USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 248 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 9 SER OG : rot 170:sc= 0 USER MOD Set 1.2: A 17 ASN : amide:sc= -2.05 K(o=-2,f=-5.2!) USER MOD Set 2.1: A 10 THR OG1 : rot 180:sc= -0.321 USER MOD Set 2.2: A 14 SER OG : rot 104:sc= 0.0675 USER MOD Single : A 1 LYS N :NH3+ 180:sc= -0.651 (180deg=-0.651) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.002) USER MOD Single : A 8 HIS : no HD1:sc= 0.0826 K(o=0.083,f=-0.85) USER MOD Single : A 11 LYS NZ :NH3+ 170:sc=-0.00687 (180deg=-0.11) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0.16) USER MOD Single : A 34 ASN : amide:sc= -0.0293 X(o=-0.029,f=-0.029) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.609 -3.442 -0.543 1.00 12.44 N ATOM 2 CA LYS A 1 6.356 -4.743 0.064 1.00 73.12 C ATOM 3 C LYS A 1 5.457 -5.594 -0.828 1.00 41.43 C ATOM 4 O LYS A 1 4.717 -6.450 -0.344 1.00 63.51 O ATOM 5 CB LYS A 1 5.709 -4.570 1.440 1.00 23.42 C ATOM 6 CG LYS A 1 6.552 -3.761 2.411 1.00 52.45 C ATOM 7 CD LYS A 1 5.832 -3.548 3.732 1.00 73.44 C ATOM 8 CE LYS A 1 6.710 -2.815 4.734 1.00 51.14 C ATOM 9 NZ LYS A 1 7.563 -3.753 5.514 1.00 2.04 N ATOM 0 H1 LYS A 1 7.223 -2.881 0.082 1.00 12.44 H new ATOM 0 H2 LYS A 1 7.078 -3.573 -1.462 1.00 12.44 H new ATOM 0 H3 LYS A 1 5.707 -2.943 -0.682 1.00 12.44 H new ATOM 0 HA LYS A 1 7.312 -5.254 0.180 1.00 73.12 H new ATOM 0 HB2 LYS A 1 4.742 -4.083 1.319 1.00 23.42 H new ATOM 0 HB3 LYS A 1 5.519 -5.554 1.869 1.00 23.42 H new ATOM 0 HG2 LYS A 1 7.497 -4.275 2.589 1.00 52.45 H new ATOM 0 HG3 LYS A 1 6.793 -2.795 1.967 1.00 52.45 H new ATOM 0 HD2 LYS A 1 4.919 -2.978 3.562 1.00 73.44 H new ATOM 0 HD3 LYS A 1 5.534 -4.512 4.145 1.00 73.44 H new ATOM 0 HE2 LYS A 1 7.343 -2.101 4.208 1.00 51.14 H new ATOM 0 HE3 LYS A 1 6.082 -2.242 5.416 1.00 51.14 H new ATOM 0 HZ1 LYS A 1 8.146 -3.215 6.186 1.00 2.04 H new ATOM 0 HZ2 LYS A 1 6.959 -4.419 6.036 1.00 2.04 H new ATOM 0 HZ3 LYS A 1 8.181 -4.282 4.865 1.00 2.04 H new ATOM 23 N TYR A 2 5.527 -5.352 -2.133 1.00 25.34 N ATOM 24 CA TYR A 2 4.719 -6.096 -3.092 1.00 45.31 C ATOM 25 C TYR A 2 5.335 -6.033 -4.487 1.00 13.22 C ATOM 26 O TYR A 2 6.385 -5.422 -4.688 1.00 30.55 O ATOM 27 CB TYR A 2 3.294 -5.543 -3.126 1.00 75.21 C ATOM 28 CG TYR A 2 3.220 -4.045 -2.934 1.00 72.22 C ATOM 29 CD1 TYR A 2 3.195 -3.488 -1.662 1.00 24.24 C ATOM 30 CD2 TYR A 2 3.176 -3.187 -4.026 1.00 14.20 C ATOM 31 CE1 TYR A 2 3.127 -2.120 -1.482 1.00 23.31 C ATOM 32 CE2 TYR A 2 3.109 -1.817 -3.856 1.00 31.44 C ATOM 33 CZ TYR A 2 3.084 -1.289 -2.582 1.00 24.12 C ATOM 34 OH TYR A 2 3.018 0.074 -2.407 1.00 10.22 O ATOM 0 H TYR A 2 6.135 -4.647 -2.550 1.00 25.34 H new ATOM 0 HA TYR A 2 4.690 -7.138 -2.774 1.00 45.31 H new ATOM 0 HB2 TYR A 2 2.836 -5.801 -4.081 1.00 75.21 H new ATOM 0 HB3 TYR A 2 2.706 -6.030 -2.348 1.00 75.21 H new ATOM 0 HD1 TYR A 2 3.229 -4.136 -0.798 1.00 24.24 H new ATOM 0 HD2 TYR A 2 3.194 -3.598 -5.025 1.00 14.20 H new ATOM 0 HE1 TYR A 2 3.108 -1.704 -0.486 1.00 23.31 H new ATOM 0 HE2 TYR A 2 3.076 -1.164 -4.716 1.00 31.44 H new ATOM 0 HH TYR A 2 2.996 0.515 -3.282 1.00 10.22 H new ATOM 44 N TYR A 3 4.672 -6.668 -5.447 1.00 43.43 N ATOM 45 CA TYR A 3 5.153 -6.686 -6.824 1.00 23.44 C ATOM 46 C TYR A 3 4.549 -5.539 -7.628 1.00 21.24 C ATOM 47 O TYR A 3 4.220 -5.695 -8.803 1.00 22.22 O ATOM 48 CB TYR A 3 4.814 -8.023 -7.486 1.00 41.54 C ATOM 49 CG TYR A 3 3.367 -8.428 -7.325 1.00 34.53 C ATOM 50 CD1 TYR A 3 2.397 -7.988 -8.218 1.00 5.02 C ATOM 51 CD2 TYR A 3 2.968 -9.251 -6.279 1.00 31.42 C ATOM 52 CE1 TYR A 3 1.074 -8.356 -8.074 1.00 14.42 C ATOM 53 CE2 TYR A 3 1.647 -9.625 -6.128 1.00 34.31 C ATOM 54 CZ TYR A 3 0.703 -9.175 -7.028 1.00 3.33 C ATOM 55 OH TYR A 3 -0.614 -9.544 -6.880 1.00 11.21 O ATOM 0 H