USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 216 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -132:sc= 0 (180deg=-1.36) USER MOD Single : A 15 ASN : amide:sc= 0.122 K(o=0.12,f=-2.5!) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.88 K(o=-1.9,f=-3.4!) USER MOD Single : A 25 SER OG : rot 180:sc= -0.142 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 145:sc= -0.17 (180deg=-1.24) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 1.610 0.610 -10.092 1.00 33.14 N ATOM 37 CA LYS A 4 1.116 1.803 -10.772 1.00 53.23 C ATOM 38 C LYS A 4 0.209 1.427 -11.939 1.00 25.51 C ATOM 39 O LYS A 4 0.227 0.291 -12.411 1.00 45.22 O ATOM 40 CB LYS A 4 2.289 2.649 -11.275 1.00 43.13 C ATOM 41 CG LYS A 4 3.264 3.048 -10.181 1.00 3.24 C ATOM 42 CD LYS A 4 2.880 4.376 -9.550 1.00 63.21 C ATOM 43 CE LYS A 4 1.956 4.180 -8.358 1.00 34.12 C ATOM 44 NZ LYS A 4 1.989 5.346 -7.433 1.00 21.42 N1+ ATOM 0 HA LYS A 4 0.535 2.386 -10.057 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.826 2.091 -12.043 1.00 43.13 H new ATOM 0 HB3 LYS A 4 1.899 3.550 -11.749 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.289 2.274 -9.414 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.269 3.118 -10.596 1.00 3.24 H new ATOM 0 HD2 LYS A 4 3.780 4.902 -9.232 1.00 63.21 H new ATOM 0 HD3 LYS A 4 2.389 5.005 -10.293 1.00 63.21 H new ATOM 0 HE2 LYS A 4 0.936 4.025 -8.711 1.00 34.12 H new ATOM 0 HE3 LYS A 4 2.247 3.279 -7.817 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 1.346 5.173 -6.634 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 2.957 5.479 -7.076 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 1.687 6.201 -7.942 1.00 21.42 H new ATOM 58 N GLY A 5 -0.582 2.390 -12.402 1.00 3.21 N ATOM 59 CA GLY A 5 -1.485 2.141 -13.511 1.00 61.54 C ATOM 60 C GLY A 5 -0.965 2.704 -14.818 1.00 65.43 C ATOM 61 O GLY A 5 0.226 2.991 -14.950 1.00 52.03 O ATOM 0 H GLY A 5 -0.614 3.339 -12.029 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.638 1.067 -13.617 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.457 2.582 -13.290 1.00 61.54 H new ATOM 65 N PHE A 6 -1.858 2.861 -15.790 1.00 62.22 N ATOM 66 CA PHE A 6 -1.483 3.391 -17.095 1.00 61.31 C ATOM 67 C PHE A 6 -1.517 4.917 -17.093 1.00 73.20 C ATOM 68 O PHE A 6 -2.469 5.526 -16.606 1.00 75.54 O ATOM 69 CB PHE A 6 -2.420 2.851 -18.177 1.00 31.24 C ATOM 70 CG PHE A 6 -2.207 3.480 -19.524 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.188 3.041 -20.355 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.025 4.510 -19.960 1.00 21.12 C ATOM 73 CE1 PHE A 6 -0.989 3.620 -21.595 1.00 53.11 C ATOM 74 CE2 PHE A 6 -2.831 5.092 -21.198 1.00 15.33 C ATOM 75 CZ PHE A 6 -1.813 4.646 -22.017 1.00 32.40 C ATOM 0 H PHE A 6 -2.847 2.628 -15.698 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.465 3.068 -17.311 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.280 1.773 -18.262 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.452 3.015 -17.867 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -0.543 2.238 -20.031 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.824 4.862 -19.324 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.191 3.271 -22.233 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.475 5.895 -21.525 1.00 15.33 H new ATOM 0 HZ PHE A 6 -1.661 5.098 -22.986 1.00 32.40 H new ATOM 85 N GLY A 7 -0.471 5.527 -17.641 1.00 64.33 N ATOM 86 CA GLY A 7 -0.399 6.976 -17.692 1.00 23.01 C ATOM 87 C GLY A 7 0.306 7.564 -16.486 1.00 63.15 C ATOM 88 O GLY A 7 0.275 8.776 -16.269 1.00 11.01 O ATOM 0 H GLY A 7 0.328 5.044 -18.051 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.125 7.279 -18.599 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.407 7.385 -17.755 1.00 23.01 H new ATOM 92 N LYS A 8 0.943 6.705 -15.698 1.00 63.32 N ATOM 93 CA LYS A 8 1.660 7.145 -14.506 1.00 62.34 C ATOM 94 C LYS A 8 3.157 7.250 -14.780 1.00 2.34 C ATOM 95 O LYS A 8 3.675 6.620 -15.703 1.00 55.00 O ATOM 96 CB LYS A 8 1.409 6.177 -13.349 1.00 70.13 C ATOM 97 CG LYS A 8 -0.058 6.046 -12.973 1.00 33.03 C ATOM 98 CD LYS A 8 -0.548 7.262 -12.206 1.00 71.23 C ATOM 99 CE LYS A 8 -1.218 8.270 -13.126 1.00 4.43 C ATOM 100 NZ LYS A 8 -2.667 7.979 -13.307 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.978 5.699 -15.863 1.00 63.32 H new ATOM 0 HA LYS A 8 1.288 8.132 -14.232 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.796 5.194 -13.618 1.00 70.13 H new ATOM 0 HB3 LYS A 8 1.970 6.513 -12.477 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.656 5.919 -13.876 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.201 5.151 -12.367 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -1.252 6.948 -11.435 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.292 7.735 -11.697 1.00 71.23 H new ATOM 0 HE2 LYS A 8 -1.098 9.272 -12.715 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.722 8.261 -14.097 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -3.087 8.689 -13.941 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -2.782 7.033 -13.723 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -3.146 8.012 -12.384 1.00 40.52 H new ATOM 114 N SER A 9 3.848 8.047 -13.971 1.00 71.51 N ATOM 115 CA SER A 9 5.285 8.235 -14.127 1.00 10.03 C ATOM 116 C SER A 9 6.059 7.308 -13.193 1.00 73.23 C ATOM 117 O SER A 9 5.941 7.399 -11.971 1.00 53.44 O ATOM 118 CB SER A 9 5.663 9.690 -13.847 1.00 64.14 C ATOM 119 OG SER A 9 5.352 10.520 -14.953 1.00 12.22 O ATOM 0 H SER A 9 3.435 8.573 -13.201 1.00 71.51 H new ATOM 0 HA SER A 9 5.549 7.989 -15.156 1.00 10.03 H new ATOM 0 HB2 SER A 9 5.132 10.043 -12.963 1.00 64.14 H new ATOM 0 HB3 SER A 9 6.728 9.756 -13.627 1.00 64.14 H new ATOM 0 HG SER A 9 5.602 11.445 -14.748 1.00 12.22 H new ATOM 125 N CYS A 10 6.851 6.417 -13.779 1.00 12.14 N ATOM 126 CA CYS A 10 7.645 5.472 -13.003 1.00 42.33 C ATOM 127 C CYS A 10 9.081 5.417 -13.517 1.00 22.01 C ATOM 128 O CYS A 10 9.399 5.981 -14.564 1.00 13.30 O ATOM 129 CB CYS A 10 7.017 4.078 -13.060 1.00 33.13 C ATOM 130 SG CYS A 10 7.188 3.251 -14.674 1.00 13.45 S ATOM 0 H CYS A 10 6.960 6.329 -14.789 1.00 12.14 H new ATOM 0 HA CYS A 10 7.661 5.813 -11.968 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.475 3.453 -12.293 1.00 33.13 H new ATOM 0 HB3 CYS A 10 5.958 4.158 -12.815 1.00 33.13 H new ATOM 135 N VAL A 11 9.944 4.731 -12.774 1.00 51.10 N ATOM 136 CA VAL A 11 11.345 4.600 -13.154 1.00 2.34 C ATOM 137 C VAL A 11 11.578 3.329 -13.963 1.00 74.32 C ATOM 138 O VAL A 11 11.118 2.243 -13.606 1.00 54.34 O ATOM 139 CB VAL A 11 12.263 4.585 -11.917 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.721 4.465 -12.336 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.042 5.832 -11.075 1.00 11.40 C ATOM 0 H VAL A 11 9.697 4.257 -11.905 1.00 51.10 H new ATOM 0 HA VAL A 11 11.590 5.467 -13.767 1.00 2.34 H new ATOM 0 HB