USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 291 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 GLY N :NH3+ -111:sc= 0.0603 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0785 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.063) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 46:sc= 0.492 USER MOD Single : A 17 THR OG1 : rot -142:sc= 0.438 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.332 K(o=-0.33,f=-5!) USER MOD Single : A 26 TYR OH : rot 30:sc= -0.0438 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.129 -2.665 10.699 1.00 2.96 N ATOM 2 CA GLY A 1 0.515 -1.644 9.837 1.00 2.38 C ATOM 3 C GLY A 1 -0.011 -1.686 8.419 1.00 1.73 C ATOM 4 O GLY A 1 -0.544 -2.708 7.982 1.00 2.00 O ATOM 0 H1 GLY A 1 -0.739 -2.195 11.398 1.00 2.96 H new ATOM 0 H2 GLY A 1 -0.703 -3.303 10.112 1.00 2.96 H new ATOM 0 H3 GLY A 1 0.603 -3.214 11.193 1.00 2.96 H new ATOM 0 HA2 GLY A 1 0.343 -0.653 10.258 1.00 2.38 H new ATOM 0 HA3 GLY A 1 1.593 -1.804 9.829 1.00 2.38 H new ATOM 10 N THR A 2 0.144 -0.590 7.693 1.00 1.13 N ATOM 11 CA THR A 2 -0.316 -0.501 6.317 1.00 0.62 C ATOM 12 C THR A 2 0.729 -1.052 5.342 1.00 0.47 C ATOM 13 O THR A 2 0.964 -0.490 4.273 1.00 0.51 O ATOM 14 CB THR A 2 -0.651 0.955 5.964 1.00 0.67 C ATOM 15 OG1 THR A 2 0.240 1.832 6.669 1.00 1.13 O ATOM 16 CG2 THR A 2 -2.090 1.287 6.326 1.00 1.00 C ATOM 0 H THR A 2 0.590 0.259 8.039 1.00 1.13 H new ATOM 0 HA THR A 2 -1.216 -1.109 6.225 1.00 0.62 H new ATOM 0 HB THR A 2 -0.531 1.088 4.889 1.00 0.67 H new ATOM 0 HG1 THR A 2 0.029 2.762 6.444 1.00 1.13 H new ATOM 0 HG21 THR A 2 -2.301 2.324 6.065 1.00 1.00 H new ATOM 0 HG22 THR A 2 -2.764 0.631 5.776 1.00 1.00 H new ATOM 0 HG23 THR A 2 -2.238 1.145 7.396 1.00 1.00 H new ATOM 24 N THR A 3 1.342 -2.163 5.720 1.00 0.58 N ATOM 25 CA THR A 3 2.352 -2.806 4.897 1.00 0.55 C ATOM 26 C THR A 3 1.759 -4.031 4.206 1.00 0.43 C ATOM 27 O THR A 3 1.165 -4.893 4.857 1.00 0.53 O ATOM 28 CB THR A 3 3.561 -3.231 5.753 1.00 0.70 C ATOM 29 OG1 THR A 3 3.982 -2.128 6.571 1.00 1.12 O ATOM 30 CG2 THR A 3 4.723 -3.695 4.881 1.00 0.98 C ATOM 0 H THR A 3 1.154 -2.641 6.601 1.00 0.58 H new ATOM 0 HA THR A 3 2.688 -2.092 4.145 1.00 0.55 H new ATOM 0 HB THR A 3 3.255 -4.066 6.383 1.00 0.70 H new ATOM 0 HG1 THR A 3 4.750 -2.399 7.116 1.00 1.12 H new ATOM 0 HG21 THR A 3 5.560 -3.988 5.515 1.00 0.98 H new ATOM 0 HG22 THR A 3 4.408 -4.547 4.279 1.00 0.98 H new ATOM 0 HG23 THR A 3 5.033 -2.882 4.225 1.00 0.98 H new ATOM 38 N CYS A 4 1.899 -4.093 2.891 1.00 0.39 N ATOM 39 CA CYS A 4 1.359 -5.202 2.117 1.00 0.45 C ATOM 40 C CYS A 4 2.367 -5.683 1.080 1.00 0.38 C ATOM 41 O CYS A 4 2.899 -4.901 0.295 1.00 0.51 O ATOM 42 CB CYS A 4 0.045 -4.791 1.448 1.00 0.73 C ATOM 43 SG CYS A 4 0.105 -3.172 0.613 1.00 1.01 S ATOM 0 H CYS A 4 2.383 -3.387 2.336 1.00 0.39 H new ATOM 0 HA CYS A 4 1.158 -6.030 2.796 1.00 0.45 H new ATOM 0 HB2 CYS A 4 -0.232 -5.553 0.719 1.00 0.73 H new ATOM 0 HB3 CYS A 4 -0.742 -4.769 2.202 1.00 0.73 H new ATOM 48 N TYR A 5 2.639 -6.977 1.089 1.00 0.47 N ATOM 49 CA TYR A 5 3.605 -7.553 0.168 1.00 0.50 C ATOM 50 C TYR A 5 2.923 -8.022 -1.106 1.00 0.61 C ATOM 51 O TYR A 5 2.038 -8.877 -1.070 1.00 0.85 O ATOM 52 CB TYR A 5 4.338 -8.729 0.818 1.00 0.58 C ATOM 53 CG TYR A 5 5.167 -8.353 2.026 1.00 0.56 C ATOM 54 CD1 TYR A 5 6.489 -7.946 1.888 1.00 0.59 C ATOM 55 CD2 TYR A 5 4.628 -8.407 3.304 1.00 0.63 C ATOM 56 CE1 TYR A 5 7.250 -7.610 2.992 1.00 0.66 C ATOM 57 CE2 TYR A 5 5.382 -8.071 4.410 1.00 0.69 C ATOM 58 CZ TYR A 5 6.690 -7.671 4.251 1.00 0.70 C ATOM 59 OH TYR A 5 7.442 -7.347 5.356 1.00 0.81 O ATOM 0 H TYR A 5 2.205 -7.648 1.723 1.00 0.47 H new ATOM 0 HA TYR A 5 4.328 -6.777 -0.082 1.00 0.50 H new ATOM 0 HB2 TYR A 5 3.606 -9.480 1.114 1.00 0.58 H new ATOM 0 HB3 TYR A 5 4.988 -9.192 0.076 1.00 0.58 H new ATOM 0 HD1 TYR A 5 6.928 -7.891 0.903 1.00 0.59 H new ATOM 0 HD2 TYR A 5 3.602 -8.717 3.435 1.00 0.63 H new ATOM 0 HE1 TYR A 5 8.278 -7.301 2.869 1.00 0.66 H new ATOM 0 HE2 TYR A 5 4.947 -8.122 5.397 1.00 0.69 H new ATOM 0 HH TYR A 5 6.895 -7.442 6.163 1.00 0.81 H new ATOM 69 N CYS A 6 3.323 -7.454 -2.230 1.00 0.51 N ATOM 70 CA CYS A 6 2.856 -7.920 -3.524 1.00 