TYR A 3 3.801 -7.177 -5.298 1.00 43.43 H new ATOM 0 HA TYR A 3 6.236 -6.561 -6.806 1.00 23.44 H new ATOM 0 HB2 TYR A 3 5.050 -7.963 -8.549 1.00 41.54 H new ATOM 0 HB3 TYR A 3 5.450 -8.800 -7.062 1.00 41.54 H new ATOM 0 HD1 TYR A 3 2.683 -7.347 -9.039 1.00 5.02 H new ATOM 0 HD2 TYR A 3 3.704 -9.604 -5.572 1.00 31.42 H new ATOM 0 HE1 TYR A 3 0.333 -8.004 -8.777 1.00 14.42 H new ATOM 0 HE2 TYR A 3 1.355 -10.266 -5.310 1.00 34.31 H new ATOM 0 HH TYR A 3 -0.705 -10.123 -6.095 1.00 11.21 H new ATOM 65 N GLY A 4 4.406 -4.385 -6.984 1.00 5.52 N ATOM 66 CA GLY A 4 3.843 -3.227 -7.653 1.00 12.30 C ATOM 67 C GLY A 4 4.671 -1.975 -7.443 1.00 24.03 C ATOM 68 O GLY A 4 4.799 -1.149 -8.345 1.00 45.30 O ATOM 0 H GLY A 4 4.670 -4.231 -6.011 1.00 5.52 H new ATOM 0 HA2 GLY A 4 3.764 -3.431 -8.721 1.00 12.30 H new ATOM 0 HA3 GLY A 4 2.831 -3.055 -7.285 1.00 12.30 H new ATOM 72 N ASN A 5 5.235 -1.834 -6.247 1.00 55.11 N ATOM 73 CA ASN A 5 6.053 -0.672 -5.920 1.00 65.23 C ATOM 74 C ASN A 5 7.459 -0.818 -6.496 1.00 31.35 C ATOM 75 O ASN A 5 8.301 -1.519 -5.935 1.00 53.12 O ATOM 76 CB ASN A 5 6.128 -0.485 -4.404 1.00 30.14 C ATOM 77 CG ASN A 5 7.121 0.588 -4.001 1.00 41.15 C ATOM 78 OD1 ASN A 5 7.107 1.695 -4.539 1.00 51.43 O ATOM 79 ND2 ASN A 5 7.990 0.264 -3.051 1.00 61.32 N ATOM 0 H ASN A 5 5.140 -2.510 -5.489 1.00 55.11 H new ATOM 0 HA ASN A 5 5.586 0.207 -6.365 1.00 65.23 H new ATOM 0 HB2 ASN A 5 5.141 -0.223 -4.024 1.00 30.14 H new ATOM 0 HB3 ASN A 5 6.409 -1.429 -3.938 1.00 30.14 H new ATOM 0 HD21 ASN A 5 8.683 0.945 -2.739 1.00 61.32 H new ATOM 0 HD22 ASN A 5 7.965 -0.666 -2.633 1.00 61.32 H new ATOM 86 N GLY A 6 7.705 -0.150 -7.619 1.00 23.53 N ATOM 87 CA GLY A 6 9.010 -0.218 -8.251 1.00 73.52 C ATOM 88 C GLY A 6 8.928 -0.119 -9.762 1.00 35.35 C ATOM 89 O GLY A 6 9.425 -0.989 -10.476 1.00 61.52 O ATOM 0 H GLY A 6 7.025 0.437 -8.102 1.00 23.53 H new ATOM 0 HA2 GLY A 6 9.637 0.588 -7.871 1.00 73.52 H new ATOM 0 HA3 GLY A 6 9.495 -1.155 -7.977 1.00 73.52 H new ATOM 93 N VAL A 7 8.296 0.944 -10.250 1.00 21.32 N ATOM 94 CA VAL A 7 8.150 1.153 -11.685 1.00 54.42 C ATOM 95 C VAL A 7 9.477 1.550 -12.321 1.00 23.20 C ATOM 96 O VAL A 7 9.770 1.176 -13.457 1.00 40.13 O ATOM 97 CB VAL A 7 7.102 2.241 -11.990 1.00 22.15 C ATOM 98 CG1 VAL A 7 5.727 1.808 -11.505 1.00 53.15 C ATOM 99 CG2 VAL A 7 7.508 3.563 -11.356 1.00 31.03 C ATOM 0 H VAL A 7 7.877 1.673 -9.673 1.00 21.32 H new ATOM 0 HA VAL A 7 7.816 0.207 -12.110 1.00 54.42 H new ATOM 0 HB VAL A 7 7.052 2.382 -13.070 1.00 22.15 H new ATOM 0 HG11 VAL A 7 5.000 2.589 -11.729 1.00 53.15 H new ATOM 0 HG12 VAL A 7 5.437 0.886 -12.009 1.00 53.15 H new ATOM 0 HG13 VAL A 7 5.758 1.638 -10.429 1.00 53.15 H new ATOM 0 HG21 VAL A 7 6.757 4.320 -11.581 1.00 31.03 H new ATOM 0 HG22 VAL A 7 7.586 3.440 -10.276 1.00 31.03 H new ATOM 0 HG23 VAL A 7 8.472 3.878 -11.756 1.00 31.03 H new ATOM 109 N HIS A 8 10.279 2.309 -11.580 1.00 74.13 N ATOM 110 CA HIS A 8 11.577 2.756 -12.071 1.00 64.23 C ATOM 111 C HIS A 8 12.633 1.671 -11.880 1.00 2.25 C ATOM 112 O HIS A 8 13.676 1.684 -12.533 1.00 41.13 O ATOM 113 CB HIS A 8 12.006 4.034 -11.351 1.00 2.41 C ATOM 114 CG HIS A 8 12.287 3.835 -9.893 1.00 40.13 C ATOM 115 ND1 HIS A 8 11.294 3.743 -8.941 1.00 71.12 N ATOM 116 CD2 HIS A 8 13.458 3.709 -9.227 1.00 22.44 C ATOM 117 CE1 HIS A 8 11.842 3.570 -7.752 1.00 10.13 C ATOM 118 NE2 HIS A 8 13.155 3.545 -7.897 1.00 55.24 N ATOM 0 H HIS A 8 10.052 2.627 -10.638 1.00 74.13 H new ATOM 0 HA HIS A 8 11.483 2.963 -13.137 1.00 64.23 H new ATOM 0 HB2 HIS A 8 12.899 4.431 -11.834 1.00 2.41 H new ATOM 0 HB3 HIS A 8 11.223 4.784 -11.463 1.00 2.41 H new ATOM 0 HD2 HIS A 8 14.447 3.733 -9.660 1.00 22.44 H new ATOM 0 HE1 HIS A 8 11.308 3.467 -6.819 1.00 10.13 H new ATOM 0 HE2 HIS A 8 13.833 3.424 -7.145 1.00 55.24 H new ATOM 126 N SER A 9 12.355 0.734 -10.978 1.00 45.44 N ATOM 127 CA SER A 9 13.283 -0.355 -10.697 1.00 43.23 C ATOM 128 C SER A 9 13.359 -1.321 -11.875 1.00 63.42 C ATOM 129 O SER A 9 14.301 -2.106 -11.991 1.00 22.44 O ATOM 130 CB SER A 9 12.855 -1.105 -9.434 1.00 40.34 C ATOM 131 OG SER A 9 13.127 -0.342 -8.271 1.00 52.15 O ATOM 0 H SER A 9 11.495 0.708 -10.430 1.00 45.44 H new ATOM 0 HA SER A 9 14.272 0.075 -10.538 1.00 43.23 H new ATOM 0 HB2 SER A 9 11.790 -1.330 -9.484 1.00 40.34 H new ATOM 0 HB3 SER A 9 13.380 -2.059 -9.378 1.00 40.34 H new ATOM 0 HG SER A 9 12.703 -0.765 -7.496 1.00 52.15 H new ATOM 137 N THR A 10 12.360 -1.259 -12.750 1.00 14.25 N ATOM 138 CA THR A 10 12.311 -2.128 -13.918 1.00 71.03 C ATOM 139 C THR A 10 13.533 -1.924 -14.807 1.00 13.13 C ATOM 140 O THR A 10 13.915 -2.812 -15.568 1.00 62.43 O ATOM 141 CB THR A 10 11.038 -1.880 -14.750 1.00 64.11 C ATOM 142 OG1 THR A 10 10.902 -2.895 -15.751 1.00 33.32 O ATOM 143 CG2 THR A 10 11.083 -0.511 -15.412 1.00 34.20 C ATOM 0 H THR A 10 11.573 -0.615 -12.671 1.00 14.25 H new ATOM 0 HA THR A 10 12.301 -3.153 -13.549 1.00 71.03 H new ATOM 0 HB THR A 10 10.179 -1.914 -14.079 1.00 64.11 H new ATOM 0 HG1 THR A 10 10.090 -2.731 -16.275 1.00 33.32 H new ATOM 0 HG21 THR A 10 10.174 -0.358 -15.994 1.00 34.20 H new ATOM 0 HG22 THR A 10 11.158 0.261 -14.646 1.00 34.20 H new ATOM 0 HG23 THR A 10 11.949 -0.454 -16.071 1.00 34.20 H new ATOM 151 N LYS A 11 14.143 -0.748 -14.704 1.00 60.13 N ATOM 152 CA LYS A 11 15.324 -0.427 -15.497 1.00 11.11 C ATOM 153 C LYS A 11 16.417 -1.471 -15.293 1.00 10.15 C ATOM 154 O LYS A 11 16.823 -2.151 -16.235 1.00 1.12 O ATOM 155 CB LYS A 11 15.852 0.960 -15.124 1.00 23.05 C ATOM 156 CG LYS A 11 16.766 1.566 -16.174 1.00 63.15 C ATOM 157 CD LYS A 11 18.211 1.144 -15.967 1.00 62.11 C ATOM 158 CE LYS A 11 19.124 1.742 -17.027 1.00 21.33 C ATOM 159 NZ LYS A 11 19.210 3.224 -16.913 1.00 31.03 N ATOM 0 H LYS A 11 13.839 -0.001 -14.079 1.00 60.13 H new ATOM 0 HA LYS A 11 15.037 -0.429 -16.548 1.00 11.11 H new ATOM 0 HB2 LYS A 11 15.007 1.629 -14.960 1.00 23.05 H new ATOM 0 HB3 LYS A 11 16.392 0.892 -14.180 1.00 23.05 H new ATOM 0 HG2 LYS A 11 16.435 1.259 -17.166 1.00 63.15 H new ATOM 0 HG3 LYS A 11 16.695 2.653 -16.136 1.00 63.15 H new ATOM 0 HD2 LYS A 11 18.545 1.459 -14.978 1.00 62.11 H new ATOM 0 HD3 LYS A 11 18.281 0.057 -15.996 1.00 62.11 H new ATOM 0 HE2 LYS A 11 20.121 1.312 -16.932 1.00 21.33 H new ATOM 0 HE3 LYS A 11 18.755 1.475 -18.017 1.00 21.33 H new ATOM 0 HZ1 LYS A 11 19.965 3.577 -17.536 1.00 31.03 H new ATOM 0 HZ2 LYS A 11 18.303 3.647 -17.195 1.00 31.03 H new ATOM 0 HZ3 LYS A 11 19.423 3.485 -15.929 1.00 31.03 H new ATOM 173 N SER A 12 16.888 -1.594 -14.056 1.00 1.43 N ATOM 174 CA SER A 12 17.936 -2.554 -13.728 1.00 52.54 C ATOM 175 C SER A 12 17.412 -3.983 -13.825 1.00 30.23 C ATOM 176 O SER A 12 18.096 -4.875 -14.326 1.00 0.43 O ATOM 177 CB SER A 12 18.477 -2.290 -12.322 1.00 31.21 C ATOM 178 OG SER A 12 19.465 -3.243 -11.969 1.00 42.41 O ATOM 0 H SER A 12 16.560 -1.041 -13.264 1.00 1.43 H new ATOM 0 HA SER A 12 18.745 -2.433 -14.448 1.00 52.54 H new ATOM 0 HB2 SER A 12 18.901 -1.287 -12.274 1.00 31.21 H new ATOM 0 HB3 SER A 12 17.660 -2.325 -11.602 1.00 31.21 H new ATOM 0 HG SER A 12 19.796 -3.052 -11.067 1.00 42.41 H new ATOM 184 N GLY A 13 16.192 -4.194 -13.340 1.00 12.20 N ATOM 185 CA GLY A 13 15.596 -5.516 -13.380 1.00 73.41 C ATOM 186 C GLY A 13 14.201 -5.542 -12.788 1.00 12.24 C ATOM 187 O GLY A 13 14.035 -5.465 -11.570 1.00 74.03 O ATOM 0 H GLY A 13 15.606 -3.472 -12.920 1.00 12.20 H new ATOM 0 HA2 GLY A 13 15.555 -5.862 -14.413 1.00 73.41 H new ATOM 0 HA3 GLY A 13 16.231 -6.214 -12.835 1.00 73.41 H new ATOM 191 N SER A 14 13.195 -5.648 -13.650 1.00 