USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 268 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ASN : amide:sc= 0.0718 K(o=0.072,f=-4.6!) USER MOD Single : A 1 ASN N :NH3+ 171:sc= -0.637 (180deg=-0.696) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= -0.0395 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -1.81 K(o=-1.8,f=-3.5) USER MOD Single : A 21 SER OG : rot 59:sc= 0.513 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0266 USER MOD Single : A 25 SER OG : rot 132:sc= -0.833 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0157 K(o=-0.016,f=-1.4!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.423 X(o=-0.42,f=-0.013) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.813 0.122 0.424 1.00 10.43 N ATOM 2 CA ASN A 1 -2.524 -0.091 -0.989 1.00 64.20 C ATOM 3 C ASN A 1 -1.031 -0.315 -1.211 1.00 2.11 C ATOM 4 O ASN A 1 -0.481 0.069 -2.243 1.00 52.14 O ATOM 5 CB ASN A 1 -3.000 1.105 -1.815 1.00 43.41 C ATOM 6 CG ASN A 1 -2.171 2.350 -1.561 1.00 61.30 C ATOM 7 OD1 ASN A 1 -1.569 2.502 -0.498 1.00 62.30 O ATOM 8 ND2 ASN A 1 -2.137 3.247 -2.539 1.00 2.50 N ATOM 0 H1 ASN A 1 -3.803 0.422 0.535 1.00 10.43 H new ATOM 0 H2 ASN A 1 -2.659 -0.764 0.947 1.00 10.43 H new ATOM 0 H3 ASN A 1 -2.184 0.860 0.800 1.00 10.43 H new ATOM 0 HA ASN A 1 -3.060 -0.983 -1.313 1.00 64.20 H new ATOM 0 HB2 ASN A 1 -2.956 0.852 -2.874 1.00 43.41 H new ATOM 0 HB3 ASN A 1 -4.044 1.313 -1.580 1.00 43.41 H new ATOM 0 HD21 ASN A 1 -1.596 4.104 -2.426 1.00 2.50 H new ATOM 0 HD22 ASN A 1 -2.652 3.079 -3.403 1.00 2.50 H new ATOM 15 N VAL A 2 -0.380 -0.939 -0.234 1.00 60.44 N ATOM 16 CA VAL A 2 1.049 -1.216 -0.323 1.00 33.20 C ATOM 17 C VAL A 2 1.304 -2.629 -0.836 1.00 50.12 C ATOM 18 O VAL A 2 2.200 -3.323 -0.355 1.00 13.12 O ATOM 19 CB VAL A 2 1.739 -1.046 1.043 1.00 3.52 C ATOM 20 CG1 VAL A 2 1.716 0.413 1.475 1.00 32.31 C ATOM 21 CG2 VAL A 2 1.077 -1.930 2.089 1.00 63.55 C ATOM 0 H VAL A 2 -0.819 -1.262 0.628 1.00 60.44 H new ATOM 0 HA VAL A 2 1.468 -0.496 -1.026 1.00 33.20 H new ATOM 0 HB VAL A 2 2.780 -1.355 0.945 1.00 3.52 H new ATOM 0 HG11 VAL A 2 2.208 0.514 2.442 1.00 32.31 H new ATOM 0 HG12 VAL A 2 2.240 1.019 0.736 1.00 32.31 H new ATOM 0 HG13 VAL A 2 0.683 0.752 1.556 1.00 32.31 H new ATOM 0 HG21 VAL A 2 1.578 -1.797 3.048 1.00 63.55 H new ATOM 0 HG22 VAL A 2 0.027 -1.654 2.187 1.00 63.55 H new ATOM 0 HG23 VAL A 2 1.151 -2.974 1.783 1.00 63.55 H new ATOM 31 N ASP A 3 0.511 -3.048 -1.816 1.00 64.42 N ATOM 32 CA ASP A 3 0.652 -4.379 -2.397 1.00 1.31 C ATOM 33 C ASP A 3 -0.104 -4.478 -3.718 1.00 41.42 C ATOM 34 O ASP A 3 -1.043 -3.721 -3.966 1.00 62.15 O ATOM 35 CB ASP A 3 0.141 -5.441 -1.422 1.00 41.30 C ATOM 36 CG ASP A 3 0.698 -6.818 -1.722 1.00 61.35 C ATOM 37 OD1 ASP A 3 1.878 -6.907 -2.124 1.00 33.34 O ATOM 38 OD2 ASP A 3 -0.045 -7.808 -1.556 1.00 11.34 O ATOM 0 H ASP A 3 -0.236 -2.486 -2.225 1.00 64.42 H new ATOM 0 HA ASP A 3 1.710 -4.554 -2.591 1.00 1.31 H new ATOM 0 HB2 ASP A 3 0.411 -5.157 -0.405 1.00 41.30 H new ATOM 0 HB3 ASP A 3 -0.948 -5.475 -1.465 1.00 41.30 H new ATOM 43 N VAL A 4 0.313 -5.415 -4.564 1.00 13.21 N ATOM 44 CA VAL A 4 -0.325 -5.613 -5.860 1.00 42.11 C ATOM 45 C VAL A 4 -0.663 -7.082 -6.088 1.00 1.05 C ATOM 46 O VAL A 4 -0.781 -7.533 -7.227 1.00 15.01 O ATOM 47 CB VAL A 4 0.575 -5.121 -7.009 1.00 41.32 C ATOM 48 CG1 VAL A 4 1.725 -6.089 -7.239 1.00 61.33 C ATOM 49 CG2 VAL A 4 -0.239 -4.935 -8.281 1.00 0.03 C ATOM 0 H VAL A 4 1.090 -6.049 -4.375 1.00 13.21 H new ATOM 0 HA VAL A 4 -1.245 -5.029 -5.852 1.00 42.11 H new ATOM 0 HB VAL A 4 0.996 -4.155 -6.730 1.00 41.32 H new ATOM 0 HG11 VAL A 4 2.350 -5.725 -8.054 1.00 61.33 H new ATOM 0 HG12 VAL A 4 2.323 -6.166 -6.331 1.00 61.33 H new ATOM 0 HG13 VAL A 4 1.328 -7.071 -7.497 1.00 61.33 H new ATOM 0 HG21 VAL A 4 0.413 -4.587 -9.082 1.00 0.03 H new ATOM 0 HG22 VAL A 4 -0.690 -5.885 -8.567 1.00 0.03 H new ATOM 