USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 312 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 42 SER OG : rot 122:sc= 0.981 USER MOD Set 1.2: A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 174:sc= 1.37 USER MOD Single : A 6 ASN : amide:sc= -1.23 K(o=-1.2,f=-1.9) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0518 USER MOD Single : A 11 ASN :FLIP amide:sc= -1.09 F(o=-1.6,f=-1.1) USER MOD Single : A 13 TYR OH : rot 128:sc= -3.53! USER MOD Single : A 14 ASN :FLIP amide:sc= -2.39 F(o=-4.9!,f=-2.4) USER MOD Single : A 15 THR OG1 : rot 85:sc= 0.992 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0673 USER MOD Single : A 28 SER OG : rot -35:sc= 0.649 USER MOD Single : A 30 SER OG : rot -30:sc= -6.16! USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 59:sc= 0.33 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N SER A 2 -4.103 1.725 -2.086 1.00 0.00 N ATOM 26 CA SER A 2 -2.737 1.978 -1.651 1.00 0.00 C ATOM 27 C SER A 2 -1.833 2.255 -2.846 1.00 0.00 C ATOM 28 O SER A 2 -2.212 2.018 -3.992 1.00 0.00 O ATOM 29 CB SER A 2 -2.205 0.798 -0.843 1.00 0.00 C ATOM 30 OG SER A 2 -1.925 1.179 0.491 1.00 0.00 O ATOM 0 HA SER A 2 -2.741 2.861 -1.012 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.937 -0.010 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.300 0.411 -1.311 1.00 0.00 H new ATOM 0 HG SER A 2 -1.675 0.387 1.012 1.00 0.00 H new ATOM 36 N CYS A 3 -0.639 2.766 -2.569 1.00 0.00 N ATOM 37 CA CYS A 3 0.314 3.086 -3.625 1.00 0.00 C ATOM 38 C CYS A 3 1.629 2.334 -3.436 1.00 0.00 C ATOM 39 O CYS A 3 2.333 2.534 -2.449 1.00 0.00 O ATOM 40 CB CYS A 3 0.575 4.594 -3.658 1.00 0.00 C ATOM 41 SG CYS A 3 -0.155 5.442 -5.094 1.00 0.00 S ATOM 0 H CYS A 3 -0.308 2.967 -1.625 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.120 2.772 -4.574 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.179 5.041 -2.746 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.651 4.766 -3.656 1.00 0.00 H new ATOM 46 N CYS A 4 1.956 1.480 -4.401 1.00 0.00 N ATOM 47 CA CYS A 4 3.192 0.707 -4.355 1.00 0.00 C ATOM 48 C CYS A 4 3.852 0.676 -5.730 1.00 0.00 C ATOM 49 O CYS A 4 3.176 0.784 -6.753 1.00 0.00 O ATOM 50 CB CYS A 4 2.924 -0.719 -3.870 1.00 0.00 C ATOM 51 SG CYS A 4 2.157 -0.810 -2.221 1.00 0.00 S ATOM 0 H CYS A 4 1.381 1.306 -5.225 1.00 0.00 H new ATOM 0 HA CYS A 4 3.868 1.191 -3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.276 -1.220 -4.589 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.865 -1.268 -3.852 1.00 0.00 H new ATOM 56 N PRO A 5 5.187 0.541 -5.773 1.00 0.00 N ATOM 57 CA PRO A 5 5.936 0.512 -7.032 1.00 0.00 C ATOM 58 C PRO A 5 5.865 -0.835 -7.748 1.00 0.00 C ATOM 59 O PRO A 5 6.513 -1.027 -8.776 1.00 0.00 O ATOM 60 CB PRO A 5 7.368 0.797 -6.581 1.00 0.00 C ATOM 61 CG PRO A 5 7.443 0.241 -5.202 1.00 0.00 C ATOM 62 CD PRO A 5 6.074 0.420 -4.599 1.00 0.00 C ATOM 0 HA PRO A 5 5.536 1.224 -7.754 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.094 0.321 -7.241 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.582 1.866 -6.590 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.724 -0.812 -5.222 1.00 0.00 H new ATOM 0 HG3 PRO A 5 8.198 0.762 -4.613 1.00 0.00 H new ATOM 0 HD2 PRO A 5 5.798 -0.429 -3.974 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.027 1.308 -3.969 1.00 0.00 H new ATOM 70 N ASN A 6 5.079 -1.767 -7.209 1.00 0.00 N ATOM 71 CA ASN A 6 4.937 -3.090 -7.814 1.00 0.00 C ATOM 72 C ASN A 6 4.213 -4.048 -6.875 1.00 0.00 C ATOM 73 O ASN A 6 4.030 -3.757 -5.691 1.00 0.00 O ATOM 74 CB ASN A 6 6.310 -3.666 -8.181 1.00 0.00 C ATOM 75 CG ASN A 6 6.578 -3.619 -9.672 1.00 0.00 C ATOM 76 OD1 ASN A 6 5.674 -3.824 -10.483 1.00 0.00 O ATOM 77 ND2 ASN A 6 7.823 -3.346 -10.041 1.00 0.00 N ATOM 0 H ASN A 6 4.533 -1.631 -6.358 1.00 0.00 H new ATOM 0 HA ASN A 6 4.343 -2.976 -8.721 1.00 0.00 H new ATOM 0 HB2 ASN A 6 7.086 -3.108 -7.658 1.00 0.00 H new ATOM 0 HB3 ASN A 6 6.372 -4.698 -7.836 1.00 0.00 H new ATOM 0 HD21 ASN A 6 8.063 -3.299 -11.031 1.00 0.00 H new ATOM 0 HD22 ASN A 6 8.540 -3.183 -9.334 1.00 0.00 H new ATOM 84 N THR A 7 3.810 -5.197 -7.412 1.00 0.00 N ATOM 85 CA THR A 7 3.108 -6.209 -6.630 1.00 0.00 C ATOM 86 C THR A 7 3.850 -6.514 -5.331 1.00 0.00 C ATOM 87 O THR A 7 3.244 -6.926 -4.342 1.00 0.00 O ATOM 88 CB THR A 7 2.943 -7.490 -7.448 1.00 0.00 C ATOM 89 OG1 THR A 7 4.193 -8.132 -7.631 1.00 0.00 O ATOM 90 CG2 THR A 7 2.344 -7.253 -8.818 1.00 0.00 C ATOM 0 H THR A 7 3.959 -5.450 -8.389 1.00 0.00 H new ATOM 0 HA THR A 7 2.124 -5.815 -6.378 1.00 0.00 H new ATOM 0 HB THR A 7 2.258 -8.114 -6.873 1.00 0.00 H new ATOM 0 HG1 THR A 7 4.067 -8.950 -8.155 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.254 -8.203 -9.345 