USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 404 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 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 1.2: A 46 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 3 SER OG : rot -165:sc= 0.661 USER MOD Set 2.2: A 24 TYR OH : rot -28:sc= 1.83 USER MOD Single : A 1 VAL N :NH3+ -162:sc= 1.03 (180deg=0.42) USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 6 ASN : amide:sc=-0.00391 X(o=-0.0039,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 HIS :FLIP no HE2:sc= 0.00153 F(o=-0.53,f=0.0015) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HE2:sc= 1.17 K(o=1.2,f=-3.9!) USER MOD Single : A 23 MET CE :methyl -122:sc=-0.00424 (180deg=-0.124) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc=-0.00547 X(o=-0.0055,f=-0.19) USER MOD Single : A 39 TYR OH : rot 130:sc= 0.247 USER MOD Single : A 50 LYS NZ :NH3+ 161:sc= 1.29 (180deg=1.13) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.455 19.640 6.395 1.00 0.00 N ATOM 2 CA VAL A 1 6.478 20.668 5.975 1.00 0.00 C ATOM 3 C VAL A 1 5.136 20.449 6.582 1.00 0.00 C ATOM 4 O VAL A 1 4.739 19.316 6.853 1.00 0.00 O ATOM 5 CB VAL A 1 6.384 20.780 4.482 1.00 0.00 C ATOM 6 CG1 VAL A 1 7.765 21.099 3.882 1.00 0.00 C ATOM 7 CG2 VAL A 1 5.801 19.531 3.801 1.00 0.00 C ATOM 0 H1 VAL A 1 8.420 19.983 6.212 1.00 0.00 H new ATOM 0 H2 VAL A 1 7.342 19.449 7.411 1.00 0.00 H new ATOM 0 H3 VAL A 1 7.291 18.765 5.858 1.00 0.00 H new ATOM 0 HA VAL A 1 6.854 21.619 6.351 1.00 0.00 H new ATOM 0 HB VAL A 1 5.687 21.595 4.287 1.00 0.00 H new ATOM 0 HG11 VAL A 1 7.681 21.177 2.798 1.00 0.00 H new ATOM 0 HG12 VAL A 1 8.128 22.043 4.287 1.00 0.00 H new ATOM 0 HG13 VAL A 1 8.465 20.302 4.135 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.765 19.688 2.723 1.00 0.00 H new ATOM 0 HG22 VAL A 1 6.431 18.669 4.021 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.794 19.349 4.175 1.00 0.00 H new ATOM 19 N VAL A 2 4.364 21.519 6.846 1.00 0.00 N ATOM 20 CA VAL A 2 3.028 21.395 7.340 1.00 0.00 C ATOM 21 C VAL A 2 2.062 21.395 6.205 1.00 0.00 C ATOM 22 O VAL A 2 1.800 22.402 5.548 1.00 0.00 O ATOM 23 CB VAL A 2 2.689 22.344 8.452 1.00 0.00 C ATOM 24 CG1 VAL A 2 2.827 23.828 8.071 1.00 0.00 C ATOM 25 CG2 VAL A 2 1.295 22.029 9.018 1.00 0.00 C ATOM 0 H VAL A 2 4.671 22.483 6.715 1.00 0.00 H new ATOM 0 HA VAL A 2 2.947 20.426 7.833 1.00 0.00 H new ATOM 0 HB VAL A 2 3.433 22.184 9.233 1.00 0.00 H new ATOM 0 HG11 VAL A 2 2.565 24.449 8.927 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.856 24.034 7.775 1.00 0.00 H new ATOM 0 HG13 VAL A 2 2.159 24.054 7.240 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.063 22.726 9.824 1.00 0.00 H new ATOM 0 HG22 VAL A 2 0.551 22.128 8.228 1.00 0.00 H new ATOM 0 HG23 VAL A 2 1.281 21.010 9.404 1.00 0.00 H new ATOM 35 N SER A 3 1.502 20.212 5.898 1.00 0.00 N ATOM 36 CA SER A 3 0.486 20.035 4.908 1.00 0.00 C ATOM 37 C SER A 3 -0.724 19.444 5.545 1.00 0.00 C ATOM 38 O SER A 3 -0.693 19.023 6.700 1.00 0.00 O ATOM 39 CB SER A 3 0.959 19.134 3.754 1.00 0.00 C ATOM 40 OG SER A 3 0.096 19.206 2.629 1.00 0.00 O ATOM 0 H SER A 3 1.768 19.342 6.359 1.00 0.00 H new ATOM 0 HA SER A 3 0.252 21.013 4.487 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.966 19.426 3.457 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.016 18.102 4.101 1.00 0.00 H new ATOM 0 HG SER A 3 0.287 18.460 2.022 1.00 0.00 H new ATOM 46 N HIS A 4 -1.855 19.393 4.817 1.00 0.00 N ATOM 47 CA HIS A 4 -3.055 18.745 5.246 1.00 0.00 C ATOM 48 C HIS A 4 -3.130 17.422 4.565 1.00 0.00 C ATOM 49 O HIS A 4 -2.623 17.248 3.458 1.00 0.00 O ATOM 50 CB HIS A 4 -4.297 19.598 4.930 1.00 0.00 C ATOM 51 CG HIS A 4 -5.322 19.654 6.023 1.00 0.00 C ATOM 52 ND1 HIS A 4 -5.056 20.266 7.220 1.00 0.00 N ATOM 53 CD2 HIS A 4 -6.621 19.255 6.078 1.00 0.00 C ATOM 54 CE1 HIS A 4 -6.138 20.241 7.974 1.00 0.00 C ATOM 55 NE2 HIS A 4 -7.101 19.639 7.303 1.00 0.00 N ATOM 0 H HIS A 4 -1.936 19.820 3.894 1.00 0.00 H new ATOM 0 HA HIS A 4 -3.035 18.611 6.328 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -3.973 20.614 4.703 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -4.769 19.206 4.029 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -7.169 18.736 5.305 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -6.221 20.645 8.972 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -8.051 19.484 7.642 1.00 0.00 H new ATOM 64 N PHE A 5 -3.762 16.418 5.199 1.00 0.00 N ATOM 65 CA PHE A 5 -3.742 15.061 4.748 1.00 0.00 C ATOM 66 C PHE A 5 -4.929 14.808 3.884 1.00 0.00 C ATOM 67 O PHE A 5 -6.057 15.196 4.186 1.00 0.00 O ATOM 68 CB PHE A 5 -3.694 14.134 5.975 1.00 0.00 C ATOM 69 CG PHE A 5 -3.774 12.675 5.678 1.00 0.00 C ATOM 70 CD1 PHE A 5 -2.668 11.941 5.323 1.00 0.00 C ATOM 71 CD2 PHE A 5 -4.985 12.036 5.798 1.00 0.00 C ATOM 72 CE1 PHE A 5 -2.768 10.586 5.106 1.00 0.00 C ATOM 73 CE2 PHE A 5 -5.096 10.683 5.575 1.00 0.00 C ATOM 74 CZ PHE A 5 -3.982 9.953 5.237 1.00 0.00 C ATOM 0 H PHE A 5 -4.304 16.555 6.052 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.857 14.861 4.143 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.769 14.327 6.519 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -4.516 14.398 6.641 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.712 12.432 5.213 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.862 12.604 6.071 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.891 10.018 4.832 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.056 10.196 5.665 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.059 8.888 5.075 1.00 0.00 H new ATOM 84 N ASN A 6 -4.698 14.155 2.731 1.00 0.00 N ATOM 85 CA ASN A 6 -5.712 13.757 1.805 1.00 0.00 C ATOM 86 C ASN A 6 -5.388 12.364 1.389 1.00 0.00 C ATOM 87 O ASN A 6 -4.349 11.815 1.754 1.00 0.00 O ATOM 88 CB ASN A 6 -5.764 14.672 0.569 1.00 0.00 C ATOM 89 CG ASN A 6 -6.154 16.090 0.960 1.00 0.00 C ATOM 90 OD1 ASN A 6 -5.359 17.027 0.884 1.00 0.00 O ATOM 91 ND2 ASN A 6 -7.432 16.267 1.386 1.00 0.00 N ATOM 0 H ASN A 6 -3.759 13.892 2.431 1.00 0.00 H new ATOM 0 HA ASN A 6 -6.690 13.825 2.281 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -4.792 14.681 0.077 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.482 14.278 -0.150 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -7.756 17.196 1.654 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.067 15.471 1.438 1.00 0.00 H new ATOM 98 N ASP A 7 -6.285 11.729 0.615 1.00 0.00 N ATOM 99 CA ASP A 7 -6.140 10.369 0.198 1.00 0.00 C ATOM 100 C ASP A 7 -5.452 10.249 -1.118 1.00 0.00 C ATOM 101 O ASP A 7 -5.176 11.224 -1.814 1.00 0.00 O ATOM 102 CB ASP A 7 -7.542 9.738 0.189 1.00 0.00 C ATOM 103 CG ASP A 7 -7.541 8.216 0.179 1.00 0.00 C ATOM 104 OD1 ASP A 7 -6.505 7.593 0.535 1.00 0.00 O ATOM 105 OD2 ASP A 7 -8.594 7.633 -0.197 1.00 0.00 O ATOM 0 H ASP A 7 -7.135 12.174 0.269 1.00 0.00 H new ATOM 0 HA ASP A 7 -5.497 9.832 0.895 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -8.090 10.084 1.066 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -8.084 10.096 -0.687 1.00 0.00 H new ATOM 110 N CYS A 8 -5.157 9.001 -1.524 1.00 0.00 N ATOM 111 CA CYS A 8 -4.535 8.634 -2.758 1.00 0.00 C ATOM 112 C CYS A 8 -5.470 8.768 -3.911 1.00 0.00 C ATOM 113 O CYS A 8 -6.674 8.650 -3.690 1.00 0.00 O ATOM 114 CB CYS A 8 -4.040 7.184 -2.625 1.00 0.00 C ATOM 115 SG CYS A 8 -3.013 6.544 -3.979 1.00 0.00 S ATOM 0 H CYS A 8 -5.370 8.189 -0.945 1.00 0.00 H new ATOM 0 HA CYS A 8 -3.700 9.306 -2.956 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.471 7.103 -1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -4.910 6.536 -2.523 1.00 0.00 H new ATOM 120 N PRO A 9 -5.059 9.012 -5.120 1.00 0.00 N ATOM 121 CA PRO A 9 -5.941 9.067 -6.249 1.00 0.00 C ATOM 122 C PRO A 9 -6.664 7.816 -6.614 1.00 0.00 C ATOM 123 O PRO A 9 -6.414 6.759 -6.036 1.00 0.00 O ATOM 124 CB PRO A 9 -5.030 9.456 -7.410 1.00 0.00 C ATOM 125 CG PRO A 9 -3.972 10.358 -6.756 1.00 0.00 C ATOM 126 CD PRO A 9 -3.791 9.670 -5.393 1.00 0.00 C ATOM 0 HA PRO A 9 -6.748 9.758 -6.007 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -4.577 8.580 -7.875 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.579 9.983 -8.190 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -3.045 10.386 -7.329 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -4.315 11.388 -6.655 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.973 8.950 -5.422 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -3.550 10.395 -4.616 1.00 0.00 H new ATOM 134 N LEU A 10 -7.565 7.907 -7.608 1.00 0.00 N ATOM 135 CA LEU A 10 -8.421 6.879 -8.116 1.00 0.00 C ATOM 136 C LEU A 10 -7.778 5.569 -8.412 1.00 0.00 C ATOM 137 O LEU A 10 -8.330 4.504 -8.139 1.00 0.00 O ATOM 138 CB LEU A 10 -9.111 7.368 -9.400 1.00 0.00 C ATOM 139 CG LEU A 10 -10.108 8.523 -9.201 1.00 0.00 C ATOM 140 CD1 LEU A 10 -10.438 9.186 -10.548 1.00 0.00 C ATOM 141 CD2 LEU A 10 -11.404 8.049 -8.522 1.00 0.00 C ATOM 0 H LEU A 10 -7.706 8.787 -8.103 1.00 0.00 H new ATOM 0 HA LEU A 10 -9.119 6.691 -7.300 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.345 7.686 -10.108 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -9.636 6.528 -9.855 1.00 0.00 H new ATOM 0 HG LEU A 10 -9.632 9.252 -8.545 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -11.144 10.001 -10.389 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -9.524 9.580 -10.993 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -10.880 8.448 -11.218 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -12.081 8.894 -8.400 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -11.881 7.288 -9.140 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -11.170 7.628 -7.544 1.00 0.00 H new ATOM 153 N SER A 11 -6.571 5.587 -9.007 1.00 0.00 N ATOM 154 CA SER A 11 -5.763 4.426 -9.215 1.00 0.00 C ATOM 155 C SER A 11 -4.908 4.164 -8.023 1.00 0.00 C ATOM 156 O SER A 11 -3.697 4.379 -8.058 1.00 0.00 O ATOM 157 CB SER A 11 -4.819 4.559 -10.422 1.00 0.00 C ATOM 158 OG SER A 11 -5.541 4.662 -11.640 1.00 0.00 O ATOM 0 H SER A 11 -6.142 6.444 -9.356 1.00 0.00 H new ATOM 0 HA SER A 11 -6.464 3.612 -9.396 1.00 0.00 H new ATOM 0 HB2 SER A 11 -4.188 5.439 -10.296 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.156 3.695 -10.463 1.00 0.00 H new ATOM 0 HG SER A 11 -4.912 4.747 -12.387 1.00 0.00 H new ATOM 164 N HIS A 12 -5.477 3.698 -6.896 1.00 0.00 N ATOM 165 CA HIS A 12 -4.747 3.563 -5.674 1.00 0.00 C ATOM 166 C HIS A 12 -3.869 2.360 -5.670 1.00 0.00 C ATOM 167 O HIS A 12 -2.725 2.399 -5.219 1.00 0.00 O ATOM 168 CB HIS A 12 -5.636 3.622 -4.420 1.00 0.00 C ATOM 169 CG HIS A 12 -6.025 2.330 -3.765 1.00 0.00 C ATOM 170 ND1 HIS A 12 -5.294 1.499 -2.976 1.00 0.00 N flip ATOM 171 CD2 HIS A 12 -7.286 1.798 -3.816 1.00 0.00 C flip ATOM 172 CE1 HIS A 12 -6.133 0.495 -2.570 1.00 0.00 C flip ATOM 173 NE2 HIS A 12 -7.327 0.690 -3.100 1.00 0.00 N flip ATOM 0 H HIS A 12 -6.454 3.412 -6.832 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.100 4.439 -5.626 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.122 4.231 -3.676 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.552 4.149 -4.686 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -4.309 1.603 -2.733 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.119 2.220 -4.359 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -5.862 -0.324 -1.921 1.00 0.00 H new ATOM 182 N ASP A 13 -4.368 1.235 -6.216 1.00 0.00 N ATOM 183 CA ASP A 13 -3.649 0.005 -6.337 1.00 0.00 C ATOM 184 C ASP A 13 -3.098 -0.176 -7.710 1.00 0.00 C ATOM 185 O ASP A 13 -3.027 -1.276 -8.255 1.00 0.00 O ATOM 186 CB ASP A 13 -4.547 -1.138 -5.836 1.00 0.00 C ATOM 187 CG ASP A 13 -5.613 -1.599 -6.821 1.00 0.00 C ATOM 188 OD1 ASP A 13 -6.332 -0.744 -7.405 1.00 0.00 O ATOM 189 OD2 ASP A 13 -5.736 -2.836 -7.025 1.00 0.00 O ATOM 0 H ASP A 13 -5.316 1.182 -6.590 1.00 0.00 H new ATOM 0 HA ASP A 13 -2.761 0.011 -5.705 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.917 -1.990 -5.581 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.037 -0.818 -4.917 1.00 0.00 H new ATOM 194 N GLY A 14 -2.677 0.935 -8.342 1.00 0.00 N ATOM 195 CA GLY A 14 -2.226 0.988 -9.698 1.00 0.00 C ATOM 196 C GLY A 14 -0.917 0.315 -9.930 1.00 0.00 C ATOM 197 O GLY A 14 -0.835 -0.721 -10.587 1.00 0.00 O ATOM 0 H GLY A 14 -2.650 1.845 -7.881 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.978 0.527 -10.338 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.145 2.032 -10.002 1.00 0.00 H new ATOM 201 N TYR A 15 0.168 0.893 -9.380 1.00 0.00 N ATOM 202 CA TYR A 15 1.483 0.337 -9.450 1.00 0.00 C ATOM 203 C TYR A 15 1.701 -0.628 -8.335 1.00 0.00 C ATOM 204 O TYR A 15 2.476 -1.573 -8.461 1.00 0.00 O ATOM 205 CB TYR A 15 2.517 1.477 -9.428 1.00 0.00 C ATOM 206 CG TYR A 15 3.914 1.044 -9.714 1.00 0.00 C ATOM 207 CD1 TYR A 15 4.233 0.422 -10.897 1.00 0.00 C ATOM 208 CD2 TYR A 15 4.911 1.278 -8.796 1.00 0.00 C ATOM 209 CE1 TYR A 15 5.524 0.027 -11.160 1.00 0.00 C ATOM 210 CE2 TYR A 15 6.207 0.897 -9.052 1.00 0.00 C ATOM 211 CZ TYR A 15 6.513 0.266 -10.235 1.00 0.00 C ATOM 212 OH TYR A 15 7.845 -0.120 -10.489 1.00 0.00 O ATOM 0 H TYR A 15 0.127 1.776 -8.870 1.00 0.00 H new ATOM 0 HA TYR A 15 1.600 -0.217 -10.382 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.226 2.230 -10.160 1.00 0.00 H new ATOM 0 HB3 TYR A 15 2.491 1.957 -8.450 1.00 0.00 H new ATOM 0 HD1 TYR A 15 3.460 0.241 -11.630 1.00 0.00 H new ATOM 0 HD2 TYR A 15 4.673 1.767 -7.863 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.760 -0.469 -12.090 1.00 0.00 H new ATOM 0 HE2 TYR A 15 6.982 1.093 -8.326 1.00 0.00 H new ATOM 0 HH TYR A 15 8.409 0.128 -9.727 1.00 0.00 H new ATOM 222 N CYS A 16 0.994 -0.421 -7.209 1.00 0.00 N ATOM 223 CA CYS A 16 1.130 -1.176 -6.003 1.00 0.00 C ATOM 224 C CYS A 16 0.223 -2.357 -6.002 1.00 0.00 C ATOM 225 O CYS A 16 -1.001 -2.237 -6.039 1.00 0.00 O ATOM 226 CB CYS A 16 0.828 -0.299 -4.777 1.00 0.00 C ATOM 227 SG CYS A 16 1.846 1.205 -4.798 1.00 0.00 S ATOM 0 H CYS A 16 0.290 0.313 -7.138 1.00 0.00 H new ATOM 0 HA CYS A 16 2.161 -1.526 -5.951 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.228 -0.029 -4.768 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.021 -0.862 -3.864 1.00 0.00 H new ATOM 232 N LEU A 17 0.808 -3.569 -5.982 1.00 0.00 N ATOM 233 CA LEU A 17 0.129 -4.795 -6.263 1.00 0.00 C ATOM 234 C LEU A 17 -0.589 -5.383 -5.097 1.00 0.00 C ATOM 235 O LEU A 17 -0.341 -5.067 -3.935 1.00 0.00 O ATOM 236 CB LEU A 17 1.108 -5.837 -6.831 1.00 0.00 C ATOM 237 CG LEU A 17 1.178 -5.923 -8.365 1.00 0.00 C ATOM 238 CD1 LEU A 17 -0.047 -6.644 -8.953 1.00 0.00 C ATOM 239 CD2 LEU A 17 1.385 -4.555 -9.037 1.00 0.00 C ATOM 0 H LEU A 17 1.795 -3.699 -5.761 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.632 -4.536 -7.000 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.106 -5.615 -6.452 