USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 351 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 22 HIS : no HD1:sc= -2.53! X(o=-2.5!,f=-2.6) USER MOD Set 1.2: A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -55:sc= 0.193 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 157:sc= -0.0815 (180deg=-0.548) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -0.41 X(o=-0.41,f=-0.43) USER MOD Single : A 13 ASN : amide:sc=-0.00376 X(o=-0.0038,f=-0.0038) USER MOD Single : A 17 GLN : amide:sc= -0.176 K(o=-0.18,f=-1.5!) USER MOD Single : A 18 ASN : amide:sc= -0.14 K(o=-0.14,f=-0.7) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= -0.169 USER MOD Single : A 30 HIS : no HE2:sc= -8.94! C(o=-8.9!,f=-9.9!) USER MOD Single : A 35 THR OG1 : rot 40:sc= 0.192 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= -0.134 X(o=-0.13,f=-0.046) USER MOD Single : A 50 LYS NZ :NH3+ -162:sc= -0.0325 (180deg=-0.302) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 28.913 3.798 16.806 1.00 0.00 N ATOM 2 CA GLY A 1 30.028 4.564 16.282 1.00 0.00 C ATOM 3 C GLY A 1 29.592 5.883 15.676 1.00 0.00 C ATOM 4 O GLY A 1 30.100 6.942 16.044 1.00 0.00 O ATOM 0 H1 GLY A 1 29.264 2.906 17.209 1.00 0.00 H new ATOM 0 H2 GLY A 1 28.432 4.347 17.547 1.00 0.00 H new ATOM 0 H3 GLY A 1 28.243 3.591 16.038 1.00 0.00 H new ATOM 0 HA2 GLY A 1 30.742 4.754 17.083 1.00 0.00 H new ATOM 0 HA3 GLY A 1 30.546 3.974 15.526 1.00 0.00 H new ATOM 8 N SER A 2 28.647 5.820 14.742 1.00 0.00 N ATOM 9 CA SER A 2 28.146 7.018 14.079 1.00 0.00 C ATOM 10 C SER A 2 26.735 7.351 14.553 1.00 0.00 C ATOM 11 O SER A 2 25.924 6.459 14.800 1.00 0.00 O ATOM 12 CB SER A 2 28.155 6.829 12.561 1.00 0.00 C ATOM 13 OG SER A 2 29.436 7.104 12.021 1.00 0.00 O ATOM 0 H SER A 2 28.213 4.952 14.428 1.00 0.00 H new ATOM 0 HA SER A 2 28.803 7.848 14.338 1.00 0.00 H new ATOM 0 HB2 SER A 2 27.866 5.807 12.317 1.00 0.00 H new ATOM 0 HB3 SER A 2 27.416 7.487 12.105 1.00 0.00 H new ATOM 0 HG SER A 2 29.416 6.974 11.050 1.00 0.00 H new ATOM 19 N SER A 3 26.449 8.643 14.679 1.00 0.00 N ATOM 20 CA SER A 3 25.137 9.096 15.127 1.00 0.00 C ATOM 21 C SER A 3 24.090 8.891 14.036 1.00 0.00 C ATOM 22 O SER A 3 24.370 9.063 12.851 1.00 0.00 O ATOM 23 CB SER A 3 25.192 10.572 15.526 1.00 0.00 C ATOM 24 OG SER A 3 24.211 10.873 16.503 1.00 0.00 O ATOM 0 H SER A 3 27.108 9.395 14.477 1.00 0.00 H new ATOM 0 HA SER A 3 24.852 8.503 15.996 1.00 0.00 H new ATOM 0 HB2 SER A 3 26.182 10.810 15.915 1.00 0.00 H new ATOM 0 HB3 SER A 3 25.037 11.196 14.646 1.00 0.00 H new ATOM 0 HG SER A 3 24.268 11.822 16.742 1.00 0.00 H new ATOM 30 N GLY A 4 22.881 8.523 14.447 1.00 0.00 N ATOM 31 CA GLY A 4 21.809 8.300 13.494 1.00 0.00 C ATOM 32 C GLY A 4 21.288 6.877 13.530 1.00 0.00 C ATOM 33 O GLY A 4 21.369 6.204 14.558 1.00 0.00 O ATOM 0 H GLY A 4 22.624 8.375 15.423 1.00 0.00 H new ATOM 0 HA2 GLY A 4 20.991 8.989 13.705 1.00 0.00 H new ATOM 0 HA3 GLY A 4 22.167 8.527 12.490 1.00 0.00 H new ATOM 37 N SER A 5 20.751 6.417 12.404 1.00 0.00 N ATOM 38 CA SER A 5 20.209 5.066 12.312 1.00 0.00 C ATOM 39 C SER A 5 19.511 4.671 13.610 1.00 0.00 C ATOM 40 O SER A 5 19.664 3.549 14.093 1.00 0.00 O ATOM 41 CB SER A 5 21.324 4.067 11.995 1.00 0.00 C ATOM 42 OG SER A 5 20.790 2.817 11.596 1.00 0.00 O ATOM 0 H SER A 5 20.680 6.960 11.543 1.00 0.00 H new ATOM 0 HA SER A 5 19.476 5.049 11.506 1.00 0.00 H new ATOM 0 HB2 SER A 5 21.958 4.465 11.203 1.00 0.00 H new ATOM 0 HB3 SER A 5 21.956 3.932 12.873 1.00 0.00 H new ATOM 0 HG SER A 5 20.172 2.491 12.283 1.00 0.00 H new ATOM 48 N SER A 6 18.744 5.602 14.169 1.00 0.00 N ATOM 49 CA SER A 6 18.025 5.353 15.413 1.00 0.00 C ATOM 50 C SER A 6 16.578 4.960 15.134 1.00 0.00 C ATOM 51 O SER A 6 15.802 5.746 14.593 1.00 0.00 O ATOM 52 CB SER A 6 18.065 6.595 16.306 1.00 0.00 C ATOM 53 OG SER A 6 17.480 6.332 17.570 1.00 0.00 O ATOM 0 H SER A 6 18.605 6.535 13.780 1.00 0.00 H new ATOM 0 HA SER A 6 18.515 4.527 15.929 1.00 0.00 H new ATOM 0 HB2 SER A 6 19.097 6.918 16.439 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.535 7.414 15.820 1.00 0.00 H new ATOM 0 HG SER A 6 17.519 7.140 18.123 1.00 0.00 H new ATOM 59 N GLY A 7 16.222 3.734 15.508 1.00 0.00 N ATOM 60 CA GLY A 7 14.869 3.256 15.291 1.00 0.00 C ATOM 61 C GLY A 7 14.733 2.467 14.004 1.00 0.00 C ATOM 62 O GLY A 7 15.641 1.729 13.620 1.00 0.00 O ATOM 0 H GLY A 7 16.846 3.064 15.957 1.00 0.00 H new ATOM 0 HA2 GLY A 7 14.569 2.630 16.131 1.00 0.00 H new ATOM 0 HA3 GLY A 7 14.186 4.105 15.267 1.00 0.00 H new ATOM 66 N LYS A 8 13.595 2.619 13.336 1.00 0.00 N ATOM 67 CA LYS A 8 13.341 1.914 12.084 1.00 0.00 C ATOM 68 C LYS A 8 12.782 2.863 11.029 1.00 0.00 C ATOM 69 O LYS A 8 12.260 3.931 11.353 1.00 0.00 O ATOM 70 CB LYS A 8 12.366 0.758 12.315 1.00 0.00 C ATOM 71 CG LYS A 8 12.995 -0.440 13.004 1.00 0.00 C ATOM 72 CD LYS A 8 12.097 -1.664 12.925 1.00 0.00 C ATOM 73 CE LYS A 8 12.536 -2.741 13.905 1.00 0.00 C ATOM 74 NZ LYS A 8 12.434 -2.280 15.318 1.00 0.00 N ATOM 0 H LYS A 8 12.833 3.225 13.640 1.00 0.00 H new ATOM 0 HA LYS A 8 14.288 1.515 11.722 1.00 0.00 H new ATOM 0 HB2 LYS A 8 11.529 1.114 12.916 1.00 0.00 H new ATOM 0 HB3 LYS A 8 11.957 0.441 11.355 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.957 -0.663 12.542 1.00 0.00 H new ATOM 0 HG3 LYS A 8 13.191 -0.198 14.049 1.00 0.00 H new ATOM 0 HD2 LYS A 8 11.067 -1.376 13.137 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.114 -2.064 11.911 1.00 0.00 H new ATOM 0 HE2 LYS A 8 11.920 -3.630 13.768 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.565 -3.030 13.