0.62 C ATOM 71 C CYS A 6 3.864 -8.908 -4.091 1.00 0.70 C ATOM 72 O CYS A 6 4.943 -8.517 -4.546 1.00 0.69 O ATOM 73 CB CYS A 6 2.651 -6.751 -4.490 1.00 0.61 C ATOM 74 SG CYS A 6 1.215 -5.694 -4.098 1.00 1.20 S ATOM 0 H CYS A 6 3.971 -6.668 -2.273 1.00 0.51 H new ATOM 0 HA CYS A 6 1.892 -8.413 -3.396 1.00 0.62 H new ATOM 0 HB2 CYS A 6 3.550 -6.135 -4.493 1.00 0.61 H new ATOM 0 HB3 CYS A 6 2.532 -7.146 -5.499 1.00 0.61 H new ATOM 79 N GLY A 7 3.525 -10.188 -4.033 1.00 0.85 N ATOM 80 CA GLY A 7 4.467 -11.215 -4.418 1.00 0.97 C ATOM 81 C GLY A 7 5.580 -11.342 -3.400 1.00 0.93 C ATOM 82 O GLY A 7 5.425 -12.012 -2.379 1.00 1.01 O ATOM 0 H GLY A 7 2.615 -10.532 -3.726 1.00 0.85 H new ATOM 0 HA2 GLY A 7 3.949 -12.169 -4.517 1.00 0.97 H new ATOM 0 HA3 GLY A 7 4.889 -10.979 -5.395 1.00 0.97 H new ATOM 86 N LYS A 8 6.698 -10.688 -3.669 1.00 0.91 N ATOM 87 CA LYS A 8 7.797 -10.637 -2.719 1.00 0.94 C ATOM 88 C LYS A 8 8.244 -9.199 -2.492 1.00 0.79 C ATOM 89 O LYS A 8 9.160 -8.938 -1.710 1.00 0.86 O ATOM 90 CB LYS A 8 8.973 -11.491 -3.205 1.00 1.16 C ATOM 91 CG LYS A 8 9.592 -11.006 -4.508 1.00 1.65 C ATOM 92 CD LYS A 8 10.724 -11.917 -4.953 1.00 2.18 C ATOM 93 CE LYS A 8 11.364 -11.433 -6.246 1.00 3.07 C ATOM 94 NZ LYS A 8 12.095 -10.149 -6.068 1.00 3.65 N ATOM 0 H LYS A 8 6.869 -10.184 -4.539 1.00 0.91 H new ATOM 0 HA LYS A 8 7.445 -11.043 -1.771 1.00 0.94 H new ATOM 0 HB2 LYS A 8 9.742 -11.506 -2.433 1.00 1.16 H new ATOM 0 HB3 LYS A 8 8.633 -12.518 -3.336 1.00 1.16 H new ATOM 0 HG2 LYS A 8 8.827 -10.966 -5.284 1.00 1.65 H new ATOM 0 HG3 LYS A 8 9.968 -9.991 -4.379 1.00 1.65 H new ATOM 0 HD2 LYS A 8 11.480 -11.966 -4.169 1.00 2.18 H new ATOM 0 HD3 LYS A 8 10.343 -12.929 -5.093 1.00 2.18 H new ATOM 0 HE2 LYS A 8 12.053 -12.193 -6.614 1.00 3.07 H new ATOM 0 HE3 LYS A 8 10.593 -11.307 -7.006 1.00 3.07 H new ATOM 0 HZ1 LYS A 8 12.625 -9.928 -6.935 1.00 3.65 H new ATOM 0 HZ2 LYS A 8 11.415 -9.386 -5.874 1.00 3.65 H new ATOM 0 HZ3 LYS A 8 12.757 -10.234 -5.270 1.00 3.65 H new ATOM 108 N THR A 9 7.584 -8.265 -3.162 1.00 0.66 N ATOM 109 CA THR A 9 7.950 -6.863 -3.062 1.00 0.55 C ATOM 110 C THR A 9 7.147 -6.176 -1.964 1.00 0.42 C ATOM 111 O THR A 9 5.920 -6.305 -1.902 1.00 0.42 O ATOM 112 CB THR A 9 7.721 -6.128 -4.395 1.00 0.55 C ATOM 113 OG1 THR A 9 8.247 -6.907 -5.475 1.00 0.72 O ATOM 114 CG2 THR A 9 8.389 -4.762 -4.384 1.00 0.50 C ATOM 0 H THR A 9 6.794 -8.454 -3.779 1.00 0.66 H new ATOM 0 HA THR A 9 9.011 -6.821 -2.817 1.00 0.55 H new ATOM 0 HB THR A 9 6.648 -5.990 -4.528 1.00 0.55 H new ATOM 0 HG1 THR A 9 8.097 -6.436 -6.321 1.00 0.72 H new ATOM 0 HG21 THR A 9 8.213 -4.263 -5.337 1.00 0.50 H new ATOM 0 HG22 THR A 9 7.973 -4.160 -3.576 1.00 0.50 H new ATOM 0 HG23 THR A 9 9.461 -4.883 -4.231 1.00 0.50 H new ATOM 122 N ILE A 10 7.843 -5.456 -1.099 1.00 0.39 N ATOM 123 CA ILE A 10 7.202 -4.769 0.010 1.00 0.32 C ATOM 124 C ILE A 10 6.554 -3.462 -0.456 1.00 0.24 C ATOM 125 O ILE A 10 7.232 -2.526 -0.896 1.00 0.31 O ATOM 126 CB ILE A 10 8.201 -4.508 1.168 1.00 0.46 C ATOM 127 CG1 ILE A 10 7.536 -3.708 2.292 1.00 0.64 C ATOM 128 CG2 ILE A 10 9.454 -3.802 0.664 1.00 0.56 C ATOM 129 CD1 ILE A 10 8.416 -3.516 3.508 1.00 1.06 C ATOM 0 H ILE A 10 8.854 -5.332 -1.144 1.00 0.39 H new ATOM 0 HA ILE A 10 6.416 -5.421 0.391 1.00 0.32 H new ATOM 0 HB ILE A 10 8.503 -5.474 1.573 1.00 0.46 H new ATOM 0 HG12 ILE A 10 7.246 -2.730 1.907 1.00 0.64 H new ATOM 0 HG13 ILE A 10 6.620 -4.216 2.594 1.00 0.64 H new ATOM 0 HG21 ILE A 10 10.136 -3.632 1.497 1.00 0.56 H new ATOM 0 HG22 ILE A 10 9.945 -4.423 -0.086 1.00 0.56 H new ATOM 0 HG23 ILE A 10 9.179 -2.846 0.220 1.00 0.56 H new ATOM 0 HD11 ILE A 10 7.876 -2.941 4.260 1.00 1.06 H new ATOM 0 HD12 ILE A 10 8.686 -4.489 3.919 1.00 1.06 H new ATOM 0 HD13 ILE A 10 9.321 -2.980 3.221 1.00 1.06 H new ATOM 141 N GLY A 11 5.231 -3.417 -0.377 1.00 0.22 N ATOM 142 CA GLY A 11 4.502 -2.236 -0.782 1.00 0.32 C ATOM 143 C GLY A 11 3.727 -1.631 0.367 1.00 0.28 C ATOM 144 O GLY A 11 3.566 -2.261 1.417 1.00 0.36 O ATOM 0 H GLY A 11 4.649 -4.183 -0.038 1.00 0.22 H new ATOM 0 HA2 GLY A 11 5.199 -1.498 -1.179 1.00 0.32 H new ATOM 0 HA3 GLY A 11 3.815 -2.492 -1.589 1.00 0.32 H new ATOM 