USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 227 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 SER OG : rot -150:sc= 0.119 USER MOD Set 1.2: A 33 ASN : amide:sc= -0.396 X(o=-0.28,f=-0.72) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -1.77! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot -150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 46 N CYS A 4 8.313 9.275 8.244 1.00 0.00 N ATOM 47 CA CYS A 4 7.714 7.975 7.828 1.00 0.00 C ATOM 48 C CYS A 4 6.936 7.308 9.019 1.00 0.00 C ATOM 49 O CYS A 4 7.117 7.646 10.195 1.00 0.00 O ATOM 50 CB CYS A 4 8.754 6.996 7.261 1.00 0.00 C ATOM 51 SG CYS A 4 9.922 6.100 8.306 1.00 0.00 S ATOM 0 HA CYS A 4 7.013 8.203 7.025 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.199 6.244 6.699 1.00 0.00 H new ATOM 0 HB3 CYS A 4 9.349 7.557 6.541 1.00 0.00 H new ATOM 56 N ILE A 5 6.048 6.335 8.670 1.00 0.00 N ATOM 57 CA ILE A 5 5.281 5.565 9.728 1.00 0.00 C ATOM 58 C ILE A 5 5.938 4.176 9.729 1.00 0.00 C ATOM 59 O ILE A 5 5.630 3.320 8.900 1.00 0.00 O ATOM 60 CB ILE A 5 3.726 5.384 9.468 1.00 0.00 C ATOM 61 CG1 ILE A 5 3.048 6.658 8.939 1.00 0.00 C ATOM 62 CG2 ILE A 5 3.010 4.922 10.777 1.00 0.00 C ATOM 63 CD1 ILE A 5 3.150 7.864 9.831 1.00 0.00 C ATOM 0 H ILE A 5 5.841 6.063 7.709 1.00 0.00 H new ATOM 0 HA ILE A 5 5.332 6.120 10.665 1.00 0.00 H new ATOM 0 HB ILE A 5 3.631 4.622 8.694 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.484 6.906 7.971 1.00 0.00 H new ATOM 0 HG13 ILE A 5 1.993 6.443 8.767 1.00 0.00 H new ATOM 0 HG21 ILE A 5 1.944 4.801 10.585 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.430 3.971 11.105 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.156 5.671 11.555 1.00 0.00 H new ATOM 0 HD11 ILE A 5 2.639 8.706 9.364 1.00 0.00 H new ATOM 0 HD12 ILE A 5 2.685 7.646 10.793 1.00 0.00 H new ATOM 0 HD13 ILE A 5 4.199 8.116 9.984 1.00 0.00 H new ATOM 75 N ALA A 6 6.852 3.904 10.661 1.00 0.00 N ATOM 76 CA ALA A 6 7.574 2.595 10.637 1.00 0.00 C ATOM 77 C ALA A 6 6.732 1.375 11.180 1.00 0.00 C ATOM 78 O ALA A 6 7.283 0.292 11.401 1.00 0.00 O ATOM 79 CB ALA A 6 8.846 2.799 11.484 1.00 0.00 C ATOM 0 H ALA A 6 7.115 4.532 11.420 1.00 0.00 H new ATOM 0 HA ALA A 6 7.791 2.328 9.603 1.00 0.00 H new ATOM 0 HB1 ALA A 6 9.421 1.873 11.506 1.00 0.00 H new ATOM 0 HB2 ALA A 6 9.452 3.592 11.045 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.566 3.076 12.500 1.00 0.00 H new ATOM 85 N GLU A 7 5.411 1.566 11.384 1.00 0.00 N ATOM 86 CA GLU A 7 4.518 0.606 12.083 1.00 0.00 C ATOM 87 C GLU A 7 3.173 0.376 11.401 1.00 0.00 C ATOM 88 O GLU A 7 2.570 1.300 10.877 1.00 0.00 O ATOM 89 CB GLU A 7 4.288 1.146 13.537 1.00 0.00 C ATOM 90 CG GLU A 7 5.343 0.775 14.606 1.00 0.00 C ATOM 91 CD GLU A 7 6.654 1.569 14.576 1.00 0.00 C ATOM 92 OE1 GLU A 7 7.754 1.049 14.391 1.00 0.00 O ATOM 93 OE2 GLU A 7 6.459 2.911 14.784 1.00 0.00 O ATOM 0 H GLU A 7 4.924 2.403 11.064 1.00 0.00 H new ATOM 0 HA GLU A 7 5.012 -0.365 12.072 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.226 2.233 13.487 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.318 0.787 13.881 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.891 0.900 15.590 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.582 -0.283 14.497 1.00 0.00 H new ATOM 101 N ASP A 8 2.720 -0.898 11.513 1.00 0.00 N ATOM 102 CA ASP A 8 1.348 -1.342 11.173 1.00 0.00 C ATOM 103 C ASP A 8 0.480 -0.871 12.371 1.00 0.00 C ATOM 104 O ASP A 8 0.784 -1.059 13.556 1.00 0.00 O ATOM 105 CB