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 12.356 -3.104 15.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.283 -1.733 15.567 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 11.592 -1.680 15.427 1.00 0.00 H new ATOM 88 N LYS A 9 12.892 2.467 9.766 1.00 0.00 N ATOM 89 CA LYS A 9 12.394 3.280 8.663 1.00 0.00 C ATOM 90 C LYS A 9 11.753 2.407 7.589 1.00 0.00 C ATOM 91 O LYS A 9 12.311 1.386 7.191 1.00 0.00 O ATOM 92 CB LYS A 9 13.533 4.102 8.053 1.00 0.00 C ATOM 93 CG LYS A 9 14.068 5.180 8.979 1.00 0.00 C ATOM 94 CD LYS A 9 15.148 4.639 9.901 1.00 0.00 C ATOM 95 CE LYS A 9 16.486 4.528 9.186 1.00 0.00 C ATOM 96 NZ LYS A 9 17.191 5.838 9.124 1.00 0.00 N ATOM 0 H LYS A 9 13.322 1.587 9.480 1.00 0.00 H new ATOM 0 HA LYS A 9 11.636 3.956 9.057 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.348 3.432 7.780 1.00 0.00 H new ATOM 0 HB3 LYS A 9 13.181 4.567 7.132 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.472 6.001 8.387 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.251 5.588 9.574 1.00 0.00 H new ATOM 0 HD2 LYS A 9 15.250 5.293 10.767 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.852 3.659 10.275 1.00 0.00 H new ATOM 0 HE2 LYS A 9 17.114 3.801 9.701 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.328 4.152 8.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 18.098 5.721 8.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 16.603 6.525 8.610 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 17.365 6.185 10.089 1.00 0.00 H new ATOM 110 N ASN A 10 10.577 2.817 7.124 1.00 0.00 N ATOM 111 CA ASN A 10 9.860 2.072 6.096 1.00 0.00 C ATOM 112 C ASN A 10 9.129 3.018 5.148 1.00 0.00 C ATOM 113 O ASN A 10 8.638 4.076 5.543 1.00 0.00 O ATOM 114 CB ASN A 10 8.863 1.105 6.738 1.00 0.00 C ATOM 115 CG ASN A 10 9.502 0.244 7.811 1.00 0.00 C ATOM 116 OD1 ASN A 10 9.504 0.600 8.989 1.00 0.00 O ATOM 117 ND2 ASN A 10 10.050 -0.896 7.405 1.00 0.00 N ATOM 0 H ASN A 10 10.101 3.661 7.443 1.00 0.00 H new ATOM 0 HA ASN A 10 10.590 1.502 5.521 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.040 1.672 7.173 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.436 0.463 5.967 1.00 0.00 H new ATOM 0 HD21 ASN A 10 10.496 -1.517 8.081 1.00 0.00 H new ATOM 0 HD22 ASN A 10 10.025 -1.151 6.418 1.00 0.00 H new ATOM 124 N PRO A 11 9.053 2.630 3.866 1.00 0.00 N ATOM 125 CA PRO A 11 8.383 3.428 2.836 1.00 0.00 C ATOM 126 C PRO A 11 6.869 3.458 3.019 1.00 0.00 C ATOM 127 O PRO A 11 6.186 4.331 2.482 1.00 0.00 O ATOM 128 CB PRO A 11 8.750 2.710 1.535 1.00 0.00 C ATOM 129 CG PRO A 11 9.025 1.304 1.944 1.00 0.00 C ATOM 130 CD PRO A 11 9.615 1.381 3.325 1.00 0.00 C ATOM 0 HA PRO A 11 8.693 4.472 2.864 1.00 0.00 H new ATOM 0 HB2 PRO A 11 7.936 2.760 0.812 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.623 3.164 1.065 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.110 0.712 1.943 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.716 0.824 1.251 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.335 0.519 3.930 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.704 1.410 3.296 1.00 0.00 H new ATOM 138 N CYS A 12 6.351 2.500 3.779 1.00 0.00 N ATOM 139 CA CYS A 12 4.918 2.416 4.033 1.00 0.00 C ATOM 140 C CYS A 12 4.458 3.556 4.937 1.00 0.00 C ATOM 141 O CYS A 12 3.284 3.925 4.938 1.00 0.00 O ATOM 142 CB CYS A 12 4.570 1.071 4.674 1.00 0.00 C ATOM 143 SG CYS A 12 4.341 -0.285 3.479 1.00 0.00 S ATOM 0 H CYS A 12 6.903 1.770 4.230 1.00 0.00 H new ATOM 0 HA CYS A 12 4.400 2.501 3.078 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.362 0.797 5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.657 1.184 5.258 1.00 0.00 H new ATOM 148 N ASN A 13 5.391 4.109 5.705 1.00 0.00 N ATOM 149 CA ASN A 13 5.082 5.207 6.613 1.00 0.00 C ATOM 150 C ASN A 13 6.074 6.353 6.439 1.00 0.00 C ATOM 151 O ASN A 13 5.939 7.404 7.064 1.00 0.00 O ATOM 152 CB ASN A 13 5.100 4.717 8.063 1.00 0.00 C ATOM 153 CG ASN A 13 4.247 3.480 8.266 1.00 0.00 C ATOM 154 OD1 ASN A 13 3.070 3.458 7.903 1.00 0.00 O ATOM 155 ND2 ASN A 13 4.837 2.444 8.849 1.00 0.00 N ATOM 0 H ASN A 13 6.367 3.815 5.717 1.00 0.00 H new ATOM 0 HA ASN A 13 4.084 5.575 6.373 1.00 0.00 H new ATOM 0 HB2 ASN A 13 6.127 4.499 8.357 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.743 5.513 8.717 1.00 0.00 H new ATOM 0 HD21 ASN A 13 4.313 1.584 9.013 1.00 0.00 H new ATOM 0 HD22 ASN A 13 5.815 2.507 9.133 1.00 0.00 H new ATOM 162 N ALA A 14 7.070 6.141 5.585 1.00 0.00 N ATOM 163 CA ALA A 14 8.083 7.157 5.327 1.00 0.00 C ATOM 164 C ALA A 14 7.648 8.093 4.204 1.00 0.00 C ATOM 165 O ALA A 14 7.638 9.312 4.369 1.00 0.00 O ATOM 166 CB ALA A 14 9.413 6.501 4.984 1.00 0.00 C ATOM 0 H ALA A 14 7.197 5.275 5.060 1.00 0.00 H new ATOM 0 HA ALA A 14 8.206 7.751 6.233 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.160 7.271 4.794 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.738 5.879 5.818 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.295 5.882 4.094 1.00 0.00 H new ATOM 172 N GLU A 15 7.291 7.514 3.062 1.00 0.00 N ATOM 173 CA GLU A 15 6.857 8.298 1.912 1.00 0.00 C ATOM 174 C GLU A 15 5.439 7.916 1.497 1.00 0.00 C ATOM 175 O GLU A 15 4.611 8.780 1.207 1.00 0.00 O ATOM 176 CB GLU A 15 7.815 8.094 0.737 1.00 0.00 C ATOM 177 CG GLU A 15 7.420 6.949 -0.180 1.00 0.00 C ATOM 178 CD GLU A 15 8.301 6.857 -1.412 1.00 0.00 C ATOM 179 OE1 GLU A 15 9.363 6.205 -1.334 1.00 0.00 O ATOM 180 OE2 GLU A 15 7.926 7.437 -2.453 1.00 0.00 O ATOM 0 H GLU A 15 7.294 6.506 2.909 1.00 0.00 H new ATOM 0 HA GLU A 15 