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= -1.86 K(o=-1.9,f=-0.71) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot -25:sc= 0.3 USER MOD Single : A 26 ASN : amide:sc= -0.103 K(o=-0.1,f=-2.9!) USER MOD Single : A 29 HIS : no HD1:sc= -5.85! C(o=-5.8!,f=-5.7!) USER MOD Single : A 32 SER OG : rot -120:sc= 0.526 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -4.28! K(o=-4.3!,f=-1) USER MOD Single : A 38 GLN : amide:sc= -7.91! K(o=-7.9!,f=-2.5) USER MOD Single : A 50 GLN : amide:sc= -4.38! K(o=-4.4!,f=-0.69) 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 10.774 5.013 -3.405 1.00 0.00 N ATOM 30 CA ALA A 3 10.957 3.601 -3.166 1.00 0.00 C ATOM 31 C ALA A 3 11.438 3.393 -1.751 1.00 0.00 C ATOM 32 O ALA A 3 12.508 2.844 -1.509 1.00 0.00 O ATOM 33 CB ALA A 3 11.936 3.024 -4.159 1.00 0.00 C ATOM 0 HA ALA A 3 10.006 3.083 -3.295 1.00 0.00 H new ATOM 0 HB1 ALA A 3 12.064 1.959 -3.967 1.00 0.00 H new ATOM 0 HB2 ALA A 3 11.555 3.167 -5.170 1.00 0.00 H new ATOM 0 HB3 ALA A 3 12.897 3.529 -4.058 1.00 0.00 H new ATOM 39 N VAL A 4 10.643 3.874 -0.827 1.00 0.00 N ATOM 40 CA VAL A 4 10.948 3.758 0.582 1.00 0.00 C ATOM 41 C VAL A 4 9.927 2.849 1.265 1.00 0.00 C ATOM 42 O VAL A 4 8.732 2.884 0.957 1.00 0.00 O ATOM 43 CB VAL A 4 11.016 5.156 1.244 1.00 0.00 C ATOM 44 CG1 VAL A 4 9.685 5.605 1.809 1.00 0.00 C ATOM 45 CG2 VAL A 4 12.102 5.200 2.304 1.00 0.00 C ATOM 0 H VAL A 4 9.767 4.357 -1.028 1.00 0.00 H new ATOM 0 HA VAL A 4 11.931 3.301 0.699 1.00 0.00 H new ATOM 0 HB VAL A 4 11.271 5.864 0.455 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.795 6.591 2.260 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.947 5.653 1.008 1.00 0.00 H new ATOM 0 HG13 VAL A 4 9.353 4.895 2.566 1.00 0.00 H new ATOM 0 HG21 VAL A 4 12.130 6.192 2.755 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.890 4.458 3.073 1.00 0.00 H new ATOM 0 HG23 VAL A 4 13.067 4.982 1.846 1.00 0.00 H new ATOM 55 N GLN A 5 10.423 1.993 2.139 1.00 0.00 N ATOM 56 CA GLN A 5 9.612 0.989 2.801 1.00 0.00 C ATOM 57 C GLN A 5 8.593 1.636 3.727 1.00 0.00 C ATOM 58 O GLN A 5 8.948 2.217 4.753 1.00 0.00 O ATOM 59 CB GLN A 5 10.548 0.060 3.592 1.00 0.00 C ATOM 60 CG GLN A 5 9.966 -1.295 3.958 1.00 0.00 C ATOM 61 CD GLN A 5 8.863 -1.220 4.987 1.00 0.00 C ATOM 62 OE1 GLN A 5 9.112 -1.225 6.190 1.00 0.00 O ATOM 63 NE2 GLN A 5 7.630 -1.176 4.515 1.00 0.00 N ATOM 0 H GLN A 5 11.406 1.975 2.411 1.00 0.00 H new ATOM 0 HA GLN A 5 9.057 0.417 2.058 1.00 0.00 H new ATOM 0 HB2 GLN A 5 11.454 -0.099 3.007 1.00 0.00 H new ATOM 0 HB3 GLN A 5 10.846 0.568 4.509 1.00 0.00 H new ATOM 0 HG2 GLN A 5 9.579 -1.771 3.057 1.00 0.00 H new ATOM 0 HG3 GLN A 5 10.764 -1.933 4.338 1.00 0.00 H new ATOM 0 HE21 GLN A 5 7.469 -1.174 3.508 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.839 -1.144 5.158 1.00 0.00 H new ATOM 72 N VAL A 6 7.325 1.533 3.356 1.00 0.00 N ATOM 73 CA VAL A 6 6.251 1.963 4.235 1.00 0.00 C ATOM 74 C VAL A 6 5.058 1.040 4.124 1.00 0.00 C ATOM 75 O VAL A 6 4.281 0.886 5.062 1.00 0.00 O ATOM 76 CB VAL A 6 5.807 3.418 3.954 1.00 0.00 C ATOM 77 CG1 VAL A 6 4.825 3.494 2.793 1.00 0.00 C ATOM 78 CG2 VAL A 6 5.202 4.025 5.209 1.00 0.00 C ATOM 0 H VAL A 6 7.018 1.158 2.459 1.00 0.00 H new ATOM 0 HA VAL A 6 6.648 1.923 5.249 1.00 0.00 H new ATOM 0 HB VAL A 6 6.689 3.991 3.668 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.537 4.532 2.627 1.00 0.00 H new ATOM 0 HG12 VAL A 6 5.295 3.100 1.892 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.938 2.905 3.027 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.891 5.050 5.004 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.336 3.438 5.516 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.944 4.023 6.008 1.00 0.00 H new ATOM 88 N LEU A 7 4.941 0.389 2.998 1.00 0.00 N ATOM 89 CA LEU A 7 3.797 -0.430 2.731 1.00 0.00 C ATOM 90 C LEU A 7 4.274 -1.859 2.603 1.00 0.00 C ATOM 91 O LEU A 7 5.447 -2.082 2.347 1.00 0.00 O ATOM 92 CB LEU A 7 3.142 0.069 1.445 1.00 0.00 C ATOM 93 CG LEU A 7 1.615 -0.056 1.383 1.00 0.00 C ATOM 94 CD1 LEU A 7 1.069 0.610 0.141 1.00 0.00 C ATOM 95 CD2 LEU A 7 1.167 -1.500 1.419 1.00 0.00 C ATOM 0 H LEU A 7 5.631 0.413 2.248 1.00 0.00 H new ATOM 0 HA LEU A 7 3.057 -0.380 3.530 1.00 0.00 H new ATOM 0 HB2 LEU A 7 3.408 1.117 1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.567 -0.481 0.606 1.00 0.00 H new ATOM 0 HG LEU A 7 1.221 0.448 2.265 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.016 0.508 0.120 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.334 1.667 0.149 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.495 0.136 -0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.079 -1.545 1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.588 -2.033 0.567 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.511 -1.965 2.343 1.00 0.00 H new ATOM 107 N LYS A 8 3.405 -2.816 2.850 1.00 0.00 N ATOM 108 CA LYS A 8 3.737 -4.193 2.663 1.00 0.00 C ATOM 109 C LYS A 8 2.466 -4.980 2.412 1.00 0.00 C ATOM 110 O LYS A 8 1.378 -4.567 2.811 1.00 0.00 O ATOM 111 CB LYS A 8 4.480 -4.721 3.890 1.00 0.00 C ATOM 112 CG LYS A 8 3.687 -4.637 5.180 1.00 0.00 C ATOM 113 CD LYS A 8 4.476 -3.936 6.277 1.00 0.00 C ATOM 114 CE LYS A 8 4.217 -2.434 6.313 1.00 0.00 C ATOM 115 NZ LYS A 8 4.899 -1.798 7.470 1.00 0.00 N ATOM 0 H LYS A 8 2.455 -2.652 3.184 1.00 0.00 H new ATOM 0 HA LYS A 8 4.394 -4.304 1.800 1.00 0.00 H new ATOM 0 HB2 LYS A 8 4.757 -5.760 3.714 1.00 0.00 H new ATOM 0 HB3 LYS A 8 5.407 -4.160 4.009 1.00 0.00 H new ATOM 0 HG2 LYS A 8 2.755 -4.100 5.001 1.00 0.00 H new ATOM 0 HG3 LYS A 8 3.418 -5.641 5.509 1.00 0.00 H new ATOM 0 HD2 LYS A 8 4.214 -4.370 7.242 1.00 0.00 H new ATOM 0 HD3 LYS A 8 5.541 -4.114 6.125 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.568 -1.980 5.386 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.145 -2.249 6.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.705 -0.776 7.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 4.546 -2.216 8.