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+ 169:sc= 0.0353 (180deg=-0.0428) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 34:sc= 0.732 USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= -0.047 (180deg=-0.359) USER MOD Single : A 15 ASN : amide:sc= 0 K(o=0,f=-1) 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= -1.13 K(o=-1.1,f=-2.7!) USER MOD Single : A 25 SER OG : rot 91:sc= -0.38 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 1.589 0.613 -10.162 1.00 33.14 N ATOM 37 CA LYS A 4 1.135 1.807 -10.864 1.00 53.23 C ATOM 38 C LYS A 4 0.207 1.441 -12.018 1.00 25.51 C ATOM 39 O LYS A 4 0.237 0.317 -12.518 1.00 45.22 O ATOM 40 CB LYS A 4 2.333 2.600 -11.390 1.00 43.13 C ATOM 41 CG LYS A 4 3.268 3.087 -10.297 1.00 3.24 C ATOM 42 CD LYS A 4 3.925 4.405 -10.671 1.00 63.21 C ATOM 43 CE LYS A 4 4.280 5.221 -9.437 1.00 34.12 C ATOM 44 NZ LYS A 4 5.087 4.433 -8.465 1.00 21.42 N1+ ATOM 0 HA LYS A 4 0.580 2.424 -10.158 1.00 53.23 H new ATOM 0 HB2 LYS A 4 2.894 1.976 -12.085 1.00 43.13 H new ATOM 0 HB3 LYS A 4 1.970 3.459 -11.955 1.00 43.13 H new ATOM 0 HG2 LYS A 4 2.711 3.208 -9.368 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.036 2.336 -10.113 1.00 3.24 H new ATOM 0 HD2 LYS A 4 4.827 4.211 -11.252 1.00 63.21 H new ATOM 0 HD3 LYS A 4 3.253 4.980 -11.308 1.00 63.21 H new ATOM 0 HE2 LYS A 4 4.837 6.109 -9.736 1.00 34.12 H new ATOM 0 HE3 LYS A 4 3.366 5.566 -8.954 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 5.465 5.067 -7.733 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 4.486 3.710 -8.020 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 5.875 3.970 -8.962 1.00 21.42 H new ATOM 58 N GLY A 5 -0.617 2.398 -12.436 1.00 3.21 N ATOM 59 CA GLY A 5 -1.540 2.157 -13.529 1.00 61.54 C ATOM 60 C GLY A 5 -1.066 2.765 -14.833 1.00 65.43 C ATOM 61 O GLY A 5 0.125 3.018 -15.013 1.00 52.03 O ATOM 0 H GLY A 5 -0.661 3.336 -12.037 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.671 1.083 -13.659 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.516 2.569 -13.273 1.00 61.54 H new ATOM 65 N PHE A 6 -2.001 3.001 -15.748 1.00 62.22 N ATOM 66 CA PHE A 6 -1.673 3.581 -17.045 1.00 61.31 C ATOM 67 C PHE A 6 -1.634 5.104 -16.965 1.00 73.20 C ATOM 68 O PHE A 6 -2.511 5.729 -16.369 1.00 75.54 O ATOM 69 CB PHE A 6 -2.692 3.140 -18.098 1.00 31.24 C ATOM 70 CG PHE A 6 -2.494 3.796 -19.434 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.636 3.244 -20.372 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.167 4.964 -19.754 1.00 21.12 C ATOM 73 CE1 PHE A 6 -1.453 3.846 -21.602 1.00 53.11 C ATOM 74 CE2 PHE A 6 -2.987 5.571 -20.983 1.00 15.33 C ATOM 75 CZ PHE A 6 -2.130 5.010 -21.909 1.00 32.40 C ATOM 0 H PHE A 6 -2.992 2.799 -15.615 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.685 3.224 -17.335 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.631 2.059 -18.220 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.696 3.364 -17.737 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -1.105 2.333 -20.139 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -3.841 5.406 -19.035 1.00 21.12 H new ATOM 0 HE1 PHE A 6 -0.780 3.406 -22.324 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.516 6.483 -21.218 1.00 15.33 H new ATOM 0 HZ PHE A 6 -1.989 5.480 -22.871 1.00 32.40 H new ATOM 85 N GLY A 7 -0.609 5.698 -17.569 1.00 64.33 N ATOM 86 CA GLY A 7 -0.473 7.142 -17.555 1.00 23.01 C ATOM 87 C GLY A 7 0.294 7.640 -16.345 1.00 63.15 C ATOM 88 O GLY A 7 0.324 8.840 -16.071 1.00 11.01 O ATOM 0 H GLY A 7 0.130 5.204 -18.068 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.037 7.465 -18.463 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.463 7.597 -17.566 1.00 23.01 H new ATOM 92 N LYS A 8 0.914 6.717 -15.620 1.00 63.32 N ATOM 93 CA LYS A 8 1.685 7.067 -14.432 1.00 62.34 C ATOM 94 C LYS A 8 3.174 7.146 -14.753 1.00 2.34 C ATOM 95 O LYS A 8 3.665 6.448 -15.640 1.00 55.00 O ATOM 96 CB LYS A 8 1.446 6.041 -13.322 1.00 70.13 C ATOM 97 CG LYS A 8 0.077 6.153 -12.674 1.00 33.03 C ATOM 98 CD LYS A 8 0.092 7.124 -11.506 1.00 71.23 C ATOM 99 CE LYS A 8 -0.225 8.543 -11.956 1.00 4.43 C ATOM 100 NZ LYS A 8 -0.864 9.339 -10.872 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.898 5.720 -15.834 1.00 63.32 H new ATOM 0 HA LYS A 8 1.352 8.047 -14.090 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.563 5.039 -13.734 1.00 70.13 H new ATOM 0 HB3 LYS A 8 2.212 6.162 -12.556 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.651 6.484 -13.414 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.244 5.171 -12.328 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -0.636 6.807 -10.759 1.00 71.23 H new ATOM 0 HD3 LYS A 8 1.071 7.103 -11.027 1.00 71.23 H new ATOM 0 HE2 LYS A 8 0.693 9.036 -12.276 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.887 8.510 -12.821 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -1.064 10.299 -11.218 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -1.753 8.883 -10.584 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -0.222 9.392 -10.056 1.00 40.52 H new ATOM 114 N SER A 9 3.887 8.001 -14.028 1.00 71.51 N ATOM 115 CA SER A 9 5.319 8.174 -14.238 1.00 10.03 C ATOM 116 C SER A 9 6.118 7.282 -13.292 1.00 73.23 C ATOM 117 O SER A 9 6.060 7.440 -12.072 1.00 53.44 O ATOM 118 CB SER A 9 5.714 9.637 -14.031 1.00 64.14 C ATOM 119 OG SER A 9 5.543 10.027 -12.680 1.00 12.22 O ATOM 0 H SER A 9 3.496 8.585 -13.289 1.00 71.51 H new ATOM 0 HA SER A 9 5.548 7.885 -15.264 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.754 9.781 -14.325 1.00 64.14 H new ATOM 0 HB3 SER A 9 5.109 10.275 -14.676 1.00 64.14 H new ATOM 0 HG SER A 9 5.733 9.266 -12.093 1.00 12.22 H new ATOM 125 N CYS A 10 6.865 6.343 -13.864 1.00 12.14 N ATOM 126 CA CYS A 10 7.675 5.423 -13.075 1.00 42.33 C ATOM 127 C CYS A 10 9.110 5.381 -13.593 1.00 22.01 C ATOM 128 O CYS A 10 9.416 5.929 -14.653 1.00 13.30 O ATOM 129 CB CYS A 10 7.068 4.019 -13.106 1.00 33.13 C ATOM 130 SG CYS A 10 7.234 3.173 -14.711 1.00 13.45 S ATOM 0 H CYS A 10 6.926 6.200 -14.872 1.00 12.14 H new ATOM 0 HA CYS A 10 7.689 5.782 -12.046 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.544 3.412 -12.336 1.00 33.13 H new ATOM 0 HB3 CYS A 10 6.011 4.086 -12.850 1.00 33.13 H new ATOM 135 N VAL A 11 9.988 4.727 -12.839 1.00 51.10 N ATOM 136 CA VAL A 11 11.390 4.611 -13.221 1.00 2.34 C ATOM 137 C VAL A 11 11.646 3.318 -13.985 1.00 74.32 C ATOM 138 O VAL A 11 11.211 2.237 -13.588 1.00 54.34 O ATOM 139 CB VAL A 11 12.313 4.660 -11.990 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.771 4.558 -12.412 1.00 1.23 C ATOM 141 CG2 VAL A 11 12.069 5.931 -11.190 1.00 11.40 C ATOM 0 H VAL A 11 9.752 4.269 -11.959 1.00 51.10 H new ATOM 0 HA VAL A 11 11.614 5.460 -13.866 1.00 2.34 H new ATOM 0 HB VAL