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.357 -6.803 -8.711 1.00 0.00 H new ATOM 0 HG23 THR A 7 2.989 -6.582 -9.386 1.00 0.00 H new ATOM 98 N THR A 8 5.165 -6.309 -5.341 1.00 0.00 N ATOM 99 CA THR A 8 5.987 -6.563 -4.162 1.00 0.00 C ATOM 100 C THR A 8 5.448 -5.817 -2.946 1.00 0.00 C ATOM 101 O THR A 8 5.374 -6.372 -1.853 1.00 0.00 O ATOM 102 CB THR A 8 7.435 -6.153 -4.425 1.00 0.00 C ATOM 103 OG1 THR A 8 7.495 -5.076 -5.343 1.00 0.00 O ATOM 104 CG2 THR A 8 8.282 -7.278 -4.978 1.00 0.00 C ATOM 0 H THR A 8 5.683 -5.968 -6.151 1.00 0.00 H new ATOM 0 HA THR A 8 5.951 -7.632 -3.952 1.00 0.00 H new ATOM 0 HB THR A 8 7.834 -5.862 -3.453 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.431 -4.828 -5.496 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.299 -6.921 -5.142 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.298 -8.104 -4.267 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.860 -7.620 -5.923 1.00 0.00 H new ATOM 112 N GLY A 9 5.059 -4.561 -3.147 1.00 0.00 N ATOM 113 CA GLY A 9 4.520 -3.772 -2.056 1.00 0.00 C ATOM 114 C GLY A 9 3.052 -4.062 -1.842 1.00 0.00 C ATOM 115 O GLY A 9 2.590 -4.219 -0.708 1.00 0.00 O ATOM 0 H GLY A 9 5.108 -4.078 -4.044 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.073 -3.987 -1.141 1.00 0.00 H new ATOM 0 HA3 GLY A 9 4.656 -2.712 -2.269 1.00 0.00 H new ATOM 119 N ARG A 10 2.323 -4.156 -2.949 1.00 0.00 N ATOM 120 CA ARG A 10 0.902 -4.452 -2.910 1.00 0.00 C ATOM 121 C ARG A 10 0.665 -5.753 -2.150 1.00 0.00 C ATOM 122 O ARG A 10 -0.354 -5.917 -1.490 1.00 0.00 O ATOM 123 CB ARG A 10 0.361 -4.554 -4.343 1.00 0.00 C ATOM 124 CG ARG A 10 -1.030 -5.160 -4.453 1.00 0.00 C ATOM 125 CD ARG A 10 -2.071 -4.111 -4.812 1.00 0.00 C ATOM 126 NE ARG A 10 -2.136 -3.871 -6.253 1.00 0.00 N ATOM 127 CZ ARG A 10 -2.532 -4.783 -7.139 1.00 0.00 C ATOM 128 NH1 ARG A 10 -2.908 -5.992 -6.737 1.00 0.00 N ATOM 129 NH2 ARG A 10 -2.559 -4.484 -8.430 1.00 0.00 N ATOM 0 H ARG A 10 2.699 -4.030 -3.889 1.00 0.00 H new ATOM 0 HA ARG A 10 0.375 -3.651 -2.393 1.00 0.00 H new ATOM 0 HB2 ARG A 10 0.344 -3.557 -4.783 1.00 0.00 H new ATOM 0 HB3 ARG A 10 1.052 -5.153 -4.936 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -1.027 -5.944 -5.210 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -1.298 -5.631 -3.507 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.049 -4.434 -4.454 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -1.836 -3.178 -4.300 1.00 0.00 H new ATOM 0 HE ARG A 10 -1.862 -2.952 -6.600 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -2.895 -6.227 -5.744 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -3.210 -6.686 -7.421 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.277 -3.556 -8.745 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -2.862 -5.182 -9.109 1.00 0.00 H new ATOM 143 N ASN A 11 1.623 -6.670 -2.248 1.00 0.00 N ATOM 144 CA ASN A 11 1.533 -7.955 -1.577 1.00 0.00 C ATOM 145 C ASN A 11 1.460 -7.793 -0.066 1.00 0.00 C ATOM 146 O ASN A 11 0.528 -8.277 0.563 1.00 0.00 O ATOM 147 CB ASN A 11 2.739 -8.812 -1.954 1.00 0.00 C ATOM 148 CG ASN A 11 2.544 -9.551 -3.264 1.00 0.00 C ATOM 149 OD1 ASN A 11 3.550 -9.491 -4.130 1.00 0.00 O flip ATOM 150 ND2 ASN A 11 1.505 -10.167 -3.495 1.00 0.00 N flip ATOM 0 H ASN A 11 2.476 -6.541 -2.792 1.00 0.00 H new ATOM 0 HA ASN A 11 0.615 -8.446 -1.901 1.00 0.00 H new ATOM 0 HB2 ASN A 11 3.622 -8.177 -2.027 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.930 -9.533 -1.159 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.758 -10.186 -2.800 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.390 -10.659 -4.381 1.00 0.00 H new ATOM 157 N ILE A 12 2.443 -7.121 0.517 1.00 0.00 N ATOM 158 CA ILE A 12 2.453 -6.925 1.961 1.00 0.00 C ATOM 159 C ILE A 12 1.250 -6.113 2.408 1.00 0.00 C ATOM 160 O ILE A 12 0.570 -6.482 3.361 1.00 0.00 O ATOM 161 CB ILE A 12 3.747 -6.237 2.441 1.00 0.00 C ATOM 162 CG1 ILE A 12 4.957 -7.118 2.142 1.00 0.00 C ATOM 163 CG2 ILE A 12 3.674 -5.925 3.931 1.00 0.00 C ATOM 164 CD1 ILE A 12 5.595 -6.822 0.807 1.00 0.00 C ATOM 0 H ILE A 12 3.233 -6.708 0.022 1.00 0.00 H new ATOM 0 HA ILE A 12 2.406 -7.916 2.412 1.00 0.00 H new ATOM 0 HB ILE A 12 3.855 -5.297 1.901 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.699 -6.984 2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.651 -8.164 2.167 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.598 -5.440 4.247 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.831 -5.261 4.123 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.541 -6.851 4.491 1.00 0.00 H new ATOM 0 HD11 ILE A 12 6.449 -7.483 0.657 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.867 -6.984 0.012 1.00 0.00 H new ATOM 0 HD13 ILE A 12 