USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=4 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 Set 1.1: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 LYS NZ :NH3+ 153:sc= 0.0714 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.484 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc=-0.00812 X(o=-0.0081,f=-0.0081) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.374 K(o=-0.37,f=-9.5!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.402 K(o=-0.4,f=-2.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 60 N SER A 5 -2.799 -4.184 -4.562 1.00 1.33 N ATOM 61 CA SER A 5 -1.381 -4.464 -4.759 1.00 40.23 C ATOM 62 C SER A 5 -0.579 -4.112 -3.509 1.00 73.51 C ATOM 63 O SER A 5 -1.141 -3.727 -2.484 1.00 62.25 O ATOM 64 CB SER A 5 -0.847 -3.679 -5.959 1.00 34.44 C ATOM 65 OG SER A 5 -1.261 -4.269 -7.179 1.00 0.41 O ATOM 0 HA SER A 5 -1.270 -5.531 -4.953 1.00 40.23 H new ATOM 0 HB2 SER A 5 -1.201 -2.649 -5.911 1.00 34.44 H new ATOM 0 HB3 SER A 5 0.242 -3.644 -5.919 1.00 34.44 H new ATOM 0 HG SER A 5 -0.908 -3.748 -7.931 1.00 0.41 H new ATOM 70 N LYS A 6 0.739 -4.249 -3.602 1.00 23.34 N ATOM 71 CA LYS A 6 1.622 -3.946 -2.482 1.00 72.34 C ATOM 72 C LYS A 6 2.647 -2.886 -2.868 1.00 41.31 C ATOM 73 O LYS A 6 2.548 -2.272 -3.930 1.00 42.01 O ATOM 74 CB LYS A 6 2.337 -5.215 -2.011 1.00 71.22 C ATOM 75 CG LYS A 6 3.309 -5.780 -3.032 1.00 63.05 C ATOM 76 CD LYS A 6 3.840 -7.137 -2.605 1.00 24.02 C ATOM 77 CE LYS A 6 3.941 -8.092 -3.785 1.00 51.41 C ATOM 78 NZ LYS A 6 5.356 -8.325 -4.189 1.00 33.32 N ATOM 0 H LYS A 6 1.220 -4.568 -4.443 1.00 23.34 H new ATOM 0 HA LYS A 6 1.012 -3.556 -1.667 1.00 72.34 H new ATOM 0 HB2 LYS A 6 2.877 -4.997 -1.090 1.00 71.22 H new ATOM 0 HB3 LYS A 6 1.592 -5.974 -1.772 1.00 71.22 H new ATOM 0 HG2 LYS A 6 2.812 -5.870 -3.998 1.00 63.05 H new ATOM 0 HG3 LYS A 6 4.141 -5.088 -3.165 1.00 63.05 H new ATOM 0 HD2 LYS A 6 4.822 -7.017 -2.147 1.00 24.02 H new ATOM 0 HD3 LYS A 6 3.184 -7.563 -1.846 1.00 24.02 H new ATOM 0 HE2 LYS A 6 3.476 -9.043 -3.524 1.00 51.41 H new ATOM 0 HE3 LYS A 6 3.384 -7.686 -4.630 1.00 51.41 H new ATOM 0 HZ1 LYS A 6 5.383 -8.981 -4.996 1.00 33.32 H new ATOM 0 HZ2 LYS A 6 5.792 -7.421 -4.462 1.00 33.32 H new ATOM 0 HZ3 LYS A 6 5.882 -8.736 -3.391 1.00 33.32 H new ATOM 88 N GLU A 7 3.632 -2.676 -2.000 1.00 75.20 N ATOM 89 CA GLU A 7 4.675 -1.690 -2.252 1.00 2.41 C ATOM 90 C GLU A 7 4.069 -0.329 -2.583 1.00 62.32 C ATOM 91 O GLU A 7 2.857 -0.136 -2.482 1.00 42.04 O ATOM 92 CB GLU A 7 5.577 -2.151 -3.398 1.00 61.11 C ATOM 93 CG GLU A 7 7.025 -2.361 -2.988 1.00 73.24 C ATOM 94 CD GLU A 7 7.222 -3.622 -2.170 1.00 54.42 C ATOM 95 OE1 GLU A 7 7.112 -3.548 -0.927 1.00 63.31 O ATOM 96 OE2 GLU A 7 7.486 -4.683 -2.772 1.00 12.34 O ATOM 0 H GLU A 7 3.729 -3.176 -1.116 1.00 75.20 H new ATOM 0 HA GLU A 7 5.273 -1.591 -1.346 1.00 2.41 H new ATOM 0 HB2 GLU A 7 5.185 -3.083 -3.805 1.00 61.11 H new ATOM 0 HB3 GLU A 7 5.539 -1.412 -4.199 1.00 61.11 H new ATOM 0 HG2 GLU A 7 7.648 -2.411 -3.881 1.00 73.24 H new ATOM 0 HG3 GLU A 7 7.364 -1.501 -2.410 1.00 73.24 H new ATOM 101 N TYR A 8 4.921 0.611 -2.977 1.00 73.30 N ATOM 102 CA TYR A 8 4.470 1.955 -3.319 1.00 5.54 C ATOM 103 C TYR A 8 3.402 1.910 -4.409 1.00 44.34 C ATOM 104 O TYR A 8 3.613 1.335 -5.476 1.00 13.20 O ATOM 105 CB TYR A 8 5.652 2.808 -3.783 1.00 0.30 C ATOM 106 CG TYR A 8 6.315 2.294 -5.042 1.00 74.23 C ATOM 107 CD1 TYR A 8 7.271 1.288 -4.984 1.00 13.11 C ATOM 108 CD2 TYR A 8 5.983 2.813 -6.287 1.00 52.31 C ATOM 109 CE1 TYR A 8 7.880 0.815 -6.131 1.00 61.43 C ATOM 110 CE2 TYR A 8 6.585 2.345 -7.439 1.00 42.22 C ATOM 111 CZ TYR A 8 7.533 1.347 -7.355 