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= -0.708 K(o=-0.71,f=0.015) USER MOD Single : A 1 ASN N :NH3+ 161:sc= -0.236 (180deg=-0.648) 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= -0.0388 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc=-0.00343 X(o=-0.0034,f=-0.36) USER MOD Single : A 21 SER OG : rot 49:sc= 0.792 USER MOD Single : A 24 SER OG : rot 180:sc= 0.00686 USER MOD Single : A 25 SER OG : rot -170:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0411 K(o=-0.041,f=-1.2) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 HIS : no HD1:sc= 0 X(o=0,f=-0.062) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 1.889 1.883 -2.225 1.00 51.45 N ATOM 2 CA ASN A 1 1.702 0.513 -1.762 1.00 4.32 C ATOM 3 C ASN A 1 2.979 -0.302 -1.945 1.00 2.51 C ATOM 4 O ASN A 1 3.721 -0.105 -2.907 1.00 43.02 O ATOM 5 CB ASN A 1 0.548 -0.150 -2.516 1.00 42.12 C ATOM 6 CG ASN A 1 0.810 -0.243 -4.007 1.00 71.20 C ATOM 7 OD1 ASN A 1 1.124 -1.314 -4.528 1.00 12.34 O ATOM 8 ND2 ASN A 1 0.682 0.881 -4.702 1.00 14.44 N ATOM 0 H1 ASN A 1 0.962 2.321 -2.396 1.00 51.45 H new ATOM 0 H2 ASN A 1 2.401 2.427 -1.502 1.00 51.45 H new ATOM 0 H3 ASN A 1 2.438 1.879 -3.108 1.00 51.45 H new ATOM 0 HA ASN A 1 1.461 0.545 -0.699 1.00 4.32 H new ATOM 0 HB2 ASN A 1 0.383 -1.150 -2.116 1.00 42.12 H new ATOM 0 HB3 ASN A 1 -0.367 0.417 -2.345 1.00 42.12 H new ATOM 0 HD21 ASN A 1 0.846 0.880 -5.709 1.00 14.44 H new ATOM 0 HD22 ASN A 1 0.420 1.746 -4.229 1.00 14.44 H new ATOM 15 N VAL A 2 3.228 -1.218 -1.015 1.00 4.13 N ATOM 16 CA VAL A 2 4.414 -2.064 -1.074 1.00 22.23 C ATOM 17 C VAL A 2 4.045 -3.537 -0.941 1.00 30.43 C ATOM 18 O VAL A 2 4.916 -4.396 -0.799 1.00 11.23 O ATOM 19 CB VAL A 2 5.422 -1.697 0.032 1.00 54.11 C ATOM 20 CG1 VAL A 2 4.920 -2.167 1.389 1.00 65.21 C ATOM 21 CG2 VAL A 2 6.789 -2.289 -0.275 1.00 73.13 C ATOM 0 H VAL A 2 2.624 -1.393 -0.212 1.00 4.13 H new ATOM 0 HA VAL A 2 4.876 -1.894 -2.047 1.00 22.23 H new ATOM 0 HB VAL A 2 5.521 -0.612 0.064 1.00 54.11 H new ATOM 0 HG11 VAL A 2 5.645 -1.899 2.158 1.00 65.21 H new ATOM 0 HG12 VAL A 2 3.965 -1.690 1.609 1.00 65.21 H new ATOM 0 HG13 VAL A 2 4.790 -3.249 1.374 1.00 65.21 H new ATOM 0 HG21 VAL A 2 7.488 -2.020 0.517 1.00 73.13 H new ATOM 0 HG22 VAL A 2 6.710 -3.374 -0.336 1.00 73.13 H new ATOM 0 HG23 VAL A 2 7.150 -1.898 -1.226 1.00 73.13 H new ATOM 31 N ASP A 3 2.749 -3.823 -0.988 1.00 75.21 N ATOM 32 CA ASP A 3 2.263 -5.194 -0.874 1.00 40.44 C ATOM 33 C ASP A 3 0.792 -5.284 -1.269 1.00 43.55 C ATOM 34 O ASP A 3 -0.097 -5.122 -0.434 1.00 1.24 O ATOM 35 CB ASP A 3 2.453 -5.708 0.553 1.00 12.35 C ATOM 36 CG ASP A 3 1.816 -4.798 1.586 1.00 73.33 C ATOM 37 OD1 ASP A 3 0.697 -5.112 2.044 1.00 21.51 O ATOM 38 OD2 ASP A 3 2.436 -3.773 1.936 1.00 41.11 O ATOM 0 H ASP A 3 2.015 -3.124 -1.104 1.00 75.21 H new ATOM 0 HA ASP A 3 2.842 -5.816 -1.556 1.00 40.44 H new ATOM 0 HB2 ASP A 3 2.022 -6.706 0.637 1.00 12.35 H new ATOM 0 HB3 ASP A 3 3.518 -5.802 0.763 1.00 12.35 H new ATOM 43 N VAL A 4 0.543 -5.542 -2.550 1.00 3.45 N ATOM 44 CA VAL A 4 -0.819 -5.653 -3.056 1.00 34.01 C ATOM 45 C VAL A 4 -1.033 -6.982 -3.771 1.00 61.31 C ATOM 46 O VAL A 4 -0.446 -7.234 -4.823 1.00 44.14 O ATOM 47 CB VAL A 4 -1.155 -4.502 -4.023 1.00 65.43 C ATOM 48 CG1 VAL A 4 -0.096 -4.393 -5.110 1.00 71.13 C ATOM 49 CG2 VAL A 4 -2.535 -4.702 -4.630 1.00 71.12 C ATOM 0 H VAL A 4 1.267 -5.678 -3.255 1.00 3.45 H new ATOM 0 HA VAL A 4 -1.482 -5.597 -2.193 1.00 34.01 H new ATOM 0 HB VAL A 4 -1.163 -3.568 -3.461 1.00 65.43 H new ATOM 0 HG11 VAL A 4 -0.349 -3.575 -5.784 1.00 71.13 H new ATOM 0 HG12 VAL A 4 0.875 -4.200 -4.654 1.00 71.13 H new ATOM 0 HG13 VAL A 4 -0.054 -5.326 -5.672 1.00 71.13 H new ATOM 0 HG21 VAL A 4 -2.756 -3.880 -5.310 1.00 71.12 H new ATOM 0 HG22 VAL A 4 -2.558 -5.643 -5.179 1.00 71.12 H new ATOM 0 HG23 VAL A 4 -3.282 -4.726 -3.836 1.00 71.12 H new ATOM 