5.931 -5.785 0.786 1.00 0.00 H new ATOM 176 N TYR A 13 0.986 -5.012 1.721 1.00 0.00 N ATOM 177 CA TYR A 13 -0.141 -4.171 2.072 1.00 0.00 C ATOM 178 C TYR A 13 -1.456 -4.930 1.910 1.00 0.00 C ATOM 179 O TYR A 13 -2.370 -4.788 2.725 1.00 0.00 O ATOM 180 CB TYR A 13 -0.140 -2.907 1.216 1.00 0.00 C ATOM 181 CG TYR A 13 -0.822 -1.735 1.881 1.00 0.00 C ATOM 182 CD1 TYR A 13 -2.205 -1.609 1.859 1.00 0.00 C ATOM 183 CD2 TYR A 13 -0.083 -0.759 2.538 1.00 0.00 C ATOM 184 CE1 TYR A 13 -2.833 -0.542 2.472 1.00 0.00 C ATOM 185 CE2 TYR A 13 -0.705 0.311 3.153 1.00 0.00 C ATOM 186 CZ TYR A 13 -2.079 0.414 3.118 1.00 0.00 C ATOM 187 OH TYR A 13 -2.702 1.475 3.732 1.00 0.00 O ATOM 0 H TYR A 13 1.533 -4.685 0.925 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.045 -3.884 3.119 1.00 0.00 H new ATOM 0 HB2 TYR A 13 0.890 -2.635 0.983 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -0.636 -3.118 0.269 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.799 -2.357 1.355 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.994 -0.838 2.569 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.909 -0.457 2.445 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.117 1.063 3.659 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.388 1.548 4.657 1.00 0.00 H new ATOM 197 N ASN A 14 -1.544 -5.744 0.861 1.00 0.00 N ATOM 198 CA ASN A 14 -2.742 -6.525 0.601 1.00 0.00 C ATOM 199 C ASN A 14 -2.907 -7.635 1.633 1.00 0.00 C ATOM 200 O ASN A 14 -3.944 -7.726 2.290 1.00 0.00 O ATOM 201 CB ASN A 14 -2.690 -7.116 -0.803 1.00 0.00 C ATOM 202 CG ASN A 14 -3.174 -6.139 -1.860 1.00 0.00 C ATOM 203 OD1 ASN A 14 -2.655 -4.914 -1.821 1.00 0.00 O flip ATOM 204 ND2 ASN A 14 -4.005 -6.480 -2.701 1.00 0.00 N flip ATOM 0 H ASN A 14 -0.797 -5.877 0.179 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.603 -5.861 0.676 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.667 -7.416 -1.030 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.302 -8.017 -0.838 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -4.377 -7.430 -2.695 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -4.322 -5.813 -3.405 1.00 0.00 H new ATOM 211 N THR A 15 -1.885 -8.478 1.783 1.00 0.00 N ATOM 212 CA THR A 15 -1.952 -9.565 2.752 1.00 0.00 C ATOM 213 C THR A 15 -2.097 -9.001 4.159 1.00 0.00 C ATOM 214 O THR A 15 -2.826 -9.544 4.989 1.00 0.00 O ATOM 215 CB THR A 15 -0.712 -10.452 2.669 1.00 0.00 C ATOM 216 OG1 THR A 15 -0.181 -10.456 1.357 1.00 0.00 O ATOM 217 CG2 THR A 15 -0.978 -11.890 3.061 1.00 0.00 C ATOM 0 H THR A 15 -1.015 -8.429 1.253 1.00 0.00 H new ATOM 0 HA THR A 15 -2.824 -10.176 2.518 1.00 0.00 H new ATOM 0 HB THR A 15 -0.004 -10.023 3.378 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.412 -9.684 1.242 1.00 0.00 H new ATOM 0 HG21 THR A 15 -0.056 -12.466 2.980 1.00 0.00 H new ATOM 0 HG22 THR A 15 -1.339 -11.926 4.089 1.00 0.00 H new ATOM 0 HG23 THR A 15 -1.731 -12.315 2.397 1.00 0.00 H new ATOM 225 N CYS A 16 -1.407 -7.890 4.414 1.00 0.00 N ATOM 226 CA CYS A 16 -1.471 -7.235 5.712 1.00 0.00 C ATOM 227 C CYS A 16 -2.915 -6.877 6.041 1.00 0.00 C ATOM 228 O CYS A 16 -3.467 -7.339 7.038 1.00 0.00 O ATOM 229 CB CYS A 16 -0.599 -5.979 5.708 1.00 0.00 C ATOM 230 SG CYS A 16 -0.921 -4.824 7.079 1.00 0.00 S ATOM 0 H CYS A 16 -0.799 -7.428 3.737 1.00 0.00 H new ATOM 0 HA CYS A 16 -1.096 -7.917 6.475 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.448 -6.280 5.743 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -0.748 -5.453 4.765 1.00 0.00 H new ATOM 235 N ARG A 17 -3.532 -6.070 5.179 1.00 0.00 N ATOM 236 CA ARG A 17 -4.923 -5.681 5.372 1.00 0.00 C ATOM 237 C ARG A 17 -5.784 -6.931 5.493 1.00 0.00 C ATOM 238 O ARG A 17 -6.755 -6.969 6.247 1.00 0.00 O ATOM 239 CB ARG A 17 -5.402 -4.817 4.205 1.00 0.00 C ATOM 240 CG ARG A 17 -5.536 -3.343 4.553 1.00 0.00 C ATOM 241 CD ARG A 17 -6.757 -2.723 3.892 1.00 0.00 C ATOM 242 NE ARG A 17 -7.988 -3.424 4.246 1.00 0.00 N ATOM 243 CZ ARG A 17 -8.616 -3.279 5.410 1.00 0.00 C ATOM 244 NH1 ARG A 17 -8.133 -2.456 6.335 1.00 0.00 N ATOM 245 NH2 ARG A 17 -9.731 -3.955 5.651 1.00 0.00 N ATOM 0 H ARG A 17 -3.092 -5.677 4.347 1.00 0.00 H new ATOM 0 HA ARG A 17 -5.008 -5.095 6.287 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.704 -4.924 3.375 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -6.367 -5.189 3.860 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.609 -3.229 5.635 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.639 -2.810 4.236 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -6.838 -1.677 4.189 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -6.630 -2.738 2.810 1.00 0.00 H new ATOM 0 HE ARG A 17 -8.390 -4.063 3.560 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -7.277 -1.932 6.154 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -8.618 -2.349 7.226 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -10.108 -4.586 4.944 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.212 -3.844 6.543 1.00 0.00 H new ATOM 259 N LEU A 18 -5.396 -7.959 4.745 1.00 0.00 N ATOM 260 CA LEU A 18 -6.094 -9.234 4.753 1.00 0.00 C ATOM 261 C LEU A 18 -6.133 -9.826 6.160 1.00 0.00 C ATOM 262 O LEU A 18 -6.984 -10.661 6.469 1.00 0.00 O ATOM 263 CB LEU A 18 -5.402 -10.198 3.787 1.00 0.00 C ATOM 264 CG LEU A 18 -6.168 -10.472 2.495 1.00 0.00 C ATOM 265 CD1 LEU A 18 -5.420 -11.477 1.633 1.00 0.00 C ATOM 266 CD2 LEU A 18 -7.573 -10.966 2.803 1.00 0.00 C ATOM 0 H LEU A 18 -4.591 -7.929 4.119 1.00 0.00 H new ATOM 0 HA LEU A 18 -7.123 -9.075 4.430 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.422 -9.794 3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.233 -11.145 4.300 1.00 0.00 H new ATOM 0 HG LEU A 18 -6.249 -9.539 1.937 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.981 -11.659 0.717 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.436 -11.081 1.383 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.306 -12.412 2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.104 -11.156 1.871 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -7.516 -11.887 3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -8.107 -10.209 3.377 1.00 0.00 H new ATOM 278 N GLY A 19 -5.214 -9.381 7.009 1.00 0.00 N ATOM 279 CA GLY A 19 -5.164 -9.866 8.373 1.00 0.00 C ATOM 280 C GLY A 19 -5.877 -8.939 9.341 1.00 0.00 C ATOM 281 O GLY A 19 -5.880 -9.175 10.548 1.00 0.00 O ATOM 0 H GLY A 19 -4.501 -8.690 6.775 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.617 -10.856 8.421 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.124 -9.977 8.679 1.00 0.00 H new ATOM 285 N GLY A 20 -6.488 -7.884 8.806 1.00 0.00 N ATOM 286 CA GLY A 20 -7.202 -6.938 9.640 1.00 0.00 C ATOM 287 C GLY A 20 -6.291 -6.182 10.589 1.00 0.00 C ATOM 288 O GLY A 20 -6.591 -6.065 11.777 1.00 0.00 O ATOM 0 H GLY A 20 -6.500 -7.670 7.809 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -7.728 -6.225 9.004 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -7.959 -7.469 10.217 1.00 0.00 H new ATOM 292 N GLY A 21 -5.185 -5.657 10.069 1.00 0.00 N ATOM 293 CA GLY A 21 -4.265 -4.914 10.891 1.00 0.00 C ATOM 294 C GLY A 21 -4.282 -3.439 10.562 1.00 0.00 C ATOM 295 O GLY A 21 -5.199 -2.947 9.904 1.00 0.00 O ATOM 0 H GLY A 21 -4.915 -5.737 9.089 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.521 -5.055 11.941 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.257 -5.305 10.753 1.00 0.00 H new ATOM 299 N SER A 22 -3.264 -2.737 11.022 1.00 0.00 N ATOM 300 CA SER A 22 -3.147 -1.304 10.780 1.00 0.00 C ATOM 301 C SER A 22 -2.815 -1.011 9.327 1.00 0.00 C ATOM 302 O SER A 22 -2.152 -1.800 8.653 1.00 0.00 O ATOM 303 CB SER A 22 -2.091 -0.677 11.687 1.00 0.00 C ATOM 304 OG SER A 22 -1.616 -1.607 12.645 1.00 0.00 O ATOM 0 H SER A 22 -2.500 -3.135 11.569 1.00 0.00 H new ATOM 0 HA SER A 22 -4.116 -0.861 11.009 1.00 0.00 H new ATOM 0 HB2 SER A 22 -1.258 -0.316 11.083 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.514 0.189 12.196 1.00 0.00 H new ATOM 0 HG SER A 22 -0.940 -1.178 13.210 1.00 0.00 H new ATOM 310 N ARG A 23 -3.267 0.141 8.863 1.00 0.00 N ATOM 311 CA ARG A 23 -3.012 0.571 7.496 1.00 0.00 C ATOM 312 C ARG A 23 -1.548 0.948 7.325 1.00 0.00 C ATOM 313 O ARG A 23 -0.900 0.573 6.348 1.00 0.00 O ATOM 314 CB ARG A 23 -3.909 1.758 7.136 1.00 0.00 C ATOM 315 CG ARG A 23 -4.955 1.431 6.084 1.00 0.00 C ATOM 316 CD ARG A 23 -6.171 2.336 6.205 1.00 0.00 C ATOM 317 NE ARG A 23 -6.094 3.481 5.301 1.00 0.00 N ATOM 318 CZ ARG A 23 -7.109 4.308 5.067 1.00 0.00 C ATOM 319 NH1 ARG A 23 -8.278 4.125 5.668 1.00 0.00 N ATOM 320 NH2 ARG A 23 -6.954 5.326 4.230 1.00 0.00 N ATOM 0 H ARG A 23 -3.816 0.800 9.415 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.241 -0.256 6.824 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.410 2.111 8.037 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.287 2.577 6.776 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -4.519 1.537 5.091 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -5.263 0.391 6.187 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.072 1.763 5.988 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.258 2.690 7.232 1.00 0.00 H new ATOM 0 HE ARG A 23 -5.211 3.656 4.822 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.403 3.346 6.314 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.052 4.763 5.484 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.057 5.474 3.767 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -7.732 