USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=10 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=-0.00214 X(o=-0.0021,f=-0.22) USER MOD Single : A 1 ASN N :NH3+ 174:sc= -0.0486 (180deg=-0.0858) 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= -0.0413 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.131 K(o=-0.13,f=-1.1) USER MOD Single : A 21 SER OG : rot 180:sc= -1.45 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -154:sc= -0.155 (180deg=-0.707) USER MOD Single : A 31 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= -0.0797 X(o=-0.08,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 3.184 -1.540 0.164 1.00 70.10 N ATOM 2 CA ASN A 1 2.339 -0.485 -0.384 1.00 33.34 C ATOM 3 C ASN A 1 1.880 -0.834 -1.796 1.00 71.22 C ATOM 4 O ASN A 1 1.886 0.013 -2.690 1.00 23.43 O ATOM 5 CB ASN A 1 3.092 0.846 -0.394 1.00 52.54 C ATOM 6 CG ASN A 1 3.375 1.362 1.003 1.00 23.35 C ATOM 7 OD1 ASN A 1 2.462 1.757 1.728 1.00 2.23 O ATOM 8 ND2 ASN A 1 4.646 1.359 1.388 1.00 3.33 N ATOM 0 H1 ASN A 1 3.566 -1.237 1.082 1.00 70.10 H new ATOM 0 H2 ASN A 1 2.621 -2.405 0.292 1.00 70.10 H new ATOM 0 H3 ASN A 1 3.968 -1.732 -0.491 1.00 70.10 H new ATOM 0 HA ASN A 1 1.459 -0.392 0.252 1.00 33.34 H new ATOM 0 HB2 ASN A 1 4.033 0.724 -0.930 1.00 52.54 H new ATOM 0 HB3 ASN A 1 2.508 1.587 -0.940 1.00 52.54 H new ATOM 0 HD21 ASN A 1 4.898 1.693 2.318 1.00 3.33 H new ATOM 0 HD22 ASN A 1 5.370 1.022 0.754 1.00 3.33 H new ATOM 15 N VAL A 2 1.481 -2.087 -1.990 1.00 62.45 N ATOM 16 CA VAL A 2 1.017 -2.549 -3.293 1.00 42.34 C ATOM 17 C VAL A 2 -0.464 -2.906 -3.254 1.00 74.12 C ATOM 18 O VAL A 2 -0.828 -4.076 -3.137 1.00 73.42 O ATOM 19 CB VAL A 2 1.817 -3.775 -3.772 1.00 42.33 C ATOM 20 CG1 VAL A 2 1.446 -4.129 -5.204 1.00 74.01 C ATOM 21 CG2 VAL A 2 3.311 -3.517 -3.649 1.00 3.32 C ATOM 0 H VAL A 2 1.470 -2.801 -1.261 1.00 62.45 H new ATOM 0 HA VAL A 2 1.172 -1.728 -3.993 1.00 42.34 H new ATOM 0 HB VAL A 2 1.564 -4.623 -3.136 1.00 42.33 H new ATOM 0 HG11 VAL A 2 2.021 -4.997 -5.525 1.00 74.01 H new ATOM 0 HG12 VAL A 2 0.382 -4.359 -5.258 1.00 74.01 H new ATOM 0 HG13 VAL A 2 1.669 -3.285 -5.857 1.00 74.01 H new ATOM 0 HG21 VAL A 2 3.861 -4.393 -3.992 1.00 3.32 H new ATOM 0 HG22 VAL A 2 3.583 -2.656 -4.260 1.00 3.32 H new ATOM 0 HG23 VAL A 2 3.561 -3.316 -2.607 1.00 3.32 H new ATOM 31 N ASP A 3 -1.315 -1.891 -3.353 1.00 41.53 N ATOM 32 CA ASP A 3 -2.758 -2.097 -3.331 1.00 34.12 C ATOM 33 C ASP A 3 -3.499 -0.791 -3.601 1.00 5.24 C ATOM 34 O ASP A 3 -4.037 -0.169 -2.684 1.00 62.33 O ATOM 35 CB ASP A 3 -3.192 -2.674 -1.982 1.00 64.12 C ATOM 36 CG ASP A 3 -4.486 -3.457 -2.077 1.00 14.15 C ATOM 37 OD1 ASP A 3 -5.565 -2.831 -2.005 1.00 31.25 O ATOM 38 OD2 ASP A 3 -4.421 -4.695 -2.223 1.00 73.21 O ATOM 0 H ASP A 3 -1.030 -0.916 -3.449 1.00 41.53 H new ATOM 0 HA ASP A 3 -3.010 -2.806 -4.119 1.00 34.12 H new ATOM 0 HB2 ASP A 3 -2.405 -3.323 -1.598 1.00 64.12 H new ATOM 0 HB3 ASP A 3 -3.314 -1.862 -1.265 1.00 64.12 H new ATOM 43 N VAL A 4 -3.521 -0.379 -4.864 1.00 64.04 N ATOM 44 CA VAL A 4 -4.194 0.853 -5.255 1.00 54.42 C ATOM 45 C VAL A 4 -5.124 0.619 -6.441 1.00 10.33 C ATOM 46 O VAL A 4 -4.677 0.275 -7.535 1.00 3.12 O ATOM 47 CB VAL A 4 -3.182 1.955 -5.621 1.00 1.14 C ATOM 48 CG1 VAL A 4 -2.195 1.449 -6.661 1.00 43.44 C ATOM 49 CG2 VAL A 4 -3.904 3.198 -6.118 1.00 51.03 C ATOM 0 H VAL A 4 -3.080 -0.881 -5.635 1.00 64.04 H new ATOM 0 HA VAL A 4 -4.780 1.179 -4.396 1.00 54.42 H new ATOM 0 HB VAL A 4 -2.623 2.223 -4.725 1.00 1.14 H new ATOM 0 HG11 VAL A 4 -1.488 2.241 -6.907 1.00 43.44 H new ATOM 0 HG12 VAL A 4 -1.654 0.591 -6.262 1.00 43.44 H new ATOM 0 HG13 VAL A 4 -2.734 1.152 -7.560 1.00 43.44 H new ATOM 0 HG21 VAL A 4 -3.173 3.966 -6.372 1.00 51.03 H new ATOM 0 HG22 VAL A 4 -4.491 2.949 -7.002 1.00 51.03 H new ATOM 0 HG23 VAL A 4 -4.566 3.571 -5.337 1.00 51.03 H new ATOM 59 N ARG A 5 -6.420 0.809 -6.216 1.00 31.23 N ATOM 60 CA ARG A 5 -7.414 0.618 -7.265 1.00 64.43 C ATOM 61 C ARG A 5 -7.254 -0.750 -7.922 1.00 70.34 C ATOM 62 O ARG A 5 -7.096 -0.851 -9.139 1.00 75.13 O ATOM 63 CB ARG A 5 -7.291 1.719 -8.320 1.00 12.23 C ATOM 64 CG ARG A 5 -7.522 3.117 -7.770 1.00 2.24 C ATOM 65 CD ARG A 5 -7.726 4.129 -8.887 1.00 34.44 C ATOM 66 NE ARG A 5 -9.129 4.235 -9.279 1.00 32.23 N ATOM 67 CZ ARG A 5 -9.591 5.160 -10.112 1.00 53.21 C ATOM 68 NH1 ARG A 5 -8.766 6.054 -10.639 1.00 11.44 N ATOM 69 NH2 ARG A 5 -10.881 5.192 -10.421 1.00 14.03 N ATOM 0 H ARG A 5 -6.806 1.095 -5.316 1.00 31.23 H new ATOM 0 HA ARG A 5 -8.402 0.670 -6.808 1.00 64.43 H new ATOM 0 HB2 ARG A 5 -6.298 1.673 -8.767 1.00 12.23 H new ATOM 0 HB3 ARG A 5 -8.009 1.528 -9.118 1.00 12.23 H new ATOM 0 HG2 ARG A 5 -8.395 3.113 -7.118 1.00 2.24 H new ATOM 0 HG3 ARG A 5 -6.669 3.414 -7.159 1.00 2.24 H new ATOM 0 HD2 ARG A 5 -7.365 5.105 -8.562 1.00 34.44 H new ATOM 0 HD3 ARG A 5 -7.129 3.840 -9.752 1.00 34.44 H new ATOM 0 HE ARG A 5 -9.790 3.562 -8.892 1.00 32.23 H new ATOM 0 HH11 ARG A 5 -7.773 6.032 -10.405 1.00 11.44 H new ATOM 0 HH12 ARG A 5 -9.124 6.763 -11.279 1.00 11.44 H new ATOM 0 HH21 ARG A 5 -11.519 4.505 -10.018 1.00 14.03 H new ATOM 0 HH22 ARG A 5 -11.235 5.903 -11.061 1.00 14.03 H new ATOM 83 N TYR A 6 -7.295 -1.800 -7.109 1.00 53.32 N ATOM 84 CA TYR A 6 -7.152 -3.161 -7.611 1.00 33.34 C ATOM 85 C TYR A 6 -8.365 -3.566 -8.443 1.00 14.42 C ATOM 86 O TYR A 6 -9.315 -2.796 -8.593 1.00 73.43 O ATOM 87 CB TYR A 6 -6.969 -4.139 -6.448 1.00 45.44 C ATOM 88 CG TYR A 6 -8.067 -4.061 -5.413 1.00 33.14 C ATOM 89 CD1 TYR A 6 -7.911 -3.298 -4.262 1.00 13.12 C ATOM 90 CD2 TYR A 6 -9.261 -4.751 -5.584 1.00 23.52 C ATOM 91 CE1 TYR A 6 -8.912 -3.225 -3.312 1.00 50.43 C ATOM 92 CE2 TYR A 6 -10.267 -4.683 -4.640 1.00 53.33 C ATOM 93 CZ TYR A 6 -10.088 -3.918 -3.506 1.00 73.33 C ATOM 94 OH TYR A 6 -11.088 -3.848 -2.563 1.00 71.44 O ATOM 0 H TYR A 6 -7.426 -1.734 -6.100 1.00 53.32 H new ATOM 0 HA TYR A 6 -6.269 -3.194 -8.249 1.00 33.34 H new ATOM 0 HB2 TYR A 6 -6.924 -5.154 -6.842 1.00 45.44 H new ATOM 0 HB3 TYR A 6 -6.012 -3.942 -5.966 1.00 45.44 H new ATOM 0 HD1 TYR A 6 -6.992 -2.753 -4.107 1.00 13.12 H new ATOM 0 HD2 TYR A 6 -9.405 -5.351 -6.470 1.00 23.52 H new ATOM 0 HE1 TYR A 6 -8.774 -2.628 -2.422 1.00 50.43 H new ATOM 0 HE2 TYR A 6 -11.189 -5.226 -4.789 1.00 53.33 H new ATOM 0 HH TYR A 6 -11.849 -4.393 -2.853 1.00 71.44 H new ATOM 104 N THR A 7 -8.327 -4.780 -8.982 1.00 21.30 N ATOM 105 CA THR A 7 -9.421 -5.289 -9.799 1.00 51.34 C ATOM 106 C THR A 7 -9.626 -6.783 -9.576 1.00 42.33 C ATOM 107 O THR A 7 -10.165 -7.480 -10.436 1.00 20.43 O ATOM 108 CB THR A 7 -9.168 -5.035 -11.297 1.00 52.25 C ATOM 109 OG1 THR A 7 -7.793 -5.282 -11.611 1.00 71.30 O ATOM 110 CG2 THR A 7 -9.530 -3.606 -11.673 1.00 2.43 C ATOM 0 H THR A 7 -7.549 -5.430 -8.867 1.00 21.30 H new ATOM 0 HA THR A 7 -10.319 -4.753 -9.493 1.00 51.34 H new ATOM 0 HB THR A 7 -9.799 -5.715 -11.869 1.00 52.25 H new ATOM 0 HG1 THR A 7 -7.641 -5.120 -12.565 1.00 71.30 H new ATOM 0 HG21 THR A 7 -9.343 -3.451 -12.736 1.00 2.43 H new ATOM 0 HG22 THR A 7 -10.585 -3.430 -11.461 1.00 2.43 H new ATOM 0 HG23 THR A 7 -8.922 -2.912 -11.092 1.00 2.43 H new ATOM 118 N TYR A 8 -9.193 -7.268 -8.418 1.00 11.20 N ATOM 119 CA TYR A 8 -9.328 -8.680 -8.083 1.00 23.42 C ATOM 120 C TYR A 8 -8.877 -8.946 -6.650 1.00 11.34 C ATOM 121 O TYR A 8 -8.647 -8.015 -5.877 1.00 61.12 O ATOM 122 CB TYR A 8 -8.511 -9.536 -9.053 1.00 31.34 C ATOM 123 CG TYR A 8 -7.018 -9.336 -8.927 1.00 23.33 C ATOM 124 CD1 TYR A 8 -6.204 -10.337 -8.410 1.00 33.32 C ATOM 125 CD2 TYR A 8 -6.420 -8.146 -9.323 1.00 71.54 C ATOM 126 CE1 TYR A 8 -4.839 -10.159 -8.292 1.00 74.01 C ATOM 127 CE2 TYR A 8 -5.056 -7.960 -9.211 1.00 10.12 C ATOM 128 CZ TYR A 8 -4.270 -8.969 -8.694 1.00 40.14 C ATOM 129 OH TYR A 8 -2.911 -8.786 -8.579 1.00 61.52 O