59 N ARG A 5 -1.878 -7.830 -3.193 1.00 43.02 N ATOM 60 CA ARG A 5 -2.169 -9.135 -3.775 1.00 43.41 C ATOM 61 C ARG A 5 -3.479 -9.694 -3.229 1.00 12.42 C ATOM 62 O ARG A 5 -3.549 -10.128 -2.079 1.00 13.32 O ATOM 63 CB ARG A 5 -1.026 -10.111 -3.488 1.00 54.01 C ATOM 64 CG ARG A 5 -0.537 -10.070 -2.050 1.00 34.35 C ATOM 65 CD ARG A 5 0.585 -11.069 -1.814 1.00 42.23 C ATOM 66 NE ARG A 5 1.708 -10.854 -2.723 1.00 2.21 N ATOM 67 CZ ARG A 5 2.856 -11.517 -2.642 1.00 5.43 C ATOM 68 NH1 ARG A 5 3.032 -12.432 -1.699 1.00 3.35 N ATOM 69 NH2 ARG A 5 3.832 -11.265 -3.505 1.00 52.34 N ATOM 0 H ARG A 5 -2.373 -7.637 -2.322 1.00 43.02 H new ATOM 0 HA ARG A 5 -2.269 -9.010 -4.853 1.00 43.41 H new ATOM 0 HB2 ARG A 5 -1.356 -11.123 -3.722 1.00 54.01 H new ATOM 0 HB3 ARG A 5 -0.192 -9.886 -4.153 1.00 54.01 H new ATOM 0 HG2 ARG A 5 -0.187 -9.065 -1.812 1.00 34.35 H new ATOM 0 HG3 ARG A 5 -1.366 -10.287 -1.376 1.00 34.35 H new ATOM 0 HD2 ARG A 5 0.932 -10.988 -0.784 1.00 42.23 H new ATOM 0 HD3 ARG A 5 0.202 -12.081 -1.943 1.00 42.23 H new ATOM 0 HE ARG A 5 1.605 -10.157 -3.460 1.00 2.21 H new ATOM 0 HH11 ARG A 5 2.285 -12.628 -1.033 1.00 3.35 H new ATOM 0 HH12 ARG A 5 3.915 -12.940 -1.639 1.00 3.35 H new ATOM 0 HH21 ARG A 5 3.701 -10.561 -4.232 1.00 52.34 H new ATOM 0 HH22 ARG A 5 4.713 -11.775 -3.442 1.00 52.34 H new ATOM 83 N TYR A 6 -4.515 -9.679 -4.061 1.00 3.04 N ATOM 84 CA TYR A 6 -5.824 -10.181 -3.660 1.00 63.44 C ATOM 85 C TYR A 6 -6.530 -10.855 -4.833 1.00 34.24 C ATOM 86 O TYR A 6 -6.097 -10.747 -5.980 1.00 54.24 O ATOM 87 CB TYR A 6 -6.687 -9.041 -3.117 1.00 63.23 C ATOM 88 CG TYR A 6 -6.861 -7.897 -4.090 1.00 62.15 C ATOM 89 CD1 TYR A 6 -6.074 -6.756 -3.999 1.00 1.54 C ATOM 90 CD2 TYR A 6 -7.812 -7.957 -5.101 1.00 34.11 C ATOM 91 CE1 TYR A 6 -6.230 -5.707 -4.885 1.00 63.40 C ATOM 92 CE2 TYR A 6 -7.974 -6.914 -5.993 1.00 32.54 C ATOM 93 CZ TYR A 6 -7.181 -5.792 -5.880 1.00 43.25 C ATOM 94 OH TYR A 6 -7.340 -4.750 -6.766 1.00 22.52 O ATOM 0 H TYR A 6 -4.474 -9.325 -5.017 1.00 3.04 H new ATOM 0 HA TYR A 6 -5.676 -10.921 -2.873 1.00 63.44 H new ATOM 0 HB2 TYR A 6 -7.669 -9.434 -2.852 1.00 63.23 H new ATOM 0 HB3 TYR A 6 -6.237 -8.661 -2.199 1.00 63.23 H new ATOM 0 HD1 TYR A 6 -5.327 -6.687 -3.222 1.00 1.54 H new ATOM 0 HD2 TYR A 6 -8.436 -8.834 -5.191 1.00 34.11 H new ATOM 0 HE1 TYR A 6 -5.611 -4.826 -4.799 1.00 63.40 H new ATOM 0 HE2 TYR A 6 -8.717 -6.977 -6.774 1.00 32.54 H new ATOM 0 HH TYR A 6 -8.050 -4.969 -7.405 1.00 22.52 H new ATOM 104 N THR A 7 -7.623 -11.552 -4.535 1.00 40.13 N ATOM 105 CA THR A 7 -8.391 -12.244 -5.562 1.00 61.33 C ATOM 106 C THR A 7 -9.885 -11.992 -5.395 1.00 70.51 C ATOM 107 O THR A 7 -10.712 -12.793 -5.832 1.00 31.44 O ATOM 108 CB THR A 7 -8.131 -13.762 -5.530 1.00 60.25 C ATOM 109 OG1 THR A 7 -7.112 -14.065 -4.571 1.00 13.23 O ATOM 110 CG2 THR A 7 -7.709 -14.268 -6.902 1.00 11.12 C ATOM 0 H THR A 7 -7.996 -11.652 -3.591 1.00 40.13 H new ATOM 0 HA THR A 7 -8.064 -11.847 -6.523 1.00 61.33 H new ATOM 0 HB THR A 7 -9.057 -14.261 -5.245 1.00 60.25 H new ATOM 0 HG1 THR A 7 -6.954 -15.032 -4.556 1.00 13.23 H new ATOM 0 HG21 THR A 7 -7.531 -15.342 -6.855 1.00 11.12 H new ATOM 0 HG22 THR A 7 -8.499 -14.063 -7.624 1.00 11.12 H new ATOM 0 HG23 THR A 7 -6.794 -13.762 -7.211 1.00 11.12 H new ATOM 118 N TYR A 8 -10.225 -10.875 -4.762 1.00 25.43 N ATOM 119 CA TYR A 8 -11.620 -10.519 -4.535 1.00 72.14 C ATOM 120 C TYR A 8 -11.735 -9.119 -3.940 1.00 34.32 C ATOM 121 O TYR A 8 -10.757 -8.374 -3.885 1.00 13.44 O ATOM 122 CB TYR A 8 -12.284 -11.537 -3.607 1.00 12.15 C ATOM 123 CG TYR A 8 -11.735 -11.519 -2.198 1.00 32.42 C ATOM 124 CD1 TYR A 8 -12.504 -11.054 -1.138 1.00 23.23 C ATOM 125 CD2 TYR A 8 -10.448 -11.967 -1.927 1.00 11.11 C ATOM 126 CE1 TYR A 8 -12.006 -11.036 0.151 1.00 12.40 C ATOM 127 CE2 TYR A 8 -9.943 -11.953 -0.641 1.00 60.33 C ATOM 128 CZ TYR A 8 -10.726 -11.487 0.394 