USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=11 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 Set 1.1: A 31 GLN : amide:sc= -1.34 K(o=0.69,f=-1.7!) USER MOD Set 1.2: A 32 SER OG : rot 166:sc= 2.03 USER MOD Single : A 1 ASN : amide:sc= -0.129 X(o=-0.13,f=-0.12) USER MOD Single : A 1 ASN N :NH3+ 163:sc=-0.00447 (180deg=-0.412) 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= -0.0497 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= -0.609 K(o=-0.61,f=-2.4) USER MOD Single : A 21 SER OG : rot 20:sc= 1.24 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -114:sc= 1.26 USER MOD Single : A 30 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0013) USER MOD Single : A 33 HIS : no HD1:sc=-0.00836 X(o=-0.0084,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 1.815 -4.040 0.199 1.00 74.51 N ATOM 2 CA ASN A 1 1.477 -2.769 -0.431 1.00 33.21 C ATOM 3 C ASN A 1 0.084 -2.823 -1.051 1.00 51.43 C ATOM 4 O ASN A 1 -0.149 -2.276 -2.130 1.00 24.23 O ATOM 5 CB ASN A 1 2.511 -2.416 -1.502 1.00 10.14 C ATOM 6 CG ASN A 1 2.875 -3.606 -2.369 1.00 12.41 C ATOM 7 OD1 ASN A 1 2.063 -4.079 -3.164 1.00 63.32 O ATOM 8 ND2 ASN A 1 4.100 -4.094 -2.219 1.00 23.35 N ATOM 0 H1 ASN A 1 2.842 -4.088 0.356 1.00 74.51 H new ATOM 0 H2 ASN A 1 1.322 -4.117 1.111 1.00 74.51 H new ATOM 0 H3 ASN A 1 1.523 -4.823 -0.420 1.00 74.51 H new ATOM 0 HA ASN A 1 1.483 -1.997 0.339 1.00 33.21 H new ATOM 0 HB2 ASN A 1 2.119 -1.617 -2.132 1.00 10.14 H new ATOM 0 HB3 ASN A 1 3.411 -2.031 -1.022 1.00 10.14 H new ATOM 0 HD21 ASN A 1 4.402 -4.894 -2.775 1.00 23.35 H new ATOM 0 HD22 ASN A 1 4.739 -3.669 -1.547 1.00 23.35 H new ATOM 15 N VAL A 2 -0.840 -3.484 -0.362 1.00 31.41 N ATOM 16 CA VAL A 2 -2.211 -3.608 -0.844 1.00 24.25 C ATOM 17 C VAL A 2 -2.932 -2.266 -0.798 1.00 73.03 C ATOM 18 O VAL A 2 -2.880 -1.555 0.205 1.00 1.14 O ATOM 19 CB VAL A 2 -3.006 -4.635 -0.015 1.00 51.52 C ATOM 20 CG1 VAL A 2 -2.986 -4.261 1.459 1.00 35.43 C ATOM 21 CG2 VAL A 2 -4.434 -4.740 -0.528 1.00 34.21 C ATOM 0 H VAL A 2 -0.664 -3.942 0.532 1.00 31.41 H new ATOM 0 HA VAL A 2 -2.155 -3.952 -1.877 1.00 24.25 H new ATOM 0 HB VAL A 2 -2.532 -5.611 -0.124 1.00 51.52 H new ATOM 0 HG11 VAL A 2 -3.552 -4.997 2.029 1.00 35.43 H new ATOM 0 HG12 VAL A 2 -1.956 -4.240 1.815 1.00 35.43 H new ATOM 0 HG13 VAL A 2 -3.435 -3.277 1.591 1.00 35.43 H new ATOM 0 HG21 VAL A 2 -4.982 -5.470 0.068 1.00 34.21 H new ATOM 0 HG22 VAL A 2 -4.921 -3.768 -0.450 1.00 34.21 H new ATOM 0 HG23 VAL A 2 -4.424 -5.058 -1.571 1.00 34.21 H new ATOM 31 N ASP A 3 -3.606 -1.926 -1.891 1.00 40.25 N ATOM 32 CA ASP A 3 -4.341 -0.669 -1.977 1.00 4.12 C ATOM 33 C ASP A 3 -5.780 -0.848 -1.506 1.00 35.01 C ATOM 34 O ASP A 3 -6.163 -1.920 -1.037 1.00 64.32 O ATOM 35 CB ASP A 3 -4.322 -0.139 -3.411 1.00 72.14 C ATOM 36 CG ASP A 3 -2.986 -0.359 -4.093 1.00 3.44 C ATOM 37 OD1 ASP A 3 -2.015 0.342 -3.735 1.00 71.14 O ATOM 38 OD2 ASP A 3 -2.910 -1.231 -4.982 1.00 61.52 O ATOM 0 H ASP A 3 -3.659 -2.503 -2.730 1.00 40.25 H new ATOM 0 HA ASP A 3 -3.852 0.055 -1.325 1.00 4.12 H new ATOM 0 HB2 ASP A 3 -5.106 -0.631 -3.987 1.00 72.14 H new ATOM 0 HB3 ASP A 3 -4.552 0.926 -3.404 1.00 72.14 H new ATOM 43 N VAL A 4 -6.575 0.210 -1.633 1.00 33.11 N ATOM 44 CA VAL A 4 -7.973 0.170 -1.221 1.00 32.25 C ATOM 45 C VAL A 4 -8.890 -0.087 -2.411 1.00 71.30 C ATOM 46 O VAL A 4 -10.069 0.268 -2.388 1.00 45.30 O ATOM 47 CB VAL A 4 -8.394 1.484 -0.536 1.00 74.04 C ATOM 48 CG1 VAL A 4 -8.556 2.593 -1.564 1.00 51.35 C ATOM 49 CG2 VAL A 4 -9.680 1.285 0.252 1.00 1.23 C ATOM 0 H VAL A 4 -6.274 1.105 -2.018 1.00 33.11 H new ATOM 0 HA VAL A 4 -8.070 -0.649 -0.509 1.00 32.25 H new ATOM 0 HB VAL A 4 -7.609 1.778 0.161 1.00 74.04 H new ATOM 0 HG11 VAL A 4 -8.854 3.514 -1.062 1.00 51.35 H new ATOM 0 HG12 VAL A 4 -7.609 2.751 -2.081 1.00 51.35 H new ATOM 0 HG13 VAL A 4 -9.321 2.310 -2.287 1.00 51.35 H new ATOM 0 HG21 VAL A 4 -9.963 