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.831 -6.817 -6.443 1.00 0.00 H new ATOM 0 HG LEU A 17 2.063 -6.519 -8.588 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.041 -6.684 -10.039 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.098 -7.658 -8.556 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.953 -6.102 -8.682 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.426 -4.683 -10.119 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.556 -3.895 -8.781 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.320 -4.116 -8.688 1.00 0.00 H new ATOM 251 N HIS A 18 -1.533 -6.291 -5.401 1.00 0.00 N ATOM 252 CA HIS A 18 -2.300 -7.085 -4.491 1.00 0.00 C ATOM 253 C HIS A 18 -3.195 -6.317 -3.580 1.00 0.00 C ATOM 254 O HIS A 18 -3.417 -6.722 -2.440 1.00 0.00 O ATOM 255 CB HIS A 18 -1.432 -8.102 -3.732 1.00 0.00 C ATOM 256 CG HIS A 18 -2.088 -9.447 -3.630 1.00 0.00 C ATOM 257 ND1 HIS A 18 -1.505 -10.587 -4.118 1.00 0.00 N ATOM 258 CD2 HIS A 18 -3.340 -9.791 -3.226 1.00 0.00 C ATOM 259 CE1 HIS A 18 -2.369 -11.581 -4.037 1.00 0.00 C ATOM 260 NE2 HIS A 18 -3.485 -11.128 -3.495 1.00 0.00 N ATOM 0 H HIS A 18 -1.781 -6.486 -6.371 1.00 0.00 H new ATOM 0 HA HIS A 18 -2.983 -7.643 -5.131 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -0.472 -8.206 -4.238 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.225 -7.724 -2.731 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -0.556 -10.656 -4.485 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -4.076 -9.139 -2.780 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -2.193 -12.596 -4.360 1.00 0.00 H new ATOM 269 N ASP A 19 -3.737 -5.185 -4.063 1.00 0.00 N ATOM 270 CA ASP A 19 -4.465 -4.215 -3.307 1.00 0.00 C ATOM 271 C ASP A 19 -3.587 -3.484 -2.349 1.00 0.00 C ATOM 272 O ASP A 19 -3.763 -3.538 -1.133 1.00 0.00 O ATOM 273 CB ASP A 19 -5.749 -4.750 -2.648 1.00 0.00 C ATOM 274 CG ASP A 19 -6.854 -5.027 -3.657 1.00 0.00 C ATOM 275 OD1 ASP A 19 -6.849 -6.088 -4.338 1.00 0.00 O ATOM 276 OD2 ASP A 19 -7.783 -4.180 -3.739 1.00 0.00 O ATOM 0 H ASP A 19 -3.661 -4.932 -5.048 1.00 0.00 H new ATOM 0 HA ASP A 19 -4.822 -3.491 -4.039 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -5.519 -5.667 -2.106 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.105 -4.026 -1.915 1.00 0.00 H new ATOM 281 N GLY A 20 -2.591 -2.736 -2.856 1.00 0.00 N ATOM 282 CA GLY A 20 -1.635 -2.038 -2.054 1.00 0.00 C ATOM 283 C GLY A 20 -2.121 -0.780 -1.422 1.00 0.00 C ATOM 284 O GLY A 20 -2.871 -0.002 -2.009 1.00 0.00 O ATOM 0 H GLY A 20 -2.446 -2.613 -3.858 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.289 -2.708 -1.267 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -0.771 -1.801 -2.674 1.00 0.00 H new ATOM 288 N VAL A 21 -1.692 -0.519 -0.174 1.00 0.00 N ATOM 289 CA VAL A 21 -2.197 0.540 0.644 1.00 0.00 C ATOM 290 C VAL A 21 -1.466 1.812 0.386 1.00 0.00 C ATOM 291 O VAL A 21 -0.469 2.146 1.025 1.00 0.00 O ATOM 292 CB VAL A 21 -2.169 0.200 2.105 1.00 0.00 C ATOM 293 CG1 VAL A 21 -2.940 1.255 2.914 1.00 0.00 C ATOM 294 CG2 VAL A 21 -2.807 -1.182 2.324 1.00 0.00 C ATOM 0 H VAL A 21 -0.964 -1.068 0.283 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.242 0.677 0.367 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.133 0.184 2.443 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -2.911 0.995 3.972 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.481 2.233 2.768 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -3.976 1.287 2.577 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.786 -1.428 3.386 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.840 -1.165 1.975 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.248 -1.933 1.766 1.00 0.00 H new ATOM 304 N CYS A 22 -1.941 2.590 -0.604 1.00 0.00 N ATOM 305 CA CYS A 22 -1.397 3.854 -0.992 1.00 0.00 C ATOM 306 C CYS A 22 -1.753 4.942 -0.039 1.00 0.00 C ATOM 307 O CYS A 22 -2.931 5.187 0.218 1.00 0.00 O ATOM 308 CB CYS A 22 -1.923 4.221 -2.390 1.00 0.00 C ATOM 309 SG CYS A 22 -1.361 5.816 -3.054 1.00 0.00 S ATOM 0 H CYS A 22 -2.750 2.321 -1.164 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.311 3.758 -0.995 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.629 3.435 -3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.013 4.226 -2.358 1.00 0.00 H new ATOM 314 N MET A 23 -0.755 5.668 0.496 1.00 0.00 N ATOM 315 CA MET A 23 -0.979 6.783 1.363 1.00 0.00 C ATOM 316 C MET A 23 -0.091 7.925 1.008 1.00 0.00 C ATOM 317 O MET A 23 0.973 7.768 0.410 1.00 0.00 O ATOM 318 CB MET A 23 -0.772 6.458 2.851 1.00 0.00 C ATOM 319 CG MET A 23 -1.652 5.311 3.352 1.00 0.00 C ATOM 320 SD MET A 23 -1.568 5.003 5.142 1.00 0.00 S ATOM 321 CE MET A 23 0.071 4.222 5.139 1.00 0.00 C ATOM 0 H MET A 23 0.231 5.475 0.322 1.00 0.00 H new ATOM 0 HA MET A 23 -2.026 7.048 1.217 1.00 0.00 H new ATOM 0 HB2 MET A 23 0.274 6.202 3.017 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.980 7.350 3.442 