USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 429 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 23 ASN : amide:sc= -2.93! C(o=-8.2!,f=-5.8!) USER MOD Set 1.2: A 43 GLN : amide:sc= -3.38 K(o=-8.2,f=-4.4) USER MOD Set 1.3: A 44 ASN : amide:sc= -1.89 K(o=-8.2,f=-4.4) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 29:sc= 0.0759 USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 HIS : no HD1:sc= -1.02 X(o=-1,f=-1.2) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.181 X(o=-0.18,f=-0.23) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -117:sc= -0.628 (180deg=-4.41!) USER MOD Single : A 40 TYR OH : rot 180:sc= -0.67 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.39 X(o=-0.39,f=-0.2) USER MOD Single : A 47 HIS : no HD1:sc= -1.33 X(o=-1.3,f=-1.1) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 54 HIS : no HD1:sc= -0.119 X(o=-0.12,f=-0.0097) USER MOD Single : A 61 LYS NZ :NH3+ -142:sc= -0.0175 (180deg=-0.579) USER MOD Single : A 62 ASN : amide:sc= -1.03 X(o=-1,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 65 N ASP A 6 -14.210 -4.466 8.631 1.00 52.13 N ATOM 66 CA ASP A 6 -14.799 -3.555 9.605 1.00 14.20 C ATOM 67 C ASP A 6 -14.182 -2.164 9.492 1.00 63.53 C ATOM 68 O ASP A 6 -14.745 -1.182 9.974 1.00 13.24 O ATOM 69 CB ASP A 6 -14.609 -4.097 11.022 1.00 11.04 C ATOM 70 CG ASP A 6 -15.837 -3.897 11.889 1.00 40.43 C ATOM 71 OD1 ASP A 6 -16.944 -4.265 11.443 1.00 13.32 O ATOM 72 OD2 ASP A 6 -15.691 -3.373 13.012 1.00 4.45 O ATOM 0 HA ASP A 6 -15.866 -3.478 9.394 1.00 14.20 H new ATOM 0 HB2 ASP A 6 -14.372 -5.160 10.972 1.00 11.04 H new ATOM 0 HB3 ASP A 6 -13.756 -3.602 11.486 1.00 11.04 H new ATOM 77 N CYS A 7 -13.020 -2.089 8.852 1.00 64.32 N ATOM 78 CA CYS A 7 -12.324 -0.821 8.676 1.00 45.51 C ATOM 79 C CYS A 7 -12.237 -0.448 7.199 1.00 41.23 C ATOM 80 O CYS A 7 -12.037 -1.308 6.342 1.00 22.54 O ATOM 81 CB CYS A 7 -10.919 -0.898 9.277 1.00 43.11 C ATOM 82 SG CYS A 7 -9.885 0.564 8.942 1.00 50.20 S ATOM 0 H CYS A 7 -12.540 -2.893 8.446 1.00 64.32 H new ATOM 0 HA CYS A 7 -12.892 -0.049 9.195 1.00 45.51 H new ATOM 0 HB2 CYS A 7 -11.004 -1.030 10.356 1.00 43.11 H new ATOM 0 HB3 CYS A 7 -10.416 -1.783 8.886 1.00 43.11 H new ATOM 87 N GLU A 8 -12.389 0.841 6.909 1.00 21.22 N ATOM 88 CA GLU A 8 -12.328 1.327 5.536 1.00 73.22 C ATOM 89 C GLU A 8 -11.046 2.118 5.295 1.00 52.52 C ATOM 90 O GLU A 8 -10.946 3.301 5.624 1.00 65.43 O ATOM 91 CB GLU A 8 -13.546 2.200 5.226 1.00 2.32 C ATOM 92 CG GLU A 8 -13.527 2.798 3.829 1.00 3.14 C ATOM 93 CD GLU A 8 -14.770 2.456 3.031 1.00 1.14 C ATOM 94 OE1 GLU A 8 -15.047 1.252 2.850 1.00 4.10 O ATOM 95 OE2 GLU A 8 -15.466 3.394 2.589 1.00 73.45 O ATOM 0 H GLU A 8 -12.555 1.566 7.606 1.00 21.22 H new ATOM 0 HA GLU A 8 -12.331 0.463 4.871 1.00 73.22 H new ATOM 0 HB2 GLU A 8 -14.450 1.603 5.344 1.00 2.32 H new ATOM 0 HB3 GLU A 8 -13.599 3.007 5.957 1.00 2.32 H new ATOM 0 HG2 GLU A 8 -13.434 3.882 3.903 1.00 3.14 H new ATOM 0 HG3 GLU A 8 -12.647 2.438 3.296 1.00 3.14 H new ATOM 102 N PRO A 9 -10.041 1.452 4.707 1.00 34.02 N ATOM 103 CA PRO A 9 -8.747 2.073 4.409 1.00 74.22 C ATOM 104 C PRO A 9 -8.844 3.107 3.293 1.00 53.33 C ATOM 105 O PRO A 9 -9.221 2.786 2.165 1.00 12.44 O ATOM 106 CB PRO A 9 -7.880 0.891 3.969 1.00 70.24 C ATOM 107 CG PRO A 9 -8.848 -0.120 3.458 1.00 10.10 C ATOM 108 CD PRO A 9 -10.091 0.041 4.288 1.00 14.22 C ATOM 0 HA PRO A 9 -8.348 2.616 5.266 1.00 74.22 H new ATOM 0 HB2 PRO A 9 -7.171 1.186 3.196 1.00 70.24 H new ATOM 0 HB3 PRO A 9 -7.297 0.496 4.801 1.00 70.24 H new ATOM 0 HG2 PRO A 9 -9.061 0.042 2.401 1.00 10.10 H new ATOM 0 HG3 PRO A 9 -8.445 -1.128 3.551 1.00 10.10 H new ATOM 0 HD2 PRO A 9 -10.990 -0.175 3.711 1.00 14.22 H new ATOM 0 HD3 PRO A 9 -10.092 -0.633 5.145 1.00 14.22 H new ATOM 116 N LYS A 10 -8.501 4.350 3.613 1.00 13.31 N ATOM 117 CA LYS A 10 -8.548 5.433 2.638 1.00 64.15 C ATOM 118 C LYS A 10 -7.821 6.668 3.160 1.00 12.05 C ATOM 119 O LYS A 10 -8.145 7.796 2.786 1.00 2.11 O ATOM 120 CB LYS A 10 -9.999 5.785 2.304 1.00 31.20 C ATOM 121 CG LYS A 10 -10.173 6.414 0.932 1.00 22.53 C ATOM 122 CD LYS A 10 -11.271 7.464 0.935 1.00 30.42 C ATOM 123 CE LYS A 10 -10.843 8.720 0.193 1.00 42.04 C ATOM 124 NZ LYS A 10 -12.005 9.585 -0.151 1.00 34.21 N ATOM 0 H LYS A 10 -8.187 4.633 4.541 1.00 13.31 H new ATOM 0 HA LYS A 10 -8.046 5.094 1.732 1.00 64.15 H new ATOM 0 HB2 LYS A 10 -10.605 4.881 2.359 1.00 31.20 H new ATOM 0 HB3 LYS A 10 -10.381 6.471 3.060 1.00 31.20 H new ATOM 0 HG2 LYS A 10 -9.234 6.869 0.618 1.00 22.53 H new ATOM 0 HG3 LYS A 10 -10.411 5.639 0.203 1.00 22.53 H new ATOM 0 HD2 LYS A 10 -12.169 7.055 0.472 1.00 30.42 H new ATOM 0 HD3 LYS A 10 -11.530 7.718 1.963 1.00 30.42 H new ATOM 0 HE2 LYS A 10 -10.141 9.283 0.808 1.00 42.04 H new ATOM 0 HE3 LYS A 10 -10.316 8.441 -0.719 1.00 42.04 H new ATOM 0 HZ1 LYS A 10 -11.671 10.431 -0.656 1.00 34.21 H new ATOM 0 HZ2 LYS A 10 -12.663 9.057 -0.758 1.00 34.21 H new ATOM 0 HZ3 LYS A 10 -12.494 9.873 0.721 1.00 34.21 H new ATOM 138 N LEU A 11 -6.838 6.448 4.026 1.00 42.10 N ATOM 139 CA LEU A 11 -6.064 7.544 4.599 1.00 21.23 C ATOM 140 C LEU A 11 -5.023 7.019 5.584 1.00 75.15 C ATOM 141 O LEU A 11 -5.363 6.388 6.585 1.00 71.42 O ATOM 142 CB LEU A 11 -6.992 8.537 5.302 1.00 64.24 C ATOM 143 CG LEU A 11 -6.987 9.964 4.752 1.00 31.30 C ATOM 144 CD1 LEU A 11 -8.342 10.621 4.963 1.00 0.31 C ATOM 145 CD2 LEU A 11 -5.886 10.784 5.408 1.00 41.22 C ATOM 0 H LEU A 11 -6.558 5.521 4.347 1.00 42.10 H new ATOM 0 HA LEU A 11 -5.545 8.053 3.787 1.00 21.23 H new ATOM 0 HB2 LEU A 11 -8.010 8.152 5.249 1.00 64.24 H new ATOM 0 HB3 LEU A 11 -6.720 8.574 6.357 1.00 64.24 H new ATOM 0 HG LEU A 11 -6.790 9.920 3.681 1.00 31.30 H new ATOM 0 HD11 LEU A 11 -8.320 11.636 4.566 1.00 0.31 H new ATOM 0 HD12 LEU A 11 -9.110 10.045 4.446 1.00 0.31 H new ATOM 0 HD13 LEU A 11 -8.569 10.653 6.029 1.00 0.31 H new ATOM 0 HD21 LEU A 11 -5.897 11.797 5.005 1.00 41.22 H new ATOM 0 HD22 LEU A 11 -6.052 10.820 6.485 1.00 41.22 H new ATOM 0 HD23 LEU A 11 -4.919 10.323 5.205 1.00 41.22 H new ATOM 157 N CYS A 12 -3.754 7.286 5.293 1.00 35.24 N ATOM 158 CA CYS A 12 -2.663 6.843 6.153 1.00 75.42 C ATOM 159 C CYS A 12 -1.387 7.625 5.858 1.00 1.04 C ATOM 160 O CYS A 12 -1.270 8.278 