2.223 0.729 1.00 1.23 H new ATOM 0 HG22 VAL A 4 -10.475 0.967 -0.423 1.00 1.23 H new ATOM 0 HG23 VAL A 4 -9.525 0.522 1.015 1.00 1.23 H new ATOM 59 N ARG A 5 -8.341 -0.708 -3.450 1.00 55.23 N ATOM 60 CA ARG A 5 -9.110 -1.012 -4.651 1.00 70.32 C ATOM 61 C ARG A 5 -8.776 -2.407 -5.171 1.00 61.34 C ATOM 62 O ARG A 5 -7.699 -2.634 -5.723 1.00 4.31 O ATOM 63 CB ARG A 5 -8.833 0.029 -5.737 1.00 61.44 C ATOM 64 CG ARG A 5 -9.649 1.302 -5.583 1.00 62.34 C ATOM 65 CD ARG A 5 -9.652 2.120 -6.865 1.00 71.33 C ATOM 66 NE ARG A 5 -8.470 2.971 -6.974 1.00 74.15 N ATOM 67 CZ ARG A 5 -8.308 3.884 -7.926 1.00 24.24 C ATOM 68 NH1 ARG A 5 -9.246 4.063 -8.845 1.00 13.24 N ATOM 69 NH2 ARG A 5 -7.204 4.620 -7.958 1.00 71.04 N ATOM 0 H ARG A 5 -7.367 -1.010 -3.484 1.00 55.23 H new ATOM 0 HA ARG A 5 -10.168 -0.983 -4.392 1.00 70.32 H new ATOM 0 HB2 ARG A 5 -7.773 0.283 -5.723 1.00 61.44 H new ATOM 0 HB3 ARG A 5 -9.042 -0.411 -6.712 1.00 61.44 H new ATOM 0 HG2 ARG A 5 -10.673 1.048 -5.310 1.00 62.34 H new ATOM 0 HG3 ARG A 5 -9.241 1.901 -4.769 1.00 62.34 H new ATOM 0 HD2 ARG A 5 -9.696 1.449 -7.723 1.00 71.33 H new ATOM 0 HD3 ARG A 5 -10.549 2.739 -6.898 1.00 71.33 H new ATOM 0 HE ARG A 5 -7.729 2.859 -6.282 1.00 74.15 H new ATOM 0 HH11 ARG A 5 -10.096 3.499 -8.823 1.00 13.24 H new ATOM 0 HH12 ARG A 5 -9.118 4.765 -9.574 1.00 13.24 H new ATOM 0 HH21 ARG A 5 -6.480 4.485 -7.252 1.00 71.04 H new ATOM 0 HH22 ARG A 5 -7.079 5.321 -8.689 1.00 71.04 H new ATOM 83 N TYR A 6 -9.706 -3.338 -4.991 1.00 61.54 N ATOM 84 CA TYR A 6 -9.509 -4.712 -5.440 1.00 12.13 C ATOM 85 C TYR A 6 -10.811 -5.303 -5.973 1.00 2.23 C ATOM 86 O TYR A 6 -11.885 -4.725 -5.803 1.00 51.13 O ATOM 87 CB TYR A 6 -8.977 -5.573 -4.293 1.00 62.43 C ATOM 88 CG TYR A 6 -9.848 -5.543 -3.058 1.00 2.42 C ATOM 89 CD1 TYR A 6 -9.498 -4.771 -1.957 1.00 0.35 C ATOM 90 CD2 TYR A 6 -11.020 -6.286 -2.991 1.00 4.10 C ATOM 91 CE1 TYR A 6 -10.290 -4.740 -0.825 1.00 52.02 C ATOM 92 CE2 TYR A 6 -11.819 -6.260 -1.864 1.00 64.14 C ATOM 93 CZ TYR A 6 -11.450 -5.486 -0.784 1.00 43.11 C ATOM 94 OH TYR A 6 -12.242 -5.459 0.340 1.00 12.45 O ATOM 0 H TYR A 6 -10.604 -3.167 -4.538 1.00 61.54 H new ATOM 0 HA TYR A 6 -8.778 -4.702 -6.248 1.00 12.13 H new ATOM 0 HB2 TYR A 6 -8.884 -6.603 -4.636 1.00 62.43 H new ATOM 0 HB3 TYR A 6 -7.976 -5.233 -4.029 1.00 62.43 H new ATOM 0 HD1 TYR A 6 -8.591 -4.185 -1.986 1.00 0.35 H new ATOM 0 HD2 TYR A 6 -11.312 -6.894 -3.834 1.00 4.10 H new ATOM 0 HE1 TYR A 6 -10.003 -4.135 0.023 1.00 52.02 H new ATOM 0 HE2 TYR A 6 -12.728 -6.843 -1.829 1.00 64.14 H new ATOM 0 HH TYR A 6 -13.021 -6.038 0.205 1.00 12.45 H new ATOM 104 N THR A 7 -10.707 -6.460 -6.618 1.00 70.43 N ATOM 105 CA THR A 7 -11.874 -7.131 -7.177 1.00 60.13 C ATOM 106 C THR A 7 -11.883 -8.612 -6.816 1.00 2.15 C ATOM 107 O THR A 7 -12.447 -9.434 -7.538 1.00 42.00 O ATOM 108 CB THR A 7 -11.923 -6.988 -8.710 1.00 73.42 C ATOM 109 OG1 THR A 7 -10.612 -7.157 -9.260 1.00 40.23 O ATOM 110 CG2 THR A 7 -12.476 -5.628 -9.110 1.00 24.43 C ATOM 0 H THR A 7 -9.826 -6.952 -6.766 1.00 70.43 H new ATOM 0 HA THR A 7 -12.752 -6.650 -6.746 1.00 60.13 H new ATOM 0 HB THR A 7 -12.584 -7.760 -9.104 1.00 73.42 H new ATOM 0 HG1 THR A 7 -10.652 -7.066 -10.235 1.00 40.23 H new ATOM 0 HG21 THR A 7 -12.501 -5.551 -10.197 1.00 24.43 H new ATOM 0 HG22 THR A 7 -13.486 -5.515 -8.715 1.00 24.43 H new ATOM 0 HG23 THR A 7 -11.838 -4.842 -8.705 1.00 24.43 H new ATOM 118 N TYR A 8 -11.255 -8.946 -5.693 1.00 54.53 N ATOM 119 CA TYR A 8 -11.190 -10.329 -5.237 1.00 2.34 C ATOM 120 C TYR A 8 -10.537 -10.418 -3.860 1.00 52.44 C ATOM 121 O TYR A 8 -10.317 -9.403 -3.199 1.00 4.00 O ATOM 122 CB TYR A 8 -10.411 -11.182 -6.239 1.00 21.32 C ATOM 123 CG TYR A 8 -8.945 -10.823 -6.329 1.00 61.34 C ATOM 124 CD1 TYR A 8 -7.967 -11.688 -5.852 1.00 53.22 C ATOM 125 CD2 TYR A 8 -8.537 -9.620 -6.891 1.00 14.30 C ATOM 126 CE1 TYR A 8 -6.627 -11.364 -5.932 1.00 