5.961 4.050 1.00 0.00 H new ATOM 334 N GLU A 24 -1.045 1.705 8.288 1.00 0.00 N ATOM 335 CA GLU A 24 0.336 2.168 8.276 1.00 0.00 C ATOM 336 C GLU A 24 1.318 1.030 8.538 1.00 0.00 C ATOM 337 O GLU A 24 2.458 1.066 8.075 1.00 0.00 O ATOM 338 CB GLU A 24 0.524 3.276 9.313 1.00 0.00 C ATOM 339 CG GLU A 24 -0.704 4.154 9.483 1.00 0.00 C ATOM 340 CD GLU A 24 -0.387 5.490 10.124 1.00 0.00 C ATOM 341 OE1 GLU A 24 0.792 5.898 10.094 1.00 0.00 O ATOM 342 OE2 GLU A 24 -1.318 6.130 10.657 1.00 0.00 O ATOM 0 H GLU A 24 -1.580 2.016 9.099 1.00 0.00 H new ATOM 0 HA GLU A 24 0.546 2.561 7.281 1.00 0.00 H new ATOM 0 HB2 GLU A 24 0.776 2.826 10.273 1.00 0.00 H new ATOM 0 HB3 GLU A 24 1.370 3.898 9.020 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.162 4.323 8.508 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -1.439 3.629 10.093 1.00 0.00 H new ATOM 349 N ARG A 25 0.877 0.025 9.288 1.00 0.00 N ATOM 350 CA ARG A 25 1.730 -1.114 9.611 1.00 0.00 C ATOM 351 C ARG A 25 2.286 -1.760 8.347 1.00 0.00 C ATOM 352 O ARG A 25 3.473 -2.078 8.269 1.00 0.00 O ATOM 353 CB ARG A 25 0.949 -2.146 10.429 1.00 0.00 C ATOM 354 CG ARG A 25 1.474 -2.324 11.844 1.00 0.00 C ATOM 355 CD ARG A 25 2.929 -2.765 11.847 1.00 0.00 C ATOM 356 NE ARG A 25 3.681 -2.160 12.944 1.00 0.00 N ATOM 357 CZ ARG A 25 3.467 -2.432 14.229 1.00 0.00 C ATOM 358 NH1 ARG A 25 2.524 -3.297 14.583 1.00 0.00 N ATOM 359 NH2 ARG A 25 4.197 -1.839 15.163 1.00 0.00 N ATOM 0 H ARG A 25 -0.062 -0.024 9.682 1.00 0.00 H new ATOM 0 HA ARG A 25 2.569 -0.750 10.204 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -0.098 -1.845 10.474 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.983 -3.106 9.914 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.376 -1.386 12.390 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.868 -3.063 12.368 1.00 0.00 H new ATOM 0 HD2 ARG A 25 2.979 -3.851 11.929 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.392 -2.495 10.898 1.00 0.00 H new ATOM 0 HE ARG A 25 4.413 -1.489 12.711 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.959 -3.757 13.869 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.364 -3.502 15.569 1.00 0.00 H new ATOM 0 HH21 ARG A 25 4.923 -1.174 14.897 1.00 0.00 H new ATOM 0 HH22 ARG A 25 4.033 -2.048 16.148 1.00 0.00 H new ATOM 373 N CYS A 26 1.420 -1.950 7.360 1.00 0.00 N ATOM 374 CA CYS A 26 1.823 -2.561 6.094 1.00 0.00 C ATOM 375 C CYS A 26 2.709 -1.616 5.291 1.00 0.00 C ATOM 376 O CYS A 26 3.693 -2.038 4.687 1.00 0.00 O ATOM 377 CB CYS A 26 0.609 -2.975 5.250 1.00 0.00 C ATOM 378 SG CYS A 26 -0.979 -3.027 6.147 1.00 0.00 S ATOM 0 H CYS A 26 0.435 -1.691 7.409 1.00 0.00 H new ATOM 0 HA CYS A 26 2.390 -3.459 6.340 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.514 -2.281 4.415 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.801 -3.960 4.826 1.00 0.00 H new ATOM 383 N ALA A 27 2.351 -0.337 5.282 1.00 0.00 N ATOM 384 CA ALA A 27 3.116 0.659 4.546 1.00 0.00 C ATOM 385 C ALA A 27 4.522 0.801 5.119 1.00 0.00 C ATOM 386 O ALA A 27 5.494 0.938 4.375 1.00 0.00 O ATOM 387 CB ALA A 27 2.393 1.999 4.561 1.00 0.00 C ATOM 0 H ALA A 27 1.538 0.033 5.775 1.00 0.00 H new ATOM 0 HA ALA A 27 3.207 0.324 3.513 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.977 2.734 4.007 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.413 1.889 4.096 1.00 0.00 H new ATOM 0 HB3 ALA A 27 2.271 2.335 5.591 1.00 0.00 H new ATOM 393 N SER A 28 4.625 0.763 6.442 1.00 0.00 N ATOM 394 CA SER A 28 5.912 0.881 7.111 1.00 0.00 C ATOM 395 C SER A 28 6.755 -0.367 6.876 1.00 0.00 C ATOM 396 O SER A 28 7.966 -0.283 6.672 1.00 0.00 O ATOM 397 CB SER A 28 5.714 1.104 8.611 1.00 0.00 C ATOM 398 OG SER A 28 5.163 -0.045 9.230 1.00 0.00 O ATOM 0 H SER A 28 3.831 0.651 7.072 1.00 0.00 H new ATOM 0 HA SER A 28 6.437 1.740 6.693 1.00 0.00 H new ATOM 0 HB2 SER A 28 6.670 1.347 9.075 1.00 0.00 H new ATOM 0 HB3 SER A 28 5.056 1.958 8.771 1.00 0.00 H new ATOM 0 HG SER A 28 4.537 -0.480 8.614 1.00 0.00 H new ATOM 404 N LEU A 29 6.104 -1.525 6.908 1.00 0.00 N ATOM 405 CA LEU A 29 6.786 -2.797 6.700 1.00 0.00 C ATOM 406 C LEU A 29 7.233 -2.947 5.249 1.00 0.00 C ATOM 407 O LEU A 29 8.409 -3.186 4.973 1.00 0.00 O ATOM 408 CB LEU A 29 5.867 -3.959 7.085 1.00 0.00 C ATOM 409 CG LEU A 29 6.531 -5.067 7.904 1.00 0.00 C ATOM 410 CD1 LEU A 29 5.533 -5.686 8.871 1.00 0.00 C ATOM 411 CD2 LEU A 29 7.115 -6.130 6.986 1.00 0.00 C ATOM 0 H LEU A 29 5.102 -1.609 7.077 1.00 0.00 H new ATOM 0 HA LEU A 29 7.671 -2.814 7.336 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.025 -3.563 7.653 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.459 -4.397 6.174 1.00 0.00 H new ATOM 0 HG LEU A 29 7.344 -4.628 8.483 1.00 0.00 