ASP A 8 1.199 -2.873 11.038 1.00 0.00 C ATOM 106 CG ASP A 8 2.139 -3.532 10.009 1.00 0.00 C ATOM 107 OD1 ASP A 8 2.592 -2.959 9.017 1.00 0.00 O ATOM 108 OD2 ASP A 8 2.401 -4.839 10.327 1.00 0.00 O ATOM 0 H ASP A 8 3.311 -1.659 11.849 1.00 0.00 H new ATOM 0 HA ASP A 8 1.062 -0.931 10.205 1.00 0.00 H new ATOM 0 HB2 ASP A 8 1.377 -3.327 12.013 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.169 -3.100 10.764 1.00 0.00 H new ATOM 114 N TYR A 9 -0.603 -0.223 11.977 1.00 0.00 N ATOM 115 CA TYR A 9 -1.528 0.570 12.857 1.00 0.00 C ATOM 116 C TYR A 9 -0.777 1.723 13.649 1.00 0.00 C ATOM 117 O TYR A 9 -1.222 2.123 14.729 1.00 0.00 O ATOM 118 CB TYR A 9 -2.280 -0.422 13.813 1.00 0.00 C ATOM 119 CG TYR A 9 -3.158 -1.454 13.064 1.00 0.00 C ATOM 120 CD1 TYR A 9 -4.342 -1.051 12.435 1.00 0.00 C ATOM 121 CD2 TYR A 9 -2.688 -2.759 12.869 1.00 0.00 C ATOM 122 CE1 TYR A 9 -5.030 -1.932 11.603 1.00 0.00 C ATOM 123 CE2 TYR A 9 -3.377 -3.637 12.037 1.00 0.00 C ATOM 124 CZ TYR A 9 -4.544 -3.222 11.400 1.00 0.00 C ATOM 125 OH TYR A 9 -5.204 -4.077 10.555 1.00 0.00 O ATOM 0 H TYR A 9 -0.898 -0.217 11.001 1.00 0.00 H new ATOM 0 HA TYR A 9 -2.256 1.088 12.233 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -1.548 -0.953 14.422 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -2.908 0.150 14.496 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.724 -0.053 12.595 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -1.787 -3.086 13.367 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -5.940 -1.615 11.115 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -3.007 -4.640 11.885 1.00 0.00 H new ATOM 0 HH TYR A 9 -4.733 -4.936 10.525 1.00 0.00 H new ATOM 135 N GLY A 10 0.304 2.312 13.070 1.00 0.00 N ATOM 136 CA GLY A 10 0.937 3.557 13.567 1.00 0.00 C ATOM 137 C GLY A 10 0.181 4.758 13.019 1.00 0.00 C ATOM 138 O GLY A 10 -0.411 4.726 11.937 1.00 0.00 O ATOM 0 H GLY A 10 0.761 1.931 12.241 1.00 0.00 H new ATOM 0 HA2 GLY A 10 0.928 3.573 14.657 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.981 3.597 13.256 1.00 0.00 H new ATOM 142 N LYS A 11 0.218 5.834 13.796 1.00 0.00 N ATOM 143 CA LYS A 11 -0.657 7.011 13.506 1.00 0.00 C ATOM 144 C LYS A 11 -0.004 7.772 12.325 1.00 0.00 C ATOM 145 O LYS A 11 1.177 8.125 12.275 1.00 0.00 O ATOM 146 CB LYS A 11 -0.818 7.975 14.688 1.00 0.00 C ATOM 147 CG LYS A 11 -2.006 8.972 14.620 1.00 0.00 C ATOM 148 CD LYS A 11 -1.720 10.325 13.931 1.00 0.00 C ATOM 149 CE LYS A 11 -2.998 11.154 13.712 1.00 0.00 C ATOM 150 NZ LYS A 11 -2.705 12.432 13.041 1.00 0.00 N ATOM 0 H LYS A 11 0.819 5.936 14.614 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.658 6.642 13.281 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.922 7.383 15.597 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.103 8.550 14.786 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.830 8.488 14.096 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.346 9.170 15.636 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.018 10.897 14.538 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.238 10.145 12.970 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.706 10.581 13.113 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.476 11.347 14.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -3.588 12.965 12.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.049 12.988 13.