USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 483 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 18 LYS NZ :NH3+ 166:sc= 1.29 (180deg=1.24) USER MOD Set 1.2: A 66 GLN :FLIP amide:sc= -0.0225 F(o=0.66,f=1.3) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 4 ASN : amide:sc= -0.173 K(o=-0.17,f=-3.7!) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0837 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl 139:sc= -1.23 (180deg=-2.25) USER MOD Single : A 21 ASN : amide:sc= -0.112 K(o=-0.11,f=-12!) USER MOD Single : A 22 HIS : no HD1:sc= -0.0272 X(o=-0.027,f=-0.18) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot -122:sc= 1.42 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.202 K(o=-0.2,f=-2.9!) USER MOD Single : A 40 HIS : no HD1:sc= -0.279 K(o=-0.28,f=-1.2) USER MOD Single : A 52 GLN : amide:sc= -0.216 K(o=-0.22,f=-1.4) USER MOD Single : A 53 HIS : no HE2:sc= 0.29 K(o=0.29,f=-6.5!) USER MOD Single : A 55 ASN : amide:sc= -0.392 K(o=-0.39,f=-3.5!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 SER OG : rot 51:sc= 0.209 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -5.666 0.271 -11.720 1.00 2.44 N ATOM 2 CA SER A 1 -4.600 1.257 -12.046 1.00 61.03 C ATOM 3 C SER A 1 -4.012 0.992 -13.438 1.00 4.12 C ATOM 4 O SER A 1 -3.168 0.113 -13.608 1.00 61.12 O ATOM 5 CB SER A 1 -3.485 1.209 -10.988 1.00 1.13 C ATOM 6 OG SER A 1 -2.459 2.154 -11.258 1.00 44.12 O ATOM 0 H1 SER A 1 -6.047 0.472 -10.774 1.00 2.44 H new ATOM 0 H2 SER A 1 -6.430 0.340 -12.423 1.00 2.44 H new ATOM 0 H3 SER A 1 -5.267 -0.689 -11.736 1.00 2.44 H new ATOM 0 HA SER A 1 -5.049 2.250 -12.046 1.00 61.03 H new ATOM 0 HB2 SER A 1 -3.910 1.405 -10.004 1.00 1.13 H new ATOM 0 HB3 SER A 1 -3.057 0.207 -10.957 1.00 1.13 H new ATOM 0 HG SER A 1 -1.769 2.095 -10.564 1.00 44.12 H new ATOM 14 N ASP A 2 -4.481 1.741 -14.435 1.00 0.00 N ATOM 15 CA ASP A 2 -4.005 1.593 -15.818 1.00 43.33 C ATOM 16 C ASP A 2 -2.568 2.117 -15.994 1.00 13.31 C ATOM 17 O ASP A 2 -2.061 2.879 -15.166 1.00 20.51 O ATOM 18 CB ASP A 2 -4.945 2.339 -16.772 1.00 24.13 C ATOM 19 CG ASP A 2 -6.355 1.773 -16.768 1.00 14.03 C ATOM 20 OD1 ASP A 2 -7.021 1.826 -15.712 1.00 55.22 O ATOM 21 OD2 ASP A 2 -6.805 1.271 -17.819 1.00 14.13 O ATOM 0 H ASP A 2 -5.194 2.461 -14.314 1.00 0.00 H new ATOM 0 HA ASP A 2 -4.001 0.528 -16.052 1.00 43.33 H new ATOM 0 HB2 ASP A 2 -4.980 3.392 -16.492 1.00 24.13 H new ATOM 0 HB3 ASP A 2 -4.542 2.292 -17.784 1.00 24.13 H new ATOM 26 N VAL A 3 -1.916 1.698 -17.079 1.00 3.13 N ATOM 27 CA VAL A 3 -0.567 2.176 -17.409 1.00 64.44 C ATOM 28 C VAL A 3 -0.593 3.655 -17.823 1.00 63.55 C ATOM 29 O VAL A 3 -1.297 4.034 -18.761 1.00 45.33 O ATOM 30 CB VAL A 3 0.064 1.340 -18.554 1.00 50.20 C ATOM 31 CG1 VAL A 3 1.468 1.845 -18.892 1.00 62.43 C ATOM 32 CG2 VAL A 3 0.099 -0.142 -18.186 1.00 24.01 C ATOM 0 H VAL A 3 -2.298 1.028 -17.747 1.00 3.13 H new ATOM 0 HA VAL A 3 0.040 2.063 -16.511 1.00 64.44 H new ATOM 0 HB VAL A 3 -0.560 1.459 -19.440 1.00 50.20 H new ATOM 0 HG11 VAL A 3 1.887 1.242 -19.697 1.00 62.43 H new ATOM 0 HG12 VAL A 3 1.414 2.886 -19.209 1.00 62.43 H new ATOM 0 HG13 VAL A 3 2.105 1.767 -18.011 1.00 62.43 H new ATOM 0 HG21 VAL A 3 0.545 -0.709 -19.003 1.00 24.01 H new ATOM 0 HG22 VAL A 3 0.693 -0.279 -17.282 1.00 24.01 H new ATOM 0 HG23 VAL A 3 -0.916 -0.497 -18.010 1.00 24.01 H new ATOM 42 N ASN A 4 0.178 4.486 -17.122 1.00 41.30 N ATOM 43 CA ASN A 4 0.210 5.927 -17.398 1.00 63.02 C ATOM 44 C ASN A 4 1.480 6.570 -16.808 1.00 52.21 C ATOM 45 O ASN A 4 2.176 5.956 -15.996 1.00 22.51 O ATOM 46 CB ASN A 4 -1.058 6.594 -16.829 1.00 4.21 C ATOM 47 CG ASN A 4 -1.191 8.053 -17.232 1.00 21.33 C ATOM 48 OD1 ASN A 4 -0.684 8.472 -18.267 1.00 13.43 O ATOM 49 ND2 ASN A 4 -1.878 8.837 -16.426 1.00 1.34 N ATOM 0 H ASN A 4 0.788 4.190 -16.360 1.00 41.30 H new ATOM 0 HA ASN A 4 0.233 6.078 -18.477 1.00 63.02 H new ATOM 0 HB2 ASN A 4 -1.936 6.046 -17.172 1.00 4.21 H new ATOM 0 HB3 ASN A 4 -1.043 6.523 -15.741 1.00 4.21 H new ATOM 0 HD21 ASN A 4 -2.000 9.823 -16.656 1.00 1.34 H new ATOM 0 HD22 ASN A 4 -2.287 8.458 -15.572 1.00 1.34 H new ATOM 56 N GLU A 5 1.789 7.799 -17.230 1.00 33.54 N ATOM 57 CA GLU A 5 2.971 8.516 -16.731 1.00 15.42 C ATOM 58 C GLU A 5 2.776 8.951 -15.270 1.00 3.43 C ATOM 59 O GLU A 5 1.666 8.908 -14.736 1.00 64.33 O ATOM 60 CB GLU A 5 3.261 9.751 -17.596 1.00 51.14 C ATOM 61 CG GLU A 5 3.287 9.476 -19.094 1.00 14.21 C ATOM 62 CD GLU A 5 3.616 10.714 -19.915 1.00 1.44 C ATOM 63 OE1 GLU A 5 4.614 11.394 -19.603 1.00 21.35 O ATOM 64 OE2 GLU A 5 2.883 11.012 -20.883 1.00 44.14 O ATOM 0 H GLU A 5 1.240 8.319 -17.914 1.00 33.54 H new ATOM 0 HA GLU A 5 3.818 7.832 -16.786 1.00 15.42 H new ATOM 0 HB2 GLU A 5 2.505 10.509 -17.391 1.00 51.14 H new ATOM 0 HB3 GLU A 5 4.222 10.170 -17.299 1.00 51.14 H new ATOM 0 HG2 GLU A 5 4.024 8.700 -19.304 1.00 14.21 H new ATOM 0 HG3 GLU A 5 2.317 9.087 -19.404 1.00 14.21 H new ATOM 71 N CYS A 6 3.849 9.408 -14.635 1.00 44.20 N ATOM 72 CA CYS A 6 3.784 9.844 -13.234 1.00 14.12 C ATOM 73 C CYS A 6 3.247 11.278 -13.094 1.00 31.11 C ATOM 74 O CYS A 6 3.522 11.960 -12.107 1.00 22.41 O ATOM 75 CB CYS A 6 5.162 9.734 -12.580 1.00 20.20 C ATOM 76 SG CYS A 6 6.470 10.711 -13.383 1.00 70.12 S ATOM 0 H CYS A 6 4.773 9.488 -15.060 1.00 44.20 H new ATOM 0 HA CYS A 6 3.084 9.182 -12.723 1.00 14.12 H new ATOM 0 HB2 CYS A 6 5.081 10.048 -11.539 1.00 20.20 H new ATOM 0 HB3 CYS A 6 5.463 8.686 -12.574 1.00 20.20 H new ATOM 81 N LEU A 7 2.451 11.726 -14.072 1.00 51.35 N ATOM 82 CA LEU A 7 1.810 13.049 -14.004 1.00 32.33 C ATOM 83 C LEU A 7 0.519 12.990 -13.164 1.00 23.35 C ATOM 84 O LEU A 7 -0.169 13.994 -12.983 1.00 30.31 O ATOM 85 CB LEU A 7 1.498 13.588 -15.420 1.00 4.43 C ATOM 86 CG LEU A 7 0.214 13.054 -16.095 1.00 62.51 C ATOM 87 CD1 LEU A 7 -0.063 13.812 -17.390 1.00 71.05 C ATOM 88 CD2 LEU A 7 0.299 11.556 -16.368 1.00 42.03 C ATOM 0 H LEU A 7 2.235 11.197 -14.917 1.00 51.35 H new ATOM 0 HA LEU A 7 2.510 13.731 -13.521 1.00 32.33 H new ATOM 0 HB2 LEU A 7 1.427 14.674 -15.363 1.00 4.43 H new ATOM 0 HB3 LEU A 7 2.344 13.357 -16.067 1.00 4.43 H new ATOM 0 HG LEU A 7 -0.612 13.218 -15.403 1.00 62.51 H new ATOM 0 HD11 LEU A 7 -0.970 13.423 -17.852 1.00 71.05 H new ATOM 0 HD12 LEU A 7 -0.193 14.872 -17.171 1.00 71.05 H new ATOM 0 HD13 LEU A 7 0.776 13.683 -18.074 1.00 71.05 H new ATOM 0 HD21 LEU A 7 -0.623 11.220 -16.843 1.00 42.03 H new ATOM 0 HD22 LEU A 7 1.142 11.354 -17.029 1.00 42.03 H new ATOM 0 HD23 LEU A 7 0.439 11.022 -15.428 1.00 42.03 H new ATOM 100 N THR A 8 0.201 11.796 -12.662 1.00 55.23 N ATOM 101 CA THR A 8 -1.002 11.576 -11.844 1.00 54.33 C ATOM 102 C THR A 8 -0.997 12.420 -10.560 1.00 30.22 C ATOM 103 O THR A 8 0.055 12.827 -10.065 1.00 53.11 O ATOM 104 CB THR A 8 -1.152 10.082 -11.457 1.00 21.41 C ATOM 105 OG1 THR A 8 -2.285 9.899 -10.590 1.00 20.40 O ATOM 106 CG2 THR A 8 0.109 9.560 -10.769 1.00 41.11 C ATOM 0 H THR A 8 0.763 10.957 -12.807 1.00 55.23 H new ATOM 0 HA THR A 8 -1.846 11.885 -12.461 1.00 54.33 H new ATOM 0 HB THR A 8 -1.305 9.516 -12.376 1.00 21.41 H new ATOM 0 HG1 THR A 8 -2.368 8.951 -10.356 1.00 20.40 