ATOM 0 H TYR A 8 -8.745 -6.704 -7.696 1.00 11.20 H new ATOM 0 HA TYR A 8 -10.381 -8.948 -8.169 1.00 23.42 H new ATOM 0 HB2 TYR A 8 -8.744 -10.587 -8.882 1.00 31.34 H new ATOM 0 HB3 TYR A 8 -8.815 -9.304 -10.074 1.00 31.34 H new ATOM 0 HD1 TYR A 8 -6.646 -11.271 -8.095 1.00 33.32 H new ATOM 0 HD2 TYR A 8 -7.032 -7.353 -9.725 1.00 71.54 H new ATOM 0 HE1 TYR A 8 -4.221 -10.947 -7.887 1.00 74.01 H new ATOM 0 HE2 TYR A 8 -4.607 -7.030 -9.526 1.00 10.12 H new ATOM 0 HH TYR A 8 -2.672 -7.894 -8.908 1.00 61.52 H new ATOM 139 N ARG A 9 -8.753 -10.222 -6.302 1.00 62.41 N ATOM 140 CA ARG A 9 -8.330 -10.612 -4.962 1.00 54.21 C ATOM 141 C ARG A 9 -6.927 -11.210 -4.987 1.00 60.30 C ATOM 142 O ARG A 9 -6.745 -12.427 -5.029 1.00 31.34 O ATOM 143 CB ARG A 9 -9.316 -11.619 -4.366 1.00 65.24 C ATOM 144 CG ARG A 9 -9.713 -12.725 -5.330 1.00 72.21 C ATOM 145 CD ARG A 9 -10.733 -13.666 -4.708 1.00 55.23 C ATOM 146 NE ARG A 9 -11.054 -14.786 -5.589 1.00 41.43 N ATOM 147 CZ ARG A 9 -11.834 -15.800 -5.234 1.00 21.50 C ATOM 148 NH1 ARG A 9 -12.371 -15.836 -4.022 1.00 45.21 N ATOM 149 NH2 ARG A 9 -12.079 -16.783 -6.092 1.00 1.40 N ATOM 0 H ARG A 9 -8.939 -11.004 -6.930 1.00 62.41 H new ATOM 0 HA ARG A 9 -8.313 -9.718 -4.339 1.00 54.21 H new ATOM 0 HB2 ARG A 9 -8.873 -12.066 -3.476 1.00 65.24 H new ATOM 0 HB3 ARG A 9 -10.213 -11.090 -4.044 1.00 65.24 H new ATOM 0 HG2 ARG A 9 -10.127 -12.287 -6.238 1.00 72.21 H new ATOM 0 HG3 ARG A 9 -8.827 -13.289 -5.623 1.00 72.21 H new ATOM 0 HD2 ARG A 9 -10.345 -14.048 -3.763 1.00 55.23 H new ATOM 0 HD3 ARG A 9 -11.644 -13.113 -4.479 1.00 55.23 H new ATOM 0 HE ARG A 9 -10.657 -14.789 -6.529 1.00 41.43 H new ATOM 0 HH11 ARG A 9 -12.185 -15.083 -3.359 1.00 45.21 H new ATOM 0 HH12 ARG A 9 -12.970 -16.616 -3.752 1.00 45.21 H new ATOM 0 HH21 ARG A 9 -11.668 -16.760 -7.025 1.00 1.40 H new ATOM 0 HH22 ARG A 9 -12.678 -17.561 -5.818 1.00 1.40 H new ATOM 163 N PRO A 10 -5.910 -10.336 -4.962 1.00 30.14 N ATOM 164 CA PRO A 10 -4.505 -10.755 -4.981 1.00 34.05 C ATOM 165 C PRO A 10 -4.085 -11.432 -3.680 1.00 43.15 C ATOM 166 O PRO A 10 -4.779 -11.339 -2.668 1.00 51.03 O ATOM 167 CB PRO A 10 -3.745 -9.440 -5.169 1.00 15.42 C ATOM 168 CG PRO A 10 -4.656 -8.395 -4.624 1.00 15.53 C ATOM 169 CD PRO A 10 -6.053 -8.871 -4.912 1.00 32.41 C ATOM 0 HA PRO A 10 -4.309 -11.491 -5.761 1.00 34.05 H new ATOM 0 HB2 PRO A 10 -2.794 -9.453 -4.637 1.00 15.42 H new ATOM 0 HB3 PRO A 10 -3.520 -9.260 -6.220 1.00 15.42 H new ATOM 0 HG2 PRO A 10 -4.502 -8.263 -3.553 1.00 15.53 H new ATOM 0 HG3 PRO A 10 -4.468 -7.430 -5.094 1.00 15.53 H new ATOM 0 HD2 PRO A 10 -6.751 -8.562 -4.134 1.00 32.41 H new ATOM 0 HD3 PRO A 10 -6.428 -8.471 -5.854 1.00 32.41 H new ATOM 177 N SER A 11 -2.943 -12.112 -3.715 1.00 75.42 N ATOM 178 CA SER A 11 -2.432 -12.808 -2.540 1.00 50.20 C ATOM 179 C SER A 11 -1.546 -11.887 -1.707 1.00 23.02 C ATOM 180 O SER A 11 -0.428 -12.248 -1.339 1.00 21.45 O ATOM 181 CB SER A 11 -1.644 -14.051 -2.959 1.00 53.52 C ATOM 182 OG SER A 11 -1.780 -15.087 -2.003 1.00 33.23 O ATOM 0 H SER A 11 -2.355 -12.196 -4.544 1.00 75.42 H new ATOM 0 HA SER A 11 -3.282 -13.115 -1.931 1.00 50.20 H new ATOM 0 HB2 SER A 11 -1.997 -14.399 -3.930 1.00 53.52 H new ATOM 0 HB3 SER A 11 -0.591 -13.796 -3.076 1.00 53.52 H new ATOM 0 HG SER A 11 -1.269 -15.870 -2.295 1.00 33.23 H new ATOM 188 N VAL A 12 -2.053 -10.694 -1.413 1.00 73.10 N ATOM 189 CA VAL A 12 -1.310 -9.720 -0.623 1.00 24.54 C ATOM 190 C VAL A 12 -1.248 -10.135 0.843 1.00 1.33 C ATOM 191 O VAL A 12 -2.114 -10.848 1.349 1.00 31.35 O ATOM 192 CB VAL A 12 -1.939 -8.318 -0.722 1.00 70.24 C ATOM 193 CG1 VAL A 12 -1.742 -7.742 -2.116 1.00 64.12 C ATOM 194 CG2 VAL A 12 -3.416 -8.371 -0.363 1.00 11.14 C ATOM 0 H VAL A 12 -2.976 -10.379 -1.711 1.00 73.10 H new ATOM 0 HA VAL A 12 -0.300 -9.686 -1.032 1.00 24.54 H new ATOM 0 HB VAL A 12 -1.438 -7.663 -0.009 1.00 70.24 H new ATOM 0 