1.00 22.44 C ATOM 112 OH TYR A 8 8.137 0.879 -8.501 1.00 70.53 O ATOM 0 H TYR A 8 5.927 0.467 -3.067 1.00 73.30 H new ATOM 0 HA TYR A 8 4.034 2.404 -2.426 1.00 5.54 H new ATOM 0 HB2 TYR A 8 5.308 3.828 -3.955 1.00 0.30 H new ATOM 0 HB3 TYR A 8 6.393 2.852 -2.985 1.00 0.30 H new ATOM 0 HD1 TYR A 8 7.543 0.868 -4.027 1.00 13.11 H new ATOM 0 HD2 TYR A 8 5.242 3.596 -6.356 1.00 52.31 H new ATOM 0 HE1 TYR A 8 8.623 0.034 -6.069 1.00 61.43 H new ATOM 0 HE2 TYR A 8 6.315 2.758 -8.400 1.00 42.22 H new ATOM 0 HH TYR A 8 7.780 1.358 -9.278 1.00 70.53 H new ATOM 121 N GLU A 9 2.256 2.524 -4.130 1.00 50.41 N ATOM 122 CA GLU A 9 1.155 2.555 -5.085 1.00 53.21 C ATOM 123 C GLU A 9 -0.009 3.382 -4.547 1.00 74.11 C ATOM 124 O GLU A 9 -0.230 4.515 -4.974 1.00 71.33 O ATOM 125 CB GLU A 9 0.683 1.133 -5.399 1.00 40.34 C ATOM 126 CG GLU A 9 -0.584 1.084 -6.236 1.00 14.21 C ATOM 127 CD GLU A 9 -0.568 -0.042 -7.252 1.00 62.44 C ATOM 128 OE1 GLU A 9 0.455 -0.196 -7.951 1.00 22.50 O ATOM 129 OE2 GLU A 9 -1.580 -0.768 -7.347 1.00 12.44 O ATOM 0 H GLU A 9 2.066 3.006 -3.251 1.00 50.41 H new ATOM 0 HA GLU A 9 1.516 3.021 -6.002 1.00 53.21 H new ATOM 0 HB2 GLU A 9 1.477 0.603 -5.925 1.00 40.34 H new ATOM 0 HB3 GLU A 9 0.511 0.601 -4.463 1.00 40.34 H new ATOM 0 HG2 GLU A 9 -1.445 0.963 -5.579 1.00 14.21 H new ATOM 0 HG3 GLU A 9 -0.710 2.035 -6.754 1.00 14.21 H new ATOM 134 N THR A 10 -0.751 2.806 -3.606 1.00 24.44 N ATOM 135 CA THR A 10 -1.894 3.487 -3.011 1.00 72.13 C ATOM 136 C THR A 10 -2.555 2.621 -1.944 1.00 61.43 C ATOM 137 O THR A 10 -2.976 1.496 -2.216 1.00 11.45 O ATOM 138 CB THR A 10 -2.942 3.861 -4.075 1.00 53.04 C ATOM 139 OG1 THR A 10 -2.686 3.147 -5.289 1.00 14.55 O ATOM 140 CG2 THR A 10 -2.925 5.359 -4.348 1.00 31.55 C ATOM 0 H THR A 10 -0.581 1.869 -3.240 1.00 24.44 H new ATOM 0 HA THR A 10 -1.514 4.399 -2.551 1.00 72.13 H new ATOM 0 HB THR A 10 -3.926 3.587 -3.695 1.00 53.04 H new ATOM 0 HG1 THR A 10 -3.358 3.390 -5.959 1.00 14.55 H new ATOM 0 HG21 THR A 10 -3.674 5.600 -5.103 1.00 31.55 H new ATOM 0 HG22 THR A 10 -3.150 5.899 -3.428 1.00 31.55 H new ATOM 0 HG23 THR A 10 -1.939 5.652 -4.708 1.00 31.55 H new ATOM 148 N CYS A 11 -2.646 3.153 -0.730 1.00 13.12 N ATOM 149 CA CYS A 11 -3.257 2.428 0.378 1.00 60.13 C ATOM 150 C CYS A 11 -4.775 2.380 0.226 1.00 3.25 C ATOM 151 O CYS A 11 -5.359 1.310 0.058 1.00 73.01 O ATOM 152 CB CYS A 11 -2.889 3.087 1.710 1.00 1.04 C ATOM 153 SG CYS A 11 -1.116 3.467 1.885 1.00 43.33 S ATOM 0 H CYS A 11 -2.305 4.083 -0.488 1.00 13.12 H new ATOM 0 HA CYS A 11 -2.875 1.407 0.366 1.00 60.13 H new ATOM 0 HB2 CYS A 11 -3.460 4.009 1.817 1.00 1.04 H new ATOM 0 HB3 CYS A 11 -3.191 2.429 2.525 1.00 1.04 H new ATOM 157 N VAL A 12 -5.408 3.548 0.283 1.00 10.55 N ATOM 158 CA VAL A 12 -6.857 3.639 0.150 1.00 45.20 C ATOM 159 C VAL A 12 -7.561 2.937 1.305 1.00 14.12 C ATOM 160 O VAL A 12 -7.021 2.001 1.897 1.00 71.14 O ATOM 161 CB VAL A 12 -7.338 3.028 -1.179 1.00 35.31 C ATOM 162 CG1 VAL A 12 -8.696 3.592 -1.566 1.00 20.34 C ATOM 163 CG2 VAL A 12 -6.316 3.272 -2.279 1.00 43.43 C ATOM 0 H VAL A 12 -4.940 4.444 0.420 1.00 10.55 H new ATOM 0 HA VAL A 12 -7.110 4.699 0.166 1.00 45.20 H new ATOM 0 HB VAL A 12 -7.444 1.951 -1.046 1.00 35.31 H new ATOM 0 HG11 VAL A 12 -9.019 3.148 -2.508 1.00 20.34 H new ATOM 0 HG12 VAL A 12 -9.422 3.359 -0.787 1.00 20.34 H new ATOM 0 HG13 VAL A 12 -8.622 4.673 -1.681 1.00 20.34 H new ATOM 0 HG21 VAL A 12 -6.673 2.833 -3.211 1.00 43.43 H new ATOM 0 HG22 VAL A 12 -6.175 4.344 -2.413 1.00 43.43 H new ATOM 0 HG23 VAL A 12 -5.367 2.813 -2.002 1.00 43.43 H new ATOM 173 N ARG A 13 -8.768 3.394 1.621 1.00 71.30 N ATOM 174 CA ARG A 