1.00 4.42 C ATOM 129 OH TYR A 8 -10.226 -11.470 1.676 1.00 25.10 O ATOM 0 H TYR A 8 -9.553 -10.200 -4.397 1.00 25.43 H new ATOM 0 HA TYR A 8 -12.132 -10.528 -5.497 1.00 72.14 H new ATOM 0 HB2 TYR A 8 -13.356 -11.341 -3.573 1.00 12.15 H new ATOM 0 HB3 TYR A 8 -12.156 -12.535 -4.025 1.00 12.15 H new ATOM 0 HD1 TYR A 8 -13.507 -10.701 -1.325 1.00 23.23 H new ATOM 0 HD2 TYR A 8 -9.832 -12.332 -2.735 1.00 11.11 H new ATOM 0 HE1 TYR A 8 -12.616 -10.671 0.964 1.00 12.40 H new ATOM 0 HE2 TYR A 8 -8.941 -12.305 -0.447 1.00 60.33 H new ATOM 0 HH TYR A 8 -9.311 -11.822 1.675 1.00 25.10 H new ATOM 139 N ARG A 9 -12.938 -8.770 -3.494 1.00 41.05 N ATOM 140 CA ARG A 9 -13.183 -7.460 -2.903 1.00 62.11 C ATOM 141 C ARG A 9 -13.435 -7.579 -1.403 1.00 23.51 C ATOM 142 O ARG A 9 -14.575 -7.623 -0.942 1.00 14.04 O ATOM 143 CB ARG A 9 -14.378 -6.787 -3.580 1.00 12.22 C ATOM 144 CG ARG A 9 -14.566 -5.333 -3.178 1.00 72.01 C ATOM 145 CD ARG A 9 -15.796 -4.728 -3.837 1.00 2.43 C ATOM 146 NE ARG A 9 -17.031 -5.147 -3.180 1.00 70.32 N ATOM 147 CZ ARG A 9 -18.230 -4.671 -3.497 1.00 30.21 C ATOM 148 NH1 ARG A 9 -18.355 -3.765 -4.456 1.00 42.43 N ATOM 149 NH2 ARG A 9 -19.308 -5.103 -2.854 1.00 5.43 N ATOM 0 H ARG A 9 -13.758 -9.376 -3.531 1.00 41.05 H new ATOM 0 HA ARG A 9 -12.295 -6.848 -3.057 1.00 62.11 H new ATOM 0 HB2 ARG A 9 -14.251 -6.843 -4.661 1.00 12.22 H new ATOM 0 HB3 ARG A 9 -15.283 -7.343 -3.336 1.00 12.22 H new ATOM 0 HG2 ARG A 9 -14.661 -5.263 -2.094 1.00 72.01 H new ATOM 0 HG3 ARG A 9 -13.682 -4.760 -3.458 1.00 72.01 H new ATOM 0 HD2 ARG A 9 -15.723 -3.641 -3.812 1.00 2.43 H new ATOM 0 HD3 ARG A 9 -15.826 -5.021 -4.886 1.00 2.43 H new ATOM 0 HE ARG A 9 -16.970 -5.843 -2.437 1.00 70.32 H new ATOM 0 HH11 ARG A 9 -17.529 -3.431 -4.953 1.00 42.43 H new ATOM 0 HH12 ARG A 9 -19.277 -3.401 -4.697 1.00 42.43 H new ATOM 0 HH21 ARG A 9 -19.216 -5.801 -2.116 1.00 5.43 H new ATOM 0 HH22 ARG A 9 -20.228 -4.737 -3.098 1.00 5.43 H new ATOM 163 N PRO A 10 -12.345 -7.634 -0.622 1.00 74.32 N ATOM 164 CA PRO A 10 -12.422 -7.749 0.837 1.00 33.52 C ATOM 165 C PRO A 10 -12.948 -6.477 1.492 1.00 2.42 C ATOM 166 O PRO A 10 -12.996 -5.419 0.865 1.00 42.42 O ATOM 167 CB PRO A 10 -10.970 -8.003 1.250 1.00 33.10 C ATOM 168 CG PRO A 10 -10.155 -7.404 0.156 1.00 13.14 C ATOM 169 CD PRO A 10 -10.955 -7.588 -1.104 1.00 3.30 C ATOM 0 HA PRO A 10 -13.111 -8.534 1.148 1.00 33.52 H new ATOM 0 HB2 PRO A 10 -10.745 -7.540 2.211 1.00 33.10 H new ATOM 0 HB3 PRO A 10 -10.769 -9.069 1.355 1.00 33.10 H new ATOM 0 HG2 PRO A 10 -9.963 -6.348 0.346 1.00 13.14 H new ATOM 0 HG3 PRO A 10 -9.185 -7.895 0.078 1.00 13.14 H new ATOM 0 HD2 PRO A 10 -10.799 -6.766 -1.803 1.00 3.30 H new ATOM 0 HD3 PRO A 10 -10.680 -8.505 -1.624 1.00 3.30 H new ATOM 177 N SER A 11 -13.341 -6.586 2.757 1.00 25.33 N ATOM 178 CA SER A 11 -13.866 -5.444 3.496 1.00 22.23 C ATOM 179 C SER A 11 -12.792 -4.377 3.682 1.00 4.22 C ATOM 180 O SER A 11 -13.003 -3.205 3.369 1.00 34.22 O ATOM 181 CB SER A 11 -14.397 -5.892 4.859 1.00 22.43 C ATOM 182 OG SER A 11 -15.762 -6.263 4.778 1.00 60.51 O ATOM 0 H SER A 11 -13.306 -7.454 3.292 1.00 25.33 H new ATOM 0 HA SER A 11 -14.684 -5.014 2.918 1.00 22.23 H new ATOM 0 HB2 SER A 11 -13.809 -6.735 5.223 1.00 22.43 H new ATOM 0 HB3 SER A 11 -14.279 -5.085 5.582 1.00 22.43 H new ATOM 0 HG SER A 11 -16.077 -6.547 5.662 1.00 60.51 H new ATOM 188 N VAL A 12 -11.637 -4.791 4.194 1.00 20.14 N ATOM 189 CA VAL A 12 -10.528 -3.872 4.422 1.00 70.22 C ATOM 190 C VAL A 12 -9.190 -4.600 4.359 1.00 2.20 C ATOM 191 O VAL A 12 -9.096 -5.802 4.607 1.00 75.23 O ATOM 192 CB VAL A 12 -10.653 -3.168 5.786 1.00 54.23 C ATOM 193 CG1 VAL A 12 -11.746 -2.111 5.742 1.00 11.54 C ATOM 194 CG2 VAL A 12 -10.925 -4.183 6.886 1.00 54.40 C ATOM 0 H VAL A 12 -11.445 -5.757 4.459 1.00 20.14 H new ATOM 0 HA VAL A 12 -10.569 -3.124 3.631 1.00 70.22 H new ATOM 0 HB VAL A 12 -9.709 -2.671 6.008 1.00 54.23 H new ATOM 0 HG11 VAL A 12 -11.820 -1.624 6.714 1.00 11.54 H new ATOM 0 HG12 VAL A 12 -11.504 -1.369 4.982 1.00 11.54 H new ATOM 0 HG13 VAL A 12 -12.698 -2.582 5.499 1.00 11.54 H new ATOM 0 HG21 VAL A 12 -11.010 -3.668 7.843 1.00 54.40 H new ATOM 0 HG22 VAL A 12 -11.855 -4.710 6.673 1.00 54.40 H new ATOM 0 HG23 VAL A 12 -10.105 -4.899 6.931 1.00 54.40 H new ATOM 204 N PRO A 13 -8.127 -3.855 4.020 1.00 22.22 N ATOM 205 CA PRO A 13 -6.773 -4.408 3.918 1.00 71.31 C ATOM 206 C PRO A 13 -6.197 -4.787 5.278 1.00 33.11 C ATOM 207 O PRO A 13 -6.723 -4.390 6.317 1.00 32.35 O ATOM 208 CB PRO A 13 -5.968 -3.264 3.296 1.00 15.05 C ATOM 209 CG PRO A 13 -6.712 -2.029 3.674 1.00 21.41 C ATOM 210 CD PRO A 13 -8.165 -2.416 3.711 1.00 4.14 C ATOM 0 HA PRO A 13 -6.752 -5.328 3.335 1.00 71.31 H new ATOM 0 HB2 PRO A 13 -4.947 -3.244 3.678 1.00 15.05 H new ATOM 0 HB3 PRO A 13 -5.901 -3.370 2.213 1.00 15.05 H new ATOM 0 HG2 PRO A 13 -6.383 -1.656 4.644 1.00 21.41 H new ATOM 0 HG3 PRO A 13 -6.539 -1.232 2.951 1.00 21.41 H new ATOM 0 HD2 PRO A 13 -8.711 -1.856 4.471 1.00 4.14 H new ATOM 0 HD3 PRO A 13 -8.657 -2.223 2.758 1.00 4.14 H new ATOM 218 N ALA A 14 -5.114 -5.557 5.263 1.00 1.33 N ATOM 219 CA ALA A 14 -4.466 -5.987 6.496 1.00 45.30 C ATOM 220 C ALA A 14 -3.368 -5.012 6.908 1.00 43.23 C ATOM 221 O ALA A 14 -3.214 -4.697 8.088 1.00 23.03 O ATOM 222 CB ALA A 14 -3.895 -7.388 6.331 1.00 15.34 C ATOM 0 H ALA A 14 -4.667 -5.896 4.411 1.00 1.33 H new ATOM 0 HA ALA A 14 -5.217 -6.003 7.286 1.00 45.30 H new ATOM 0 HB1 ALA A 14 -3.414 -7.697 7.259 1.00 15.34 H new ATOM 0 HB2 ALA A 14 -4.700 -8.083 6.091 1.00 15.34 H new ATOM 0 HB3 ALA A 14 -3.162 -7.389 5.525 1.00 15.34 H new ATOM 228 N HIS A 15 -2.606 -4.537 5.927 1.00 21.03 N ATOM 229 CA HIS A 15 -1.521 -3.597 6.188 1.00 33.34 C ATOM 230 C HIS A 15 -0.850 -3.167 4.888 1.00 53.14 C ATOM 231 O HIS A 15 -0.571 -3.993 4.019 1.00 22.51 O ATOM 232 CB HIS A 15 -0.489 -4.225 7.125 1.00 23.11 C ATOM 233 CG HIS A 15 -0.016 -5.574 6.678 1.00 74.22 C ATOM 234 ND1 HIS A 15 -0.639 -6.749 7.043 1.00 55.11 N ATOM 235 CD2 HIS A 15 1.024 -5.931 5.889 1.00 22.34 C ATOM 236 CE1 HIS A 15 -0.002 -7.770 6.500 1.00 65.32 C ATOM 237 NE2 HIS A 15 1.012 -7.301 5.794 1.00 31.24 N ATOM 0 H HIS A 15 -2.720 -4.787 4.945 1.00 21.03 H new ATOM 0 HA HIS A 15 -1.945 -2.714 6.666 1.00 33.34 H new ATOM 0 HB2 HIS A 15 0.369 -3.557 7.207 1.00 23.11 H new ATOM 0 HB3 HIS A 15 -0.921 -4.313 8.122 1.00 23.11 H new ATOM 0 HD2 HIS A 15 1.732 -5.263 5.421 1.00 22.34 H new ATOM 0 HE1 HIS A 15 -0.265 -8.811 6.613 1.00 65.32 H new ATOM 0 HE2 HIS A 15 1.677 -7.865 5.265 1.00 31.24 H new ATOM 245 N ARG A 16 -0.596 -1.869 4.760 1.00 4.21 N ATOM 246 CA ARG A 16 0.041 -1.329 3.565 1.00 55.25 C ATOM 247 C ARG A 16 1.140 -0.337 3.934 1.00 32.23 C ATOM 248 O ARG A 16 1.292 0.703 3.294 1.00 40.12 O ATOM 249 CB ARG A 16 -0.998 -0.646 2.673 1.00 60.25 C ATOM 250 CG ARG A 16 -2.169 -1.543 2.304 1.00 25.14 C ATOM 251 CD ARG A 16 -3.372 -0.731 1.852 1.00 0.02 C ATOM 252 NE ARG A 16 -3.304 -0.397 0.432 1.00 14.41 N ATOM 253 CZ ARG A 16 -4.002 0.587 -0.125 1.00 42.03 C ATOM 254 NH1 ARG A 16 -4.815 1.329 0.614 1.00 44.32 N ATOM 255 NH2 ARG A 16 -3.886 0.830 -1.425 1.00 14.14 N ATOM 0 H ARG A 16 -0.822 -1.172 5.469 1.00 4.21 H new ATOM 0 HA ARG A 16 0.492 -2.157 3.019 1.00 55.25 H new ATOM 0 HB2 ARG A 16 -1.377 0.240 3.183 1.00 60.25 H new ATOM 0 HB3 ARG A 16 -0.511 -0.304 1.760 1.00 60.25 H new ATOM 0 HG2 ARG A 16 -1.869 -2.225 1.508 1.00 25.14 H new ATOM 0 HG3 ARG A 16 -2.444 -2.156 3.163 1.00 25.14 H new ATOM 0 HD2 ARG A 16 -4.284 -1.294 2.049 1.00 0.02 H new ATOM 0 HD3 ARG A 16 -3.431 0.186 2.438 1.00 0.02 H new ATOM 0 HE ARG A 16 -2.687 -0.949 -0.164 1.00 14.41 H new ATOM 0 HH11 ARG A 16 -4.906 1.145 1.613 1.00 44.32 H new ATOM 0 HH12 ARG A 16 -5.349 2.084 0.183 1.00 44.32 H new ATOM 0 HH21 