A 11 12.083 3.807 -11.352 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.409 4.594 -11.529 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.933 3.617 -12.938 1.00 1.23 H new ATOM 0 HG13 VAL A 11 14.018 5.390 -13.072 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.730 5.948 -10.324 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.270 6.800 -11.817 1.00 11.40 H new ATOM 0 HG23 VAL A 11 11.032 5.957 -10.855 1.00 11.40 H new ATOM 151 N PRO A 12 12.370 3.426 -15.108 1.00 12.45 N ATOM 152 CA PRO A 12 12.702 2.275 -15.951 1.00 74.11 C ATOM 153 C PRO A 12 13.701 1.336 -15.283 1.00 14.25 C ATOM 154 O PRO A 12 14.771 1.759 -14.849 1.00 33.30 O ATOM 155 CB PRO A 12 13.322 2.913 -17.197 1.00 41.03 C ATOM 156 CG PRO A 12 13.855 4.222 -16.726 1.00 13.22 C ATOM 157 CD PRO A 12 12.922 4.683 -15.641 1.00 33.30 C ATOM 0 HA PRO A 12 11.827 1.659 -16.161 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.114 2.288 -17.609 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.580 3.048 -17.984 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.872 4.116 -16.347 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.892 4.944 -17.541 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.448 5.249 -14.872 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.139 5.331 -16.033 1.00 33.30 H new ATOM 165 N GLY A 13 13.342 0.057 -15.203 1.00 24.02 N ATOM 166 CA GLY A 13 14.217 -0.922 -14.585 1.00 15.11 C ATOM 167 C GLY A 13 13.685 -1.420 -13.257 1.00 54.33 C ATOM 168 O GLY A 13 14.076 -2.487 -12.782 1.00 21.42 O ATOM 0 H GLY A 13 12.461 -0.318 -15.555 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.346 -1.767 -15.261 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.202 -0.481 -14.435 1.00 15.11 H new ATOM 172 N LYS A 14 12.791 -0.645 -12.651 1.00 21.14 N ATOM 173 CA LYS A 14 12.204 -1.011 -11.368 1.00 72.23 C ATOM 174 C LYS A 14 10.887 -1.755 -11.566 1.00 25.33 C ATOM 175 O LYS A 14 10.420 -1.922 -12.691 1.00 41.32 O ATOM 176 CB LYS A 14 11.974 0.237 -10.514 1.00 51.30 C ATOM 177 CG LYS A 14 13.150 0.586 -9.618 1.00 11.21 C ATOM 178 CD LYS A 14 13.132 2.053 -9.220 1.00 71.14 C ATOM 179 CE LYS A 14 11.893 2.394 -8.407 1.00 53.22 C ATOM 180 NZ LYS A 14 11.764 1.529 -7.201 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.457 0.242 -13.029 1.00 21.14 H new ATOM 0 HA LYS A 14 12.901 -1.672 -10.853 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.764 1.082 -11.170 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.089 0.086 -9.896 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.123 -0.035 -8.723 1.00 11.21 H new ATOM 0 HG3 LYS A 14 14.082 0.360 -10.135 1.00 11.21 H new ATOM 0 HD2 LYS A 14 14.025 2.285 -8.639 1.00 71.14 H new ATOM 0 HD3 LYS A 14 13.164 2.674 -10.115 1.00 71.14 H new ATOM 0 HE2 LYS A 14 11.936 3.439 -8.101 1.00 53.22 H new ATOM 0 HE3 LYS A 14 11.007 2.281 -9.031 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 11.045 1.927 -6.563 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 11.479 0.571 -7.490 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 12.678 1.484 -6.707 1.00 42.43 H new ATOM 194 N ASN A 15 10.292 -2.199 -10.463 1.00 2.13 N ATOM 195 CA ASN A 15 9.027 -2.924 -10.515 1.00 41.14 C ATOM 196 C ASN A 15 7.894 -2.083 -9.937 1.00 31.31 C ATOM 197 O ASN A 15 7.380 -2.375 -8.857 1.00 24.33 O ATOM 198 CB ASN A 15 9.140 -4.244 -9.750 1.00 22.22 C ATOM 