4.821 1.00 52.12 O ATOM 161 CB CYS A 12 -2.412 5.345 5.963 1.00 55.45 C ATOM 162 SG CYS A 12 -2.015 4.870 4.249 1.00 35.13 S ATOM 0 H CYS A 12 -3.456 7.807 4.468 1.00 35.24 H new ATOM 0 HA CYS A 12 -2.951 7.028 7.188 1.00 75.42 H new ATOM 0 HB2 CYS A 12 -1.592 5.039 6.613 1.00 55.45 H new ATOM 0 HB3 CYS A 12 -3.296 4.795 6.286 1.00 55.45 H new ATOM 167 N THR A 13 -0.430 7.554 6.779 1.00 13.30 N ATOM 168 CA THR A 13 0.837 8.256 6.620 1.00 62.23 C ATOM 169 C THR A 13 2.016 7.298 6.753 1.00 10.55 C ATOM 170 O THR A 13 2.135 6.580 7.746 1.00 54.33 O ATOM 171 CB THR A 13 0.988 9.386 7.656 1.00 61.34 C ATOM 172 OG1 THR A 13 0.675 8.896 8.964 1.00 21.31 O ATOM 173 CG2 THR A 13 0.078 10.556 7.316 1.00 50.42 C ATOM 0 H THR A 13 -0.509 7.017 7.643 1.00 13.30 H new ATOM 0 HA THR A 13 0.835 8.689 5.620 1.00 62.23 H new ATOM 0 HB THR A 13 2.021 9.732 7.636 1.00 61.34 H new ATOM 0 HG1 THR A 13 0.888 7.941 9.015 1.00 21.31 H new ATOM 0 HG21 THR A 13 0.202 11.342 8.061 1.00 50.42 H new ATOM 0 HG22 THR A 13 0.338 10.945 6.332 1.00 50.42 H new ATOM 0 HG23 THR A 13 -0.959 10.221 7.311 1.00 50.42 H new ATOM 181 N MET A 14 2.886 7.294 5.749 1.00 53.14 N ATOM 182 CA MET A 14 4.057 6.425 5.756 1.00 1.51 C ATOM 183 C MET A 14 4.802 6.528 7.083 1.00 12.34 C ATOM 184 O MET A 14 5.292 7.597 7.450 1.00 71.33 O ATOM 185 CB MET A 14 4.995 6.788 4.603 1.00 75.34 C ATOM 186 CG MET A 14 5.208 8.284 4.440 1.00 21.10 C ATOM 187 SD MET A 14 6.948 8.721 4.256 1.00 54.22 S ATOM 188 CE MET A 14 6.988 10.307 5.087 1.00 52.43 C ATOM 0 H MET A 14 2.802 7.883 4.920 1.00 53.14 H new ATOM 0 HA MET A 14 3.716 5.397 5.629 1.00 1.51 H new ATOM 0 HB2 MET A 14 5.960 6.308 4.766 1.00 75.34 H new ATOM 0 HB3 MET A 14 4.590 6.384 3.675 1.00 75.34 H new ATOM 0 HG2 MET A 14 4.655 8.633 3.568 1.00 21.10 H new ATOM 0 HG3 MET A 14 4.797 8.802 5.306 1.00 21.10 H new ATOM 0 HE1 MET A 14 8.001 10.708 5.057 1.00 52.43 H new ATOM 0 HE2 MET A 14 6.310 10.998 4.586 1.00 52.43 H new ATOM 0 HE3 MET A 14 6.677 10.182 6.124 1.00 52.43 H new ATOM 198 N ASP A 15 4.882 5.412 7.799 1.00 4.34 N ATOM 199 CA ASP A 15 5.568 5.377 9.086 1.00 41.11 C ATOM 200 C ASP A 15 6.595 4.250 9.124 1.00 71.53 C ATOM 201 O ASP A 15 6.752 3.506 8.154 1.00 4.13 O ATOM 202 CB ASP A 15 4.558 5.202 10.221 1.00 4.54 C ATOM 203 CG ASP A 15 4.341 6.482 11.005 1.00 24.01 C ATOM 204 OD1 ASP A 15 5.237 6.855 11.792 1.00 15.13 O ATOM 205 OD2 ASP A 15 3.277 7.111 10.831 1.00 71.25 O ATOM 0 H ASP A 15 4.481 4.520 7.511 1.00 4.34 H new ATOM 0 HA ASP A 15 6.090 6.325 9.218 1.00 41.11 H new ATOM 0 HB2 ASP A 15 3.607 4.866 9.808 1.00 4.54 H new ATOM 0 HB3 ASP A 15 4.906 4.420 10.896 1.00 4.54 H new ATOM 210 N LEU A 16 7.292 4.129 10.248 1.00 30.30 N ATOM 211 CA LEU A 16 8.305 3.092 10.412 1.00 3.24 C ATOM 212 C LEU A 16 8.249 2.493 11.814 1.00 72.32 C ATOM 213 O LEU A 16 9.281 2.271 12.448 1.00 75.13 O ATOM 214 CB LEU A 16 9.698 3.666 10.147 1.00 40.24 C ATOM 215 CG LEU A 16 10.057 4.940 10.913 1.00 34.22 C ATOM 216 CD1 LEU A 16 11.536 4.952 11.266 1.00 32.21 C ATOM 217 CD2 LEU A 16 9.690 6.173 10.100 1.00 63.31 C ATOM 0 H LEU A 16 7.175 4.736 11.059 1.00 30.30 H new ATOM 0 HA LEU A 16 8.100 2.301 9.690 1.00 3.24 H new ATOM 0 HB2 LEU A 16 10.436 2.901 10.388 1.00 40.24 H new ATOM 0 HB3 LEU A 16 9.788 3.870 9.080 1.00 40.24 H new ATOM 0 HG LEU A 16 9.484 4.957 11.840 1.00 34.22 H new ATOM 0 HD11 LEU A 16 11.773 5.866 11.811 1.00 32.21 H new ATOM 0 HD12 LEU A 16 11.768 4.088 11.889 1.00 32.21 H new ATOM 0 HD13 LEU A 16 12.129 4.911 10.352 1.00 32.21 H new ATOM 0 HD21 LEU A 16 9.953 7.070 10.661 1.00 63.31 H new ATOM 0 HD22 LEU A 16 10.236 6.162 9.156 1.00 63.31 H new ATOM 0 HD23 LEU A 16 8.619 6.171 9.900 1.00 63.31 H new ATOM 229 N VAL A 17 7.036 2.230 12.291 1.00 2.53 N ATOM 230 CA VAL A 17 6.845 1.653 13.616 1.00 12.24 C ATOM 231 C VAL A 17 5.914 0.447 13.561 1.00 11.12 C ATOM 232 O VAL A 17 4.706 0.554 13.775 1.00 60.45 O ATOM 233 CB VAL A 17 6.269 2.688 14.601 1.00 33.24 C ATOM 234 CG1 VAL A 17 6.216 2.113 16.009 1.00 54.41 C ATOM 235 CG2 VAL A 17 7.090 3.968 14.570 1.00 61.23 C ATOM 0 H VAL A 17 6.172 2.407 11.779 1.00 2.53 H new ATOM 0 HA VAL A 17 7.827 1.335 13.967 1.00 12.24 H new ATOM 0 HB VAL A 17 5.251 2.929 14.294 1.00 33.24 H new ATOM 0 HG11 VAL A 17 5.807 2.858 16.691 1.00 54.41 H new ATOM 0 HG12 VAL A 17 5.582 1.227 16.016 1.00 54.41 H new ATOM 0 HG13 VAL A 17 7.222 1.842 16.329 1.00 54.41 H new ATOM 0 HG21 VAL A 17 6.669 4.688 15.272 1.00 61.23 H new ATOM 0 HG22 VAL A 17 8.120 3.747 14.851 1.00 61.23 H new ATOM 0 HG23 VAL A 17 7.071 4.388 13.564 1.00 61.23 H new ATOM 245 N PRO A 18 6.487 -0.730 13.268 1.00 1.35 N ATOM 246 CA PRO A 18 5.727 -1.980 13.179 1.00 10.03 C ATOM 247 C PRO A 18 5.225 -2.452 14.540 1.00 42.42 C ATOM 248 O PRO A 18 5.814 -2.135 15.574 1.00 42.01 O ATOM 249 CB PRO A 18 6.743 -2.973 12.611 1.00 64.24 C ATOM 250 CG PRO A 18 8.071 -2.427 13.009 1.00 52.31 C ATOM 251 CD PRO A 18 7.921 -0.930 13.003 1.00 64.45 C ATOM 0 HA PRO A 18 4.831 -1.869 12.568 1.00 10.03 H new ATOM 0 HB2 PRO A 18 6.589 -3.973 13.017 1.00 64.24 H new ATOM 0 HB3 PRO A 18 6.656 -3.052 11.527 1.00 64.24 H new ATOM 0 HG2 PRO A 18 8.361 -2.786 13.996 1.00 52.31 H new ATOM 0 HG3 PRO A 18 8.848 -2.744 12.314 1.00 52.31 H new ATOM 0 HD2 PRO A 18 8.540 -0.461 13.768 1.00 64.45 H new ATOM 0 HD3 PRO A 18 8.217 -0.500 12.046 1.00 64.45 H new ATOM 259 N HIS A 19 4.134 -3.211 14.532 1.00 11.54 N ATOM 260 CA HIS A 19 3.553 -3.727 15.767 1.00 44.11 C ATOM 261 C HIS A 19 2.608 -4.889 15.478 1.00 12.11 C ATOM 262 O HIS A 19 2.363 -5.231 14.321 1.00 62.12 O ATOM 263 CB HIS A 19 2.806 -2.617 16.507 1.00 73.41 C ATOM 264 CG HIS A 19 3.569 -2.048 17.663 1.00 64.14 C ATOM 265 ND1 HIS A 19 4.259 -2.828 18.567 1.00 60.35 N ATOM 266 CD2 HIS A 19 3.751 -0.767 18.058 1.00 3.55 C ATOM 267 CE1 HIS A 19 4.831 -2.052 19.469 1.00 15.54 C ATOM 268 NE2 HIS A 19 4.538 -0.796 19.183 1.00 3.44 N ATOM 0 H HIS A 19 3.635 -3.482 13.685 1.00 11.54 H new ATOM 0 HA HIS A 19 4.364 -4.090 16.398 1.00 44.11 H new ATOM 0 HB2 HIS A 19 2.575 -1.816 15.805 1.00 73.41 H new ATOM 0 HB3 HIS A 19 1.855 -3.009 16.868 1.00 73.41 H new ATOM 0 HD2 HIS A 19 3.352 0.114 17.578 1.00 3.55 H new ATOM 0 HE1 HIS A 19 5.435 -2.387 20.299 1.00 15.54 H