USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 268 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 Single : A 1 GLU N :NH3+ -137:sc= 1.11 (180deg=0.0833) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0107 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.0215 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 175:sc= 1.32 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0112 USER MOD Single : A 22 ASN : amide:sc= -2.13 X(o=-2.1,f=-2.4) USER MOD Single : A 27 ASN : amide:sc= -0.0609 X(o=-0.061,f=0) USER MOD Single : A 35 HIS : no HE2:sc= 0.756 K(o=0.76,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -11.959 12.503 -7.580 1.00 25.00 N ATOM 2 CA GLU A 1 -11.415 11.151 -7.241 1.00 25.00 C ATOM 3 C GLU A 1 -11.805 10.767 -5.830 1.00 25.00 C ATOM 4 O GLU A 1 -12.091 11.641 -5.029 1.00 25.00 O ATOM 5 CB GLU A 1 -9.875 11.109 -7.404 1.00 25.00 C ATOM 6 CG GLU A 1 -9.022 11.708 -6.237 1.00 25.00 C ATOM 7 CD GLU A 1 -9.129 13.208 -6.136 1.00 25.00 C ATOM 8 OE1 GLU A 1 -9.603 13.897 -6.998 1.00 25.00 O ATOM 9 OE2 GLU A 1 -8.681 13.684 -5.021 1.00 25.00 O ATOM 0 H1 GLU A 1 -12.351 12.488 -8.543 1.00 25.00 H new ATOM 0 H2 GLU A 1 -12.709 12.755 -6.905 1.00 25.00 H new ATOM 0 H3 GLU A 1 -11.196 13.207 -7.528 1.00 25.00 H new ATOM 0 HA GLU A 1 -11.846 10.430 -7.936 1.00 25.00 H new ATOM 0 HB2 GLU A 1 -9.577 10.070 -7.543 1.00 25.00 H new ATOM 0 HB3 GLU A 1 -9.616 11.640 -8.320 1.00 25.00 H new ATOM 0 HG2 GLU A 1 -9.342 11.263 -5.295 1.00 25.00 H new ATOM 0 HG3 GLU A 1 -7.977 11.433 -6.380 1.00 25.00 H new ATOM 18 N ALA A 2 -11.811 9.476 -5.529 1.00 25.00 N ATOM 19 CA ALA A 2 -12.147 8.983 -4.198 1.00 25.00 C ATOM 20 C ALA A 2 -11.394 7.667 -4.037 1.00 25.00 C ATOM 21 O ALA A 2 -10.882 7.133 -5.022 1.00 25.00 O ATOM 22 CB ALA A 2 -13.667 8.758 -4.080 1.00 25.00 C ATOM 0 H ALA A 2 -11.584 8.741 -6.198 1.00 25.00 H new ATOM 0 HA ALA A 2 -11.869 9.696 -3.422 1.00 25.00 H new ATOM 0 HB1 ALA A 2 -13.904 8.390 -3.082 1.00 25.00 H new ATOM 0 HB2 ALA A 2 -14.189 9.699 -4.253 1.00 25.00 H new ATOM 0 HB3 ALA A 2 -13.985 8.025 -4.822 1.00 25.00 H new ATOM 28 N ALA A 3 -11.347 7.141 -2.822 1.00 25.00 N ATOM 29 CA ALA A 3 -10.716 5.848 -2.571 1.00 25.00 C ATOM 30 C ALA A 3 -11.667 4.750 -3.061 1.00 25.00 C ATOM 31 O ALA A 3 -12.672 4.465 -2.425 1.00 25.00 O ATOM 32 CB ALA A 3 -10.413 5.686 -1.074 1.00 25.00 C ATOM 0 H ALA A 3 -11.738 7.588 -1.992 1.00 25.00 H new ATOM 0 HA ALA A 3 -9.769 5.778 -3.106 1.00 25.00 H new ATOM 0 HB1 ALA A 3 -9.943 4.718 -0.901 1.00 25.00 H new ATOM 0 HB2 ALA A 3 -9.739 6.480 -0.751 1.00 25.00 H new ATOM 0 HB3 ALA A 3 -11.342 5.745 -0.506 1.00 25.00 H new ATOM 38 N VAL A 4 -11.349 4.168 -4.209 1.00 25.00 N ATOM 39 CA VAL A 4 -12.183 3.123 -4.819 1.00 25.00 C ATOM 40 C VAL A 4 -11.509 1.758 -4.678 1.00 25.00 C ATOM 41 O VAL A 4 -12.013 0.743 -5.149 1.00 25.00 O ATOM 42 CB VAL A 4 -12.444 3.422 -6.325 1.00 25.00 C ATOM 43 CG1 VAL A 4 -13.268 4.716 -6.470 1.00 25.00 C ATOM 44 CG2 VAL A 4 -11.120 3.561 -7.112 1.00 25.00 C ATOM 0 H VAL A 4 -10.513 4.399 -4.746 1.00 25.00 H new ATOM 0 HA VAL A 4 -13.139 3.111 -4.296 1.00 25.00 H new ATOM 0 HB VAL A 4 -13.001 2.582 -6.740 1.00 25.00 H new ATOM 0 HG11 VAL A 4 -13.446 4.918 -7.526 1.00 25.00 H new ATOM 0 HG12 VAL A 4 -14.223 4.599 -5.957 1.00 25.00 H new ATOM 0 HG13 VAL A 4 -12.719 5.548 -6.029 1.00 25.00 H new ATOM 0 HG21 VAL A 4 -11.339 3.769 -8.159 1.00 25.00 H new ATOM 0 HG22 VAL A 4 -10.533 4.379 -6.695 1.00 25.00 H new ATOM 0 HG23 VAL A 4 -10.553 2.633 -7.038 1.00 25.00 H new ATOM 54 N CYS A 5 -10.345 1.749 -4.048 1.00 25.00 N ATOM 55 CA CYS A 5 -9.588 0.521 -3.857 1.00 25.00 C ATOM 56 C CYS A 5 -10.132 -0.258 -2.659 1.00 25.00 C ATOM 57 O CYS A 5 -10.734 0.308 -1.754 1.00 25.00 O ATOM 58 CB CYS A 5 -8.111 0.860 -3.658 1.00 25.00 C ATOM 59 SG CYS A 5 -7.821 2.469 -2.845 1.00 25.00 S ATOM 0 H CYS A 5 -9.902 2.581 -3.659 1.00 25.00 H new ATOM 0 HA CYS A 5 -9.690 -0.108 -4.741 1.00 25.00 H new ATOM 