6.863 9.350 2.199 1.00 0.00 H new ATOM 0 HB2 GLU A 15 7.863 9.014 0.155 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.817 7.909 1.124 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.475 6.011 0.372 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.382 7.077 -0.489 1.00 0.00 H new ATOM 187 N PHE A 16 5.166 6.616 1.471 1.00 0.00 N ATOM 188 CA PHE A 16 3.849 6.119 1.090 1.00 0.00 C ATOM 189 C PHE A 16 2.906 6.102 2.290 1.00 0.00 C ATOM 190 O PHE A 16 1.886 5.414 2.281 1.00 0.00 O ATOM 191 CB PHE A 16 3.963 4.713 0.498 1.00 0.00 C ATOM 192 CG PHE A 16 4.818 4.650 -0.736 1.00 0.00 C ATOM 193 CD1 PHE A 16 4.269 4.875 -1.988 1.00 0.00 C ATOM 194 CD2 PHE A 16 6.171 4.364 -0.643 1.00 0.00 C ATOM 195 CE1 PHE A 16 5.053 4.818 -3.124 1.00 0.00 C ATOM 196 CE2 PHE A 16 6.960 4.306 -1.776 1.00 0.00 C ATOM 197 CZ PHE A 16 6.400 4.532 -3.018 1.00 0.00 C ATOM 0 H PHE A 16 5.839 5.888 1.709 1.00 0.00 H new ATOM 0 HA PHE A 16 3.439 6.791 0.337 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.376 4.043 1.251 1.00 0.00 H new ATOM 0 HB3 PHE A 16 2.965 4.346 0.258 1.00 0.00 H new ATOM 0 HD1 PHE A 16 3.216 5.098 -2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 16 6.614 4.184 0.326 1.00 0.00 H new ATOM 0 HE1 PHE A 16 4.613 4.997 -4.094 1.00 0.00 H new ATOM 0 HE2 PHE A 16 8.013 4.084 -1.690 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.014 4.485 -3.905 1.00 0.00 H new ATOM 207 N GLN A 17 3.256 6.865 3.321 1.00 0.00 N ATOM 208 CA GLN A 17 2.443 6.936 4.529 1.00 0.00 C ATOM 209 C GLN A 17 0.986 7.231 4.187 1.00 0.00 C ATOM 210 O GLN A 17 0.071 6.705 4.819 1.00 0.00 O ATOM 211 CB GLN A 17 2.985 8.012 5.471 1.00 0.00 C ATOM 212 CG GLN A 17 3.502 9.247 4.752 1.00 0.00 C ATOM 213 CD GLN A 17 3.397 10.502 5.597 1.00 0.00 C ATOM 214 OE1 GLN A 17 2.479 10.645 6.405 1.00 0.00 O ATOM 215 NE2 GLN A 17 4.340 11.419 5.415 1.00 0.00 N ATOM 0 H GLN A 17 4.097 7.442 3.344 1.00 0.00 H new ATOM 0 HA GLN A 17 2.492 5.968 5.028 1.00 0.00 H new ATOM 0 HB2 GLN A 17 2.196 8.308 6.163 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.791 7.587 6.070 1.00 0.00 H new ATOM 0 HG2 GLN A 17 4.543 9.089 4.470 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.940 9.387 3.829 1.00 0.00 H new ATOM 0 HE21 GLN A 17 5.083 11.259 4.734 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.322 12.284 5.956 1.00 0.00 H new ATOM 224 N ASN A 18 0.778 8.077 3.182 1.00 0.00 N ATOM 225 CA ASN A 18 -0.568 8.442 2.757 1.00 0.00 C ATOM 226 C ASN A 18 -1.129 7.411 1.782 1.00 0.00 C ATOM 227 O ASN A 18 -2.339 7.191 1.723 1.00 0.00 O ATOM 228 CB ASN A 18 -0.561 9.826 2.105 1.00 0.00 C ATOM 229 CG ASN A 18 -0.070 9.787 0.670 1.00 0.00 C ATOM 230 OD1 ASN A 18 1.107 9.536 0.412 1.00 0.00 O ATOM 231 ND2 ASN A 18 -0.973 10.036 -0.271 1.00 0.00 N ATOM 0 H ASN A 18 1.524 8.522 2.648 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.207 8.466 3.640 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.568 10.242 2.130 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.074 10.495 2.685 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.702 10.024 -1.254 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.938 10.239 -0.011 1.00 0.00 H new ATOM 238 N PHE A 19 -0.242 6.782 1.019 1.00 0.00 N ATOM 239 CA PHE A 19 -0.648 5.774 0.047 1.00 0.00 C ATOM 240 C PHE A 19 -1.692 4.834 0.642 1.00 0.00 C ATOM 241 O PHE A 19 -2.847 4.819 0.214 1.00 0.00 O ATOM 242 CB PHE A 19 0.566 4.973 -0.426 1.00 0.00 C ATOM 243 CG PHE A 19 0.345 4.264 -1.732 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.219 4.928 -2.809 1.00 0.00 C ATOM 245 CD2 PHE A 19 0.701 2.933 -1.882 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.424 4.279 -4.012 1.00 0.00 C ATOM 247 CE2 PHE A 19 0.500 2.279 -3.083 1.00 0.00 C ATOM 248 CZ PHE A 19 -0.065 2.952 -4.149 1.00 0.00 C ATOM 0 H PHE A 19 0.763 6.952 1.055 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.091 6.286 -0.807 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.418 5.645 -0.526 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.827 4.239 0.337 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.502 5.965 -2.707 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.140 2.401 -1.051 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -0.864 4.809 -4.844 1.00 0.00 H new ATOM 0 HE2 PHE A 19 0.784 1.242 -3.188 1.00 0.00 H new ATOM 0 HZ PHE A 19 -0.226 2.442 -5.087 1.00 0.00 H new ATOM 258 N CYS A 20 -1.277 4.049 1.630 1.00 0.00 N ATOM 259 CA CYS A 20 -2.174 3.104 2.285 1.00 0.00 C ATOM 260 C CYS A 20 -3.167 3.831 3.187 1.00 0.00 C ATOM 261 O CYS A 20 -2.979 3.904 4.402 1.00 0.00 O ATOM 262 CB CYS A 20 -1.372 2.090 3.103 1.00 0.00 C ATOM 263 SG CYS A 20 0.224 1.627 2.356 1.00 0.00 S ATOM 0 H CYS A 20 -0.325 4.048 1.995 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.732 2.576 1.512 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.190 2.502 4.096 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.973 1.190 3.237 1.00 0.00 H new ATOM 268 N ILE A 21 -4.222 4.368 2.584 1.00 0.00 N ATOM 269 CA ILE A 21 -5.244 5.088 3.333 1.00 0.00 C ATOM 270 C ILE A 21 -5.905 4.186 4.370 1.00 0.00 C ATOM 271 O ILE A 21 -5.832 4.445 5.571 1.00 0.00 O ATOM 272 CB ILE A 21 -6.329 5.658 2.400 1.00 0.00 C ATOM 273 CG1 ILE A 21 -5.702 6.596 1.366 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.393 6.387 3.207 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.586 6.848 0.165 1.00 0.00 C ATOM 0 H ILE A 21 -4.391 4.318 1.579 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.741 5.912 3.839 