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= -1.23 K(o=-1.2,f=-7.9!) USER MOD Single : A 1 ASN N :NH3+ 146:sc= -2.66 (180deg=-5.71!) 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= -0.0508 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.924 K(o=-0.92,f=-1.8) USER MOD Single : A 21 SER OG : rot 180:sc= -0.469 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0344 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0258 X(o=-0.026,f=-0.18) 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) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -3.387 -2.816 1.164 1.00 33.10 N ATOM 2 CA ASN A 1 -4.183 -2.390 0.019 1.00 41.24 C ATOM 3 C ASN A 1 -3.401 -1.413 -0.854 1.00 3.54 C ATOM 4 O ASN A 1 -3.982 -0.557 -1.521 1.00 41.12 O ATOM 5 CB ASN A 1 -5.486 -1.740 0.490 1.00 63.25 C ATOM 6 CG ASN A 1 -6.349 -2.693 1.293 1.00 75.21 C ATOM 7 OD1 ASN A 1 -6.107 -3.900 1.315 1.00 41.02 O ATOM 8 ND2 ASN A 1 -7.364 -2.154 1.958 1.00 14.21 N ATOM 0 H1 ASN A 1 -4.010 -2.964 1.984 1.00 33.10 H new ATOM 0 H2 ASN A 1 -2.898 -3.705 0.935 1.00 33.10 H new ATOM 0 H3 ASN A 1 -2.685 -2.083 1.391 1.00 33.10 H new ATOM 0 HA ASN A 1 -4.419 -3.272 -0.576 1.00 41.24 H new ATOM 0 HB2 ASN A 1 -5.254 -0.865 1.097 1.00 63.25 H new ATOM 0 HB3 ASN A 1 -6.047 -1.388 -0.376 1.00 63.25 H new ATOM 0 HD21 ASN A 1 -7.980 -2.746 2.515 1.00 14.21 H new ATOM 0 HD22 ASN A 1 -7.528 -1.148 1.911 1.00 14.21 H new ATOM 15 N VAL A 2 -2.078 -1.546 -0.843 1.00 72.53 N ATOM 16 CA VAL A 2 -1.215 -0.677 -1.634 1.00 75.14 C ATOM 17 C VAL A 2 -0.618 -1.427 -2.820 1.00 0.13 C ATOM 18 O VAL A 2 0.109 -2.405 -2.646 1.00 33.41 O ATOM 19 CB VAL A 2 -0.073 -0.093 -0.782 1.00 34.33 C ATOM 20 CG1 VAL A 2 0.691 -1.205 -0.080 1.00 21.25 C ATOM 21 CG2 VAL A 2 0.859 0.745 -1.643 1.00 64.41 C ATOM 0 H VAL A 2 -1.581 -2.248 -0.295 1.00 72.53 H new ATOM 0 HA VAL A 2 -1.838 0.139 -2.000 1.00 75.14 H new ATOM 0 HB VAL A 2 -0.506 0.555 -0.020 1.00 34.33 H new ATOM 0 HG11 VAL A 2 1.494 -0.774 0.517 1.00 21.25 H new ATOM 0 HG12 VAL A 2 0.013 -1.759 0.569 1.00 21.25 H new ATOM 0 HG13 VAL A 2 1.114 -1.881 -0.823 1.00 21.25 H new ATOM 0 HG21 VAL A 2 1.660 1.150 -1.024 1.00 64.41 H new ATOM 0 HG22 VAL A 2 1.287 0.122 -2.429 1.00 64.41 H new ATOM 0 HG23 VAL A 2 0.299 1.565 -2.094 1.00 64.41 H new ATOM 31 N ASP A 3 -0.928 -0.961 -4.024 1.00 75.34 N ATOM 32 CA ASP A 3 -0.421 -1.587 -5.240 1.00 41.31 C ATOM 33 C ASP A 3 -0.914 -0.846 -6.479 1.00 51.20 C ATOM 34 O ASP A 3 -1.941 -0.168 -6.442 1.00 42.50 O ATOM 35 CB ASP A 3 -0.851 -3.053 -5.303 1.00 31.15 C ATOM 36 CG ASP A 3 0.286 -3.973 -5.702 1.00 34.42 C ATOM 37 OD1 ASP A 3 0.744 -4.757 -4.844 1.00 71.42 O ATOM 38 OD2 ASP A 3 0.716 -3.910 -6.872 1.00 64.30 O ATOM 0 H ASP A 3 -1.528 -0.152 -4.185 1.00 75.34 H new ATOM 0 HA ASP A 3 0.668 -1.537 -5.217 1.00 41.31 H new ATOM 0 HB2 ASP A 3 -1.237 -3.358 -4.330 1.00 31.15 H new ATOM 0 HB3 ASP A 3 -1.668 -3.159 -6.017 1.00 31.15 H new ATOM 43 N VAL A 4 -0.175 -0.980 -7.576 1.00 2.53 N ATOM 44 CA VAL A 4 -0.537 -0.323 -8.826 1.00 64.03 C ATOM 45 C VAL A 4 -0.983 -1.339 -9.871 1.00 63.34 C ATOM 46 O VAL A 4 -0.921 -1.077 -11.073 1.00 23.53 O ATOM 47 CB VAL A 4 0.640 0.495 -9.391 1.00 54.43 C ATOM 48 CG1 VAL A 4 1.124 1.511 -8.368 1.00 11.12 C ATOM 49 CG2 VAL A 4 1.773 -0.426 -9.818 1.00 55.41 C ATOM 0 H VAL A 4 0.678 -1.538 -7.624 1.00 2.53 H new ATOM 0 HA VAL A 4 -1.364 0.351 -8.602 1.00 64.03 H new ATOM 0 HB VAL A 4 0.293 1.038 -10.270 1.00 54.43 H new ATOM 0 HG11 VAL A 4 1.956 2.079 -8.785 1.00 11.12 H new ATOM 0 HG12 VAL A 4 0.310 2.191 -8.117 1.00 11.12 H new ATOM 0 HG13 VAL A 4 1.454 0.992 -7.468 1.00 11.12 H new ATOM 0 HG21 VAL A 4 2.596 0.169 -10.215 1.00 55.41 H new ATOM 0 HG22 VAL A 4 2.121 -0.998 -8.958 1.00 55.41 H new ATOM 0 HG23 VAL A 4 1.416 -1.110 -10.588 1.00 55.41 H new ATOM 59 N ARG A 5 -1.433 -2.500 -9.406 1.00 0.22 N ATOM 60 CA