research papers
Natural or artificially manufactured peptides attract scientific interest worldwide owing to their wide array of pharmaceutical and biological activities. X-ray structural studies are used to provide a precise extraction of information, which can be used to enable a better understanding of the function and physicochemical characteristics of peptides. Although it is vulnerable to disassociation, one of the most vital human peptide hormones, somatostatin, plays a regulatory role in the endocrine system as well as in the release of numerous secondary hormones. This study reports the successful crystallization and complete structural model of octreotide, a stable octapeptide analogue of somatostatin. Common obstacles in crystallographic studies arising from the intrinsic difficulties of obtaining a suitable single-crystal specimen were efficiently overcome as polycrystalline material was employed for synchrotron and laboratory X-ray powder diffraction (XPD) measurements. Data collection and preliminary analysis led to the identification of unit-cell symmetry [orthorhombic, P212121, a = 18.5453 (15), b = 30.1766 (25), c = 39.798 (4) Å], a process which was later followed by complete structure characterization and refinement, underlying the efficacy of the suggested (XPD) approach.
Keywords: peptides; drug design; octreotide; somatostatin; X-ray crystallography; powder diffraction.
Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520619006012/ra5052sup1.cif |
CCDC reference: 1922522
(I) top
Crystal data top
C149N30O78S6 | b = 30.177 (3) Å |
Mr = 3650.14 | c = 39.798 (4) Å |
Orthorhombic, P212121 | V = 22272 (3) Å3 |
a = 18.5453 (15) Å | Z = 4 |
Refinement top
Least-squares matrix: userblocks | Profile function: CW Profile function number 5 with 16 terms Profile function not installed. This is an error & should not happen! Peak tails are ignored where the intensity is below 0.0050 times the peak Aniso. broadening axis 0.0 0.0 1.0 |
Rp = 0.107 | 823 parameters |
Rwp = 0.139 | 643 restraints |
Rexp = 0.080 | (Δ/σ)max = 0.06 |
R(F2) = 0.31202 | Background function: GSAS Background function number 1 with 12 terms. Shifted Chebyshev function of 1st kind 1: 145.132 2: 66.2011 3: 4.06665 4: -47.7892 5: -5.02252 6: 5.43417 7: 4.79478 8: -3.54839 9: -0.640357 10: 1.12381 11: 1.89104 12: -7.747810E-02 |
7002 data points |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