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.271 12.246 12.114 1.00 0.00 H new ATOM 163 N CYS A 12 -0.914 7.954 11.395 1.00 0.00 N ATOM 164 CA CYS A 12 -0.634 8.428 10.022 1.00 0.00 C ATOM 165 C CYS A 12 -1.765 9.371 9.530 1.00 0.00 C ATOM 166 O CYS A 12 -2.654 9.820 10.263 1.00 0.00 O ATOM 167 CB CYS A 12 -0.474 7.155 9.137 1.00 0.00 C ATOM 168 SG CYS A 12 -2.040 6.378 8.673 1.00 0.00 S ATOM 0 H CYS A 12 -1.905 7.776 11.559 1.00 0.00 H new ATOM 0 HA CYS A 12 0.279 9.021 9.973 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.070 7.421 8.231 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.136 6.427 9.672 1.00 0.00 H new ATOM 173 N THR A 13 -1.658 9.675 8.235 1.00 0.00 N ATOM 174 CA THR A 13 -2.684 10.403 7.448 1.00 0.00 C ATOM 175 C THR A 13 -2.662 9.806 6.009 1.00 0.00 C ATOM 176 O THR A 13 -1.606 9.533 5.423 1.00 0.00 O ATOM 177 CB THR A 13 -2.396 11.945 7.356 1.00 0.00 C ATOM 178 OG1 THR A 13 -1.011 12.246 7.535 1.00 0.00 O ATOM 179 CG2 THR A 13 -3.090 12.786 8.417 1.00 0.00 C ATOM 0 H THR A 13 -0.840 9.421 7.681 1.00 0.00 H new ATOM 0 HA THR A 13 -3.650 10.286 7.939 1.00 0.00 H new ATOM 0 HB THR A 13 -2.768 12.191 6.362 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.875 13.214 7.469 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.833 13.836 8.275 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.169 12.662 8.331 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.765 12.464 9.406 1.00 0.00 H new ATOM 187 N TRP A 14 -3.872 9.635 5.445 1.00 0.00 N ATOM 188 CA TRP A 14 -4.039 9.304 3.997 1.00 0.00 C ATOM 189 C TRP A 14 -4.171 10.693 3.306 1.00 0.00 C ATOM 190 O TRP A 14 -5.129 11.448 3.507 1.00 0.00 O ATOM 191 CB TRP A 14 -5.255 8.374 3.764 1.00 0.00 C ATOM 192 CG TRP A 14 -5.136 7.588 2.448 1.00 0.00 C ATOM 193 CD1 TRP A 14 -4.069 6.721 2.098 1.00 0.00 C ATOM 194 CD2 TRP A 14 -6.018 7.537 1.385 1.00 0.00 C ATOM 195 NE1 TRP A 14 -4.277 6.122 0.844 1.00 0.00 N ATOM 196 CE2 TRP A 14 -5.490 6.642 0.419 1.00 0.00 C ATOM 197 CE3 TRP A 14 -7.260 8.186 1.160 1.00 0.00 C ATOM 198 CZ2 TRP A 14 -6.206 6.387 -0.776 1.00 0.00 C ATOM 199 CZ3 TRP A 14 -7.943 7.922 -0.027 1.00 0.00 C ATOM 200 CH2 TRP A 14 -7.425 7.036 -0.980 1.00 0.00 C ATOM 0 H TRP A 14 -4.750 9.718 5.957 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.203 8.739 3.584 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -5.342 7.676 4.597 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -6.168 8.969 3.750 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -3.203 6.543 2.719 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -3.674 5.458 0.358 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -7.667 8.869 1.891 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -5.816 5.703 -1.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -8.888 8.410 -0.215 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.978 6.852 -1.889 1.00 0.00 H new ATOM 211 N GLY A 15 -3.108 11.024 2.558 1.00 0.00 N ATOM 212 CA GLY A 15 -2.841 12.405 2.064 1.00 0.00 C ATOM 213 C GLY A 15 -2.039 12.983 3.268 1.00 0.00 C ATOM 214 O GLY A 15 -2.571 13.752 4.074 1.00 0.00 O ATOM 0 H GLY A 15 -2.400 10.347 2.272 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -2.264 12.411 1.139 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.758 12.961 1.871 1.00 0.00 H new ATOM 218 N GLY A 16 -0.789 12.504 3.399 1.00 0.00 N ATOM 219 CA GLY A 16 0.008 12.665 4.623 1.00 0.00 C ATOM 220 C GLY A 16 1.310 11.852 4.559 1.00 0.00 C ATOM 221 O GLY A 16 1.941 11.680 3.509 1.00 0.00 O ATOM 0 H GLY A 16 -0.306 11.995 2.659 1.00 0.00 H new ATOM 0 HA2 GLY