VAL A 11 12.012 3.716 -11.309 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.355 4.456 -11.449 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.864 3.540 -12.894 1.00 1.23 H new ATOM 0 HG13 VAL A 11 13.990 5.313 -12.965 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.699 5.805 -10.205 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.265 6.717 -11.670 1.00 11.40 H new ATOM 0 HG23 VAL A 11 11.004 5.869 -10.745 1.00 11.40 H new ATOM 151 N PRO A 12 12.312 3.462 -15.077 1.00 12.45 N ATOM 152 CA PRO A 12 12.624 2.335 -15.959 1.00 74.11 C ATOM 153 C PRO A 12 13.598 1.351 -15.320 1.00 14.25 C ATOM 154 O PRO A 12 14.679 1.734 -14.875 1.00 33.30 O ATOM 155 CB PRO A 12 13.263 3.004 -17.179 1.00 41.03 C ATOM 156 CG PRO A 12 13.821 4.284 -16.659 1.00 13.22 C ATOM 157 CD PRO A 12 12.892 4.726 -15.563 1.00 33.30 C ATOM 0 HA PRO A 12 11.738 1.745 -16.195 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.044 2.378 -17.610 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.528 3.182 -17.964 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.833 4.143 -16.279 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.878 5.034 -17.448 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.426 5.254 -14.772 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.124 5.403 -15.936 1.00 33.30 H new ATOM 165 N GLY A 13 13.208 0.080 -15.278 1.00 24.02 N ATOM 166 CA GLY A 13 14.059 -0.938 -14.692 1.00 15.11 C ATOM 167 C GLY A 13 13.513 -1.465 -13.381 1.00 54.33 C ATOM 168 O GLY A 13 13.893 -2.546 -12.930 1.00 21.42 O ATOM 0 H GLY A 13 12.318 -0.262 -15.640 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.169 -1.764 -15.395 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.054 -0.525 -14.528 1.00 15.11 H new ATOM 172 N LYS A 14 12.618 -0.700 -12.763 1.00 21.14 N ATOM 173 CA LYS A 14 12.016 -1.095 -11.495 1.00 72.23 C ATOM 174 C LYS A 14 10.655 -1.747 -11.717 1.00 25.33 C ATOM 175 O LYS A 14 10.040 -1.576 -12.769 1.00 41.32 O ATOM 176 CB LYS A 14 11.869 0.120 -10.577 1.00 51.30 C ATOM 177 CG LYS A 14 13.120 0.431 -9.774 1.00 11.21 C ATOM 178 CD LYS A 14 13.240 1.917 -9.484 1.00 71.14 C ATOM 179 CE LYS A 14 12.062 2.422 -8.663 1.00 53.22 C ATOM 180 NZ LYS A 14 12.236 3.844 -8.259 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.294 0.198 -13.121 1.00 21.14 H new ATOM 0 HA LYS A 14 12.674 -1.824 -11.021 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.608 0.990 -11.179 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.040 -0.052 -9.890 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.099 -0.123 -8.836 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.999 0.094 -10.323 1.00 11.21 H new ATOM 0 HD2 LYS A 14 14.169 2.110 -8.947 1.00 71.14 H new ATOM 0 HD3 LYS A 14 13.294 2.469 -10.422 1.00 71.14 H new ATOM 0 HE2 LYS A 14 11.145 2.319 -9.243 1.00 53.22 H new ATOM 0 HE3 LYS A 14 11.948 1.803 -7.773 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 12.033 3.944 -7.244 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 13.215 4.141 -8.447 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 11.582 4.442 -8.804 1.00 42.43 H new ATOM 194 N ASN A 15 10.190 -2.492 -10.720 1.00 2.13 N ATOM 195 CA ASN A 15 8.900 -3.167 -10.807 1.00 41.14 C ATOM 196 C ASN A 15 7.809 -2.345 -10.126 1.00 31.31 C ATOM 197 O ASN A 15 7.318 -2.713 -9.059 1.00 24.33 O ATOM 198 CB ASN A 15 8.984 -4.554 -10.168 1.00 22.22 C ATOM 199 