0 HB2 CYS A 5 -7.646 0.075 -3.062 1.00 25.00 H new ATOM 0 HB3 CYS A 5 -7.615 0.860 -4.629 1.00 25.00 H new ATOM 64 N THR A 6 -9.933 -1.566 -2.675 1.00 25.00 N ATOM 65 CA THR A 6 -10.447 -2.447 -1.643 1.00 25.00 C ATOM 66 C THR A 6 -9.406 -2.717 -0.557 1.00 25.00 C ATOM 67 O THR A 6 -8.231 -2.355 -0.690 1.00 25.00 O ATOM 68 CB THR A 6 -10.828 -3.791 -2.287 1.00 25.00 C ATOM 69 OG1 THR A 6 -9.696 -4.303 -2.992 1.00 25.00 O ATOM 70 CG2 THR A 6 -11.968 -3.621 -3.280 1.00 25.00 C ATOM 0 H THR A 6 -9.409 -2.046 -3.407 1.00 25.00 H new ATOM 0 HA THR A 6 -11.309 -1.962 -1.184 1.00 25.00 H new ATOM 0 HB THR A 6 -11.144 -4.472 -1.497 1.00 25.00 H new ATOM 0 HG1 THR A 6 -9.928 -5.161 -3.405 1.00 25.00 H new ATOM 0 HG21 THR A 6 -12.215 -4.588 -3.719 1.00 25.00 H new ATOM 0 HG22 THR A 6 -12.842 -3.222 -2.766 1.00 25.00 H new ATOM 0 HG23 THR A 6 -11.664 -2.932 -4.068 1.00 25.00 H new ATOM 78 N THR A 7 -9.832 -3.407 0.494 1.00 25.00 N ATOM 79 CA THR A 7 -8.947 -3.826 1.584 1.00 25.00 C ATOM 80 C THR A 7 -8.413 -5.232 1.329 1.00 25.00 C ATOM 81 O THR A 7 -7.943 -5.922 2.227 1.00 25.00 O ATOM 82 CB THR A 7 -9.702 -3.805 2.923 1.00 25.00 C ATOM 83 OG1 THR A 7 -10.938 -4.506 2.764 1.00 25.00 O ATOM 84 CG2 THR A 7 -10.024 -2.375 3.343 1.00 25.00 C ATOM 0 H THR A 7 -10.803 -3.695 0.619 1.00 25.00 H new ATOM 0 HA THR A 7 -8.111 -3.128 1.629 1.00 25.00 H new ATOM 0 HB THR A 7 -9.074 -4.271 3.682 1.00 25.00 H new ATOM 0 HG1 THR A 7 -11.428 -4.501 3.612 1.00 25.00 H new ATOM 0 HG21 THR A 7 -10.558 -2.386 4.293 1.00 25.00 H new ATOM 0 HG22 THR A 7 -9.098 -1.811 3.454 1.00 25.00 H new ATOM 0 HG23 THR A 7 -10.647 -1.904 2.582 1.00 25.00 H new ATOM 92 N GLU A 8 -8.480 -5.629 0.072 1.00 25.00 N ATOM 93 CA GLU A 8 -7.963 -6.916 -0.382 1.00 25.00 C ATOM 94 C GLU A 8 -6.452 -6.924 -0.180 1.00 25.00 C ATOM 95 O GLU A 8 -5.792 -5.974 -0.578 1.00 25.00 O ATOM 96 CB GLU A 8 -8.292 -7.097 -1.866 1.00 25.00 C ATOM 97 CG GLU A 8 -7.822 -8.414 -2.474 1.00 25.00 C ATOM 98 CD GLU A 8 -8.160 -8.517 -3.934 1.00 25.00 C ATOM 99 OE1 GLU A 8 -8.919 -7.771 -4.492 1.00 25.00 O ATOM 100 OE2 GLU A 8 -7.544 -9.482 -4.540 1.00 25.00 O ATOM 0 H GLU A 8 -8.896 -5.068 -0.671 1.00 25.00 H new ATOM 0 HA GLU A 8 -8.416 -7.731 0.183 1.00 25.00 H new ATOM 0 HB2 GLU A 8 -9.371 -7.019 -1.996 1.00 25.00 H new ATOM 0 HB3 GLU A 8 -7.844 -6.276 -2.425 1.00 25.00 H new ATOM 0 HG2 GLU A 8 -6.744 -8.508 -2.345 1.00 25.00 H new ATOM 0 HG3 GLU A 8 -8.281 -9.244 -1.937 1.00 25.00 H new ATOM 107 N TRP A 9 -5.927 -7.972 0.453 1.00 25.00 N ATOM 108 CA TRP A 9 -4.485 -8.105 0.713 1.00 25.00 C ATOM 109 C TRP A 9 -3.673 -7.893 -0.559 1.00 25.00 C ATOM 110 O TRP A 9 -3.648 -8.736 -1.457 1.00 25.00 O ATOM 111 CB TRP A 9 -4.188 -9.491 1.302 1.00 25.00 C ATOM 112 CG TRP A 9 -2.712 -9.783 1.514 1.00 25.00 C ATOM 113 CD1 TRP A 9 -1.935 -10.663 0.820 1.00 25.00 C ATOM 114 CD2 TRP A 9 -1.828 -9.189 2.487 1.00 25.00 C ATOM 115 NE1 TRP A 9 -0.660 -10.695 1.295 1.00 25.00 N ATOM 116 CE2 TRP A 9 -0.545 -9.798 2.317 1.00 25.00 C ATOM 117 CE3 TRP A 9 -1.979 -8.194 3.471 1.00 25.00 C ATOM 118 CZ2 TRP A 9 0.572 -9.437 3.095 1.00 25.00 C ATOM 119 CZ3 TRP A 9 -0.855 -7.824 4.249 1.00 25.00 C ATOM 120 CH2 TRP A 9 0.409 -8.454 4.052 1.00 25.00 C ATOM 0 H TRP A 9 -6.483 -8.753 0.801 1.00 25.00 H new ATOM 0 HA TRP A 9 -4.195 -7.336 1.429 1.00 25.00 H new ATOM 0 HB2 TRP A 9 -4.705 -9.584 2.257 1.00 25.00 H new ATOM 0 HB3 TRP A 9 -4.604 -10.250 0.639 1.00 25.00 H new ATOM 0 HD1 TRP A 9 -2.289 -11.262 -0.006 1.00 25.00 H new ATOM 0 HE1 TRP A 9 0.088 -11.293 0.944 1.00 25.00 H new ATOM 0 HE3 TRP A 9 -2.936 -7.720 3.630 1.00 25.00 H new ATOM 0 HZ2 TRP A 9 1.529 -9.915 2.948 1.00 25.00 H new ATOM 0 HZ3 TRP A 9 -0.956 -7.055 5.001 1.00 25.00 H new ATOM 0 HH2 TRP A 9 1.251 -8.158 4.660 1.00 25.00 H new ATOM 131 N ASP A 10 -3.068 -6.721 -0.649 1.00 25.00 N ATOM 132 CA ASP A 10 -2.259 -6.328 -1.792 1.00 25.00 C ATOM 133 C ASP A 10 -1.021 -5.635 -1.240 1.00 25.00 C ATOM 134 O ASP A 10 -0.933 -4.397 -1.278 1.00 25.00 O ATOM 135 CB ASP A 10 -3.058 -5.371 -2.680 1.00 25.00 C ATOM 136 CG ASP A 10 -2.309 -4.971 -3.922 1.00 25.00 C ATOM 137 OD1 ASP A 10 -1.419 -5.824 -4.291 1.00 25.00 O ATOM 138 OD2 ASP A 10 -2.508 -3.951 -4.519 1.00 25.00 O ATOM 0 H ASP A 10 -3.125 -6.007 0.077 1.00 25.00 H new ATOM 0 HA ASP A 10 -1.977 -7.190 -2.397 1.00 25.00 H new ATOM 0 HB2 ASP A 10 -3.998 -5.844 -2.964 1.00 25.00 H new ATOM 0 HB3 ASP A 10 -3.311 -4.477 -2.109 1.00 25.00 H new ATOM 143 N PRO A 11 -0.084 -6.405 -0.663 1.00 25.00 N ATOM 144 CA PRO A 11 1.031 -5.733 0.004 1.00 25.00 C ATOM 145 C PRO A 11 1.908 -4.947 -0.936 1.00 25.00 C ATOM 146 O PRO A 11 2.265 -5.401 -2.026 1.00 25.00 O ATOM 147 CB PRO A 11 1.792 -6.888 0.660 1.00 25.00 C ATOM 148 CG PRO A 11 1.410 -8.098 -0.119 1.00 25.00 C ATOM 149 CD PRO A 11 -0.018 -7.864 -0.480 1.00 25.00 C ATOM 0 HA PRO A 11 0.686 -4.980 0.713 1.00 25.00 H new ATOM 0 HB2 PRO A 11 2.869 -6.721 0.625 1.00 25.00 H new ATOM 0 HB3 PRO A 11 1.520 -6.993 1.710 1.00 25.00 H new ATOM 0 HG2 PRO A 11 2.032 -8.213 -1.007 1.00 25.00 H new ATOM 0 HG3 PRO A 11 1.528 -9.006 0.472 1.00 25.00 H new ATOM 0 HD2 PRO A 11 -0.296 -8.397 -1.389 1.00 25.00 H new ATOM 0 HD3 PRO A 11 -0.693 -8.202 0.306 1.00 25.00 H new ATOM 157 N VAL A 12 2.223 -3.741 -0.506 1.00 25.00 N ATOM 158 CA VAL A 12 3.046 -2.819 -1.267 1.00 25.00 C ATOM 159 C VAL A 12 3.949 -2.115 -0.275 1.00 25.00 C ATOM 160 O VAL A 12 3.678 -2.118 0.928 1.00 25.00 O ATOM 161 CB VAL A 12 2.191 -1.776 -2.033 1.00 25.00 C ATOM 162 CG1 VAL A 12 1.447 -2.438 -3.204 1.00 25.00 C ATOM 163 CG2 VAL A 12 1.188 -1.091 -1.099 1.00 25.00 C ATOM 0 H VAL A 12 1.912 -3.369 0.391 1.00 25.00 H new ATOM 0 HA VAL A 12 3.617 -3.368 -2.016 1.00 25.00 H new ATOM 0 HB VAL A 12 2.869 -1.019 -2.427 1.00 25.00 H new ATOM 0 HG11 VAL A 12 0.853 -1.689 -3.728 1.00 25.00 H new ATOM 0 HG12 VAL A 12 2.169 -2.876 -3.893 1.00 25.00 H new ATOM 0 HG13 VAL A 12 0.790 -3.220 -2.822 1.00 25.00 H new ATOM 0 HG21 VAL A 12 0.603 -0.365 -1.663 1.00 25.00 H new ATOM 0 HG22 VAL A 12 0.522 -1.839 -0.669 1.00 25.00 H new ATOM 0 HG23 VAL A 12 1.725 -0.581 -0.299 1.00 25.00 H new ATOM 173 N CYS A 13 5.013 -1.511 -0.772 1.00 25.00 N ATOM 174 CA CYS A 13 5.979 -0.834 0.076 1.00 25.00 C ATOM 175 C CYS A 13 6.250 0.556 -0.489 1.00 25.00 C ATOM 176 O CYS A 13 6.569 0.711 -1.679 1.00 25.00 O ATOM 177 CB CYS A 13 7.251 -1.671 0.125 1.00 25.00 C ATOM 178 SG CYS A 13 8.505 -1.118 1.313 1.00 25.00 S ATOM 0 H CYS A 13 5.232 -1.475 -1.768 1.00 25.00 H new ATOM 0 HA CYS A 13 5.596 -0.720 1.090 1.00 25.00 H new ATOM 0 HB2 CYS A 13 6.979 -2.700 0.363 1.00 25.00 H new ATOM 0 HB3 CYS A 13 7.697 -1.681 -0.869 1.00 25.00 H new ATOM 183 N GLY A 14 6.079 1.566 0.348 1.00 25.00 N ATOM 184 CA GLY A 14 6.250 2.941 -0.091 1.00 25.00 C ATOM 185 C GLY A 14 7.706 3.354 -0.153 1.00 25.00 C ATOM 186 O GLY A 14 8.595 2.577 0.192 1.00 25.00 O ATOM 0 H GLY A 14 5.823 1.461 1.330 1.00 25.00 H new ATOM 0 HA2 GLY A 14 5.799 3.063 -1.076 1.00 25.00 H new ATOM 0 HA3 GLY A 14 5.716 3.605 0.589 1.00 25.00 H new ATOM 190 N LYS A 15 7.953 4.591 -0.565 1.00 25.00 N ATOM 191 CA LYS A 15 9.316 5.142 -0.633 1.00 25.00 C ATOM 192 C LYS A 15 9.943 5.248 0.750 1.00 25.00 C ATOM 193 O LYS A 15 11.153 5.203 0.888 1.00 25.00 O ATOM 194 CB LYS A 15 9.296 6.520 -1.297 1.00 25.00 C ATOM 195 CG LYS A 15 9.033 6.452 -2.794 1.00 25.00 C ATOM 196 CD LYS A 15 9.096 7.819 -3.439 1.00 25.00 C ATOM 197 CE LYS A 15 8.841 7.704 -4.939 1.00 25.00 C ATOM 198 NZ LYS A 15 8.963 9.038 -5.620 1.00 25.00 N ATOM 0 H LYS A 15 7.226 5.242 -0.861 1.00 25.00 H new ATOM 0 HA LYS A 15 9.920 4.459 -1.230 1.00 25.00 H new ATOM 0 HB2 LYS A 15 8.528 7.134 -0.826 1.00 25.00 H new ATOM 0 HB3 LYS A 15 10.251 7.015 -1.123 1.00 25.00 H new ATOM 0 HG2 LYS A 15 9.766 5.795 -3.262 1.00 25.00 H new ATOM 0 HG3 LYS A 15 8.052 6.012 -2.971 1.00 25.00 H new ATOM 0 HD2 LYS A 15 8.355 8.478 -2.986 1.00 25.00 H new ATOM 0 HD3 LYS A 15 10.073 8.268 -3.262 