USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 474 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 MET CE :methyl -113:sc= -0.36 (180deg=-0.286) USER MOD Set 1.2: A 60 ASN :FLIP amide:sc= -0.324 F(o=-1.3,f=-0.68) USER MOD Set 2.1: A 20 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= -0.199 X(o=-0.2,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 165:sc= -4.52! USER MOD Single : A 23 GLN : amide:sc= -3.87 K(o=-3.9,f=-14!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -120:sc= 0.378 USER MOD Single : A 35 TYR OH : rot 150:sc= -0.508 USER MOD Single : A 36 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.1) USER MOD Single : A 37 GLN : amide:sc= -0.608 K(o=-0.61,f=-4.3!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ -175:sc= 0.264 (180deg=0.239) USER MOD Single : A 48 GLN : amide:sc= -0.257 X(o=-0.26,f=-0.15) USER MOD Single : A 49 MET CE :methyl -163:sc= -2.94! (180deg=-3.58!) USER MOD Single : A 50 TYR OH : rot 180:sc= -0.142 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.513 K(o=-0.51,f=-3) USER MOD Single : A 57 THR OG1 : rot -95:sc= 1.79 USER MOD ----------------------------------------------------------------- ATOM 53 N LEU A 4 -11.830 -1.541 -1.751 1.00 0.00 N ATOM 54 CA LEU A 4 -11.302 -1.542 -0.401 1.00 0.00 C ATOM 55 C LEU A 4 -12.382 -1.882 0.611 1.00 0.00 C ATOM 56 O LEU A 4 -13.271 -1.078 0.892 1.00 0.00 O ATOM 57 CB LEU A 4 -10.673 -0.194 -0.068 1.00 0.00 C ATOM 58 CG LEU A 4 -9.314 -0.286 0.621 1.00 0.00 C ATOM 59 CD1 LEU A 4 -9.375 -1.233 1.811 1.00 0.00 C ATOM 60 CD2 LEU A 4 -8.247 -0.736 -0.367 1.00 0.00 C ATOM 0 HA LEU A 4 -10.531 -2.311 -0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.562 0.379 -0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.355 0.363 0.574 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.049 0.705 0.989 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.396 -1.283 2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -10.109 -0.868 2.529 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -9.664 -2.227 1.470 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.284 -0.797 0.140 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.510 -1.716 -0.765 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.182 -0.018 -1.185 1.00 0.00 H new ATOM 72 N ASP A 5 -12.287 -3.084 1.155 1.00 0.00 N ATOM 73 CA ASP A 5 -13.244 -3.554 2.148 1.00 0.00 C ATOM 74 C ASP A 5 -13.198 -2.673 3.394 1.00 0.00 C ATOM 75 O ASP A 5 -12.382 -1.755 3.481 1.00 0.00 O ATOM 76 CB ASP A 5 -12.949 -5.010 2.519 1.00 0.00 C ATOM 77 CG ASP A 5 -14.077 -5.946 2.130 1.00 0.00 C ATOM 78 OD1 ASP A 5 -14.597 -5.812 1.002 1.00 0.00 O ATOM 79 OD2 ASP A 5 -14.440 -6.813 2.952 1.00 0.00 O ATOM 0 H ASP A 5 -11.554 -3.756 0.926 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.244 -3.496 1.719 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.030 -5.328 2.027 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -12.776 -5.081 3.593 1.00 0.00 H new ATOM 84 N PRO A 6 -14.073 -2.936 4.379 1.00 0.00 N ATOM 85 CA PRO A 6 -14.124 -2.160 5.615 1.00 0.00 C ATOM 86 C PRO A 6 -13.102 -2.627 6.648 1.00 0.00 C ATOM 87 O PRO A 6 -13.407 -2.720 7.836 1.00 0.00 O ATOM 88 CB PRO A 6 -15.543 -2.416 6.111 1.00 0.00 C ATOM 89 CG PRO A 6 -15.859 -3.798 5.645 1.00 0.00 C ATOM 90 CD PRO A 6 -15.089 -4.009 4.363 1.00 0.00 C ATOM 0 HA PRO A 6 -13.888 -1.108 5.452 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -15.604 -2.340 7.197 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -16.244 -1.689 5.701 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -15.572 -4.535 6.395 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -16.930 -3.915 5.477 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -14.627 -4.996 4.332 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -15.737 -3.933 3.490 1.00 0.00 H new ATOM 98 N VAL A 7 -11.888 -2.909 6.187 1.00 0.00 N ATOM 99 CA VAL A 7 -10.820 -3.355 7.070 1.00 0.00 C ATOM 100 C VAL A 7 -9.462 -3.178 6.412 1.00 0.00 C ATOM 101 O VAL A 7 -8.590 -2.504 6.952 1.00 0.00 O ATOM 102 CB VAL A 7 -10.996 -4.828 7.496 1.00 0.00 C ATOM 103 CG1 VAL A 7 -12.026 -4.943 8.609 1.00 0.00 C ATOM 104 CG2 VAL A 7 -11.385 -5.697 6.307 1.00 0.00 C ATOM 0 H VAL A 7 -11.620 -2.836 5.205 1.00 0.00 H new ATOM 0 HA VAL A 7 -10.874 -2.733 7.964 1.00 0.00 H new ATOM 0 HB VAL A 7 -10.040 -5.188 7.875 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -12.136 -5.989 8.896 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -11.696 -4.363 9.471 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -12.984 -4.560 8.259 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -11.503 -6.730 6.634 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.326 -5.340 5.888 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -10.605 -5.644 5.547 1.00 0.00 H new ATOM 114 N GLN A 8 -9.289 -3.770 5.233 1.00 0.00 N ATOM 115 CA GLN A 8 -8.032 -3.651 4.505 1.00 0.00 C ATOM 116 C GLN A 8 -7.609 -2.189 4.415 1.00 0.00 C ATOM 117 O GLN A 8 -6.422 -1.877 4.325 1.00 0.00 O ATOM 118 CB GLN A 8 -8.174 -4.246 3.103 1.00 0.00 C ATOM 119 CG GLN A 8 -7.822 -5.723 3.030 1.00 0.00 C ATOM 120 CD GLN A 8 -7.989 -6.295 1.636 1.00 0.00 C ATOM 121 OE1 GLN A 8 -8.617 -7.338 1.450 1.00 0.00 O ATOM 122 NE2 GLN A 8 -7.425 -5.613 0.644 1.00 0.00 N ATOM 0 H GLN A 8 -9.999 -4.333 4.765 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.264 -4.205 5.045 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -9.200 -4.108 2.761 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.532 -3.694 2.416 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.791 -5.863 3.355 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.453 -6.278 3.724 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.914 -4.753 0.843 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.504 -5.950 -0.316 1.00 0.00 H new ATOM 131 N LYS A 9 -8.587 -1.290 4.457 1.00 0.00 N ATOM 132 CA LYS A 9 -8.306 0.137 4.398 1.00 0.00 C ATOM 133 C LYS A 9 -7.350 0.524 5.520 1.00 0.00 C ATOM 134 O LYS A 9 -6.562 1.460 5.389 1.00 0.00 O ATOM 135 CB LYS A 9 -9.600 0.947 4.509 1.00 0.00 C ATOM 136 CG LYS A 9 -10.558 0.424 5.567 1.00 0.00 C ATOM 137 CD LYS A 9 -11.351 1.552 6.205 1.00 0.00 C ATOM 138 CE LYS A 9 -10.722 2.005 7.512 1.00 0.00 C ATOM 139 NZ LYS A 9 -11.750 2.375 8.525 1.00 0.00 N ATOM 0 H LYS A 9 -9.577 -1.525 4.531 1.00 0.00 H new ATOM 0 HA LYS A 9 -7.841 0.360 3.438 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -9.351 1.983 4.737 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.104 0.945 3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -11.243 -0.294 5.116 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.998 -0.109 6.336 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.407 2.394 5.516 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.374 1.221 6.387 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.093 1.207 7.908 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -10.072 2.860 7.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.280 2.678 9.