0 HG23 VAL A 4 -1.024 -4.199 -8.106 1.00 0.03 H new ATOM 59 N ARG A 5 -0.817 -7.824 -4.996 1.00 14.33 N ATOM 60 CA ARG A 5 -1.141 -9.243 -5.076 1.00 14.12 C ATOM 61 C ARG A 5 -2.453 -9.543 -4.355 1.00 44.21 C ATOM 62 O ARG A 5 -2.482 -9.684 -3.132 1.00 74.34 O ATOM 63 CB ARG A 5 -0.012 -10.080 -4.472 1.00 74.55 C ATOM 64 CG ARG A 5 0.015 -11.516 -4.973 1.00 5.55 C ATOM 65 CD ARG A 5 0.848 -12.406 -4.064 1.00 21.14 C ATOM 66 NE ARG A 5 2.260 -12.033 -4.075 1.00 11.40 N ATOM 67 CZ ARG A 5 3.132 -12.428 -3.154 1.00 41.15 C ATOM 68 NH1 ARG A 5 2.739 -13.205 -2.155 1.00 24.22 N ATOM 69 NH2 ARG A 5 4.400 -12.046 -3.233 1.00 65.13 N ATOM 0 H ARG A 5 -0.723 -7.466 -4.046 1.00 14.33 H new ATOM 0 HA ARG A 5 -1.256 -9.505 -6.128 1.00 14.12 H new ATOM 0 HB2 ARG A 5 0.943 -9.606 -4.700 1.00 74.55 H new ATOM 0 HB3 ARG A 5 -0.114 -10.084 -3.387 1.00 74.55 H new ATOM 0 HG2 ARG A 5 -1.003 -11.902 -5.029 1.00 5.55 H new ATOM 0 HG3 ARG A 5 0.423 -11.543 -5.984 1.00 5.55 H new ATOM 0 HD2 ARG A 5 0.465 -12.343 -3.046 1.00 21.14 H new ATOM 0 HD3 ARG A 5 0.745 -13.444 -4.380 1.00 21.14 H new ATOM 0 HE ARG A 5 2.595 -11.436 -4.831 1.00 11.40 H new ATOM 0 HH11 ARG A 5 1.765 -13.501 -2.092 1.00 24.22 H new ATOM 0 HH12 ARG A 5 3.411 -13.507 -1.449 1.00 24.22 H new ATOM 0 HH21 ARG A 5 4.706 -11.449 -4.001 1.00 65.13 H new ATOM 0 HH22 ARG A 5 5.069 -12.350 -2.526 1.00 65.13 H new ATOM 83 N TYR A 6 -3.534 -9.638 -5.121 1.00 0.44 N ATOM 84 CA TYR A 6 -4.848 -9.917 -4.555 1.00 75.42 C ATOM 85 C TYR A 6 -5.628 -10.885 -5.441 1.00 41.51 C ATOM 86 O TYR A 6 -5.370 -10.993 -6.641 1.00 14.34 O ATOM 87 CB TYR A 6 -5.638 -8.619 -4.380 1.00 33.31 C ATOM 88 CG TYR A 6 -5.917 -7.900 -5.680 1.00 42.32 C ATOM 89 CD1 TYR A 6 -5.069 -6.899 -6.138 1.00 41.41 C ATOM 90 CD2 TYR A 6 -7.028 -8.220 -6.450 1.00 40.13 C ATOM 91 CE1 TYR A 6 -5.320 -6.238 -7.325 1.00 44.22 C ATOM 92 CE2 TYR A 6 -7.286 -7.566 -7.639 1.00 43.52 C ATOM 93 CZ TYR A 6 -6.429 -6.575 -8.072 1.00 62.23 C ATOM 94 OH TYR A 6 -6.683 -5.920 -9.255 1.00 41.14 O ATOM 0 H TYR A 6 -3.526 -9.526 -6.135 1.00 0.44 H new ATOM 0 HA TYR A 6 -4.704 -10.381 -3.579 1.00 75.42 H new ATOM 0 HB2 TYR A 6 -6.585 -8.843 -3.888 1.00 33.31 H new ATOM 0 HB3 TYR A 6 -5.085 -7.953 -3.718 1.00 33.31 H new ATOM 0 HD1 TYR A 6 -4.199 -6.633 -5.556 1.00 41.41 H new ATOM 0 HD2 TYR A 6 -7.702 -8.994 -6.113 1.00 40.13 H new ATOM 0 HE1 TYR A 6 -4.651 -5.462 -7.666 1.00 44.22 H new ATOM 0 HE2 TYR A 6 -8.153 -7.829 -8.226 1.00 43.52 H new ATOM 0 HH TYR A 6 -7.502 -6.278 -9.658 1.00 41.14 H new ATOM 104 N THR A 7 -6.584 -11.587 -4.841 1.00 52.32 N ATOM 105 CA THR A 7 -7.402 -12.545 -5.573 1.00 71.43 C ATOM 106 C THR A 7 -8.887 -12.260 -5.383 1.00 13.22 C ATOM 107 O THR A 7 -9.731 -13.127 -5.613 1.00 44.21 O ATOM 108 CB THR A 7 -7.108 -13.990 -5.128 1.00 64.44 C ATOM 109 OG1 THR A 7 -6.174 -13.988 -4.042 1.00 72.14 O ATOM 110 CG2 THR A 7 -6.548 -14.809 -6.283 1.00 15.35 C ATOM 0 H THR A 7 -6.811 -11.510 -3.850 1.00 52.32 H new ATOM 0 HA THR A 7 -7.146 -12.437 -6.627 1.00 71.43 H new ATOM 0 HB THR A 7 -8.044 -14.443 -4.801 1.00 64.44 H new ATOM 0 HG1 THR A 7 -5.994 -14.910 -3.764 1.00 72.14 H new ATOM 0 HG21 THR A 7 -6.348 -15.826 -5.945 1.00 15.35 H new ATOM 0 HG22 THR A 7 -7.273 -14.833 -7.097 1.00 15.35 H new ATOM 0 HG23 THR A 7 -5.622 -14.355 -6.635 1.00 15.35 H new ATOM 118 N TYR A 8 -9.201 -11.040 -4.962 1.00 1.33 N ATOM 119 CA TYR A 8 -10.585 -10.640 -4.739 1.00 34.54 C ATOM 120 C TYR A 8 -10.676 -9.157 -4.395 1.00 1.23 C ATOM 121 O TYR A 8 -9.698 -8.419 -4.517 1.00 22.25 O ATOM 122 CB TYR A 8 -11.204 -11.474 -3.615 1.00 60.44 C ATOM 123 CG TYR A 8 -10.589 -11.214 -2.259 1.00 15.43 C ATOM 124 CD1 TYR A 8 -11.306 -10.558 -1.264 1.00 63.44 C ATOM 125 CD2 TYR A 8 -9.293 -11.621 -1.971 1.00 62.33 C ATOM 126 CE1 TYR A 8 -10.748 -10.317 -0.024 1.00 33.34 C ATOM 127 CE2 TYR A 8 -8.728 -11.386 -0.733 1.00 1.21 