H new ATOM 0 HG21 THR A 8 -0.026 8.510 -10.510 1.00 41.11 H new ATOM 0 HG22 THR A 8 0.959 9.661 -11.443 1.00 41.11 H new ATOM 0 HG23 THR A 8 0.294 10.137 -9.863 1.00 41.11 H new ATOM 114 N ILE A 9 -2.186 12.669 -10.022 1.00 10.32 N ATOM 115 CA ILE A 9 -2.335 13.428 -8.780 1.00 75.33 C ATOM 116 C ILE A 9 -1.921 12.570 -7.568 1.00 41.12 C ATOM 117 O ILE A 9 -2.215 11.375 -7.527 1.00 21.01 O ATOM 118 CB ILE A 9 -3.806 13.905 -8.604 1.00 52.44 C ATOM 119 CG1 ILE A 9 -4.237 14.781 -9.797 1.00 42.02 C ATOM 120 CG2 ILE A 9 -3.999 14.658 -7.286 1.00 50.04 C ATOM 121 CD1 ILE A 9 -3.391 16.025 -9.985 1.00 62.53 C ATOM 0 H ILE A 9 -3.068 12.355 -10.428 1.00 10.32 H new ATOM 0 HA ILE A 9 -1.683 14.300 -8.837 1.00 75.33 H new ATOM 0 HB ILE A 9 -4.440 13.019 -8.574 1.00 52.44 H new ATOM 0 HG12 ILE A 9 -4.194 14.184 -10.708 1.00 42.02 H new ATOM 0 HG13 ILE A 9 -5.277 15.078 -9.660 1.00 42.02 H new ATOM 0 HG21 ILE A 9 -5.038 14.976 -7.197 1.00 50.04 H new ATOM 0 HG22 ILE A 9 -3.748 14.002 -6.452 1.00 50.04 H new ATOM 0 HG23 ILE A 9 -3.349 15.533 -7.268 1.00 50.04 H new ATOM 0 HD11 ILE A 9 -3.757 16.588 -10.844 1.00 62.53 H new ATOM 0 HD12 ILE A 9 -3.453 16.646 -9.091 1.00 62.53 H new ATOM 0 HD13 ILE A 9 -2.354 15.737 -10.156 1.00 62.53 H new ATOM 133 N PRO A 10 -1.195 13.153 -6.585 1.00 54.12 N ATOM 134 CA PRO A 10 -0.829 12.445 -5.343 1.00 14.24 C ATOM 135 C PRO A 10 -2.052 11.909 -4.573 1.00 70.54 C ATOM 136 O PRO A 10 -2.486 12.495 -3.579 1.00 54.43 O ATOM 137 CB PRO A 10 -0.093 13.513 -4.519 1.00 75.22 C ATOM 138 CG PRO A 10 0.395 14.496 -5.527 1.00 10.15 C ATOM 139 CD PRO A 10 -0.643 14.520 -6.617 1.00 40.12 C ATOM 0 HA PRO A 10 -0.227 11.560 -5.551 1.00 14.24 H new ATOM 0 HB2 PRO A 10 -0.759 13.984 -3.796 1.00 75.22 H new ATOM 0 HB3 PRO A 10 0.733 13.079 -3.956 1.00 75.22 H new ATOM 0 HG2 PRO A 10 0.517 15.484 -5.082 1.00 10.15 H new ATOM 0 HG3 PRO A 10 1.368 14.201 -5.921 1.00 10.15 H new ATOM 0 HD2 PRO A 10 -1.411 15.269 -6.425 1.00 40.12 H new ATOM 0 HD3 PRO A 10 -0.204 14.755 -7.587 1.00 40.12 H new ATOM 147 N GLU A 11 -2.609 10.797 -5.056 1.00 31.01 N ATOM 148 CA GLU A 11 -3.765 10.158 -4.416 1.00 3.32 C ATOM 149 C GLU A 11 -3.344 9.303 -3.216 1.00 63.51 C ATOM 150 O GLU A 11 -4.176 8.680 -2.570 1.00 21.52 O ATOM 151 CB GLU A 11 -4.518 9.292 -5.429 1.00 60.24 C ATOM 152 CG GLU A 11 -5.051 10.066 -6.627 1.00 4.15 C ATOM 153 CD GLU A 11 -5.814 9.177 -7.591 1.00 24.53 C ATOM 154 OE1 GLU A 11 -5.179 8.579 -8.485 1.00 34.13 O ATOM 155 OE2 GLU A 11 -7.049 9.062 -7.449 1.00 12.15 O ATOM 0 H GLU A 11 -2.278 10.317 -5.893 1.00 31.01 H new ATOM 0 HA GLU A 11 -4.421 10.950 -4.054 1.00 3.32 H new ATOM 0 HB2 GLU A 11 -3.853 8.505 -5.784 1.00 60.24 H new ATOM 0 HB3 GLU A 11 -5.351 8.802 -4.925 1.00 60.24 H new ATOM 0 HG2 GLU A 11 -5.704 10.866 -6.279 1.00 4.15 H new ATOM 0 HG3 GLU A 11 -4.220 10.538 -7.151 1.00 4.15 H new ATOM 162 N ALA A 12 -2.046 9.262 -2.948 1.00 43.44 N ATOM 163 CA ALA A 12 -1.513 8.583 -1.765 1.00 12.40 C ATOM 164 C ALA A 12 -1.426 9.554 -0.578 1.00 73.01 C ATOM 165 O ALA A 12 -1.640 10.761 -0.731 1.00 23.32 O ATOM 166 CB ALA A 12 -0.141 7.990 -2.076 1.00 4.30 C ATOM 0 H ALA A 12 -1.334 9.694 -3.537 1.00 43.44 H new ATOM 0 HA ALA A 12 -2.190 7.773 -1.492 1.00 12.40 H new ATOM 0 HB1 ALA A 12 0.247 7.487 -1.190 1.00 4.30 H new ATOM 0 HB2 ALA A 12 -0.231 7.272 -2.891 1.00 4.30 H new ATOM 0 HB3 ALA A 12 0.542 8.787 -2.369 1.00 4.30 H new ATOM 172 N CYS A 13 -1.098 9.035 0.598 1.00 65.01 N ATOM 173 CA CYS A 13 -0.960 9.880 1.790 1.00 65.35 C ATOM 174 C CYS A 13 0.517 10.233 2.018 1.00 54.43 C ATOM 175 O CYS A 13 1.392 9.370 1.947 1.00 12.32 O ATOM 176 CB CYS A 13 -1.532 9.160 3.020 1.00 61.54 C ATOM 177 SG CYS A 13 -3.338 8.890 2.956 1.00 71.00 S ATOM 0 H CYS A 13 -0.923 8.043 0.758 1.00 65.01 H new ATOM 0 HA CYS A 13 -1.520 10.802 1.635 1.00 65.35 H new ATOM 0 HB2 CYS A 13 -1.035 8.196 3.126 1.00 61.54 H new ATOM 0 HB3 CYS A 13 -1.294 9.741 3.911 1.00 61.54 H new ATOM 182 N LYS A 14 0.786 11.504 2.312 1.00 5.22 N ATOM 183 CA LYS A 14 2.160 12.017 2.333 1.00 12.41 C ATOM 184 C LYS A 14 2.924 11.549 3.581 1.00 62.52 C ATOM 185 O LYS A 14 2.542 11.850 4.712 1.00 52.13 O ATOM 186 CB LYS A 14 2.141 13.552 2.250 1.00 4.53 C ATOM 187 CG LYS A 14 3.513 14.183 2.032 1.00 32.20 C ATOM 188 CD LYS A 14 3.419 15.704 1.889 1.00 21.52 C ATOM 189 CE LYS A 14 4.778 16.331 1.607 1.00 31.33 C ATOM 190 NZ LYS A 14 4.690 17.808 1.457 1.00 31.34 N ATOM 0 H LYS A 14 0.074 12.198 2.539 1.00 5.22 H new ATOM 0 HA LYS A 14 2.686 11.616 1.467 1.00 12.41 H new ATOM 0 HB2 LYS A 14 1.482 13.853 1.436 1.00 4.53 H new ATOM 0 HB3 LYS A 14 1.713 13.949 3.170 1.00 4.53 H new ATOM 0 HG2 LYS A 14 4.165 13.936 2.870 1.00 32.20 H new ATOM 0 HG3 LYS A 14 3.970 13.761 1.137 1.00 32.20 H new ATOM 0 HD2 LYS A 14 2.730 15.951 1.081 1.00 21.52 H new ATOM 0 HD3 LYS A 14 3.005 16.130 2.803 1.00 21.52 H new ATOM 0 HE2 LYS A 14 5.464 16.089 2.419 1.00 31.33 H new ATOM 0 HE3 LYS A 14 5.195 15.898 0.698 1.00 31.33 H new ATOM 0 HZ1 LYS A 14 5.636 18.195 1.266 1.00 31.34 H new ATOM 0 HZ2 LYS A 14 4.056 18.039 0.666 1.00 31.34 H new ATOM 0 HZ3 LYS A 14 4.316 18.224 2.334 1.00 31.34 H new ATOM 204 N GLY A 15 4.014 10.813 3.360 1.00 52.10 N ATOM 205 CA GLY A 15 4.784 10.251 4.466 1.00 74.43 C ATOM 206 C GLY A 15 4.148 8.988 5.047 1.00 21.13 C ATOM 207 O GLY A 15 4.684 8.388 5.982 1.00 45.53 O ATOM 0 H GLY A 15 4.380 10.594 2.433 1.00 52.10 H new ATOM 0 HA2 GLY A 15 5.792 10.019 4.121 1.00 74.43 H new ATOM 0 HA3 GLY A 15 4.881 10.999 5.253 1.00 74.43 H new ATOM 211 N GLU A 16 3.020 8.578 4.466 1.00 45.11 N ATOM 212 CA GLU A 16 2.228 7.443 4.960 1.00 34.31 C ATOM 213 C GLU A 16 2.115 6.335 3.898 1.00 33.21 C ATOM 214 O GLU A 16 2.394 6.557 2.720 1.00 35.12 O ATOM 215 CB GLU A 16 0.831 7.922 5.378 1.00 53.14 C ATOM 216 CG GLU A 16 0.851 9.012 6.447 1.00 24.52 C ATOM 217 CD GLU A 16 -0.539 9.520 6.796 1.00 71.41 C ATOM 218 OE1 GLU A 16 -1.064 10.385 6.064 1.00 22.12 O ATOM 219 OE2 GLU A 16 -1.119 9.052 7.801 1.00 64.22 O ATOM 0 H GLU A 16 2.626 9.023 3.637 1.00 45.11 H new ATOM 0 HA GLU A 16 2.739 7.024 5.827 1.00 34.31 H new ATOM 0 HB2 GLU A 16 0.307 8.297 4.499 1.00 53.14 H new ATOM 0 HB3 GLU A 16 0.261 7.071 5.750 1.00 53.14 H new ATOM 0 HG2 GLU A 16 1.327 8.623 7.347 1.00 24.52 H new ATOM 0 HG3 GLU A 16 1.461 9.846 6.098 1.00 24.52 H new ATOM 226 N MET A 17 1.710 5.141 4.320 1.00 72.11 N ATOM 227 CA MET A 17 1.661 3.975 3.429 1.00 32.11 C ATOM 228 C MET A 17 0.298 3.848 2.721 1.00 43.41 C ATOM 229 O MET A 17 -0.750 4.101 3.313 1.00 55.11 O ATOM 230 CB MET A 17 1.948 2.705 4.238 1.00 64.34 C ATOM 231 CG MET A 17 3.315 2.706 4.914 1.00 0.44 C ATOM 232 SD MET A 17 3.547 1.299 6.016 1.00 15.24 S ATOM 233 CE MET A 17 3.217 -0.060 4.899 1.00 15.51 C ATOM 0 H MET A 17 1.409 4.950 5.276 1.00 72.11 H new ATOM 0 HA MET A 17 2.419 4.108 2.658 1.00 32.11 H new ATOM 0 HB2 MET A 17 1.176 2.587 4.999 1.00 64.34 H new ATOM 0 HB3 MET A 17 1.879 1.841 3.578 1.00 64.34 H new ATOM 0 HG2 MET A 17 4.093 2.697 4.151 1.00 0.44 H new ATOM 0 HG3 MET A 17 3.435 3.630 5.480 1.00 0.44 H new ATOM 0 HE1 MET A 17 3.932 -0.862 