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.687 5.523 3.083 1.00 0.00 H new ATOM 0 HG3 MET A 23 -1.367 4.399 2.828 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.003 3.220 5.561 1.00 0.00 H new ATOM 0 HE2 MET A 23 0.442 4.158 4.116 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.759 4.818 5.738 1.00 0.00 H new ATOM 331 N TYR A 24 -0.516 9.139 1.400 1.00 0.00 N ATOM 332 CA TYR A 24 0.232 10.357 1.355 1.00 0.00 C ATOM 333 C TYR A 24 0.896 10.571 2.673 1.00 0.00 C ATOM 334 O TYR A 24 0.362 10.236 3.729 1.00 0.00 O ATOM 335 CB TYR A 24 -0.747 11.482 0.984 1.00 0.00 C ATOM 336 CG TYR A 24 -0.218 12.874 1.030 1.00 0.00 C ATOM 337 CD1 TYR A 24 0.750 13.316 0.160 1.00 0.00 C ATOM 338 CD2 TYR A 24 -0.787 13.756 1.918 1.00 0.00 C ATOM 339 CE1 TYR A 24 1.147 14.632 0.177 1.00 0.00 C ATOM 340 CE2 TYR A 24 -0.402 15.076 1.923 1.00 0.00 C ATOM 341 CZ TYR A 24 0.572 15.516 1.058 1.00 0.00 C ATOM 342 OH TYR A 24 0.957 16.872 1.109 1.00 0.00 O ATOM 0 H TYR A 24 -1.454 9.278 1.777 1.00 0.00 H new ATOM 0 HA TYR A 24 1.025 10.331 0.608 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -1.117 11.292 -0.024 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.604 11.422 1.655 1.00 0.00 H new ATOM 0 HD1 TYR A 24 1.200 12.627 -0.539 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.538 13.411 2.613 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.913 14.972 -0.504 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.866 15.769 2.609 1.00 0.00 H new ATOM 0 HH TYR A 24 1.889 16.958 0.820 1.00 0.00 H new ATOM 352 N ILE A 25 2.113 11.142 2.674 1.00 0.00 N ATOM 353 CA ILE A 25 2.824 11.537 3.851 1.00 0.00 C ATOM 354 C ILE A 25 2.822 13.027 3.838 1.00 0.00 C ATOM 355 O ILE A 25 3.528 13.665 3.059 1.00 0.00 O ATOM 356 CB ILE A 25 4.225 11.002 3.877 1.00 0.00 C ATOM 357 CG1 ILE A 25 4.268 9.466 3.954 1.00 0.00 C ATOM 358 CG2 ILE A 25 4.959 11.582 5.097 1.00 0.00 C ATOM 359 CD1 ILE A 25 4.258 8.753 2.602 1.00 0.00 C ATOM 0 H ILE A 25 2.626 11.338 1.814 1.00 0.00 H new ATOM 0 HA ILE A 25 2.346 11.134 4.744 1.00 0.00 H new ATOM 0 HB ILE A 25 4.708 11.300 2.946 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.165 9.169 4.498 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.413 9.122 4.536 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.979 11.198 5.124 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.982 12.669 5.025 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.437 11.290 6.008 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.290 7.675 2.759 1.00 0.00 H new ATOM 0 HD12 ILE A 25 3.349 9.014 2.060 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.128 9.061 2.022 1.00 0.00 H new ATOM 371 N GLU A 26 1.990 13.652 4.691 1.00 0.00 N ATOM 372 CA GLU A 26 1.749 15.061 4.735 1.00 0.00 C ATOM 373 C GLU A 26 2.937 15.857 5.151 1.00 0.00 C ATOM 374 O GLU A 26 3.219 16.928 4.615 1.00 0.00 O ATOM 375 CB GLU A 26 0.496 15.369 5.572 1.00 0.00 C ATOM 376 CG GLU A 26 0.638 15.623 7.074 1.00 0.00 C ATOM 377 CD GLU A 26 1.227 14.509 7.929 1.00 0.00 C ATOM 378 OE1 GLU A 26 1.551 13.407 7.412 1.00 0.00 O ATOM 379 OE2 GLU A 26 1.393 14.762 9.152 1.00 0.00 O ATOM 0 H GLU A 26 1.453 13.142 5.392 1.00 0.00 H new ATOM 0 HA GLU A 26 1.554 15.384 3.712 1.00 0.00 H new ATOM 0 HB2 GLU A 26 0.019 16.247 5.136 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -0.195 14.535 5.445 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.257 16.510 7.207 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.350 15.862 7.468 1.00 0.00 H new ATOM 386 N ALA A 27 3.707 15.322 6.115 1.00 0.00 N ATOM 387 CA ALA A 27 4.871 15.932 6.678 1.00 0.00 C ATOM 388 C ALA A 27 5.985 16.158 5.714 1.00 0.00 C ATOM 389 O ALA A 27 6.740 17.122 5.826 1.00 0.00 O ATOM 390 CB ALA A 27 5.368 15.062 7.844 1.00 0.00 C ATOM 0 H ALA A 27 3.505 14.410 6.525 1.00 0.00 H new ATOM 0 HA ALA A 27 4.568 16.925 7.011 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.256 15.516 8.283 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.587 14.987 8.601 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.614 14.066 7.476 1.00 0.00 H new ATOM 396 N LEU A 28 6.147 15.266 4.720 1.00 0.00 N ATOM 397 CA LEU A 28 7.251 15.305 3.811 1.00 0.00 C ATOM 398 C LEU A 28 6.827 15.591 2.411 1.00 0.00 C ATOM 399 O LEU A 28 7.671 15.776 1.536 1.00 0.00 O ATOM 400 CB LEU A 28 8.023 13.977 3.874 1.00 0.00 C ATOM 401 CG LEU A 28 8.508 13.590 5.282 1.00 0.00 C ATOM 402 CD1 LEU A 28 9.269 12.254 5.246 1.00 0.00 C ATOM 403 CD2 LEU A 28 9.377 14.679 5.936 1.00 0.00 C ATOM 0 H LEU A 28 5.496 14.500 4.544 1.00 0.00 H new ATOM 0 HA LEU A 28 7.900 16.124 4.119 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.384 13.181 3.491 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.885 14.040 3.210 1.00 0.00 H new ATOM 0 HG LEU A 28 7.615 13.482 5.898 1.00 0.00 H new ATOM 0 HD11 LEU A 28 9.603 11.999 6.251 1.00 0.00 H new ATOM 0 HD12 LEU A 28 8.610 11.470 4.872 1.00 