USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 252 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 47 CYS SG : rot 0:sc= -0.285 USER MOD Set 1.2: A 50 CYS SG : rot -62:sc= 0.471 USER MOD Set 1.3: A 55 HIS : no HD1:sc= -0.059 K(o=0.37,f=-1.8!) USER MOD Set 1.4: A 60 CYS SG : rot 140:sc= 0.248 USER MOD Set 2.1: A 31 GLN : amide:sc= -0.935 X(o=-1.7,f=-1.6!) USER MOD Set 2.2: A 37 LYS NZ :NH3+ -179:sc= -0.786 (180deg=0) USER MOD Set 3.1: A 21 CYS SG : rot 40:sc= 0.0201 USER MOD Set 3.2: A 24 CYS SG : rot -55:sc= -1 USER MOD Set 3.3: A 29 HIS :FLIP no HE2:sc= -1.43 F(o=-4.2,f=-2.9) USER MOD Set 3.4: A 34 CYS SG : rot 105:sc= -0.463 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -160:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.183 K(o=-0.18,f=-2.1!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 ASN : amide:sc= -0.174 X(o=-0.17,f=-0.015) USER MOD Single : A 53 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.0115 X(o=-0.012,f=0) USER MOD Single : A 58 LYS NZ :NH3+ -135:sc= 0.481 (180deg=-0.33) USER MOD Single : A 59 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 32 N ALA A 17 6.008 0.377 -2.331 1.00 75.33 N ATOM 33 CA ALA A 17 6.560 0.791 -3.615 1.00 54.43 C ATOM 34 C ALA A 17 7.688 1.800 -3.429 1.00 63.00 C ATOM 35 O ALA A 17 8.098 2.469 -4.377 1.00 40.14 O ATOM 36 CB ALA A 17 5.466 1.376 -4.496 1.00 51.43 C ATOM 0 HA ALA A 17 6.974 -0.090 -4.105 1.00 54.43 H new ATOM 0 HB1 ALA A 17 5.893 1.681 -5.452 1.00 51.43 H new ATOM 0 HB2 ALA A 17 4.695 0.624 -4.666 1.00 51.43 H new ATOM 0 HB3 ALA A 17 5.026 2.242 -4.002 1.00 51.43 H new ATOM 42 N ARG A 18 8.184 1.905 -2.200 1.00 1.52 N ATOM 43 CA ARG A 18 9.264 2.834 -1.890 1.00 61.24 C ATOM 44 C ARG A 18 10.435 2.648 -2.849 1.00 62.13 C ATOM 45 O ARG A 18 10.922 1.534 -3.041 1.00 0.33 O ATOM 46 CB ARG A 18 9.735 2.638 -0.448 1.00 64.14 C ATOM 47 CG ARG A 18 9.682 3.906 0.389 1.00 73.43 C ATOM 48 CD ARG A 18 10.975 4.697 0.286 1.00 43.44 C ATOM 49 NE ARG A 18 10.792 6.097 0.658 1.00 43.23 N ATOM 50 CZ ARG A 18 10.114 6.970 -0.079 1.00 51.44 C ATOM 51 NH1 ARG A 18 9.558 6.588 -1.221 1.00 63.30 N ATOM 52 NH2 ARG A 18 9.992 8.227 0.326 1.00 20.41 N ATOM 0 H ARG A 18 7.855 1.359 -1.404 1.00 1.52 H new ATOM 0 HA ARG A 18 8.881 3.848 -2.006 1.00 61.24 H new ATOM 0 HB2 ARG A 18 9.118 1.874 0.026 1.00 64.14 H new ATOM 0 HB3 ARG A 18 10.758 2.261 -0.457 1.00 64.14 H new ATOM 0 HG2 ARG A 18 8.848 4.526 0.060 1.00 73.43 H new ATOM 0 HG3 ARG A 18 9.495 3.647 1.431 1.00 73.43 H new ATOM 0 HD2 ARG A 18 11.728 4.246 0.932 1.00 43.44 H new ATOM 0 HD3 ARG A 18 11.355 4.640 -0.734 1.00 43.44 H new ATOM 0 HE ARG A 18 11.207 6.422 1.531 1.00 43.23 H new ATOM 0 HH11 ARG A 18 9.650 5.622 -1.535 1.00 63.30 H new ATOM 0 HH12 ARG A 18 9.038 7.260 -1.785 1.00 63.30 H new ATOM 0 HH21 ARG A 18 10.419 8.524 1.204 1.00 20.41 H new ATOM 0 HH22 ARG A 18 9.471 8.897 -0.240 1.00 20.41 H new ATOM 66 N GLY A 19 10.883 3.746 -3.450 1.00 51.14 N ATOM 67 CA GLY A 19 11.993 3.682 -4.383 1.00 20.11 C ATOM 68 C GLY A 19 11.548 3.826 -5.825 1.00 74.15 C ATOM 69 O GLY A 19 12.307 4.295 -6.673 1.00 44.24 O ATOM 0 H GLY A 19 10.497 4.679 -3.307 1.00 51.14 H new ATOM 0 HA2 GLY A 19 12.708 4.470 -4.146 1.00 20.11 H new ATOM 0 HA3 GLY A 19 12.513 2.732 -4.260 1.00 20.11 H new ATOM 73 N LEU A 20 10.314 3.420 -6.104 1.00 41.32 N ATOM 74 CA LEU A 20 9.769 3.505 -7.455 1.00 52.01 C ATOM 75 C LEU A 20 8.815 4.688 -7.584 1.00 53.03 C ATOM 76 O LEU A 20 7.861 4.779 -6.812 1.00 34.22 O ATOM 77 CB LEU A 20 9.042 2.207 -7.815 1.00 32.55 C ATOM 78 CG LEU A 20 9.848 1.187 -8.618 1.00 5.23 C ATOM 79 CD1 LEU A 20 9.680 -0.207 -8.032 1.00 4.32 C ATOM 80 CD2 LEU A 20 9.428 1.207 -10.081 1.00 20.30 C ATOM 0 H LEU A 20 9.673 3.029 -5.414 1.00 41.32 H new ATOM 0 HA LEU A 20 10.598 3.654 -8.146 