USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 295 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 5 THR OG1 : rot -90:sc= 0.963 USER MOD Set 1.2: A 32 SER OG : rot 93:sc= 0.782 USER MOD Set 2.1: A 19 LYS NZ :NH3+ 168:sc= 0.192 (180deg=-0.425) USER MOD Set 2.2: A 37 THR OG1 : rot 85:sc= 0.284 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.744 X(o=-0.74,f=-0.91) USER MOD Single : A 14 TYR OH : rot 180:sc= -0.0143 USER MOD Single : A 18 SER OG : rot 180:sc= 0.0277 USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 0.963 (180deg=0.891) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 GLN :FLIP amide:sc= 0 F(o=-0.95,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 22 N PRO A 2 -12.159 1.020 -5.414 1.00 0.00 N ATOM 23 CA PRO A 2 -12.445 0.051 -4.353 1.00 0.00 C ATOM 24 C PRO A 2 -12.916 0.680 -3.040 1.00 0.00 C ATOM 25 O PRO A 2 -14.112 0.716 -2.761 1.00 0.00 O ATOM 26 CB PRO A 2 -11.091 -0.614 -4.154 1.00 0.00 C ATOM 27 CG PRO A 2 -10.449 -0.600 -5.499 1.00 0.00 C ATOM 28 CD PRO A 2 -11.049 0.553 -6.267 1.00 0.00 C ATOM 0 HA PRO A 2 -13.261 -0.616 -4.631 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.489 -0.072 -3.424 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.203 -1.632 -3.781 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -9.369 -0.482 -5.409 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -10.624 -1.542 -6.019 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -10.317 1.343 -6.435 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -11.406 0.236 -7.247 1.00 0.00 H new ATOM 36 N ARG A 3 -11.972 1.153 -2.227 1.00 0.00 N ATOM 37 CA ARG A 3 -12.311 1.807 -0.971 1.00 0.00 C ATOM 38 C ARG A 3 -11.135 2.623 -0.430 1.00 0.00 C ATOM 39 O ARG A 3 -11.274 3.809 -0.142 1.00 0.00 O ATOM 40 CB ARG A 3 -12.819 0.787 0.068 1.00 0.00 C ATOM 41 CG ARG A 3 -11.886 -0.382 0.348 1.00 0.00 C ATOM 42 CD ARG A 3 -12.357 -1.177 1.556 1.00 0.00 C ATOM 43 NE ARG A 3 -12.132 -0.443 2.800 1.00 0.00 N ATOM 44 CZ ARG A 3 -12.900 -0.532 3.884 1.00 0.00 C ATOM 45 NH1 ARG A 3 -13.953 -1.342 3.900 1.00 0.00 N ATOM 46 NH2 ARG A 3 -12.609 0.193 4.956 1.00 0.00 N ATOM 0 H ARG A 3 -10.972 1.094 -2.417 1.00 0.00 H new ATOM 0 HA ARG A 3 -13.124 2.505 -1.170 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -13.007 1.312 1.005 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -13.776 0.392 -0.274 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -11.840 -1.033 -0.525 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -10.876 -0.012 0.523 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -13.418 -1.404 1.453 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -11.830 -2.130 1.594 1.00 0.00 H new ATOM 0 HE ARG A 3 -11.328 0.183 2.841 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -14.178 -1.902 3.078 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -14.536 -1.404 4.735 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -11.800 0.815 4.947 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -13.194 0.129 5.789 1.00 0.00 H new ATOM 60 N ASP A 4 -9.968 1.996 -0.322 1.00 0.00 N ATOM 61 CA ASP A 4 -8.805 2.647 0.285 1.00 0.00 C ATOM 62 C ASP A 4 -7.800 3.117 -0.757 1.00 0.00 C ATOM 63 O ASP A 4 -6.852 3.829 -0.429 1.00 0.00 O ATOM 64 CB ASP A 4 -8.109 1.706 1.270 1.00 0.00 C ATOM 65 CG ASP A 4 -8.878 1.532 2.561 1.00 0.00 C ATOM 66 OD1 ASP A 4 -8.588 2.255 3.536 1.00 0.00 O ATOM 67 OD2 ASP A 4 -9.769 0.667 2.610 1.00 0.00 O ATOM 0 H ASP A 4 -9.800 1.043 -0.644 1.00 0.00 H new ATOM 0 HA ASP A 4 -9.179 3.522 0.816 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.973 0.732 0.800 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -7.115 2.093 1.494 1.00 0.00 H new ATOM 72 N THR A 5 -8.000 2.701 -2.005 1.00 0.00 N ATOM 73 CA THR A 5 -7.138 3.114 -3.112 1.00 0.00 C ATOM 74 C THR A 5 -6.880 4.626 -3.113 1.00 0.00 C ATOM 75 O THR A 5 -5.730 5.065 -3.162 1.00 0.00 O ATOM 76 CB THR A 5 -7.777 2.726 -4.449 1.00 0.00 C ATOM 77 OG1 THR A 5 -8.345 1.414 -4.340 1.00 0.00 O ATOM 78 CG2 THR A 5 -6.746 2.762 -5.568 1.00 0.00 C ATOM 0 H THR A 5 -8.757 2.074 -2.277 1.00 0.00 H new ATOM 0 HA THR A 5 -6.185 2.602 -2.979 1.00 0.00 H new ATOM 0 HB THR A 5 -8.562 3.443 -4.689 1.00 0.00 H new ATOM 0 HG1 THR A 5 -7.675 0.745 -4.593 1.00 0.00 H new ATOM 0 HG21 THR A 5 -7.220 2.483 -6.509 1.00 0.00 H new ATOM 0 HG22 THR A 5 -6.336 3.768 -5.653 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.942 2.060 -5.345 1.00 0.00 H new ATOM 