148 N ILE A 12 3.268 -0.408 0.181 1.00 0.25 N ATOM 149 CA ILE A 12 2.523 0.287 1.214 1.00 0.25 C ATOM 150 C ILE A 12 1.069 0.453 0.782 1.00 0.22 C ATOM 151 O ILE A 12 0.777 0.814 -0.364 1.00 0.22 O ATOM 152 CB ILE A 12 3.185 1.653 1.557 1.00 0.30 C ATOM 153 CG1 ILE A 12 2.518 2.331 2.772 1.00 0.33 C ATOM 154 CG2 ILE A 12 3.183 2.581 0.352 1.00 0.30 C ATOM 155 CD1 ILE A 12 1.277 3.146 2.455 1.00 0.29 C ATOM 0 H ILE A 12 3.398 0.126 -0.678 1.00 0.25 H new ATOM 0 HA ILE A 12 2.540 -0.310 2.126 1.00 0.25 H new ATOM 0 HB ILE A 12 4.220 1.446 1.828 1.00 0.30 H new ATOM 0 HG12 ILE A 12 2.253 1.562 3.497 1.00 0.33 H new ATOM 0 HG13 ILE A 12 3.249 2.982 3.251 1.00 0.33 H new ATOM 0 HG21 ILE A 12 3.652 3.528 0.621 1.00 0.30 H new ATOM 0 HG22 ILE A 12 3.740 2.119 -0.464 1.00 0.30 H new ATOM 0 HG23 ILE A 12 2.156 2.762 0.034 1.00 0.30 H new ATOM 0 HD11 ILE A 12 0.883 3.581 3.373 1.00 0.29 H new ATOM 0 HD12 ILE A 12 1.534 3.943 1.757 1.00 0.29 H new ATOM 0 HD13 ILE A 12 0.522 2.500 2.007 1.00 0.29 H new ATOM 167 N TYR A 13 0.165 0.156 1.701 1.00 0.24 N ATOM 168 CA TYR A 13 -1.260 0.177 1.428 1.00 0.23 C ATOM 169 C TYR A 13 -1.843 1.570 1.649 1.00 0.21 C ATOM 170 O TYR A 13 -2.003 2.018 2.786 1.00 0.26 O ATOM 171 CB TYR A 13 -1.958 -0.854 2.323 1.00 0.28 C ATOM 172 CG TYR A 13 -3.468 -0.760 2.339 1.00 0.32 C ATOM 173 CD1 TYR A 13 -4.214 -0.840 1.169 1.00 0.53 C ATOM 174 CD2 TYR A 13 -4.144 -0.586 3.539 1.00 0.49 C ATOM 175 CE1 TYR A 13 -5.592 -0.747 1.198 1.00 0.65 C ATOM 176 CE2 TYR A 13 -5.519 -0.494 3.574 1.00 0.61 C ATOM 177 CZ TYR A 13 -6.238 -0.576 2.404 1.00 0.64 C ATOM 178 OH TYR A 13 -7.606 -0.481 2.446 1.00 0.80 O ATOM 0 H TYR A 13 0.400 -0.107 2.658 1.00 0.24 H new ATOM 0 HA TYR A 13 -1.425 -0.081 0.382 1.00 0.23 H new ATOM 0 HB2 TYR A 13 -1.673 -1.853 1.993 1.00 0.28 H new ATOM 0 HB3 TYR A 13 -1.590 -0.738 3.342 1.00 0.28 H new ATOM 0 HD1 TYR A 13 -3.709 -0.977 0.224 1.00 0.53 H new ATOM 0 HD2 TYR A 13 -3.584 -0.522 4.460 1.00 0.49 H new ATOM 0 HE1 TYR A 13 -6.160 -0.808 0.281 1.00 0.65 H new ATOM 0 HE2 TYR A 13 -6.030 -0.358 4.516 1.00 0.61 H new ATOM 0 HH TYR A 13 -8.000 -1.185 1.889 1.00 0.80 H new ATOM 188 N TRP A 14 -2.150 2.248 0.552 1.00 0.20 N ATOM 189 CA TRP A 14 -2.786 3.555 0.601 1.00 0.20 C ATOM 190 C TRP A 14 -4.301 3.413 0.631 1.00 0.21 C ATOM 191 O TRP A 14 -4.922 3.035 -0.361 1.00 0.27 O ATOM 192 CB TRP A 14 -2.376 4.401 -0.605 1.00 0.23 C ATOM 193 CG TRP A 14 -0.945 4.847 -0.573 1.00 0.23 C ATOM 194 CD1 TRP A 14 0.125 4.225 -1.149 1.00 0.28 C ATOM 195 CD2 TRP A 14 -0.431 6.021 0.065 1.00 0.28 C ATOM 196 NE1 TRP A 14 1.272 4.943 -0.906 1.00 0.31 N ATOM 197 CE2 TRP A 14 0.957 6.048 -0.163 1.00 0.31 C ATOM 198 CE3 TRP A 14 -1.009 7.056 0.807 1.00 0.35 C ATOM 199 CZ2 TRP A 14 1.773 7.067 0.321 1.00 0.40 C ATOM 200 CZ3 TRP A 14 -0.199 8.065 1.287 1.00 0.45 C ATOM 201 CH2 TRP A 14 1.179 8.064 1.041 1.00 0.47 C ATOM 0 H TRP A 14 -1.966 1.909 -0.392 1.00 0.20 H new ATOM 0 HA TRP A 14 -2.457 4.053 1.513 1.00 0.20 H new ATOM 0 HB2 TRP A 14 -2.547 3.826 -1.515 1.00 0.23 H new ATOM 0 HB3 TRP A 14 -3.019 5.279 -0.657 1.00 0.23 H new ATOM 0 HD1 TRP A 14 0.078 3.305 -1.712 1.00 0.28 H new ATOM 0 HE1 TRP A 14 2.207 4.692 -1.228 1.00 0.31 H new ATOM 0 HE3 TRP A 14 -2.071 7.065 1.001 1.00 0.35 H new ATOM 0 HZ2 TRP A 14 2.837 7.069 0.134 1.00 0.40 H new ATOM 0 HZ3 TRP A 14 -0.635 8.868 1.862 1.00 0.45 H new ATOM 0 HH2 TRP A 14 1.786 8.869 1.429 1.00 0.47 H new ATOM 212 N PHE A 15 -4.887 3.702 1.780 1.00 0.32 N ATOM 213 CA PHE A 15 -6.331 3.662 1.939 1.00 0.38 C ATOM 214 C PHE A 15 -6.907 5.061 1.775 1.00 0.41 C ATOM 215 O PHE A 15 -6.623 5.953 2.574 1.00 0.57 O ATOM 216 CB PHE A 15 -6.697 3.090 3.315 1.00 0.46 C ATOM 217 CG PHE A 15 -8.175 3.061 3.597 1.00 0.55 C ATOM 218 CD1 PHE A 15 -8.993 2.115 3.001 1.00 0.65 C ATOM 219 CD2 PHE A 15 -8.742 3.972 4.471 1.00 0.62 C ATOM 220 CE1 PHE A 15 -10.347 2.082 3.269 1.00 0.75 C ATOM 221 CE2 PHE A 15 -10.096 3.946 4.742 1.00 0.70 C ATOM 222 CZ PHE A 15 -10.900 2.999 4.140 1.00 0.75 C ATOM 0 H PHE A 15 -4.380 3.969 2.624 1.00 0.32 H new ATOM 0 HA PHE A 15 -6.756 3.014 1.172 1.00 0.38 H new ATOM 0 HB2 PHE A 15 -6.304 2.076 3.391 1.00 0.46 