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.334 3.153 8.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.354 1.552 8.723 1.00 0.00 H new ATOM 153 N LEU A 10 -7.434 -0.210 6.628 1.00 0.00 N ATOM 154 CA LEU A 10 -6.585 0.044 7.785 1.00 0.00 C ATOM 155 C LEU A 10 -5.111 -0.139 7.447 1.00 0.00 C ATOM 156 O LEU A 10 -4.287 0.724 7.747 1.00 0.00 O ATOM 157 CB LEU A 10 -6.974 -0.885 8.941 1.00 0.00 C ATOM 158 CG LEU A 10 -6.571 -2.355 8.776 1.00 0.00 C ATOM 159 CD1 LEU A 10 -5.141 -2.582 9.246 1.00 0.00 C ATOM 160 CD2 LEU A 10 -7.535 -3.259 9.531 1.00 0.00 C ATOM 0 H LEU A 10 -8.084 -0.987 6.747 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.736 1.081 8.086 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -6.522 -0.504 9.857 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -8.055 -0.836 9.074 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.621 -2.606 7.716 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.879 -3.632 9.119 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.462 -1.965 8.658 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -5.057 -2.312 10.299 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.234 -4.299 9.403 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.519 -3.004 10.591 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -8.543 -3.122 9.141 1.00 0.00 H new ATOM 172 N PHE A 11 -4.782 -1.264 6.826 1.00 0.00 N ATOM 173 CA PHE A 11 -3.406 -1.546 6.458 1.00 0.00 C ATOM 174 C PHE A 11 -2.959 -0.610 5.347 1.00 0.00 C ATOM 175 O PHE A 11 -1.788 -0.238 5.267 1.00 0.00 O ATOM 176 CB PHE A 11 -3.262 -3.018 6.051 1.00 0.00 C ATOM 177 CG PHE A 11 -3.444 -3.278 4.586 1.00 0.00 C ATOM 178 CD1 PHE A 11 -2.431 -3.008 3.683 1.00 0.00 C ATOM 179 CD2 PHE A 11 -4.633 -3.799 4.121 1.00 0.00 C ATOM 180 CE1 PHE A 11 -2.605 -3.253 2.335 1.00 0.00 C ATOM 181 CE2 PHE A 11 -4.817 -4.048 2.777 1.00 0.00 C ATOM 182 CZ PHE A 11 -3.801 -3.774 1.880 1.00 0.00 C ATOM 0 H PHE A 11 -5.448 -1.992 6.568 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.758 -1.373 7.318 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.274 -3.370 6.350 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -3.992 -3.608 6.605 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.495 -2.602 4.036 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.430 -4.015 4.818 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.808 -3.038 1.638 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.753 -4.456 2.426 1.00 0.00 H new ATOM 0 HZ PHE A 11 -3.942 -3.967 0.827 1.00 0.00 H new ATOM 192 N VAL A 12 -3.906 -0.213 4.506 1.00 0.00 N ATOM 193 CA VAL A 12 -3.616 0.702 3.416 1.00 0.00 C ATOM 194 C VAL A 12 -3.189 2.058 3.964 1.00 0.00 C ATOM 195 O VAL A 12 -2.462 2.803 3.306 1.00 0.00 O ATOM 196 CB VAL A 12 -4.837 0.890 2.495 1.00 0.00 C ATOM 197 CG1 VAL A 12 -4.464 1.713 1.270 1.00 0.00 C ATOM 198 CG2 VAL A 12 -5.412 -0.459 2.084 1.00 0.00 C ATOM 0 H VAL A 12 -4.880 -0.512 4.560 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.805 0.267 2.832 1.00 0.00 H new ATOM 0 HB VAL A 12 -5.603 1.432 3.049 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.340 1.834 0.633 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -4.106 2.693 1.585 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.678 1.202 0.714 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.273 -0.305 1.434 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.653 -1.031 1.551 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.722 -1.008 2.973 1.00 0.00 H new ATOM 208 N ASP A 13 -3.642 2.375 5.178 1.00 0.00 N ATOM 209 CA ASP A 13 -3.298 3.643 5.806 1.00 0.00 C ATOM 210 C ASP A 13 -2.040 3.520 6.664 1.00 0.00 C ATOM 211 O ASP A 13 -1.691 4.444 7.398 1.00 0.00 O ATOM 212 CB ASP A 13 -4.465 4.153 6.653 1.00 0.00 C ATOM 213 CG ASP A 13 -4.203 5.533 7.227 1.00 0.00 C ATOM 214 OD1 ASP A 13 -4.531 6.529 6.549 1.00 0.00 O ATOM 215 OD2 ASP A 13 -3.671 5.616 8.353 1.00 0.00 O ATOM 0 H ASP A 13 -4.244 1.773 5.740 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.094 4.361 5.011 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.368 4.182 6.043 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -4.652 3.453 7.467 1.00 0.00 H new ATOM 220 N LYS A 14 -1.344 2.394 6.545 1.00 0.00 N ATOM 221 CA LYS A 14 -0.108 2.184 7.286 1.00 0.00 C ATOM 222 C LYS A 14 1.012 1.983 6.297 1.00 0.00 C ATOM 223 O LYS A 14 2.128 2.467 6.488 1.00 0.00 O ATOM 224 CB LYS A 14 -0.197 0.986 8.248 1.00 0.00 C ATOM 225 CG LYS A 14 -1.460 0.153 8.122 1.00 0.00 C ATOM 226 CD LYS A 14 -2.235 0.101 9.428 1.00 0.00 C ATOM 227 CE LYS A 14 -2.627 1.492 9.903 1.00 0.00 C ATOM 228 NZ LYS A 14 -2.398 1.666 11.363 1.00 0.00 N ATOM 0 H LYS A 14 -1.615 1.616 5.944 1.00 0.00 H new ATOM 0 HA LYS A 14 0.079 3.062 7.904 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.664 0.340 8.080 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.124 1.355 9.271 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.094 0.570 7.340 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.198 -0.859 7.814 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.131 -0.505 9.296 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.630 -0.388 10.192 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.052 2.238 9.354 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.678 1.670 9.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.678 2.627 11.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.966 0.971 11.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.390 1.522 11.576 1.00 0.00 H new ATOM 242 N ILE A 15 0.691 1.298 5.212 1.00 0.00 N ATOM 243 CA ILE A 15 1.652 1.073 4.165 1.00 0.00 C ATOM 244 C ILE A 15 1.826 2.360 3.357 1.00 0.00 C ATOM 245 O ILE A 15 2.802 2.536 2.632 1.00 0.00 O ATOM 246 CB ILE A 15 1.220 -0.076 3.240 1.00 0.00 C ATOM 247 CG1 ILE A 15 -0.130 0.241 2.608 1.00 0.00 C ATOM 248 CG2 ILE A 15 1.155 -1.384 4.016 1.00 0.00 C ATOM 249 CD1 ILE A 15 -0.357 -0.483 1.304 1.00 0.00 C ATOM 0 H ILE A 15 -0.229 0.892 5.041 1.00 0.00 H new ATOM 0 HA ILE A 15 2.600 0.789 4.622 1.00 0.00 H new ATOM 0 HB ILE A 15 1.958 -0.186 2.446 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.923 -0.024 3.307 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.202 1.315 2.438 1.00 0.00 H new ATOM 0 HG21 ILE A 15 0.848 -2.189 3.348 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.138 -1.611 4.429 1.00 0.00 H new ATOM 0 HG23 ILE A 15 0.433 -1.290 4.827 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -1.335 -0.215 0.905 1.00 0.00 H new ATOM 0 HD12 ILE A 15 0.416 -0.199 0.591 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.316 -1.559 1.473 1.00 0.00 H new ATOM 261 N ARG A 16 0.890 3.285 3.510 1.00 0.00 N ATOM 262 CA ARG A 16 1.001 4.553 2.822 1.00 0.00 C ATOM 263 C ARG A 16 1.763 5.532 3.702 1.00 0.00 C ATOM 264 O ARG A 16 1.905 6.708 3.365 1.00 0.00 O ATOM 265 CB ARG A 16 -0.380 5.107 2.468 1.00 0.00 C ATOM 266 CG ARG A 16 -1.022 4.423 1.272 1.00 0.00 C ATOM 267 CD ARG A 16 -2.404 4.987 0.976 1.00 0.00 C ATOM 268 NE ARG A 16 -3.203 5.148 2.189 1.00 0.00 N ATOM 