70.20 N ATOM 192 CA SER A 14 11.807 -5.678 -13.205 1.00 54.23 C ATOM 193 C SER A 14 11.545 -6.894 -12.321 1.00 40.55 C ATOM 194 O SER A 14 11.010 -6.770 -11.220 1.00 34.41 O ATOM 195 CB SER A 14 10.863 -5.696 -14.410 1.00 24.33 C ATOM 196 OG SER A 14 9.617 -5.101 -14.091 1.00 23.51 O ATOM 0 H SER A 14 13.315 -5.715 -14.661 1.00 70.20 H new ATOM 0 HA SER A 14 11.620 -4.778 -12.619 1.00 54.23 H new ATOM 0 HB2 SER A 14 11.321 -5.163 -15.243 1.00 24.33 H new ATOM 0 HB3 SER A 14 10.706 -6.724 -14.737 1.00 24.33 H new ATOM 0 HG SER A 14 9.570 -4.207 -14.489 1.00 23.51 H new ATOM 202 N SER A 15 11.927 -8.068 -12.813 1.00 50.12 N ATOM 203 CA SER A 15 11.731 -9.308 -12.071 1.00 11.30 C ATOM 204 C SER A 15 12.629 -9.351 -10.838 1.00 51.34 C ATOM 205 O SER A 15 12.235 -9.855 -9.787 1.00 25.24 O ATOM 206 CB SER A 15 12.017 -10.514 -12.967 1.00 64.11 C ATOM 207 OG SER A 15 11.340 -11.668 -12.500 1.00 65.24 O ATOM 0 H SER A 15 12.374 -8.187 -13.722 1.00 50.12 H new ATOM 0 HA SER A 15 10.692 -9.346 -11.744 1.00 11.30 H new ATOM 0 HB2 SER A 15 11.706 -10.294 -13.988 1.00 64.11 H new ATOM 0 HB3 SER A 15 13.090 -10.704 -12.995 1.00 64.11 H new ATOM 0 HG SER A 15 11.538 -12.425 -13.090 1.00 65.24 H new ATOM 213 N VAL A 16 13.839 -8.817 -10.976 1.00 73.54 N ATOM 214 CA VAL A 16 14.794 -8.793 -9.875 1.00 73.20 C ATOM 215 C VAL A 16 14.371 -7.795 -8.803 1.00 43.43 C ATOM 216 O VAL A 16 14.744 -7.925 -7.638 1.00 52.31 O ATOM 217 CB VAL A 16 16.209 -8.434 -10.367 1.00 35.13 C ATOM 218 CG1 VAL A 16 17.217 -8.570 -9.236 1.00 43.33 C ATOM 219 CG2 VAL A 16 16.599 -9.308 -11.549 1.00 22.53 C ATOM 0 H VAL A 16 14.181 -8.395 -11.840 1.00 73.54 H new ATOM 0 HA VAL A 16 14.810 -9.796 -9.447 1.00 73.20 H new ATOM 0 HB VAL A 16 16.208 -7.395 -10.698 1.00 35.13 H new ATOM 0 HG11 VAL A 16 18.211 -8.313 -9.602 1.00 43.33 H new ATOM 0 HG12 VAL A 16 16.944 -7.898 -8.423 1.00 43.33 H new ATOM 0 HG13 VAL A 16 17.219 -9.597 -8.872 1.00 43.33 H new ATOM 0 HG21 VAL A 16 17.601 -9.041 -11.884 1.00 22.53 H new ATOM 0 HG22 VAL A 16 16.584 -10.355 -11.248 1.00 22.53 H new ATOM 0 HG23 VAL A 16 15.891 -9.155 -12.364 1.00 22.53 H new ATOM 229 N ASN A 17 13.591 -6.797 -9.206 1.00 75.43 N ATOM 230 CA ASN A 17 13.117 -5.775 -8.280 1.00 33.40 C ATOM 231 C ASN A 17 12.092 -6.354 -7.309 1.00 71.12 C ATOM 232 O ASN A 17 12.270 -6.291 -6.093 1.00 32.32 O ATOM 233 CB ASN A 17 12.502 -4.605 -9.050 1.00 40.02 C ATOM 234 CG ASN A 17 11.699 -3.682 -8.155 1.00 12.45 C ATOM 235 OD1 ASN A 17 10.558 -3.336 -8.464 1.00 23.24 O ATOM 236 ND2 ASN A 17 12.292 -3.277 -7.038 1.00 25.13 N ATOM 0 H ASN A 17 13.274 -6.674 -10.168 1.00 75.43 H new ATOM 0 HA ASN A 17 13.972 -5.415 -7.707 1.00 33.40 H new ATOM 0 HB2 ASN A 17 13.295 -4.036 -9.536 1.00 40.02 H new ATOM 0 HB3 ASN A 17 11.858 -4.992 -9.840 1.00 40.02 H new ATOM 0 HD21 ASN A 17 11.801 -2.654 -6.397 1.00 25.13 H new ATOM 0 HD22 ASN A 17 13.239 -3.588 -6.821 1.00 25.13 H new ATOM 243 N TRP A 18 11.020 -6.917 -7.855 1.00 64.44 N ATOM 244 CA TRP A 18 9.967 -7.508 -7.038 1.00 20.23 C ATOM 245 C TRP A 18 10.548 -8.495 -6.031 1.00 41.10 C ATOM 246 O TRP A 18 10.365 -8.345 -4.824 1.00 11.12 O ATOM 247 CB TRP A 18 8.939 -8.212 -7.925 1.00 15.33 C ATOM 248 CG TRP A 18 8.518 -7.395 -9.109 1.00 64.33 C ATOM 249 CD1 TRP A 18 8.431 -7.817 -10.405 1.00 53.44 C ATOM 250 CD2 TRP A 18 8.131 -6.017 -9.106 1.00 51.02 C ATOM 251 NE1 TRP A 18 8.012 -6.783 -11.208 1.00 61.03 N ATOM 252 CE2 TRP A 18 7.820 -5.669 -10.435 1.00 44.43 C ATOM 253 CE3 TRP A 18 8.014 -5.044 -8.110 1.00 50.11 C ATOM 254 CZ2 TRP A 18 7.403 -4.389 -10.791 1.00 13.11 C ATOM 255 CZ3 TRP A 18 7.600 -3.774 -8.465 1.00 35.33 C ATOM 256 CH2 TRP A 18 7.297 -3.456 -9.795 1.00 41.13 C ATOM 0 H TRP A 18 10.857 -6.977 -8.860 1.00 64.44 H new ATOM 0 HA TRP