H new ATOM 0 HB3 PHE A 15 -6.203 3.682 4.085 1.00 0.46 H new ATOM 0 HD1 PHE A 15 -8.566 1.395 2.319 1.00 0.65 H new ATOM 0 HD2 PHE A 15 -8.117 4.713 4.947 1.00 0.62 H new ATOM 0 HE1 PHE A 15 -10.973 1.339 2.797 1.00 0.75 H new ATOM 0 HE2 PHE A 15 -10.525 4.665 5.424 1.00 0.70 H new ATOM 0 HZ PHE A 15 -11.959 2.976 4.350 1.00 0.75 H new ATOM 232 N GLY A 16 -7.692 5.260 0.726 1.00 0.50 N ATOM 233 CA GLY A 16 -8.311 6.554 0.511 1.00 0.60 C ATOM 234 C GLY A 16 -8.067 7.105 -0.877 1.00 0.65 C ATOM 235 O GLY A 16 -8.759 8.023 -1.315 1.00 1.07 O ATOM 0 H GLY A 16 -7.911 4.554 0.023 1.00 0.50 H new ATOM 0 HA2 GLY A 16 -9.385 6.469 0.678 1.00 0.60 H new ATOM 0 HA3 GLY A 16 -7.929 7.260 1.248 1.00 0.60 H new ATOM 239 N THR A 17 -7.087 6.550 -1.572 1.00 0.46 N ATOM 240 CA THR A 17 -6.770 6.999 -2.917 1.00 0.47 C ATOM 241 C THR A 17 -6.548 5.814 -3.846 1.00 0.50 C ATOM 242 O THR A 17 -6.249 4.708 -3.397 1.00 0.57 O ATOM 243 CB THR A 17 -5.521 7.913 -2.938 1.00 0.48 C ATOM 244 OG1 THR A 17 -5.248 8.338 -4.280 1.00 0.56 O ATOM 245 CG2 THR A 17 -4.295 7.203 -2.373 1.00 0.47 C ATOM 0 H THR A 17 -6.499 5.790 -1.228 1.00 0.46 H new ATOM 0 HA THR A 17 -7.625 7.577 -3.268 1.00 0.47 H new ATOM 0 HB THR A 17 -5.734 8.778 -2.310 1.00 0.48 H new ATOM 0 HG1 THR A 17 -4.279 8.360 -4.425 1.00 0.56 H new ATOM 0 HG21 THR A 17 -3.438 7.876 -2.404 1.00 0.47 H new ATOM 0 HG22 THR A 17 -4.488 6.909 -1.341 1.00 0.47 H new ATOM 0 HG23 THR A 17 -4.081 6.316 -2.969 1.00 0.47 H new ATOM 253 N LYS A 18 -6.729 6.051 -5.138 1.00 0.58 N ATOM 254 CA LYS A 18 -6.478 5.041 -6.155 1.00 0.69 C ATOM 255 C LYS A 18 -5.212 5.385 -6.924 1.00 0.64 C ATOM 256 O LYS A 18 -4.832 4.688 -7.866 1.00 0.71 O ATOM 257 CB LYS A 18 -7.644 4.968 -7.139 1.00 0.91 C ATOM 258 CG LYS A 18 -8.993 4.714 -6.493 1.00 1.70 C ATOM 259 CD LYS A 18 -10.101 4.773 -7.526 1.00 2.32 C ATOM 260 CE LYS A 18 -11.464 4.541 -6.904 1.00 3.29 C ATOM 261 NZ LYS A 18 -12.542 4.634 -7.916 1.00 3.98 N ATOM 0 H LYS A 18 -7.052 6.945 -5.509 1.00 0.58 H new ATOM 0 HA LYS A 18 -6.364 4.078 -5.657 1.00 0.69 H new ATOM 0 HB2 LYS A 18 -7.692 5.903 -7.697 1.00 0.91 H new ATOM 0 HB3 LYS A 18 -7.445 4.176 -7.861 1.00 0.91 H new ATOM 0 HG2 LYS A 18 -8.992 3.737 -6.009 1.00 1.70 H new ATOM 0 HG3 LYS A 18 -9.175 5.455 -5.715 1.00 1.70 H new ATOM 0 HD2 LYS A 18 -10.087 5.745 -8.019 1.00 2.32 H new ATOM 0 HD3 LYS A 18 -9.920 4.023 -8.296 1.00 2.32 H new ATOM 0 HE2 LYS A 18 -11.488 3.558 -6.433 1.00 3.29 H new ATOM 0 HE3 LYS A 18 -11.637 5.276 -6.117 1.00 3.29 H new ATOM 0 HZ1 LYS A 18 -13.462 4.471 -7.459 1.00 3.98 H new ATOM 0 HZ2 LYS A 18 -12.533 5.580 -8.347 1.00 3.98 H new ATOM 0 HZ3 LYS A 18 -12.389 3.916 -8.653 1.00 3.98 H new ATOM 275 N THR A 19 -4.579 6.483 -6.546 1.00 0.62 N ATOM 276 CA THR A 19 -3.401 6.950 -7.250 1.00 0.69 C ATOM 277 C THR A 19 -2.176 6.934 -6.343 1.00 0.60 C ATOM 278 O THR A 19 -2.152 7.609 -5.313 1.00 0.89 O ATOM 279 CB THR A 19 -3.609 8.379 -7.786 1.00 0.84 C ATOM 280 OG1 THR A 19 -4.870 8.473 -8.467 1.00 1.60 O ATOM 281 CG2 THR A 19 -2.486 8.770 -8.740 1.00 1.50 C ATOM 0 H THR A 19 -4.862 7.065 -5.757 1.00 0.62 H new ATOM 0 HA THR A 19 -3.237 6.271 -8.086 1.00 0.69 H new ATOM 0 HB THR A 19 -3.602 9.063 -6.937 1.00 0.84 H new ATOM 0 HG1 THR A 19 -4.993 9.386 -8.802 1.00 1.60 H new ATOM 0 HG21 THR A 19 -2.655 9.783 -9.105 1.00 1.50 H new ATOM 0 HG22 THR A 19 -1.532 8.728 -8.215 1.00 1.50 H new ATOM 0 HG23 THR A 19 -2.467 8.079 -9.583 1.00 1.50 H new ATOM 289 N CYS A 20 -1.173 6.155 -6.724 1.00 0.60 N ATOM 290 CA CYS A 20 0.095 6.144 -6.011 1.00 0.62 C ATOM 291 C CYS A 20 0.727 7.527 -6.067 1.00 0.52 C ATOM 292 O CYS A 20 0.974 8.055 -7.156 1.00 0.65 O ATOM 293 CB CYS A 20 1.055 5.121 -6.620 1.00 0.87 C ATOM 294 SG CYS A 20 0.472 3.399 -6.535 1.00 0.91 S ATOM 0 H CYS A 20 -1.214 5.523 -7.523 1.00 0.60 H new ATOM 0 HA CYS A 20 -0.097 5.867 -4.975 1.00 0.62 H new ATOM 0 HB2 CYS A 20 1.230 5.381 -7.664 1.00 0.87 H new ATOM 0 HB3 CYS A 20 2.015 5.192 -6.109 1.00 0.87 H new ATOM 299 N PRO A 21 0.967 8.141 -4.899 1.00 0.45 N ATOM 300 CA PRO A 21 1.592 9.461 -4.815 1.00 0.56 C ATOM 301 C PRO A 21 2.910 9.495 -5.583 1.00 0.71 C ATOM 302 O PRO A 21 3.905 