new ATOM 0 HE2 HIS A 19 4.846 0.020 19.712 1.00 3.44 H new ATOM 276 N CYS A 20 2.079 -5.493 16.537 1.00 2.54 N ATOM 277 CA CYS A 20 1.162 -6.617 16.399 1.00 54.23 C ATOM 278 C CYS A 20 -0.285 -6.162 16.567 1.00 53.12 C ATOM 279 O CYS A 20 -0.570 -5.221 17.308 1.00 25.14 O ATOM 280 CB CYS A 20 1.490 -7.700 17.428 1.00 60.21 C ATOM 281 SG CYS A 20 3.268 -8.066 17.580 1.00 20.25 S ATOM 0 H CYS A 20 2.270 -5.222 17.501 1.00 2.54 H new ATOM 0 HA CYS A 20 1.281 -7.030 15.397 1.00 54.23 H new ATOM 0 HB2 CYS A 20 1.109 -7.389 18.401 1.00 60.21 H new ATOM 0 HB3 CYS A 20 0.963 -8.615 17.157 1.00 60.21 H new ATOM 286 N PHE A 21 -1.196 -6.837 15.873 1.00 12.33 N ATOM 287 CA PHE A 21 -2.614 -6.502 15.945 1.00 62.13 C ATOM 288 C PHE A 21 -3.477 -7.740 15.719 1.00 62.03 C ATOM 289 O PHE A 21 -3.007 -8.752 15.197 1.00 43.12 O ATOM 290 CB PHE A 21 -2.959 -5.430 14.909 1.00 12.34 C ATOM 291 CG PHE A 21 -2.376 -4.082 15.225 1.00 14.11 C ATOM 292 CD1 PHE A 21 -2.948 -3.275 16.195 1.00 34.03 C ATOM 293 CD2 PHE A 21 -1.257 -3.622 14.551 1.00 3.30 C ATOM 294 CE1 PHE A 21 -2.414 -2.034 16.488 1.00 34.35 C ATOM 295 CE2 PHE A 21 -0.718 -2.382 14.840 1.00 20.22 C ATOM 296 CZ PHE A 21 -1.298 -1.587 15.809 1.00 12.02 C ATOM 0 H PHE A 21 -0.978 -7.619 15.255 1.00 12.33 H new ATOM 0 HA PHE A 21 -2.820 -6.114 16.942 1.00 62.13 H new ATOM 0 HB2 PHE A 21 -2.600 -5.752 13.931 1.00 12.34 H new ATOM 0 HB3 PHE A 21 -4.043 -5.341 14.837 1.00 12.34 H new ATOM 0 HD1 PHE A 21 -3.821 -3.620 16.729 1.00 34.03 H new ATOM 0 HD2 PHE A 21 -0.800 -4.239 13.791 1.00 3.30 H new ATOM 0 HE1 PHE A 21 -2.869 -1.415 17.247 1.00 34.35 H new ATOM 0 HE2 PHE A 21 0.156 -2.035 14.308 1.00 20.22 H new ATOM 0 HZ PHE A 21 -0.879 -0.617 16.035 1.00 12.02 H new ATOM 306 N LEU A 22 -4.741 -7.652 16.116 1.00 75.52 N ATOM 307 CA LEU A 22 -5.672 -8.765 15.958 1.00 42.03 C ATOM 308 C LEU A 22 -6.769 -8.419 14.956 1.00 61.20 C ATOM 309 O LEU A 22 -7.546 -7.490 15.168 1.00 11.43 O ATOM 310 CB LEU A 22 -6.294 -9.131 17.306 1.00 23.04 C ATOM 311 CG LEU A 22 -5.970 -10.528 17.838 1.00 51.22 C ATOM 312 CD1 LEU A 22 -6.680 -11.590 17.013 1.00 31.34 C ATOM 313 CD2 LEU A 22 -4.467 -10.764 17.835 1.00 22.42 C ATOM 0 H LEU A 22 -5.146 -6.822 16.550 1.00 75.52 H new ATOM 0 HA LEU A 22 -5.115 -9.621 15.578 1.00 42.03 H new ATOM 0 HB2 LEU A 22 -5.969 -8.398 18.045 1.00 23.04 H new ATOM 0 HB3 LEU A 22 -7.377 -9.039 17.221 1.00 23.04 H new ATOM 0 HG LEU A 22 -6.326 -10.597 18.866 1.00 51.22 H new ATOM 0 HD11 LEU A 22 -6.438 -12.578 17.406 1.00 31.34 H new ATOM 0 HD12 LEU A 22 -7.757 -11.432 17.066 1.00 31.34 H new ATOM 0 HD13 LEU A 22 -6.354 -11.522 15.975 1.00 31.34 H new ATOM 0 HD21 LEU A 22 -4.255 -11.763 18.217 1.00 22.42 H new ATOM 0 HD22 LEU A 22 -4.087 -10.676 16.817 1.00 22.42 H new ATOM 0 HD23 LEU A 22 -3.981 -10.022 18.469 1.00 22.42 H new ATOM 325 N ASN A 23 -6.827 -9.176 13.865 1.00 44.23 N ATOM 326 CA ASN A 23 -7.830 -8.950 12.831 1.00 61.44 C ATOM 327 C ASN A 23 -8.932 -10.002 12.904 1.00 74.42 C ATOM 328 O ASN A 23 -8.688 -11.175 13.189 1.00 41.03 O ATOM 329 CB ASN A 23 -7.179 -8.973 11.446 1.00 53.20 C ATOM 330 CG ASN A 23 -7.619 -7.807 10.581 1.00 33.15 C ATOM 331 OD1 ASN A 23 -7.524 -6.649 10.987 1.00 45.54 O ATOM 332 ND2 ASN A 23 -8.105 -8.110 9.383 1.00 13.33 N ATOM 0 H ASN A 23 -6.192 -9.951 13.674 1.00 44.23 H new ATOM 0 HA ASN A 23 -8.276 -7.970 13.000 1.00 61.44 H new ATOM 0 HB2 ASN A 23 -6.095 -8.951 11.557 1.00 53.20 H new ATOM 0 HB3 ASN A 23 -7.429 -9.908 10.945 1.00 53.20 H new ATOM 0 HD21 ASN A 23 -8.418 -7.368 8.757 1.00 13.33 H new ATOM 0 HD22 ASN A 23 -8.165 -9.085 9.089 1.00 13.33 H new ATOM 339 N PRO A 24 -10.176 -9.575 12.640 1.00 32.31 N ATOM 340 CA PRO A 24 -11.341 -10.465 12.668 1.00 12.45 C ATOM 341 C PRO A 24 -11.335 -11.465 11.517 1.00 13.34 C ATOM 342 O PRO A 24 -11.995 -12.501 11.581 1.00 31.31 O ATOM 343 CB PRO A 24 -12.525 -9.503 12.535 1.00 22.14 C ATOM 344 CG PRO A 24 -11.968 -8.312 11.835 1.00 11.21 C ATOM 345 CD PRO A 24 -10.541 -8.191 12.293 1.00 30.53 C ATOM 0 HA PRO A 24 -11.368 -11.073 13.572 1.00 12.45 H new ATOM 0 HB2 PRO A 24 -13.338 -9.953 11.965 1.00 22.14 H new ATOM 0 HB3 PRO A 24 -12.929 -9.235 13.511 1.00 22.14 H new ATOM 0 HG2 PRO A 24 -12.021 -8.435 10.753 1.00 11.21 H new ATOM 0 HG3 PRO A 24 -12.534 -7.414 12.082 1.00 11.21 H new ATOM 0 HD2 PRO A 24 -9.899 -7.791 11.508 1.00 30.53 H new ATOM 0 HD3 PRO A 24 -10.449 -7.524 13.150 1.00 30.53 H new ATOM 353 N GLU A 25 -10.586 -11.146 10.467 1.00 62.34 N ATOM 354 CA GLU A 25 -10.495 -12.018 9.301 1.00 34.23 C ATOM 355 C GLU A 25 -9.130 -12.695 9.233 1.00 24.41 C ATOM 356 O GLU A 25 -8.895 -13.562 8.391 1.00 23.41 O ATOM 357 CB GLU A 25 -10.746 -11.221 8.020 1.00 72.15 C ATOM 358 CG GLU A 25 -11.459 -12.016 6.938 1.00 12.33 C ATOM 359 CD GLU A 25 -10.526 -12.944 6.185 1.00 10.22 C ATOM 360 OE1 GLU A 25 -9.471 -12.471 5.714 1.00 51.23 O ATOM 361 OE2 GLU A 25 -10.851 -14.144 6.068 1.00 55.12 O ATOM 0 H GLU A 25 -10.034 -10.291 10.399 1.00 62.34 H new ATOM 0 HA GLU A 25 -11.259 -12.790 9.396 1.00 34.23 H new ATOM 0 HB2 GLU A 25 -11.339 -10.339 8.261 1.00 72.15 H new ATOM 0 HB3 GLU A 25 -9.792 -10.867 7.630 1.00 72.15 H new ATOM 0 HG2 GLU A 25 -12.260 -12.601 7.390 1.00 12.33 H new ATOM 0 HG3 GLU A 25 -11.926 -11.327 6.234 1.00 12.33 H new ATOM 368 N LYS A 26 -8.231 -12.293 10.125 1.00 11.24 N ATOM 369 CA LYS A 26 -6.888 -12.859 10.169 1.00 73.40 C ATOM 370 C LYS A 26 -6.490 -13.206 11.600 1.00 11.31 C ATOM 371 O LYS A 26 -6.402 -14.378 11.964 1.00 50.40 O ATOM 372 CB LYS A 26 -5.878 -11.877 9.571 1.00 75.43 C ATOM 373 CG LYS A 26 -6.343 -11.243 8.271 1.00 34.03 C ATOM 374 CD LYS A 26 -5.268 -11.315 7.200 1.00 54.31 C ATOM 375 CE LYS A 26 -5.264 -12.668 6.505 1.00 43.53 C ATOM 376 NZ LYS A 26 -3.945 -12.966 5.880 1.00 0.34 N ATOM 0 H LYS A 26 -8.409 -11.576 10.828 1.00 11.24 H new ATOM 0 HA LYS A 26 -6.888 -13.775 9.578 1.00 73.40 H new ATOM 0 HB2 LYS A 26 -5.675 -11.090 10.297 1.00 75.43 H new ATOM 0 HB3 LYS A 26 -4.937 -12.398 9.395 1.00 75.43 H new ATOM 0 HG2 LYS A 26 -7.242 -11.749 7.920 1.00 34.03 H new ATOM 0 HG3 LYS A 26 -6.612 -10.202 8.449 1.00 34.03 H new ATOM 0 HD2 LYS A 26 -5.432 -10.527 6.465 1.00 54.31 H new ATOM 0 HD3 LYS A 26 -4.292 -11.133 7.650 