USER MOD reduce.3.24.130724 H: found=0, std=0, add=480, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 481 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 GLN : amide:sc= -2.24 K(o=-2.2,f=-0.74) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.228 USER MOD Single : A 26 ASN : amide:sc= -0.764 X(o=-0.76,f=-0.89) USER MOD Single : A 29 HIS : no HD1:sc= -7.28! C(o=-7.3!,f=-6.1!) USER MOD Single : A 32 SER OG : rot -147:sc= 1.61 USER MOD Single : A 35 SER OG : rot 67:sc= 1.14 USER MOD Single : A 37 GLN : amide:sc= -4.01! C(o=-4!,f=-3.6!) USER MOD Single : A 38 GLN : amide:sc= -7.38! C(o=-7.4!,f=-3.1!) USER MOD Single : A 50 GLN : amide:sc= -1.5 X(o=-1.5,f=-1.4) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N ALA A 3 10.545 5.182 -3.965 1.00 0.00 N ATOM 30 CA ALA A 3 10.496 3.839 -3.433 1.00 0.00 C ATOM 31 C ALA A 3 10.906 3.845 -1.978 1.00 0.00 C ATOM 32 O ALA A 3 12.079 3.708 -1.641 1.00 0.00 O ATOM 33 CB ALA A 3 11.391 2.922 -4.235 1.00 0.00 C ATOM 0 HA ALA A 3 9.474 3.467 -3.506 1.00 0.00 H new ATOM 0 HB1 ALA A 3 11.343 1.914 -3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.058 2.905 -5.273 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.418 3.285 -4.189 1.00 0.00 H new ATOM 39 N VAL A 4 9.927 4.027 -1.130 1.00 0.00 N ATOM 40 CA VAL A 4 10.154 4.088 0.301 1.00 0.00 C ATOM 41 C VAL A 4 9.385 2.983 0.996 1.00 0.00 C ATOM 42 O VAL A 4 8.178 2.837 0.802 1.00 0.00 O ATOM 43 CB VAL A 4 9.718 5.441 0.891 1.00 0.00 C ATOM 44 CG1 VAL A 4 10.200 5.583 2.327 1.00 0.00 C ATOM 45 CG2 VAL A 4 10.212 6.590 0.028 1.00 0.00 C ATOM 0 H VAL A 4 8.951 4.137 -1.405 1.00 0.00 H new ATOM 0 HA VAL A 4 11.225 3.966 0.465 1.00 0.00 H new ATOM 0 HB VAL A 4 8.629 5.476 0.900 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.881 6.546 2.724 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.777 4.782 2.934 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.288 5.522 2.353 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.892 7.536 0.464 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.300 6.564 -0.024 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.798 6.495 -0.976 1.00 0.00 H new ATOM 55 N GLN A 5 10.090 2.189 1.774 1.00 0.00 N ATOM 56 CA GLN A 5 9.476 1.110 2.506 1.00 0.00 C ATOM 57 C GLN A 5 8.511 1.672 3.530 1.00 0.00 C ATOM 58 O GLN A 5 8.911 2.279 4.521 1.00 0.00 O ATOM 59 CB GLN A 5 10.563 0.277 3.192 1.00 0.00 C ATOM 60 CG GLN A 5 10.136 -1.127 3.591 1.00 0.00 C ATOM 61 CD GLN A 5 9.125 -1.158 4.716 1.00 0.00 C ATOM 62 OE1 GLN A 5 9.481 -1.164 5.894 1.00 0.00 O ATOM 63 NE2 GLN A 5 7.854 -1.199 4.356 1.00 0.00 N ATOM 0 H GLN A 5 11.097 2.275 1.914 1.00 0.00 H new ATOM 0 HA GLN A 5 8.921 0.469 1.821 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.421 0.204 2.524 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.898 0.807 4.084 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.714 -1.630 2.721 1.00 0.00 H new ATOM 0 HG3 GLN A 5 11.017 -1.694 3.891 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.604 -1.192 3.367 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.124 -1.237 5.067 1.00 0.00 H new ATOM 72 N VAL A 6 7.237 1.465 3.278 1.00 0.00 N ATOM 73 CA VAL A 6 6.211 1.858 4.218 1.00 0.00 C ATOM 74 C VAL A 6 5.050 0.908 4.148 1.00 0.00 C ATOM 75 O VAL A 6 4.320 0.705 5.115 1.00 0.00 O ATOM 76 CB VAL A 6 5.709 3.292 3.958 1.00 0.00 C ATOM 77 CG1 VAL A 6 4.725 3.344 2.797 1.00 0.00 C ATOM 78 CG2 VAL A 6 5.086 3.846 5.228 1.00 0.00 C ATOM 0 H VAL A 6 6.886 1.025 2.427 1.00 0.00 H new ATOM 0 HA VAL A 6 6.658 1.828 5.212 1.00 0.00 H new ATOM 0 HB VAL A 6 6.560 3.911 3.676 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.395 4.372 2.646 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.212 2.982 1.891 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.863 2.715 3.022 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.730 4.860 5.046 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.248 3.216 5.527 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.832 3.860 6.023 1.00 0.00 H new ATOM 88 N LEU A 7 4.916 0.291 3.010 1.00 0.00 N ATOM 89 CA LEU A 7 3.790 -0.535 2.748 1.00 0.00 C ATOM 90 C LEU A 7 4.297 -1.942 2.580 1.00 0.00 C ATOM 91 O LEU A 7 5.439 -2.132 2.206 1.00 0.00 O ATOM 92 CB LEU A 7 3.099 -0.011 1.485 1.00 0.00 C ATOM 93 CG LEU A 7 1.583 -0.234 1.430 1.00 0.00 C ATOM 94 CD1 LEU A 7 0.966 0.426 0.224 1.00 0.00 C ATOM 95 CD2 LEU A 7 1.212 -1.696 1.433 1.00 0.00 C ATOM 0 H LEU A 7 5.587 0.351 2.244 1.00 0.00 H new ATOM 0 HA LEU A 7 3.060 -0.523 3.557 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.296 1.058 1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.552 -0.490 0.617 1.00 0.00 H new ATOM 0 HG LEU A 7 1.187 0.225 2.336 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.109 0.245 0.220 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.154 1.499 0.261 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.407 0.012 -0.683 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.127 -1.796 1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.654 -2.185 0.565 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.586 -2.164 2.343 1.00 0.00 H new ATOM 107 N LYS A 8 3.503 -2.913 2.948 1.00 0.00 N ATOM 108 CA LYS A 8 3.842 -4.278 2.727 1.00 0.00 C ATOM 109 C LYS A 8 2.568 -5.062 2.550 1.00 0.00 C ATOM 110 O LYS A 8 1.522 -4.686 3.080 1.00 0.00 O ATOM 111 CB LYS A 8 4.660 -4.804 3.900 1.00 0.00 C ATOM 112 CG LYS A 8 3.960 -4.693 5.237 1.00 0.00 C ATOM 113 CD LYS A 8 4.846 -4.019 6.273 1.00 0.00 C ATOM 114 CE LYS A 8 4.697 -2.498 6.264 1.00 0.00 C ATOM 115 NZ LYS A 8 5.391 -1.885 7.427 1.00 0.00 N ATOM 0 H LYS A 8 2.604 -2.771 3.409 1.00 0.00 H new ATOM 0 HA LYS A 8 4.451 -4.382 1.829 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.908 -5.850 3.717 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.601 -4.257 3.948 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.037 -4.125 5.120 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.680 -5.687 5.587 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.597 -4.400 7.263 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.887 -4.281 6.083 1.00 0.00 H new ATOM 0 HE2 LYS A 8 5.107 -2.095 5.338 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.640 -2.233 6.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 5.274 -0.852 7.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.982 -2.254 8.