CG ASN A 15 9.582 -4.515 -8.775 1.00 23.11 C ATOM 200 OD1 ASN A 15 10.771 -4.243 -8.606 1.00 74.41 O ATOM 201 ND2 ASN A 15 8.760 -4.786 -7.769 1.00 43.51 N ATOM 0 H ASN A 15 10.687 -2.644 -9.842 1.00 2.13 H new ATOM 0 HA ASN A 15 8.644 -3.275 -11.861 1.00 41.14 H new ATOM 0 HB2 ASN A 15 7.986 -4.989 -10.120 1.00 22.22 H new ATOM 0 HB3 ASN A 15 9.586 -5.206 -10.801 1.00 22.22 H new ATOM 0 HD21 ASN A 15 9.107 -4.774 -6.810 1.00 43.51 H new ATOM 0 HD22 ASN A 15 7.782 -5.006 -7.955 1.00 43.51 H new ATOM 208 N GLU A 16 7.437 -1.233 -10.750 1.00 31.14 N ATOM 209 CA GLU A 16 6.404 -0.361 -10.205 1.00 33.22 C ATOM 210 C GLU A 16 5.079 -0.563 -10.934 1.00 2.53 C ATOM 211 O GLU A 16 4.030 -0.717 -10.308 1.00 24.31 O ATOM 212 CB GLU A 16 6.836 1.103 -10.306 1.00 54.43 C ATOM 213 CG GLU A 16 8.204 1.378 -9.701 1.00 35.22 C ATOM 214 CD GLU A 16 8.190 1.338 -8.186 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.667 2.293 -7.573 1.00 21.10 O1- ATOM 216 OE2 GLU A 16 8.701 0.353 -7.613 1.00 61.02 O ATOM 0 H GLU A 16 7.835 -0.914 -11.633 1.00 31.14 H new ATOM 0 HA GLU A 16 6.264 -0.620 -9.156 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.846 1.398 -11.355 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.095 1.727 -9.806 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.917 0.642 -10.074 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.554 2.356 -10.032 1.00 35.22 H new ATOM 223 N CYS A 17 5.135 -0.559 -12.262 1.00 22.13 N ATOM 224 CA CYS A 17 3.941 -0.741 -13.079 1.00 65.30 C ATOM 225 C CYS A 17 3.175 -1.990 -12.652 1.00 52.41 C ATOM 226 O CYS A 17 3.764 -2.962 -12.178 1.00 25.35 O ATOM 227 CB CYS A 17 4.320 -0.842 -14.558 1.00 73.32 C ATOM 228 SG CYS A 17 4.675 0.762 -15.346 1.00 31.12 S ATOM 0 H CYS A 17 5.995 -0.432 -12.795 1.00 22.13 H new ATOM 0 HA CYS A 17 3.296 0.126 -12.935 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.196 -1.484 -14.655 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.507 -1.328 -15.098 1.00 73.32 H new ATOM 233 N CYS A 18 1.858 -1.957 -12.824 1.00 1.10 N ATOM 234 CA CYS A 18 1.010 -3.084 -12.457 1.00 24.32 C ATOM 235 C CYS A 18 1.191 -4.242 -13.435 1.00 74.24 C ATOM 236 O CYS A 18 1.942 -4.137 -14.405 1.00 50.02 O ATOM 237 CB CYS A 18 -0.458 -2.655 -12.424 1.00 4.33 C ATOM 238 SG CYS A 18 -1.065 -2.210 -10.766 1.00 62.41 S ATOM 0 H CYS A 18 1.355 -1.161 -13.216 1.00 1.10 H new ATOM 0 HA CYS A 18 1.306 -3.421 -11.463 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.591 -1.802 -13.089 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -1.071 -3.465 -12.818 1.00 4.33 H new ATOM 0 HG CYS A 18 -2.315 -1.859 -10.841 1.00 62.41 H new ATOM 243 N SER A 19 0.496 -5.344 -13.173 1.00 52.22 N ATOM 244 CA SER A 19 0.583 -6.523 -14.028 1.00 35.43 C ATOM 245 C SER A 19 0.040 -6.225 -15.423 1.00 3.11 C ATOM 246 O SER A 19 -1.039 -5.652 -15.572 1.00 4.44 O ATOM 247 CB SER A 19 -0.190 -7.688 -13.406 1.00 63.32 C ATOM 248 OG SER A 19 0.430 -8.927 -13.701 1.00 13.21 O ATOM 0 H SER A 19 -0.133 -5.446 -12.377 1.00 52.22 H new ATOM 0 HA SER A 19 1.634 -6.799 -14.118 1.00 35.43 H new ATOM 0 HB2 SER A 19 -0.247 -7.555 -12.326 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.213 -7.691 -13.782 1.00 63.32 H new ATOM 0 HG SER A 19 -0.082 -9.655 -13.291 1.00 13.21 H new ATOM 254 N GLY A 20 0.799 -6.615 -16.442 1.00 63.03 N ATOM 255 CA GLY A 20 0.379 -6.382 -17.812 1.00 1.04 C ATOM 256 C GLY A 20 