44.11 C ATOM 127 CE2 TYR A 8 -7.199 -9.288 -6.976 1.00 71.24 C ATOM 128 CZ TYR A 8 -6.248 -10.163 -6.495 1.00 64.45 C ATOM 129 OH TYR A 8 -4.914 -9.836 -6.577 1.00 65.25 O ATOM 0 H TYR A 8 -10.784 -8.278 -5.083 1.00 54.53 H new ATOM 0 HA TYR A 8 -12.209 -10.709 -5.162 1.00 2.34 H new ATOM 0 HB2 TYR A 8 -10.503 -12.231 -5.959 1.00 21.32 H new ATOM 0 HB3 TYR A 8 -10.864 -11.074 -7.225 1.00 21.32 H new ATOM 0 HD1 TYR A 8 -8.260 -12.629 -5.411 1.00 53.22 H new ATOM 0 HD2 TYR A 8 -9.279 -8.932 -7.268 1.00 14.30 H new ATOM 0 HE1 TYR A 8 -5.880 -12.047 -5.556 1.00 44.11 H new ATOM 0 HE2 TYR A 8 -6.899 -8.349 -7.417 1.00 71.24 H new ATOM 0 HH TYR A 8 -4.818 -8.957 -7.001 1.00 65.25 H new ATOM 139 N ARG A 9 -10.230 -11.639 -3.436 1.00 74.12 N ATOM 140 CA ARG A 9 -9.604 -11.862 -2.139 1.00 25.30 C ATOM 141 C ARG A 9 -8.157 -12.318 -2.305 1.00 43.55 C ATOM 142 O ARG A 9 -7.848 -13.509 -2.278 1.00 22.11 O ATOM 143 CB ARG A 9 -10.389 -12.905 -1.342 1.00 30.31 C ATOM 144 CG ARG A 9 -11.482 -12.309 -0.471 1.00 35.25 C ATOM 145 CD ARG A 9 -12.279 -13.391 0.242 1.00 22.21 C ATOM 146 NE ARG A 9 -13.101 -14.165 -0.684 1.00 21.31 N ATOM 147 CZ ARG A 9 -13.660 -15.330 -0.373 1.00 42.33 C ATOM 148 NH1 ARG A 9 -13.486 -15.851 0.833 1.00 32.22 N ATOM 149 NH2 ARG A 9 -14.395 -15.975 -1.270 1.00 43.54 N ATOM 0 H ARG A 9 -10.405 -12.489 -3.972 1.00 74.12 H new ATOM 0 HA ARG A 9 -9.610 -10.918 -1.594 1.00 25.30 H new ATOM 0 HB2 ARG A 9 -10.836 -13.618 -2.035 1.00 30.31 H new ATOM 0 HB3 ARG A 9 -9.698 -13.464 -0.711 1.00 30.31 H new ATOM 0 HG2 ARG A 9 -11.037 -11.639 0.265 1.00 35.25 H new ATOM 0 HG3 ARG A 9 -12.152 -11.708 -1.086 1.00 35.25 H new ATOM 0 HD2 ARG A 9 -11.595 -14.059 0.765 1.00 22.21 H new ATOM 0 HD3 ARG A 9 -12.917 -12.933 0.997 1.00 22.21 H new ATOM 0 HE ARG A 9 -13.255 -13.791 -1.621 1.00 21.31 H new ATOM 0 HH11 ARG A 9 -12.922 -15.358 1.525 1.00 32.22 H new ATOM 0 HH12 ARG A 9 -13.916 -16.745 1.069 1.00 32.22 H new ATOM 0 HH21 ARG A 9 -14.531 -15.577 -2.199 1.00 43.54 H new ATOM 0 HH22 ARG A 9 -14.824 -16.869 -1.030 1.00 43.54 H new ATOM 163 N PRO A 10 -7.248 -11.347 -2.483 1.00 65.40 N ATOM 164 CA PRO A 10 -5.819 -11.624 -2.658 1.00 24.05 C ATOM 165 C PRO A 10 -5.167 -12.136 -1.378 1.00 4.45 C ATOM 166 O PRO A 10 -5.735 -12.022 -0.292 1.00 34.22 O ATOM 167 CB PRO A 10 -5.238 -10.262 -3.046 1.00 14.35 C ATOM 168 CG PRO A 10 -6.184 -9.268 -2.465 1.00 13.10 C ATOM 169 CD PRO A 10 -7.545 -9.906 -2.527 1.00 4.24 C ATOM 0 HA PRO A 10 -5.643 -12.404 -3.399 1.00 24.05 H new ATOM 0 HB2 PRO A 10 -4.232 -10.132 -2.646 1.00 14.35 H new ATOM 0 HB3 PRO A 10 -5.167 -10.156 -4.128 1.00 14.35 H new ATOM 0 HG2 PRO A 10 -5.913 -9.026 -1.437 1.00 13.10 H new ATOM 0 HG3 PRO A 10 -6.164 -8.335 -3.028 1.00 13.10 H new ATOM 0 HD2 PRO A 10 -8.171 -9.599 -1.689 1.00 4.24 H new ATOM 0 HD3 PRO A 10 -8.076 -9.633 -3.439 1.00 4.24 H new ATOM 177 N SER A 11 -3.970 -12.698 -1.512 1.00 71.54 N ATOM 178 CA SER A 11 -3.242 -13.231 -0.366 1.00 51.44 C ATOM 179 C SER A 11 -2.306 -12.178 0.219 1.00 43.11 C ATOM 180 O SER A 11 -1.143 -12.458 0.510 1.00 2.32 O ATOM 181 CB SER A 11 -2.443 -14.470 -0.774 1.00 32.23 C ATOM 182 OG SER A 11 -2.374 -15.405 0.289 1.00 12.55 O ATOM 0 H SER A 11 -3.483 -12.796 -2.403 1.00 71.54 H new ATOM 0 HA SER A 11 -3.968 -13.511 0.397 1.00 51.44 H new ATOM 0 HB2 SER A 11 -2.907 -14.936 -1.643 1.00 32.23 H new ATOM 0 HB3 SER A 11 -1.436 -14.176 -1.070 1.00 32.23 H new ATOM 0 HG SER A 11 -1.860 -16.188 0.003 1.00 12.55 H new ATOM 188 N VAL A 12 -2.822 -10.965 0.388 1.00 3.43 N ATOM 189 CA VAL A 12 -2.034 -9.869 0.940 1.00 44.24 C ATOM 190 C VAL A 12 -1.798 -10.059 2.434 1.00 51.32 C ATOM 191 O VAL A 12 -2.577 -10.707 3.133 1.00 61.42 O ATOM 192 CB VAL A 12 -2.722 -8.510 0.708 1.00 20.51 C ATOM 193 CG1 VAL A 12 -2.695 -8.143 -0.768 1.00 11.35 C ATOM 194 CG2 VAL A 12 -4.150 -8.541 1.233 1.00 44.15 C ATOM 0 H VAL A 12 -3.782 -10.716 