A 16 0.243 13.719 4.769 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -0.579 12.347 5.485 1.00 0.00 H new ATOM 225 N THR A 17 1.656 11.319 5.738 1.00 0.00 N ATOM 226 CA THR A 17 2.722 10.282 5.868 1.00 0.00 C ATOM 227 C THR A 17 2.004 8.901 5.743 1.00 0.00 C ATOM 228 O THR A 17 0.965 8.646 6.364 1.00 0.00 O ATOM 229 CB THR A 17 3.478 10.282 7.246 1.00 0.00 C ATOM 230 OG1 THR A 17 3.614 11.606 7.755 1.00 0.00 O ATOM 231 CG2 THR A 17 4.898 9.706 7.114 1.00 0.00 C ATOM 0 H THR A 17 1.221 11.580 6.623 1.00 0.00 H new ATOM 0 HA THR A 17 3.470 10.487 5.102 1.00 0.00 H new ATOM 0 HB THR A 17 2.881 9.666 7.918 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.086 11.580 8.614 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.389 9.722 8.087 1.00 0.00 H new ATOM 0 HG22 THR A 17 4.842 8.679 6.753 1.00 0.00 H new ATOM 0 HG23 THR A 17 5.471 10.308 6.408 1.00 0.00 H new ATOM 239 N LYS A 18 2.616 8.019 4.954 1.00 0.00 N ATOM 240 CA LYS A 18 2.242 6.580 4.907 1.00 0.00 C ATOM 241 C LYS A 18 3.486 5.817 5.431 1.00 0.00 C ATOM 242 O LYS A 18 4.547 6.354 5.801 1.00 0.00 O ATOM 243 CB LYS A 18 1.815 6.115 3.482 1.00 0.00 C ATOM 244 CG LYS A 18 0.700 6.898 2.743 1.00 0.00 C ATOM 245 CD LYS A 18 1.146 8.138 1.942 1.00 0.00 C ATOM 246 CE LYS A 18 -0.054 8.908 1.358 1.00 0.00 C ATOM 247 NZ LYS A 18 0.379 10.106 0.617 1.00 0.00 N ATOM 0 H LYS A 18 3.382 8.266 4.328 1.00 0.00 H new ATOM 0 HA LYS A 18 1.364 6.381 5.521 1.00 0.00 H new ATOM 0 HB2 LYS A 18 2.703 6.130 2.850 1.00 0.00 H new ATOM 0 HB3 LYS A 18 1.495 5.076 3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.197 6.213 2.060 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.040 7.215 3.478 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.722 8.800 2.589 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.807 7.829 1.133 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.619 8.253 0.694 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.726 9.201 2.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.454 10.600 0.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.897 10.742 1.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.000 9.823 -0.167 1.00 0.00 H new ATOM 260 N CYS A 19 3.303 4.498 5.515 1.00 0.00 N ATOM 261 CA CYS A 19 4.302 3.648 6.214 1.00 0.00 C ATOM 262 C CYS A 19 5.614 3.548 5.379 1.00 0.00 C ATOM 263 O CYS A 19 5.707 3.600 4.149 1.00 0.00 O ATOM 264 CB CYS A 19 3.714 2.254 6.568 1.00 0.00 C ATOM 265 SG CYS A 19 3.001 2.375 8.199 1.00 0.00 S ATOM 0 H CYS A 19 2.504 3.997 5.126 1.00 0.00 H new ATOM 0 HA CYS A 19 4.556 4.122 7.162 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.958 1.960 5.840 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.493 1.492 6.545 1.00 0.00 H new ATOM 270 N CYS A 20 6.627 3.519 6.258 1.00 0.00 N ATOM 271 CA CYS A 20 8.058 3.749 5.987 1.00 0.00 C ATOM 272 C CYS A 20 8.686 2.903 4.841 1.00 0.00 C ATOM 273 O CYS A 20 9.368 3.477 3.988 1.00 0.00 O ATOM 274 CB CYS A 20 8.814 3.445 7.296 1.00 0.00 C ATOM 275 SG CYS A 20 10.352 4.385 7.324 1.00 0.00 S ATOM 0 H CYS A 20 6.459 3.321 7.244 1.00 0.00 H new ATOM 0 HA CYS A 20 8.146 4.780 5.646 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.197 3.708 8.156 1.00 0.00 H new ATOM 0 HB3 CYS A 20 9.025 2.378 7.369 1.00 0.00 H new ATOM 280 N ARG A 21 8.470 1.574 4.837 1.00 0.00 N ATOM 281 CA ARG A 21 9.016 0.652 3.788 1.00 0.00 C ATOM 282 C ARG A 21 8.053 0.438 2.570 1.00 0.00 C ATOM 283 O ARG A 21 7.976 -0.631 1.959 1.00 0.00 O ATOM 