269 CZ ARG A 16 -3.201 6.246 2.944 1.00 0.00 C ATOM 270 NH1 ARG A 16 -2.441 7.285 2.619 1.00 0.00 N ATOM 271 NH2 ARG A 16 -3.962 6.304 4.028 1.00 0.00 N ATOM 0 H ARG A 16 0.061 3.181 4.095 1.00 0.00 H new ATOM 0 HA ARG A 16 1.544 4.406 1.888 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.037 5.002 3.332 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -0.292 6.174 2.262 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -0.384 4.546 0.397 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.099 3.353 1.463 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.303 5.952 0.478 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -2.925 4.325 0.284 1.00 0.00 H new ATOM 0 HE ARG A 16 -3.799 4.372 2.476 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -1.853 7.246 1.786 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.445 8.122 3.202 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -4.548 5.509 4.283 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.962 7.144 4.607 1.00 0.00 H new ATOM 285 N GLU A 17 2.251 5.033 4.843 1.00 0.00 N ATOM 286 CA GLU A 17 3.000 5.853 5.779 1.00 0.00 C ATOM 287 C GLU A 17 4.467 5.431 5.838 1.00 0.00 C ATOM 288 O GLU A 17 5.337 6.225 6.197 1.00 0.00 O ATOM 289 CB GLU A 17 2.378 5.761 7.170 1.00 0.00 C ATOM 290 CG GLU A 17 0.858 5.705 7.156 1.00 0.00 C ATOM 291 CD GLU A 17 0.228 7.042 6.821 1.00 0.00 C ATOM 292 OE1 GLU A 17 0.241 7.939 7.691 1.00 0.00 O ATOM 293 OE2 GLU A 17 -0.281 7.194 5.691 1.00 0.00 O ATOM 0 H GLU A 17 2.136 4.062 5.134 1.00 0.00 H new ATOM 0 HA GLU A 17 2.957 6.885 5.429 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.761 4.873 7.672 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.696 6.622 7.758 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.532 4.962 6.428 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.501 5.374 8.131 1.00 0.00 H new ATOM 300 N TYR A 18 4.735 4.190 5.468 1.00 0.00 N ATOM 301 CA TYR A 18 6.097 3.672 5.458 1.00 0.00 C ATOM 302 C TYR A 18 6.675 3.742 4.043 1.00 0.00 C ATOM 303 O TYR A 18 7.888 3.850 3.864 1.00 0.00 O ATOM 304 CB TYR A 18 6.118 2.221 5.966 1.00 0.00 C ATOM 305 CG TYR A 18 5.801 1.235 4.879 1.00 0.00 C ATOM 306 CD1 TYR A 18 4.679 1.425 4.114 1.00 0.00 C ATOM 307 CD2 TYR A 18 6.617 0.151 4.594 1.00 0.00 C ATOM 308 CE1 TYR A 18 4.354 0.586 3.096 1.00 0.00 C ATOM 309 CE2 TYR A 18 6.299 -0.718 3.565 1.00 0.00 C ATOM 310 CZ TYR A 18 5.162 -0.494 2.814 1.00 0.00 C ATOM 311 OH TYR A 18 4.838 -1.347 1.785 1.00 0.00 O ATOM 0 H TYR A 18 4.027 3.519 5.169 1.00 0.00 H new ATOM 0 HA TYR A 18 6.710 4.284 6.120 1.00 0.00 H new ATOM 0 HB2 TYR A 18 7.101 1.998 6.382 1.00 0.00 H new ATOM 0 HB3 TYR A 18 5.397 2.111 6.776 1.00 0.00 H new ATOM 0 HD1 TYR A 18 4.035 2.266 4.327 1.00 0.00 H new ATOM 0 HD2 TYR A 18 7.509 -0.017 5.180 1.00 0.00 H new ATOM 0 HE1 TYR A 18 3.465 0.765 2.510 1.00 0.00 H new ATOM 0 HE2 TYR A 18 6.935 -1.564 3.351 1.00 0.00 H new ATOM 0 HH TYR A 18 5.615 -1.902 1.564 1.00 0.00 H new ATOM 321 N ARG A 19 5.795 3.696 3.040 1.00 0.00 N ATOM 322 CA ARG A 19 6.222 3.773 1.650 1.00 0.00 C ATOM 323 C ARG A 19 6.379 5.229 1.263 1.00 0.00 C ATOM 324 O ARG A 19 7.224 5.589 0.442 1.00 0.00 O ATOM 325 CB ARG A 19 5.204 3.088 0.737 1.00 0.00 C ATOM 326 CG ARG A 19 5.763 2.710 -0.624 1.00 0.00 C ATOM 327 CD ARG A 19 4.689 2.754 -1.700 1.00 0.00 C ATOM 328 NE ARG A 19 4.950 3.796 -2.691 1.00 0.00 N ATOM 329 CZ ARG A 19 5.997 3.789 -3.514 1.00 0.00 C ATOM 330 NH1 ARG A 19 6.879 2.798 -3.469 1.00 0.00 N ATOM 331 NH2 ARG A 19 6.161 4.775 -4.386 1.00 0.00 N ATOM 0 H ARG A 19 4.787 3.606 3.168 1.00 0.00 H new ATOM 0 HA ARG A 19 7.176 3.259 1.536 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.833 2.189 1.230 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.350 3.751 0.598 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.572 3.391 -0.888 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.192 1.709 -0.577 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.634 1.786 -2.198 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.718 2.929 -1.236 1.00 0.00 H new ATOM 0 HE ARG A 19 4.293 4.573 -2.756 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.757 2.036 -2.802 1.00 0.00 H new ATOM 0 HH12 ARG A 19 7.679 2.798 -4.102 1.00 0.00 H new ATOM 0 HH21 ARG A 19 5.485 5.538 -4.426 1.00 0.00 H new ATOM 0 HH22 ARG A 19 6.963 4.770 -5.017 1.00 0.00 H new ATOM 345 N THR A 20 5.569 6.067 1.893 1.00 0.00 N ATOM 346 CA THR A 20 5.611 7.498 1.665 1.00 0.00 C ATOM 347 C THR A 20 7.001 8.029 1.992 1.00 0.00 C ATOM 348 O THR A 20 7.505 8.936 1.332 1.00 0.00 O ATOM 349 CB THR A 20 4.571 8.174 2.552 1.00 0.00 C ATOM 350 OG1 THR A 20 4.884 9.539 2.766 1.00 0.00 O ATOM 351 CG2 THR A 20 4.460 7.504 3.892 1.00 0.00 C ATOM 0 H THR A 20 4.868 5.773 2.573 1.00 0.00 H new ATOM 0 HA THR A 20 5.390 7.712 0.619 1.00 0.00 H new ATOM 0 HB THR A 20 3.621 8.089 2.024 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.199 9.946 3.337 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.709 8.016 4.494 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.168 6.463 3.755 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.423 7.547 4.401 1.00 0.00 H new ATOM 359 N LYS A 21 7.620 7.444 3.018 1.00 0.00 N ATOM 360 CA LYS A 21 8.957 7.848 3.432 1.00 0.00 C ATOM 361 C LYS A 21 9.985 7.478 2.367 1.00 0.00 C ATOM 362 O LYS A 21 11.041 8.104 2.265 1.00 0.00 O ATOM 363 CB LYS A 21 9.323 7.193 4.765 1.00 0.00 C ATOM 364 CG LYS A 21 9.033 8.068 5.973 1.00 0.00 C ATOM 365 CD LYS A 21 7.587 7.933 6.425 1.00 0.00 C ATOM 366 CE LYS A 21 7.046 9.247 6.963 1.00 0.00 C ATOM 367 NZ LYS A 21 6.454 10.087 5.886 1.00 0.00 N ATOM 0 H LYS A 21 7.215 6.691 3.574 1.00 0.00 H new ATOM 0 HA LYS A 21 8.962 8.931 3.559 1.00 0.00 H new ATOM 0 HB2 LYS A 21 8.772 6.258 4.864 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.383 6.939 4.757 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.698 7.792 6.791 1.00 0.00 H new ATOM 0 HG3 LYS A 21 9.243 9.109 5.728 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.973 7.601 5.588 1.00 0.00 H new ATOM 0 HD3 LYS A 21 7.516 7.166 7.196 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.290 9.045 7.722 1.00 0.00 H new ATOM 0 HE3 LYS A 21 7.850 9.797 7.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.097 10.974 6.295 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.181 10.302 5.