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.403 -2.120 7.390 1.00 0.00 H new ATOM 129 N PHE A 9 2.650 -6.123 1.790 1.00 0.00 N ATOM 130 CA PHE A 9 1.528 -7.010 1.601 1.00 0.00 C ATOM 131 C PHE A 9 1.886 -8.323 2.244 1.00 0.00 C ATOM 132 O PHE A 9 2.518 -9.173 1.622 1.00 0.00 O ATOM 133 CB PHE A 9 1.187 -7.188 0.111 1.00 0.00 C ATOM 134 CG PHE A 9 2.148 -6.529 -0.819 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.458 -6.912 -0.823 1.00 0.00 C ATOM 136 CD2 PHE A 9 1.735 -5.545 -1.699 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.363 -6.339 -1.674 1.00 0.00 C ATOM 138 CE2 PHE A 9 2.634 -4.959 -2.561 1.00 0.00 C ATOM 139 CZ PHE A 9 3.954 -5.357 -2.548 1.00 0.00 C ATOM 0 H PHE A 9 3.493 -6.397 1.285 1.00 0.00 H new ATOM 0 HA PHE A 9 0.634 -6.590 2.063 1.00 0.00 H new ATOM 0 HB2 PHE A 9 1.151 -8.253 -0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.190 -6.788 -0.072 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.787 -7.682 -0.141 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.701 -5.235 -1.710 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.395 -6.656 -1.660 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.307 -4.190 -3.245 1.00 0.00 H new ATOM 0 HZ PHE A 9 4.665 -4.900 -3.221 1.00 0.00 H new ATOM 149 N PRO A 10 1.555 -8.431 3.538 1.00 0.00 N ATOM 150 CA PRO A 10 1.838 -9.571 4.387 1.00 0.00 C ATOM 151 C PRO A 10 1.914 -10.888 3.650 1.00 0.00 C ATOM 152 O PRO A 10 0.899 -11.558 3.474 1.00 0.00 O ATOM 153 CB PRO A 10 0.608 -9.595 5.279 1.00 0.00 C ATOM 154 CG PRO A 10 0.053 -8.204 5.279 1.00 0.00 C ATOM 155 CD PRO A 10 0.862 -7.403 4.309 1.00 0.00 C ATOM 0 HA PRO A 10 2.805 -9.469 4.880 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.128 -10.306 4.905 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.868 -9.908 6.290 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.998 -8.210 4.990 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.107 -7.768 6.277 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.232 -6.779 3.676 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.561 -6.739 4.817 1.00 0.00 H new ATOM 163 N LEU A 11 3.125 -11.305 3.299 1.00 0.00 N ATOM 164 CA LEU A 11 3.318 -12.567 2.594 1.00 0.00 C ATOM 165 C LEU A 11 2.997 -13.720 3.532 1.00 0.00 C ATOM 166 O LEU A 11 2.907 -14.883 3.138 1.00 0.00 O ATOM 167 CB LEU A 11 4.748 -12.661 2.052 1.00 0.00 C ATOM 168 CG LEU A 11 5.891 -12.489 3.059 1.00 0.00 C ATOM 169 CD1 LEU A 11 5.989 -13.679 3.974 1.00 0.00 C ATOM 170 CD2 LEU A 11 7.203 -12.326 2.330 1.00 0.00 C ATOM 0 H LEU A 11 3.985 -10.790 3.490 1.00 0.00 H new ATOM 0 HA LEU A 11 2.643 -12.619 1.740 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.864 -13.633 1.572 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.865 -11.905 1.275 1.00 0.00 H new ATOM 0 HG LEU A 11 5.680 -11.600 3.653 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.808 -13.530 4.678 1.00 0.00 H new ATOM 0 HD12 LEU A 11 5.055 -13.793 4.523 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.176 -14.577 3.385 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.009 -12.204 3.054 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.393 -13.210 1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.156 -11.446 1.688 1.00 0.00 H new ATOM 182 N SER A 12 2.809 -13.341 4.778 1.00 0.00 N ATOM 183 CA SER A 12 2.546 -14.239 5.866 1.00 0.00 C ATOM 184 C SER A 12 1.045 -14.363 6.149 1.00 0.00 C ATOM 185 O SER A 12 0.642 -15.097 7.052 1.00 0.00 O ATOM 186 CB SER A 12 3.251 -13.657 7.087 1.00 0.00 C ATOM 187 OG SER A 12 4.658 -13.629 6.899 1.00 0.00 O ATOM 0 H SER A 12 2.838 -12.362 5.064 1.00 0.00 H new ATOM 0 HA SER A 12 2.906 -15.238 5.621 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.886 -12.647 7.275 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.010 -14.252 7.968 1.00 0.00 H new ATOM 0 HG SER A 12 5.087 -13.250 7.695 1.00 0.00 H new ATOM 193 N VAL A 13 0.209 -13.649 5.389 1.00 0.00 N ATOM 194 CA VAL A 13 -1.226 -13.668 5.646 1.00 0.00 C ATOM 195 C VAL A 13 -1.994 -13.668 4.340 1.00 0.00 C ATOM 196 O VAL A 13 -1.420 -13.773 3.252 1.00 0.00 O ATOM 197 CB VAL A 13 -1.699 -12.463 6.523 1.00 0.00 C ATOM 198 CG1 VAL A 13 -0.675 -12.107 7.579 1.00 0.00 C ATOM 199 CG2 VAL A 13 -2.048 -11.239 5.682 1.00 0.00 C ATOM 0 H VAL A 13 0.498 -13.062 4.606 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.430 -14.582 6.203 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.610 -12.787 7.026 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -1.038 -11.265 8.169 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.512 -12.965 8.232 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.264 -11.834 7.098 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.371 -10.429 6.335 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.170 -10.923 5.118 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.852 -11.490 4.991 1.00 0.00 H new ATOM 209 N ASP A 14 -3.293 -13.545 4.476 1.00 0.00 N ATOM 210 CA ASP A 14 -4.206 -13.441 3.376 1.00 0.00 C ATOM 211 C ASP A 14 -4.160 -12.031 2.783 1.00 0.00 C ATOM 212 O ASP A 14 -5.158 -11.312 2.715 1.00 0.00 O ATOM 213 CB ASP A 14 -5.591 -13.803 3.893 1.00 0.00 C ATOM 214 CG ASP A 14 -6.144 -12.831 4.926 1.00 0.00 C ATOM 215 OD1 ASP A 14 -5.433 -12.518 5.906 1.00 0.00 O ATOM 216 OD2 ASP A 14 -7.313 -12.409 4.784 1.00 0.00 O ATOM 0 H ASP A 14 -3.752 -13.514 5.386 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.934 -14.124 2.571 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -6.280 -13.851 3.050 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.554 -14.800 4.332 1.00 0.00 H new ATOM 221 N LEU A 15 -2.963 -11.664 2.342 1.00 0.00 N ATOM 222 CA LEU A 15 -2.663 -10.351 1.796 1.00 0.00 C ATOM 223 C LEU A 15 -3.521 -9.967 0.606 1.00 0.00 C ATOM 224 O LEU A 15 -3.470 -8.835 0.182 1.00 0.00 O ATOM 225 CB LEU A 15 -1.201 -10.318 1.382 1.00 0.00 C ATOM 226 CG LEU A 15 -0.676 -11.625 0.784 1.00 0.00 C ATOM 227 CD1 LEU A 15 -1.335 -11.939 -0.543 1.00 0.00 C ATOM 228 CD2 LEU A 15 0.807 -11.555 0.601 1.00 0.00 C ATOM 0 H LEU A 15 -2.156 -12.288 2.356 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.882 -9.627 2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.062 -9.519 0.653 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.597 -10.064 2.253 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.921 -12.424 1.484 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.936 -12.874 -0.935 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.411 -12.035 -0.401 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.133 -11.134 -1.249 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.166 -12.492 0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.052 -10.733 -0.072 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.285 -11.389 1.566 1.00 0.00 H new ATOM 240 N ALA A 16 -4.297 -10.893 0.062 1.00 0.00 N ATOM 241 CA ALA A 16 -5.138 -10.591 -1.092 1.00 0.00 C ATOM 242 C ALA A 16 -6.053 -9.412 -0.795 1.00 0.00 C ATOM 243 O ALA A 16 -6.490 -8.710 -1.705 1.00 0.00 O ATOM 244 CB ALA A 16 -5.940 -11.816 -1.483 1.00 0.00 C ATOM 0 H ALA A 16 -4.363 -11.854 0.397 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.499 -10.314 -1.931 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.565 -11.582 -2.345 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.261 -12.630 -1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.572 -12.119 -0.648 1.00 0.00 H new ATOM 250 N GLY A 17 -6.304 -9.177 0.486 1.00 0.00 N ATOM 251 CA GLY A 17 -7.062 -8.020 0.883 1.00 0.00 C ATOM 252 C GLY A 17 -6.274 -6.734 0.715 1.00 0.00 C ATOM 253 O GLY A 17 -6.822 -5.719 0.300 1.00 0.00 O ATOM 0 H GLY A 17 -5.993 -9.772 1.254 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.975 -7.965 0.290 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.364 -8.126 1.925 1.00 0.00 H