8.903 -5.164 1.00 0.82 O ATOM 303 CB PRO A 21 1.823 9.660 -3.313 1.00 0.62 C ATOM 304 CG PRO A 21 0.840 8.754 -2.644 1.00 0.51 C ATOM 305 CD PRO A 21 0.644 7.588 -3.572 1.00 0.49 C ATOM 0 HA PRO A 21 0.977 10.247 -5.254 1.00 0.56 H new ATOM 0 HB2 PRO A 21 2.846 9.406 -3.035 1.00 0.62 H new ATOM 0 HB3 PRO A 21 1.662 10.699 -3.024 1.00 0.62 H new ATOM 0 HG2 PRO A 21 1.214 8.422 -1.675 1.00 0.51 H new ATOM 0 HG3 PRO A 21 -0.103 9.269 -2.462 1.00 0.51 H new ATOM 0 HD2 PRO A 21 1.300 6.756 -3.314 1.00 0.49 H new ATOM 0 HD3 PRO A 21 -0.378 7.212 -3.533 1.00 0.49 H new ATOM 313 N SER A 22 2.904 10.189 -6.717 1.00 0.99 N ATOM 314 CA SER A 22 4.037 10.186 -7.634 1.00 1.26 C ATOM 315 C SER A 22 5.155 11.116 -7.162 1.00 1.32 C ATOM 316 O SER A 22 5.822 11.770 -7.961 1.00 1.83 O ATOM 317 CB SER A 22 3.556 10.588 -9.028 1.00 1.68 C ATOM 318 OG SER A 22 2.403 9.840 -9.394 1.00 2.07 O ATOM 0 H SER A 22 2.120 10.765 -7.024 1.00 0.99 H new ATOM 0 HA SER A 22 4.453 9.179 -7.664 1.00 1.26 H new ATOM 0 HB2 SER A 22 3.326 11.653 -9.046 1.00 1.68 H new ATOM 0 HB3 SER A 22 4.351 10.421 -9.755 1.00 1.68 H new ATOM 0 HG SER A 22 2.107 10.111 -10.288 1.00 2.07 H new ATOM 324 N ASN A 23 5.353 11.164 -5.857 1.00 1.04 N ATOM 325 CA ASN A 23 6.404 11.974 -5.260 1.00 1.20 C ATOM 326 C ASN A 23 7.302 11.090 -4.404 1.00 1.07 C ATOM 327 O ASN A 23 8.096 11.573 -3.598 1.00 1.27 O ATOM 328 CB ASN A 23 5.795 13.109 -4.423 1.00 1.39 C ATOM 329 CG ASN A 23 4.973 12.608 -3.247 1.00 1.32 C ATOM 330 OD1 ASN A 23 4.455 11.493 -3.259 1.00 1.83 O ATOM 331 ND2 ASN A 23 4.819 13.440 -2.229 1.00 1.61 N ATOM 0 H ASN A 23 4.792 10.645 -5.181 1.00 1.04 H new ATOM 0 HA ASN A 23 7.004 12.426 -6.050 1.00 1.20 H new ATOM 0 HB2 ASN A 23 6.596 13.749 -4.052 1.00 1.39 H new ATOM 0 HB3 ASN A 23 5.164 13.726 -5.063 1.00 1.39 H new ATOM 0 HD21 ASN A 23 4.257 13.163 -1.424 1.00 1.61 H new ATOM 0 HD22 ASN A 23 5.262 14.359 -2.250 1.00 1.61 H new ATOM 338 N ARG A 24 7.155 9.784 -4.583 1.00 0.95 N ATOM 339 CA ARG A 24 7.963 8.811 -3.865 1.00 1.02 C ATOM 340 C ARG A 24 8.963 8.140 -4.801 1.00 1.13 C ATOM 341 O ARG A 24 10.154 8.450 -4.793 1.00 1.71 O ATOM 342 CB ARG A 24 7.078 7.736 -3.225 1.00 1.06 C ATOM 343 CG ARG A 24 6.777 7.946 -1.750 1.00 1.42 C ATOM 344 CD ARG A 24 5.948 9.191 -1.493 1.00 1.41 C ATOM 345 NE ARG A 24 5.447 9.221 -0.119 1.00 2.03 N ATOM 346 CZ ARG A 24 5.134 10.332 0.543 1.00 2.71 C ATOM 347 NH1 ARG A 24 5.336 11.522 -0.009 1.00 3.19 N ATOM 348 NH2 ARG A 24 4.635 10.250 1.768 1.00 3.39 N ATOM 0 H ARG A 24 6.477 9.373 -5.225 1.00 0.95 H new ATOM 0 HA ARG A 24 8.504 9.346 -3.084 1.00 1.02 H new ATOM 0 HB2 ARG A 24 6.135 7.691 -3.770 1.00 1.06 H new ATOM 0 HB3 ARG A 24 7.563 6.767 -3.347 1.00 1.06 H new ATOM 0 HG2 ARG A 24 6.247 7.075 -1.364 1.00 1.42 H new ATOM 0 HG3 ARG A 24 7.715 8.019 -1.199 1.00 1.42 H new ATOM 0 HD2 ARG A 24 6.552 10.078 -1.682 1.00 1.41 H new ATOM 0 HD3 ARG A 24 5.110 9.222 -2.189 1.00 1.41 H new ATOM 0 HE ARG A 24 5.330 8.330 0.364 1.00 2.03 H new ATOM 0 HH11 ARG A 24 5.733 11.589 -0.946 1.00 3.19 H new ATOM 0 HH12 ARG A 24 5.094 12.370 0.504 1.00 3.19 H new ATOM 0 HH21 ARG A 24 4.492 9.337 2.200 1.00 3.39 H new ATOM 0 HH22 ARG A 24 4.394 11.100 2.278 1.00 3.39 H new ATOM 362 N GLY A 25 8.449 7.247 -5.635 1.00 0.93 N ATOM 363 CA GLY A 25 9.290 6.442 -6.494 1.00 1.10 C ATOM 364 C GLY A 25 8.724 5.045 -6.682 1.00 0.81 C ATOM 365 O GLY A 25 9.468 4.081 -6.856 1.00 0.78 O ATOM 0 H GLY A 25 7.450 7.065 -5.731 1.00 0.93 H new ATOM 0 HA2 GLY A 25 9.391 6.928 -7.464 1.00 1.10 H new ATOM 0 HA3 GLY A 25 10.290 6.375 -6.066 1.00 1.10 H new ATOM 369 N TYR A 26 7.400 4.940 -6.644 1.00 0.71 N ATOM 370 CA TYR A 26 6.727 3.655 -6.787 1.00 0.50 C ATOM 371 C TYR A 26 6.848 3.144 -8.216 1.00 0.49 C ATOM 372 O TYR A 26 6.930 3.927 -9.163 1.00 0.71 O ATOM 373 CB TYR A 26 5.248 3.779 -6.408 1.00 0.51 C ATOM 374 CG TYR A 26 5.020 4.239 -4.987 1.00 0.93 C ATOM 375 CD1 TYR A 26 5.533 3.518 -3.916 1.00 1.52 C ATOM 376 CD2 TYR A 26 4.279 5.382 -4.714 1.00 1.20 C ATOM 377 CE1 TYR A 26 5.323 3.926 -2.614 1.00 2.35 C ATOM 378 CE2 TYR A 26 4.066 5.799 -3.413 1.00 2.02 C ATOM 379 CZ TYR A 26 4.587 5.065 -2.369 1.00 2.61 C