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 5.924 -1.956 7.398 1.00 0.00 H new ATOM 129 N PHE A 9 2.614 -6.097 1.746 1.00 0.00 N ATOM 130 CA PHE A 9 1.516 -7.004 1.507 1.00 0.00 C ATOM 131 C PHE A 9 1.911 -8.331 2.105 1.00 0.00 C ATOM 132 O PHE A 9 2.643 -9.109 1.497 1.00 0.00 O ATOM 133 CB PHE A 9 1.110 -7.134 0.008 1.00 0.00 C ATOM 134 CG PHE A 9 2.234 -7.301 -0.984 1.00 0.00 C ATOM 135 CD1 PHE A 9 3.409 -6.575 -0.887 1.00 0.00 C ATOM 136 CD2 PHE A 9 2.088 -8.172 -2.046 1.00 0.00 C ATOM 137 CE1 PHE A 9 4.405 -6.718 -1.810 1.00 0.00 C ATOM 138 CE2 PHE A 9 3.089 -8.324 -2.980 1.00 0.00 C ATOM 139 CZ PHE A 9 4.247 -7.593 -2.863 1.00 0.00 C ATOM 0 H PHE A 9 3.503 -6.406 1.352 1.00 0.00 H new ATOM 0 HA PHE A 9 0.617 -6.608 1.979 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.439 -7.987 -0.090 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.540 -6.247 -0.269 1.00 0.00 H new ATOM 0 HD1 PHE A 9 3.540 -5.884 -0.067 1.00 0.00 H new ATOM 0 HD2 PHE A 9 1.176 -8.742 -2.146 1.00 0.00 H new ATOM 0 HE1 PHE A 9 5.316 -6.146 -1.715 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.964 -9.015 -3.801 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.033 -7.704 -3.596 1.00 0.00 H new ATOM 149 N PRO A 10 1.512 -8.509 3.373 1.00 0.00 N ATOM 150 CA PRO A 10 1.749 -9.694 4.185 1.00 0.00 C ATOM 151 C PRO A 10 1.933 -10.978 3.396 1.00 0.00 C ATOM 152 O PRO A 10 0.959 -11.673 3.120 1.00 0.00 O ATOM 153 CB PRO A 10 0.441 -9.771 4.942 1.00 0.00 C ATOM 154 CG PRO A 10 -0.034 -8.355 5.097 1.00 0.00 C ATOM 155 CD PRO A 10 0.772 -7.512 4.152 1.00 0.00 C ATOM 0 HA PRO A 10 2.666 -9.610 4.769 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -0.289 -10.370 4.398 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.580 -10.244 5.914 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -1.097 -8.279 4.870 1.00 0.00 H new ATOM 0 HG3 PRO A 10 0.098 -8.015 6.124 1.00 0.00 H new ATOM 0 HD2 PRO A 10 0.135 -6.895 3.518 1.00 0.00 H new ATOM 0 HD3 PRO A 10 1.442 -6.837 4.684 1.00 0.00 H new ATOM 163 N LEU A 11 3.186 -11.354 3.137 1.00 0.00 N ATOM 164 CA LEU A 11 3.473 -12.483 2.252 1.00 0.00 C ATOM 165 C LEU A 11 3.021 -13.781 2.903 1.00 0.00 C ATOM 166 O LEU A 11 2.888 -14.817 2.256 1.00 0.00 O ATOM 167 CB LEU A 11 4.981 -12.520 1.869 1.00 0.00 C ATOM 168 CG LEU A 11 6.006 -12.793 2.982 1.00 0.00 C ATOM 169 CD1 LEU A 11 5.921 -14.218 3.423 1.00 0.00 C ATOM 170 CD2 LEU A 11 7.417 -12.480 2.516 1.00 0.00 C ATOM 0 H LEU A 11 4.012 -10.898 3.524 1.00 0.00 H new ATOM 0 HA LEU A 11 2.913 -12.359 1.325 1.00 0.00 H new ATOM 0 HB2 LEU A 11 5.111 -13.283 1.102 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.232 -11.563 1.412 1.00 0.00 H new ATOM 0 HG LEU A 11 5.771 -12.141 3.823 1.00 0.00 H new ATOM 0 HD11 LEU A 11 6.652 -14.399 4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.920 -14.422 3.802 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.130 -14.874 2.578 1.00 0.00 H new ATOM 0 HD21 LEU A 11 8.120 -12.682 3.324 1.00 0.00 H new ATOM 0 HD22 LEU A 11 7.663 -13.103 1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 11 7.482 -11.429 2.233 1.00 0.00 H new ATOM 182 N SER A 12 2.757 -13.679 4.189 1.00 0.00 N ATOM 183 CA SER A 12 2.437 -14.815 5.021 1.00 0.00 C ATOM 184 C SER A 12 0.926 -14.938 5.229 1.00 0.00 C ATOM 185 O SER A 12 0.457 -15.879 5.875 1.00 0.00 O ATOM 186 CB SER A 12 3.159 -14.616 6.356 1.00 0.00 C ATOM 187 OG SER A 12 2.802 -15.588 7.322 1.00 0.00 O ATOM 0 H SER A 12 2.759 -12.791 4.691 1.00 0.00 H new ATOM 0 HA SER A 12 2.762 -15.739 4.544 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.236 -14.653 6.191 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.930 -13.623 6.744 1.00 0.00 H new ATOM 0 HG SER A 12 1.912 -15.942 7.116 1.00 0.00 H new ATOM 193 N VAL A 13 0.157 -14.006 4.665 1.00 0.00 N ATOM 194 CA VAL A 13 -1.271 -13.960 4.923 1.00 0.00 C ATOM 195 C VAL A 13 -2.030 -13.739 3.631 1.00 0.00 C ATOM 196 O VAL A 13 -1.448 -13.653 2.547 1.00 0.00 O ATOM 197 CB VAL A 13 -1.649 -12.844 5.950 1.00 0.00 C ATOM 198 CG1 VAL A 13 -0.516 -12.580 6.925 1.00 0.00 C ATOM 199 CG2 VAL A 13 -2.080 -11.546 5.266 1.00 0.00 C ATOM 0 H VAL A 13 0.500 -13.282 4.034 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.550 -14.920 5.356 1.00 0.00 H new ATOM 0 HB VAL A 13 -2.506 -13.218 6.510 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.813 -11.799 7.625 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -0.289 -13.493 7.475 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.369 -12.258 6.376 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.332 -10.803 6.022 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -1.264 -11.172 4.648 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.952 -11.737 4.640 1.00 0.00 H new ATOM 209 N ASP A 14 -3.330 -13.649 3.775 1.00 0.00 N ATOM 210 CA ASP A 14 -4.237 -13.369 2.676 1.00 0.00 C ATOM 211 C ASP A 14 -4.154 -11.892 2.289 1.00 0.00 C ATOM 212 O ASP A 14 -5.113 -11.127 2.414 1.00 0.00 O ATOM 213 CB ASP A 14 -5.654 -13.748 3.081 1.00 0.00 C ATOM 214 CG ASP A 14 -6.633 -13.678 1.928 1.00 0.00 C ATOM 215 OD1 ASP A 14 -6.644 -14.610 1.100 1.00 0.00 O ATOM 216 OD2 ASP A 14 -7.399 -12.696 1.852 1.00 0.00 O ATOM 0 H ASP A 14 -3.800 -13.769 4.672 1.00 0.00 H new ATOM 0 HA ASP A 14 -3.952 -13.961 1.806 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -5.652 -14.759 3.489 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.989 -13.083 3.877 1.00 0.00 H new ATOM 221 N LEU A 15 -2.979 -11.500 1.829 1.00 0.00 N ATOM 222 CA LEU A 15 -2.712 -10.139 1.410 1.00 0.00 C ATOM 223 C LEU A 15 -3.539 -9.734 0.205 1.00 0.00 C ATOM 224 O LEU A 15 -3.498 -8.590 -0.183 1.00 0.00 O ATOM 225 CB LEU A 15 -1.232 -10.004 1.100 1.00 0.00 C ATOM 226 CG LEU A 15 -0.660 -11.148 0.270 1.00 0.00 C ATOM 227 CD1 LEU A 15 -1.066 -11.037 -1.180 1.00 0.00 C ATOM 228 CD2 LEU A 15 0.825 -11.168 0.365 1.00 0.00 C ATOM 0 H LEU A 15 -2.178 -12.124 1.736 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.993 -9.470 2.223 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.068 -9.067 0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.680 -9.939 2.038 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.065 -12.076 0.673 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.641 -11.869 -1.742 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.153 -11.066 -1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.698 -10.096 -1.590 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.217 -11.991 -0.233 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.226 -10.225 -0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.121 -11.303 1.405 1.00 0.00 H new ATOM 240 N ALA A 16 -4.293 -10.658 -0.380 1.00 0.00 N ATOM 241 CA ALA A 16 -5.152 -10.327 -1.519 1.00 0.00 C ATOM 242 C ALA A 16 -6.086 -9.185 -1.165 1.00 0.00 C ATOM 243 O ALA A 16 -6.563 -8.459 -2.034 1.00 0.00 O ATOM 244 CB ALA A 16 -5.945 -11.548 -1.956 1.00 0.00 C ATOM 0 H ALA A 16 -4.330 -11.635 -0.090 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.520 -10.010 -2.349 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -6.579 -11.286 -2.803 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -5.258 -12.342 -2.248 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -6.568 -11.892 -1.130 1.00 0.00 H new ATOM 250 N GLY A 17 -6.323 -9.017 0.124 1.00 0.00 N ATOM 251 CA GLY A 17 -7.095 -7.896 0.583 1.00 0.00 C ATOM 252 C GLY A 17 -6.335 -6.583 0.476 1.00 0.00 C ATOM 253 O GLY A 17 -6.902 -5.571 0.078 1.00 0.00 O ATOM 0 H GLY A 17 -5.992 -9.641 0.859 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.014 -7.829 0.001 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.386 -8.060 1.620 1.00 0.00 H new ATOM 257 N PHE A 18 -5.044 -6.590 0.815 1.00 0.00 N ATOM 258 CA PHE A 18 -4.271 -5.352 0.800 1.00 0.00 C ATOM 259 C PHE A 18 -3.523 -5.176 -0.510 1.00 0.00 C ATOM 260 O PHE A 18 -3.585 -4.111 -1.117 1.00 0.00 O ATOM 261 CB PHE A 18 -3.273 -5.269 1.947 1.00 0.00 C ATOM 262 CG