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.670 9.573 5.436 1.00 0.00 H new ATOM 381 N ARG A 22 9.670 6.456 1.574 1.00 0.00 N ATOM 382 CA ARG A 22 10.570 6.006 0.518 1.00 0.00 C ATOM 383 C ARG A 22 10.114 6.511 -0.853 1.00 0.00 C ATOM 384 O ARG A 22 10.585 6.033 -1.886 1.00 0.00 O ATOM 385 CB ARG A 22 10.670 4.474 0.519 1.00 0.00 C ATOM 386 CG ARG A 22 9.514 3.768 -0.177 1.00 0.00 C ATOM 387 CD ARG A 22 9.771 2.276 -0.306 1.00 0.00 C ATOM 388 NE ARG A 22 11.108 1.993 -0.824 1.00 0.00 N ATOM 389 CZ ARG A 22 11.432 2.059 -2.114 1.00 0.00 C ATOM 390 NH1 ARG A 22 10.522 2.399 -3.018 1.00 0.00 N ATOM 391 NH2 ARG A 22 12.671 1.786 -2.500 1.00 0.00 N ATOM 0 H ARG A 22 8.801 5.926 1.643 1.00 0.00 H new ATOM 0 HA ARG A 22 11.557 6.423 0.717 1.00 0.00 H new ATOM 0 HB2 ARG A 22 11.602 4.183 0.035 1.00 0.00 H new ATOM 0 HB3 ARG A 22 10.724 4.126 1.551 1.00 0.00 H new ATOM 0 HG2 ARG A 22 8.594 3.933 0.384 1.00 0.00 H new ATOM 0 HG3 ARG A 22 9.365 4.200 -1.167 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.652 1.802 0.668 1.00 0.00 H new ATOM 0 HD3 ARG A 22 9.025 1.836 -0.968 1.00 0.00 H new ATOM 0 HE ARG A 22 11.835 1.730 -0.159 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.568 2.612 -2.726 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.777 2.448 -4.005 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.375 1.526 -1.809 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.920 1.836 -3.488 1.00 0.00 H new ATOM 405 N GLN A 23 9.197 7.479 -0.860 1.00 0.00 N ATOM 406 CA GLN A 23 8.687 8.042 -2.107 1.00 0.00 C ATOM 407 C GLN A 23 9.827 8.492 -3.022 1.00 0.00 C ATOM 408 O GLN A 23 9.665 8.567 -4.240 1.00 0.00 O ATOM 409 CB GLN A 23 7.747 9.218 -1.813 1.00 0.00 C ATOM 410 CG GLN A 23 8.466 10.512 -1.456 1.00 0.00 C ATOM 411 CD GLN A 23 9.261 10.406 -0.168 1.00 0.00 C ATOM 412 OE1 GLN A 23 10.266 9.699 -0.101 1.00 0.00 O ATOM 413 NE2 GLN A 23 8.814 11.114 0.862 1.00 0.00 N ATOM 0 H GLN A 23 8.794 7.888 -0.017 1.00 0.00 H new ATOM 0 HA GLN A 23 8.130 7.261 -2.624 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.117 9.393 -2.685 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.085 8.944 -0.992 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.137 10.786 -2.270 1.00 0.00 H new ATOM 0 HG3 GLN A 23 7.735 11.315 -1.361 1.00 0.00 H new ATOM 0 HE21 GLN A 23 7.976 11.687 0.762 1.00 0.00 H new ATOM 0 HE22 GLN A 23 9.308 11.085 1.754 1.00 0.00 H new ATOM 422 N THR A 24 10.976 8.796 -2.424 1.00 0.00 N ATOM 423 CA THR A 24 12.142 9.242 -3.183 1.00 0.00 C ATOM 424 C THR A 24 12.544 8.220 -4.245 1.00 0.00 C ATOM 425 O THR A 24 13.251 8.552 -5.196 1.00 0.00 O ATOM 426 CB THR A 24 13.317 9.500 -2.240 1.00 0.00 C ATOM 427 OG1 THR A 24 14.487 9.818 -2.972 1.00 0.00 O ATOM 428 CG2 THR A 24 13.640 8.320 -1.349 1.00 0.00 C ATOM 0 H THR A 24 11.125 8.742 -1.416 1.00 0.00 H new ATOM 0 HA THR A 24 11.873 10.168 -3.691 1.00 0.00 H new ATOM 0 HB THR A 24 13.005 10.334 -1.612 1.00 0.00 H new ATOM 0 HG1 THR A 24 15.227 9.981 -2.351 1.00 0.00 H new ATOM 0 HG21 THR A 24 14.483 8.570 -0.705 1.00 0.00 H new ATOM 0 HG22 THR A 24 12.773 8.080 -0.734 1.00 0.00 H new ATOM 0 HG23 THR A 24 13.897 7.458 -1.965 1.00 0.00 H new ATOM 436 N SER A 25 12.095 6.976 -4.078 1.00 0.00 N ATOM 437 CA SER A 25 12.413 5.907 -5.023 1.00 0.00 C ATOM 438 C SER A 25 12.259 6.378 -6.469 1.00 0.00 C ATOM 439 O SER A 25 13.246 6.522 -7.191 1.00 0.00 O ATOM 440 CB SER A 25 11.514 4.694 -4.773 1.00 0.00 C ATOM 441 OG SER A 25 12.236 3.484 -4.919 1.00 0.00 O ATOM 0 H SER A 25 11.509 6.684 -3.296 1.00 0.00 H new ATOM 0 HA SER A 25 13.454 5.623 -4.867 1.00 0.00 H new ATOM 0 HB2 SER A 25 11.093 4.751 -3.769 1.00 0.00 H new ATOM 0 HB3 SER A 25 10.677 4.708 -5.471 1.00 0.00 H new ATOM 0 HG SER A 25 11.830 2.944 -5.629 1.00 0.00 H new ATOM 447 N GLY A 26 11.019 6.615 -6.883 1.00 0.00 N ATOM 448 CA GLY A 26 10.767 7.068 -8.239 1.00 0.00 C ATOM 449 C GLY A 26 9.799 6.170 -8.985 1.00 0.00 C ATOM 450 O GLY A 26 10.178 5.502 -9.946 1.00 0.00 O ATOM 0 H GLY A 26 10.186 6.502 -6.306 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.368 8.082 -8.211 1.00 0.00 H new ATOM 0 HA3 GLY A 26 11.710 7.112 -8.784 1.00 0.00 H new ATOM 454 N GLY A 27 8.547 6.155 -8.541 1.00 0.00 N ATOM 455 CA GLY A 27 7.541 5.330 -9.186 1.00 0.00 C ATOM 456 C GLY A 27 6.221 6.061 -9.362 1.00 0.00 C ATOM 457 O GLY A 27 6.103 6.926 -10.230 1.00 0.00 O ATOM 0 H GLY A 27 8.210 6.699 -7.746 1.00 0.00 H new ATOM 0 HA2 GLY A 27 7.908 5.009 -10.161 1.00 0.00 H new ATOM 0 HA3 GLY A 27 7.379 4.429 -8.594 1.00 0.00 H new ATOM 461 N PRO A 28 5.202 5.737 -8.547 1.00 0.00 N ATOM 462 CA PRO A 28 3.890 6.380 -8.629 1.00 0.00 C ATOM 463 C PRO A 28 3.871 7.733 -7.931 1.00 0.00 C ATOM 464 O PRO A 28 3.297 8.697 -8.440 1.00 0.00 O ATOM 465 CB PRO A 28 2.985 5.391 -7.904 1.00 0.00 C ATOM 466 CG PRO A 28 3.866 4.786 -6.869 1.00 0.00 C ATOM 467 CD PRO A 28 5.244 4.720 -7.478 1.00 0.00 C ATOM 0 HA PRO A 28 3.589 6.587 -9.656 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.127 5.891 -7.455 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.593 4.636 -8.585 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.870 5.388 -5.960 1.00 0.00 H new ATOM 0 HG3 PRO A 28 3.515 3.792 -6.591 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.018 4.943 -6.743 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.459 3.728 -7.877 1.00 0.00 H new ATOM 475 N VAL A 29 4.507 7.802 -6.765 1.00 0.00 N ATOM 476 CA VAL A 29 4.564 9.043 -6.006 1.00 0.00 C ATOM 477 C VAL A 29 5.426 10.068 -6.729 1.00 0.00 C ATOM 478 O VAL A 29 6.230 9.714 -7.591 1.00 0.00 O ATOM 479 CB VAL A 29 5.113 8.823 -4.584 1.00 0.00 C ATOM 480 CG1 VAL A 29 5.005 10.102 -3.769 1.00 0.00 C ATOM 481 CG2 VAL A 29 4.374 7.684 -3.898 1.00 0.00 C ATOM 0 H VAL A 29 4.988 7.015 -6.328 1.00 0.00 H new ATOM 0 HA VAL A 29 3.543 9.415 -5.922 1.00 0.00 H new ATOM 0 HB VAL A 29 6.166 8.552 -4.657 1.00 0.00 H new ATOM 0 HG11 VAL A 29 5.397 9.929 -2.767 1.00 0.00 H new ATOM 0 HG12 VAL A 29 5.580 10.891 -4.253 1.00 0.00 H new ATOM 0 HG13 VAL A 29 3.960 10.404 -3.702 1.00 0.00 H new ATOM 0 HG21 VAL A 29 4.775 7.542 -2.894 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.313 7.925 -3.834 1.00 0.00 H new ATOM 0 HG23 VAL A 29 4.504 6.767 -4.473 1.00 0.00 H new ATOM 491 N ASP A 30 5.240 11.340 -6.396 1.00 0.00 N ATOM 492 CA ASP A 30 5.992 12.406 -7.046 1.00 0.00 C ATOM 493 C ASP A 30 5.677 12.432 -8.540 1.00 0.00 C ATOM 494 O ASP A 30 6.422 13.004 -9.334 1.00 0.00 O ATOM 495 CB ASP A 30 7.494 12.213 -6.827 1.00 0.00 C ATOM 496 CG ASP A 30 8.292 13.457 -7.167 1.00 0.00 C ATOM 497 OD1 ASP A 30 8.231 14.432 -6.389 1.00 0.00 O ATOM 498 OD2 ASP A 30 8.977 13.456 -8.212 1.00 0.00 O ATOM 0 H ASP A 30 4.580 11.657 -5.685 1.00 0.00 H new ATOM 0 HA ASP A 30 5.698 13.358 -6.605 1.00 0.00 H new ATOM 0 HB2 ASP A 30 7.675 11.942 -5.787 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.844 11.382 -7.439 1.00 0.00 H new ATOM 503 N ALA A 31 4.561 11.803 -8.909 1.00 0.00 N ATOM 504 CA ALA A 31 4.129 11.742 -10.296 1.00 0.00 C ATOM 505 C ALA A 31 2.904 12.624 -10.515 1.00 0.00 C ATOM 506 O ALA A 31 2.097 12.373 -11.410 1.00 0.00 O ATOM 507 CB ALA A 31 3.821 10.300 -10.680 1.00 0.00 C ATOM 0 H ALA A 31 3.938 11.326 -8.257 1.00 0.00 H new ATOM 0 HA ALA A 31 4.934 12.113 -10.931 1.00 0.00 H new ATOM 0 HB1 ALA A 31 3.498 10.262 -11.720 1.00 0.00 H new ATOM 0 HB2 ALA A 31 4.716 9.691 -10.555 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.028 9.914 -10.039 1.00 0.00 H new ATOM 513 N GLY A 32 2.769 13.649 -9.680 1.00 0.00 N ATOM 514 CA GLY A 32 1.635 14.546 -9.782 1.00 0.00 C ATOM 515 C GLY A 32 0.459 14.058 -8.958 1.00 0.00 C ATOM 516 O GLY A 32 0.082 12.893 -9.061 1.00 0.00 O ATOM 0 H GLY A 32 3.427 13.874 -8.933 