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.804 4.831 1.872 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -5.472 7.548 1.844 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -4.756 6.172 1.028 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.152 6.784 2.533 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -7.857 5.693 3.908 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.933 7.207 3.759 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.078 7.521 -0.526 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.796 5.903 -0.337 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.522 7.301 0.491 1.00 0.00 H new ATOM 287 N HIS A 22 -6.548 3.123 3.897 1.00 0.00 N ATOM 288 CA HIS A 22 -7.220 2.179 4.784 1.00 0.00 C ATOM 289 C HIS A 22 -6.826 0.744 4.448 1.00 0.00 C ATOM 290 O HIS A 22 -7.444 0.103 3.599 1.00 0.00 O ATOM 291 CB HIS A 22 -8.737 2.341 4.681 1.00 0.00 C ATOM 292 CG HIS A 22 -9.210 3.737 4.951 1.00 0.00 C ATOM 293 ND1 HIS A 22 -8.880 4.435 6.093 1.00 0.00 N ATOM 294 CD2 HIS A 22 -9.990 4.565 4.217 1.00 0.00 C ATOM 295 CE1 HIS A 22 -9.439 5.632 6.051 1.00 0.00 C ATOM 296 NE2 HIS A 22 -10.117 5.736 4.923 1.00 0.00 N ATOM 0 H HIS A 22 -6.618 2.894 2.906 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.908 2.393 5.806 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.059 2.044 3.683 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.215 1.661 5.386 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -10.430 4.346 3.256 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -9.355 6.395 6.810 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -10.649 6.553 4.624 1.00 0.00 H new ATOM 305 N GLY A 23 -5.793 0.246 5.121 1.00 0.00 N ATOM 306 CA GLY A 23 -5.334 -1.110 4.879 1.00 0.00 C ATOM 307 C GLY A 23 -3.973 -1.378 5.489 1.00 0.00 C ATOM 308 O GLY A 23 -3.256 -0.448 5.855 1.00 0.00 O ATOM 0 H GLY A 23 -5.266 0.757 5.829 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.058 -1.814 5.289 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.289 -1.289 3.805 1.00 0.00 H new ATOM 312 N GLU A 24 -3.617 -2.654 5.599 1.00 0.00 N ATOM 313 CA GLU A 24 -2.333 -3.042 6.171 1.00 0.00 C ATOM 314 C GLU A 24 -1.229 -2.987 5.119 1.00 0.00 C ATOM 315 O GLU A 24 -1.332 -3.610 4.061 1.00 0.00 O ATOM 316 CB GLU A 24 -2.417 -4.450 6.764 1.00 0.00 C ATOM 317 CG GLU A 24 -1.283 -4.777 7.721 1.00 0.00 C ATOM 318 CD GLU A 24 -0.041 -5.272 7.005 1.00 0.00 C ATOM 319 OE1 GLU A 24 -0.174 -5.789 5.876 1.00 0.00 O ATOM 320 OE2 GLU A 24 1.063 -5.144 7.574 1.00 0.00 O ATOM 0 H GLU A 24 -4.199 -3.436 5.300 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.091 -2.335 6.965 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.366 -4.558 7.289 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.417 -5.177 5.952 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.034 -3.888 8.301 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.617 -5.536 8.429 1.00 0.00 H new ATOM 327 N CYS A 25 -0.173 -2.236 5.415 1.00 0.00 N ATOM 328 CA CYS A 25 0.950 -2.098 4.496 1.00 0.00 C ATOM 329 C CYS A 25 2.094 -3.027 4.891 1.00 0.00 C ATOM 330 O CYS A 25 2.459 -3.118 6.064 1.00 0.00 O ATOM 331 CB CYS A 25 1.440 -0.649 4.472 1.00 0.00 C ATOM 332 SG CYS A 25 2.400 -0.213 2.986 1.00 0.00 S ATOM 0 H CYS A 25 -0.072 -1.713 6.285 1.00 0.00 H new ATOM 0 HA CYS A 25 0.608 -2.376 3.499 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.579 0.016 4.543 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.055 -0.470 5.354 1.00 0.00 H new ATOM 337 N LYS A 26 2.656 -3.716 3.904 1.00 0.00 N ATOM 338 CA LYS A 26 3.760 -4.638 4.146 1.00 0.00 C ATOM 339 C LYS A 26 4.871 -4.438 3.120 1.00 0.00 C ATOM 340 O LYS A 26 4.767 -4.895 1.981 1.00 0.00 O ATOM 341 CB LYS A 26 3.263 -6.084 4.099 1.00 0.00 C ATOM 342 CG LYS A 26 4.326 -7.105 4.468 1.00 0.00 C ATOM 343 CD LYS A 26 4.335 -7.385 5.961 1.00 0.00 C ATOM 344 CE LYS A 26 5.401 -8.407 6.330 1.00 0.00 C ATOM 345 NZ LYS A 26 5.479 -8.620 7.802 1.00 0.00 N ATOM 0 H LYS A 26 2.365 -3.654 2.928 1.00 0.00 H new ATOM 0 HA LYS A 26 4.163 -4.430 5.137 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.417 -6.191 4.778 1.00 0.00 H new ATOM 0 HB3 LYS A 26 2.896 -6.301 3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.146 -8.032 3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.305 -6.740 4.159 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.514 -6.458 6.505 1.00 0.00 H new ATOM 0 HD3 LYS A 26 3.356 -7.751 6.270 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.182 -9.354 5.837 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.370 -8.071 5.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.216 -9.323 8.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.713 -7.722 8.