ARG A 5 -1.889 -3.557 -10.301 1.00 13.45 C ATOM 61 C ARG A 5 -2.976 -4.398 -9.638 1.00 30.30 C ATOM 62 O ARG A 5 -2.694 -5.220 -8.766 1.00 64.40 O ATOM 63 CB ARG A 5 -0.716 -4.449 -10.710 1.00 34.41 C ATOM 64 CG ARG A 5 0.392 -3.704 -11.435 1.00 70.14 C ATOM 65 CD ARG A 5 1.567 -4.618 -11.746 1.00 2.15 C ATOM 66 NE ARG A 5 2.849 -3.941 -11.568 1.00 11.32 N ATOM 67 CZ ARG A 5 3.388 -3.137 -12.478 1.00 14.44 C ATOM 68 NH1 ARG A 5 2.759 -2.910 -13.623 1.00 34.24 N ATOM 69 NH2 ARG A 5 4.558 -2.557 -12.243 1.00 13.43 N ATOM 0 H ARG A 5 -1.492 -2.732 -8.415 1.00 0.22 H new ATOM 0 HA ARG A 5 -2.308 -3.090 -11.192 1.00 13.45 H new ATOM 0 HB2 ARG A 5 -0.302 -4.921 -9.819 1.00 34.41 H new ATOM 0 HB3 ARG A 5 -1.085 -5.248 -11.352 1.00 34.41 H new ATOM 0 HG2 ARG A 5 0.003 -3.282 -12.362 1.00 70.14 H new ATOM 0 HG3 ARG A 5 0.732 -2.869 -10.823 1.00 70.14 H new ATOM 0 HD2 ARG A 5 1.526 -5.494 -11.098 1.00 2.15 H new ATOM 0 HD3 ARG A 5 1.486 -4.977 -12.772 1.00 2.15 H new ATOM 0 HE ARG A 5 3.358 -4.094 -10.698 1.00 11.32 H new ATOM 0 HH11 ARG A 5 1.859 -3.353 -13.807 1.00 34.24 H new ATOM 0 HH12 ARG A 5 3.175 -2.292 -14.320 1.00 34.24 H new ATOM 0 HH21 ARG A 5 5.045 -2.728 -11.363 1.00 13.43 H new ATOM 0 HH22 ARG A 5 4.971 -1.940 -12.942 1.00 13.43 H new ATOM 83 N TYR A 6 -4.219 -4.187 -10.057 1.00 44.22 N ATOM 84 CA TYR A 6 -5.348 -4.923 -9.503 1.00 31.53 C ATOM 85 C TYR A 6 -6.478 -5.036 -10.521 1.00 53.44 C ATOM 86 O TYR A 6 -6.731 -4.109 -11.292 1.00 42.21 O ATOM 87 CB TYR A 6 -5.857 -4.239 -8.233 1.00 41.42 C ATOM 88 CG TYR A 6 -6.362 -2.833 -8.465 1.00 13.53 C ATOM 89 CD1 TYR A 6 -5.530 -1.735 -8.280 1.00 32.12 C ATOM 90 CD2 TYR A 6 -7.672 -2.601 -8.867 1.00 62.22 C ATOM 91 CE1 TYR A 6 -5.988 -0.448 -8.489 1.00 63.54 C ATOM 92 CE2 TYR A 6 -8.137 -1.318 -9.081 1.00 33.24 C ATOM 93 CZ TYR A 6 -7.292 -0.245 -8.890 1.00 63.32 C ATOM 94 OH TYR A 6 -7.752 1.034 -9.100 1.00 52.34 O ATOM 0 H TYR A 6 -4.470 -3.512 -10.779 1.00 44.22 H new ATOM 0 HA TYR A 6 -5.006 -5.928 -9.254 1.00 31.53 H new ATOM 0 HB2 TYR A 6 -6.660 -4.839 -7.804 1.00 41.42 H new ATOM 0 HB3 TYR A 6 -5.053 -4.211 -7.498 1.00 41.42 H new ATOM 0 HD1 TYR A 6 -4.508 -1.890 -7.968 1.00 32.12 H new ATOM 0 HD2 TYR A 6 -8.338 -3.438 -9.015 1.00 62.22 H new ATOM 0 HE1 TYR A 6 -5.329 0.394 -8.339 1.00 63.54 H new ATOM 0 HE2 TYR A 6 -9.157 -1.156 -9.396 1.00 33.24 H new ATOM 0 HH TYR A 6 -8.691 1.002 -9.380 1.00 52.34 H new ATOM 104 N THR A 7 -7.157 -6.179 -10.519 1.00 14.43 N ATOM 105 CA THR A 7 -8.261 -6.414 -11.442 1.00 24.35 C ATOM 106 C THR A 7 -9.358 -7.244 -10.786 1.00 31.52 C ATOM 107 O THR A 7 -10.131 -7.919 -11.467 1.00 43.22 O ATOM 108 CB THR A 7 -7.782 -7.133 -12.717 1.00 50.33 C ATOM 109 OG1 THR A 7 -6.823 -8.142 -12.381 1.00 14.20 O ATOM 110 CG2 THR A 7 -7.164 -6.145 -13.695 1.00 50.32 C ATOM 0 H THR A 7 -6.962 -6.957 -9.888 1.00 14.43 H new ATOM 0 HA THR A 7 -8.661 -5.437 -11.713 1.00 24.35 H new ATOM 0 HB THR A 7 -8.646 -7.598 -13.191 1.00 50.33 H new ATOM 0 HG1 THR A 7 -6.525 -8.595 -13.197 1.00 14.20 H new ATOM 0 HG21 THR A 7 -6.833 -6.676 -14.588 1.00 50.32 H new ATOM 0 HG22 THR A 7 -7.905 -5.395 -13.972 1.00 50.32 H new ATOM 0 HG23 THR A 7 -6.310 -5.655 -13.227 1.00 50.32 H new ATOM 118 N TYR A 8 -9.422 -7.191 -9.460 1.00 41.52 N ATOM 119 CA TYR A 8 -10.425 -7.939 -8.712 1.00 63.52 C ATOM 120 C TYR A 8 -10.371 -7.590 -7.228 1.00 51.41 C ATOM 121 O TYR A 8 -9.696 -6.642 -6.826 1.00 43.14 O ATOM 122 CB TYR A 8 -10.215 -9.443 -8.901 1.00 43.20 C ATOM 123 CG TYR A 8 -8.932 -9.957 -8.288 1.00 3.21 C ATOM 124 CD1 TYR A 8 -8.955 -10.779 -7.168 1.00 62.42 C ATOM 125 CD2 TYR A 8 -7.697 -9.619 -8.827 1.00 63.23 C ATOM 126 CE1 TYR A 8 -7.785 -11.251 -6.604 1.00 52.11 C ATOM 127 CE2 TYR A 8 -6.522 -10.087 -8.271 1.00 32.32 C ATOM 128 CZ TYR A 8 -6.572 -10.902 -7.159 1.00 64.52 C ATOM 129 OH TYR A 8 -5.404 -11.370 -6.601 1.00 43.40 O ATOM 