5.081 1.00 15.51 H new ATOM 0 HE2 MET A 17 2.205 -0.430 5.065 1.00 15.51 H new ATOM 0 HE3 MET A 17 3.313 0.284 3.869 1.00 15.51 H new ATOM 243 N LYS A 18 0.324 3.452 1.446 1.00 30.32 N ATOM 244 CA LYS A 18 -0.901 3.311 0.639 1.00 31.43 C ATOM 245 C LYS A 18 -1.219 1.832 0.340 1.00 43.52 C ATOM 246 O LYS A 18 -0.504 1.169 -0.418 1.00 50.33 O ATOM 247 CB LYS A 18 -0.762 4.095 -0.679 1.00 63.44 C ATOM 248 CG LYS A 18 -1.974 3.976 -1.606 1.00 74.23 C ATOM 249 CD LYS A 18 -1.723 4.633 -2.966 1.00 54.30 C ATOM 250 CE LYS A 18 -2.913 4.468 -3.911 1.00 10.24 C ATOM 251 NZ LYS A 18 -2.602 4.920 -5.295 1.00 71.45 N ATOM 0 H LYS A 18 1.182 3.221 0.944 1.00 30.32 H new ATOM 0 HA LYS A 18 -1.728 3.720 1.219 1.00 31.43 H new ATOM 0 HB2 LYS A 18 -0.596 5.147 -0.448 1.00 63.44 H new ATOM 0 HB3 LYS A 18 0.123 3.742 -1.208 1.00 63.44 H new ATOM 0 HG2 LYS A 18 -2.217 2.923 -1.751 1.00 74.23 H new ATOM 0 HG3 LYS A 18 -2.839 4.441 -1.133 1.00 74.23 H new ATOM 0 HD2 LYS A 18 -1.518 5.694 -2.824 1.00 54.30 H new ATOM 0 HD3 LYS A 18 -0.835 4.195 -3.422 1.00 54.30 H new ATOM 0 HE2 LYS A 18 -3.215 3.421 -3.932 1.00 10.24 H new ATOM 0 HE3 LYS A 18 -3.760 5.036 -3.527 1.00 10.24 H new ATOM 0 HZ1 LYS A 18 -3.337 4.577 -5.946 1.00 71.45 H new ATOM 0 HZ2 LYS A 18 -2.572 5.959 -5.322 1.00 71.45 H new ATOM 0 HZ3 LYS A 18 -1.679 4.540 -5.585 1.00 71.45 H new ATOM 265 N CYS A 19 -2.294 1.327 0.943 1.00 70.14 N ATOM 266 CA CYS A 19 -2.753 -0.053 0.713 1.00 52.35 C ATOM 267 C CYS A 19 -4.069 -0.059 -0.077 1.00 22.54 C ATOM 268 O CYS A 19 -5.083 0.460 0.390 1.00 41.04 O ATOM 269 CB CYS A 19 -2.966 -0.782 2.046 1.00 13.54 C ATOM 270 SG CYS A 19 -1.506 -0.798 3.144 1.00 13.24 S ATOM 0 H CYS A 19 -2.871 1.853 1.600 1.00 70.14 H new ATOM 0 HA CYS A 19 -1.983 -0.568 0.139 1.00 52.35 H new ATOM 0 HB2 CYS A 19 -3.796 -0.312 2.574 1.00 13.54 H new ATOM 0 HB3 CYS A 19 -3.261 -1.811 1.840 1.00 13.54 H new ATOM 275 N ILE A 20 -4.055 -0.653 -1.270 1.00 71.33 N ATOM 276 CA ILE A 20 -5.251 -0.712 -2.125 1.00 13.24 C ATOM 277 C ILE A 20 -5.502 -2.129 -2.652 1.00 72.12 C ATOM 278 O ILE A 20 -4.614 -2.979 -2.642 1.00 5.11 O ATOM 279 CB ILE A 20 -5.150 0.253 -3.340 1.00 20.20 C ATOM 280 CG1 ILE A 20 -3.987 -0.155 -4.264 1.00 61.35 C ATOM 281 CG2 ILE A 20 -4.985 1.696 -2.868 1.00 14.33 C ATOM 282 CD1 ILE A 20 -3.907 0.657 -5.541 1.00 33.42 C ATOM 0 H ILE A 20 -3.231 -1.102 -1.671 1.00 71.33 H new ATOM 0 HA ILE A 20 -6.083 -0.405 -1.491 1.00 13.24 H new ATOM 0 HB ILE A 20 -6.077 0.184 -3.910 1.00 20.20 H new ATOM 0 HG12 ILE A 20 -3.049 -0.051 -3.719 1.00 61.35 H new ATOM 0 HG13 ILE A 20 -4.092 -1.209 -4.521 1.00 61.35 H new ATOM 0 HG21 ILE A 20 -4.916 2.356 -3.733 1.00 14.33 H new ATOM 0 HG22 ILE A 20 -5.845 1.981 -2.262 1.00 14.33 H new ATOM 0 HG23 ILE A 20 -4.076 1.782 -2.272 1.00 14.33 H new ATOM 0 HD11 ILE A 20 -3.064 0.312 -6.139 1.00 33.42 H new ATOM 0 HD12 ILE A 20 -4.829 0.534 -6.109 1.00 33.42 H new ATOM 0 HD13 ILE A 20 -3.770 1.710 -5.295 1.00 33.42 H new ATOM 294 N ASN A 21 -6.725 -2.382 -3.099 1.00 42.12 N ATOM 295 CA ASN A 21 -7.062 -3.652 -3.743 1.00 21.45 C ATOM 296 C ASN A 21 -7.338 -3.442 -5.240 1.00 13.32 C ATOM 297 O ASN A 21 -7.410 -2.307 -5.714 1.00 5.15 O ATOM 298 CB ASN A 21 -8.266 -4.314 -3.051 1.00 22.44 C ATOM 299 CG ASN A 21 -9.526 -3.463 -3.067 1.00 13.53 C ATOM 300 OD1 ASN A 21 -9.755 -2.677 -3.978 1.00 51.34 O ATOM 301 ND2 ASN A 21 -10.358 -3.625 -2.060 1.00 20.23 N ATOM 0 H ASN A 21 -7.503 -1.726 -3.029 1.00 42.12 H new ATOM 0 HA ASN A 21 -6.208 -4.322 -3.645 1.00 21.45 H new ATOM 0 HB2 ASN A 21 -8.475 -5.266 -3.539 1.00 22.44 H new ATOM 0 HB3 ASN A 21 -8.002 -4.537 -2.017 1.00 22.44 H new ATOM 0 HD21 ASN A 21 -11.224 -3.087 -2.022 1.00 20.23 H new ATOM 0 HD22 ASN A 21 -10.137 -4.288 -1.317 1.00 20.23 H new ATOM 308 N HIS A 22 -7.514 -4.536 -5.976 1.00 12.05 N ATOM 309 CA HIS A 22 -7.742 -4.457 -7.425 1.00 63.25 C ATOM 310 C HIS A 22 -9.180 -4.005 -7.737 1.00 42.02 C ATOM 311 O HIS A 22 -9.524 -3.723 -8.886 1.00 53.03 O ATOM 312 CB HIS A 22 -7.444 -5.808 -8.089 1.00 1.51 C ATOM 313 CG HIS A 22 -6.111 -6.383 -7.707 1.00 1.13 C ATOM 314 ND1 HIS A 22 -5.943 -7.237 -6.642 1.00 31.03 N ATOM 315 CD2 HIS A 22 -4.874 -6.196 -8.229 1.00 72.13 C ATOM 316 CE1 HIS A 22 -4.672 -7.553 -6.526 1.00 35.24 C ATOM 317 NE2 HIS A 22 -3.998 -6.936 -7.472 1.00 73.03 N ATOM 0 H HIS A 22 -7.504 -5.484 -5.601 1.00 12.05 H new ATOM 0 HA HIS A 22 -7.061 -3.711 -7.834 1.00 63.25 H new ATOM 0 HB2 HIS A 22 -8.227 -6.517 -7.819 1.00 1.51 H new ATOM 0 HB3 HIS A 22 -7.482 -5.688 -9.172 1.00 1.51 H new ATOM 0 HD2 HIS A 22 -4.624 -5.581 -9.081 1.00 72.13 H new ATOM 0 HE1 HIS A 22 -4.252 -8.210 -5.779 1.00 35.24 H new ATOM 0 HE2 HIS A 22 -2.991 -6.997 -7.619 1.00 73.03 H new ATOM 326 N TYR A 23 -10.012 -3.956 -6.702 1.00 74.01 N ATOM 327 CA TYR A 23 -11.400 -3.491 -6.820 1.00 51.34 C ATOM 328 C TYR A 23 -11.483 -1.951 -6.833 1.00 35.35 C ATOM 329 O TYR A 23 -12.461 -1.371 -7.314 1.00 71.54 O ATOM 330 CB TYR A 23 -12.224 -4.071 -5.658 1.00 63.31 C ATOM 331 CG TYR A 23 -13.698 -3.711 -5.692 1.00 24.32 C ATOM 332 CD1 TYR A 23 -14.508 -4.130 -6.740 1.00 24.13 C ATOM 333 CD2 TYR A 23 -14.280 -2.965 -4.669 1.00 51.20 C ATOM 334 CE1 TYR A 23 -15.851 -3.816 -6.771 1.00 41.44 C ATOM 335 CE2 TYR A 23 -15.623 -2.646 -4.696 1.00 14.33 C ATOM 336 CZ TYR A 23 -16.403 -3.076 -5.749 1.00 12.55 C ATOM 337 OH TYR A 23 -17.743 -2.765 -5.780 1.00 32.34 O ATOM 0 H TYR A 23 -9.749 -4.236 -5.757 1.00 74.01 H new ATOM 0 HA TYR A 23 -11.808 -3.840 -7.769 1.00 51.34 H new ATOM 0 HB2 TYR A 23 -12.128 -5.157 -5.667 1.00 63.31 H new ATOM 0 HB3 TYR A 23 -11.799 -3.721 -4.717 1.00 63.31 H new ATOM 0 HD1 TYR A 23 -14.079 -4.711 -7.543 1.00 24.13 H new ATOM 0 HD2 TYR A 23 -13.671 -2.631 -3.842 1.00 51.20 H new ATOM 0 HE1 TYR A 23 -16.467 -4.149 -7.593 1.00 41.44 H new ATOM 0 HE2 TYR A 23 -16.060 -2.064 -3.898 1.00 14.33 H new ATOM 0 HH TYR A 23 -17.975 -2.240 -4.986 1.00 32.34 H new ATOM 347 N GLY A 24 -10.445 -1.292 -6.311 1.00 15.22 N ATOM 348 CA GLY A 24 -10.407 0.170 -6.290 1.00 40.43 C ATOM 349 C GLY A 24 -10.431 0.765 -4.881 1.00 55.13 C ATOM 350 O GLY A 24 -10.311 1.982 -4.714 1.00 71.12 O ATOM 0 H GLY A 24 -9.628 -1.744 -5.901 1.00 15.22 H new ATOM 0 HA2 GLY A 24 -9.507 0.509 -6.803 1.00 40.43 H new ATOM 0 HA3 GLY A 24 -11.258 0.555 -6.852 1.00 40.43 H new ATOM 354 N GLY A 25 -10.585 -0.087 -3.869 1.00 14.41 N ATOM 355 CA GLY A 25 -10.604 0.370 -2.479 1.00 41.23 C ATOM 356 C GLY A 25 -9.295 1.028 -2.039 1.00 24.13 C ATOM 357 O GLY A 25 -8.221 0.438 -2.167 1.00 32.32 O ATOM 0 H GLY A 25 -10.698 -1.094 -3.984 1.00 14.41 H new ATOM 0 HA2 GLY A 25 -11.421 1.080 -2.349 1.00 41.23 H new ATOM 0 HA3 GLY A 25 -10.812 -0.479 -1.828 1.00 41.23 H new ATOM 361 N TYR A 26 -9.390 2.246 -1.507 1.00 20.44 N ATOM 362 CA TYR A 26 -8.210 3.026 -1.104 1.00 34.13 C ATOM 363 C TYR A 26 -8.095 3.153 0.426 1.00 34.11 C ATOM 364 O TYR A 26 -8.997 3.672 1.084 1.00 74.30 O ATOM 365 CB TYR A 26 -8.275 4.422 -1.743 1.00 25.21 C ATOM 366 CG TYR A 26 -7.204 5.381 -1.246 1.00 41.22 C ATOM 367 CD1 TYR A 26 -5.878 5.240 -1.640 1.00 74.24 C ATOM 368 CD2 TYR A 