ARG A 16 -3.261 0.261 -1.996 1.00 14.14 H new ATOM 0 HH22 ARG A 16 -4.422 1.585 -1.852 1.00 14.14 H new ATOM 269 N ARG A 17 1.903 -0.667 4.971 1.00 15.25 N ATOM 270 CA ARG A 17 2.986 0.195 5.427 1.00 2.35 C ATOM 271 C ARG A 17 4.009 -0.598 6.236 1.00 73.13 C ATOM 272 O ARG A 17 3.857 -1.803 6.436 1.00 24.40 O ATOM 273 CB ARG A 17 2.432 1.343 6.273 1.00 13.30 C ATOM 274 CG ARG A 17 2.257 2.640 5.500 1.00 50.13 C ATOM 275 CD ARG A 17 1.826 3.779 6.411 1.00 22.51 C ATOM 276 NE ARG A 17 2.294 5.074 5.927 1.00 42.41 N ATOM 277 CZ ARG A 17 1.687 5.763 4.967 1.00 13.53 C ATOM 278 NH1 ARG A 17 0.593 5.283 4.393 1.00 54.12 N ATOM 279 NH2 ARG A 17 2.173 6.936 4.581 1.00 23.01 N ATOM 0 H ARG A 17 1.791 -1.525 5.511 1.00 15.25 H new ATOM 0 HA ARG A 17 3.482 0.607 4.548 1.00 2.35 H new ATOM 0 HB2 ARG A 17 1.469 1.045 6.689 1.00 13.30 H new ATOM 0 HB3 ARG A 17 3.102 1.519 7.115 1.00 13.30 H new ATOM 0 HG2 ARG A 17 3.194 2.901 5.008 1.00 50.13 H new ATOM 0 HG3 ARG A 17 1.514 2.499 4.715 1.00 50.13 H new ATOM 0 HD2 ARG A 17 0.739 3.792 6.486 1.00 22.51 H new ATOM 0 HD3 ARG A 17 2.213 3.606 7.415 1.00 22.51 H new ATOM 0 HE ARG A 17 3.133 5.472 6.349 1.00 42.41 H new ATOM 0 HH11 ARG A 17 0.215 4.383 4.688 1.00 54.12 H new ATOM 0 HH12 ARG A 17 0.129 5.814 3.656 1.00 54.12 H new ATOM 0 HH21 ARG A 17 3.014 7.310 5.022 1.00 23.01 H new ATOM 0 HH22 ARG A 17 1.706 7.464 3.844 1.00 23.01 H new ATOM 293 N VAL A 18 5.050 0.086 6.697 1.00 5.44 N ATOM 294 CA VAL A 18 6.098 -0.554 7.484 1.00 11.42 C ATOM 295 C VAL A 18 5.781 -0.493 8.974 1.00 35.51 C ATOM 296 O VAL A 18 6.230 -1.338 9.749 1.00 13.34 O ATOM 297 CB VAL A 18 7.468 0.104 7.235 1.00 1.44 C ATOM 298 CG1 VAL A 18 7.466 1.544 7.725 1.00 1.34 C ATOM 299 CG2 VAL A 18 8.573 -0.695 7.909 1.00 31.33 C ATOM 0 H VAL A 18 5.191 1.084 6.539 1.00 5.44 H new ATOM 0 HA VAL A 18 6.140 -1.596 7.167 1.00 11.42 H new ATOM 0 HB VAL A 18 7.658 0.111 6.162 1.00 1.44 H new ATOM 0 HG11 VAL A 18 8.442 1.992 7.541 1.00 1.34 H new ATOM 0 HG12 VAL A 18 6.701 2.109 7.192 1.00 1.34 H new ATOM 0 HG13 VAL A 18 7.253 1.564 8.794 1.00 1.34 H new ATOM 0 HG21 VAL A 18 9.534 -0.216 7.723 1.00 31.33 H new ATOM 0 HG22 VAL A 18 8.390 -0.735 8.983 1.00 31.33 H new ATOM 0 HG23 VAL A 18 8.588 -1.707 7.505 1.00 31.33 H new ATOM 309 N ARG A 19 5.003 0.510 9.368 1.00 61.12 N ATOM 310 CA ARG A 19 4.626 0.681 10.766 1.00 72.04 C ATOM 311 C ARG A 19 3.112 0.808 10.908 1.00 11.43 C ATOM 312 O ARG A 19 2.617 1.703 11.592 1.00 1.55 O ATOM 313 CB ARG A 19 5.310 1.917 11.353 1.00 30.42 C ATOM 314 CG ARG A 19 5.193 3.153 10.476 1.00 31.52 C ATOM 315 CD ARG A 19 5.437 4.425 11.272 1.00 52.33 C ATOM 316 NE ARG A 19 5.662 5.578 10.404 1.00 4.32 N ATOM 317 CZ ARG A 19 5.660 6.834 10.836 1.00 4.50 C ATOM 318 NH1 ARG A 19 5.446 7.098 12.118 1.00 41.14 N ATOM 319 NH2 ARG A 19 5.874 7.830 9.985 1.00 14.22 N ATOM 0 H ARG A 19 4.622 1.216 8.739 1.00 61.12 H new ATOM 0 HA ARG A 19 4.953 -0.202 11.316 1.00 72.04 H new ATOM 0 HB2 ARG A 19 4.876 2.132 12.329 1.00 30.42 H new ATOM 0 HB3 ARG A 19 6.365 1.695 11.515 1.00 30.42 H new ATOM 0 HG2 ARG A 19 5.912 3.090 9.659 1.00 31.52 H new ATOM 0 HG3 ARG A 19 4.201 3.189 10.026 1.00 31.52 H new ATOM 0 HD2 ARG A 19 4.580 4.619 11.918 1.00 52.33 H new ATOM 0 HD3 ARG A 19 6.301 4.286 11.922 1.00 52.33 H new ATOM 0 HE ARG A 19 5.830 5.409 9.412 1.00 4.32 H new ATOM 0 HH11 ARG A 19 5.282 6.335 12.775 1.00 41.14 H new ATOM 0 HH12 ARG A 19 5.445 8.064 12.447 1.00 41.14 H new ATOM 0 HH21 ARG A 19 6.040 7.631 8.998 1.00 14.22 H new ATOM 0 HH22 ARG A 19 5.872 8.794 10.318 1.00 14.22 H new ATOM 333 N GLU A 20 2.383 -0.093 10.257 1.00 2.12 N ATOM 334 CA GLU A 20 0.926 -0.079 10.311 1.00 21.41 C ATOM 335 C GLU A 20 0.378 -1.482 10.560 1.00 51.34 C ATOM 336 O GLU A 20 -0.101 -2.145 9.640 1.00 41.34 O ATOM 337 CB GLU A 20 0.351 0.482 9.009 1.00 34.41 C ATOM 338 CG GLU A 20 -1.022 1.113 9.173 