x | y | z | Uiso*/Ueq | ||
N_DPN_1_A | −0.03149 | 0.62008 | 0.41442 | 0.2083* | |
CA_DPN_1_A | −0.00922 | 0.6497 | 0.38766 | 0.2083* | |
C_DPN_1_A | −0.03699 | 0.63284 | 0.35459 | 0.2083* | |
O_DPN_1_A | −0.10304 | 0.62684 | 0.35047 | 0.2083* | |
CB_DPN_1_A | −0.03882 | 0.69606 | 0.39407 | 0.2083* | |
CG_DPN_1_A | −0.01051 | 0.72718 | 0.36738 | 0.2083* | |
CD1_DPN_1_A | −0.04988 | 0.73421 | 0.33816 | 0.2083* | |
CD2_DPN_1_A | 0.05505 | 0.74872 | 0.37201 | 0.2083* | |
CE1_DPN_1_A | −0.02378 | 0.7628 | 0.31361 | 0.2083* | |
CE2_DPN_1_A | 0.08115 | 0.77725 | 0.34748 | 0.2083* | |
CZ_DPN_1_A | 0.04174 | 0.78428 | 0.31826 | 0.2083* | |
N_CYS_2_A | 0.01186 | 0.62505 | 0.33092 | 0.2083* | |
CA_CYS_2_A | −0.0076 | 0.60855 | 0.29775 | 0.2083* | |
C_CYS_2_A | 0.01914 | 0.56126 | 0.29303 | 0.2083* | |
O_CYS_2_A | 0.08164 | 0.55132 | 0.30009 | 0.2083* | |
CB_CYS_2_A | 0.02475 | 0.63807 | 0.27034 | 0.2083* | |
SG_CYS_2_A | −0.02017 | 0.6906 | 0.26406 | 0.2083* | |
N_PHE_3_A | −0.02804 | 0.53203 | 0.28107 | 0.2083* | |
CA_PHE_3_A | −0.00706 | 0.48686 | 0.27544 | 0.2083* | |
C_PHE_3_A | −0.02205 | 0.47255 | 0.23971 | 0.2083* | |
O_PHE_3_A | −0.08045 | 0.47951 | 0.22624 | 0.2083* | |
CB_PHE_3_A | −0.0399 | 0.45508 | 0.30059 | 0.2083* | |
CG_PHE_3_A | 0.00011 | 0.4123 | 0.3025 | 0.2083* | |
CD1_PHE_3_A | 0.07333 | 0.412 | 0.30987 | 0.2083* | |
CD2_PHE_3_A | −0.03424 | 0.37267 | 0.29635 | 0.2083* | |
CE1_PHE_3_A | 0.11097 | 0.37294 | 0.31115 | 0.2083* | |
CE2_PHE_3_A | 0.00307 | 0.33347 | 0.29781 | 0.2083* | |
CZ_PHE_3_A | 0.07581 | 0.33353 | 0.30514 | 0.2083* | |
N_DTR_4_A | 0.03219 | 0.45177 | 0.22486 | 0.2083* | |
CA_DTR_4_A | 0.0247 | 0.43606 | 0.19079 | 0.2083* | |
C_DTR_4_A | 0.01278 | 0.47381 | 0.16594 | 0.2083* | |
O_DTR_4_A | 0.05851 | 0.50317 | 0.16199 | 0.2083* | |
CB_DTR_4_A | 0.08827 | 0.40591 | 0.18313 | 0.2083* | |
CG_DTR_4_A | 0.07333 | 0.38155 | 0.15114 | 0.2083* | |
CD1_DTR_4_A | 0.01003 | 0.37873 | 0.1326 | 0.2083* | |
CD2_DTR_4_A | 0.12607 | 0.35574 | 0.13252 | 0.2083* | |
CE2_DTR_4_A | 0.08843 | 0.33857 | 0.10305 | 0.2083* | |
CE3_DTR_4_A | 0.19725 | 0.34768 | 0.13895 | 0.2083* | |
NE1_DTR_4_A | 0.02108 | 0.35312 | 0.1048 | 0.2083* | |
CZ2_DTR_4_A | 0.12629 | 0.31249 | 0.08083 | 0.2083* | |
CZ3_DTR_4_A | 0.2331 | 0.32147 | 0.11589 | 0.2083* | |
CH2_DTR_4_A | 0.19789 | 0.30437 | 0.08779 | 0.2083* | |
N_LYS_5_A | −0.04804 | 0.47096 | 0.14832 | 0.2083* | |