0.151 1.00 3.43 H new ATOM 0 HA VAL A 12 -1.076 -9.876 0.421 1.00 44.24 H new ATOM 0 HB VAL A 12 -2.173 -7.745 1.257 1.00 20.51 H new ATOM 0 HG11 VAL A 12 -3.185 -7.180 -0.913 1.00 11.35 H new ATOM 0 HG12 VAL A 12 -1.661 -8.078 -1.108 1.00 11.35 H new ATOM 0 HG13 VAL A 12 -3.219 -8.907 -1.343 1.00 11.35 H new ATOM 0 HG21 VAL A 12 -4.622 -7.574 1.061 1.00 44.15 H new ATOM 0 HG22 VAL A 12 -4.712 -9.316 0.713 1.00 44.15 H new ATOM 0 HG23 VAL A 12 -4.140 -8.755 2.302 1.00 44.15 H new ATOM 204 N PRO A 13 -0.698 -9.480 2.938 1.00 52.43 N ATOM 205 CA PRO A 13 -0.335 -9.570 4.355 1.00 44.11 C ATOM 206 C PRO A 13 -1.281 -8.775 5.248 1.00 32.42 C ATOM 207 O PRO A 13 -2.056 -7.949 4.767 1.00 1.04 O ATOM 208 CB PRO A 13 1.073 -8.969 4.399 1.00 34.21 C ATOM 209 CG PRO A 13 1.132 -8.057 3.223 1.00 41.12 C ATOM 210 CD PRO A 13 0.275 -8.691 2.163 1.00 72.41 C ATOM 0 HA PRO A 13 -0.389 -10.594 4.725 1.00 44.11 H new ATOM 0 HB2 PRO A 13 1.243 -8.427 5.329 1.00 34.21 H new ATOM 0 HB3 PRO A 13 1.837 -9.744 4.337 1.00 34.21 H new ATOM 0 HG2 PRO A 13 0.763 -7.064 3.480 1.00 41.12 H new ATOM 0 HG3 PRO A 13 2.158 -7.936 2.874 1.00 41.12 H new ATOM 0 HD2 PRO A 13 -0.218 -7.942 1.543 1.00 72.41 H new ATOM 0 HD3 PRO A 13 0.862 -9.321 1.495 1.00 72.41 H new ATOM 218 N ALA A 14 -1.213 -9.031 6.551 1.00 63.15 N ATOM 219 CA ALA A 14 -2.062 -8.338 7.511 1.00 50.51 C ATOM 220 C ALA A 14 -1.735 -6.849 7.558 1.00 54.21 C ATOM 221 O ALA A 14 -2.591 -6.025 7.884 1.00 61.21 O ATOM 222 CB ALA A 14 -1.911 -8.957 8.892 1.00 13.25 C ATOM 0 H ALA A 14 -0.578 -9.714 6.965 1.00 63.15 H new ATOM 0 HA ALA A 14 -3.097 -8.446 7.188 1.00 50.51 H new ATOM 0 HB1 ALA A 14 -2.551 -8.429 9.599 1.00 13.25 H new ATOM 0 HB2 ALA A 14 -2.201 -10.007 8.854 1.00 13.25 H new ATOM 0 HB3 ALA A 14 -0.873 -8.879 9.214 1.00 13.25 H new ATOM 228 N HIS A 15 -0.492 -6.510 7.231 1.00 54.31 N ATOM 229 CA HIS A 15 -0.053 -5.119 7.236 1.00 1.11 C ATOM 230 C HIS A 15 0.586 -4.746 5.902 1.00 65.21 C ATOM 231 O HIS A 15 1.220 -5.578 5.252 1.00 22.25 O ATOM 232 CB HIS A 15 0.939 -4.880 8.375 1.00 41.32 C ATOM 233 CG HIS A 15 0.495 -5.452 9.686 1.00 64.12 C ATOM 234 ND1 HIS A 15 -0.822 -5.469 10.092 1.00 11.14 N ATOM 235 CD2 HIS A 15 1.203 -6.032 10.683 1.00 11.04 C ATOM 236 CE1 HIS A 15 -0.906 -6.033 11.284 1.00 4.31 C ATOM 237 NE2 HIS A 15 0.309 -6.384 11.665 1.00 4.20 N ATOM 0 H HIS A 15 0.229 -7.179 6.959 1.00 54.31 H new ATOM 0 HA HIS A 15 -0.928 -4.488 7.388 1.00 1.11 H new ATOM 0 HB2 HIS A 15 1.901 -5.315 8.105 1.00 41.32 H new ATOM 0 HB3 HIS A 15 1.096 -3.807 8.490 1.00 41.32 H new ATOM 0 HD1 HIS A 15 -1.609 -5.103 9.556 1.00 11.14 H new ATOM 0 HD2 HIS A 15 2.271 -6.189 10.703 1.00 11.04 H new ATOM 0 HE1 HIS A 15 -1.814 -6.182 11.850 1.00 4.31 H new ATOM 245 N ARG A 16 0.415 -3.491 5.499 1.00 20.31 N ATOM 246 CA ARG A 16 0.974 -3.010 4.242 1.00 54.54 C ATOM 247 C ARG A 16 1.968 -1.879 4.486 1.00 4.34 C ATOM 248 O ARG A 16 2.006 -0.899 3.741 1.00 33.43 O ATOM 249 CB ARG A 16 -0.144 -2.528 3.314 1.00 64.31 C ATOM 250 CG ARG A 16 -1.148 -1.612 3.994 1.00 62.10 C ATOM 251 CD ARG A 16 -1.730 -0.601 3.018 1.00 24.32 C ATOM 252 NE ARG A 16 -2.102 0.646 3.680 1.00 52.22 N ATOM 253 CZ ARG A 16 -2.881 1.568 3.125 1.00 35.01 C ATOM 254 NH1 ARG A 16 -3.368 1.383 1.906 1.00 72.22 N ATOM 255 NH2 ARG A 16 -3.176 2.678 3.791 1.00 62.44 N ATOM 0 H ARG A 16 -0.106 -2.789 6.025 1.00 20.31 H new ATOM 0 HA ARG A 16 1.501 -3.838 3.768 1.00 54.54 H new ATOM 0 HB2 ARG A 16 0.299 -2.003 2.468 1.00 64.31 H new ATOM 0 HB3 ARG A 16 -0.670 -3.394 2.912 1.00 64.31 H new ATOM 0 HG2 ARG A 16 -1.952 -2.208 4.425 1.00 62.10 H new ATOM 0 HG3 ARG A 16 -0.664 -1.087 4.818 1.00 62.10 H new ATOM 0 HD2 ARG A 16 -1.001 -0.392 2.235 1.00 24.32 H new ATOM 0 HD3 ARG A 16 -2.607 -1.029 2.532 1.00 24.32 H new ATOM 0 HE ARG A 16 -1.744 0.819 4.620 1.00 52.22 H new ATOM 0 HH11 ARG A 16 -3.145 0.531 1.392 1.00 72.22 H new