ATOM 380 OH TYR A 26 4.373 5.473 -1.073 1.00 3.45 O ATOM 0 H TYR A 26 6.770 5.732 -6.515 1.00 0.71 H new ATOM 0 HA TYR A 26 7.208 2.944 -6.115 1.00 0.50 H new ATOM 0 HB2 TYR A 26 4.765 4.480 -7.089 1.00 0.51 H new ATOM 0 HB3 TYR A 26 4.764 2.813 -6.550 1.00 0.51 H new ATOM 0 HD1 TYR A 26 6.106 2.622 -4.105 1.00 1.52 H new ATOM 0 HD2 TYR A 26 3.863 5.954 -5.530 1.00 1.20 H new ATOM 0 HE1 TYR A 26 5.733 3.356 -1.793 1.00 2.35 H new ATOM 0 HE2 TYR A 26 3.495 6.694 -3.216 1.00 2.02 H new ATOM 0 HH TYR A 26 5.129 5.196 -0.514 1.00 3.45 H new ATOM 390 N THR A 27 6.869 1.830 -8.364 1.00 0.41 N ATOM 391 CA THR A 27 6.969 1.211 -9.673 1.00 0.53 C ATOM 392 C THR A 27 5.670 0.485 -10.024 1.00 0.45 C ATOM 393 O THR A 27 5.131 0.647 -11.118 1.00 0.67 O ATOM 394 CB THR A 27 8.144 0.218 -9.723 1.00 0.66 C ATOM 395 OG1 THR A 27 9.326 0.849 -9.210 1.00 1.18 O ATOM 396 CG2 THR A 27 8.398 -0.259 -11.148 1.00 1.33 C ATOM 0 H THR A 27 6.818 1.169 -7.589 1.00 0.41 H new ATOM 0 HA THR A 27 7.146 2.002 -10.402 1.00 0.53 H new ATOM 0 HB THR A 27 7.889 -0.648 -9.112 1.00 0.66 H new ATOM 0 HG1 THR A 27 10.074 0.216 -9.240 1.00 1.18 H new ATOM 0 HG21 THR A 27 9.233 -0.959 -11.154 1.00 1.33 H new ATOM 0 HG22 THR A 27 7.506 -0.755 -11.530 1.00 1.33 H new ATOM 0 HG23 THR A 27 8.637 0.596 -11.781 1.00 1.33 H new ATOM 404 N GLY A 28 5.153 -0.287 -9.076 1.00 0.29 N ATOM 405 CA GLY A 28 3.952 -1.057 -9.330 1.00 0.31 C ATOM 406 C GLY A 28 2.910 -0.857 -8.252 1.00 0.29 C ATOM 407 O GLY A 28 3.232 -0.419 -7.145 1.00 0.35 O ATOM 0 H GLY A 28 5.543 -0.393 -8.139 1.00 0.29 H new ATOM 0 HA2 GLY A 28 3.535 -0.769 -10.295 1.00 0.31 H new ATOM 0 HA3 GLY A 28 4.207 -2.115 -9.396 1.00 0.31 H new ATOM 411 N SER A 29 1.664 -1.179 -8.564 1.00 0.31 N ATOM 412 CA SER A 29 0.586 -1.007 -7.612 1.00 0.34 C ATOM 413 C SER A 29 -0.427 -2.144 -7.694 1.00 0.37 C ATOM 414 O SER A 29 -0.815 -2.573 -8.781 1.00 0.52 O ATOM 415 CB SER A 29 -0.099 0.337 -7.848 1.00 0.43 C ATOM 416 OG SER A 29 -0.493 0.491 -9.204 1.00 0.96 O ATOM 0 H SER A 29 1.378 -1.559 -9.466 1.00 0.31 H new ATOM 0 HA SER A 29 1.013 -1.025 -6.609 1.00 0.34 H new ATOM 0 HB2 SER A 29 -0.974 0.419 -7.203 1.00 0.43 H new ATOM 0 HB3 SER A 29 0.578 1.145 -7.571 1.00 0.43 H new ATOM 0 HG SER A 29 -0.930 1.360 -9.321 1.00 0.96 H new ATOM 422 N CYS A 30 -0.841 -2.626 -6.534 1.00 0.34 N ATOM 423 CA CYS A 30 -1.830 -3.688 -6.445 1.00 0.40 C ATOM 424 C CYS A 30 -3.158 -3.123 -5.961 1.00 0.37 C ATOM 425 O CYS A 30 -3.208 -2.421 -4.947 1.00 0.43 O ATOM 426 CB CYS A 30 -1.347 -4.772 -5.476 1.00 0.55 C ATOM 427 SG CYS A 30 0.280 -5.483 -5.892 1.00 1.01 S ATOM 0 H CYS A 30 -0.503 -2.294 -5.631 1.00 0.34 H new ATOM 0 HA CYS A 30 -1.967 -4.126 -7.434 1.00 0.40 H new ATOM 0 HB2 CYS A 30 -1.300 -4.350 -4.472 1.00 0.55 H new ATOM 0 HB3 CYS A 30 -2.085 -5.574 -5.450 1.00 0.55 H new ATOM 432 N GLY A 31 -4.227 -3.410 -6.693 1.00 0.39 N ATOM 433 CA GLY A 31 -5.544 -2.974 -6.280 1.00 0.40 C ATOM 434 C GLY A 31 -6.017 -3.732 -5.058 1.00 0.40 C ATOM 435 O GLY A 31 -6.390 -4.900 -5.152 1.00 0.49 O ATOM 0 H GLY A 31 -4.204 -3.937 -7.566 1.00 0.39 H new ATOM 0 HA2 GLY A 31 -5.524 -1.906 -6.063 1.00 0.40 H new ATOM 0 HA3 GLY A 31 -6.250 -3.120 -7.097 1.00 0.40 H new ATOM 439 N TYR A 32 -6.006 -3.071 -3.914 1.00 0.38 N ATOM 440 CA TYR A 32 -6.301 -3.730 -2.654 1.00 0.42 C ATOM 441 C TYR A 32 -7.692 -3.337 -2.168 1.00 0.42 C ATOM 442 O TYR A 32 -8.337 -2.469 -2.761 1.00 0.41 O ATOM 443 CB TYR A 32 -5.237 -3.366 -1.611 1.00 0.47 C ATOM 444 CG TYR A 32 -5.006 -4.444 -0.571 1.00 0.63 C ATOM 445 CD1 TYR A 32 -4.298 -5.594 -0.897 1.00 1.00 C ATOM 446 CD2 TYR A 32 -5.493 -4.318 0.725 1.00 0.97 C ATOM 447 CE1 TYR A 32 -4.080 -6.585 0.038 1.00 1.29 C ATOM 448 CE2 TYR A 32 -5.277 -5.306 1.667 1.00 1.30 C ATOM 449 CZ TYR A 32 -4.572 -6.439 1.316 1.00 1.34 C ATOM 450 OH TYR A 32 -4.355 -7.428 2.246 1.00 1.75 O ATOM 0 H TYR A 32 -5.796 -2.076 -3.832 1.00 0.38 H new ATOM 0 HA TYR A 32 -6.284 -4.810 -2.803 1.00 0.42 H new ATOM 0 HB2 TYR A 32 -4.297 -3.160 -2.122 1.00 0.47 H new ATOM 0 HB3 TYR A 32 -5.535 -2.446 -1.107 1.00 0.47 H new ATOM 0 HD1 TYR A 32 -3.912 -5.714 -1.898 1.00 1.00 H new ATOM 0 HD2 TYR A 32 -6.049 -3.434 1.000 1.00 0.97 H new ATOM 0 HE1 TYR A 32 -3.526 -7.472 -0.231 1.00 1.29 H new ATOM 0 HE2 TYR A 32 -5.658 -5.192 2.671 1.00 1.30 H new ATOM 0 HH TYR A 32 -4.765 -7.171 3.098 1.00 1.75 H new ATOM 460 N PHE A 33 -8.147 -3.977 -1.097 1.00 0.48 N ATOM 461 CA PHE A 33 -9.471 -3.720 -0.537 1.00 0.54 C ATOM 462 C PHE A 33 -9.674 -2.241 -0.232 1.00 0.56 C ATOM 463 O PHE A 33 -9.161 -1.733 0.764 1.00 1.24 O ATOM 464 CB PHE A 33 -9.683 -4.538 0.738 1.00 0.64 C ATOM 465 CG PHE A 33 -9.804 -6.010 0.492 1.00 1.00 C ATOM 466 CD1 PHE A 33 -11.031 -6.569 0.173 1.00 1.18 C ATOM 467 CD2 PHE A 33 -8.697 -6.835 0.578 1.00 1.38 C ATOM 468 CE1 PHE A 33 -11.151 -7.922 -0.057 1.00 1.63 C ATOM 469 CE2 PHE A 33 -8.811 -8.193 0.350 1.00 1.86 C ATOM 470 CZ PHE A 33 -10.041 -8.736 0.031 1.00 1.96 C ATOM 0 H PHE A 33 -7.613 -4.685 -0.594 1.00 0.48 H new ATOM 0 HA PHE A 33 -10.203 -4.020 -1.287 1.00 0.54 H new ATOM 0 HB2 PHE A 33 -8.850 -4.359 1.417 1.00 0.64 H new ATOM 0 HB3 PHE A 33 -10.585 -4.186 1.240 1.00 0.64 H new ATOM 0 HD1 PHE A 33 -11.904 -5.937 0.104 1.00 1.18 H new ATOM 0 HD2 PHE A 33 -7.734 -6.413 0.826 1.00 1.38 H new ATOM 0 HE1 PHE A 33 -12.113 -8.345 -0.306 1.00 1.63 H new ATOM 0 HE2 PHE A 33 -7.941 -8.829 0.421 1.00 1.86 H new ATOM 0 HZ PHE A 33 -10.133 -9.797 -0.149 1.00 1.96 H new ATOM 480 N LEU A 34 -10.409 -1.570 -1.115 1.00 0.56 N ATOM 481 CA LEU A 34 -10.767 -0.164 -0.958 1.00 0.53 C ATOM 482 C LEU A 34 -9.516 0.716 -0.844 1.00 0.43 C ATOM 483 O LEU A 34 -9.540 1.783 -0.225 1.00 0.49 O ATOM 484 CB LEU A 34 -11.678 0.005 0.268 1.00 0.63 C ATOM 485 CG LEU A 34 -12.549 1.260 0.280 1.00 0.92 C ATOM 486 CD1 LEU A 34 -13.429 1.305 -0.960 1.00 1.75 C ATOM 487 CD2 LEU A 34 -13.405 1.286 1.537 1.00 1.57 C ATOM 0 H LEU A 34 -10.776 -1.992 -1.968 1.00 0.56 H new ATOM 0 HA LEU A 34 -11.310 0.161 -1.845 1.00 0.53 H new ATOM 0 HB2 LEU A 34 -12.329 -0.867 0.337 1.00 0.63 H new ATOM 0 HB3 LEU A 34 -11.055 0.009 1.162 1.00 0.63 H new ATOM 0 HG LEU A 34 -11.902 2.137 0.276 1.00 0.92 H new ATOM 0 HD11 LEU A 34 -14.044 2.205 -0.937 1.00 1.75 H new ATOM 0 HD12 LEU A 34 -12.802 1.317 -1.851 1.00 1.75 H new ATOM 0 HD13 LEU A 34 -14.073 0.426 -0.981 1.00 1.75 H new ATOM 0 HD21 LEU A 34 -14.023 2.184 1.538 1.00 1.57 H new ATOM 0 HD22 LEU A 34 -14.046 0.404 1.559 1.00 1.57 H new ATOM 0 HD23 LEU A 34 -12.761 1.288 2.416 1.00 1.57 H new ATOM 499 N GLY A 35 -8.429 0.262 -1.456 1.00 0.34 N ATOM 500 CA GLY A 35 -7.182 0.996 -1.405 1.00 0.34 C ATOM 501 C GLY A 35 -6.199 0.500 -2.441 1.00 0.28 C ATOM 502 O GLY A 35 -6.538 -0.344 -3.270 1.00 0.33 O ATOM 0 H GLY A 35 -8.391 -0.607 -1.989 1.00 0.34 H new ATOM 0 HA2 GLY A 35 -7.377 2.056 -1.566 1.00 0.34 H new ATOM 0 HA3 GLY A 35 -6.743 0.900 -0.412 1.00 0.34 H new ATOM 506 N ILE A 36 -4.980 1.003 -2.401 1.00 0.24 N ATOM 507 CA ILE A 36 -3.983 0.614 -3.382 1.00 0.23 C ATOM 508 C ILE A 36 -2.630 0.346 -2.726 1.00 0.22 C ATOM 509 O ILE A 36 -2.128 1.153 -1.943 1.00 0.26 O ATOM 510 CB ILE A 36 -3.853 1.687 -4.492 1.00 0.27 C ATOM 511 CG1 ILE A 36 -2.863 1.236 -5.569 1.00 0.29 C ATOM 512 CG2 ILE A 36 -3.435 3.031 -3.910 1.00 0.31 C ATOM 513 CD1 ILE A 36 -2.785 2.186 -6.746 1.00 0.37 C ATOM 0 H ILE A 36 -4.657 1.676 -1.706 1.00 0.24 H new ATOM 0 HA ILE A 36 -4.318 -0.315 -3.842 1.00 0.23 H new ATOM 0 HB ILE A 36 -4.833 1.810 -4.954 1.00 0.27 H new ATOM 0 HG12 ILE A 36 -1.873 1.137 -5.124 1.00 0.29 H new ATOM 0 HG13 ILE A 36 -3.151 0.248 -5.927 1.00 0.29 H new ATOM 0 HG21 ILE A 36 -3.352 3.765 -4.712 1.00 0.31 H new ATOM 0 HG22 ILE A 36 -4.182 3.364 -3.190 1.00 0.31 H new ATOM 0 HG23 ILE A 36 -2.471 2.928 -3.411 1.00 0.31 H new ATOM 0 HD11 ILE A 36 -2.066 1.807 -7.472 1.00 0.37 H new ATOM 0 HD12 ILE A 36 -3.766 2.266 -7.215 1.00 0.37 H new ATOM 0 HD13 ILE A 36 -2.467 3.169 -6.399 1.00 0.37 H new ATOM 525 N CYS A 37 -2.062 -0.811 -3.023 1.00 0.24 N ATOM 526 CA CYS A 37 -0.751 -1.177 -2.511 1.00 0.27 C ATOM 527 C CYS A 37 0.334 -0.762 -3.490 1.00 0.24 C ATOM 528 O CYS A 37 0.539 -1.413 -4.513 1.00 0.33 O ATOM 529 CB CYS A 37 -0.679 -2.686 -2.256 1.00 0.37 C ATOM 530 SG CYS A 37 -1.448 -3.217 -0.694 1.00 1.11 S ATOM 0 H CYS A 37 -2.492 -1.518 -3.620 1.00 0.24 H new ATOM 