1.00 52.01 H new ATOM 0 HB2 LEU A 20 8.710 1.732 -6.892 1.00 32.55 H new ATOM 0 HB3 LEU A 20 8.147 2.461 -8.383 1.00 32.55 H new ATOM 0 HG LEU A 20 10.902 1.459 -8.560 1.00 5.23 H new ATOM 0 HD11 LEU A 20 10.261 -0.920 -8.617 1.00 4.32 H new ATOM 0 HD12 LEU A 20 10.031 -0.213 -7.000 1.00 4.32 H new ATOM 0 HD13 LEU A 20 8.627 -0.488 -8.059 1.00 4.32 H new ATOM 0 HD21 LEU A 20 10.013 0.474 -10.637 1.00 20.30 H new ATOM 0 HD22 LEU A 20 8.369 0.961 -10.159 1.00 20.30 H new ATOM 0 HD23 LEU A 20 9.601 2.200 -10.496 1.00 20.30 H new ATOM 92 N CYS A 21 9.088 5.557 -8.545 1.00 15.45 N ATOM 93 CA CYS A 21 8.247 6.722 -8.762 1.00 3.23 C ATOM 94 C CYS A 21 6.939 6.257 -9.406 1.00 74.15 C ATOM 95 O CYS A 21 6.886 5.263 -10.131 1.00 11.32 O ATOM 96 CB CYS A 21 8.955 7.781 -9.610 1.00 64.12 C ATOM 97 SG CYS A 21 7.964 9.319 -9.645 1.00 4.32 S ATOM 0 H CYS A 21 9.880 5.478 -9.183 1.00 15.45 H new ATOM 0 HA CYS A 21 8.031 7.200 -7.807 1.00 3.23 H new ATOM 0 HB2 CYS A 21 9.944 7.985 -9.200 1.00 64.12 H new ATOM 0 HB3 CYS A 21 9.101 7.409 -10.624 1.00 64.12 H new ATOM 0 HG CYS A 21 7.460 9.537 -8.467 1.00 4.32 H new ATOM 102 N TYR A 22 5.877 7.004 -9.123 1.00 43.35 N ATOM 103 CA TYR A 22 4.557 6.690 -9.658 1.00 44.33 C ATOM 104 C TYR A 22 4.071 7.795 -10.590 1.00 44.51 C ATOM 105 O TYR A 22 3.238 7.563 -11.467 1.00 72.32 O ATOM 106 CB TYR A 22 3.557 6.490 -8.519 1.00 42.22 C ATOM 107 CG TYR A 22 2.129 6.801 -8.906 1.00 30.34 C ATOM 108 CD1 TYR A 22 1.456 6.023 -9.841 1.00 44.10 C ATOM 109 CD2 TYR A 22 1.453 7.875 -8.339 1.00 73.20 C ATOM 110 CE1 TYR A 22 0.152 6.304 -10.198 1.00 50.54 C ATOM 111 CE2 TYR A 22 0.147 8.162 -8.689 1.00 53.54 C ATOM 112 CZ TYR A 22 -0.498 7.374 -9.620 1.00 30.12 C ATOM 113 OH TYR A 22 -1.798 7.658 -9.973 1.00 64.12 O ATOM 0 H TYR A 22 5.905 7.831 -8.526 1.00 43.35 H new ATOM 0 HA TYR A 22 4.634 5.765 -10.230 1.00 44.33 H new ATOM 0 HB2 TYR A 22 3.614 5.458 -8.173 1.00 42.22 H new ATOM 0 HB3 TYR A 22 3.843 7.124 -7.680 1.00 42.22 H new ATOM 0 HD1 TYR A 22 1.962 5.184 -10.296 1.00 44.10 H new ATOM 0 HD2 TYR A 22 1.957 8.496 -7.613 1.00 73.20 H new ATOM 0 HE1 TYR A 22 -0.356 5.689 -10.926 1.00 50.54 H new ATOM 0 HE2 TYR A 22 -0.366 8.998 -8.236 1.00 53.54 H new ATOM 0 HH TYR A 22 -2.109 8.442 -9.474 1.00 64.12 H new ATOM 123 N THR A 23 4.598 9.000 -10.395 1.00 51.33 N ATOM 124 CA THR A 23 4.218 10.142 -11.216 1.00 2.43 C ATOM 125 C THR A 23 4.650 9.946 -12.665 1.00 10.51 C ATOM 126 O THR A 23 3.869 10.237 -13.570 1.00 41.55 O ATOM 127 CB THR A 23 4.836 11.448 -10.682 1.00 22.12 C ATOM 128 OG1 THR A 23 4.376 11.698 -9.349 1.00 12.42 O ATOM 129 CG2 THR A 23 4.474 12.624 -11.577 1.00 51.34 C ATOM 0 H THR A 23 5.289 9.210 -9.675 1.00 51.33 H new ATOM 0 HA THR A 23 3.132 10.216 -11.170 1.00 2.43 H new ATOM 0 HB THR A 23 5.920 11.336 -10.677 1.00 22.12 H new ATOM 0 HG1 THR A 23 4.500 12.646 -9.133 1.00 12.42 H new ATOM 0 HG21 THR A 23 4.922 13.535 -11.180 1.00 51.34 H new ATOM 0 HG22 THR A 23 4.850 12.444 -12.584 1.00 51.34 H new ATOM 0 HG23 THR A 23 3.390 12.737 -11.609 1.00 51.34 H new ATOM 137 N CYS A 24 5.868 9.460 -12.853 1.00 44.02 N ATOM 138 CA CYS A 24 6.385 9.231 -14.192 1.00 64.33 C ATOM 139 C CYS A 24 6.543 7.723 -14.393 1.00 13.10 C ATOM 140 O CYS A 24 6.288 7.179 -15.467 1.00 41.30 O ATOM 141 CB CYS A 24 7.700 9.979 -14.426 1.00 72.45 C ATOM 142 SG CYS A 24 9.010 9.295 -13.346 1.00 63.42 S ATOM 0 H CYS A 24 6.512 9.218 -12.100 1.00 44.02 H new ATOM 0 HA CYS A 24 5.684 9.624 -14.928 1.00 64.33 H new ATOM 0 HB2 CYS A 24 7.997 9.892 -15.471 1.00 72.45 H new ATOM 0 HB3 CYS A 24 7.565 11.041 -14.220 1.00 72.45 H new ATOM 0 HG CYS A 24 8.612 9.325 -12.109 1.00 63.42 H new ATOM 147 N GLY A 25 6.972 7.055 -13.328 1.00 75.33 N ATOM 148 CA GLY A 25 7.165 5.617 -13.381 1.00 22.43 C ATOM 149 C GLY A 25 8.625 