CA_LYS_5_A | −0.07172 | 0.50323 | 0.1232 | 0.2083* | |
C_LYS_5_A | −0.12763 | 0.53684 | 0.13599 | 0.2083* | |
O_LYS_5_A | −0.15174 | 0.56553 | 0.11772 | 0.2083* | |
CB_LYS_5_A | −0.10283 | 0.47878 | 0.09289 | 0.2083* | |
CG_LYS_5_A | −0.04902 | 0.45949 | 0.06827 | 0.2083* | |
CD_LYS_5_A | −0.0832 | 0.42374 | 0.04661 | 0.2083* | |
CE_LYS_5_A | −0.03769 | 0.41234 | 0.0158 | 0.2083* | |
NZ_LYS_5_A | 0.0028 | 0.37009 | 0.01789 | 0.2083* | |
N_THR_6_A | −0.14845 | 0.53273 | 0.1676 | 0.2083* | |
CA_THR_6_A | −0.20183 | 0.56262 | 0.18184 | 0.2083* | |
C_THR_6_A | −0.17503 | 0.58356 | 0.21386 | 0.2083* | |
O_THR_6_A | −0.12914 | 0.5652 | 0.23097 | 0.2083* | |
CB_THR_6_A | −0.27382 | 0.53925 | 0.18956 | 0.2083* | |
CG2_THR_6_A | −0.31135 | 0.52401 | 0.158 | 0.2083* | |
OG1_THR_6_A | −0.26077 | 0.50254 | 0.21172 | 0.2083* | |
N_CYS_7_A | −0.20528 | 0.6224 | 0.22124 | 0.2083* | |
CA_CYS_7_A | −0.18927 | 0.64914 | 0.25114 | 0.2083* | |
C_CYS_7_A | −0.26158 | 0.66011 | 0.26843 | 0.2083* | |
O_CYS_7_A | −0.31701 | 0.66196 | 0.25185 | 0.2083* | |
CB_CYS_7_A | −0.14651 | 0.69099 | 0.24212 | 0.2083* | |
SG_CYS_7_A | −0.06713 | 0.68519 | 0.21536 | 0.2083* | |
N_THR_8_A | −0.25953 | 0.66707 | 0.3014 | 0.2083* | |
CA_THR_8_A | −0.32461 | 0.67734 | 0.32044 | 0.2083* | |
C_THR_8_A | −0.31194 | 0.71472 | 0.34557 | 0.2083* | |
O_THR_8_A | −0.35912 | 0.72042 | 0.36831 | 0.2083* | |
CB_THR_8_A | −0.35249 | 0.63622 | 0.33934 | 0.2083* | |
CG2_THR_8_A | −0.36074 | 0.59735 | 0.31534 | 0.2083* | |
OG1_THR_8_A | −0.30256 | 0.62449 | 0.36532 | 0.2083* | |
N_DPN_1_B | −0.53189 | 0.724 | 0.25099 | 0.2083* | |
CA_DPN_1_B | −0.45629 | 0.73331 | 0.24361 | 0.2083* | |
C_DPN_1_B | −0.44593 | 0.73368 | 0.20561 | 0.2083* | |
O_DPN_1_B | −0.48994 | 0.75366 | 0.1879 | 0.2083* | |
CB_DPN_1_B | −0.43822 | 0.77748 | 0.26135 | 0.2083* | |
CG_DPN_1_B | −0.36176 | 0.7925 | 0.25434 | 0.2083* | |
CD1_DPN_1_B | −0.34542 | 0.81629 | 0.22587 | 0.2083* | |
CD2_DPN_1_B | −0.30655 | 0.78192 | 0.2765 | 0.2083* | |
CE1_DPN_1_B | −0.27533 | 0.82944 | 0.21961 | 0.2083* | |
CE2_DPN_1_B | −0.23585 | 0.79485 | 0.27006 | 0.2083* | |
CZ_DPN_1_B | −0.21973 | 0.81897 | 0.24165 | 0.2083* | |
N_CYS_2_B | −0.39077 | 0.71161 | 0.19255 | 0.2083* | |
CA_CYS_2_B | −0.38064 | 0.71081 | 0.15611 | 0.2083* | |
C_CYS_2_B | −0.34758 | 0.66753 | 0.1436 | 0.2083* | |
O_CYS_2_B | −0.31787 | 0.64185 | 0.1632 | 0.2083* | |
CB_CYS_2_B | −0.33599 | 0.75051 | 0.14443 | 0.2083* | |