C ATOM 128 CZ TYR A 8 -9.459 -10.733 0.237 1.00 34.34 C ATOM 129 OH TYR A 8 -8.900 -10.495 1.472 1.00 63.51 O ATOM 0 H TYR A 8 -8.515 -10.310 -4.768 1.00 1.33 H new ATOM 0 HA TYR A 8 -11.139 -10.815 -5.661 1.00 34.54 H new ATOM 0 HB2 TYR A 8 -12.273 -11.266 -3.566 1.00 60.44 H new ATOM 0 HB3 TYR A 8 -11.096 -12.531 -3.857 1.00 60.44 H new ATOM 0 HD1 TYR A 8 -12.316 -10.232 -1.464 1.00 63.44 H new ATOM 0 HD2 TYR A 8 -8.716 -12.131 -2.729 1.00 62.33 H new ATOM 0 HE1 TYR A 8 -11.318 -9.805 0.738 1.00 33.34 H new ATOM 0 HE2 TYR A 8 -7.719 -11.712 -0.526 1.00 1.21 H new ATOM 0 HH TYR A 8 -7.988 -10.852 1.492 1.00 63.51 H new ATOM 139 N ARG A 9 -11.857 -8.727 -3.964 1.00 34.23 N ATOM 140 CA ARG A 9 -12.077 -7.332 -3.602 1.00 75.01 C ATOM 141 C ARG A 9 -12.260 -7.183 -2.095 1.00 33.45 C ATOM 142 O ARG A 9 -13.379 -7.138 -1.581 1.00 64.15 O ATOM 143 CB ARG A 9 -13.304 -6.781 -4.332 1.00 61.21 C ATOM 144 CG ARG A 9 -13.452 -5.273 -4.222 1.00 4.51 C ATOM 145 CD ARG A 9 -12.498 -4.549 -5.160 1.00 22.41 C ATOM 146 NE ARG A 9 -12.953 -4.596 -6.547 1.00 35.23 N ATOM 147 CZ ARG A 9 -13.956 -3.862 -7.016 1.00 2.30 C ATOM 148 NH1 ARG A 9 -14.603 -3.028 -6.214 1.00 14.12 N ATOM 149 NH2 ARG A 9 -14.312 -3.960 -8.290 1.00 50.04 N ATOM 0 H ARG A 9 -12.677 -9.325 -3.857 1.00 34.23 H new ATOM 0 HA ARG A 9 -11.197 -6.762 -3.902 1.00 75.01 H new ATOM 0 HB2 ARG A 9 -13.243 -7.056 -5.385 1.00 61.21 H new ATOM 0 HB3 ARG A 9 -14.199 -7.256 -3.930 1.00 61.21 H new ATOM 0 HG2 ARG A 9 -14.478 -4.989 -4.455 1.00 4.51 H new ATOM 0 HG3 ARG A 9 -13.261 -4.962 -3.195 1.00 4.51 H new ATOM 0 HD2 ARG A 9 -12.400 -3.510 -4.846 1.00 22.41 H new ATOM 0 HD3 ARG A 9 -11.508 -4.999 -5.088 1.00 22.41 H new ATOM 0 HE ARG A 9 -12.475 -5.227 -7.190 1.00 35.23 H new ATOM 0 HH11 ARG A 9 -14.331 -2.949 -5.234 1.00 14.12 H new ATOM 0 HH12 ARG A 9 -15.373 -2.466 -6.577 1.00 14.12 H new ATOM 0 HH21 ARG A 9 -13.816 -4.599 -8.911 1.00 50.04 H new ATOM 0 HH22 ARG A 9 -15.082 -3.396 -8.649 1.00 50.04 H new ATOM 163 N PRO A 10 -11.136 -7.106 -1.367 1.00 33.33 N ATOM 164 CA PRO A 10 -11.146 -6.962 0.092 1.00 12.31 C ATOM 165 C PRO A 10 -11.644 -5.590 0.535 1.00 21.24 C ATOM 166 O PRO A 10 -11.723 -4.659 -0.266 1.00 71.31 O ATOM 167 CB PRO A 10 -9.676 -7.147 0.477 1.00 73.21 C ATOM 168 CG PRO A 10 -8.913 -6.755 -0.741 1.00 75.22 C ATOM 169 CD PRO A 10 -9.769 -7.154 -1.912 1.00 12.42 C ATOM 0 HA PRO A 10 -11.818 -7.676 0.568 1.00 12.31 H new ATOM 0 HB2 PRO A 10 -9.409 -6.523 1.330 1.00 73.21 H new ATOM 0 HB3 PRO A 10 -9.468 -8.179 0.760 1.00 73.21 H new ATOM 0 HG2 PRO A 10 -8.715 -5.683 -0.749 1.00 75.22 H new ATOM 0 HG3 PRO A 10 -7.946 -7.258 -0.775 1.00 75.22 H new ATOM 0 HD2 PRO A 10 -9.647 -6.469 -2.751 1.00 12.42 H new ATOM 0 HD3 PRO A 10 -9.515 -8.150 -2.274 1.00 12.42 H new ATOM 177 N SER A 11 -11.978 -5.473 1.817 1.00 42.44 N ATOM 178 CA SER A 11 -12.471 -4.215 2.366 1.00 51.04 C ATOM 179 C SER A 11 -11.450 -3.600 3.318 1.00 62.22 C ATOM 180 O SER A 11 -11.134 -2.414 3.226 1.00 3.10 O ATOM 181 CB SER A 11 -13.797 -4.438 3.096 1.00 23.11 C ATOM 182 OG SER A 11 -14.899 -4.192 2.240 1.00 64.23 O ATOM 0 H SER A 11 -11.916 -6.233 2.494 1.00 42.44 H new ATOM 0 HA SER A 11 -12.632 -3.524 1.538 1.00 51.04 H new ATOM 0 HB2 SER A 11 -13.843 -5.462 3.468 1.00 23.11 H new ATOM 0 HB3 SER A 11 -13.853 -3.781 3.964 1.00 23.11 H new ATOM 0 HG SER A 11 -15.734 -4.343 2.730 1.00 64.23 H new ATOM 188 N VAL A 12 -10.937 -4.417 4.233 1.00 41.51 N ATOM 189 CA VAL A 12 -9.950 -3.955 5.202 1.00 14.12 C ATOM 190 C VAL A 12 -8.866 -5.003 5.425 1.00 72.33 C ATOM 191 O VAL A 12 -8.992 -5.894 6.266 1.00 41.42 O ATOM 192 CB VAL A 12 -10.607 -3.617 6.554 1.00 52.22 C ATOM 193 CG1 VAL A 12 -11.349 -2.291 6.470 1.00 21.45 C ATOM 194 CG2 VAL A 12 -11.544 -4.735 6.985 1.00 20.10 C ATOM 0 H VAL A 12 -11.188 -5.401 4.323 1.00 41.51 H new ATOM 0 HA VAL A 12 -9.499 -3.053 4.789 1.00 