5.233 -13.513 1.00 14.03 C ATOM 150 O GLY A 25 8.958 4.251 -14.177 1.00 60.42 O ATOM 0 H GLY A 25 7.190 7.483 -12.428 1.00 75.33 H new ATOM 0 HA2 GLY A 25 6.754 5.165 -12.479 1.00 22.43 H new ATOM 0 HA3 GLY A 25 6.608 5.209 -14.224 1.00 22.43 H new ATOM 154 N SER A 26 9.499 6.009 -12.880 1.00 21.25 N ATOM 155 CA SER A 26 10.933 5.748 -12.934 1.00 10.21 C ATOM 156 C SER A 26 11.401 5.027 -11.675 1.00 63.42 C ATOM 157 O SER A 26 11.279 5.532 -10.558 1.00 75.30 O ATOM 158 CB SER A 26 11.705 7.057 -13.104 1.00 1.14 C ATOM 159 OG SER A 26 13.014 6.818 -13.592 1.00 61.14 O ATOM 0 H SER A 26 9.239 6.824 -12.324 1.00 21.25 H new ATOM 0 HA SER A 26 11.129 5.106 -13.793 1.00 10.21 H new ATOM 0 HB2 SER A 26 11.171 7.711 -13.793 1.00 1.14 H new ATOM 0 HB3 SER A 26 11.759 7.577 -12.148 1.00 1.14 H new ATOM 0 HG SER A 26 13.486 7.671 -13.694 1.00 61.14 H new ATOM 165 N PRO A 27 11.953 3.818 -11.855 1.00 4.44 N ATOM 166 CA PRO A 27 12.453 3.001 -10.745 1.00 34.53 C ATOM 167 C PRO A 27 13.710 3.589 -10.113 1.00 2.22 C ATOM 168 O PRO A 27 14.824 3.315 -10.557 1.00 3.02 O ATOM 169 CB PRO A 27 12.764 1.657 -11.407 1.00 44.22 C ATOM 170 CG PRO A 27 13.024 1.989 -12.835 1.00 53.24 C ATOM 171 CD PRO A 27 12.132 3.156 -13.158 1.00 15.50 C ATOM 0 HA PRO A 27 11.732 2.933 -9.931 1.00 34.53 H new ATOM 0 HB2 PRO A 27 13.630 1.180 -10.947 1.00 44.22 H new ATOM 0 HB3 PRO A 27 11.929 0.964 -11.308 1.00 44.22 H new ATOM 0 HG2 PRO A 27 14.072 2.244 -12.992 1.00 53.24 H new ATOM 0 HG3 PRO A 27 12.803 1.139 -13.480 1.00 53.24 H new ATOM 0 HD2 PRO A 27 12.591 3.823 -13.888 1.00 15.50 H new ATOM 0 HD3 PRO A 27 11.180 2.830 -13.578 1.00 15.50 H new ATOM 179 N GLY A 28 13.523 4.397 -9.074 1.00 35.02 N ATOM 180 CA GLY A 28 14.651 5.010 -8.399 1.00 41.44 C ATOM 181 C GLY A 28 14.233 6.142 -7.481 1.00 10.32 C ATOM 182 O GLY A 28 14.359 6.040 -6.261 1.00 24.14 O ATOM 0 H GLY A 28 12.610 4.638 -8.688 1.00 35.02 H new ATOM 0 HA2 GLY A 28 15.179 4.253 -7.819 1.00 41.44 H new ATOM 0 HA3 GLY A 28 15.353 5.389 -9.142 1.00 41.44 H new ATOM 186 N HIS A 29 13.736 7.225 -8.070 1.00 42.40 N ATOM 187 CA HIS A 29 13.299 8.383 -7.298 1.00 32.21 C ATOM 188 C HIS A 29 11.809 8.294 -6.982 1.00 13.25 C ATOM 189 O HIS A 29 11.167 7.278 -7.249 1.00 74.00 O ATOM 190 CB HIS A 29 13.594 9.673 -8.062 1.00 64.31 C ATOM 191 CG HIS A 29 12.747 9.854 -9.283 1.00 50.31 C ATOM 192 ND1 HIS A 29 11.429 10.131 -9.414 1.00 33.20 N flip ATOM 193 CD2 HIS A 29 13.245 9.749 -10.566 1.00 11.33 C flip ATOM 194 CE1 HIS A 29 11.157 10.190 -10.759 1.00 70.11 C flip ATOM 195 NE2 HIS A 29 12.269 9.956 -11.432 1.00 20.21 N flip ATOM 0 H HIS A 29 13.626 7.325 -9.079 1.00 42.40 H new ATOM 0 HA HIS A 29 13.852 8.392 -6.359 1.00 32.21 H new ATOM 0 HB2 HIS A 29 13.443 10.522 -7.396 1.00 64.31 H new ATOM 0 HB3 HIS A 29 14.644 9.680 -8.354 1.00 64.31 H new ATOM 0 HD1 HIS A 29 10.762 10.270 -8.655 1.00 33.20 H new ATOM 0 HD2 HIS A 29 14.272 9.532 -10.822 1.00 11.33 H new ATOM 0 HE1 HIS A 29 10.191 10.395 -11.195 1.00 70.11 H new ATOM 203 N TYR A 30 11.265 9.363 -6.413 1.00 21.41 N ATOM 204 CA TYR A 30 9.851 9.405 -6.058 1.00 72.14 C ATOM 205 C TYR A 30 9.217 10.721 -6.497 1.00 2.42 C ATOM 206 O TYR A 30 9.893 11.599 -7.033 1.00 41.43 O ATOM 207 CB TYR A 30 9.677 9.221 -4.550 1.00 71.50 C ATOM 208 CG TYR A 30 8.776 8.065 -4.180 1.00 30.04 C ATOM 209 CD1 TYR A 30 9.155 6.753 -4.439 1.00 70.21 C ATOM 210 CD2 TYR A 30 7.545 8.284 -3.574 1.00 54.42 C ATOM 211 CE1 TYR A 30 8.335 5.693 -4.103 1.00 15.55 C ATOM 212 CE2 TYR A 30 6.719 7.230 -3.235 1.00 73.15 C ATOM 213 CZ TYR A 30 7.118 5.936 -3.501 1.00 5.45 C ATOM 214 OH TYR A 30 6.297 4.884 -3.167 1.00 64.32 O ATOM 0 H TYR A 30 11.782 10.213 -6.187 1.00 21.41 H new ATOM 0 HA TYR A 30 9.348 8.590 -6.578 1.00 72.14 H new ATOM 0 HB2 TYR A 30 10.656 9.067 -4.096 