0.00 H new ATOM 0 HD13 LEU A 28 10.133 12.345 4.588 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.689 14.349 6.927 1.00 0.00 H new ATOM 0 HD22 LEU A 28 10.258 14.860 5.320 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.801 15.600 6.025 1.00 0.00 H new ATOM 415 N ASP A 29 5.509 15.628 2.145 1.00 0.00 N ATOM 416 CA ASP A 29 4.895 15.872 0.877 1.00 0.00 C ATOM 417 C ASP A 29 5.207 14.822 -0.134 1.00 0.00 C ATOM 418 O ASP A 29 5.398 15.075 -1.322 1.00 0.00 O ATOM 419 CB ASP A 29 5.157 17.323 0.442 1.00 0.00 C ATOM 420 CG ASP A 29 4.152 17.863 -0.567 1.00 0.00 C ATOM 421 OD1 ASP A 29 2.927 17.618 -0.405 1.00 0.00 O ATOM 422 OD2 ASP A 29 4.562 18.571 -1.525 1.00 0.00 O ATOM 0 H ASP A 29 4.817 15.474 2.879 1.00 0.00 H new ATOM 0 HA ASP A 29 3.813 15.780 0.976 1.00 0.00 H new ATOM 0 HB2 ASP A 29 5.148 17.962 1.325 1.00 0.00 H new ATOM 0 HB3 ASP A 29 6.157 17.387 0.012 1.00 0.00 H new ATOM 427 N LYS A 30 5.274 13.560 0.325 1.00 0.00 N ATOM 428 CA LYS A 30 5.614 12.403 -0.444 1.00 0.00 C ATOM 429 C LYS A 30 4.497 11.417 -0.457 1.00 0.00 C ATOM 430 O LYS A 30 3.508 11.539 0.263 1.00 0.00 O ATOM 431 CB LYS A 30 6.859 11.682 0.102 1.00 0.00 C ATOM 432 CG LYS A 30 8.124 12.535 0.215 1.00 0.00 C ATOM 433 CD LYS A 30 8.499 13.238 -1.092 1.00 0.00 C ATOM 434 CE LYS A 30 9.796 14.044 -0.997 1.00 0.00 C ATOM 435 NZ LYS A 30 9.979 14.861 -2.217 1.00 0.00 N ATOM 0 H LYS A 30 5.077 13.333 1.300 1.00 0.00 H new ATOM 0 HA LYS A 30 5.817 12.769 -1.450 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.622 11.284 1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.074 10.830 -0.542 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.981 13.284 0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.954 11.902 0.530 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.600 12.493 -1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.687 13.904 -1.384 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.769 14.689 -0.119 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.643 13.370 -0.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.863 15.404 -2.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.025 14.238 -3.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.178 15.516 -2.320 1.00 0.00 H new ATOM 449 N TYR A 31 4.634 10.372 -1.292 1.00 0.00 N ATOM 450 CA TYR A 31 3.708 9.286 -1.387 1.00 0.00 C ATOM 451 C TYR A 31 4.392 8.007 -1.047 1.00 0.00 C ATOM 452 O TYR A 31 5.613 7.890 -1.141 1.00 0.00 O ATOM 453 CB TYR A 31 3.146 9.157 -2.812 1.00 0.00 C ATOM 454 CG TYR A 31 1.973 10.063 -2.970 1.00 0.00 C ATOM 455 CD1 TYR A 31 0.717 9.590 -2.672 1.00 0.00 C ATOM 456 CD2 TYR A 31 2.126 11.363 -3.390 1.00 0.00 C ATOM 457 CE1 TYR A 31 -0.384 10.401 -2.814 1.00 0.00 C ATOM 458 CE2 TYR A 31 1.029 12.183 -3.524 1.00 0.00 C ATOM 459 CZ TYR A 31 -0.226 11.699 -3.241 1.00 0.00 C ATOM 460 OH TYR A 31 -1.345 12.550 -3.362 1.00 0.00 O ATOM 0 H TYR A 31 5.425 10.280 -1.929 1.00 0.00 H new ATOM 0 HA TYR A 31 2.893 9.487 -0.692 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.915 9.411 -3.542 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.851 8.126 -3.005 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.594 8.575 -2.324 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.112 11.742 -3.616 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.370 10.020 -2.591 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.154 13.205 -3.851 1.00 0.00 H new ATOM 0 HH TYR A 31 -1.053 13.432 -3.675 1.00 0.00 H new ATOM 470 N ALA A 32 3.612 6.987 -0.648 1.00 0.00 N ATOM 471 CA ALA A 32 4.117 5.654 -0.534 1.00 0.00 C ATOM 472 C ALA A 32 3.024 4.660 -0.723 1.00 0.00 C ATOM 473 O ALA A 32 1.851 5.010 -0.848 1.00 0.00 O ATOM 474 CB ALA A 32 4.781 5.426 0.834 1.00 0.00 C ATOM 0 H ALA A 32 2.627 7.086 -0.403 1.00 0.00 H new ATOM 0 HA ALA A 32 4.866 5.521 -1.315 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.155 4.404 0.891 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.610 6.123 0.957 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.049 5.589 1.625 1.00 0.00 H new ATOM 480 N CYS A 33 3.376 3.362 -0.747 1.00 0.00 N ATOM 481 CA CYS A 33 2.469 2.270 -0.580 1.00 0.00 C ATOM 482 C CYS A 33 2.970 1.406 0.526 1.00 0.00 C ATOM 483 O CYS A 33 4.146 1.050 0.582 1.00 0.00 O ATOM 484 CB CYS A 33 2.313 1.396 -1.836 1.00 0.00 C ATOM 485 SG CYS A 33 1.310 2.203 -3.115 1.00 0.00 S ATOM 0 H CYS A 33 4.340 3.060 -0.890 1.00 0.00 H new ATOM 0 HA CYS A 33 1.492 2.702 -0.365 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.299 1.166 -2.241 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.853 0.447 -1.561 1.00 0.00 H new ATOM 490 N ASN A 34 2.079 1.030 1.462 1.00 0.00 N ATOM 491 CA ASN A 34 2.366 0.102 2.510 1.00 0.00 C ATOM 492 C ASN A 34 1.818 -1.227 2.119 1.00 0.00 C ATOM 493 O ASN A 34 0.761 -1.320 1.495 1.00 0.00 O ATOM 494 CB ASN A 34 1.775 0.611 3.836 1.00 0.00 C ATOM 495 CG ASN A 34 2.525 0.023 5.022 1.00 