SG_CYS_2_B | −0.24788 | 0.75382 | 0.1633 | 0.2083* | |
N_PHE_3_B | −0.35357 | 0.65945 | 0.11091 | 0.2083* | |
CA_PHE_3_B | −0.32407 | 0.61925 | 0.09591 | 0.2083* | |
C_PHE_3_B | −0.28174 | 0.62787 | 0.06365 | 0.2083* | |
O_PHE_3_B | −0.30159 | 0.6557 | 0.04314 | 0.2083* | |
CB_PHE_3_B | −0.38436 | 0.58525 | 0.08933 | 0.2083* | |
CG_PHE_3_B | −0.363 | 0.54807 | 0.06588 | 0.2083* | |
CD1_PHE_3_B | −0.34046 | 0.50751 | 0.07827 | 0.2083* | |
CD2_PHE_3_B | −0.36494 | 0.55417 | 0.03141 | 0.2083* | |
CE1_PHE_3_B | −0.32084 | 0.47364 | 0.05671 | 0.2083* | |
CE2_PHE_3_B | −0.34537 | 0.5205 | 0.00972 | 0.2083* | |
CZ_PHE_3_B | −0.32332 | 0.48014 | 0.02236 | 0.2083* | |
N_DTR_4_B | −0.22378 | 0.60281 | 0.05938 | 0.2083* | |
CA_DTR_4_B | −0.17983 | 0.60563 | 0.0295 | 0.2083* | |
C_DTR_4_B | −0.14947 | 0.6507 | 0.02246 | 0.2083* | |
O_DTR_4_B | −0.11593 | 0.67201 | 0.04435 | 0.2083* | |
CB_DTR_4_B | −0.11857 | 0.57243 | 0.03319 | 0.2083* | |
CG_DTR_4_B | −0.08865 | 0.56066 | −0.0009 | 0.2083* | |
CD1_DTR_4_B | −0.11022 | 0.5263 | −0.02189 | 0.2083* | |
CD2_DTR_4_B | −0.02944 | 0.5829 | −0.019 | 0.2083* | |
CE2_DTR_4_B | −0.02125 | 0.55841 | −0.05076 | 0.2083* | |
CE3_DTR_4_B | 0.01375 | 0.61892 | −0.01118 | 0.2083* | |
NE1_DTR_4_B | −0.07037 | 0.52573 | −0.05066 | 0.2083* | |
CZ2_DTR_4_B | 0.03149 | 0.57243 | −0.07307 | 0.2083* | |
CZ3_DTR_4_B | 0.06578 | 0.63158 | −0.0344 | 0.2083* | |
CH2_DTR_4_B | 0.0743 | 0.60878 | −0.06468 | 0.2083* | |
N_LYS_5_B | −0.16209 | 0.66531 | −0.00847 | 0.2083* | |
CA_LYS_5_B | −0.13675 | 0.70743 | −0.02206 | 0.2083* | |
C_LYS_5_B | −0.1663 | 0.74822 | −0.00405 | 0.2083* | |
O_LYS_5_B | −0.13378 | 0.78361 | −0.0056 | 0.2083* | |
CB_LYS_5_B | −0.1512 | 0.70948 | −0.05995 | 0.2083* | |
CG_LYS_5_B | −0.10919 | 0.67486 | −0.07965 | 0.2083* | |
CD_LYS_5_B | −0.13022 | 0.6737 | −0.11651 | 0.2083* | |
CE_LYS_5_B | −0.08498 | 0.64013 | −0.13566 | 0.2083* | |
NZ_LYS_5_B | −0.08725 | 0.64762 | −0.17257 | 0.2083* | |
N_THR_6_B | −0.22809 | 0.74352 | 0.01246 | 0.2083* | |
CA_THR_6_B | −0.25974 | 0.7801 | 0.03131 | 0.2083* | |
C_THR_6_B | −0.20598 | 0.79206 | 0.05892 | 0.2083* | |
O_THR_6_B | −0.19671 | 0.83084 | 0.06764 | 0.2083* | |
CB_THR_6_B | −0.33383 | 0.76867 | 0.04643 | 0.2083* | |
CG2_THR_6_B | −0.38565 | 0.75409 | 0.01897 | 0.2083* | |
OG1_THR_6_B | −0.32634 | 0.73411 | 0.07088 | 0.2083* | |
N_CYS_7_B | −0.17056 | 0.75823 | 0.07257 | 0.2083* | |