199 CG ASN A 15 10.080 -5.225 -10.426 1.00 23.11 C ATOM 200 OD1 ASN A 15 10.306 -5.153 -11.634 1.00 74.41 O ATOM 201 ND2 ASN A 15 10.631 -6.148 -9.646 1.00 43.51 N ATOM 0 H ASN A 15 10.665 -2.069 -9.523 1.00 2.13 H new ATOM 0 HA ASN A 15 8.801 -3.136 -11.560 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.493 -4.045 -8.738 1.00 22.22 H new ATOM 0 HB3 ASN A 15 8.152 -4.695 -9.660 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.271 -6.836 -10.043 1.00 43.51 H new ATOM 0 HD22 ASN A 15 10.414 -6.169 -8.650 1.00 43.51 H new ATOM 208 N GLU A 16 7.509 -1.038 -10.662 1.00 31.14 N ATOM 209 CA GLU A 16 6.436 -0.155 -10.219 1.00 33.22 C ATOM 210 C GLU A 16 5.138 -0.461 -10.961 1.00 2.53 C ATOM 211 O GLU A 16 4.075 -0.580 -10.352 1.00 24.31 O ATOM 212 CB GLU A 16 6.827 1.309 -10.437 1.00 54.43 C ATOM 213 CG GLU A 16 8.133 1.696 -9.762 1.00 35.22 C ATOM 214 CD GLU A 16 7.961 1.991 -8.285 1.00 54.12 C ATOM 215 OE1 GLU A 16 8.021 1.039 -7.478 1.00 61.02 O ATOM 216 OE2 GLU A 16 7.768 3.173 -7.935 1.00 21.10 O1- ATOM 0 H GLU A 16 7.924 -0.782 -11.558 1.00 31.14 H new ATOM 0 HA GLU A 16 6.276 -0.327 -9.155 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.910 1.499 -11.507 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.029 1.950 -10.061 1.00 54.43 H new ATOM 0 HG2 GLU A 16 8.855 0.889 -9.886 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.548 2.573 -10.258 1.00 35.22 H new ATOM 223 N CYS A 17 5.234 -0.586 -12.281 1.00 22.13 N ATOM 224 CA CYS A 17 4.070 -0.878 -13.109 1.00 65.30 C ATOM 225 C CYS A 17 3.380 -2.157 -12.646 1.00 52.41 C ATOM 226 O CYS A 17 4.019 -3.058 -12.100 1.00 25.35 O ATOM 227 CB CYS A 17 4.480 -1.007 -14.576 1.00 73.32 C ATOM 228 SG CYS A 17 4.692 0.586 -15.434 1.00 31.12 S ATOM 0 H CYS A 17 6.107 -0.489 -12.800 1.00 22.13 H new ATOM 0 HA CYS A 17 3.367 -0.051 -13.008 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.415 -1.565 -14.633 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.726 -1.593 -15.102 1.00 73.32 H new ATOM 233 N CYS A 18 2.072 -2.233 -12.869 1.00 1.10 N ATOM 234 CA CYS A 18 1.295 -3.402 -12.476 1.00 24.32 C ATOM 235 C CYS A 18 1.380 -4.494 -13.539 1.00 74.24 C ATOM 236 O CYS A 18 2.174 -4.402 -14.476 1.00 50.02 O ATOM 237 CB CYS A 18 -0.166 -3.014 -12.244 1.00 4.33 C ATOM 238 SG CYS A 18 -0.827 -3.536 -10.628 1.00 62.41 S ATOM 0 H CYS A 18 1.528 -1.498 -13.320 1.00 1.10 H new ATOM 0 HA CYS A 18 1.713 -3.790 -11.547 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.261 -1.932 -12.331 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -0.777 -3.452 -13.033 1.00 4.33 H new ATOM 0 HG CYS A 18 -2.067 -3.161 -10.525 1.00 62.41 H new ATOM 243 N SER A 19 0.556 -5.526 -13.386 1.00 52.22 N ATOM 244 CA SER A 19 0.541 -6.637 -14.330 1.00 35.43 C ATOM 245 C SER A 19 -0.040 -6.203 -15.672 1.00 3.11 C ATOM 246 O SER A 19 -1.080 -5.548 -15.729 1.00 4.44 O ATOM 247 CB SER A 19 -0.273 -7.803 -13.764 1.00 63.32 C ATOM 248 OG SER A 19 -0.656 -8.703 -14.789 1.00 13.21 O ATOM 0 H SER A 19 -0.109 -5.616 -12.618 1.00 52.22 H new ATOM 0 HA SER A 19 1.570 -6.962 -14.487 1.00 35.43 H new ATOM 0 HB2 SER A 19 0.315 -8.331 -13.014 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.161 -7.420 -13.261 1.00 63.32 H new ATOM 0 HG SER A 19 -1.173 -9.439 -14.401 1.00 13.21 H new ATOM 254 N GLY A 20 0.643 -6.570 -16.752 1.00 63.03 N ATOM 255 CA GLY A 20 0.182 -6.209 -18.080 