USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 204 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.964 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.76! C(o=-2.8!,f=-6.3!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 60 N SER A 5 -1.360 -5.574 -4.101 1.00 35.01 N ATOM 61 CA SER A 5 0.078 -5.813 -4.067 1.00 10.21 C ATOM 62 C SER A 5 0.735 -5.012 -2.948 1.00 54.55 C ATOM 63 O SER A 5 0.056 -4.404 -2.121 1.00 52.24 O ATOM 64 CB SER A 5 0.710 -5.446 -5.411 1.00 21.54 C ATOM 65 OG SER A 5 1.378 -6.558 -5.980 1.00 14.25 O ATOM 0 HA SER A 5 0.240 -6.874 -3.875 1.00 10.21 H new ATOM 0 HB2 SER A 5 -0.062 -5.092 -6.095 1.00 21.54 H new ATOM 0 HB3 SER A 5 1.415 -4.626 -5.273 1.00 21.54 H new ATOM 0 HG SER A 5 1.772 -6.299 -6.839 1.00 14.25 H new ATOM 70 N LYS A 6 2.064 -5.014 -2.928 1.00 4.23 N ATOM 71 CA LYS A 6 2.817 -4.287 -1.913 1.00 55.12 C ATOM 72 C LYS A 6 3.589 -3.127 -2.534 1.00 31.11 C ATOM 73 O LYS A 6 3.375 -2.780 -3.695 1.00 53.52 O ATOM 74 CB LYS A 6 3.784 -5.230 -1.193 1.00 75.24 C ATOM 75 CG LYS A 6 4.919 -5.724 -2.072 1.00 61.10 C ATOM 76 CD LYS A 6 5.333 -7.139 -1.704 1.00 11.54 C ATOM 77 CE LYS A 6 6.246 -7.744 -2.760 1.00 14.23 C ATOM 78 NZ LYS A 6 7.587 -8.080 -2.206 1.00 11.22 N ATOM 0 H LYS A 6 2.642 -5.512 -3.605 1.00 4.23 H new ATOM 0 HA LYS A 6 2.108 -3.883 -1.191 1.00 55.12 H new ATOM 0 HB2 LYS A 6 4.203 -4.716 -0.328 1.00 75.24 H new ATOM 0 HB3 LYS A 6 3.228 -6.088 -0.816 1.00 75.24 H new ATOM 0 HG2 LYS A 6 4.611 -5.694 -3.117 1.00 61.10 H new ATOM 0 HG3 LYS A 6 5.775 -5.056 -1.973 1.00 61.10 H new ATOM 0 HD2 LYS A 6 5.844 -7.131 -0.741 1.00 11.54 H new ATOM 0 HD3 LYS A 6 4.445 -7.761 -1.589 1.00 11.54 H new ATOM 0 HE2 LYS A 6 5.785 -8.644 -3.166 1.00 14.23 H new ATOM 0 HE3 LYS A 6 6.360 -7.043 -3.587 1.00 14.23 H new ATOM 0 HZ1 LYS A 6 8.180 -8.490 -2.956 1.00 11.22 H new ATOM 0 HZ2 LYS A 6 8.038 -7.217 -1.841 1.00 11.22 H new ATOM 0 HZ3 LYS A 6 7.481 -8.768 -1.434 1.00 11.22 H new ATOM 88 N GLU A 7 4.487 -2.535 -1.754 1.00 32.24 N ATOM 89 CA GLU A 7 5.290 -1.415 -2.229 1.00 2.33 C ATOM 90 C GLU A 7 4.411 -0.209 -2.545 1.00 24.13 C ATOM 91 O GLU A 7 3.194 -0.250 -2.362 1.00 52.42 O ATOM 92 CB GLU A 7 6.085 -1.821 -3.473 1.00 1.41 C ATOM 93 CG GLU A 7 7.573 -1.995 -3.214 1.00 63.23 C ATOM 94 CD GLU A 7 7.879 -3.221 -2.377 1.00 54.20 C ATOM 95 OE1 GLU A 7 7.499 -3.238 -1.187 1.00 22.54 O ATOM 96 OE2 GLU A 7 8.500 -4.164 -2.911 1.00 3.32 O ATOM 0 H GLU A 7 4.677 -2.812 -0.791 1.00 32.24 H new ATOM 0 HA GLU A 7 5.985 -1.137 -1.436 1.00 2.33 H new ATOM 0 HB2 GLU A 7 5.681 -2.755 -3.863 1.00 1.41 H new ATOM 0 HB3 GLU A 7 5.945 -1.065 -4.246 1.00 1.41 H new ATOM 0 HG2 GLU A 7 8.098 -2.070 -4.167 1.00 63.23 H new ATOM 0 HG3 GLU A 7 7.956 -1.109 -2.708 1.00 63.23 H new ATOM 101 N TYR A 8 5.034 0.862 -3.022 1.00 11.11 N ATOM 102 CA TYR A 8 4.309 2.081 -3.361 1.00 3.33 C ATOM 103 C TYR A 8 3.150 1.780 -4.305 1.00 41.03 C ATOM 104 O TYR A 8 3.342 1.213 -5.380 1.00 63.10 O ATOM 105 CB TYR A 8 5.254 3.099 -4.003 1.00 25.34 C ATOM 106 CG TYR A 8 5.875 2.616 -5.295 1.00 2.42 C ATOM 107 CD1 TYR A 8 7.000 1.800 -5.285 1.00 3.01 C ATOM 108 CD2 TYR A 8 5.338 2.977 -6.525 1.00 0.34 C ATOM 109 CE1 TYR A 8 7.572 1.359 -6.462 1.00 23.45 C ATOM 110 CE2 TYR A 8 5.902 2.538 -7.707 1.00 4.22 C ATOM 111 CZ TYR A 8 7.019 1.730 -7.671 1.00 70.20 C ATOM 112 OH TYR A 8 7.585 1.290 -8.846 1.00 74.40 O ATOM 0 H TYR A 8 6.040 0.911 -3.183 1.00 11.11 H new ATOM 0 HA TYR A 8 3.904 2.501 -2.440 1.00 3.33 H new ATOM 0 HB2 TYR A 8 4.705 4.021 -4.195 1.00 25.34 H new ATOM 0 HB3 TYR A 8 6.048 3.342 -3.296 1.00 25.34 