CA_CYS_7_B | −0.11696 | 0.76502 | 0.09875 | 0.2083* | |
C_CYS_7_B | −0.04632 | 0.77745 | 0.08151 | 0.2083* | |
O_CYS_7_B | 0.00442 | 0.75117 | 0.08026 | 0.2083* | |
CB_CYS_7_B | −0.10579 | 0.72251 | 0.11905 | 0.2083* | |
SG_CYS_7_B | −0.18274 | 0.70395 | 0.14307 | 0.2083* | |
N_THR_8_B | −0.04384 | 0.81778 | 0.06809 | 0.2083* | |
CA_THR_8_B | 0.0199 | 0.83428 | 0.05076 | 0.2083* | |
C_THR_8_B | 0.06891 | 0.85963 | 0.07463 | 0.2083* | |
O_THR_8_B | 0.11135 | 0.888 | 0.06191 | 0.2083* | |
CB_THR_8_B | −0.00022 | 0.86454 | 0.02103 | 0.2083* | |
CG2_THR_8_B | −0.04357 | 0.83912 | −0.00505 | 0.2083* | |
OG1_THR_8_B | −0.04168 | 0.90149 | 0.03294 | 0.2083* | |
N_DPN_1_C | 0.11502 | 0.56013 | 0.37791 | 0.2083* | |
CA_DPN_1_C | 0.1677 | 0.52862 | 0.3656 | 0.2083* | |
C_DPN_1_C | 0.20733 | 0.5483 | 0.33635 | 0.2083* | |
O_DPN_1_C | 0.23138 | 0.58691 | 0.33813 | 0.2083* | |
CB_DPN_1_C | 0.22124 | 0.51778 | 0.39349 | 0.2083* | |
CG_DPN_1_C | 0.275 | 0.48365 | 0.38135 | 0.2083* | |
CD1_DPN_1_C | 0.32628 | 0.49505 | 0.35741 | 0.2083* | |
CD2_DPN_1_C | 0.27311 | 0.4408 | 0.39412 | 0.2083* | |
CE1_DPN_1_C | 0.37562 | 0.46367 | 0.34622 | 0.2083* | |
CE2_DPN_1_C | 0.32245 | 0.40942 | 0.38296 | 0.2083* | |
CZ_DPN_1_C | 0.37373 | 0.42085 | 0.35904 | 0.2083* | |
N_CYS_2_C | 0.21493 | 0.52279 | 0.30939 | 0.2083* | |
CA_CYS_2_C | 0.25262 | 0.53829 | 0.27951 | 0.2083* | |
C_CYS_2_C | 0.20361 | 0.53657 | 0.24883 | 0.2083* | |
O_CYS_2_C | 0.15427 | 0.50946 | 0.247 | 0.2083* | |
CB_CYS_2_C | 0.32035 | 0.51062 | 0.27338 | 0.2083* | |
SG_CYS_2_C | 0.30239 | 0.45253 | 0.26625 | 0.2083* | |
N_PHE_3_C | 0.21763 | 0.5658 | 0.22479 | 0.2083* | |
CA_PHE_3_C | 0.17417 | 0.56789 | 0.19411 | 0.2083* | |
C_PHE_3_C | 0.211 | 0.55201 | 0.16189 | 0.2083* | |
O_PHE_3_C | 0.26961 | 0.56709 | 0.153 | 0.2083* | |
CB_PHE_3_C | 0.14812 | 0.6157 | 0.1886 | 0.2083* | |
CG_PHE_3_C | 0.10579 | 0.6225 | 0.15664 | 0.2083* | |
CD1_PHE_3_C | 0.03365 | 0.61083 | 0.15503 | 0.2083* | |
CD2_PHE_3_C | 0.13782 | 0.64079 | 0.1283 | 0.2083* | |
CE1_PHE_3_C | −0.00572 | 0.61696 | 0.12586 | 0.2083* | |
CE2_PHE_3_C | 0.099 | 0.64679 | 0.09905 | 0.2083* | |
CZ_PHE_3_C | 0.02707 | 0.63492 | 0.09779 | 0.2083* | |
N_DTR_4_C | 0.17552 | 0.52139 | 0.14448 | 0.2083* | |
CA_DTR_4_C | 0.20215 | 0.50472 | 0.11269 | 0.2083* | |
C_DTR_4_C | 0.27764 | 0.48739 | 0.11473 | 0.2083* | |
O_DTR_4_C | 0.29716 | 0.46045 | 0.13667 | 0.2083* | |