26 -7.523 6.422 -0.379 1.00 13.51 C ATOM 369 CE1 TYR A 26 -4.904 6.109 -1.186 1.00 60.41 C ATOM 370 CE2 TYR A 26 -6.554 7.294 0.077 1.00 32.10 C ATOM 371 CZ TYR A 26 -5.245 7.134 -0.329 1.00 14.22 C ATOM 372 OH TYR A 26 -4.275 8.006 0.113 1.00 5.30 O ATOM 0 H TYR A 26 -10.278 2.721 -1.342 1.00 20.44 H new ATOM 0 HA TYR A 26 -7.324 2.496 -1.454 1.00 34.13 H new ATOM 0 HB2 TYR A 26 -8.183 4.320 -2.824 1.00 25.21 H new ATOM 0 HB3 TYR A 26 -9.256 4.855 -1.546 1.00 25.21 H new ATOM 0 HD1 TYR A 26 -5.605 4.439 -2.311 1.00 74.24 H new ATOM 0 HD2 TYR A 26 -8.546 6.550 -0.057 1.00 13.51 H new ATOM 0 HE1 TYR A 26 -3.879 5.986 -1.502 1.00 60.41 H new ATOM 0 HE2 TYR A 26 -6.820 8.097 0.748 1.00 32.10 H new ATOM 0 HH TYR A 26 -4.241 7.989 1.092 1.00 5.30 H new ATOM 382 N LEU A 27 -6.973 2.685 0.981 1.00 22.34 N ATOM 383 CA LEU A 27 -6.699 2.798 2.424 1.00 42.15 C ATOM 384 C LEU A 27 -5.257 3.280 2.691 1.00 51.14 C ATOM 385 O LEU A 27 -4.319 2.862 2.016 1.00 11.04 O ATOM 386 CB LEU A 27 -6.915 1.444 3.124 1.00 51.13 C ATOM 387 CG LEU A 27 -8.341 0.868 3.052 1.00 73.40 C ATOM 388 CD1 LEU A 27 -8.410 -0.498 3.732 1.00 20.12 C ATOM 389 CD2 LEU A 27 -9.353 1.832 3.674 1.00 63.23 C ATOM 0 H LEU A 27 -6.234 2.221 0.453 1.00 22.34 H new ATOM 0 HA LEU A 27 -7.394 3.535 2.827 1.00 42.15 H new ATOM 0 HB2 LEU A 27 -6.229 0.718 2.688 1.00 51.13 H new ATOM 0 HB3 LEU A 27 -6.640 1.552 4.173 1.00 51.13 H new ATOM 0 HG LEU A 27 -8.598 0.739 2.001 1.00 73.40 H new ATOM 0 HD11 LEU A 27 -9.427 -0.885 3.669 1.00 20.12 H new ATOM 0 HD12 LEU A 27 -7.728 -1.187 3.234 1.00 20.12 H new ATOM 0 HD13 LEU A 27 -8.125 -0.398 4.779 1.00 20.12 H new ATOM 0 HD21 LEU A 27 -10.352 1.401 3.610 1.00 63.23 H new ATOM 0 HD22 LEU A 27 -9.097 2.003 4.720 1.00 63.23 H new ATOM 0 HD23 LEU A 27 -9.331 2.780 3.136 1.00 63.23 H new ATOM 401 N CYS A 28 -5.086 4.163 3.675 1.00 63.10 N ATOM 402 CA CYS A 28 -3.746 4.587 4.122 1.00 61.42 C ATOM 403 C CYS A 28 -3.412 4.009 5.503 1.00 65.03 C ATOM 404 O CYS A 28 -4.256 3.982 6.398 1.00 73.43 O ATOM 405 CB CYS A 28 -3.627 6.118 4.167 1.00 53.52 C ATOM 406 SG CYS A 28 -3.535 6.914 2.531 1.00 12.22 S ATOM 0 H CYS A 28 -5.854 4.602 4.182 1.00 63.10 H new ATOM 0 HA CYS A 28 -3.033 4.201 3.394 1.00 61.42 H new ATOM 0 HB2 CYS A 28 -4.484 6.521 4.706 1.00 53.52 H new ATOM 0 HB3 CYS A 28 -2.737 6.385 4.738 1.00 53.52 H new ATOM 411 N LEU A 29 -2.176 3.549 5.668 1.00 44.42 N ATOM 412 CA LEU A 29 -1.708 2.992 6.945 1.00 4.54 C ATOM 413 C LEU A 29 -0.477 3.757 7.470 1.00 53.32 C ATOM 414 O LEU A 29 0.247 4.392 6.695 1.00 72.02 O ATOM 415 CB LEU A 29 -1.371 1.498 6.780 1.00 64.24 C ATOM 416 CG LEU A 29 -2.568 0.581 6.466 1.00 12.42 C ATOM 417 CD1 LEU A 29 -2.119 -0.878 6.364 1.00 33.01 C ATOM 418 CD2 LEU A 29 -3.665 0.736 7.519 1.00 71.42 C ATOM 0 H LEU A 29 -1.471 3.549 4.931 1.00 44.42 H new ATOM 0 HA LEU A 29 -2.510 3.101 7.675 1.00 4.54 H new ATOM 0 HB2 LEU A 29 -0.637 1.395 5.981 1.00 64.24 H new ATOM 0 HB3 LEU A 29 -0.897 1.147 7.696 1.00 64.24 H new ATOM 0 HG LEU A 29 -2.980 0.881 5.502 1.00 12.42 H new ATOM 0 HD11 LEU A 29 -2.980 -1.509 6.142 1.00 33.01 H new ATOM 0 HD12 LEU A 29 -1.381 -0.977 5.568 1.00 33.01 H new ATOM 0 HD13 LEU A 29 -1.676 -1.189 7.310 1.00 33.01 H new ATOM 0 HD21 LEU A 29 -4.499 0.078 7.275 1.00 71.42 H new ATOM 0 HD22 LEU A 29 -3.269 0.471 8.499 1.00 71.42 H new ATOM 0 HD23 LEU A 29 -4.011 1.770 7.535 1.00 71.42 H new ATOM 430 N PRO A 30 -0.237 3.724 8.803 1.00 65.14 N ATOM 431 CA PRO A 30 0.943 4.363 9.420 1.00 61.34 C ATOM 432 C PRO A 30 2.278 3.869 8.830 1.00 2.24 C ATOM 433 O PRO A 30 2.380 2.750 8.337 1.00 32.11 O ATOM 434 CB PRO A 30 0.828 3.972 10.904 1.00 61.23 C ATOM 435 CG PRO A 30 -0.621 3.689 11.107 1.00 12.34 C ATOM 436 CD PRO A 30 -1.104 3.086 9.814 1.00 73.20 C ATOM 0 HA PRO A 30 0.951 5.439 9.245 1.00 61.34 H new ATOM 0 HB2 PRO A 30 1.438 3.098 11.132 1.00 61.23 H new ATOM 0 HB3 PRO A 30 1.169 4.778 11.554 1.00 61.23 H new ATOM 0 HG2 PRO A 30 -0.773 3.002 11.940 1.00 12.34 H new ATOM 0 HG3 PRO A 30 -1.169 4.601 11.342 1.00 12.34 H new ATOM 0 HD2 PRO A 30 -0.997 2.001 9.810 1.00 73.20 H new ATOM 0 HD3 PRO A 30 -2.157 3.303 9.637 1.00 73.20 H new ATOM 444 N ARG A 31 3.310 4.701 8.926 1.00 31.43 N ATOM 445 CA ARG A 31 4.616 4.418 8.303 1.00 24.41 C ATOM 446 C ARG A 31 5.422 3.341 9.074 1.00 75.23 C ATOM 447 O ARG A 31 6.603 3.113 8.801 1.00 33.12 O ATOM 448 CB ARG A 31 5.415 5.727 8.213 1.00 31.12 C ATOM 449 CG ARG A 31 6.668 5.636 7.348 1.00 62.13 C ATOM 450 CD ARG A 31 7.408 6.966 7.279 1.00 13.10 C ATOM 451 NE ARG A 31 8.437 6.961 6.243 1.00 65.11 N ATOM 452 CZ ARG A 31 8.418 7.740 5.196 1.00 44.15 C ATOM 453 NH1 ARG A 31 7.440 8.564 5.013 1.00 3.41 N ATOM 454 NH2 ARG A 31 9.368 7.680 4.323 1.00 11.15 N ATOM 0 H ARG A 31 3.275 5.586 9.432 1.00 31.43 H new ATOM 0 HA ARG A 31 4.438 4.014 7.307 1.00 24.41 H new ATOM 0 HB2 ARG A 31 4.768 6.508 7.814 1.00 31.12 H new ATOM 0 HB3 ARG A 31 5.703 6.034 9.219 1.00 31.12 H new ATOM 0 HG2 ARG A 31 7.332 4.871 7.750 1.00 62.13 H new ATOM 0 HG3 ARG A 31 6.392 5.321 6.342 1.00 62.13 H new ATOM 0 HD2 ARG A 31 6.697 7.768 7.081 1.00 13.10 H new ATOM 0 HD3 ARG A 31 7.866 7.178 8.245 1.00 13.10 H new ATOM 0 HE ARG A 31 9.216 6.311 6.343 1.00 65.11 H new ATOM 0 HH11 ARG A 31 6.677 8.608 5.689 1.00 3.41 H new ATOM 0 HH12 ARG A 31 7.431 9.170 4.193 1.00 3.41 H new ATOM 0 HH21 ARG A 31 10.137 7.022 4.450 1.00 11.15 H new ATOM 0 HH22 ARG A 31 9.349 8.291 3.506 1.00 11.15 H new ATOM 468 N SER A 32 4.764 2.662 10.009 1.00 41.54 N ATOM 469 CA SER A 32 5.418 1.676 10.888 1.00 34.43 C ATOM 470 C SER A 32 6.067 0.507 10.116 1.00 13.20 C ATOM 471 O SER A 32 6.960 -0.166 10.639 1.00 24.42 O ATOM 472 CB SER A 32 4.402 1.119 11.894 1.00 74.15 C ATOM 473 OG SER A 32 4.987 0.143 12.750 1.00 74.41 O ATOM 0 H SER A 32 3.765 2.773 10.185 1.00 41.54 H new ATOM 0 HA SER A 32 6.220 2.204 11.404 1.00 34.43 H new ATOM 0 HB2 SER A 32 4.000 1.935 12.494 1.00 74.15 H new ATOM 0 HB3 SER A 32 3.564 0.676 11.357 1.00 74.15 H new ATOM 0 HG SER A 32 4.312 -0.188 13.378 1.00 74.41 H new ATOM 479 N ALA A 33 5.624 0.264 8.886 1.00 64.44 N ATOM 480 CA ALA A 33 6.141 -0.858 8.086 1.00 30.14 C ATOM 481 C ALA A 33 6.869 -0.378 6.819 1.00 31.42 C ATOM 482 O ALA A 33 6.471 0.603 6.190 1.00 52.14 O ATOM 483 CB ALA A 33 5.003 -1.802 7.719 1.00 55.43 C ATOM 0 H ALA A 33 4.911 0.823 8.417 1.00 64.44 H new ATOM 0 HA ALA A 33 6.872 -1.390 8.695 1.00 30.14 H new ATOM 0 HB1 ALA A 33 5.393 -2.630 7.127 1.00 55.43 H new ATOM 0 HB2 ALA A 33 4.545 -2.191 8.629 1.00 55.43 H new ATOM 0 HB3 ALA A 33 4.255 -1.262 7.138 1.00 55.43 H new ATOM 489 N ALA A 34 7.945 -1.076 6.457 1.00 4.31 N ATOM 490 CA ALA A 34 8.710 -0.759 5.244 1.00 63.34 C ATOM 491 C ALA A 34 8.509 -1.829 4.158 1.00 0.40 C ATOM 492 O ALA A 34 8.200 -2.983 4.457 1.00 72.13 O ATOM 493 CB ALA A 34 10.192 -0.615 5.578 1.00 22.14 C ATOM 0 H ALA A 34 8.310 -1.868 6.986 1.00 4.31 H new ATOM 0 HA ALA A 34 8.340 0.188 4.852 1.00 63.34 H new ATOM 0 HB1 ALA A 34 10.748 -0.380 4.671 1.00 22.14 H new ATOM 0 HB2 ALA A 34 10.325 0.188 6.303 1.00 22.14 H new ATOM 0 HB3 ALA A 34 10.563 -1.550 5.999 