13 -9.546 2.808 2.706 1.00 42.04 C ATOM 175 C ARG A 13 -10.041 1.415 2.330 1.00 54.34 C ATOM 176 O ARG A 13 -9.696 0.416 2.963 1.00 23.35 O ATOM 177 CB ARG A 13 -10.735 3.708 3.051 1.00 55.30 C ATOM 178 CG ARG A 13 -10.579 4.444 4.373 1.00 3.44 C ATOM 179 CD ARG A 13 -11.842 5.205 4.740 1.00 32.00 C ATOM 180 NE ARG A 13 -11.557 6.579 5.139 1.00 55.43 N ATOM 181 CZ ARG A 13 -11.230 7.541 4.284 1.00 44.33 C ATOM 182 NH1 ARG A 13 -11.149 7.280 2.987 1.00 20.15 N ATOM 183 NH2 ARG A 13 -10.985 8.768 4.724 1.00 55.44 N ATOM 0 H ARG A 13 -9.228 4.168 1.142 1.00 71.30 H new ATOM 0 HA ARG A 13 -8.899 2.721 3.579 1.00 42.04 H new ATOM 0 HB2 ARG A 13 -10.871 4.437 2.253 1.00 55.30 H new ATOM 0 HB3 ARG A 13 -11.640 3.102 3.087 1.00 55.30 H new ATOM 0 HG2 ARG A 13 -10.341 3.730 5.162 1.00 3.44 H new ATOM 0 HG3 ARG A 13 -9.741 5.138 4.307 1.00 3.44 H new ATOM 0 HD2 ARG A 13 -12.523 5.209 3.889 1.00 32.00 H new ATOM 0 HD3 ARG A 13 -12.352 4.690 5.554 1.00 32.00 H new ATOM 0 HE ARG A 13 -11.612 6.814 6.130 1.00 55.43 H new ATOM 0 HH11 ARG A 13 -11.338 6.338 2.643 1.00 20.15 H new ATOM 0 HH12 ARG A 13 -10.898 8.021 2.332 1.00 20.15 H new ATOM 0 HH21 ARG A 13 -11.048 8.974 5.721 1.00 55.44 H new ATOM 0 HH22 ARG A 13 -10.734 9.505 4.065 1.00 55.44 H new ATOM 194 N PRO A 14 -10.870 1.345 1.279 1.00 31.41 N ATOM 195 CA PRO A 14 -11.430 0.079 0.795 1.00 72.43 C ATOM 196 C PRO A 14 -10.376 -0.812 0.149 1.00 14.41 C ATOM 197 O PRO A 14 -10.497 -2.038 0.154 1.00 40.43 O ATOM 198 CB PRO A 14 -12.465 0.523 -0.242 1.00 32.04 C ATOM 199 CG PRO A 14 -11.987 1.854 -0.708 1.00 11.33 C ATOM 200 CD PRO A 14 -11.323 2.495 0.479 1.00 63.44 C ATOM 0 HA PRO A 14 -11.848 -0.518 1.605 1.00 72.43 H new ATOM 0 HB2 PRO A 14 -12.528 -0.186 -1.067 1.00 32.04 H new ATOM 0 HB3 PRO A 14 -13.461 0.591 0.196 1.00 32.04 H new ATOM 0 HG2 PRO A 14 -11.287 1.749 -1.537 1.00 11.33 H new ATOM 0 HG3 PRO A 14 -12.817 2.463 -1.067 1.00 11.33 H new ATOM 0 HD2 PRO A 14 -10.489 3.129 0.179 1.00 63.44 H new ATOM 0 HD3 PRO A 14 -12.017 3.124 1.037 1.00 63.44 H new ATOM 205 N ARG A 15 -9.341 -0.190 -0.407 1.00 54.53 N ATOM 206 CA ARG A 15 -8.265 -0.928 -1.057 1.00 73.30 C ATOM 207 C ARG A 15 -7.062 -1.068 -0.129 1.00 45.43 C ATOM 208 O ARG A 15 -5.919 -1.136 -0.582 1.00 0.22 O ATOM 209 CB ARG A 15 -7.846 -0.225 -2.351 1.00 13.02 C ATOM 210 CG ARG A 15 -8.253 -0.974 -3.609 1.00 71.21 C ATOM 211 CD ARG A 15 -9.330 -0.225 -4.379 1.00 51.25 C ATOM 212 NE ARG A 15 -8.854 1.066 -4.869 1.00 41.22 N ATOM 213 CZ ARG A 15 -7.962 1.199 -5.844 1.00 62.12 C ATOM 214 NH1 ARG A 15 -7.452 0.125 -6.431 1.00 64.42 N ATOM 215 NH2 ARG A 15 -7.579 2.407 -6.235 1.00 42.22 N ATOM 0 H ARG A 15 -9.225 0.823 -0.420 1.00 54.53 H new ATOM 0 HA ARG A 15 -8.635 -1.925 -1.296 1.00 73.30 H new ATOM 0 HB2 ARG A 15 -8.287 0.771 -2.373 1.00 13.02 H new ATOM 0 HB3 ARG A 15 -6.764 -0.095 -2.350 1.00 13.02 H new ATOM 0 HG2 ARG A 15 -7.381 -1.117 -4.247 1.00 71.21 H new ATOM 0 HG3 ARG A 15 -8.618 -1.966 -3.341 1.00 71.21 H new ATOM 0 HD2 ARG A 15 -9.662 -0.832 -5.221 1.00 51.25 H new ATOM 0 HD3 ARG A 15 -10.196 -0.072 -3.735 1.00 51.25 H new ATOM 0 HE ARG A 15 -9.227 1.912 -4.439 1.00 41.22 H new ATOM 0 HH11 ARG A 15 -7.745 -0.806 -6.134 1.00 64.42 H new ATOM 0 HH12 ARG A 15 -6.767 0.230 -7.180 1.00 64.42 H new ATOM 0 HH21 ARG A 15 -7.970 3.236 -5.787 1.00 42.22 H new ATOM 0 HH22 ARG A 15 -6.894 2.507 -6.984 1.00 42.22 H new ATOM 226 N LYS A 16 -7.327 -1.108 1.172 1.00 45.44 N ATOM 227 CA LYS A 16 -6.268 -1.239 2.166 1.00 0.12 C ATOM 228 C LYS A 16 -5.300 -2.356 1.785 1.00 43.05 C ATOM 229 O LYS A 16 -5.717 -3.471 1.466 1.00 45.24 O ATOM 230 CB LYS A 16 -6.866 -1.518 3.546 1.00 61.22 C ATOM 231 CG LYS A 16 -6.817 -0.324 4.483 1.00 4.42 C ATOM 232 CD LYS A 16 -7.239 -0.702 5.893 1.00 32.44 C ATOM 233 CE LYS A 16 -7.189 0.494 6.830 1.00 52.40 C ATOM 234 NZ LYS A 16 -6.176 0.313 7.907 1.00 3.11 N ATOM 0 H LYS A 16 -8.267 -1.052 1.563 1.00 45.44 H new ATOM 0 HA LYS A 16 -5.717 -0.299 2.199 1.00 0.12 H new ATOM 0 HB2 LYS A 16 -7.903 -1.833 3.426 1.00 61.22 H new ATOM 0 HB3 LYS A 16 -6.331 -2.350 4.003 1.00 61.22 H new ATOM 0 HG2 LYS A 16 -5.806 0.083 4.502 1.00 4.42 H new ATOM 0 HG3 LYS A 16 -7.470 0.463 4.106 1.00 4.42 H new ATOM 0 HD2 LYS A 16 -8.250 -1.109 5.874 1.00 32.44 H new ATOM 0 HD3 LYS A 16 -6.586 -1.489 6.271 1.00 32.44 H new ATOM 0 HE2 LYS A 16 -6.956 1.393 6.259 1.00 52.40 H new ATOM 0 HE3 LYS A 16 -8.171 0.646 7.277 1.00 52.40 H new ATOM 0 HZ1 LYS A 16 -6.173 1.150 8.525 1.00 3.11 H new ATOM 0 HZ2 LYS A 16 -6.412 -0.530 8.468 1.00 3.11 H new ATOM 0 HZ3 LYS A 16 -5.235 0.193 7.482 1.00 3.11 H new ATOM 244 N CYS A 17 -4.007 -2.051 1.821 1.00 72.54 N ATOM 245 CA CYS A 17 -2.981 -3.028 1.481 1.00 32.52 C ATOM 246 C CYS A 17 -3.190 -4.328 2.253 1.00 22.11 C ATOM 247 O CYS A 17 -3.372 -4.315 3.470 1.00 72.33 O ATOM 248 CB CYS A 17 -1.590 -2.463 1.779 1.00 71.45 C ATOM 249 SG CYS A 17 -1.246 -0.870 0.967 1.00 25.15 S ATOM 0 H CYS A 17 -3.645 -1.134 2.083 1.00 72.54 H new ATOM 0 HA CYS A 17 -3.058 -3.243 0.415 1.00 32.52 H new ATOM 0 HB2 CYS A 17 -1.483 -2.340 2.857 1.00 71.45 H new ATOM 0 HB3 CYS A 17 -0.840 -3.189 1.465 1.00 71.45 H new ATOM 253 N GLN A 18 -3.162 -5.446 1.536 1.00 1.04 N ATOM 254 CA GLN A 18 -3.349 -6.755 2.154 1.00 45.25 C ATOM 255 C GLN A 18 -2.163 -7.110 3.045 1.00 70.13 C ATOM 256 O GLN A 18 -2.306 -7.345 4.245 1.00 34.50 O ATOM 257 CB GLN A 18 -3.534 -7.827 1.080 1.00 65.41 C ATOM 258 CG GLN A 18 -4.924 -8.444 1.069 1.00 44.41 C ATOM 259 CD GLN A 18 -5.176 -9.334 2.270 1.00 70.42 C ATOM 260 OE1 GLN A 18 -4.563 -10.392 2.412 1.00 15.45 O ATOM 261 NE2 GLN A 18 -6.083 -8.911 3.141 1.00 53.15 N ATOM 0 H GLN A 18 -3.012 -5.473 0.527 1.00 1.04 H new ATOM 0 HA GLN A 18 -4.245 -6.713 2.773 1.00 45.25 H new ATOM 0 HB2 GLN A 18 -3.332 -7.389 0.103 1.00 65.41 H new ATOM 0 HB3 GLN A 18 -2.797 -8.615 1.234 1.00 65.41 H new ATOM 0 HG2 GLN A 18 -5.670 -7.650 1.047 1.00 44.41 H new ATOM 0 HG3 GLN A 18 -5.052 -9.026 0.157 1.00 44.41 H new ATOM 0 HE21 GLN A 18 -6.568 -8.027 2.984 1.00 53.15 H new ATOM 0 HE22 GLN A 18 -6.296 -9.469 3.968 1.00 53.15 H new ATOM 268 N PRO A 19 -0.963 -7.150 2.446 1.00 61.31 N ATOM 269 CA PRO A 19 0.270 -7.475 3.167 1.00 14.34 C ATOM 270 C PRO A 19 0.682 -6.374 4.138 1.00 13.11 C ATOM 271 O PRO A 19 0.136 -5.272 4.132 1.00 40.32 O ATOM 272 CB PRO A 19 1.307 -7.620 2.050 1.00 43.13 C ATOM 273 CG PRO A 19 0.779 -6.785 0.935 1.00 65.02 C ATOM 274 CD PRO A 19 -0.719 -6.880 1.020 1.00 45.53 C ATOM 0 HA PRO A 19 0.159 -8.368 3.782 1.00 14.34 H new ATOM 0 HB2 PRO A 19 2.289 -7.274 2.373 1.00 43.13 H new ATOM 0 HB3 PRO A 19 1.420 -8.661 1.747 1.00 43.13 H new ATOM 0 HG2 PRO A 19 1.111 -5.751 1.031 1.00 65.02 H new ATOM 0 HG3 PRO A 19 1.139 -7.147 -0.028 1.00 65.02 H new ATOM 0 HD2 PRO A 19 -1.199 -5.956 0.698 1.00 45.53 H new ATOM 0 HD3 PRO A 19 -1.108 -7.678 0.388 1.00 45.53 H new ATOM 279 N PRO A 20 1.670 -6.677 4.994 1.00 21.12 N ATOM 280 CA PRO A 20 2.178 -5.725 5.986 1.00 71.01 C ATOM 281 C PRO A 20 2.952 -4.579 5.345 1.00 53.43 C ATOM 282 O PRO A 20 4.149 -4.697 5.078 1.00 25.03 O ATOM 283 CB PRO A 20 3.107 -6.579 6.853 1.00 74.23 C ATOM 284 CG PRO A 20 3.534 -7.696 5.965 1.00 52.43 C ATOM 285 CD PRO A 20 2.368 -7.973 5.057 1.00 54.21 C ATOM 0 HA PRO A 20 1.372 -5.247 6.543 1.00 