0 H TYR A 8 -8.791 -6.637 -8.881 1.00 41.52 H new ATOM 0 HA TYR A 8 -11.407 -7.664 -9.096 1.00 63.52 H new ATOM 0 HB2 TYR A 8 -11.057 -9.977 -8.461 1.00 43.20 H new ATOM 0 HB3 TYR A 8 -10.215 -9.670 -9.967 1.00 43.20 H new ATOM 0 HD1 TYR A 8 -9.904 -11.054 -6.731 1.00 62.42 H new ATOM 0 HD2 TYR A 8 -7.655 -8.979 -9.696 1.00 63.23 H new ATOM 0 HE1 TYR A 8 -7.821 -11.889 -5.734 1.00 52.11 H new ATOM 0 HE2 TYR A 8 -5.570 -9.817 -8.704 1.00 32.32 H new ATOM 0 HH TYR A 8 -4.639 -11.033 -7.112 1.00 43.40 H new ATOM 139 N ARG A 9 -11.088 -8.362 -6.419 1.00 23.44 N ATOM 140 CA ARG A 9 -11.123 -8.135 -4.979 1.00 33.21 C ATOM 141 C ARG A 9 -10.384 -9.244 -4.235 1.00 54.11 C ATOM 142 O ARG A 9 -10.982 -10.207 -3.753 1.00 43.41 O ATOM 143 CB ARG A 9 -12.570 -8.055 -4.489 1.00 54.44 C ATOM 144 CG ARG A 9 -12.697 -7.672 -3.024 1.00 12.30 C ATOM 145 CD ARG A 9 -14.154 -7.538 -2.607 1.00 65.01 C ATOM 146 NE ARG A 9 -14.787 -8.839 -2.407 1.00 52.44 N ATOM 147 CZ ARG A 9 -16.103 -9.019 -2.381 1.00 11.44 C ATOM 148 NH1 ARG A 9 -16.920 -7.987 -2.541 1.00 10.44 N ATOM 149 NH2 ARG A 9 -16.604 -10.233 -2.194 1.00 51.01 N ATOM 0 H ARG A 9 -11.653 -9.150 -6.736 1.00 23.44 H new ATOM 0 HA ARG A 9 -10.624 -7.188 -4.774 1.00 33.21 H new ATOM 0 HB2 ARG A 9 -13.110 -7.327 -5.094 1.00 54.44 H new ATOM 0 HB3 ARG A 9 -13.052 -9.020 -4.647 1.00 54.44 H new ATOM 0 HG2 ARG A 9 -12.208 -8.426 -2.406 1.00 12.30 H new ATOM 0 HG3 ARG A 9 -12.179 -6.730 -2.847 1.00 12.30 H new ATOM 0 HD2 ARG A 9 -14.216 -6.959 -1.685 1.00 65.01 H new ATOM 0 HD3 ARG A 9 -14.700 -6.982 -3.370 1.00 65.01 H new ATOM 0 HE ARG A 9 -14.186 -9.653 -2.280 1.00 52.44 H new ATOM 0 HH11 ARG A 9 -16.539 -7.052 -2.685 1.00 10.44 H new ATOM 0 HH12 ARG A 9 -17.930 -8.128 -2.521 1.00 10.44 H new ATOM 0 HH21 ARG A 9 -15.979 -11.029 -2.070 1.00 51.01 H new ATOM 0 HH22 ARG A 9 -17.615 -10.370 -2.174 1.00 51.01 H new ATOM 163 N PRO A 10 -9.054 -9.107 -4.139 1.00 65.42 N ATOM 164 CA PRO A 10 -8.204 -10.088 -3.456 1.00 15.42 C ATOM 165 C PRO A 10 -8.412 -10.081 -1.945 1.00 73.32 C ATOM 166 O PRO A 10 -8.999 -9.150 -1.394 1.00 23.14 O ATOM 167 CB PRO A 10 -6.785 -9.630 -3.802 1.00 73.42 C ATOM 168 CG PRO A 10 -6.914 -8.172 -4.079 1.00 31.21 C ATOM 169 CD PRO A 10 -8.275 -7.985 -4.690 1.00 72.32 C ATOM 0 HA PRO A 10 -8.425 -11.108 -3.770 1.00 15.42 H new ATOM 0 HB2 PRO A 10 -6.097 -9.817 -2.978 1.00 73.42 H new ATOM 0 HB3 PRO A 10 -6.397 -10.165 -4.669 1.00 73.42 H new ATOM 0 HG2 PRO A 10 -6.815 -7.590 -3.162 1.00 31.21 H new ATOM 0 HG3 PRO A 10 -6.132 -7.833 -4.758 1.00 31.21 H new ATOM 0 HD2 PRO A 10 -8.709 -7.023 -4.418 1.00 72.32 H new ATOM 0 HD3 PRO A 10 -8.235 -8.020 -5.779 1.00 72.32 H new ATOM 177 N SER A 11 -7.928 -11.126 -1.281 1.00 45.13 N ATOM 178 CA SER A 11 -8.063 -11.242 0.166 1.00 53.11 C ATOM 179 C SER A 11 -6.981 -10.437 0.879 1.00 30.33 C ATOM 180 O SER A 11 -5.981 -10.990 1.338 1.00 11.11 O ATOM 181 CB SER A 11 -7.987 -12.710 0.591 1.00 41.35 C ATOM 182 OG SER A 11 -9.269 -13.314 0.571 1.00 3.42 O ATOM 0 H SER A 11 -7.439 -11.905 -1.722 1.00 45.13 H new ATOM 0 HA SER A 11 -9.036 -10.840 0.449 1.00 53.11 H new ATOM 0 HB2 SER A 11 -7.316 -13.251 -0.077 1.00 41.35 H new ATOM 0 HB3 SER A 11 -7.564 -12.780 1.593 1.00 41.35 H new ATOM 0 HG SER A 11 -9.193 -14.252 0.845 1.00 3.42 H new ATOM 188 N VAL A 12 -7.188 -9.127 0.969 1.00 75.32 N ATOM 189 CA VAL A 12 -6.232 -8.245 1.627 1.00 73.12 C ATOM 190 C VAL A 12 -6.344 -8.347 3.144 1.00 53.12 C ATOM 191 O VAL A 12 -7.395 -8.681 3.693 1.00 44.14 O ATOM 192 CB VAL A 12 -6.440 -6.778 1.205 1.00 24.31 C ATOM 193 CG1 VAL A 12 -6.052 -6.582 -0.253 1.00 12.23 C ATOM 194 CG2 VAL A 12 -7.881 -6.354 1.444 1.00 22.21 C ATOM 0 H VAL A 12 -8.010 -8.653 0.594 1.00 75.32 H new ATOM 0 HA VAL A 12 -5.238 -8.567 1.317 1.00 73.12 H new ATOM 0 HB VAL A 12 -5.794 -6.147 1.816 1.00 24.31 H new ATOM 0 HG11 VAL A 12 -6.206 -5.540 -0.533 1.00 12.23 H new ATOM 0 HG12 VAL A 12 -5.003 -6.843 -0.389 1.00 12.23 H new ATOM 0 HG13 VAL A 12 -6.670 -7.222 -0.883 1.00 12.23 H new ATOM 0 HG21 VAL A 12 -8.010 -5.315 1.140 1.00 22.21 H new ATOM 0 HG22 VAL A 12 -8.548 -6.988 0.860 1.00 22.21 H new ATOM 0 HG23 VAL A 12 -8.119 -6.455 2.503 1.00 22.21 H new ATOM 204 N PRO A 13 -5.236 -8.052 3.840 1.00 15.11 N ATOM 205 CA PRO A 13 -5.185 -8.102 5.304 1.00 1.02 C ATOM 206 C PRO A 13 -6.005 -6.992 5.951 1.00 14.45 C ATOM 207 O PRO A 13 -6.406 -6.036 5.288 1.00 1.41 O ATOM 208 CB PRO A 13 -3.697 -7.917 5.613 1.00 11.02 C ATOM 209 CG PRO A 13 -3.156 -7.177 4.439 1.00 4.54 C ATOM 210 CD PRO A 13 -3.949 -7.646 3.252 1.00 70.25 C ATOM 0 HA PRO A 13 -5.604 -9.029 5.695 1.00 1.02 H new ATOM 0 HB2 PRO A 13 -3.551 -7.356 6.536 1.00 11.02 H new ATOM 0 HB3 PRO A 13 -3.197 -8.877 5.741 1.00 11.02 H new ATOM 0 HG2 PRO A 13 -3.258 -6.100 4.576 1.00 4.54 H new ATOM 0 HG3 PRO A 13 -2.094 -7.382 4.304 1.00 4.54 H new ATOM 0 HD2 PRO A 13 -4.076 -6.853 2.515 1.00 70.25 H new ATOM 0 HD3 PRO A 13 -3.459 -8.477 2.744 1.00 70.25 H new ATOM 218 N ALA A 14 -6.252 -7.125 7.251 1.00 43.33 N ATOM 219 CA ALA A 14 -7.023 -6.131 7.988 1.00 65.03 C ATOM 220 C ALA A 14 -6.476 -4.727 7.753 1.00 64.13 C ATOM 221 O ALA A 14 -7.217 -3.745 7.800 1.00 20.05 O ATOM 222 CB ALA A 14 -7.021 -6.458 9.474 1.00 73.13 C ATOM 0 H ALA A 14 -5.929 -7.911 7.815 1.00 43.33 H new ATOM 0 HA ALA A 14 -8.049 -6.159 7.622 1.00 65.03 H new ATOM 0 HB1 ALA A 14 -7.600 -5.708 10.012 1.00 73.13 H new ATOM 0 HB2 ALA A 14 -7.465 -7.441 9.631 1.00 73.13 H new ATOM 0 HB3 ALA A 14 -5.996 -6.460 9.845 1.00 73.13 H new ATOM 228 N HIS A 15 -5.174 -4.639 7.500 1.00 44.15 N ATOM 229 CA HIS A 15 -4.527 -3.354 7.257 1.00 13.11 C ATOM 230 C HIS A 15 -4.062 -3.245 5.808 1.00 3.33 C ATOM 231 O HIS A 15 -4.315 -4.134 4.996 1.00 31.51 O ATOM 232 CB HIS A 15 -3.339 -3.170 8.202 1.00 73.50 C ATOM 233 CG HIS A 15 -2.556 -4.427 8.430 1.00 0.52 C ATOM 234 ND1 HIS A 15 -2.975 -5.431 9.276 1.00 21.54 N ATOM 235 CD2 HIS A 15 -1.374 -4.838 7.916 1.00 62.44 C ATOM 236 CE1 HIS A 15 -2.083 -6.406 9.274 1.00 75.43 C ATOM 237 NE2 HIS A 15 -1.102 -6.071 8.456 1.00 71.54 N ATOM 0 H HIS A 15 -4.546 -5.442 7.458 1.00 44.15 H new ATOM 0 HA HIS A 15 -5.257 -2.567 7.446 1.00 13.11 H new ATOM 0 HB2 HIS A 15 -2.676 -2.407 7.795 1.00 73.50 H new ATOM 0 HB3 HIS A 15 -3.702 -2.798 9.160 1.00 73.50 H new ATOM 0 HD2 HIS A 15 -0.759 -4.297 7.212 1.00 62.44 H new ATOM 0 HE1 HIS A 15 -2.146 -7.321 9.844 1.00 75.43 H new ATOM 0 HE2 HIS A 15 -0.276 -6.636 8.258 1.00 71.54 H new ATOM 245 N ARG A 16 -3.381 -2.148 5.492 1.00 62.23 N ATOM 246 CA ARG A 16 -2.882 -1.922 4.141 1.00 61.14 C ATOM 247 C ARG A 16 -1.405 -1.540 4.163 1.00 2.13 C ATOM 248 O ARG A 16 -0.969 -0.663 3.418 1.00 40.45 O ATOM 249 CB ARG A 16 -3.693 -0.823 3.452 1.00 75.43 C ATOM 250 CG ARG A 16 -3.646 0.513 4.175 1.00 73.25 C ATOM 251 CD ARG A 16 -4.732 1.454 3.677 1.00 33.12 C ATOM 252 NE ARG A 16 -5.991 1.263 4.392 1.00 14.22 N ATOM 253 CZ ARG A 16 -6.244 1.785 5.588 1.00 61.44 C ATOM 254 NH1 ARG A 16 -5.329 2.525 6.198 1.00 30.13 N ATOM 255 NH2 ARG A 16 -7.414 1.566 6.174 1.00 2.24 N ATOM 0 H ARG A 16 -3.162 -1.402 6.153 1.00 62.23 H new ATOM 0 HA ARG A 16 -2.991 -2.851 3.581 1.00 61.14 H new ATOM 0 HB2 ARG A 16 -3.320 -0.690 2.437 1.00 75.43 H new ATOM 0 HB3 ARG A 16 -4.731 -1.146 3.370 1.00 75.43 H new ATOM 0 HG2 ARG A 16 -3.765 0.353 5.247 1.00 73.25 H new ATOM 0 HG3 ARG A 16 -2.669 0.973 4.028 1.00 73.25 H new ATOM 0 HD2 ARG A 16 -4.400 2.486 3.796 1.00 33.12 H new ATOM 0 HD3 ARG A 16 -4.892 1.291 2.611 1.00 33.12 H new ATOM 0 HE ARG A 16 -6.716 0.698 3.949 1.00 14.22 H new ATOM 0 HH11 ARG A 16 -4.429 2.695 5.750 1.00 30.13 H new ATOM 0 HH12 ARG A 16 -5.525 2.925 7.116 1.00 30.13 H new ATOM 0 HH21 ARG A 16 -8.120 0.997 5.707 1.00 2.24 H new ATOM 0 HH22 ARG A 16 -7.608 