new ATOM 257 N PHE A 18 -4.982 -6.763 1.027 1.00 0.00 N ATOM 258 CA PHE A 18 -4.174 -5.555 0.945 1.00 0.00 C ATOM 259 C PHE A 18 -3.417 -5.462 -0.371 1.00 0.00 C ATOM 260 O PHE A 18 -3.466 -4.440 -1.047 1.00 0.00 O ATOM 261 CB PHE A 18 -3.186 -5.450 2.092 1.00 0.00 C ATOM 262 CG PHE A 18 -2.769 -4.029 2.337 1.00 0.00 C ATOM 263 CD1 PHE A 18 -3.295 -3.008 1.557 1.00 0.00 C ATOM 264 CD2 PHE A 18 -1.886 -3.706 3.352 1.00 0.00 C ATOM 265 CE1 PHE A 18 -2.947 -1.698 1.784 1.00 0.00 C ATOM 266 CE2 PHE A 18 -1.529 -2.390 3.577 1.00 0.00 C ATOM 267 CZ PHE A 18 -2.062 -1.386 2.790 1.00 0.00 C ATOM 0 H PHE A 18 -4.480 -7.596 1.334 1.00 0.00 H new ATOM 0 HA PHE A 18 -4.878 -4.725 1.008 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.635 -5.859 2.997 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.306 -6.055 1.871 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.986 -3.246 0.762 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.473 -4.487 3.973 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.368 -0.914 1.173 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.834 -2.146 4.367 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.784 -0.357 2.965 1.00 0.00 H new ATOM 277 N VAL A 19 -2.704 -6.518 -0.729 1.00 0.00 N ATOM 278 CA VAL A 19 -1.945 -6.523 -1.963 1.00 0.00 C ATOM 279 C VAL A 19 -2.909 -6.309 -3.105 1.00 0.00 C ATOM 280 O VAL A 19 -2.593 -5.681 -4.097 1.00 0.00 O ATOM 281 CB VAL A 19 -1.186 -7.860 -2.187 1.00 0.00 C ATOM 282 CG1 VAL A 19 -2.118 -8.987 -2.615 1.00 0.00 C ATOM 283 CG2 VAL A 19 -0.082 -7.691 -3.216 1.00 0.00 C ATOM 0 H VAL A 19 -2.637 -7.377 -0.184 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.199 -5.731 -1.909 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.746 -8.134 -1.228 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.542 -9.901 -2.759 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.870 -9.150 -1.843 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.610 -8.717 -3.549 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.434 -8.641 -3.355 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.514 -7.371 -4.164 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.627 -6.940 -2.869 1.00 0.00 H new ATOM 293 N GLY A 20 -4.100 -6.842 -2.910 1.00 0.00 N ATOM 294 CA GLY A 20 -5.184 -6.638 -3.837 1.00 0.00 C ATOM 295 C GLY A 20 -5.663 -5.217 -3.784 1.00 0.00 C ATOM 296 O GLY A 20 -5.904 -4.615 -4.813 1.00 0.00 O ATOM 0 H GLY A 20 -4.337 -7.425 -2.107 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.856 -6.879 -4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.006 -7.314 -3.599 1.00 0.00 H new ATOM 300 N LEU A 21 -5.714 -4.665 -2.580 1.00 0.00 N ATOM 301 CA LEU A 21 -6.226 -3.321 -2.353 1.00 0.00 C ATOM 302 C LEU A 21 -5.505 -2.304 -3.229 1.00 0.00 C ATOM 303 O LEU A 21 -6.131 -1.560 -3.975 1.00 0.00 O ATOM 304 CB LEU A 21 -6.074 -2.960 -0.870 1.00 0.00 C ATOM 305 CG LEU A 21 -6.661 -1.613 -0.432 1.00 0.00 C ATOM 306 CD1 LEU A 21 -7.033 -1.663 1.040 1.00 0.00 C ATOM 307 CD2 LEU A 21 -5.667 -0.480 -0.675 1.00 0.00 C ATOM 0 H LEU A 21 -5.401 -5.137 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.282 -3.298 -2.623 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.543 -3.746 -0.277 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.012 -2.966 -0.624 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.555 -1.421 -1.026 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.449 -0.702 1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.773 -2.446 1.202 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.144 -1.876 1.633 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.107 0.465 -0.356 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.756 -0.667 -0.106 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.427 -0.428 -1.737 1.00 0.00 H new ATOM 319 N LEU A 22 -4.184 -2.274 -3.175 1.00 0.00 N ATOM 320 CA LEU A 22 -3.473 -1.271 -3.934 1.00 0.00 C ATOM 321 C LEU A 22 -3.216 -1.714 -5.356 1.00 0.00 C ATOM 322 O LEU A 22 -2.998 -0.899 -6.257 1.00 0.00 O ATOM 323 CB LEU A 22 -2.193 -0.817 -3.272 1.00 0.00 C ATOM 324 CG LEU A 22 -1.225 -1.848 -2.660 1.00 0.00 C ATOM 325 CD1 LEU A 22 -1.540 -2.102 -1.198 1.00 0.00 C ATOM 326 CD2 LEU A 22 -1.194 -3.157 -3.415 1.00 0.00 C ATOM 0 H LEU A 22 -3.602 -2.911 -2.632 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.135 -0.405 -3.963 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.631 -0.247 -4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.469 -0.123 -2.478 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.233 -1.404 -2.742 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.839 -2.834 -0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.451 -1.170 -0.639 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.556 -2.485 -1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.493 -3.839 -2.933 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.190 -3.600 -3.415 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.877 -2.977 -4.442 1.00 0.00 H new ATOM 338 N ARG A 23 -3.198 -3.010 -5.534 1.00 0.00 N ATOM 339 CA ARG A 23 -3.204 -3.609 -6.860 1.00 0.00 C ATOM 340 C ARG A 23 -4.399 -3.073 -7.634 1.00 0.00 C ATOM 341 O ARG A 23 -4.359 -2.875 -8.847 1.00 0.00 O ATOM 342 CB ARG A 23 -3.303 -5.112 -6.687 1.00 0.00 C ATOM 343 CG ARG A 23 -3.844 -5.882 -7.868 1.00 0.00 C ATOM 344 CD ARG A 23 -5.292 -6.225 -7.636 1.00 0.00 C ATOM 345 NE ARG A 23 -5.834 -7.092 -8.677 1.00 0.00 N ATOM 346 CZ ARG A 23 -5.838 -8.423 -8.609 1.00 0.00 C ATOM 347 NH1 ARG A 23 -5.336 -9.036 -7.546 1.00 0.00 N ATOM 348 NH2 ARG A 23 -6.354 -9.138 -9.598 1.00 0.00 N ATOM 0 H ARG A 23 -3.179 -3.686 -4.770 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.297 -3.366 -7.413 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.310 -5.497 -6.452 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.937 -5.317 -5.824 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.743 -5.289 -8.777 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.264 -6.793 -8.016 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.395 -6.716 -6.668 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.877 -5.306 -7.591 1.00 0.00 H new ATOM 0 HE ARG A 23 -6.234 -6.653 -9.506 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -4.946 -8.489 -6.779 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.340 -10.055 -7.496 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.749 -8.670 -10.414 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.356 -10.157 -9.544 1.00 0.00 H new ATOM 362 N ARG A 24 -5.444 -2.821 -6.876 1.00 0.00 N ATOM 363 CA ARG A 24 -6.694 -2.303 -7.375 1.00 0.00 C ATOM 364 C ARG A 24 -6.615 -0.798 -7.562 1.00 0.00 C ATOM 365 O ARG A 24 -7.278 -0.228 -8.424 1.00 0.00 O ATOM 366 CB ARG A 24 -7.762 -2.633 -6.357 1.00 0.00 C ATOM 367 CG ARG A 24 -8.162 -4.101 -6.339 1.00 0.00 C ATOM 368 CD ARG A 24 -8.683 -4.531 -7.693 1.00 0.00 C ATOM 369 NE ARG A 24 -9.872 -3.770 -8.072 1.00 0.00 N ATOM 370 CZ ARG A 24 -10.231 -3.519 -9.329 1.00 0.00 C ATOM 371 NH1 ARG A 24 -9.510 -3.980 -10.342 1.00 0.00 N ATOM 372 NH2 ARG A 24 -11.319 -2.803 -9.577 