86 N SER A 6 -7.954 5.409 -3.047 1.00 0.00 N ATOM 87 CA SER A 6 -7.854 6.863 -3.070 1.00 0.00 C ATOM 88 C SER A 6 -7.012 7.372 -1.905 1.00 0.00 C ATOM 89 O SER A 6 -6.210 8.292 -2.057 1.00 0.00 O ATOM 90 CB SER A 6 -9.251 7.477 -3.005 1.00 0.00 C ATOM 91 OG SER A 6 -10.085 6.939 -4.017 1.00 0.00 O ATOM 0 H SER A 6 -8.909 5.056 -2.977 1.00 0.00 H new ATOM 0 HA SER A 6 -7.367 7.159 -3.999 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.691 7.288 -2.026 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.183 8.559 -3.120 1.00 0.00 H new ATOM 0 HG SER A 6 -10.975 7.344 -3.957 1.00 0.00 H new ATOM 97 N ARG A 7 -7.187 6.748 -0.751 1.00 0.00 N ATOM 98 CA ARG A 7 -6.447 7.123 0.436 1.00 0.00 C ATOM 99 C ARG A 7 -4.955 6.894 0.224 1.00 0.00 C ATOM 100 O ARG A 7 -4.136 7.740 0.566 1.00 0.00 O ATOM 101 CB ARG A 7 -6.949 6.323 1.640 1.00 0.00 C ATOM 102 CG ARG A 7 -6.220 6.628 2.935 1.00 0.00 C ATOM 103 CD ARG A 7 -6.857 5.896 4.105 1.00 0.00 C ATOM 104 NE ARG A 7 -8.251 6.291 4.302 1.00 0.00 N ATOM 105 CZ ARG A 7 -9.080 5.710 5.168 1.00 0.00 C ATOM 106 NH1 ARG A 7 -8.661 4.712 5.937 1.00 0.00 N ATOM 107 NH2 ARG A 7 -10.332 6.136 5.270 1.00 0.00 N ATOM 0 H ARG A 7 -7.839 5.976 -0.614 1.00 0.00 H new ATOM 0 HA ARG A 7 -6.606 8.183 0.632 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -8.012 6.523 1.778 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -6.851 5.259 1.422 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -5.174 6.336 2.845 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -6.236 7.702 3.121 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.805 4.821 3.932 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.290 6.100 5.013 1.00 0.00 H new ATOM 0 HE ARG A 7 -8.612 7.062 3.740 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -7.698 4.384 5.867 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -9.303 4.273 6.597 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -10.658 6.906 4.686 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.969 5.693 5.932 1.00 0.00 H new ATOM 121 N CYS A 8 -4.618 5.762 -0.377 1.00 0.00 N ATOM 122 CA CYS A 8 -3.227 5.403 -0.617 1.00 0.00 C ATOM 123 C CYS A 8 -2.579 6.312 -1.657 1.00 0.00 C ATOM 124 O CYS A 8 -1.451 6.778 -1.477 1.00 0.00 O ATOM 125 CB CYS A 8 -3.147 3.954 -1.090 1.00 0.00 C ATOM 126 SG CYS A 8 -1.469 3.417 -1.561 1.00 0.00 S ATOM 0 H CYS A 8 -5.293 5.073 -0.709 1.00 0.00 H new ATOM 0 HA CYS A 8 -2.685 5.524 0.321 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.516 3.303 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.812 3.824 -1.944 1.00 0.00 H new ATOM 131 N VAL A 9 -3.310 6.601 -2.725 1.00 0.00 N ATOM 132 CA VAL A 9 -2.757 7.369 -3.832 1.00 0.00 C ATOM 133 C VAL A 9 -2.729 8.860 -3.503 1.00 0.00 C ATOM 134 O VAL A 9 -2.017 9.636 -4.143 1.00 0.00 O ATOM 135 CB VAL A 9 -3.540 7.108 -5.144 1.00 0.00 C ATOM 136 CG1 VAL A 9 -4.965 7.625 -5.053 1.00 0.00 C ATOM 137 CG2 VAL A 9 -2.819 7.710 -6.341 1.00 0.00 C ATOM 0 H VAL A 9 -4.282 6.317 -2.848 1.00 0.00 H new ATOM 0 HA VAL A 9 -1.730 7.036 -3.985 1.00 0.00 H new ATOM 0 HB VAL A 9 -3.589 6.028 -5.287 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -5.485 7.425 -5.990 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -5.483 7.122 -4.236 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -4.951 8.699 -4.867 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -3.391 7.512 -7.248 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -2.720 8.787 -6.203 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -1.829 7.264 -6.432 1.00 0.00 H new ATOM 147 N GLY A 10 -3.489 9.251 -2.488 1.00 0.00 N ATOM 148 CA GLY A 10 -3.415 10.609 -1.987 1.00 0.00 C ATOM 149 C GLY A 10 -2.050 10.902 -1.396 1.00 0.00 C ATOM 150 O GLY A 10 -1.643 12.058 -1.276 1.00 0.00 O ATOM 0 H GLY A 10 -4.156 8.651 -2.003 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.622 11.310 -2.796 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.183 10.762 -1.229 1.00 0.00 H new ATOM 154 N TYR A 11 -1.346 9.839 -1.023 1.00 0.00 N ATOM 155 CA TYR A 11 0.029 9.945 -0.572 1.00 0.00 C ATOM 156 C TYR A 11 0.966 9.804 -1.774 1.00 0.00 C ATOM 157 O TYR A 11 0.913 10.614 -2.700 1.00 0.00 O ATOM 158 CB TYR A 11 0.335 8.880 0.492 1.00 0.00 C ATOM 159 CG TYR A 11 -0.404 9.094 1.795 1.00 0.00 C ATOM 160 CD1 TYR A 11 -1.742 8.751 1.920 1.00 0.00 C ATOM 161 CD2 TYR A 11 0.238 9.636 2.898 1.00 0.00 C ATOM 162 CE1 TYR A 11 -2.420 8.946 3.105 1.00 0.00 C ATOM 163 CE2 TYR