1.00 54.31 H new ATOM 0 HE2 LYS A 26 -5.509 -13.448 7.226 1.00 43.53 H new ATOM 0 HE3 LYS A 26 -6.041 -12.686 5.740 1.00 43.53 H new ATOM 0 HZ1 LYS A 26 -3.983 -13.896 5.417 1.00 0.34 H new ATOM 0 HZ2 LYS A 26 -3.723 -12.236 5.173 1.00 0.34 H new ATOM 0 HZ3 LYS A 26 -3.207 -12.974 6.613 1.00 0.34 H new ATOM 390 N GLY A 27 -6.252 -12.177 12.409 1.00 63.42 N ATOM 391 CA GLY A 27 -5.867 -12.394 13.791 1.00 31.42 C ATOM 392 C GLY A 27 -4.467 -11.896 14.089 1.00 40.34 C ATOM 393 O GLY A 27 -4.040 -10.871 13.556 1.00 0.21 O ATOM 0 H GLY A 27 -6.319 -11.198 12.131 1.00 63.42 H new ATOM 0 HA2 GLY A 27 -6.576 -11.888 14.446 1.00 31.42 H new ATOM 0 HA3 GLY A 27 -5.927 -13.458 14.018 1.00 31.42 H new ATOM 397 N ILE A 28 -3.751 -12.620 14.942 1.00 35.22 N ATOM 398 CA ILE A 28 -2.392 -12.245 15.310 1.00 41.43 C ATOM 399 C ILE A 28 -1.535 -12.002 14.072 1.00 51.41 C ATOM 400 O ILE A 28 -1.087 -12.944 13.419 1.00 72.23 O ATOM 401 CB ILE A 28 -1.724 -13.327 16.178 1.00 30.11 C ATOM 402 CG1 ILE A 28 -0.218 -13.076 16.276 1.00 0.44 C ATOM 403 CG2 ILE A 28 -1.999 -14.710 15.606 1.00 54.40 C ATOM 404 CD1 ILE A 28 0.134 -11.655 16.661 1.00 73.50 C ATOM 0 H ILE A 28 -4.090 -13.471 15.392 1.00 35.22 H new ATOM 0 HA ILE A 28 -2.465 -11.323 15.886 1.00 41.43 H new ATOM 0 HB ILE A 28 -2.148 -13.279 17.181 1.00 30.11 H new ATOM 0 HG12 ILE A 28 0.209 -13.759 17.010 1.00 0.44 H new ATOM 0 HG13 ILE A 28 0.244 -13.309 15.317 1.00 0.44 H new ATOM 0 HG21 ILE A 28 -1.520 -15.464 16.231 1.00 54.40 H new ATOM 0 HG22 ILE A 28 -3.074 -14.887 15.583 1.00 54.40 H new ATOM 0 HG23 ILE A 28 -1.600 -14.771 14.594 1.00 54.40 H new ATOM 0 HD11 ILE A 28 1.218 -11.550 16.712 1.00 73.50 H new ATOM 0 HD12 ILE A 28 -0.263 -10.967 15.915 1.00 73.50 H new ATOM 0 HD13 ILE A 28 -0.299 -11.424 17.634 1.00 73.50 H new ATOM 416 N VAL A 29 -1.309 -10.730 13.755 1.00 31.55 N ATOM 417 CA VAL A 29 -0.503 -10.363 12.598 1.00 51.54 C ATOM 418 C VAL A 29 0.278 -9.079 12.857 1.00 55.11 C ATOM 419 O VAL A 29 -0.225 -8.151 13.491 1.00 71.02 O ATOM 420 CB VAL A 29 -1.376 -10.175 11.343 1.00 52.33 C ATOM 421 CG1 VAL A 29 -0.524 -9.748 10.158 1.00 45.14 C ATOM 422 CG2 VAL A 29 -2.139 -11.453 11.028 1.00 23.15 C ATOM 0 H VAL A 29 -1.673 -9.938 14.284 1.00 31.55 H new ATOM 0 HA VAL A 29 0.196 -11.182 12.427 1.00 51.54 H new ATOM 0 HB VAL A 29 -2.101 -9.386 11.542 1.00 52.33 H new ATOM 0 HG11 VAL A 29 -1.158 -9.620 9.281 1.00 45.14 H new ATOM 0 HG12 VAL A 29 -0.028 -8.805 10.388 1.00 45.14 H new ATOM 0 HG13 VAL A 29 0.226 -10.512 9.955 1.00 45.14 H new ATOM 0 HG21 VAL A 29 -2.750 -11.302 10.138 1.00 23.15 H new ATOM 0 HG22 VAL A 29 -1.433 -12.264 10.849 1.00 23.15 H new ATOM 0 HG23 VAL A 29 -2.781 -11.710 11.870 1.00 23.15 H new ATOM 432 N VAL A 30 1.510 -9.032 12.362 1.00 63.22 N ATOM 433 CA VAL A 30 2.361 -7.861 12.538 1.00 22.51 C ATOM 434 C VAL A 30 2.475 -7.064 11.243 1.00 34.55 C ATOM 435 O VAL A 30 2.606 -7.634 10.160 1.00 30.53 O ATOM 436 CB VAL A 30 3.773 -8.259 13.009 1.00 72.35 C ATOM 437 CG1 VAL A 30 4.332 -9.374 12.138 1.00 74.23 C ATOM 438 CG2 VAL A 30 4.697 -7.051 13.000 1.00 10.01 C ATOM 0 H VAL A 30 1.942 -9.792 11.836 1.00 63.22 H new ATOM 0 HA VAL A 30 1.892 -7.241 13.302 1.00 22.51 H new ATOM 0 HB VAL A 30 3.705 -8.629 14.032 1.00 72.35 H new ATOM 0 HG11 VAL A 30 5.330 -9.642 12.486 1.00 74.23 H new ATOM 0 HG12 VAL A 30 3.680 -10.245 12.200 1.00 74.23 H new ATOM 0 HG13 VAL A 30 4.387 -9.035 11.104 1.00 74.23 H new ATOM 0 HG21 VAL A 30 5.690 -7.350 13.335 1.00 10.01 H new ATOM 0 HG22 VAL A 30 4.761 -6.650 11.989 1.00 10.01 H new ATOM 0 HG23 VAL A 30 4.303 -6.286 13.670 1.00 10.01 H new ATOM 448 N VAL A 31 2.423 -5.742 11.363 1.00 43.51 N ATOM 449 CA VAL A 31 2.522 -4.865 10.202 1.00 10.32 C ATOM 450 C VAL A 31 3.351 -3.625 10.519 1.00 52.01 C ATOM 451 O VAL A 31 3.382 -3.160 11.659 1.00 72.12 O ATOM 452 CB VAL A 31 1.130 -4.426 9.710 1.00 32.22 C ATOM 453 CG1 VAL A 31 0.397 -5.595 9.071 1.00 73.54 C ATOM 454 CG2 VAL A 31 0.320 -3.841 10.857 1.00 33.31 C ATOM 0 H VAL A 31 2.313 -5.254 12.252 1.00 43.51 H new ATOM 0 HA VAL A 31 3.014 -5.436 9.415 1.00 10.32 H new ATOM 0 HB VAL A 31 1.258 -3.651 8.954 1.00 32.22 H new ATOM 0 HG11 VAL A 31 -0.584 -5.266 8.729 1.00 73.54 H new ATOM 0 HG12 VAL A 31 0.972 -5.964 8.222 1.00 73.54 H new ATOM 0 HG13 VAL A 31 0.277 -6.394 9.803 1.00 73.54 H new ATOM 0 HG21 VAL A 31 -0.661 -3.536 10.492 1.00 33.31 H new ATOM 0 HG22 VAL A 31 0.199 -4.592 11.637 1.00 33.31 H new ATOM 0 HG23 VAL A 31 0.841 -2.975 11.265 1.00 33.31 H new ATOM 464 N HIS A 32 4.022 -3.093 9.502 1.00 14.31 N ATOM 465 CA HIS A 32 4.851 -1.905 9.672 1.00 52.24 C ATOM 466 C HIS A 32 3.999 -0.640 9.649 1.00 15.51 C ATOM 467 O HIS A 32 2.952 -0.596 9.004 1.00 13.33 O ATOM 468 CB HIS A 32 5.913 -1.838 8.574 1.00 41.30 C ATOM 469 CG HIS A 32 5.362 -1.483 7.228 1.00 54.44 C ATOM 470 ND1 HIS A 32 4.783 -2.407 6.384 1.00 55.22 N ATOM 471 CD2 HIS A 32 5.302 -0.295 6.581 1.00 74.24 C ATOM 472 CE1 HIS A 32 4.392 -1.804 5.275 1.00 12.44 C ATOM 473 NE2 HIS A 32 4.695 -0.521 5.370 1.00 72.53 N ATOM 0 H HIS A 32 4.008 -3.465 8.553 1.00 14.31 H new ATOM 0 HA HIS A 32 5.344 -1.972 10.642 1.00 52.24 H new ATOM 0 HB2 HIS A 32 6.667 -1.103 8.854 1.00 41.30 H new ATOM 0 HB3 HIS A 32 6.417 -2.802 8.508 1.00 41.30 H new ATOM 0 HD2 HIS A 32 5.664 0.654 6.949 1.00 74.24 H new ATOM 0 HE1 HIS A 32 3.908 -2.279 4.434 1.00 12.44 H new ATOM 0 HE2 HIS A 32 4.508 0.186 4.659 1.00 72.53 H new ATOM 481 N GLY A 33 4.454 0.388 10.359 1.00 45.43 N ATOM 482 CA GLY A 33 3.721 1.640 10.407 1.00 22.22 C ATOM 483 C GLY A 33 3.350 2.148 9.028 1.00 31.12 C ATOM 484 O GLY A 33 4.114 1.995 8.076 1.00 11.32 O ATOM 0 H GLY A 33 5.317 0.376 10.902 1.00 45.43 H new ATOM 0 HA2 GLY A 33 2.814 1.504 10.997 1.00 22.22 H new ATOM 0 HA3 GLY A 33 4.324 2.391 10.917 1.00 22.22 H new ATOM 488 N GLY A 34 2.171 2.753 8.920 1.00 51.33 N ATOM 489 CA GLY A 34 1.719 3.275 7.643 1.00 65.42 C ATOM 490 C GLY A 34 0.230 3.087 7.434 1.00 11.10 C ATOM 491 O GLY A 34 -0.584 3.691 8.134 1.00 43.34 O ATOM 0 H GLY A 34 1.521 2.891 9.694 1.00 51.33 H new ATOM 0 HA2 GLY A 34 1.960 4.336 7.582 1.00 65.42 H new ATOM 0 HA3 GLY A 34 2.261 2.778 6.838 1.00 65.42 H new ATOM 495 N CYS A 35 -0.130 2.249 6.468 1.00 64.42 N