0.970 -5.111 -18.390 1.00 23.32 C ATOM 257 O GLY A 20 1.024 -4.942 -19.608 1.00 54.53 O ATOM 0 H GLY A 20 1.697 -7.088 -16.344 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.675 -7.230 -18.429 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.709 -6.324 -17.851 1.00 1.04 H new ATOM 261 N TYR A 21 1.414 -4.215 -17.515 1.00 2.43 N ATOM 262 CA TYR A 21 2.000 -2.951 -17.945 1.00 63.12 C ATOM 263 C TYR A 21 3.522 -3.043 -17.988 1.00 34.51 C ATOM 264 O TYR A 21 4.111 -3.993 -17.475 1.00 50.42 O ATOM 265 CB TYR A 21 1.571 -1.821 -17.008 1.00 24.11 C ATOM 266 CG TYR A 21 0.082 -1.558 -17.017 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.551 -1.075 -18.156 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.692 -1.794 -15.887 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.911 -0.833 -18.169 1.00 33.31 C ATOM 270 CE2 TYR A 21 -2.053 -1.556 -15.891 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.658 -1.076 -17.035 1.00 31.10 C ATOM 272 OH TYR A 21 -4.013 -0.836 -17.043 1.00 64.51 O ATOM 0 H TYR A 21 1.379 -4.341 -16.503 1.00 2.43 H new ATOM 0 HA TYR A 21 1.639 -2.736 -18.951 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.882 -2.065 -15.992 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.094 -0.908 -17.291 1.00 24.11 H new ATOM 0 HD1 TYR A 21 0.030 -0.886 -19.046 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.222 -2.170 -14.990 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.387 -0.456 -19.062 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.640 -1.744 -15.004 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.390 -1.060 -16.167 1.00 64.51 H new ATOM 282 N ALA A 22 4.151 -2.046 -18.601 1.00 74.33 N ATOM 283 CA ALA A 22 5.604 -2.012 -18.708 1.00 10.41 C ATOM 284 C ALA A 22 6.136 -0.595 -18.513 1.00 43.31 C ATOM 285 O ALA A 22 5.512 0.377 -18.941 1.00 4.42 O ATOM 286 CB ALA A 22 6.048 -2.563 -20.055 1.00 64.02 C ATOM 0 H ALA A 22 3.677 -1.251 -19.031 1.00 74.33 H new ATOM 0 HA ALA A 22 6.016 -2.639 -17.918 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.136 -2.531 -20.120 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.708 -3.594 -20.156 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.619 -1.959 -20.855 1.00 64.02 H new ATOM 292 N CYS A 23 7.290 -0.486 -17.863 1.00 60.50 N ATOM 293 CA CYS A 23 7.905 0.811 -17.610 1.00 72.21 C ATOM 294 C CYS A 23 8.679 1.295 -18.834 1.00 53.41 C ATOM 295 O CYS A 23 9.843 0.942 -19.023 1.00 72.41 O ATOM 296 CB CYS A 23 8.839 0.729 -16.401 1.00 23.42 C ATOM 297 SG CYS A 23 8.173 1.504 -14.893 1.00 21.13 S ATOM 0 H CYS A 23 7.818 -1.281 -17.502 1.00 60.50 H new ATOM 0 HA CYS A 23 7.111 1.527 -17.399 1.00 72.21 H new ATOM 0 HB2 CYS A 23 9.055 -0.319 -16.193 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.786 1.206 -16.654 1.00 23.42 H new ATOM 302 N ASN A 24 8.024 2.104 -19.659 1.00 74.20 N ATOM 303 CA ASN A 24 8.650 2.636 -20.865 1.00 11.20 C ATOM 304 C ASN A 24 9.684 3.702 -20.515 1.00 54.44 C ATOM 305 O ASN A 24 9.335 4.842 -20.203 1.00 54.43 O ATOM 306 CB ASN A 24 7.591 3.222 -21.799 1.00 4.14 C ATOM 307 CG ASN A 24 7.952 3.052 -23.262 1.00 45.30 C ATOM 308 OD1 ASN A 24 9.011 2.520 -23.593 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.070 3.507 -24.145 1.00 52.45 N ATOM 0 H ASN A 24 7.060 2.406 -19.515 1.00 74.20 H new ATOM 0 HA ASN A 24 9.157 1.816 -21.373 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.633 