284 CB ARG A 21 9.346 -0.668 4.553 1.00 0.00 C ATOM 285 CG ARG A 21 10.255 -1.672 3.801 1.00 0.00 C ATOM 286 CD ARG A 21 10.692 -2.901 4.619 1.00 0.00 C ATOM 287 NE ARG A 21 11.710 -2.539 5.659 1.00 0.00 N ATOM 288 CZ ARG A 21 12.432 -3.269 6.413 1.00 0.00 C ATOM 289 NH1 ARG A 21 12.389 -4.598 6.394 1.00 0.00 N ATOM 290 NH2 ARG A 21 13.262 -2.678 7.253 1.00 0.00 N ATOM 0 H ARG A 21 7.917 1.098 5.550 1.00 0.00 H new ATOM 0 HA ARG A 21 9.901 1.076 3.312 1.00 0.00 H new ATOM 0 HB2 ARG A 21 9.826 -0.409 5.497 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.409 -1.168 4.798 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.730 -2.017 2.910 1.00 0.00 H new ATOM 0 HG3 ARG A 21 11.147 -1.146 3.461 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.822 -3.346 5.101 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.107 -3.655 3.950 1.00 0.00 H new ATOM 0 HE ARG A 21 11.848 -1.536 5.784 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.756 -5.079 5.754 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.989 -5.137 7.019 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.314 -1.660 7.287 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.851 -3.240 7.868 1.00 0.00 H new ATOM 303 N GLY A 22 7.354 1.514 2.212 1.00 0.00 N ATOM 304 CA GLY A 22 6.387 1.554 1.088 1.00 0.00 C ATOM 305 C GLY A 22 5.121 0.719 1.298 1.00 0.00 C ATOM 306 O GLY A 22 4.838 -0.224 0.555 1.00 0.00 O ATOM 0 H GLY A 22 7.437 2.407 2.698 1.00 0.00 H new ATOM 0 HA2 GLY A 22 6.097 2.590 0.914 1.00 0.00 H new ATOM 0 HA3 GLY A 22 6.888 1.207 0.184 1.00 0.00 H new ATOM 310 N ARG A 23 4.408 1.107 2.351 1.00 0.00 N ATOM 311 CA ARG A 23 3.280 0.323 2.905 1.00 0.00 C ATOM 312 C ARG A 23 2.032 1.253 3.115 1.00 0.00 C ATOM 313 O ARG A 23 2.206 2.432 3.457 1.00 0.00 O ATOM 314 CB ARG A 23 3.764 -0.307 4.244 1.00 0.00 C ATOM 315 CG ARG A 23 4.849 -1.403 4.198 1.00 0.00 C ATOM 316 CD ARG A 23 4.487 -2.697 3.445 1.00 0.00 C ATOM 317 NE ARG A 23 5.696 -3.574 3.308 1.00 0.00 N ATOM 318 CZ ARG A 23 6.470 -3.798 2.319 1.00 0.00 C ATOM 319 NH1 ARG A 23 6.296 -3.250 1.120 1.00 0.00 N ATOM 320 NH2 ARG A 23 7.496 -4.610 2.493 1.00 0.00 N ATOM 0 H ARG A 23 4.587 1.976 2.855 1.00 0.00 H new ATOM 0 HA ARG A 23 2.973 -0.468 2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.137 0.501 4.874 1.00 0.00 H new ATOM 0 HB3 ARG A 23 2.892 -0.726 4.746 1.00 0.00 H new ATOM 0 HG2 ARG A 23 5.742 -0.980 3.739 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.111 -1.666 5.223 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.701 -3.230 3.981 1.00 0.00 H new ATOM 0 HD3 ARG A 23 4.092 -2.454 2.459 1.00 0.00 H new ATOM 0 HE ARG A 23 5.944 -4.082 4.157 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.513 -2.616 0.958 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.945 -3.463 0.363 1.00 0.00 H new ATOM 0 HH21 ARG A 23 7.656 -5.042 3.403 1.00 0.00 H new ATOM 0 HH22 ARG A 23 8.129 -4.805 1.718 1.00 0.00 H new ATOM 333 N PRO A 24 0.759 0.786 2.929 1.00 0.00 N ATOM 334 CA PRO A 24 -0.432 1.680 2.907 1.00 0.00 C ATOM 335 C PRO A 24 -0.885 2.208 4.307 1.00 0.00 C ATOM 336 O PRO A 24 -0.423 1.764 5.362 1.00 0.00 O ATOM 337 CB PRO A 24 -1.490 0.790 2.221 1.00 0.00 C ATOM 338 CG PRO A 24 -1.070 -0.654 2.466 1.00 0.00 C ATOM 339 CD PRO A 24 0.451 -0.596 2.506 1.00 0.00 C ATOM 0 HA PRO A 24 -0.236 2.617 2.387 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -2.481 0.980 2.632 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -1.542 1.003 