USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 440 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 24 ASN : amide:sc= -6.15! C(o=-8.2!,f=-33!) USER MOD Set 1.2: A 31 GLN : amide:sc= -2.07! C(o=-8.2!,f=-28!) USER MOD Single : A 1 ARG N :NH3+ 146:sc= 0.0192 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -57:sc= 1.17 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot -24:sc= 0.554 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 35 TYR OH : rot 180:sc= -3.64! USER MOD Single : A 41 LYS NZ :NH3+ -144:sc= -0.253 (180deg=-1.73!) USER MOD Single : A 43 ASN : amide:sc= -3.44! C(o=-3.4!,f=-5.4!) USER MOD Single : A 44 ASN : amide:sc= -8.1! C(o=-8.1!,f=-19!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0.0272 USER MOD Single : A 52 MET CE :methyl -141:sc= -0.327 (180deg=-1.3!) USER MOD Single : A 54 THR OG1 : rot 104:sc= 0.39 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.146 -5.874 4.447 1.00 0.00 N ATOM 2 CA ARG A 1 12.767 -5.394 4.137 1.00 0.00 C ATOM 3 C ARG A 1 11.746 -6.514 4.369 1.00 0.00 C ATOM 4 O ARG A 1 12.029 -7.675 4.141 1.00 0.00 O ATOM 5 CB ARG A 1 12.803 -5.002 2.656 1.00 0.00 C ATOM 6 CG ARG A 1 13.288 -3.556 2.515 1.00 0.00 C ATOM 7 CD ARG A 1 12.792 -2.967 1.187 1.00 0.00 C ATOM 8 NE ARG A 1 14.009 -2.853 0.336 1.00 0.00 N ATOM 9 CZ ARG A 1 14.888 -1.917 0.572 1.00 0.00 C ATOM 10 NH1 ARG A 1 14.669 -0.699 0.160 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.986 -2.197 1.222 1.00 0.00 N ATOM 0 H1 ARG A 1 14.825 -5.417 3.805 1.00 0.00 H new ATOM 0 H2 ARG A 1 14.384 -5.634 5.430 1.00 0.00 H new ATOM 0 H3 ARG A 1 14.191 -6.905 4.322 1.00 0.00 H new ATOM 0 HA ARG A 1 12.472 -4.560 4.773 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.465 -5.673 2.109 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.810 -5.107 2.218 1.00 0.00 H new ATOM 0 HG2 ARG A 1 12.921 -2.957 3.348 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.377 -3.523 2.554 1.00 0.00 H new ATOM 0 HD2 ARG A 1 12.046 -3.612 0.724 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.323 -1.994 1.337 1.00 0.00 H new ATOM 0 HE ARG A 1 14.156 -3.507 -0.433 1.00 0.00 H new ATOM 0 HH11 ARG A 1 13.811 -0.478 -0.346 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.355 0.033 0.344 1.00 0.00 H new ATOM 0 HH21 ARG A 1 16.158 -3.149 1.546 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.671 -1.464 1.405 1.00 0.00 H new ATOM 27 N PRO A 2 10.584 -6.117 4.813 1.00 0.00 N ATOM 28 CA PRO A 2 9.483 -7.083 5.079 1.00 0.00 C ATOM 29 C PRO A 2 8.915 -7.646 3.780 1.00 0.00 C ATOM 30 O PRO A 2 8.986 -7.031 2.735 1.00 0.00 O ATOM 31 CB PRO A 2 8.434 -6.243 5.799 1.00 0.00 C ATOM 32 CG PRO A 2 8.710 -4.836 5.378 1.00 0.00 C ATOM 33 CD PRO A 2 10.189 -4.737 5.108 1.00 0.00 C ATOM 0 HA PRO A 2 9.816 -7.945 5.658 1.00 0.00 H new ATOM 0 HB2 PRO A 2 7.425 -6.548 5.520 1.00 0.00 H new ATOM 0 HB3 PRO A 2 8.513 -6.354 6.880 1.00 0.00 H new ATOM 0 HG2 PRO A 2 8.138 -4.581 4.486 1.00 0.00 H new ATOM 0 HG3 PRO A 2 8.413 -4.135 6.158 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.399 -4.073 4.270 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.727 -4.342 5.970 1.00 0.00 H new ATOM 41 N ASP A 3 8.341 -8.816 3.845 1.00 0.00 N ATOM 42 CA ASP A 3 7.756 -9.426 2.622 1.00 0.00 C ATOM 43 C ASP A 3 6.470 -8.695 2.235 1.00 0.00 C ATOM 44 O ASP A 3 6.127 -8.603 1.072 1.00 0.00 O ATOM 45 CB ASP A 3 7.453 -10.873 3.010 1.00 0.00 C ATOM 46 CG ASP A 3 8.398 -11.813 2.257 1.00 0.00 C ATOM 47 OD1 ASP A 3 8.921 -11.401 1.235 1.00 0.00 O ATOM 48 OD2 ASP A 3 8.582 -12.928 2.717 1.00 0.00 O ATOM 0 H ASP A 3 8.253 -9.375 4.694 1.00 0.00 H new ATOM 0 HA ASP A 3 8.428 -9.365 1.766 1.00 0.00 H new ATOM 0 HB2 ASP A 3 7.573 -11.005 4.085 1.00 0.00 H new ATOM 0 HB3 ASP A 3 6.417 -11.115 2.773 1.00 0.00 H new ATOM 53 N PHE A 4 5.750 -8.164 3.193 1.00 0.00 N ATOM 54 CA PHE A 4 4.490 -7.438 2.834 1.00 0.00 C ATOM 55 C PHE A 4 4.835 -6.160 2.077 1.00 0.00 C ATOM 56 O PHE A 4 4.026 -5.600 1.365 1.00 0.00 O ATOM 57 CB PHE A 4 3.769 -7.128 4.151 1.00 0.00 C ATOM 58 CG PHE A 4 4.445 -5.985 4.874 1.00 0.00 C ATOM 59 CD1 PHE A 4 4.315 -4.666 4.408 1.00 0.00 C ATOM 60 CD2 PHE A 4 5.198 -6.247 6.023 1.00 0.00 C ATOM 61 CE1 PHE A 4 4.939 -3.622 5.094 1.00 0.00 C ATOM 62 CE2 PHE A 4 5.821 -5.198 6.706 1.00 0.00 C ATOM 63 CZ PHE A 4 5.691 -3.886 6.239 1.00 0.00 C ATOM 0 H PHE A 4 5.973 -8.199 4.188 1.00 0.00 H new ATOM 0 HA PHE A 4 3.848 -8.035 2.187 1.00 0.00 H new ATOM 0 HB2 PHE A 4 2.728 -6.873 3.950 1.00 0.00 H new ATOM 0 HB3 PHE A 4 3.764 -8.014 4.786 1.00 0.00 H new ATOM 0 HD1 PHE A 4 3.734 -4.460 3.521 1.00 0.00 H new ATOM 0 HD2 PHE A 4 5.298 -7.260 6.383 1.00 0.00 H new ATOM 0 HE1 PHE A 4 4.839 -2.608 4.737 1.00 0.00 H new ATOM 0 HE2 PHE A 4 6.402 -5.401 7.593 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.174 -3.076 6.766 1.00 0.00 H new ATOM 73 N CYS A 5 6.045 -5.710 2.220 1.00 0.00 N ATOM 74 CA CYS A 5 6.485 -4.482 1.512 1.00 0.00 C ATOM 75 C CYS A 5 6.784 -4.807 0.050 1.00 0.00 C ATOM 76 O CYS A 5 6.643 -3.976 -0.825 1.00 0.00 O ATOM 77 CB CYS A 5 7.755 -4.062 2.251 1.00 0.00 C ATOM 78 SG CYS A 5 8.714 -2.927 1.227 1.00 0.00 S ATOM 0 H CYS A 5 6.757 -6.146 2.805 1.00 0.00 H new ATOM 0 HA CYS A 5 5.732 -3.693 1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.495 -3.583 3.195 1.00 0.00 H new ATOM 0 HB3 CYS A 5 8.353 -4.941 2.493 1.00 0.00 H new ATOM 83 N LEU A 6 7.191 -6.013 -0.221 1.00 0.00 N ATOM 84 CA LEU A 6 7.498 -6.392 -1.627 1.00 0.00 C ATOM 85 C LEU A 6 6.226 -6.887 -2.311 1.00 0.00 C ATOM 86 O LEU A 6 6.181 -7.070 -3.510 1.00 0.00 O ATOM 87 CB LEU A 6 8.536 -7.508 -1.520 1.00 0.00 C ATOM 88 CG LEU A 6 9.595 -7.104 -0.495 1.00 0.00 C ATOM 89 CD1 LEU A 6 10.763 -8.089 -0.545 1.00 0.00 C ATOM 90 CD2 LEU A 6 10.103 -5.698 -0.820 1.00 0.00 C ATOM 0 H LEU A 6 7.325 -6.753 0.469 1.00 0.00 H new ATOM 0 HA LEU A 6 7.874 -5.557 -2.219 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.057 -8.440 -1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 6 8.999 -7.686 -2.490 1.00 0.00 H new ATOM 0 HG LEU A 6 9.156 -7.115 0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 6 11.516 -7.798 0.187 1.00 0.00 H new ATOM 0 HD12 LEU A 6 10.403 -9.092 -0.316 1.00 0.00 H new ATOM 0 HD13 LEU A 6 11.204 -8.080 -1.542 1.00 0.00 H new ATOM 0 HD21 LEU A 6 10.859 -5.407 -0.091 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.540 -5.691 -1.818 1.00 0.00 H new ATOM 0 HD23 LEU A 6 9.272 -4.993 -0.783 1.00 0.00 H new ATOM 102 N GLU A 7 5.187 -7.091 -1.551 1.00 0.00 N ATOM 103 CA GLU A 7 3.908 -7.557 -2.151 1.00 0.00 C ATOM 104 C GLU A 7 3.214 -6.389 -2.854 