HG11 VAL A 12 -2.193 -6.751 -2.167 1.00 64.12 H new ATOM 0 HG12 VAL A 12 -0.676 -7.667 -2.332 1.00 64.12 H new ATOM 0 HG13 VAL A 12 -2.216 -8.394 -2.850 1.00 64.12 H new ATOM 0 HG21 VAL A 12 -3.845 -7.372 -0.438 1.00 11.14 H new ATOM 0 HG22 VAL A 12 -3.934 -9.041 -1.050 1.00 11.14 H new ATOM 0 HG23 VAL A 12 -3.530 -8.739 0.657 1.00 11.14 H new ATOM 204 N PRO A 13 -0.200 -9.677 1.544 1.00 64.12 N ATOM 205 CA PRO A 13 0.000 -9.987 2.963 1.00 42.43 C ATOM 206 C PRO A 13 -1.024 -9.295 3.857 1.00 63.45 C ATOM 207 O PRO A 13 -1.722 -8.379 3.423 1.00 22.32 O ATOM 208 CB PRO A 13 1.406 -9.452 3.248 1.00 61.43 C ATOM 209 CG PRO A 13 1.617 -8.381 2.234 1.00 61.41 C ATOM 210 CD PRO A 13 0.871 -8.822 1.005 1.00 41.12 C ATOM 0 HA PRO A 13 -0.116 -11.051 3.168 1.00 42.43 H new ATOM 0 HB2 PRO A 13 1.482 -9.058 4.261 1.00 61.43 H new ATOM 0 HB3 PRO A 13 2.155 -10.238 3.155 1.00 61.43 H new ATOM 0 HG2 PRO A 13 1.243 -7.423 2.595 1.00 61.41 H new ATOM 0 HG3 PRO A 13 2.678 -8.249 2.020 1.00 61.41 H new ATOM 0 HD2 PRO A 13 0.468 -7.973 0.453 1.00 41.12 H new ATOM 0 HD3 PRO A 13 1.516 -9.371 0.319 1.00 41.12 H new ATOM 218 N ALA A 14 -1.107 -9.740 5.106 1.00 34.11 N ATOM 219 CA ALA A 14 -2.044 -9.162 6.061 1.00 33.15 C ATOM 220 C ALA A 14 -1.896 -7.646 6.127 1.00 11.13 C ATOM 221 O ALA A 14 -2.876 -6.924 6.312 1.00 11.45 O ATOM 222 CB ALA A 14 -1.839 -9.775 7.439 1.00 43.30 C ATOM 0 H ALA A 14 -0.537 -10.499 5.480 1.00 34.11 H new ATOM 0 HA ALA A 14 -3.055 -9.387 5.722 1.00 33.15 H new ATOM 0 HB1 ALA A 14 -2.545 -9.334 8.142 1.00 43.30 H new ATOM 0 HB2 ALA A 14 -2.003 -10.851 7.387 1.00 43.30 H new ATOM 0 HB3 ALA A 14 -0.821 -9.579 7.777 1.00 43.30 H new ATOM 228 N HIS A 15 -0.665 -7.169 5.975 1.00 24.11 N ATOM 229 CA HIS A 15 -0.388 -5.738 6.017 1.00 13.55 C ATOM 230 C HIS A 15 0.229 -5.264 4.705 1.00 61.30 C ATOM 231 O HIS A 15 1.218 -5.827 4.235 1.00 42.31 O ATOM 232 CB HIS A 15 0.548 -5.412 7.182 1.00 53.53 C ATOM 233 CG HIS A 15 1.727 -6.330 7.278 1.00 75.32 C ATOM 234 ND1 HIS A 15 1.639 -7.618 7.763 1.00 25.12 N ATOM 235 CD2 HIS A 15 3.025 -6.142 6.946 1.00 61.04 C ATOM 236 CE1 HIS A 15 2.834 -8.182 7.727 1.00 12.51 C ATOM 237 NE2 HIS A 15 3.692 -7.307 7.235 1.00 44.14 N ATOM 0 H HIS A 15 0.157 -7.753 5.822 1.00 24.11 H new ATOM 0 HA HIS A 15 -1.333 -5.215 6.163 1.00 13.55 H new ATOM 0 HB2 HIS A 15 0.904 -4.387 7.076 1.00 53.53 H new ATOM 0 HB3 HIS A 15 -0.015 -5.459 8.114 1.00 53.53 H new ATOM 0 HD2 HIS A 15 3.456 -5.243 6.531 1.00 61.04 H new ATOM 0 HE1 HIS A 15 3.069 -9.187 8.046 1.00 12.51 H new ATOM 0 HE2 HIS A 15 4.689 -7.470 7.093 1.00 44.14 H new ATOM 245 N ARG A 16 -0.362 -4.228 4.118 1.00 25.34 N ATOM 246 CA ARG A 16 0.129 -3.681 2.859 1.00 24.23 C ATOM 247 C ARG A 16 0.472 -2.202 3.006 1.00 4.34 C ATOM 248 O ARG A 16 0.189 -1.397 2.119 1.00 72.34 O ATOM 249 CB ARG A 16 -0.915 -3.867 1.757 1.00 44.54 C ATOM 250 CG ARG A 16 -2.219 -3.134 2.024 1.00 52.13 C ATOM 251 CD ARG A 16 -3.206 -4.011 2.778 1.00 75.04 C ATOM 252 NE ARG A 16 -4.073 -4.762 1.873 1.00 23.31 N ATOM 253 CZ ARG A 16 -5.205 -5.344 2.254 1.00 64.13 C ATOM 254 NH1 ARG A 16 -5.605 -5.261 3.515 1.00 70.01 N ATOM 255 NH2 ARG A 16 -5.939 -6.010 1.372 1.00 62.33 N ATOM 0 H ARG A 16 -1.181 -3.751 4.494 1.00 25.34 H new ATOM 0 HA ARG A 16 1.036 -4.221 2.586 1.00 24.23 H new ATOM 0 HB2 ARG A 16 -0.499 -3.519 0.812 1.00 44.54 H new ATOM 0 HB3 ARG A 16 -1.123 -4.931 1.641 1.00 44.54 H new ATOM 0 HG2 ARG A 16 -2.019 -2.231 2.601 1.00 52.13 H new ATOM 0 HG3 ARG A 16 -2.660 -2.817 1.079 1.00 52.13 H new ATOM 0 HD2 ARG A 16 -2.660 -4.705 3.416 1.00 75.04 H new ATOM 0 HD3 ARG A 16 -3.817 -3.389 3.433 1.00 75.04 H new ATOM 0 HE ARG A 16 -3.794 -4.844 0.895 1.00 23.31 H new ATOM 0 HH11 ARG A 16 -5.043 -4.749 4.196 1.00 70.01 H new ATOM 0 HH12 ARG A 16 -6.474 -5.709 3.805 1.00 70.01 H new ATOM 0 HH21 ARG A 16 -5.634 -6.075 0.401 1.00 62.33 H new ATOM 