1.00 71.50 H new ATOM 0 HB3 TYR A 30 9.269 10.138 -4.125 1.00 71.50 H new ATOM 0 HD1 TYR A 30 10.107 6.559 -4.911 1.00 70.21 H new ATOM 0 HD2 TYR A 30 7.229 9.295 -3.365 1.00 54.42 H new ATOM 0 HE1 TYR A 30 8.645 4.680 -4.311 1.00 15.55 H new ATOM 0 HE2 TYR A 30 5.765 7.418 -2.764 1.00 73.15 H new ATOM 0 HH TYR A 30 5.479 5.227 -2.750 1.00 64.32 H new ATOM 224 N GLN A 31 7.915 10.850 -6.266 1.00 51.21 N ATOM 225 CA GLN A 31 7.189 12.059 -6.639 1.00 54.12 C ATOM 226 C GLN A 31 7.905 13.304 -6.124 1.00 75.04 C ATOM 227 O GLN A 31 8.028 14.299 -6.837 1.00 3.40 O ATOM 228 CB GLN A 31 5.763 12.012 -6.088 1.00 14.33 C ATOM 229 CG GLN A 31 4.968 13.280 -6.351 1.00 4.03 C ATOM 230 CD GLN A 31 3.470 13.061 -6.259 1.00 43.03 C ATOM 231 OE1 GLN A 31 3.005 11.930 -6.117 1.00 12.22 O ATOM 232 NE2 GLN A 31 2.707 14.144 -6.341 1.00 61.30 N ATOM 0 H GLN A 31 7.341 10.133 -5.823 1.00 51.21 H new ATOM 0 HA GLN A 31 7.149 12.109 -7.727 1.00 54.12 H new ATOM 0 HB2 GLN A 31 5.239 11.166 -6.532 1.00 14.33 H new ATOM 0 HB3 GLN A 31 5.803 11.834 -5.013 1.00 14.33 H new ATOM 0 HG2 GLN A 31 5.264 14.045 -5.633 1.00 4.03 H new ATOM 0 HG3 GLN A 31 5.215 13.660 -7.342 1.00 4.03 H new ATOM 0 HE21 GLN A 31 3.136 15.062 -6.459 1.00 61.30 H new ATOM 0 HE22 GLN A 31 1.692 14.058 -6.286 1.00 61.30 H new ATOM 241 N ALA A 32 8.373 13.240 -4.883 1.00 72.44 N ATOM 242 CA ALA A 32 9.078 14.361 -4.273 1.00 34.23 C ATOM 243 C ALA A 32 10.293 14.763 -5.104 1.00 74.35 C ATOM 244 O ALA A 32 10.694 15.925 -5.109 1.00 5.40 O ATOM 245 CB ALA A 32 9.498 14.012 -2.853 1.00 52.24 C ATOM 0 H ALA A 32 8.277 12.423 -4.279 1.00 72.44 H new ATOM 0 HA ALA A 32 8.397 15.211 -4.239 1.00 34.23 H new ATOM 0 HB1 ALA A 32 10.023 14.858 -2.410 1.00 52.24 H new ATOM 0 HB2 ALA A 32 8.614 13.782 -2.258 1.00 52.24 H new ATOM 0 HB3 ALA A 32 10.158 13.145 -2.872 1.00 52.24 H new ATOM 251 N GLN A 33 10.873 13.792 -5.802 1.00 22.33 N ATOM 252 CA GLN A 33 12.042 14.045 -6.634 1.00 42.21 C ATOM 253 C GLN A 33 11.753 13.720 -8.096 1.00 32.23 C ATOM 254 O GLN A 33 12.674 13.366 -8.828 1.00 43.40 O ATOM 255 CB GLN A 33 13.233 13.220 -6.142 1.00 4.52 C ATOM 256 CG GLN A 33 13.919 13.811 -4.921 1.00 54.13 C ATOM 257 CD GLN A 33 14.503 12.748 -4.010 1.00 30.45 C ATOM 258 OE1 GLN A 33 14.051 11.602 -4.003 1.00 0.45 O ATOM 259 NE2 GLN A 33 15.512 13.124 -3.232 1.00 15.42 N ATOM 0 H GLN A 33 10.552 12.824 -5.808 1.00 22.33 H new ATOM 0 HA GLN A 33 12.286 15.105 -6.559 1.00 42.21 H new ATOM 0 HB2 GLN A 33 12.893 12.212 -5.905 1.00 4.52 H new ATOM 0 HB3 GLN A 33 13.960 13.130 -6.949 1.00 4.52 H new ATOM 0 HG2 GLN A 33 14.713 14.483 -5.245 1.00 54.13 H new ATOM 0 HG3 GLN A 33 13.202 14.411 -4.361 1.00 54.13 H new ATOM 0 HE21 GLN A 33 15.855 14.084 -3.270 1.00 15.42 H new ATOM 0 HE22 GLN A 33 15.944 12.453 -2.597 1.00 15.42 H new ATOM 268 N CYS A 34 10.491 13.845 -8.483 1.00 10.20 N ATOM 269 CA CYS A 34 10.099 13.560 -9.853 1.00 33.33 C ATOM 270 C CYS A 34 10.355 14.812 -10.696 1.00 54.21 C ATOM 271 O CYS A 34 9.871 15.910 -10.423 1.00 25.53 O ATOM 272 CB CYS A 34 8.640 13.103 -9.940 1.00 61.15 C ATOM 273 SG CYS A 34 8.283 12.468 -11.618 1.00 41.31 S ATOM 0 H CYS A 34 9.729 14.139 -7.873 1.00 10.20 H new ATOM 0 HA CYS A 34 10.695 12.733 -10.240 1.00 33.33 H new ATOM 0 HB2 CYS A 34 8.449 12.326 -9.200 1.00 61.15 H new ATOM 0 HB3 CYS A 34 7.975 13.935 -9.708 1.00 61.15 H new ATOM 0 HG CYS A 34 8.219 11.170 -11.586 1.00 41.31 H new ATOM 278 N PRO A 35 11.149 14.625 -11.760 1.00 10.23 N ATOM 279 CA PRO A 35 11.505 15.708 -12.682 1.00 54.32 C ATOM 280 C PRO A 35 10.318 16.165 -13.524 1.00 72.03 C ATOM 281 O PRO A 35 10.373 17.205 -14.180 1.00 4.32 O ATOM 282 CB PRO A 35 12.579 15.078 -13.571 1.00 44.33 C ATOM 283 CG PRO A 35 12.303 13.615 -13.522 1.00 64.10 C ATOM 284 CD PRO A 35 11.760 13.342 -12.146 