H new ATOM 0 HD1 TYR A 8 7.434 1.506 -4.341 1.00 3.01 H new ATOM 0 HD2 TYR A 8 4.465 3.612 -6.557 1.00 0.34 H new ATOM 0 HE1 TYR A 8 8.447 0.727 -6.437 1.00 23.45 H new ATOM 0 HE2 TYR A 8 5.471 2.826 -8.654 1.00 4.22 H new ATOM 0 HH TYR A 8 7.075 1.640 -9.606 1.00 74.40 H new ATOM 121 N GLU A 9 1.945 2.164 -3.893 1.00 24.10 N ATOM 122 CA GLU A 9 0.754 1.935 -4.701 1.00 22.51 C ATOM 123 C GLU A 9 -0.418 2.768 -4.192 1.00 52.25 C ATOM 124 O GLU A 9 -0.769 3.793 -4.778 1.00 54.24 O ATOM 125 CB GLU A 9 0.381 0.452 -4.692 1.00 32.43 C ATOM 126 CG GLU A 9 -0.933 0.149 -5.394 1.00 54.30 C ATOM 127 CD GLU A 9 -0.839 -1.053 -6.315 1.00 51.24 C ATOM 128 OE1 GLU A 9 0.021 -1.924 -6.066 1.00 44.42 O ATOM 129 OE2 GLU A 9 -1.624 -1.121 -7.283 1.00 72.21 O ATOM 0 H GLU A 9 1.769 2.634 -3.005 1.00 24.10 H new ATOM 0 HA GLU A 9 0.977 2.240 -5.723 1.00 22.51 H new ATOM 0 HB2 GLU A 9 1.178 -0.117 -5.170 1.00 32.43 H new ATOM 0 HB3 GLU A 9 0.319 0.108 -3.660 1.00 32.43 H new ATOM 0 HG2 GLU A 9 -1.707 -0.030 -4.647 1.00 54.30 H new ATOM 0 HG3 GLU A 9 -1.242 1.021 -5.971 1.00 54.30 H new ATOM 134 N THR A 10 -1.021 2.322 -3.094 1.00 71.53 N ATOM 135 CA THR A 10 -2.155 3.024 -2.505 1.00 74.23 C ATOM 136 C THR A 10 -2.713 2.260 -1.309 1.00 51.21 C ATOM 137 O THR A 10 -2.892 1.043 -1.366 1.00 53.43 O ATOM 138 CB THR A 10 -3.281 3.237 -3.534 1.00 0.25 C ATOM 139 OG1 THR A 10 -4.483 3.637 -2.869 1.00 60.32 O ATOM 140 CG2 THR A 10 -3.534 1.966 -4.330 1.00 24.32 C ATOM 0 H THR A 10 -0.743 1.477 -2.595 1.00 71.53 H new ATOM 0 HA THR A 10 -1.788 3.995 -2.174 1.00 74.23 H new ATOM 0 HB THR A 10 -2.970 4.022 -4.223 1.00 0.25 H new ATOM 0 HG1 THR A 10 -5.193 3.772 -3.530 1.00 60.32 H new ATOM 0 HG21 THR A 10 -4.333 2.141 -5.050 1.00 24.32 H new ATOM 0 HG22 THR A 10 -2.625 1.681 -4.859 1.00 24.32 H new ATOM 0 HG23 THR A 10 -3.826 1.164 -3.652 1.00 24.32 H new ATOM 148 N CYS A 11 -2.989 2.983 -0.228 1.00 13.14 N ATOM 149 CA CYS A 11 -3.527 2.373 0.982 1.00 63.51 C ATOM 150 C CYS A 11 -4.726 3.164 1.501 1.00 34.34 C ATOM 151 O CYS A 11 -4.688 3.720 2.598 1.00 45.43 O ATOM 152 CB CYS A 11 -2.448 2.294 2.062 1.00 54.32 C ATOM 153 SG CYS A 11 -1.506 3.838 2.286 1.00 14.22 S ATOM 0 H CYS A 11 -2.849 3.991 -0.166 1.00 13.14 H new ATOM 0 HA CYS A 11 -3.858 1.364 0.735 1.00 63.51 H new ATOM 0 HB2 CYS A 11 -2.916 2.026 3.009 1.00 54.32 H new ATOM 0 HB3 CYS A 11 -1.755 1.491 1.810 1.00 54.32 H new ATOM 157 N VAL A 12 -5.789 3.207 0.705 1.00 25.32 N ATOM 158 CA VAL A 12 -6.999 3.927 1.083 1.00 33.24 C ATOM 159 C VAL A 12 -7.903 3.062 1.955 1.00 32.31 C ATOM 160 O VAL A 12 -7.686 1.857 2.088 1.00 30.41 O ATOM 161 CB VAL A 12 -7.789 4.387 -0.157 1.00 55.22 C ATOM 162 CG1 VAL A 12 -8.613 5.625 0.165 1.00 53.03 C ATOM 163 CG2 VAL A 12 -6.846 4.652 -1.320 1.00 44.21 C ATOM 0 H VAL A 12 -5.837 2.751 -0.206 1.00 25.32 H new ATOM 0 HA VAL A 12 -6.682 4.803 1.649 1.00 33.24 H new ATOM 0 HB VAL A 12 -8.473 3.590 -0.448 1.00 55.22 H new ATOM 0 HG11 VAL A 12 -9.164 5.936 -0.722 1.00 53.03 H new ATOM 0 HG12 VAL A 12 -9.315 5.396 0.967 1.00 53.03 H new ATOM 0 HG13 VAL A 12 -7.951 6.431 0.481 1.00 53.03 H new ATOM 0 HG21 VAL A 12 -7.421 4.976 -2.188 1.00 44.21 H new ATOM 0 HG22 VAL A 12 -6.137 5.432 -1.043 1.00 44.21 H new ATOM 0 HG23 VAL A 12 -6.304 3.738 -1.564 1.00 44.21 H new ATOM 173 N ARG A 13 -8.916 3.685 2.547 1.00 72.13 N ATOM 174 CA ARG A 13 -9.853 2.972 3.408 1.00 61.20 C ATOM 175 C ARG A 13 -10.289 1.658 2.767 1.00 10.41 C ATOM 176 O ARG A 13 -10.085 0.575 3.314 1.00 31.24 O ATOM 177 CB ARG A 13 -11.078 3.843 3.696 1.00 12.44 C ATOM 178 CG ARG A 13 -11.149 4.339 5.131 