1.00 25.00 H new ATOM 0 HE2 LYS A 15 9.552 7.004 -5.378 1.00 25.00 H new ATOM 0 HE3 LYS A 15 7.845 7.296 -5.110 1.00 25.00 H new ATOM 0 HZ1 LYS A 15 8.784 8.926 -6.638 1.00 25.00 H new ATOM 0 HZ2 LYS A 15 8.268 9.698 -5.217 1.00 25.00 H new ATOM 0 HZ3 LYS A 15 9.922 9.415 -5.477 1.00 25.00 H new ATOM 212 N ASP A 16 9.096 5.314 1.766 1.00 25.00 N ATOM 213 CA ASP A 16 9.541 5.376 3.163 1.00 25.00 C ATOM 214 C ASP A 16 10.065 4.016 3.632 1.00 25.00 C ATOM 215 O ASP A 16 10.503 3.858 4.766 1.00 25.00 O ATOM 216 CB ASP A 16 8.371 5.777 4.071 1.00 25.00 C ATOM 217 CG ASP A 16 7.817 7.158 3.750 1.00 25.00 C ATOM 218 OD1 ASP A 16 8.422 7.900 2.945 1.00 25.00 O ATOM 219 OD2 ASP A 16 6.709 7.452 4.237 1.00 25.00 O ATOM 0 H ASP A 16 8.082 5.326 1.653 1.00 25.00 H new ATOM 0 HA ASP A 16 10.340 6.115 3.222 1.00 25.00 H new ATOM 0 HB2 ASP A 16 7.574 5.040 3.974 1.00 25.00 H new ATOM 0 HB3 ASP A 16 8.700 5.756 5.110 1.00 25.00 H new ATOM 224 N GLY A 17 9.960 3.013 2.768 1.00 25.00 N ATOM 225 CA GLY A 17 10.405 1.672 3.105 1.00 25.00 C ATOM 226 C GLY A 17 9.403 0.926 3.960 1.00 25.00 C ATOM 227 O GLY A 17 9.693 -0.156 4.462 1.00 25.00 O ATOM 0 H GLY A 17 9.570 3.106 1.830 1.00 25.00 H new ATOM 0 HA2 GLY A 17 10.584 1.111 2.188 1.00 25.00 H new ATOM 0 HA3 GLY A 17 11.356 1.731 3.634 1.00 25.00 H new ATOM 231 N LYS A 18 8.225 1.505 4.157 1.00 25.00 N ATOM 232 CA LYS A 18 7.219 0.883 5.019 1.00 25.00 C ATOM 233 C LYS A 18 6.120 0.197 4.230 1.00 25.00 C ATOM 234 O LYS A 18 5.697 0.662 3.165 1.00 25.00 O ATOM 235 CB LYS A 18 6.623 1.899 6.003 1.00 25.00 C ATOM 236 CG LYS A 18 7.663 2.654 6.895 1.00 25.00 C ATOM 237 CD LYS A 18 8.827 1.773 7.469 1.00 25.00 C ATOM 238 CE LYS A 18 8.366 0.579 8.336 1.00 25.00 C ATOM 239 NZ LYS A 18 9.489 -0.439 8.511 1.00 25.00 N ATOM 0 H LYS A 18 7.942 2.392 3.740 1.00 25.00 H new ATOM 0 HA LYS A 18 7.737 0.111 5.588 1.00 25.00 H new ATOM 0 HB2 LYS A 18 6.051 2.635 5.438 1.00 25.00 H new ATOM 0 HB3 LYS A 18 5.919 1.380 6.654 1.00 25.00 H new ATOM 0 HG2 LYS A 18 8.099 3.463 6.309 1.00 25.00 H new ATOM 0 HG3 LYS A 18 7.134 3.114 7.729 1.00 25.00 H new ATOM 0 HD2 LYS A 18 9.421 1.393 6.638 1.00 25.00 H new ATOM 0 HD3 LYS A 18 9.483 2.406 8.066 1.00 25.00 H new ATOM 0 HE2 LYS A 18 8.042 0.939 9.312 1.00 25.00 H new ATOM 0 HE3 LYS A 18 7.505 0.099 7.871 1.00 25.00 H new ATOM 0 HZ1 LYS A 18 9.153 -1.230 9.097 1.00 25.00 H new ATOM 0 HZ2 LYS A 18 9.781 -0.798 7.579 1.00 25.00 H new ATOM 0 HZ3 LYS A 18 10.300 0.016 8.976 1.00 25.00 H new ATOM 253 N THR A 19 5.704 -0.938 4.762 1.00 25.00 N ATOM 254 CA THR A 19 4.707 -1.801 4.148 1.00 25.00 C ATOM 255 C THR A 19 3.289 -1.391 4.485 1.00 25.00 C ATOM 256 O THR A 19 2.958 -1.173 5.646 1.00 25.00 O ATOM 257 CB THR A 19 4.895 -3.229 4.674 1.00 25.00 C ATOM 258 OG1 THR A 19 6.245 -3.617 4.438 1.00 25.00 O ATOM 259 CG2 THR A 19 3.978 -4.217 3.985 1.00 25.00 C ATOM 0 H THR A 19 6.056 -1.294 5.651 1.00 25.00 H new ATOM 0 HA THR A 19 4.847 -1.728 3.070 1.00 25.00 H new ATOM 0 HB THR A 19 4.653 -3.236 5.737 1.00 25.00 H new ATOM 0 HG1 THR A 19 6.410 -4.493 4.846 1.00 25.00 H new ATOM 0 HG21 THR A 19 4.147 -5.214 4.391 1.00 25.00 H new ATOM 0 HG22 THR A 19 2.940 -3.928 4.153 1.00 25.00 H new ATOM 0 HG23 THR A 19 4.185 -4.221 2.915 1.00 25.00 H new ATOM 267 N TYR A 20 2.444 -1.344 3.471 1.00 25.00 N ATOM 268 CA TYR A 20 1.019 -1.136 3.659 1.00 25.00 C ATOM 269 C TYR A 20 0.320 -2.412 3.203 1.00 25.00 C ATOM 270 O TYR A 20 0.712 -3.003 2.196 1.00 25.00 O ATOM 271 CB TYR A 20 0.568 0.084 2.869 1.00 25.00 C ATOM 272 CG TYR A 20 1.106 1.371 3.465 1.00 25.00 C ATOM 273 CD1 TYR A 20 2.417 1.822 3.180 1.00 25.00 C ATOM 274 CD2 TYR A 20 0.318 2.134 4.348 1.00 25.00 C ATOM 275 CE1 TYR A 20 2.919 3.019 3.761 1.00 25.00 C ATOM 276 CE2 TYR A 20 0.819 3.324 4.929 1.00 25.00 C ATOM 277 CZ TYR A 20 2.112 3.756 4.631 1.00 25.00 C ATOM 278 OH TYR A 20 2.580 4.905 5.213 1.00 25.00 O ATOM 0 H TYR A 20 2.725 -1.449 2.496 1.00 25.00 H new ATOM 0 HA TYR A 20 