H new ATOM 0 HD11 LEU A 29 6.023 -6.472 9.445 1.00 0.00 H new ATOM 0 HD12 LEU A 29 5.161 -4.919 9.550 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.700 -6.111 8.311 1.00 0.00 H new ATOM 0 HD21 LEU A 29 7.584 -6.911 7.585 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.320 -6.565 6.381 1.00 0.00 H new ATOM 0 HD23 LEU A 29 7.861 -5.677 6.333 1.00 0.00 H new ATOM 423 N SER A 30 6.287 -2.809 4.327 1.00 0.00 N ATOM 424 CA SER A 30 6.582 -2.931 2.905 1.00 0.00 C ATOM 425 C SER A 30 7.343 -1.711 2.400 1.00 0.00 C ATOM 426 O SER A 30 8.351 -1.839 1.704 1.00 0.00 O ATOM 427 CB SER A 30 5.289 -3.109 2.106 1.00 0.00 C ATOM 428 OG SER A 30 5.473 -4.023 1.040 1.00 0.00 O ATOM 0 H SER A 30 5.309 -2.612 4.539 1.00 0.00 H new ATOM 0 HA SER A 30 7.210 -3.811 2.765 1.00 0.00 H new ATOM 0 HB2 SER A 30 4.497 -3.467 2.764 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.965 -2.146 1.712 1.00 0.00 H new ATOM 0 HG SER A 30 6.402 -3.983 0.732 1.00 0.00 H new ATOM 434 N GLY A 31 6.853 -0.528 2.753 1.00 0.00 N ATOM 435 CA GLY A 31 7.496 0.700 2.327 1.00 0.00 C ATOM 436 C GLY A 31 6.727 1.393 1.222 1.00 0.00 C ATOM 437 O GLY A 31 7.311 2.072 0.377 1.00 0.00 O ATOM 0 H GLY A 31 6.020 -0.398 3.328 1.00 0.00 H new ATOM 0 HA2 GLY A 31 7.591 1.373 3.179 1.00 0.00 H new ATOM 0 HA3 GLY A 31 8.506 0.479 1.981 1.00 0.00 H new ATOM 441 N CYS A 32 5.412 1.213 1.227 1.00 0.00 N ATOM 442 CA CYS A 32 4.549 1.811 0.222 1.00 0.00 C ATOM 443 C CYS A 32 4.073 3.193 0.655 1.00 0.00 C ATOM 444 O CYS A 32 4.414 3.670 1.737 1.00 0.00 O ATOM 445 CB CYS A 32 3.345 0.904 -0.020 1.00 0.00 C ATOM 446 SG CYS A 32 3.728 -0.612 -0.952 1.00 0.00 S ATOM 0 H CYS A 32 4.919 0.653 1.923 1.00 0.00 H new ATOM 0 HA CYS A 32 5.121 1.923 -0.699 1.00 0.00 H new ATOM 0 HB2 CYS A 32 2.914 0.627 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 32 2.583 1.466 -0.560 1.00 0.00 H new ATOM 451 N LYS A 33 3.273 3.823 -0.196 1.00 0.00 N ATOM 452 CA LYS A 33 2.733 5.145 0.089 1.00 0.00 C ATOM 453 C LYS A 33 1.210 5.096 0.125 1.00 0.00 C ATOM 454 O LYS A 33 0.584 4.398 -0.673 1.00 0.00 O ATOM 455 CB LYS A 33 3.205 6.153 -0.962 1.00 0.00 C ATOM 456 CG LYS A 33 3.966 7.331 -0.377 1.00 0.00 C ATOM 457 CD LYS A 33 3.147 8.055 0.679 1.00 0.00 C ATOM 458 CE LYS A 33 3.583 7.672 2.084 1.00 0.00 C ATOM 459 NZ LYS A 33 3.591 8.844 3.003 1.00 0.00 N ATOM 0 H LYS A 33 2.983 3.436 -1.094 1.00 0.00 H new ATOM 0 HA LYS A 33 3.097 5.465 1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.842 5.642 -1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.340 6.526 -1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.900 6.980 0.063 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.230 8.026 -1.174 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.251 9.132 0.546 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.091 7.818 0.548 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.912 6.908 2.476 1.00 0.00 H new ATOM 0 HE3 LYS A 33 4.580 7.233 2.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.894 8.540 3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.250 9.563 2.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.634 9.248 3.058 1.00 0.00 H new ATOM 473 N ILE A 34 0.616 5.830 1.058 1.00 0.00 N ATOM 474 CA ILE A 34 -0.832 5.854 1.193 1.00 0.00 C ATOM 475 C ILE A 34 -1.450 6.973 0.358 1.00 0.00 C ATOM 476 O ILE A 34 -1.027 8.126 0.435 1.00 0.00 O ATOM 477 CB ILE A 34 -1.256 6.005 2.672 1.00 0.00 C ATOM 478 CG1 ILE A 34 -2.643 5.398 2.886 1.00 0.00 C ATOM 479 CG2 ILE A 34 -1.232 7.465 3.109 1.00 0.00 C ATOM 480 CD1 ILE A 34 -2.709 3.923 2.552 1.00 0.00 C ATOM 0 H ILE A 34 1.114 6.414 1.730 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.203 4.899 0.821 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.537 5.466 3.289 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.938 5.542 3.925 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.366 5.935 2.272 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.535 7.537 4.154 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.223 7.862 2.996 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.920 8.041 2.491 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -3.720 3.555 2.726 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -2.444 3.775 1.505 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -2.010 3.375 3.184 1.00 0.00 H new ATOM 492 N ILE A 35 -2.454 6.621 -0.439 1.00 0.00 N ATOM 493 CA ILE A 35 -3.133 7.590 -1.290 1.00 0.00 C ATOM 494 C ILE A 35 -4.555 7.847 -0.801 1.00 0.00 C ATOM 495 O ILE A 35 -4.981 7.299 0.213 1.00 0.00 O ATOM 496 CB ILE A 35 -3.183 7.122 -2.761 1.00 0.00 C ATOM 497 CG1 ILE A 35 -3.177 5.593 -2.851 1.00 0.00 C ATOM 498 CG2 ILE A 35 -2.017 