1.00 0.00 C ATOM 105 O GLU A 7 3.407 -5.245 -2.493 1.00 0.00 O ATOM 106 CB GLU A 7 3.066 -8.042 -0.971 1.00 0.00 C ATOM 107 CG GLU A 7 3.520 -9.444 -0.563 1.00 0.00 C ATOM 108 CD GLU A 7 2.311 -10.379 -0.524 1.00 0.00 C ATOM 109 OE1 GLU A 7 1.502 -10.311 -1.435 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.215 -11.152 0.416 1.00 0.00 O ATOM 0 H GLU A 7 5.169 -6.955 -0.540 1.00 0.00 H new ATOM 0 HA GLU A 7 4.058 -8.343 -2.891 1.00 0.00 H new ATOM 0 HB2 GLU A 7 3.169 -7.356 -0.130 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.011 -8.055 -1.244 1.00 0.00 H new ATOM 0 HG2 GLU A 7 4.260 -9.818 -1.270 1.00 0.00 H new ATOM 0 HG3 GLU A 7 4.001 -9.412 0.415 1.00 0.00 H new ATOM 117 N PRO A 8 2.425 -6.719 -3.836 1.00 0.00 N ATOM 118 CA PRO A 8 1.687 -5.683 -4.598 1.00 0.00 C ATOM 119 C PRO A 8 0.585 -5.077 -3.728 1.00 0.00 C ATOM 120 O PRO A 8 0.349 -5.528 -2.625 1.00 0.00 O ATOM 121 CB PRO A 8 1.096 -6.459 -5.773 1.00 0.00 C ATOM 122 CG PRO A 8 1.011 -7.873 -5.295 1.00 0.00 C ATOM 123 CD PRO A 8 2.145 -8.072 -4.323 1.00 0.00 C ATOM 0 HA PRO A 8 2.313 -4.851 -4.920 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.113 -6.074 -6.046 1.00 0.00 H new ATOM 0 HB3 PRO A 8 1.727 -6.378 -6.658 1.00 0.00 H new ATOM 0 HG2 PRO A 8 0.051 -8.061 -4.814 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.091 -8.569 -6.130 1.00 0.00 H new ATOM 0 HD2 PRO A 8 1.863 -8.740 -3.509 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.016 -8.511 -4.809 1.00 0.00 H new ATOM 131 N PRO A 9 -0.059 -4.074 -4.255 1.00 0.00 N ATOM 132 CA PRO A 9 -1.149 -3.407 -3.511 1.00 0.00 C ATOM 133 C PRO A 9 -2.383 -4.310 -3.479 1.00 0.00 C ATOM 134 O PRO A 9 -2.558 -5.167 -4.323 1.00 0.00 O ATOM 135 CB PRO A 9 -1.405 -2.133 -4.310 1.00 0.00 C ATOM 136 CG PRO A 9 -0.926 -2.435 -5.694 1.00 0.00 C ATOM 137 CD PRO A 9 0.160 -3.475 -5.575 1.00 0.00 C ATOM 0 HA PRO A 9 -0.903 -3.194 -2.471 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.463 -1.873 -4.308 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.868 -1.286 -3.883 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.745 -2.803 -6.312 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.544 -1.534 -6.174 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.087 -4.220 -6.367 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.151 -3.027 -5.650 1.00 0.00 H new ATOM 145 N TYR A 10 -3.231 -4.140 -2.506 1.00 0.00 N ATOM 146 CA TYR A 10 -4.438 -5.008 -2.419 1.00 0.00 C ATOM 147 C TYR A 10 -5.717 -4.182 -2.519 1.00 0.00 C ATOM 148 O TYR A 10 -6.234 -3.696 -1.532 1.00 0.00 O ATOM 149 CB TYR A 10 -4.335 -5.669 -1.045 1.00 0.00 C ATOM 150 CG TYR A 10 -5.245 -6.870 -0.995 1.00 0.00 C ATOM 151 CD1 TYR A 10 -4.944 -8.006 -1.754 1.00 0.00 C ATOM 152 CD2 TYR A 10 -6.390 -6.847 -0.193 1.00 0.00 C ATOM 153 CE1 TYR A 10 -5.789 -9.121 -1.710 1.00 0.00 C ATOM 154 CE2 TYR A 10 -7.236 -7.961 -0.149 1.00 0.00 C ATOM 155 CZ TYR A 10 -6.935 -9.098 -0.909 1.00 0.00 C ATOM 156 OH TYR A 10 -7.767 -10.198 -0.867 1.00 0.00 O ATOM 0 H TYR A 10 -3.142 -3.440 -1.769 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.480 -5.733 -3.232 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.306 -5.971 -0.851 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.611 -4.958 -0.266 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.060 -8.023 -2.374 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.622 -5.970 0.393 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.556 -9.999 -2.294 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.120 -7.944 0.471 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.517 -10.018 -0.262 1.00 0.00 H new ATOM 166 N THR A 11 -6.253 -4.052 -3.701 1.00 0.00 N ATOM 167 CA THR A 11 -7.521 -3.297 -3.850 1.00 0.00 C ATOM 168 C THR A 11 -8.578 -3.997 -2.997 1.00 0.00 C ATOM 169 O THR A 11 -9.554 -3.409 -2.579 1.00 0.00 O ATOM 170 CB THR A 11 -7.865 -3.370 -5.343 1.00 0.00 C ATOM 171 OG1 THR A 11 -7.162 -2.343 -6.035 1.00 0.00 O ATOM 172 CG2 THR A 11 -9.373 -3.181 -5.538 1.00 0.00 C ATOM 0 H THR A 11 -5.868 -4.435 -4.564 1.00 0.00 H new ATOM 0 HA THR A 11 -7.458 -2.258 -3.528 1.00 0.00 H new ATOM 0 HB THR A 11 -7.574 -4.344 -5.736 1.00 0.00 H new ATOM 0 HG1 THR A 11 -7.385 -1.473 -5.643 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.612 -3.234 -6.600 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.910 -3.966 -5.006 1.00 0.00 H new ATOM 0 HG23 THR A 11 -9.671 -2.208 -5.147 1.00 0.00 H new ATOM 180 N GLY A 12 -8.368 -5.262 -2.732 1.00 0.00 N ATOM 181 CA GLY A 12 -9.331 -6.032 -1.893 1.00 0.00 C ATOM 182 C GLY A 12 -10.689 -6.125 -2.591 1.00 0.00 C ATOM 183 O GLY A 12 -10.964 -5.399 -3.526 1.00 0.00 O ATOM 0 H GLY A 12 -7.565 -5.796 -3.064 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -8.941 -7.033 -1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -9.446 -5.548 -0.923 1.00 0.00 H new ATOM 187 N PRO A 13 -11.498 -7.028 -2.097 1.00 0.00 N ATOM 188 CA PRO A 13 -12.850 -7.238 -2.659 1.00 0.00 C ATOM 189 C PRO A 13 -13.816 -6.186 -2.108 1.00 0.00 C ATOM 190 O PRO A 13 -14.443 -6.380 -1.085 1.00 0.00 O ATOM 191 CB PRO A 13 -13.228 -8.631 -2.165 1.00 0.00 C ATOM 192 CG PRO A 13 -12.419 -8.848 -0.921 1.00 0.00 C ATOM 193 CD PRO A 13 -11.221 -7.931 -0.977 1.00 0.00 C ATOM 0 HA PRO A 13 -12.886 -7.152 -3.745 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -14.296 -8.697 -1.955 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -13.003 -9.388 -2.916 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -13.018 -8.638 -0.035 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.100 -9.888 -0.851 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -11.100 -7.380 -0.044 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -10.300 -8.491 -1.138 1.00 0.00 H new ATOM 201 N CYS A 14 -13.935 -5.070 -2.774 1.00 0.00 N ATOM 202 CA CYS A 14 -14.855 -4.004 -2.287 1.00 0.00 C ATOM 203 C CYS A 14 -15.178 -3.030 -3.423 1.00 0.00 C ATOM 204 O CYS A 14 -14.590 -3.083 -4.485 1.00 0.00 O ATOM 205 CB CYS A 14 -14.078 -3.290 -1.178 1.00 0.00 C ATOM 206 SG CYS A 14 -14.504 -4.011 0.427 1.00 0.00 S ATOM 0 H CYS A 14 -13.434 -4.850 -3.635 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.803 -4.406 -1.930 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.006 -3.381 -1.355 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -14.313 -2.226 -1.183 1.00 0.00 H new ATOM 211 N LYS A 15 -16.107 -2.139 -3.210 1.00 0.00 N ATOM 212 CA LYS A 15 -16.460 -1.165 -4.281 1.00 0.00 C ATOM 213 C LYS A 15 -15.813 0.192 -3.995 1.00 0.00 C ATOM 214 O LYS A 15 -15.759 1.057 -4.846 1.00 0.00 O ATOM 215 CB LYS A 15 -17.983 -1.053 -4.229 1.00 0.00 C ATOM 216 CG LYS A 15 -18.544 -1.103 -5.650 1.00 0.00 C ATOM 217 CD LYS A 15 -18.191 -2.449 -6.288 1.00 0.00 C ATOM 218 CE LYS A 15 -19.427 -3.025 -6.980 1.00 0.00 C ATOM 219 NZ LYS A 15 -19.342 -4.495 -6.758 1.00 0.00 N ATOM 0 H LYS A 15 -16.636 -2.043 -2.343 1.00 0.00 H new ATOM 0 HA LYS A 15 -16.108 -1.485 -5.262 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -18.398 -1.866 -3.633 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -18.274 -0.121 -3.744 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -19.626 -0.970 -5.631 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -18.133 -0.287 -6.244 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -17.384 -2.321 -7.009 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -17.832 -3.141 -5.527 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -20.344 -2.614 -6.557 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -19.432 -2.786 -8.