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.562 -8.965 8.152 1.00 0.00 H new ATOM 359 N TYR A 27 5.933 -3.754 3.531 1.00 0.00 N ATOM 360 CA TYR A 27 7.063 -3.493 2.647 1.00 0.00 C ATOM 361 C TYR A 27 8.009 -4.689 2.603 1.00 0.00 C ATOM 362 O TYR A 27 8.501 -5.142 3.637 1.00 0.00 O ATOM 363 CB TYR A 27 7.820 -2.246 3.107 1.00 0.00 C ATOM 364 CG TYR A 27 9.181 -2.094 2.467 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.323 -1.487 1.225 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.326 -2.556 3.105 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.565 -1.346 0.637 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.572 -2.419 2.524 1.00 0.00 C ATOM 369 CZ TYR A 27 11.686 -1.814 1.290 1.00 0.00 C ATOM 370 OH TYR A 27 12.925 -1.674 0.707 1.00 0.00 O ATOM 0 H TYR A 27 6.035 -3.370 4.471 1.00 0.00 H new ATOM 0 HA TYR A 27 6.674 -3.324 1.643 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.221 -1.364 2.881 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.939 -2.282 4.190 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.447 -1.119 0.711 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.240 -3.030 4.072 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.658 -0.872 -0.329 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.452 -2.784 3.033 1.00 0.00 H new ATOM 0 HH TYR A 27 13.609 -2.055 1.297 1.00 0.00 H new ATOM 380 N ILE A 28 8.258 -5.194 1.400 1.00 0.00 N ATOM 381 CA ILE A 28 9.146 -6.337 1.221 1.00 0.00 C ATOM 382 C ILE A 28 10.595 -5.888 1.072 1.00 0.00 C ATOM 383 O ILE A 28 10.896 -4.974 0.305 1.00 0.00 O ATOM 384 CB ILE A 28 8.749 -7.170 -0.012 1.00 0.00 C ATOM 385 CG1 ILE A 28 7.238 -7.413 -0.025 1.00 0.00 C ATOM 386 CG2 ILE A 28 9.503 -8.491 -0.023 1.00 0.00 C ATOM 387 CD1 ILE A 28 6.450 -6.280 -0.645 1.00 0.00 C ATOM 0 H ILE A 28 7.858 -4.831 0.535 1.00 0.00 H new ATOM 0 HA ILE A 28 9.049 -6.955 2.113 1.00 0.00 H new ATOM 0 HB ILE A 28 9.017 -6.613 -0.910 1.00 0.00 H new ATOM 0 HG12 ILE A 28 7.030 -8.332 -0.573 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.894 -7.567 0.998 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.212 -9.069 -0.900 1.00 0.00 H new ATOM 0 HG22 ILE A 28 10.575 -8.298 -0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 28 9.263 -9.055 0.879 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.387 -6.520 -0.621 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.628 -5.363 -0.083 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.767 -6.140 -1.679 1.00 0.00 H new ATOM 399 N GLU A 29 11.490 -6.539 1.810 1.00 0.00 N ATOM 400 CA GLU A 29 12.909 -6.207 1.758 1.00 0.00 C ATOM 401 C GLU A 29 13.607 -6.975 0.640 1.00 0.00 C ATOM 402 O GLU A 29 14.204 -6.380 -0.258 1.00 0.00 O ATOM 403 CB GLU A 29 13.577 -6.517 3.099 1.00 0.00 C ATOM 404 CG GLU A 29 13.520 -5.365 4.088 1.00 0.00 C ATOM 405 CD GLU A 29 13.607 -5.829 5.529 1.00 0.00 C ATOM 406 OE1 GLU A 29 12.853 -6.752 5.901 1.00 0.00 O ATOM 407 OE2 GLU A 29 14.429 -5.269 6.285 1.00 0.00 O ATOM 0 H GLU A 29 11.257 -7.298 2.450 1.00 0.00 H new ATOM 0 HA GLU A 29 12.999 -5.140 1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.096 -7.389 3.542 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.619 -6.783 2.923 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.338 -4.674 3.883 1.00 0.00 H new ATOM 0 HG3 GLU A 29 12.592 -4.812 3.943 1.00 0.00 H new ATOM 414 N HIS A 30 13.528 -8.301 0.702 1.00 0.00 N ATOM 415 CA HIS A 30 14.153 -9.151 -0.305 1.00 0.00 C ATOM 416 C HIS A 30 13.794 -8.681 -1.712 1.00 0.00 C ATOM 417 O HIS A 30 14.472 -9.020 -2.683 1.00 0.00 O ATOM 418 CB HIS A 30 13.719 -10.605 -0.115 1.00 0.00 C ATOM 419 CG HIS A 30 12.421 -10.936 -0.786 1.00 0.00 C ATOM 420 ND1 HIS A 30 11.201 -10.849 -0.149 1.00 0.00 N ATOM 421 CD2 HIS A 30 12.157 -11.354 -2.046 1.00 0.00 C ATOM 422 CE1 HIS A 30 10.243 -11.201 -0.988 1.00 0.00 C ATOM 423 NE2 HIS A 30 10.797 -11.511 -2.146 1.00 0.00 N ATOM 0 H HIS A 30 13.038 -8.809 1.438 1.00 0.00 H new ATOM 0 HA HIS A 30 15.234 -9.082 -0.183 1.00 0.00 H new ATOM 0 HB2 HIS A 30 14.497 -11.262 -0.504 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.630 -10.813 0.951 1.00 0.00 H new ATOM 0 HD1 HIS A 30 11.060 -10.558 0.819 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.881 -11.531 -2.827 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.187 -11.230 -0.765 1.00 0.00 H new ATOM 432 N LEU A 31 12.724 -7.900 -1.814 1.00 0.00 N ATOM 433 CA LEU A 31 12.275 -7.383 -3.102 1.00 0.00 C ATOM 434 C LEU A 31 12.371 -5.862 -3.142 1.00 0.00 C ATOM 435 O LEU A 31 12.438 -5.263 -4.215 1.00 0.00 O ATOM 436 CB LEU A 31 10.835 -7.822 -3.376 1.00 0.00 C ATOM 437 CG LEU A 31 10.667 -9.152 -4.112 1.00 0.00 C ATOM 438 CD1 LEU A 31 9.252 -9.682 -3.941 1.00 0.00 C ATOM 439 CD2 LEU A 31 11.005 -8.992 -5.587 1.00 0.00 C ATOM 0 H LEU A 31 12.152 -7.611 -1.021 1.00 0.00 H new ATOM 0 HA LEU A 31 12.926 -7.790 -3.876 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.309 -7.888 -2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.343 -7.043 -3.958 1.00 0.00 H new ATOM 0 HG LEU A 31 11.358 -9.875 -3.678 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.152 -10.629 -4.472 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.047 -9.836 -2.882 1.00 0.00 H new ATOM 0 HD13 LEU A 31 8.542 -8.961 -4.347 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.880 -9.948 -6.095 1.00 0.00 H new ATOM 0 HD22 LEU A 31 10.340 -8.254 -6.035 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.038 -8.659 -5.690 1.00 0.00 H new ATOM 451 N GLU A 32 12.378 -5.243 -1.966 1.00 0.00 N ATOM 452 CA GLU A 32 12.468 -3.791 -1.867 1.00 0.00 C ATOM 453 C GLU A 32 11.262 -3.126 -2.526 1.00 0.00 C ATOM 454 O GLU A 32 11.399 -2.124 -3.227 1.00 0.00 O ATOM 455 CB GLU A 32 13.759 -3.292 -2.520 1.00 0.00 C ATOM 456 CG GLU A 32 15.018 -3.883 -1.907 1.00 0.00 C ATOM 457 CD GLU A 32 16.280 -3.419 -2.608 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.467 -3.777 -3.790 1.00 0.00 O ATOM 459 OE2 GLU A 32 17.080 -2.699 -1.975 1.00 0.00 O ATOM 0 H GLU A 32 12.322 -5.724 -1.068 1.00 0.00 H new ATOM 0 HA GLU A 32 12.477 -3.524 -0.810 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.735 -3.532 -3.583 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.801 -2.206 -2.439 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.069 -3.607 -0.854 