71.01 H new ATOM 0 HB2 PRO A 20 3.963 -6.002 7.203 1.00 74.23 H new ATOM 0 HB3 PRO A 20 2.591 -6.952 7.738 1.00 74.23 H new ATOM 0 HG2 PRO A 20 4.419 -7.421 5.391 1.00 52.43 H new ATOM 0 HG3 PRO A 20 3.794 -8.580 6.547 1.00 52.43 H new ATOM 0 HD2 PRO A 20 2.696 -8.301 4.071 1.00 54.21 H new ATOM 0 HD3 PRO A 20 1.725 -8.757 5.457 1.00 54.21 H new ATOM 290 N LEU A 21 2.263 -3.469 5.103 1.00 5.44 N ATOM 291 CA LEU A 21 2.888 -2.299 4.494 1.00 64.43 C ATOM 292 C LEU A 21 2.703 -1.065 5.371 1.00 1.42 C ATOM 293 O LEU A 21 1.911 -1.072 6.314 1.00 24.45 O ATOM 294 CB LEU A 21 2.295 -2.045 3.106 1.00 34.43 C ATOM 295 CG LEU A 21 2.756 -2.991 1.996 1.00 11.01 C ATOM 296 CD1 LEU A 21 2.017 -2.694 0.700 1.00 72.11 C ATOM 297 CD2 LEU A 21 4.260 -2.879 1.792 1.00 11.44 C ATOM 0 H LEU A 21 1.273 -3.354 5.319 1.00 5.44 H new ATOM 0 HA LEU A 21 3.956 -2.497 4.397 1.00 64.43 H new ATOM 0 HB2 LEU A 21 1.209 -2.106 3.180 1.00 34.43 H new ATOM 0 HB3 LEU A 21 2.538 -1.024 2.810 1.00 34.43 H new ATOM 0 HG LEU A 21 2.524 -4.013 2.296 1.00 11.01 H new ATOM 0 HD11 LEU A 21 2.358 -3.377 -0.078 1.00 72.11 H new ATOM 0 HD12 LEU A 21 0.946 -2.825 0.854 1.00 72.11 H new ATOM 0 HD13 LEU A 21 2.217 -1.667 0.394 1.00 72.11 H new ATOM 0 HD21 LEU A 21 4.571 -3.559 0.999 1.00 11.44 H new ATOM 0 HD22 LEU A 21 4.514 -1.856 1.514 1.00 11.44 H new ATOM 0 HD23 LEU A 21 4.773 -3.142 2.717 1.00 11.44 H new ATOM 308 N LYS A 22 3.439 -0.005 5.054 1.00 24.41 N ATOM 309 CA LYS A 22 3.355 1.239 5.810 1.00 63.22 C ATOM 310 C LYS A 22 3.243 2.438 4.874 1.00 20.11 C ATOM 311 O LYS A 22 4.093 2.644 4.007 1.00 64.43 O ATOM 312 CB LYS A 22 4.581 1.395 6.712 1.00 3.02 C ATOM 313 CG LYS A 22 4.751 0.263 7.709 1.00 71.43 C ATOM 314 CD LYS A 22 6.190 -0.222 7.764 1.00 45.33 C ATOM 315 CE LYS A 22 6.693 -0.314 9.196 1.00 55.05 C ATOM 316 NZ LYS A 22 7.920 -1.152 9.300 1.00 2.52 N ATOM 0 H LYS A 22 4.101 0.017 4.278 1.00 24.41 H new ATOM 0 HA LYS A 22 2.459 1.199 6.429 1.00 63.22 H new ATOM 0 HB2 LYS A 22 5.474 1.457 6.090 1.00 3.02 H new ATOM 0 HB3 LYS A 22 4.505 2.337 7.255 1.00 3.02 H new ATOM 0 HG2 LYS A 22 4.442 0.599 8.699 1.00 71.43 H new ATOM 0 HG3 LYS A 22 4.097 -0.565 7.435 1.00 71.43 H new ATOM 0 HD2 LYS A 22 6.264 -1.200 7.288 1.00 45.33 H new ATOM 0 HD3 LYS A 22 6.826 0.458 7.197 1.00 45.33 H new ATOM 0 HE2 LYS A 22 6.904 0.687 9.572 1.00 55.05 H new ATOM 0 HE3 LYS A 22 5.912 -0.734 9.829 1.00 55.05 H new ATOM 0 HZ1 LYS A 22 8.231 -1.190 10.292 1.00 2.52 H new ATOM 0 HZ2 LYS A 22 7.712 -2.115 8.965 1.00 2.52 H new ATOM 0 HZ3 LYS A 22 8.674 -0.737 8.716 1.00 2.52 H new ATOM 326 N CYS A 23 2.189 3.228 5.055 1.00 41.50 N ATOM 327 CA CYS A 23 1.966 4.407 4.228 1.00 45.14 C ATOM 328 C CYS A 23 2.779 5.593 4.741 1.00 62.04 C ATOM 329 O CYS A 23 3.636 5.442 5.610 1.00 23.23 O ATOM 330 CB CYS A 23 0.479 4.767 4.205 1.00 32.43 C ATOM 331 SG CYS A 23 -0.617 3.368 3.803 1.00 22.21 S ATOM 0 H CYS A 23 1.476 3.072 5.768 1.00 41.50 H new ATOM 0 HA CYS A 23 2.293 4.175 3.214 1.00 45.14 H new ATOM 0 HB2 CYS A 23 0.198 5.167 5.179 1.00 32.43 H new ATOM 0 HB3 CYS A 23 0.319 5.561 3.476 1.00 32.43 H new ATOM 335 N ASN A 24 2.502 6.774 4.196 1.00 32.11 N ATOM 336 CA ASN A 24 3.207 7.985 4.598 1.00 64.41 C ATOM 337 C ASN A 24 2.224 9.117 4.882 1.00 72.24 C ATOM 338 O ASN A 24 2.245 9.718 5.956 1.00 2.42 O ATOM 339 CB ASN A 24 4.193 8.412 3.508 1.00 32.20 C ATOM 340 CG ASN A 24 3.732 8.006 2.121 1.00 0.50 C ATOM 341 OD1 ASN A 24 2.552 8.115 1.790 1.00 61.22 O ATOM 342 ND2 ASN A 24 4.666 7.535 1.303 1.00 71.10 N ATOM 0 H ASN A 24 1.795 6.917 3.475 1.00 32.11 H new ATOM 0 HA ASN A 24 3.759 7.768 5.513 1.00 64.41 H new ATOM 0 