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -20.157 -4.961 -7.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -18.463 -4.859 -7.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -19.347 -4.693 -5.737 1.00 0.00 H new ATOM 233 N ALA A 16 -15.328 0.386 -2.800 1.00 0.00 N ATOM 234 CA ALA A 16 -14.688 1.687 -2.456 1.00 0.00 C ATOM 235 C ALA A 16 -13.623 2.050 -3.492 1.00 0.00 C ATOM 236 O ALA A 16 -13.252 1.247 -4.326 1.00 0.00 O ATOM 237 CB ALA A 16 -14.046 1.463 -1.086 1.00 0.00 C ATOM 0 H ALA A 16 -15.347 -0.301 -2.046 1.00 0.00 H new ATOM 0 HA ALA A 16 -15.407 2.506 -2.443 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.552 2.379 -0.762 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -14.816 1.190 -0.364 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -13.312 0.660 -1.155 1.00 0.00 H new ATOM 243 N ARG A 17 -13.126 3.255 -3.440 1.00 0.00 N ATOM 244 CA ARG A 17 -12.082 3.679 -4.412 1.00 0.00 C ATOM 245 C ARG A 17 -11.202 4.758 -3.777 1.00 0.00 C ATOM 246 O ARG A 17 -11.240 5.911 -4.158 1.00 0.00 O ATOM 247 CB ARG A 17 -12.852 4.238 -5.610 1.00 0.00 C ATOM 248 CG ARG A 17 -12.023 4.061 -6.884 1.00 0.00 C ATOM 249 CD ARG A 17 -12.594 4.950 -7.991 1.00 0.00 C ATOM 250 NE ARG A 17 -11.490 5.091 -8.980 1.00 0.00 N ATOM 251 CZ ARG A 17 -10.940 6.257 -9.183 1.00 0.00 C ATOM 252 NH1 ARG A 17 -11.691 7.304 -9.393 1.00 0.00 N ATOM 253 NH2 ARG A 17 -9.641 6.377 -9.171 1.00 0.00 N ATOM 0 H ARG A 17 -13.400 3.967 -2.763 1.00 0.00 H new ATOM 0 HA ARG A 17 -11.426 2.861 -4.709 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -13.808 3.724 -5.712 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -13.073 5.294 -5.452 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -10.982 4.323 -6.693 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -12.037 3.017 -7.198 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.475 4.497 -8.445 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -12.900 5.920 -7.600 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.163 4.276 -9.499 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.707 7.210 -9.398 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.262 8.216 -9.552 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -9.055 5.559 -9.003 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -9.212 7.288 -9.330 1.00 0.00 H new ATOM 267 N ILE A 18 -10.416 4.389 -2.806 1.00 0.00 N ATOM 268 CA ILE A 18 -9.539 5.389 -2.135 1.00 0.00 C ATOM 269 C ILE A 18 -8.110 5.295 -2.679 1.00 0.00 C ATOM 270 O ILE A 18 -7.690 4.270 -3.179 1.00 0.00 O ATOM 271 CB ILE A 18 -9.582 5.020 -0.652 1.00 0.00 C ATOM 272 CG1 ILE A 18 -11.023 5.137 -0.145 1.00 0.00 C ATOM 273 CG2 ILE A 18 -8.685 5.973 0.139 1.00 0.00 C ATOM 274 CD1 ILE A 18 -11.400 3.869 0.622 1.00 0.00 C ATOM 0 H ILE A 18 -10.342 3.437 -2.447 1.00 0.00 H new ATOM 0 HA ILE A 18 -9.871 6.413 -2.308 1.00 0.00 H new ATOM 0 HB ILE A 18 -9.228 3.998 -0.520 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -11.122 6.009 0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -11.704 5.283 -0.984 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -8.716 5.709 1.196 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -7.660 5.894 -0.224 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -9.038 6.996 0.010 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -12.425 3.953 0.982 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -11.317 3.006 -0.039 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -10.727 3.743 1.470 1.00 0.00 H new ATOM 286 N ILE A 19 -7.364 6.361 -2.588 1.00 0.00 N ATOM 287 CA ILE A 19 -5.964 6.344 -3.101 1.00 0.00 C ATOM 288 C ILE A 19 -4.988 6.003 -1.972 1.00 0.00 C ATOM 289 O ILE A 19 -4.461 6.875 -1.311 1.00 0.00 O ATOM 290 CB ILE A 19 -5.713 7.766 -3.611 1.00 0.00 C ATOM 291 CG1 ILE A 19 -6.636 8.056 -4.798 1.00 0.00 C ATOM 292 CG2 ILE A 19 -4.253 7.900 -4.052 1.00 0.00 C ATOM 293 CD1 ILE A 19 -6.135 7.309 -6.035 1.00 0.00 C ATOM 0 H ILE A 19 -7.664 7.246 -2.179 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.821 5.596 -3.881 1.00 0.00 H new ATOM 0 HB ILE A 19 -5.918 8.479 -2.812 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.655 7.748 -4.563 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -6.665 9.128 -4.995 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.074 8.912 -4.415 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.597 7.697 -3.205 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.047 7.187 -4.850 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.794 7.518 -6.878 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -5.124 7.639 -6.275 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -6.129 6.237 -5.835 1.00 0.00 H new ATOM 305 N ARG A 20 -4.746 4.742 -1.741 1.00 0.00 N ATOM 306 CA ARG A 20 -3.806 4.351 -0.651 1.00 0.00 C ATOM 307 C ARG A 20 -2.379 4.231 -1.191 1.00 0.00 C ATOM 308 O ARG A 20 -2.140 4.360 -2.374 1.00 0.00 O ATOM 309 CB ARG A 20 -4.303 2.999 -0.149 1.00 0.00 C ATOM 310 CG ARG A 20 -5.403 3.224 0.890 1.00 0.00 C ATOM 311 CD ARG A 20 -4.801 3.879 2.135 1.00 0.00 C ATOM 312 NE ARG A 20 -5.798 4.902 2.558 1.00 0.00 N ATOM 313 CZ ARG A 20 -6.513 4.711 3.633 1.00 0.00 C ATOM 314 NH1 ARG A 20 -6.921 3.510 3.943 1.00 0.00 N ATOM 315 NH2 ARG A 20 -6.814 5.720 4.403 1.00 0.00 N ATOM 0 H ARG A 20 -5.158 3.966 -2.259 1.00 0.00 H new ATOM 0 HA ARG A 20 -3.781 5.094 0.147 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -4.686 2.407 -0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -3.480 2.436 0.291 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -6.186 3.858 0.475 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -5.868 