PHE A 18 -2.822 -3.853 2.214 1.00 0.00 C ATOM 263 CD1 PHE A 18 -3.251 -2.811 1.397 1.00 0.00 C ATOM 264 CD2 PHE A 18 -1.991 -3.557 3.281 1.00 0.00 C ATOM 265 CE1 PHE A 18 -2.861 -1.516 1.636 1.00 0.00 C ATOM 266 CE2 PHE A 18 -1.594 -2.253 3.523 1.00 0.00 C ATOM 267 CZ PHE A 18 -2.031 -1.234 2.695 1.00 0.00 C ATOM 0 H PHE A 18 -4.523 -7.421 1.097 1.00 0.00 H new ATOM 0 HA PHE A 18 -5.001 -4.551 0.917 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.725 -5.680 2.850 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -2.405 -5.887 1.716 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.901 -3.024 0.561 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.650 -4.350 3.930 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.206 -0.720 0.993 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -0.944 -2.031 4.357 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.720 -0.217 2.881 1.00 0.00 H new ATOM 277 N VAL A 19 -2.810 -6.201 -0.949 1.00 0.00 N ATOM 278 CA VAL A 19 -2.108 -6.101 -2.203 1.00 0.00 C ATOM 279 C VAL A 19 -3.129 -5.799 -3.266 1.00 0.00 C ATOM 280 O VAL A 19 -2.899 -5.012 -4.162 1.00 0.00 O ATOM 281 CB VAL A 19 -1.348 -7.384 -2.602 1.00 0.00 C ATOM 282 CG1 VAL A 19 -2.279 -8.486 -3.100 1.00 0.00 C ATOM 283 CG2 VAL A 19 -0.318 -7.056 -3.670 1.00 0.00 C ATOM 0 H VAL A 19 -2.707 -7.091 -0.462 1.00 0.00 H new ATOM 0 HA VAL A 19 -1.356 -5.319 -2.097 1.00 0.00 H new ATOM 0 HB VAL A 19 -0.855 -7.762 -1.706 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.692 -9.365 -3.367 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.987 -8.747 -2.313 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.824 -8.134 -3.976 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.217 -7.963 -3.950 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -0.820 -6.646 -4.546 1.00 0.00 H new ATOM 0 HG23 VAL A 19 0.389 -6.323 -3.281 1.00 0.00 H new ATOM 293 N GLY A 20 -4.292 -6.404 -3.071 1.00 0.00 N ATOM 294 CA GLY A 20 -5.417 -6.212 -3.950 1.00 0.00 C ATOM 295 C GLY A 20 -5.956 -4.832 -3.819 1.00 0.00 C ATOM 296 O GLY A 20 -6.372 -4.248 -4.794 1.00 0.00 O ATOM 0 H GLY A 20 -4.474 -7.041 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.114 -6.393 -4.981 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -6.197 -6.936 -3.715 1.00 0.00 H new ATOM 300 N LEU A 21 -5.857 -4.279 -2.629 1.00 0.00 N ATOM 301 CA LEU A 21 -6.395 -2.956 -2.355 1.00 0.00 C ATOM 302 C LEU A 21 -5.713 -1.920 -3.239 1.00 0.00 C ATOM 303 O LEU A 21 -6.351 -1.051 -3.821 1.00 0.00 O ATOM 304 CB LEU A 21 -6.211 -2.615 -0.877 1.00 0.00 C ATOM 305 CG LEU A 21 -6.780 -1.266 -0.433 1.00 0.00 C ATOM 306 CD1 LEU A 21 -7.208 -1.327 1.023 1.00 0.00 C ATOM 307 CD2 LEU A 21 -5.749 -0.164 -0.623 1.00 0.00 C ATOM 0 H LEU A 21 -5.407 -4.725 -1.829 1.00 0.00 H new ATOM 0 HA LEU A 21 -7.461 -2.949 -2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.677 -3.399 -0.281 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -5.145 -2.632 -0.649 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.651 -1.042 -1.049 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -7.611 -0.360 1.325 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -7.974 -2.093 1.145 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -6.347 -1.572 1.645 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -6.171 0.788 -0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.864 -0.388 -0.028 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.472 -0.102 -1.676 1.00 0.00 H new ATOM 319 N LEU A 22 -4.408 -2.049 -3.345 1.00 0.00 N ATOM 320 CA LEU A 22 -3.588 -1.080 -4.045 1.00 0.00 C ATOM 321 C LEU A 22 -3.381 -1.514 -5.472 1.00 0.00 C ATOM 322 O LEU A 22 -3.082 -0.717 -6.367 1.00 0.00 O ATOM 323 CB LEU A 22 -2.274 -0.936 -3.321 1.00 0.00 C ATOM 324 CG LEU A 22 -1.665 -2.242 -2.805 1.00 0.00 C ATOM 325 CD1 LEU A 22 -0.733 -2.841 -3.838 1.00 0.00 C ATOM 326 CD2 LEU A 22 -0.954 -2.027 -1.483 1.00 0.00 C ATOM 0 H LEU A 22 -3.884 -2.829 -2.948 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.087 -0.111 -4.063 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.558 -0.461 -3.992 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.415 -0.262 -2.476 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.475 -2.950 -2.631 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.310 -3.769 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -1.289 -3.048 -4.753 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.071 -2.138 -4.054 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.531 -2.971 -1.140 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.155 -1.298 -1.614 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.665 -1.658 -0.744 1.00 0.00 H new ATOM 338 N ARG A 23 -3.502 -2.800 -5.654 1.00 0.00 N ATOM 339 CA ARG A 23 -3.596 -3.398 -6.967 1.00 0.00 C ATOM 340 C ARG A 23 -4.789 -2.810 -7.687 1.00 0.00 C ATOM 341 O ARG A 23 -4.793 -2.629 -8.901 1.00 0.00 O ATOM 342 CB ARG A 23 -3.765 -4.889 -6.776 1.00 0.00 C ATOM 343 CG ARG A 23 -3.927 -5.701 -8.049 1.00 0.00 C ATOM 344 CD ARG A 23 -5.398 -5.923 -8.326 1.00 0.00 C ATOM 345 NE ARG A 23 -5.643 -6.798 -9.466 1.00 0.00 N ATOM 346 CZ ARG A 23 -6.578 -7.745 -9.480 1.00 0.00 C ATOM 347 NH1 ARG A 23 -7.238 -8.049 -8.365 1.00 0.00 N ATOM 348 NH2 ARG A 23 -6.824 -8.412 -10.596 1.00 0.00 N ATOM 0 H ARG A 23 -3.539 -3.474 -4.889 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.704 -3.202 -7.563 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -2.899 -5.268 -6.233 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.637 -5.059 -6.145 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -3.464 -5.179 -8.886 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -3.417 -6.659 -7.949 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -5.867 -6.351 -7.440 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -5.876 -4.960 -8.506 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.066 -6.678 -10.299 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.028 -7.556 -7.497 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -7.954 -8.775 -8.378 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.297 -8.200 -11.443 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.540 -9.138 -10.609 1.00 0.00 H new ATOM 362 N ARG A 24 -5.785 -2.495 -6.888 1.00 0.00 N ATOM 363 CA ARG A 24 -7.013 -1.901 -7.354 1.00 0.00 C ATOM 364 C ARG A 24 -6.789 -0.451 -7.732 1.00 0.00 C ATOM 365 O ARG A 24 -7.522 0.114 -8.542 1.00 0.00 O ATOM 366 CB ARG A 24 -8.048 -2.004 -6.249 1.00 0.00 C ATOM 367 CG ARG A 24 -8.597 -3.412 -6.067 1.00 0.00 C ATOM 368 CD ARG A 24 -9.248 -3.911 -7.339 1.00 0.00 C ATOM 369 NE ARG A 24 -10.450 -3.142 -7.666 1.00 0.00 N ATOM 370 CZ ARG A 24 -11.307 -3.465 -8.632 1.00 0.00 C ATOM 371 NH1 ARG A 24 -11.069 -4.504 -9.423 1.00 0.00 N ATOM 372 NH2 ARG A 24 -12.403 -2.741 -8.813 1.00 0.00 N ATOM 0 H ARG A 24 -5.761 -2.648 -5.880 1.00 0.00 H new ATOM 0 HA ARG A 24 -7.364 -2.429 -8.241 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -7.603 -1.671 -5.311 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -8.872 -1.326 -6.469 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.790 -4.086 -5.779 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.324 -3.420 -5.255 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.537 -3.844 -8.163 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -9.508 -4.964 -7.227 1.00 0.00 H new ATOM 0 HE ARG A 24 -10.643 -2.304 -7.118 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -10.225 -5.061 -9.293 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.731 -4.745 -10.161 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.589 -1.938 -8.212 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -13.061 -2.987 -9.553 1.00 0.00 H new ATOM 386 N LEU A 25 -5.755 0.141 -7.155 1.00 0.00 N ATOM 387 CA LEU A 25 -5.454 1.531 -7.405 1.00 0.00 C ATOM 388 C LEU A 25 -4.800 1.675 -8.779 1.00 0.00 C ATOM 389 O LEU A 25 -5.343 2.357 -9.653 1.00 0.00 O ATOM 390 CB LEU A 25 -4.565 2.086 -6.287 1.00 0.00 C ATOM 391 CG LEU A 25 -4.277 3.576 -6.362 1.00 0.00 C ATOM 392 CD1 LEU A 25 -5.483 4.380 -5.886 1.00 0.00 C ATOM 393 CD2 LEU A 25 -3.049 3.897 -5.539 1.00 0.00 C ATOM 0 H LEU A 25 -5.114 -0.324 -6.512 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.375 2.114 -7.409 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.039 1.873 -5.329 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.617 1.549 -6.300 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.084 3.852 -7.399 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.258 5.445 -5.947 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.343 4.154 -6.517 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.712 4.116 -4.853 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.844 4.966 -5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.222 3.613 -4.501 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.195 3.343 -5.929 1.00 0.00 H new ATOM 405 N ASN A 26 -3.666 0.984 -8.979 1.00 0.00 N ATOM 406 CA ASN A 26 -2.974 0.951 -10.272 1.00 0.00 C ATOM 407 C ASN A 26 -1.580 0.332 -10.171 1.00 0.00 C ATOM 408 O ASN A 26 -0.759 0.529 -11.064 1.00 0.00 O ATOM 409 CB ASN A 26 -2.842 2.344 -10.901 1.00 0.00 C ATOM 410 CG ASN A 26 -1.895 3.266 -10.153 1.00 0.00 C ATOM 411 OD1 ASN A 26 -1.824 3.252 -8.922 1.00 0.00 O ATOM 412 ND2 ASN A 26 -1.138 4.056 -10.898 1.00 0.00 N ATOM 0 H ASN A 26 -3.207 0.436 -8.251 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.599 0.327 -10.910 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.494 2.237 -11.929 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.827 2.808 -10.944 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.466 4.683 -10.456 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.227 4.038 -11.914 1.00 0.00 H new ATOM 419 N VAL A 27 -1.351 -0.456 -9.113 1.00 0.00 N ATOM 420 CA VAL A 27 -0.078 -1.186 -8.903 1.00 0.00 C ATOM 421 C VAL A 27 1.146 -0.427 -9.443 1.00 0.00 C ATOM 422 O VAL A 27 1.802 -0.866 -10.391 1.00 0.00 O ATOM 423 CB VAL A 27 -0.121 -2.582 -9.574 1.00 0.00 C ATOM 424 CG1 VAL A 27 0.977 -3.486 -9.043 1.00 0.00 C ATOM 425 CG2 VAL A 27 -1.480 -3.239 -9.402 1.00 0.00 C ATOM 0 H VAL A 27 -2.037 -0.611 -8.375 1.00 0.00 H new ATOM 0 HA VAL A 27 0.028 -1.285 -7.823 1.00 0.00 H new ATOM 0 HB VAL A 27 0.050 -2.431 -10.640 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.918 -4.457 -9.534 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.949 -3.035 -9.245 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.853 -3.615 -7.968 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.475 -4.216 -9.884 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.694 -3.360 -8.340 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.247 -2.613 -9.858 1.00 0.00 H new ATOM 435 N PRO A 28 1.443 0.734 -8.848 1.00 0.00 N ATOM 436 CA PRO A 28 2.526 1.629 -9.285 1.00 0.00 C ATOM 437 C PRO A 28 3.783 1.603 -8.406 1.00 0.00 C ATOM 438 O PRO A 28 4.419 2.639 -8.219 1.00 0.00 O ATOM 439 CB PRO A 28 1.837 2.962 -9.068 1.00 0.00 C ATOM 440 CG PRO A 28 1.159 2.765 -7.751 1.00 0.00 C ATOM 441 CD PRO A 28 0.673 1.342 -7.750 1.00 0.00 C ATOM 0 HA PRO A 28 2.891 1.379 -10.281 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.549 3.787 -9.038 1.00 0.00 H new ATOM 0 HB3 PRO A 28 1.124 3.184 -9.862 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.848 2.944 -6.926 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.330 3.462 -7.630 1.00 0.00 H new ATOM 0 HD2 PRO A 28 0.868 0.849 -6.798 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.401 1.281 -7.927 1.00 0.00 H new ATOM 449 N HIS A 29 4.158 0.451 -7.881 1.00 0.00 N ATOM 450 CA HIS A 29 5.096 0.434 -6.755 1.00 0.00 C ATOM 451 C HIS A 29 6.241 -0.554 -6.885 1.00 0.00 C ATOM 452 O HIS A 29 6.311 -1.350 -7.819 1.00 0.00 O ATOM 453 CB HIS A 29 4.335 0.113 -5.479 1.00 0.00 C ATOM 454 CG HIS A 29 3.531 -1.149 -5.592 1.00 0.00 C ATOM 455 ND1 HIS A 29 2.174 -1.161 -5.801 1.00 0.00 N ATOM 456 CD2 HIS A 29 3.917 -2.448 -5.571 1.00 0.00 C ATOM 457 CE1 HIS A 29 1.761 -2.410 -5.906 1.00 0.00 C ATOM 458 NE2 HIS A 29 2.797 -3.212 -5.772 1.00 0.00 N ATOM 0 H HIS A 29 3.843 -0.465 -8.199 1.00 0.00 H new ATOM 0 HA HIS A 29 5.547 1.426 -6.738 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.040 0.018 -4.653 1.00 0.00 H new ATOM 0 HB3 HIS A 29 3.671 0.943 -5.237 1.00 0.00 H new ATOM 0 HD2 HIS A 29 4.922 -2.814 -5.423 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.741 -2.723 -6.074 1.00 0.00 H new ATOM 0 HE2 HIS A 29 2.770 -4.231 -5.811 1.00 0.00 H new ATOM 467 N ARG A 30 7.125 -0.485 -5.892 1.00 0.00 N ATOM 468 CA ARG A 30 8.194 -1.454 -5.728 1.00 0.00 C ATOM 469 C ARG A 30 7.768 -2.559 -4.768 1.00 0.00 C ATOM 470 O ARG A 30 7.113 -2.294 -3.763 1.00 0.00 O ATOM 471 CB ARG A 30 9.450 -0.759 -5.201 1.00 0.00 C ATOM 472 CG ARG A 30 10.530 -1.719 -4.734 1.00 0.00 C ATOM 473 CD ARG A 30 11.647 -0.987 -4.013 1.00 0.00 C ATOM 474 NE ARG A 30 12.676 -1.900 -3.512 1.00 0.00 N ATOM 475 CZ ARG A 30 13.984 -1.676 -3.634 1.00 0.00 C ATOM 476 NH1 ARG A 30 14.414 -0.615 -4.307 1.00 0.00 N ATOM 477 NH2 ARG A 30 14.858 -2.523 -3.102 1.00 0.00 N ATOM 0 H ARG A 30 7.116 0.246 -5.181 1.00 0.00 H new ATOM 0 HA ARG A 30 8.413 -1.901 -6.698 1.00 0.00 H new ATOM 0 HB2 ARG A 30 9.858 -0.122 -5.986 1.00 0.00 H new ATOM 0 HB3 ARG A 30 9.173 -0.107 -4.372 1.00 0.00 H new ATOM 0 HG2 ARG A 30 10.094 -2.465 -4.070 1.00 0.00 H new ATOM 0 HG3 ARG A 30 10.938 -2.255 -5.591 1.00 0.00 H new ATOM 0 HD2 ARG A 30 12.103 -0.266 -4.691 1.00 0.00 H new ATOM 0 HD3 ARG A 30 11.229 -0.421 -3.180 1.00 0.00 H new ATOM 0 HE ARG A 30 12.375 -2.755 -3.044 1.00 0.00 H new ATOM 0 HH11 ARG A 30 13.743 0.027 -4.730 1.00 0.00 H new ATOM 0 HH12 ARG A 30 15.415 -0.442 -4.401 1.00 0.00 H new ATOM 0 HH21 ARG A 30 14.528 -3.347 -2.599 1.00 0.00 H new ATOM 0 HH22 ARG A 30 15.859 -2.350 -3.197 1.00 0.00 H new ATOM 491 N VAL A 31 8.122 -3.786 -5.114 1.00 0.00 N ATOM 492 CA VAL A 31 7.877 -4.949 -4.285 1.00 0.00 C ATOM 493 C VAL A 31 9.190 -5.590 -3.856 1.00 0.00 C ATOM 494 O VAL A 31 10.076 -5.847 -4.669 1.00 0.00 O ATOM 495 CB VAL A 31 7.021 -5.995 -5.023 1.00 0.00 C ATOM 496 CG1 VAL A 31 7.025 -7.334 -4.289 1.00 0.00 C ATOM 497 CG2 VAL A 31 5.604 -5.478 -5.202 1.00 0.00 C ATOM 0 H VAL A 31 8.594 -4.002 -5.992 1.00 0.00 H new ATOM 0 HA VAL A 31 7.333 -4.608 -3.404 1.00 0.00 H new ATOM 0 HB VAL A 31 7.459 -6.162 -6.007 1.00 0.00 H new ATOM 0 HG11 VAL A 31 6.412 -8.050 -4.836 1.00 0.00 H new ATOM 0 HG12 VAL A 31 8.046 -7.708 -4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.620 -7.200 -3.286 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.007 -6.225 -5.725 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.163 -5.280 -4.225 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.624 -4.557 -5.785 1.00 0.00 H new ATOM 507 N SER A 32 9.290 -5.824 -2.569 1.00 0.00 N ATOM 508 CA SER A 32 10.428 -6.483 -1.960 1.00 0.00 C ATOM 509 C SER A 32 9.902 -7.463 -0.912 1.00 0.00 C ATOM 510 O SER A 32 8.721 -7.801 -0.935 1.00 0.00 O ATOM 511 CB SER A 32 11.352 -5.437 -1.324 1.00 0.00 C ATOM 512 OG SER A 32 11.797 -4.496 -2.292 1.00 0.00 O ATOM 0 H SER A 32 8.569 -5.557 -1.899 1.00 0.00 H new ATOM 0 HA SER A 32 11.007 -7.027 -2.707 1.00 0.00 H new ATOM 0 HB2 SER A 32 10.824 -4.919 -0.523 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.211 -5.932 -0.871 1.00 0.00 H new ATOM 0 HG SER A 32 12.775 -4.521 -2.347 1.00 0.00 H new ATOM 518 N GLU A 33 10.757 -7.948 -0.030 1.00 0.00 N ATOM 519 CA GLU A 33 10.310 -8.812 1.058 1.00 0.00 C ATOM 520 C GLU A 33 11.058 -8.477 2.343 1.00 0.00 C ATOM 521 O GLU A 33 12.187 -8.913 2.559 1.00 0.00 O ATOM 522 CB GLU A 33 10.475 -10.288 0.677 1.00 0.00 C ATOM 523 CG GLU A 33 11.825 -10.622 0.067 1.00 0.00 C ATOM 524 CD GLU A 33 11.812 -11.943 -0.665 1.00 0.00 C ATOM 525 OE1 GLU A 33 11.291 -11.984 -1.801 1.00 0.00 O ATOM 526 OE2 GLU A 33 12.313 -12.946 -0.121 1.00 0.00 O ATOM 0 H GLU A 33 11.760 -7.762 -0.041 1.00 0.00 H new ATOM 0 HA GLU A 33 9.249 -8.635 1.235 1.00 0.00 H new ATOM 0 HB2 GLU A 33 10.328 -10.901 1.567 1.00 0.00 H new ATOM 0 HB3 GLU A 33 9.691 -10.560 -0.030 1.00 0.00 H new ATOM 0 HG2 GLU A 33 12.116 -9.830 -0.623 1.00 0.00 H new ATOM 0 HG3 GLU A 33 12.579 -10.652 0.853 1.00 0.00 H new ATOM 533 N GLU A 34 10.413 -7.689 3.190 1.00 0.00 N ATOM 534 CA GLU A 34 11.046 -7.182 4.397 1.00 0.00 C ATOM 535 C GLU A 34 10.376 -7.753 5.642 1.00 0.00 C ATOM 536 O GLU A 34 9.151 -7.721 5.767 1.00 0.00 O ATOM 537 CB GLU A 34 10.971 -5.652 4.433 1.00 0.00 C ATOM 538 CG GLU A 34 11.661 -4.957 3.267 1.00 0.00 C ATOM 539 CD GLU A 34 13.160 -5.176 3.253 1.00 0.00 C ATOM 540 OE1 GLU A 34 13.851 -4.622 4.133 1.00 0.00 O ATOM 541 OE2 GLU A 34 13.653 -5.903 2.367 1.00 0.00 O ATOM 0 H GLU A 34 9.447 -7.386 3.062 1.00 0.00 H new ATOM 0 HA GLU A 34 12.091 -7.493 4.386 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.923 -5.353 4.449 1.00 0.00 H new ATOM 0 HB3 GLU A 34 11.417 -5.301 5.364 1.00 0.00 H new ATOM 0 HG2 GLU A 34 11.237 -5.321 2.331 1.00 0.00 H new ATOM 0 HG3 GLU A 34 11.456 -3.888 3.315 1.00 0.00 H new ATOM 548 N SER A 35 11.191 -8.306 6.536 1.00 0.00 N ATOM 549 CA SER A 35 10.741 -8.763 7.853 1.00 0.00 C ATOM 550 C SER A 35 9.773 -9.951 7.778 1.00 0.00 C ATOM 551 O SER A 35 9.192 -10.351 8.789 1.00 0.00 O ATOM 552 CB SER A 35 10.097 -7.605 8.622 1.00 0.00 C ATOM 553 OG SER A 35 11.027 -6.550 8.822 1.00 0.00 O ATOM 0 H SER A 35 12.187 -8.452 6.369 1.00 0.00 H new ATOM 0 HA SER A 35 11.627 -9.112 8.384 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.233 -7.234 8.071 1.00 0.00 H new ATOM 0 HB3 SER A 35 9.732 -7.961 9.585 1.00 0.00 H new ATOM 0 HG SER A 35 10.594 -5.821 9.313 1.00 0.00 H new ATOM 559 N GLY A 36 9.600 -10.514 6.589 1.00 0.00 N ATOM 560 CA GLY A 36 8.778 -11.692 6.451 1.00 0.00 C ATOM 561 C GLY A 36 7.441 -11.397 5.829 1.00 0.00 C ATOM 562 O GLY A 36 6.518 -12.206 5.898 1.00 0.00 O ATOM 0 H GLY A 36 10.015 -10.174 5.721 1.00 0.00 H new ATOM 0 HA2 GLY A 36 9.303 -12.427 5.842 1.00 0.00 H new ATOM 0 HA3 GLY A 36 8.626 -12.141 7.432 1.00 0.00 H new ATOM 566 N GLN A 37 7.317 -10.220 5.255 1.00 0.00 N ATOM 567 CA GLN A 37 6.215 -9.924 4.388 1.00 0.00 C ATOM 568 C GLN A 37 6.733 -9.213 3.180 1.00 0.00 C ATOM 569 O GLN A 37 7.767 -8.558 3.232 1.00 0.00 O ATOM 570 CB GLN A 37 5.122 -9.111 5.077 1.00 0.00 C ATOM 571 CG GLN A 37 5.514 -8.490 6.406 1.00 0.00 C ATOM 572 CD GLN A 37 4.384 -7.688 7.011 1.00 0.00 C ATOM 573 OE1 GLN A 37 4.607 -6.724 7.742 1.00 0.00 O ATOM 574 NE2 GLN A 37 3.160 -8.087 6.713 1.00 0.00 N ATOM 0 H GLN A 37 7.976 -9.451 5.379 1.00 0.00 H new ATOM 0 HA GLN A 37 5.746 -10.864 4.097 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.805 -8.316 4.403 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.259 -9.757 5.237 1.00 0.00 H new ATOM 0 HG2 GLN A 37 5.813 -9.276 7.100 1.00 0.00 H new ATOM 0 HG3 GLN A 37 6.381 -7.845 6.263 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.021 -8.892 6.102 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.355 -7.590 7.094 1.00 0.00 H new ATOM 583 N GLN A 38 6.043 -9.386 2.082 1.00 0.00 N ATOM 584 CA GLN A 38 6.386 -8.699 0.885 1.00 0.00 C ATOM 585 C GLN A 38 6.105 -7.255 1.115 1.00 0.00 C ATOM 586 O GLN A 38 5.148 -6.914 1.787 1.00 0.00 O ATOM 587 CB GLN A 38 5.538 -9.205 -0.252 1.00 0.00 C ATOM 588 CG GLN A 38 5.643 -10.692 -0.540 1.00 0.00 C ATOM 589 CD GLN A 38 4.396 -11.160 -1.245 1.00 0.00 C ATOM 590 OE1 GLN A 38 4.428 -12.037 -2.107 1.00 0.00 O ATOM 591 NE2 GLN A 38 3.276 -10.589 -0.829 1.00 0.00 N ATOM 0 H GLN A 38 5.236 -10.004 2.002 1.00 0.00 H new ATOM 0 HA GLN A 38 7.434 -8.858 0.631 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.496 -8.968 -0.037 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.810 -8.659 -1.155 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.519 -10.892 -1.157 1.00 0.00 H new ATOM 0 HG3 GLN A 38 5.776 -11.244 0.390 1.00 0.00 H new ATOM 0 HE21 GLN A 38 3.309 -9.866 -0.110 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.381 -10.872 -1.227 1.00 0.00 H new ATOM 600 N VAL A 39 6.942 -6.413 0.596 1.00 0.00 N ATOM 601 CA VAL A 39 6.899 -5.037 0.968 1.00 0.00 C ATOM 602 C VAL A 39 6.871 -4.133 -0.238 1.00 0.00 C ATOM 603 O VAL A 39 7.420 -4.438 -1.278 1.00 0.00 O ATOM 604 CB VAL A 39 8.064 -4.742 1.914 1.00 0.00 C ATOM 605 CG1 VAL A 39 8.170 -3.285 2.241 1.00 0.00 C ATOM 606 CG2 VAL A 39 7.818 -5.541 3.152 1.00 0.00 C ATOM 0 H VAL A 39 7.662 -6.655 -0.085 1.00 0.00 H new ATOM 0 HA VAL A 39 5.970 -4.830 1.499 1.00 0.00 H new ATOM 0 HB VAL A 39 9.008 -5.013 1.441 1.00 0.00 H new ATOM 0 HG11 VAL A 39 9.011 -3.124 2.915 1.00 0.00 H new ATOM 0 HG12 VAL A 39 8.326 -2.717 1.324 1.00 0.00 H new ATOM 0 HG13 VAL A 39 7.250 -2.952 2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.624 -5.366 3.864 1.00 0.00 H new ATOM 0 HG22 VAL A 39 6.870 -5.240 3.597 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.780 -6.601 2.900 1.00 0.00 