1.00 0.00 N ATOM 0 H ARG A 24 -5.445 -2.976 -5.868 1.00 0.00 H new ATOM 0 HA ARG A 24 -6.923 -2.750 -8.343 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.406 -2.351 -5.366 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.645 -2.028 -6.562 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.304 -4.713 -6.063 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -8.928 -4.265 -5.581 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -7.906 -4.393 -8.444 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.921 -5.595 -7.672 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.465 -3.408 -7.325 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -8.672 -4.533 -10.162 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -9.794 -3.782 -11.302 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.881 -2.445 -8.805 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.594 -2.611 -10.540 1.00 0.00 H new ATOM 386 N LEU A 25 -5.771 -0.173 -6.753 1.00 0.00 N ATOM 387 CA LEU A 25 -5.627 1.269 -6.742 1.00 0.00 C ATOM 388 C LEU A 25 -4.993 1.749 -8.049 1.00 0.00 C ATOM 389 O LEU A 25 -5.388 2.784 -8.589 1.00 0.00 O ATOM 390 CB LEU A 25 -4.803 1.661 -5.502 1.00 0.00 C ATOM 391 CG LEU A 25 -4.449 3.140 -5.320 1.00 0.00 C ATOM 392 CD1 LEU A 25 -3.222 3.499 -6.138 1.00 0.00 C ATOM 393 CD2 LEU A 25 -5.625 4.042 -5.666 1.00 0.00 C ATOM 0 H LEU A 25 -5.168 -0.655 -6.087 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.600 1.757 -6.677 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.352 1.337 -4.618 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.872 1.094 -5.525 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.217 3.302 -4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.986 4.554 -5.996 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.378 2.891 -5.813 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.420 3.310 -7.193 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.338 5.084 -5.525 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.913 3.882 -6.705 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.468 3.807 -5.016 1.00 0.00 H new ATOM 405 N ASN A 26 -4.051 0.951 -8.568 1.00 0.00 N ATOM 406 CA ASN A 26 -3.281 1.294 -9.765 1.00 0.00 C ATOM 407 C ASN A 26 -2.045 0.401 -9.876 1.00 0.00 C ATOM 408 O ASN A 26 -1.403 0.361 -10.923 1.00 0.00 O ATOM 409 CB ASN A 26 -2.836 2.770 -9.749 1.00 0.00 C ATOM 410 CG ASN A 26 -2.155 3.206 -11.039 1.00 0.00 C ATOM 411 OD1 ASN A 26 -2.458 2.706 -12.122 1.00 0.00 O ATOM 412 ND2 ASN A 26 -1.238 4.156 -10.933 1.00 0.00 N ATOM 0 H ASN A 26 -3.803 0.047 -8.166 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.931 1.136 -10.625 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -3.706 3.403 -9.573 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.153 2.928 -8.914 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.757 4.496 -11.766 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.013 4.547 -10.018 1.00 0.00 H new ATOM 419 N VAL A 27 -1.757 -0.353 -8.808 1.00 0.00 N ATOM 420 CA VAL A 27 -0.516 -1.138 -8.682 1.00 0.00 C ATOM 421 C VAL A 27 0.685 -0.456 -9.378 1.00 0.00 C ATOM 422 O VAL A 27 1.265 -0.959 -10.341 1.00 0.00 O ATOM 423 CB VAL A 27 -0.713 -2.612 -9.166 1.00 0.00 C ATOM 424 CG1 VAL A 27 -1.140 -2.690 -10.630 1.00 0.00 C ATOM 425 CG2 VAL A 27 0.535 -3.451 -8.924 1.00 0.00 C ATOM 0 H VAL A 27 -2.378 -0.438 -8.003 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.275 -1.177 -7.620 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.524 -3.027 -8.568 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -1.264 -3.734 -10.918 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.085 -2.163 -10.762 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.377 -2.229 -11.257 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.362 -4.469 -9.272 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.375 -3.019 -9.468 1.00 0.00 H new ATOM 0 HG23 VAL A 27 0.762 -3.466 -7.858 1.00 0.00 H new ATOM 435 N PRO A 28 1.051 0.731 -8.871 1.00 0.00 N ATOM 436 CA PRO A 28 2.143 1.552 -9.398 1.00 0.00 C ATOM 437 C PRO A 28 3.410 1.477 -8.548 1.00 0.00 C ATOM 438 O PRO A 28 4.203 2.418 -8.511 1.00 0.00 O ATOM 439 CB PRO A 28 1.527 2.928 -9.232 1.00 0.00 C ATOM 440 CG PRO A 28 0.878 2.841 -7.887 1.00 0.00 C ATOM 441 CD PRO A 28 0.375 1.427 -7.760 1.00 0.00 C ATOM 0 HA PRO A 28 2.458 1.261 -10.400 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.280 3.715 -9.267 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.803 3.144 -10.017 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.589 3.075 -7.095 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.059 3.556 -7.802 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.634 0.992 -6.795 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.710 1.375 -7.852 1.00 0.00 H new ATOM 449 N HIS A 29 3.598 0.363 -7.867 1.00 0.00 N ATOM 450 CA HIS A 29 4.533 0.319 -6.751 1.00 0.00 C ATOM 451 C HIS A 29 5.663 -0.670 -6.935 1.00 0.00 C ATOM 452 O HIS A 29 5.674 -1.473 -7.864 1.00 0.00 O ATOM 453 CB HIS A 29 3.785 -0.032 -5.475 1.00 0.00 C ATOM 454 CG HIS A 29 2.962 -1.290 -5.588 1.00 0.00 C ATOM 455 ND1 HIS A 29 1.583 -1.291 -5.618 1.00 0.00 N ATOM 456 CD2 HIS A 29 3.336 -2.591 -5.686 1.00 0.00 C ATOM 457 CE1 HIS A 29 1.149 -2.536 -5.730 1.00 0.00 C ATOM 458 NE2 HIS A 29 2.192 -3.339 -5.774 1.00 0.00 N ATOM 0 H HIS A 29 3.122 -0.518 -8.062 1.00 0.00 H new ATOM 0 HA HIS A 29 4.982 1.311 -6.695 1.00 0.00 H new ATOM 0 HB2 HIS A 29 4.503 -0.148 -4.663 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.131 0.798 -5.206 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.348 -2.967 -5.693 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.114 -2.842 -5.777 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.154 -4.355 -5.860 1.00 0.00 H new ATOM 467 N ARG A 30 6.606 -0.597 -6.008 1.00 0.00 N ATOM 468 CA ARG A 30 7.690 -1.557 -5.932 1.00 0.00 C ATOM 469 C ARG A 30 7.357 -2.676 -4.946 1.00 0.00 C ATOM 470 O ARG A 30 6.950 -2.407 -3.821 1.00 0.00 O ATOM 471 CB ARG A 30 8.967 -0.849 -5.494 1.00 0.00 C ATOM 472 CG ARG A 30 10.095 -1.798 -5.156 1.00 0.00 C ATOM 473 CD ARG A 30 11.292 -1.053 -4.599 1.00 0.00 C ATOM 474 NE ARG A 30 11.816 -0.072 -5.555 1.00 0.00 N ATOM 475 CZ ARG A 30 13.115 0.139 -5.771 1.00 0.00 C ATOM 476 NH1 ARG A 30 14.029 -0.571 -5.120 1.00 0.00 N ATOM 477 NH2 ARG A 30 13.497 1.056 -6.651 1.00 0.00 N ATOM 0 H ARG A 30 6.639 0.128 -5.291 1.00 0.00 H new ATOM 0 HA ARG A 30 7.833 -1.999 -6.918 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.293 -0.178 -6.289 1.00 0.00 H new ATOM 0 HB3 ARG A 30 8.750 -0.230 -4.624 1.00 0.00 H new ATOM 0 HG2 ARG A 30 9.750 -2.532 -4.428 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.390 -2.349 -6.049 1.00 0.00 H new ATOM 0 HD2 ARG A 30 11.008 -0.546 -3.677 1.00 0.00 H new ATOM 0 HD3 ARG A 30 12.076 -1.765 -4.342 1.00 0.00 H new ATOM 0 HE ARG A 30 11.146 0.483 -6.087 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.739 -1.283 -4.450 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.021 -0.404 -5.290 1.00 0.00 H new ATOM 0 HH21 ARG A 30 12.798 1.597 -7.160 