1.00 45.54 C ATOM 339 CD GLU A 20 -2.149 0.126 8.943 1.00 55.54 C ATOM 340 OE1 GLU A 20 -3.209 0.277 9.586 1.00 12.22 O ATOM 341 OE2 GLU A 20 -1.973 -0.796 8.120 1.00 22.20 O ATOM 0 H GLU A 20 2.777 -0.841 9.687 1.00 2.12 H new ATOM 0 HA GLU A 20 0.624 0.563 11.139 1.00 21.41 H new ATOM 0 HB2 GLU A 20 1.039 1.227 8.609 1.00 34.41 H new ATOM 0 HB3 GLU A 20 0.288 -0.320 8.274 1.00 34.41 H new ATOM 0 HG2 GLU A 20 -1.108 1.530 10.176 1.00 45.54 H new ATOM 0 HG3 GLU A 20 -1.122 1.943 8.473 1.00 45.54 H new ATOM 348 N SER A 21 0.453 -1.927 11.810 1.00 55.11 N ATOM 349 CA SER A 21 -0.032 -3.252 12.180 1.00 43.32 C ATOM 350 C SER A 21 -1.194 -3.150 13.163 1.00 24.34 C ATOM 351 O SER A 21 -1.058 -3.429 14.355 1.00 42.40 O ATOM 352 CB SER A 21 1.100 -4.079 12.793 1.00 11.41 C ATOM 353 OG SER A 21 1.575 -3.485 13.989 1.00 35.43 O ATOM 0 H SER A 21 0.845 -1.390 12.584 1.00 55.11 H new ATOM 0 HA SER A 21 -0.387 -3.748 11.277 1.00 43.32 H new ATOM 0 HB2 SER A 21 0.746 -5.089 13.000 1.00 11.41 H new ATOM 0 HB3 SER A 21 1.918 -4.169 12.078 1.00 11.41 H new ATOM 0 HG SER A 21 0.816 -3.259 14.566 1.00 35.43 H new ATOM 359 N PRO A 22 -2.365 -2.742 12.654 1.00 51.22 N ATOM 360 CA PRO A 22 -3.575 -2.594 13.469 1.00 65.21 C ATOM 361 C PRO A 22 -4.131 -3.937 13.929 1.00 71.32 C ATOM 362 O PRO A 22 -3.780 -4.985 13.385 1.00 74.41 O ATOM 363 CB PRO A 22 -4.559 -1.904 12.522 1.00 43.44 C ATOM 364 CG PRO A 22 -4.096 -2.278 11.156 1.00 73.41 C ATOM 365 CD PRO A 22 -2.599 -2.393 11.242 1.00 35.14 C ATOM 0 HA PRO A 22 -3.383 -2.036 14.386 1.00 65.21 H new ATOM 0 HB2 PRO A 22 -5.581 -2.240 12.699 1.00 43.44 H new ATOM 0 HB3 PRO A 22 -4.550 -0.823 12.661 1.00 43.44 H new ATOM 0 HG2 PRO A 22 -4.542 -3.220 10.837 1.00 73.41 H new ATOM 0 HG3 PRO A 22 -4.388 -1.524 10.425 1.00 73.41 H new ATOM 0 HD2 PRO A 22 -2.215 -3.160 10.569 1.00 35.14 H new ATOM 0 HD3 PRO A 22 -2.108 -1.458 10.972 1.00 35.14 H new ATOM 373 N LEU A 23 -5.000 -3.900 14.933 1.00 53.34 N ATOM 374 CA LEU A 23 -5.607 -5.115 15.466 1.00 45.23 C ATOM 375 C LEU A 23 -7.050 -5.256 14.992 1.00 24.42 C ATOM 376 O LEU A 23 -7.428 -6.278 14.419 1.00 31.15 O ATOM 377 CB LEU A 23 -5.558 -5.104 16.995 1.00 72.14 C ATOM 378 CG LEU A 23 -4.210 -5.453 17.626 1.00 41.01 C ATOM 379 CD1 LEU A 23 -3.732 -6.814 17.145 1.00 64.10 C ATOM 380 CD2 LEU A 23 -3.179 -4.380 17.308 1.00 65.21 C ATOM 0 H LEU A 23 -5.300 -3.042 15.395 1.00 53.34 H new ATOM 0 HA LEU A 23 -5.038 -5.969 15.097 1.00 45.23 H new ATOM 0 HB2 LEU A 23 -5.853 -4.113 17.341 1.00 72.14 H new ATOM 0 HB3 LEU A 23 -6.304 -5.806 17.367 1.00 72.14 H new ATOM 0 HG LEU A 23 -4.337 -5.497 18.708 1.00 41.01 H new ATOM 0 HD11 LEU A 23 -2.771 -7.045 17.605 1.00 64.10 H new ATOM 0 HD12 LEU A 23 -4.461 -7.575 17.424 1.00 64.10 H new ATOM 0 HD13 LEU A 23 -3.621 -6.798 16.061 1.00 64.10 H new ATOM 0 HD21 LEU A 23 -2.226 -4.645 17.765 1.00 65.21 H new ATOM 0 HD22 LEU A 23 -3.055 -4.303 16.228 1.00 65.21 H new ATOM 0 HD23 LEU A 23 -3.517 -3.422 17.703 1.00 65.21 H new ATOM 392 N SER A 24 -7.850 -4.223 15.234 1.00 72.24 N ATOM 393 CA SER A 24 -9.252 -4.233 14.833 1.00 14.23 C ATOM 394 C SER A 24 -9.394 -4.592 13.357 1.00 25.53 C ATOM 395 O SER A 24 -10.393 -5.180 12.943 1.00 41.30 O ATOM 396 CB SER A 24 -9.890 -2.868 15.101 1.00 74.24 C ATOM 397 OG SER A 24 -9.555 -2.393 16.393 1.00 74.01 O ATOM 0 H SER A 24 -7.552 -3.369 15.705 1.00 72.24 H new ATOM 0 HA SER A 24 -9.767 -4.990 15.424 1.00 14.23 H new ATOM 0 HB2 SER A 24 -9.556 -2.153 14.349 1.00 74.24 H new ATOM 0 HB3 SER A 24 -10.973 -2.945 15.008 1.00 74.24 H new ATOM 0 HG SER A 24 -9.973 -1.519 16.539 1.00 74.01 H new ATOM 403 N SER A 25 -8.385 -4.235 12.569 1.00 61.43 N ATOM 404 CA SER A 25 -8.397 -4.516 11.138 1.00 61.32 C ATOM 405 C SER A 25 -8.322 -6.018 10.878 1.00 3.14 C ATOM 406 O SER A 25 -8.941 -6.530 9.946 1.00 55.32 O ATOM 407 CB SER A 25 -7.229 -3.809 10.448 