2.274 1.154 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -4.631 3.145 2.923 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -3.837 4.337 1.912 1.00 0.00 H new ATOM 0 HE ARG A 20 -5.922 5.752 2.007 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.681 2.720 3.345 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.480 3.362 4.783 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -6.491 6.658 4.165 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -7.373 5.571 5.243 1.00 0.00 H new ATOM 329 N TYR A 21 -1.430 3.990 -0.326 1.00 0.00 N ATOM 330 CA TYR A 21 -0.015 3.876 -0.778 1.00 0.00 C ATOM 331 C TYR A 21 0.546 2.476 -0.510 1.00 0.00 C ATOM 332 O TYR A 21 0.191 1.822 0.450 1.00 0.00 O ATOM 333 CB TYR A 21 0.744 4.902 0.063 1.00 0.00 C ATOM 334 CG TYR A 21 0.486 6.292 -0.467 1.00 0.00 C ATOM 335 CD1 TYR A 21 -0.658 6.993 -0.067 1.00 0.00 C ATOM 336 CD2 TYR A 21 1.396 6.882 -1.353 1.00 0.00 C ATOM 337 CE1 TYR A 21 -0.893 8.283 -0.554 1.00 0.00 C ATOM 338 CE2 TYR A 21 1.160 8.173 -1.840 1.00 0.00 C ATOM 339 CZ TYR A 21 0.015 8.874 -1.441 1.00 0.00 C ATOM 340 OH TYR A 21 -0.219 10.147 -1.921 1.00 0.00 O ATOM 0 H TYR A 21 -1.575 3.867 0.676 1.00 0.00 H new ATOM 0 HA TYR A 21 0.076 4.049 -1.850 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.429 4.836 1.104 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.812 4.686 0.039 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -1.359 6.538 0.617 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.279 6.341 -1.660 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.776 8.824 -0.246 1.00 0.00 H new ATOM 0 HE2 TYR A 21 1.861 8.629 -2.524 1.00 0.00 H new ATOM 0 HH TYR A 21 0.508 10.408 -2.524 1.00 0.00 H new ATOM 350 N PHE A 22 1.443 2.032 -1.346 1.00 0.00 N ATOM 351 CA PHE A 22 2.069 0.693 -1.151 1.00 0.00 C ATOM 352 C PHE A 22 3.503 0.732 -1.682 1.00 0.00 C ATOM 353 O PHE A 22 3.862 1.600 -2.449 1.00 0.00 O ATOM 354 CB PHE A 22 1.204 -0.284 -1.951 1.00 0.00 C ATOM 355 CG PHE A 22 1.549 -0.202 -3.420 1.00 0.00 C ATOM 356 CD1 PHE A 22 0.959 0.780 -4.224 1.00 0.00 C ATOM 357 CD2 PHE A 22 2.457 -1.111 -3.977 1.00 0.00 C ATOM 358 CE1 PHE A 22 1.278 0.854 -5.586 1.00 0.00 C ATOM 359 CE2 PHE A 22 2.776 -1.038 -5.339 1.00 0.00 C ATOM 360 CZ PHE A 22 2.186 -0.055 -6.143 1.00 0.00 C ATOM 0 H PHE A 22 1.773 2.544 -2.164 1.00 0.00 H new ATOM 0 HA PHE A 22 2.119 0.394 -0.104 1.00 0.00 H new ATOM 0 HB2 PHE A 22 1.360 -1.300 -1.589 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.149 -0.052 -1.804 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.258 1.480 -3.795 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.912 -1.869 -3.356 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.824 1.612 -6.207 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.476 -1.739 -5.769 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.431 0.002 -7.193 1.00 0.00 H new ATOM 370 N TYR A 23 4.329 -0.187 -1.281 1.00 0.00 N ATOM 371 CA TYR A 23 5.741 -0.166 -1.769 1.00 0.00 C ATOM 372 C TYR A 23 5.887 -0.978 -3.058 1.00 0.00 C ATOM 373 O TYR A 23 5.837 -2.192 -3.045 1.00 0.00 O ATOM 374 CB TYR A 23 6.568 -0.803 -0.654 1.00 0.00 C ATOM 375 CG TYR A 23 8.033 -0.663 -0.994 1.00 0.00 C ATOM 376 CD1 TYR A 23 8.666 0.577 -0.848 1.00 0.00 C ATOM 377 CD2 TYR A 23 8.756 -1.769 -1.458 1.00 0.00 C ATOM 378 CE1 TYR A 23 10.023 0.712 -1.167 1.00 0.00 C ATOM 379 CE2 TYR A 23 10.115 -1.634 -1.774 1.00 0.00 C ATOM 380 CZ TYR A 23 10.747 -0.394 -1.629 1.00 0.00 C ATOM 381 OH TYR A 23 12.085 -0.258 -1.939 1.00 0.00 O ATOM 0 H TYR A 23 4.096 -0.948 -0.642 1.00 0.00 H new ATOM 0 HA TYR A 23 6.066 0.849 -1.995 1.00 0.00 H new ATOM 0 HB2 TYR A 23 6.354 -0.319 0.299 1.00 0.00 H new ATOM 0 HB3 TYR A 23 6.305 -1.855 -0.543 1.00 0.00 H new ATOM 0 HD1 TYR A 23 8.108 1.429 -0.489 1.00 0.00 H new ATOM 0 HD2 TYR A 23 8.267 -2.725 -1.572 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.511 1.669 -1.057 1.00 0.00 H new ATOM 0 HE2 TYR A 23 10.674 -2.487 -2.129 1.00 0.00 H new ATOM 0 HH TYR A 23 12.277 0.678 -2.155 1.00 0.00 H new ATOM 391 N ASN A 24 6.092 -0.322 -4.166 1.00 0.00 N ATOM 392 CA ASN A 24 6.265 -1.068 -5.443 1.00 0.00 C ATOM 393 C ASN A 24 7.701 -1.577 -5.538 1.00 0.00 C ATOM 394 O ASN A 24 8.561 -0.921 -6.088 1.00 0.00 O ATOM 395 CB ASN A 24 5.989 -0.048 -6.549 1.00 0.00 C ATOM 396 CG ASN A 24 6.260 -0.687 -7.913 1.00 0.00 C ATOM 397 OD1 ASN A 24 7.041 -1.611 -8.020 1.00 0.00 O ATOM 398 ND2 ASN A 24 5.643 -0.232 -8.971 1.00 0.00 N ATOM 0 H ASN A 24 6.147 0.694 -4.243 1.00 0.00 H new ATOM 0 HA ASN A 24 5.601 -1.929 -5.518 1.00 0.00 H new ATOM 0 HB2 ASN A 24 4.955 0.293 -6.494 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.621 0.830 -6.415 1.00 0.00 H new ATOM 0 HD21 ASN A 24 5.818 -0.653 -9.884 1.00 0.00 H new ATOM 0 HD22 ASN A 24 4.987 0.544 -8.884 1.00 0.00 H new ATOM 405 N ALA A 25 7.979 -2.732 -4.999 1.00 0.00 N ATOM 406 CA ALA A 25 9.373 -3.250 -5.067 1.00 0.00 C ATOM 407 C ALA A 25 9.920 -3.062 -6.481 1.00 0.00 C ATOM 408 O ALA A 25 11.110 -2.932 -6.688 1.00 0.00 O ATOM 409 CB ALA A 25 9.272 -4.733 -4.712 1.00 0.00 C ATOM 0 H ALA A 25 7.309 -3.333 -4.520 1.00 0.00 H new ATOM 0 HA ALA A 25 10.048 -2.727 -4.389 1.00 0.00 H new ATOM 0 HB1 ALA A 25 10.264 -5.183 -4.742 1.00 0.00 H new ATOM 0 HB2 ALA A 25 8.855 -4.840 -3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.624 -5.236 -5.430 1.00 0.00 H new ATOM 415 N LYS A 26 9.054 -3.027 -7.454 1.00 0.00 N ATOM 416 CA LYS A 26 9.517 -2.828 -8.852 1.00 0.00 C ATOM 417 C LYS A 26 10.005 -1.389 -9.033 1.00 0.00 C ATOM 418 O LYS A 26 10.873 -1.112 -9.836 1.00 0.00 O ATOM 419 CB LYS A 26 8.284 -3.092 -9.714 1.00 0.00 C ATOM 420 CG LYS A 26 8.633 -4.109 -10.799 1.00 0.00 C ATOM 421 CD LYS A 26 7.358 -4.531 -11.528 1.00 0.00 C ATOM 422 CE LYS A 26 7.690 -5.611 -12.560 1.00 0.00 C ATOM 423 NZ LYS A 26 6.431 -6.392 -12.716 1.00 0.00 N ATOM 0 H LYS A 26 8.045 -3.128 -7.340 1.00 0.00 H new ATOM 0 HA LYS A 26 10.345 -3.484 -9.119 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.468 -3.468 -9.096 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.938 -2.163 -10.168 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.342 -3.676 -11.504 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.116 -4.979 -10.355 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.627 -4.909 -10.814 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.907 -3.670 -12.020 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.001 -5.170 -13.507 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.509 -6.245 -12.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.578 -7.153 -13.