2.739 -21.606 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.464 4.282 -21.580 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.258 3.422 -25.144 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.205 3.941 -23.824 1.00 52.45 H new ATOM 316 N SER A 25 10.958 3.326 -20.569 1.00 22.34 N ATOM 317 CA SER A 25 12.042 4.250 -20.256 1.00 71.40 C ATOM 318 C SER A 25 12.013 5.456 -21.188 1.00 32.32 C ATOM 319 O SER A 25 12.564 6.512 -20.871 1.00 53.43 O ATOM 320 CB SER A 25 13.392 3.538 -20.364 1.00 53.44 C ATOM 321 OG SER A 25 14.413 4.283 -19.722 1.00 75.14 O ATOM 0 H SER A 25 11.265 2.388 -20.827 1.00 22.34 H new ATOM 0 HA SER A 25 11.905 4.601 -19.233 1.00 71.40 H new ATOM 0 HB2 SER A 25 13.322 2.548 -19.914 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.648 3.393 -21.414 1.00 53.44 H new ATOM 0 HG SER A 25 15.266 3.807 -19.803 1.00 75.14 H new ATOM 327 N ARG A 26 11.369 5.293 -22.338 1.00 42.44 N ATOM 328 CA ARG A 26 11.270 6.368 -23.318 1.00 31.44 C ATOM 329 C ARG A 26 10.751 7.648 -22.670 1.00 13.21 C ATOM 330 O ARG A 26 11.416 8.684 -22.697 1.00 72.04 O ATOM 331 CB ARG A 26 10.349 5.956 -24.468 1.00 33.04 C ATOM 332 CG ARG A 26 10.224 7.010 -25.556 1.00 25.03 C ATOM 333 CD ARG A 26 11.428 6.998 -26.484 1.00 65.03 C ATOM 334 NE ARG A 26 12.512 7.841 -25.986 1.00 61.15 N ATOM 335 CZ ARG A 26 12.520 9.165 -26.090 1.00 53.50 C ATOM 336 NH1 ARG A 26 11.509 9.794 -26.671 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 13.543 9.863 -25.611 1.00 53.32 N ATOM 0 H ARG A 26 10.908 4.426 -22.615 1.00 42.44 H new ATOM 0 HA ARG A 26 12.268 6.559 -23.712 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.724 5.033 -24.910 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.358 5.739 -24.069 1.00 33.04 H new ATOM 0 HG2 ARG A 26 9.317 6.833 -26.133 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.124 7.995 -25.100 1.00 25.03 H new ATOM 0 HD2 ARG A 26 11.787 5.975 -26.598 1.00 65.03 H new ATOM 0 HD3 ARG A 26 11.126 7.342 -27.473 1.00 65.03 H new ATOM 0 HE ARG A 26 13.306 7.388 -25.534 1.00 61.15 H new ATOM 0 HH11 ARG A 26 10.721 9.261 -27.040 1.00 22.15 H new ATOM 0 HH12 ARG A 26 11.518 10.811 -26.749 1.00 22.15 H new ATOM 0 HH21 ARG A 26 14.323 9.382 -25.163 1.00 53.32 H new ATOM 0 HH22 ARG A 26 13.549 10.880 -25.691 1.00 53.32 H new ATOM 351 N ASP A 27 9.559 7.569 -22.088 1.00 25.21 N ATOM 352 CA ASP A 27 8.951 8.721 -21.433 1.00 72.01 C ATOM 353 C ASP A 27 8.859 8.502 -19.926 1.00 23.25 C ATOM 354 O ASP A 27 8.176 9.245 -19.220 1.00 32.34 O ATOM 355 CB ASP A 27 7.559 8.985 -22.007 1.00 50.12 C ATOM 356 CG ASP A 27 7.197 10.458 -21.997 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.588 11.171 -22.944 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.524 10.896 -21.042 1.00 22.53 O ATOM 0 H ASP A 27 8.995 6.720 -22.057 1.00 25.21 H new ATOM 0 HA ASP A 27 9.583 9.589 -21.619 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.514 8.610 -23.029 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.820 8.429 -21.430 1.00 50.12 H new ATOM 363 N LYS A 28 9.550 7.477 -19.438 1.00 42.14 N ATOM 364 CA LYS A 28 9.547 7.159 -18.015 1.00 52.15 C ATOM 365 C LYS A 28 8.122 7.058 -17.483 1.00 40.13 C ATOM 366 O LYS A 28 7.743 7.775 -16.556 1.00 34.23 O ATOM 367 CB LYS A 28 10.321 8.222 -17.233 1.00 72.24 C ATOM 368 CG LYS A 28 11.824 8.007 -17.237 1.00 75.25 C ATOM 369 CD LYS A 28 12.577 9.324 -17.148 1.00 