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.962 -4.971 -1.949 1.00 0.00 H new ATOM 466 N ALA A 33 10.082 -3.692 -2.295 1.00 0.00 N ATOM 467 CA ALA A 33 8.853 -3.154 -2.864 1.00 0.00 C ATOM 468 C ALA A 33 7.801 -2.926 -1.782 1.00 0.00 C ATOM 469 O ALA A 33 7.711 -3.688 -0.820 1.00 0.00 O ATOM 470 CB ALA A 33 8.315 -4.089 -3.937 1.00 0.00 C ATOM 0 H ALA A 33 9.951 -4.523 -1.718 1.00 0.00 H new ATOM 0 HA ALA A 33 9.083 -2.191 -3.319 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.397 -3.675 -4.353 1.00 0.00 H new ATOM 0 HB2 ALA A 33 9.056 -4.198 -4.729 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.106 -5.065 -3.498 1.00 0.00 H new ATOM 476 N VAL A 34 7.009 -1.872 -1.947 1.00 0.00 N ATOM 477 CA VAL A 34 5.963 -1.544 -0.986 1.00 0.00 C ATOM 478 C VAL A 34 4.579 -1.823 -1.561 1.00 0.00 C ATOM 479 O VAL A 34 4.350 -1.666 -2.761 1.00 0.00 O ATOM 480 CB VAL A 34 6.040 -0.067 -0.555 1.00 0.00 C ATOM 481 CG1 VAL A 34 5.900 0.849 -1.761 1.00 0.00 C ATOM 482 CG2 VAL A 34 4.972 0.240 0.484 1.00 0.00 C ATOM 0 H VAL A 34 7.072 -1.230 -2.737 1.00 0.00 H new ATOM 0 HA VAL A 34 6.125 -2.178 -0.114 1.00 0.00 H new ATOM 0 HB VAL A 34 7.016 0.112 -0.104 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.957 1.888 -1.437 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.704 0.645 -2.468 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.939 0.671 -2.243 1.00 0.00 H new ATOM 0 HG21 VAL A 34 5.040 1.287 0.778 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.986 0.045 0.061 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.123 -0.393 1.359 1.00 0.00 H new ATOM 492 N THR A 35 3.657 -2.238 -0.698 1.00 0.00 N ATOM 493 CA THR A 35 2.296 -2.540 -1.120 1.00 0.00 C ATOM 494 C THR A 35 1.319 -2.419 0.044 1.00 0.00 C ATOM 495 O THR A 35 1.675 -2.676 1.195 1.00 0.00 O ATOM 496 CB THR A 35 2.193 -3.956 -1.716 1.00 0.00 C ATOM 497 OG1 THR A 35 0.839 -4.233 -2.092 1.00 0.00 O ATOM 498 CG2 THR A 35 2.671 -5.000 -0.717 1.00 0.00 C ATOM 0 H THR A 35 3.829 -2.373 0.298 1.00 0.00 H new ATOM 0 HA THR A 35 2.035 -1.811 -1.887 1.00 0.00 H new ATOM 0 HB THR A 35 2.831 -4.002 -2.599 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.442 -3.434 -2.498 1.00 0.00 H new ATOM 0 HG21 THR A 35 2.589 -5.992 -1.160 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.711 -4.804 -0.456 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.056 -4.952 0.182 1.00 0.00 H new ATOM 506 N CYS A 36 0.087 -2.027 -0.261 1.00 0.00 N ATOM 507 CA CYS A 36 -0.942 -1.873 0.760 1.00 0.00 C ATOM 508 C CYS A 36 -2.096 -2.842 0.521 1.00 0.00 C ATOM 509 O CYS A 36 -2.729 -2.825 -0.535 1.00 0.00 O ATOM 510 CB CYS A 36 -1.464 -0.435 0.774 1.00 0.00 C ATOM 511 SG CYS A 36 -0.170 0.829 0.555 1.00 0.00 S ATOM 0 H CYS A 36 -0.223 -1.810 -1.208 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.495 -2.100 1.728 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.205 -0.321 -0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.976 -0.255 1.719 1.00 0.00 H new ATOM 516 N LYS A 37 -2.364 -3.689 1.510 1.00 0.00 N ATOM 517 CA LYS A 37 -3.442 -4.665 1.410 1.00 0.00 C ATOM 518 C LYS A 37 -4.781 -4.038 1.784 1.00 0.00 C ATOM 519 O LYS A 37 -4.861 -3.220 2.701 1.00 0.00 O ATOM 520 CB LYS A 37 -3.158 -5.864 2.318 1.00 0.00 C ATOM 521 CG LYS A 37 -2.331 -6.950 1.650 1.00 0.00 C ATOM 522 CD LYS A 37 -1.691 -7.872 2.674 1.00 0.00 C ATOM 523 CE LYS A 37 -2.675 -8.919 3.173 1.00 0.00 C ATOM 524 NZ LYS A 37 -1.993 -10.008 3.925 1.00 0.00 N ATOM 0 H LYS A 37 -1.849 -3.719 2.390 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.496 -5.004 0.375 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.636 -5.518 3.210 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -4.105 -6.291 2.648 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.965 -7.532 0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.555 -6.492 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.826 -8.366 2.230 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -1.325 -7.284 3.516 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.416 -8.444 3.815 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -3.213 -9.345 2.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -2.698 -10.701 4.248 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.303 -10.479 3.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -1.501 -9.606 4.748 1.00 0.00 H new ATOM 538 N CYS A 38 -5.832 -4.427 1.069 1.00 0.00 N ATOM 539 CA CYS A 38 -7.168 -3.904 1.326 1.00 0.00 C ATOM 540 C CYS A 38 -8.044 -4.957 1.999 1.00 0.00 C ATOM 541 O CYS A 38 -8.208 -6.062 1.485 1.00 0.00 O ATOM 542 CB CYS A 38 -7.818 -3.443 0.020 1.00 0.00 C ATOM 543 SG CYS A 38 -6.676 -2.603 -1.123 1.00 0.00 S ATOM 0 H CYS A 38 -5.784 -5.103 0.307 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.074 -3.051 1.998 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.249 -4.308 -0.484 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.641 -2.769 0.255 1.00 0.00 H new ATOM 548 N GLN A 39 -8.604 -4.603 3.152 1.00 0.00 N ATOM 549 CA GLN A 39 -9.462 -5.518 3.896 1.00 0.00 C ATOM 550 C GLN A 39 -10.695 -5.892 3.080 1.00 0.00 C ATOM 551 O GLN A 39 -10.939 -5.327 2.014 1.00 0.00 O ATOM 552 CB GLN A 39 -9.887 -4.887 5.223 1.00 0.00 C ATOM 553 CG GLN A 39 -8.753 -4.763 6.228 1.00 0.00 C ATOM 554 CD GLN A 39 -9.249 -4.549 7.644 1.00 0.00 C ATOM 555 OE1 GLN A 39 -9.648 -3.444 8.014 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.227 -5.607 8.446 1.00 0.00 N ATOM 0 H GLN A 39 -8.479 -3.691 3.590 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.893 -6.426 4.099 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.300 -3.897 5.029 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -10.686 -5.485 5.661 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.142 -5.665 6.194 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -8.109 -3.931 5.943 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -8.888 -6.504 8.098 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.549 -5.523 9.410 1.00 0.00 H new ATOM 565 N GLN A 40 -11.468 -6.846 3.588 1.00 0.00 N ATOM 566 CA GLN A 40 -12.675 -7.296 2.905 1.00 0.00 C ATOM 567 C GLN A 40 -13.574 -6.115 2.555 1.00 0.00 C ATOM 568 O GLN A 40 -14.271 -6.133 1.541 1.00 0.00 O ATOM 569 CB GLN A 40 -13.439 -8.293 3.778 1.00 0.00 C ATOM 570 CG GLN A 40 -12.608 -9.493 4.201 1.00 0.00 C ATOM 571 CD GLN A 40 -12.164 -10.339 3.024 1.00 0.00 C ATOM 572 OE1 GLN A 40 -10.973 -10.594 2.842 1.00 0.00 O ATOM 573 NE2 GLN A 40 -13.121 -10.780 2.217 1.00 0.00 N ATOM 0 H GLN A 40 -11.280 -7.322 4.470 1.00 0.00 H new ATOM 0 HA GLN A 40 -12.377 -7.789 1.980 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -13.801 -7.780 4.669 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -14.316 -8.643 3.233 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -11.730 -9.148 4.747 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -13.189 -10.109 4.888 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -14.095 -10.545 2.405 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -12.882 -11.354 1.409 1.00 0.00 H new ATOM 582 N GLU A 41 -13.554 -5.090 3.402 1.00 0.00 N ATOM 583 CA GLU A 41 -14.369 -3.901 3.181 1.00 0.00 C ATOM 584 C GLU A 41 -13.804 -3.058 2.042 1.00 0.00 C ATOM 585 O GLU A 41 -14.550 -2.524 1.221 1.00 0.00 O ATOM 586 CB GLU A 41 -14.446 -3.064 4.460 1.00 0.00 C ATOM 587 CG GLU A 41 -14.950 -3.840 5.665 1.00 0.00 C ATOM 588 CD GLU A 41 -16.461 -3.966 5.687 1.00 0.00 C ATOM 589 OE1 GLU A 41 -17.139 -3.070 5.142 1.00 0.00 O ATOM 590 OE2 GLU A 41 -16.966 -4.960 6.249 1.00 0.00 O ATOM 0 H GLU A 41 -12.983 -5.059 4.247 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.373 -4.226 2.906 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -13.457 -2.665 4.683 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.102 -2.211 4.287 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -14.506 -4.836 5.663 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -14.617 -3.344 6.577 1.00 0.00 H new ATOM 597 N TYR A 42 -12.481 -2.942 1.999 1.00 0.00 N ATOM 598 CA TYR A 42 -11.816 -2.162 0.963 1.00 0.00 C ATOM 599 C TYR A 42 -11.361 -3.057 -0.186 1.00 0.00 C ATOM 600 O TYR A 42 -11.619 -4.261 -0.190 1.00 0.00 O ATOM 601 CB TYR A 42 -10.615 -1.416 1.548 1.00 0.00 C ATOM 602 CG TYR A 42 -10.963 -0.545 2.734 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.569 0.693 2.559 1.00 0.00 C ATOM 604 CD2 TYR A 42 -10.687 -0.962 4.031 1.00 0.00 C ATOM 605 CE1 TYR A 42 -11.888 1.492 3.640 1.00 0.00 C ATOM 606 CE2 TYR A 42 -11.004 -0.170 5.118 1.00 0.00 C ATOM 607 CZ TYR A 42 -11.603 1.056 4.917 1.00 0.00 C ATOM 608 OH TYR A 42 -11.921 1.848 5.997 1.00 0.00 O ATOM 0 H TYR A 42 -11.849 -3.378 2.670 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.532 -1.438 0.574 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -9.859 -2.141 1.850 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.169 -0.796 0.770 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.795 1.037 1.560 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -10.217 -1.921 4.192 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.358 2.452 3.486 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -10.784 -0.509 6.119 1.00 0.00 H new ATOM 0 HH TYR A 42 -11.655 1.395 6.824 1.00 0.00 H new ATOM 618 N PHE A 43 -10.683 -2.459 -1.160 1.00 0.00 N ATOM 619 CA PHE A 43 -10.192 -3.201 -2.316 1.00 0.00 C ATOM 620 C PHE A 43 -9.257 -2.338 -3.159 1.00 0.00 C ATOM 621 O PHE A 43 -9.166 -1.127 -2.962 1.00 0.00 O ATOM 622 CB PHE A 43 -11.364 -3.688 -3.171 1.00 0.00 C ATOM 623 CG PHE A 43 -12.439 -2.656 -3.358 1.00 0.00 C ATOM 624 CD1 PHE A 43 -13.432 -2.492 -2.405 1.00 0.00 C ATOM 625 CD2 PHE A 43 -12.458 -1.851 -4.485 1.00 0.00 C ATOM 626 CE1 PHE A 43 -14.424 -1.544 -2.575 1.00 0.00 C ATOM 627 CE2 PHE A 43 -13.446 -0.901 -4.660 1.00 0.00 C ATOM 628 CZ PHE A 43 -14.430 -0.747 -3.702 1.00 0.00 C ATOM 0 H PHE A 43 -10.461 -1.464 -1.172 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.633 -4.063 -1.953 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.989 -3.991 -4.148 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.798 -4.574 -2.707 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.431 -3.111 -1.520 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.691 -1.967 -5.236 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -15.194 -1.427 -1.826 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -13.449 -0.280 -5.544 1.00 0.00 H new ATOM 0 HZ PHE A 43 -15.203 -0.004 -3.835 1.00 0.00 H new ATOM 638 N GLY A 44 -8.562 -2.972 -4.098 1.00 0.00 N ATOM 639 CA GLY A 44 -7.642 -2.249 -4.956 1.00 0.00 C ATOM 640 C GLY A 44 -6.229 -2.233 -4.408 1.00 0.00 C ATOM 641 O GLY A 44 -5.793 -3.191 -3.771 1.00 0.00 O ATOM 0 H GLY A 44 -8.620 -3.974 -4.280 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.639 -2.705 -5.946 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.993 -1.224 -5.078 1.00 0.00 H new ATOM 645 N GLU A 45 -5.511 -1.143 -4.659 1.00 0.00 N ATOM 646 CA GLU A 45 -4.137 -1.008 -4.188 1.00 0.00 C ATOM 647 C GLU A 45 -4.072 -0.124 -2.946 1.00 