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.163 -6.805 -11.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.672 -5.764 -13.048 1.00 0.00 H new ATOM 437 N ALA A 27 9.454 -0.471 -8.283 1.00 0.00 N ATOM 438 CA ALA A 27 9.888 0.950 -8.405 1.00 0.00 C ATOM 439 C ALA A 27 11.019 1.241 -7.413 1.00 0.00 C ATOM 440 O ALA A 27 11.925 1.998 -7.694 1.00 0.00 O ATOM 441 CB ALA A 27 8.647 1.773 -8.062 1.00 0.00 C ATOM 0 H ALA A 27 8.723 -0.644 -7.593 1.00 0.00 H new ATOM 0 HA ALA A 27 10.269 1.184 -9.399 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.885 2.835 -8.129 1.00 0.00 H new ATOM 0 HB2 ALA A 27 7.847 1.535 -8.763 1.00 0.00 H new ATOM 0 HB3 ALA A 27 8.323 1.537 -7.048 1.00 0.00 H new ATOM 447 N GLY A 28 10.969 0.645 -6.253 1.00 0.00 N ATOM 448 CA GLY A 28 12.039 0.887 -5.242 1.00 0.00 C ATOM 449 C GLY A 28 11.553 1.908 -4.213 1.00 0.00 C ATOM 450 O GLY A 28 12.260 2.257 -3.289 1.00 0.00 O ATOM 0 H GLY A 28 10.234 0.001 -5.961 1.00 0.00 H new ATOM 0 HA2 GLY A 28 12.302 -0.047 -4.746 1.00 0.00 H new ATOM 0 HA3 GLY A 28 12.941 1.252 -5.733 1.00 0.00 H new ATOM 454 N LEU A 29 10.349 2.385 -4.360 1.00 0.00 N ATOM 455 CA LEU A 29 9.810 3.375 -3.393 1.00 0.00 C ATOM 456 C LEU A 29 8.343 3.053 -3.116 1.00 0.00 C ATOM 457 O LEU A 29 7.947 1.905 -3.089 1.00 0.00 O ATOM 458 CB LEU A 29 9.950 4.729 -4.091 1.00 0.00 C ATOM 459 CG LEU A 29 9.136 4.722 -5.385 1.00 0.00 C ATOM 460 CD1 LEU A 29 8.295 5.998 -5.468 1.00 0.00 C ATOM 461 CD2 LEU A 29 10.087 4.658 -6.581 1.00 0.00 C ATOM 0 H LEU A 29 9.712 2.128 -5.115 1.00 0.00 H new ATOM 0 HA LEU A 29 10.333 3.367 -2.437 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.602 5.526 -3.434 1.00 0.00 H new ATOM 0 HB3 LEU A 29 10.999 4.931 -4.310 1.00 0.00 H new ATOM 0 HG LEU A 29 8.477 3.854 -5.396 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.715 5.992 -6.391 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.619 6.044 -4.615 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.952 6.868 -5.458 1.00 0.00 H new ATOM 0 HD21 LEU A 29 9.509 4.653 -7.505 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.745 5.527 -6.569 1.00 0.00 H new ATOM 0 HD23 LEU A 29 10.685 3.749 -6.522 1.00 0.00 H new ATOM 473 N CYS A 30 7.534 4.052 -2.922 1.00 0.00 N ATOM 474 CA CYS A 30 6.094 3.794 -2.652 1.00 0.00 C ATOM 475 C CYS A 30 5.226 4.380 -3.764 1.00 0.00 C ATOM 476 O CYS A 30 5.576 5.360 -4.392 1.00 0.00 O ATOM 477 CB CYS A 30 5.807 4.495 -1.328 1.00 0.00 C ATOM 478 SG CYS A 30 6.697 3.649 0.002 1.00 0.00 S ATOM 0 H CYS A 30 7.805 5.035 -2.938 1.00 0.00 H new ATOM 0 HA CYS A 30 5.872 2.728 -2.608 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.116 5.539 -1.381 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.736 4.490 -1.125 1.00 0.00 H new ATOM 483 N GLN A 31 4.091 3.790 -4.006 1.00 0.00 N ATOM 484 CA GLN A 31 3.187 4.307 -5.070 1.00 0.00 C ATOM 485 C GLN A 31 1.735 4.242 -4.593 1.00 0.00 C ATOM 486 O GLN A 31 1.428 3.622 -3.594 1.00 0.00 O ATOM 487 CB GLN A 31 3.411 3.381 -6.264 1.00 0.00 C ATOM 488 CG GLN A 31 4.873 3.472 -6.706 1.00 0.00 C ATOM 489 CD GLN A 31 5.060 2.692 -8.006 1.00 0.00 C ATOM 490 OE1 GLN A 31 4.392 1.703 -8.233 1.00 0.00 O ATOM 491 NE2 GLN A 31 5.946 3.096 -8.876 1.00 0.00 N ATOM 0 H GLN A 31 3.748 2.967 -3.510 1.00 0.00 H new ATOM 0 HA GLN A 31 3.391 5.347 -5.326 1.00 0.00 H new ATOM 0 HB2 GLN A 31 3.164 2.354 -5.994 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.752 3.662 -7.086 1.00 0.00 H new ATOM 0 HG2 GLN A 31 5.156 4.515 -6.851 1.00 0.00 H new ATOM 0 HG3 GLN A 31 5.525 3.069 -5.930 1.00 0.00 H new ATOM 0 HE21 GLN A 31 6.507 3.926 -8.685 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.077 2.581 -9.747 1.00 0.00 H new ATOM 500 N THR A 32 0.839 4.885 -5.289 1.00 0.00 N ATOM 501 CA THR A 32 -0.587 4.865 -4.857 1.00 0.00 C ATOM 502 C THR A 32 -1.373 3.793 -5.618 1.00 0.00 C ATOM 503 O THR A 32 -1.109 3.512 -6.770 1.00 0.00 O ATOM 504 CB THR A 32 -1.112 6.264 -5.189 1.00 0.00 C ATOM 505 OG1 THR A 32 -0.336 6.820 -6.242 1.00 0.00 O ATOM 506 CG2 THR A 32 -1.007 7.156 -3.951 1.00 0.00 C ATOM 0 H THR A 32 1.031 5.422 -6.135 1.00 0.00 H new ATOM 0 HA THR A 32 -0.693 4.625 -3.799 1.00 0.00 H new ATOM 0 HB THR A 32 -2.155 6.198 -5.500 1.00 0.00 H new ATOM 0 HG1 THR A 32 -0.671 7.715 -6.458 1.00 0.00 H new ATOM 0 HG21 THR A 32 -1.381 8.152 -4.188 1.00 0.00 H new ATOM 0 HG22 THR A 32 -1.600 6.728 -3.143 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.035 7.224 -3.639 1.00 0.00 H new ATOM 514 N PHE A 33 -2.342 3.201 -4.975 1.00 0.00 N ATOM 515 CA PHE A 33 -3.162 2.149 -5.649 1.00 0.00 C ATOM 516 C PHE A 33 -4.624 2.258 -5.208 1.00 0.00 C ATOM 517 O PHE A 33 -4.938 2.874 -4.208 1.00 0.00 O ATOM 518 CB PHE A 33 -2.550 0.812 -5.214 1.00 0.00 C ATOM 519 CG PHE A 33 -2.977 0.461 -3.804 1.00 0.00 C ATOM 520 CD1 PHE A 33 -2.235 0.916 -2.702 1.00 0.00 C ATOM 521 CD2 PHE A 33 -4.115 -0.329 -3.597 1.00 0.00 C ATOM 522 CE1 PHE A 33 -2.632 0.581 -1.403 1.00 0.00 C ATOM 523 CE2 PHE A 33 -4.510 -0.664 -2.296 1.00 0.00 C ATOM 524 CZ PHE A 33 -3.769 -0.209 -1.199 1.00 0.00 C ATOM 0 H PHE A 33 -2.603 3.400 -4.009 1.00 0.00 H new ATOM 0 HA PHE A 33 -3.154 2.252 -6.734 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.861 0.024 -5.900 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.463 0.870 -5.266 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -1.357 1.525 -2.857 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -4.689 -0.680 -4.442 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.060 0.932 -0.557 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -5.387 -1.274 -2.139 1.00 0.00 H new ATOM 0 HZ PHE A 33 -4.075 -0.467 -0.196 1.00 0.00 H new ATOM 534 N VAL A 34 -5.521 1.677 -5.956 1.00 0.00 N ATOM 535 CA VAL A 34 -6.968 1.758 -5.590 1.00 0.00 C ATOM 536 C VAL A 34 -7.274 0.826 -4.415 1.00 0.00 C ATOM 537 O VAL A 34 -7.300 -0.379 -4.557 1.00 0.00 O ATOM 538 CB VAL A 34 -7.725 1.314 -6.843 1.00 0.00 C ATOM 539 CG1 VAL A 34 -9.217 1.201 -6.526 1.00 0.00 C ATOM 540 CG2 VAL A 34 -7.522 2.347 -7.952 1.00 0.00 C ATOM 0 H VAL A 34 -5.317 1.149 -6.805 1.00 0.00 H new ATOM 0 HA VAL A 34 -7.256 2.762 -5.278 1.00 0.00 H new ATOM 0 HB VAL A 34 -7.347 0.345 -7.170 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -9.756 0.885 -7.419 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -9.366 0.468 -5.733 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -9.594 2.170 -6.199 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -8.061 2.032 -8.846 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -7.901 3.314 -7.622 