0 HA CYS A 37 -0.592 -0.654 -1.568 1.00 0.27 H new ATOM 0 HB2 CYS A 37 -1.164 -3.206 -3.082 1.00 0.37 H new ATOM 0 HB3 CYS A 37 0.367 -2.994 -2.256 1.00 0.37 H new ATOM 535 N CYS A 38 1.017 0.324 -3.185 1.00 0.23 N ATOM 536 CA CYS A 38 2.051 0.846 -4.066 1.00 0.25 C ATOM 537 C CYS A 38 3.431 0.391 -3.600 1.00 0.20 C ATOM 538 O CYS A 38 3.803 0.600 -2.444 1.00 0.21 O ATOM 539 CB CYS A 38 1.981 2.374 -4.101 1.00 0.35 C ATOM 540 SG CYS A 38 0.337 3.026 -4.544 1.00 1.14 S ATOM 0 H CYS A 38 0.876 0.865 -2.332 1.00 0.23 H new ATOM 0 HA CYS A 38 1.883 0.459 -5.071 1.00 0.25 H new ATOM 0 HB2 CYS A 38 2.265 2.764 -3.123 1.00 0.35 H new ATOM 0 HB3 CYS A 38 2.714 2.746 -4.817 1.00 0.35 H new ATOM 545 N TYR A 39 4.186 -0.236 -4.491 1.00 0.21 N ATOM 546 CA TYR A 39 5.511 -0.733 -4.149 1.00 0.21 C ATOM 547 C TYR A 39 6.553 -0.253 -5.152 1.00 0.25 C ATOM 548 O TYR A 39 6.223 0.073 -6.298 1.00 0.29 O ATOM 549 CB TYR A 39 5.515 -2.265 -4.070 1.00 0.24 C ATOM 550 CG TYR A 39 5.069 -2.974 -5.333 1.00 0.28 C ATOM 551 CD1 TYR A 39 5.963 -3.232 -6.368 1.00 0.36 C ATOM 552 CD2 TYR A 39 3.762 -3.416 -5.474 1.00 0.33 C ATOM 553 CE1 TYR A 39 5.561 -3.902 -7.508 1.00 0.45 C ATOM 554 CE2 TYR A 39 3.356 -4.092 -6.608 1.00 0.41 C ATOM 555 CZ TYR A 39 4.257 -4.336 -7.621 1.00 0.46 C ATOM 556 OH TYR A 39 3.856 -5.020 -8.747 1.00 0.57 O ATOM 0 H TYR A 39 3.904 -0.412 -5.455 1.00 0.21 H new ATOM 0 HA TYR A 39 5.772 -0.334 -3.169 1.00 0.21 H new ATOM 0 HB2 TYR A 39 6.523 -2.598 -3.821 1.00 0.24 H new ATOM 0 HB3 TYR A 39 4.866 -2.573 -3.250 1.00 0.24 H new ATOM 0 HD1 TYR A 39 6.988 -2.903 -6.279 1.00 0.36 H new ATOM 0 HD2 TYR A 39 3.050 -3.229 -4.684 1.00 0.33 H new ATOM 0 HE1 TYR A 39 6.265 -4.085 -8.307 1.00 0.45 H new ATOM 0 HE2 TYR A 39 2.334 -4.429 -6.700 1.00 0.41 H new ATOM 0 HH TYR A 39 2.908 -5.255 -8.667 1.00 0.57 H new ATOM 566 N PRO A 40 7.831 -0.202 -4.741 1.00 0.28 N ATOM 567 CA PRO A 40 8.262 -0.540 -3.379 1.00 0.27 C ATOM 568 C PRO A 40 8.027 0.605 -2.393 1.00 0.31 C ATOM 569 O PRO A 40 7.811 1.750 -2.794 1.00 0.48 O ATOM 570 CB PRO A 40 9.772 -0.801 -3.530 1.00 0.45 C ATOM 571 CG PRO A 40 10.081 -0.652 -4.990 1.00 0.46 C ATOM 572 CD PRO A 40 8.969 0.166 -5.579 1.00 0.36 C ATOM 0 HA PRO A 40 7.704 -1.387 -2.980 1.00 0.27 H new ATOM 0 HB2 PRO A 40 10.350 -0.093 -2.936 1.00 0.45 H new ATOM 0 HB3 PRO A 40 10.031 -1.799 -3.178 1.00 0.45 H new ATOM 0 HG2 PRO A 40 11.043 -0.160 -5.135 1.00 0.46 H new ATOM 0 HG3 PRO A 40 10.145 -1.626 -5.475 1.00 0.46 H new ATOM 0 HD2 PRO A 40 9.181 1.234 -5.530 1.00 0.36 H new ATOM 0 HD3 PRO A 40 8.797 -0.077 -6.627 1.00 0.36 H new ATOM 580 N VAL A 41 8.044 0.282 -1.100 1.00 0.32 N ATOM 581 CA VAL A 41 7.924 1.292 -0.050 1.00 0.50 C ATOM 582 C VAL A 41 9.137 2.215 -0.060 1.00 0.62 C ATOM 583 O VAL A 41 10.184 1.889 0.505 1.00 0.74 O ATOM 584 CB VAL A 41 7.794 0.652 1.352 1.00 0.68 C ATOM 585 CG1 VAL A 41 7.655 1.716 2.429 1.00 1.31 C ATOM 586 CG2 VAL A 41 6.618 -0.303 1.404 1.00 1.13 C ATOM 0 H VAL A 41 8.140 -0.673 -0.755 1.00 0.32 H new ATOM 0 HA VAL A 41 7.018 1.862 -0.257 1.00 0.50 H new ATOM 0 HB VAL A 41 8.707 0.088 1.543 1.00 0.68 H new ATOM 0 HG11 VAL A 41 7.565 1.237 3.404 1.00 1.31 H new ATOM 0 HG12 VAL A 41 8.535 2.360 2.420 1.00 1.31 H new ATOM 0 HG13 VAL A 41 6.765 2.315 2.236 1.00 1.31 H new ATOM 0 HG21 VAL A 41 6.548 -0.740 2.400 1.00 1.13 H new ATOM 0 HG22 VAL A 41 5.699 0.239 1.180 1.00 1.13 H new ATOM 0 HG23 VAL A 41 6.760 -1.096 0.669 1.00 1.13 H new ATOM 596 N ASP A 42 9.002 3.350 -0.720 1.00 0.94 N ATOM 597 CA ASP A 42 10.090 4.306 -0.810 1.00 1.29 C ATOM 598 C ASP A 42 9.894 5.422 0.209 1.00 1.78 C ATOM 599 O ASP A 42 10.548 5.380 1.270 1.00 2.52 O ATOM 600 CB ASP A 42 10.185 4.886 -2.222 1.00 2.07 C ATOM 601 CG ASP A 42 11.518 5.554 -2.472 1.00 2.59 C ATOM 602 OD1 ASP A 42 11.665 6.750 -2.152 1.00 2.92 O ATOM 603 OD2 ASP A 42 12.434 4.883 -2.992 1.00 3.08 O ATOM 604 OXT ASP A 42 9.057 6.315 -0.034 1.00 2.26 O ATOM 0 H ASP A 42 8.149 3.633 -1.202 1.00 0.94 H new ATOM 0 HA ASP A 42 11.024 3.788 -0.590 1.00 1.29 H new ATOM 0 HB2 ASP A 42 10.036 4.090 -2.952 1.00 2.07 H new ATOM 0 HB3 ASP A 42 9.383 5.609 -2.371 1.00 2.07 H new TER 609 ASP A 42