14.12 H new ATOM 0 HB VAL A 12 -9.823 -3.521 7.305 1.00 52.22 H new ATOM 0 HG11 VAL A 12 -11.807 -2.068 7.434 1.00 21.45 H new ATOM 0 HG12 VAL A 12 -10.648 -1.498 6.209 1.00 21.45 H new ATOM 0 HG13 VAL A 12 -12.124 -2.356 5.707 1.00 21.45 H new ATOM 0 HG21 VAL A 12 -11.999 -4.480 7.942 1.00 20.10 H new ATOM 0 HG22 VAL A 12 -12.324 -4.865 6.235 1.00 20.10 H new ATOM 0 HG23 VAL A 12 -10.981 -5.663 7.087 1.00 20.10 H new ATOM 204 N PRO A 13 -7.774 -4.897 4.654 1.00 63.42 N ATOM 205 CA PRO A 13 -6.645 -5.828 4.749 1.00 44.52 C ATOM 206 C PRO A 13 -5.864 -5.661 6.048 1.00 41.21 C ATOM 207 O PRO A 13 -6.018 -4.664 6.752 1.00 13.42 O ATOM 208 CB PRO A 13 -5.772 -5.450 3.549 1.00 75.43 C ATOM 209 CG PRO A 13 -6.105 -4.025 3.272 1.00 52.13 C ATOM 210 CD PRO A 13 -7.556 -3.861 3.631 1.00 72.05 C ATOM 0 HA PRO A 13 -6.973 -6.868 4.745 1.00 44.52 H new ATOM 0 HB2 PRO A 13 -4.713 -5.572 3.776 1.00 75.43 H new ATOM 0 HB3 PRO A 13 -5.988 -6.082 2.687 1.00 75.43 H new ATOM 0 HG2 PRO A 13 -5.479 -3.356 3.863 1.00 52.13 H new ATOM 0 HG3 PRO A 13 -5.932 -3.781 2.224 1.00 52.13 H new ATOM 0 HD2 PRO A 13 -7.764 -2.864 4.019 1.00 72.05 H new ATOM 0 HD3 PRO A 13 -8.203 -4.008 2.766 1.00 72.05 H new ATOM 218 N ALA A 14 -5.025 -6.644 6.359 1.00 10.40 N ATOM 219 CA ALA A 14 -4.218 -6.604 7.572 1.00 13.14 C ATOM 220 C ALA A 14 -3.426 -5.304 7.663 1.00 54.11 C ATOM 221 O ALA A 14 -3.401 -4.652 8.707 1.00 13.13 O ATOM 222 CB ALA A 14 -3.280 -7.800 7.622 1.00 62.54 C ATOM 0 H ALA A 14 -4.887 -7.478 5.788 1.00 10.40 H new ATOM 0 HA ALA A 14 -4.892 -6.649 8.428 1.00 13.14 H new ATOM 0 HB1 ALA A 14 -2.684 -7.757 8.533 1.00 62.54 H new ATOM 0 HB2 ALA A 14 -3.863 -8.721 7.613 1.00 62.54 H new ATOM 0 HB3 ALA A 14 -2.620 -7.781 6.755 1.00 62.54 H new ATOM 228 N HIS A 15 -2.780 -4.933 6.563 1.00 44.54 N ATOM 229 CA HIS A 15 -1.986 -3.709 6.518 1.00 30.53 C ATOM 230 C HIS A 15 -2.057 -3.066 5.137 1.00 42.41 C ATOM 231 O HIS A 15 -1.892 -3.738 4.119 1.00 62.11 O ATOM 232 CB HIS A 15 -0.531 -4.007 6.881 1.00 21.21 C ATOM 233 CG HIS A 15 -0.379 -4.818 8.131 1.00 11.55 C ATOM 234 ND1 HIS A 15 -0.581 -6.181 8.174 1.00 14.20 N ATOM 235 CD2 HIS A 15 -0.041 -4.449 9.389 1.00 23.43 C ATOM 236 CE1 HIS A 15 -0.376 -6.616 9.404 1.00 22.03 C ATOM 237 NE2 HIS A 15 -0.046 -5.585 10.161 1.00 21.12 N ATOM 0 H HIS A 15 -2.790 -5.461 5.691 1.00 44.54 H new ATOM 0 HA HIS A 15 -2.398 -3.010 7.246 1.00 30.53 H new ATOM 0 HB2 HIS A 15 -0.060 -4.538 6.054 1.00 21.21 H new ATOM 0 HB3 HIS A 15 0.005 -3.065 7.001 1.00 21.21 H new ATOM 0 HD2 HIS A 15 0.190 -3.448 9.723 1.00 23.43 H new ATOM 0 HE1 HIS A 15 -0.463 -7.640 9.735 1.00 22.03 H new ATOM 0 HE2 HIS A 15 0.170 -5.626 11.157 1.00 21.12 H new ATOM 245 N ARG A 16 -2.304 -1.760 5.110 1.00 61.12 N ATOM 246 CA ARG A 16 -2.399 -1.026 3.854 1.00 65.34 C ATOM 247 C ARG A 16 -1.544 0.237 3.896 1.00 22.01 C ATOM 248 O ARG A 16 -1.952 1.291 3.409 1.00 50.23 O ATOM 249 CB ARG A 16 -3.855 -0.660 3.561 1.00 63.13 C ATOM 250 CG ARG A 16 -4.468 0.271 4.594 1.00 51.15 C ATOM 251 CD ARG A 16 -5.144 -0.506 5.713 1.00 43.14 C ATOM 252 NE ARG A 16 -6.571 -0.694 5.464 1.00 4.35 N ATOM 253 CZ ARG A 16 -7.461 0.290 5.517 1.00 54.32 C ATOM 254 NH1 ARG A 16 -7.074 1.525 5.806 1.00 31.24 N ATOM 255 NH2 ARG A 16 -8.743 0.040 5.279 1.00 44.43 N ATOM 0 H ARG A 16 -2.442 -1.189 5.944 1.00 61.12 H new ATOM 0 HA ARG A 16 -2.026 -1.670 3.057 1.00 65.34 H new ATOM 0 HB2 ARG A 16 -3.912 -0.188 2.580 1.00 63.13 H new ATOM 0 HB3 ARG A 16 -4.447 -1.574 3.510 1.00 63.13 H new ATOM 0 HG2 ARG A 16 -3.693 0.913 5.012 1.00 51.15 H new ATOM 0 HG3 ARG A 16 -5.196 0.923 4.111 1.00 51.15 H new ATOM 0 HD2 ARG A 16 -4.664 -1.478 5.821 1.00 43.14 H new ATOM 0 HD3 ARG A 16 -5.007 0.023 6.656 1.00 43.14 H new ATOM 0 HE ARG A 16 -6.902 -1.632 5.237 1.00 4.35 H new ATOM 0 HH11 ARG A 16 -6.090 1.722 5.988 1.00 31.24 H new ATOM 0 HH12 ARG A 16 -7.760 2.278 