0.770 -0.940 4.702 1.00 25.00 H new ATOM 0 HB2 TYR A 20 0.905 -0.007 1.836 1.00 25.00 H new ATOM 0 HB3 TYR A 20 -0.521 0.121 2.847 1.00 25.00 H new ATOM 0 HD1 TYR A 20 3.044 1.250 2.513 1.00 25.00 H new ATOM 0 HD2 TYR A 20 -0.683 1.807 4.586 1.00 25.00 H new ATOM 0 HE1 TYR A 20 3.919 3.356 3.531 1.00 25.00 H new ATOM 0 HE2 TYR A 20 0.200 3.898 5.603 1.00 25.00 H new ATOM 0 HH TYR A 20 1.884 5.288 5.787 1.00 25.00 H new ATOM 288 N SER A 21 -0.669 -2.860 3.967 1.00 25.00 N ATOM 289 CA SER A 21 -1.340 -4.136 3.703 1.00 25.00 C ATOM 290 C SER A 21 -2.026 -4.170 2.345 1.00 25.00 C ATOM 291 O SER A 21 -1.809 -5.075 1.555 1.00 25.00 O ATOM 292 CB SER A 21 -2.370 -4.397 4.800 1.00 25.00 C ATOM 293 OG SER A 21 -1.814 -4.083 6.065 1.00 25.00 O ATOM 0 H SER A 21 -1.029 -2.359 4.779 1.00 25.00 H new ATOM 0 HA SER A 21 -0.575 -4.912 3.696 1.00 25.00 H new ATOM 0 HB2 SER A 21 -3.262 -3.795 4.625 1.00 25.00 H new ATOM 0 HB3 SER A 21 -2.681 -5.441 4.778 1.00 25.00 H new ATOM 0 HG SER A 21 -2.479 -4.250 6.765 1.00 25.00 H new ATOM 299 N ASN A 22 -2.900 -3.209 2.104 1.00 25.00 N ATOM 300 CA ASN A 22 -3.488 -3.002 0.784 1.00 25.00 C ATOM 301 C ASN A 22 -2.915 -1.727 0.175 1.00 25.00 C ATOM 302 O ASN A 22 -2.597 -0.766 0.895 1.00 25.00 O ATOM 303 CB ASN A 22 -5.033 -2.975 0.805 1.00 25.00 C ATOM 304 CG ASN A 22 -5.603 -2.462 2.078 1.00 25.00 C ATOM 305 OD1 ASN A 22 -5.464 -3.060 3.131 1.00 25.00 O ATOM 306 ND2 ASN A 22 -6.319 -1.398 1.986 1.00 25.00 N ATOM 0 H ASN A 22 -3.224 -2.550 2.812 1.00 25.00 H new ATOM 0 HA ASN A 22 -3.223 -3.857 0.162 1.00 25.00 H new ATOM 0 HB2 ASN A 22 -5.388 -2.355 -0.018 1.00 25.00 H new ATOM 0 HB3 ASN A 22 -5.408 -3.983 0.629 1.00 25.00 H new ATOM 0 HD21 ASN A 22 -6.793 -1.029 2.811 1.00 25.00 H new ATOM 0 HD22 ASN A 22 -6.413 -0.923 1.088 1.00 25.00 H new ATOM 313 N LEU A 23 -2.902 -1.670 -1.151 1.00 25.00 N ATOM 314 CA LEU A 23 -2.499 -0.469 -1.885 1.00 25.00 C ATOM 315 C LEU A 23 -3.369 0.726 -1.499 1.00 25.00 C ATOM 316 O LEU A 23 -2.923 1.862 -1.529 1.00 25.00 O ATOM 317 CB LEU A 23 -2.611 -0.733 -3.394 1.00 25.00 C ATOM 318 CG LEU A 23 -2.266 0.419 -4.358 1.00 25.00 C ATOM 319 CD1 LEU A 23 -0.810 0.874 -4.237 1.00 25.00 C ATOM 320 CD2 LEU A 23 -2.540 -0.032 -5.789 1.00 25.00 C ATOM 0 H LEU A 23 -3.169 -2.451 -1.750 1.00 25.00 H new ATOM 0 HA LEU A 23 -1.466 -0.233 -1.628 1.00 25.00 H new ATOM 0 HB2 LEU A 23 -1.962 -1.575 -3.635 1.00 25.00 H new ATOM 0 HB3 LEU A 23 -3.633 -1.048 -3.603 1.00 25.00 H new ATOM 0 HG LEU A 23 -2.892 1.271 -4.091 1.00 25.00 H new ATOM 0 HD11 LEU A 23 -0.623 1.687 -4.939 1.00 25.00 H new ATOM 0 HD12 LEU A 23 -0.620 1.221 -3.221 1.00 25.00 H new ATOM 0 HD13 LEU A 23 -0.148 0.039 -4.465 1.00 25.00 H new ATOM 0 HD21 LEU A 23 -2.299 0.777 -6.478 1.00 25.00 H new ATOM 0 HD22 LEU A 23 -1.925 -0.901 -6.021 1.00 25.00 H new ATOM 0 HD23 LEU A 23 -3.593 -0.295 -5.892 1.00 25.00 H new ATOM 332 N CYS A 24 -4.600 0.468 -1.087 1.00 25.00 N ATOM 333 CA CYS A 24 -5.485 1.549 -0.672 1.00 25.00 C ATOM 334 C CYS A 24 -4.948 2.324 0.534 1.00 25.00 C ATOM 335 O CYS A 24 -5.089 3.542 0.585 1.00 25.00 O ATOM 336 CB CYS A 24 -6.887 1.016 -0.374 1.00 25.00 C ATOM 337 SG CYS A 24 -8.213 2.148 -0.886 1.00 25.00 S ATOM 0 H CYS A 24 -5.006 -0.466 -1.031 1.00 25.00 H new ATOM 0 HA CYS A 24 -5.534 2.248 -1.507 1.00 25.00 H new ATOM 0 HB2 CYS A 24 -7.020 0.060 -0.881 1.00 25.00 H new ATOM 0 HB3 CYS A 24 -6.975 0.825 0.695 1.00 25.00 H new ATOM 342 N TRP A 25 -4.303 1.658 1.487 1.00 25.00 N ATOM 343 CA TRP A 25 -3.733 2.386 2.622 1.00 25.00 C ATOM 344 C TRP A 25 -2.509 3.169 2.177 1.00 25.00 C ATOM 345 O TRP A 25 -2.285 4.274 2.643 1.00 25.00 O ATOM 346 CB TRP A 25 -3.333 1.456 3.769 1.00 25.00 C ATOM 347 CG TRP A 25 -4.464 0.691 4.389 1.00 25.00 C ATOM 348 CD1 TRP A 25 -4.485 -0.630 4.668 1.00 25.00 C ATOM 349 CD2 TRP A 25 -5.743 1.196 4.842 1.00 25.00 C ATOM 350 NE1 TRP A 25 -5.660 -1.009 5.242 1.00 25.00 N ATOM 351 CE2 TRP A 25 -6.470 0.082 5.359 1.00 25.00 C ATOM 