1.00 22.14 H new ATOM 499 N VAL A 35 8.684 -1.444 2.895 1.00 24.12 N ATOM 500 CA VAL A 35 8.517 -2.377 1.773 1.00 24.42 C ATOM 501 C VAL A 35 9.838 -3.084 1.396 1.00 3.12 C ATOM 502 O VAL A 35 10.579 -2.639 0.517 1.00 41.43 O ATOM 503 CB VAL A 35 7.904 -1.668 0.529 1.00 34.42 C ATOM 504 CG1 VAL A 35 6.439 -1.313 0.788 1.00 53.23 C ATOM 505 CG2 VAL A 35 8.700 -0.413 0.163 1.00 61.10 C ATOM 0 H VAL A 35 8.941 -0.496 2.619 1.00 24.12 H new ATOM 0 HA VAL A 35 7.820 -3.144 2.111 1.00 24.42 H new ATOM 0 HB VAL A 35 7.955 -2.358 -0.313 1.00 34.42 H new ATOM 0 HG11 VAL A 35 6.024 -0.818 -0.090 1.00 53.23 H new ATOM 0 HG12 VAL A 35 5.875 -2.223 0.992 1.00 53.23 H new ATOM 0 HG13 VAL A 35 6.373 -0.645 1.646 1.00 53.23 H new ATOM 0 HG21 VAL A 35 8.250 0.062 -0.709 1.00 61.10 H new ATOM 0 HG22 VAL A 35 8.688 0.283 1.002 1.00 61.10 H new ATOM 0 HG23 VAL A 35 9.730 -0.689 -0.065 1.00 61.10 H new ATOM 515 N ILE A 36 10.133 -4.186 2.090 1.00 75.03 N ATOM 516 CA ILE A 36 11.345 -4.982 1.830 1.00 1.43 C ATOM 517 C ILE A 36 11.026 -6.488 1.764 1.00 52.10 C ATOM 518 O ILE A 36 9.880 -6.900 1.956 1.00 3.43 O ATOM 519 CB ILE A 36 12.456 -4.740 2.900 1.00 71.33 C ATOM 520 CG1 ILE A 36 12.044 -5.287 4.287 1.00 31.41 C ATOM 521 CG2 ILE A 36 12.812 -3.256 2.990 1.00 62.14 C ATOM 522 CD1 ILE A 36 10.908 -4.536 4.953 1.00 5.42 C ATOM 0 H ILE A 36 9.548 -4.553 2.841 1.00 75.03 H new ATOM 0 HA ILE A 36 11.721 -4.649 0.863 1.00 1.43 H new ATOM 0 HB ILE A 36 13.341 -5.289 2.579 1.00 71.33 H new ATOM 0 HG12 ILE A 36 11.756 -6.333 4.179 1.00 31.41 H new ATOM 0 HG13 ILE A 36 12.913 -5.262 4.945 1.00 31.41 H new ATOM 0 HG21 ILE A 36 13.588 -3.113 3.742 1.00 62.14 H new ATOM 0 HG22 ILE A 36 13.176 -2.910 2.023 1.00 62.14 H new ATOM 0 HG23 ILE A 36 11.926 -2.686 3.270 1.00 62.14 H new ATOM 0 HD11 ILE A 36 10.689 -4.990 5.919 1.00 5.42 H new ATOM 0 HD12 ILE A 36 11.196 -3.495 5.098 1.00 5.42 H new ATOM 0 HD13 ILE A 36 10.021 -4.582 4.321 1.00 5.42 H new ATOM 534 N ASN A 37 12.047 -7.297 1.487 1.00 71.22 N ATOM 535 CA ASN A 37 11.897 -8.759 1.398 1.00 45.44 C ATOM 536 C ASN A 37 11.392 -9.370 2.722 1.00 21.02 C ATOM 537 O ASN A 37 11.553 -8.782 3.795 1.00 44.22 O ATOM 538 CB ASN A 37 13.245 -9.387 1.005 1.00 60.24 C ATOM 539 CG ASN A 37 13.175 -10.892 0.803 1.00 31.32 C ATOM 540 OD1 ASN A 37 12.151 -11.437 0.408 1.00 24.21 O ATOM 541 ND2 ASN A 37 14.273 -11.576 1.061 1.00 2.44 N ATOM 0 H ASN A 37 12.997 -6.967 1.318 1.00 71.22 H new ATOM 0 HA ASN A 37 11.149 -8.976 0.636 1.00 45.44 H new ATOM 0 HB2 ASN A 37 13.600 -8.921 0.086 1.00 60.24 H new ATOM 0 HB3 ASN A 37 13.980 -9.166 1.779 1.00 60.24 H new ATOM 0 HD21 ASN A 37 14.285 -12.588 0.933 1.00 2.44 H new ATOM 0 HD22 ASN A 37 15.110 -11.093 1.389 1.00 2.44 H new ATOM 548 N ASP A 38 10.785 -10.557 2.632 1.00 31.10 N ATOM 549 CA ASP A 38 10.271 -11.269 3.808 1.00 21.23 C ATOM 550 C ASP A 38 11.354 -11.449 4.891 1.00 4.02 C ATOM 551 O ASP A 38 12.358 -12.130 4.672 1.00 64.34 O ATOM 552 CB ASP A 38 9.731 -12.647 3.403 1.00 3.14 C ATOM 553 CG ASP A 38 8.560 -12.570 2.439 1.00 13.54 C ATOM 554 OD1 ASP A 38 8.796 -12.506 1.212 1.00 41.44 O ATOM 555 OD2 ASP A 38 7.401 -12.598 2.902 1.00 45.51 O ATOM 0 H ASP A 38 10.636 -11.049 1.751 1.00 31.10 H new ATOM 0 HA ASP A 38 9.467 -10.661 4.224 1.00 21.23 H new ATOM 0 HB2 ASP A 38 10.534 -13.224 2.944 1.00 3.14 H new ATOM 0 HB3 ASP A 38 9.422 -13.187 4.298 1.00 3.14 H new ATOM 560 N LEU A 39 11.139 -10.842 6.059 1.00 11.10 N ATOM 561 CA LEU A 39 12.051 -11.017 7.202 1.00 64.02 C ATOM 562 C LEU A 39 11.883 -12.417 7.826 1.00 74.13 C ATOM 563 O LEU A 39 12.784 -12.938 8.485 1.00 30.13 O ATOM 564 CB LEU A 39 11.810 -9.935 8.271 1.00 12.31 C ATOM 565 CG LEU A 39 12.114 -8.480 7.855 1.00 71.13 C ATOM 566 CD1 LEU A 39 13.496 -8.367 7.213 1.00 54.11 C ATOM 567 CD2 LEU A 39 11.034 -7.931 6.928 1.00 74.23 C ATOM 0 H LEU A 39 10.347 -10.227 6.243 1.00 11.10 H new ATOM 0 HA LEU A 39 13.071 -10.917 6.830 1.00 64.02 H new ATOM 0 HB2 LEU A 39 10.767 -9.990 8.584 1.00 12.31 H new ATOM 0 HB3 LEU A 39 12.418 -10.175 9.143 1.00 12.31 H new ATOM 0 HG LEU A 39 12.115 -7.873 8.760 1.00 71.13 H new ATOM 0 HD11 LEU A 39 13.682 -7.331 6.930 1.00 54.11 H new ATOM 0 HD12 LEU A 39 14.255 -8.691 7.925 1.00 54.11 H new ATOM 0 HD13 LEU A 39 13.538 -8.998 6.325 1.00 54.11 H new ATOM 0 HD21 LEU A 39 11.278 -6.905 6.653 1.00 74.23 H new ATOM 0 HD22 LEU A 39 10.980 -8.544 6.029 1.00 74.23 H new ATOM 0 HD23 LEU A 39 10.071 -7.951 7.439 1.00 74.23 H new ATOM 579 N HIS A 40 10.710 -13.010 7.614 1.00 53.40 N ATOM 580 CA HIS A 40 10.415 -14.374 8.080 1.00 25.21 C ATOM 581 C HIS A 40 10.846 -15.428 7.041 1.00 25.44 C ATOM 582 O HIS A 40 10.749 -15.197 5.833 1.00 41.42 O ATOM 583 CB HIS A 40 8.913 -14.507 8.382 1.00 11.35 C ATOM 584 CG HIS A 40 8.025 -13.976 7.290 1.00 53.24 C ATOM 585 ND1 HIS A 40 7.412 -12.743 7.354 1.00 45.23 N ATOM 586 CD2 HIS A 40 7.656 -14.509 6.097 1.00 1.31 C ATOM 587 CE1 HIS A 40 6.712 -12.539 6.256 1.00 74.41 C ATOM 588 NE2 HIS A 40 6.843 -13.592 5.477 1.00 63.35 N ATOM 0 H HIS A 40 9.937 -12.566 7.118 1.00 53.40 H new ATOM 0 HA HIS A 40 10.985 -14.554 8.992 1.00 25.21 H new ATOM 0 HB2 HIS A 40 8.677 -15.558 8.550 1.00 11.35 H new ATOM 0 HB3 HIS A 40 8.690 -13.978 9.308 1.00 11.35 H new ATOM 0 HD2 HIS A 40 7.947 -15.474 5.708 1.00 1.31 H new ATOM 0 HE1 HIS A 40 6.130 -11.657 6.033 1.00 74.41 H new ATOM 0 HE2 HIS A 40 6.410 -13.708 4.561 1.00 63.35 H new ATOM 597 N GLY A 41 11.319 -16.584 7.512 1.00 23.14 N ATOM 598 CA GLY A 41 11.726 -17.653 6.601 1.00 50.24 C ATOM 599 C GLY A 41 12.608 -18.718 7.254 1.00 31.23 C ATOM 600 O GLY A 41 13.564 -18.395 7.963 1.00 20.40 O ATOM 0 H GLY A 41 11.428 -16.801 8.503 1.00 23.14 H new ATOM 0 HA2 GLY A 41 10.834 -18.131 6.196 1.00 50.24 H new ATOM 0 HA3 GLY A 41 12.263 -17.216 5.760 1.00 50.24 H new ATOM 604 N GLU A 42 12.283 -19.991 7.013 1.00 15.23 N ATOM 605 CA GLU A 42 13.088 -21.122 7.508 1.00 30.53 C ATOM 606 C GLU A 42 13.969 -21.718 6.397 1.00 5.25 C ATOM 607 O GLU A 42 13.712 -21.515 5.208 1.00 35.12 O ATOM 608 CB GLU A 42 12.175 -22.221 8.082 1.00 51.31 C ATOM 609 CG GLU A 42 11.688 -21.946 9.501 1.00 23.45 C ATOM 610 CD GLU A 42 12.812 -22.002 10.524 1.00 24.40 C ATOM 611 OE1 GLU A 42 13.328 -23.112 10.784 1.00 30.43 O ATOM 612 OE2 GLU A 42 13.195 -20.943 11.064 1.00 73.03 O ATOM 0 H GLU A 42 11.463 -20.270 6.475 1.00 15.23 H new ATOM 0 HA GLU A 42 13.738 -20.739 8.295 1.00 30.53 H new ATOM 0 HB2 GLU A 42 11.310 -22.338 7.429 1.00 51.31 H new ATOM 0 HB3 GLU A 42 12.714 -23.169 8.071 1.00 51.31 H new ATOM 0 HG2 GLU A 42 11.218 -20.963 9.536 1.00 23.45 H new ATOM 0 HG3 GLU A 42 10.923 -22.675 9.767 1.00 23.45 H new ATOM 619 N GLY A 43 14.993 -22.464 6.799 1.00 51.42 N ATOM 620 CA GLY A 43 15.884 -23.116 5.845 1.00 62.10 C ATOM 621 C GLY A 43 16.672 -22.136 4.975 1.00 31.33 C ATOM 622 O GLY A 43 17.119 -21.092 5.453 1.00 22.21 O ATOM 0 H GLY A 43 15.226 -22.632 7.778 1.00 51.42 H new ATOM 0 HA2 GLY A 43 16.584 -23.750 6.389 1.00 62.10 H new ATOM 0 HA3 GLY A 43 15.297 -23.770 5.200 1.00 62.10 H new ATOM 626 N PRO A 44 16.889 -22.467 3.689 1.00 32.42 N ATOM 627 CA