5.846 1.00 31.24 H new ATOM 0 HH21 ARG A 16 -9.045 -0.908 5.055 1.00 44.43 H new ATOM 0 HH22 ARG A 16 -9.426 0.796 5.320 1.00 44.43 H new ATOM 269 N ARG A 17 -0.357 0.123 4.482 1.00 24.55 N ATOM 270 CA ARG A 17 0.555 1.255 4.590 1.00 14.42 C ATOM 271 C ARG A 17 2.007 0.789 4.562 1.00 3.21 C ATOM 272 O ARG A 17 2.285 -0.409 4.520 1.00 20.43 O ATOM 273 CB ARG A 17 0.283 2.035 5.878 1.00 11.11 C ATOM 274 CG ARG A 17 -0.709 3.174 5.703 1.00 65.20 C ATOM 275 CD ARG A 17 -0.151 4.265 4.802 1.00 23.51 C ATOM 276 NE ARG A 17 0.381 5.388 5.568 1.00 2.32 N ATOM 277 CZ ARG A 17 1.116 6.359 5.036 1.00 71.42 C ATOM 278 NH1 ARG A 17 1.404 6.343 3.742 1.00 73.43 N ATOM 279 NH2 ARG A 17 1.564 7.348 5.798 1.00 33.13 N ATOM 0 H ARG A 17 -0.004 -0.743 4.890 1.00 24.55 H new ATOM 0 HA ARG A 17 0.385 1.909 3.734 1.00 14.42 H new ATOM 0 HB2 ARG A 17 -0.095 1.348 6.635 1.00 11.11 H new ATOM 0 HB3 ARG A 17 1.223 2.438 6.254 1.00 11.11 H new ATOM 0 HG2 ARG A 17 -1.636 2.789 5.278 1.00 65.20 H new ATOM 0 HG3 ARG A 17 -0.956 3.596 6.677 1.00 65.20 H new ATOM 0 HD2 ARG A 17 0.637 3.849 4.174 1.00 23.51 H new ATOM 0 HD3 ARG A 17 -0.936 4.621 4.135 1.00 23.51 H new ATOM 0 HE ARG A 17 0.177 5.430 6.567 1.00 2.32 H new ATOM 0 HH11 ARG A 17 1.061 5.584 3.153 1.00 73.43 H new ATOM 0 HH12 ARG A 17 1.968 7.089 3.336 1.00 73.43 H new ATOM 0 HH21 ARG A 17 1.345 7.364 6.794 1.00 33.13 H new ATOM 0 HH22 ARG A 17 2.128 8.092 5.388 1.00 33.13 H new ATOM 293 N VAL A 18 2.931 1.745 4.585 1.00 52.12 N ATOM 294 CA VAL A 18 4.355 1.433 4.562 1.00 12.05 C ATOM 295 C VAL A 18 4.851 1.030 5.947 1.00 72.04 C ATOM 296 O VAL A 18 5.813 0.273 6.076 1.00 33.52 O ATOM 297 CB VAL A 18 5.184 2.630 4.061 1.00 50.14 C ATOM 298 CG1 VAL A 18 5.033 3.816 5.001 1.00 50.22 C ATOM 299 CG2 VAL A 18 6.647 2.240 3.912 1.00 33.32 C ATOM 0 H VAL A 18 2.718 2.742 4.620 1.00 52.12 H new ATOM 0 HA VAL A 18 4.485 0.597 3.874 1.00 12.05 H new ATOM 0 HB VAL A 18 4.808 2.924 3.081 1.00 50.14 H new ATOM 0 HG11 VAL A 18 5.626 4.652 4.630 1.00 50.22 H new ATOM 0 HG12 VAL A 18 3.984 4.109 5.051 1.00 50.22 H new ATOM 0 HG13 VAL A 18 5.380 3.538 5.996 1.00 50.22 H new ATOM 0 HG21 VAL A 18 7.218 3.098 3.557 1.00 33.32 H new ATOM 0 HG22 VAL A 18 7.038 1.918 4.877 1.00 33.32 H new ATOM 0 HG23 VAL A 18 6.735 1.424 3.195 1.00 33.32 H new ATOM 309 N ARG A 19 4.188 1.541 6.979 1.00 73.13 N ATOM 310 CA ARG A 19 4.562 1.235 8.354 1.00 35.32 C ATOM 311 C ARG A 19 3.323 1.007 9.216 1.00 3.14 C ATOM 312 O ARG A 19 3.257 1.465 10.356 1.00 11.34 O ATOM 313 CB ARG A 19 5.403 2.369 8.941 1.00 1.41 C ATOM 314 CG ARG A 19 6.773 2.508 8.297 1.00 72.21 C ATOM 315 CD ARG A 19 7.709 1.392 8.734 1.00 42.13 C ATOM 316 NE ARG A 19 8.744 1.125 7.739 1.00 44.42 N ATOM 317 CZ ARG A 19 9.734 0.258 7.922 1.00 1.52 C ATOM 318 NH1 ARG A 19 9.822 -0.422 9.057 1.00 71.14 N ATOM 319 NH2 ARG A 19 10.638 0.071 6.969 1.00 23.43 N ATOM 0 H ARG A 19 3.389 2.169 6.889 1.00 73.13 H new ATOM 0 HA ARG A 19 5.153 0.319 8.348 1.00 35.32 H new ATOM 0 HB2 ARG A 19 4.861 3.308 8.828 1.00 1.41 H new ATOM 0 HB3 ARG A 19 5.529 2.200 10.010 1.00 1.41 H new ATOM 0 HG2 ARG A 19 6.669 2.494 7.212 1.00 72.21 H new ATOM 0 HG3 ARG A 19 7.205 3.472 8.563 1.00 72.21 H new ATOM 0 HD2 ARG A 19 8.177 1.661 9.681 1.00 42.13 H new ATOM 0 HD3 ARG A 19 7.133 0.484 8.910 1.00 42.13 H new ATOM 0 HE ARG A 19 8.705 1.632 6.855 1.00 44.42 H new ATOM 0 HH11 ARG A 19 9.129 -0.280 9.792 1.00 71.14 H new ATOM 0 HH12 ARG A 19 10.583 -1.087 9.195 1.00 71.14 H new ATOM 0 HH21 ARG A 19 10.573 0.593 6.095 1.00 23.43 H new ATOM 0 HH22 ARG A 19 11.398 -0.595 7.110 1.00 23.43 H new ATOM 333 N GLU A 20 2.345 0.297 8.663 1.00 63.13 N ATOM 334 CA GLU A 20 1.109 0.010 9.381 1.00 2.32 C ATOM 335 C GLU A 20 1.388 -0.811 10.637 1.00 53.20 C ATOM 336 O GLU A 20 2.409 -1.491 10.733 1.00 61.22 O ATOM 337 CB GLU A 20 0.129 -0.738 8.476 1.00 71.51 C ATOM 338 CG GLU A 20 -1.330 -0.498 8.828 1.00 64.22 C ATOM 339 CD GLU A 20 -1.822 0.863 8.377 1.00 2.40 C ATOM 340 OE1 GLU A 20 -1.464 1.868 9.027 1.00 21.01 O ATOM 341 OE2 GLU A 20 -2.565 0.925 7.375 1.00 25.42 O ATOM 0 H GLU A 20 2.385 -0.090 7.720 1.00 63.13 H new ATOM 0 HA GLU A 20 0.663 0.959 9.680 1.00 2.32 H new ATOM 0 HB2 GLU A 20 0.299 -0.436 7.443 1.00 71.51 H new ATOM 0 HB3 GLU A 20 0.337 -1.806 8.534 1.00 71.51 H new ATOM 0 HG2 GLU A 20 -1.943 -1.273 8.368 1.00 64.22 H new ATOM 0 HG3 GLU A 20 -1.459 -0.588 9.907 1.00 64.22 H new ATOM 348 N SER A 21 0.472 -0.741 11.598 1.00 52.03 N ATOM 349 CA SER A 21 0.620 -1.474 12.850 1.00 51.23 C ATOM 350 C SER A 21 -0.680 -1.454 13.648 1.00 10.40 C ATOM 351 O SER A 21 -0.779 -0.833 14.707 1.00 63.12 O ATOM 352 CB SER A 21 1.754 -0.875 13.684 1.00 33.25 C ATOM 353 OG SER A 21 1.490 0.479 14.007 1.00 54.34 O ATOM 0 H SER A 21 -0.380 -0.184 11.533 1.00 52.03 H new ATOM 0 HA SER A 21 0.862 -2.509 12.611 1.00 51.23 H new ATOM 0 HB2 SER A 21 1.880 -1.453 14.600 1.00 33.25 H new ATOM 0 HB3 SER A 21 2.691 -0.944 13.132 1.00 33.25 H new ATOM 0 HG SER A 21 0.650 0.538 14.509 1.00 54.34 H new ATOM 359 N PRO A 22 -1.703 -2.149 13.129 1.00 1.20 N ATOM 360 CA PRO A 22 -3.016 -2.228 13.776 1.00 2.43 C ATOM 361 C PRO A 22 -2.981 -3.049 15.060 1.00 23.43 C ATOM 362 O PRO A 22 -2.089 -3.876 15.256 1.00 32.51 O ATOM 363 CB PRO A 22 -3.889 -2.916 12.725 1.00 71.15 C ATOM 364 CG PRO A 22 -2.934 -3.705 11.896 1.00 11.54 C ATOM 365 CD PRO A 22 -1.656 -2.912 11.871 1.00 74.14 C ATOM 0 HA PRO A 22 -3.382 -1.246 14.077 1.00 2.43 H new ATOM 0 HB2 PRO A 22 -4.635 -3.560 13.190 1.00 71.15 H new ATOM 0 HB3 PRO A 22 -4.429 -2.187 12.121 1.00 71.15 H new ATOM 0 HG2 PRO A 22 -2.771 -4.694 12.323 1.00 11.54 H new ATOM 0 HG3 PRO A 22 -3.322 -3.853 10.888 1.00 11.54 H new ATOM 0 HD2 PRO A 22 -0.781 -3.561 11.827 1.00 74.14 H new ATOM 0 HD3 PRO A 22 -1.608 -2.254 11.003 1.00 74.14 H new ATOM 373 N LEU A 23 -3.955 -2.817 15.932 1.00 35.35 N ATOM 374 CA LEU A 23 -4.037 -3.537 17.199 1.00 64.02 C ATOM 375 C LEU A 23 -5.128 -4.602 17.151 1.00 3.20 C ATOM 376 O LEU A 23 -4.855 -5.792 17.311 1.00 13.40 O ATOM 377 CB LEU A 23 -4.309 -2.562 18.346 1.00 73.24 C ATOM 378 CG LEU A 23 -3.078 -1.935 19.000 1.00 11.05 C ATOM 379 CD1 LEU A 23 -2.162 -3.014 19.557 1.00 44.52 C ATOM 380 CD2 LEU A 23 -2.332 -1.060 18.004 1.00 5.12 C ATOM 0 H LEU A 23 -4.700 -2.136 15.786 1.00 35.35 H new ATOM 0 HA LEU A 23 -3.081 -4.031 17.370 1.00 64.02 H new ATOM 0 HB2 LEU A 23 -4.945 -1.760 17.971 1.00 73.24 H new ATOM 0 HB3 LEU A 23 -4.877 -3.086 19.115 1.00 73.24 H new ATOM 0 HG LEU A 23 -3.409 -1.307 19.827 1.00 11.05 H new ATOM 0 HD11 LEU A 23 -1.291 -2.549 20.019 1.00 44.52 H new ATOM 0 HD12 LEU A 23 -2.700 -3.598 20.304 1.00 44.52 H new ATOM 0 HD13 LEU A 23 -1.838 -3.669 18.748 1.00 44.52 H new ATOM 0 HD21 LEU A 23 -1.459 -0.622 18.487 1.00 5.12 H new ATOM 0 HD22 LEU A 23 -2.012 -1.665 17.156 1.00 5.12 H new ATOM 0 HD23 LEU A 23 -2.990 -0.265 17.654 1.00 5.12 H new ATOM 392 N SER A 24 -6.363 -4.166 16.928 1.00 54.02 N ATOM 393 CA SER A 24 -7.496 -5.082 16.860 1.00 13.52 C ATOM 394 C SER A 24 -7.748 -5.530 15.424 1.00 44.23 C ATOM 395 O SER A 24 -8.893 -5.617 14.980 1.00 5.51 O ATOM 396 CB SER A 24 -8.752 -4.415 17.426 1.00 71.15 C ATOM 397 OG SER A 24 -8.889 -3.091 16.941 1.00 43.52 O ATOM 0 H SER A 24 -6.605 -3.185 16.791 1.00 54.02 H new ATOM 0 HA SER A 24 -7.257 -5.961 17.459 1.00 13.52 H new ATOM 0 HB2 SER A 24 -9.632 -4.998 17.153 1.00 71.15 H new ATOM 0 HB3 SER A 24 -8.702 -4.403 18.515 1.00 71.15 H new ATOM 0 HG SER A 24 -9.700 -2.688 17.316 1.00 43.52 H new ATOM 403 N SER A 25 -6.668 -5.814 14.702 1.00 52.43 N ATOM 404 CA SER A 25 -6.770 -6.249 13.314 1.00 61.51 C ATOM 405 C SER A 25 -7.039 -7.749 13.234 1.00 71.12 C ATOM 406 O SER A 25 -7.814 -8.208 12.395 1.00 54.35 O ATOM 407 CB SER A 25 -5.486 -5.909 12.555 1.00 