352 CE3 TRP A 25 -6.350 2.468 4.864 1.00 25.00 C ATOM 353 CZ2 TRP A 25 -7.774 0.204 5.877 1.00 25.00 C ATOM 354 CZ3 TRP A 25 -7.664 2.596 5.386 1.00 25.00 C ATOM 355 CH2 TRP A 25 -8.362 1.457 5.883 1.00 25.00 C ATOM 0 H TRP A 25 -4.163 0.648 1.502 1.00 25.00 H new ATOM 0 HA TRP A 25 -4.508 3.061 2.986 1.00 25.00 H new ATOM 0 HB2 TRP A 25 -2.593 0.746 3.400 1.00 25.00 H new ATOM 0 HB3 TRP A 25 -2.847 2.048 4.544 1.00 25.00 H new ATOM 0 HD1 TRP A 25 -3.668 -1.305 4.461 1.00 25.00 H new ATOM 0 HE1 TRP A 25 -5.896 -1.956 5.537 1.00 25.00 H new ATOM 0 HE3 TRP A 25 -5.823 3.333 4.489 1.00 25.00 H new ATOM 0 HZ2 TRP A 25 -8.301 -0.657 6.259 1.00 25.00 H new ATOM 0 HZ3 TRP A 25 -8.139 3.566 5.407 1.00 25.00 H new ATOM 0 HH2 TRP A 25 -9.364 1.573 6.270 1.00 25.00 H new ATOM 366 N LEU A 26 -1.743 2.615 1.244 1.00 25.00 N ATOM 367 CA LEU A 26 -0.567 3.316 0.712 1.00 25.00 C ATOM 368 C LEU A 26 -1.024 4.608 0.034 1.00 25.00 C ATOM 369 O LEU A 26 -0.448 5.674 0.240 1.00 25.00 O ATOM 370 CB LEU A 26 0.177 2.401 -0.281 1.00 25.00 C ATOM 371 CG LEU A 26 1.474 2.852 -0.991 1.00 25.00 C ATOM 372 CD1 LEU A 26 1.198 3.764 -2.189 1.00 25.00 C ATOM 373 CD2 LEU A 26 2.440 3.515 -0.051 1.00 25.00 C ATOM 0 H LEU A 26 -1.907 1.693 0.840 1.00 25.00 H new ATOM 0 HA LEU A 26 0.120 3.567 1.520 1.00 25.00 H new ATOM 0 HB2 LEU A 26 0.414 1.482 0.255 1.00 25.00 H new ATOM 0 HB3 LEU A 26 -0.536 2.139 -1.063 1.00 25.00 H new ATOM 0 HG LEU A 26 1.936 1.937 -1.362 1.00 25.00 H new ATOM 0 HD11 LEU A 26 2.142 4.052 -2.652 1.00 25.00 H new ATOM 0 HD12 LEU A 26 0.584 3.233 -2.917 1.00 25.00 H new ATOM 0 HD13 LEU A 26 0.671 4.657 -1.853 1.00 25.00 H new ATOM 0 HD21 LEU A 26 3.334 3.813 -0.599 1.00 25.00 H new ATOM 0 HD22 LEU A 26 1.973 4.396 0.389 1.00 25.00 H new ATOM 0 HD23 LEU A 26 2.715 2.817 0.740 1.00 25.00 H new ATOM 385 N ASN A 27 -2.091 4.509 -0.746 1.00 25.00 N ATOM 386 CA ASN A 27 -2.643 5.659 -1.453 1.00 25.00 C ATOM 387 C ASN A 27 -3.167 6.721 -0.488 1.00 25.00 C ATOM 388 O ASN A 27 -2.947 7.904 -0.693 1.00 25.00 O ATOM 389 CB ASN A 27 -3.783 5.199 -2.368 1.00 25.00 C ATOM 390 CG ASN A 27 -4.417 6.341 -3.126 1.00 25.00 C ATOM 391 OD1 ASN A 27 -5.626 6.497 -3.119 1.00 25.00 O ATOM 392 ND2 ASN A 27 -3.616 7.130 -3.789 1.00 25.00 N ATOM 0 H ASN A 27 -2.596 3.637 -0.907 1.00 25.00 H new ATOM 0 HA ASN A 27 -1.841 6.105 -2.041 1.00 25.00 H new ATOM 0 HB2 ASN A 27 -3.401 4.465 -3.077 1.00 25.00 H new ATOM 0 HB3 ASN A 27 -4.544 4.698 -1.770 1.00 25.00 H new ATOM 0 HD21 ASN A 27 -3.997 7.909 -4.326 1.00 25.00 H new ATOM 0 HD22 ASN A 27 -2.609 6.967 -3.771 1.00 25.00 H new ATOM 399 N GLU A 28 -3.848 6.291 0.563 1.00 25.00 N ATOM 400 CA GLU A 28 -4.406 7.222 1.547 1.00 25.00 C ATOM 401 C GLU A 28 -3.314 7.897 2.377 1.00 25.00 C ATOM 402 O GLU A 28 -3.466 9.039 2.788 1.00 25.00 O ATOM 403 CB GLU A 28 -5.379 6.480 2.466 1.00 25.00 C ATOM 404 CG GLU A 28 -6.697 6.138 1.778 1.00 25.00 C ATOM 405 CD GLU A 28 -7.502 5.131 2.544 1.00 25.00 C ATOM 406 OE1 GLU A 28 -8.279 5.420 3.405 1.00 25.00 O ATOM 407 OE2 GLU A 28 -7.279 3.913 2.171 1.00 25.00 O ATOM 0 H GLU A 28 -4.030 5.307 0.761 1.00 25.00 H new ATOM 0 HA GLU A 28 -4.935 8.004 1.003 1.00 25.00 H new ATOM 0 HB2 GLU A 28 -4.910 5.562 2.819 1.00 25.00 H new ATOM 0 HB3 GLU A 28 -5.581 7.093 3.344 1.00 25.00 H new ATOM 0 HG2 GLU A 28 -7.284 7.048 1.653 1.00 25.00 H new ATOM 0 HG3 GLU A 28 -6.492 5.751 0.780 1.00 25.00 H new ATOM 414 N ALA A 29 -2.207 7.199 2.598 1.00 25.00 N ATOM 415 CA ALA A 29 -1.080 7.759 3.340 1.00 25.00 C ATOM 416 C ALA A 29 -0.300 8.765 2.476 1.00 25.00 C ATOM 417 O ALA A 29 0.446 9.588 2.991 1.00 25.00 O ATOM 418 CB ALA A 29 -0.164 6.632 3.808 1.00 25.00 C ATOM 0 H ALA A 29 -2.064 6.242 2.274 1.00 25.00 H new ATOM 0 HA ALA A 29 -1.463 8.293 4.210 1.00 25.00 H new ATOM 0 HB1 ALA A 29 0.676 7.052 4.361 1.00 25.00 H new ATOM 0 HB2 ALA A 29 -0.722 5.954 4.454 1.00 25.00 H new ATOM 0 HB3 ALA A 29 0.209 6.083 2.943 1.00 25.00 H new ATOM 424 N GLY A 30 -0.477 