1.00 1.04 C ATOM 256 C GLY A 20 0.818 -4.931 -18.588 1.00 23.32 C ATOM 257 O GLY A 20 0.853 -4.682 -19.793 1.00 54.53 O ATOM 0 H GLY A 20 1.507 -7.111 -16.731 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.405 -7.022 -18.772 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.901 -6.091 -18.065 1.00 1.04 H new ATOM 261 N TYR A 21 1.320 -4.116 -17.666 1.00 2.43 N ATOM 262 CA TYR A 21 1.953 -2.853 -18.026 1.00 63.12 C ATOM 263 C TYR A 21 3.471 -3.002 -18.081 1.00 34.51 C ATOM 264 O TYR A 21 4.021 -4.021 -17.667 1.00 50.42 O ATOM 265 CB TYR A 21 1.573 -1.763 -17.023 1.00 24.11 C ATOM 266 CG TYR A 21 0.088 -1.481 -16.970 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.627 -1.195 -18.127 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.601 -1.501 -15.763 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.983 -0.936 -18.084 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.957 -1.243 -15.711 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.644 -0.962 -16.874 1.00 31.10 C ATOM 272 OH TYR A 21 -3.995 -0.705 -16.825 1.00 64.51 O ATOM 0 H TYR A 21 1.301 -4.308 -16.664 1.00 2.43 H new ATOM 0 HA TYR A 21 1.597 -2.566 -19.016 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.914 -2.059 -16.031 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.100 -0.844 -17.280 1.00 24.11 H new ATOM 0 HD1 TYR A 21 -0.113 -1.175 -19.077 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.067 -1.722 -14.851 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.523 -0.714 -18.993 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.477 -1.261 -14.765 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.306 -0.764 -15.897 1.00 64.51 H new ATOM 282 N ALA A 22 4.140 -1.975 -18.594 1.00 74.33 N ATOM 283 CA ALA A 22 5.595 -1.989 -18.702 1.00 10.41 C ATOM 284 C ALA A 22 6.172 -0.589 -18.513 1.00 43.31 C ATOM 285 O ALA A 22 5.629 0.391 -19.024 1.00 4.42 O ATOM 286 CB ALA A 22 6.019 -2.560 -20.046 1.00 64.02 C ATOM 0 H ALA A 22 3.699 -1.123 -18.941 1.00 74.33 H new ATOM 0 HA ALA A 22 5.988 -2.626 -17.910 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.107 -2.564 -20.113 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.645 -3.579 -20.142 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.609 -1.946 -20.848 1.00 64.02 H new ATOM 292 N CYS A 23 7.274 -0.503 -17.777 1.00 60.50 N ATOM 293 CA CYS A 23 7.925 0.776 -17.520 1.00 72.21 C ATOM 294 C CYS A 23 8.696 1.251 -18.748 1.00 53.41 C ATOM 295 O CYS A 23 9.873 0.939 -18.913 1.00 72.41 O ATOM 296 CB CYS A 23 8.872 0.658 -16.324 1.00 23.42 C ATOM 297 SG CYS A 23 8.216 1.372 -14.782 1.00 21.13 S ATOM 0 H CYS A 23 7.736 -1.305 -17.347 1.00 60.50 H new ATOM 0 HA CYS A 23 7.152 1.510 -17.292 1.00 72.21 H new ATOM 0 HB2 CYS A 23 9.099 -0.395 -16.156 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.812 1.152 -16.569 1.00 23.42 H new ATOM 302 N ASN A 24 8.020 2.008 -19.607 1.00 74.20 N ATOM 303 CA ASN A 24 8.641 2.526 -20.821 1.00 11.20 C ATOM 304 C ASN A 24 9.669 3.604 -20.489 1.00 54.44 C ATOM 305 O ASN A 24 9.312 4.735 -20.164 1.00 54.43 O ATOM 306 CB ASN A 24 7.575 3.093 -21.761 1.00 4.14 C ATOM 307 CG ASN A 24 7.915 2.871 -23.222 1.00 45.30 C ATOM 308 OD1 ASN A 24 8.748 2.027 -23.555 1.00 72.20 O ATOM 309 ND2 ASN A 24 7.269 3.628 -24.101 1.00 52.45 N ATOM 0 H ASN A 24 7.043 2.276 -19.485 1.00 74.20 H new ATOM 0 HA ASN A 24 9.153 1.702 -21.318 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.615 2.628 -21.540 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.462 4.161 -21.575 1.00 4.14 H new ATOM 0 HD21 ASN A 24 7.455 3.523 -25.098 1.00 52.45 H new ATOM 0 HD22 ASN A 24 6.587 4.315 -23.779 1.00 52.45 H new ATOM 316 N SER A 25 10.945 3.242 -20.574 1.00 22.34 N ATOM 317 CA SER A 25 12.025 4.177 -20.281 1.00 71.40 C ATOM 318 C SER A 25 11.973 5.379 -21.219 1.00 32.32 C ATOM 319 O SER A 25 12.530 6.436 -20.922 1.00 53.43 O ATOM 320 CB SER A 25 13.379 3.478 -20.402 1.00 53.44 C ATOM 321 OG SER A 25 13.282 2.110 -20.045 1.00 75.14 O ATOM 0 H SER A 25 11.256 2.309 -20.843 1.00 22.34 H new ATOM 0 HA SER A 25 11.898 4.532 -19.258 1.00 71.40 H new ATOM 0 HB2 SER A 25 13.746 3.565 -21.425 1.00 53.44 H new ATOM 0 HB3 SER A 25 14.106 3.974 -19.759 1.00 53.44 H new ATOM 0 HG SER A 25 13.084 1.577 -20.843 1.00 75.14 H new ATOM 327 N ARG A 26 11.302 5.208 -22.353 1.00 42.44 N ATOM 328 CA ARG A 26 11.179 6.277 -23.336 1.00 31.44 C ATOM 329 C ARG A 26 10.674 7.561 -22.683 1.00 13.21 C ATOM 330 O ARG A 26 11.339 8.596 -22.730 1.00 72.04 O ATOM 331 CB ARG A 26 10.231 5.857 -24.462 1.00 33.04 C ATOM 332 CG ARG A 26 10.738 4.679 -25.277 1.00 25.03 C ATOM 333 CD ARG A 26 11.814 5.106 -26.264 1.00 65.03 C ATOM 334 NE ARG A 26 11.245 5.693 -27.474 1.00 61.15 N ATOM 335 CZ ARG A 26 11.958 5.978 -28.557 1.00 53.50 C ATOM 336 NH1 ARG A 26 13.260 5.731 -28.582 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 11.368 6.512 -29.619 1.00 53.32 N ATOM 0 H ARG A 26 10.835 4.339 -22.614 1.00 42.44 H new ATOM 0 HA ARG A 26 12.167 6.467 -23.755 1.00 31.44 H new ATOM 0 HB2 ARG A 26 9.262 5.601 -24.033 1.00 33.04 H new ATOM 0 HB3 ARG A 26 10.071 6.706 -25.127 1.00 33.04 H new ATOM 0 HG2 ARG A 26 11.138 3.917 -24.608 1.00 25.03 H new ATOM 0 HG3 ARG A 26 9.907 4.224 -25.817 1.00 25.03 H new ATOM 0 HD2 ARG A 26 12.477 5.829 -25.788 1.00 65.03 H new ATOM 0 HD3 ARG A 26 12.423 4.243 -26.532 1.00 65.03 H new ATOM 0 HE ARG A 26 10.245 5.895 -27.488 1.00 61.15 H new ATOM 0 HH11 ARG A 26 13.717 5.321 -27.768 1.00 22.15 H new ATOM 0 HH12 ARG A 26 13.805 5.951 -29.416 1.00 22.15 H new ATOM 0 HH21 ARG A 26 10.366 6.704 -29.603 1.00 53.32 H new ATOM 0 HH22 ARG A 26 11.916 6.731 -30.451 1.00 53.32 H new ATOM 351 N ASP A 27 9.494 7.485 -22.078 1.00 25.21 N ATOM 352 CA ASP A 27 8.900 8.640 -21.415 1.00 72.01 C ATOM 353 C ASP A 27 8.825 8.423 -19.907 1.00 23.25 C ATOM 354 O ASP A 27 8.154 9.169 -19.194 1.00 32.34 O ATOM 355 CB ASP A 27 7.502 8.912 -21.975 1.00 50.12 C ATOM 356 CG ASP A 27 7.198 10.393 -22.076 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.942 11.104 -22.784 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.216 10.842 -21.449 1.00 22.53 O ATOM 0 H ASP A 27 8.930 6.636 -22.033 1.00 25.21 H new ATOM 0 HA ASP A 27 9.535 9.505 -21.607 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.414 8.458 -22.962 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.759 8.434 -21.337 1.00 50.12 H new ATOM 363 N LYS A 28 9.517 7.395 -19.428 1.00 42.14 N ATOM 364 CA LYS A 28 9.530 7.078 -18.005 1.00 52.15 C ATOM 365 C LYS A 28 8.110 6.984 -17.455 1.00 40.13 C ATOM 366 O LYS A 28 7.746 7.702 -16.525 1.00 34.23 O ATOM 367 CB LYS A 28 10.318 8.137 -17.232 1.00 72.24 C ATOM 368 CG LYS A 28 11.820 7.916 -17.255 1.00 75.25 C ATOM 369 CD LYS A 28 12.578 9.232 -17.235 1.00 