62.10 C ATOM 408 OG SER A 25 -4.363 -5.928 13.419 1.00 64.43 O ATOM 0 H SER A 25 -5.713 -5.751 15.055 1.00 52.43 H new ATOM 0 HA SER A 25 -7.606 -5.722 12.854 1.00 61.51 H new ATOM 0 HB2 SER A 25 -5.338 -6.624 11.746 1.00 62.10 H new ATOM 0 HB3 SER A 25 -5.580 -4.924 12.097 1.00 62.10 H new ATOM 0 HG SER A 25 -3.642 -6.449 13.007 1.00 64.43 H new ATOM 414 N ASP A 26 -6.393 -8.507 14.113 1.00 72.33 N ATOM 415 CA ASP A 26 -6.563 -9.955 14.143 1.00 25.45 C ATOM 416 C ASP A 26 -8.025 -10.327 14.365 1.00 14.21 C ATOM 417 O ASP A 26 -8.455 -11.429 14.025 1.00 4.12 O ATOM 418 CB ASP A 26 -5.695 -10.568 15.244 1.00 34.42 C ATOM 419 CG ASP A 26 -4.215 -10.482 14.930 1.00 3.44 C ATOM 420 OD1 ASP A 26 -3.698 -11.393 14.250 1.00 5.33 O ATOM 421 OD2 ASP A 26 -3.573 -9.502 15.364 1.00 32.23 O ATOM 0 H ASP A 26 -5.747 -8.143 14.814 1.00 72.33 H new ATOM 0 HA ASP A 26 -6.249 -10.353 13.178 1.00 25.45 H new ATOM 0 HB2 ASP A 26 -5.894 -10.057 16.186 1.00 34.42 H new ATOM 0 HB3 ASP A 26 -5.974 -11.613 15.383 1.00 34.42 H new ATOM 426 N ALA A 27 -8.786 -9.400 14.938 1.00 3.34 N ATOM 427 CA ALA A 27 -10.200 -9.629 15.205 1.00 73.34 C ATOM 428 C ALA A 27 -10.949 -9.986 13.925 1.00 50.41 C ATOM 429 O ALA A 27 -11.949 -10.703 13.959 1.00 32.12 O ATOM 430 CB ALA A 27 -10.820 -8.403 15.857 1.00 14.41 C ATOM 0 H ALA A 27 -8.446 -8.483 15.226 1.00 3.34 H new ATOM 0 HA ALA A 27 -10.283 -10.472 15.891 1.00 73.34 H new ATOM 0 HB1 ALA A 27 -11.876 -8.589 16.051 1.00 14.41 H new ATOM 0 HB2 ALA A 27 -10.310 -8.194 16.797 1.00 14.41 H new ATOM 0 HB3 ALA A 27 -10.718 -7.546 15.191 1.00 14.41 H new ATOM 436 N ILE A 28 -10.459 -9.480 12.798 1.00 14.51 N ATOM 437 CA ILE A 28 -11.083 -9.745 11.508 1.00 63.44 C ATOM 438 C ILE A 28 -11.269 -11.242 11.285 1.00 61.41 C ATOM 439 O ILE A 28 -12.229 -11.671 10.644 1.00 22.11 O ATOM 440 CB ILE A 28 -10.249 -9.165 10.350 1.00 73.23 C ATOM 441 CG1 ILE A 28 -10.071 -7.656 10.527 1.00 53.13 C ATOM 442 CG2 ILE A 28 -10.911 -9.473 9.015 1.00 71.02 C ATOM 443 CD1 ILE A 28 -8.943 -7.080 9.701 1.00 41.54 C ATOM 0 H ILE A 28 -9.632 -8.885 12.753 1.00 14.51 H new ATOM 0 HA ILE A 28 -12.058 -9.258 11.523 1.00 63.44 H new ATOM 0 HB ILE A 28 -9.264 -9.632 10.361 1.00 73.23 H new ATOM 0 HG12 ILE A 28 -11.001 -7.155 10.258 1.00 53.13 H new ATOM 0 HG13 ILE A 28 -9.886 -7.441 11.580 1.00 53.13 H new ATOM 0 HG21 ILE A 28 -10.310 -9.057 8.206 1.00 71.02 H new ATOM 0 HG22 ILE A 28 -10.991 -10.553 8.889 1.00 71.02 H new ATOM 0 HG23 ILE A 28 -11.907 -9.030 8.992 1.00 71.02 H new ATOM 0 HD11 ILE A 28 -8.875 -6.006 9.876 1.00 41.54 H new ATOM 0 HD12 ILE A 28 -8.004 -7.554 9.986 1.00 41.54 H new ATOM 0 HD13 ILE A 28 -9.136 -7.263 8.644 1.00 41.54 H new ATOM 455 N PHE A 29 -10.345 -12.034 11.820 1.00 51.11 N ATOM 456 CA PHE A 29 -10.407 -13.484 11.681 1.00 73.23 C ATOM 457 C PHE A 29 -11.259 -14.101 12.787 1.00 42.33 C ATOM 458 O PHE A 29 -11.835 -15.175 12.617 1.00 70.42 O ATOM 459 CB PHE A 29 -8.999 -14.082 11.713 1.00 51.34 C ATOM 460 CG PHE A 29 -8.913 -15.447 11.093 1.00 32.43 C ATOM 461 CD1 PHE A 29 -8.512 -15.601 9.776 1.00 21.31 C ATOM 462 CD2 PHE A 29 -9.234 -16.577 11.828 1.00 35.22 C ATOM 463 CE1 PHE A 29 -8.431 -16.857 9.203 1.00 14.42 C ATOM 464 CE2 PHE A 29 -9.155 -17.835 11.261 1.00 55.01 C ATOM 465 CZ PHE A 29 -8.755 -17.975 9.947 1.00 43.25 C ATOM 0 H PHE A 29 -9.544 -11.696 12.354 1.00 51.11 H new ATOM 0 HA PHE A 29 -10.869 -13.712 10.720 1.00 73.23 H new ATOM 0 HB2 PHE A 29 -8.316 -13.411 11.192 1.00 51.34 H new ATOM 0 HB3 PHE A 29 -8.661 -14.140 12.748 1.00 51.34 H new ATOM 0 HD1 PHE A 29 -8.260 -14.730 9.190 1.00 21.31 H new ATOM 0 HD2 PHE A 29 -9.550 -16.474 12.856 1.00 35.22 H new ATOM 0 HE1 PHE A 29 -8.115 -16.964 8.176 1.00 14.42 H new ATOM 0 HE2 PHE A 29 -9.406 -18.708 11.845 1.00 55.01 H new ATOM 0 HZ PHE A 29 -8.695 -18.957 9.501 1.00 43.25 H new ATOM 475 N LYS A 30 -11.333 -13.413 13.921 