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 Single : A 1 ASN : amide:sc= -0.404 K(o=-0.4,f=-0.94) USER MOD Single : A 1 ASN N :NH3+ 142:sc= -0.547 (180deg=-2.7!) 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= -0.044 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= 0.0394 K(o=0.039,f=-2.6!) USER MOD Single : A 21 SER OG : rot 58:sc= 0.317 USER MOD Single : A 24 SER OG : rot 140:sc= 0 USER MOD Single : A 25 SER OG : rot -77:sc= 0.976 USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.0323 (180deg=-0.234) USER MOD Single : A 31 GLN : amide:sc= -0.398 X(o=-0.4,f=-0.29) 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=-0.0028) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 2.467 -3.333 3.877 1.00 11.43 N ATOM 2 CA ASN A 1 2.989 -3.520 2.529 1.00 65.43 C ATOM 3 C ASN A 1 1.862 -3.505 1.501 1.00 33.33 C ATOM 4 O ASN A 1 0.928 -4.305 1.576 1.00 45.30 O ATOM 5 CB ASN A 1 3.760 -4.839 2.437 1.00 3.11 C ATOM 6 CG ASN A 1 2.952 -6.018 2.944 1.00 1.44 C ATOM 7 OD1 ASN A 1 2.101 -6.552 2.234 1.00 34.30 O ATOM 8 ND2 ASN A 1 3.216 -6.428 4.179 1.00 11.15 N ATOM 0 H1 ASN A 1 2.998 -3.932 4.541 1.00 11.43 H new ATOM 0 H2 ASN A 1 2.569 -2.336 4.153 1.00 11.43 H new ATOM 0 H3 ASN A 1 1.462 -3.598 3.900 1.00 11.43 H new ATOM 0 HA ASN A 1 3.666 -2.694 2.311 1.00 65.43 H new ATOM 0 HB2 ASN A 1 4.047 -5.017 1.401 1.00 3.11 H new ATOM 0 HB3 ASN A 1 4.682 -4.759 3.013 1.00 3.11 H new ATOM 0 HD21 ASN A 1 2.704 -7.216 4.575 1.00 11.15 H new ATOM 0 HD22 ASN A 1 3.931 -5.955 4.732 1.00 11.15 H new ATOM 15 N VAL A 2 1.955 -2.590 0.542 1.00 61.34 N ATOM 16 CA VAL A 2 0.944 -2.472 -0.502 1.00 42.44 C ATOM 17 C VAL A 2 0.834 -3.760 -1.310 1.00 21.02 C ATOM 18 O VAL A 2 1.664 -4.035 -2.176 1.00 44.54 O ATOM 19 CB VAL A 2 1.259 -1.305 -1.458 1.00 34.11 C ATOM 20 CG1 VAL A 2 0.134 -1.123 -2.466 1.00 2.40 C ATOM 21 CG2 VAL A 2 1.496 -0.024 -0.674 1.00 13.55 C ATOM 0 H VAL A 2 2.720 -1.920 0.466 1.00 61.34 H new ATOM 0 HA VAL A 2 -0.005 -2.278 -0.003 1.00 42.44 H new ATOM 0 HB VAL A 2 2.171 -1.542 -2.006 1.00 34.11 H new ATOM 0 HG11 VAL A 2 0.373 -0.295 -3.133 1.00 2.40 H new ATOM 0 HG12 VAL A 2 0.017 -2.036 -3.049 1.00 2.40 H new ATOM 0 HG13 VAL A 2 -0.795 -0.907 -1.939 1.00 2.40 H new ATOM 0 HG21 VAL A 2 1.717 0.790 -1.365 1.00 13.55 H new ATOM 0 HG22 VAL A 2 0.603 0.221 -0.099 1.00 13.55 H new ATOM 0 HG23 VAL A 2 2.338 -0.163 0.004 1.00 13.55 H new ATOM 31 N ASP A 3 -0.196 -4.547 -1.020 1.00 52.21 N ATOM 32 CA ASP A 3 -0.417 -5.807 -1.720 1.00 43.25 C ATOM 33 C ASP A 3 -1.352 -5.611 -2.909 1.00 74.24 C ATOM 34 O ASP A 3 -2.381 -4.944 -2.800 1.00 41.51 O ATOM 35 CB ASP A 3 -0.997 -6.851 -0.765 1.00 60.04 C ATOM 36 CG ASP A 3 -1.148 -8.211 -1.417 1.00 71.43 C ATOM 37 OD1 ASP A 3 -2.273 -8.755 -1.403 1.00 25.14 O ATOM 38 OD2 ASP A 3 -0.142 -8.732 -1.943 1.00 13.10 O ATOM 0 H ASP A 3 -0.891 -4.335 -0.305 1.00 52.21 H new ATOM 0 HA ASP A 3 0.544 -6.161 -2.092 1.00 43.25 H new ATOM 0 HB2 ASP A 3 -0.350 -6.940 0.108 1.00 60.04 H new ATOM 0 HB3 ASP A 3 -1.970 -6.512 -0.408 1.00 60.04 H new ATOM 43 N VAL A 4 -0.988 -6.197 -4.045 1.00 61.35 N ATOM 44 CA VAL A 4 -1.794 -6.088 -5.255 1.00 54.32 C ATOM 45 C VAL A 4 -2.368 -7.441 -5.658 1.00 34.54 C ATOM 46 O VAL A 4 -2.686 -7.670 -6.825 1.00 22.42 O ATOM 47 CB VAL A 4 -0.972 -5.522 -6.428 1.00 54.34 C ATOM 48 CG1 VAL A 4 -0.013 -6.573 -6.964 1.00 63.14 C ATOM 49 CG2 VAL A 4 -1.893 -5.018 -7.529 1.00 52.33 C ATOM 0 H VAL A 4 -0.139 -6.753 -4.153 1.00 61.35 H new ATOM 0 HA VAL A 4 -2.611 -5.403 -5.029 1.00 54.32 H new ATOM 0 HB VAL A 4 -0.384 -4.680 -6.064 1.00 54.34 H new ATOM 0 HG11 VAL A 4 0.559 -6.155 -7.792 1.00 63.14 H new ATOM 0 HG12 VAL A 4 0.669 -6.882 -6.171 1.00 63.14 H new ATOM 0 HG13 VAL A 4 -0.578 -7.437 -7.313 1.00 63.14 H new ATOM 0 HG21 VAL A 4 -1.296 -4.621 -8.350 1.00 52.33 H new ATOM 0 HG22 VAL A 4 -2.509 -5.840 -7.893 1.00 52.33 