51.14 C ATOM 370 CE LYS A 28 14.021 9.038 -16.795 1.00 0.20 C ATOM 371 NZ LYS A 28 14.135 8.892 -15.318 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.076 6.767 -20.005 1.00 42.14 H new ATOM 0 HA LYS A 28 10.015 6.110 -17.879 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.097 9.119 -17.651 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.977 8.148 -16.197 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.113 7.313 -16.395 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.092 7.352 -18.147 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.557 9.680 -18.228 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.081 9.929 -16.560 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.433 8.153 -17.280 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.618 9.889 -17.123 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.134 8.762 -15.058 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 13.765 9.747 -14.855 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 13.586 8.065 -15.007 1.00 44.45 H new ATOM 385 N TRP A 29 7.314 6.093 -18.036 1.00 40.04 N ATOM 386 CA TRP A 29 5.934 5.904 -17.603 1.00 31.55 C ATOM 387 C TRP A 29 5.487 4.463 -17.821 1.00 40.33 C ATOM 388 O TRP A 29 6.289 3.603 -18.188 1.00 14.02 O ATOM 389 CB TRP A 29 5.006 6.859 -18.356 1.00 25.22 C ATOM 390 CG TRP A 29 4.794 6.473 -19.789 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.751 6.091 -20.686 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.546 6.433 -20.490 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.172 5.817 -21.901 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.821 6.018 -21.807 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.223 6.705 -20.132 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.822 5.871 -22.765 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.232 6.559 -21.084 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.535 6.145 -22.388 1.00 52.44 C ATOM 0 H TRP A 29 7.600 5.490 -18.808 1.00 40.04 H new ATOM 0 HA TRP A 29 5.881 6.123 -16.537 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.041 6.892 -17.849 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.422 7.866 -18.316 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.807 6.016 -20.471 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.669 5.513 -22.738 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.979 7.024 -19.129 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.054 5.552 -23.770 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.206 6.768 -20.818 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.738 6.040 -23.109 1.00 52.44 H new ATOM 409 N CYS A 30 4.203 4.205 -17.594 1.00 72.23 N ATOM 410 CA CYS A 30 3.650 2.867 -17.765 1.00 23.41 C ATOM 411 C CYS A 30 2.807 2.787 -19.035 1.00 52.25 C ATOM 412 O CYS A 30 2.220 3.778 -19.468 1.00 22.34 O ATOM 413 CB CYS A 30 2.801 2.484 -16.551 1.00 43.01 C ATOM 414 SG CYS A 30 3.754 2.279 -15.012 1.00 23.52 S ATOM 0 H CYS A 30 3.526 4.905 -17.291 1.00 72.23 H new ATOM 0 HA CYS A 30 4.480 2.166 -17.855 1.00 23.41 H new ATOM 0 HB2 CYS A 30 2.041 3.250 -16.396 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.276 1.554 -16.767 1.00 43.01 H new ATOM 419 N LYS A 31 2.752 1.598 -19.626 1.00 1.32 N ATOM 420 CA LYS A 31 1.981 1.385 -20.845 1.00 43.32 C ATOM 421 C LYS A 31 1.589 -0.082 -20.992 1.00 52.55 C ATOM 422 