HB2 ASN A 24 4.323 9.494 3.543 1.00 32.20 H new ATOM 0 HB3 ASN A 24 5.168 7.967 3.709 1.00 32.20 H new ATOM 0 HD21 ASN A 24 4.417 7.246 0.357 1.00 71.10 H new ATOM 0 HD22 ASN A 24 5.633 7.462 1.621 1.00 71.10 H new ATOM 348 N LYS A 25 1.364 9.403 3.911 1.00 63.34 N ATOM 349 CA LYS A 25 0.370 10.462 4.055 1.00 10.13 C ATOM 350 C LYS A 25 -0.492 10.572 2.803 1.00 63.44 C ATOM 351 O LYS A 25 -1.702 10.786 2.888 1.00 11.42 O ATOM 352 CB LYS A 25 1.059 11.800 4.332 1.00 73.23 C ATOM 353 CG LYS A 25 0.820 12.327 5.737 1.00 62.12 C ATOM 354 CD LYS A 25 0.247 13.735 5.715 1.00 3.02 C ATOM 355 CE LYS A 25 -0.680 13.978 6.894 1.00 60.24 C ATOM 356 NZ LYS A 25 -0.422 15.295 7.541 1.00 13.12 N ATOM 0 H LYS A 25 1.335 8.917 3.015 1.00 63.34 H new ATOM 0 HA LYS A 25 -0.275 10.210 4.897 1.00 10.13 H new ATOM 0 HB2 LYS A 25 2.131 11.687 4.173 1.00 73.23 H new ATOM 0 HB3 LYS A 25 0.706 12.537 3.611 1.00 73.23 H new ATOM 0 HG2 LYS A 25 0.135 11.663 6.264 1.00 62.12 H new ATOM 0 HG3 LYS A 25 1.758 12.324 6.292 1.00 62.12 H new ATOM 0 HD2 LYS A 25 1.060 14.460 5.735 1.00 3.02 H new ATOM 0 HD3 LYS A 25 -0.298 13.893 4.784 1.00 3.02 H new ATOM 0 HE2 LYS A 25 -1.716 13.936 6.556 1.00 60.24 H new ATOM 0 HE3 LYS A 25 -0.551 13.182 7.627 1.00 60.24 H new ATOM 0 HZ1 LYS A 25 -1.075 15.423 8.341 1.00 13.12 H new ATOM 0 HZ2 LYS A 25 0.559 15.326 7.886 1.00 13.12 H new ATOM 0 HZ3 LYS A 25 -0.570 16.057 6.849 1.00 13.12 H new ATOM 366 N ALA A 26 0.136 10.423 1.641 1.00 72.55 N ATOM 367 CA ALA A 26 -0.576 10.503 0.372 1.00 64.00 C ATOM 368 C ALA A 26 -0.964 9.115 -0.128 1.00 21.32 C ATOM 369 O ALA A 26 -1.180 8.915 -1.323 1.00 52.12 O ATOM 370 CB ALA A 26 0.273 11.222 -0.665 1.00 23.54 C ATOM 0 H ALA A 26 1.137 10.246 1.553 1.00 72.55 H new ATOM 0 HA ALA A 26 -1.492 11.072 0.532 1.00 64.00 H new ATOM 0 HB1 ALA A 26 -0.271 11.274 -1.608 1.00 23.54 H new ATOM 0 HB2 ALA A 26 0.495 12.231 -0.317 1.00 23.54 H new ATOM 0 HB3 ALA A 26 1.205 10.677 -0.814 1.00 23.54 H new ATOM 376 N GLN A 27 -1.049 8.161 0.793 1.00 53.41 N ATOM 377 CA GLN A 27 -1.409 6.792 0.445 1.00 44.44 C ATOM 378 C GLN A 27 -0.434 6.217 -0.578 1.00 74.32 C ATOM 379 O GLN A 27 -0.582 6.435 -1.781 1.00 33.01 O ATOM 380 CB GLN A 27 -2.835 6.742 -0.108 1.00 53.24 C ATOM 381 CG GLN A 27 -3.825 7.575 0.690 1.00 63.30 C ATOM 382 CD GLN A 27 -4.024 7.055 2.099 1.00 34.50 C ATOM 383 OE1 GLN A 27 -4.630 6.002 2.305 1.00 62.33 O ATOM 384 NE2 GLN A 27 -3.514 7.789 3.080 1.00 43.41 N ATOM 0 H GLN A 27 -0.873 8.311 1.786 1.00 53.41 H new ATOM 0 HA GLN A 27 -1.357 6.187 1.350 1.00 44.44 H new ATOM 0 HB2 GLN A 27 -2.828 7.091 -1.141 1.00 53.24 H new ATOM 0 HB3 GLN A 27 -3.174 5.706 -0.124 1.00 53.24 H new ATOM 0 HG2 GLN A 27 -3.474 8.606 0.734 1.00 63.30 H new ATOM 0 HG3 GLN A 27 -4.784 7.587 0.172 1.00 63.30 H new ATOM 0 HE21 GLN A 27 -3.019 8.655 2.865 1.00 43.41 H new ATOM 0 HE22 GLN A 27 -3.617 7.487 4.049 1.00 43.41 H new ATOM 391 N ILE A 28 0.560 5.482 -0.091 1.00 44.42 N ATOM 392 CA ILE A 28 1.558 4.876 -0.963 1.00 32.25 C ATOM 393 C ILE A 28 1.843 3.435 -0.554 1.00 54.45 C ATOM 394 O ILE A 28 1.999 2.556 -1.401 1.00 21.43 O ATOM 395 CB ILE A 28 2.877 5.672 -0.949 1.00 54.21 C ATOM 396 CG1 ILE A 28 2.639 7.103 -1.434 1.00 73.13 C ATOM 397 CG2 ILE A 28 3.922 4.981 -1.813 1.00 63.44 C ATOM 398 CD1 ILE A 28 2.151 7.184 -2.863 1.00 42.54 C ATOM 0 H ILE A 28 0.695 5.292 0.902 1.00 44.42 H new ATOM 0 HA ILE A 28 1.145 4.890 -1.972 1.00 32.25 H new ATOM 0 HB ILE A 28 3.249 5.712 0.075 1.00 54.21 H new ATOM 0 HG12 ILE A 28 1.909 7.582 -0.782 1.00 73.13 H new ATOM 0 HG13 ILE A 28 3.567 7.668 -1.343 1.00 73.13 H new ATOM 0 HG21 ILE A 28 4.848 5.555 -1.793 1.00 63.44 H new ATOM 0 HG22 ILE A 28 4.108 3.979 -1.427 1.00 63.44 H new ATOM 0 HG23 ILE A 28 3.559 4.913 -2.839 1.00 63.44 H new ATOM 0 HD11 ILE A 28 2.004 8.228 -3.139 1.00 42.54 H new ATOM 0 HD12 ILE A 28 2.890 6.734 -3.526 1.00 42.54 H new ATOM 0 HD13 ILE A 28 1.207 6.648 -2.956 1.00 42.54 H new ATOM 409 N CYS A 29 1.907 3.199 0.753 1.00 30.32 N ATOM 410 CA CYS A 29 2.172 1.864 1.277 1.00 60.32 C ATOM 411 C CYS A 29 3.584 1.410 0.921 1.00 24.04 C ATOM 412 O CYS A 29 3.924 1.268 -0.254 1.00 14.41 O ATOM 413 CB CYS A 29 1.149 0.866 0.728 1.00 1.21 C ATOM 414 SG CYS A 29 0.021 0.190 1.987 1.00 74.22 S ATOM 0 H CYS A 29 1.779 3.915 1.468 1.00 30.32 H new ATOM 0 HA CYS A 29 2.085 1.903 2.363 1.00 60.32 H new ATOM 0 HB2 CYS A 29 0.560 1.356 -0.047 1.00 1.21 H new ATOM 0 HB3 CYS A 29 1.680 0.042 0.252 1.00 1.21 H new ATOM 418 N VAL A 30 4.402 1.182 1.943 1.00 12.41 N ATOM 419 CA VAL A 30 5.777 0.742 1.740 1.00 24.32 C ATOM 420 C VAL A 30 6.414 0.304 3.054 1.00 23.44 C ATOM 421 O VAL A 30 5.776 0.335 4.106 1.00 1.12 O ATOM 422 CB VAL A 30 6.635 1.856 1.112 1.00 44.52 C ATOM 423 CG1 VAL A 30 6.787 1.635 -0.386 1.00 53.24 C ATOM 424 CG2 VAL A 30 6.029 3.222 1.399 1.00 72.43 C ATOM 0 H VAL A 30 4.136 1.295 2.921 1.00 12.41 H new ATOM 0 HA VAL A 30 5.740 -0.107 1.057 1.00 24.32 H new ATOM 0 HB VAL A 30 7.627 1.822 1.562 1.00 44.52 H new ATOM 0 HG11 VAL A 30 7.396 2.432 -0.811 1.00 53.24 H new ATOM 0 HG12 VAL A 30 7.270 0.674 -0.565 1.00 53.24 H new ATOM 0 HG13 VAL A 30 5.804 1.640 -0.856 1.00 53.24 H new ATOM 0 HG21 VAL A 30 6.649 3.997 0.948 1.00 72.43 H new ATOM 0 HG22 VAL A 30 5.024 3.270 0.979 1.00 72.43 H new ATOM 0 HG23 VAL A 30 5.979 3.379 2.477 1.00 72.43 H new ATOM 434 N ASP A 31 7.676 -0.105 2.985 1.00 2.34 N ATOM 435 CA ASP A 31 8.402 -0.549 4.170 1.00 24.11 C ATOM 436 C ASP A 31 9.849 -0.886 3.826 1.00 21.34 C ATOM 437 O ASP A 31 10.196 -1.139 2.672 1.00 23.32 O ATOM 438 CB ASP A 31 7.714 -1.767 4.788 1.00 4.21 C ATOM 439 CG ASP A 31 7.121 -2.690 3.742 1.00 24.33 C ATOM 440 OD1 ASP A 31 7.717 -2.812 2.651 1.00 24.04 O ATOM 441 OD2 ASP A 31 6.062 -3.293 4.014 1.00 51.24 O ATOM 0 H ASP A 31 8.218 -0.138 2.121 1.00 2.34 H new ATOM 0 HA ASP A 31 8.400 0.266 4.894 1.00 24.11 H new ATOM 0 HB2 ASP A 31 8.434 -2.321 5.390 1.00 4.21 H new ATOM 0 HB3 ASP A 31 6.925 -1.432 5.462 1.00 4.21 H new ATOM 445 N PRO A 32 10.715 -0.890 4.849 1.00 11.32 N ATOM 446 CA PRO A 32 12.140 -1.194 4.680 1.00 43.45 C ATOM 447 C PRO A 32 12.383 -2.660 4.342 1.00 72.20 C ATOM 448 O PRO A 32 13.474 -3.036 3.911 1.00 74.24 O ATOM 449 CB PRO A 32 12.739 -0.853 6.047 1.00 4.11 C ATOM 450 CG PRO A 32 11.608 -1.002 7.005 1.00 42.23 C ATOM 451 CD PRO A 32 10.372 -0.597 6.251 1.00 12.11 C ATOM 0 HA PRO A 32 12.582 -0.636 3.855 1.00 43.45 H new ATOM 0 HB2 PRO A 32 13.561 -1.524 6.297 1.00 4.11 H new ATOM 0 HB3 PRO A 32 13.139 0.161 6.062 1.00 4.11 H new ATOM 0 HG2 PRO A 32 11.530 -2.030 7.360 1.00 42.23 H new ATOM 0 HG3 PRO A 32 11.754 -0.372 7.882 1.00 42.23 H new ATOM 0 HD2 PRO A 32 9.499 -1.162 6.577 1.00 12.11 H new ATOM 0 HD3 PRO A 32 10.141 0.458 6.396 1.00 12.11 H new ATOM 456 N LYS A 33 11.361 -3.486 4.537 1.00 74.15 N ATOM 457 CA LYS A 33 11.462 -4.912 4.253 1.00 23.12 C ATOM 458 C LYS A 33 11.743 -5.151 2.772 1.00 11.21 C ATOM 459 O LYS A 33 12.587 -5.974 2.416 1.00 31.23 O ATOM 460 CB LYS A 33 10.171 -5.627 4.659 1.00 3.22 C ATOM 461 CG LYS A 33 10.404 -6.862 5.512 1.00 51.11 C ATOM 462 CD LYS A 33 9.728 -8.086 4.918 1.00 65.52 C ATOM 463 CE LYS A 33 9.853 -9.293 5.834 1.00 14.53 C ATOM 464 NZ LYS A 33 8.788 -9.313 6.875 1.00 4.12 N ATOM 0 H LYS A 33 10.451 -3.191 4.891 