1.00 34.42 C ATOM 179 CD ARG A 13 -10.066 5.366 5.420 1.00 34.12 C ATOM 180 NE ARG A 13 -9.186 4.942 6.506 1.00 4.12 N ATOM 181 CZ ARG A 13 -9.536 4.965 7.787 1.00 1.21 C ATOM 182 NH1 ARG A 13 -10.742 5.387 8.141 1.00 41.24 N ATOM 183 NH2 ARG A 13 -8.679 4.563 8.717 1.00 53.25 N ATOM 0 H ARG A 13 -9.109 4.681 2.447 1.00 72.13 H new ATOM 0 HA ARG A 13 -9.346 2.748 4.347 1.00 61.20 H new ATOM 0 HB2 ARG A 13 -11.069 4.701 3.024 1.00 12.44 H new ATOM 0 HB3 ARG A 13 -11.980 3.272 3.473 1.00 12.44 H new ATOM 0 HG2 ARG A 13 -12.129 4.780 5.317 1.00 34.42 H new ATOM 0 HG3 ARG A 13 -11.044 3.496 5.814 1.00 34.42 H new ATOM 0 HD2 ARG A 13 -9.476 5.533 4.519 1.00 34.12 H new ATOM 0 HD3 ARG A 13 -10.529 6.318 5.679 1.00 34.12 H new ATOM 0 HE ARG A 13 -8.251 4.610 6.268 1.00 4.12 H new ATOM 0 HH11 ARG A 13 -11.404 5.695 7.429 1.00 41.24 H new ATOM 0 HH12 ARG A 13 -11.008 5.403 9.126 1.00 41.24 H new ATOM 0 HH21 ARG A 13 -7.751 4.236 8.448 1.00 53.25 H new ATOM 0 HH22 ARG A 13 -8.948 4.581 9.701 1.00 53.25 H new ATOM 194 N PRO A 14 -10.905 1.755 1.580 1.00 4.14 N ATOM 195 CA PRO A 14 -11.383 0.585 0.838 1.00 33.34 C ATOM 196 C PRO A 14 -10.239 -0.259 0.286 1.00 64.10 C ATOM 197 O PRO A 14 -10.235 -1.483 0.422 1.00 43.42 O ATOM 198 CB PRO A 14 -12.196 1.196 -0.306 1.00 72.44 C ATOM 199 CG PRO A 14 -11.619 2.557 -0.496 1.00 74.21 C ATOM 200 CD PRO A 14 -11.182 3.015 0.869 1.00 30.33 C ATOM 0 HA PRO A 14 -11.956 -0.092 1.472 1.00 33.34 H new ATOM 0 HB2 PRO A 14 -12.111 0.600 -1.214 1.00 72.44 H new ATOM 0 HB3 PRO A 14 -13.256 1.247 -0.056 1.00 72.44 H new ATOM 0 HG2 PRO A 14 -10.777 2.531 -1.187 1.00 74.21 H new ATOM 0 HG3 PRO A 14 -12.357 3.239 -0.919 1.00 74.21 H new ATOM 0 HD2 PRO A 14 -10.297 3.649 0.816 1.00 30.33 H new ATOM 0 HD3 PRO A 14 -11.960 3.594 1.366 1.00 30.33 H new ATOM 205 N ARG A 15 -9.269 0.403 -0.337 1.00 34.13 N ATOM 206 CA ARG A 15 -8.119 -0.287 -0.910 1.00 41.03 C ATOM 207 C ARG A 15 -6.990 -0.399 0.109 1.00 11.31 C ATOM 208 O ARG A 15 -6.258 0.561 0.350 1.00 5.53 O ATOM 209 CB ARG A 15 -7.625 0.450 -2.156 1.00 64.31 C ATOM 210 CG ARG A 15 -8.026 -0.221 -3.460 1.00 14.22 C ATOM 211 CD ARG A 15 -8.411 0.802 -4.517 1.00 13.01 C ATOM 212 NE ARG A 15 -9.828 0.723 -4.863 1.00 30.42 N ATOM 213 CZ ARG A 15 -10.345 -0.229 -5.633 1.00 44.35 C ATOM 214 NH1 ARG A 15 -9.565 -1.177 -6.133 1.00 50.00 N ATOM 215 NH2 ARG A 15 -11.644 -0.233 -5.903 1.00 45.13 N ATOM 0 H ARG A 15 -9.257 1.416 -0.458 1.00 34.13 H new ATOM 0 HA ARG A 15 -8.432 -1.292 -1.191 1.00 41.03 H new ATOM 0 HB2 ARG A 15 -8.017 1.467 -2.145 1.00 64.31 H new ATOM 0 HB3 ARG A 15 -6.538 0.526 -2.116 1.00 64.31 H new ATOM 0 HG2 ARG A 15 -7.200 -0.831 -3.826 1.00 14.22 H new ATOM 0 HG3 ARG A 15 -8.864 -0.894 -3.281 1.00 14.22 H new ATOM 0 HD2 ARG A 15 -8.182 1.804 -4.153 1.00 13.01 H new ATOM 0 HD3 ARG A 15 -7.810 0.643 -5.412 1.00 13.01 H new ATOM 0 HE ARG A 15 -10.455 1.438 -4.493 1.00 30.42 H new ATOM 0 HH11 ARG A 15 -8.566 -1.177 -5.927 1.00 50.00 H new ATOM 0 HH12 ARG A 15 -9.964 -1.907 -6.724 1.00 50.00 H new ATOM 0 HH21 ARG A 15 -12.247 0.495 -5.520 1.00 45.13 H new ATOM 0 HH22 ARG A 15 -12.040 -0.964 -6.494 1.00 45.13 H new ATOM 226 N LYS A 16 -6.853 -1.579 0.706 1.00 52.43 N ATOM 227 CA LYS A 16 -5.813 -1.819 1.699 1.00 51.43 C ATOM 228 C LYS A 16 -4.860 -2.916 1.235 1.00 21.32 C ATOM 229 O LYS A 16 -5.288 -4.019 0.889 1.00 42.45 O ATOM 230 CB LYS A 16 -6.439 -2.206 3.041 1.00 61.40 C ATOM 231 CG LYS A 16 -6.472 -1.069 4.047 1.00 53.22 C ATOM 232 CD LYS A 16 -5.393 -1.230 5.105 1.00 41.31 C ATOM 233 CE LYS A 16 -4.107 -0.527 4.701 1.00 10.30 C ATOM 234 NZ LYS