51.14 C ATOM 370 CE LYS A 28 14.007 9.184 -17.648 1.00 0.20 C ATOM 371 NZ LYS A 28 14.697 10.501 -17.732 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.120 6.852 -20.008 1.00 42.14 H new ATOM 0 HA LYS A 28 10.034 6.193 -17.883 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.102 9.203 -17.655 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.967 8.232 -16.202 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.103 7.370 -16.398 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.115 7.482 -18.147 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.058 10.081 -17.735 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.584 9.671 -16.115 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.562 8.525 -16.980 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.004 8.713 -18.631 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.668 10.363 -18.077 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.182 11.122 -18.389 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.723 10.940 -16.790 1.00 44.45 H new ATOM 385 N TRP A 29 7.336 6.165 -18.073 1.00 40.04 N ATOM 386 CA TRP A 29 5.953 5.970 -17.657 1.00 31.55 C ATOM 387 C TRP A 29 5.528 4.517 -17.841 1.00 40.33 C ATOM 388 O TRP A 29 6.356 3.648 -18.112 1.00 14.02 O ATOM 389 CB TRP A 29 5.024 6.890 -18.451 1.00 25.22 C ATOM 390 CG TRP A 29 4.835 6.458 -19.874 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.811 6.082 -20.753 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.594 6.360 -20.582 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.251 5.756 -21.965 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.893 5.917 -21.885 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.262 6.601 -20.241 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.906 5.713 -22.846 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.283 6.399 -21.195 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.609 5.957 -22.485 1.00 52.44 C ATOM 0 H TRP A 29 7.634 5.564 -18.842 1.00 40.04 H new ATOM 0 HA TRP A 29 5.881 6.219 -16.598 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.053 6.927 -17.958 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.428 7.902 -18.437 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.867 6.046 -20.529 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.763 5.445 -22.790 1.00 12.54 H new ATOM 0 HE3 TRP A 29 2.001 6.939 -19.249 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.155 5.374 -23.841 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.249 6.585 -20.943 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.821 5.806 -23.208 1.00 52.44 H new ATOM 409 N CYS A 30 4.233 4.260 -17.692 1.00 72.23 N ATOM 410 CA CYS A 30 3.698 2.912 -17.842 1.00 23.41 C ATOM 411 C CYS A 30 2.904 2.783 -19.140 1.00 52.25 C ATOM 412 O CYS A 30 2.354 3.762 -19.644 1.00 22.34 O ATOM 413 CB CYS A 30 2.808 2.559 -16.650 1.00 43.01 C ATOM 414 SG CYS A 30 3.689 2.491 -15.058 1.00 23.52 S ATOM 0 H CYS A 30 3.534 4.968 -17.467 1.00 72.23 H new ATOM 0 HA CYS A 30 4.537 2.217 -17.879 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.007 3.294 -16.578 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.338 1.593 -16.835 1.00 43.01 H new ATOM 419 N LYS A 31 2.850 1.567 -19.674 1.00 1.32 N ATOM 420 CA LYS A 31 2.123 1.308 -20.912 1.00 43.32 C ATOM 421 C LYS A 31 1.705 -0.156 -21.000 1.00 52.55 C ATOM 422 O LYS A 31 2.272 -1.016 -20.325 