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -6.460 2.432 -8.180 1.00 0.00 H new ATOM 550 N TYR A 35 -7.504 1.376 -3.255 1.00 0.00 N ATOM 551 CA TYR A 35 -7.803 0.525 -2.068 1.00 0.00 C ATOM 552 C TYR A 35 -9.297 0.180 -2.020 1.00 0.00 C ATOM 553 O TYR A 35 -10.137 0.965 -2.413 1.00 0.00 O ATOM 554 CB TYR A 35 -7.397 1.388 -0.870 1.00 0.00 C ATOM 555 CG TYR A 35 -7.750 0.686 0.419 1.00 0.00 C ATOM 556 CD1 TYR A 35 -7.670 -0.709 0.505 1.00 0.00 C ATOM 557 CD2 TYR A 35 -8.155 1.434 1.531 1.00 0.00 C ATOM 558 CE1 TYR A 35 -7.995 -1.356 1.703 1.00 0.00 C ATOM 559 CE2 TYR A 35 -8.479 0.789 2.729 1.00 0.00 C ATOM 560 CZ TYR A 35 -8.399 -0.607 2.815 1.00 0.00 C ATOM 561 OH TYR A 35 -8.721 -1.243 3.998 1.00 0.00 O ATOM 0 H TYR A 35 -7.498 2.380 -3.077 1.00 0.00 H new ATOM 0 HA TYR A 35 -7.271 -0.426 -2.086 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -6.326 1.588 -0.903 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -7.903 2.352 -0.918 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -7.358 -1.286 -0.353 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -8.217 2.510 1.464 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -7.934 -2.432 1.770 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -8.791 1.367 3.587 1.00 0.00 H new ATOM 0 HH TYR A 35 -8.980 -0.576 4.668 1.00 0.00 H new ATOM 571 N GLY A 36 -9.634 -0.993 -1.549 1.00 0.00 N ATOM 572 CA GLY A 36 -11.069 -1.394 -1.485 1.00 0.00 C ATOM 573 C GLY A 36 -11.674 -0.968 -0.148 1.00 0.00 C ATOM 574 O GLY A 36 -12.822 -1.241 0.135 1.00 0.00 O ATOM 0 H GLY A 36 -8.975 -1.691 -1.205 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -11.620 -0.934 -2.305 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -11.159 -2.474 -1.606 1.00 0.00 H new ATOM 578 N ALA A 37 -10.915 -0.299 0.680 1.00 0.00 N ATOM 579 CA ALA A 37 -11.459 0.142 1.999 1.00 0.00 C ATOM 580 C ALA A 37 -11.732 -1.066 2.901 1.00 0.00 C ATOM 581 O ALA A 37 -12.394 -0.955 3.914 1.00 0.00 O ATOM 582 CB ALA A 37 -12.764 0.870 1.672 1.00 0.00 C ATOM 0 H ALA A 37 -9.945 -0.039 0.501 1.00 0.00 H new ATOM 0 HA ALA A 37 -10.757 0.782 2.534 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -13.224 1.225 2.594 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -12.554 1.719 1.022 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -13.446 0.186 1.167 1.00 0.00 H new ATOM 588 N CYS A 38 -11.230 -2.217 2.544 1.00 0.00 N ATOM 589 CA CYS A 38 -11.464 -3.426 3.388 1.00 0.00 C ATOM 590 C CYS A 38 -10.366 -4.468 3.145 1.00 0.00 C ATOM 591 O CYS A 38 -9.563 -4.338 2.243 1.00 0.00 O ATOM 592 CB CYS A 38 -12.824 -3.967 2.944 1.00 0.00 C ATOM 593 SG CYS A 38 -12.723 -4.531 1.228 1.00 0.00 S ATOM 0 H CYS A 38 -10.669 -2.373 1.707 1.00 0.00 H new ATOM 0 HA CYS A 38 -11.447 -3.191 4.452 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -13.128 -4.790 3.591 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -13.584 -3.191 3.038 1.00 0.00 H new ATOM 598 N ARG A 39 -10.328 -5.500 3.947 1.00 0.00 N ATOM 599 CA ARG A 39 -9.286 -6.555 3.770 1.00 0.00 C ATOM 600 C ARG A 39 -7.930 -5.922 3.436 1.00 0.00 C ATOM 601 O ARG A 39 -7.172 -6.442 2.642 1.00 0.00 O ATOM 602 CB ARG A 39 -9.779 -7.409 2.600 1.00 0.00 C ATOM 603 CG ARG A 39 -10.788 -8.441 3.106 1.00 0.00 C ATOM 604 CD ARG A 39 -10.349 -9.840 2.671 1.00 0.00 C ATOM 605 NE ARG A 39 -10.488 -10.690 3.887 1.00 0.00 N ATOM 606 CZ ARG A 39 -11.178 -11.798 3.834 1.00 0.00 C ATOM 607 NH1 ARG A 39 -12.483 -11.754 3.825 1.00 0.00 N ATOM 608 NH2 ARG A 39 -10.564 -12.949 3.796 1.00 0.00 N ATOM 0 H ARG A 39 -10.976 -5.658 4.719 1.00 0.00 H new ATOM 0 HA ARG A 39 -9.144 -7.144 4.676 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -10.241 -6.775 1.843 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -8.937 -7.912 2.124 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -10.860 -8.392 4.193 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -11.779 -8.220 2.711 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -10.971 -10.212 1.857 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -9.321 -9.835 2.310 1.00 0.00 H new ATOM 0 HE ARG A 39 -10.044 -10.407 4.761 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -12.963 -10.855 3.859 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -13.022 -12.619 3.784 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -9.545 -12.984 3.808 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.103 -13.814 3.755 1.00 0.00 H new ATOM 622 N ALA A 40 -7.620 -4.807 4.040 1.00 0.00 N ATOM 623 CA ALA A 40 -6.313 -4.142 3.757 1.00 0.00 C ATOM 624 C ALA A 40 -5.170 -4.897 4.442 1.00 0.00 C ATOM 625 O ALA A 40 -5.339 -5.471 5.499 1.00 0.00 O ATOM 626 CB ALA A 40 -6.451 -2.738 4.347 1.00 0.00 C ATOM 0 H ALA A 40 -8.214 -4.327 4.717 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.085 -4.121 2.691 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.529 -2.181 4.181 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -7.280 -2.220 3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -6.643 -2.810 5.418 1.00 0.00 H new ATOM 632 N LYS A 41 -4.008 -4.896 3.848 1.00 0.00 N ATOM 633 CA LYS A 41 -2.852 -5.607 4.466 1.00 0.00 C ATOM 634 C LYS A 41 -1.751 -4.604 4.817 1.00 0.00 C ATOM 635 O LYS A 41 -1.973 -3.411 4.837 1.00 0.00 O ATOM 636 CB LYS A 41 -2.370 -6.587 3.397 1.00 0.00 C ATOM 637 CG LYS A 41 -3.534 -7.476 2.962 1.00 0.00 C ATOM 638 CD LYS A 41 -3.132 -8.275 1.720 1.00 0.00 C ATOM 639 CE LYS A 41 -3.842 -9.629 1.735 1.00 0.00 C ATOM 640 NZ LYS A 41 -3.299 -10.336 2.928 1.00 0.00 N ATOM 0 H LYS A 41 -3.809 -4.433 2.961 1.00 0.00 H new ATOM 0 HA LYS A 41 -3.123 -6.119 5.389 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -1.974 -6.042 2.540 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.557 -7.199 3.789 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -3.809 -8.154 3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -4.411 -6.865 2.746 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.397 -7.723 0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.052 -8.419 1.700 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -4.923 -9.507 1.807 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -3.644 -10.189 0.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.211 -11.351 2.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -2.363 -9.949 3.