A 16 -2.922 -1.086 5.409 1.00 54.32 N ATOM 0 H LYS A 16 -7.450 -2.384 0.519 1.00 52.43 H new ATOM 0 HA LYS A 16 -5.245 -0.897 1.823 1.00 51.43 H new ATOM 0 HB2 LYS A 16 -7.456 -2.558 2.870 1.00 61.40 H new ATOM 0 HB3 LYS A 16 -5.880 -3.040 3.466 1.00 61.40 H new ATOM 0 HG2 LYS A 16 -6.336 -0.120 3.529 1.00 53.22 H new ATOM 0 HG3 LYS A 16 -7.450 -1.034 4.526 1.00 53.22 H new ATOM 0 HD2 LYS A 16 -5.748 -0.825 6.053 1.00 41.31 H new ATOM 0 HD3 LYS A 16 -5.195 -2.290 5.266 1.00 41.31 H new ATOM 0 HE2 LYS A 16 -3.965 -0.621 3.624 1.00 10.30 H new ATOM 0 HE3 LYS A 16 -4.191 0.538 4.919 1.00 10.30 H new ATOM 0 HZ1 LYS A 16 -2.066 -0.580 5.106 1.00 54.32 H new ATOM 0 HZ2 LYS A 16 -3.046 -0.973 6.435 1.00 54.32 H new ATOM 0 HZ3 LYS A 16 -2.826 -2.096 5.181 1.00 54.32 H new ATOM 244 N CYS A 17 -3.568 -2.608 1.230 1.00 41.22 N ATOM 245 CA CYS A 17 -2.555 -3.568 0.809 1.00 15.45 C ATOM 246 C CYS A 17 -2.723 -4.895 1.544 1.00 41.21 C ATOM 247 O CYS A 17 -2.777 -4.931 2.773 1.00 13.53 O ATOM 248 CB CYS A 17 -1.154 -3.007 1.063 1.00 44.21 C ATOM 249 SG CYS A 17 -0.586 -1.825 -0.203 1.00 74.12 S ATOM 0 H CYS A 17 -3.197 -1.701 1.513 1.00 41.22 H new ATOM 0 HA CYS A 17 -2.681 -3.746 -0.259 1.00 15.45 H new ATOM 0 HB2 CYS A 17 -1.142 -2.515 2.036 1.00 44.21 H new ATOM 0 HB3 CYS A 17 -0.447 -3.835 1.116 1.00 44.21 H new ATOM 253 N GLN A 18 -2.806 -5.980 0.782 1.00 12.31 N ATOM 254 CA GLN A 18 -2.969 -7.309 1.362 1.00 65.34 C ATOM 255 C GLN A 18 -1.915 -7.568 2.433 1.00 35.44 C ATOM 256 O GLN A 18 -2.228 -7.821 3.597 1.00 31.15 O ATOM 257 CB GLN A 18 -2.879 -8.378 0.271 1.00 42.13 C ATOM 258 CG GLN A 18 -4.133 -9.228 0.147 1.00 54.13 C ATOM 259 CD GLN A 18 -4.056 -10.504 0.963 1.00 42.21 C ATOM 260 OE1 GLN A 18 -4.154 -10.477 2.190 1.00 74.43 O ATOM 261 NE2 GLN A 18 -3.880 -11.631 0.283 1.00 72.12 N ATOM 0 H GLN A 18 -2.763 -5.966 -0.237 1.00 12.31 H new ATOM 0 HA GLN A 18 -3.953 -7.357 1.828 1.00 65.34 H new ATOM 0 HB2 GLN A 18 -2.683 -7.893 -0.685 1.00 42.13 H new ATOM 0 HB3 GLN A 18 -2.029 -9.028 0.480 1.00 42.13 H new ATOM 0 HG2 GLN A 18 -4.996 -8.646 0.471 1.00 54.13 H new ATOM 0 HG3 GLN A 18 -4.294 -9.481 -0.901 1.00 54.13 H new ATOM 0 HE21 GLN A 18 -3.804 -11.607 -0.734 1.00 72.12 H new ATOM 0 HE22 GLN A 18 -3.821 -12.521 0.778 1.00 72.12 H new ATOM 268 N PRO A 19 -0.636 -7.504 2.034 1.00 34.51 N ATOM 269 CA PRO A 19 0.489 -7.730 2.946 1.00 31.05 C ATOM 270 C PRO A 19 0.648 -6.603 3.961 1.00 30.01 C ATOM 271 O PRO A 19 0.013 -5.553 3.863 1.00 65.31 O ATOM 272 CB PRO A 19 1.699 -7.781 2.009 1.00 12.52 C ATOM 273 CG PRO A 19 1.288 -6.988 0.816 1.00 14.40 C ATOM 274 CD PRO A 19 -0.190 -7.208 0.662 1.00 61.45 C ATOM 0 HA PRO A 19 0.356 -8.632 3.543 1.00 31.05 H new ATOM 0 HB2 PRO A 19 2.584 -7.355 2.482 1.00 12.52 H new ATOM 0 HB3 PRO A 19 1.946 -8.807 1.736 1.00 12.52 H new ATOM 0 HG2 PRO A 19 1.513 -5.930 0.954 1.00 14.40 H new ATOM 0 HG3 PRO A 19 1.826 -7.315 -0.074 1.00 14.40 H new ATOM 0 HD2 PRO A 19 -0.688 -6.326 0.259 1.00 61.45 H new ATOM 0 HD3 PRO A 19 -0.405 -8.033 -0.017 1.00 61.45 H new ATOM 279 N PRO A 20 1.515 -6.823 4.960 1.00 2.25 N ATOM 280 CA PRO A 20 1.778 -5.837 6.011 1.00 4.41 C ATOM 281 C PRO A 20 2.536 -4.621 5.489 1.00 53.31 C ATOM 282 O PRO A 20 3.768 -4.596 5.491 1.00 60.32 O ATOM 283 CB PRO A 20 2.636 -6.610 7.016 1.00 73.25 C ATOM 284 CG PRO A 20 3.292 -7.679 6.212 1.00 40.24 C ATOM 285 CD PRO A 20 2.307 -8.052 5.139 1.00 4.25 C ATOM 0 HA PRO A 20 0.856 -5.437 6.434 1.00 4.41 H new ATOM 0 HB2 PRO A 20 3.374 -5.961 7.488 1.00 73.25 H new ATOM 0 HB3 PRO A 20 2.026 -7.033 7.814 1.00 73.25 H new ATOM 0 HG2 PRO A 