ATOM 496 CA CYS A 35 -1.531 1.984 6.166 1.00 12.24 C ATOM 497 C CYS A 35 -2.028 0.756 6.923 1.00 30.23 C ATOM 498 O CYS A 35 -3.140 0.747 7.451 1.00 63.10 O ATOM 499 CB CYS A 35 -1.721 1.781 4.662 1.00 55.21 C ATOM 500 SG CYS A 35 -2.746 3.058 3.863 1.00 3.40 S ATOM 0 H CYS A 35 0.531 1.741 5.880 1.00 64.42 H new ATOM 0 HA CYS A 35 -2.115 2.847 6.486 1.00 12.24 H new ATOM 0 HB2 CYS A 35 -0.742 1.763 4.182 1.00 55.21 H new ATOM 0 HB3 CYS A 35 -2.177 0.806 4.493 1.00 55.21 H new ATOM 505 N ALA A 36 -1.196 -0.279 6.972 1.00 64.11 N ATOM 506 CA ALA A 36 -1.549 -1.511 7.666 1.00 64.44 C ATOM 507 C ALA A 36 -1.696 -1.274 9.165 1.00 73.52 C ATOM 508 O ALA A 36 -2.492 -1.936 9.833 1.00 71.01 O ATOM 509 CB ALA A 36 -0.504 -2.585 7.399 1.00 3.24 C ATOM 0 H ALA A 36 -0.272 -0.289 6.539 1.00 64.11 H new ATOM 0 HA ALA A 36 -2.511 -1.852 7.283 1.00 64.44 H new ATOM 0 HB1 ALA A 36 -0.780 -3.500 7.923 1.00 3.24 H new ATOM 0 HB2 ALA A 36 -0.451 -2.783 6.328 1.00 3.24 H new ATOM 0 HB3 ALA A 36 0.468 -2.243 7.754 1.00 3.24 H new ATOM 515 N LEU A 37 -0.925 -0.328 9.688 1.00 20.01 N ATOM 516 CA LEU A 37 -0.970 -0.004 11.110 1.00 65.02 C ATOM 517 C LEU A 37 -2.202 0.831 11.440 1.00 54.34 C ATOM 518 O LEU A 37 -2.895 0.572 12.423 1.00 34.23 O ATOM 519 CB LEU A 37 0.296 0.750 11.521 1.00 23.01 C ATOM 520 CG LEU A 37 0.458 1.024 13.017 1.00 63.03 C ATOM 521 CD1 LEU A 37 1.505 0.099 13.619 1.00 74.14 C ATOM 522 CD2 LEU A 37 0.831 2.480 13.255 1.00 52.12 C ATOM 0 H LEU A 37 -0.261 0.228 9.149 1.00 20.01 H new ATOM 0 HA LEU A 37 -1.027 -0.938 11.669 1.00 65.02 H new ATOM 0 HB2 LEU A 37 1.161 0.180 11.181 1.00 23.01 H new ATOM 0 HB3 LEU A 37 0.314 1.704 10.993 1.00 23.01 H new ATOM 0 HG LEU A 37 -0.495 0.829 13.508 1.00 63.03 H new ATOM 0 HD11 LEU A 37 1.607 0.309 14.684 1.00 74.14 H new ATOM 0 HD12 LEU A 37 1.197 -0.938 13.481 1.00 74.14 H new ATOM 0 HD13 LEU A 37 2.462 0.262 13.124 1.00 74.14 H new ATOM 0 HD21 LEU A 37 0.942 2.657 14.325 1.00 52.12 H new ATOM 0 HD22 LEU A 37 1.772 2.702 12.751 1.00 52.12 H new ATOM 0 HD23 LEU A 37 0.047 3.126 12.860 1.00 52.12 H new ATOM 534 N SER A 38 -2.471 1.834 10.609 1.00 31.22 N ATOM 535 CA SER A 38 -3.620 2.708 10.813 1.00 1.53 C ATOM 536 C SER A 38 -4.921 1.911 10.790 1.00 44.42 C ATOM 537 O SER A 38 -5.753 2.032 11.689 1.00 53.24 O ATOM 538 CB SER A 38 -3.656 3.797 9.739 1.00 51.01 C ATOM 539 OG SER A 38 -3.551 5.087 10.316 1.00 32.01 O ATOM 0 H SER A 38 -1.909 2.061 9.789 1.00 31.22 H new ATOM 0 HA SER A 38 -3.519 3.176 11.792 1.00 1.53 H new ATOM 0 HB2 SER A 38 -2.839 3.643 9.034 1.00 51.01 H new ATOM 0 HB3 SER A 38 -4.584 3.723 9.173 1.00 51.01 H new ATOM 0 HG SER A 38 -3.575 5.765 9.609 1.00 32.01 H new ATOM 545 N LYS A 39 -5.088 1.096 9.754 1.00 35.35 N ATOM 546 CA LYS A 39 -6.286 0.276 9.612 1.00 51.43 C ATOM 547 C LYS A 39 -6.551 -0.527 10.881 1.00 4.43 C ATOM 548 O LYS A 39 -7.658 -0.510 11.418 1.00 14.24 O ATOM 549 CB LYS A 39 -6.142 -0.670 8.418 1.00 71.03 C ATOM 550 CG LYS A 39 -6.050 0.046 7.081 1.00 1.25 C ATOM 551 CD LYS A 39 -5.472 -0.856 6.004 1.00 73.01 C ATOM 552 CE LYS A 39 -4.561 -0.085 5.061 1.00 22.32 C ATOM 553 NZ LYS A 39 -5.001 -0.205 3.644 1.00 44.55 N ATOM 0 H LYS A 39 -4.409 0.986 9.001 1.00 35.35 H new ATOM 0 HA LYS A 39 -7.133 0.941 9.442 1.00 51.43 H new ATOM 0 HB2 LYS A 39 -5.250 -1.281 8.555 1.00 71.03 H new ATOM 0 HB3 LYS A 39 -6.994 -1.349 8.399 1.00 71.03 H new ATOM 0 HG2 LYS A 39 -7.041 0.385 6.780 1.00 1.25 H new ATOM 0 HG3 LYS A 39 -5.428 0.935 7.185 1.00 1.25 H new ATOM 0 HD2 LYS A 39 -4.913 -1.668 6.469 1.00 73.01 H new ATOM 0 HD3 LYS A 39 -6.283 -1.312 5.436 1.00 73.01 H new ATOM 0 HE2 LYS A 39 -4.546 0.966 5.349 1.00 22.32 H new ATOM 0 HE3 LYS A 39 -3.541 -0.456 5.157 1.00 22.32 H new ATOM 0 HZ1 LYS A 39 -4.263 -0.685 3.091 1.00 44.55 H new ATOM 0 HZ2 LYS A 39 -5.881 -0.758 3.599 1.00 44.55 H new ATOM 0 HZ3 LYS A 39 -5.167 0.743 3.251 1.00 44.55 H new ATOM 567 N TYR A 40 -5.527 -1.227 11.357 1.00 70.14 N ATOM 568 CA TYR A 40 -5.650 -2.037 12.563 1.00 64.02 C ATOM 569 C TYR A 40 -6.173 -1.203 13.728 1.00 2.02 C ATOM 570 O TYR A 40 -6.878 -1.708 14.602 1.00 22.12 O ATOM 571 CB TYR A 40 -4.298 -2.653 12.928 1.00 31.13 C ATOM 572 CG TYR A 40 -4.067 -4.014 12.312 1.00 23.43 C ATOM 573 CD1 TYR A 40 -5.000 -5.033 12.461 1.00 63.33 C ATOM 574 CD2 TYR A 40 -2.915 -4.282 11.583 1.00 60.12 C ATOM 575 CE1 TYR A 40 -4.792 -6.279 11.900 1.00 14.13 C ATOM 576 CE2 TYR A 40 -2.700 -5.524 11.018 1.00 70.14 C ATOM 577 CZ TYR A 40 -3.641 -6.519 11.179 1.00 34.23 C ATOM 578 OH TYR A 40 -3.430 -7.758 10.619 1.00 32.21 O ATOM 0 H TYR A 40 -4.603 -1.250 10.926 1.00 70.14 H new ATOM 0 HA TYR A 40 -6.364 -2.836 12.363 1.00 64.02 H new ATOM 0 HB2 TYR A 40 -3.503 -1.979 12.608 1.00 31.13 H new ATOM 0 HB3 TYR A 40 -4.228 -2.738 14.012 1.00 31.13 H new ATOM 0 HD1 TYR A 40 -5.903 -4.848 13.025 1.00 63.33 H new ATOM 0 HD2 TYR A 40 -2.175 -3.506 11.456 1.00 60.12 H new ATOM 0 HE1 TYR A 40 -5.527 -7.060 12.026 1.00 14.13 H new ATOM 0 HE2 TYR A 40 -1.800 -5.715 10.453 1.00 70.14 H new ATOM 0 HH TYR A 40 -2.573 -7.761 10.144 1.00 32.21 H new ATOM 588 N LYS A 41 -5.823 0.079 13.734 1.00 62.22 N ATOM 589 CA LYS A 41 -6.257 0.986 14.789 1.00 1.41 C ATOM 590 C LYS A 41 -7.673 1.489 14.526 1.00 1.00 C ATOM 591 O LYS A 41 -8.391 1.867 15.453 1.00 62.55 O ATOM 592 CB LYS A 41 -5.296 2.172 14.898 1.00 45.11 C ATOM 593 CG LYS A 41 -4.687 2.337 16.280 1.00 55.31 C ATOM 594 CD LYS A 41 -3.851 3.602 16.374 1.00 41.35 C ATOM 595 CE LYS A 41 -4.018 4.283 17.724 1.00 74.44 C ATOM 596 NZ LYS A 41 -3.802 5.753 17.634 1.00 5.23 N ATOM 0 H LYS A 41 -5.239 0.513 13.019 1.00 62.22 H new ATOM 0 HA LYS A 41 -6.254 0.436 15.730 1.00 1.41 H new ATOM 0 HB2 LYS A 41 -4.495 2.048 14.170 1.00 45.11 H new ATOM 0 HB3 LYS A 41 -5.828 3.086 14.633 1.00 45.11 H new ATOM 0 HG2 LYS A 41 -5.480 2.368 17.027 1.00 55.31 H new ATOM 0 HG3 LYS A 41 -4.066 1.471 16.510 1.00 55.31 H new ATOM 0 HD2 LYS A 41 -2.801 3.357 16.216 1.00 41.35 H new ATOM 0 HD3 LYS A 41 -4.141 4.290 15.580 1.00 41.35 H new ATOM 0 HE2 LYS A 41 -5.019 4.086 18.109 1.00 74.44 H new ATOM 0 HE3 LYS A 41 -3.312 3.855 18.436 1.00 74.44 H new ATOM 0 HZ1 LYS A 41 -3.925 6.180 18.574 1.00 5.23 H new ATOM 0 HZ2 LYS A 41 -2.839 5.942 