1.00 0.00 H new ATOM 0 HH22 ARG A 30 14.490 1.220 -6.818 1.00 0.00 H new ATOM 491 N VAL A 31 7.507 -3.918 -5.394 1.00 0.00 N ATOM 492 CA VAL A 31 7.362 -5.090 -4.534 1.00 0.00 C ATOM 493 C VAL A 31 8.726 -5.692 -4.216 1.00 0.00 C ATOM 494 O VAL A 31 9.538 -5.936 -5.110 1.00 0.00 O ATOM 495 CB VAL A 31 6.484 -6.178 -5.192 1.00 0.00 C ATOM 496 CG1 VAL A 31 6.371 -7.414 -4.297 1.00 0.00 C ATOM 497 CG2 VAL A 31 5.111 -5.622 -5.522 1.00 0.00 C ATOM 0 H VAL A 31 7.733 -4.142 -6.363 1.00 0.00 H new ATOM 0 HA VAL A 31 6.878 -4.753 -3.618 1.00 0.00 H new ATOM 0 HB VAL A 31 6.964 -6.486 -6.121 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.747 -8.162 -4.787 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.364 -7.828 -4.121 1.00 0.00 H new ATOM 0 HG13 VAL A 31 5.921 -7.134 -3.345 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.505 -6.401 -5.985 1.00 0.00 H new ATOM 0 HG22 VAL A 31 4.627 -5.281 -4.607 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.214 -4.784 -6.212 1.00 0.00 H new ATOM 507 N SER A 32 8.972 -5.895 -2.939 1.00 0.00 N ATOM 508 CA SER A 32 10.179 -6.550 -2.471 1.00 0.00 C ATOM 509 C SER A 32 9.826 -7.482 -1.314 1.00 0.00 C ATOM 510 O SER A 32 8.653 -7.812 -1.121 1.00 0.00 O ATOM 511 CB SER A 32 11.191 -5.493 -2.020 1.00 0.00 C ATOM 512 OG SER A 32 10.740 -4.820 -0.859 1.00 0.00 O ATOM 0 H SER A 32 8.339 -5.610 -2.192 1.00 0.00 H new ATOM 0 HA SER A 32 10.623 -7.136 -3.276 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.152 -5.967 -1.820 1.00 0.00 H new ATOM 0 HB3 SER A 32 11.352 -4.773 -2.822 1.00 0.00 H new ATOM 0 HG SER A 32 11.055 -3.892 -0.876 1.00 0.00 H new ATOM 518 N GLU A 33 10.829 -7.937 -0.579 1.00 0.00 N ATOM 519 CA GLU A 33 10.604 -8.696 0.646 1.00 0.00 C ATOM 520 C GLU A 33 11.516 -8.175 1.743 1.00 0.00 C ATOM 521 O GLU A 33 12.716 -8.462 1.745 1.00 0.00 O ATOM 522 CB GLU A 33 10.876 -10.187 0.444 1.00 0.00 C ATOM 523 CG GLU A 33 10.003 -10.856 -0.600 1.00 0.00 C ATOM 524 CD GLU A 33 10.203 -12.355 -0.628 1.00 0.00 C ATOM 525 OE1 GLU A 33 11.367 -12.804 -0.612 1.00 0.00 O ATOM 526 OE2 GLU A 33 9.198 -13.095 -0.663 1.00 0.00 O ATOM 0 H GLU A 33 11.812 -7.794 -0.809 1.00 0.00 H new ATOM 0 HA GLU A 33 9.558 -8.571 0.926 1.00 0.00 H new ATOM 0 HB2 GLU A 33 11.921 -10.317 0.161 1.00 0.00 H new ATOM 0 HB3 GLU A 33 10.738 -10.700 1.396 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.956 -10.634 -0.394 1.00 0.00 H new ATOM 0 HG3 GLU A 33 10.230 -10.441 -1.582 1.00 0.00 H new ATOM 533 N GLU A 34 10.969 -7.406 2.671 1.00 0.00 N ATOM 534 CA GLU A 34 11.786 -6.874 3.749 1.00 0.00 C ATOM 535 C GLU A 34 11.327 -7.438 5.087 1.00 0.00 C ATOM 536 O GLU A 34 10.126 -7.540 5.344 1.00 0.00 O ATOM 537 CB GLU A 34 11.790 -5.330 3.736 1.00 0.00 C ATOM 538 CG GLU A 34 10.580 -4.644 4.365 1.00 0.00 C ATOM 539 CD GLU A 34 10.627 -4.573 5.879 1.00 0.00 C ATOM 540 OE1 GLU A 34 11.728 -4.382 6.437 1.00 0.00 O ATOM 541 OE2 GLU A 34 9.566 -4.712 6.520 1.00 0.00 O ATOM 0 H GLU A 34 9.985 -7.141 2.701 1.00 0.00 H new ATOM 0 HA GLU A 34 12.818 -7.190 3.595 1.00 0.00 H new ATOM 0 HB2 GLU A 34 12.685 -4.986 4.254 1.00 0.00 H new ATOM 0 HB3 GLU A 34 11.872 -4.997 2.701 1.00 0.00 H new ATOM 0 HG2 GLU A 34 10.501 -3.632 3.967 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.677 -5.176 4.065 1.00 0.00 H new ATOM 548 N SER A 35 12.296 -7.867 5.893 1.00 0.00 N ATOM 549 CA SER A 35 12.059 -8.376 7.247 1.00 0.00 C ATOM 550 C SER A 35 11.350 -9.733 7.261 1.00 0.00 C ATOM 551 O SER A 35 11.618 -10.567 8.125 1.00 0.00 O ATOM 552 CB SER A 35 11.289 -7.353 8.083 1.00 0.00 C ATOM 553 OG SER A 35 12.082 -6.193 8.307 1.00 0.00 O ATOM 0 H SER A 35 13.280 -7.872 5.624 1.00 0.00 H new ATOM 0 HA SER A 35 13.040 -8.534 7.695 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.367 -7.077 7.571 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.004 -7.795 9.037 1.00 0.00 H new ATOM 0 HG SER A 35 12.232 -5.730 7.456 1.00 0.00 H new ATOM 559 N GLY A 36 10.464 -9.959 6.308 1.00 0.00 N ATOM 560 CA GLY A 36 9.729 -11.195 6.268 1.00 0.00 C ATOM 561 C GLY A 36 8.338 -11.023 5.724 1.00 0.00 C ATOM 562 O GLY A 36 7.518 -11.928 5.819 1.00 0.00 O ATOM 0 H GLY A 36 10.242 -9.303 5.559 1.00 0.00 H new ATOM 0 HA2 GLY A 36 10.269 -11.915 5.653 1.00 0.00 H new ATOM 0 HA3 GLY A 36 9.673 -11.613 7.273 1.00 0.00 H new ATOM 566 N GLN A 37 8.054 -9.856 5.174 1.00 0.00 N ATOM 567 CA GLN A 37 6.840 -9.665 4.415 1.00 0.00 C ATOM 568 C GLN A 37 7.173 -9.034 3.089 1.00 0.00 C ATOM 569 O GLN A 37 8.212 -8.395 2.939 1.00 0.00 O ATOM 570 CB GLN A 37 5.803 -8.840 5.187 1.00 0.00 C ATOM 571 CG GLN A 37 5.185 -9.634 6.329 1.00 0.00 C ATOM 572 CD GLN A 37 3.948 -8.990 6.904 1.00 0.00 C ATOM 573 OE1 GLN A 37 3.047 -9.679 7.377 1.00 0.00 O ATOM 574 NE2 GLN A 37 3.893 -7.675 6.873 1.00 0.00 N ATOM 0 H GLN A 37 8.649 -9.030 5.241 1.00 0.00 H new ATOM 0 HA GLN A 37 6.385 -10.640 4.240 1.00 0.00 H new ATOM 0 HB2 GLN A 37 6.276 -7.941 5.583 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.018 -8.513 4.505 1.00 0.00 H new ATOM 0 HG2 GLN A 37 4.934 -10.633 5.973 1.00 0.00 H new ATOM 0 HG3 GLN A 37 5.925 -9.754 7.120 1.00 0.00 H new ATOM 0 HE21 GLN A 37 4.664 -7.142 6.471 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.080 -7.190 7.251 1.00 0.00 H new ATOM 583 N GLN A 38 6.324 -9.277 2.112 1.00 0.00 N ATOM 584 CA GLN A 38 6.462 -8.651 0.833 1.00 0.00 C ATOM 585 C GLN A 38 6.161 -7.207 1.025 1.00 0.00 C ATOM 586 O GLN A 38 5.212 -6.867 1.712 1.00 0.00 O ATOM 587 CB GLN A 38 5.478 -9.243 -0.158 1.00 0.00 C ATOM 588 CG GLN A 38 5.576 -10.742 -0.363 1.00 0.00 C ATOM 589 CD GLN A 38 4.308 -11.280 -0.984 1.00 0.00 C ATOM 590 OE1 GLN A 38 4.334 -12.226 -1.772 1.00 0.00 O ATOM 591 NE2 GLN A 38 3.179 -10.709 -0.589 1.00 0.00 N ATOM 0 H GLN A 38 5.528 -9.910 2.190 1.00 0.00 H new ATOM 0 HA GLN A 38 7.468 -8.803 0.441 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.468 -9.005 0.175 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.620 -8.753 -1.121 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.427 -10.971 -1.005 1.00 0.00 H new ATOM 0 HG3 GLN A 38 5.756 -11.234 0.593 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.205 -9.927 0.066 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.284 -11.051 -0.940 1.00 0.00 H new ATOM 600 N VAL A 39 6.959 -6.364 0.449 1.00 0.00 N ATOM 601 CA VAL A 39 6.913 -4.989 0.809 1.00 0.00 C ATOM 602 C VAL A 39 6.846 -4.075 -0.387 1.00 0.00 C ATOM 603 O VAL A 39 7.505 -4.268 -1.394 1.00 0.00 O ATOM 604 CB VAL A 39 8.079 -4.677 1.744 1.00 0.00 C ATOM 605 CG1 VAL A 39 8.197 -3.207 2.018 1.00 0.00 C ATOM 606 CG2 VAL A 39 7.821 -5.439 3.009 1.00 0.00 C ATOM 0 H VAL A 39 7.644 -6.605 -0.267 1.00 0.00 H new ATOM 0 HA VAL A 39 5.984 -4.796 1.346 1.00 0.00 H new ATOM 0 HB VAL A 39 9.024 -4.972 1.287 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.039 -3.028 2.687 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.359 -2.674 1.081 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.280 -2.849 2.485 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.628 -5.252 3.717 1.00 0.00 H new ATOM 0 HG22 VAL A 39 6.875 -5.115 3.443 