CB_DTR_4_C | 0.15325 | 0.46741 | 0.09993 | 0.2083* | |
CG_DTR_4_C | 0.16948 | 0.45485 | 0.06385 | 0.2083* | |
CD1_DTR_4_C | 0.19935 | 0.41529 | 0.05257 | 0.2083* | |
CD2_DTR_4_C | 0.15659 | 0.48063 | 0.03277 | 0.2083* | |
CE2_DTR_4_C | 0.18193 | 0.45267 | 0.00487 | 0.2083* | |
CE3_DTR_4_C | 0.12817 | 0.52225 | 0.02684 | 0.2083* | |
NE1_DTR_4_C | 0.20652 | 0.41489 | 0.01852 | 0.2083* | |
CZ2_DTR_4_C | 0.1767 | 0.4689 | −0.02764 | 0.2083* | |
CZ3_DTR_4_C | 0.12397 | 0.53697 | −0.00626 | 0.2083* | |
CH2_DTR_4_C | 0.14775 | 0.51102 | −0.03294 | 0.2083* | |
N_LYS_5_C | 0.32116 | 0.50472 | 0.09156 | 0.2083* | |
CA_LYS_5_C | 0.39697 | 0.49339 | 0.08591 | 0.2083* | |
C_LYS_5_C | 0.44852 | 0.50151 | 0.11511 | 0.2083* | |
O_LYS_5_C | 0.50137 | 0.47745 | 0.11913 | 0.2083* | |
CB_LYS_5_C | 0.42485 | 0.51758 | 0.05465 | 0.2083* | |
CG_LYS_5_C | 0.39962 | 0.49747 | 0.02171 | 0.2083* | |
CD_LYS_5_C | 0.42787 | 0.45054 | 0.01774 | 0.2083* | |
CE_LYS_5_C | 0.40495 | 0.43033 | −0.01553 | 0.2083* | |
NZ_LYS_5_C | 0.43326 | 0.38447 | −0.0192 | 0.2083* | |
N_THR_6_C | 0.43386 | 0.53525 | 0.13533 | 0.2083* | |
CA_THR_6_C | 0.48082 | 0.54552 | 0.16355 | 0.2083* | |
C_THR_6_C | 0.48368 | 0.50439 | 0.18571 | 0.2083* | |
O_THR_6_C | 0.5369 | 0.49631 | 0.20313 | 0.2083* | |
CB_THR_6_C | 0.45467 | 0.58605 | 0.18343 | 0.2083* | |
CG2_THR_6_C | 0.50584 | 0.59566 | 0.21237 | 0.2083* | |
OG1_THR_6_C | 0.45246 | 0.62376 | 0.16157 | 0.2083* | |
N_CYS_7_C | 0.42544 | 0.47881 | 0.18493 | 0.2083* | |
CA_CYS_7_C | 0.42021 | 0.43752 | 0.20358 | 0.2083* | |
C_CYS_7_C | 0.47694 | 0.40471 | 0.19132 | 0.2083* | |
O_CYS_7_C | 0.50762 | 0.37986 | 0.21119 | 0.2083* | |
CB_CYS_7_C | 0.34602 | 0.41664 | 0.19855 | 0.2083* | |
SG_CYS_7_C | 0.27263 | 0.4461 | 0.21795 | 0.2083* | |
N_THR_8_C | 0.48896 | 0.40455 | 0.1584 | 0.2083* | |
CA_THR_8_C | 0.54148 | 0.37519 | 0.14275 | 0.2083* | |
C_THR_8_C | 0.61778 | 0.38964 | 0.15219 | 0.2083* | |
O_THR_8_C | 0.66966 | 0.36389 | 0.14536 | 0.2083* | |
CB_THR_8_C | 0.53302 | 0.37489 | 0.10415 | 0.2083* | |
CG2_THR_8_C | 0.56505 | 0.41694 | 0.08835 | 0.2083* | |
OG1_THR_8_C | 0.5671 | 0.33622 | 0.09041 | 0.2083* | |
O_HOH_1_ | 0.26141 | 0.57196 | 0.03465 | 0.1066* | |
O_HOH_2_ | 0.19741 | 0.69706 | 0.32512 | 0.1066* | |
O_HOH_3_ | −0.14198 | 0.65752 | −0.28228 | 0.1066* | |
O_HOH_4_ | −0.26379 | 0.57103 | −0.03965 | 0.1066* | |
O_HOH_5_ | −0.01208 | 0.99175 | 0.07661 | 0.1066* | |
O_HOH_6_ | −0.17546 | 0.37227 | 0.17609 | 0.1066* | |