PRO A 44 17.571 -21.581 2.737 1.00 54.35 C ATOM 628 C PRO A 44 16.603 -20.619 2.012 1.00 61.14 C ATOM 629 O PRO A 44 15.380 -20.764 2.105 1.00 50.12 O ATOM 630 CB PRO A 44 18.170 -22.590 1.756 1.00 62.15 C ATOM 631 CG PRO A 44 17.150 -23.680 1.688 1.00 41.52 C ATOM 632 CD PRO A 44 16.513 -23.751 3.060 1.00 1.41 C ATOM 0 HA PRO A 44 18.293 -20.919 3.215 1.00 54.35 H new ATOM 0 HB2 PRO A 44 18.341 -22.142 0.777 1.00 62.15 H new ATOM 0 HB3 PRO A 44 19.132 -22.965 2.107 1.00 62.15 H new ATOM 0 HG2 PRO A 44 16.403 -23.467 0.923 1.00 41.52 H new ATOM 0 HG3 PRO A 44 17.614 -24.631 1.425 1.00 41.52 H new ATOM 0 HD2 PRO A 44 15.431 -23.862 2.994 1.00 1.41 H new ATOM 0 HD3 PRO A 44 16.886 -24.601 3.631 1.00 1.41 H new ATOM 640 N PRO A 45 17.137 -19.610 1.288 1.00 21.02 N ATOM 641 CA PRO A 45 16.311 -18.709 0.461 1.00 34.11 C ATOM 642 C PRO A 45 15.579 -19.464 -0.670 1.00 21.21 C ATOM 643 O PRO A 45 16.215 -20.086 -1.524 1.00 61.20 O ATOM 644 CB PRO A 45 17.331 -17.712 -0.123 1.00 41.15 C ATOM 645 CG PRO A 45 18.531 -17.819 0.760 1.00 1.22 C ATOM 646 CD PRO A 45 18.564 -19.248 1.232 1.00 72.12 C ATOM 0 HA PRO A 45 15.522 -18.231 1.042 1.00 34.11 H new ATOM 0 HB2 PRO A 45 17.578 -17.960 -1.155 1.00 41.15 H new ATOM 0 HB3 PRO A 45 16.933 -16.697 -0.126 1.00 41.15 H new ATOM 0 HG2 PRO A 45 19.441 -17.565 0.216 1.00 1.22 H new ATOM 0 HG3 PRO A 45 18.460 -17.130 1.602 1.00 1.22 H new ATOM 0 HD2 PRO A 45 19.116 -19.888 0.544 1.00 72.12 H new ATOM 0 HD3 PRO A 45 19.043 -19.340 2.207 1.00 72.12 H new ATOM 654 N PRO A 46 14.232 -19.425 -0.693 1.00 41.50 N ATOM 655 CA PRO A 46 13.434 -20.154 -1.698 1.00 32.13 C ATOM 656 C PRO A 46 13.436 -19.469 -3.081 1.00 32.24 C ATOM 657 O PRO A 46 13.780 -18.290 -3.198 1.00 61.11 O ATOM 658 CB PRO A 46 12.029 -20.135 -1.086 1.00 41.33 C ATOM 659 CG PRO A 46 11.986 -18.867 -0.302 1.00 44.13 C ATOM 660 CD PRO A 46 13.377 -18.671 0.248 1.00 41.11 C ATOM 0 HA PRO A 46 13.828 -21.152 -1.891 1.00 32.13 H new ATOM 0 HB2 PRO A 46 11.259 -20.152 -1.857 1.00 41.33 H new ATOM 0 HB3 PRO A 46 11.861 -21.003 -0.448 1.00 41.33 H new ATOM 0 HG2 PRO A 46 11.694 -18.028 -0.933 1.00 44.13 H new ATOM 0 HG3 PRO A 46 11.254 -18.930 0.503 1.00 44.13 H new ATOM 0 HD2 PRO A 46 13.650 -17.616 0.281 1.00 41.11 H new ATOM 0 HD3 PRO A 46 13.464 -19.055 1.264 1.00 41.11 H new ATOM 668 N PRO A 47 13.057 -20.201 -4.154 1.00 34.34 N ATOM 669 CA PRO A 47 12.971 -19.629 -5.511 1.00 34.34 C ATOM 670 C PRO A 47 11.903 -18.524 -5.626 1.00 21.04 C ATOM 671 O PRO A 47 10.786 -18.760 -6.098 1.00 34.52 O ATOM 672 CB PRO A 47 12.616 -20.839 -6.395 1.00 71.12 C ATOM 673 CG PRO A 47 12.006 -21.830 -5.457 1.00 32.44 C ATOM 674 CD PRO A 47 12.707 -21.636 -4.139 1.00 61.01 C ATOM 0 HA PRO A 47 13.900 -19.139 -5.802 1.00 34.34 H new ATOM 0 HB2 PRO A 47 11.919 -20.561 -7.185 1.00 71.12 H new ATOM 0 HB3 PRO A 47 13.502 -21.248 -6.881 1.00 71.12 H new ATOM 0 HG2 PRO A 47 10.933 -21.664 -5.357 1.00 32.44 H new ATOM 0 HG3 PRO A 47 12.138 -22.848 -5.824 1.00 32.44 H new ATOM 0 HD2 PRO A 47 12.060 -21.884 -3.298 1.00 61.01 H new ATOM 0 HD3 PRO A 47 13.593 -22.266 -4.057 1.00 61.01 H new ATOM 682 N VAL A 48 12.251 -17.324 -5.165 1.00 24.24 N ATOM 683 CA VAL A 48 11.350 -16.165 -5.221 1.00 71.50 C ATOM 684 C VAL A 48 11.892 -15.070 -6.160 1.00 20.11 C ATOM 685 O VAL A 48 13.109 -14.900 -6.295 1.00 63.42 O ATOM 686 CB VAL A 48 11.113 -15.563 -3.808 1.00 32.12 C ATOM 687 CG1 VAL A 48 10.422 -16.572 -2.893 1.00 33.41 C ATOM 688 CG2 VAL A 48 12.427 -15.080 -3.192 1.00 43.22 C ATOM 0 H VAL A 48 13.158 -17.124 -4.744 1.00 24.24 H new ATOM 0 HA VAL A 48 10.400 -16.526 -5.616 1.00 71.50 H new ATOM 0 HB VAL A 48 10.455 -14.701 -3.917 1.00 32.12 H new ATOM 0 HG11 VAL A 48 10.268 -16.126 -1.910 1.00 33.41 H new ATOM 0 HG12 VAL A 48 9.459 -16.851 -3.320 1.00 33.41 H new ATOM 0 HG13 VAL A 48 11.046 -17.460 -2.794 1.00 33.41 H new ATOM 0 HG21 VAL A 48 12.234 -14.663 -2.204 1.00 43.22 H new ATOM 0 HG22 VAL A 48 13.117 -15.919 -3.103 1.00 43.22 H new ATOM 0 HG23 VAL A 48 12.867 -14.313 -3.829 1.00 43.22 H new ATOM 698 N PRO A 49 10.993 -14.322 -6.837 1.00 4.24 N ATOM 699 CA PRO A 49 11.391 -13.241 -7.759 1.00 31.05 C ATOM 700 C PRO A 49 11.960 -12.002 -7.033 1.00 64.42 C ATOM 701 O PRO A 49 11.602 -11.721 -5.888 1.00 23.35 O ATOM 702 CB PRO A 49 10.074 -12.894 -8.475 1.00 2.53 C ATOM 703 CG PRO A 49 9.008 -13.258 -7.499 1.00 22.33 C ATOM 704 CD PRO A 49 9.521 -14.475 -6.768 1.00 72.13 C ATOM 0 HA PRO A 49 12.194 -13.554 -8.426 1.00 31.05 H new ATOM 0 HB2 PRO A 49 10.030 -11.836 -8.734 1.00 2.53 H new ATOM 0 HB3 PRO A 49 9.969 -13.454 -9.404 1.00 2.53 H new ATOM 0 HG2 PRO A 49 8.814 -12.438 -6.807 1.00 22.33 H new ATOM 0 HG3 PRO A 49 8.069 -13.474 -8.008 1.00 22.33 H new ATOM 0 HD2 PRO A 49 9.168 -14.503 -5.737 1.00 72.13 H new ATOM 0 HD3 PRO A 49 9.190 -15.398 -7.243 1.00 72.13 H new ATOM 712 N PRO A 50 12.854 -11.234 -7.697 1.00 15.35 N ATOM 713 CA PRO A 50 13.452 -10.016 -7.108 1.00 2.14 C ATOM 714 C PRO A 50 12.416 -8.907 -6.839 1.00 45.14 C ATOM 715 O PRO A 50 12.672 -7.972 -6.078 1.00 33.13 O ATOM 716 CB PRO A 50 14.473 -9.571 -8.168 1.00 31.41 C ATOM 717 CG PRO A 50 13.992 -10.179 -9.443 1.00 5.01 C ATOM 718 CD PRO A 50 13.366 -11.493 -9.059 1.00 31.42 C ATOM 0 HA PRO A 50 13.893 -10.214 -6.131 1.00 2.14 H new ATOM 0 HB2 PRO A 50 14.519 -8.484 -8.241 1.00 31.41 H new ATOM 0 HB3 PRO A 50 15.477 -9.916 -7.919 1.00 31.41 H new ATOM 0 HG2 PRO A 50 13.268 -9.531 -9.937 1.00 5.01 H new ATOM 0 HG3 PRO A 50 14.816 -10.327 -10.141 1.00 5.01 H new ATOM 0 HD2 PRO A 50 12.566 -11.774 -9.744 1.00 31.42 H new ATOM 0 HD3 PRO A 50 14.094 -12.305 -9.069 1.00 31.42 H new ATOM 726 N ALA A 51 11.243 -9.029 -7.454 1.00 44.12 N ATOM 727 CA ALA A 51 10.142 -8.082 -7.237 1.00 52.42 C ATOM 728 C ALA A 51 9.342 -8.432 -5.967 1.00 74.31 C ATOM 729 O ALA A 51 8.124 -8.235 -5.905 1.00 14.01 O ATOM 730 CB ALA A 51 9.232 -8.073 -8.460 1.00 30.41 C ATOM 0 H ALA A 51 11.025 -9.778 -8.112 1.00 44.12 H new ATOM 0 HA ALA A 51 10.563 -7.087 -7.092 1.00 52.42 H new ATOM 0 HB1 ALA A 51 8.414 -7.370 -8.300 1.00 30.41 H new ATOM 0 HB2 ALA A 51 9.804 -7.770 -9.337 1.00 30.41 H new ATOM 0 HB3 ALA A 51 8.826 -9.072 -8.619 1.00 30.41 H new ATOM 736 N GLN A 52 10.043 -8.935 -4.950 1.00 2.41 N ATOM 737 CA GLN A 52 9.416 -9.341 -3.688 1.00 62.32 C ATOM 738 C GLN A 52 8.660 -8.188 -3.001 1.00 60.41 C ATOM 739 O GLN A 52 8.923 -7.011 -3.246 1.00 13.32 O ATOM 740 CB GLN A 52 10.459 -9.963 -2.730 1.00 50.21 C ATOM 741 CG GLN A 52 11.861 -9.344 -2.788 1.00 60.44 C ATOM 742 CD GLN A 52 11.918 -7.882 -2.364 1.00 73.55 C ATOM 743 OE1 GLN A 52 11.142 -7.425 -1.535 1.00 45.13 O ATOM 744 NE2 GLN A 52 12.850 -7.141 -2.929 1.00 11.02 N ATOM 0 H GLN A 52 11.053 -9.072 -4.975 1.00 2.41 H new ATOM 0 HA GLN A 52 8.673 -10.099 -3.937 1.00 62.32 H new ATOM 0 HB2 GLN A 52 10.085 -9.878 -1.710 1.00 50.21 H new ATOM 0 HB3 GLN A 52 10.541 -11.027 -2.952 1.00 50.21 H new ATOM 0 HG2 GLN A 52 12.528 -9.922 -2.148 1.00 60.44 H new ATOM 0 HG3 GLN A 52 12.242 -9.430 -3.806 1.00 60.44 H new ATOM 0 HE21 GLN A 52 13.481 -7.552 -3.617 1.00 11.02 H new ATOM 0 HE22 GLN