1.00 42.00 C ATOM 408 OG SER A 25 -7.319 -2.404 10.605 1.00 53.51 O ATOM 0 H SER A 25 -7.549 -3.751 12.897 1.00 61.43 H new ATOM 0 HA SER A 25 -9.334 -4.140 10.727 1.00 61.32 H new ATOM 0 HB2 SER A 25 -6.287 -4.165 10.865 1.00 42.00 H new ATOM 0 HB3 SER A 25 -7.223 -4.060 9.387 1.00 42.00 H new ATOM 0 HG SER A 25 -6.658 -1.967 10.029 1.00 53.51 H new ATOM 414 N ASP A 26 -7.558 -6.718 11.710 1.00 13.12 N ATOM 415 CA ASP A 26 -7.402 -8.161 11.573 1.00 63.22 C ATOM 416 C ASP A 26 -8.505 -8.901 12.322 1.00 32.33 C ATOM 417 O ASP A 26 -8.825 -10.046 12.004 1.00 54.03 O ATOM 418 CB ASP A 26 -6.032 -8.599 12.094 1.00 10.01 C ATOM 419 CG ASP A 26 -4.895 -8.098 11.226 1.00 41.13 C ATOM 420 OD1 ASP A 26 -4.364 -7.005 11.515 1.00 11.20 O ATOM 421 OD2 ASP A 26 -4.535 -8.799 10.257 1.00 31.03 O ATOM 0 H ASP A 26 -7.037 -6.309 12.486 1.00 13.12 H new ATOM 0 HA ASP A 26 -7.477 -8.410 10.515 1.00 63.22 H new ATOM 0 HB2 ASP A 26 -5.898 -8.230 13.111 1.00 10.01 H new ATOM 0 HB3 ASP A 26 -5.996 -9.687 12.142 1.00 10.01 H new ATOM 426 N ALA A 27 -9.082 -8.240 13.320 1.00 12.21 N ATOM 427 CA ALA A 27 -10.150 -8.834 14.114 1.00 31.32 C ATOM 428 C ALA A 27 -11.322 -9.254 13.233 1.00 45.44 C ATOM 429 O ALA A 27 -12.111 -10.122 13.605 1.00 13.23 O ATOM 430 CB ALA A 27 -10.616 -7.860 15.186 1.00 50.00 C ATOM 0 H ALA A 27 -8.827 -7.292 13.598 1.00 12.21 H new ATOM 0 HA ALA A 27 -9.755 -9.727 14.597 1.00 31.32 H new ATOM 0 HB1 ALA A 27 -11.414 -8.317 15.771 1.00 50.00 H new ATOM 0 HB2 ALA A 27 -9.781 -7.614 15.842 1.00 50.00 H new ATOM 0 HB3 ALA A 27 -10.988 -6.950 14.714 1.00 50.00 H new ATOM 436 N ILE A 28 -11.428 -8.632 12.063 1.00 13.43 N ATOM 437 CA ILE A 28 -12.503 -8.941 11.129 1.00 35.32 C ATOM 438 C ILE A 28 -12.509 -10.423 10.769 1.00 62.02 C ATOM 439 O ILE A 28 -13.559 -11.001 10.487 1.00 1.22 O ATOM 440 CB ILE A 28 -12.384 -8.111 9.838 1.00 41.23 C ATOM 441 CG1 ILE A 28 -11.152 -8.543 9.040 1.00 71.23 C ATOM 442 CG2 ILE A 28 -12.315 -6.627 10.167 1.00 64.03 C ATOM 443 CD1 ILE A 28 -10.979 -7.789 7.740 1.00 60.12 C ATOM 0 H ILE A 28 -10.782 -7.911 11.740 1.00 13.43 H new ATOM 0 HA ILE A 28 -13.438 -8.687 11.629 1.00 35.32 H new ATOM 0 HB ILE A 28 -13.269 -8.287 9.227 1.00 41.23 H new ATOM 0 HG12 ILE A 28 -10.263 -8.401 9.654 1.00 71.23 H new ATOM 0 HG13 ILE A 28 -11.224 -9.609 8.825 1.00 71.23 H new ATOM 0 HG21 ILE A 28 -12.231 -6.053 9.244 1.00 64.03 H new ATOM 0 HG22 ILE A 28 -13.219 -6.330 10.698 1.00 64.03 H new ATOM 0 HG23 ILE A 28 -11.445 -6.434 10.795 1.00 64.03 H new ATOM 0 HD11 ILE A 28 -10.086 -8.147 7.228 1.00 60.12 H new ATOM 0 HD12 ILE A 28 -11.851 -7.952 7.106 1.00 60.12 H new ATOM 0 HD13 ILE A 28 -10.875 -6.724 7.948 1.00 60.12 H new ATOM 455 N PHE A 29 -11.328 -11.034 10.781 1.00 15.42 N ATOM 456 CA PHE A 29 -11.197 -12.449 10.457 1.00 65.15 C ATOM 457 C PHE A 29 -11.181 -13.299 11.724 1.00 45.41 C ATOM 458 O PHE A 29 -11.231 -14.527 11.663 1.00 73.33 O ATOM 459 CB PHE A 29 -9.919 -12.692 9.650 1.00 72.11 C ATOM 460 CG PHE A 29 -9.904 -14.013 8.936 1.00 63.34 C ATOM 461 CD1 PHE A 29 -10.440 -14.135 7.664 1.00 42.42 C ATOM 462 CD2 PHE A 29 -9.353 -15.134 9.536 1.00 33.12 C ATOM 463 CE1 PHE A 29 -10.427 -15.349 7.003 1.00 2.24 C ATOM 464 CE2 PHE A 29 -9.337 -16.351 8.881 1.00 40.33 C ATOM 465 CZ PHE A 29 -9.876 -16.459 7.613 1.00 5.53 C ATOM 0 H PHE A 29 -10.449 -10.571 11.012 1.00 15.42 H new ATOM 0 HA PHE A 29 -12.059 -12.740 9.857 1.00 65.15 H new ATOM 0 HB2 PHE A 29 -9.802 -11.892 8.919 1.00 72.11 H new ATOM 0 HB3 PHE A 29 -9.060 -12.640 10.320 1.00 72.11 H new ATOM 0 HD1 PHE A 29 -10.873 -13.271 7.183 1.00 42.42 H new ATOM 0 HD2 PHE A 29 -8.931 -15.056 10.527 1.00 33.12 H new ATOM 0 HE1 PHE A 29 -10.847 -15.429 6.011 1.00 2.24 H new ATOM 0 HE2 PHE A 29 -8.904 -17.217 9.360 1.00 40.33 H new ATOM 0 HZ PHE A 29 -9.866 -17.409 7.100 1.00 5.53 H new ATOM 475 N LYS A 30 -11.109 -12.635 