20 4.226 -7.323 5.778 1.00 40.24 H new ATOM 0 HG3 PRO A 20 3.537 -8.540 6.834 1.00 40.24 H new ATOM 0 HD2 PRO A 20 2.809 -8.344 4.217 1.00 4.25 H new ATOM 0 HD3 PRO A 20 1.682 -8.892 5.442 1.00 4.25 H new ATOM 290 N LEU A 21 1.794 -3.613 5.043 1.00 75.40 N ATOM 291 CA LEU A 21 2.397 -2.393 4.519 1.00 71.33 C ATOM 292 C LEU A 21 2.044 -1.192 5.392 1.00 22.55 C ATOM 293 O LEU A 21 1.316 -1.320 6.377 1.00 52.00 O ATOM 294 CB LEU A 21 1.931 -2.147 3.083 1.00 50.04 C ATOM 295 CG LEU A 21 2.744 -2.836 1.986 1.00 53.12 C ATOM 296 CD1 LEU A 21 4.067 -2.118 1.773 1.00 23.44 C ATOM 297 CD2 LEU A 21 2.979 -4.298 2.335 1.00 74.54 C ATOM 0 H LEU A 21 0.774 -3.617 5.034 1.00 75.40 H new ATOM 0 HA LEU A 21 3.480 -2.520 4.527 1.00 71.33 H new ATOM 0 HB2 LEU A 21 0.894 -2.473 2.998 1.00 50.04 H new ATOM 0 HB3 LEU A 21 1.944 -1.073 2.897 1.00 50.04 H new ATOM 0 HG LEU A 21 2.176 -2.792 1.057 1.00 53.12 H new ATOM 0 HD11 LEU A 21 4.632 -2.622 0.989 1.00 23.44 H new ATOM 0 HD12 LEU A 21 3.877 -1.086 1.478 1.00 23.44 H new ATOM 0 HD13 LEU A 21 4.641 -2.131 2.699 1.00 23.44 H new ATOM 0 HD21 LEU A 21 3.559 -4.772 1.543 1.00 74.54 H new ATOM 0 HD22 LEU A 21 3.526 -4.364 3.275 1.00 74.54 H new ATOM 0 HD23 LEU A 21 2.020 -4.806 2.437 1.00 74.54 H new ATOM 308 N LYS A 22 2.564 -0.027 5.024 1.00 45.04 N ATOM 309 CA LYS A 22 2.302 1.198 5.770 1.00 73.21 C ATOM 310 C LYS A 22 2.166 2.391 4.828 1.00 73.35 C ATOM 311 O LYS A 22 2.629 2.351 3.688 1.00 13.33 O ATOM 312 CB LYS A 22 3.425 1.456 6.777 1.00 34.12 C ATOM 313 CG LYS A 22 2.994 2.295 7.967 1.00 13.43 C ATOM 314 CD LYS A 22 3.883 3.515 8.141 1.00 15.01 C ATOM 315 CE LYS A 22 4.226 3.751 9.604 1.00 21.11 C ATOM 316 NZ LYS A 22 5.514 4.483 9.760 1.00 22.24 N ATOM 0 H LYS A 22 3.170 0.095 4.213 1.00 45.04 H new ATOM 0 HA LYS A 22 1.362 1.072 6.307 1.00 73.21 H new ATOM 0 HB2 LYS A 22 3.806 0.500 7.136 1.00 34.12 H new ATOM 0 HB3 LYS A 22 4.249 1.957 6.269 1.00 34.12 H new ATOM 0 HG2 LYS A 22 1.960 2.613 7.833 1.00 13.43 H new ATOM 0 HG3 LYS A 22 3.026 1.688 8.872 1.00 13.43 H new ATOM 0 HD2 LYS A 22 4.801 3.382 7.568 1.00 15.01 H new ATOM 0 HD3 LYS A 22 3.380 4.394 7.738 1.00 15.01 H new ATOM 0 HE2 LYS A 22 3.426 4.319 10.078 1.00 21.11 H new ATOM 0 HE3 LYS A 22 4.287 2.794 10.122 1.00 21.11 H new ATOM 0 HZ1 LYS A 22 5.713 4.624 10.771 1.00 22.24 H new ATOM 0 HZ2 LYS A 22 6.282 3.929 9.330 1.00 22.24 H new ATOM 0 HZ3 LYS A 22 5.447 5.407 9.288 1.00 22.24 H new ATOM 326 N CYS A 23 1.528 3.451 5.312 1.00 50.23 N ATOM 327 CA CYS A 23 1.331 4.656 4.516 1.00 3.04 C ATOM 328 C CYS A 23 2.342 5.733 4.899 1.00 73.43 C ATOM 329 O CYS A 23 3.186 5.525 5.769 1.00 74.12 O ATOM 330 CB CYS A 23 -0.092 5.187 4.698 1.00 31.41 C ATOM 331 SG CYS A 23 -1.392 3.951 4.380 1.00 62.33 S ATOM 0 H CYS A 23 1.138 3.500 6.253 1.00 50.23 H new ATOM 0 HA CYS A 23 1.483 4.397 3.468 1.00 3.04 H new ATOM 0 HB2 CYS A 23 -0.202 5.561 5.716 1.00 31.41 H new ATOM 0 HB3 CYS A 23 -0.240 6.035 4.030 1.00 31.41 H new ATOM 335 N ASN A 24 2.247 6.886 4.245 1.00 24.34 N ATOM 336 CA ASN A 24 3.152 7.996 4.517 1.00 20.40 C ATOM 337 C ASN A 24 2.381 9.306 4.652 1.00 25.40 C ATOM 338 O ASN A 24 2.218 9.833 5.751 1.00 74.14 O ATOM 339 CB ASN A 24 4.194 8.117 3.403 1.00 71.24 C ATOM 340 CG ASN A 24 3.670 7.630 2.065 1.00 41.14 C ATOM 341 OD1 ASN A 24 3.543 6.428 1.836 1.00 74.35 O ATOM 342 ND2 ASN A 24 3.363 8.566 1.175 1.00 42.32 N ATOM 0 H ASN A 24 1.552 7.076 3.523 1.00 24.34 H new ATOM 0 HA ASN A 24 3.660 7.795 5.460 1.00 20.40 H new ATOM 0 HB2 ASN A 24 4.505 9.158 3.311 1.00 71.24 H new ATOM 0 HB3 ASN A 24 5.080 7.543 3.674 1.00 71.24 H new