H new ATOM 0 HG23 VAL A 4 -2.535 -4.231 -7.134 1.00 52.33 H new ATOM 59 N ARG A 5 -2.499 -8.336 -4.683 1.00 54.31 N ATOM 60 CA ARG A 5 -3.035 -9.668 -4.936 1.00 1.03 C ATOM 61 C ARG A 5 -4.323 -9.894 -4.149 1.00 63.51 C ATOM 62 O ARG A 5 -4.288 -10.273 -2.978 1.00 13.20 O ATOM 63 CB ARG A 5 -2.003 -10.734 -4.564 1.00 32.53 C ATOM 64 CG ARG A 5 -0.915 -10.920 -5.609 1.00 32.03 C ATOM 65 CD ARG A 5 0.319 -11.581 -5.016 1.00 64.42 C ATOM 66 NE ARG A 5 0.001 -12.848 -4.363 1.00 64.31 N ATOM 67 CZ ARG A 5 0.792 -13.434 -3.471 1.00 1.25 C ATOM 68 NH1 ARG A 5 1.941 -12.869 -3.126 1.00 42.14 N ATOM 69 NH2 ARG A 5 0.434 -14.587 -2.920 1.00 15.52 N ATOM 0 H ARG A 5 -2.241 -8.162 -3.711 1.00 54.31 H new ATOM 0 HA ARG A 5 -3.261 -9.746 -5.999 1.00 1.03 H new ATOM 0 HB2 ARG A 5 -1.541 -10.464 -3.615 1.00 32.53 H new ATOM 0 HB3 ARG A 5 -2.514 -11.684 -4.411 1.00 32.53 H new ATOM 0 HG2 ARG A 5 -1.297 -11.528 -6.429 1.00 32.03 H new ATOM 0 HG3 ARG A 5 -0.644 -9.952 -6.030 1.00 32.03 H new ATOM 0 HD2 ARG A 5 1.052 -11.753 -5.804 1.00 64.42 H new ATOM 0 HD3 ARG A 5 0.780 -10.907 -4.294 1.00 64.42 H new ATOM 0 HE ARG A 5 -0.877 -13.308 -4.605 1.00 64.31 H new ATOM 0 HH11 ARG A 5 2.220 -11.982 -3.546 1.00 42.14 H new ATOM 0 HH12 ARG A 5 2.546 -13.321 -2.441 1.00 42.14 H new ATOM 0 HH21 ARG A 5 -0.450 -15.025 -3.181 1.00 15.52 H new ATOM 0 HH22 ARG A 5 1.042 -15.036 -2.235 1.00 15.52 H new ATOM 83 N TYR A 6 -5.456 -9.660 -4.800 1.00 74.04 N ATOM 84 CA TYR A 6 -6.755 -9.835 -4.161 1.00 72.44 C ATOM 85 C TYR A 6 -7.632 -10.793 -4.963 1.00 2.21 C ATOM 86 O TYR A 6 -7.376 -11.051 -6.140 1.00 31.44 O ATOM 87 CB TYR A 6 -7.459 -8.486 -4.011 1.00 55.01 C ATOM 88 CG TYR A 6 -7.665 -7.761 -5.322 1.00 4.31 C ATOM 89 CD1 TYR A 6 -6.735 -6.834 -5.778 1.00 54.40 C ATOM 90 CD2 TYR A 6 -8.788 -8.002 -6.104 1.00 5.53 C ATOM 91 CE1 TYR A 6 -6.919 -6.168 -6.975 1.00 2.14 C ATOM 92 CE2 TYR A 6 -8.978 -7.342 -7.302 1.00 53.32 C ATOM 93 CZ TYR A 6 -8.041 -6.426 -7.733 1.00 54.23 C ATOM 94 OH TYR A 6 -8.229 -5.765 -8.926 1.00 24.41 O ATOM 0 H TYR A 6 -5.502 -9.349 -5.770 1.00 74.04 H new ATOM 0 HA TYR A 6 -6.590 -10.263 -3.172 1.00 72.44 H new ATOM 0 HB2 TYR A 6 -8.427 -8.642 -3.536 1.00 55.01 H new ATOM 0 HB3 TYR A 6 -6.875 -7.853 -3.343 1.00 55.01 H new ATOM 0 HD1 TYR A 6 -5.854 -6.631 -5.187 1.00 54.40 H new ATOM 0 HD2 TYR A 6 -9.525 -8.717 -5.769 1.00 5.53 H new ATOM 0 HE1 TYR A 6 -6.188 -5.449 -7.315 1.00 2.14 H new ATOM 0 HE2 TYR A 6 -9.856 -7.542 -7.899 1.00 53.32 H new ATOM 0 HH TYR A 6 -9.068 -6.063 -9.336 1.00 24.41 H new ATOM 104 N THR A 7 -8.669 -11.317 -4.317 1.00 0.21 N ATOM 105 CA THR A 7 -9.584 -12.246 -4.967 1.00 54.11 C ATOM 106 C THR A 7 -11.033 -11.923 -4.620 1.00 73.53 C ATOM 107 O THR A 7 -11.917 -12.769 -4.757 1.00 35.54 O ATOM 108 CB THR A 7 -9.284 -13.703 -4.567 1.00 15.32 C ATOM 109 OG1 THR A 7 -8.247 -13.736 -3.581 1.00 22.13 O ATOM 110 CG2 THR A 7 -8.866 -14.522 -5.779 1.00 11.25 C ATOM 0 H THR A 7 -8.896 -11.113 -3.344 1.00 0.21 H new ATOM 0 HA THR A 7 -9.437 -12.135 -6.041 1.00 54.11 H new ATOM 0 HB THR A 7 -10.193 -14.138 -4.152 1.00 15.32 H new ATOM 0 HG1 THR A 7 -8.063 -14.665 -3.331 1.00 22.13 H new ATOM 0 HG21 THR A 7 -8.659 -15.547 -5.472 1.00 11.25 H new ATOM 0 HG22 THR A 7 -9.670 -14.519 -6.515 1.00 11.25 H new ATOM 0 HG23 THR A 7 -7.969 -14.088 -6.220 1.00 11.25 H new ATOM 118 N TYR A 8 -11.270 -10.696 -4.172 1.00 52.31 N ATOM 119 CA TYR A 8 -12.613 -10.262 -3.804 1.00 22.31 C ATOM 120 C TYR A 8 -12.640 -8.766 -3.505 1.00 64.41 C ATOM 121 O TYR A 8 -11.671 -8.052 -3.766 1.00 73.54 O ATOM 122 CB TYR A 8 -13.109 -11.046 -2.587 1.00 43.43 C ATOM 123 CG TYR A 8 -12.337 -10.750 -1.321 1.00 50.01 C ATOM 124 CD1 TYR A 8 -12.925 -10.054 -0.272 1.00 55.24 C ATOM 125 CD2 TYR A 8 -11.020 -11.166 -1.174 1.00 4.33 C ATOM 126 CE1 TYR A 8 -12.224 -9.781 0.886 1.00 12.32 C ATOM 127 CE2 TYR A 8 -10.311 -10.898 -0.018 1.00 72.43 C ATOM 128 CZ TYR A 8 -10.918 -10.205 1.009 1.00 63.44 C ATOM 129 OH TYR A 8 -10.215 -9.936 2.161 1.00 50.13 O ATOM 0 H TYR A 8 -10.550 -9.983 -4.055 1.00 52.31 H new ATOM 0 HA TYR A 8 -13.274 -10.457 -4.648 1.00 22.31 H new ATOM 0 HB2 TYR A 8 -14.162 -10.817 -2.422 1.00 43.43 H new ATOM 0 HB3 TYR A 8 -13.044 -12.113 -2.801 1.00 43.43 H new ATOM 0 HD1 TYR A 8 -13.948 -9.721 -0.364 1.00 55.24 H new ATOM 0 HD2 TYR A 8 -10.542 -11.708 -1.976 1.00 4.33 H new ATOM 0 HE1 TYR A 8 -12.696 -9.238 1.691 1.00 12.32 H new ATOM 0 HE2 TYR A 8 -9.288 -11.229 0.081 1.00 72.43 H new ATOM 0 HH TYR A 8 -9.310 -10.305 2.086 1.00 50.13 H new ATOM 139 N ARG A 9 -13.756 -8.299 -2.955 1.00 63.51 N ATOM 140 CA ARG A 9 -13.910 -6.889 -2.621 1.00 14.14 C ATOM 141 C ARG A 9 -13.913 -6.686 -1.108 1.00 42.02 C ATOM 142 O ARG A 9 -14.962 -6.601 -0.470 1.00 73.02 O ATOM 143 CB ARG A 9 -15.205 -6.339 -3.222 1.00 34.44 C ATOM 144 CG ARG A 9 -16.406 -7.249 -3.017 1.00 62.14 C ATOM 145 CD ARG A 9 -17.660 -6.666 -3.648 1.00 75.15 C ATOM 146 NE ARG A 9 -17.743 -6.961 -5.076 1.00 64.04 N ATOM 147 CZ ARG A 9 -18.583 -6.352 -5.906 1.00 2.34 C ATOM 148 NH1 ARG A 9 -19.408 -5.419 -5.451 1.00 42.42 N ATOM 149 NH2 ARG A 9 -18.598 -6.675 -7.192 1.00 73.04 N ATOM 0 H ARG A 9 -14.566 -8.877 -2.731 1.00 63.51 H new ATOM 0 HA ARG A 9 -13.063 -6.347 -3.042 1.00 14.14 H new ATOM 0 HB2 ARG A 9 -15.417 -5.366 -2.779 1.00 34.44 H new ATOM 0 HB3 ARG A 9 -15.060 -6.178 -4.290 1.00 34.44 H new ATOM 0 HG2 ARG A 9 -16.201 -8.228 -3.450 1.00 62.14 H new ATOM 0 HG3 ARG A 9 -16.571 -7.401 -1.950 1.00 62.14 H new ATOM 0 HD2 ARG A 9 -18.539 -7.067 -3.144 1.00 75.15 H new ATOM 0 HD3 ARG A 9 -17.672 -5.586 -3.500 1.00 75.15 H new ATOM 0 HE ARG A 9 -17.122 -7.674 -5.457 1.00 64.04 H new ATOM 0 HH11 ARG A 9 -19.398 -5.168 -4.462 1.00 42.42 H new ATOM 0 HH12 ARG A 9 -20.052 -4.952 -6.090 1.00 42.42 H new ATOM 0 HH21 ARG A 9 -17.964 -7.392 -7.545 1.00 73.04 H new ATOM 0 HH22 ARG A 9 -19.243 -6.207 -7.828 1.00 73.04 H new ATOM 163 N PRO A 10 -12.710 -6.607 -0.520 1.00 11.23 N ATOM 164 CA PRO A 10 -12.547 -6.413 0.924 1.00 24.01 C ATOM 165 C PRO A 10 -12.967 -5.018 1.373 1.00 10.31 C ATOM 166 O PRO A 10 -13.124 -4.113 0.554 1.00 50.34 O ATOM 167 CB PRO A 10 -11.045 -6.615 1.141 1.00 1.23 C ATOM 168 CG PRO A 10 -10.424 -6.279 -0.171 1.00 20.43 C ATOM 169 CD PRO A 10 -11.417 -6.700 -1.218 1.00 53.25 C ATOM 0 HA PRO A 10 -13.171 -7.096 1.500 1.00 24.01 H new ATOM 0 HB2 PRO A 10 -10.669 -5.968 1.934 1.00 1.23 H new ATOM 0 HB3 PRO A 10 -10.822 -7.641 1.433 1.00 1.23 H new ATOM 0 HG2 PRO A 10 -10.212 -5.212 -0.241 1.00 20.43 H new ATOM 0 HG3 PRO A 10 -9.476 -6.801 -0.299 1.00 20.43 H new ATOM 0 HD2 PRO A 10 -11.383 -6.046 -2.090 1.00 53.25 H new ATOM 0 HD3 PRO A 10 -11.223 -7.713 -1.571 1.00 53.25 H new ATOM 177 N SER A 11 -13.147 -4.851 2.679 1.00 13.53 N ATOM 178 CA SER A 11 -13.553 -3.566 3.237 1.00 41.53 C ATOM 179 C SER A 11 -12.380 -2.590 3.263 1.00 21.32 C ATOM 180 O SER A 11 -12.350 -1.616 2.511 1.00 70.54 O ATOM 181 CB SER A 11 -14.108 -3.751 4.650 1.00 34.30 C ATOM 182 OG SER A 11 -14.686 -2.551 5.133 1.00 51.22 O ATOM 0 H SER A 11 -13.018 -5.589 3.371 1.00 13.53 H new ATOM 0 HA SER A 11 -14.334 -3.152 2.599 1.00 41.53 H new ATOM 0 HB2 SER A 11 -14.856 -4.544 4.649 1.00 34.30 H new ATOM 0 HB3 SER A 11 -13.308 -4.068 5.319 1.00 34.30 H new ATOM 0 HG SER A 11 -15.035 -2.697 6.037 1.00 51.22 H new ATOM 188 N VAL A 12 -11.414 -2.860 4.136 1.00 12.51 N ATOM 189 CA VAL A 12 -10.238 -2.008 4.261 1.00 4.43 C ATOM 190 C VAL A 12 -8.956 -2.832 4.226 1.00 22.21 C ATOM 191 O VAL A 12 -8.939 -4.015 4.569 1.00 53.42 O ATOM 192 CB VAL A 12 -10.273 -1.190 5.566 1.00 12.21 C ATOM 193 CG1 VAL A 12 -11.299 -0.071 5.467 1.00 20.04 C ATOM 194 CG2 VAL A 12 -10.570 -2.094 6.753 1.00 54.30 C ATOM 0 H VAL A 12 -11.423 -3.662 4.767 1.00 12.51 H new ATOM 0 HA VAL A 12 -10.251 -1.325 3.412 1.00 4.43 H new ATOM 0 HB VAL A 12 -9.293 -0.739 5.719 1.00 12.21 H new ATOM 0 HG11 VAL A 12 -11.310 0.496 6.398 1.00 20.04 H new ATOM 0 HG12 VAL A 12 -11.037 0.591 4.642 1.00 20.04 H new ATOM 0 HG13 VAL A 12 -12.286 -0.497 5.290 1.00 20.04 H new ATOM 0 HG21 VAL A 12 -10.591 -1.500 7.667 1.00 54.30 H new ATOM 0 HG22 VAL A 12 -11.538 -2.575 6.611 1.00 54.30 H new ATOM 0 HG23 VAL A 12 -9.794 -2.856 6.833 1.00 54.30 H new ATOM 204 N PRO A 13 -7.854 -2.195 3.802 1.00 31.42 N ATOM 205 CA PRO A 13 -6.546 -2.851 3.713 1.00 41.31 C ATOM 206 C PRO A 13 -5.958 -3.160 5.085 1.00 23.32 C ATOM 207 O PRO A 13 -5.857 -2.281 5.940 1.00 23.13 O ATOM 208 CB PRO A 13 -5.682 -1.820 2.981 1.00 32.40 C ATOM 209 CG PRO A 13 -6.326 -0.509 3.274 1.00 32.44 C ATOM 210 CD PRO A 13 -7.801 -0.786 3.378 1.00 64.20 C ATOM 0 HA PRO A 13 -6.607 -3.814 3.206 1.00 41.31 H new ATOM 0 HB2 PRO A 13 -4.652 -1.843 3.336 1.00 32.40 H new ATOM 0 HB3 PRO A 13 -5.654 -2.016 1.909 1.00 32.40 H new ATOM 0 HG2 PRO A 13 -5.942 -0.084 4.202 1.00 32.44 H new ATOM 0 HG3 PRO A 13 -6.119 0.213 2.484 1.00 32.44 H new ATOM 0 HD2 PRO A 13 -8.283 -0.130 4.103 1.00 64.20 H new ATOM 0 HD3 PRO A 13 -8.307 -0.634 2.424 1.00 64.20 H new ATOM 218 N ALA A 14 -5.571 -4.415 5.289 1.00 62.44 N ATOM 219 CA ALA A 14 -4.990 -4.840 6.556 1.00 13.25 C ATOM 220 C ALA A 14 -3.838 -3.929 6.965 1.00 2.40 C ATOM 221 O ALA A 14 -3.698 -3.575 8.136 1.00 10.32 O ATOM 222 CB ALA A 14 -4.517 -6.283 6.464 1.00 52.05 C ATOM 0 H ALA A 14 -5.650 -5.156 4.592 1.00 62.44 H new ATOM 0 HA ALA A 14 -5.763 -4.771 7.322 1.00 13.25 H new ATOM 0 HB1 ALA A 14 -4.085 -6.586 7.418 1.00 52.05 H new ATOM 0 HB2 ALA A 14 -5.363 -6.929 6.227 1.00 52.05 H new ATOM 0 HB3 ALA A 14 -3.764 -6.370 5.681 1.00 52.05 H new ATOM 228 N HIS A 15 -3.014 -3.552 5.992 1.00 24.34 N ATOM 229 CA HIS A 15 -1.872 -2.682 6.251 1.00 13.25 C ATOM 230 C HIS A 15 -1.124 -2.368 4.960 1.00 62.25 C ATOM 231 O HIS A 15 -1.133 -3.161 4.018 1.00 44.03 O ATOM 232 CB HIS A 15 -0.924 -3.334 7.258 1.00 35.32 C ATOM 233 CG HIS A 15 -0.623 -4.769 6.954 1.00 71.51 C ATOM 234 ND1 HIS A 15 -0.236 -5.209 5.705 1.00 12.15 N ATOM 235 CD2 HIS A 15 -0.652 -5.867 7.745 1.00 30.32 C ATOM 236 CE1 HIS A 15 -0.042 -6.515 5.742 1.00 61.14 C ATOM 237 NE2 HIS A 15 -0.287 -6.939 6.968 1.00 30.13 N ATOM 0 H HIS A 15 -3.116 -3.835 5.017 1.00 24.34 H new ATOM 0 HA HIS A 15 -2.247 -1.748 6.669 1.00 13.25 H new ATOM 0 HB2 HIS A 15 0.010 -2.772 7.282 1.00 35.32 H new ATOM 0 HB3 HIS A 15 -1.362 -3.266 8.254 1.00 35.32 H new ATOM 0 HD1 HIS A 15 -0.118 -4.618 4.882 1.00 12.15 H new ATOM 0 HD2 HIS A 15 -0.914 -5.895 8.792 1.00 30.32 H new ATOM 0 HE1 HIS A 15 0.265 -7.132 4.910 1.00 61.14 H new ATOM 245 N ARG A 16 -0.478 -1.207 4.922 1.00 20.23 N ATOM 246 CA ARG A 16 0.274 -0.788 3.745 1.00 34.44 C ATOM 247 C ARG A 16 1.411 0.152 4.133 1.00 51.11 C ATOM 248 O ARG A 16 1.671 1.143 3.449 1.00 33.44 O ATOM 249 CB ARG A 16 -0.652 -0.100 2.741 1.00 14.42 C ATOM 250 CG ARG A 16 -1.471 1.031 3.343 1.00 23.14 C ATOM 251 CD ARG A 16 -2.024 1.952 2.268 1.00 41.53 C ATOM 252 NE ARG A 16 -2.889 2.988 2.826 1.00 3.31 N ATOM 253 CZ ARG A 16 -2.442 4.005 3.555 1.00 45.14 C ATOM 254 NH1 ARG A 16 -1.146 4.122 3.811 1.00 40.11 N ATOM 255 NH2 ARG A 16 -3.291 4.908 4.028 1.00 60.10 N ATOM 0 H ARG A 16 -0.460 -0.540 5.693 1.00 20.23 H new ATOM 0 HA ARG A 16 0.703 -1.677 3.283 1.00 34.44 H new ATOM 0 HB2 ARG A 16 -0.054 0.293 1.919 1.00 14.42 H new ATOM 0 HB3 ARG A 16 -1.329 -0.841 2.317 1.00 14.42 H new ATOM 0 HG2 ARG A 16 -2.293 0.616 3.926 1.00 23.14 H new ATOM 0 HG3 ARG A 16 -0.850 1.605 4.031 1.00 23.14 H new ATOM 0 HD2 ARG A 16 -1.198 2.420 1.732 1.00 41.53 H new ATOM 0 HD3 ARG A 16 -2.585 1.365 1.541 1.00 41.53 H new ATOM 0 HE ARG A 16 -3.891 2.928 2.646 1.00 3.31 H new ATOM 0 HH11 ARG A 16 -0.490 3.430 3.448 1.00 40.11 H new ATOM 0 HH12 ARG A 16 -0.805 4.904 4.371 1.00 40.11 H new ATOM 0 HH21 ARG A 16 -4.288 4.822 3.832 1.00 60.10 H new ATOM 0 HH22 ARG A 16 -2.946 5.688 4.587 1.00 60.10 H new ATOM 269 N ARG A 17 2.085 -0.165 5.234 1.00 51.34 N ATOM 270 CA ARG A 17 3.193 0.653 5.713 1.00 71.31 C ATOM 271 C ARG A 17 4.190 -0.192 6.501 1.00 43.42 C ATOM 272 O ARG A 17 3.994 -1.393 6.684 1.00 21.05 O ATOM 273 CB ARG A 17 2.671 1.794 6.588 1.00 63.01 C ATOM 274 CG ARG A 17 2.407 3.078 5.820 1.00 53.44 C ATOM 275 CD ARG A 17 1.875 4.173 6.731 1.00 13.31 C ATOM 276 NE ARG A 17 2.034 5.501 6.143 1.00 73.52 N ATOM 277 CZ ARG A 17 1.488 6.600 6.651 1.00 21.21 C ATOM 278 NH1 ARG A 17 0.752 6.531 7.752 1.00 64.31 N ATOM 279 NH2 ARG A 17 1.679 7.772 6.058 1.00 35.43 N ATOM 0 H ARG A 17 1.883 -0.982 5.811 1.00 51.34 H new ATOM 0 HA ARG A 17 3.704 1.073 4.847 1.00 71.31 H new ATOM 0 HB2 ARG A 17 1.749 1.475 7.074 1.00 63.01 H new ATOM 0 HB3 ARG A 17 3.395 1.995 7.378 1.00 63.01 H new ATOM 0 HG2 ARG A 17 3.328 3.415 5.344 1.00 53.44 H new ATOM 0 HG3 ARG A 17 1.689 2.885 5.023 1.00 53.44 H new ATOM 0 HD2 ARG A 17 0.820 3.992 6.937 1.00 13.31 H new ATOM 0 HD3 ARG A 17 2.398 4.135 7.687 1.00 13.31 H new ATOM 0 HE ARG A 17 2.595 5.589 5.296 1.00 73.52 H new ATOM 0 HH11 ARG A 17 0.604 5.632 8.211 1.00 64.31 H new ATOM 0 HH12 ARG A 17 0.334 7.377 8.140 1.00 64.31 H new ATOM 0 HH21 ARG A 17 2.245 7.829 5.212 1.00 35.43 H new ATOM 0 HH22 ARG A 17 1.259 8.616 6.449 1.00 35.43 H new ATOM 293 N VAL A 18 5.261 0.445 6.964 1.00 42.32 N ATOM 294 CA VAL A 18 6.289 -0.246 7.732 1.00 23.43 C ATOM 295 C VAL A 18 5.953 -0.253 9.219 1.00 34.31 C ATOM 296 O VAL A 18 6.367 -1.148 9.956 1.00 64.32 O ATOM 297 CB VAL A 18 7.671 0.403 7.533 1.00 4.40 C ATOM 298 CG1 VAL A 18 7.648 1.857 7.980 1.00 55.24 C ATOM 299 CG2 VAL A 18 8.740 -0.376 8.285 1.00 74.42 C ATOM 0 H VAL A 18 5.439 1.439 6.820 1.00 42.32 H new ATOM 0 HA VAL A 18 6.321 -1.272 7.365 1.00 23.43 H new ATOM 0 HB VAL A 18 7.914 0.377 6.471 1.00 4.40 H new ATOM 0 HG11 VAL A 18 8.633 2.299 7.832 1.00 55.24 H new ATOM 0 HG12 VAL A 18 6.912 2.406 7.393 1.00 55.24 H new ATOM 0 HG13 VAL A 18 7.382 1.909 9.036 1.00 55.24 H new ATOM 0 HG21 VAL A 18 9.710 0.097 8.133 1.00 74.42 H new ATOM 0 HG22 VAL A 18 8.503 -0.384 9.349 1.00 74.42 H new ATOM 0 HG23 VAL A 18 8.774 -1.400 7.913 1.00 74.42 H new ATOM 309 N ARG A 19 5.198 0.750 9.654 1.00 53.41 N ATOM 310 CA ARG A 19 4.805 0.861 11.054 1.00 65.43 C ATOM 311 C ARG A 19 3.292 1.004 11.185 1.00 71.34 C ATOM 312 O ARG A 19 2.797 1.992 11.726 1.00 24.32 O ATOM 313 CB ARG A 19 5.500 2.057 11.707 1.00 30.34 C ATOM 314 CG ARG A 19 6.982 1.836 11.963 1.00 71.42 C ATOM 315 CD ARG A 19 7.594 2.997 12.731 1.00 61.42 C ATOM 316 NE ARG A 19 7.884 4.135 11.863 1.00 65.42 N ATOM 317 CZ ARG A 19 8.229 5.335 12.315 1.00 23.04 C ATOM 318 NH1 ARG A 19 8.327 5.552 13.620 1.00 53.54 N ATOM 319 NH2 ARG A 19 8.478 6.321 11.463 1.00 60.44 N ATOM 0 H ARG A 19 4.846 1.498 9.057 1.00 53.41 H new ATOM 0 HA ARG A 19 5.111 -0.052 11.565 1.00 65.43 H new ATOM 0 HB2 ARG A 19 5.377 2.931 11.068 1.00 30.34 H new ATOM 0 HB3 ARG A 19 5.006 2.281 12.652 1.00 30.34 H new ATOM 0 HG2 ARG A 19 7.121 0.913 12.525 1.00 71.42 H new ATOM 0 HG3 ARG A 19 7.502 1.712 11.013 1.00 71.42 H new ATOM 0 HD2 ARG A 19 6.911 3.309 13.521 1.00 61.42 H new ATOM 0 HD3 ARG A 19 8.513 2.667 13.215 1.00 61.42 H new ATOM 0 HE ARG A 19 7.818 4.001 10.854 1.00 65.42 H new ATOM 0 HH11 ARG A 19 8.137 4.796 14.278 1.00 53.54 H new ATOM 0 HH12 ARG A 19 8.592 6.474 13.965 1.00 53.54 H new ATOM 0 HH21 ARG A 19 8.405 6.158 10.459 1.00 60.44 H new ATOM 0 HH22 ARG A 19 8.743 7.242 11.812 1.00 60.44 H new ATOM 333 N GLU A 20 2.563 0.011 10.684 1.00 22.22 N ATOM 334 CA GLU A 20 1.106 0.028 10.744 1.00 24.34 C ATOM 335 C GLU A 20 0.564 -1.329 11.186 1.00 43.25 C ATOM 336 O GLU A 20 0.991 -2.371 10.689 1.00 72.15 O ATOM 337 CB GLU A 20 0.522 0.404 9.381 