8.682 1.164 1.00 25.00 N ATOM 425 CA GLY A 30 0.152 9.627 0.251 1.00 25.00 C ATOM 426 C GLY A 30 1.597 9.324 -0.094 1.00 25.00 C ATOM 427 O GLY A 30 2.219 10.055 -0.868 1.00 25.00 O ATOM 0 H GLY A 30 -1.050 7.971 0.709 1.00 25.00 H new ATOM 0 HA2 GLY A 30 -0.427 9.657 -0.672 1.00 25.00 H new ATOM 0 HA3 GLY A 30 0.101 10.623 0.692 1.00 25.00 H new ATOM 431 N VAL A 31 2.148 8.255 0.462 1.00 25.00 N ATOM 432 CA VAL A 31 3.519 7.880 0.182 1.00 25.00 C ATOM 433 C VAL A 31 3.592 7.422 -1.254 1.00 25.00 C ATOM 434 O VAL A 31 2.743 6.677 -1.737 1.00 25.00 O ATOM 435 CB VAL A 31 4.025 6.705 1.065 1.00 25.00 C ATOM 436 CG1 VAL A 31 5.546 6.757 1.200 1.00 25.00 C ATOM 437 CG2 VAL A 31 3.367 6.718 2.438 1.00 25.00 C ATOM 0 H VAL A 31 1.663 7.634 1.110 1.00 25.00 H new ATOM 0 HA VAL A 31 4.142 8.750 0.389 1.00 25.00 H new ATOM 0 HB VAL A 31 3.747 5.773 0.572 1.00 25.00 H new ATOM 0 HG11 VAL A 31 5.885 5.928 1.821 1.00 25.00 H new ATOM 0 HG12 VAL A 31 6.002 6.681 0.213 1.00 25.00 H new ATOM 0 HG13 VAL A 31 5.838 7.700 1.663 1.00 25.00 H new ATOM 0 HG21 VAL A 31 3.743 5.883 3.030 1.00 25.00 H new ATOM 0 HG22 VAL A 31 3.599 7.655 2.944 1.00 25.00 H new ATOM 0 HG23 VAL A 31 2.287 6.625 2.325 1.00 25.00 H new ATOM 447 N GLY A 32 4.642 7.840 -1.927 1.00 25.00 N ATOM 448 CA GLY A 32 4.875 7.370 -3.275 1.00 25.00 C ATOM 449 C GLY A 32 5.145 5.879 -3.218 1.00 25.00 C ATOM 450 O GLY A 32 5.792 5.397 -2.288 1.00 25.00 O ATOM 0 H GLY A 32 5.338 8.494 -1.570 1.00 25.00 H new ATOM 0 HA2 GLY A 32 4.009 7.575 -3.904 1.00 25.00 H new ATOM 0 HA3 GLY A 32 5.722 7.893 -3.719 1.00 25.00 H new ATOM 454 N LEU A 33 4.656 5.144 -4.203 1.00 25.00 N ATOM 455 CA LEU A 33 4.894 3.707 -4.275 1.00 25.00 C ATOM 456 C LEU A 33 6.352 3.488 -4.660 1.00 25.00 C ATOM 457 O LEU A 33 6.886 4.229 -5.484 1.00 25.00 O ATOM 458 CB LEU A 33 3.979 3.089 -5.341 1.00 25.00 C ATOM 459 CG LEU A 33 4.057 1.564 -5.535 1.00 25.00 C ATOM 460 CD1 LEU A 33 3.613 0.829 -4.282 1.00 25.00 C ATOM 461 CD2 LEU A 33 3.179 1.148 -6.712 1.00 25.00 C ATOM 0 H LEU A 33 4.091 5.517 -4.966 1.00 25.00 H new ATOM 0 HA LEU A 33 4.683 3.237 -3.314 1.00 25.00 H new ATOM 0 HB2 LEU A 33 2.949 3.346 -5.093 1.00 25.00 H new ATOM 0 HB3 LEU A 33 4.204 3.563 -6.296 1.00 25.00 H new ATOM 0 HG LEU A 33 5.095 1.299 -5.738 1.00 25.00 H new ATOM 0 HD11 LEU A 33 3.679 -0.246 -4.448 1.00 25.00 H new ATOM 0 HD12 LEU A 33 4.258 1.107 -3.449 1.00 25.00 H new ATOM 0 HD13 LEU A 33 2.583 1.098 -4.048 1.00 25.00 H new ATOM 0 HD21 LEU A 33 3.237 0.068 -6.846 1.00 25.00 H new ATOM 0 HD22 LEU A 33 2.146 1.434 -6.514 1.00 25.00 H new ATOM 0 HD23 LEU A 33 3.526 1.645 -7.618 1.00 25.00 H new ATOM 473 N ASP A 34 6.987 2.471 -4.094 1.00 25.00 N ATOM 474 CA ASP A 34 8.353 2.124 -4.483 1.00 25.00 C ATOM 475 C ASP A 34 8.446 0.659 -4.896 1.00 25.00 C ATOM 476 O ASP A 34 8.859 0.355 -6.007 1.00 25.00 O ATOM 477 CB ASP A 34 9.331 2.433 -3.349 1.00 25.00 C ATOM 478 CG ASP A 34 10.720 2.707 -3.849 1.00 25.00 C ATOM 479 OD1 ASP A 34 11.231 1.745 -4.530 1.00 25.00 O ATOM 480 OD2 ASP A 34 11.300 3.730 -3.663 1.00 25.00 O ATOM 0 H ASP A 34 6.586 1.875 -3.370 1.00 25.00 H new ATOM 0 HA ASP A 34 8.626 2.733 -5.344 1.00 25.00 H new ATOM 0 HB2 ASP A 34 8.972 3.297 -2.789 1.00 25.00 H new ATOM 0 HB3 ASP A 34 9.357 1.592 -2.656 1.00 25.00 H new ATOM 485 N HIS A 35 8.066 -0.250 -4.008 1.00 25.00 N ATOM 486 CA HIS A 35 8.038 -1.677 -4.345 1.00 25.00 C ATOM 487 C HIS A 35 6.604 -2.170 -4.383 1.00 25.00 C ATOM 488 O HIS A 35 5.768 -1.705 -3.609 1.00 25.00 O ATOM 489 CB HIS A 35 8.826 -2.520 -3.333 1.00 25.00 C ATOM 490 CG HIS A 35 10.150 -1.932 -2.952 1.00 25.00 C ATOM 491 ND1 HIS A 35 10.678 -1.997 -1.659 1.00 25.00 N ATOM 492 CD2 HIS A 35 11.085 -1.256 -3.670 1.00 25.00 C ATOM 493 CE1 HIS A 35 11.851 -1.377 -1.644 1.00 25.00 C ATOM 494 NE2 HIS A 35 12.115 -0.930 -2.842 1.00 25.00 N ATOM 0 H HIS A 35 7.774 -0.033 -3.055 1.00 25.00 H new ATOM 0 HA HIS A 35 8.505 -1.789 -5.323 1.00 25.00 H new ATOM 0 HB2 HIS A 