H new ATOM 616 N LEU A 40 6.205 -3.033 -0.069 1.00 0.00 N ATOM 617 CA LEU A 40 5.860 -2.162 -1.146 1.00 0.00 C ATOM 618 C LEU A 40 6.368 -0.762 -0.835 1.00 0.00 C ATOM 619 O LEU A 40 6.125 -0.212 0.243 1.00 0.00 O ATOM 620 CB LEU A 40 4.348 -2.267 -1.310 1.00 0.00 C ATOM 621 CG LEU A 40 3.671 -1.382 -2.355 1.00 0.00 C ATOM 622 CD1 LEU A 40 2.208 -1.752 -2.455 1.00 0.00 C ATOM 623 CD2 LEU A 40 3.801 0.087 -2.019 1.00 0.00 C ATOM 0 H LEU A 40 5.880 -2.710 0.842 1.00 0.00 H new ATOM 0 HA LEU A 40 6.324 -2.431 -2.095 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.110 -3.304 -1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.893 -2.049 -0.344 1.00 0.00 H new ATOM 0 HG LEU A 40 4.169 -1.549 -3.310 1.00 0.00 H new ATOM 0 HD11 LEU A 40 1.723 -1.121 -3.200 1.00 0.00 H new ATOM 0 HD12 LEU A 40 2.116 -2.797 -2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 40 1.728 -1.604 -1.487 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.306 0.681 -2.787 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.335 0.282 -1.053 1.00 0.00 H new ATOM 0 HD23 LEU A 40 4.856 0.358 -1.974 1.00 0.00 H new ATOM 635 N TRP A 41 7.102 -0.212 -1.781 1.00 0.00 N ATOM 636 CA TRP A 41 7.817 1.029 -1.570 1.00 0.00 C ATOM 637 C TRP A 41 7.406 2.043 -2.636 1.00 0.00 C ATOM 638 O TRP A 41 7.888 1.953 -3.767 1.00 0.00 O ATOM 639 CB TRP A 41 9.349 0.791 -1.674 1.00 0.00 C ATOM 640 CG TRP A 41 9.872 -0.406 -0.911 1.00 0.00 C ATOM 641 CD1 TRP A 41 9.285 -1.624 -0.834 1.00 0.00 C ATOM 642 CD2 TRP A 41 11.100 -0.521 -0.170 1.00 0.00 C ATOM 643 NE1 TRP A 41 10.023 -2.473 -0.069 1.00 0.00 N ATOM 644 CE2 TRP A 41 11.145 -1.829 0.348 1.00 0.00 C ATOM 645 CE3 TRP A 41 12.154 0.347 0.122 1.00 0.00 C ATOM 646 CZ2 TRP A 41 12.192 -2.290 1.132 1.00 0.00 C ATOM 647 CZ3 TRP A 41 13.201 -0.115 0.901 1.00 0.00 C ATOM 648 CH2 TRP A 41 13.211 -1.422 1.400 1.00 0.00 C ATOM 0 H TRP A 41 7.219 -0.611 -2.713 1.00 0.00 H new ATOM 0 HA TRP A 41 7.574 1.407 -0.577 1.00 0.00 H new ATOM 0 HB2 TRP A 41 9.611 0.673 -2.725 1.00 0.00 H new ATOM 0 HB3 TRP A 41 9.863 1.683 -1.315 1.00 0.00 H new ATOM 0 HD1 TRP A 41 8.355 -1.886 -1.316 1.00 0.00 H new ATOM 0 HE1 TRP A 41 9.775 -3.437 0.155 1.00 0.00 H new ATOM 0 HE3 TRP A 41 12.152 1.360 -0.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 12.201 -3.299 1.517 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 14.025 0.545 1.128 1.00 0.00 H new ATOM 0 HH2 TRP A 41 14.040 -1.750 2.009 1.00 0.00 H new ATOM 659 N VAL A 42 6.466 2.948 -2.329 1.00 0.00 N ATOM 660 CA VAL A 42 6.219 4.082 -3.241 1.00 0.00 C ATOM 661 C VAL A 42 5.911 5.458 -2.610 1.00 0.00 C ATOM 662 O VAL A 42 5.326 6.293 -3.296 1.00 0.00 O ATOM 663 CB VAL A 42 5.089 3.826 -4.247 1.00 0.00 C ATOM 664 CG1 VAL A 42 5.646 3.196 -5.496 1.00 0.00 C ATOM 665 CG2 VAL A 42 3.992 2.973 -3.644 1.00 0.00 C ATOM 0 H VAL A 42 5.883 2.925 -1.492 1.00 0.00 H new ATOM 0 HA VAL A 42 7.199 4.139 -3.714 1.00 0.00 H new ATOM 0 HB VAL A 42 4.640 4.784 -4.510 1.00 0.00 H new ATOM 0 HG11 VAL A 42 4.838 3.017 -6.205 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.381 3.865 -5.944 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.123 2.249 -5.244 1.00 0.00 H new ATOM 0 HG21 VAL A 42 3.208 2.812 -4.384 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.405 2.012 -3.338 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.572 3.481 -2.776 1.00 0.00 H new ATOM 675 N PRO A 43 6.246 5.773 -1.346 1.00 0.00 N ATOM 676 CA PRO A 43 5.990 7.104 -0.820 1.00 0.00 C ATOM 677 C PRO A 43 7.215 8.023 -0.868 1.00 0.00 C ATOM 678 O PRO A 43 7.823 8.205 -1.919 1.00 0.00 O ATOM 679 CB PRO A 43 5.631 6.746 0.597 1.00 0.00 C ATOM 680 CG PRO A 43 6.627 5.723 0.954 1.00 0.00 C ATOM 681 CD PRO A 43 6.818 4.915 -0.291 1.00 0.00 C ATOM 0 HA PRO A 43 5.241 7.667 -1.377 1.00 0.00 H new ATOM 0 HB2 PRO A 43 5.690 7.611 1.257 1.00 0.00 H new ATOM 0 HB3 PRO A 43 4.614 6.359 0.668 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.563 6.179 1.276 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.276 5.101 1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.871 4.701 -0.474 1.00 0.00 H new ATOM 0 HD3 PRO A 43 6.304 3.956 -0.230 1.00 0.00 H new ATOM 689 N ASP A 44 7.538 8.618 0.279 1.00 0.00 N ATOM 690 CA ASP A 44 8.738 9.437 0.426 1.00 0.00 C ATOM 691 C ASP A 44 9.145 9.448 1.894 1.00 0.00 C ATOM 692 O ASP A 44 10.140 8.846 2.288 1.00 0.00 O ATOM 693 CB ASP A 44 8.475 10.873 -0.048 1.00 0.00 C ATOM 694 CG ASP A 44 9.690 11.519 -0.685 1.00 0.00 C ATOM 695 OD1 ASP A 44 10.656 11.825 0.040 1.00 0.00 O ATOM 696 OD2 ASP A 44 9.667 11.751 -1.915 1.00 0.00 O ATOM 0 H ASP A 44 6.978 8.546 1.128 1.00 0.00 H new ATOM 0 HA ASP A 44 9.537 9.016 -0.184 1.00 0.00 H new ATOM 0 HB2 ASP A 44 7.655 10.868 -0.766 1.00 0.00 H new ATOM 0 HB3 ASP A 44 8.153 11.476 0.801 1.00 0.00 H new ATOM 701 N GLU A 45 8.332 10.125 2.696 1.00 0.00 N ATOM 702 CA GLU A 45 8.491 10.161 4.143 1.00 0.00 C ATOM 703 C GLU A 45 7.201 10.664 4.767 1.00 0.00 C ATOM 704 O GLU A 45 6.573 9.982 5.574 1.00 0.00 O ATOM 705 CB GLU A 45 9.648 11.072 4.548 1.00 0.00 C ATOM 706 CG GLU A 45 9.813 11.185 6.050 1.00 0.00 C ATOM 707 CD GLU A 45 10.805 12.252 6.444 1.00 0.00 C ATOM 708 OE1 GLU A 45 12.023 11.991 6.385 1.00 0.00 O ATOM 709 OE2 GLU A 45 10.368 13.362 6.807 1.00 0.00 O ATOM 0 H GLU A 45 7.538 10.668 2.357 1.00 0.00 H new ATOM 0 HA GLU A 45 8.715 9.155 4.497 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.572 10.691 4.114 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.485 12.065 4.130 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.847 11.407 6.503 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.139 10.225 6.450 1.00 0.00 H new ATOM 716 N ARG A 46 6.796 11.859 4.362 1.00 0.00 N ATOM 717 CA ARG A 46 5.506 12.404 4.777 1.00 0.00 C ATOM 718 C ARG A 46 4.443 11.756 3.917 1.00 0.00 C ATOM 719 O ARG A 46 3.298 11.553 4.321 1.00 0.00 O ATOM 720 CB ARG A 46 5.480 13.936 4.619 1.00 0.00 C ATOM 721 CG ARG A 46 5.467 14.424 3.169 1.00 0.00 C ATOM 722 CD ARG A 46 4.053 14.666 2.661 1.00 0.00 C ATOM 723 NE ARG A 46 3.402 15.782 3.345 1.00 0.00 N ATOM 724 CZ ARG A 46 2.569 16.636 2.750 1.00 0.00 C ATOM 725 NH1 ARG A 46 2.301 16.521 1.454 1.00 0.00 N ATOM 726 NH2 ARG A 46 2.010 17.613 3.453 1.00 0.00 N ATOM 0 H ARG A 46 7.337 12.469 3.749 1.00 0.00 H new ATOM 0 HA ARG A 46 5.325 12.191 5.831 1.00 0.00 H new ATOM 0 HB2 ARG A 46 4.599 14.326 5.128 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.351 14.355 5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.043 15.346 3.092 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.959 13.687 2.534 1.00 0.00 H new ATOM 0 HD2 ARG A 46 4.083 14.867 1.590 1.00 0.00 H new ATOM 0 HD3 ARG A 46 3.460 13.762 2.799 1.00 0.00 H new ATOM 0 HE ARG A 46 3.597 15.915 4.337 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.733 15.776 0.908 1.00 0.00 H new ATOM 0 HH12 ARG A 46 1.663 17.178 1.005 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.218 17.710 4.447 