1.967 7.092 1.00 2.24 H new ATOM 269 N ARG A 17 -0.640 -2.204 5.024 1.00 53.20 N ATOM 270 CA ARG A 17 0.787 -1.933 5.145 1.00 0.40 C ATOM 271 C ARG A 17 1.558 -3.210 5.467 1.00 53.40 C ATOM 272 O ARG A 17 0.969 -4.279 5.628 1.00 0.31 O ATOM 273 CB ARG A 17 1.038 -0.885 6.231 1.00 4.11 C ATOM 274 CG ARG A 17 0.972 0.546 5.724 1.00 51.32 C ATOM 275 CD ARG A 17 2.139 0.866 4.803 1.00 61.31 C ATOM 276 NE ARG A 17 3.255 1.472 5.524 1.00 50.32 N ATOM 277 CZ ARG A 17 4.481 1.579 5.025 1.00 64.33 C ATOM 278 NH1 ARG A 17 4.748 1.122 3.809 1.00 72.21 N ATOM 279 NH2 ARG A 17 5.444 2.144 5.742 1.00 63.50 N ATOM 0 H ARG A 17 -0.985 -2.933 5.648 1.00 53.20 H new ATOM 0 HA ARG A 17 1.141 -1.548 4.189 1.00 0.40 H new ATOM 0 HB2 ARG A 17 0.303 -1.014 7.025 1.00 4.11 H new ATOM 0 HB3 ARG A 17 2.019 -1.060 6.673 1.00 4.11 H new ATOM 0 HG2 ARG A 17 0.034 0.701 5.191 1.00 51.32 H new ATOM 0 HG3 ARG A 17 0.976 1.233 6.570 1.00 51.32 H new ATOM 0 HD2 ARG A 17 2.477 -0.048 4.315 1.00 61.31 H new ATOM 0 HD3 ARG A 17 1.805 1.543 4.017 1.00 61.31 H new ATOM 0 HE ARG A 17 3.083 1.833 6.462 1.00 50.32 H new ATOM 0 HH11 ARG A 17 4.011 0.687 3.254 1.00 72.21 H new ATOM 0 HH12 ARG A 17 5.691 1.206 3.428 1.00 72.21 H new ATOM 0 HH21 ARG A 17 5.243 2.497 6.678 1.00 63.50 H new ATOM 0 HH22 ARG A 17 6.385 2.225 5.357 1.00 63.50 H new ATOM 293 N VAL A 18 2.879 -3.090 5.559 1.00 75.43 N ATOM 294 CA VAL A 18 3.730 -4.234 5.862 1.00 61.32 C ATOM 295 C VAL A 18 3.936 -4.384 7.365 1.00 14.50 C ATOM 296 O VAL A 18 4.196 -5.480 7.860 1.00 33.15 O ATOM 297 CB VAL A 18 5.104 -4.108 5.177 1.00 60.30 C ATOM 298 CG1 VAL A 18 5.845 -2.882 5.688 1.00 51.14 C ATOM 299 CG2 VAL A 18 5.927 -5.369 5.398 1.00 14.31 C ATOM 0 H VAL A 18 3.382 -2.213 5.428 1.00 75.43 H new ATOM 0 HA VAL A 18 3.220 -5.118 5.478 1.00 61.32 H new ATOM 0 HB VAL A 18 4.947 -3.987 4.105 1.00 60.30 H new ATOM 0 HG11 VAL A 18 6.813 -2.810 5.193 1.00 51.14 H new ATOM 0 HG12 VAL A 18 5.260 -1.988 5.474 1.00 51.14 H new ATOM 0 HG13 VAL A 18 5.993 -2.969 6.764 1.00 51.14 H new ATOM 0 HG21 VAL A 18 6.894 -5.263 4.907 1.00 14.31 H new ATOM 0 HG22 VAL A 18 6.077 -5.523 6.467 1.00 14.31 H new ATOM 0 HG23 VAL A 18 5.400 -6.226 4.979 1.00 14.31 H new ATOM 309 N ARG A 19 3.817 -3.273 8.086 1.00 74.40 N ATOM 310 CA ARG A 19 3.990 -3.280 9.534 1.00 60.35 C ATOM 311 C ARG A 19 2.878 -2.490 10.218 1.00 64.20 C ATOM 312 O ARG A 19 3.108 -1.396 10.732 1.00 41.03 O ATOM 313 CB ARG A 19 5.352 -2.694 9.908 1.00 3.32 C ATOM 314 CG ARG A 19 5.678 -1.398 9.183 1.00 14.13 C ATOM 315 CD ARG A 19 6.730 -0.592 9.928 1.00 24.11 C ATOM 316 NE ARG A 19 8.080 -1.089 9.675 1.00 22.14 N ATOM 317 CZ ARG A 19 9.166 -0.599 10.263 1.00 31.25 C ATOM 318 NH1 ARG A 19 9.061 0.395 11.134 1.00 53.30 N ATOM 319 NH2 ARG A 19 10.360 -1.105 9.982 1.00 51.44 N ATOM 0 H ARG A 19 3.602 -2.358 7.691 1.00 74.40 H new ATOM 0 HA ARG A 19 3.941 -4.314 9.876 1.00 60.35 H new ATOM 0 HB2 ARG A 19 5.378 -2.515 10.983 1.00 3.32 H new ATOM 0 HB3 ARG A 19 6.127 -3.428 9.688 1.00 3.32 H new ATOM 0 HG2 ARG A 19 6.034 -1.622 8.178 1.00 14.13 H new ATOM 0 HG3 ARG A 19 4.771 -0.803 9.074 1.00 14.13 H new ATOM 0 HD2 ARG A 19 6.666 0.454 9.627 1.00 24.11 H new ATOM 0 HD3 ARG A 19 6.525 -0.629 10.998 1.00 24.11 H new ATOM 0 HE ARG A 19 8.195 -1.854 9.010 1.00 22.14 H new ATOM 0 HH11 ARG A 19 8.145 0.785 11.354 1.00 53.30 H new ATOM 0 HH12 ARG A 19 9.896 0.769 11.584 1.00 53.30 H new ATOM 0 HH21 ARG A 19 10.445 -1.871 9.314 1.00 51.44 H new ATOM 0 HH22 ARG A 19 11.193 -0.728 10.434 1.00 51.44 H new ATOM 333 N GLU A 20 1.674 -3.053 10.220 1.00 60.13 N ATOM 334 CA GLU A 20 0.527 -2.400 10.840 1.00 42.12 C ATOM 335 C GLU A 20 -0.285 -3.394 11.665 1.00 62.11 C ATOM 336 O GLU A 20 -0.229 -4.602 11.432 1.00 10.44 O ATOM 337 CB GLU A 20 -0.362 -1.760 9.772 1.00 74.02 C ATOM 338 CG GLU A 20 -1.200 -0.604 10.291 1.00 53.54 C ATOM 339 CD GLU A 20 -2.159 -0.064 9.247 1.00 11.33 C ATOM 340 OE1 GLU A 20 -1.826 -0.130 8.045 1.00 3.35 O ATOM 341 OE2 GLU A 20 -3.242 0.425 9.632 1.00 60.40 O ATOM 0 H GLU A 20 1.468 -3.959 9.800 1.00 60.13 H new ATOM 0 HA GLU A 20 0.900 -1.622 11.506 1.00 42.12 H new ATOM 0 HB2 GLU A 20 0.265 -1.405 8.954 1.00 74.02 H new ATOM 0 HB3 GLU A 20 -1.024 -2.521 9.359 1.00 74.02 H new ATOM 0 HG2 GLU A 20 -1.765 -0.933 11.163 1.00 53.54 H new ATOM 0 HG3 GLU A 20 -0.540 0.198 10.623 1.00 53.54 H new ATOM 348 N SER A 21 -1.038 -2.877 12.630 1.00 74.00 N ATOM 349 CA SER A 21 -1.859 -3.719 13.493 1.00 3.41 C ATOM 350 C SER A 21 -3.008 -2.918 14.099 1.00 22.50 C ATOM 351 O SER A 21 -3.011 -2.588 15.285 1.00 23.52 O ATOM 352 CB SER A 21 -1.005 -4.329 14.606 1.00 31.51 C ATOM 353 OG SER A 21 0.289 -4.660 14.133 1.00 22.00 O ATOM 0 H SER A 21 -1.097 -1.879 12.834 1.00 74.00 H new ATOM 0 HA SER A 21 -2.279 -4.521 12.885 1.00 3.41 H new ATOM 0 HB2 SER A 21 -0.924 -3.625 15.434 1.00 31.51 H new ATOM 0 HB3 SER A 21 -1.493 -5.223 14.995 1.00 31.51 H new ATOM 0 HG SER A 21 0.815 -5.047 14.864 1.00 22.00 H new ATOM 359 N PRO A 22 -4.009 -2.598 13.266 1.00 63.34 N ATOM 360 CA PRO A 22 -5.183 -1.833 13.696 1.00 60.43 C ATOM 361 C PRO A 22 -6.085 -2.633 14.629 1.00 14.14 C ATOM 362 O PRO A 22 -5.762 -3.760 15.008 1.00 52.25 O ATOM 363 CB PRO A 22 -5.908 -1.528 12.383 1.00 71.44 C ATOM 364 CG PRO A 22 -5.484 -2.614 11.455 1.00 44.35 C ATOM 365 CD PRO A 22 -4.071 -2.959 11.839 1.00 15.32 C ATOM 0 HA PRO A 22 -4.906 -0.944 14.262 1.00 60.43 H new ATOM 0 HB2 PRO A 22 -6.989 -1.524 12.520 1.00 71.44 H new ATOM 0 HB3 PRO A 22 -5.632 -0.547 11.997 1.00 71.44 H new ATOM 0 HG2 PRO A 22 -6.136 -3.482 11.547 1.00 44.35 H new ATOM 0 HG3 PRO A 22 -5.537 -2.284 10.418 1.00 44.35 H new ATOM 0 HD2 PRO A 22 -3.858 -4.017 11.682 1.00 15.32 H new ATOM 0 HD3 PRO A 22 -3.346 -2.397 11.250 1.00 15.32 H new ATOM 373 N LEU A 23 -7.218 -2.044 14.998 1.00 62.14 N ATOM 374 CA LEU A 23 -8.168 -2.702 15.887 1.00 32.23 C ATOM 375 C LEU A 23 -8.725 -3.970 15.248 1.00 63.23 C ATOM 376 O LEU A 23 -8.778 -5.025 15.881 1.00 51.35 O ATOM 377 CB LEU A 23 -9.313 -1.750 16.238 1.00 44.41 C ATOM 378 CG LEU A 23 -10.222 -2.187 17.387 1.00 72.25 C ATOM 379 CD1 LEU A 23 -10.446 -1.038 18.357 1.00 32.44 C ATOM 380 CD2 LEU A 23 -11.550 -2.701 16.849 1.00 11.43 C ATOM 0 H LEU A 23 -7.500 -1.112 14.695 1.00 62.14 H new ATOM 0 HA LEU A 23 -7.640 -2.979 16.800 1.00 32.23 H new ATOM 0 HB2 LEU A 23 -8.887 -0.778 16.488 1.00 44.41 H new ATOM 0 HB3 LEU A 23 -9.927 -1.610 15.349 1.00 44.41 H new ATOM 0 HG LEU A 23 -9.732 -2.998 17.925 1.00 72.25 H new ATOM 0 HD11 LEU A 23 -11.095 -1.368 19.168 1.00 32.44 H new ATOM 0 HD12 LEU A 23 -9.489 -0.716 18.767 1.00 32.44 H new ATOM 0 HD13 LEU A 23 -10.915 -0.205 17.833 1.00 32.44 H new ATOM 0 HD21 LEU A 23 -12.185 -3.008 17.680 1.00 11.43 H new ATOM 0 HD22 LEU A 23 -12.046 -1.910 16.287 1.00 11.43 H new ATOM 0 HD23 LEU A 23 -11.372 -3.554 16.194 1.00 11.43 H new ATOM 392 N SER A 24 -9.136 -3.860 13.989 1.00 73.24 N ATOM 393 CA SER A 24 -9.690 -4.997 13.263 1.00 32.53 C ATOM 394 C SER A 24 -8.710 -6.166 13.255 1.00 22.44 C ATOM 395 O SER A 24 -9.111 -7.327 13.162 1.00 43.51 O ATOM 396 CB SER A 24 -10.034 -4.596 11.828 1.00 42.53 C ATOM 397 OG SER A 24 -9.133 -3.615 11.343 1.00 2.02 O ATOM 0 H SER A 24 -9.096 -2.995 13.450 1.00 73.24 H new ATOM 0 HA SER A 24 -10.601 -5.312 13.772 1.00 32.53 H new ATOM 0 HB2 SER A 24 -10.001 -5.475 11.184 1.00 42.53 H new ATOM 0 HB3 SER A 24 -11.053 -4.210 11.789 1.00 42.53 H new ATOM 0 HG SER A 24 -9.373 -3.377 10.423 1.00 2.02 H new ATOM 403 N SER A 25 -7.422 -5.851 13.354 1.00 33.41 N ATOM 404 CA SER A 25 -6.383 -6.874 13.354 1.00 21.24 C ATOM 405 C SER A 25 -6.524 -7.791 14.565 1.00 22.45 C ATOM 406 O SER A 25 -6.437 -9.014 14.446 1.00 54.42 O ATOM 407 CB SER A 25 -4.998 -6.224 13.351 1.00 31.11 C ATOM 408 