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.772 -6.505 2.788 1.00 0.00 H new ATOM 616 N LEU A 40 6.016 -3.085 -0.228 1.00 0.00 N ATOM 617 CA LEU A 40 5.621 -2.193 -1.273 1.00 0.00 C ATOM 618 C LEU A 40 6.130 -0.803 -0.958 1.00 0.00 C ATOM 619 O LEU A 40 5.962 -0.294 0.151 1.00 0.00 O ATOM 620 CB LEU A 40 4.109 -2.260 -1.343 1.00 0.00 C ATOM 621 CG LEU A 40 3.393 -1.369 -2.361 1.00 0.00 C ATOM 622 CD1 LEU A 40 1.921 -1.703 -2.367 1.00 0.00 C ATOM 623 CD2 LEU A 40 3.575 0.107 -2.068 1.00 0.00 C ATOM 0 H LEU A 40 5.580 -2.871 0.669 1.00 0.00 H new ATOM 0 HA LEU A 40 6.039 -2.465 -2.242 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.831 -3.293 -1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.719 -2.017 -0.355 1.00 0.00 H new ATOM 0 HG LEU A 40 3.836 -1.564 -3.338 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.407 -1.070 -3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.787 -2.750 -2.640 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.505 -1.530 -1.375 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.048 0.695 -2.819 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.172 0.334 -1.081 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.636 0.355 -2.093 1.00 0.00 H new ATOM 635 N TRP A 41 6.768 -0.202 -1.932 1.00 0.00 N ATOM 636 CA TRP A 41 7.395 1.079 -1.725 1.00 0.00 C ATOM 637 C TRP A 41 6.906 2.062 -2.794 1.00 0.00 C ATOM 638 O TRP A 41 7.299 1.930 -3.956 1.00 0.00 O ATOM 639 CB TRP A 41 8.940 0.960 -1.850 1.00 0.00 C ATOM 640 CG TRP A 41 9.554 -0.241 -1.179 1.00 0.00 C ATOM 641 CD1 TRP A 41 9.046 -1.491 -1.168 1.00 0.00 C ATOM 642 CD2 TRP A 41 10.808 -0.326 -0.484 1.00 0.00 C ATOM 643 NE1 TRP A 41 9.842 -2.336 -0.470 1.00 0.00 N ATOM 644 CE2 TRP A 41 10.940 -1.655 -0.045 1.00 0.00 C ATOM 645 CE3 TRP A 41 11.819 0.584 -0.167 1.00 0.00 C ATOM 646 CZ2 TRP A 41 12.029 -2.101 0.683 1.00 0.00 C ATOM 647 CZ3 TRP A 41 12.911 0.136 0.556 1.00 0.00 C ATOM 648 CH2 TRP A 41 13.006 -1.195 0.975 1.00 0.00 C ATOM 0 H TRP A 41 6.866 -0.579 -2.875 1.00 0.00 H new ATOM 0 HA TRP A 41 7.135 1.430 -0.726 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.201 0.936 -2.908 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.391 1.859 -1.431 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.125 -1.780 -1.652 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.649 -3.322 -0.292 1.00 0.00 H new ATOM 0 HE3 TRP A 41 11.750 1.616 -0.479 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.103 -3.128 1.008 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 13.704 0.827 0.801 1.00 0.00 H new ATOM 0 HH2 TRP A 41 13.870 -1.512 1.541 1.00 0.00 H new ATOM 659 N VAL A 42 6.005 2.994 -2.453 1.00 0.00 N ATOM 660 CA VAL A 42 5.742 4.112 -3.379 1.00 0.00 C ATOM 661 C VAL A 42 5.604 5.530 -2.782 1.00 0.00 C ATOM 662 O VAL A 42 5.178 6.425 -3.514 1.00 0.00 O ATOM 663 CB VAL A 42 4.474 3.925 -4.228 1.00 0.00 C ATOM 664 CG1 VAL A 42 4.779 3.118 -5.458 1.00 0.00 C ATOM 665 CG2 VAL A 42 3.352 3.295 -3.429 1.00 0.00 C ATOM 0 H VAL A 42 5.467 3.003 -1.586 1.00 0.00 H new ATOM 0 HA VAL A 42 6.664 4.064 -3.958 1.00 0.00 H new ATOM 0 HB VAL A 42 4.133 4.913 -4.538 1.00 0.00 H new ATOM 0 HG11 VAL A 42 3.870 2.995 -6.047 1.00 0.00 H new ATOM 0 HG12 VAL A 42 5.531 3.634 -6.054 1.00 0.00 H new ATOM 0 HG13 VAL A 42 5.157 2.138 -5.166 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.474 3.179 -4.064 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.668 2.317 -3.066 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.105 3.934 -2.581 1.00 0.00 H new ATOM 675 N PRO A 43 5.926 5.820 -1.509 1.00 0.00 N ATOM 676 CA PRO A 43 5.802 7.172 -0.997 1.00 0.00 C ATOM 677 C PRO A 43 7.115 7.950 -0.973 1.00 0.00 C ATOM 678 O PRO A 43 7.989 7.756 -1.818 1.00 0.00 O ATOM 679 CB PRO A 43 5.374 6.863 0.410 1.00 0.00 C ATOM 680 CG PRO A 43 6.298 5.784 0.790 1.00 0.00 C ATOM 681 CD PRO A 43 6.332 4.913 -0.421 1.00 0.00 C ATOM 0 HA PRO A 43 5.142 7.799 -1.596 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.470 7.730 1.064 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.333 6.542 0.457 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.287 6.170 1.035 1.00 0.00 H new ATOM 0 HG3 PRO A 43 5.943 5.241 1.666 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.327 4.502 -0.592 1.00 0.00 H new ATOM 0 HD3 PRO A 43 5.650 4.068 -0.327 1.00 0.00 H new ATOM 689 N ASP A 44 7.221 8.834 0.014 1.00 0.00 N ATOM 690 CA ASP A 44 8.451 9.582 0.275 1.00 0.00 C ATOM 691 C ASP A 44 8.837 9.431 1.743 1.00 0.00 C ATOM 692 O ASP A 44 9.715 8.650 2.082 1.00 0.00 O ATOM 693 CB ASP A 44 8.310 11.075 -0.065 1.00 0.00 C ATOM 694 CG ASP A 44 8.072 11.352 -1.539 1.00 0.00 C ATOM 695 OD1 ASP A 44 8.991 11.131 -2.353 1.00 0.00 O ATOM 696 OD2 ASP A 44 6.964 11.808 -1.889 1.00 0.00 O ATOM 0 H ASP A 44 6.459 9.054 0.656 1.00 0.00 H new ATOM 0 HA ASP A 44 9.228 9.170 -0.369 1.00 0.00 H new ATOM 0 HB2 ASP A 44 7.484 11.492 0.511 1.00 0.00 H new ATOM 0 HB3 ASP A 44 9.214 11.596 0.251 1.00 0.00 H new ATOM 701 N GLU A 45 8.175 10.178 2.621 1.00 0.00 N ATOM 702 CA GLU A 45 8.420 10.046 4.057 1.00 0.00 C ATOM 703 C GLU A 45 7.136 10.247 4.845 1.00 0.00 C ATOM 704 O GLU A 45 6.587 9.305 5.414 1.00 0.00 O ATOM 705 CB GLU A 45 9.456 11.067 4.537 1.00 0.00 C ATOM 706 CG GLU A 45 10.715 11.116 3.712 1.00 0.00 C ATOM 707 CD GLU A 45 11.424 12.442 3.837 1.00 0.00 C ATOM 708 OE1 GLU A 45 10.924 13.434 3.275 1.00 0.00 O ATOM 709 OE2 GLU A 45 12.472 12.505 4.513 1.00 0.00 O ATOM 0 H GLU A 45 7.473 10.874 2.370 1.00 0.00 H new ATOM 0 HA GLU A 45 8.801 9.039 4.227 1.00 0.00 H new ATOM 0 HB2 GLU A 45 8.999 12.056 4.538 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.722 10.838 5.569 1.00 0.00 H new ATOM 0 HG2 GLU A 45 11.385 10.316 4.026 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.470 10.934 2.666 1.00 0.00 H new ATOM 716 N ARG A 46 6.650 11.481 4.862 1.00 0.00 N ATOM 717 CA ARG A 46 5.456 11.814 5.626 1.00 0.00 C ATOM 718 C ARG A 46 4.236 11.187 4.968 1.00 0.00 C ATOM 719 O ARG A 46 3.315 10.722 5.636 1.00 0.00 O ATOM 720 CB ARG A 46 5.300 13.336 5.745 1.00 0.00 C ATOM 721 CG ARG A 46 4.848 14.032 4.467 1.00 0.00 C ATOM 722 CD ARG A 46 3.407 14.486 4.582 1.00 0.00 C ATOM 723 NE ARG A 46 3.242 15.511 5.612 1.00 0.00 N ATOM 724 CZ ARG A 46 2.065 16.007 5.996 1.00 0.00 C ATOM 725 NH1 ARG A 46 0.950 15.634 5.382 1.00 0.00 N ATOM 726 NH2 ARG A 46 2.007 16.907 6.972 1.00 0.00 N ATOM 0 H ARG A 46 7.063 12.265 4.357 1.00 0.00 H new ATOM 0 HA ARG A 46 5.552 11.412 6.634 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.581 13.553 6.535 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.254 13.762 6.057 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.490 14.891 4.269 1.00 0.00 H new ATOM 0 HG3 ARG A 46 4.954 13.353 3.621 1.00 0.00 H new ATOM 0 HD2 ARG A 46 3.072 14.878 3.622 1.00 0.00 H new ATOM 0 HD3 ARG A 46 2.774 13.630 4.816 1.00 0.00 H new ATOM 0 HE ARG A 46 4.082 15.870 6.066 1.00 0.00 H new ATOM 0 HH11 ARG A 46 0.991 14.965 4.613 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.052 16.016 5.679 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.864 17.220 