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.372 18.267 2.999 1.00 0.00 H new ATOM 740 N LEU A 47 4.881 11.401 2.720 1.00 0.00 N ATOM 741 CA LEU A 47 4.035 10.795 1.720 1.00 0.00 C ATOM 742 C LEU A 47 3.697 9.368 2.136 1.00 0.00 C ATOM 743 O LEU A 47 2.620 8.876 1.860 1.00 0.00 O ATOM 744 CB LEU A 47 4.772 10.825 0.374 1.00 0.00 C ATOM 745 CG LEU A 47 3.885 10.819 -0.869 1.00 0.00 C ATOM 746 CD1 LEU A 47 4.712 11.108 -2.109 1.00 0.00 C ATOM 747 CD2 LEU A 47 3.183 9.483 -1.014 1.00 0.00 C ATOM 0 H LEU A 47 5.847 11.530 2.418 1.00 0.00 H new ATOM 0 HA LEU A 47 3.099 11.345 1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.400 11.715 0.345 1.00 0.00 H new ATOM 0 HB3 LEU A 47 5.438 9.963 0.326 1.00 0.00 H new ATOM 0 HG LEU A 47 3.132 11.599 -0.757 1.00 0.00 H new ATOM 0 HD11 LEU A 47 4.066 11.100 -2.987 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.182 12.087 -2.013 1.00 0.00 H new ATOM 0 HD13 LEU A 47 5.482 10.345 -2.219 1.00 0.00 H new ATOM 0 HD21 LEU A 47 2.555 9.497 -1.905 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.925 8.690 -1.105 1.00 0.00 H new ATOM 0 HD23 LEU A 47 2.563 9.301 -0.136 1.00 0.00 H new ATOM 759 N ALA A 48 4.630 8.742 2.837 1.00 0.00 N ATOM 760 CA ALA A 48 4.491 7.373 3.343 1.00 0.00 C ATOM 761 C ALA A 48 3.120 7.095 3.947 1.00 0.00 C ATOM 762 O ALA A 48 2.507 6.051 3.689 1.00 0.00 O ATOM 763 CB ALA A 48 5.570 7.136 4.380 1.00 0.00 C ATOM 0 H ALA A 48 5.523 9.173 3.078 1.00 0.00 H new ATOM 0 HA ALA A 48 4.597 6.691 2.499 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.484 6.122 4.769 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.550 7.267 3.922 1.00 0.00 H new ATOM 0 HB3 ALA A 48 5.453 7.849 5.196 1.00 0.00 H new ATOM 769 N GLU A 49 2.625 8.055 4.700 1.00 0.00 N ATOM 770 CA GLU A 49 1.387 7.885 5.436 1.00 0.00 C ATOM 771 C GLU A 49 0.222 8.104 4.496 1.00 0.00 C ATOM 772 O GLU A 49 -0.776 7.400 4.531 1.00 0.00 O ATOM 773 CB GLU A 49 1.345 8.869 6.599 1.00 0.00 C ATOM 774 CG GLU A 49 2.633 8.881 7.397 1.00 0.00 C ATOM 775 CD GLU A 49 2.549 9.741 8.634 1.00 0.00 C ATOM 776 OE1 GLU A 49 2.854 10.948 8.546 1.00 0.00 O ATOM 777 OE2 GLU A 49 2.196 9.208 9.706 1.00 0.00 O ATOM 0 H GLU A 49 3.064 8.968 4.820 1.00 0.00 H new ATOM 0 HA GLU A 49 1.325 6.876 5.843 1.00 0.00 H new ATOM 0 HB2 GLU A 49 1.149 9.871 6.216 1.00 0.00 H new ATOM 0 HB3 GLU A 49 0.516 8.612 7.258 1.00 0.00 H new ATOM 0 HG2 GLU A 49 2.885 7.861 7.686 1.00 0.00 H new ATOM 0 HG3 GLU A 49 3.443 9.242 6.764 1.00 0.00 H new ATOM 784 N GLN A 50 0.399 9.061 3.614 1.00 0.00 N ATOM 785 CA GLN A 50 -0.569 9.352 2.585 1.00 0.00 C ATOM 786 C GLN A 50 -0.714 8.152 1.646 1.00 0.00 C ATOM 787 O GLN A 50 -1.811 7.843 1.181 1.00 0.00 O ATOM 788 CB GLN A 50 -0.110 10.618 1.841 1.00 0.00 C ATOM 789 CG GLN A 50 -0.331 10.620 0.336 1.00 0.00 C ATOM 790 CD GLN A 50 -1.760 10.938 -0.079 1.00 0.00 C ATOM 791 OE1 GLN A 50 -1.987 11.579 -1.104 1.00 0.00 O ATOM 792 NE2 GLN A 50 -2.731 10.464 0.679 1.00 0.00 N ATOM 0 H GLN A 50 1.223 9.662 3.591 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.553 9.535 3.017 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -0.631 11.475 2.267 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.953 10.764 2.033 1.00 0.00 H new ATOM 0 HG2 GLN A 50 0.339 11.350 -0.118 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -0.057 9.643 -0.063 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -2.508 9.936 1.523 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.705 10.625 0.421 1.00 0.00 H new ATOM 801 N VAL A 51 0.377 7.424 1.459 1.00 0.00 N ATOM 802 CA VAL A 51 0.443 6.429 0.415 1.00 0.00 C ATOM 803 C VAL A 51 -0.297 5.169 0.845 1.00 0.00 C ATOM 804 O VAL A 51 -1.293 4.821 0.257 1.00 0.00 O ATOM 805 CB VAL A 51 1.915 6.151 -0.046 1.00 0.00 C ATOM 806 CG1 VAL A 51 2.526 4.888 0.542 1.00 0.00 C ATOM 807 CG2 VAL A 51 1.990 6.115 -1.562 1.00 0.00 C ATOM 0 H VAL A 51 1.225 7.508 2.020 1.00 0.00 H new ATOM 0 HA VAL A 51 -0.063 6.820 -0.468 1.00 0.00 H new ATOM 0 HB VAL A 51 2.511 6.977 0.342 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.545 4.770 0.172 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.541 4.963 1.629 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.931 4.024 0.246 1.00 0.00 H new ATOM 0 HG21 VAL A 51 3.017 5.921 -1.871 1.00 0.00 H new ATOM 0 HG22 VAL A 51 1.342 5.324 -1.940 1.00 0.00 H new ATOM 0 HG23 VAL A 51 1.665 7.074 -1.965 1.00 0.00 H new ATOM 817 N ARG A 52 0.119 4.524 1.910 1.00 0.00 N ATOM 818 CA ARG A 52 -0.529 3.278 2.285 1.00 0.00 C ATOM 819 C ARG A 52 -1.799 3.553 3.051 1.00 0.00 C ATOM 820 O ARG A 52 -2.801 2.885 2.845 1.00 0.00 O ATOM 821 CB ARG A 52 0.409 2.407 3.114 1.00 0.00 C ATOM 822 CG ARG A 52 0.578 2.887 4.547 1.00 0.00 C ATOM 823 CD ARG A 52 1.585 2.064 5.302 1.00 0.00 C ATOM 824 NE ARG A 52 1.853 2.610 6.634 1.00 0.00 N ATOM 825 CZ ARG A 52 2.222 1.870 7.677 1.00 0.00 C ATOM 826 NH1 ARG A 52 2.261 0.550 7.565 1.00 0.00 N ATOM 827 NH2 ARG A 52 2.527 2.445 8.832 1.00 0.00 N ATOM 0 H ARG A 52 0.880 4.825 2.519 1.00 0.00 H new ATOM 0 HA ARG A 52 -0.781 2.739 1.372 1.00 0.00 H new ATOM 0 HB2 ARG A 52 0.029 1.386 3.124 1.00 0.00 H new ATOM 0 HB3 ARG A 52 1.386 2.378 2.632 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.891 3.931 4.545 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -0.383 2.844 5.060 1.00 0.00 H new ATOM 0 HD2 ARG A 52 1.220 1.041 5.396 1.00 0.00 H new ATOM 0 HD3 ARG A 52 2.515 2.019 4.735 1.00 0.00 H new ATOM 0 HE ARG A 52 1.751 3.616 6.770 1.00 0.00 H new ATOM 0 HH11 ARG A 52 2.009 0.105 6.682 1.00 0.00 H new ATOM 0 HH12 ARG A 52 2.543 -0.021 8.361 1.00 0.00 H new ATOM 0 HH21 ARG A 52 2.480 3.460 8.925 1.00 0.00 H new ATOM 0 HH22 ARG A 52 2.809 1.873 9.628 1.00 0.00 H new ATOM 841 N GLU A 53 -1.766 4.577 3.883 1.00 0.00 N ATOM 842 CA GLU A 53 -2.812 4.793 4.856 1.00 0.00 C ATOM 843 C GLU A 53 -3.975 5.535 4.263 1.00 0.00 C ATOM 844 O GLU A 53 -5.053 5.510 4.819 1.00 0.00 O ATOM 845 CB GLU A 53 -2.278 5.544 6.056 1.00 0.00 C ATOM 846 CG GLU A 53 -1.078 4.865 6.675 1.00 0.00 C ATOM 847 CD GLU A 53 -0.503 5.623 7.847 1.00 0.00 C ATOM 848 OE1 GLU A 53 -1.268 5.977 8.765 1.00 0.00 O ATOM 849 OE2 GLU A 53 0.722 5.859 7.858 1.00 0.00 O ATOM 0 H GLU A 53 -1.021 5.273 3.902 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.164 3.813 5.177 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.005 6.555 5.756 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.066 5.635 6.804 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -1.363 3.865 7.002 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -0.306 4.743 5.915 1.00 0.00 H new ATOM 856 N LEU A 54 -3.774 6.231 3.165 1.00 0.00 N ATOM 857 CA LEU A 54 -4.908 6.834 2.514 1.00 0.00 C ATOM 858 C LEU A 54 -5.313 6.047 1.298 1.00 0.00 C ATOM 859 O LEU A 54 -6.473 6.024 0.954 1.00 0.00 O ATOM 860 CB LEU A 54 -4.691 8.304 2.184 1.00 0.00 C ATOM 861 CG LEU A 54 -4.760 9.216 3.404 1.00 0.00 C ATOM 862 CD1 LEU A 54 -3.471 9.116 4.198 1.00 0.00 C ATOM 