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -3.943 -10.203 3.734 1.00 0.00 H new ATOM 654 N ARG A 42 -0.564 -5.073 5.091 1.00 0.00 N ATOM 655 CA ARG A 42 0.540 -4.132 5.437 1.00 0.00 C ATOM 656 C ARG A 42 0.940 -3.309 4.209 1.00 0.00 C ATOM 657 O ARG A 42 1.535 -2.257 4.327 1.00 0.00 O ATOM 658 CB ARG A 42 1.700 -5.019 5.894 1.00 0.00 C ATOM 659 CG ARG A 42 1.184 -6.066 6.883 1.00 0.00 C ATOM 660 CD ARG A 42 2.330 -6.525 7.789 1.00 0.00 C ATOM 661 NE ARG A 42 2.229 -8.012 7.814 1.00 0.00 N ATOM 662 CZ ARG A 42 1.360 -8.595 8.593 1.00 0.00 C ATOM 663 NH1 ARG A 42 0.085 -8.486 8.342 1.00 0.00 N ATOM 664 NH2 ARG A 42 1.766 -9.291 9.618 1.00 0.00 N ATOM 0 H ARG A 42 -0.311 -6.061 5.090 1.00 0.00 H new ATOM 0 HA ARG A 42 0.246 -3.423 6.211 1.00 0.00 H new ATOM 0 HB2 ARG A 42 2.157 -5.509 5.035 1.00 0.00 H new ATOM 0 HB3 ARG A 42 2.474 -4.411 6.363 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.377 -5.647 7.484 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.770 -6.918 6.343 1.00 0.00 H new ATOM 0 HD2 ARG A 42 3.295 -6.201 7.399 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.234 -6.106 8.791 1.00 0.00 H new ATOM 0 HE ARG A 42 2.840 -8.574 7.221 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -0.232 -7.945 7.537 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.595 -8.941 8.950 1.00 0.00 H new ATOM 0 HH21 ARG A 42 2.764 -9.380 9.811 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.086 -9.747 10.227 1.00 0.00 H new ATOM 678 N ASN A 43 0.616 -3.771 3.032 1.00 0.00 N ATOM 679 CA ASN A 43 0.982 -3.001 1.806 1.00 0.00 C ATOM 680 C ASN A 43 -0.157 -2.050 1.419 1.00 0.00 C ATOM 681 O ASN A 43 -0.642 -2.060 0.305 1.00 0.00 O ATOM 682 CB ASN A 43 1.198 -4.056 0.721 1.00 0.00 C ATOM 683 CG ASN A 43 2.285 -3.578 -0.242 1.00 0.00 C ATOM 684 OD1 ASN A 43 2.017 -3.319 -1.399 1.00 0.00 O ATOM 685 ND2 ASN A 43 3.511 -3.451 0.190 1.00 0.00 N ATOM 0 H ASN A 43 0.116 -4.644 2.865 1.00 0.00 H new ATOM 0 HA ASN A 43 1.870 -2.387 1.954 1.00 0.00 H new ATOM 0 HB2 ASN A 43 1.488 -5.004 1.173 1.00 0.00 H new ATOM 0 HB3 ASN A 43 0.269 -4.232 0.179 1.00 0.00 H new ATOM 0 HD21 ASN A 43 4.245 -3.134 -0.444 1.00 0.00 H new ATOM 0 HD22 ASN A 43 3.735 -3.669 1.161 1.00 0.00 H new ATOM 692 N ASN A 44 -0.580 -1.226 2.338 1.00 0.00 N ATOM 693 CA ASN A 44 -1.681 -0.259 2.047 1.00 0.00 C ATOM 694 C ASN A 44 -1.575 0.922 3.017 1.00 0.00 C ATOM 695 O ASN A 44 -2.316 1.025 3.974 1.00 0.00 O ATOM 696 CB ASN A 44 -2.972 -1.051 2.284 1.00 0.00 C ATOM 697 CG ASN A 44 -4.184 -0.111 2.272 1.00 0.00 C ATOM 698 OD1 ASN A 44 -4.046 1.088 2.411 1.00 0.00 O ATOM 699 ND2 ASN A 44 -5.378 -0.613 2.106 1.00 0.00 N ATOM 0 H ASN A 44 -0.208 -1.180 3.287 1.00 0.00 H new ATOM 0 HA ASN A 44 -1.644 0.146 1.036 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -3.086 -1.812 1.512 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -2.917 -1.572 3.240 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -6.192 0.001 2.093 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -5.496 -1.619 1.989 1.00 0.00 H new ATOM 706 N PHE A 45 -0.643 1.803 2.783 1.00 0.00 N ATOM 707 CA PHE A 45 -0.463 2.969 3.698 1.00 0.00 C ATOM 708 C PHE A 45 -1.295 4.162 3.223 1.00 0.00 C ATOM 709 O PHE A 45 -1.505 4.357 2.046 1.00 0.00 O ATOM 710 CB PHE A 45 1.033 3.284 3.629 1.00 0.00 C ATOM 711 CG PHE A 45 1.821 1.995 3.727 1.00 0.00 C ATOM 712 CD1 PHE A 45 2.105 1.440 4.981 1.00 0.00 C ATOM 713 CD2 PHE A 45 2.256 1.348 2.562 1.00 0.00 C ATOM 714 CE1 PHE A 45 2.828 0.240 5.072 1.00 0.00 C ATOM 715 CE2 PHE A 45 2.975 0.148 2.651 1.00 0.00 C ATOM 716 CZ PHE A 45 3.261 -0.407 3.905 1.00 0.00 C ATOM 0 H PHE A 45 0.005 1.767 1.996 1.00 0.00 H new ATOM 0 HA PHE A 45 -0.792 2.754 4.715 1.00 0.00 H new ATOM 0 HB2 PHE A 45 1.266 3.796 2.695 1.00 0.00 H new ATOM 0 HB3 PHE A 45 1.312 3.957 4.440 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.767 1.936 5.879 1.00 0.00 H new ATOM 0 HD2 PHE A 45 2.037 1.775 1.594 1.00 0.00 H new ATOM 0 HE1 PHE A 45 3.051 -0.185 6.040 1.00 0.00 H new ATOM 0 HE2 PHE A 45 3.309 -0.349 1.752 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.814 -1.332 3.973 1.00 0.00 H new ATOM 726 N LYS A 46 -1.774 4.964 4.134 1.00 0.00 N ATOM 727 CA LYS A 46 -2.597 6.142 3.734 1.00 0.00 C ATOM 728 C LYS A 46 -1.697 7.274 3.230 1.00 0.00 C ATOM 729 O LYS A 46 -2.133 8.153 2.512 1.00 0.00 O ATOM 730 CB LYS A 46 -3.330 6.559 5.012 1.00 0.00 C ATOM 731 CG LYS A 46 -3.825 8.002 4.878 1.00 0.00 C ATOM 732 CD LYS A 46 -2.790 8.953 5.479 1.00 0.00 C ATOM 733 CE LYS A 46 -3.503 10.156 6.101 1.00 0.00 C ATOM 734 NZ LYS A 46 -3.259 10.035 7.564 1.00 0.00 N ATOM 0 H LYS A 46 -1.631 4.855 5.138 1.00 0.00 H new ATOM 0 HA LYS A 46 -3.289 5.910 2.924 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.172 5.891 5.194 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.663 6.472 5.870 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -3.992 8.245 3.829 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -4.781 8.119 5.388 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.201 8.435 6.236 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.096 9.287 4.708 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.107 11.094 5.711 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.570 10.142 5.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -3.718 10.826 8.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -3.652 9.136 7.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -2.236 10.058 7.748 1.00 0.00 H new ATOM 748 N SER A 47 -0.446 7.263 3.598 1.00 0.00 N ATOM 749 CA SER A 47 0.472 8.344 3.136 1.00 0.00 C ATOM 750 C SER A 47 1.805 7.755 2.681 1.00 0.00 C ATOM 751 O SER A 47 2.197 6.681 3.094 1.00 0.00 O ATOM 752 CB SER A 47 0.685 9.238 4.355 1.00 0.00 C ATOM 753 OG SER A 47 1.388 8.508 5.354 1.00 0.00 O ATOM 0 H SER A 47 -0.020 6.555 4.196 1.00 0.00 H new ATOM 0 HA SER A 47 0.057 8.892 2.290 1.00 0.00 H new ATOM 0 HB2 SER A 47 1.248 10.128 4.074 1.00 0.00 H new ATOM 0 HB3 SER A 47 -0.275 9.578 4.744 1.00 0.00 H new ATOM 0 HG SER A 47 1.529 9.079 6.138 1.00 0.00 H new ATOM 759 N ALA A 48 2.510 8.459 1.843 1.00 0.00 N ATOM 760 CA ALA A 48 3.826 7.948 1.370 1.00 0.00 C ATOM 761 C ALA A 48 4.791 7.850 2.552 1.00 0.00 C ATOM 762 O ALA A 48 5.721 7.069 2.545 1.00 0.00 O ATOM 763 CB ALA A 48 4.322 8.981 0.362 1.00 0.00 C ATOM 0 H ALA A 48 2.233 9.365 1.465 1.00 0.00 H new ATOM 0 HA ALA A 48 3.751 6.956 0.924 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.290 8.671 -0.030 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.608 9.062 -0.457 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.423 9.949 0.853 1.00 0.00 H new ATOM 769 N GLU A 49 4.571 8.637 3.569 1.00 0.00 N ATOM 770 CA GLU A 49 5.471 8.585 4.753 1.00 0.00 C ATOM 771 C GLU A 49 5.190 7.314 5.555 1.00 0.00 C ATOM 772 O GLU A 49 6.050 6.797 6.235 1.00 0.00 O ATOM 773 CB GLU A 49 5.131 9.830 5.575 