1.00 40.30 N ATOM 476 CA LYS A 30 -12.114 -13.890 15.056 1.00 4.12 C ATOM 477 C LYS A 30 -13.585 -14.037 14.681 1.00 22.53 C ATOM 478 O LYS A 30 -14.298 -14.865 15.248 1.00 53.31 O ATOM 479 CB LYS A 30 -11.972 -12.929 16.239 1.00 23.30 C ATOM 480 CG LYS A 30 -12.694 -13.395 17.491 1.00 34.21 C ATOM 481 CD LYS A 30 -12.555 -12.390 18.622 1.00 54.21 C ATOM 482 CE LYS A 30 -11.253 -12.583 19.383 1.00 63.32 C ATOM 483 NZ LYS A 30 -10.770 -11.312 19.989 1.00 13.50 N ATOM 0 H LYS A 30 -10.861 -12.523 14.079 1.00 40.30 H new ATOM 0 HA LYS A 30 -11.731 -14.869 15.343 1.00 4.12 H new ATOM 0 HB2 LYS A 30 -10.914 -12.800 16.467 1.00 23.30 H new ATOM 0 HB3 LYS A 30 -12.357 -11.951 15.950 1.00 23.30 H new ATOM 0 HG2 LYS A 30 -13.750 -13.549 17.267 1.00 34.21 H new ATOM 0 HG3 LYS A 30 -12.292 -14.358 17.807 1.00 34.21 H new ATOM 0 HD2 LYS A 30 -12.595 -11.378 18.218 1.00 54.21 H new ATOM 0 HD3 LYS A 30 -13.397 -12.493 19.307 1.00 54.21 H new ATOM 0 HE2 LYS A 30 -11.397 -13.327 20.167 1.00 63.32 H new ATOM 0 HE3 LYS A 30 -10.493 -12.975 18.708 1.00 63.32 H new ATOM 0 HZ1 LYS A 30 -9.880 -11.486 20.499 1.00 13.50 H new ATOM 0 HZ2 LYS A 30 -10.608 -10.610 19.239 1.00 13.50 H new ATOM 0 HZ3 LYS A 30 -11.484 -10.951 20.653 1.00 13.50 H new ATOM 497 N GLN A 31 -14.030 -13.231 13.723 1.00 33.41 N ATOM 498 CA GLN A 31 -15.417 -13.274 13.273 1.00 64.01 C ATOM 499 C GLN A 31 -15.707 -14.572 12.527 1.00 31.32 C ATOM 500 O GLN A 31 -16.831 -15.074 12.549 1.00 22.34 O ATOM 501 CB GLN A 31 -15.719 -12.076 12.372 1.00 54.32 C ATOM 502 CG GLN A 31 -15.646 -10.739 13.092 1.00 45.11 C ATOM 503 CD GLN A 31 -16.847 -10.489 13.982 1.00 4.43 C ATOM 504 OE1 GLN A 31 -17.857 -11.187 13.892 1.00 1.14 O ATOM 505 NE2 GLN A 31 -16.743 -9.488 14.849 1.00 21.13 N ATOM 0 H GLN A 31 -13.452 -12.541 13.244 1.00 33.41 H new ATOM 0 HA GLN A 31 -16.060 -13.230 14.152 1.00 64.01 H new ATOM 0 HB2 GLN A 31 -15.014 -12.070 11.541 1.00 54.32 H new ATOM 0 HB3 GLN A 31 -16.715 -12.195 11.945 1.00 54.32 H new ATOM 0 HG2 GLN A 31 -14.738 -10.704 13.695 1.00 45.11 H new ATOM 0 HG3 GLN A 31 -15.571 -9.938 12.356 1.00 45.11 H new ATOM 0 HE21 GLN A 31 -15.887 -8.935 14.889 1.00 21.13 H new ATOM 0 HE22 GLN A 31 -17.519 -9.272 15.474 1.00 21.13 H new ATOM 514 N SER A 32 -14.687 -15.111 11.867 1.00 2.20 N ATOM 515 CA SER A 32 -14.834 -16.349 11.111 1.00 42.13 C ATOM 516 C SER A 32 -15.345 -17.474 12.005 1.00 75.22 C ATOM 517 O SER A 32 -16.247 -18.223 11.626 1.00 41.21 O ATOM 518 CB SER A 32 -13.498 -16.749 10.482 1.00 24.01 C ATOM 519 OG SER A 32 -13.692 -17.621 9.382 1.00 53.31 O ATOM 0 H SER A 32 -13.750 -14.710 11.841 1.00 2.20 H new ATOM 0 HA SER A 32 -15.563 -16.178 10.319 1.00 42.13 H new ATOM 0 HB2 SER A 32 -12.966 -15.856 10.153 1.00 24.01 H new ATOM 0 HB3 SER A 32 -12.872 -17.236 11.230 1.00 24.01 H new ATOM 0 HG SER A 32 -12.823 -17.860 8.997 1.00 53.31 H new ATOM 525 N HIS A 33 -14.763 -17.588 13.194 1.00 12.44 N ATOM 526 CA HIS A 33 -15.160 -18.621 14.144 1.00 23.13 C ATOM 527 C HIS A 33 -15.828 -18.005 15.370 1.00 74.25 C ATOM 528 O HIS A 33 -17.030 -18.170 15.581 1.00 34.20 O ATOM 529 CB HIS A 33 -13.944 -19.444 14.572 1.00 51.11 C ATOM 530 CG HIS A 33 -12.907 -18.646 15.300 1.00 2.12 C ATOM 531 ND1 HIS A 33 -11.726 -18.236 14.717 1.00 31.24 N ATOM 532 CD2 HIS A 33 -12.879 -18.181 16.571 1.00 43.51 C ATOM 533 CE1 HIS A 33 -11.016 -17.555 15.599 1.00 40.24 C ATOM 534 NE2 HIS A 33 -11.693 -17.506 16.731 1.00 34.14 N ATOM 0 H HIS A 33 -14.015 -16.978 13.523 1.00 12.44 H new ATOM 0 HA HIS A 33 -15.878 -19.276 13.651 1.00 23.13 H new ATOM 0 HB2 HIS A 33 -14.276 -20.262 15.211 1.00 51.11 H new ATOM 0 HB3 HIS A 33 -13.491 -19.894 13.689 1.00 51.11 H new ATOM 0 HD2 HIS A 33 -13.646 -18.315 17.320 1.00 43.51 H new ATOM 0 HE1 HIS A 33 -10.046 -17.113 15.423 1.00 40.24 H new ATOM 0 HE2 HIS A 33 -11.386 -17.042 17.586 1.00 34.14 H new TER 542 HIS A 33