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.927 15.541 -9.446 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.335 14.637 -10.826 1.00 0.00 H new ATOM 520 N PRO A 33 -0.145 14.923 -8.123 1.00 0.00 N ATOM 521 CA PRO A 33 -1.286 14.540 -7.283 1.00 0.00 C ATOM 522 C PRO A 33 -2.430 13.953 -8.097 1.00 0.00 C ATOM 523 O PRO A 33 -3.383 14.650 -8.444 1.00 0.00 O ATOM 524 CB PRO A 33 -1.716 15.856 -6.616 1.00 0.00 C ATOM 525 CG PRO A 33 -1.037 16.935 -7.392 1.00 0.00 C ATOM 526 CD PRO A 33 0.228 16.330 -7.925 1.00 0.00 C ATOM 0 HA PRO A 33 -1.016 13.763 -6.568 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -2.799 15.975 -6.644 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -1.419 15.880 -5.567 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.672 17.290 -8.204 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -0.821 17.795 -6.758 1.00 0.00 H new ATOM 0 HD2 PRO A 33 0.541 16.801 -8.857 1.00 0.00 H new ATOM 0 HD3 PRO A 33 1.054 16.435 -7.222 1.00 0.00 H new ATOM 534 N GLU A 34 -2.326 12.660 -8.385 1.00 0.00 N ATOM 535 CA GLU A 34 -3.345 11.949 -9.149 1.00 0.00 C ATOM 536 C GLU A 34 -2.817 10.601 -9.629 1.00 0.00 C ATOM 537 O GLU A 34 -2.414 10.448 -10.781 1.00 0.00 O ATOM 538 CB GLU A 34 -3.823 12.781 -10.344 1.00 0.00 C ATOM 539 CG GLU A 34 -5.177 13.436 -10.126 1.00 0.00 C ATOM 540 CD GLU A 34 -5.321 14.744 -10.879 1.00 0.00 C ATOM 541 OE1 GLU A 34 -4.396 15.580 -10.797 1.00 0.00 O ATOM 542 OE2 GLU A 34 -6.356 14.932 -11.552 1.00 0.00 O ATOM 0 H GLU A 34 -1.539 12.079 -8.098 1.00 0.00 H new ATOM 0 HA GLU A 34 -4.195 11.779 -8.488 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.085 13.554 -10.556 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -3.876 12.140 -11.224 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.963 12.751 -10.443 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -5.322 13.617 -9.061 1.00 0.00 H new ATOM 549 N TYR A 35 -2.808 9.638 -8.720 1.00 0.00 N ATOM 550 CA TYR A 35 -2.314 8.297 -9.013 1.00 0.00 C ATOM 551 C TYR A 35 -2.491 7.384 -7.799 1.00 0.00 C ATOM 552 O TYR A 35 -1.792 6.383 -7.667 1.00 0.00 O ATOM 553 CB TYR A 35 -0.831 8.379 -9.331 1.00 0.00 C ATOM 554 CG TYR A 35 -0.087 8.834 -8.116 1.00 0.00 C ATOM 555 CD1 TYR A 35 -0.020 10.174 -7.808 1.00 0.00 C ATOM 556 CD2 TYR A 35 0.469 7.921 -7.240 1.00 0.00 C ATOM 557 CE1 TYR A 35 0.597 10.610 -6.662 1.00 0.00 C ATOM 558 CE2 TYR A 35 1.083 8.337 -6.084 1.00 0.00 C ATOM 559 CZ TYR A 35 1.148 9.687 -5.795 1.00 0.00 C ATOM 560 OH TYR A 35 1.762 10.113 -4.638 1.00 0.00 O ATOM 0 H TYR A 35 -3.140 9.760 -7.763 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.874 7.893 -9.856 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -0.462 7.405 -9.653 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -0.662 9.072 -10.155 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.461 10.895 -8.480 1.00 0.00 H new ATOM 0 HD2 TYR A 35 0.420 6.866 -7.467 1.00 0.00 H new ATOM 0 HE1 TYR A 35 0.651 11.666 -6.440 1.00 0.00 H new ATOM 0 HE2 TYR A 35 1.512 7.614 -5.406 1.00 0.00 H new ATOM 0 HH TYR A 35 1.667 9.426 -3.945 1.00 0.00 H new ATOM 570 N GLN A 36 -3.408 7.740 -6.900 1.00 0.00 N ATOM 571 CA GLN A 36 -3.646 6.947 -5.693 1.00 0.00 C ATOM 572 C GLN A 36 -3.819 5.464 -6.015 1.00 0.00 C ATOM 573 O GLN A 36 -3.734 4.613 -5.129 1.00 0.00 O ATOM 574 CB GLN A 36 -4.880 7.467 -4.954 1.00 0.00 C ATOM 575 CG GLN A 36 -4.762 8.918 -4.518 1.00 0.00 C ATOM 576 CD GLN A 36 -3.588 9.154 -3.588 1.00 0.00 C ATOM 577 OE1 GLN A 36 -3.548 8.631 -2.474 1.00 0.00 O ATOM 578 NE2 GLN A 36 -2.623 9.945 -4.043 1.00 0.00 N ATOM 0 H GLN A 36 -3.997 8.569 -6.983 1.00 0.00 H new ATOM 0 HA GLN A 36 -2.769 7.050 -5.054 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -5.752 7.360 -5.600 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.056 6.846 -4.076 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.656 9.551 -5.399 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.683 9.219 -4.018 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -2.698 10.357 -4.973 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -1.807 10.140 -3.462 1.00 0.00 H new ATOM 587 N GLN A 37 -4.058 5.160 -7.285 1.00 0.00 N ATOM 588 CA GLN A 37 -4.237 3.780 -7.719 1.00 0.00 C ATOM 589 C GLN A 37 -2.908 3.152 -8.135 1.00 0.00 C ATOM 590 O GLN A 37 -2.820 1.938 -8.320 1.00 0.00 O ATOM 591 CB GLN A 37 -5.230 3.714 -8.882 1.00 0.00 C ATOM 592 CG GLN A 37 -6.475 4.558 -8.666 1.00 0.00 C ATOM 593 CD GLN A 37 -7.304 4.083 -7.489 1.00 0.00 C ATOM 594 OE1 GLN A 37 -6.803 3.961 -6.371 1.00 0.00 O ATOM 595 NE2 GLN A 37 -8.581 3.812 -7.735 1.00 0.00 N ATOM 0 H GLN A 37 -4.132 5.850 -8.032 1.00 0.00 H new ATOM 0 HA GLN A 37 -4.632 3.214 -6.875 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -4.732 4.043 -9.794 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -5.527 2.677 -9.037 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -6.183 5.596 -8.505 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -7.086 4.536 -9.569 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -8.954 3.927 -8.677 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -9.188 3.489 -6.982 1.00 0.00 H new ATOM 604 N ASP A 38 -1.873 3.978 -8.279 1.00 0.00 N ATOM 605 CA ASP A 38 -0.558 3.486 -8.670 1.00 0.00 C ATOM 606 C ASP A 38 0.294 3.193 -7.442 1.00 0.00 C ATOM 607 O ASP A 38 1.167 2.325 -7.474 1.00 0.00 O ATOM 608 CB ASP A 38 0.147 4.504 -9.567 1.00 0.00 C ATOM 609 CG ASP A 38 1.077 3.846 -10.568 1.00 0.00 C ATOM 610 OD1 ASP A 38 1.606 2.758 -10.260 1.00 0.00 O ATOM 611 OD2 ASP A 38 1.275 4.420 -11.660 1.00 0.00 O ATOM 0 H ASP A 38 -1.921 4.986 -8.131 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.693 2.559 -9.228 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -0.599 5.092 -10.101 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.716 5.197 -8.948 1.00 0.00 H new ATOM 616 N LEU A 39 0.034 3.916 -6.358 1.00 0.00 N ATOM 617 CA LEU A 39 0.777 3.722 -5.121 1.00 0.00 C ATOM 618 C LEU A 39 0.150 2.605 -4.292 1.00 0.00 C ATOM 619 O LEU A 39 0.840 1.907 -3.549 1.00 0.00 O ATOM 620 CB LEU A 39 0.835 5.036 -4.324 1.00 0.00 C ATOM 621 CG LEU A 39 -0.098 5.128 -3.110 1.00 0.00 C ATOM 622 CD1 LEU A 39 0.201 6.381 -2.302 1.00 0.00 C ATOM 623 CD2 LEU A 39 -1.555 5.111 -3.553 1.00 0.00 C ATOM 0 H LEU A 39 -0.684 4.639 -6.312 1.00 0.00 H new ATOM 0 HA LEU A 39 1.797 3.427 -5.366 1.00 0.00 H new ATOM 0 HB2 LEU A 39 1.859 5.186 -3.982 1.00 0.00 H new ATOM 0 HB3 LEU A 39 0.601 5.858 -5.000 1.00 0.00 H new ATOM 0 HG LEU A 39 0.077 4.260 -2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.470 6.430 -1.445 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.233 6.351 -1.953 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.055 7.261 -2.928 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.202 5.177 -2.678 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.745 5.960 -4.210 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.762 4.184 -4.088 1.00 0.00 H new ATOM 635 N ASP A 40 -1.160 2.436 -4.434 1.00 0.00 N ATOM 636 CA ASP A 40 -1.875 1.399 -3.708 1.00 0.00 C ATOM 637 C ASP A 40 -1.729 0.055 -4.412 1.00 0.00 C ATOM 638 O ASP A 40 -1.775 -0.996 -3.776 1.00 0.00 O ATOM 639 CB ASP A 40 -3.355 1.764 -3.575 1.00 0.00 C ATOM 640 CG ASP A 40 -4.111 0.796 -2.685 1.00 0.00 C ATOM 641 OD1 ASP A 40 -3.521 0.315 -1.695 1.00 0.00 O ATOM 642 OD2 ASP A 40 -5.294 0.521 -2.978 1.00 0.00 O ATOM 0 H ASP A 40 -1.746 3.005 -5.045 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.442 1.319 -2.711 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -3.443 2.772 -3.169 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -3.813 1.778 -4.564 1.00 0.00 H new ATOM 647 N ARG A 41 -1.544 0.098 -5.729 1.00 0.00 N ATOM 648 CA ARG A 41 -1.383 -1.120 -6.512 1.00 0.00 C ATOM 649 C ARG A 41 0.006 -1.712 -6.302 1.00 0.00 C ATOM 650 O ARG A 41 0.170 -2.931 -6.252 1.00 0.00 O ATOM 651 CB ARG A 41 -1.611 -0.832 -8.000 1.00 0.00 C ATOM 652 CG ARG A 41 -0.490 -0.032 -8.644 1.00 0.00 C ATOM 653 CD ARG A 41 -0.718 0.154 -10.136 1.00 0.00 C ATOM 654 NE ARG A 41 -0.789 -1.122 -10.845 1.00 0.00 N ATOM 655 CZ ARG A 41 -1.908 -1.827 -11.001 1.00 0.00 C ATOM 656 NH1 ARG A 41 -3.056 -1.390 -10.495 1.00 0.00 N ATOM 657 NH2 ARG A 41 -1.879 -2.975 -11.663 1.00 0.00 N ATOM 0 H ARG A 41 -1.502 0.960 -6.273 1.00 0.00 H new ATOM 0 HA ARG A 41 -2.125 -1.844 -6.175 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.723 -1.777 -8.531 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -2.548 -0.288 -8.117 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.416 0.943 -8.163 1.00 0.00 H new ATOM 0 HG3 ARG A 41 0.460 -0.541 -8.482 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -1.643 0.708 -10.295 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.089 0.756 -10.553 1.00 0.00 H new ATOM 0 HE ARG A 41 0.072 -1.496 -11.245 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -3.085 -0.509 -9.983 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -3.909 -1.936 -10.619 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -1.000 -3.317 -12.052 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -2.735 -3.516 -11.783 1.00 0.00 H new ATOM 671 N GLU A 42 1.004 -0.841 -6.175 1.00 0.00 N ATOM 672 CA GLU A 42 2.375 -1.287 -5.966 1.00 0.00 C ATOM 673 C GLU A 42 2.548 -1.841 -4.561 1.00 0.00 C ATOM 674 O GLU A 42 3.178 -2.881 -4.368 1.00 0.00 O ATOM 675 CB GLU A 42 3.356 -0.138 -6.206 1.00 0.00 C ATOM 676 CG GLU A 42 4.811 -0.532 -6.023 1.00 0.00 C ATOM 677 CD GLU A 42 5.205 -1.719 -6.881 1.00 0.00 C ATOM 678 OE1 GLU A 42 5.056 -1.634 -8.118 1.00 0.00 O ATOM 679 OE2 GLU A 42 5.662 -2.735 -6.314 1.00 0.00 O ATOM 0 H GLU A 42 0.888 0.172 -6.213 1.00 0.00 H new ATOM 0 HA GLU A 42 2.588 -2.081 -6.681 1.00 0.00 H new ATOM 0 HB2 GLU A 42 3.216 0.243 -7.218 1.00 0.00 H new ATOM 0 HB3 GLU A 42 3.121 0.678 -5.523 1.00 0.00 H new ATOM 0 HG2 GLU A 42 5.448 0.318 -6.270 1.00 0.00 H new ATOM 0 HG3 GLU A 42 4.990 -0.771 -4.975 1.00 0.00 H new ATOM 686 N LEU A 43 1.970 -1.157 -3.583 1.00 0.00 N ATOM 687 CA LEU A 43 2.052 -1.607 -2.205 1.00 0.00 C ATOM 688 C LEU A 43 1.187 -2.843 -2.023 1.00 0.00 C ATOM 689 O LEU A 43 1.552 -3.773 -1.309 1.00 0.00 O ATOM 690 CB LEU A 43 1.600 -0.507 -1.247 1.00 0.00 C ATOM 691 CG LEU A 43 2.635 0.583 -0.975 1.00 0.00 C ATOM 692 CD1 LEU A 43 2.112 1.561 0.067 1.00 0.00 C ATOM 693 CD2 LEU A 43 3.952 -0.034 -0.522 1.00 0.00 C ATOM 0 H LEU A 43 1.443 -0.294 -3.719 1.00 0.00 H new ATOM 0 HA LEU A 43 3.090 -1.851 -1.978 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.702 -0.040 -1.652 1.00 0.00 H new ATOM 0 HB3 LEU A 43 1.321 -0.965 -0.298 1.00 0.00 H new ATOM 0 HG LEU A 43 2.815 1.131 -1.900 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.860 2.332 0.250 1.00 0.00 H new ATOM 0 HD12 LEU A 43 1.195 2.025 -0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.905 1.028 0.995 1.00 0.00 H new ATOM 0 HD21 LEU A 43 4.678 0.757 -0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 43 3.791 -0.605 0.392 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.331 -0.696 -1.301 1.00 0.00 H new ATOM 705 N PHE A 44 0.040 -2.847 -2.691 1.00 0.00 N ATOM 706 CA PHE A 44 -0.880 -3.971 -2.622 1.00 0.00 C ATOM 707 C PHE A 44 -0.196 -5.249 -3.104 1.00 0.00 C ATOM 708 O PHE A 44 -0.586 -6.353 -2.723 1.00 0.00 O ATOM 709 CB PHE A 44 -2.127 -3.676 -3.464 1.00 0.00 C ATOM 710 CG PHE A 44 -2.942 -4.892 -3.810 1.00 0.00 C ATOM 711 CD1 PHE A 44 -3.317 -5.795 -2.829 1.00 0.00 C ATOM 712 CD2 PHE A 44 -3.328 -5.127 -5.118 1.00 0.00 C ATOM 713 CE1 PHE A 44 -4.065 -6.912 -3.149 1.00 0.00 C ATOM 714 CE2 PHE A 44 -4.076 -6.241 -5.444 1.00 0.00 C ATOM 715 CZ PHE A 44 -4.446 -7.136 -4.458 1.00 0.00 C ATOM 0 H PHE A 44 -0.274 -2.082 -3.288 1.00 0.00 H new ATOM 0 HA PHE A 44 -1.184 -4.117 -1.585 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.759 -2.972 -2.922 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.820 -3.184 -4.387 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -3.022 -5.624 -1.804 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.041 -4.431 -5.893 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -4.352 -7.610 -2.376 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -4.372 -6.413 -6.468 1.00 0.00 H new ATOM 0 HZ PHE A 44 -5.031 -8.008 -4.710 1.00 0.00 H new ATOM 725 N LYS A 45 0.825 -5.093 -3.944 1.00 0.00 N ATOM 726 CA LYS A 45 1.555 -6.239 -4.471 1.00 0.00 C ATOM 727 C LYS A 45 2.342 -6.951 -3.374 1.00 0.00 C ATOM 728 O LYS A 45 2.645 -8.137 -3.495 1.00 0.00 O ATOM 729 CB LYS A 45 2.503 -5.799 -5.588 1.00 0.00 C ATOM 730 CG LYS A 45 1.805 -5.546 -6.914 1.00 0.00 C ATOM 731 CD LYS A 45 2.670 -5.971 -8.090 1.00 0.00 C ATOM 732 CE LYS A 45 3.391 -4.784 -8.710 1.00 0.00 C ATOM 733 NZ LYS A 45 4.570 -5.208 -9.514 1.00 0.00 N ATOM 0 H LYS A 45 1.163 -4.188 -4.272 1.00 0.00 H new ATOM 0 HA LYS A 45 0.824 -6.939 -4.875 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.018 -4.889 -5.279 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.266 -6.565 -5.729 1.00 0.00 H new ATOM 0 HG2 LYS A 45 0.862 -6.091 -6.939 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.564 -4.487 -7.003 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.401 -6.709 -7.758 1.00 0.00 H new ATOM 0 HD3 LYS A 45 2.049 -6.455 -8.844 1.00 0.00 H new ATOM 0 HE2 LYS A 45 2.699 -4.230 -9.345 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.715 -4.104 -7.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.033 -4.370 -9.919 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.243 -5.714 -8.