OG SER A 25 -4.007 -7.138 12.915 1.00 3.11 O ATOM 0 H SER A 25 -7.074 -4.896 13.435 1.00 33.41 H new ATOM 0 HA SER A 25 -6.497 -7.473 12.451 1.00 21.24 H new ATOM 0 HB2 SER A 25 -5.004 -5.351 12.699 1.00 31.11 H new ATOM 0 HB3 SER A 25 -4.756 -5.871 14.354 1.00 31.11 H new ATOM 0 HG SER A 25 -3.131 -6.698 12.920 1.00 3.11 H new ATOM 414 N ASP A 26 -6.741 -7.192 15.731 1.00 20.31 N ATOM 415 CA ASP A 26 -6.895 -7.954 16.965 1.00 11.22 C ATOM 416 C ASP A 26 -8.255 -8.643 17.012 1.00 14.33 C ATOM 417 O ASP A 26 -8.412 -9.687 17.645 1.00 43.24 O ATOM 418 CB ASP A 26 -6.731 -7.038 18.179 1.00 52.42 C ATOM 419 CG ASP A 26 -5.368 -6.375 18.224 1.00 33.12 C ATOM 420 OD1 ASP A 26 -4.358 -7.081 18.022 1.00 70.13 O ATOM 421 OD2 ASP A 26 -5.312 -5.151 18.461 1.00 0.44 O ATOM 0 H ASP A 26 -6.814 -6.181 15.848 1.00 20.31 H new ATOM 0 HA ASP A 26 -6.119 -8.719 16.990 1.00 11.22 H new ATOM 0 HB2 ASP A 26 -7.505 -6.270 18.159 1.00 52.42 H new ATOM 0 HB3 ASP A 26 -6.880 -7.617 19.090 1.00 52.42 H new ATOM 426 N ALA A 27 -9.237 -8.050 16.340 1.00 63.10 N ATOM 427 CA ALA A 27 -10.583 -8.607 16.304 1.00 13.05 C ATOM 428 C ALA A 27 -10.569 -10.046 15.800 1.00 51.14 C ATOM 429 O ALA A 27 -11.444 -10.842 16.142 1.00 51.05 O ATOM 430 CB ALA A 27 -11.487 -7.748 15.432 1.00 63.32 C ATOM 0 H ALA A 27 -9.125 -7.184 15.813 1.00 63.10 H new ATOM 0 HA ALA A 27 -10.975 -8.610 17.321 1.00 13.05 H new ATOM 0 HB1 ALA A 27 -12.489 -8.176 15.414 1.00 63.32 H new ATOM 0 HB2 ALA A 27 -11.531 -6.738 15.838 1.00 63.32 H new ATOM 0 HB3 ALA A 27 -11.089 -7.714 14.418 1.00 63.32 H new ATOM 436 N ILE A 28 -9.572 -10.372 14.985 1.00 62.23 N ATOM 437 CA ILE A 28 -9.445 -11.716 14.434 1.00 44.45 C ATOM 438 C ILE A 28 -9.506 -12.769 15.534 1.00 34.31 C ATOM 439 O ILE A 28 -10.128 -13.819 15.369 1.00 65.42 O ATOM 440 CB ILE A 28 -8.127 -11.881 13.653 1.00 75.52 C ATOM 441 CG1 ILE A 28 -8.034 -10.836 12.540 1.00 40.05 C ATOM 442 CG2 ILE A 28 -8.026 -13.286 13.078 1.00 71.25 C ATOM 443 CD1 ILE A 28 -9.151 -10.933 11.525 1.00 54.54 C ATOM 0 H ILE A 28 -8.841 -9.725 14.691 1.00 62.23 H new ATOM 0 HA ILE A 28 -10.283 -11.858 13.752 1.00 44.45 H new ATOM 0 HB ILE A 28 -7.293 -11.729 14.338 1.00 75.52 H new ATOM 0 HG12 ILE A 28 -8.044 -9.841 12.985 1.00 40.05 H new ATOM 0 HG13 ILE A 28 -7.078 -10.947 12.028 1.00 40.05 H new ATOM 0 HG21 ILE A 28 -7.090 -13.388 12.529 1.00 71.25 H new ATOM 0 HG22 ILE A 28 -8.052 -14.014 13.889 1.00 71.25 H new ATOM 0 HG23 ILE A 28 -8.864 -13.464 12.404 1.00 71.25 H new ATOM 0 HD11 ILE A 28 -9.021 -10.162 10.766 1.00 54.54 H new ATOM 0 HD12 ILE A 28 -9.129 -11.915 11.052 1.00 54.54 H new ATOM 0 HD13 ILE A 28 -10.110 -10.792 12.024 1.00 54.54 H new ATOM 455 N PHE A 29 -8.859 -12.481 16.659 1.00 74.25 N ATOM 456 CA PHE A 29 -8.841 -13.404 17.788 1.00 52.41 C ATOM 457 C PHE A 29 -10.081 -13.222 18.658 1.00 31.04 C ATOM 458 O PHE A 29 -10.512 -14.148 19.346 1.00 13.32 O ATOM 459 CB PHE A 29 -7.579 -13.191 18.627 1.00 55.10 C ATOM 460 CG PHE A 29 -7.115 -14.431 19.336 1.00 11.10 C ATOM 461 CD1 PHE A 29 -6.107 -15.215 18.799 1.00 31.43 C ATOM 462 CD2 PHE A 29 -7.687 -14.812 20.539 1.00 31.21 C ATOM 463 CE1 PHE A 29 -5.677 -16.357 19.449 1.00 11.14 C ATOM 464 CE2 PHE A 29 -7.261 -15.952 21.194 1.00 60.32 C ATOM 465 CZ PHE A 29 -6.256 -16.726 20.648 1.00 63.32 C ATOM 0 H PHE A 29 -8.341 -11.616 16.813 1.00 74.25 H new ATOM 0 HA PHE A 29 -8.840 -14.421 17.395 1.00 52.41 H new ATOM 0 HB2 PHE A 29 -6.779 -12.831 17.980 1.00 55.10 H new ATOM 0 HB3 PHE A 29 -7.769 -12.410 19.364 1.00 55.10 H new ATOM 0 HD1 PHE A 29 -5.652 -14.931 17.862 1.00 31.43 H new ATOM 0 HD2 PHE A 29 -8.475 -14.211 20.970 1.00 31.21 H new ATOM 0 HE1 PHE A 29 -4.890 -16.960 19.020 1.00 11.14 H new ATOM 0 HE2 PHE A 29 -7.714 -16.237 22.132 1.00 60.32 H new ATOM 0 HZ PHE A 29 -5.923 -17.618 21.157 1.00 63.32 H new ATOM 475 N LYS A 30 -10.650 -12.022 18.624 