1.00 41.30 C ATOM 0 HA PRO A 35 11.840 16.600 -12.153 1.00 54.32 H new ATOM 0 HB2 PRO A 35 12.521 15.458 -14.591 1.00 44.33 H new ATOM 0 HB3 PRO A 35 13.580 15.304 -13.203 1.00 44.33 H new ATOM 0 HG2 PRO A 35 11.584 13.328 -14.289 1.00 64.10 H new ATOM 0 HG3 PRO A 35 13.211 13.040 -13.704 1.00 64.10 H new ATOM 0 HD2 PRO A 35 11.028 12.535 -12.156 1.00 41.30 H new ATOM 0 HD3 PRO A 35 12.549 13.048 -11.454 1.00 41.30 H new ATOM 292 N LYS A 36 9.246 15.382 -13.502 1.00 14.30 N ATOM 293 CA LYS A 36 8.045 15.707 -14.262 1.00 74.10 C ATOM 294 C LYS A 36 7.000 16.370 -13.371 1.00 20.44 C ATOM 295 O LYS A 36 5.907 16.711 -13.824 1.00 14.44 O ATOM 296 CB LYS A 36 7.460 14.443 -14.896 1.00 73.13 C ATOM 297 CG LYS A 36 6.924 14.659 -16.301 1.00 44.40 C ATOM 298 CD LYS A 36 7.674 13.815 -17.320 1.00 33.43 C ATOM 299 CE LYS A 36 7.620 14.438 -18.706 1.00 3.13 C ATOM 300 NZ LYS A 36 6.262 14.332 -19.310 1.00 44.33 N ATOM 0 H LYS A 36 9.184 14.517 -12.966 1.00 14.30 H new ATOM 0 HA LYS A 36 8.323 16.407 -15.050 1.00 74.10 H new ATOM 0 HB2 LYS A 36 8.229 13.671 -14.924 1.00 73.13 H new ATOM 0 HB3 LYS A 36 6.656 14.068 -14.263 1.00 73.13 H new ATOM 0 HG2 LYS A 36 5.864 14.408 -16.329 1.00 44.40 H new ATOM 0 HG3 LYS A 36 7.010 15.713 -16.566 1.00 44.40 H new ATOM 0 HD2 LYS A 36 8.713 13.705 -17.009 1.00 33.43 H new ATOM 0 HD3 LYS A 36 7.244 12.814 -17.353 1.00 33.43 H new ATOM 0 HE2 LYS A 36 7.909 15.487 -18.644 1.00 3.13 H new ATOM 0 HE3 LYS A 36 8.345 13.946 -19.354 1.00 3.13 H new ATOM 0 HZ1 LYS A 36 6.267 14.768 -20.254 1.00 44.33 H new ATOM 0 HZ2 LYS A 36 5.996 13.330 -19.393 1.00 44.33 H new ATOM 0 HZ3 LYS A 36 5.574 14.824 -18.705 1.00 44.33 H new ATOM 314 N LYS A 37 7.342 16.552 -12.100 1.00 74.13 N ATOM 315 CA LYS A 37 6.436 17.177 -11.144 1.00 35.22 C ATOM 316 C LYS A 37 5.914 18.507 -11.679 1.00 53.42 C ATOM 317 O LYS A 37 6.630 19.508 -11.686 1.00 44.43 O ATOM 318 CB LYS A 37 7.144 17.397 -9.805 1.00 12.41 C ATOM 319 CG LYS A 37 6.953 16.255 -8.822 1.00 0.03 C ATOM 320 CD LYS A 37 6.285 16.728 -7.542 1.00 30.32 C ATOM 321 CE LYS A 37 4.771 16.776 -7.687 1.00 4.42 C ATOM 322 NZ LYS A 37 4.099 17.079 -6.394 1.00 31.04 N ATOM 0 H LYS A 37 8.242 16.275 -11.708 1.00 74.13 H new ATOM 0 HA LYS A 37 5.589 16.507 -10.994 1.00 35.22 H new ATOM 0 HB2 LYS A 37 8.210 17.536 -9.986 1.00 12.41 H new ATOM 0 HB3 LYS A 37 6.774 18.318 -9.355 1.00 12.41 H new ATOM 0 HG2 LYS A 37 6.347 15.474 -9.283 1.00 0.03 H new ATOM 0 HG3 LYS A 37 7.920 15.811 -8.586 1.00 0.03 H new ATOM 0 HD2 LYS A 37 6.552 16.060 -6.723 1.00 30.32 H new ATOM 0 HD3 LYS A 37 6.658 17.718 -7.280 1.00 30.32 H new ATOM 0 HE2 LYS A 37 4.501 17.533 -8.423 1.00 4.42 H new ATOM 0 HE3 LYS A 37 4.412 15.820 -8.067 1.00 4.42 H new ATOM 0 HZ1 LYS A 37 3.068 17.086 -6.532 1.00 31.04 H new ATOM 0 HZ2 LYS A 37 4.350 16.352 -5.694 1.00 31.04 H new ATOM 0 HZ3 LYS A 37 4.409 18.011 -6.052 1.00 31.04 H new ATOM 464 N ARG A 46 6.979 32.607 -12.653 1.00 72.21 N ATOM 465 CA ARG A 46 7.788 31.677 -11.876 1.00 45.44 C ATOM 466 C ARG A 46 9.250 32.115 -11.854 1.00 24.51 C ATOM 467 O ARG A 46 9.606 33.059 -12.558 1.00 21.32 O ATOM 468 CB ARG A 46 7.678 30.265 -12.454 1.00 34.34 C ATOM 469 CG ARG A 46 7.909 29.167 -11.429 1.00 62.21 C ATOM 470 CD ARG A 46 7.328 27.840 -11.892 1.00 23.31 C ATOM 471 NE ARG A 46 8.091 26.702 -11.388 1.00 64.33 N ATOM 472 CZ ARG A 46 7.994 26.244 -10.144 1.00 35.43 C ATOM 473 NH1 ARG A 46 7.168 26.824 -9.284 1.00 54.13 N ATOM 474 NH2 ARG A 46 8.722 25.203 -9.760 1.00 21.42 N ATOM 0 HA ARG A 46 7.411 31.675 -10.853 1.00 45.44 H new ATOM 0 HB2 ARG A 46 6.689 30.138 -12.893 1.00 34.34 H new ATOM 0 HB3 ARG A 46 8.402 30.155 -13.261 1.00 34.34 H new ATOM 0 HG2 ARG A 46 8.978 29.054 -11.250 1.00 62.21 H new ATOM 0 HG3 ARG A 46 7.455 29.453 -10.480 1.00 62.21 H new ATOM 