0 HH22 ARG A 16 -6.808 -6.457 1.665 1.00 62.33 H new ATOM 269 N ARG A 17 1.083 -1.850 4.133 1.00 25.41 N ATOM 270 CA ARG A 17 1.463 -0.468 4.397 1.00 4.22 C ATOM 271 C ARG A 17 2.719 -0.405 5.262 1.00 43.35 C ATOM 272 O ARG A 17 3.267 -1.435 5.656 1.00 53.51 O ATOM 273 CB ARG A 17 0.318 0.275 5.088 1.00 42.11 C ATOM 274 CG ARG A 17 -0.634 0.960 4.121 1.00 20.02 C ATOM 275 CD ARG A 17 -1.731 1.712 4.859 1.00 61.03 C ATOM 276 NE ARG A 17 -2.277 2.805 4.060 1.00 53.54 N ATOM 277 CZ ARG A 17 -3.197 3.654 4.506 1.00 5.02 C ATOM 278 NH1 ARG A 17 -3.669 3.536 5.739 1.00 32.13 N ATOM 279 NH2 ARG A 17 -3.644 4.624 3.719 1.00 74.31 N ATOM 0 H ARG A 17 1.325 -2.503 4.878 1.00 25.41 H new ATOM 0 HA ARG A 17 1.675 0.013 3.442 1.00 4.22 H new ATOM 0 HB2 ARG A 17 -0.244 -0.430 5.700 1.00 42.11 H new ATOM 0 HB3 ARG A 17 0.736 1.021 5.764 1.00 42.11 H new ATOM 0 HG2 ARG A 17 -0.077 1.653 3.490 1.00 20.02 H new ATOM 0 HG3 ARG A 17 -1.081 0.217 3.461 1.00 20.02 H new ATOM 0 HD2 ARG A 17 -2.531 1.020 5.122 1.00 61.03 H new ATOM 0 HD3 ARG A 17 -1.333 2.109 5.793 1.00 61.03 H new ATOM 0 HE ARG A 17 -1.933 2.924 3.107 1.00 53.54 H new ATOM 0 HH11 ARG A 17 -3.326 2.793 6.347 1.00 32.13 H new ATOM 0 HH12 ARG A 17 -4.375 4.189 6.079 1.00 32.13 H new ATOM 0 HH21 ARG A 17 -3.282 4.719 2.770 1.00 74.31 H new ATOM 0 HH22 ARG A 17 -4.350 5.275 4.063 1.00 74.31 H new ATOM 293 N VAL A 18 3.171 0.811 5.552 1.00 42.21 N ATOM 294 CA VAL A 18 4.362 1.009 6.370 1.00 50.13 C ATOM 295 C VAL A 18 4.019 0.983 7.855 1.00 42.21 C ATOM 296 O VAL A 18 4.865 0.667 8.692 1.00 13.41 O ATOM 297 CB VAL A 18 5.056 2.344 6.037 1.00 34.44 C ATOM 298 CG1 VAL A 18 4.124 3.513 6.314 1.00 13.55 C ATOM 299 CG2 VAL A 18 6.348 2.483 6.827 1.00 65.43 C ATOM 0 H VAL A 18 2.730 1.674 5.233 1.00 42.21 H new ATOM 0 HA VAL A 18 5.042 0.188 6.143 1.00 50.13 H new ATOM 0 HB VAL A 18 5.303 2.351 4.975 1.00 34.44 H new ATOM 0 HG11 VAL A 18 4.631 4.447 6.073 1.00 13.55 H new ATOM 0 HG12 VAL A 18 3.228 3.417 5.700 1.00 13.55 H new ATOM 0 HG13 VAL A 18 3.844 3.513 7.367 1.00 13.55 H new ATOM 0 HG21 VAL A 18 6.825 3.431 6.580 1.00 65.43 H new ATOM 0 HG22 VAL A 18 6.127 2.455 7.894 1.00 65.43 H new ATOM 0 HG23 VAL A 18 7.019 1.662 6.574 1.00 65.43 H new ATOM 309 N ARG A 19 2.773 1.317 8.175 1.00 62.11 N ATOM 310 CA ARG A 19 2.318 1.333 9.560 1.00 61.41 C ATOM 311 C ARG A 19 1.020 0.545 9.715 1.00 42.33 C ATOM 312 O ARG A 19 -0.049 1.125 9.902 1.00 71.31 O ATOM 313 CB ARG A 19 2.114 2.772 10.036 1.00 51.13 C ATOM 314 CG ARG A 19 3.407 3.483 10.398 1.00 45.23 C ATOM 315 CD ARG A 19 3.141 4.768 11.166 1.00 13.11 C ATOM 316 NE ARG A 19 4.307 5.647 11.184 1.00 13.21 N ATOM 317 CZ ARG A 19 4.293 6.876 11.688 1.00 12.04 C ATOM 318 NH1 ARG A 19 3.179 7.368 12.214 1.00 44.01 N ATOM 319 NH2 ARG A 19 5.395 7.615 11.668 1.00 14.33 N ATOM 0 H ARG A 19 2.061 1.580 7.494 1.00 62.11 H new ATOM 0 HA ARG A 19 3.085 0.861 10.174 1.00 61.41 H new ATOM 0 HB2 ARG A 19 1.606 3.336 9.254 1.00 51.13 H new ATOM 0 HB3 ARG A 19 1.456 2.768 10.905 1.00 51.13 H new ATOM 0 HG2 ARG A 19 4.031 2.822 10.999 1.00 45.23 H new ATOM 0 HG3 ARG A 19 3.965 3.710 9.490 1.00 45.23 H new ATOM 0 HD2 ARG A 19 2.299 5.292 10.714 1.00 13.11 H new ATOM 0 HD3 ARG A 19 2.854 4.526 12.189 1.00 13.11 H new ATOM 0 HE ARG A 19 5.180 5.298 10.788 1.00 13.21 H new ATOM 0 HH11 ARG A 19 2.330 6.802 12.232 1.00 44.01 H new ATOM 0 HH12 ARG A 19 3.171 8.312 12.600 1.00 44.01 H new ATOM 0 HH21 ARG A 19 6.254 7.239 11.265 1.00 14.33 H new ATOM 0 HH22 ARG A 19 5.383 8.559 12.055 1.00 14.33 H new ATOM 333 N GLU A 20 1.123 -0.778 9.634 1.00 2.45 N ATOM 334 CA GLU A 20 -0.043 -1.643 9.764 1.00 31.23 C ATOM 335 C GLU A 20 0.329 -2.959 10.442 1.00 13.12 C ATOM 336 O GLU A 20 1.175 -3.705 9.951 1.00 60.44 O ATOM 337 CB GLU A 20 -0.656 -1.920 8.390 1.00 62.31 C ATOM 338 CG GLU A 20 -2.145 -2.221 8.437 1.00 45.45 C ATOM 339 CD GLU A 20 -2.989 -0.967 8.558 1.00 30.15 C ATOM 340 OE1 GLU A 20 -3.942 -0.815 7.765 1.00 5.21 O ATOM 341 OE2 GLU A 20 -2.698 -0.139 9.446 1.00 3.22 O ATOM 0 H GLU A 20 2.001 -1.273 9.479 1.00 2.45 H new ATOM 0 HA GLU A 20 -0.777 -1.129 10.384 1.00 31.23 H new ATOM 0 HB2 GLU A 20 -0.489 -1.057 7.746 1.00 62.31 H new ATOM 0 HB3 GLU A 20 -0.138 -2.763 7.934 1.00 62.31 H new ATOM 0 HG2 GLU A 20 -2.431 -2.762 7.535 1.00 45.45 H new ATOM 0 HG3 GLU A 20 -2.353 -2.878 9.282 1.00 45.45 H new ATOM 348 N SER A 21 -0.310 -3.236 11.575 1.00 51.55 N ATOM 349 CA SER A 21 -0.044 -4.458 12.323 1.00 32.41 C ATOM 350 C SER A 21 -1.344 -5.179 12.666 1.00 75.34 C ATOM 351 O SER A 21 -1.764 -5.241 13.821 1.00 21.44 O ATOM 352 CB SER A 21 0.728 -4.139 13.605 1.00 60.24 C ATOM 353 OG SER A 21 1.523 -5.240 14.008 1.00 25.33 O ATOM 0 H SER A 21 -1.015 -2.630 11.994 1.00 51.55 H new ATOM 0 HA SER A 21 0.561 -5.113 11.696 1.00 32.41 H new ATOM 0 HB2 SER A 21 1.363 -3.268 13.444 1.00 60.24 H new ATOM 0 HB3 SER A 21 0.028 -3.881 14.400 1.00 60.24 H new ATOM 0 HG SER A 21 2.008 -5.011 14.828 1.00 25.33 H new ATOM 359 N PRO A 22 -1.999 -5.738 11.637 1.00 40.14 N ATOM 360 CA PRO A 22 -3.261 -6.465 11.802 1.00 21.33 C ATOM 361 C PRO A 22 -3.074 -7.792 12.531 1.00 51.31 C ATOM 362 O PRO A 22 -3.242 -8.862 11.945 1.00 31.44 O ATOM 363 CB PRO A 22 -3.723 -6.706 10.363 1.00 30.10 C ATOM 364 CG PRO A 22 -2.472 -6.686 9.555 1.00 43.21 C ATOM 365 CD PRO A 22 -1.557 -5.703 10.232 1.00 12.14 C ATOM 0 HA PRO A 22 -3.977 -5.907 12.406 1.00 21.33 H new ATOM 0 HB2 PRO A 22 -4.240 -7.661 10.268 1.00 30.10 H new ATOM 0 HB3 PRO A 22 -4.418 -5.933 10.036 1.00 30.10 H new ATOM 0 HG2 PRO A 22 -2.019 -7.676 9.513 1.00 43.21 H new ATOM 0 HG3 PRO A 22 -2.676 -6.385 8.527 1.00 43.21 H new ATOM 0 HD2 PRO A 22 -0.511 -5.993 10.132 1.00 12.14 H new ATOM 0 HD3 PRO A 22 -1.653 -4.705 9.805 1.00 12.14 H new ATOM 373 N LEU A 23 -2.726 -7.715 13.811 1.00 52.54 N ATOM 374 CA LEU A 23 -2.517 -8.910 14.620 1.00 0.00 C ATOM 375 C LEU A 23 -3.697 -9.147 15.557 1.00 52.32 C ATOM 376 O LEU A 23 -4.391 -10.158 15.454 1.00 21.42 O ATOM 377 CB LEU A 23 -1.226 -8.782 15.430 1.00 2.32 C ATOM 378 CG LEU A 23 0.072 -9.075 14.676 1.00 34.22 C ATOM 379 CD1 LEU A 23 0.048 -10.483 14.101 1.00 50.32 C ATOM 380 CD2 LEU A 23 0.291 -8.050 13.574 1.00 42.25 C ATOM 0 H LEU A 23 -2.583 -6.837 14.311 1.00 52.54 H new ATOM 0 HA LEU A 23 -2.434 -9.764 13.947 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -1.170 -7.769 15.829 1.00 2.32 H new ATOM 0 HB3 LEU A 23 -1.288 -9.458 16.283 1.00 2.32 H new ATOM 0 HG LEU A 23 0.902 -9.006 15.379 1.00 34.22 H new ATOM 0 HD11 LEU A 23 0.979 -10.674 13.568 1.00 50.32 H new ATOM 0 HD12 LEU A 23 -0.062 -11.205 14.910 1.00 50.32 H new ATOM 0 HD13 LEU A 23 -0.791 -10.580 13.412 1.00 50.32 H new ATOM 0 HD21 LEU A 23 1.219 -8.274 13.048 1.00 42.25 H new ATOM 0 HD22 LEU A 23 -0.542 -8.087 12.872 1.00 42.25 H new ATOM 0 HD23 LEU A 23 0.353 -7.053 14.011 1.00 42.25 H new ATOM 392 N SER A 24 -3.920 -8.206 16.469 1.00 54.33 N ATOM 393 CA SER A 24 -5.016 -8.312 17.425 1.00 71.50 C ATOM 394 C SER A 24 -6.239 -7.542 16.938 1.00 54.02 C ATOM 395 O SER A 24 -7.038 -7.054 17.737 1.00 10.41 O ATOM 396 CB SER A 24 -4.580 -7.786 18.794 1.00 64.34 C ATOM 397 OG SER A 24 -3.395 -8.429 19.233 1.00 52.51 O ATOM 0 H SER A 24 -3.356 -7.362 16.566 1.00 54.33 H new ATOM 0 HA SER A 24 -5.284 -9.365 17.517 1.00 71.50 H new ATOM 0 HB2 SER A 24 -4.415 -6.710 18.738 1.00 64.34 H new ATOM 0 HB3 SER A 24 -5.376 -7.949 19.520 1.00 64.34 H new ATOM 0 HG SER A 24 -3.136 -8.075 20.109 1.00 52.51 H new ATOM 403 N SER A 25 -6.379 -7.437 15.620 1.00 21.41 N ATOM 404 CA SER A 25 -7.502 -6.723 15.025 1.00 73.34 C ATOM 405 C SER A 25 -8.753 -7.596 15.007 1.00 32.50 C ATOM 406 O SER A 25 -9.860 -7.120 15.261 1.00 23.33 O ATOM 407 CB SER A 25 -7.156 -6.280 13.602 1.00 62.21 C ATOM 408 OG SER A 