1.153 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -1.479 -1.035 3.402 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -1.423 -1.312 1.672 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.857 -1.325 3.207 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.882 -0.817 1.530 1.00 0.00 H new ATOM 347 N CYS A 25 -1.795 3.196 4.257 1.00 0.00 N ATOM 348 CA CYS A 25 -2.388 3.859 5.450 1.00 0.00 C ATOM 349 C CYS A 25 -3.891 4.076 5.128 1.00 0.00 C ATOM 350 O CYS A 25 -4.276 4.552 4.058 1.00 0.00 O ATOM 351 CB CYS A 25 -1.592 5.163 5.747 1.00 0.00 C ATOM 352 SG CYS A 25 -2.483 6.420 6.709 1.00 0.00 S ATOM 0 H CYS A 25 -2.150 3.568 3.376 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.323 3.266 6.362 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.681 4.898 6.284 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.286 5.605 4.799 1.00 0.00 H new ATOM 357 N ARG A 26 -4.749 3.672 6.074 1.00 0.00 N ATOM 358 CA ARG A 26 -6.231 3.731 5.950 1.00 0.00 C ATOM 359 C ARG A 26 -6.707 4.109 7.370 1.00 0.00 C ATOM 360 O ARG A 26 -6.199 3.606 8.387 1.00 0.00 O ATOM 361 CB ARG A 26 -6.853 2.385 5.482 1.00 0.00 C ATOM 362 CG ARG A 26 -6.434 1.946 4.060 1.00 0.00 C ATOM 363 CD ARG A 26 -7.126 0.660 3.567 1.00 0.00 C ATOM 364 NE ARG A 26 -6.669 0.288 2.204 1.00 0.00 N ATOM 365 CZ ARG A 26 -5.632 -0.527 1.926 1.00 0.00 C ATOM 366 NH1 ARG A 26 -4.888 -1.131 2.850 1.00 0.00 N ATOM 367 NH2 ARG A 26 -5.332 -0.738 0.660 1.00 0.00 N ATOM 0 H ARG A 26 -4.438 3.287 6.966 1.00 0.00 H new ATOM 0 HA ARG A 26 -6.543 4.447 5.190 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.571 1.604 6.188 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -7.939 2.469 5.517 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.654 2.754 3.363 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.355 1.795 4.042 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.916 -0.156 4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.206 0.805 3.563 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.181 0.681 1.414 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.089 -0.989 3.840 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.117 -1.736 2.568 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.879 -0.290 -0.075 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -4.553 -1.349 0.416 1.00 0.00 H new ATOM 380 N CYS A 27 -7.676 5.036 7.457 1.00 0.00 N ATOM 381 CA CYS A 27 -7.994 5.649 8.763 1.00 0.00 C ATOM 382 C CYS A 27 -8.785 4.699 9.731 1.00 0.00 C ATOM 383 O CYS A 27 -9.041 3.515 9.489 1.00 0.00 O ATOM 384 CB CYS A 27 -8.816 6.932 8.491 1.00 0.00 C ATOM 385 SG CYS A 27 -7.987 8.088 7.400 1.00 0.00 S ATOM 0 H CYS A 27 -8.236 5.370 6.672 1.00 0.00 H new ATOM 0 HA CYS A 27 -7.055 5.868 9.271 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -9.775 6.655 8.054 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -9.029 7.426 9.439 1.00 0.00 H new ATOM 390 N SER A 28 -9.134 5.317 10.867 1.00 0.00 N ATOM 391 CA SER A 28 -9.914 4.699 11.972 1.00 0.00 C ATOM 392 C SER A 28 -11.426 4.568 11.593 1.00 0.00 C ATOM 393 O SER A 28 -11.834 4.584 10.425 1.00 0.00 O ATOM 394 CB SER A 28 -9.604 5.580 13.229 1.00 0.00 C ATOM 395 OG SER A 28 -9.928 4.874 14.421 1.00 0.00 O ATOM 0 H SER A 28 -8.880 6.286 11.058 1.00 0.00 H new ATOM 0 HA SER A 28 -9.632 3.667 12.183 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.549 5.855 13.237 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.175 6.507 13.181 1.00 0.00 H