O LYS A 31 2.291 -0.973 -20.513 1.00 42.30 O ATOM 423 CB LYS A 31 2.785 1.834 -22.068 1.00 45.32 C ATOM 424 CG LYS A 31 4.169 1.213 -22.145 1.00 1.54 C ATOM 425 CD LYS A 31 4.734 1.288 -23.554 1.00 50.43 C ATOM 426 CE LYS A 31 5.649 0.109 -23.850 1.00 11.43 C ATOM 427 NZ LYS A 31 6.368 0.276 -25.143 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.232 0.767 -19.280 1.00 1.32 H new ATOM 0 HA LYS A 31 1.071 1.981 -20.777 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.230 1.579 -22.971 1.00 45.32 H new ATOM 0 HB3 LYS A 31 2.883 2.919 -22.050 1.00 45.32 H new ATOM 0 HG2 LYS A 31 4.839 1.727 -21.455 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.120 0.172 -21.826 1.00 1.54 H new ATOM 0 HD2 LYS A 31 3.916 1.306 -24.275 1.00 50.43 H new ATOM 0 HD3 LYS A 31 5.287 2.219 -23.677 1.00 50.43 H new ATOM 0 HE2 LYS A 31 6.374 0.000 -23.043 1.00 11.43 H new ATOM 0 HE3 LYS A 31 5.062 -0.809 -23.877 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 6.981 -0.548 -25.308 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 5.677 0.355 -25.917 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 6.949 1.138 -25.109 1.00 64.43 H new ATOM 441 N VAL A 32 0.465 -0.326 -21.658 1.00 33.44 N ATOM 442 CA VAL A 32 -0.018 -1.685 -21.870 1.00 33.42 C ATOM 443 C VAL A 32 0.935 -2.476 -22.759 1.00 4.24 C ATOM 444 O VAL A 32 1.120 -2.150 -23.932 1.00 3.11 O ATOM 445 CB VAL A 32 -1.421 -1.690 -22.508 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.980 -3.103 -22.558 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.356 -0.764 -21.745 1.00 2.35 C ATOM 0 H VAL A 32 -0.128 0.400 -22.060 1.00 33.44 H new ATOM 0 HA VAL A 32 -0.071 -2.157 -20.889 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.338 -1.322 -23.531 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.971 -3.086 -23.012 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -1.320 -3.735 -23.152 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -2.051 -3.502 -21.546 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.342 -0.780 -22.209 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.436 -1.099 -20.711 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.961 0.251 -21.767 1.00 2.35 H new ATOM 457 N LEU A 33 1.539 -3.514 -22.193 1.00 44.22 N ATOM 458 CA LEU A 33 2.474 -4.353 -22.934 1.00 42.51 C ATOM 459 C LEU A 33 1.846 -4.854 -24.231 1.00 75.04 C ATOM 460 O LEU A 33 0.635 -5.062 -24.308 1.00 31.41 O ATOM 461 CB LEU A 33 2.915 -5.541 -22.076 1.00 4.12 C ATOM 462 CG LEU A 33 3.967 -5.243 -21.008 1.00 75.23 C ATOM 463 CD1 LEU A 33 3.812 -6.190 -19.828 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.367 -5.343 -21.595 1.00 13.31 C ATOM 0 H LEU A 33 1.398 -3.795 -21.223 1.00 44.22 H new ATOM 0 HA LEU A 33 3.346 -3.749 -23.183 1.00 42.51 H new ATOM 0 HB2 LEU A 33 2.035 -5.955 -21.585 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.306 -6.315 -22.736 1.00 4.12 H new ATOM 0 HG LEU A 33 3.817 -4.224 -20.652 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.569 -5.963 -19.078 1.00 43.54 H new ATOM 0 HD12 LEU A 33 2.821 -6.068 -19.392 1.00 43.54 H new ATOM 0 HD13 LEU A 33 3.935 -7.218 -20.168 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.103 -5.128 -20.820 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.529 -6.350 -21.980 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.474 -4.623 -22.407 1.00 13.31 H new