ATOM 0 HD21 ASN A 24 3.006 8.300 0.258 1.00 42.32 H new ATOM 0 HD22 ASN A 24 3.485 9.551 1.409 1.00 42.32 H new ATOM 348 N LYS A 25 1.907 9.825 3.524 1.00 52.43 N ATOM 349 CA LYS A 25 1.152 11.072 3.515 1.00 64.43 C ATOM 350 C LYS A 25 0.718 11.435 2.097 1.00 73.01 C ATOM 351 O LYS A 25 0.654 12.610 1.739 1.00 13.50 O ATOM 352 CB LYS A 25 1.990 12.206 4.108 1.00 70.31 C ATOM 353 CG LYS A 25 3.412 12.253 3.577 1.00 43.31 C ATOM 354 CD LYS A 25 3.792 13.651 3.119 1.00 63.45 C ATOM 355 CE LYS A 25 4.976 13.625 2.167 1.00 50.11 C ATOM 356 NZ LYS A 25 6.085 14.501 2.636 1.00 21.40 N ATOM 0 H LYS A 25 2.033 9.401 2.605 1.00 52.43 H new ATOM 0 HA LYS A 25 0.260 10.931 4.126 1.00 64.43 H new ATOM 0 HB2 LYS A 25 1.501 13.157 3.897 1.00 70.31 H new ATOM 0 HB3 LYS A 25 2.019 12.096 5.192 1.00 70.31 H new ATOM 0 HG2 LYS A 25 4.102 11.924 4.354 1.00 43.31 H new ATOM 0 HG3 LYS A 25 3.513 11.557 2.745 1.00 43.31 H new ATOM 0 HD2 LYS A 25 2.939 14.118 2.627 1.00 63.45 H new ATOM 0 HD3 LYS A 25 4.035 14.265 3.986 1.00 63.45 H new ATOM 0 HE2 LYS A 25 5.339 12.602 2.067 1.00 50.11 H new ATOM 0 HE3 LYS A 25 4.653 13.947 1.177 1.00 50.11 H new ATOM 0 HZ1 LYS A 25 6.873 14.455 1.959 1.00 21.40 H new ATOM 0 HZ2 LYS A 25 5.746 15.482 2.707 1.00 21.40 H new ATOM 0 HZ3 LYS A 25 6.411 14.179 3.569 1.00 21.40 H new ATOM 366 N ALA A 26 0.419 10.417 1.297 1.00 45.04 N ATOM 367 CA ALA A 26 -0.012 10.629 -0.080 1.00 51.12 C ATOM 368 C ALA A 26 -0.627 9.362 -0.664 1.00 65.02 C ATOM 369 O ALA A 26 -0.589 9.145 -1.875 1.00 0.11 O ATOM 370 CB ALA A 26 1.158 11.093 -0.934 1.00 10.44 C ATOM 0 H ALA A 26 0.467 9.438 1.578 1.00 45.04 H new ATOM 0 HA ALA A 26 -0.777 11.405 -0.080 1.00 51.12 H new ATOM 0 HB1 ALA A 26 0.822 11.247 -1.959 1.00 10.44 H new ATOM 0 HB2 ALA A 26 1.550 12.029 -0.536 1.00 10.44 H new ATOM 0 HB3 ALA A 26 1.942 10.336 -0.919 1.00 10.44 H new ATOM 376 N GLN A 27 -1.192 8.529 0.204 1.00 0.33 N ATOM 377 CA GLN A 27 -1.813 7.283 -0.227 1.00 0.02 C ATOM 378 C GLN A 27 -0.810 6.401 -0.965 1.00 45.42 C ATOM 379 O GLN A 27 -0.968 6.128 -2.156 1.00 13.51 O ATOM 380 CB GLN A 27 -3.014 7.572 -1.128 1.00 25.52 C ATOM 381 CG GLN A 27 -3.939 8.648 -0.582 1.00 21.02 C ATOM 382 CD GLN A 27 -5.166 8.858 -1.447 1.00 71.13 C ATOM 383 OE1 GLN A 27 -5.082 8.847 -2.675 1.00 22.12 O ATOM 384 NE2 GLN A 27 -6.315 9.051 -0.809 1.00 31.44 N ATOM 0 H GLN A 27 -1.232 8.695 1.210 1.00 0.33 H new ATOM 0 HA GLN A 27 -2.153 6.751 0.661 1.00 0.02 H new ATOM 0 HB2 GLN A 27 -2.655 7.877 -2.111 1.00 25.52 H new ATOM 0 HB3 GLN A 27 -3.582 6.653 -1.268 1.00 25.52 H new ATOM 0 HG2 GLN A 27 -4.252 8.375 0.426 1.00 21.02 H new ATOM 0 HG3 GLN A 27 -3.391 9.587 -0.502 1.00 21.02 H new ATOM 0 HE21 GLN A 27 -6.338 9.052 0.211 1.00 31.44 H new ATOM 0 HE22 GLN A 27 -7.174 9.198 -1.339 1.00 31.44 H new ATOM 391 N ILE A 28 0.221 5.961 -0.252 1.00 53.14 N ATOM 392 CA ILE A 28 1.248 5.111 -0.839 1.00 32.15 C ATOM 393 C ILE A 28 1.714 4.048 0.151 1.00 22.32 C ATOM 394 O ILE A 28 2.081 4.358 1.285 1.00 3.11 O ATOM 395 CB ILE A 28 2.465 5.934 -1.301 1.00 72.30 C ATOM 396 CG1 ILE A 28 2.007 7.256 -1.920 1.00 2.03 C ATOM 397 CG2 ILE A 28 3.298 5.138 -2.294 1.00 72.04 C ATOM 398 CD1 ILE A 28 3.147 8.116 -2.419 1.00 24.31 C ATOM 0 H ILE A 28 0.367 6.179 0.734 1.00 53.14 H new ATOM 0 HA ILE A 28 0.798 4.626 -1.705 1.00 32.15 H new ATOM 0 HB ILE A 28 3.086 6.156 -0.433 1.00 72.30 H new ATOM 0 HG12 ILE A 28 1.332 7.045 -2.749 1.00 2.03 H new ATOM 0 HG13 ILE A 28 1.437 7.817 -1.179 1.00 2.03 H new ATOM 0 HG21 ILE A 28 4.154 5.734 -2.611 1.00 72.04 H new ATOM 0 HG22 ILE A 28 3.649 4.221 -1.821 1.00 