A 18 9.474 -6.705 -6.489 1.00 20.23 H new ATOM 0 HB2 TRP A 18 9.357 -9.156 -8.274 1.00 15.33 H new ATOM 0 HB3 TRP A 18 8.060 -8.454 -7.328 1.00 15.33 H new ATOM 0 HD1 TRP A 18 8.658 -8.816 -10.748 1.00 53.44 H new ATOM 0 HE1 TRP A 18 7.868 -6.837 -12.216 1.00 61.03 H new ATOM 0 HE3 TRP A 18 8.243 -5.280 -7.081 1.00 50.11 H new ATOM 0 HZ2 TRP A 18 7.171 -4.141 -11.816 1.00 13.11 H new ATOM 0 HZ3 TRP A 18 7.509 -3.014 -7.704 1.00 35.33 H new ATOM 0 HH2 TRP A 18 6.973 -2.455 -10.039 1.00 41.13 H new ATOM 267 N GLY A 19 11.250 -9.505 -6.536 1.00 43.11 N ATOM 268 CA GLY A 19 11.847 -10.501 -5.666 1.00 64.32 C ATOM 269 C GLY A 19 12.689 -9.882 -4.568 1.00 21.51 C ATOM 270 O GLY A 19 12.631 -10.312 -3.416 1.00 73.24 O ATOM 0 H GLY A 19 11.416 -9.651 -7.532 1.00 43.11 H new ATOM 0 HA2 GLY A 19 11.059 -11.106 -5.218 1.00 64.32 H new ATOM 0 HA3 GLY A 19 12.467 -11.173 -6.260 1.00 64.32 H new ATOM 274 N GLU A 20 13.475 -8.872 -4.925 1.00 41.41 N ATOM 275 CA GLU A 20 14.334 -8.195 -3.960 1.00 62.04 C ATOM 276 C GLU A 20 13.507 -7.568 -2.842 1.00 4.52 C ATOM 277 O GLU A 20 13.972 -7.438 -1.710 1.00 3.12 O ATOM 278 CB GLU A 20 15.171 -7.119 -4.656 1.00 22.32 C ATOM 279 CG GLU A 20 16.494 -7.633 -5.198 1.00 24.44 C ATOM 280 CD GLU A 20 17.345 -6.532 -5.800 1.00 62.44 C ATOM 281 OE1 GLU A 20 16.868 -5.858 -6.737 1.00 31.41 O ATOM 282 OE2 GLU A 20 18.489 -6.345 -5.335 1.00 12.03 O ATOM 0 H GLU A 20 13.535 -8.504 -5.875 1.00 41.41 H new ATOM 0 HA GLU A 20 15.001 -8.937 -3.522 1.00 62.04 H new ATOM 0 HB2 GLU A 20 14.592 -6.695 -5.476 1.00 22.32 H new ATOM 0 HB3 GLU A 20 15.366 -6.310 -3.952 1.00 22.32 H new ATOM 0 HG2 GLU A 20 17.048 -8.117 -4.394 1.00 24.44 H new ATOM 0 HG3 GLU A 20 16.301 -8.393 -5.955 1.00 24.44 H new ATOM 289 N ALA A 21 12.279 -7.179 -3.168 1.00 70.43 N ATOM 290 CA ALA A 21 11.387 -6.567 -2.192 1.00 35.00 C ATOM 291 C ALA A 21 10.967 -7.572 -1.125 1.00 24.42 C ATOM 292 O ALA A 21 11.217 -7.371 0.064 1.00 73.30 O ATOM 293 CB ALA A 21 10.162 -5.989 -2.886 1.00 32.51 C ATOM 0 H ALA A 21 11.879 -7.277 -4.101 1.00 70.43 H new ATOM 0 HA ALA A 21 11.928 -5.759 -1.700 1.00 35.00 H new ATOM 0 HB1 ALA A 21 9.504 -5.535 -2.145 1.00 32.51 H new ATOM 0 HB2 ALA A 21 10.475 -5.232 -3.606 1.00 32.51 H new ATOM 0 HB3 ALA A 21 9.629 -6.785 -3.405 1.00 32.51 H new ATOM 299 N PHE A 22 10.329 -8.655 -1.557 1.00 13.14 N ATOM 300 CA PHE A 22 9.873 -9.691 -0.637 1.00 62.34 C ATOM 301 C PHE A 22 11.052 -10.323 0.098 1.00 51.33 C ATOM 302 O PHE A 22 10.937 -10.710 1.260 1.00 33.14 O ATOM 303 CB PHE A 22 9.094 -10.768 -1.395 1.00 61.33 C ATOM 304 CG PHE A 22 7.966 -10.222 -2.222 1.00 55.30 C ATOM 305 CD1 PHE A 22 6.720 -10.000 -1.657 1.00 52.13 C ATOM 306 CD2 PHE A 22 8.150 -9.929 -3.564 1.00 24.33 C ATOM 307 CE1 PHE A 22 5.680 -9.498 -2.416 1.00 55.12 C ATOM 308 CE2 PHE A 22 7.114 -9.427 -4.327 1.00 51.45 C ATOM 309 CZ PHE A 22 5.877 -9.210 -3.752 1.00 41.35 C ATOM 0 H PHE A 22 10.116 -8.838 -2.538 1.00 13.14 H new ATOM 0 HA PHE A 22 9.216 -9.226 0.098 1.00 62.34 H new ATOM 0 HB2 PHE A 22 9.780 -11.312 -2.045 1.00 61.33 H new ATOM 0 HB3 PHE A 22 8.695 -11.487 -0.680 1.00 61.33 H new ATOM 0 HD1 PHE A 22 6.560 -10.222 -0.612 1.00 52.13 H new ATOM 0 HD2 PHE A 22 9.115 -10.095 -4.019 1.00 24.33 H new ATOM 0 HE1 PHE A 22 4.713 -9.331 -1.964 1.00 55.12 H new ATOM 0 HE2 PHE A 22 7.271 -9.204 -5.372 1.00 51.45 H new ATOM 0 HZ PHE A 22 5.066 -8.816 -4.346 1.00 41.35 H new ATOM 319 N SER A 23 12.185 -10.423 -0.590 1.00 21.32 N ATOM 320 CA SER A 23 13.384 -11.011 -0.005 1.00 23.52 C ATOM 321 C SER A 23 13.753 -10.310 1.299 1.00 32.31 C ATOM 322 O SER A 23 14.328 -10.917 2.202 1.00 60.21 O ATOM 323 CB SER A 23 14.552 -10.927 -0.990 1.00 32.31 C ATOM 324 OG SER A 23 15.589 -11.823 -0.629 1.00 70.13 O ATOM 0 H SER