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.259 -5.837 -10.282 1.00 0.00 H new ATOM 747 N LEU A 46 2.672 -6.229 -2.302 1.00 0.00 N ATOM 748 CA LEU A 46 3.423 -6.813 -1.200 1.00 0.00 C ATOM 749 C LEU A 46 2.570 -7.814 -0.433 1.00 0.00 C ATOM 750 O LEU A 46 3.013 -8.926 -0.144 1.00 0.00 O ATOM 751 CB LEU A 46 3.945 -5.719 -0.257 1.00 0.00 C ATOM 752 CG LEU A 46 2.902 -5.078 0.665 1.00 0.00 C ATOM 753 CD1 LEU A 46 2.866 -5.787 2.009 1.00 0.00 C ATOM 754 CD2 LEU A 46 3.198 -3.598 0.851 1.00 0.00 C ATOM 0 H LEU A 46 2.431 -5.246 -2.178 1.00 0.00 H new ATOM 0 HA LEU A 46 4.278 -7.343 -1.619 1.00 0.00 H new ATOM 0 HB2 LEU A 46 4.735 -6.145 0.361 1.00 0.00 H new ATOM 0 HB3 LEU A 46 4.401 -4.934 -0.860 1.00 0.00 H new ATOM 0 HG LEU A 46 1.922 -5.180 0.199 1.00 0.00 H new ATOM 0 HD11 LEU A 46 2.119 -5.317 2.649 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.608 -6.836 1.860 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.845 -5.718 2.483 1.00 0.00 H new ATOM 0 HD21 LEU A 46 2.449 -3.157 1.508 1.00 0.00 H new ATOM 0 HD22 LEU A 46 4.186 -3.478 1.295 1.00 0.00 H new ATOM 0 HD23 LEU A 46 3.172 -3.097 -0.117 1.00 0.00 H new ATOM 766 N LYS A 47 1.341 -7.422 -0.111 1.00 0.00 N ATOM 767 CA LYS A 47 0.433 -8.297 0.618 1.00 0.00 C ATOM 768 C LYS A 47 0.244 -9.620 -0.120 1.00 0.00 C ATOM 769 O LYS A 47 -0.035 -10.649 0.495 1.00 0.00 O ATOM 770 CB LYS A 47 -0.918 -7.609 0.825 1.00 0.00 C ATOM 771 CG LYS A 47 -1.378 -7.597 2.274 1.00 0.00 C ATOM 772 CD LYS A 47 -0.363 -6.912 3.177 1.00 0.00 C ATOM 773 CE LYS A 47 -0.765 -5.479 3.478 1.00 0.00 C ATOM 774 NZ LYS A 47 -0.405 -5.081 4.868 1.00 0.00 N ATOM 0 H LYS A 47 0.953 -6.507 -0.343 1.00 0.00 H new ATOM 0 HA LYS A 47 0.873 -8.508 1.593 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -0.853 -6.582 0.465 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -1.670 -8.113 0.218 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -2.337 -7.084 2.348 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -1.537 -8.620 2.615 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -0.270 -7.469 4.110 1.00 0.00 H new ATOM 0 HD3 LYS A 47 0.617 -6.924 2.700 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -0.277 -4.809 2.771 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -1.840 -5.366 3.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -0.771 -4.127 5.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -0.822 -5.755 5.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 0.630 -5.083 4.973 1.00 0.00 H new ATOM 788 N GLN A 48 0.405 -9.587 -1.440 1.00 0.00 N ATOM 789 CA GLN A 48 0.257 -10.786 -2.257 1.00 0.00 C ATOM 790 C GLN A 48 1.468 -11.698 -2.097 1.00 0.00 C ATOM 791 O GLN A 48 1.340 -12.923 -2.107 1.00 0.00 O ATOM 792 CB GLN A 48 0.074 -10.410 -3.728 1.00 0.00 C ATOM 793 CG GLN A 48 -1.201 -9.630 -4.003 1.00 0.00 C ATOM 794 CD GLN A 48 -2.445 -10.371 -3.551 1.00 0.00 C ATOM 795 OE1 GLN A 48 -2.842 -11.368 -4.155 1.00 0.00 O ATOM 796 NE2 GLN A 48 -3.068 -9.885 -2.484 1.00 0.00 N ATOM 0 H GLN A 48 0.638 -8.744 -1.965 1.00 0.00 H new ATOM 0 HA GLN A 48 -0.629 -11.322 -1.918 1.00 0.00 H new ATOM 0 HB2 GLN A 48 0.929 -9.817 -4.052 1.00 0.00 H new ATOM 0 HB3 GLN A 48 0.070 -11.319 -4.329 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -1.151 -8.667 -3.494 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -1.273 -9.423 -5.071 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -2.704 -9.056 -2.014 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.911 -10.341 -2.134 1.00 0.00 H new ATOM 805 N MET A 49 2.640 -11.093 -1.936 1.00 0.00 N ATOM 806 CA MET A 49 3.873 -11.857 -1.759 1.00 0.00 C ATOM 807 C MET A 49 3.986 -12.332 -0.317 1.00 0.00 C ATOM 808 O MET A 49 4.518 -13.408 -0.043 1.00 0.00 O ATOM 809 CB MET A 49 5.107 -11.020 -2.129 1.00 0.00 C ATOM 810 CG MET A 49 4.808 -9.824 -3.020 1.00 0.00 C ATOM 811 SD MET A 49 6.300 -9.048 -3.671 1.00 0.00 S ATOM 812 CE MET A 49 5.868 -7.315 -3.534 1.00 0.00 C ATOM 0 H MET A 49 2.764 -10.081 -1.924 1.00 0.00 H new ATOM 0 HA MET A 49 3.835 -12.718 -2.426 1.00 0.00 H new ATOM 0 HB2 MET A 49 5.580 -10.666 -1.213 1.00 0.00 H new ATOM 0 HB3 MET A 49 5.829 -11.662 -2.633 1.00 0.00 H new ATOM 0 HG2 MET A 49 4.178 -10.144 -3.850 1.00 0.00 H new ATOM 0 HG3 MET A 49 4.239 -9.088 -2.453 1.00 0.00 H new ATOM 0 HE1 MET A 49 6.537 -6.723 -4.159 1.00 0.00 H new ATOM 0 HE2 MET A 49 4.839 -7.169 -3.864 1.00 0.00 H new ATOM 0 HE3 MET A 49 5.965 -6.997 -2.496 1.00 0.00 H new ATOM 822 N TYR A 50 3.474 -11.519 0.601 1.00 0.00 N ATOM 823 CA TYR A 50 3.506 -11.847 2.020 1.00 0.00 C ATOM 824 C TYR A 50 2.491 -12.939 2.342 1.00 0.00 C ATOM 825 O TYR A 50 2.683 -13.724 3.271 1.00 0.00 O ATOM 826 CB TYR A 50 3.221 -10.599 2.857 1.00 0.00 C ATOM 827 CG TYR A 50 4.425 -9.703 3.032 1.00 0.00 C ATOM 828 CD1 TYR A 50 5.479 -10.079 3.854 1.00 0.00 C ATOM 829 CD2 TYR A 50 4.512 -8.480 2.373 1.00 0.00 C ATOM 830 CE1 TYR A 50 6.584 -9.266 4.017 1.00 0.00 C ATOM 831 CE2 TYR A 50 5.613 -7.663 2.531 1.00 0.00 C ATOM 832 CZ TYR A 50 6.646 -8.059 3.354 1.00 0.00 C ATOM 833 OH TYR A 50 7.745 -7.246 3.513 1.00 0.00 O ATOM 0 H TYR A 50 3.031 -10.626 0.386 1.00 0.00 H new ATOM 0 HA TYR A 50 4.501 -12.217 2.266 1.00 0.00 H new ATOM 0 HB2 TYR A 50 2.420 -10.030 2.385 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.859 -10.904 3.839 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.434 -11.024 4.375 1.00 0.00 H new ATOM 0 HD2 TYR A 50 3.705 -8.165 1.728 1.00 0.00 H new ATOM 0 HE1 TYR A 50 7.395 -9.574 4.660 1.00 0.00 H new ATOM 0 HE2 TYR A 50 5.665 -6.717 2.012 1.00 0.00 H new ATOM 0 HH TYR A 50 7.631 -6.434 2.977 1.00 0.00 H new ATOM 843 N GLY A 51 1.412 -12.986 1.564 1.00 0.00 N ATOM 844 CA GLY A 51 0.388 -13.989 1.782 1.00 0.00 C ATOM 845 C GLY A 51 0.840 -15.373 1.357 1.00 0.00 C ATOM 846 O GLY A 51 0.388 -16.378 1.907 1.00 0.00 O ATOM 0 H GLY A 51 1.231 -12.348 0.789 1.00 0.00 H new ATOM 0 HA2 GLY A 51 0.117 -14.006 2.838 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -0.510 -13.716 1.227 1.00 0.00 H new ATOM 850 N LYS A 52 1.737 -15.424 0.378 1.00 0.00 N ATOM 851 CA LYS A 52 2.255 -16.692 -0.121 1.00 0.00 C ATOM 852 C LYS A 52 3.616 -17.000 0.495 1.00 0.00 C ATOM 853 O LYS A 52 3.896 -18.141 0.866 1.00 0.00 O ATOM 854 CB LYS A 52 2.369 -16.657 -1.645 1.00 0.00 C ATOM 855 CG LYS A 52 2.137 -18.007 -2.304 1.00 0.00 C ATOM 856 CD LYS A 52 0.661 -18.369 -2.331 1.00 0.00 C ATOM 857 CE LYS A 52 0.456 -19.858 -2.560 1.00 0.00 C ATOM 858 NZ LYS A 52 -0.784 -20.354 -1.905 1.00 0.00 N ATOM 0 H LYS A 52 2.121 -14.601 -0.086 1.00 0.00 H new ATOM 0 HA LYS A 52 1.558 -17.480 0.165 1.00 0.00 H new ATOM 0 HB2 LYS A 52 1.647 -15.941 -2.039 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.360 -16.294 -1.919 1.00 0.00 H new ATOM 0 HG2 LYS A 52 2.526 -17.988 -3.322 1.00 0.00 H new ATOM 0 HG3 LYS A 52 2.691 -18.776 -1.765 1.00 0.00 H new ATOM 0 HD2 LYS A 52 0.197 -18.077 -1.389 1.00 0.00 H new ATOM 0 HD3 LYS A 52 0.162 -17.806 -3.120 1.00 0.00 H new ATOM 0 HE2 LYS A 52 0.406 -20.057 -3.630 1.00 0.00 H new ATOM 0 HE3 LYS A 52 1.315 -20.406 -2.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -0.888 -21.373 -2.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -0.726 -20.187 -0.