863 CD2 LEU A 54 -5.038 10.653 2.990 1.00 0.00 C ATOM 0 H LEU A 54 -2.870 6.388 2.720 1.00 0.00 H new ATOM 0 HA LEU A 54 -5.731 6.804 3.228 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -3.718 8.422 1.706 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -5.442 8.621 1.460 1.00 0.00 H new ATOM 0 HG LEU A 54 -5.584 8.891 4.039 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -3.528 9.770 5.068 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -3.325 8.087 4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -2.633 9.419 3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -5.083 11.285 3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -4.241 11.004 2.335 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -5.990 10.702 2.461 1.00 0.00 H new ATOM 875 N TYR A 55 -4.393 5.340 0.676 1.00 0.00 N ATOM 876 CA TYR A 55 -4.781 4.551 -0.484 1.00 0.00 C ATOM 877 C TYR A 55 -5.743 3.472 -0.027 1.00 0.00 C ATOM 878 O TYR A 55 -6.650 3.086 -0.748 1.00 0.00 O ATOM 879 CB TYR A 55 -3.589 3.920 -1.210 1.00 0.00 C ATOM 880 CG TYR A 55 -2.776 4.891 -2.048 1.00 0.00 C ATOM 881 CD1 TYR A 55 -3.172 6.212 -2.210 1.00 0.00 C ATOM 882 CD2 TYR A 55 -1.598 4.484 -2.665 1.00 0.00 C ATOM 883 CE1 TYR A 55 -2.420 7.099 -2.958 1.00 0.00 C ATOM 884 CE2 TYR A 55 -0.841 5.365 -3.416 1.00 0.00 C ATOM 885 CZ TYR A 55 -1.257 6.670 -3.561 1.00 0.00 C ATOM 886 OH TYR A 55 -0.506 7.551 -4.309 1.00 0.00 O ATOM 0 H TYR A 55 -3.408 5.291 0.937 1.00 0.00 H new ATOM 0 HA TYR A 55 -5.253 5.221 -1.203 1.00 0.00 H new ATOM 0 HB2 TYR A 55 -2.933 3.459 -0.472 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -3.954 3.121 -1.855 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -4.084 6.553 -1.743 1.00 0.00 H new ATOM 0 HD2 TYR A 55 -1.268 3.461 -2.556 1.00 0.00 H new ATOM 0 HE1 TYR A 55 -2.742 8.124 -3.069 1.00 0.00 H new ATOM 0 HE2 TYR A 55 0.072 5.031 -3.886 1.00 0.00 H new ATOM 0 HH TYR A 55 0.283 7.090 -4.664 1.00 0.00 H new ATOM 896 N ARG A 56 -5.564 3.043 1.213 1.00 0.00 N ATOM 897 CA ARG A 56 -6.410 2.009 1.795 1.00 0.00 C ATOM 898 C ARG A 56 -7.808 2.504 2.180 1.00 0.00 C ATOM 899 O ARG A 56 -8.643 1.697 2.570 1.00 0.00 O ATOM 900 CB ARG A 56 -5.739 1.400 3.024 1.00 0.00 C ATOM 901 CG ARG A 56 -5.294 2.422 4.023 1.00 0.00 C ATOM 902 CD ARG A 56 -4.595 1.797 5.230 1.00 0.00 C ATOM 903 NE ARG A 56 -5.452 0.836 5.930 1.00 0.00 N ATOM 904 CZ ARG A 56 -5.182 -0.466 6.060 1.00 0.00 C ATOM 905 NH1 ARG A 56 -4.099 -0.992 5.500 1.00 0.00 N ATOM 906 NH2 ARG A 56 -6.010 -1.242 6.749 1.00 0.00 N ATOM 0 H ARG A 56 -4.839 3.395 1.838 1.00 0.00 H new ATOM 0 HA ARG A 56 -6.538 1.257 1.016 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.433 0.711 3.504 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.877 0.814 2.706 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.617 3.126 3.540 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.158 2.993 4.363 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.684 1.297 4.901 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.295 2.584 5.921 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.315 1.186 6.347 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -3.464 -0.401 4.964 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -3.902 -1.987 5.606 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.847 -0.843 7.175 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -5.810 -2.237 6.852 1.00 0.00 H new ATOM 920 N ARG A 57 -8.085 3.812 2.097 1.00 0.00 N ATOM 921 CA ARG A 57 -9.356 4.309 2.643 1.00 0.00 C ATOM 922 C ARG A 57 -9.885 5.584 1.977 1.00 0.00 C ATOM 923 O ARG A 57 -11.072 5.865 2.063 1.00 0.00 O ATOM 924 CB ARG A 57 -9.203 4.520 4.146 1.00 0.00 C ATOM 925 CG ARG A 57 -7.771 4.800 4.549 1.00 0.00 C ATOM 926 CD ARG A 57 -7.597 4.921 6.046 1.00 0.00 C ATOM 927 NE ARG A 57 -8.412 5.986 6.625 1.00 0.00 N ATOM 928 CZ ARG A 57 -7.961 6.855 7.525 1.00 0.00 C ATOM 929 NH1 ARG A 57 -6.687 6.820 7.902 1.00 0.00 N ATOM 930 NH2 ARG A 57 -8.782 7.761 8.042 1.00 0.00 N ATOM 0 H ARG A 57 -7.479 4.517 1.678 1.00 0.00 H new ATOM 0 HA ARG A 57 -10.104 3.546 2.427 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -9.834 5.352 4.459 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -9.559 3.634 4.672 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.131 4.000 4.177 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.438 5.723 4.073 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -7.859 3.973 6.516 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -6.547 5.109 6.271 1.00 0.00 H new ATOM 0 HE ARG A 57 -9.382 6.068 6.322 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -6.055 6.127 7.501 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -6.341 7.486 8.592 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -9.759 7.791 7.749 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -8.436 8.428 8.732 1.00 0.00 H new ATOM 944 N TYR A 58 -9.035 6.361 1.335 1.00 0.00 N ATOM 945 CA TYR A 58 -9.507 7.549 0.632 1.00 0.00 C ATOM 946 C TYR A 58 -9.432 7.357 -0.898 1.00 0.00 C ATOM 947 O TYR A 58 -10.468 7.167 -1.527 1.00 0.00 O ATOM 948 CB TYR A 58 -8.774 8.817 1.103 1.00 0.00 C ATOM 949 CG TYR A 58 -9.119 9.278 2.501 1.00 0.00 C ATOM 950 CD1 TYR A 58 -8.966 8.429 3.576 1.00 0.00 C ATOM 951 CD2 TYR A 58 -9.561 10.573 2.743 1.00 0.00 C ATOM 952 CE1 TYR A 58 -9.248 8.842 4.861 1.00 0.00 C ATOM 953 CE2 TYR A 58 -9.855 10.998 4.026 1.00 0.00 C ATOM 954 CZ TYR A 58 -9.692 10.127 5.083 1.00 0.00 C ATOM 955 OH TYR A 58 -9.965 10.545 6.369 1.00 0.00 O ATOM 0 H TYR A 58 -8.029 6.200 1.282 1.00 0.00 H new ATOM 0 HA TYR A 58 -10.558 7.691 0.883 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.700 8.637 1.052 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -8.995 9.625 0.406 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -8.618 7.420 3.409 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -9.677 11.258 1.916 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -9.121 8.161 5.690 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -10.209 12.004 4.199 1.00 0.00 H new ATOM 0 HH TYR A 58 -10.267 11.477 6.353 1.00 0.00 H new ATOM 965 N PRO A 59 -8.233 7.422 -1.539 1.00 0.00 N ATOM 966 CA PRO A 59 -8.066 7.054 -2.954 1.00 0.00 C ATOM 967 C PRO A 59 -8.750 5.754 -3.372 1.00 0.00 C ATOM 968 O PRO A 59 -9.276 5.676 -4.475 1.00 0.00 O ATOM 969 CB PRO A 59 -6.554 6.905 -3.071 1.00 0.00 C ATOM 970 CG PRO A 59 -6.036 7.958 -2.171 1.00 0.00 C ATOM 971 CD PRO A 59 -6.969 7.972 -1.002 1.00 0.00 C ATOM 0 HA PRO A 59 -8.525 7.798 -3.605 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.223 5.914 -2.762 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.214 7.050 -4.096 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.015 7.740 -1.857 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.016 8.927 -2.670 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.588 7.365 -0.181 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.107 8.981 -0.615 1.00 0.00 H new