7.706 -3.543 1.00 0.00 C ATOM 499 CD1 ILE A 35 -3.670 5.064 -4.180 1.00 0.00 C ATOM 0 H ILE A 35 -2.815 5.670 -0.513 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.557 8.514 -1.235 1.00 0.00 H new ATOM 0 HB ILE A 35 -4.113 7.482 -3.200 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -2.163 5.231 -2.678 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -3.800 5.188 -2.054 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -2.067 7.367 -4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.069 8.794 -3.515 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -1.078 7.376 -3.098 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -3.638 3.974 -4.172 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -4.695 5.396 -4.346 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -3.033 5.440 -4.980 1.00 0.00 H new ATOM 511 N SER A 36 -5.283 8.685 -1.532 1.00 0.00 N ATOM 512 CA SER A 36 -6.659 9.013 -1.172 1.00 0.00 C ATOM 513 C SER A 36 -7.447 9.480 -2.389 1.00 0.00 C ATOM 514 O SER A 36 -8.598 9.093 -2.587 1.00 0.00 O ATOM 515 CB SER A 36 -6.682 10.093 -0.089 1.00 0.00 C ATOM 516 OG SER A 36 -6.023 11.269 -0.526 1.00 0.00 O ATOM 0 H SER A 36 -4.945 9.149 -2.375 1.00 0.00 H new ATOM 0 HA SER A 36 -7.130 8.109 -0.785 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.714 10.327 0.174 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.201 9.717 0.814 1.00 0.00 H new ATOM 0 HG SER A 36 -6.053 11.944 0.184 1.00 0.00 H new ATOM 522 N ALA A 37 -6.814 10.313 -3.198 1.00 0.00 N ATOM 523 CA ALA A 37 -7.442 10.842 -4.401 1.00 0.00 C ATOM 524 C ALA A 37 -7.657 9.744 -5.437 1.00 0.00 C ATOM 525 O ALA A 37 -8.764 9.226 -5.587 1.00 0.00 O ATOM 526 CB ALA A 37 -6.599 11.966 -4.986 1.00 0.00 C ATOM 0 H ALA A 37 -5.860 10.640 -3.044 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.418 11.241 -4.126 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -7.080 12.352 -5.885 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -6.502 12.767 -4.253 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -5.610 11.585 -5.239 1.00 0.00 H new ATOM 532 N SER A 38 -6.593 9.396 -6.148 1.00 0.00 N ATOM 533 CA SER A 38 -6.660 8.360 -7.172 1.00 0.00 C ATOM 534 C SER A 38 -5.283 8.100 -7.775 1.00 0.00 C ATOM 535 O SER A 38 -4.744 7.000 -7.667 1.00 0.00 O ATOM 536 CB SER A 38 -7.646 8.764 -8.271 1.00 0.00 C ATOM 537 OG SER A 38 -8.844 8.013 -8.183 1.00 0.00 O ATOM 0 H SER A 38 -5.671 9.817 -6.035 1.00 0.00 H new ATOM 0 HA SER A 38 -7.008 7.440 -6.702 1.00 0.00 H new ATOM 0 HB2 SER A 38 -7.873 9.827 -8.188 1.00 0.00 H new ATOM 0 HB3 SER A 38 -7.188 8.611 -9.248 1.00 0.00 H new ATOM 0 HG SER A 38 -9.254 8.153 -7.304 1.00 0.00 H new ATOM 543 N THR A 39 -4.719 9.124 -8.408 1.00 0.00 N ATOM 544 CA THR A 39 -3.404 9.007 -9.027 1.00 0.00 C ATOM 545 C THR A 39 -2.304 9.010 -7.971 1.00 0.00 C ATOM 546 O THR A 39 -2.351 9.782 -7.013 1.00 0.00 O ATOM 547 CB THR A 39 -3.179 10.151 -10.016 1.00 0.00 C ATOM 548 OG1 THR A 39 -1.836 10.169 -10.468 1.00 0.00 O ATOM 549 CG2 THR A 39 -3.485 11.515 -9.435 1.00 0.00 C ATOM 0 H THR A 39 -5.152 10.043 -8.506 1.00 0.00 H new ATOM 0 HA THR A 39 -3.366 8.059 -9.564 1.00 0.00 H new ATOM 0 HB THR A 39 -3.870 9.960 -10.837 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.714 10.907 -11.101 1.00 0.00 H new ATOM 0 HG21 THR A 39 -3.304 12.281 -10.189 1.00 0.00 H new ATOM 0 HG22 THR A 39 -4.529 11.552 -9.123 1.00 0.00 H new ATOM 0 HG23 THR A 39 -2.843 11.696 -8.573 1.00 0.00 H new ATOM 557 N CYS A 40 -1.315 8.140 -8.149 1.00 0.00 N ATOM 558 CA CYS A 40 -0.206 8.042 -7.209 1.00 0.00 C ATOM 559 C CYS A 40 0.580 9.351 -7.156 1.00 0.00 C ATOM 560 O CYS A 40 0.879 9.944 -8.192 1.00 0.00 O ATOM 561 CB CYS A 40 0.723 6.894 -7.604 1.00 0.00 C ATOM 562 SG CYS A 40 1.455 6.012 -6.189 1.00 0.00 S ATOM 0 H CYS A 40 -1.260 7.493 -8.936 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.617 7.845 -6.219 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.166 6.183 -8.213 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.525 7.288 -8.228 1.00 0.00 H new ATOM 567 N PRO A 41 0.931 9.820 -5.945 1.00 0.00 N ATOM 568 CA PRO A 41 1.689 11.063 -5.771 1.00 0.00 C ATOM 569 C PRO A 41 3.045 11.009 -6.466 1.00 0.00 C ATOM 570 O PRO A 41 3.345 11.834 -7.329 1.00 0.00 O ATOM 571 CB PRO A 41 1.871 11.177 -4.252 1.00 0.00 C ATOM 572 CG PRO A 41 1.620 9.805 -3.722 1.00 0.00 C ATOM 573 CD PRO A 41 0.623 9.181 -4.655 1.00 0.00 C ATOM 0 HA PRO A 41 1.171 11.916 -6.209 1.00 0.00 H new ATOM 0 HB2 PRO A 41 2.875 11.518 -4.001 1.00 0.00 H new ATOM 0 HB3 PRO A 41 1.173 11.897 -3.825 1.00 0.00 H new ATOM 0 HG2 PRO A 41 2.542 9.224 -3.689 1.00 0.00 H new ATOM 0 HG3 PRO A 41 1.232 9.844 -2.704 1.00 0.00 H new ATOM 