35 8.224 -2.647 -2.433 1.00 25.00 H new ATOM 0 HB3 HIS A 35 8.988 -3.514 -3.751 1.00 25.00 H new ATOM 0 HD1 HIS A 35 10.234 -2.447 -0.859 1.00 25.00 H new ATOM 0 HD2 HIS A 35 11.021 -1.017 -4.721 1.00 25.00 H new ATOM 0 HE1 HIS A 35 12.486 -1.261 -0.778 1.00 25.00 H new ATOM 502 N GLU A 36 6.363 -3.203 -5.167 1.00 25.00 N ATOM 503 CA GLU A 36 5.147 -3.990 -5.026 1.00 25.00 C ATOM 504 C GLU A 36 5.648 -5.167 -4.206 1.00 25.00 C ATOM 505 O GLU A 36 6.826 -5.512 -4.303 1.00 25.00 O ATOM 506 CB GLU A 36 4.597 -4.431 -6.382 1.00 25.00 C ATOM 507 CG GLU A 36 4.063 -3.267 -7.216 1.00 25.00 C ATOM 508 CD GLU A 36 3.437 -3.719 -8.505 1.00 25.00 C ATOM 509 OE1 GLU A 36 3.336 -4.862 -8.833 1.00 25.00 O ATOM 510 OE2 GLU A 36 3.003 -2.752 -9.231 1.00 25.00 O ATOM 0 H GLU A 36 6.990 -3.519 -5.907 1.00 25.00 H new ATOM 0 HA GLU A 36 4.317 -3.452 -4.568 1.00 25.00 H new ATOM 0 HB2 GLU A 36 5.384 -4.939 -6.939 1.00 25.00 H new ATOM 0 HB3 GLU A 36 3.798 -5.156 -6.226 1.00 25.00 H new ATOM 0 HG2 GLU A 36 3.326 -2.715 -6.633 1.00 25.00 H new ATOM 0 HG3 GLU A 36 4.878 -2.577 -7.435 1.00 25.00 H new ATOM 517 N GLY A 37 4.809 -5.717 -3.347 1.00 25.00 N ATOM 518 CA GLY A 37 5.261 -6.718 -2.400 1.00 25.00 C ATOM 519 C GLY A 37 5.599 -6.019 -1.098 1.00 25.00 C ATOM 520 O GLY A 37 5.672 -4.789 -1.046 1.00 25.00 O ATOM 0 H GLY A 37 3.817 -5.489 -3.286 1.00 25.00 H new ATOM 0 HA2 GLY A 37 4.486 -7.467 -2.239 1.00 25.00 H new ATOM 0 HA3 GLY A 37 6.134 -7.242 -2.788 1.00 25.00 H new ATOM 524 N GLU A 38 5.753 -6.787 -0.035 1.00 25.00 N ATOM 525 CA GLU A 38 5.976 -6.220 1.293 1.00 25.00 C ATOM 526 C GLU A 38 7.457 -6.052 1.632 1.00 25.00 C ATOM 527 O GLU A 38 8.310 -6.779 1.135 1.00 25.00 O ATOM 528 CB GLU A 38 5.295 -7.086 2.366 1.00 25.00 C ATOM 529 CG GLU A 38 5.164 -8.575 2.042 1.00 25.00 C ATOM 530 CD GLU A 38 4.611 -9.361 3.195 1.00 25.00 C ATOM 531 OE1 GLU A 38 3.767 -8.951 3.935 1.00 25.00 O ATOM 532 OE2 GLU A 38 5.124 -10.533 3.314 1.00 25.00 O ATOM 0 H GLU A 38 5.729 -7.806 -0.060 1.00 25.00 H new ATOM 0 HA GLU A 38 5.534 -5.224 1.280 1.00 25.00 H new ATOM 0 HB2 GLU A 38 5.855 -6.985 3.296 1.00 25.00 H new ATOM 0 HB3 GLU A 38 4.298 -6.685 2.549 1.00 25.00 H new ATOM 0 HG2 GLU A 38 4.515 -8.700 1.175 1.00 25.00 H new ATOM 0 HG3 GLU A 38 6.141 -8.973 1.769 1.00 25.00 H new ATOM 539 N CYS A 39 7.727 -5.107 2.521 1.00 25.00 N ATOM 540 CA CYS A 39 9.050 -4.885 3.098 1.00 25.00 C ATOM 541 C CYS A 39 8.964 -5.348 4.553 1.00 25.00 C ATOM 542 O CYS A 39 7.886 -5.738 5.016 1.00 25.00 O ATOM 543 CB CYS A 39 9.405 -3.390 3.074 1.00 25.00 C ATOM 544 SG CYS A 39 9.746 -2.710 1.423 1.00 25.00 S ATOM 0 H CYS A 39 7.021 -4.459 2.870 1.00 25.00 H new ATOM 0 HA CYS A 39 9.812 -5.425 2.535 1.00 25.00 H new ATOM 0 HB2 CYS A 39 8.583 -2.829 3.519 1.00 25.00 H new ATOM 0 HB3 CYS A 39 10.279 -3.229 3.705 1.00 25.00 H new ATOM 549 N LEU A 40 10.065 -5.227 5.278 1.00 25.00 N ATOM 550 CA LEU A 40 10.107 -5.502 6.711 1.00 25.00 C ATOM 551 C LEU A 40 10.599 -4.199 7.339 1.00 25.00 C ATOM 552 O LEU A 40 9.935 -3.653 8.251 1.00 25.00 O ATOM 553 CB LEU A 40 11.056 -6.693 6.974 1.00 25.00 C ATOM 554 CG LEU A 40 11.105 -7.365 8.360 1.00 25.00 C ATOM 555 CD1 LEU A 40 11.756 -6.478 9.409 1.00 25.00 C ATOM 556 CD2 LEU A 40 9.710 -7.782 8.821 1.00 25.00 C ATOM 557 OXT LEU A 40 11.582 -3.666 6.785 1.00 25.00 O ATOM 0 H LEU A 40 10.961 -4.934 4.889 1.00 25.00 H new ATOM 0 HA LEU A 40 9.145 -5.789 7.136 1.00 25.00 H new ATOM 0 HB2 LEU A 40 10.807 -7.468 6.250 1.00 25.00 H new ATOM 0 HB3 LEU A 40 12.067 -6.355 6.745 1.00 25.00 H new ATOM 0 HG LEU A 40 11.722 -8.256 8.249 1.00 25.00 H new ATOM 0 HD11 LEU A 40 11.766 -6.996 10.368 1.00 25.00 H new ATOM 0 HD12 LEU A 40 12.779 -6.250 9.109 1.00 25.00 H new ATOM 0 HD13 LEU A 40 11.190 -5.551 9.504 1.00 25.00 H new ATOM 0 HD21 LEU A 40 9.777 -8.253 9.802 1.00 25.00 H new ATOM 0 HD22 LEU A 40 9.069 -6.902 8.884 1.00 25.00 H new ATOM 0 HD23 LEU A 40 9.287 -8.489 8.107 1.00 25.00 H new TER 569 LEU A 40