12.873 1.00 61.02 N ATOM 476 CA LYS A 30 -11.087 -13.327 14.156 1.00 4.43 C ATOM 477 C LYS A 30 -12.294 -14.248 14.299 1.00 63.23 C ATOM 478 O LYS A 30 -12.244 -15.242 15.023 1.00 52.10 O ATOM 479 CB LYS A 30 -11.066 -12.314 15.304 1.00 72.40 C ATOM 480 CG LYS A 30 -10.983 -12.955 16.679 1.00 64.14 C ATOM 481 CD LYS A 30 -11.303 -11.958 17.779 1.00 3.51 C ATOM 482 CE LYS A 30 -10.265 -10.848 17.845 1.00 45.12 C ATOM 483 NZ LYS A 30 -10.691 -9.742 18.747 1.00 24.40 N ATOM 0 H LYS A 30 -11.065 -11.618 12.942 1.00 61.02 H new ATOM 0 HA LYS A 30 -10.183 -13.934 14.198 1.00 4.43 H new ATOM 0 HB2 LYS A 30 -10.215 -11.645 15.172 1.00 72.40 H new ATOM 0 HB3 LYS A 30 -11.965 -11.700 15.252 1.00 72.40 H new ATOM 0 HG2 LYS A 30 -11.678 -13.793 16.733 1.00 64.14 H new ATOM 0 HG3 LYS A 30 -9.983 -13.360 16.833 1.00 64.14 H new ATOM 0 HD2 LYS A 30 -12.288 -11.526 17.604 1.00 3.51 H new ATOM 0 HD3 LYS A 30 -11.347 -12.474 18.738 1.00 3.51 H new ATOM 0 HE2 LYS A 30 -9.317 -11.257 18.195 1.00 45.12 H new ATOM 0 HE3 LYS A 30 -10.091 -10.453 16.844 1.00 45.12 H new ATOM 0 HZ1 LYS A 30 -9.957 -9.006 18.764 1.00 24.40 H new ATOM 0 HZ2 LYS A 30 -11.582 -9.334 18.399 1.00 24.40 H new ATOM 0 HZ3 LYS A 30 -10.832 -10.113 19.708 1.00 24.40 H new ATOM 497 N GLN A 31 -13.375 -13.912 13.602 1.00 23.14 N ATOM 498 CA GLN A 31 -14.593 -14.711 13.652 1.00 55.13 C ATOM 499 C GLN A 31 -14.296 -16.177 13.356 1.00 24.24 C ATOM 500 O GLN A 31 -14.980 -17.072 13.853 1.00 3.00 O ATOM 501 CB GLN A 31 -15.620 -14.175 12.652 1.00 32.51 C ATOM 502 CG GLN A 31 -16.997 -14.803 12.799 1.00 10.34 C ATOM 503 CD GLN A 31 -17.896 -14.023 13.738 1.00 53.40 C ATOM 504 OE1 GLN A 31 -17.433 -13.163 14.488 1.00 15.30 O ATOM 505 NE2 GLN A 31 -19.190 -14.319 13.701 1.00 12.03 N ATOM 0 H GLN A 31 -13.432 -13.093 12.997 1.00 23.14 H new ATOM 0 HA GLN A 31 -15.003 -14.639 14.659 1.00 55.13 H new ATOM 0 HB2 GLN A 31 -15.707 -13.096 12.776 1.00 32.51 H new ATOM 0 HB3 GLN A 31 -15.256 -14.351 11.640 1.00 32.51 H new ATOM 0 HG2 GLN A 31 -17.470 -14.867 11.819 1.00 10.34 H new ATOM 0 HG3 GLN A 31 -16.890 -15.823 13.168 1.00 10.34 H new ATOM 0 HE21 GLN A 31 -19.530 -15.039 13.064 1.00 12.03 H new ATOM 0 HE22 GLN A 31 -19.843 -13.826 14.310 1.00 12.03 H new ATOM 514 N SER A 32 -13.271 -16.416 12.545 1.00 44.15 N ATOM 515 CA SER A 32 -12.885 -17.774 12.180 1.00 44.04 C ATOM 516 C SER A 32 -12.053 -18.418 13.285 1.00 75.10 C ATOM 517 O SER A 32 -12.125 -19.627 13.507 1.00 60.31 O ATOM 518 CB SER A 32 -12.094 -17.768 10.870 1.00 54.44 C ATOM 519 OG SER A 32 -11.733 -19.083 10.486 1.00 43.12 O ATOM 0 H SER A 32 -12.693 -15.687 12.128 1.00 44.15 H new ATOM 0 HA SER A 32 -13.795 -18.359 12.045 1.00 44.04 H new ATOM 0 HB2 SER A 32 -12.691 -17.307 10.083 1.00 54.44 H new ATOM 0 HB3 SER A 32 -11.197 -17.160 10.986 1.00 54.44 H new ATOM 0 HG SER A 32 -11.230 -19.052 9.646 1.00 43.12 H new ATOM 525 N HIS A 33 -11.265 -17.601 13.976 1.00 64.30 N ATOM 526 CA HIS A 33 -10.419 -18.090 15.059 1.00 33.14 C ATOM 527 C HIS A 33 -11.234 -18.299 16.332 1.00 31.13 C ATOM 528 O HIS A 33 -10.940 -19.191 17.129 1.00 0.54 O ATOM 529 CB HIS A 33 -9.277 -17.109 15.326 1.00 15.22 C ATOM 530 CG HIS A 33 -8.231 -17.646 16.253 1.00 4.41 C ATOM 531 ND1 HIS A 33 -7.635 -18.877 16.083 1.00 64.33 N ATOM 532 CD2 HIS A 33 -7.673 -17.110 17.364 1.00 43.32 C ATOM 533 CE1 HIS A 33 -6.757 -19.077 17.049 1.00 5.44 C ATOM 534 NE2 HIS A 33 -6.760 -18.019 17.840 1.00 41.50 N ATOM 0 H HIS A 33 -11.194 -16.598 13.806 1.00 64.30 H new ATOM 0 HA HIS A 33 -10.000 -19.049 14.755 1.00 33.14 H new ATOM 0 HB2 HIS A 33 -8.809 -16.843 14.378 1.00 15.22 H new ATOM 0 HB3 HIS A 33 -9.688 -16.192 15.748 1.00 15.22 H new ATOM 0 HD2 HIS A 33 -7.903 -16.147 17.796 1.00 43.32 H new ATOM 0 HE1 HIS A 33 -6.141 -19.956 17.171 1.00 5.44 H new ATOM 0 HE2 HIS A 33 -6.179 -17.897 18.669 1.00 41.50 H new TER 542 HIS A 33