1.00 0.00 C ATOM 774 CG GLU A 49 6.425 10.524 6.006 1.00 0.00 C ATOM 775 CD GLU A 49 7.000 11.314 4.828 1.00 0.00 C ATOM 776 OE1 GLU A 49 6.227 11.958 4.138 1.00 0.00 O ATOM 777 OE2 GLU A 49 8.204 11.261 4.635 1.00 0.00 O ATOM 0 H GLU A 49 3.809 9.312 3.630 1.00 0.00 H new ATOM 0 HA GLU A 49 6.525 8.567 4.476 1.00 0.00 H new ATOM 0 HB2 GLU A 49 4.518 10.512 4.986 1.00 0.00 H new ATOM 0 HB3 GLU A 49 4.545 9.552 6.451 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.229 11.192 6.844 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.149 9.785 6.350 1.00 0.00 H new ATOM 784 N ASP A 50 3.994 6.797 5.463 1.00 0.00 N ATOM 785 CA ASP A 50 3.663 5.548 6.208 1.00 0.00 C ATOM 786 C ASP A 50 4.261 4.349 5.473 1.00 0.00 C ATOM 787 O ASP A 50 4.656 3.370 6.072 1.00 0.00 O ATOM 788 CB ASP A 50 2.135 5.475 6.217 1.00 0.00 C ATOM 789 CG ASP A 50 1.692 4.114 6.760 1.00 0.00 C ATOM 790 OD1 ASP A 50 2.534 3.409 7.295 1.00 0.00 O ATOM 791 OD2 ASP A 50 0.521 3.799 6.632 1.00 0.00 O ATOM 0 H ASP A 50 3.233 7.185 4.905 1.00 0.00 H new ATOM 0 HA ASP A 50 4.064 5.543 7.222 1.00 0.00 H new ATOM 0 HB2 ASP A 50 1.726 6.275 6.834 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.747 5.620 5.209 1.00 0.00 H new ATOM 796 N CYS A 51 4.344 4.435 4.173 1.00 0.00 N ATOM 797 CA CYS A 51 4.934 3.317 3.382 1.00 0.00 C ATOM 798 C CYS A 51 6.456 3.440 3.397 1.00 0.00 C ATOM 799 O CYS A 51 7.168 2.489 3.650 1.00 0.00 O ATOM 800 CB CYS A 51 4.405 3.518 1.961 1.00 0.00 C ATOM 801 SG CYS A 51 5.309 2.437 0.827 1.00 0.00 S ATOM 0 H CYS A 51 4.028 5.234 3.623 1.00 0.00 H new ATOM 0 HA CYS A 51 4.674 2.336 3.779 1.00 0.00 H new ATOM 0 HB2 CYS A 51 3.339 3.294 1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 51 4.523 4.559 1.661 1.00 0.00 H new ATOM 806 N MET A 52 6.959 4.616 3.132 1.00 0.00 N ATOM 807 CA MET A 52 8.436 4.814 3.132 1.00 0.00 C ATOM 808 C MET A 52 8.990 4.619 4.545 1.00 0.00 C ATOM 809 O MET A 52 9.992 3.966 4.744 1.00 0.00 O ATOM 810 CB MET A 52 8.644 6.254 2.666 1.00 0.00 C ATOM 811 CG MET A 52 10.141 6.547 2.590 1.00 0.00 C ATOM 812 SD MET A 52 10.475 7.592 1.153 1.00 0.00 S ATOM 813 CE MET A 52 10.071 6.361 -0.112 1.00 0.00 C ATOM 0 H MET A 52 6.410 5.448 2.916 1.00 0.00 H new ATOM 0 HA MET A 52 8.950 4.102 2.487 1.00 0.00 H new ATOM 0 HB2 MET A 52 8.182 6.403 1.690 1.00 0.00 H new ATOM 0 HB3 MET A 52 8.161 6.945 3.356 1.00 0.00 H new ATOM 0 HG2 MET A 52 10.472 7.046 3.501 1.00 0.00 H new ATOM 0 HG3 MET A 52 10.702 5.615 2.515 1.00 0.00 H new ATOM 0 HE1 MET A 52 10.775 6.445 -0.940 1.00 0.00 H new ATOM 0 HE2 MET A 52 10.135 5.362 0.319 1.00 0.00 H new ATOM 0 HE3 MET A 52 9.059 6.534 -0.478 1.00 0.00 H new ATOM 823 N ARG A 53 8.343 5.174 5.530 1.00 0.00 N ATOM 824 CA ARG A 53 8.834 5.008 6.927 1.00 0.00 C ATOM 825 C ARG A 53 8.901 3.520 7.276 1.00 0.00 C ATOM 826 O ARG A 53 9.661 3.101 8.126 1.00 0.00 O ATOM 827 CB ARG A 53 7.793 5.715 7.793 1.00 0.00 C ATOM 828 CG ARG A 53 8.062 5.418 9.268 1.00 0.00 C ATOM 829 CD ARG A 53 8.127 6.733 10.046 1.00 0.00 C ATOM 830 NE ARG A 53 6.770 6.891 10.639 1.00 0.00 N ATOM 831 CZ ARG A 53 6.631 7.395 11.835 1.00 0.00 C ATOM 832 NH1 ARG A 53 7.462 7.064 12.785 1.00 0.00 N ATOM 833 NH2 ARG A 53 5.659 8.230 12.081 1.00 0.00 N ATOM 0 H ARG A 53 7.497 5.735 5.430 1.00 0.00 H new ATOM 0 HA ARG A 53 9.833 5.419 7.074 1.00 0.00 H new ATOM 0 HB2 ARG A 53 7.828 6.790 7.616 1.00 0.00 H new ATOM 0 HB3 ARG A 53 6.792 5.380 7.521 1.00 0.00 H new ATOM 0 HG2 ARG A 53 7.274 4.782 9.672 1.00 0.00 H new ATOM 0 HG3 ARG A 53 8.999 4.872 9.376 1.00 0.00 H new ATOM 0 HD2 ARG A 53 8.895 6.698 10.819 1.00 0.00 H new ATOM 0 HD3 ARG A 53 8.372 7.569 9.391 1.00 0.00 H new ATOM 0 HE ARG A 53 5.947 6.605 10.109 1.00 0.00 H new ATOM 0 HH11 ARG A 53 8.221 6.411 12.593 1.00 0.00 H new ATOM 0 HH12 ARG A 53 7.352 7.459 13.719 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.009 8.488 11.339 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.550 8.624 13.015 1.00 0.00 H new ATOM 847 N THR A 54 8.108 2.720 6.618 1.00 0.00 N ATOM 848 CA THR A 54 8.120 1.258 6.900 1.00 0.00 C ATOM 849 C THR A 54 9.138 0.565 5.994 1.00 0.00 C ATOM 850 O THR A 54 9.875 -0.302 6.417 1.00 0.00 O ATOM 851 CB THR A 54 6.700 0.782 6.584 1.00 0.00 C ATOM 852 OG1 THR A 54 5.831 1.145 7.648 1.00 0.00 O ATOM 853 CG2 THR A 54 6.691 -0.737 6.410 1.00 0.00 C ATOM 0 H THR A 54 7.451 3.017 5.896 1.00 0.00 H new ATOM 0 HA THR A 54 8.401 1.032 7.929 1.00 0.00 H new ATOM 0 HB THR A 54 6.360 1.251 5.661 1.00 0.00 H new ATOM 0 HG1 THR A 54 5.287 1.914 7.378 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.678 -1.071 6.185 1.00 0.00 H new ATOM 0 HG22 THR A 54 7.355 -1.013 5.591 1.00 0.00 H new ATOM 0 HG23 THR A 54 7.034 -1.211 7.330 1.00 0.00 H new ATOM 861 N CYS A 55 9.181 0.939 4.746 1.00 0.00 N ATOM 862 CA CYS A 55 10.149 0.295 3.814 1.00 0.00 C ATOM 863 C CYS A 55 10.990 1.348 3.091 1.00 0.00 C ATOM 864 O CYS A 55 11.211 1.268 1.899 1.00 0.00 O ATOM 865 CB CYS A 55 9.281 -0.464 2.823 1.00 0.00 C ATOM 866 SG CYS A 55 10.015 -2.080 2.508 1.00 0.00 S ATOM 0 H CYS A 55 8.590 1.660 4.332 1.00 0.00 H new ATOM 0 HA CYS A 55 10.851 -0.355 4.336 1.00 0.00 H new ATOM 0 HB2 CYS A 55 8.272 -0.581 3.220 1.00 0.00 H new ATOM 0 HB3 CYS A 55 9.195 0.097 1.893 1.00 0.00 H new ATOM 871 N GLY A 56 11.463 2.332 3.800 1.00 0.00 N ATOM 872 CA GLY A 56 12.291 3.387 3.151 1.00 0.00 C ATOM 873 C GLY A 56 13.756 3.187 3.535 1.00 0.00 C ATOM 874 O GLY A 56 14.287 2.099 3.445 1.00 0.00 O ATOM 0 H GLY A 56 11.313 2.453 4.802 1.00 0.00 H new ATOM 0 HA2 GLY A 56 12.177 3.340 2.068 1.00 0.00 H new ATOM 0 HA3 GLY A 56 11.953 4.375 3.464 1.00 0.00 H new ATOM 878 N GLY A 57 14.412 4.227 3.966 1.00 0.00 N ATOM 879 CA GLY A 57 15.843 4.093 4.356 1.00 0.00 C ATOM 880 C GLY A 57 16.684 3.788 3.115 1.00 0.00 C ATOM 881 O GLY A 57 17.651 3.054 3.174 1.00 0.00 O ATOM 0 H GLY A 57 14.020 5.163 4.065 1.00 0.00 H new ATOM 0 HA2 GLY A 57 16.190 5.013 4.827 1.00 0.00 H new ATOM 0 HA3 GLY A 57 15.958 3.296 5.091 1.00 0.00 H new ATOM 885 N ALA A 58 16.326 4.347 1.989 1.00 0.00 N ATOM 886 CA ALA A 58 17.110 4.087 0.746 1.00 0.00 C ATOM 887 C ALA A 58 18.008 5.285 0.424 1.00 0.00 C ATOM 888 O ALA A 58 18.148 6.142 1.280 1.00 0.00 O ATOM 889 CB ALA A 58 16.064 3.891 -0.353 1.00 0.00 C ATOM 890 OXT ALA A 58 18.539 5.323 -0.675 1.00 0.00 O ATOM 0 H ALA A 58 15.527 4.971 1.876 1.00 0.00 H new ATOM 0 HA ALA A 58 17.762 3.219 0.846 1.00 0.00 H new ATOM 0 HB1 ALA A 58 16.565 3.695 -1.301 1.00 0.00 H new ATOM 0 HB2 ALA A 58 15.423 3.046 -0.099 1.00 0.00 H new ATOM 0 HB3 ALA A 58 15.457 4.792 -0.443 1.00 0.00 H new TER 896 ALA A 58