1.00 42.30 O ATOM 423 CB LYS A 31 2.986 1.677 -22.121 1.00 45.32 C ATOM 424 CG LYS A 31 4.400 1.128 -22.050 1.00 1.54 C ATOM 425 CD LYS A 31 5.103 1.221 -23.393 1.00 50.43 C ATOM 426 CE LYS A 31 4.820 0.001 -24.257 1.00 11.43 C ATOM 427 NZ LYS A 31 3.597 0.179 -25.086 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.300 0.746 -19.269 1.00 1.32 H new ATOM 0 HA LYS A 31 1.225 1.925 -20.913 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.506 1.305 -23.026 1.00 45.32 H new ATOM 0 HB3 LYS A 31 3.031 2.763 -22.207 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.968 1.681 -21.302 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.371 0.088 -21.725 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.776 2.121 -23.914 1.00 50.43 H new ATOM 0 HD3 LYS A 31 6.178 1.316 -23.236 1.00 50.43 H new ATOM 0 HE2 LYS A 31 5.674 -0.190 -24.907 1.00 11.43 H new ATOM 0 HE3 LYS A 31 4.702 -0.876 -23.620 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 3.728 -0.292 -26.004 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 2.781 -0.240 -24.595 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 3.426 1.193 -25.239 1.00 64.43 H new ATOM 441 N VAL A 32 0.712 -0.434 -21.839 1.00 33.44 N ATOM 442 CA VAL A 32 0.220 -1.795 -22.017 1.00 33.42 C ATOM 443 C VAL A 32 1.237 -2.653 -22.762 1.00 4.24 C ATOM 444 O VAL A 32 1.570 -2.379 -23.915 1.00 3.11 O ATOM 445 CB VAL A 32 -1.113 -1.813 -22.787 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.621 -3.239 -22.942 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.146 -0.945 -22.085 1.00 2.35 C ATOM 0 H VAL A 32 0.233 0.265 -22.406 1.00 33.44 H new ATOM 0 HA VAL A 32 0.061 -2.208 -21.021 1.00 33.42 H new ATOM 0 HB VAL A 32 -0.943 -1.402 -23.782 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.564 -3.232 -23.489 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -0.887 -3.829 -23.492 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.776 -3.679 -21.957 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.082 -0.970 -22.643 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.315 -1.324 -21.077 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.783 0.081 -22.031 1.00 2.35 H new ATOM 457 N LEU A 33 1.726 -3.693 -22.096 1.00 44.22 N ATOM 458 CA LEU A 33 2.706 -4.594 -22.694 1.00 42.51 C ATOM 459 C LEU A 33 2.222 -5.100 -24.050 1.00 75.04 C ATOM 460 O LEU A 33 1.023 -5.278 -24.266 1.00 31.41 O ATOM 461 CB LEU A 33 2.977 -5.776 -21.763 1.00 4.12 C ATOM 462 CG LEU A 33 3.932 -5.509 -20.599 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.724 -6.531 -19.492 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.375 -5.527 -21.080 1.00 13.31 C ATOM 0 H LEU A 33 1.460 -3.934 -21.141 1.00 44.22 H new ATOM 0 HA LEU A 33 3.632 -4.038 -22.843 1.00 42.51 H new ATOM 0 HB2 LEU A 33 2.025 -6.117 -21.355 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.381 -6.596 -22.357 1.00 4.12 H new ATOM 0 HG LEU A 33 3.716 -4.520 -20.196 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.412 -6.325 -18.672 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.698 -6.470 -19.128 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.912 -7.532 -19.881 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.041 -5.335 -20.239 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.603 -6.503 -21.509 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.516 -4.756 -21.837 1.00 13.31 H new