1.00 12.14 C ATOM 338 CG GLU A 20 -0.903 0.928 9.454 1.00 45.32 C ATOM 339 CD GLU A 20 -0.962 2.433 9.631 1.00 10.13 C ATOM 340 OE1 GLU A 20 -1.495 3.115 8.731 1.00 12.43 O ATOM 341 OE2 GLU A 20 -0.476 2.928 10.669 1.00 3.33 O ATOM 0 H GLU A 20 2.957 -0.814 10.233 1.00 22.22 H new ATOM 0 HA GLU A 20 0.806 0.776 11.478 1.00 24.34 H new ATOM 0 HB2 GLU A 20 1.156 1.161 8.920 1.00 12.14 H new ATOM 0 HB3 GLU A 20 0.546 -0.471 8.731 1.00 12.14 H new ATOM 0 HG2 GLU A 20 -1.435 0.652 8.544 1.00 45.32 H new ATOM 0 HG3 GLU A 20 -1.421 0.448 10.284 1.00 45.32 H new ATOM 348 N SER A 21 -0.378 -1.307 12.123 1.00 52.54 N ATOM 349 CA SER A 21 -0.976 -2.534 12.635 1.00 51.04 C ATOM 350 C SER A 21 -2.323 -2.249 13.292 1.00 1.12 C ATOM 351 O SER A 21 -2.465 -2.283 14.515 1.00 74.13 O ATOM 352 CB SER A 21 -0.037 -3.203 13.640 1.00 64.35 C ATOM 353 OG SER A 21 0.320 -2.308 14.679 1.00 62.24 O ATOM 0 H SER A 21 -0.744 -0.453 12.543 1.00 52.54 H new ATOM 0 HA SER A 21 -1.137 -3.209 11.794 1.00 51.04 H new ATOM 0 HB2 SER A 21 -0.521 -4.083 14.064 1.00 64.35 H new ATOM 0 HB3 SER A 21 0.862 -3.548 13.129 1.00 64.35 H new ATOM 0 HG SER A 21 -0.490 -1.989 15.128 1.00 62.24 H new ATOM 359 N PRO A 22 -3.336 -1.960 12.462 1.00 34.53 N ATOM 360 CA PRO A 22 -4.690 -1.664 12.939 1.00 34.14 C ATOM 361 C PRO A 22 -5.384 -2.894 13.516 1.00 2.54 C ATOM 362 O PRO A 22 -4.761 -3.940 13.704 1.00 41.41 O ATOM 363 CB PRO A 22 -5.414 -1.185 11.678 1.00 2.34 C ATOM 364 CG PRO A 22 -4.674 -1.820 10.552 1.00 24.04 C ATOM 365 CD PRO A 22 -3.239 -1.902 10.994 1.00 4.12 C ATOM 0 HA PRO A 22 -4.686 -0.934 13.748 1.00 34.14 H new ATOM 0 HB2 PRO A 22 -6.461 -1.487 11.684 1.00 2.34 H new ATOM 0 HB3 PRO A 22 -5.396 -0.098 11.600 1.00 2.34 H new ATOM 0 HG2 PRO A 22 -5.072 -2.811 10.333 1.00 24.04 H new ATOM 0 HG3 PRO A 22 -4.769 -1.230 9.641 1.00 24.04 H new ATOM 0 HD2 PRO A 22 -2.744 -2.785 10.589 1.00 4.12 H new ATOM 0 HD3 PRO A 22 -2.667 -1.035 10.663 1.00 4.12 H new ATOM 373 N LEU A 23 -6.676 -2.762 13.796 1.00 3.40 N ATOM 374 CA LEU A 23 -7.455 -3.863 14.352 1.00 44.23 C ATOM 375 C LEU A 23 -7.922 -4.809 13.250 1.00 14.15 C ATOM 376 O LEU A 23 -7.749 -6.024 13.347 1.00 12.20 O ATOM 377 CB LEU A 23 -8.661 -3.323 15.122 1.00 3.41 C ATOM 378 CG LEU A 23 -8.368 -2.742 16.506 1.00 21.32 C ATOM 379 CD1 LEU A 23 -7.645 -3.763 17.371 1.00 30.21 C ATOM 380 CD2 LEU A 23 -7.548 -1.466 16.387 1.00 51.12 C ATOM 0 H LEU A 23 -7.206 -1.903 13.647 1.00 3.40 H new ATOM 0 HA LEU A 23 -6.815 -4.420 15.037 1.00 44.23 H new ATOM 0 HB2 LEU A 23 -9.136 -2.550 14.518 1.00 3.41 H new ATOM 0 HB3 LEU A 23 -9.386 -4.129 15.234 1.00 3.41 H new ATOM 0 HG LEU A 23 -9.317 -2.497 16.984 1.00 21.32 H new ATOM 0 HD11 LEU A 23 -7.445 -3.332 18.352 1.00 30.21 H new ATOM 0 HD12 LEU A 23 -8.268 -4.650 17.485 1.00 30.21 H new ATOM 0 HD13 LEU A 23 -6.703 -4.040 16.897 1.00 30.21 H new ATOM 0 HD21 LEU A 23 -7.349 -1.067 17.382 1.00 51.12 H new ATOM 0 HD22 LEU A 23 -6.604 -1.685 15.889 1.00 51.12 H new ATOM 0 HD23 LEU A 23 -8.103 -0.730 15.805 1.00 51.12 H new ATOM 392 N SER A 24 -8.514 -4.243 12.203 1.00 32.33 N ATOM 393 CA SER A 24 -9.008 -5.036 11.084 1.00 75.41 C ATOM 394 C SER A 24 -7.923 -5.972 10.560 1.00 50.44 C ATOM 395 O SER A 24 -8.213 -7.056 10.054 1.00 54.42 O ATOM 396 CB SER A 24 -9.496 -4.121 9.959 1.00 71.30 C ATOM 397 OG SER A 24 -9.617 -4.832 8.739 1.00 23.42 O ATOM 0 H SER A 24 -8.663 -3.239 12.107 1.00 32.33 H new ATOM 0 HA SER A 24 -9.843 -5.640 11.439 1.00 75.41 H new ATOM 0 HB2 SER A 24 -10.460 -3.690 10.229 1.00 71.30 H new ATOM 0 HB3 SER A 24 -8.800 -3.292 9.833 1.00 71.30 H new ATOM 0 HG SER A 24 -10.427 -4.541 8.270 1.00 23.42 H new ATOM 403 N SER A 25 -6.671 -5.543 10.684 1.00 21.55 N ATOM 404 CA SER A 25 -5.541 -6.340 10.220 1.00 1.32 C ATOM 405 C SER A 25 -5.604 -7.755 10.787 1.00 51.21 C ATOM 406 O SER A 25 -5.478 -8.735 10.053 1.00 23.33 O ATOM 407 