17.291 1.00 5.23 H new ATOM 0 HZ3 LYS A 41 -4.492 6.165 16.974 1.00 5.23 H new ATOM 610 N CYS A 42 -8.069 1.490 13.258 1.00 74.02 N ATOM 611 CA CYS A 42 -9.400 1.945 12.872 1.00 22.23 C ATOM 612 C CYS A 42 -10.438 0.852 13.109 1.00 31.02 C ATOM 613 O CYS A 42 -11.507 1.108 13.664 1.00 64.24 O ATOM 614 CB CYS A 42 -9.412 2.365 11.401 1.00 23.41 C ATOM 615 SG CYS A 42 -10.887 1.817 10.484 1.00 53.43 S ATOM 0 H CYS A 42 -7.487 1.181 12.479 1.00 74.02 H new ATOM 0 HA CYS A 42 -9.656 2.805 13.490 1.00 22.23 H new ATOM 0 HB2 CYS A 42 -9.345 3.451 11.344 1.00 23.41 H new ATOM 0 HB3 CYS A 42 -8.524 1.964 10.912 1.00 23.41 H new ATOM 620 N GLN A 43 -10.115 -0.366 12.685 1.00 1.53 N ATOM 621 CA GLN A 43 -11.020 -1.497 12.851 1.00 2.20 C ATOM 622 C GLN A 43 -11.327 -1.737 14.326 1.00 41.25 C ATOM 623 O GLN A 43 -12.476 -1.968 14.700 1.00 5.15 O ATOM 624 CB GLN A 43 -10.413 -2.757 12.233 1.00 61.44 C ATOM 625 CG GLN A 43 -8.937 -2.941 12.549 1.00 14.52 C ATOM 626 CD GLN A 43 -8.643 -4.272 13.211 1.00 74.40 C ATOM 627 OE1 GLN A 43 -7.895 -4.342 14.186 1.00 30.33 O ATOM 628 NE2 GLN A 43 -9.233 -5.339 12.683 1.00 4.10 N ATOM 0 H GLN A 43 -9.234 -0.594 12.224 1.00 1.53 H new ATOM 0 HA GLN A 43 -11.953 -1.262 12.338 1.00 2.20 H new ATOM 0 HB2 GLN A 43 -10.963 -3.628 12.590 1.00 61.44 H new ATOM 0 HB3 GLN A 43 -10.542 -2.719 11.151 1.00 61.44 H new ATOM 0 HG2 GLN A 43 -8.360 -2.863 11.628 1.00 14.52 H new ATOM 0 HG3 GLN A 43 -8.606 -2.134 13.202 1.00 14.52 H new ATOM 0 HE21 GLN A 43 -9.846 -5.235 11.874 1.00 4.10 H new ATOM 0 HE22 GLN A 43 -9.073 -6.262 13.086 1.00 4.10 H new ATOM 637 N ASN A 44 -10.292 -1.681 15.157 1.00 2.53 N ATOM 638 CA ASN A 44 -10.451 -1.893 16.591 1.00 12.23 C ATOM 639 C ASN A 44 -9.513 -0.987 17.383 1.00 65.31 C ATOM 640 O ASN A 44 -8.458 -1.409 17.858 1.00 2.42 O ATOM 641 CB ASN A 44 -10.183 -3.357 16.944 1.00 31.31 C ATOM 642 CG ASN A 44 -10.982 -4.315 16.081 1.00 25.33 C ATOM 643 OD1 ASN A 44 -12.204 -4.210 15.985 1.00 14.04 O ATOM 644 ND2 ASN A 44 -10.291 -5.257 15.448 1.00 13.23 N ATOM 0 H ASN A 44 -9.334 -1.491 14.862 1.00 2.53 H new ATOM 0 HA ASN A 44 -11.478 -1.644 16.858 1.00 12.23 H new ATOM 0 HB2 ASN A 44 -9.120 -3.567 16.827 1.00 31.31 H new ATOM 0 HB3 ASN A 44 -10.428 -3.526 17.993 1.00 31.31 H new ATOM 0 HD21 ASN A 44 -10.774 -5.931 14.853 1.00 13.23 H new ATOM 0 HD22 ASN A 44 -9.278 -5.306 15.557 1.00 13.23 H new ATOM 651 N PRO A 45 -9.904 0.287 17.529 1.00 2.23 N ATOM 652 CA PRO A 45 -9.112 1.279 18.264 1.00 75.22 C ATOM 653 C PRO A 45 -9.094 1.009 19.765 1.00 51.44 C ATOM 654 O PRO A 45 -8.371 1.665 20.513 1.00 11.04 O ATOM 655 CB PRO A 45 -9.831 2.597 17.966 1.00 40.20 C ATOM 656 CG PRO A 45 -11.234 2.203 17.658 1.00 71.32 C ATOM 657 CD PRO A 45 -11.149 0.858 16.989 1.00 10.44 C ATOM 0 HA PRO A 45 -8.065 1.271 17.961 1.00 75.22 H new ATOM 0 HB2 PRO A 45 -9.788 3.273 18.820 1.00 40.20 H new ATOM 0 HB3 PRO A 45 -9.372 3.117 17.125 1.00 40.20 H new ATOM 0 HG2 PRO A 45 -11.833 2.150 18.567 1.00 71.32 H new ATOM 0 HG3 PRO A 45 -11.710 2.934 17.005 1.00 71.32 H new ATOM 0 HD2 PRO A 45 -12.012 0.236 17.226 1.00 10.44 H new ATOM 0 HD3 PRO A 45 -11.111 0.951 15.904 1.00 10.44 H new ATOM 665 N ASN A 46 -9.894 0.040 20.197 1.00 50.10 N ATOM 666 CA ASN A 46 -9.969 -0.316 21.609 1.00 13.23 C ATOM 667 C ASN A 46 -9.309 -1.667 21.866 1.00 74.34 C ATOM 668 O ASN A 46 -9.018 -2.021 23.009 1.00 61.34 O ATOM 669 CB ASN A 46 -11.428 -0.352 22.071 1.00 63.15 C ATOM 670 CG ASN A 46 -11.581 -0.951 23.455 1.00 34.22 C ATOM 671 OD1 ASN A 46 -11.507 -0.245 24.461 1.00 63.21 O ATOM 672 ND2 ASN A 46 -11.797 -2.260 23.513 1.00 73.24 N ATOM 0 H ASN A 46 -10.499 -0.513 19.590 1.00 50.10 H new ATOM 0 HA ASN A 46 -9.433 0.444 22.178 1.00 13.23 H new ATOM 0 HB2 ASN A 46 -11.832 0.660 22.070 1.00 63.15 H new ATOM 0 HB3 ASN A 46 -12.017 -0.931 21.360 1.00 63.15 H new ATOM 0 HD21 ASN A 46 -11.909 -2.719 24.417 1.00 73.24 H new ATOM 0 HD22 ASN A 46 -11.851 -2.807 22.653 1.00 73.24 H new ATOM 679 N HIS A 47 -9.076 -2.418 20.794 1.00 22.51 N ATOM 680 CA HIS A 47 -8.449 -3.731 20.902 1.00 21.04 C ATOM 681 C HIS A 47 -7.117 -3.638 21.641 1.00 41.44 C ATOM 682 O HIS A 47 -6.583 -2.547 21.839 1.00 23.25 O ATOM 683 CB HIS A 47 -8.235 -4.333 19.514 1.00 65.44 C ATOM 684 CG HIS A 47 -9.188 -5.441 19.187 1.00 14.03 C ATOM 685 ND1 HIS A 47 -8.889 -6.456 18.303 1.00 20.25 N ATOM 686 CD2 HIS A 47 -10.442 -5.690 19.634 1.00 63.33 C ATOM 687 CE1 HIS A 47 -9.917 -7.281 18.219 1.00 55.00 C ATOM 688 NE2 HIS A 47 -10.873 -6.839 19.017 1.00 43.11 N ATOM 0 H HIS A 47 -9.312 -2.140 19.841 1.00 22.51 H new ATOM 0 HA HIS A 47 -9.115 -4.379 21.471 1.00 21.04 H new ATOM 0 HB2 HIS A 47 -8.336 -3.546 18.767 1.00 65.44 H new ATOM 0 HB3 HIS A 47 -7.215 -4.710 19.444 1.00 65.44 H new ATOM 0 HD2 HIS A 47 -10.999 -5.096 20.343 1.00 63.33 H new ATOM 0 HE1 HIS A 47 -9.968 -8.166 17.603 1.00 55.00 H new ATOM 0 HE2 HIS A 47 -11.783 -7.279 19.153 1.00 43.11 H new ATOM 696 N GLU A 48 -6.588 -4.788 22.044 1.00 24.34 N ATOM 697 CA GLU A 48 -5.319 -4.835 22.762 1.00 50.41 C ATOM 698 C GLU A 48 -4.167 -5.146 21.811 1.00 40.32 C ATOM 699 O GLU A 48 -3.952 -6.298 21.433 1.00 51.42 O ATOM 700 CB GLU A 48 -5.375 -5.884 23.874 1.00 65.53 C ATOM 701 CG GLU A 48 -4.465 -5.573 25.051 1.00 71.55 C ATOM 702 CD GLU A 48 -4.416 -6.700 26.064 1.00 73.41 C ATOM 703 OE1 GLU A 48 -3.735 -7.711 25.794 1.00 65.45 O ATOM 704 OE2 GLU A 48 -5.059 -6.572 27.126 1.00 14.14 O ATOM 0 H GLU A 48 -7.018 -5.700 21.886 1.00 24.34 H new ATOM 0 HA GLU A 48 -5.146 -3.855 23.206 1.00 50.41 H new ATOM 0 HB2 GLU A 48 -6.401 -5.968 24.231 1.00 65.53 H new ATOM 0 HB3 GLU A 48 -5.101 -6.855 23.460 1.00 65.53 H new ATOM 0 HG2 GLU A 48 -3.458 -5.375 24.684 1.00 71.55 H new ATOM 0 HG3 GLU A 48 -4.810 -4.663 25.542 1.00 71.55 H new ATOM 711 N LYS A 49 -3.429 -4.110 21.427 1.00 44.13 N ATOM 712 CA LYS A 49 -2.298 -4.270 20.520 1.00 3.04 C ATOM 713 C LYS A 49 -1.233 -5.173 21.134 1.00 64.33 C ATOM 714 O LYS A 49 -0.503 -4.765 22.039 1.00 54.35 O ATOM 715 CB LYS A 49 -1.692 -2.906 20.182 1.00 23.02 C ATOM 716 CG LYS A 49 -0.498 -2.986 19.247 1.00 63.02 C ATOM 717 CD LYS A 49 0.327 -1.710 19.285 1.00 71.31 C ATOM 718 CE LYS A 49 -0.492 -0.504 18.851 1.00 62.22 C ATOM 719 NZ LYS A 49 -0.540 0.543 19.908 1.00 12.04 N ATOM 0 H LYS A 49 -3.594 -3.150 21.730 1.00 44.13 H new ATOM 0 HA LYS A 49 -2.661 -4.736 19.604 1.00 3.04 H new ATOM 0 HB2 LYS A 49 -2.459 -2.280 19.726 1.00 23.02 H new ATOM 0 HB3 LYS A 49 -1.387 -2.414 21.106 1.00 23.02 H new ATOM 0 HG2 LYS A 49 0.128 -3.833 19.527 1.00 63.02 H new ATOM 0 HG3 LYS A 49 -0.843 -3.167 18.229 1.00 63.02 H new ATOM 0 HD2 LYS A 49 0.705 -1.550 20.295 1.00 71.31 H new ATOM 0 HD3 LYS A 49 1.194 -1.816 18.633 1.00 71.31 H new ATOM 0 HE2 LYS A 49 -0.064 -0.083 17.942 1.00 62.22 H new ATOM 0 HE3 LYS A 49 -1.506 -0.822 18.608 1.00 62.22 H new ATOM 0 HZ1 LYS A 49 -1.107 1.348 19.574 1.00 12.04 H new ATOM 0 HZ2 LYS A 49 -0.972 0.149 20.768 1.00 12.04 H new ATOM 0 HZ3 LYS A 49 0.426 0.865 20.122 1.00 12.04 H new ATOM 733 N LEU A 50 -1.147 -6.402 20.635 1.00 2.34 N ATOM 734 CA LEU A 50 -0.169 -7.363 21.133 1.00 0.14 C ATOM 735 C LEU A 50 1.234 -6.763 21.132 1.00 74.32 C ATOM 736 O LEU A 50 1.609 -6.038 20.212 1.00 55.32 O ATOM 737 CB LEU A 50 -0.194 -8.633 20.282 1.00 61.32 C ATOM 738 CG LEU A 50 -1.236 -9.682 20.671 1.00 54.00 C ATOM 739 CD1 LEU A 50 -0.999 -10.169 22.092 1.00 63.32 C ATOM 740 CD2 LEU A 50 -2.642 -9.116 20.527 1.00 4.14 C ATOM 0 H LEU A 50 -1.743 -6.756 19.886 1.00 2.34 H new ATOM 0 HA LEU A 50 -0.435 -7.616 22.159 1.00 0.14 H new ATOM 0 HB2 LEU A 50 -0.365 -8.347 19.244 1.00 61.32 H new ATOM 0 HB3 LEU A 50 0.792 -9.096 20.327 1.00 61.32 H new ATOM 0 HG LEU A 50 -1.137 -10.532 19.996 1.00 54.00 H new ATOM 0 HD11 LEU A 50 -1.750 -10.915 22.351 1.00 63.32 H new ATOM 0 HD12 LEU A 50 -0.006 -10.614 22.163 1.00 63.32 H new ATOM 0 HD13 LEU A 50 -1.070 -9.328 22.782 1.00 63.32 H new ATOM 0 HD21 LEU A 50 -3.371 -9.876 20.808 1.00 4.14 H new ATOM 0 HD22 LEU A 50 -2.753 -8.248 21.177 1.00 4.14 H new ATOM 0 HD23 LEU A 50 -2.810 -8.817 19.492 1.00 4.14 H new ATOM 752 N GLY A 51 2.006 -7.074 22.169 1.00 53.11 N ATOM 753 CA GLY A 51 3.359 -6.559 22.266 1.00 21.24 C ATOM 754 C GLY A 51 4.170 -7.261 23.338 1.00 44.34 C ATOM 755 O GLY A 51 3.657 -7.566 24.414 1.00 23.43 O ATOM 0 H GLY A 51 1.719 -7.673 22.943 1.00 53.11 H new ATOM 0 HA2 GLY A 51 3.858 -6.673 21.304 1.00 21.24 H new ATOM 0 HA3 GLY A 51 3.324 -5.491 22.482 1.00 21.24 H new ATOM 759 N TYR A 52 5.440 -7.518 23.042 1.00 34.14 N ATOM 760 CA TYR A 52 6.322 -8.192 23.987 1.00 25.01 C ATOM 761 C TYR A 52 5.687 -9.479 24.504 1.00 14.22 C ATOM 762 O TYR A 52 5.708 -9.759 25.703 1.00 2.33 O ATOM 763 CB TYR A 52 6.652 -7.266 25.159 1.00 21.11 C ATOM 764 CG TYR A 52 7.779 -7.771 26.031 1.00 2.03 C ATOM 765 CD1 TYR A 52 9.010 -8.109 25.483 1.00 4.03 C ATOM 766 CD2 TYR A 52 7.613 -7.909 27.404 1.00 61.01 C ATOM 767 CE1 TYR A 52 10.043 -8.571 26.276 1.00 35.44 C ATOM 768 CE2 TYR A 52 8.640 -8.369 28.205 1.00 23.30 C ATOM 769 CZ TYR A 52 9.853 -8.700 27.637 1.00 52.45 C ATOM 770 OH TYR A 52 10.879 -9.159 28.430 1.00 10.42 O ATOM 0 H TYR A 52 5.881 -7.270 22.156 1.00 34.14 H new ATOM 0 HA TYR A 52 7.244 -8.448 23.464 1.00 25.01 H new ATOM 0 HB2 TYR A 52 6.917 -6.283 24.771 1.00 21.11 H new ATOM 0 HB3 TYR A 52 5.760 -7.137 25.772 1.00 21.11 H new ATOM 0 HD1 TYR A 52 9.162 -8.009 24.418 1.00 4.03 H new ATOM 0 HD2 TYR A 52 6.665 -7.652 27.852 1.00 61.01 H new ATOM 0 HE1 TYR A 52 10.994 -8.830 25.833 1.00 35.44 H new ATOM 0 HE2 TYR A 52 8.494 -8.469 29.270 1.00 23.30 H new ATOM 0 HH TYR A 52 10.582 -9.190 29.363 1.00 10.42 H new ATOM 780 N THR A 53 5.120 -10.260 23.590 1.00 63.42 N ATOM 781 CA THR A 53 4.478 -11.517 23.951 1.00 35.51 C ATOM 782 C THR A 53 4.858 -12.629 22.979 1.00 15.42 C ATOM 783 O THR A 53 5.302 -12.364 21.862 1.00 62.44 O ATOM 784 CB THR A 53 2.944 -11.377 23.978 1.00 12.31 C ATOM 785 OG1 THR A 53 2.341 -12.643 24.267 1.00 13.11 O ATOM 786 CG2 THR A 53 2.425 -10.854 22.647 1.00 31.10 C ATOM 0 H THR A 53 5.093 -10.044 22.594 1.00 63.42 H new ATOM 0 HA THR A 53 4.830 -11.775 24.950 1.00 35.51 H new ATOM 0 HB THR A 53 2.680 -10.663 24.759 1.00 12.31 H new ATOM 0 HG1 THR A 53 1.366 -12.545 24.284 1.00 13.11 H new ATOM 0 HG21 THR A 53 1.340 -10.763 22.690 1.00 31.10 H new ATOM 0 HG22 THR A 53 2.863 -9.877 22.444 1.00 31.10 H new ATOM 0 HG23 THR A 53 2.700 -11.547 21.852 1.00 31.10 H new ATOM 794 N HIS A 54 4.679 -13.873 23.411 1.00 22.01 N ATOM 795 CA HIS A 54 5.003 -15.025 22.577 1.00 35.44 C ATOM 796 C HIS A 54 4.228 -14.980 21.264 1.00 42.24 C ATOM 797 O HIS A 54 4.625 -15.599 20.277 1.00 20.33 O ATOM 798 CB HIS A 54 4.691 -16.324 23.322 1.00 55.20 C ATOM 799 CG HIS A 54 5.736 -16.705 24.325 1.00 73.34 C ATOM 800 ND1 HIS A 54 5.446 -17.368 25.499 1.00 50.42 N ATOM 801 CD2 HIS A 54 7.076 -16.515 24.322 1.00 32.43 C ATOM 802 CE1 HIS A 54 6.562 -17.567 26.176 1.00 5.03 C ATOM 803 NE2 HIS A 54 7.566 -17.060 25.484 1.00 43.42 N ATOM 0 H HIS A 54 4.312 -14.109 24.333 1.00 22.01 H new ATOM 0 HA HIS A 54 6.069 -14.991 22.351 1.00 35.44 H new ATOM 0 HB2 HIS A 54 3.732 -16.221 23.830 1.00 55.20 H new ATOM 0 HB3 HIS A 54 4.583 -17.131 22.598 1.00 55.20 H new ATOM 0 HD2 HIS A 54 7.652 -16.026 23.550 1.00 32.43 H new ATOM 0 HE1 HIS A 54 6.640 -18.061 27.133 1.00 5.03 H new ATOM 0 HE2 HIS A 54 8.546 -17.071 25.766 1.00 43.42 H new ATOM 811 N GLU A 55 3.122 -14.243 21.259 1.00 12.25 N ATOM 812 CA GLU A 55 2.292 -14.119 20.067 1.00 52.30 C ATOM 813 C GLU A 55 2.898 -13.122 19.084 1.00 50.34 C ATOM 814 O GLU A 55 2.573 -13.128 17.896 1.00 54.51 O ATOM 815 CB GLU A 55 0.876 -13.680 20.447 1.00 21.32 C ATOM 816 CG GLU A 55 0.201 -14.603 21.448 1.00 62.20 C ATOM 817 CD GLU A 55 -0.974 -15.352 20.850 1.00 33.05 C ATOM 818 OE1 GLU A 55 -0.813 -15.936 19.759 1.00 74.04 O ATOM 819 OE2 GLU A 55 -2.055 -15.354 21.476 1.00 54.22 O ATOM 0 H GLU A 55 2.780 -13.723 22.067 1.00 12.25 H new ATOM 0 HA GLU A 55 2.245 -15.096 19.585 1.00 52.30 H new ATOM 0 HB2 GLU A 55 0.916 -12.673 20.863 1.00 21.32 H new ATOM 0 HB3 GLU A 55 0.266 -13.628 19.545 1.00 21.32 H new ATOM 0 HG2 GLU A 55 0.930 -15.320 21.825 1.00 62.20 H new ATOM 0 HG3 GLU A 55 -0.142 -14.019 22.302 1.00 62.20 H new ATOM 826 N CYS A 56 3.781 -12.266 19.587 1.00 51.41 N ATOM 827 CA CYS A 56 4.433 -11.261 18.755 1.00 33.22 C ATOM 828 C CYS A 56 5.734 -11.802 18.169 1.00 53.34 C ATOM 829 O CYS A 56 6.542 -11.048 17.629 1.00 44.25 O ATOM 830 