A 52 12.940 -6.156 -2.679 1.00 11.02 H new ATOM 753 N HIS A 53 7.697 -8.551 -2.156 1.00 34.42 N ATOM 754 CA HIS A 53 6.887 -7.581 -1.412 1.00 63.12 C ATOM 755 C HIS A 53 6.450 -8.166 -0.059 1.00 74.44 C ATOM 756 O HIS A 53 5.990 -9.306 0.010 1.00 75.23 O ATOM 757 CB HIS A 53 5.648 -7.164 -2.229 1.00 45.12 C ATOM 758 CG HIS A 53 5.929 -6.157 -3.309 1.00 34.42 C ATOM 759 ND1 HIS A 53 6.446 -6.488 -4.543 1.00 20.42 N ATOM 760 CD2 HIS A 53 5.734 -4.816 -3.340 1.00 14.33 C ATOM 761 CE1 HIS A 53 6.557 -5.401 -5.278 1.00 0.30 C ATOM 762 NE2 HIS A 53 6.130 -4.372 -4.574 1.00 30.54 N ATOM 0 H HIS A 53 7.454 -9.523 -1.966 1.00 34.42 H new ATOM 0 HA HIS A 53 7.500 -6.698 -1.232 1.00 63.12 H new ATOM 0 HB2 HIS A 53 5.210 -8.053 -2.683 1.00 45.12 H new ATOM 0 HB3 HIS A 53 4.901 -6.752 -1.550 1.00 45.12 H new ATOM 0 HD1 HIS A 53 6.703 -7.429 -4.841 1.00 20.42 H new ATOM 0 HD2 HIS A 53 5.339 -4.209 -2.539 1.00 14.33 H new ATOM 0 HE1 HIS A 53 6.935 -5.360 -6.289 1.00 0.30 H new ATOM 771 N PRO A 54 6.586 -7.393 1.038 1.00 75.31 N ATOM 772 CA PRO A 54 6.231 -7.863 2.392 1.00 63.23 C ATOM 773 C PRO A 54 4.714 -7.954 2.621 1.00 21.23 C ATOM 774 O PRO A 54 4.246 -8.760 3.426 1.00 32.13 O ATOM 775 CB PRO A 54 6.852 -6.797 3.303 1.00 21.41 C ATOM 776 CG PRO A 54 6.864 -5.557 2.475 1.00 43.11 C ATOM 777 CD PRO A 54 7.107 -6.009 1.056 1.00 71.33 C ATOM 0 HA PRO A 54 6.593 -8.874 2.576 1.00 63.23 H new ATOM 0 HB2 PRO A 54 6.266 -6.661 4.212 1.00 21.41 H new ATOM 0 HB3 PRO A 54 7.859 -7.077 3.612 1.00 21.41 H new ATOM 0 HG2 PRO A 54 5.917 -5.023 2.558 1.00 43.11 H new ATOM 0 HG3 PRO A 54 7.646 -4.874 2.806 1.00 43.11 H new ATOM 0 HD2 PRO A 54 6.586 -5.375 0.338 1.00 71.33 H new ATOM 0 HD3 PRO A 54 8.166 -5.976 0.800 1.00 71.33 H new ATOM 785 N ASN A 55 3.957 -7.108 1.915 1.00 55.32 N ATOM 786 CA ASN A 55 2.495 -7.027 2.068 1.00 65.32 C ATOM 787 C ASN A 55 2.059 -6.860 3.539 1.00 60.24 C ATOM 788 O ASN A 55 1.388 -7.722 4.105 1.00 12.10 O ATOM 789 CB ASN A 55 1.807 -8.237 1.420 1.00 31.10 C ATOM 790 CG ASN A 55 1.936 -8.221 -0.093 1.00 74.14 C ATOM 791 OD1 ASN A 55 2.912 -7.723 -0.642 1.00 52.43 O ATOM 792 ND2 ASN A 55 0.936 -8.735 -0.779 1.00 43.33 N ATOM 0 H ASN A 55 4.336 -6.461 1.223 1.00 55.32 H new ATOM 0 HA ASN A 55 2.173 -6.127 1.545 1.00 65.32 H new ATOM 0 HB2 ASN A 55 2.244 -9.155 1.812 1.00 31.10 H new ATOM 0 HB3 ASN A 55 0.752 -8.244 1.694 1.00 31.10 H new ATOM 0 HD21 ASN A 55 0.959 -8.726 -1.799 1.00 43.33 H new ATOM 0 HD22 ASN A 55 0.138 -9.142 -0.291 1.00 43.33 H new ATOM 799 N PRO A 56 2.462 -5.740 4.177 1.00 21.12 N ATOM 800 CA PRO A 56 2.073 -5.409 5.563 1.00 35.31 C ATOM 801 C PRO A 56 0.564 -5.154 5.710 1.00 13.32 C ATOM 802 O PRO A 56 0.034 -5.135 6.822 1.00 15.35 O ATOM 803 CB PRO A 56 2.876 -4.137 5.870 1.00 4.23 C ATOM 804 CG PRO A 56 3.151 -3.535 4.536 1.00 63.53 C ATOM 805 CD PRO A 56 3.330 -4.693 3.596 1.00 44.14 C ATOM 0 HA PRO A 56 2.281 -6.231 6.248 1.00 35.31 H new ATOM 0 HB2 PRO A 56 2.310 -3.454 6.504 1.00 4.23 H new ATOM 0 HB3 PRO A 56 3.801 -4.370 6.398 1.00 4.23 H new ATOM 0 HG2 PRO A 56 2.327 -2.896 4.218 1.00 63.53 H new ATOM 0 HG3 PRO A 56 4.045 -2.912 4.564 1.00 63.53 H new ATOM 0 HD2 PRO A 56 3.027 -4.437 2.581 1.00 44.14 H new ATOM 0 HD3 PRO A 56 4.370 -5.014 3.547 1.00 44.14 H new ATOM 813 N CYS A 57 -0.116 -4.950 4.582 1.00 70.24 N ATOM 814 CA CYS A 57 -1.539 -4.593 4.581 1.00 72.24 C ATOM 815 C CYS A 57 -2.411 -5.856 4.660 1.00 13.13 C ATOM 816 O CYS A 57 -2.113 -6.861 4.012 1.00 64.43 O ATOM 817 CB CYS A 57 -1.888 -3.821 3.297 1.00 42.15 C ATOM 818 SG CYS A 57 -0.631 -2.595 2.787 1.00 12.21 S ATOM 0 H CYS A 57 0.296 -5.026 3.652 1.00 70.24 H new ATOM 0 HA CYS A 57 -1.734 -3.967 5.451 1.00 72.24 H new ATOM 0 HB2 CYS A 57 -2.031 -4.535 2.486 1.00 42.15 H new ATOM 0 HB3 CYS A 57 -2.839 -3.309 3.443 1.00 42.15 H new ATOM 823 N PRO A 58 -3.498 -5.821 5.467 1.00 11.21 N ATOM 824 CA PRO A 58 -4.392 -6.982 5.678 1.00 25.15 C ATOM 825 C PRO A 58 -4.794 -7.707 4.377 1.00 52.31 C ATOM 826 O PRO A 58 -5.039 -7.065 3.350 1.00 23.54 O ATOM 827 CB PRO A 58 -5.622 -6.348 6.338 1.00 21.14 C ATOM 828 CG PRO A 58 -5.077 -5.180 7.086 1.00 63.44 C ATOM 829 CD PRO A 58 -3.936 -4.646 6.254 1.00 1.34 C ATOM 0 HA PRO A 58 -3.903 -7.757 6.269 1.00 25.15 H new ATOM 0 HB2 PRO A 58 -6.356 -6.037 5.595 1.00 21.14 H new ATOM 0 HB3 PRO A 58 -6.122 -7.050 7.006 1.00 21.14 H new ATOM 0 HG2 PRO A 58 -5.843 -4.418 7.232 1.00 63.44 H new ATOM 0 HG3 PRO A 58 -4.732 -5.478 8.076 1.00 63.44 H new ATOM 0 HD2 PRO A 58 -4.259 -3.829 5.609 1.00 1.34 H new ATOM 0 HD3 PRO A 58 -3.131 -4.260 6.879 1.00 1.34 H new ATOM 837 N PRO A 59 -4.879 -9.059 4.407 1.00 71.21 N ATOM 838 CA PRO A 59 -5.235 -9.862 3.221 1.00 11.45 C ATOM 839 C PRO A 59 -6.463 -9.314 2.477 1.00 2.24 C ATOM 840 O PRO A 59 -7.519 -9.080 3.074 1.00 21.30 O ATOM 841 CB PRO A 59 -5.525 -11.244 3.815 1.00 21.53 C ATOM 842 CG PRO A 59 -4.661 -11.309 5.029 1.00 32.14 C ATOM 843 CD PRO A 59 -4.632 -9.908 5.591 1.00 70.13 C ATOM 0 HA PRO A 59 -4.443 -9.860 2.472 1.00 11.45 H new ATOM 0 HB2 PRO A 59 -6.579 -11.355 4.070 1.00 21.53 H new ATOM 0 HB3 PRO A 59 -5.282 -12.039 3.110 1.00 21.53 H new ATOM 0 HG2 PRO A 59 -5.063 -12.014 5.757 1.00 32.14 H new ATOM 0 HG3 PRO A 59 -3.657 -11.649 4.776 1.00 32.14 H new ATOM 0 HD2 PRO A 59 -5.397 -9.765 6.354 1.00 70.13 H new ATOM 0 HD3 PRO A 59 -3.672 -9.681 6.055 1.00 70.13 H new ATOM 851 N GLY A 60 -6.318 -9.135 1.168 1.00 13.31 N ATOM 852 CA GLY A 60 -7.341 -8.463 0.371 1.00 63.01 C ATOM 853 C GLY A 60 -6.860 -7.110 -0.149 1.00 73.42 C ATOM 854 O GLY A 60 -7.216 -6.693 -1.252 1.00 32.21 O ATOM 0 H GLY A 60 -5.504 -9.445 0.637 1.00 13.31 H new ATOM 0 HA2 GLY A 60 -7.620 -9.097 -0.471 1.00 63.01 H new ATOM 0 HA3 GLY A 60 -8.237 -8.322 0.975 1.00 63.01 H new ATOM 858 N TYR A 61 -6.050 -6.428 0.661 1.00 61.12 N ATOM 859 CA TYR A 61 -5.420 -5.160 0.267 1.00 74.50 C ATOM 860 C TYR A 61 -3.894 -5.318 0.171 1.00 24.01 C ATOM 861 O TYR A 61 -3.271 -5.978 1.003 1.00 64.10 O ATOM 862 CB TYR A 61 -5.775 -4.050 1.270 1.00 71.31 C ATOM 863 CG TYR A 61 -7.243 -3.662 1.260 1.00 73.03 C ATOM 864 CD1 TYR A 61 -8.181 -4.370 2.008 1.00 43.11 C ATOM 865 CD2 TYR A 61 -7.690 -2.587 0.499 1.00 65.15 C ATOM 866 CE1 TYR A 61 -9.518 -4.019 1.993 1.00 31.31 C ATOM 867 CE2 TYR A 61 -9.025 -2.232 0.479 1.00 60.41 C ATOM 868 CZ TYR A 61 -9.936 -2.948 1.229 1.00 33.41 C ATOM 869 OH TYR A 61 -11.268 -2.597 1.207 1.00 65.24 O ATOM 0 H TYR A 61 -5.811 -6.734 1.604 1.00 61.12 H new ATOM 0 HA TYR A 61 -5.801 -4.881 -0.715 1.00 74.50 H new ATOM 0 HB2 TYR A 61 -5.502 -4.379 2.273 1.00 71.31 H new ATOM 0 HB3 TYR A 61 -5.174 -3.168 1.049 1.00 71.31 H new ATOM 0 HD1 TYR A 61 -7.858 -5.207 2.610 1.00 43.11 H new ATOM 0 HD2 TYR A 61 -6.981 -2.020 -0.086 1.00 65.15 H new ATOM 0 HE1 TYR A 61 -10.233 -4.580 2.577 1.00 31.31 H new ATOM 0 HE2 TYR A 61 -9.355 -1.397 -0.121 1.00 60.41 H new ATOM 0 HH TYR A 61 -11.392 -1.822 0.621 1.00 65.24 H new ATOM 879 N GLU A 62 -3.297 -4.705 -0.844 1.00 32.41 N ATOM 880 CA GLU A 62 -1.853 -4.815 -1.085 1.00 55.32 C ATOM 881 C GLU A 62 -1.208 -3.431 -1.297 1.00 23.31 C ATOM 882 O