A 23 12.298 -10.105 -1.552 1.00 21.32 H new ATOM 0 HA SER A 23 13.175 -12.059 0.212 1.00 23.52 H new ATOM 0 HB2 SER A 23 14.201 -11.158 -1.996 1.00 32.31 H new ATOM 0 HB3 SER A 23 14.939 -9.908 -1.014 1.00 32.31 H new ATOM 0 HG SER A 23 16.323 -11.751 -1.275 1.00 70.13 H new ATOM 330 N ALA A 24 13.417 -9.028 1.389 1.00 13.43 N ATOM 331 CA ALA A 24 13.710 -8.243 2.582 1.00 33.23 C ATOM 332 C ALA A 24 13.110 -8.891 3.826 1.00 42.30 C ATOM 333 O ALA A 24 13.736 -8.923 4.884 1.00 4.54 O ATOM 334 CB ALA A 24 13.189 -6.823 2.421 1.00 13.22 C ATOM 0 H ALA A 24 12.941 -8.510 0.650 1.00 13.43 H new ATOM 0 HA ALA A 24 14.792 -8.209 2.708 1.00 33.23 H new ATOM 0 HB1 ALA A 24 13.415 -6.249 3.319 1.00 13.22 H new ATOM 0 HB2 ALA A 24 13.668 -6.355 1.561 1.00 13.22 H new ATOM 0 HB3 ALA A 24 12.110 -6.847 2.267 1.00 13.22 H new ATOM 340 N GLY A 25 11.892 -9.406 3.691 1.00 52.13 N ATOM 341 CA GLY A 25 11.228 -10.045 4.812 1.00 51.12 C ATOM 342 C GLY A 25 11.651 -11.490 4.989 1.00 11.44 C ATOM 343 O GLY A 25 11.729 -11.988 6.113 1.00 43.45 O ATOM 0 H GLY A 25 11.353 -9.392 2.825 1.00 52.13 H new ATOM 0 HA2 GLY A 25 11.448 -9.491 5.725 1.00 51.12 H new ATOM 0 HA3 GLY A 25 10.149 -10.001 4.664 1.00 51.12 H new ATOM 347 N VAL A 26 11.923 -12.166 3.878 1.00 42.21 N ATOM 348 CA VAL A 26 12.340 -13.563 3.915 1.00 11.54 C ATOM 349 C VAL A 26 13.555 -13.750 4.818 1.00 55.44 C ATOM 350 O VAL A 26 13.747 -14.815 5.405 1.00 1.30 O ATOM 351 CB VAL A 26 12.675 -14.086 2.506 1.00 23.33 C ATOM 352 CG1 VAL A 26 13.128 -15.537 2.569 1.00 1.05 C ATOM 353 CG2 VAL A 26 11.477 -13.933 1.582 1.00 33.02 C ATOM 0 H VAL A 26 11.862 -11.769 2.940 1.00 42.21 H new ATOM 0 HA VAL A 26 11.502 -14.133 4.316 1.00 11.54 H new ATOM 0 HB VAL A 26 13.494 -13.491 2.102 1.00 23.33 H new ATOM 0 HG11 VAL A 26 13.360 -15.890 1.564 1.00 1.05 H new ATOM 0 HG12 VAL A 26 14.017 -15.614 3.195 1.00 1.05 H new ATOM 0 HG13 VAL A 26 12.332 -16.149 2.993 1.00 1.05 H new ATOM 0 HG21 VAL A 26 11.732 -14.308 0.591 1.00 33.02 H new ATOM 0 HG22 VAL A 26 10.636 -14.501 1.979 1.00 33.02 H new ATOM 0 HG23 VAL A 26 11.203 -12.880 1.513 1.00 33.02 H new ATOM 363 N HIS A 27 14.372 -12.707 4.924 1.00 41.20 N ATOM 364 CA HIS A 27 15.569 -12.755 5.756 1.00 31.43 C ATOM 365 C HIS A 27 15.201 -12.916 7.228 1.00 12.23 C ATOM 366 O HIS A 27 15.918 -13.564 7.990 1.00 22.13 O ATOM 367 CB HIS A 27 16.403 -11.489 5.562 1.00 14.42 C ATOM 368 CG HIS A 27 17.784 -11.587 6.133 1.00 33.11 C ATOM 369 ND1 HIS A 27 18.774 -12.368 5.576 1.00 4.20 N ATOM 370 CD2 HIS A 27 18.338 -10.996 7.217 1.00 13.05 C ATOM 371 CE1 HIS A 27 19.878 -12.254 6.294 1.00 35.10 C ATOM 372 NE2 HIS A 27 19.639 -11.427 7.296 1.00 42.22 N ATOM 0 H HIS A 27 14.227 -11.819 4.444 1.00 41.20 H new ATOM 0 HA HIS A 27 16.159 -13.619 5.450 1.00 31.43 H new ATOM 0 HB2 HIS A 27 16.474 -11.271 4.496 1.00 14.42 H new ATOM 0 HB3 HIS A 27 15.886 -10.649 6.026 1.00 14.42 H new ATOM 0 HD2 HIS A 27 17.848 -10.312 7.894 1.00 13.05 H new ATOM 0 HE1 HIS A 27 20.815 -12.752 6.095 1.00 35.10 H new ATOM 0 HE2 HIS A 27 20.312 -11.153 8.012 1.00 42.22 H new ATOM 380 N ARG A 28 14.079 -12.321 7.621 1.00 3.40 N ATOM 381 CA ARG A 28 13.618 -12.396 9.002 1.00 54.02 C ATOM 382 C ARG A 28 13.175 -13.814 9.351 1.00 61.15 C ATOM 383 O ARG A 28 13.677 -14.417 10.300 1.00 1.23 O ATOM 384 CB ARG A 28 12.462 -11.419 9.230 1.00 63.33 C ATOM 385 CG ARG A 28 12.910 -9.977 9.406 1.00 74.45 C ATOM 386 CD ARG A 28 11.862 -9.003 8.891 1.00 42.54 C ATOM 387 NE ARG A 28 10.540 -9.274 9.449 1.00 23.01 N ATOM 388 CZ ARG A 28 9.439 -8.630 9.078 1.00 63.10 C ATOM 389 NH1 ARG A 28 9.502 -7.683 8.153 1.00 54.53 N ATOM 390 NH2 ARG A 28 8.273 -8.934 9.632 1.00 13.05 N ATOM 0 H ARG A 28 13.473 -11.782 7.003 1.00 3.40 H new ATOM 0 HA ARG A 28 14.450 -12.123 9.652 1.00 54.02 H new ATOM 0 HB2 ARG A 28 11.776 -11.477 8.385 1.00 63.33 H new ATOM 0 HB3 ARG A 28 11.905 -11.728 10.114 1.00 63.33 H new ATOM 0 HG2 ARG A 28 13.104 -9.781 10.461 1.00 74.45 H new ATOM 0 HG3 ARG A 28 13.848 -9.819 8.874 1.00 74.45 H new ATOM 0 HD2 ARG A 28 12.159 -7.985 9.142 1.00 42.54 H new ATOM 0 HD3 ARG A 28 11.815 -9.063 7.804 1.00 42.54 H new ATOM 0 HE ARG A 28 10.457 -9.998 10.163 1.00 23.01 H new ATOM 0 HH11 ARG A 28 10.397 -7.447 7.724 1.00 54.53 H new ATOM 0 HH12 ARG A 28 8.655 -7.190 7.870 1.00 54.53 H new ATOM 0 HH21 ARG A 28 8.221 -9.663 10.344 1.00 13.05 H new ATOM 0 HH22 ARG A 28 7.428 -8.439 9.346 1.00 13.05 H new ATOM 404 N LEU A 29 12.232 -14.341 8.577 1.00 25.10 N ATOM 405 CA LEU A 29 11.721 -15.688 8.804 1.00 64.52 C ATOM 406 C LEU A 29 12.831 -16.724 8.654 1.00 61.22 C ATOM 407 O LEU A 29 12.768 -17.805 9.239 1.00 3.21 O ATOM 408 CB LEU A 29 10.586 -15.996 7.826 1.00 12.21 C ATOM 409 CG LEU A 29 11.008 -16.463 6.433 1.00 72.13 C ATOM 410 CD1 LEU A 29 11.126 -17.979 6.391 1.00 13.20 C ATOM 411 CD2 LEU A 29 10.019 -15.974 5.384 1.00 24.21 C ATOM 0 H LEU A 29 11.806 -13.856 7.787 1.00 25.10 H new ATOM 0 HA LEU A 29 11.338 -15.737 9.823 1.00 64.52 H new ATOM 0 HB2 LEU A 29 9.951 -16.764 8.268 1.00 12.21 H new ATOM 0 HB3 LEU A 29 9.974 -15.100 7.717 1.00 12.21 H new ATOM 0 HG LEU A 29 11.986 -16.037 6.209 1.00 72.13 H new ATOM 0 HD11 LEU A 29 11.427 -18.293 5.392 1.00 13.20 H new ATOM 0 HD12 LEU A 29 11.873 -18.306 7.115 1.00 13.20 H new ATOM 0 HD13 LEU A 29 10.163 -18.426 6.637 1.00 13.20 H new ATOM 0 HD21 LEU A 29 10.335 -16.316 4.398 1.00 24.21 H new ATOM 0 HD22 LEU A 29 9.028 -16.371 5.605 1.00 24.21 H new ATOM 0 HD23 LEU A 29 9.984 -14.885 5.396 1.00 24.21 H new ATOM 423 N ALA A 30 13.847 -16.385 7.867 1.00 24.33 N ATOM 424 CA ALA A 30 14.973 -17.284 7.644 1.00 41.21 C ATOM 425 C ALA A 30 15.605 -17.711 8.964 1.00 2.34 C ATOM 426 O ALA A 30 16.116 -18.823 9.088 1.00 74.22 O ATOM 427 CB ALA A 30 16.010 -16.619 6.751 1.00 40.21 C ATOM 0 H ALA A 30 13.913 -15.495 7.373 1.00 24.33 H new ATOM 0 HA ALA A 30 14.599 -18.178 7.145 1.00 41.21 H new ATOM 0 HB1 ALA A 30 16.845 -17.301 6.593 1.00 40.21 H new ATOM 0 HB2 ALA A 30 15.558 -16.370 5.791 1.00 40.21 H new ATOM 0 HB3 ALA A 30 16.371 -15.708 7.229 1.00 40.21 H new ATOM 433 N ASN A 31 15.568 -16.819 9.949 1.00 51.52 N ATOM 434 CA ASN A 31 16.139 -17.103 11.260 1.00 34.13 C ATOM 435 C ASN A 31 15.088 -17.698 12.193 1.00 1.23 C ATOM 436 O ASN A 31 15.414 -18.435 13.123 1.00 60.14 O ATOM 437 CB ASN A 31 16.719 -15.828 11.875 1.00 41.23 C ATOM 438 CG ASN A 31 17.911 -15.303 11.098 1.00 4.13 C ATOM 439 OD1 ASN A 31 17.757 -14.562 10.127 1.00 14.14 O ATOM 440 ND2 ASN A 31 19.110 -15.686 11.524 1.00 75.12 N ATOM 0 H ASN A 31 15.148 -15.893 9.864 1.00 51.52 H new ATOM 0 HA ASN A 31 16.939 -17.832 11.130 1.00 34.13 H new ATOM 0 HB2 ASN A 31 15.946 -15.061 11.911 1.00 41.23 H new ATOM 0 HB3 ASN A 31 17.018 -16.028 12.904 1.00 41.23 H new ATOM 0 HD21 ASN A 31 19.949 -15.365 11.042 1.00 75.12 H new ATOM 0 HD22 ASN A 31 19.191 -16.301 12.333 1.00 75.12 H new ATOM 447 N GLY A 32 13.825 -17.372 11.938 1.00 54.24 N ATOM 448 CA GLY A 32 12.745 -17.882 12.762 1.00 23.45 C ATOM 449 C GLY A 32 11.635 -18.508 11.942 1.00 14.21 C ATOM 450 O GLY A 32 11.818 -19.564 11.339 1.00 64.04 O ATOM 0 H GLY A 32 13.530 -16.763 11.175 1.00 54.24 H new ATOM 0 HA2 GLY A 32 13.141 -18.623 13.457 1.00 23.45 H new ATOM 0 HA3 GLY A 32 12.335 -17.069 13.362 1.00 23.45 H new ATOM 454 N GLY A 33 10.477 -17.855 11.921 1.00 54.42 N ATOM 455 CA GLY A 33 9.348 -18.369 11.167 1.00 64.31 C ATOM 456 C GLY A 33 8.278 -17.321 10.936 1.00 3.35 C ATOM 457 O GLY A 33 7.091 -17.637 10.887 1.00 34.12 O ATOM 0 H GLY A 33 10.300 -16.979 12.413 