72.04 H new ATOM 0 HG23 ILE A 28 2.689 4.888 -3.163 1.00 72.04 H new ATOM 0 HD11 ILE A 28 2.749 9.037 -2.845 1.00 24.31 H new ATOM 0 HD12 ILE A 28 3.811 8.358 -1.589 1.00 24.31 H new ATOM 0 HD13 ILE A 28 3.704 7.574 -3.183 1.00 24.31 H new ATOM 409 N CYS A 29 1.699 2.793 -0.286 1.00 44.01 N ATOM 410 CA CYS A 29 2.121 1.682 0.560 1.00 44.35 C ATOM 411 C CYS A 29 3.640 1.642 0.686 1.00 3.34 C ATOM 412 O CYS A 29 4.362 1.869 -0.287 1.00 71.03 O ATOM 413 CB CYS A 29 1.610 0.357 -0.009 1.00 62.13 C ATOM 414 SG CYS A 29 0.148 -0.307 0.851 1.00 40.23 S ATOM 0 H CYS A 29 1.399 2.520 -1.222 1.00 44.01 H new ATOM 0 HA CYS A 29 1.695 1.831 1.552 1.00 44.35 H new ATOM 0 HB2 CYS A 29 1.367 0.496 -1.062 1.00 62.13 H new ATOM 0 HB3 CYS A 29 2.412 -0.380 0.038 1.00 62.13 H new ATOM 418 N VAL A 30 4.122 1.351 1.889 1.00 53.25 N ATOM 419 CA VAL A 30 5.556 1.280 2.144 1.00 21.34 C ATOM 420 C VAL A 30 5.851 0.486 3.412 1.00 64.44 C ATOM 421 O VAL A 30 4.935 0.040 4.104 1.00 41.50 O ATOM 422 CB VAL A 30 6.174 2.685 2.275 1.00 33.33 C ATOM 423 CG1 VAL A 30 6.768 3.132 0.949 1.00 4.12 C ATOM 424 CG2 VAL A 30 5.133 3.679 2.766 1.00 2.40 C ATOM 0 H VAL A 30 3.540 1.160 2.704 1.00 53.25 H new ATOM 0 HA VAL A 30 6.004 0.773 1.289 1.00 21.34 H new ATOM 0 HB VAL A 30 6.978 2.644 3.009 1.00 33.33 H new ATOM 0 HG11 VAL A 30 7.200 4.127 1.061 1.00 4.12 H new ATOM 0 HG12 VAL A 30 7.545 2.431 0.644 1.00 4.12 H new ATOM 0 HG13 VAL A 30 5.986 3.159 0.191 1.00 4.12 H new ATOM 0 HG21 VAL A 30 5.586 4.667 2.853 1.00 2.40 H new ATOM 0 HG22 VAL A 30 4.306 3.720 2.057 1.00 2.40 H new ATOM 0 HG23 VAL A 30 4.760 3.364 3.740 1.00 2.40 H new ATOM 434 N ASP A 31 7.133 0.313 3.710 1.00 2.41 N ATOM 435 CA ASP A 31 7.550 -0.425 4.896 1.00 74.12 C ATOM 436 C ASP A 31 9.071 -0.508 4.979 1.00 64.45 C ATOM 437 O ASP A 31 9.780 -0.345 3.986 1.00 0.21 O ATOM 438 CB ASP A 31 6.949 -1.832 4.884 1.00 12.45 C ATOM 439 CG ASP A 31 5.930 -2.036 5.987 1.00 51.41 C ATOM 440 OD1 ASP A 31 5.319 -1.037 6.422 1.00 34.43 O ATOM 441 OD2 ASP A 31 5.745 -3.194 6.418 1.00 40.32 O ATOM 0 H ASP A 31 7.902 0.674 3.146 1.00 2.41 H new ATOM 0 HA ASP A 31 7.186 0.110 5.773 1.00 74.12 H new ATOM 0 HB2 ASP A 31 6.476 -2.014 3.919 1.00 12.45 H new ATOM 0 HB3 ASP A 31 7.748 -2.566 4.991 1.00 12.45 H new ATOM 445 N PRO A 32 9.585 -0.767 6.190 1.00 75.22 N ATOM 446 CA PRO A 32 11.026 -0.876 6.431 1.00 35.14 C ATOM 447 C PRO A 32 11.626 -2.130 5.802 1.00 41.23 C ATOM 448 O PRO A 32 12.255 -2.940 6.482 1.00 53.31 O ATOM 449 CB PRO A 32 11.127 -0.945 7.958 1.00 0.13 C ATOM 450 CG PRO A 32 9.813 -1.491 8.399 1.00 70.21 C ATOM 451 CD PRO A 32 8.798 -0.973 7.418 1.00 12.20 C ATOM 0 HA PRO A 32 11.576 -0.045 5.990 1.00 35.14 H new ATOM 0 HB2 PRO A 32 11.949 -1.589 8.272 1.00 0.13 H new ATOM 0 HB3 PRO A 32 11.311 0.040 8.388 1.00 0.13 H new ATOM 0 HG2 PRO A 32 9.826 -2.581 8.407 1.00 70.21 H new ATOM 0 HG3 PRO A 32 9.576 -1.167 9.413 1.00 70.21 H new ATOM 0 HD2 PRO A 32 7.989 -1.687 7.262 1.00 12.20 H new ATOM 0 HD3 PRO A 32 8.342 -0.045 7.764 1.00 12.20 H new ATOM 456 N LYS A 33 11.427 -2.283 4.497 1.00 12.53 N ATOM 457 CA LYS A 33 11.949 -3.436 3.773 1.00 55.31 C ATOM 458 C LYS A 33 12.322 -3.059 2.343 1.00 42.24 C ATOM 459 O LYS A 33 13.408 -3.388 1.866 1.00 10.33 O ATOM 460 CB LYS A 33 10.918 -4.567 3.761 1.00 64.24 C ATOM 461 CG LYS A 33 11.291 -5.741 4.648 1.00 72.04 C ATOM 462 CD LYS A 33 10.180 -6.778 4.698 1.00 45.42 C ATOM 463 CE LYS A 33 10.356 -7.836 3.621 1.00 11.23 C ATOM 464 NZ LYS A 33 9.049 -8.351 3.130 1.00 42.01 N ATOM 0 H LYS A 33 10.908 -1.622 3.919 1.00 12.53 H new ATOM 0 HA LYS A 33 12.848 -3.778 4.286 1.00 55.31 H new ATOM 0 HB2 LYS A 33 9.954 -4.172 4.082 1.00 64.24 H new ATOM 0 HB3 LYS A 33 10.792 -4.921 2.738 1.00 64.24 H new ATOM 0 HG2 LYS A 33 12.205 -6.203 4.276 1.00 72.04 H new ATOM 0 HG3 LYS A 33 11.502 -5.384 5.656 1.00 72.04 H new ATOM 0 HD2 LYS A 33 10.169 -7.254 5.679 1.00 45.42 H new ATOM 0 HD3 LYS A 33 9.216 -6.286 4.572 1.00 45.42 H new ATOM 0 HE2 LYS A 33 10.917 -7.415 2.787 1.00 11.23 H new ATOM 0 HE3 LYS A 33 10.946 -8.662 4.017 1.00 11.23 H new ATOM 0 HZ1 LYS A 33 9.213 -9.070 2.397 1.00 42.01 H new ATOM 0 HZ2 LYS A 33 8.524 -8.776 3.921 1.00 42.01 H new ATOM 0 HZ3 LYS A 33 8.496 -7.567 2.729 1.00 42.01 H new ATOM 474 N LYS A 34 11.417 -2.363 1.665 1.00 63.22 N ATOM 475 CA LYS A 34 11.651 -1.937 0.290 1.00 64.20 C ATOM 476 C LYS A 34 10.647 -0.867 -0.127 1.00 74.25 C ATOM 477 O LYS A 34 9.465 -1.152 -0.320 1.00 14.34 O ATOM 478 CB LYS A 34 11.560 -3.135 -0.659 1.00 44.33 C ATOM 479 CG LYS A 34 12.622 -3.131 -1.745 1.00 60.31 C ATOM 480 CD LYS A 34 12.147 -2.399 -2.988 1.00 21.33 C ATOM 481 CE LYS A 34 12.745 -3.000 -4.251 1.00 32.43 C ATOM 482 NZ LYS A 34 14.206 -2.735 -4.354 1.00 73.31 N ATOM 0 H LYS A 34 10.513 -2.081 2.045 1.00 63.22 H new ATOM 0 HA LYS A 34 12.653 -1.511 0.233 1.00 64.20 H new ATOM 0 HB2 LYS A 34 11.648 -4.054 -0.080 1.00 44.33 H new ATOM 0 HB3 LYS A 34 10.575 -3.145 -1.125 1.00 44.33 H new ATOM 0 HG2 LYS A 34 13.528 -2.657 -1.367 1.00 60.31 H new ATOM 0 HG3 LYS A 34 12.883 -4.157 -2.004 1.00 60.31 H new ATOM 0 HD2 LYS A 34 11.059 -2.441 -3.043 1.00 21.33 H new ATOM 0 HD3 LYS A 34 12.422 -1.346 -2.919 1.00 21.33 H new ATOM 0 HE2 LYS A 34 12.570 -4.076 -4.259 1.00 32.43 H new ATOM 0 HE3 LYS A 34 12.239 -2.588 -5.124 1.00 32.43 H new ATOM 0 HZ1 LYS A 34 14.575 -3.161 -5.228 1.00 73.31 H new ATOM 0 HZ2 LYS A 34 14.372 -1.709 -4.372 1.00 73.31 H new ATOM 0 HZ3 LYS A 34 14.693 -3.150 -3.534 1.00 73.31 H new ATOM 492 N GLY A 35 11.124 0.366 -0.265 1.00 34.12 N ATOM 493 CA GLY A 35 10.255 1.458 -0.659 1.00 5.53 C ATOM 494 C GLY A 35 10.999 2.552 -1.401 1.00 21.41 C ATOM 495 O GLY A 35 11.089 2.527 -2.629 1.00 50.31 O ATOM 0 H GLY A 35 12.098 0.628 -0.111 1.00 34.12 H new ATOM 0 HA2 GLY A 35 9.456 1.072 -1.292 1.00 5.53 H new ATOM 0 HA3 GLY A 35 9.783 1.881 0.228 1.00 5.53 H new ATOM 499 N TRP A 36 11.530 3.514 -0.656 1.00 41.21 N ATOM 500 CA TRP A 36 12.267 4.622 -1.251 1.00 51.22 C ATOM 501 C TRP A 36 13.682 4.195 -1.629 1.00 50.14 C ATOM 502 O TRP A 36 14.267 3.319 -0.991 1.00 5.31 O ATOM 503 CB TRP A 36 12.321 5.805 -0.282 1.00 62.22 C ATOM 504 CG TRP A 36 12.890 7.049 -0.895 1.00 54.23 C ATOM 505 CD1 TRP A 36 12.547 7.602 -2.095 1.00 25.13 C ATOM 506 CD2 TRP A 36 13.903 7.893 -0.336 1.00 60.30 C ATOM 507 NE1 TRP A 36 13.286 8.739 -2.317 1.00 23.01 N ATOM 508 CE2 TRP A 36 14.124 8.940 -1.253 1.00 31.23 C ATOM 509 CE3 TRP A 36 14.643 7.868 0.849 1.00 64.31 C ATOM 510 CZ2 TRP A 36 15.055 9.948 -1.020 1.00 12.41 C ATOM 511 CZ3 TRP A 36 15.567 8.869 1.078 1.00 72.04 C ATOM 512 CH2 TRP A 36 15.766 9.899 0.149 1.00 13.21 C ATOM 0 H TRP A 36 11.464 3.549 0.361 1.00 41.21 H new ATOM 0 HA TRP A 36 11.745 4.927 -2.158 1.00 51.22 H new ATOM 0 HB2 TRP A 36 11.315 6.015 0.081 1.00 62.22 H new ATOM 0 HB3 TRP A 36 12.921 5.528 0.585 1.00 62.22 H new ATOM 0 HD1 TRP A 36 11.804 7.204 -2.771 1.00 25.13 H new ATOM 0 HE1 TRP A 36 13.221 9.337 -3.141 1.00 23.01 H new ATOM 0 HE3 TRP A 36 14.495 7.080 1.573 1.00 64.31 H new ATOM 0 HZ2 TRP A 36 15.211 10.741 -1.736 1.00 12.41 H new ATOM 0 HZ3 TRP A 36 16.146 8.858 1.989 1.00 72.04 H new ATOM 0 HH2 TRP A 36 16.494 10.669 0.359 1.00 13.21 H new