GLU A 62 -1.885 -2.468 -1.655 1.00 63.53 O ATOM 883 CB GLU A 62 -1.596 -5.720 -2.301 1.00 55.14 C ATOM 884 CG GLU A 62 -2.315 -5.278 -3.574 1.00 4.41 C ATOM 885 CD GLU A 62 -2.056 -6.210 -4.750 1.00 71.34 C ATOM 886 OE1 GLU A 62 -2.305 -7.428 -4.611 1.00 61.22 O ATOM 887 OE2 GLU A 62 -1.624 -5.730 -5.821 1.00 21.14 O ATOM 0 H GLU A 62 -3.789 -4.122 -1.521 1.00 32.41 H new ATOM 0 HA GLU A 62 -1.393 -5.259 -0.202 1.00 55.32 H new ATOM 0 HB2 GLU A 62 -0.524 -5.753 -2.495 1.00 55.14 H new ATOM 0 HB3 GLU A 62 -1.906 -6.736 -2.056 1.00 55.14 H new ATOM 0 HG2 GLU A 62 -3.387 -5.231 -3.383 1.00 4.41 H new ATOM 0 HG3 GLU A 62 -1.993 -4.270 -3.837 1.00 4.41 H new ATOM 894 N PRO A 63 0.114 -3.312 -1.053 1.00 70.43 N ATOM 895 CA PRO A 63 0.856 -2.050 -1.257 1.00 4.41 C ATOM 896 C PRO A 63 0.843 -1.578 -2.724 1.00 75.42 C ATOM 897 O PRO A 63 1.046 -2.371 -3.644 1.00 30.31 O ATOM 898 CB PRO A 63 2.291 -2.399 -0.814 1.00 61.54 C ATOM 899 CG PRO A 63 2.153 -3.634 0.019 1.00 10.33 C ATOM 900 CD PRO A 63 0.988 -4.386 -0.553 1.00 71.45 C ATOM 0 HA PRO A 63 0.410 -1.228 -0.698 1.00 4.41 H new ATOM 0 HB2 PRO A 63 2.937 -2.574 -1.674 1.00 61.54 H new ATOM 0 HB3 PRO A 63 2.736 -1.585 -0.241 1.00 61.54 H new ATOM 0 HG2 PRO A 63 3.062 -4.234 -0.018 1.00 10.33 H new ATOM 0 HG3 PRO A 63 1.980 -3.382 1.065 1.00 10.33 H new ATOM 0 HD2 PRO A 63 1.296 -5.061 -1.352 1.00 71.45 H new ATOM 0 HD3 PRO A 63 0.489 -4.993 0.202 1.00 71.45 H new ATOM 908 N ASP A 64 0.610 -0.283 -2.933 1.00 22.23 N ATOM 909 CA ASP A 64 0.560 0.289 -4.286 1.00 23.13 C ATOM 910 C ASP A 64 1.940 0.804 -4.732 1.00 0.11 C ATOM 911 O ASP A 64 2.449 1.791 -4.195 1.00 21.15 O ATOM 912 CB ASP A 64 -0.471 1.429 -4.328 1.00 35.22 C ATOM 913 CG ASP A 64 -0.542 2.125 -5.682 1.00 40.22 C ATOM 914 OD1 ASP A 64 -0.791 1.441 -6.696 1.00 60.33 O ATOM 915 OD2 ASP A 64 -0.385 3.371 -5.729 1.00 44.14 O ATOM 0 H ASP A 64 0.452 0.393 -2.186 1.00 22.23 H new ATOM 0 HA ASP A 64 0.262 -0.499 -4.978 1.00 23.13 H new ATOM 0 HB2 ASP A 64 -1.455 1.030 -4.080 1.00 35.22 H new ATOM 0 HB3 ASP A 64 -0.222 2.163 -3.562 1.00 35.22 H new ATOM 920 N ASP A 65 2.550 0.130 -5.707 1.00 3.10 N ATOM 921 CA ASP A 65 3.792 0.624 -6.304 1.00 64.04 C ATOM 922 C ASP A 65 3.471 1.672 -7.383 1.00 51.13 C ATOM 923 O ASP A 65 2.978 1.338 -8.463 1.00 4.33 O ATOM 924 CB ASP A 65 4.584 -0.531 -6.932 1.00 51.12 C ATOM 925 CG ASP A 65 4.911 -1.638 -5.944 1.00 10.22 C ATOM 926 OD1 ASP A 65 5.754 -1.417 -5.048 1.00 70.45 O ATOM 927 OD2 ASP A 65 4.347 -2.744 -6.069 1.00 2.52 O ATOM 0 H ASP A 65 2.210 -0.749 -6.097 1.00 3.10 H new ATOM 0 HA ASP A 65 4.396 1.080 -5.520 1.00 64.04 H new ATOM 0 HB2 ASP A 65 4.011 -0.949 -7.759 1.00 51.12 H new ATOM 0 HB3 ASP A 65 5.511 -0.141 -7.352 1.00 51.12 H new ATOM 932 N GLN A 66 3.743 2.938 -7.082 1.00 34.21 N ATOM 933 CA GLN A 66 3.468 4.034 -8.019 1.00 33.21 C ATOM 934 C GLN A 66 4.753 4.771 -8.426 1.00 30.42 C ATOM 935 O GLN A 66 5.720 4.821 -7.662 1.00 21.04 O ATOM 936 CB GLN A 66 2.464 5.015 -7.394 1.00 21.34 C ATOM 937 CG GLN A 66 2.986 5.738 -6.151 1.00 50.55 C ATOM 938 CD GLN A 66 1.920 6.560 -5.441 1.00 44.53 C ATOM 939 OE1 GLN A 66 0.696 6.071 -5.429 1.00 43.24 O flip ATOM 940 NE2 GLN A 66 2.198 7.612 -4.880 1.00 65.10 N flip ATOM 0 H GLN A 66 4.154 3.236 -6.197 1.00 34.21 H new ATOM 0 HA GLN A 66 3.039 3.603 -8.923 1.00 33.21 H new ATOM 0 HB2 GLN A 66 2.184 5.757 -8.142 1.00 21.34 H new ATOM 0 HB3 GLN A 66 1.557 4.471 -7.130 1.00 21.34 H new ATOM 0 HG2 GLN A 66 3.392 5.003 -5.455 1.00 50.55 H new ATOM 0 HG3 GLN A 66 3.808 6.393 -6.439 1.00 50.55 H new ATOM 0 HE21 GLN A 66 3.154 7.967 -4.906 1.00 65.10 H new ATOM 0 HE22 GLN A 66 1.474 8.134 -4.387 1.00 65.10 H new ATOM 949 N ASP A 67 4.764 5.329 -9.631 1.00 53.04 N ATOM 950 CA ASP A 67 5.864 6.190 -10.072 1.00 71.45 C ATOM 951 C ASP A 67 5.839 7.525 -9.301 1.00 71.03 C ATOM 952 O ASP A 67 5.196 8.491 -9.722 1.00 1.23 O ATOM 953 CB ASP A 67 5.762 6.450 -11.579 1.00 25.11 C ATOM 954 CG ASP A 67 5.731 5.170 -12.394 1.00 51.31 C ATOM 955 OD1 ASP A 67 4.722 4.441 -12.316 1.00 23.24 O ATOM 956 OD2 ASP A 67 6.707 4.897 -13.128 1.00 1.54 O ATOM 0 H ASP A 67 4.025 5.203 -10.323 1.00 53.04 H new ATOM 0 HA ASP A 67 6.807 5.684 -9.866 1.00 71.45 H new ATOM 0 HB2 ASP A 67 4.861 7.028 -11.784 1.00 25.11 H new ATOM 0 HB3 ASP A 67 6.609 7.058 -11.897 1.00 25.11 H new ATOM 961 N SER A 68 6.516 7.569 -8.159 1.00 24.42 N ATOM 962 CA SER A 68 6.494 8.754 -7.291 1.00 22.24 C ATOM 963 C SER A 68 7.419 9.870 -7.804 1.00 3.52 C ATOM 964 O SER A 68 8.526 10.065 -7.299 1.00 15.32 O ATOM 965 CB SER A 68 6.855 8.375 -5.841 1.00 72.30 C ATOM 966 OG SER A 68 8.101 7.691 -5.773 1.00 41.34 O ATOM 0 H SER A 68 7.088 6.801 -7.808 1.00 24.42 H new ATOM 0 HA SER A 68 5.477 9.145 -7.310 1.00 22.24 H new ATOM 0 HB2 SER A 68 6.900 9.276 -5.229 1.00 72.30 H new ATOM 0 HB3 SER A 68 6.070 7.745 -5.423 1.00 72.30 H new ATOM 0 HG SER A 68 8.781 8.200 -6.262 1.00 41.34 H new ATOM 972 N CYS A 69 6.963 10.595 -8.828 1.00 52.24 N ATOM 973 CA CYS A 69 7.697 11.771 -9.337 1.00 31.04 C ATOM 974 C CYS A 69 7.395 13.024 -8.503 1.00 0.52 C ATOM 975 O CYS A 69 8.040 14.061 -8.663 1.00 61.54 O ATOM 976 CB CYS A 69 7.352 12.048 -10.807 1.00 4.13 C ATOM 977 SG CYS A 69 7.933 10.777 -11.979 1.00 53.33 S ATOM 0 H CYS A 69 6.094 10.395 -9.323 1.00 52.24 H new ATOM 0 HA CYS A 69 8.759 11.539 -9.256 1.00 31.04 H new ATOM 0 HB2 CYS A 69 6.270 12.142 -10.901 1.00 4.13 H new ATOM 0 HB3 CYS A 69 7.781 13.009 -11.092 1.00 4.13 H new ATOM 982 N VAL A 70 6.406 12.925 -7.616 1.00 32.14 N ATOM 983 CA VAL A 70 6.005 14.053 -6.768 1.00 12.32 C ATOM 984 C VAL A 70 6.505 13.888 -5.317 1.00 55.54 C ATOM 985 O VAL A 70 5.971 13.095 -4.537 1.00 40.42 O ATOM 986 CB VAL A 70 4.463 14.250 -6.789 1.00 41.42 C ATOM 987 CG1 VAL A 70 3.730 12.962 -6.413 1.00 22.02 C ATOM 988 CG2 VAL A 70 4.050 15.406 -5.876 1.00 3.50 C ATOM 0 H VAL A 70 5.865 12.074 -7.464 1.00 32.14 H new ATOM 0 HA VAL A 70 6.475 14.945 -7.183 1.00 12.32 H new ATOM 0 HB VAL A 70 4.174 14.504 -7.809 1.00 41.42 H new ATOM 0 HG11 VAL A 70 2.654 13.135 -6.438 1.00 22.02 H new ATOM 0 HG12 VAL A 70 3.987 12.176 -7.123 1.00 22.02 H new ATOM 0 HG13 VAL A 70 4.025 12.655 -5.410 1.00 22.02 H new ATOM 0 HG21 VAL A 70 2.967 15.525 -5.907 1.00 3.50 H new ATOM 0 HG22 VAL A 70 4.363 15.192 -4.854 1.00 3.50 H new ATOM 0 HG23 VAL A 70 4.526 16.326 -6.216 1.00 3.50 H new ATOM 998 N ASP A 71 7.551 14.636 -4.974 1.00 60.41 N ATOM 999 CA ASP A 71 8.117 14.623 -3.618 1.00 24.53 C ATOM 1000 C ASP A 71 7.543 15.767 -2.744 1.00 62.42 C ATOM 1001 O ASP A 71 6.802 15.470 -1.775 1.00 38.05 O ATOM 1002 CB ASP A 71 9.656 14.680 -3.688 1.00 1.20 C ATOM 1003 CG ASP A 71 10.183 15.803 -4.573 1.00 13.25 C ATOM 1004 OD1 ASP A 71 9.964 15.755 -5.804 1.00 11.42 O ATOM 1005 OD2 ASP A 71 10.842 16.726 -4.050 1.00 72.33 O ATOM 1006 OXT ASP A 71 7.804 16.953 -3.045 1.00 38.05 O ATOM 0 H ASP A 71 8.030 15.265 -5.619 1.00 60.41 H new ATOM 0 HA ASP A 71 7.828 13.689 -3.136 1.00 24.53 H new ATOM 0 HB2 ASP A 71 10.053 14.805 -2.681 1.00 1.20 H new ATOM 0 HB3 ASP A 71 10.030 13.727 -4.062 1.00 1.20 H new TER 1011 ASP A 71