A 11 -0.433 9.832 4.090 1.00 0.00 C ATOM 164 CZ TYR A 11 -1.763 9.486 4.188 1.00 0.00 C ATOM 165 OH TYR A 11 -2.439 9.680 5.371 1.00 0.00 O ATOM 0 H TYR A 11 -1.713 8.887 -1.026 1.00 0.00 H new ATOM 0 HA TYR A 11 0.184 10.921 -0.113 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.078 7.898 0.095 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.407 8.873 0.689 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.262 8.324 1.075 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.280 9.910 2.824 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -3.463 8.676 3.183 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.082 10.254 4.940 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.832 10.068 6.035 1.00 0.00 H new ATOM 175 N HIS A 12 1.790 8.761 -1.775 1.00 0.00 N ATOM 176 CA HIS A 12 2.735 8.500 -2.865 1.00 0.00 C ATOM 177 C HIS A 12 3.146 7.043 -2.804 1.00 0.00 C ATOM 178 O HIS A 12 3.932 6.666 -1.940 1.00 0.00 O ATOM 179 CB HIS A 12 4.026 9.338 -2.757 1.00 0.00 C ATOM 180 CG HIS A 12 3.845 10.804 -2.531 1.00 0.00 C ATOM 181 ND1 HIS A 12 3.544 11.698 -3.536 1.00 0.00 N ATOM 182 CD2 HIS A 12 3.931 11.531 -1.395 1.00 0.00 C ATOM 183 CE1 HIS A 12 3.454 12.911 -3.025 1.00 0.00 C ATOM 184 NE2 HIS A 12 3.686 12.836 -1.730 1.00 0.00 N ATOM 0 H HIS A 12 1.825 8.072 -1.024 1.00 0.00 H new ATOM 0 HA HIS A 12 2.230 8.762 -3.795 1.00 0.00 H new ATOM 0 HB2 HIS A 12 4.627 8.937 -1.941 1.00 0.00 H new ATOM 0 HB3 HIS A 12 4.601 9.201 -3.673 1.00 0.00 H new ATOM 0 HD2 HIS A 12 4.152 11.153 -0.408 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.228 13.813 -3.575 1.00 0.00 H new ATOM 0 HE2 HIS A 12 3.683 13.623 -1.081 1.00 0.00 H new ATOM 193 N GLY A 13 2.656 6.232 -3.717 1.00 0.00 N ATOM 194 CA GLY A 13 2.994 4.827 -3.690 1.00 0.00 C ATOM 195 C GLY A 13 2.146 4.024 -4.639 1.00 0.00 C ATOM 196 O GLY A 13 1.881 4.466 -5.756 1.00 0.00 O ATOM 0 H GLY A 13 2.034 6.515 -4.474 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.045 4.702 -3.949 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.868 4.443 -2.678 1.00 0.00 H new ATOM 200 N TYR A 14 1.714 2.850 -4.204 1.00 0.00 N ATOM 201 CA TYR A 14 0.940 1.964 -5.061 1.00 0.00 C ATOM 202 C TYR A 14 0.361 0.798 -4.275 1.00 0.00 C ATOM 203 O TYR A 14 0.695 0.587 -3.106 1.00 0.00 O ATOM 204 CB TYR A 14 1.799 1.443 -6.223 1.00 0.00 C ATOM 205 CG TYR A 14 3.047 0.690 -5.807 1.00 0.00 C ATOM 206 CD1 TYR A 14 4.147 1.356 -5.279 1.00 0.00 C ATOM 207 CD2 TYR A 14 3.126 -0.686 -5.957 1.00 0.00 C ATOM 208 CE1 TYR A 14 5.286 0.669 -4.912 1.00 0.00 C ATOM 209 CE2 TYR A 14 4.263 -1.377 -5.592 1.00 0.00 C ATOM 210 CZ TYR A 14 5.338 -0.697 -5.069 1.00 0.00 C ATOM 211 OH TYR A 14 6.469 -1.386 -4.705 1.00 0.00 O ATOM 0 H TYR A 14 1.885 2.489 -3.265 1.00 0.00 H new ATOM 0 HA TYR A 14 0.112 2.544 -5.468 1.00 0.00 H new ATOM 0 HB2 TYR A 14 1.187 0.788 -6.843 1.00 0.00 H new ATOM 0 HB3 TYR A 14 2.093 2.288 -6.846 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.110 2.428 -5.154 1.00 0.00 H new ATOM 0 HD2 TYR A 14 2.284 -1.225 -6.366 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.133 1.201 -4.504 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.309 -2.449 -5.717 1.00 0.00 H new ATOM 0 HH TYR A 14 6.340 -2.342 -4.880 1.00 0.00 H new ATOM 221 N CYS A 15 -0.499 0.045 -4.940 1.00 0.00 N ATOM 222 CA CYS A 15 -1.218 -1.056 -4.322 1.00 0.00 C ATOM 223 C CYS A 15 -0.693 -2.391 -4.823 1.00 0.00 C ATOM 224 O CYS A 15 -0.553 -2.594 -6.028 1.00 0.00 O ATOM 225 CB CYS A 15 -2.708 -0.934 -4.644 1.00 0.00 C ATOM 226 SG CYS A 15 -3.465 0.616 -4.047 1.00 0.00 S ATOM 0 H CYS A 15 -0.719 0.181 -5.927 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.068 -1.010 -3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.844 -1.002 -5.723 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.236 -1.779 -4.203 1.00 0.00 H new ATOM 231 N ILE A 16 -0.404 -3.303 -3.902 1.00 0.00 N ATOM 232 CA ILE A 16 0.086 -4.620 -4.273 1.00 0.00 C ATOM 233 C ILE A 16 -0.789 -5.705 -3.672 1.00 0.00 C ATOM 234 O ILE A 16 -1.436 -5.502 -2.644 1.00 0.00 O ATOM 235 CB ILE A 16 1.533 -4.867 -3.796 1.00 0.00 C ATOM 236 CG1 ILE A 16 1.570 -5.045 -2.276 1.00 0.00 C ATOM 237 CG2 ILE A 16 2.438 -3.726 -4.221 1.00 0.00 C ATOM 238 CD1 ILE A 16 2.922 -5.458 -1.740 1.00 0.00 C ATOM 0 H ILE A 16 -0.501 -3.153 -2.898 1.00 0.00 H new ATOM 0 HA ILE A 16 0.059 -4.656 -5.362 1.00 0.00 H new ATOM 0 HB ILE A 16 1.898 -5.783 -4.261 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.273 -4.109 -1.803 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.832 -5.795 -1.990 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.454 -3.919 -3.875 1.00 0.00 H new ATOM 0 HG22 ILE A 16 2.434 -3.644 -5.308 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.077 -2.794 -3.786 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.867 -5.564 -0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 16 3.214 -6.410 -2.183 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.661 -4.698 -1.993 1.00 0.00 H new ATOM 250 N ARG A 17 -0.807 -6.853 -4.319 1.00 0.00 N ATOM 251 CA ARG A 17 -1.461 -8.021 -3.760 1.00 0.00 C ATOM 252 C ARG A 17 -0.500 -8.773 -2.840 1.00 0.00 C ATOM 253 O ARG A 17 0.131 -9.757 -3.230 1.00 0.00 O ATOM 254 CB ARG A 17 -1.998 -8.944 -4.873 1.00 0.00 C ATOM 255 CG ARG A 17 -1.256 -8.888 -6.216 1.00 0.00 C ATOM 256 CD ARG A 17 0.193 -9.356 -6.127 1.00 0.00 C ATOM 257 NE ARG A 17 1.150 -8.242 -6.060 1.00 0.00 N ATOM 258 CZ ARG A 17 2.347 -8.323 -5.471 1.00 0.00 C ATOM 259 NH1 ARG A 17 2.703 -9.427 -4.830 1.00 0.00 N ATOM 260 NH2 ARG A 17 3.185 -7.293 -5.517 1.00 0.00 N ATOM 0 H ARG A 17 -0.377 -7.003 -5.232 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.315 -7.688 -3.170 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.971 -9.971 -4.509 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.045 -8.696 -5.049 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.786 -9.506 -6.941 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.277 -7.865 -6.592 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.313 -9.985 -5.245 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.424 -9.975 -6.994 1.00 0.00 H new ATOM 0 HE ARG A 17 0.885 -7.355 -6.488 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.062 -10.219 -4.785 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.618 -9.484 -4.382 1.00 0.00 H new ATOM 0 HH21 ARG A 17 2.915 -6.438 -6.003 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.098 -7.358 -5.067 1.00 0.00 H new ATOM 274 N SER A 18 -0.427 -8.298 -1.608 1.00 0.00 N ATOM 275 CA SER A 18 0.420 -8.872 -0.575 1.00 0.00 C ATOM 276 C SER A 18 0.269 -8.016 0.673 1.00 0.00 C ATOM 277 O SER A 18 -0.370 -6.962 0.620 1.00 0.00 O ATOM 278 CB SER A 18 1.886 -8.895 -1.031 1.00 0.00 C ATOM 279 OG SER A 18 2.724 -9.517 -0.070 1.00 0.00 O ATOM 0 H SER A 18 -0.963 -7.490 -1.292 1.00 0.00 H new ATOM 0 HA SER A 18 0.122 -9.901 -0.371 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.964 -9.426 -1.980 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.229 -7.875 -1.207 1.00 0.00 H new ATOM 0 HG SER A 18 3.649 -9.516 -0.393 1.00 0.00 H new ATOM 285 N LYS A 19 0.831 -8.456 1.787 1.00 0.00 N ATOM 286 CA LYS A 19 0.840 -7.646 2.994 1.00 0.00 C ATOM 287 C LYS A 19 2.272 -7.376 3.434 1.00 0.00 C ATOM 288 O LYS A 19 2.515 -6.869 4.530 1.00 0.00 O ATOM 289 CB LYS A 19 0.041 -8.316 4.114 1.00 0.00 C ATOM 290 CG LYS A 19 -1.422 -8.536 3.757 1.00 0.00 C ATOM 291 CD LYS A 19 -2.288 -8.738 4.990 1.00 0.00 C ATOM 292 CE LYS A 19 -2.394 -7.462 5.818 1.00 0.00 C ATOM 293 NZ LYS A 19 -2.932 -6.320 5.028 1.00 0.00 N ATOM 0 H LYS A 19 1.285 -9.365 1.881 1.00 0.00 H new ATOM 0 HA LYS A 19 0.359 -6.693 2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.498 -9.276 4.354 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.101 -7.701 5.012 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -1.790 -7.679 3.193 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -1.509 -9.407 3.107 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -3.284 -9.059 4.687 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.869 -9.536 5.603 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.039 -7.642 6.678 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.410 -7.201 6.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.177 -5.539 5.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.213 -5.998 4.