1.00 54.42 H new ATOM 0 HA2 GLY A 33 9.698 -18.744 10.205 1.00 64.31 H new ATOM 0 HA3 GLY A 33 8.914 -19.215 11.700 1.00 64.31 H new ATOM 461 N ASN A 34 8.700 -16.068 10.797 1.00 71.05 N ATOM 462 CA ASN A 34 7.768 -14.969 10.572 1.00 2.44 C ATOM 463 C ASN A 34 8.383 -13.912 9.660 1.00 61.04 C ATOM 464 O ASN A 34 9.241 -13.137 10.080 1.00 51.32 O ATOM 465 CB ASN A 34 7.365 -14.335 11.905 1.00 13.22 C ATOM 466 CG ASN A 34 6.378 -15.190 12.677 1.00 41.12 C ATOM 467 OD1 ASN A 34 5.257 -15.423 12.226 1.00 74.53 O ATOM 468 ND2 ASN A 34 6.793 -15.661 13.847 1.00 35.11 N ATOM 0 H ASN A 34 9.680 -15.789 10.836 1.00 71.05 H new ATOM 0 HA ASN A 34 6.880 -15.372 10.085 1.00 2.44 H new ATOM 0 HB2 ASN A 34 8.256 -14.175 12.512 1.00 13.22 H new ATOM 0 HB3 ASN A 34 6.925 -13.355 11.720 1.00 13.22 H new ATOM 0 HD21 ASN A 34 6.173 -16.242 14.412 1.00 35.11 H new ATOM 0 HD22 ASN A 34 7.731 -15.442 14.181 1.00 35.11 H new ATOM 475 N GLY A 35 7.937 -13.888 8.407 1.00 3.41 N ATOM 476 CA GLY A 35 8.454 -12.922 7.454 1.00 31.45 C ATOM 477 C GLY A 35 7.388 -12.423 6.499 1.00 22.12 C ATOM 478 O GLY A 35 7.699 -11.902 5.428 1.00 62.53 O ATOM 0 H GLY A 35 7.228 -14.520 8.035 1.00 3.41 H new ATOM 0 HA2 GLY A 35 8.879 -12.076 7.993 1.00 31.45 H new ATOM 0 HA3 GLY A 35 9.264 -13.376 6.884 1.00 31.45 H new ATOM 482 N PHE A 36 6.127 -12.583 6.886 1.00 30.02 N ATOM 483 CA PHE A 36 5.011 -12.147 6.055 1.00 40.10 C ATOM 484 C PHE A 36 4.458 -10.811 6.544 1.00 63.24 C ATOM 485 O PHE A 36 3.895 -10.039 5.768 1.00 61.35 O ATOM 486 CB PHE A 36 3.903 -13.202 6.057 1.00 12.15 C ATOM 487 CG PHE A 36 4.043 -14.222 4.964 1.00 45.32 C ATOM 488 CD1 PHE A 36 3.482 -14.001 3.717 1.00 75.24 C ATOM 489 CD2 PHE A 36 4.738 -15.400 5.183 1.00 60.44 C ATOM 490 CE1 PHE A 36 3.609 -14.938 2.709 1.00 72.42 C ATOM 491 CE2 PHE A 36 4.869 -16.341 4.178 1.00 21.14 C ATOM 492 CZ PHE A 36 4.304 -16.109 2.940 1.00 65.15 C ATOM 0 H PHE A 36 5.852 -13.011 7.770 1.00 30.02 H new ATOM 0 HA PHE A 36 5.378 -12.018 5.037 1.00 40.10 H new ATOM 0 HB2 PHE A 36 3.900 -13.712 7.020 1.00 12.15 H new ATOM 0 HB3 PHE A 36 2.938 -12.704 5.957 1.00 12.15 H new ATOM 0 HD1 PHE A 36 2.939 -13.086 3.530 1.00 75.24 H new ATOM 0 HD2 PHE A 36 5.183 -15.586 6.150 1.00 60.44 H new ATOM 0 HE1 PHE A 36 3.165 -14.755 1.742 1.00 72.42 H new ATOM 0 HE2 PHE A 36 5.413 -17.256 4.361 1.00 21.14 H new ATOM 0 HZ PHE A 36 4.405 -16.842 2.153 1.00 65.15 H new ATOM 502 N TRP A 37 4.623 -10.547 7.835 1.00 42.34 N ATOM 503 CA TRP A 37 4.140 -9.305 8.428 1.00 44.32 C ATOM 504 C TRP A 37 5.176 -8.195 8.286 1.00 42.02 C ATOM 505 O TRP A 37 4.837 -7.050 7.984 1.00 24.34 O ATOM 506 CB TRP A 37 3.803 -9.518 9.904 1.00 34.32 C ATOM 507 CG TRP A 37 2.363 -9.860 10.141 1.00 73.33 C ATOM 508 CD1 TRP A 37 1.559 -10.622 9.341 1.00 41.31 C ATOM 509 CD2 TRP A 37 1.556 -9.451 11.250 1.00 32.14 C ATOM 510 NE1 TRP A 37 0.301 -10.710 9.887 1.00 62.54 N ATOM 511 CE2 TRP A 37 0.274 -10.002 11.059 1.00 55.25 C ATOM 512 CE3 TRP A 37 1.792 -8.675 12.388 1.00 21.23 C ATOM 513 CZ2 TRP A 37 -0.766 -9.799 11.962 1.00 52.20 C ATOM 514 CZ3 TRP A 37 0.759 -8.474 13.284 1.00 70.42 C ATOM 515 CH2 TRP A 37 -0.507 -9.035 13.067 1.00 1.23 C ATOM 0 H TRP A 37 5.087 -11.175 8.491 1.00 42.34 H new ATOM 0 HA TRP A 37 3.237 -9.005 7.896 1.00 44.32 H new ATOM 0 HB2 TRP A 37 4.429 -10.317 10.301 1.00 34.32 H new ATOM 0 HB3 TRP A 37 4.051 -8.614 10.460 1.00 34.32 H new ATOM 0 HD1 TRP A 37 1.867 -11.087 8.416 1.00 41.31 H new ATOM 0 HE1 TRP A 37 -0.485 -11.220 9.485 1.00 62.54 H new ATOM 0 HE3 TRP A 37 2.765 -8.240 12.564 1.00 21.23 H new ATOM 0 HZ2 TRP A 37 -1.743 -10.229 11.796 1.00 52.20 H new ATOM 0 HZ3 TRP A 37 0.930 -7.875 14.166 1.00 70.42 H new ATOM 0 HH2 TRP A 37 -1.294 -8.861 13.786 1.00 1.23 H new TER 526 TRP A 37