1.00 74.15 H new ATOM 0 HA LYS A 33 12.291 -5.316 4.834 1.00 23.12 H new ATOM 0 HB2 LYS A 33 9.537 -4.931 5.208 1.00 3.22 H new ATOM 0 HB3 LYS A 33 9.626 -5.914 3.760 1.00 3.22 H new ATOM 0 HG2 LYS A 33 11.475 -7.045 5.604 1.00 51.11 H new ATOM 0 HG3 LYS A 33 10.023 -6.687 6.518 1.00 51.11 H new ATOM 0 HD2 LYS A 33 8.674 -7.871 4.741 1.00 65.52 H new ATOM 0 HD3 LYS A 33 10.174 -8.315 3.950 1.00 65.52 H new ATOM 0 HE2 LYS A 33 9.798 -10.206 5.241 1.00 14.53 H new ATOM 0 HE3 LYS A 33 10.831 -9.284 6.315 1.00 14.53 H new ATOM 0 HZ1 LYS A 33 8.908 -10.151 7.479 1.00 4.12 H new ATOM 0 HZ2 LYS A 33 8.856 -8.454 7.457 1.00 4.12 H new ATOM 0 HZ3 LYS A 33 7.855 -9.348 6.417 1.00 4.12 H new ATOM 474 N LYS A 34 11.034 -4.426 1.915 1.00 31.20 N ATOM 475 CA LYS A 34 11.208 -4.557 0.474 1.00 23.25 C ATOM 476 C LYS A 34 10.830 -3.264 -0.240 1.00 24.24 C ATOM 477 O LYS A 34 9.753 -2.713 -0.019 1.00 23.42 O ATOM 478 CB LYS A 34 10.360 -5.714 -0.061 1.00 20.02 C ATOM 479 CG LYS A 34 11.086 -6.584 -1.073 1.00 2.14 C ATOM 480 CD LYS A 34 10.230 -6.845 -2.300 1.00 73.41 C ATOM 481 CE LYS A 34 9.333 -8.060 -2.106 1.00 2.41 C ATOM 482 NZ LYS A 34 7.998 -7.683 -1.565 1.00 41.21 N ATOM 0 H LYS A 34 10.332 -3.740 2.194 1.00 31.20 H new ATOM 0 HA LYS A 34 12.260 -4.765 0.279 1.00 23.25 H new ATOM 0 HB2 LYS A 34 10.039 -6.335 0.775 1.00 20.02 H new ATOM 0 HB3 LYS A 34 9.459 -5.310 -0.522 1.00 20.02 H new ATOM 0 HG2 LYS A 34 12.014 -6.098 -1.373 1.00 2.14 H new ATOM 0 HG3 LYS A 34 11.358 -7.532 -0.610 1.00 2.14 H new ATOM 0 HD2 LYS A 34 9.617 -5.969 -2.510 1.00 73.41 H new ATOM 0 HD3 LYS A 34 10.872 -7.000 -3.167 1.00 73.41 H new ATOM 0 HE2 LYS A 34 9.207 -8.574 -3.059 1.00 2.41 H new ATOM 0 HE3 LYS A 34 9.815 -8.763 -1.426 1.00 2.41 H new ATOM 0 HZ1 LYS A 34 7.292 -8.387 -1.861 1.00 41.21 H new ATOM 0 HZ2 LYS A 34 8.041 -7.651 -0.526 1.00 41.21 H new ATOM 0 HZ3 LYS A 34 7.727 -6.747 -1.929 1.00 41.21 H new ATOM 492 N GLY A 35 11.724 -2.784 -1.100 1.00 3.31 N ATOM 493 CA GLY A 35 11.464 -1.559 -1.835 1.00 0.13 C ATOM 494 C GLY A 35 11.911 -0.324 -1.078 1.00 70.30 C ATOM 495 O GLY A 35 12.095 -0.367 0.138 1.00 41.13 O ATOM 0 H GLY A 35 12.623 -3.221 -1.301 1.00 3.31 H new ATOM 0 HA2 GLY A 35 11.978 -1.599 -2.795 1.00 0.13 H new ATOM 0 HA3 GLY A 35 10.397 -1.485 -2.047 1.00 0.13 H new ATOM 499 N TRP A 36 12.087 0.777 -1.799 1.00 51.32 N ATOM 500 CA TRP A 36 12.517 2.030 -1.187 1.00 33.44 C ATOM 501 C TRP A 36 11.839 3.221 -1.854 1.00 63.14 C ATOM 502 O TRP A 36 11.833 4.328 -1.314 1.00 3.33 O ATOM 503 CB TRP A 36 14.036 2.173 -1.282 1.00 24.11 C ATOM 504 CG TRP A 36 14.557 2.061 -2.684 1.00 63.22 C ATOM 505 CD1 TRP A 36 14.484 3.010 -3.663 1.00 41.20 C ATOM 506 CD2 TRP A 36 15.227 0.936 -3.262 1.00 72.33 C ATOM 507 NE1 TRP A 36 15.069 2.543 -4.815 1.00 32.12 N ATOM 508 CE2 TRP A 36 15.533 1.273 -4.595 1.00 42.24 C ATOM 509 CE3 TRP A 36 15.600 -0.323 -2.784 1.00 53.03 C ATOM 510 CZ2 TRP A 36 16.193 0.395 -5.451 1.00 45.22 C ATOM 511 CZ3 TRP A 36 16.254 -1.192 -3.635 1.00 33.33 C ATOM 512 CH2 TRP A 36 16.546 -0.830 -4.956 1.00 3.34 C ATOM 0 H TRP A 36 11.939 0.828 -2.807 1.00 51.32 H new ATOM 0 HA TRP A 36 12.227 2.011 -0.137 1.00 33.44 H new ATOM 0 HB2 TRP A 36 14.329 3.138 -0.869 1.00 24.11 H new ATOM 0 HB3 TRP A 36 14.505 1.406 -0.665 1.00 24.11 H new ATOM 0 HD1 TRP A 36 14.033 3.984 -3.549 1.00 41.20 H new ATOM 0 HE1 TRP A 36 15.145 3.058 -5.692 1.00 32.12 H new ATOM 0 HE3 TRP A 36 15.381 -0.611 -1.767 1.00 53.03 H new ATOM 0 HZ2 TRP A 36 16.418 0.672 -6.470 1.00 45.22 H new ATOM 0 HZ3 TRP A 36 16.545 -2.168 -3.276 1.00 33.33 H new ATOM 0 HH2 TRP A 36 17.060 -1.532 -5.596 1.00 3.34 H new