CB CYS A 56 4.714 -9.998 19.571 1.00 4.11 C ATOM 831 SG CYS A 56 3.407 -8.734 19.460 1.00 62.12 S ATOM 0 H CYS A 56 4.062 -12.248 20.567 1.00 51.41 H new ATOM 0 HA CYS A 56 3.761 -11.012 17.934 1.00 33.22 H new ATOM 0 HB2 CYS A 56 4.848 -10.276 20.616 1.00 4.11 H new ATOM 0 HB3 CYS A 56 5.655 -9.563 19.234 1.00 4.11 H new ATOM 836 N GLU A 57 5.927 -13.112 18.279 1.00 32.34 N ATOM 837 CA GLU A 57 7.130 -13.753 17.760 1.00 35.04 C ATOM 838 C GLU A 57 7.359 -13.378 16.299 1.00 14.32 C ATOM 839 O GLU A 57 8.485 -13.102 15.888 1.00 22.03 O ATOM 840 CB GLU A 57 7.024 -15.273 17.897 1.00 32.43 C ATOM 841 CG GLU A 57 7.995 -15.863 18.906 1.00 0.44 C ATOM 842 CD GLU A 57 9.185 -16.534 18.248 1.00 53.41 C ATOM 843 OE1 GLU A 57 9.657 -16.019 17.212 1.00 32.52 O ATOM 844 OE2 GLU A 57 9.643 -17.572 18.768 1.00 65.25 O ATOM 0 H GLU A 57 5.267 -13.750 18.722 1.00 32.34 H new ATOM 0 HA GLU A 57 7.980 -13.401 18.345 1.00 35.04 H new ATOM 0 HB2 GLU A 57 6.007 -15.533 18.190 1.00 32.43 H new ATOM 0 HB3 GLU A 57 7.202 -15.730 16.924 1.00 32.43 H new ATOM 0 HG2 GLU A 57 8.349 -15.073 19.569 1.00 0.44 H new ATOM 0 HG3 GLU A 57 7.471 -16.589 19.527 1.00 0.44 H new ATOM 851 N GLU A 58 6.281 -13.370 15.520 1.00 23.32 N ATOM 852 CA GLU A 58 6.365 -13.030 14.105 1.00 64.43 C ATOM 853 C GLU A 58 6.800 -11.580 13.918 1.00 5.34 C ATOM 854 O GLU A 58 7.391 -11.224 12.899 1.00 53.30 O ATOM 855 CB GLU A 58 5.016 -13.262 13.421 1.00 41.50 C ATOM 856 CG GLU A 58 4.720 -14.725 13.138 1.00 12.30 C ATOM 857 CD GLU A 58 3.482 -14.914 12.282 1.00 24.55 C ATOM 858 OE1 GLU A 58 3.471 -14.416 11.137 1.00 4.24 O ATOM 859 OE2 GLU A 58 2.525 -15.561 12.757 1.00 4.13 O ATOM 0 H GLU A 58 5.341 -13.595 15.845 1.00 23.32 H new ATOM 0 HA GLU A 58 7.113 -13.677 13.646 1.00 64.43 H new ATOM 0 HB2 GLU A 58 4.224 -12.855 14.050 1.00 41.50 H new ATOM 0 HB3 GLU A 58 4.994 -12.708 12.483 1.00 41.50 H new ATOM 0 HG2 GLU A 58 5.577 -15.175 12.636 1.00 12.30 H new ATOM 0 HG3 GLU A 58 4.589 -15.255 14.082 1.00 12.30 H new ATOM 866 N ALA A 59 6.504 -10.747 14.911 1.00 73.02 N ATOM 867 CA ALA A 59 6.865 -9.336 14.858 1.00 52.12 C ATOM 868 C ALA A 59 8.379 -9.155 14.889 1.00 73.15 C ATOM 869 O ALA A 59 8.901 -8.138 14.432 1.00 51.21 O ATOM 870 CB ALA A 59 6.218 -8.582 16.010 1.00 12.11 C ATOM 0 H ALA A 59 6.015 -11.026 15.762 1.00 73.02 H new ATOM 0 HA ALA A 59 6.496 -8.927 13.918 1.00 52.12 H new ATOM 0 HB1 ALA A 59 6.496 -7.529 15.958 1.00 12.11 H new ATOM 0 HB2 ALA A 59 5.134 -8.675 15.942 1.00 12.11 H new ATOM 0 HB3 ALA A 59 6.559 -9.001 16.957 1.00 12.11 H new ATOM 876 N ILE A 60 9.077 -10.147 15.430 1.00 64.22 N ATOM 877 CA ILE A 60 10.531 -10.097 15.519 1.00 4.23 C ATOM 878 C ILE A 60 11.164 -9.997 14.135 1.00 22.54 C ATOM 879 O ILE A 60 12.123 -9.253 13.931 1.00 51.44 O ATOM 880 CB ILE A 60 11.094 -11.335 16.241 1.00 23.41 C ATOM 881 CG1 ILE A 60 10.501 -11.447 17.647 1.00 51.10 C ATOM 882 CG2 ILE A 60 12.613 -11.266 16.305 1.00 32.52 C ATOM 883 CD1 ILE A 60 10.883 -12.722 18.365 1.00 62.32 C ATOM 0 H ILE A 60 8.660 -10.995 15.813 1.00 64.22 H new ATOM 0 HA ILE A 60 10.781 -9.206 16.095 1.00 4.23 H new ATOM 0 HB ILE A 60 10.813 -12.225 15.677 1.00 23.41 H new ATOM 0 HG12 ILE A 60 10.830 -10.593 18.240 1.00 51.10 H new ATOM 0 HG13 ILE A 60 9.415 -11.389 17.580 1.00 51.10 H new ATOM 0 HG21 ILE A 60 12.996 -12.148 16.818 1.00 32.52 H new ATOM 0 HG22 ILE A 60 13.018 -11.230 15.294 1.00 32.52 H new ATOM 0 HG23 ILE A 60 12.914 -10.371 16.849 1.00 32.52 H new ATOM 0 HD11 ILE A 60 10.427 -12.733 19.355 1.00 62.32 H new ATOM 0 HD12 ILE A 60 10.530 -13.581 17.794 1.00 62.32 H new ATOM 0 HD13 ILE A 60 11.967 -12.773 18.464 1.00 62.32 H new ATOM 895 N LYS A 61 10.620 -10.752 13.187 1.00 63.33 N ATOM 896 CA LYS A 61 11.128 -10.748 11.820 1.00 24.20 C ATOM 897 C LYS A 61 10.521 -9.602 11.017 1.00 32.41 C ATOM 898 O LYS A 61 11.194 -8.984 10.194 1.00 72.24 O ATOM 899 CB LYS A 61 10.822 -12.083 11.136 1.00 3.33 C ATOM 900 CG LYS A 61 9.354 -12.468 11.184 1.00 12.11 C ATOM 901 CD LYS A 61 9.083 -13.733 10.387 1.00 52.43 C ATOM 902 CE LYS A 61 9.145 -13.472 8.890 1.00 52.44 C ATOM 903 NZ LYS A 61 10.446 -13.899 8.306 1.00 43.25 N ATOM 0 H LYS A 61 9.827 -11.375 13.340 1.00 63.33 H new ATOM 0 HA LYS A 61 12.208 -10.607 11.861 1.00 24.20 H new ATOM 0 HB2 LYS A 61 11.141 -12.030 10.095 1.00 3.33 H new ATOM 0 HB3 LYS A 61 11.411 -12.868 11.610 1.00 3.33 H new ATOM 0 HG2 LYS A 61 9.050 -12.617 12.220 1.00 12.11 H new ATOM 0 HG3 LYS A 61 8.750 -11.651 10.789 1.00 12.11 H new ATOM 0 HD2 LYS A 61 9.813 -14.497 10.655 1.00 52.43 H new ATOM 0 HD3 LYS A 61 8.100 -14.126 10.649 1.00 52.43 H new ATOM 0 HE2 LYS A 61 8.333 -14.004 8.395 1.00 52.44 H new ATOM 0 HE3 LYS A 61 8.993 -12.410 8.700 1.00 52.44 H new ATOM 0 HZ1 LYS A 61 10.740 -13.218 7.577 1.00 43.25 H new ATOM 0 HZ2 LYS A 61 11.167 -13.937 9.055 1.00 43.25 H new ATOM 0 HZ3 LYS A 61 10.342 -14.841 7.877 1.00 43.25 H new ATOM 917 N ASN A 62 9.245 -9.324 11.264 1.00 31.21 N ATOM 918 CA ASN A 62 8.547 -8.252 10.564 1.00 2.42 C ATOM 919 C ASN A 62 9.159 -6.895 10.900 1.00 43.13 C ATOM 920 O ASN A 62 9.442 -6.093 10.010 1.00 13.01 O ATOM 921 CB ASN A 62 7.062 -8.258 10.930 1.00 55.32 C ATOM 922 CG ASN A 62 6.203 -7.592 9.872 1.00 70.13 C ATOM 923 OD1 ASN A 62 5.514 -8.263 9.103 1.00 63.02 O ATOM 924 ND2 ASN A 62 6.241 -6.265 9.828 1.00 33.40 N ATOM 0 H ASN A 62 8.674 -9.826 11.943 1.00 31.21 H new ATOM 0 HA ASN A 62 8.651 -8.423 9.493 1.00 2.42 H new ATOM 0 HB2 ASN A 62 6.729 -9.287 11.070 1.00 55.32 H new ATOM 0 HB3 ASN A 62 6.923 -7.746 11.882 1.00 55.32 H new ATOM 0 HD21 ASN A 62 5.685 -5.761 9.137 1.00 33.40 H new ATOM 0 HD22 ASN A 62 6.826 -5.749 10.485 1.00 33.40 H new ATOM 931 N ALA A 63 9.362 -6.646 12.189 1.00 11.14 N ATOM 932 CA ALA A 63 9.943 -5.388 12.643 1.00 72.25 C ATOM 933 C ALA A 63 11.465 -5.424 12.557 1.00 31.20 C ATOM 934 O ALA A 63 12.086 -6.487 12.566 1.00 23.00 O ATOM 935 CB ALA A 63 9.499 -5.085 14.066 1.00 42.51 C ATOM 0 H ALA A 63 9.133 -7.299 12.938 1.00 11.14 H new ATOM 0 HA ALA A 63 9.587 -4.594 11.987 1.00 72.25 H new ATOM 0 HB1 ALA A 63 9.940 -4.143 14.392 1.00 42.51 H new ATOM 0 HB2 ALA A 63 8.412 -5.007 14.099 1.00 42.51 H new ATOM 0 HB3 ALA A 63 9.826 -5.887 14.728 1.00 42.51 H new