new ATOM 0 HG SER A 28 -10.193 5.511 15.117 1.00 0.00 H new ATOM 401 N MET A 29 -12.238 4.348 12.627 1.00 0.00 N ATOM 402 CA MET A 29 -13.681 3.975 12.511 1.00 0.00 C ATOM 403 C MET A 29 -14.543 5.149 11.953 1.00 0.00 C ATOM 404 O MET A 29 -15.288 4.964 10.987 1.00 0.00 O ATOM 405 CB MET A 29 -14.151 3.542 13.933 1.00 0.00 C ATOM 406 CG MET A 29 -15.465 2.741 13.982 1.00 0.00 C ATOM 407 SD MET A 29 -16.883 3.804 13.632 1.00 0.00 S ATOM 408 CE MET A 29 -18.230 2.608 13.725 1.00 0.00 C ATOM 0 H MET A 29 -11.923 4.421 13.594 1.00 0.00 H new ATOM 0 HA MET A 29 -13.806 3.159 11.799 1.00 0.00 H new ATOM 0 HB2 MET A 29 -13.363 2.943 14.390 1.00 0.00 H new ATOM 0 HB3 MET A 29 -14.268 4.436 14.546 1.00 0.00 H new ATOM 0 HG2 MET A 29 -15.427 1.928 13.257 1.00 0.00 H new ATOM 0 HG3 MET A 29 -15.581 2.285 14.965 1.00 0.00 H new ATOM 0 HE1 MET A 29 -19.177 3.111 13.531 1.00 0.00 H new ATOM 0 HE2 MET A 29 -18.075 1.827 12.981 1.00 0.00 H new ATOM 0 HE3 MET A 29 -18.253 2.162 14.719 1.00 0.00 H new ATOM 418 N ILE A 30 -14.394 6.341 12.552 1.00 0.00 N ATOM 419 CA ILE A 30 -14.975 7.611 12.006 1.00 0.00 C ATOM 420 C ILE A 30 -14.132 8.201 10.800 1.00 0.00 C ATOM 421 O ILE A 30 -14.724 8.858 9.938 1.00 0.00 O ATOM 422 CB ILE A 30 -15.110 8.591 13.248 1.00 0.00 C ATOM 423 CG1 ILE A 30 -15.896 9.886 12.873 1.00 0.00 C ATOM 424 CG2 ILE A 30 -13.731 9.050 13.806 1.00 0.00 C ATOM 425 CD1 ILE A 30 -17.379 9.680 12.525 1.00 0.00 C ATOM 0 H ILE A 30 -13.875 6.468 13.421 1.00 0.00 H new ATOM 0 HA ILE A 30 -15.953 7.444 11.554 1.00 0.00 H new ATOM 0 HB ILE A 30 -15.642 8.013 14.004 1.00 0.00 H new ATOM 0 HG12 ILE A 30 -15.830 10.585 13.707 1.00 0.00 H new ATOM 0 HG13 ILE A 30 -15.403 10.357 12.022 1.00 0.00 H new ATOM 0 HG21 ILE A 30 -13.885 9.718 14.653 1.00 0.00 H new ATOM 0 HG22 ILE A 30 -13.161 8.179 14.130 1.00 0.00 H new ATOM 0 HG23 ILE A 30 -13.179 9.575 13.026 1.00 0.00 H new ATOM 0 HD11 ILE A 30 -17.832 10.641 12.280 1.00 0.00 H new ATOM 0 HD12 ILE A 30 -17.462 9.010 11.669 1.00 0.00 H new ATOM 0 HD13 ILE A 30 -17.896 9.243 13.379 1.00 0.00 H new ATOM 437 N GLY A 31 -12.806 7.978 10.731 1.00 0.00 N ATOM 438 CA GLY A 31 -11.911 8.568 9.703 1.00 0.00 C ATOM 439 C GLY A 31 -10.884 9.614 10.191 1.00 0.00 C ATOM 440 O GLY A 31 -9.859 9.795 9.531 1.00 0.00 O ATOM 0 H GLY A 31 -12.315 7.377 11.393 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -11.366 7.756 9.221 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -12.533 9.033 8.938 1.00 0.00 H new ATOM 444 N THR A 32 -11.122 10.276 11.339 1.00 0.00 N ATOM 445 CA THR A 32 -10.079 11.098 12.018 1.00 0.00 C ATOM 446 C THR A 32 -9.207 10.100 12.856 1.00 0.00 C ATOM 447 O THR A 32 -9.598 8.959 13.121 1.00 0.00 O ATOM 448 CB THR A 32 -10.693 12.191 12.949 1.00 0.00 C ATOM 449 OG1 THR A 32 -11.587 11.610 13.897 1.00 0.00 O ATOM 450 CG2 THR A 32 -11.489 13.253 12.167 1.00 0.00 C ATOM 0 H THR A 32 -12.021 10.264 11.821 1.00 0.00 H new ATOM 0 HA THR A 32 -9.489 11.634 11.275 1.00 0.00 H new ATOM 0 HB THR A 32 -9.845 12.663 13.446 1.00 0.00 H new ATOM 0 HG1 THR A 32 -11.958 12.313 14.470 1.00 0.00 H new ATOM 0 HG21 THR A 32 -11.894 13.989 12.862 1.00 0.00 H new ATOM 0 HG22 THR A 32 -10.830 13.750 11.455 1.00 0.00 H new ATOM 0 HG23 THR A 32 -12.307 12.772 11.630 1.00 0.00 H new ATOM 458 N ASN A 33 -7.989 10.532 13.225 1.00 0.00 N ATOM 459 CA ASN A 33 -6.906 9.687 13.835 1.00 0.00 C ATOM 460 C ASN A 33 -6.556 8.481 12.902 1.00 0.00 C ATOM 461 O ASN A 33 -6.606 7.315 13.304 1.00 