ATOM 0 HH12 ARG A 16 -3.966 2.093 1.483 1.00 72.22 H new ATOM 0 HH21 ARG A 16 -2.804 2.824 4.730 1.00 62.44 H new ATOM 0 HH22 ARG A 16 -3.774 3.385 3.364 1.00 62.44 H new ATOM 269 N ARG A 17 2.772 -2.021 5.535 1.00 21.32 N ATOM 270 CA ARG A 17 3.766 -1.011 5.879 1.00 33.52 C ATOM 271 C ARG A 17 4.870 -1.609 6.747 1.00 51.43 C ATOM 272 O ARG A 17 4.852 -2.799 7.061 1.00 50.21 O ATOM 273 CB ARG A 17 3.104 0.158 6.611 1.00 73.42 C ATOM 274 CG ARG A 17 2.875 1.376 5.731 1.00 73.42 C ATOM 275 CD ARG A 17 4.189 1.969 5.248 1.00 51.01 C ATOM 276 NE ARG A 17 4.489 3.239 5.903 1.00 43.31 N ATOM 277 CZ ARG A 17 3.840 4.370 5.647 1.00 21.41 C ATOM 278 NH1 ARG A 17 2.859 4.387 4.755 1.00 1.44 N ATOM 279 NH2 ARG A 17 4.172 5.485 6.284 1.00 15.34 N ATOM 0 H ARG A 17 2.754 -2.826 6.161 1.00 21.32 H new ATOM 0 HA ARG A 17 4.212 -0.646 4.954 1.00 33.52 H new ATOM 0 HB2 ARG A 17 2.147 -0.173 7.016 1.00 73.42 H new ATOM 0 HB3 ARG A 17 3.727 0.444 7.459 1.00 73.42 H new ATOM 0 HG2 ARG A 17 2.263 1.097 4.873 1.00 73.42 H new ATOM 0 HG3 ARG A 17 2.318 2.129 6.288 1.00 73.42 H new ATOM 0 HD2 ARG A 17 4.997 1.263 5.439 1.00 51.01 H new ATOM 0 HD3 ARG A 17 4.144 2.119 4.169 1.00 51.01 H new ATOM 0 HE ARG A 17 5.238 3.259 6.595 1.00 43.31 H new ATOM 0 HH11 ARG A 17 2.601 3.531 4.264 1.00 1.44 H new ATOM 0 HH12 ARG A 17 2.362 5.256 4.560 1.00 1.44 H new ATOM 0 HH21 ARG A 17 4.926 5.475 6.971 1.00 15.34 H new ATOM 0 HH22 ARG A 17 3.673 6.353 6.087 1.00 15.34 H new ATOM 293 N VAL A 18 5.831 -0.774 7.130 1.00 13.23 N ATOM 294 CA VAL A 18 6.943 -1.219 7.962 1.00 52.53 C ATOM 295 C VAL A 18 6.577 -1.170 9.441 1.00 72.21 C ATOM 296 O VAL A 18 7.145 -1.897 10.256 1.00 64.24 O ATOM 297 CB VAL A 18 8.199 -0.358 7.727 1.00 75.15 C ATOM 298 CG1 VAL A 18 7.968 1.066 8.208 1.00 1.15 C ATOM 299 CG2 VAL A 18 9.404 -0.975 8.419 1.00 62.52 C ATOM 0 H VAL A 18 5.862 0.214 6.878 1.00 13.23 H new ATOM 0 HA VAL A 18 7.158 -2.249 7.678 1.00 52.53 H new ATOM 0 HB VAL A 18 8.401 -0.325 6.656 1.00 75.15 H new ATOM 0 HG11 VAL A 18 8.866 1.659 8.034 1.00 1.15 H new ATOM 0 HG12 VAL A 18 7.132 1.504 7.662 1.00 1.15 H new ATOM 0 HG13 VAL A 18 7.740 1.058 9.274 1.00 1.15 H new ATOM 0 HG21 VAL A 18 10.282 -0.354 8.243 1.00 62.52 H new ATOM 0 HG22 VAL A 18 9.215 -1.040 9.490 1.00 62.52 H new ATOM 0 HG23 VAL A 18 9.580 -1.974 8.021 1.00 62.52 H new ATOM 309 N ARG A 19 5.623 -0.309 9.781 1.00 62.20 N ATOM 310 CA ARG A 19 5.181 -0.165 11.163 1.00 62.32 C ATOM 311 C ARG A 19 3.703 0.207 11.225 1.00 53.13 C ATOM 312 O ARG A 19 3.353 1.352 11.509 1.00 22.04 O ATOM 313 CB ARG A 19 6.016 0.897 11.880 1.00 42.33 C ATOM 314 CG ARG A 19 6.134 2.202 11.109 1.00 73.12 C ATOM 315 CD ARG A 19 7.170 3.125 11.731 1.00 54.23 C ATOM 316 NE ARG A 19 7.792 3.997 10.738 1.00 22.11 N ATOM 317 CZ ARG A 19 8.428 5.122 11.044 1.00 51.41 C ATOM 318 NH1 ARG A 19 8.525 5.510 12.308 1.00 11.40 N ATOM 319 NH2 ARG A 19 8.969 5.862 10.084 1.00 12.23 N ATOM 0 H ARG A 19 5.142 0.299 9.119 1.00 62.20 H new ATOM 0 HA ARG A 19 5.318 -1.124 11.664 1.00 62.32 H new ATOM 0 HB2 ARG A 19 5.572 1.099 12.855 1.00 42.33 H new ATOM 0 HB3 ARG A 19 7.015 0.500 12.061 1.00 42.33 H new ATOM 0 HG2 ARG A 19 6.407 1.991 10.075 1.00 73.12 H new ATOM 0 HG3 ARG A 19 5.166 2.702 11.088 1.00 73.12 H new ATOM 0 HD2 ARG A 19 6.697 3.733 12.502 1.00 54.23 H new ATOM 0 HD3 ARG A 19 7.939 2.528 12.222 1.00 54.23 H new ATOM 0 HE ARG A 19 7.735 3.727 9.756 1.00 22.11 H new ATOM 0 HH11 ARG A 19 8.111 4.944 13.048 1.00 11.40 H new ATOM 0 HH12 ARG A 19 9.014 6.375 12.540 1.00 11.40 H new ATOM 0 HH21 ARG A 19 8.896 5.567 9.110 1.00 12.23 H new ATOM 0 HH22 ARG A 19 9.457 6.726 10.320 1.00 12.23 H new ATOM 333 N GLU A 20 2.840 -0.768 10.956 1.00 63.15 N ATOM 334 CA GLU A 20 1.400 -0.541 10.979 1.00 20.45 C ATOM 335 C GLU A 20 0.688 -1.648 11.752 1.00 72.00 C ATOM 336 O GLU A 20 1.151 -2.788 11.793 1.00 0.25 O ATOM 337 CB GLU A 20 0.850 -0.464 9.554 1.00 73.01 C ATOM 338 CG GLU A 20 -0.416 0.368 9.434 1.00 33.34 C ATOM 339 CD GLU A 20 -1.145 0.137 8.125 1.00 65.24 C ATOM 340 OE1 GLU A 20 -0.920 -0.921 7.500 1.00 21.21 O ATOM 341 OE2 GLU A 20 -1.938 1.013 7.724 1.00 53.41 O ATOM 0 H GLU A 20 3.113 -1.722 10.720 1.00 63.15 H new ATOM 0 HA GLU A 20 1.215 0.408 11.483 1.00 20.45 H new ATOM 0 HB2 GLU A 20 1.614 -0.043 8.901 1.00 73.01 H new ATOM 0 HB3 GLU A 20 0.646 -1.474 9.197 1.00 73.01 H new ATOM 0 HG2 GLU A 20 -1.082 0.130 10.263 1.00 33.34 H new ATOM 0 HG3 GLU A 20 -0.162 1.424 9.522 1.00 33.34 H new ATOM 348 N SER A 21 -0.441 -1.303 12.363 1.00 10.10 N ATOM 349 CA SER A 21 -1.216 -2.265 13.138 1.00 24.01 C ATOM 350 C SER A 21 -2.584 -1.696 13.499 1.00 12.53 C ATOM 351 O SER A 21 -2.865 -1.371 14.653 1.00 32.33 O ATOM 352 CB SER A 21 -0.460 -2.653 14.411 1.00 71.14 C ATOM 353 OG SER A 21 0.489 -3.672 14.149 1.00 22.23 O ATOM 0 H SER A 21 -0.839 -0.364 12.336 1.00 10.10 H new ATOM 0 HA SER A 21 -1.362 -3.154 12.525 1.00 24.01 H new ATOM 0 HB2 SER A 21 0.045 -1.777 14.819 1.00 71.14 H new ATOM 0 HB3 SER A 21 -1.166 -2.995 15.167 1.00 71.14 H new ATOM 0 HG SER A 21 0.695 -3.688 13.191 1.00 22.23 H new ATOM 359 N PRO A 22 -3.457 -1.570 12.489 1.00 73.21 N ATOM 360 CA PRO A 22 -4.812 -1.040 12.674 1.00 25.30 C ATOM 361 C PRO A 22 -5.706 -1.995 13.458 1.00 64.12 C ATOM 362 O PRO A 22 -5.236 -2.993 14.006 1.00 64.23 O ATOM 363 CB PRO A 22 -5.328 -0.878 11.242 1.00 22.21 C ATOM 364 CG PRO A 22 -4.547 -1.864 10.444 1.00 60.40 C ATOM 365 CD PRO A 22 -3.190 -1.937 11.088 1.00 51.20 C ATOM 0 HA PRO A 22 -4.813 -0.114 13.249 1.00 25.30 H new ATOM 0 HB2 PRO A 22 -6.398 -1.078 11.182 1.00 22.21 H new ATOM 0 HB3 PRO A 22 -5.173 0.138 10.878 1.00 22.21 H new ATOM 0 HG2 PRO A 22 -5.033 -2.840 10.446 1.00 60.40 H new ATOM 0 HG3 PRO A 22 -4.469 -1.549 9.403 1.00 60.40 H new ATOM 0 HD2 PRO A 22 -2.761 -2.936 11.009 1.00 51.20 H new ATOM 0 HD3 PRO A 22 -2.485 -1.250 10.620 1.00 51.20 H new ATOM 373 N LEU A 23 -6.996 -1.683 13.507 1.00 20.52 N ATOM 374 CA LEU A 23 -7.957 -2.515 14.224 1.00 41.20 C ATOM 375 C LEU A 23 -8.406 -3.692 13.364 1.00 15.14 C ATOM 376 O LEU A 23 -8.391 -4.840 13.809 1.00 12.40 O ATOM 377 CB LEU A 23 -9.170 -1.682 14.642 1.00 5.45 C ATOM 378 CG LEU A 23 -8.968 -0.760 15.846 1.00 62.10 C ATOM 379 CD1 LEU A 23 -8.473 -1.551 17.047 1.00 72.20 C ATOM 380 CD2 LEU A 23 -7.994 0.358 15.504 1.00 12.31 C ATOM 0 H LEU A 23 -7.401 -0.861 13.059 1.00 20.52 H new ATOM 0 HA LEU A 23 -7.468 -2.906 15.116 1.00 41.20 H new ATOM 0 HB2 LEU A 23 -9.479 -1.074 13.792 1.00 5.45 H new ATOM 0 HB3 LEU A 23 -9.993 -2.361 14.864 1.00 5.45 H new ATOM 0 HG LEU A 23 -9.929 -0.313 16.102 1.00 62.10 H new ATOM 0 HD11 LEU A 23 -8.335 -0.879 17.894 1.00 72.20 H new ATOM 0 HD12 LEU A 23 -9.206 -2.315 17.306 1.00 72.20 H new ATOM 0 HD13 LEU A 23 -7.523 -2.027 16.803 1.00 72.20 H new ATOM 0 HD21 LEU A 23 -7.862 1.004 16.372 1.00 12.31 H new ATOM 0 HD22 LEU A 23 -7.032 -0.071 15.222 1.00 12.31 H new ATOM 0 HD23 LEU A 23 -8.389 0.943 14.673 1.00 12.31 H new ATOM 392 N SER A 24 -8.804 -3.399 12.130 1.00 33.04 N ATOM 393 CA SER A 24 -9.260 -4.433 11.209 1.00 43.05 C ATOM 394 C SER A 24 -8.239 -5.563 11.113 1.00 73.13 C ATOM 395 O SER A 24 -8.596 -6.718 10.879 1.00 22.05 O ATOM 396 CB SER A 24 -9.508 -3.836 9.822 1.00 72.11 C ATOM 397 OG SER A 24 -8.381 -3.104 9.372 1.00 31.32 O ATOM 0 H SER A 24 -8.820 -2.454 11.745 1.00 33.04 H new ATOM 0 HA SER A 24 -10.194 -4.842 11.594 1.00 43.05 H new ATOM 0 HB2 SER A 24 -9.733 -4.634 9.114 1.00 72.11 H new ATOM 0 HB3 SER A 24 -10.380 -3.183 9.854 1.00 72.11 H new ATOM 0 HG SER A 24 -8.565 -2.734 8.483 1.00 31.32 H new ATOM 403 N SER A 25 -6.968 -5.221 11.295 1.00 41.04 N ATOM 404 CA SER A 25 -5.894 -6.205 11.225 1.00 0.01 C ATOM 405 C SER A 25 -6.187 -7.394 12.135 1.00 72.22 C ATOM 406 O SER A 25 -5.915 -8.542 11.782 1.00 5.21 O ATOM 