1.00 53.10 N ATOM 476 CA LYS A 30 -11.841 -11.716 19.408 1.00 20.41 C ATOM 477 C LYS A 30 -12.945 -12.734 19.140 1.00 71.04 C ATOM 478 O LYS A 30 -13.779 -13.000 20.004 1.00 13.24 O ATOM 479 CB LYS A 30 -12.342 -10.307 19.085 1.00 71.15 C ATOM 480 CG LYS A 30 -13.488 -9.851 19.970 1.00 13.25 C ATOM 481 CD LYS A 30 -12.982 -9.161 21.226 1.00 31.33 C ATOM 482 CE LYS A 30 -12.897 -10.128 22.397 1.00 23.32 C ATOM 483 NZ LYS A 30 -14.182 -10.210 23.144 1.00 15.11 N ATOM 0 H LYS A 30 -10.305 -11.244 18.061 1.00 53.10 H new ATOM 0 HA LYS A 30 -11.573 -11.766 20.463 1.00 20.41 H new ATOM 0 HB2 LYS A 30 -11.515 -9.604 19.186 1.00 71.15 H new ATOM 0 HB3 LYS A 30 -12.663 -10.274 18.044 1.00 71.15 H new ATOM 0 HG2 LYS A 30 -14.130 -9.169 19.413 1.00 13.25 H new ATOM 0 HG3 LYS A 30 -14.099 -10.710 20.247 1.00 13.25 H new ATOM 0 HD2 LYS A 30 -11.999 -8.731 21.035 1.00 31.33 H new ATOM 0 HD3 LYS A 30 -13.646 -8.336 21.482 1.00 31.33 H new ATOM 0 HE2 LYS A 30 -12.626 -11.118 22.031 1.00 23.32 H new ATOM 0 HE3 LYS A 30 -12.104 -9.810 23.073 1.00 23.32 H new ATOM 0 HZ1 LYS A 30 -14.082 -10.879 23.934 1.00 15.11 H new ATOM 0 HZ2 LYS A 30 -14.428 -9.270 23.515 1.00 15.11 H new ATOM 0 HZ3 LYS A 30 -14.934 -10.538 22.505 1.00 15.11 H new ATOM 497 N GLN A 31 -12.942 -13.300 17.937 1.00 32.32 N ATOM 498 CA GLN A 31 -13.944 -14.289 17.557 1.00 63.33 C ATOM 499 C GLN A 31 -13.891 -15.501 18.481 1.00 20.03 C ATOM 500 O GLN A 31 -14.906 -16.153 18.724 1.00 32.42 O ATOM 501 CB GLN A 31 -13.732 -14.729 16.107 1.00 25.42 C ATOM 502 CG GLN A 31 -14.815 -15.662 15.590 1.00 51.55 C ATOM 503 CD GLN A 31 -16.173 -14.992 15.514 1.00 73.32 C ATOM 504 OE1 GLN A 31 -16.918 -14.961 16.494 1.00 73.33 O ATOM 505 NE2 GLN A 31 -16.503 -14.452 14.347 1.00 40.34 N ATOM 0 H GLN A 31 -12.258 -13.091 17.210 1.00 32.32 H new ATOM 0 HA GLN A 31 -14.927 -13.827 17.650 1.00 63.33 H new ATOM 0 HB2 GLN A 31 -13.691 -13.845 15.470 1.00 25.42 H new ATOM 0 HB3 GLN A 31 -12.766 -15.226 16.025 1.00 25.42 H new ATOM 0 HG2 GLN A 31 -14.536 -16.023 14.600 1.00 51.55 H new ATOM 0 HG3 GLN A 31 -14.880 -16.534 16.241 1.00 51.55 H new ATOM 0 HE21 GLN A 31 -15.855 -14.501 13.561 1.00 40.34 H new ATOM 0 HE22 GLN A 31 -17.405 -13.988 14.236 1.00 40.34 H new ATOM 514 N SER A 32 -12.701 -15.797 18.994 1.00 2.30 N ATOM 515 CA SER A 32 -12.515 -16.933 19.889 1.00 41.11 C ATOM 516 C SER A 32 -13.030 -16.612 21.289 1.00 42.23 C ATOM 517 O SER A 32 -13.695 -17.433 21.922 1.00 40.45 O ATOM 518 CB SER A 32 -11.037 -17.321 19.954 1.00 64.53 C ATOM 519 OG SER A 32 -10.648 -18.043 18.798 1.00 61.32 O ATOM 0 H SER A 32 -11.851 -15.266 18.805 1.00 2.30 H new ATOM 0 HA SER A 32 -13.087 -17.773 19.494 1.00 41.11 H new ATOM 0 HB2 SER A 32 -10.426 -16.423 20.049 1.00 64.53 H new ATOM 0 HB3 SER A 32 -10.855 -17.926 20.843 1.00 64.53 H new ATOM 0 HG SER A 32 -9.699 -18.278 18.863 1.00 61.32 H new ATOM 525 N HIS A 33 -12.717 -15.411 21.767 1.00 71.54 N ATOM 526 CA HIS A 33 -13.148 -14.980 23.092 1.00 71.13 C ATOM 527 C HIS A 33 -14.525 -14.325 23.029 1.00 62.42 C ATOM 528 O HIS A 33 -14.959 -13.679 23.983 1.00 72.03 O ATOM 529 CB HIS A 33 -12.133 -14.005 23.689 1.00 54.43 C ATOM 530 CG HIS A 33 -10.904 -14.672 24.224 1.00 33.13 C ATOM 531 ND1 HIS A 33 -9.644 -14.452 23.711 1.00 62.05 N ATOM 532 CD2 HIS A 33 -10.747 -15.558 25.236 1.00 53.40 C ATOM 533 CE1 HIS A 33 -8.765 -15.175 24.382 1.00 42.43 C ATOM 534 NE2 HIS A 33 -9.409 -15.854 25.313 1.00 22.33 N ATOM 0 H HIS A 33 -12.167 -14.720 21.257 1.00 71.54 H new ATOM 0 HA HIS A 33 -13.213 -15.861 23.731 1.00 71.13 H new ATOM 0 HB2 HIS A 33 -11.842 -13.284 22.925 1.00 54.43 H new ATOM 0 HB3 HIS A 33 -12.610 -13.443 24.492 1.00 54.43 H new ATOM 0 HD2 HIS A 33 -11.529 -15.957 25.865 1.00 53.40 H new ATOM 0 HE1 HIS A 33 -7.701 -15.205 24.200 1.00 42.43 H new ATOM 0 HE2 HIS A 33 -8.981 -16.495 25.981 1.00 22.33 H new TER 542 HIS A 33