CB SER A 25 -4.223 -5.676 10.622 1.00 5.40 C ATOM 408 OG SER A 25 -4.009 -5.770 12.020 1.00 52.12 O ATOM 0 H SER A 25 -6.414 -4.649 11.102 1.00 21.55 H new ATOM 0 HA SER A 25 -5.593 -6.401 9.133 1.00 1.32 H new ATOM 0 HB2 SER A 25 -3.397 -6.150 10.092 1.00 5.40 H new ATOM 0 HB3 SER A 25 -4.234 -4.628 10.322 1.00 5.40 H new ATOM 0 HG SER A 25 -4.567 -5.110 12.481 1.00 52.12 H new ATOM 414 N ASP A 26 -5.800 -7.852 12.097 1.00 35.11 N ATOM 415 CA ASP A 26 -5.882 -9.146 12.764 1.00 22.40 C ATOM 416 C ASP A 26 -7.320 -9.654 12.792 1.00 71.02 C ATOM 417 O ASP A 26 -7.562 -10.857 12.881 1.00 75.25 O ATOM 418 CB ASP A 26 -5.336 -9.045 14.189 1.00 20.02 C ATOM 419 CG ASP A 26 -3.821 -9.015 14.228 1.00 23.00 C ATOM 420 OD1 ASP A 26 -3.216 -10.045 14.592 1.00 23.24 O ATOM 421 OD2 ASP A 26 -3.240 -7.962 13.893 1.00 2.33 O ATOM 0 H ASP A 26 -5.905 -7.050 12.718 1.00 35.11 H new ATOM 0 HA ASP A 26 -5.276 -9.856 12.200 1.00 22.40 H new ATOM 0 HB2 ASP A 26 -5.727 -8.144 14.661 1.00 20.02 H new ATOM 0 HB3 ASP A 26 -5.695 -9.892 14.773 1.00 20.02 H new ATOM 426 N ALA A 27 -8.271 -8.728 12.717 1.00 65.15 N ATOM 427 CA ALA A 27 -9.684 -9.082 12.732 1.00 15.32 C ATOM 428 C ALA A 27 -10.022 -10.043 11.598 1.00 74.40 C ATOM 429 O ALA A 27 -11.005 -10.782 11.670 1.00 12.11 O ATOM 430 CB ALA A 27 -10.543 -7.829 12.638 1.00 61.00 C ATOM 0 H ALA A 27 -8.088 -7.727 12.645 1.00 65.15 H new ATOM 0 HA ALA A 27 -9.897 -9.586 13.675 1.00 15.32 H new ATOM 0 HB1 ALA A 27 -11.597 -8.108 12.650 1.00 61.00 H new ATOM 0 HB2 ALA A 27 -10.330 -7.178 13.486 1.00 61.00 H new ATOM 0 HB3 ALA A 27 -10.318 -7.302 11.711 1.00 61.00 H new ATOM 436 N ILE A 28 -9.203 -10.029 10.552 1.00 10.41 N ATOM 437 CA ILE A 28 -9.416 -10.900 9.403 1.00 22.13 C ATOM 438 C ILE A 28 -9.458 -12.365 9.825 1.00 42.03 C ATOM 439 O ILE A 28 -10.136 -13.182 9.202 1.00 33.11 O ATOM 440 CB ILE A 28 -8.314 -10.714 8.344 1.00 42.24 C ATOM 441 CG1 ILE A 28 -6.973 -11.224 8.875 1.00 31.43 C ATOM 442 CG2 ILE A 28 -8.208 -9.250 7.941 1.00 23.45 C ATOM 443 CD1 ILE A 28 -5.842 -11.103 7.878 1.00 1.35 C ATOM 0 H ILE A 28 -8.385 -9.424 10.477 1.00 10.41 H new ATOM 0 HA ILE A 28 -10.376 -10.621 8.969 1.00 22.13 H new ATOM 0 HB ILE A 28 -8.578 -11.296 7.461 1.00 42.24 H new ATOM 0 HG12 ILE A 28 -6.713 -10.668 9.776 1.00 31.43 H new ATOM 0 HG13 ILE A 28 -7.080 -12.269 9.165 1.00 31.43 H new ATOM 0 HG21 ILE A 28 -7.425 -9.135 7.192 1.00 23.45 H new ATOM 0 HG22 ILE A 28 -9.159 -8.917 7.526 1.00 23.45 H new ATOM 0 HG23 ILE A 28 -7.964 -8.648 8.817 1.00 23.45 H new ATOM 0 HD11 ILE A 28 -4.923 -11.483 8.323 1.00 1.35 H new ATOM 0 HD12 ILE A 28 -6.080 -11.682 6.986 1.00 1.35 H new ATOM 0 HD13 ILE A 28 -5.707 -10.056 7.606 1.00 1.35 H new ATOM 455 N PHE A 29 -8.729 -12.690 10.887 1.00 31.34 N ATOM 456 CA PHE A 29 -8.683 -14.057 11.394 1.00 74.14 C ATOM 457 C PHE A 29 -9.676 -14.247 12.537 1.00 62.10 C ATOM 458 O PHE A 29 -9.903 -15.366 12.998 1.00 54.11 O ATOM 459 CB PHE A 29 -7.270 -14.401 11.868 1.00 42.21 C ATOM 460 CG PHE A 29 -7.030 -15.876 12.017 1.00 45.04 C ATOM 461 CD1 PHE A 29 -6.593 -16.632 10.941 1.00 73.23 C ATOM 462 CD2 PHE A 29 -7.241 -16.507 13.232 1.00 5.52 C ATOM 463 CE1 PHE A 29 -6.371 -17.990 11.074 1.00 2.12 C ATOM 464 CE2 PHE A 29 -7.019 -17.864 13.372 1.00 54.42 C ATOM 465 CZ PHE A 29 -6.585 -18.606 12.291 1.00 32.53 C ATOM 0 H PHE A 29 -8.162 -12.026 11.414 1.00 31.34 H new ATOM 0 HA PHE A 29 -8.959 -14.729 10.581 1.00 74.14 H new ATOM 0 HB2 PHE A 29 -6.549 -13.993 11.160 1.00 42.21 H new ATOM 0 HB3 PHE A 29 -7.088 -13.913 12.825 1.00 42.21 H new ATOM 0 HD1 PHE A 29 -6.424 -16.155 9.987 1.00 73.23 H new ATOM 0 HD2 PHE A 29 -7.583 -15.932 14.080 1.00 5.52 H new ATOM 0 HE1 PHE A 29 -6.031 -18.568 10.227 1.00 2.12 H new ATOM 0 HE2 PHE A 29 -7.185 -18.343 14.325 1.00 54.42 H new ATOM 0 HZ PHE A 29 -6.413 -19.667 12.398 1.00 32.53 H new ATOM 475 N LYS A 30 -10.264 -13.146 12.991 1.00 1.41 N ATOM 476 CA LYS A 30 -11.233 -13.188 14.080 1.00 63.11 C ATOM 477 C LYS A 30 -12.341 -14.193 13.783 1.00 54.23 C ATOM 478 O LYS A 30 -12.927 -14.772 14.697 1.00 12.31 O ATOM 479 CB LYS A 30 -11.835 -11.800 14.308 1.00 35.13 C ATOM 480 CG LYS A 30 -12.829 -11.750 15.456 1.00 1.21 C ATOM 481 CD LYS A 30 -13.092 -10.322 15.904 1.00 4.20 C ATOM 482 CE LYS A 30 -12.041 -9.846 16.896 1.00 63.44 C ATOM 483 NZ LYS A 30 -12.179 -10.520 18.216 1.00 31.42 N ATOM 0 H LYS A 30 -10.086 -12.212 12.621 1.00 1.41 H new ATOM 0 HA LYS A 30 -10.713 -13.504 14.984 1.00 63.11 H new ATOM 0 HB2 LYS A 30 -11.030 -11.092 14.504 1.00 35.13 H new ATOM 0 HB3 LYS A 30 -12.331 -11.474 13.394 1.00 35.13 H new ATOM 0 HG2 LYS A 30 -13.766 -12.214 15.148 1.00 1.21 H new ATOM 0 HG3 LYS A 30 -12.447 -12.331 16.295 1.00 1.21 H new ATOM 0 HD2 LYS A 30 -13.099 -9.663 15.036 1.00 4.20 H new ATOM 0 HD3 LYS A 30 -14.080 -10.259 16.361 1.00 4.20 H new ATOM 0 HE2 LYS A 30 -11.047 -10.038 16.492 1.00 63.44 H new ATOM 0 HE3 LYS A 30 -12.128 -8.768 17.028 1.00 63.44 H new ATOM 0 HZ1 LYS A 30 -11.684 -9.965 18.943 1.00 31.42 H new ATOM 0 HZ2 LYS A 30 -13.186 -10.595 18.464 1.00 31.42 H new ATOM 0 HZ3 LYS A 30 -11.763 -11.472 18.165 1.00 31.42 H new ATOM 497 N GLN A 31 -12.622 -14.395 12.499 1.00 12.05 N ATOM 498 CA GLN A 31 -13.660 -15.331 12.083 1.00 11.34 C ATOM 499 C GLN A 31 -13.348 -16.742 12.571 1.00 53.30 C ATOM 500 O GLN A 31 -14.252 -17.507 12.908 1.00 50.42 O ATOM 501 CB GLN A 31 -13.801 -15.324 10.560 1.00 34.23 C ATOM 502 CG GLN A 31 -14.756 -14.260 10.042 1.00 22.43 C ATOM 503 CD GLN A 31 -16.163 -14.425 10.583 1.00 65.54 C ATOM 504 OE1 GLN A 31 -16.749 -13.484 11.118 1.00 24.21 O ATOM 505 NE2 GLN A 31 -16.713 -15.626 10.445 1.00 61.03 N ATOM 0 H GLN A 31 -12.146 -13.924 11.730 1.00 12.05 H new ATOM 0 HA GLN A 31 -14.602 -15.012 12.529 1.00 11.34 H new ATOM 0 HB2 GLN A 31 -12.819 -15.168 10.113 1.00 34.23 H new ATOM 0 HB3 GLN A 31 -14.148 -16.303 10.231 1.00 34.23 H new ATOM 0 HG2 GLN A 31 -14.379 -13.275 10.316 1.00 22.43 H new ATOM 0 HG3 GLN A 31 -14.783 -14.300 8.953 1.00 22.43 H new ATOM 0 HE21 GLN A 31 -16.191 -16.378 9.995 1.00 61.03 H new ATOM 0 HE22 GLN A 31 -17.658 -15.797 10.789 1.00 61.03 H new ATOM 514 N SER A 32 -12.063 -17.080 12.606 1.00 73.13 N ATOM 515 CA SER A 32 -11.632 -18.401 13.048 1.00 34.01 C ATOM 516 C SER A 32 -11.531 -18.458 14.569 1.00 34.24 C ATOM 517 O SER A 32 -12.068 -19.366 15.205 1.00 30.21 O ATOM 518 CB SER A 32 -10.282 -18.756 12.422 1.00 33.44 C ATOM 519 OG SER A 32 -10.410 -18.983 11.029 1.00 23.13 O ATOM 0 H SER A 32 -11.302 -16.457 12.334 1.00 73.13 H new ATOM 0 HA SER A 32 -12.377 -19.127 12.723 1.00 34.01 H new ATOM 0 HB2 SER A 32 -9.572 -17.948 12.598 1.00 33.44 H new ATOM 0 HB3 SER A 32 -9.877 -19.646 12.903 1.00 33.44 H new ATOM 0 HG SER A 32 -9.533 -19.206 10.652 1.00 23.13 H new ATOM 525 N HIS A 33 -10.839 -17.482 15.147 1.00 13.54 N ATOM 526 CA HIS A 33 -10.667 -17.419 16.594 1.00 35.25 C ATOM 527 C HIS A 33 -12.019 -17.427 17.303 1.00 62.31 C ATOM 528 O HIS A 33 -12.237 -18.203 18.234 1.00 13.11 O ATOM 529 CB HIS A 33 -9.883 -16.166 16.983 1.00 44.35 C ATOM 530 CG HIS A 33 -9.108 -16.314 18.256 1.00 74.20 C ATOM 531 ND1 HIS A 33 -7.751 -16.089 18.342 1.00 64.42 N ATOM 532 CD2 HIS A 33 -9.509 -16.665 19.500 1.00 34.41 C ATOM 533 CE1 HIS A 33 -7.350 -16.298 19.583 1.00 3.22 C ATOM 534 NE2 HIS A 33 -8.398 -16.648 20.306 1.00 0.04 N ATOM 0 H HIS A 33 -10.388 -16.723 14.636 1.00 13.54 H new ATOM 0 HA HIS A 33 -10.107 -18.300 16.906 1.00 35.25 H new ATOM 0 HB2 HIS A 33 -9.195 -15.913 16.176 1.00 44.35 H new ATOM 0 HB3 HIS A 33 -10.576 -15.331 17.085 1.00 44.35 H new ATOM 0 HD2 HIS A 33 -10.516 -16.912 19.802 1.00 34.41 H new ATOM 0 HE1 HIS A 33 -6.337 -16.199 19.945 1.00 3.22 H new ATOM 0 HE2 HIS A 33 -8.384 -16.870 21.302 1.00 0.04 H new TER 542 HIS A 33