0 HD2 ARG A 46 6.294 27.760 -11.556 1.00 23.31 H new ATOM 0 HD3 ARG A 46 7.312 27.812 -12.982 1.00 23.31 H new ATOM 0 HE ARG A 46 8.734 26.232 -12.026 1.00 64.33 H new ATOM 0 HH11 ARG A 46 6.606 27.623 -9.577 1.00 54.13 H new ATOM 0 HH12 ARG A 46 7.095 26.471 -8.330 1.00 54.13 H new ATOM 0 HH21 ARG A 46 9.357 24.753 -10.420 1.00 21.42 H new ATOM 0 HH22 ARG A 46 8.647 24.852 -8.805 1.00 21.42 H new ATOM 488 N CYS A 47 10.055 31.430 -11.055 1.00 35.11 N ATOM 489 CA CYS A 47 11.466 31.759 -10.953 1.00 43.21 C ATOM 490 C CYS A 47 12.277 30.507 -11.295 1.00 64.02 C ATOM 491 O CYS A 47 12.209 29.482 -10.618 1.00 24.21 O ATOM 492 CB CYS A 47 11.820 32.309 -9.570 1.00 72.23 C ATOM 493 SG CYS A 47 13.571 32.841 -9.538 1.00 31.11 S ATOM 0 H CYS A 47 9.756 30.648 -10.472 1.00 35.11 H new ATOM 0 HA CYS A 47 11.709 32.552 -11.660 1.00 43.21 H new ATOM 0 HB2 CYS A 47 11.171 33.150 -9.327 1.00 72.23 H new ATOM 0 HB3 CYS A 47 11.649 31.545 -8.811 1.00 72.23 H new ATOM 0 HG CYS A 47 14.111 32.626 -10.701 1.00 31.11 H new ATOM 498 N GLN A 48 13.052 30.616 -12.369 1.00 33.04 N ATOM 499 CA GLN A 48 13.884 29.509 -12.825 1.00 43.23 C ATOM 500 C GLN A 48 15.303 29.635 -12.278 1.00 13.25 C ATOM 501 O GLN A 48 16.262 29.173 -12.898 1.00 65.32 O ATOM 502 CB GLN A 48 13.917 29.464 -14.353 1.00 52.43 C ATOM 503 CG GLN A 48 13.625 28.086 -14.928 1.00 64.41 C ATOM 504 CD GLN A 48 12.168 27.909 -15.306 1.00 74.15 C ATOM 505 OE1 GLN A 48 11.327 27.605 -14.459 1.00 62.22 O ATOM 506 NE2 GLN A 48 11.861 28.097 -16.584 1.00 62.45 N ATOM 0 H GLN A 48 13.121 31.459 -12.939 1.00 33.04 H new ATOM 0 HA GLN A 48 13.450 28.582 -12.451 1.00 43.23 H new ATOM 0 HB2 GLN A 48 13.189 30.174 -14.745 1.00 52.43 H new ATOM 0 HB3 GLN A 48 14.898 29.792 -14.697 1.00 52.43 H new ATOM 0 HG2 GLN A 48 14.247 27.924 -15.808 1.00 64.41 H new ATOM 0 HG3 GLN A 48 13.902 27.326 -14.198 1.00 64.41 H new ATOM 0 HE21 GLN A 48 12.590 28.348 -17.252 1.00 62.45 H new ATOM 0 HE22 GLN A 48 10.896 27.990 -16.898 1.00 62.45 H new ATOM 515 N LEU A 49 15.430 30.263 -11.114 1.00 75.32 N ATOM 516 CA LEU A 49 16.731 30.450 -10.483 1.00 14.32 C ATOM 517 C LEU A 49 16.727 29.911 -9.056 1.00 12.32 C ATOM 518 O LEU A 49 17.737 29.368 -8.614 1.00 5.52 O ATOM 519 CB LEU A 49 17.110 31.932 -10.481 1.00 64.52 C ATOM 520 CG LEU A 49 18.395 32.297 -11.225 1.00 21.34 C ATOM 521 CD1 LEU A 49 18.227 33.617 -11.962 1.00 71.00 C ATOM 522 CD2 LEU A 49 19.569 32.368 -10.260 1.00 23.35 C ATOM 0 H LEU A 49 14.647 30.651 -10.588 1.00 75.32 H new ATOM 0 HA LEU A 49 17.470 29.893 -11.059 1.00 14.32 H new ATOM 0 HB2 LEU A 49 16.287 32.497 -10.919 1.00 64.52 H new ATOM 0 HB3 LEU A 49 17.207 32.260 -9.446 1.00 64.52 H new ATOM 0 HG LEU A 49 18.602 31.518 -11.959 1.00 21.34 H new ATOM 0 HD11 LEU A 49 19.151 33.861 -12.486 1.00 71.00 H new ATOM 0 HD12 LEU A 49 17.413 33.531 -12.682 1.00 71.00 H new ATOM 0 HD13 LEU A 49 17.996 34.406 -11.247 1.00 71.00 H new ATOM 0 HD21 LEU A 49 20.475 32.629 -10.807 1.00 23.35 H new ATOM 0 HD22 LEU A 49 19.372 33.126 -9.502 1.00 23.35 H new ATOM 0 HD23 LEU A 49 19.703 31.400 -9.778 1.00 23.35 H new ATOM 534 N CYS A 50 15.602 30.070 -8.375 1.00 33.43 N ATOM 535 CA CYS A 50 15.481 29.594 -7.007 1.00 23.21 C ATOM 536 C CYS A 50 14.199 28.768 -6.896 1.00 72.03 C ATOM 537 O CYS A 50 13.710 28.463 -5.809 1.00 41.23 O ATOM 538 CB CYS A 50 15.505 30.748 -6.003 1.00 25.51 C ATOM 539 SG CYS A 50 13.861 31.548 -5.929 1.00 71.52 S ATOM 0 H CYS A 50 14.766 30.522 -8.745 1.00 33.43 H new ATOM 0 HA CYS A 50 16.338 28.967 -6.761 1.00 23.21 H new ATOM 0 HB2 CYS A 50 15.783 30.377 -5.016 1.00 25.51 H new ATOM 0 HB3 CYS A 50 16.261 31.478 -6.293 1.00 25.51 H new ATOM 0 HG CYS A 50 13.566 32.043 -7.094 1.00 71.52 H new ATOM 544 N ASN A 51 13.660 28.410 -8.057 1.00 32.21 N ATOM 545 CA ASN A 51 12.434 