0.00 C ATOM 648 O GLU A 45 -3.689 -0.578 -1.868 1.00 0.00 O ATOM 649 CB GLU A 45 -3.251 -0.424 -5.290 1.00 0.00 C ATOM 650 CG GLU A 45 -1.799 -0.860 -5.199 1.00 0.00 C ATOM 651 CD GLU A 45 -1.255 -0.784 -3.785 1.00 0.00 C ATOM 652 OE1 GLU A 45 -1.531 0.222 -3.098 1.00 0.00 O ATOM 653 OE2 GLU A 45 -0.553 -1.728 -3.367 1.00 0.00 O ATOM 0 H GLU A 45 -5.857 -0.341 -5.185 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.771 -2.001 -3.926 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.650 -0.720 -6.260 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.298 0.664 -5.244 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.707 -1.882 -5.565 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.193 -0.232 -5.852 1.00 0.00 H new ATOM 660 N ARG A 46 -4.449 1.140 -3.106 1.00 0.00 N ATOM 661 CA ARG A 46 -4.431 2.088 -1.999 1.00 0.00 C ATOM 662 C ARG A 46 -5.368 1.638 -0.882 1.00 0.00 C ATOM 663 O ARG A 46 -5.069 1.807 0.300 1.00 0.00 O ATOM 664 CB ARG A 46 -4.835 3.481 -2.487 1.00 0.00 C ATOM 665 CG ARG A 46 -3.689 4.266 -3.103 1.00 0.00 C ATOM 666 CD ARG A 46 -4.193 5.482 -3.865 1.00 0.00 C ATOM 667 NE ARG A 46 -4.294 6.661 -3.009 1.00 0.00 N ATOM 668 CZ ARG A 46 -5.059 7.710 -3.291 1.00 0.00 C ATOM 669 NH1 ARG A 46 -5.785 7.727 -4.401 1.00 0.00 N ATOM 670 NH2 ARG A 46 -5.098 8.746 -2.463 1.00 0.00 N ATOM 0 H ARG A 46 -4.771 1.531 -3.991 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.416 2.128 -1.604 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.633 3.382 -3.223 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.242 4.046 -1.649 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.002 4.585 -2.319 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -3.125 3.621 -3.777 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.520 5.694 -4.696 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -5.170 5.261 -4.295 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.748 6.680 -2.148 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.757 6.933 -5.041 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.371 8.534 -4.615 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.540 8.738 -1.609 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.686 9.551 -2.680 1.00 0.00 H new ATOM 684 N CYS A 47 -6.503 1.063 -1.265 1.00 0.00 N ATOM 685 CA CYS A 47 -7.485 0.588 -0.298 1.00 0.00 C ATOM 686 C CYS A 47 -8.213 1.758 0.358 1.00 0.00 C ATOM 687 O CYS A 47 -8.384 1.793 1.575 1.00 0.00 O ATOM 688 CB CYS A 47 -6.805 -0.268 0.772 1.00 0.00 C ATOM 689 SG CYS A 47 -5.574 -1.440 0.116 1.00 0.00 S ATOM 0 H CYS A 47 -6.766 0.915 -2.239 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.217 -0.020 -0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.317 0.389 1.492 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.568 -0.825 1.315 1.00 0.00 H new ATOM 694 N GLY A 48 -8.639 2.716 -0.460 1.00 0.00 N ATOM 695 CA GLY A 48 -9.343 3.875 0.057 1.00 0.00 C ATOM 696 C GLY A 48 -10.849 3.735 -0.052 1.00 0.00 C ATOM 697 O GLY A 48 -11.589 4.260 0.779 1.00 0.00 O ATOM 0 H GLY A 48 -8.509 2.710 -1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.070 4.026 1.101 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -9.023 4.763 -0.488 1.00 0.00 H new ATOM 701 N GLU A 49 -11.303 3.026 -1.081 1.00 0.00 N ATOM 702 CA GLU A 49 -12.730 2.822 -1.296 1.00 0.00 C ATOM 703 C GLU A 49 -13.190 1.503 -0.681 1.00 0.00 C ATOM 704 O GLU A 49 -12.454 0.517 -0.675 1.00 0.00 O ATOM 705 CB GLU A 49 -13.050 2.838 -2.792 1.00 0.00 C ATOM 706 CG GLU A 49 -12.858 4.198 -3.441 1.00 0.00 C ATOM 707 CD GLU A 49 -13.419 4.257 -4.849 1.00 0.00 C ATOM 708 OE1 GLU A 49 -12.941 3.489 -5.710 1.00 0.00 O ATOM 709 OE2 GLU A 49 -14.335 5.071 -5.090 1.00 0.00 O ATOM 0 H GLU A 49 -10.704 2.584 -1.778 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.265 3.637 -0.808 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -12.416 2.110 -3.298 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -14.082 2.518 -2.938 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -13.341 4.960 -2.829 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -11.795 4.437 -3.467 1.00 0.00 H new ATOM 716 N LYS A 50 -14.414 1.494 -0.162 1.00 0.00 N ATOM 717 CA LYS A 50 -14.974 0.299 0.456 1.00 0.00 C ATOM 718 C LYS A 50 -16.338 -0.034 -0.141 1.00 0.00 C ATOM 719 O LYS A 50 -17.172 0.851 -0.339 1.00 0.00 O ATOM 720 CB LYS A 50 -15.101 0.493 1.968 1.00 0.00 C ATOM 721 CG LYS A 50 -16.029 1.630 2.360 1.00 0.00 C ATOM 722 CD LYS A 50 -15.735 2.131 3.764 1.00 0.00 C ATOM 723 CE LYS A 50 -16.222 1.149 4.819 1.00 0.00 C ATOM 724 NZ LYS A 50 -17.707 1.047 4.839 1.00 0.00 N ATOM 0 H LYS A 50 -15.037 2.302 -0.158 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.298 -0.533 0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.465 -0.432 2.415 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.112 0.682 2.386 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.921 2.450 1.650 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -17.064 1.293 2.302 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.662 2.288 3.879 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.216 3.097 3.915 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.793 0.166 4.625 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.866 1.464 5.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.014 0.625 5.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -18.121 1.996 4.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -18.025 0.449 4.050 1.00 0.00 H new TER 738 LYS A 50