0.00 C ATOM 496 OD1 ASN A 34 3.737 0.192 5.145 1.00 0.00 O ATOM 497 ND2 ASN A 34 1.803 -0.678 5.936 1.00 0.00 N ATOM 0 H ASN A 34 1.124 1.386 1.489 1.00 0.00 H new ATOM 0 HA ASN A 34 3.441 0.002 2.661 1.00 0.00 H new ATOM 0 HB2 ASN A 34 1.828 1.699 3.869 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.721 0.342 3.897 1.00 0.00 H new ATOM 0 HD21 ASN A 34 2.266 -1.081 6.751 1.00 0.00 H new ATOM 0 HD22 ASN A 34 0.799 -0.801 5.807 1.00 0.00 H new ATOM 504 N CYS A 35 2.523 -2.323 2.452 1.00 0.00 N ATOM 505 CA CYS A 35 2.128 -3.642 2.065 1.00 0.00 C ATOM 506 C CYS A 35 1.531 -4.373 3.217 1.00 0.00 C ATOM 507 O CYS A 35 1.799 -4.071 4.378 1.00 0.00 O ATOM 508 CB CYS A 35 3.309 -4.468 1.528 1.00 0.00 C ATOM 509 SG CYS A 35 4.065 -3.727 0.053 1.00 0.00 S ATOM 0 H CYS A 35 3.383 -2.293 3.000 1.00 0.00 H new ATOM 0 HA CYS A 35 1.392 -3.521 1.270 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.064 -4.566 2.308 1.00 0.00 H new ATOM 0 HB3 CYS A 35 2.965 -5.474 1.289 1.00 0.00 H new ATOM 514 N VAL A 36 0.681 -5.376 2.934 1.00 0.00 N ATOM 515 CA VAL A 36 0.043 -6.198 3.916 1.00 0.00 C ATOM 516 C VAL A 36 0.949 -7.313 4.308 1.00 0.00 C ATOM 517 O VAL A 36 1.903 -7.662 3.614 1.00 0.00 O ATOM 518 CB VAL A 36 -1.291 -6.677 3.427 1.00 0.00 C ATOM 519 CG1 VAL A 36 -2.098 -7.491 4.453 1.00 0.00 C ATOM 520 CG2 VAL A 36 -2.149 -5.466 3.022 1.00 0.00 C ATOM 0 H VAL A 36 0.427 -5.625 1.978 1.00 0.00 H new ATOM 0 HA VAL A 36 -0.154 -5.608 4.811 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.070 -7.339 2.590 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.047 -7.795 4.011 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -1.532 -8.377 4.741 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -2.288 -6.879 5.335 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.120 -5.811 2.666 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -2.289 -4.815 3.885 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.647 -4.913 2.228 1.00 0.00 H new ATOM 530 N VAL A 37 0.700 -7.918 5.484 1.00 0.00 N ATOM 531 CA VAL A 37 1.474 -8.969 6.069 1.00 0.00 C ATOM 532 C VAL A 37 1.232 -10.285 5.415 1.00 0.00 C ATOM 533 O VAL A 37 0.106 -10.671 5.107 1.00 0.00 O ATOM 534 CB VAL A 37 1.277 -9.008 7.555 1.00 0.00 C ATOM 535 CG1 VAL A 37 -0.172 -9.339 7.948 1.00 0.00 C ATOM 536 CG2 VAL A 37 2.273 -9.972 8.222 1.00 0.00 C ATOM 0 H VAL A 37 -0.096 -7.654 6.064 1.00 0.00 H new ATOM 0 HA VAL A 37 2.526 -8.749 5.889 1.00 0.00 H new ATOM 0 HB VAL A 37 1.478 -8.003 7.927 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -0.260 -9.355 9.034 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -0.842 -8.581 7.541 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -0.443 -10.316 7.548 1.00 0.00 H new ATOM 0 HG21 VAL A 37 2.106 -9.979 9.299 1.00 0.00 H new ATOM 0 HG22 VAL A 37 2.128 -10.977 7.825 1.00 0.00 H new ATOM 0 HG23 VAL A 37 3.292 -9.644 8.015 1.00 0.00 H new ATOM 546 N GLY A 38 2.321 -11.018 5.121 1.00 0.00 N ATOM 547 CA GLY A 38 2.308 -12.268 4.428 1.00 0.00 C ATOM 548 C GLY A 38 2.352 -12.139 2.944 1.00 0.00 C ATOM 549 O GLY A 38 2.050 -13.089 2.225 1.00 0.00 O ATOM 0 H GLY A 38 3.261 -10.721 5.382 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.161 -12.862 4.756 1.00 0.00 H new ATOM 0 HA3 GLY A 38 1.409 -12.818 4.708 1.00 0.00 H new ATOM 553 N TYR A 39 2.764 -10.960 2.442 1.00 0.00 N ATOM 554 CA TYR A 39 2.873 -10.672 1.045 1.00 0.00 C ATOM 555 C TYR A 39 4.289 -10.312 0.755 1.00 0.00 C ATOM 556 O TYR A 39 4.938 -9.598 1.519 1.00 0.00 O ATOM 557 CB TYR A 39 1.935 -9.550 0.570 1.00 0.00 C ATOM 558 CG TYR A 39 0.519 -10.006 0.662 1.00 0.00 C ATOM 559 CD1 TYR A 39 -0.143 -9.960 1.867 1.00 0.00 C ATOM 560 CD2 TYR A 39 -0.143 -10.499 -0.437 1.00 0.00 C ATOM 561 CE1 TYR A 39 -1.430 -10.427 1.985 1.00 0.00 C ATOM 562 CE2 TYR A 39 -1.441 -10.940 -0.333 1.00 0.00 C ATOM 563 CZ TYR A 39 -2.085 -10.921 0.882 1.00 0.00 C ATOM 564 OH TYR A 39 -3.403 -11.404 1.013 1.00 0.00 O ATOM 0 H TYR A 39 3.032 -10.175 3.035 1.00 0.00 H new ATOM 0 HA TYR A 39 2.567 -11.563 0.497 1.00 0.00 H new ATOM 0 HB2 TYR A 39 2.080 -8.659 1.180 1.00 0.00 H new ATOM 0 HB3 TYR A 39 2.173 -9.275 -0.458 1.00 0.00 H new ATOM 0 HD1 TYR A 39 0.356 -9.551 2.733 1.00 0.00 H new ATOM 0 HD2 TYR A 39 0.361 -10.540 -1.391 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -1.927 -10.406 2.944 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -1.957 -11.303 -1.209 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.970 -10.999 0.324 1.00 0.00 H new ATOM 574 N ILE A 40 4.839 -10.879 -0.333 1.00 0.00 N ATOM 575 CA ILE A 40 6.240 -10.903 -0.621 1.00 0.00 C ATOM 576 C ILE A 40 6.526 -10.439 -2.007 1.00 0.00 C ATOM 577 O ILE A 40 5.656 -10.326 -2.868 1.00 0.00 O ATOM 578 CB ILE A 40 6.836 -12.255 -0.367 1.00 0.00 C ATOM 579 CG1 ILE A 40 5.999 -13.368 -1.020 1.00 0.00 C ATOM 580 CG2 ILE A 40 6.978 -12.451 1.153 1.00 0.00 C ATOM 581 CD1 ILE A 40 6.637 -14.752 -0.913 