407 CB SER A 25 -4.561 -5.565 11.617 1.00 1.13 C ATOM 408 OG SER A 25 -4.520 -5.282 13.005 1.00 22.03 O ATOM 0 H SER A 25 -6.656 -4.270 11.492 1.00 41.04 H new ATOM 0 HA SER A 25 -5.829 -6.563 10.198 1.00 0.01 H new ATOM 0 HB2 SER A 25 -3.742 -6.234 11.355 1.00 1.13 H new ATOM 0 HB3 SER A 25 -4.415 -4.645 11.051 1.00 1.13 H new ATOM 0 HG SER A 25 -4.483 -4.312 13.140 1.00 22.03 H new ATOM 414 N ASP A 26 -6.744 -7.111 13.307 1.00 13.20 N ATOM 415 CA ASP A 26 -7.076 -8.156 14.268 1.00 12.14 C ATOM 416 C ASP A 26 -8.422 -8.793 13.935 1.00 24.33 C ATOM 417 O ASP A 26 -8.706 -9.917 14.348 1.00 71.21 O ATOM 418 CB ASP A 26 -7.106 -7.583 15.686 1.00 32.43 C ATOM 419 CG ASP A 26 -5.737 -7.578 16.338 1.00 72.23 C ATOM 420 OD1 ASP A 26 -5.330 -6.517 16.855 1.00 43.34 O ATOM 421 OD2 ASP A 26 -5.074 -8.636 16.331 1.00 3.14 O ATOM 0 H ASP A 26 -6.975 -6.166 13.615 1.00 13.20 H new ATOM 0 HA ASP A 26 -6.306 -8.926 14.211 1.00 12.14 H new ATOM 0 HB2 ASP A 26 -7.494 -6.565 15.655 1.00 32.43 H new ATOM 0 HB3 ASP A 26 -7.794 -8.168 16.297 1.00 32.43 H new ATOM 426 N ALA A 27 -9.246 -8.067 13.187 1.00 23.02 N ATOM 427 CA ALA A 27 -10.560 -8.562 12.798 1.00 14.31 C ATOM 428 C ALA A 27 -10.448 -9.877 12.035 1.00 33.34 C ATOM 429 O ALA A 27 -11.400 -10.657 11.981 1.00 23.24 O ATOM 430 CB ALA A 27 -11.288 -7.523 11.958 1.00 42.41 C ATOM 0 H ALA A 27 -9.026 -7.134 12.838 1.00 23.02 H new ATOM 0 HA ALA A 27 -11.134 -8.747 13.706 1.00 14.31 H new ATOM 0 HB1 ALA A 27 -12.268 -7.906 11.674 1.00 42.41 H new ATOM 0 HB2 ALA A 27 -11.410 -6.608 12.537 1.00 42.41 H new ATOM 0 HB3 ALA A 27 -10.708 -7.310 11.060 1.00 42.41 H new ATOM 436 N ILE A 28 -9.281 -10.117 11.447 1.00 73.10 N ATOM 437 CA ILE A 28 -9.046 -11.339 10.688 1.00 41.24 C ATOM 438 C ILE A 28 -9.296 -12.575 11.544 1.00 31.33 C ATOM 439 O ILE A 28 -9.696 -13.624 11.038 1.00 23.11 O ATOM 440 CB ILE A 28 -7.608 -11.392 10.137 1.00 14.44 C ATOM 441 CG1 ILE A 28 -6.606 -11.546 11.283 1.00 60.00 C ATOM 442 CG2 ILE A 28 -7.306 -10.141 9.326 1.00 5.43 C ATOM 443 CD1 ILE A 28 -5.168 -11.631 10.820 1.00 12.25 C ATOM 0 H ILE A 28 -8.484 -9.482 11.482 1.00 73.10 H new ATOM 0 HA ILE A 28 -9.747 -11.331 9.853 1.00 41.24 H new ATOM 0 HB ILE A 28 -7.517 -12.257 9.481 1.00 14.44 H new ATOM 0 HG12 ILE A 28 -6.711 -10.701 11.963 1.00 60.00 H new ATOM 0 HG13 ILE A 28 -6.850 -12.444 11.851 1.00 60.00 H new ATOM 0 HG21 ILE A 28 -6.287 -10.193 8.943 1.00 5.43 H new ATOM 0 HG22 ILE A 28 -8.004 -10.071 8.492 1.00 5.43 H new ATOM 0 HG23 ILE A 28 -7.411 -9.261 9.961 1.00 5.43 H new ATOM 0 HD11 ILE A 28 -4.513 -11.739 11.685 1.00 12.25 H new ATOM 0 HD12 ILE A 28 -5.047 -12.493 10.164 1.00 12.25 H new ATOM 0 HD13 ILE A 28 -4.906 -10.722 10.278 1.00 12.25 H new ATOM 455 N PHE A 29 -9.060 -12.444 12.846 1.00 61.55 N ATOM 456 CA PHE A 29 -9.260 -13.551 13.774 1.00 74.01 C ATOM 457 C PHE A 29 -10.631 -13.462 14.439 1.00 41.41 C ATOM 458 O PHE A 29 -11.055 -14.381 15.139 1.00 14.23 O ATOM 459 CB PHE A 29 -8.163 -13.555 14.840 1.00 20.21 C ATOM 460 CG PHE A 29 -7.937 -14.904 15.462 1.00 45.40 C ATOM 461 CD1 PHE A 29 -7.020 -15.788 14.916 1.00 54.00 C ATOM 462 CD2 PHE A 29 -8.640 -15.287 16.592 1.00 14.23 C ATOM 463 CE1 PHE A 29 -6.809 -17.029 15.486 1.00 73.41 C ATOM 464 CE2 PHE A 29 -8.433 -16.527 17.167 1.00 52.51 C ATOM 465 CZ PHE A 29 -7.518 -17.399 16.612 1.00 24.44 C ATOM 0 H PHE A 29 -8.730 -11.583 13.282 1.00 61.55 H new ATOM 0 HA PHE A 29 -9.210 -14.481 13.208 1.00 74.01 H new ATOM 0 HB2 PHE A 29 -7.231 -13.209 14.392 1.00 20.21 H new ATOM 0 HB3 PHE A 29 -8.425 -12.842 15.622 1.00 20.21 H new ATOM 0 HD1 PHE A 29 -6.464 -15.504 14.035 1.00 54.00 H new ATOM 0 HD2 PHE A 29 -9.358 -14.609 17.029 1.00 14.23 H new ATOM 0 HE1 PHE A 29 -6.091 -17.709 15.052 1.00 73.41 H new ATOM 0 HE2 PHE A 29 -8.986 -16.813 18.049 1.00 52.51 H new ATOM 0 HZ PHE A 29 -7.357 -18.369 17.058 1.00 24.44 H new ATOM 475 N LYS A 30 -11.319 -12.347 14.215 1.00 23.10 N ATOM 476 CA LYS A 30 -12.642 -12.135 14.791 1.00 65.15 C ATOM 477 C LYS A 30 -13.575 -13.293 14.450 1.00 41.51 C ATOM 478 O LYS A 30 -14.497 -13.600 15.205 1.00 25.50 O ATOM 479 CB LYS A 30 -13.237 -10.820 14.283 1.00 45.23 C ATOM 480 CG LYS A 30 -14.480 -10.383 15.038 1.00 72.34 C ATOM 481 CD LYS A 30 -15.746 -10.886 14.365 1.00 73.24 C ATOM 482 CE LYS A 30 -16.213 -9.935 13.273 1.00 11.05 C ATOM 483 NZ LYS A 30 -16.922 -8.752 13.835 1.00 35.10 N ATOM 0 H LYS A 30 -10.982 -11.576 13.638 1.00 23.10 H new ATOM 0 HA LYS A 30 -12.536 -12.084 15.875 1.00 65.15 H new ATOM 0 HB2 LYS A 30 -12.483 -10.037 14.358 1.00 45.23 H new ATOM 0 HB3 LYS A 30 -13.483 -10.926 13.226 1.00 45.23 H new ATOM 0 HG2 LYS A 30 -14.437 -10.758 16.060 1.00 72.34 H new ATOM 0 HG3 LYS A 30 -14.507 -9.295 15.099 1.00 72.34 H new ATOM 0 HD2 LYS A 30 -15.565 -11.872 13.937 1.00 73.24 H new ATOM 0 HD3 LYS A 30 -16.534 -11.002 15.109 1.00 73.24 H new ATOM 0 HE2 LYS A 30 -15.354 -9.601 12.690 1.00 11.05 H new ATOM 0 HE3 LYS A 30 -16.876 -10.465 12.589 1.00 11.05 H new ATOM 0 HZ1 LYS A 30 -17.239 -8.137 13.059 1.00 35.10 H new ATOM 0 HZ2 LYS A 30 -17.746 -9.070 14.384 1.00 35.10 H new ATOM 0 HZ3 LYS A 30 -16.276 -8.222 14.455 1.00 35.10 H new ATOM 497 N GLN A 31 -13.328 -13.930 13.310 1.00 53.10 N ATOM 498 CA GLN A 31 -14.147 -15.054 12.871 1.00 0.22 C ATOM 499 C GLN A 31 -14.077 -16.202 13.872 1.00 25.23 C ATOM 500 O GLN A 31 -15.058 -16.913 14.086 1.00 33.32 O ATOM 501 CB GLN A 31 -13.693 -15.535 11.492 1.00 22.21 C ATOM 502 CG GLN A 31 -12.239 -15.977 11.450 1.00 2.33 C ATOM 503 CD GLN A 31 -12.063 -17.440 11.805 1.00 3.01 C ATOM 504 OE1 GLN A 31 -13.027 -18.206 11.827 1.00 1.45 O ATOM 505 NE2 GLN A 31 -10.827 -17.837 12.085 1.00 62.12 N ATOM 0 H GLN A 31 -12.568 -13.687 12.674 1.00 53.10 H new ATOM 0 HA GLN A 31 -15.181 -14.715 12.807 1.00 0.22 H new ATOM 0 HB2 GLN A 31 -14.326 -16.366 11.180 1.00 22.21 H new ATOM 0 HB3 GLN A 31 -13.841 -14.732 10.770 1.00 22.21 H new ATOM 0 HG2 GLN A 31 -11.838 -15.798 10.452 1.00 2.33 H new ATOM 0 HG3 GLN A 31 -11.658 -15.367 12.141 1.00 2.33 H new ATOM 0 HE21 GLN A 31 -10.057 -17.168 12.055 1.00 62.12 H new ATOM 0 HE22 GLN A 31 -10.647 -18.811 12.330 1.00 62.12 H new ATOM 514 N SER A 32 -12.909 -16.378 14.483 1.00 40.31 N ATOM 515 CA SER A 32 -12.709 -17.443 15.459 1.00 52.23 C ATOM 516 C SER A 32 -13.694 -17.311 16.616 1.00 11.33 C ATOM 517 O SER A 32 -14.305 -18.292 17.042 1.00 3.32 O ATOM 518 CB SER A 32 -11.274 -17.415 15.989 1.00 14.31 C ATOM 519 OG SER A 32 -10.369 -16.980 14.989 1.00 73.41 O ATOM 0 H SER A 32 -12.087 -15.797 14.319 1.00 40.31 H new ATOM 0 HA SER A 32 -12.886 -18.397 14.961 1.00 52.23 H new ATOM 0 HB2 SER A 32 -11.214 -16.751 16.851 1.00 14.31 H new ATOM 0 HB3 SER A 32 -10.990 -18.410 16.333 1.00 14.31 H new ATOM 0 HG SER A 32 -9.509 -16.756 15.401 1.00 73.41 H new ATOM 525 N HIS A 33 -13.843 -16.090 17.122 1.00 75.34 N ATOM 526 CA HIS A 33 -14.755 -15.828 18.230 1.00 25.11 C ATOM 527 C HIS A 33 -16.207 -15.900 17.768 1.00 1.03 C ATOM 528 O HIS A 33 -17.028 -16.587 18.376 1.00 31.24 O ATOM 529 CB HIS A 33 -14.468 -14.455 18.839 1.00 33.34 C ATOM 530 CG HIS A 33 -15.384 -14.099 19.969 1.00 13.34 C ATOM 531 ND1 HIS A 33 -15.827 -12.814 20.202 1.00 12.24 N ATOM 532 CD2 HIS A 33 -15.943 -14.868 20.933 1.00 63.01 C ATOM 533 CE1 HIS A 33 -16.617 -12.808 21.261 1.00 1.14 C ATOM 534 NE2 HIS A 33 -16.704 -14.042 21.723 1.00 21.32 N ATOM 0 H HIS A 33 -13.344 -15.268 16.783 1.00 75.34 H new ATOM 0 HA HIS A 33 -14.596 -16.594 18.989 1.00 25.11 H new ATOM 0 HB2 HIS A 33 -13.438 -14.433 19.196 1.00 33.34 H new ATOM 0 HB3 HIS A 33 -14.552 -13.696 18.061 1.00 33.34 H new ATOM 0 HD2 HIS A 33 -15.814 -15.933 21.057 1.00 63.01 H new ATOM 0 HE1 HIS A 33 -17.108 -11.941 21.678 1.00 1.14 H new ATOM 0 HE2 HIS A 33 -17.248 -14.334 22.535 1.00 21.32 H new TER 542 HIS A 33