25 -7.847 -5.093 13.255 1.00 2.41 O ATOM 0 H SER A 25 -5.728 -7.838 14.944 1.00 21.41 H new ATOM 0 HA SER A 25 -7.703 -5.842 15.634 1.00 73.34 H new ATOM 0 HB2 SER A 25 -6.082 -6.116 13.520 1.00 62.21 H new ATOM 0 HB3 SER A 25 -7.412 -7.072 12.899 1.00 62.21 H new ATOM 0 HG SER A 25 -7.607 -4.830 12.342 1.00 2.41 H new ATOM 414 N ASP A 26 -8.569 -8.877 14.705 1.00 41.11 N ATOM 415 CA ASP A 26 -9.681 -9.818 14.655 1.00 73.53 C ATOM 416 C ASP A 26 -10.127 -10.208 16.061 1.00 74.15 C ATOM 417 O ASP A 26 -11.290 -10.546 16.282 1.00 23.12 O ATOM 418 CB ASP A 26 -9.284 -11.068 13.867 1.00 34.24 C ATOM 419 CG ASP A 26 -10.487 -11.838 13.358 1.00 11.10 C ATOM 420 OD1 ASP A 26 -11.172 -12.481 14.181 1.00 54.02 O ATOM 421 OD2 ASP A 26 -10.744 -11.797 12.137 1.00 43.52 O ATOM 0 H ASP A 26 -7.660 -9.287 14.491 1.00 41.11 H new ATOM 0 HA ASP A 26 -10.515 -9.330 14.151 1.00 73.53 H new ATOM 0 HB2 ASP A 26 -8.658 -10.778 13.023 1.00 34.24 H new ATOM 0 HB3 ASP A 26 -8.682 -11.718 14.502 1.00 34.24 H new ATOM 426 N ALA A 27 -9.195 -10.159 17.006 1.00 31.44 N ATOM 427 CA ALA A 27 -9.492 -10.506 18.391 1.00 73.34 C ATOM 428 C ALA A 27 -10.642 -9.664 18.933 1.00 72.12 C ATOM 429 O ALA A 27 -11.342 -10.075 19.859 1.00 72.54 O ATOM 430 CB ALA A 27 -8.253 -10.331 19.256 1.00 34.23 C ATOM 0 H ALA A 27 -8.228 -9.882 16.839 1.00 31.44 H new ATOM 0 HA ALA A 27 -9.797 -11.552 18.421 1.00 73.34 H new ATOM 0 HB1 ALA A 27 -8.489 -10.593 20.287 1.00 34.23 H new ATOM 0 HB2 ALA A 27 -7.458 -10.981 18.889 1.00 34.23 H new ATOM 0 HB3 ALA A 27 -7.922 -9.293 19.212 1.00 34.23 H new ATOM 436 N ILE A 28 -10.831 -8.484 18.351 1.00 22.43 N ATOM 437 CA ILE A 28 -11.896 -7.585 18.777 1.00 73.34 C ATOM 438 C ILE A 28 -13.241 -8.303 18.810 1.00 71.42 C ATOM 439 O ILE A 28 -14.060 -8.069 19.699 1.00 74.25 O ATOM 440 CB ILE A 28 -12.004 -6.361 17.849 1.00 44.24 C ATOM 441 CG1 ILE A 28 -10.675 -5.602 17.814 1.00 73.25 C ATOM 442 CG2 ILE A 28 -13.130 -5.446 18.306 1.00 31.54 C ATOM 443 CD1 ILE A 28 -10.656 -4.463 16.818 1.00 30.41 C ATOM 0 H ILE A 28 -10.261 -8.129 17.584 1.00 22.43 H new ATOM 0 HA ILE A 28 -11.641 -7.248 19.782 1.00 73.34 H new ATOM 0 HB ILE A 28 -12.231 -6.707 16.841 1.00 44.24 H new ATOM 0 HG12 ILE A 28 -10.464 -5.208 18.808 1.00 73.25 H new ATOM 0 HG13 ILE A 28 -9.874 -6.300 17.571 1.00 73.25 H new ATOM 0 HG21 ILE A 28 -13.193 -4.586 17.640 1.00 31.54 H new ATOM 0 HG22 ILE A 28 -14.073 -5.991 18.285 1.00 31.54 H new ATOM 0 HG23 ILE A 28 -12.932 -5.104 19.322 1.00 31.54 H new ATOM 0 HD11 ILE A 28 -9.684 -3.970 16.847 1.00 30.41 H new ATOM 0 HD12 ILE A 28 -10.835 -4.853 15.816 1.00 30.41 H new ATOM 0 HD13 ILE A 28 -11.435 -3.744 17.072 1.00 30.41 H new ATOM 455 N PHE A 29 -13.461 -9.181 17.836 1.00 14.32 N ATOM 456 CA PHE A 29 -14.707 -9.935 17.754 1.00 42.31 C ATOM 457 C PHE A 29 -14.572 -11.285 18.452 1.00 14.33 C ATOM 458 O PHE A 29 -15.557 -11.853 18.925 1.00 61.54 O ATOM 459 CB PHE A 29 -15.107 -10.142 16.292 1.00 43.24 C ATOM 460 CG PHE A 29 -16.571 -10.417 16.104 1.00 72.21 C ATOM 461 CD1 PHE A 29 -17.417 -9.435 15.615 1.00 73.02 C ATOM 462 CD2 PHE A 29 -17.102 -11.658 16.417 1.00 61.30 C ATOM 463 CE1 PHE A 29 -18.765 -9.685 15.440 1.00 35.35 C ATOM 464 CE2 PHE A 29 -18.449 -11.914 16.244 1.00 30.44 C ATOM 465 CZ PHE A 29 -19.282 -10.926 15.757 1.00 70.43 C ATOM 0 H PHE A 29 -12.793 -9.388 17.093 1.00 14.32 H new ATOM 0 HA PHE A 29 -15.484 -9.361 18.258 1.00 42.31 H new ATOM 0 HB2 PHE A 29 -14.836 -9.254 15.720 1.00 43.24 H new ATOM 0 HB3 PHE A 29 -14.534 -10.973 15.881 1.00 43.24 H new ATOM 0 HD1 PHE A 29 -17.018 -8.462 15.368 1.00 73.02 H new ATOM 0 HD2 PHE A 29 -16.456 -12.434 16.800 1.00 61.30 H new ATOM 0 HE1 PHE A 29 -19.413 -8.911 15.056 1.00 35.35 H new ATOM 0 HE2 PHE A 29 -18.850 -12.886 16.490 1.00 30.44 H new ATOM 0 HZ PHE A 29 -20.336 -11.123 15.624 1.00 70.43 H new ATOM 475 N LYS A 30 -13.346 -11.793 