0 HD2 PRO A 41 0.738 8.098 -4.703 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.402 9.379 -4.341 1.00 0.00 H new ATOM 581 N SER A 42 3.860 10.030 -6.086 1.00 0.00 N ATOM 582 CA SER A 42 5.183 9.867 -6.676 1.00 0.00 C ATOM 583 C SER A 42 5.075 9.393 -8.125 1.00 0.00 C ATOM 584 O SER A 42 5.094 10.203 -9.051 1.00 0.00 O ATOM 585 CB SER A 42 6.017 8.882 -5.851 1.00 0.00 C ATOM 586 OG SER A 42 5.205 8.169 -4.934 1.00 0.00 O ATOM 0 H SER A 42 3.627 9.339 -5.373 1.00 0.00 H new ATOM 0 HA SER A 42 5.682 10.836 -6.671 1.00 0.00 H new ATOM 0 HB2 SER A 42 6.521 8.181 -6.516 1.00 0.00 H new ATOM 0 HB3 SER A 42 6.794 9.422 -5.310 1.00 0.00 H new ATOM 0 HG SER A 42 5.288 7.207 -5.103 1.00 0.00 H new ATOM 592 N ASP A 43 4.957 8.079 -8.317 1.00 0.00 N ATOM 593 CA ASP A 43 4.844 7.510 -9.657 1.00 0.00 C ATOM 594 C ASP A 43 4.720 5.988 -9.602 1.00 0.00 C ATOM 595 O ASP A 43 5.253 5.285 -10.459 1.00 0.00 O ATOM 596 CB ASP A 43 6.057 7.897 -10.506 1.00 0.00 C ATOM 597 CG ASP A 43 5.903 7.483 -11.957 1.00 0.00 C ATOM 598 OD1 ASP A 43 5.184 8.183 -12.700 1.00 0.00 O ATOM 599 OD2 ASP A 43 6.502 6.460 -12.349 1.00 0.00 O ATOM 0 H ASP A 43 4.937 7.392 -7.563 1.00 0.00 H new ATOM 0 HA ASP A 43 3.941 7.915 -10.114 1.00 0.00 H new ATOM 0 HB2 ASP A 43 6.205 8.976 -10.453 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.951 7.431 -10.091 1.00 0.00 H new ATOM 604 N TYR A 44 4.015 5.483 -8.592 1.00 0.00 N ATOM 605 CA TYR A 44 3.832 4.044 -8.442 1.00 0.00 C ATOM 606 C TYR A 44 2.407 3.632 -8.808 1.00 0.00 C ATOM 607 O TYR A 44 1.458 4.385 -8.592 1.00 0.00 O ATOM 608 CB TYR A 44 4.144 3.598 -7.011 1.00 0.00 C ATOM 609 CG TYR A 44 5.135 4.477 -6.278 1.00 0.00 C ATOM 610 CD1 TYR A 44 6.260 4.978 -6.920 1.00 0.00 C ATOM 611 CD2 TYR A 44 4.946 4.795 -4.939 1.00 0.00 C ATOM 612 CE1 TYR A 44 7.169 5.772 -6.247 1.00 0.00 C ATOM 613 CE2 TYR A 44 5.849 5.591 -4.260 1.00 0.00 C ATOM 614 CZ TYR A 44 6.959 6.075 -4.918 1.00 0.00 C ATOM 615 OH TYR A 44 7.862 6.867 -4.246 1.00 0.00 O ATOM 0 H TYR A 44 3.564 6.046 -7.870 1.00 0.00 H new ATOM 0 HA TYR A 44 4.527 3.554 -9.124 1.00 0.00 H new ATOM 0 HB2 TYR A 44 3.214 3.569 -6.443 1.00 0.00 H new ATOM 0 HB3 TYR A 44 4.532 2.580 -7.038 1.00 0.00 H new ATOM 0 HD1 TYR A 44 6.427 4.744 -7.961 1.00 0.00 H new ATOM 0 HD2 TYR A 44 4.079 4.414 -4.420 1.00 0.00 H new ATOM 0 HE1 TYR A 44 8.040 6.154 -6.759 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.686 5.832 -3.220 1.00 0.00 H new ATOM 0 HH TYR A 44 7.567 6.986 -3.319 1.00 0.00 H new ATOM 625 N PRO A 45 2.238 2.421 -9.371 1.00 0.00 N ATOM 626 CA PRO A 45 0.920 1.913 -9.765 1.00 0.00 C ATOM 627 C PRO A 45 0.012 1.647 -8.564 1.00 0.00 C ATOM 628 O PRO A 45 -0.857 2.458 -8.245 1.00 0.00 O ATOM 629 CB PRO A 45 1.239 0.610 -10.509 1.00 0.00 C ATOM 630 CG PRO A 45 2.589 0.198 -10.026 1.00 0.00 C ATOM 631 CD PRO A 45 3.318 1.463 -9.668 1.00 0.00 C ATOM 0 HA PRO A 45 0.373 2.635 -10.372 1.00 0.00 H new ATOM 0 HB2 PRO A 45 0.494 -0.157 -10.295 1.00 0.00 H new ATOM 0 HB3 PRO A 45 1.238 0.763 -11.588 1.00 0.00 H new ATOM 0 HG2 PRO A 45 2.507 -0.461 -9.161 1.00 0.00 H new ATOM 0 HG3 PRO A 45 3.126 -0.354 -10.798 1.00 0.00 H new ATOM 0 HD2 PRO A 45 3.971 1.318 -8.808 1.00 0.00 H new ATOM 0 HD3 PRO A 45 3.945 1.809 -10.490 1.00 0.00 H new ATOM 639 N LYS A 46 0.216 0.512 -7.903 1.00 0.00 N ATOM 640 CA LYS A 46 -0.587 0.147 -6.740 1.00 0.00 C ATOM 641 C LYS A 46 0.212 -0.708 -5.768 1.00 0.00 C ATOM 642 O LYS A 46 0.860 -1.673 -6.227 1.00 0.00 O ATOM 643 CB LYS A 46 -1.838 -0.605 -7.173 1.00 0.00 C ATOM 644 CG LYS A 46 -2.765 -0.968 -6.017 1.00 0.00 C ATOM 645 CD LYS A 46 -3.983 -1.744 -6.498 1.00 0.00 C ATOM 646 CE LYS A 46 -4.584 -2.589 -5.386 1.00 0.00 C ATOM 647 NZ LYS A 46 -6.043 -2.339 -5.224 1.00 0.00 N ATOM 648 OXT LYS A 46 0.186 -0.409 -4.556 1.00 0.00 O ATOM 0 H LYS A 46 0.931 -0.172 -8.153 1.00 0.00 H new ATOM 0 HA LYS A 46 -0.877 1.068 -6.235 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.388 0.004 -7.891 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -1.542 -1.518 -7.690 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.219 -1.564 -5.285 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.089 -0.059 -5.510 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -4.734 -1.048 -6.873 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -3.700 -2.387 -7.331 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -4.419 -3.644 -5.602 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.072 -2.372 -4.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -6.414 -2.934 -4.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -6.200 -1.337 -4.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.535 -2.570 -6.110 1.00 0.00 H new