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -1.607 -19.849 -2.292 1.00 0.00 H new ATOM 872 N ALA A 53 4.456 -15.976 0.603 1.00 0.00 N ATOM 873 CA ALA A 53 5.788 -16.137 1.176 1.00 0.00 C ATOM 874 C ALA A 53 5.708 -16.515 2.652 1.00 0.00 C ATOM 875 O ALA A 53 6.620 -17.141 3.192 1.00 0.00 O ATOM 876 CB ALA A 53 6.596 -14.860 0.999 1.00 0.00 C ATOM 0 H ALA A 53 4.238 -15.026 0.302 1.00 0.00 H new ATOM 0 HA ALA A 53 6.289 -16.947 0.647 1.00 0.00 H new ATOM 0 HB1 ALA A 53 7.588 -14.994 1.431 1.00 0.00 H new ATOM 0 HB2 ALA A 53 6.690 -14.633 -0.063 1.00 0.00 H new ATOM 0 HB3 ALA A 53 6.089 -14.036 1.502 1.00 0.00 H new ATOM 882 N ASP A 54 4.611 -16.131 3.300 1.00 0.00 N ATOM 883 CA ASP A 54 4.415 -16.430 4.714 1.00 0.00 C ATOM 884 C ASP A 54 5.476 -15.746 5.568 1.00 0.00 C ATOM 885 O ASP A 54 5.937 -16.301 6.567 1.00 0.00 O ATOM 886 CB ASP A 54 4.449 -17.942 4.949 1.00 0.00 C ATOM 887 CG ASP A 54 3.431 -18.681 4.105 1.00 0.00 C ATOM 888 OD1 ASP A 54 2.233 -18.651 4.457 1.00 0.00 O ATOM 889 OD2 ASP A 54 3.831 -19.291 3.090 1.00 0.00 O ATOM 0 H ASP A 54 3.846 -15.613 2.868 1.00 0.00 H new ATOM 0 HA ASP A 54 3.437 -16.047 5.007 1.00 0.00 H new ATOM 0 HB2 ASP A 54 5.446 -18.320 4.724 1.00 0.00 H new ATOM 0 HB3 ASP A 54 4.261 -18.147 6.003 1.00 0.00 H new ATOM 894 N MET A 55 5.861 -14.538 5.170 1.00 0.00 N ATOM 895 CA MET A 55 6.868 -13.776 5.898 1.00 0.00 C ATOM 896 C MET A 55 8.183 -14.547 5.977 1.00 0.00 C ATOM 897 O MET A 55 8.936 -14.413 6.941 1.00 0.00 O ATOM 898 CB MET A 55 6.371 -13.448 7.307 1.00 0.00 C ATOM 899 CG MET A 55 5.163 -12.525 7.327 1.00 0.00 C ATOM 900 SD MET A 55 3.611 -13.417 7.531 1.00 0.00 S ATOM 901 CE MET A 55 2.560 -12.539 6.376 1.00 0.00 C ATOM 0 H MET A 55 5.490 -14.065 4.346 1.00 0.00 H new ATOM 0 HA MET A 55 7.044 -12.846 5.357 1.00 0.00 H new ATOM 0 HB2 MET A 55 6.117 -14.376 7.819 1.00 0.00 H new ATOM 0 HB3 MET A 55 7.181 -12.985 7.870 1.00 0.00 H new ATOM 0 HG2 MET A 55 5.274 -11.806 8.139 1.00 0.00 H new ATOM 0 HG3 MET A 55 5.131 -11.955 6.398 1.00 0.00 H new ATOM 0 HE1 MET A 55 1.786 -12.002 6.924 1.00 0.00 H new ATOM 0 HE2 MET A 55 3.159 -11.829 5.806 1.00 0.00 H new ATOM 0 HE3 MET A 55 2.094 -13.251 5.694 1.00 0.00 H new ATOM 911 N ASN A 56 8.451 -15.352 4.955 1.00 0.00 N ATOM 912 CA ASN A 56 9.676 -16.144 4.907 1.00 0.00 C ATOM 913 C ASN A 56 10.754 -15.425 4.101 1.00 0.00 C ATOM 914 O ASN A 56 11.459 -16.039 3.301 1.00 0.00 O ATOM 915 CB ASN A 56 9.396 -17.519 4.297 1.00 0.00 C ATOM 916 CG ASN A 56 8.466 -18.353 5.156 1.00 0.00 C ATOM 917 OD1 ASN A 56 8.002 -17.907 6.205 1.00 0.00 O ATOM 918 ND2 ASN A 56 8.189 -19.575 4.714 1.00 0.00 N ATOM 0 H ASN A 56 7.838 -15.474 4.149 1.00 0.00 H new ATOM 0 HA ASN A 56 10.037 -16.275 5.927 1.00 0.00 H new ATOM 0 HB2 ASN A 56 8.956 -17.392 3.308 1.00 0.00 H new ATOM 0 HB3 ASN A 56 10.337 -18.052 4.162 1.00 0.00 H new ATOM 0 HD21 ASN A 56 7.570 -20.183 5.250 1.00 0.00 H new ATOM 0 HD22 ASN A 56 8.595 -19.905 3.839 1.00 0.00 H new ATOM 925 N THR A 57 10.873 -14.120 4.319 1.00 0.00 N ATOM 926 CA THR A 57 11.864 -13.314 3.614 1.00 0.00 C ATOM 927 C THR A 57 11.939 -11.909 4.204 1.00 0.00 C ATOM 928 O THR A 57 13.023 -11.347 4.359 1.00 0.00 O ATOM 929 CB THR A 57 11.521 -13.236 2.126 1.00 0.00 C ATOM 930 OG1 THR A 57 12.335 -12.276 1.474 1.00 0.00 O ATOM 931 CG2 THR A 57 10.077 -12.869 1.863 1.00 0.00 C ATOM 0 H THR A 57 10.296 -13.597 4.978 1.00 0.00 H new ATOM 0 HA THR A 57 12.837 -13.792 3.732 1.00 0.00 H new ATOM 0 HB THR A 57 11.701 -14.237 1.735 1.00 0.00 H new ATOM 0 HG1 THR A 57 11.858 -11.421 1.427 1.00 0.00 H new ATOM 0 HG21 THR A 57 9.901 -12.831 0.788 1.00 0.00 H new ATOM 0 HG22 THR A 57 9.424 -13.618 2.311 1.00 0.00 H new ATOM 0 HG23 THR A 57 9.864 -11.893 2.300 1.00 0.00 H new ATOM 939 N PHE A 58 10.780 -11.349 4.532 1.00 0.00 N ATOM 940 CA PHE A 58 10.712 -10.010 5.106 1.00 0.00 C ATOM 941 C PHE A 58 9.811 -9.993 6.338 1.00 0.00 C ATOM 942 O PHE A 58 8.989 -10.889 6.528 1.00 0.00 O ATOM 943 CB PHE A 58 10.192 -9.015 4.068 1.00 0.00 C ATOM 944 CG PHE A 58 10.953 -9.046 2.775 1.00 0.00 C ATOM 945 CD1 PHE A 58 12.193 -8.438 2.672 1.00 0.00 C ATOM 946 CD2 PHE A 58 10.429 -9.685 1.664 1.00 0.00 C ATOM 947 CE1 PHE A 58 12.897 -8.466 1.484 1.00 0.00 C ATOM 948 CE2 PHE A 58 11.127 -9.717 0.472 1.00 0.00 C ATOM 949 CZ PHE A 58 12.364 -9.106 0.382 1.00 0.00 C ATOM 0 H PHE A 58 9.874 -11.802 4.410 1.00 0.00 H new ATOM 0 HA PHE A 58 11.718 -9.718 5.408 1.00 0.00 H new ATOM 0 HB2 PHE A 58 9.142 -9.227 3.867 1.00 0.00 H new ATOM 0 HB3 PHE A 58 10.240 -8.009 4.485 1.00 0.00 H new ATOM 0 HD1 PHE A 58 12.614 -7.936 3.530 1.00 0.00 H new ATOM 0 HD2 PHE A 58 9.463 -10.164 1.730 1.00 0.00 H new ATOM 0 HE1 PHE A 58 13.863 -7.988 1.417 1.00 0.00 H new ATOM 0 HE2 PHE A 58 10.707 -10.218 -0.388 1.00 0.00 H new ATOM 0 HZ PHE A 58 12.912 -9.129 -0.548 1.00 0.00 H new ATOM 959 N PRO A 59 9.954 -8.967 7.193 1.00 0.00 N ATOM 960 CA PRO A 59 9.149 -8.836 8.410 1.00 0.00 C ATOM 961 C PRO A 59 7.658 -8.996 8.139 1.00 0.00 C ATOM 962 O PRO A 59 6.987 -9.814 8.767 1.00 0.00 O ATOM 963 CB PRO A 59 9.459 -7.417 8.887 1.00 0.00 C ATOM 964 CG PRO A 59 10.823 -7.137 8.361 1.00 0.00 C ATOM 965 CD PRO A 59 10.912 -7.854 7.041 1.00 0.00 C ATOM 0 HA PRO A 59 9.387 -9.607 9.142 1.00 0.00 H new ATOM 0 HB2 PRO A 59 8.731 -6.702 8.504 1.00 0.00 H new ATOM 0 HB3 PRO A 59 9.431 -7.349 9.975 1.00 0.00 H new ATOM 0 HG2 PRO A 59 10.981 -6.066 8.235 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.588 -7.493 9.051 1.00 0.00 H new ATOM 0 HD2 PRO A 59 10.642 -7.202 6.210 1.00 0.00 H new ATOM 0 HD3 PRO A 59 11.922 -8.216 6.847 1.00 0.00 H new ATOM 973 N ASN A 60 7.153 -8.208 7.196 1.00 0.00 N ATOM 974 CA ASN A 60 5.742 -8.244 6.821 1.00 0.00 C ATOM 975 C ASN A 60 5.412 -7.076 5.901 1.00 0.00 C ATOM 976 O ASN A 60 4.546 -7.179 5.032 1.00 0.00 O ATOM 977 CB ASN A 60 4.844 -8.193 8.064 1.00 0.00 C ATOM 978 CG ASN A 60 3.368 -8.162 7.714 1.00 0.00 C ATOM 979 OD1 ASN A 60 2.885 -7.003 7.283 1.00 0.00 O flip ATOM 980 ND2 ASN A 60 2.669 -9.170 7.831 1.00 0.00 N flip ATOM 0 H ASN A 60 7.706 -7.530 6.672 1.00 0.00 H new ATOM 0 HA ASN A 60 5.556 -9.181 6.295 1.00 0.00 H new ATOM 0 HB2 ASN A 60 5.047 -9.061 8.691 1.00 0.00 H new ATOM 0 HB3 ASN A 60 5.093 -7.310 8.652 1.00 0.00 H new ATOM 0 HD21 ASN A 60 3.081 -10.041 8.166 1.00 0.00 H new ATOM 0 HD22 ASN A 60 1.678 -9.134 7.593 1.00 0.00 H new ATOM 987 N PHE A 61 6.111 -5.963 6.101 1.00 0.00 N ATOM 988 CA PHE A 61 5.896 -4.769 5.292 1.00 0.00 C ATOM 989 C PHE A 61 7.012 -3.752 5.515 1.00 0.00 C ATOM 990 O PHE A 61 6.988 -2.982 6.475 1.00 0.00 O ATOM 991 CB PHE A 61 4.531 -4.147 5.612 1.00 0.00 C ATOM 992 CG PHE A 61 4.440 -3.533 6.982 1.00 0.00 C ATOM 993 CD1 PHE A 61 4.735 -4.277 8.115 1.00 0.00 C ATOM 994 CD2 PHE A 61 4.059 -2.209 7.136 1.00 0.00 C ATOM 995 CE1 PHE A 61 4.651 -3.711 9.374 1.00 0.00 C ATOM 996 CE2 PHE A 61 3.973 -1.639 8.392 1.00 0.00 C ATOM 997 CZ PHE A 61 4.270 -2.391 9.512 1.00 0.00 C ATOM 0 H PHE A 61 6.831 -5.863 6.816 1.00 0.00 H new ATOM 0 HA PHE A 61 5.909 -5.061 4.242 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.309 -3.382 4.868 1.00 0.00 H new ATOM 0 HB3 PHE A 61 3.763 -4.915 5.518 1.00 0.00 H new ATOM 0 HD1 PHE A 61 5.034 -5.310 8.013 1.00 0.00 H new ATOM 0 HD2 PHE A 61 3.827 -1.616 6.264 1.00 0.00 H new ATOM 0 HE1 PHE A 61 4.883 -4.301 10.248 1.00 0.00 H new ATOM 0 HE2 PHE A 61 3.674 -0.607 8.498 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.204 -1.947 10.494 1.00 0.00 H new