18.513 1.00 13.03 N ATOM 476 CA LYS A 30 -13.080 -13.076 19.154 1.00 51.53 C ATOM 477 C LYS A 30 -13.536 -13.062 20.609 1.00 12.12 C ATOM 478 O LYS A 30 -13.865 -14.104 21.175 1.00 22.11 O ATOM 479 CB LYS A 30 -11.588 -13.406 19.079 1.00 62.31 C ATOM 480 CG LYS A 30 -11.277 -14.873 19.322 1.00 1.15 C ATOM 481 CD LYS A 30 -11.671 -15.732 18.133 1.00 54.44 C ATOM 482 CE LYS A 30 -10.965 -17.078 18.158 1.00 24.23 C ATOM 483 NZ LYS A 30 -9.485 -16.930 18.075 1.00 12.22 N ATOM 0 H LYS A 30 -12.520 -11.336 18.126 1.00 13.03 H new ATOM 0 HA LYS A 30 -13.643 -13.843 18.623 1.00 51.53 H new ATOM 0 HB2 LYS A 30 -11.210 -13.121 18.097 1.00 62.31 H new ATOM 0 HB3 LYS A 30 -11.054 -12.803 19.813 1.00 62.31 H new ATOM 0 HG2 LYS A 30 -10.212 -14.992 19.520 1.00 1.15 H new ATOM 0 HG3 LYS A 30 -11.807 -15.216 20.211 1.00 1.15 H new ATOM 0 HD2 LYS A 30 -12.750 -15.886 18.136 1.00 54.44 H new ATOM 0 HD3 LYS A 30 -11.426 -15.209 17.208 1.00 54.44 H new ATOM 0 HE2 LYS A 30 -11.226 -17.608 19.074 1.00 24.23 H new ATOM 0 HE3 LYS A 30 -11.316 -17.688 17.326 1.00 24.23 H new ATOM 0 HZ1 LYS A 30 -9.073 -17.791 17.662 1.00 12.22 H new ATOM 0 HZ2 LYS A 30 -9.251 -16.112 17.476 1.00 12.22 H new ATOM 0 HZ3 LYS A 30 -9.097 -16.783 19.029 1.00 12.22 H new ATOM 497 N GLN A 31 -13.555 -11.875 21.208 1.00 62.43 N ATOM 498 CA GLN A 31 -13.972 -11.728 22.597 1.00 2.41 C ATOM 499 C GLN A 31 -15.468 -11.981 22.746 1.00 33.43 C ATOM 500 O GLN A 31 -15.928 -12.443 23.790 1.00 34.05 O ATOM 501 CB GLN A 31 -13.626 -10.328 23.109 1.00 33.33 C ATOM 502 CG GLN A 31 -13.563 -10.234 24.625 1.00 14.32 C ATOM 503 CD GLN A 31 -13.168 -8.852 25.108 1.00 63.12 C ATOM 504 OE1 GLN A 31 -13.459 -7.848 24.458 1.00 51.23 O ATOM 505 NE2 GLN A 31 -12.500 -8.794 26.254 1.00 0.21 N ATOM 0 H GLN A 31 -13.287 -11.002 20.753 1.00 62.43 H new ATOM 0 HA GLN A 31 -13.436 -12.468 23.191 1.00 2.41 H new ATOM 0 HB2 GLN A 31 -12.664 -10.026 22.694 1.00 33.33 H new ATOM 0 HB3 GLN A 31 -14.369 -9.621 22.740 1.00 33.33 H new ATOM 0 HG2 GLN A 31 -14.535 -10.496 25.042 1.00 14.32 H new ATOM 0 HG3 GLN A 31 -12.847 -10.965 25.001 1.00 14.32 H new ATOM 0 HE21 GLN A 31 -12.280 -9.652 26.760 1.00 0.21 H new ATOM 0 HE22 GLN A 31 -12.207 -7.892 26.628 1.00 0.21 H new ATOM 514 N SER A 32 -16.223 -11.676 21.695 1.00 21.45 N ATOM 515 CA SER A 32 -17.668 -11.868 21.711 1.00 14.51 C ATOM 516 C SER A 32 -18.022 -13.313 22.050 1.00 44.43 C ATOM 517 O SER A 32 -19.063 -13.586 22.647 1.00 12.31 O ATOM 518 CB SER A 32 -18.269 -11.488 20.356 1.00 11.33 C ATOM 519 OG SER A 32 -19.667 -11.720 20.335 1.00 62.31 O ATOM 0 H SER A 32 -15.858 -11.295 20.822 1.00 21.45 H new ATOM 0 HA SER A 32 -18.087 -11.220 22.481 1.00 14.51 H new ATOM 0 HB2 SER A 32 -18.068 -10.437 20.148 1.00 11.33 H new ATOM 0 HB3 SER A 32 -17.789 -12.067 19.567 1.00 11.33 H new ATOM 0 HG SER A 32 -20.027 -11.468 19.459 1.00 62.31 H new ATOM 525 N HIS A 33 -17.146 -14.235 21.663 1.00 32.32 N ATOM 526 CA HIS A 33 -17.364 -15.653 21.926 1.00 72.44 C ATOM 527 C HIS A 33 -16.264 -16.216 22.820 1.00 4.23 C ATOM 528 O HIS A 33 -16.533 -16.992 23.738 1.00 44.12 O ATOM 529 CB HIS A 33 -17.419 -16.434 20.612 1.00 24.32 C ATOM 530 CG HIS A 33 -17.564 -17.913 20.800 1.00 30.11 C ATOM 531 ND1 HIS A 33 -18.785 -18.553 20.818 1.00 14.15 N ATOM 532 CD2 HIS A 33 -16.632 -18.879 20.977 1.00 53.11 C ATOM 533 CE1 HIS A 33 -18.599 -19.848 21.000 1.00 22.01 C ATOM 534 NE2 HIS A 33 -17.301 -20.072 21.099 1.00 62.22 N ATOM 0 H HIS A 33 -16.280 -14.026 21.167 1.00 32.32 H new ATOM 0 HA HIS A 33 -18.317 -15.759 22.444 1.00 72.44 H new ATOM 0 HB2 HIS A 33 -18.255 -16.068 20.016 1.00 24.32 H new ATOM 0 HB3 HIS A 33 -16.511 -16.236 20.043 1.00 24.32 H new ATOM 0 HD2 HIS A 33 -15.562 -18.738 21.015 1.00 53.11 H new ATOM 0 HE1 HIS A 33 -19.376 -20.596 21.058 1.00 22.01 H new ATOM 0 HE2 HIS A 33 -16.866 -20.983 21.243 1.00 62.22 H new TER 542 HIS A 33