O_HOH_8_ | −0.25861 | 0.65739 | 0.43115 | 0.1066* | |
O_HOH_9_ | 0.1121 | 0.07628 | 0.0346 | 0.1066* | |
O_HOH_10_ | −0.1609 | 0.73046 | −0.18594 | 0.1066* | |
O_HOH_11_ | −0.08406 | 0.29476 | 0.06483 | 0.1066* | |
O_HOH_12_ | 0.48303 | 0.52736 | 0.27441 | 0.1066* | |
O_HOH_13_ | −0.51522 | 0.72579 | 0.0701 | 0.1066* | |
O_HOH_14_ | 0.43202 | 0.64758 | 0.07729 | 0.1066* | |
O_HOH_15_ | −0.51603 | 0.69577 | 0.3268 | 0.1066* | |
O_HOH_16_ | 0.7527 | 0.42297 | 0.26803 | 0.1066* | |
O_HOH_17_ | −0.58522 | 0.57246 | 0.34067 | 0.1066* | |
O_HOH_18_ | −0.06978 | 0.51533 | −0.13478 | 0.1066* | |
O_HOH_19_ | −0.23305 | 0.58813 | −0.12629 | 0.1066* | |
O_HOH_20_ | 0.45796 | 0.29881 | 0.02023 | 0.1066* | |
O_HOH_21_ | 0.60112 | 0.19677 | 0.11362 | 0.1066* | |
O_HOH_22_ | 0.79028 | 0.24648 | 0.07536 | 0.1066* | |
O_HOH_23_ | −0.58209 | 0.6387 | 0.27125 | 0.1066* | |
O_HOH_24_ | 0.58678 | 0.34639 | 0.00568 | 0.1066* | |
O_HOH_25_ | 0.53307 | 0.11764 | 0.09372 | 0.1066* | |
O_HOH_26_ | −0.12828 | 0.38699 | −0.0547 | 0.1066* | |
O_HOH_27_ | 0.05365 | 0.23263 | 0.02809 | 0.1066* | |
O_HOH_28_ | 0.61983 | 0.25506 | 0.19609 | 0.1066* | |
O_HOH_29_ | 0.21013 | 0.7182 | 0.09717 | 0.1066* | |
O_HOH_30_ | 0.62032 | 0.54389 | 0.24403 | 0.1066* | |
O_HOH_31_ | 0.67629 | 0.11612 | 0.11355 | 0.1066* | |
O_HOH_32_ | 0.69559 | 0.3331 | 0.05445 | 0.1066* | |
O_HOH_33_ | 0.42075 | 0.29562 | −0.05719 | 0.1066* | |
O_HOH_34_ | −0.07123 | 0.29483 | −0.02163 | 0.1066* | |
O_HOH_35_ | 0.10784 | 0.38165 | −0.03322 | 0.1066* | |
O_HOH_36_ | 0.56429 | 0.24042 | 0.03932 | 0.1066* | |
O_HOH_37_ | 0.16382 | 0.67303 | 0.3908 | 0.1066* | |
O_HOH_38_ | 0.26869 | 0.37184 | −0.05885 | 0.1066* | |
O_HOH_39_ | 0.71803 | 0.14601 | 0.25293 | 0.1066* | |
O_HOH_40_ | 0.68869 | 0.26935 | 0.0049 | 0.1066* | |
O_HOH_41_ | 0.83687 | 0.35713 | 0.34344 | 0.1066* | |
O_HOH_42_ | −0.25203 | 0.43586 | −0.06553 | 0.1066* | |
O_HOH_43_ | 0.79357 | 0.25327 | 0.28436 | 0.1066* | |
O_HOH_44_ | 0.28509 | 0.68871 | 0.16765 | 0.1066* | |
O_HOH_45_ | 0.74941 | 0.33784 | 0.29097 | 0.1066* | |
C1_OXL_53_ | −0.15411 | 0.52013 | 0.35002 | 0.5986* | |
O1_OXL_53_ | −0.17433 | 0.55944 | 0.34635 | 0.5986* | |
C2_OXL_53_ | −0.12111 | 0.50658 | 0.38178 | 0.5986* | |
O2_OXL_53_ | −0.11005 | 0.53481 | 0.40422 | 0.5986* | |
O3_OXL_53_ | −0.1616 | 0.49203 | 0.32725 | 0.5986* | |
O4_OXL_53_ | −0.1045 | 0.46695 | 0.38572 | 0.5986* |