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.782 -6.624 4.513 1.00 0.00 H new ATOM 307 N VAL A 20 3.213 -7.724 2.565 1.00 0.00 N ATOM 308 CA VAL A 20 4.623 -7.435 2.788 1.00 0.00 C ATOM 309 C VAL A 20 5.121 -6.472 1.719 1.00 0.00 C ATOM 310 O VAL A 20 5.323 -6.860 0.564 1.00 0.00 O ATOM 311 CB VAL A 20 5.489 -8.714 2.764 1.00 0.00 C ATOM 312 CG1 VAL A 20 6.952 -8.381 3.027 1.00 0.00 C ATOM 313 CG2 VAL A 20 4.979 -9.727 3.777 1.00 0.00 C ATOM 0 H VAL A 20 3.021 -8.212 1.690 1.00 0.00 H new ATOM 0 HA VAL A 20 4.714 -6.987 3.778 1.00 0.00 H new ATOM 0 HB VAL A 20 5.414 -9.156 1.771 1.00 0.00 H new ATOM 0 HG11 VAL A 20 7.543 -9.297 3.005 1.00 0.00 H new ATOM 0 HG12 VAL A 20 7.313 -7.698 2.259 1.00 0.00 H new ATOM 0 HG13 VAL A 20 7.048 -7.910 4.005 1.00 0.00 H new ATOM 0 HG21 VAL A 20 5.603 -10.620 3.744 1.00 0.00 H new ATOM 0 HG22 VAL A 20 5.018 -9.294 4.776 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.950 -9.994 3.538 1.00 0.00 H new ATOM 323 N CYS A 21 5.308 -5.221 2.099 1.00 0.00 N ATOM 324 CA CYS A 21 5.699 -4.188 1.157 1.00 0.00 C ATOM 325 C CYS A 21 7.206 -4.159 0.938 1.00 0.00 C ATOM 326 O CYS A 21 7.991 -4.169 1.896 1.00 0.00 O ATOM 327 CB CYS A 21 5.210 -2.825 1.637 1.00 0.00 C ATOM 328 SG CYS A 21 3.417 -2.580 1.416 1.00 0.00 S ATOM 0 H CYS A 21 5.195 -4.895 3.059 1.00 0.00 H new ATOM 0 HA CYS A 21 5.233 -4.422 0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 21 5.458 -2.709 2.692 1.00 0.00 H new ATOM 0 HB3 CYS A 21 5.745 -2.044 1.097 1.00 0.00 H new ATOM 333 N PRO A 22 7.624 -4.138 -0.341 1.00 0.00 N ATOM 334 CA PRO A 22 9.033 -4.035 -0.720 1.00 0.00 C ATOM 335 C PRO A 22 9.637 -2.721 -0.258 1.00 0.00 C ATOM 336 O PRO A 22 8.930 -1.733 -0.082 1.00 0.00 O ATOM 337 CB PRO A 22 9.016 -4.092 -2.248 1.00 0.00 C ATOM 338 CG PRO A 22 7.622 -3.753 -2.641 1.00 0.00 C ATOM 339 CD PRO A 22 6.743 -4.216 -1.517 1.00 0.00 C ATOM 0 HA PRO A 22 9.633 -4.824 -0.266 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.727 -3.385 -2.675 1.00 0.00 H new ATOM 0 HB3 PRO A 22 9.296 -5.082 -2.607 1.00 0.00 H new ATOM 0 HG2 PRO A 22 7.514 -2.681 -2.803 1.00 0.00 H new ATOM 0 HG3 PRO A 22 7.351 -4.245 -3.575 1.00 0.00 H new ATOM 0 HD2 PRO A 22 5.865 -3.579 -1.405 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.381 -5.231 -1.682 1.00 0.00 H new ATOM 347 N LYS A 23 10.939 -2.707 -0.064 1.00 0.00 N ATOM 348 CA LYS A 23 11.598 -1.533 0.473 1.00 0.00 C ATOM 349 C LYS A 23 12.175 -0.656 -0.633 1.00 0.00 C ATOM 350 O LYS A 23 12.532 -1.139 -1.709 1.00 0.00 O ATOM 351 CB LYS A 23 12.698 -1.923 1.467 1.00 0.00 C ATOM 352 CG LYS A 23 12.177 -2.565 2.747 1.00 0.00 C ATOM 353 CD LYS A 23 11.704 -3.991 2.510 1.00 0.00 C ATOM 354 CE LYS A 23 11.084 -4.603 3.755 1.00 0.00 C ATOM 355 NZ LYS A 23 9.802 -3.945 4.127 1.00 0.00 N ATOM 0 H LYS A 23 11.560 -3.490 -0.268 1.00 0.00 H new ATOM 0 HA LYS A 23 10.840 -0.955 1.002 1.00 0.00 H new ATOM 0 HB2 LYS A 23 13.385 -2.614 0.980 1.00 0.00 H new ATOM 0 HB3 LYS A 23 13.271 -1.033 1.726 1.00 0.00 H new ATOM 0 HG2 LYS A 23 12.964 -2.563 3.501 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.354 -1.970 3.144 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.974 -4.000 1.700 1.00 0.00 H new ATOM 0 HD3 LYS A 23 12.546 -4.603 2.187 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.909 -5.666 3.587 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.786 -4.523 4.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.357 -4.469 4.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.988 -2.967 4.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.164 -3.939 3.306 1.00 0.00 H new ATOM 369 N PRO A 24 12.243 0.657 -0.375 1.00 0.00 N ATOM 370 CA PRO A 24 11.704 1.232 0.846 1.00 0.00 C ATOM 371 C PRO A 24 10.249 1.676 0.694 1.00 0.00 C ATOM 372 O PRO A 24 9.941 2.631 -0.027 1.00 0.00 O ATOM 373 CB PRO A 24 12.623 2.431 1.055 1.00 0.00 C ATOM 374 CG PRO A 24 12.986 2.880 -0.324 1.00 0.00 C ATOM 375 CD PRO A 24 12.878 1.672 -1.223 1.00 0.00 C ATOM 0 HA PRO A 24 11.681 0.527 1.677 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.120 3.223 1.609 1.00 0.00 H new ATOM 0 HB3 PRO A 24 13.509 2.155 1.627 1.00 0.00 H new ATOM 0 HG2 PRO A 24 12.317 3.672 -0.660 1.00 0.00 H new ATOM 0 HG3 PRO A 24 13.997 3.287 -0.344 1.00 0.00 H new ATOM 0 HD2 PRO A 24 12.279 1.885 -2.108 1.00 0.00 H new ATOM 0 HD3 PRO A 24 13.857 1.345 -1.572 1.00 0.00 H new ATOM 383 N PHE A 25 9.369 0.999 1.415 1.00 0.00 N ATOM 384 CA PHE A 25 7.950 1.323 1.456 1.00 0.00 C ATOM 385 C PHE A 25 7.358 0.765 2.735 1.00 0.00 C ATOM 386 O PHE A 25 7.837 -0.242 3.261 1.00 0.00 O ATOM 387 CB PHE A 25 7.186 0.732 0.263 1.00 0.00 C ATOM 388 CG PHE A 25 7.342 1.488 -1.031 1.00 0.00 C ATOM 389 CD1 PHE A 25 8.274 1.108 -1.983 1.00 0.00 C ATOM 390 CD2 PHE A 25 6.535 2.579 -1.291 1.00 0.00 C ATOM 391 CE1 PHE A 25 8.396 1.811 -3.170 1.00 0.00 C ATOM 392 CE2 PHE A 25 6.647 3.286 -2.469 1.00 0.00 C ATOM 393 CZ PHE A 25 7.580 2.903 -3.414 1.00 0.00 C ATOM 0 H PHE A 25 9.622 0.199 1.995 1.00 0.00 H new ATOM 0 