7.429 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.106 17.285 7.264 1.00 0.00 H new ATOM 740 N LEU A 47 4.256 11.162 3.648 1.00 0.00 N ATOM 741 CA LEU A 47 3.176 10.591 2.878 1.00 0.00 C ATOM 742 C LEU A 47 3.278 9.076 2.777 1.00 0.00 C ATOM 743 O LEU A 47 2.351 8.438 2.320 1.00 0.00 O ATOM 744 CB LEU A 47 3.007 11.250 1.496 1.00 0.00 C ATOM 745 CG LEU A 47 4.189 11.320 0.545 1.00 0.00 C ATOM 746 CD1 LEU A 47 5.434 11.913 1.179 1.00 0.00 C ATOM 747 CD2 LEU A 47 4.430 9.949 -0.019 1.00 0.00 C ATOM 0 H LEU A 47 5.020 11.536 3.085 1.00 0.00 H new ATOM 0 HA LEU A 47 2.265 10.814 3.434 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.205 10.722 0.980 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.662 12.271 1.662 1.00 0.00 H new ATOM 0 HG LEU A 47 3.944 12.008 -0.264 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.241 11.934 0.446 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.223 12.928 1.516 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.734 11.303 2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.277 9.981 -0.705 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.647 9.255 0.793 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.542 9.615 -0.555 1.00 0.00 H new ATOM 759 N ALA A 48 4.416 8.508 3.171 1.00 0.00 N ATOM 760 CA ALA A 48 4.548 7.060 3.300 1.00 0.00 C ATOM 761 C ALA A 48 3.342 6.475 4.011 1.00 0.00 C ATOM 762 O ALA A 48 2.666 5.556 3.516 1.00 0.00 O ATOM 763 CB ALA A 48 5.822 6.754 4.063 1.00 0.00 C ATOM 0 H ALA A 48 5.260 9.030 3.406 1.00 0.00 H new ATOM 0 HA ALA A 48 4.598 6.607 2.310 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.934 5.675 4.167 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.677 7.157 3.520 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.773 7.210 5.052 1.00 0.00 H new ATOM 769 N GLU A 49 3.041 7.077 5.137 1.00 0.00 N ATOM 770 CA GLU A 49 1.954 6.625 5.978 1.00 0.00 C ATOM 771 C GLU A 49 0.649 6.792 5.236 1.00 0.00 C ATOM 772 O GLU A 49 -0.187 5.900 5.214 1.00 0.00 O ATOM 773 CB GLU A 49 1.905 7.430 7.273 1.00 0.00 C ATOM 774 CG GLU A 49 3.216 7.452 8.037 1.00 0.00 C ATOM 775 CD GLU A 49 3.645 6.077 8.508 1.00 0.00 C ATOM 776 OE1 GLU A 49 3.118 5.611 9.538 1.00 0.00 O ATOM 777 OE2 GLU A 49 4.515 5.462 7.858 1.00 0.00 O ATOM 0 H GLU A 49 3.539 7.891 5.497 1.00 0.00 H new ATOM 0 HA GLU A 49 2.114 5.575 6.225 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.615 8.455 7.041 1.00 0.00 H new ATOM 0 HB3 GLU A 49 1.128 7.017 7.916 1.00 0.00 H new ATOM 0 HG2 GLU A 49 3.995 7.872 7.401 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.118 8.112 8.899 1.00 0.00 H new ATOM 784 N GLN A 50 0.517 7.914 4.557 1.00 0.00 N ATOM 785 CA GLN A 50 -0.732 8.264 3.944 1.00 0.00 C ATOM 786 C GLN A 50 -0.891 7.514 2.625 1.00 0.00 C ATOM 787 O GLN A 50 -1.968 7.451 2.062 1.00 0.00 O ATOM 788 CB GLN A 50 -0.808 9.786 3.740 1.00 0.00 C ATOM 789 CG GLN A 50 -0.284 10.262 2.399 1.00 0.00 C ATOM 790 CD GLN A 50 -1.399 10.742 1.493 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.695 11.936 1.426 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.064 9.805 0.843 1.00 0.00 N ATOM 0 H GLN A 50 1.265 8.594 4.420 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.554 7.972 4.598 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -1.845 10.104 3.845 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -0.243 10.276 4.533 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.430 11.071 2.555 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.255 9.450 1.911 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -1.783 8.828 0.928 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -2.859 10.058 0.256 1.00 0.00 H new ATOM 801 N VAL A 51 0.171 6.891 2.161 1.00 0.00 N ATOM 802 CA VAL A 51 0.145 6.280 0.853 1.00 0.00 C ATOM 803 C VAL A 51 -0.505 4.928 0.993 1.00 0.00 C ATOM 804 O VAL A 51 -1.401 4.580 0.250 1.00 0.00 O ATOM 805 CB VAL A 51 1.560 6.181 0.203 1.00 0.00 C ATOM 806 CG1 VAL A 51 2.247 4.843 0.458 1.00 0.00 C ATOM 807 CG2 VAL A 51 1.473 6.463 -1.289 1.00 0.00 C ATOM 0 H VAL A 51 1.053 6.796 2.664 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.431 6.908 0.173 1.00 0.00 H new ATOM 0 HB VAL A 51 2.180 6.939 0.682 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.226 4.840 -0.021 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.367 4.694 1.531 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.639 4.038 0.046 1.00 0.00 H new ATOM 0 HG21 VAL A 51 2.467 6.391 -1.731 1.00 0.00 H new ATOM 0 HG22 VAL A 51 0.813 5.734 -1.759 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.077 7.466 -1.447 1.00 0.00 H new ATOM 817 N ARG A 52 -0.107 4.212 2.022 1.00 0.00 N ATOM 818 CA ARG A 52 -0.700 2.916 2.293 1.00 0.00 C ATOM 819 C ARG A 52 -2.033 3.080 3.028 1.00 0.00 C ATOM 820 O ARG A 52 -3.052 2.479 2.652 1.00 0.00 O ATOM 821 CB ARG A 52 0.287 2.068 3.086 1.00 0.00 C ATOM 822 CG ARG A 52 0.908 2.801 4.264 1.00 0.00 C ATOM 823 CD ARG A 52 1.529 1.848 5.262 1.00 0.00 C ATOM 824 NE ARG A 52 2.190 2.555 6.358 1.00 0.00 N ATOM 825 CZ ARG A 52 1.893 2.373 7.641 1.00 0.00 C ATOM 826 NH1 ARG A 52 0.887 1.580 7.988 1.00 0.00 N ATOM 827 NH2 ARG A 52 2.568 3.016 8.583 1.00 0.00 N ATOM 0 H ARG A 52 0.617 4.499 2.680 1.00 0.00 H new ATOM 0 HA ARG A 52 -0.914 2.404 1.355 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -0.224 1.177 3.451 1.00 0.00 H new ATOM 0 HB3 ARG A 52 1.081 1.730 2.420 1.00 0.00 H new ATOM 0 HG2 ARG A 52 1.669 3.492 3.901 1.00 0.00 H new ATOM 0 HG3 ARG A 52 0.145 3.400 4.761 1.00 0.00 H new ATOM 0 HD2 ARG A 52 0.757 1.193 5.667 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.253 1.211 4.753 1.00 0.00 H new ATOM 0 HE ARG A 52 2.921 3.227 6.125 1.00 0.00 H new ATOM 0 HH11 ARG A 52 0.339 1.108 7.269 1.00 0.00 H new ATOM 0 HH12 ARG A 52 0.662 1.443 8.973 1.00 0.00 H new ATOM 0 HH21 ARG A 52 3.320 3.655 8.325 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.335 2.872 9.566 1.00 0.00 H new ATOM 841 N GLU A 53 -2.047 3.955 4.025 1.00 0.00 N ATOM 842 CA GLU A 53 -3.197 4.084 4.902 1.00 0.00 C ATOM 843 C GLU A 53 -4.316 4.877 4.258 1.00 0.00 C ATOM 844 O GLU A 53 -5.462 4.765 4.674 1.00 0.00 O ATOM 845 CB GLU A 53 -2.802 4.730 6.216 1.00 0.00 C ATOM 846 CG GLU A 53 -1.670 3.997 6.911 1.00 0.00 C ATOM 847 CD GLU A 53 -1.933 2.503 7.053 1.00 0.00 C ATOM 848 OE1 GLU A 53 -2.531 2.091 8.065 1.00 0.00 O ATOM 849 OE2 GLU A 53 -1.536 1.729 6.152 1.00 0.00 O ATOM 0 H GLU A 53 -1.275 4.584 4.244 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.565 3.076 5.093 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.503 5.762 6.033 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.669 4.761 6.876 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -0.748 4.147 6.350 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -1.516 4.430 7.900 1.00 0.00 H new ATOM 856 N LEU A 54 -4.002 5.692 3.264 1.00 0.00 N ATOM 857 CA LEU A 54 -5.066 6.369 2.534 1.00 0.00 C ATOM 858 C LEU A 54 -5.499 5.568 1.338 1.00 0.00 C ATOM 859 O LEU A 54 -6.648 5.635 0.968 1.00 0.00 O ATOM 860 CB LEU A 54 -4.748 7.804 2.116 1.00 0.00 C ATOM 861 CG LEU A 54 -4.971 8.840 