0.00 O ATOM 462 CB ASN A 33 -7.325 9.235 15.289 1.00 0.00 C ATOM 463 CG ASN A 33 -8.381 8.164 15.669 1.00 0.00 C ATOM 464 OD1 ASN A 33 -9.575 8.443 15.776 1.00 0.00 O ATOM 465 ND2 ASN A 33 -7.961 6.947 15.984 1.00 0.00 N ATOM 0 H ASN A 33 -7.706 11.505 13.111 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.995 10.278 13.932 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -6.401 8.912 15.768 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -7.644 10.147 15.794 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -8.626 6.247 16.313 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.973 6.710 15.897 1.00 0.00 H new ATOM 472 N CYS A 34 -6.140 8.780 11.647 1.00 0.00 N ATOM 473 CA CYS A 34 -5.894 7.716 10.628 1.00 0.00 C ATOM 474 C CYS A 34 -4.679 6.821 11.041 1.00 0.00 C ATOM 475 O CYS A 34 -3.786 7.296 11.752 1.00 0.00 O ATOM 476 CB CYS A 34 -5.592 8.306 9.238 1.00 0.00 C ATOM 477 SG CYS A 34 -6.962 9.285 8.619 1.00 0.00 S ATOM 0 H CYS A 34 -5.969 9.729 11.315 1.00 0.00 H new ATOM 0 HA CYS A 34 -6.808 7.124 10.579 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.697 8.926 9.293 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -5.377 7.498 8.539 1.00 0.00 H new ATOM 482 N GLU A 35 -4.653 5.533 10.623 1.00 0.00 N ATOM 483 CA GLU A 35 -3.535 4.614 11.035 1.00 0.00 C ATOM 484 C GLU A 35 -2.965 3.831 9.803 1.00 0.00 C ATOM 485 O GLU A 35 -3.446 3.932 8.674 1.00 0.00 O ATOM 486 CB GLU A 35 -4.011 3.585 12.110 1.00 0.00 C ATOM 487 CG GLU A 35 -4.963 4.039 13.239 1.00 0.00 C ATOM 488 CD GLU A 35 -5.266 2.912 14.228 1.00 0.00 C ATOM 489 OE1 GLU A 35 -6.275 2.210 14.167 1.00 0.00 O ATOM 490 OE2 GLU A 35 -4.284 2.774 15.176 1.00 0.00 O ATOM 0 H GLU A 35 -5.359 5.107 10.023 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.752 5.241 11.461 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.500 2.766 11.582 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.120 3.173 12.583 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.517 4.878 13.773 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -5.895 4.398 12.803 1.00 0.00 H new ATOM 498 N CYS A 36 -1.900 3.045 10.048 1.00 0.00 N ATOM 499 CA CYS A 36 -1.187 2.261 8.997 1.00 0.00 C ATOM 500 C CYS A 36 -1.882 0.872 8.869 1.00 0.00 C ATOM 501 O CYS A 36 -2.567 0.374 9.772 1.00 0.00 O ATOM 502 CB CYS A 36 0.331 2.123 9.344 1.00 0.00 C ATOM 503 SG CYS A 36 1.229 3.231 8.276 1.00 0.00 S ATOM 0 H CYS A 36 -1.501 2.929 10.980 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.241 2.777 8.038 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.509 2.371 10.390 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.665 1.096 9.199 1.00 0.00 H new ATOM 508 N THR A 37 -1.714 0.262 7.691 1.00 0.00 N ATOM 509 CA THR A 37 -2.292 -1.075 7.377 1.00 0.00 C ATOM 510 C THR A 37 -1.134 -1.982 6.834 1.00 0.00 C ATOM 511 O THR A 37 -0.411 -1.531 5.936 1.00 0.00 O ATOM 512 CB THR A 37 -3.435 -0.981 6.314 1.00 0.00 C ATOM 513 OG1 THR A 37 -3.070 -0.120 5.237 1.00 0.00 O ATOM 514 CG2 THR A 37 -4.729 -0.423 6.929 1.00 0.00 C ATOM 0 H THR A 37 -1.179 0.668 6.923 1.00 0.00 H new ATOM 0 HA THR A 37 -2.731 -1.495 8.282 1.00 0.00 H new ATOM 0 HB THR A 37 -3.598 -1.996 5.951 1.00 0.00 H new ATOM 0 HG1 THR A 37 -3.874 0.300 4.867 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.503 -0.371 6.163 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.060 -1.077 7.735 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.543 0.575 7.325 1.00 0.00 H new