HA PHE A 25 7.854 2.408 1.413 1.00 0.00 H new ATOM 0 HB2 PHE A 25 7.520 -0.294 0.109 1.00 0.00 H new ATOM 0 HB3 PHE A 25 6.126 0.688 0.515 1.00 0.00 H new ATOM 0 HD1 PHE A 25 8.911 0.256 -1.798 1.00 0.00 H new ATOM 0 HD2 PHE A 25 5.803 2.883 -0.558 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.127 1.508 -3.905 1.00 0.00 H new ATOM 0 HE2 PHE A 25 6.008 4.137 -2.653 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.672 3.453 -4.339 1.00 0.00 H new ATOM 403 N ALA A 26 6.320 1.407 3.222 1.00 0.00 N ATOM 404 CA ALA A 26 5.658 0.981 4.441 1.00 0.00 C ATOM 405 C ALA A 26 4.313 0.364 4.115 1.00 0.00 C ATOM 406 O ALA A 26 3.644 0.794 3.174 1.00 0.00 O ATOM 407 CB ALA A 26 5.479 2.158 5.389 1.00 0.00 C ATOM 0 H ALA A 26 5.910 2.235 2.789 1.00 0.00 H new ATOM 0 HA ALA A 26 6.281 0.233 4.931 1.00 0.00 H new ATOM 0 HB1 ALA A 26 4.981 1.821 6.298 1.00 0.00 H new ATOM 0 HB2 ALA A 26 6.455 2.573 5.642 1.00 0.00 H new ATOM 0 HB3 ALA A 26 4.873 2.925 4.907 1.00 0.00 H new ATOM 413 N ALA A 27 3.930 -0.651 4.878 1.00 0.00 N ATOM 414 CA ALA A 27 2.630 -1.275 4.711 1.00 0.00 C ATOM 415 C ALA A 27 1.547 -0.364 5.267 1.00 0.00 C ATOM 416 O ALA A 27 1.180 -0.451 6.441 1.00 0.00 O ATOM 417 CB ALA A 27 2.599 -2.633 5.394 1.00 0.00 C ATOM 0 H ALA A 27 4.503 -1.058 5.618 1.00 0.00 H new ATOM 0 HA ALA A 27 2.444 -1.430 3.648 1.00 0.00 H new ATOM 0 HB1 ALA A 27 1.617 -3.086 5.259 1.00 0.00 H new ATOM 0 HB2 ALA A 27 3.360 -3.278 4.955 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.798 -2.509 6.459 1.00 0.00 H new ATOM 423 N PHE A 28 1.050 0.508 4.412 1.00 0.00 N ATOM 424 CA PHE A 28 0.076 1.508 4.800 1.00 0.00 C ATOM 425 C PHE A 28 -1.320 0.900 4.825 1.00 0.00 C ATOM 426 O PHE A 28 -1.979 0.806 3.788 1.00 0.00 O ATOM 427 CB PHE A 28 0.145 2.694 3.824 1.00 0.00 C ATOM 428 CG PHE A 28 -0.757 3.854 4.160 1.00 0.00 C ATOM 429 CD1 PHE A 28 -2.125 3.782 3.938 1.00 0.00 C ATOM 430 CD2 PHE A 28 -0.230 5.023 4.683 1.00 0.00 C ATOM 431 CE1 PHE A 28 -2.947 4.847 4.237 1.00 0.00 C ATOM 432 CE2 PHE A 28 -1.049 6.092 4.984 1.00 0.00 C ATOM 433 CZ PHE A 28 -2.410 6.002 4.761 1.00 0.00 C ATOM 0 H PHE A 28 1.311 0.543 3.427 1.00 0.00 H new ATOM 0 HA PHE A 28 0.302 1.868 5.804 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.173 3.053 3.786 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -0.105 2.337 2.825 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -2.551 2.879 3.525 1.00 0.00 H new ATOM 0 HD2 PHE A 28 0.833 5.099 4.857 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -4.010 4.776 4.061 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.627 6.998 5.393 1.00 0.00 H new ATOM 0 HZ PHE A 28 -3.052 6.837 4.998 1.00 0.00 H new ATOM 443 N GLY A 29 -1.733 0.448 6.008 1.00 0.00 N ATOM 444 CA GLY A 29 -3.082 -0.037 6.216 1.00 0.00 C ATOM 445 C GLY A 29 -3.529 -1.010 5.153 1.00 0.00 C ATOM 446 O GLY A 29 -3.075 -2.156 5.112 1.00 0.00 O ATOM 0 H GLY A 29 -1.142 0.411 6.838 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -3.142 -0.520 7.191 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -3.768 0.810 6.237 1.00 0.00 H new ATOM 450 N THR A 30 -4.412 -0.542 4.287 1.00 0.00 N ATOM 451 CA THR A 30 -4.937 -1.347 3.207 1.00 0.00 C ATOM 452 C THR A 30 -5.160 -0.505 1.957 1.00 0.00 C ATOM 453 O THR A 30 -5.285 0.718 2.018 1.00 0.00 O ATOM 454 CB THR A 30 -6.253 -2.027 3.618 1.00 0.00 C ATOM 455 OG1 THR A 30 -7.114 -1.082 4.276 1.00 0.00 O ATOM 456 CG2 THR A 30 -5.979 -3.202 4.540 1.00 0.00 C ATOM 0 H THR A 30 -4.783 0.408 4.316 1.00 0.00 H new ATOM 0 HA THR A 30 -4.199 -2.117 2.983 1.00 0.00 H new ATOM 0 HB THR A 30 -6.747 -2.395 2.718 1.00 0.00 H new ATOM 0 HG1 THR A 30 -7.950 -1.524 4.532 1.00 0.00 H new ATOM 0 HG21 THR A 30 -6.922 -3.672 4.821 1.00 0.00 H new ATOM 0 HG22 THR A 30 -5.351 -3.929 4.026 1.00 0.00 H new ATOM 0 HG23 THR A 30 -5.468 -2.850 5.436 1.00 0.00 H new ATOM 464 N CYS A 31 -5.173 -1.184 0.836 1.00 0.00 N ATOM 465 CA CYS A 31 -5.464 -0.602 -0.458 1.00 0.00 C ATOM 466 C CYS A 31 -6.814 -1.094 -0.916 1.00 0.00 C ATOM 467 O CYS A 31 -7.662 -1.398 -0.079 1.00 0.00 O ATOM 468 CB CYS A 31 -4.398 -0.971 -1.477 1.00 0.00 C ATOM 469 SG CYS A 31 -3.247 0.386 -1.858 1.00 0.00 S ATOM 0 H CYS A 31 -4.977 -2.184 0.794 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.472 0.484 -0.368 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -3.830 -1.823 -1.103 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.884 -1.292 -2.398 1.00 0.00 H new ATOM 474 N SER A 32 -7.049 -1.042 -2.223 1.00 0.00 N ATOM 475 CA SER A 32 -8.210 -1.662 -2.831 1.00 0.00 C ATOM 476 C SER A 32 -8.632 -2.925 -2.076 1.00 0.00 C ATOM 477 O SER A 32 -7.999 -3.976 -2.198 1.00 0.00 O ATOM 478 CB SER A 32 -7.852 -2.020 -4.265 1.00 0.00 C ATOM 479 OG SER A 32 -7.152 -0.952 -4.891 1.00 0.00 O ATOM 0 H SER A 32 -6.437 -0.568 -2.887 1.00 0.00 H new ATOM 0 HA SER A 32 -9.047 -0.965 -2.798 1.00 0.00 H new ATOM 0 HB2 SER A 32 -7.238 -2.920 -4.278 1.00 0.00 H new ATOM 0 HB3 SER A 32 -8.759 -2.245 -4.826 1.00 0.00 H new ATOM 0 HG SER A 32 -6.187 -1.087 -4.786 1.00 0.00 H new ATOM 485 N TRP A 33 -9.727 -2.795 -1.316 1.00 0.00 N ATOM 486 CA TRP A 33 -10.241 -3.857 -0.447 1.00 0.00 C ATOM 487 C TRP A 33 -9.183 -4.328 0.557 1.00 0.00 C ATOM 488 O TRP A 33 -8.004 -3.998 0.449 1.00 0.00 O ATOM 489 CB TRP A 33 -10.763 -5.022 -1.290 1.00 0.00 C ATOM 490 CG TRP A 33 -11.731 -4.569 -2.341 1.00 0.00 C ATOM 491 CD1 TRP A 33 -11.646 -4.791 -3.684 1.00 0.00 C ATOM 492 CD2 TRP A 33 -12.912 -3.779 -2.138 1.00 0.00 C ATOM 493 NE1 TRP A 33 -12.709 -4.200 -4.324 1.00 0.00 N ATOM 494 CE2 TRP A 33 -13.499 -3.576 -3.398 1.00 0.00 C ATOM 495 CE3 TRP A 33 -13.534 -3.231 -1.011 1.00 0.00 C ATOM 496 CZ2 TRP A 33 -14.673 -2.845 -3.565 1.00 0.00 C ATOM 497 CZ3 TRP A 33 -14.696 -2.504 -1.177 1.00 0.00 C ATOM 498 CH2 TRP A 33 -15.256 -2.321 -2.448 1.00 0.00 C ATOM 0 H TRP A 33 -10.285 -1.941 -1.288 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.070 -3.450 0.132 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -9.924 -5.529 -1.766 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -11.249 -5.750 -0.640 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -10.860 -5.348 -4.172 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -12.881 -4.223 -5.329 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -13.112 -3.374 -0.027 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -15.106 -2.698 -4.543 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -15.180 -2.070 -0.315 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -16.169 -1.753 -2.546 1.00 0.00 H new ATOM 509 N ARG A 34 -9.603 -5.099 1.549 1.00 0.00 N ATOM 510 CA ARG A 34 -8.681 -5.589 2.573 1.00 0.00 C ATOM 511 C ARG A 34 -7.827 -6.733 2.028 1.00 0.00 C ATOM 512 O ARG A 34 -7.349 -7.589 2.771 1.00 0.00 O ATOM 513 CB ARG A 34 -9.450 -6.032 3.822 1.00 0.00 C ATOM 514 CG ARG A 34 -10.407 -7.192 3.590 1.00 0.00 C ATOM 515 CD ARG A 34 -11.167 -7.536 4.859 1.00 0.00 C ATOM 516 NE ARG A 34 -10.263 -7.868 5.960 1.00 0.00 N ATOM 517 CZ ARG A 34 -10.564 -7.705 7.248 1.00 0.00 C ATOM 518 NH1 ARG A 34 -11.768 -7.267 7.604 1.00 0.00 N ATOM 519 NH2 ARG A 34 -9.665 -7.994 8.180 1.00 0.00 N ATOM 0 H ARG A 34 -10.570 -5.400 1.670 1.00 0.00 H new ATOM 0 HA ARG A 34 -8.015 -4.773 2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.734 -6.316 4.593 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -10.014 -5.183 4.207 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -11.111 -6.934 2.799 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -9.850 -8.064 3.248 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -11.795 -6.693 5.146 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -11.832 -8.378 4.668 1.00 0.00 H new ATOM 0 HE ARG A 34 -9.345 -8.248 5.728 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -12.465 -7.055 6.890 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.995 -7.144 8.591 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -8.744 -8.341 7.910 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -9.895 -7.870 9.166 1.00 0.00 H new ATOM 533 N GLN A 35 -7.650 -6.733 0.716 1.00 0.00 N ATOM 534 CA GLN A 35 -6.906 -7.762 0.021 1.00 0.00 C ATOM 535 C GLN A 35 -5.533 -7.240 -0.369 1.00 0.00 C ATOM 536 O GLN A 35 -4.528 -7.934 -0.225 1.00 0.00 O ATOM 537 CB GLN A 35 -7.678 -8.180 -1.225 1.00 0.00 C ATOM 538 CG GLN A 35 -9.137 -8.489 -0.942 1.00 0.00 C ATOM 539 CD GLN A 35 -9.325 -9.776 -0.161 1.00 0.00 C ATOM 540 OE1 GLN A 35 -9.301 -9.674 1.155 1.00 0.00 O flip ATOM 541 NE2 GLN A 35 -9.484 -10.852 -0.737 1.00 0.00 N flip ATOM 0 H GLN A 35 -8.024 -6.010 0.101 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.777 -8.623 0.677 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.618 -7.384 -1.967 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -7.204 -9.059 -1.662 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.577 -7.663 -0.383 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.678 -8.560 -1.885 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -9.496 -10.888 -1.756 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -9.603 -11.708 -0.195 1.00 0.00 H new ATOM 550 N LYS A 36 -5.491 -5.999 -0.839 1.00 0.00 N ATOM 551 CA LYS A 36 -4.240 -5.398 -1.265 1.00 0.00 C ATOM 552 C LYS A 36 -3.765 -4.425 -0.198 1.00 0.00 C ATOM 553 O LYS A 36 -4.571 -3.712 0.395 1.00 0.00 O ATOM 554 CB LYS A 36 -4.401 -4.664 -2.611 1.00 0.00 C ATOM 555 CG LYS A 36 -5.296 -5.382 -3.610 1.00 0.00 C ATOM 556 CD LYS A 36 -5.238 -4.750 -4.996 1.00 0.00 C ATOM 557 CE LYS A 36 -3.857 -4.871 -5.627 1.00 0.00 C ATOM 558 NZ LYS A 36 -3.850 -4.399 -7.036 1.00 0.00 N ATOM 0 H LYS A 36 -6.307 -5.394 -0.933 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.503 -6.189 -1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.808 -3.671 -2.424 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.416 -4.526 -3.057 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -4.996 -6.428 -3.677 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.324 -5.368 -3.249 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -5.974 -5.228 -5.642 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.512 -3.697 -4.925 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -3.140 -4.291 -5.046 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.531 -5.910 -5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -2.893 -4.497 -7.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -4.515 -4.969 -7.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -4.137 -3.400 -7.069 1.00 0.00 H new ATOM 572 N THR A 37 -2.472 -4.409 0.064 1.00 0.00 N ATOM 573 CA THR A 37 -1.910 -3.485 1.034 1.00 0.00 C ATOM 574 C THR A 37 -1.277 -2.300 0.308 1.00 0.00 C ATOM 575 O THR A 37 -0.781 -2.448 -0.812 1.00 0.00 O ATOM 576 CB THR A 37 -0.860 -4.188 1.920 1.00 0.00 C ATOM 577 OG1 THR A 37 -1.434 -5.370 2.500 1.00 0.00 O ATOM 578 CG2 THR A 37 -0.367 -3.272 3.030 1.00 0.00 C ATOM 0 H THR A 37 -1.790 -5.024 -0.380 1.00 0.00 H new ATOM 0 HA THR A 37 -2.713 -3.127 1.679 1.00 0.00 H new ATOM 0 HB THR A 37 -0.010 -4.452 1.291 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.348 -6.118 1.872 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.371 -3.798 3.635 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.089 -2.384 2.593 1.00 0.00 H new ATOM 0 HG23 THR A 37 -1.207 -2.977 3.658 1.00 0.00 H new ATOM 586 N CYS A 38 -1.331 -1.128 0.925 1.00 0.00 N ATOM 587 CA CYS A 38 -0.745 0.065 0.338 1.00 0.00 C ATOM 588 C CYS A 38 0.736 0.140 0.654 1.00 0.00 C ATOM 589 O CYS A 38 1.147 -0.110 1.786 1.00 0.00 O ATOM 590 CB CYS A 38 -1.446 1.318 0.859 1.00 0.00 C ATOM 591 SG CYS A 38 -0.628 2.874 0.377 1.00 0.00 S ATOM 0 H CYS A 38 -1.775 -0.979 1.831 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.875 0.010 -0.743 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.472 1.329 0.491 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.498 1.268 1.947 1.00 0.00 H new ATOM 596 N CYS A 39 1.533 0.471 -0.344 1.00 0.00 N ATOM 597 CA CYS A 39 2.963 0.612 -0.155 1.00 0.00 C ATOM 598 C CYS A 39 3.395 2.037 -0.454 1.00 0.00 C ATOM 599 O CYS A 39 3.381 2.471 -1.609 1.00 0.00 O ATOM 600 CB CYS A 39 3.716 -0.372 -1.045 1.00 0.00 C ATOM 601 SG CYS A 39 3.257 -2.113 -0.756 1.00 0.00 S ATOM 0 H CYS A 39 1.213 0.648 -1.296 1.00 0.00 H new ATOM 0 HA CYS A 39 3.201 0.388 0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.527 -0.123 -2.089 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.787 -0.254 -0.878 1.00 0.00 H new ATOM 606 N VAL A 40 3.759 2.761 0.595 1.00 0.00 N ATOM 607 CA VAL A 40 4.195 4.145 0.474 1.00 0.00 C ATOM 608 C VAL A 40 5.456 4.381 1.302 1.00 0.00 C ATOM 609 O VAL A 40 5.528 3.872 2.440 1.00 0.00 O ATOM 610 CB VAL A 40 3.090 5.135 0.904 1.00 0.00 C ATOM 611 CG1 VAL A 40 2.013 5.225 -0.162 1.00 0.00 C ATOM 612 CG2 VAL A 40 2.469 4.711 2.217 1.00 0.00 C ATOM 613 OXT VAL A 40 6.374 5.073 0.814 1.00 0.00 O ATOM 0 H VAL A 40 3.761 2.407 1.552 1.00 0.00 H new ATOM 0 HA VAL A 40 4.415 4.325 -0.578 1.00 0.00 H new ATOM 0 HB VAL A 40 3.550 6.115 1.032 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.243 5.927 0.157 1.00 0.00 H new ATOM 0 HG12 VAL A 40 2.454 5.571 -1.097 1.00 0.00 H new ATOM 0 HG13 VAL A 40 1.568 4.242 -0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.694 5.423 2.500 1.00 0.00 H new ATOM 0 HG22 VAL A 40 2.029 3.720 2.108 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.236 4.684 2.991 1.00 0.00 H new