3.212 1.00 0.00 C ATOM 862 CD1 LEU A 54 -4.007 8.575 4.339 1.00 0.00 C ATOM 863 CD2 LEU A 54 -4.812 10.252 2.669 1.00 0.00 C ATOM 0 H LEU A 54 -3.054 5.898 2.950 1.00 0.00 H new ATOM 0 HA LEU A 54 -5.885 6.443 3.250 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.709 7.854 1.791 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -5.364 8.064 1.255 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.991 8.757 3.587 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -4.159 9.311 5.128 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -4.179 7.575 4.737 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -2.985 8.647 3.968 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -4.976 10.971 3.472 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -3.805 10.377 2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -5.540 10.421 1.876 1.00 0.00 H new ATOM 875 N TYR A 55 -4.613 4.800 0.729 1.00 0.00 N ATOM 876 CA TYR A 55 -5.060 3.902 -0.336 1.00 0.00 C ATOM 877 C TYR A 55 -6.245 3.088 0.158 1.00 0.00 C ATOM 878 O TYR A 55 -7.206 2.855 -0.568 1.00 0.00 O ATOM 879 CB TYR A 55 -3.960 2.954 -0.798 1.00 0.00 C ATOM 880 CG TYR A 55 -2.986 3.551 -1.791 1.00 0.00 C ATOM 881 CD1 TYR A 55 -3.061 4.889 -2.159 1.00 0.00 C ATOM 882 CD2 TYR A 55 -1.981 2.773 -2.353 1.00 0.00 C ATOM 883 CE1 TYR A 55 -2.169 5.432 -3.059 1.00 0.00 C ATOM 884 CE2 TYR A 55 -1.083 3.310 -3.255 1.00 0.00 C ATOM 885 CZ TYR A 55 -1.183 4.639 -3.604 1.00 0.00 C ATOM 886 OH TYR A 55 -0.296 5.175 -4.506 1.00 0.00 O ATOM 0 H TYR A 55 -3.615 4.773 0.938 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.342 4.520 -1.188 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -3.404 2.612 0.075 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -4.422 2.075 -1.247 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -3.831 5.514 -1.733 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.901 1.731 -2.080 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.243 6.473 -3.335 1.00 0.00 H new ATOM 0 HE2 TYR A 55 -0.308 2.692 -3.684 1.00 0.00 H new ATOM 0 HH TYR A 55 0.336 4.484 -4.794 1.00 0.00 H new ATOM 896 N ARG A 56 -6.182 2.714 1.426 1.00 0.00 N ATOM 897 CA ARG A 56 -7.231 1.901 2.034 1.00 0.00 C ATOM 898 C ARG A 56 -8.456 2.718 2.474 1.00 0.00 C ATOM 899 O ARG A 56 -9.371 2.163 3.076 1.00 0.00 O ATOM 900 CB ARG A 56 -6.690 1.121 3.226 1.00 0.00 C ATOM 901 CG ARG A 56 -5.791 1.938 4.090 1.00 0.00 C ATOM 902 CD ARG A 56 -5.584 1.323 5.461 1.00 0.00 C ATOM 903 NE ARG A 56 -6.814 1.299 6.254 1.00 0.00 N ATOM 904 CZ ARG A 56 -7.415 0.181 6.652 1.00 0.00 C ATOM 905 NH1 ARG A 56 -6.920 -0.989 6.290 1.00 0.00 N ATOM 906 NH2 ARG A 56 -8.503 0.233 7.405 1.00 0.00 N ATOM 0 H ARG A 56 -5.418 2.958 2.056 1.00 0.00 H new ATOM 0 HA ARG A 56 -7.561 1.213 1.256 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -7.525 0.753 3.823 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.146 0.248 2.866 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.825 2.053 3.598 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.212 2.937 4.204 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -5.209 0.306 5.347 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.820 1.886 5.997 1.00 0.00 H new ATOM 0 HE ARG A 56 -7.234 2.191 6.516 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -6.083 -1.031 5.709 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -7.375 -1.851 6.591 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.887 1.136 7.685 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.957 -0.630 7.705 1.00 0.00 H new ATOM 920 N ARG A 57 -8.494 4.023 2.203 1.00 0.00 N ATOM 921 CA ARG A 57 -9.613 4.831 2.680 1.00 0.00 C ATOM 922 C ARG A 57 -10.038 5.908 1.679 1.00 0.00 C ATOM 923 O ARG A 57 -11.224 6.141 1.491 1.00 0.00 O ATOM 924 CB ARG A 57 -9.269 5.470 4.033 1.00 0.00 C ATOM 925 CG ARG A 57 -7.905 6.137 4.060 1.00 0.00 C ATOM 926 CD ARG A 57 -7.696 6.979 5.308 1.00 0.00 C ATOM 927 NE ARG A 57 -7.575 6.164 6.516 1.00 0.00 N ATOM 928 CZ ARG A 57 -8.099 6.494 7.696 1.00 0.00 C ATOM 929 NH1 ARG A 57 -8.837 7.590 7.815 1.00 0.00 N ATOM 930 NH2 ARG A 57 -7.884 5.725 8.755 1.00 0.00 N ATOM 0 H ARG A 57 -7.786 4.530 1.672 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.461 4.157 2.798 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -10.031 6.209 4.281 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.305 4.704 4.807 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.129 5.373 4.006 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.794 6.767 3.177 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -6.797 7.583 5.189 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.532 7.670 5.421 1.00 0.00 H new ATOM 0 HE ARG A 57 -7.057 5.288 6.451 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.005 8.183 7.002 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.237 7.840 8.720 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -7.318 4.881 8.666 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -8.285 5.977 9.658 1.00 0.00 H new ATOM 944 N TYR A 58 -9.079 6.572 1.049 1.00 0.00 N ATOM 945 CA TYR A 58 -9.384 7.701 0.174 1.00 0.00 C ATOM 946 C TYR A 58 -9.065 7.423 -1.304 1.00 0.00 C ATOM 947 O TYR A 58 -9.985 7.339 -2.093 1.00 0.00 O ATOM 948 CB TYR A 58 -8.692 8.960 0.695 1.00 0.00 C ATOM 949 CG TYR A 58 -9.418 9.570 1.868 1.00 0.00 C ATOM 950 CD1 TYR A 58 -9.575 8.844 3.023 1.00 0.00 C ATOM 951 CD2 TYR A 58 -9.956 10.849 1.819 1.00 0.00 C ATOM 952 CE1 TYR A 58 -10.237 9.346 4.109 1.00 0.00 C ATOM 953 CE2 TYR A 58 -10.627 11.376 2.910 1.00 0.00 C ATOM 954 CZ TYR A 58 -10.769 10.616 4.055 1.00 0.00 C ATOM 955 OH TYR A 58 -11.436 11.127 5.146 1.00 0.00 O ATOM 0 H TYR A 58 -8.086 6.351 1.125 1.00 0.00 H new ATOM 0 HA TYR A 58 -10.462 7.862 0.201 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.672 8.715 0.990 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.624 9.693 -0.109 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.163 7.847 3.075 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.850 11.439 0.921 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.342 8.751 5.004 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -11.036 12.374 2.866 1.00 0.00 H new ATOM 0 HH TYR A 58 -11.748 12.034 4.944 1.00 0.00 H new ATOM 965 N PRO A 59 -7.786 7.312 -1.726 1.00 0.00 N ATOM 966 CA PRO A 59 -7.438 6.897 -3.093 1.00 0.00 C ATOM 967 C PRO A 59 -8.280 5.737 -3.649 1.00 0.00 C ATOM 968 O PRO A 59 -8.614 5.746 -4.833 1.00 0.00 O ATOM 969 CB PRO A 59 -5.984 6.477 -2.946 1.00 0.00 C ATOM 970 CG PRO A 59 -5.443 7.398 -1.914 1.00 0.00 C ATOM 971 CD PRO A 59 -6.574 7.684 -0.971 1.00 0.00 C ATOM 0 HA PRO A 59 -7.622 7.700 -3.806 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.899 5.436 -2.635 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.444 6.573 -3.888 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.604 6.943 -1.388 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.074 8.317 -2.368 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.483 7.102 -0.054 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.593 8.735 -0.681 1.00 0.00 H new