27.621 -8.120 1.00 51.23 C ATOM 546 C ASN A 51 11.284 28.346 -7.429 1.00 74.02 C ATOM 547 O ASN A 51 10.294 27.729 -7.037 1.00 23.34 O ATOM 548 CB ASN A 51 12.652 26.252 -7.472 1.00 54.31 C ATOM 549 CG ASN A 51 12.557 25.117 -8.473 1.00 75.01 C ATOM 550 OD1 ASN A 51 11.895 24.108 -8.226 1.00 61.41 O ATOM 551 ND2 ASN A 51 13.220 25.275 -9.613 1.00 3.32 N ATOM 0 H ASN A 51 14.052 28.653 -8.967 1.00 32.21 H new ATOM 0 HA ASN A 51 12.173 27.482 -9.169 1.00 51.23 H new ATOM 0 HB2 ASN A 51 13.632 26.231 -6.995 1.00 54.31 H new ATOM 0 HB3 ASN A 51 11.911 26.103 -6.686 1.00 54.31 H new ATOM 0 HD21 ASN A 51 13.193 24.544 -10.324 1.00 3.32 H new ATOM 0 HD22 ASN A 51 13.756 26.127 -9.777 1.00 3.32 H new ATOM 558 N GLY A 52 11.422 29.660 -7.282 1.00 55.40 N ATOM 559 CA GLY A 52 10.387 30.448 -6.640 1.00 64.25 C ATOM 560 C GLY A 52 9.098 30.474 -7.437 1.00 53.13 C ATOM 561 O GLY A 52 9.102 30.227 -8.642 1.00 15.30 O ATOM 0 H GLY A 52 12.233 30.193 -7.596 1.00 55.40 H new ATOM 0 HA2 GLY A 52 10.189 30.042 -5.648 1.00 64.25 H new ATOM 0 HA3 GLY A 52 10.745 31.468 -6.501 1.00 64.25 H new ATOM 565 N MET A 53 7.994 30.772 -6.762 1.00 34.35 N ATOM 566 CA MET A 53 6.691 30.828 -7.417 1.00 63.30 C ATOM 567 C MET A 53 6.020 32.177 -7.178 1.00 5.25 C ATOM 568 O MET A 53 5.408 32.402 -6.135 1.00 50.34 O ATOM 569 CB MET A 53 5.790 29.702 -6.906 1.00 52.34 C ATOM 570 CG MET A 53 4.478 29.582 -7.664 1.00 74.35 C ATOM 571 SD MET A 53 3.076 29.256 -6.577 1.00 61.24 S ATOM 572 CE MET A 53 1.813 28.831 -7.773 1.00 33.51 C ATOM 0 H MET A 53 7.974 30.978 -5.763 1.00 34.35 H new ATOM 0 HA MET A 53 6.846 30.703 -8.489 1.00 63.30 H new ATOM 0 HB2 MET A 53 6.328 28.757 -6.976 1.00 52.34 H new ATOM 0 HB3 MET A 53 5.576 29.870 -5.850 1.00 52.34 H new ATOM 0 HG2 MET A 53 4.297 30.503 -8.218 1.00 74.35 H new ATOM 0 HG3 MET A 53 4.559 28.780 -8.397 1.00 74.35 H new ATOM 0 HE1 MET A 53 0.882 28.602 -7.254 1.00 33.51 H new ATOM 0 HE2 MET A 53 1.654 29.671 -8.449 1.00 33.51 H new ATOM 0 HE3 MET A 53 2.132 27.960 -8.346 1.00 33.51 H new ATOM 582 N GLY A 54 6.142 33.074 -8.153 1.00 72.40 N ATOM 583 CA GLY A 54 5.543 34.390 -8.029 1.00 32.40 C ATOM 584 C GLY A 54 6.361 35.467 -8.714 1.00 54.31 C ATOM 585 O GLY A 54 5.863 36.169 -9.594 1.00 52.31 O ATOM 0 H GLY A 54 6.645 32.912 -9.026 1.00 72.40 H new ATOM 0 HA2 GLY A 54 4.541 34.371 -8.458 1.00 32.40 H new ATOM 0 HA3 GLY A 54 5.433 34.638 -6.973 1.00 32.40 H new ATOM 589 N HIS A 55 7.620 35.598 -8.309 1.00 72.32 N ATOM 590 CA HIS A 55 8.510 36.598 -8.890 1.00 61.50 C ATOM 591 C HIS A 55 9.198 36.054 -10.138 1.00 60.11 C ATOM 592 O HIS A 55 8.890 34.956 -10.599 1.00 14.20 O ATOM 593 CB HIS A 55 9.557 37.036 -7.865 1.00 73.00 C ATOM 594 CG HIS A 55 10.399 35.909 -7.352 1.00 25.21 C ATOM 595 ND1 HIS A 55 9.941 34.980 -6.441 1.00 32.11 N ATOM 596 CD2 HIS A 55 11.679 35.564 -7.628 1.00 60.55 C ATOM 597 CE1 HIS A 55 10.902 34.114 -6.178 1.00 62.23 C ATOM 598 NE2 HIS A 55 11.968 34.444 -6.885 1.00 23.34 N ATOM 0 H HIS A 55 8.047 35.025 -7.581 1.00 72.32 H new ATOM 0 HA HIS A 55 7.909 37.461 -9.176 1.00 61.50 H new ATOM 0 HB2 HIS A 55 10.205 37.786 -8.318 1.00 73.00 H new ATOM 0 HB3 HIS A 55 9.054 37.514 -7.025 1.00 73.00 H new ATOM 0 HD2 HIS A 55 12.348 36.074 -8.305 1.00 60.55 H new ATOM 0 HE1 HIS A 55 10.829 33.277 -5.499 1.00 62.23 H new ATOM 0 HE2 HIS A 55 12.860 33.949 -6.880 1.00 23.34 H new ATOM 606 N ASN A 56 10.131 36.830 -10.679 1.00 72.43 N ATOM 607 CA ASN A 56 10.862 36.426 -11.874 1.00 43.43 C ATOM 608 C ASN A 56 12.355 36.302 -11.584 1.00 1.11 C ATOM 609 O ASN A 56 12.884 36.981 -10.705 1.00 43.03 O ATOM 610 CB ASN A 56 10.632 37.434 -13.003 1.00 45.15 C ATOM 611 CG ASN A 56 9.318 37.205 -13.723 1.00 41.44 C ATOM 612 OD1 ASN A 56 8.401 38.022 -13.640 1.00 30.23 O ATOM 613 ND2 ASN A 56 9.221 36.089 -14.437 1.00 71.03 N ATOM 0 H ASN A 56 10.399 37.742 -10.309 1.00 72.43 H new ATOM 0 HA ASN A 56 10.489 35.450 -12.185 1.00 43.43 H new ATOM 0 HB2 ASN A 56 10.648 38.444 -12.593 1.00 45.15 H new ATOM 0 HB3 ASN A 56 11.452 37.367 -13.718 1.00 45.15 H new ATOM 0 HD21 ASN A 56 8.361 35.881 -14.945 1.00 71.03 H new ATOM 0 HD22 ASN A 56 10.007 35.440 -14.478 1.00 71.03 H new ATOM 620 N ALA A 57 13.027 35.432 -12.329 1.00 41.53 N ATOM 621 CA ALA A 57 14.459 35.220 -12.153 1.00 31.13 C ATOM 622 C ALA A 57 15.231 36.523 -12.332 1.00 4.41 C ATOM 623 O ALA A 57 16.216 36.773 -11.638 1.00 25.44 O ATOM 624 CB ALA A 57 14.961 34.168 -13.130 1.00 51.51 C ATOM 0 H ALA A 57 12.603 34.862 -13.061 1.00 41.53 H new ATOM 0 HA ALA A 57 14.627 34.864 -11.136 1.00 31.13 H new ATOM 0 HB1 ALA A 57 16.031 34.020 -12.987 1.00 51.51 H new ATOM 0 HB2 ALA A 57 14.438 33.228 -12.953 1.00 51.51 H new ATOM 0 HB3 ALA A 57 14.774 34.501 -14.151 1.00 51.51 H new ATOM 630 N LYS A 58 14.780 37.350 -13.270 1.00 35.51 N ATOM 631 CA LYS A 58 15.427 38.628 -13.541 1.00 61.14 C ATOM 632 C LYS A 58 15.371 39.536 -12.317 1.00 32.14 C ATOM 633 O LYS A 58 16.175 40.458 -12.180 1.00 3.43 O ATOM 634 CB LYS A 58 14.761 39.318 -14.733 1.00 62.21 C ATOM 635 CG LYS A 58 15.666 40.308 -15.446 1.00 12.31 C ATOM 636 CD LYS A 58 15.377 41.736 -15.017 1.00 62.30 C ATOM 637 CE LYS A 58 16.614 42.614 -15.134 1.00 64.53 C ATOM 638 NZ LYS A 58 17.652 42.245 -14.132 1.00 62.32 N ATOM 0 H LYS A 58 13.968 37.157 -13.856 1.00 35.51 H new ATOM 0 HA LYS A 58 16.473 38.434 -13.780 1.00 61.14 H new ATOM 0 HB2 LYS A 58 14.434 38.560 -15.445 1.00 62.21 H new ATOM 0 HB3 LYS A 58 13.867 39.838 -14.388 1.00 62.21 H new ATOM 0 HG2 LYS A 58 16.708 40.067 -15.235 1.00 12.31 H new ATOM 0 HG3 LYS A 58 15.530 40.216 -16.524 1.00 12.31 H new ATOM 0 HD2 LYS A 58 14.578 42.148 -15.633 1.00 62.30 H new ATOM 0 HD3 LYS A 58 15.021 41.743 -13.987 1.00 62.30 H new ATOM 0 HE2 LYS A 58 17.030 42.524 -16.138 1.00 64.53 H new ATOM 0 HE3 LYS A 58 16.333 43.658 -14.998 1.00 64.53 H new ATOM 0 HZ1 LYS A 58 18.032 43.107 -13.692 1.00 62.32 H new ATOM 0 HZ2 LYS A 58 17.228 41.640 -13.400 1.00 62.32 H new ATOM 0 HZ3 LYS A 58 18.422 41.729 -14.604 1.00 62.32 H new ATOM 652 N GLN A 59 14.418 39.269 -11.430 1.00 32.44 N ATOM 653 CA GLN A 59 14.258 40.063 -10.218 1.00 24.23 C ATOM 654 C GLN A 59 14.501 39.215 -8.975 1.00 62.44 C ATOM 655 O GLN A 59 14.120 39.626 -7.880 1.00 22.21 O ATOM 656 CB GLN A 59 12.858 40.677 -10.165 1.00 30.53 C ATOM 657 CG GLN A 59 12.810 42.024 -9.462 1.00 31.14 C ATOM 658 CD GLN A 59 11.395 42.544 -9.293 1.00 31.21 C ATOM 659 OE1 GLN A 59 10.425 41.837 -9.565 1.00 73.35 O ATOM 660 NE2 GLN A 59 11.271 43.786 -8.840 1.00 33.13 N ATOM 0 H GLN A 59 13.745 38.509 -11.528 1.00 32.44 H new ATOM 0 HA GLN A 59 14.997 40.864 -10.239 1.00 24.23 H new ATOM 0 HB2 GLN A 59 12.483 40.794 -11.182 1.00 30.53 H new ATOM 0 HB3 GLN A 59 12.187 39.986 -9.655 1.00 30.53 H new ATOM 0 HG2 GLN A 59 13.280 41.935 -8.482 1.00 31.14 H new ATOM 0 HG3 GLN A 59 13.393 42.748 -10.031 1.00 31.14 H new ATOM 0 HE21 GLN A 59 12.103 44.337 -8.627 1.00 33.13 H new ATOM 0 HE22 GLN A 59 10.344 44.189 -8.705 1.00 33.13 H new ATOM 669 N CYS A 60 15.122 38.061 -9.168 1.00 63.05 N ATOM 670 CA CYS A 60 15.408 37.170 -8.056 1.00 75.42 C ATOM 671 C CYS A 60 16.771 37.546 -7.474 1.00 2.13 C ATOM 672 O CYS A 60 17.804 37.490 -8.143 1.00 11.14 O ATOM 673 CB CYS A 60 15.354 35.700 -8.480 1.00 43.53 C ATOM 674 SG CYS A 60 15.603 34.619 -7.025 1.00 54.33 S ATOM 0 H CYS A 60 15.435 37.722 -10.078 1.00 63.05 H new ATOM 0 HA CYS A 60 14.643 37.287 -7.289 1.00 75.42 H new ATOM 0 HB2 CYS A 60 14.392 35.482 -8.945 1.00 43.53 H new ATOM 0 HB3 CYS A 60 16.122 35.500 -9.227 1.00 43.53 H new ATOM 0 HG CYS A 60 14.800 33.600 -7.099 1.00 54.33 H new