1.00 0.00 C ATOM 0 H ILE A 40 4.279 -11.344 -1.048 1.00 0.00 H new ATOM 0 HA ILE A 40 6.717 -10.202 0.064 1.00 0.00 H new ATOM 0 HB ILE A 40 7.824 -12.314 -0.825 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.015 -13.393 -0.553 1.00 0.00 H new ATOM 0 HG13 ILE A 40 5.846 -13.127 -2.072 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.411 -13.431 1.355 1.00 0.00 H new ATOM 0 HG22 ILE A 40 7.628 -11.677 1.561 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.996 -12.384 1.622 1.00 0.00 H new ATOM 0 HD11 ILE A 40 5.993 -15.488 -1.394 1.00 0.00 H new ATOM 0 HD12 ILE A 40 7.609 -14.743 -1.406 1.00 0.00 H new ATOM 0 HD13 ILE A 40 6.765 -15.014 0.137 1.00 0.00 H new ATOM 593 N GLY A 41 7.808 -10.116 -2.257 1.00 0.00 N ATOM 594 CA GLY A 41 8.292 -9.480 -3.442 1.00 0.00 C ATOM 595 C GLY A 41 8.508 -8.034 -3.148 1.00 0.00 C ATOM 596 O GLY A 41 7.896 -7.461 -2.248 1.00 0.00 O ATOM 0 H GLY A 41 8.553 -10.312 -1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.223 -9.944 -3.767 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.576 -9.598 -4.255 1.00 0.00 H new ATOM 600 N GLU A 42 9.367 -7.341 -3.916 1.00 0.00 N ATOM 601 CA GLU A 42 9.668 -5.958 -3.705 1.00 0.00 C ATOM 602 C GLU A 42 8.513 -5.048 -3.944 1.00 0.00 C ATOM 603 O GLU A 42 8.370 -4.000 -3.316 1.00 0.00 O ATOM 604 CB GLU A 42 10.874 -5.508 -4.547 1.00 0.00 C ATOM 605 CG GLU A 42 10.788 -5.681 -6.065 1.00 0.00 C ATOM 606 CD GLU A 42 10.954 -7.104 -6.577 1.00 0.00 C ATOM 607 OE1 GLU A 42 11.351 -8.029 -5.819 1.00 0.00 O ATOM 608 OE2 GLU A 42 10.681 -7.298 -7.792 1.00 0.00 O ATOM 0 H GLU A 42 9.866 -7.752 -4.705 1.00 0.00 H new ATOM 0 HA GLU A 42 9.917 -5.880 -2.647 1.00 0.00 H new ATOM 0 HB2 GLU A 42 11.052 -4.453 -4.340 1.00 0.00 H new ATOM 0 HB3 GLU A 42 11.750 -6.054 -4.197 1.00 0.00 H new ATOM 0 HG2 GLU A 42 9.822 -5.304 -6.401 1.00 0.00 H new ATOM 0 HG3 GLU A 42 11.552 -5.057 -6.527 1.00 0.00 H new ATOM 615 N ARG A 43 7.611 -5.471 -4.848 1.00 0.00 N ATOM 616 CA ARG A 43 6.391 -4.831 -5.231 1.00 0.00 C ATOM 617 C ARG A 43 5.211 -5.409 -4.528 1.00 0.00 C ATOM 618 O ARG A 43 4.079 -4.964 -4.708 1.00 0.00 O ATOM 619 CB ARG A 43 6.349 -4.989 -6.761 1.00 0.00 C ATOM 620 CG ARG A 43 5.047 -4.627 -7.478 1.00 0.00 C ATOM 621 CD ARG A 43 5.201 -4.305 -8.966 1.00 0.00 C ATOM 622 NE ARG A 43 6.071 -5.340 -9.590 1.00 0.00 N ATOM 623 CZ ARG A 43 6.243 -5.476 -10.938 1.00 0.00 C ATOM 624 NH1 ARG A 43 5.526 -4.778 -11.867 1.00 0.00 N ATOM 625 NH2 ARG A 43 7.206 -6.337 -11.377 1.00 0.00 N ATOM 0 H ARG A 43 7.752 -6.344 -5.357 1.00 0.00 H new ATOM 0 HA ARG A 43 6.353 -3.780 -4.946 1.00 0.00 H new ATOM 0 HB2 ARG A 43 7.146 -4.377 -7.183 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.585 -6.027 -6.998 1.00 0.00 H new ATOM 0 HG2 ARG A 43 4.347 -5.456 -7.371 1.00 0.00 H new ATOM 0 HG3 ARG A 43 4.601 -3.767 -6.979 1.00 0.00 H new ATOM 0 HD2 ARG A 43 4.226 -4.288 -9.452 1.00 0.00 H new ATOM 0 HD3 ARG A 43 5.639 -3.315 -9.095 1.00 0.00 H new ATOM 0 HE ARG A 43 6.567 -5.985 -8.975 1.00 0.00 H new ATOM 0 HH11 ARG A 43 4.815 -4.111 -11.567 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.701 -4.924 -12.861 1.00 0.00 H new ATOM 0 HH21 ARG A 43 7.771 -6.856 -10.705 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.361 -6.462 -12.377 1.00 0.00 H new ATOM 639 N CYS A 44 5.419 -6.411 -3.655 1.00 0.00 N ATOM 640 CA CYS A 44 4.428 -7.044 -2.842 1.00 0.00 C ATOM 641 C CYS A 44 3.364 -7.767 -3.595 1.00 0.00 C ATOM 642 O CYS A 44 2.192 -7.793 -3.222 1.00 0.00 O ATOM 643 CB CYS A 44 3.821 -6.101 -1.790 1.00 0.00 C ATOM 644 SG CYS A 44 5.082 -5.271 -0.781 1.00 0.00 S ATOM 0 H CYS A 44 6.348 -6.806 -3.508 1.00 0.00 H new ATOM 0 HA CYS A 44 4.989 -7.816 -2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 44 3.210 -5.350 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.157 -6.669 -1.139 1.00 0.00 H new ATOM 649 N GLN A 45 3.752 -8.427 -4.702 1.00 0.00 N ATOM 650 CA GLN A 45 2.877 -9.128 -5.589 1.00 0.00 C ATOM 651 C GLN A 45 2.264 -10.364 -5.026 1.00 0.00 C ATOM 652 O GLN A 45 1.064 -10.599 -5.165 1.00 0.00 O ATOM 653 CB GLN A 45 3.638 -9.551 -6.857 1.00 0.00 C ATOM 654 CG GLN A 45 4.410 -8.428 -7.555 1.00 0.00 C ATOM 655 CD GLN A 45 5.329 -8.994 -8.628 1.00 0.00 C ATOM 656 OE1 GLN A 45 6.548 -9.024 -8.461 1.00 0.00 O ATOM 657 NE2 GLN A 45 4.739 -9.445 -9.767 1.00 0.00 N ATOM 0 H GLN A 45 4.729 -8.473 -4.993 1.00 0.00 H new ATOM 0 HA GLN A 45 2.074 -8.419 -5.790 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.338 -10.344 -6.594 1.00 0.00 H new ATOM 0 HB3 GLN A 45 2.926 -9.976 -7.565 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.710 -7.723 -8.003 1.00 0.00 H new ATOM 0 HG3 GLN A 45 4.996 -7.873 -6.823 1.00 0.00 H new ATOM 0 HE21 GLN A 45 3.725 -9.403 -9.867 1.00 0.00 H new ATOM 0 HE22 GLN A 45 5.311 -9.825 -10.521 1.00 0.00 H new ATOM 666 N TYR A 46 3.078 -11.242 -4.415 1.00 0.00 N ATOM 667 CA TYR A 46 2.716 -12.603 -4.167 1.00 0.00 C ATOM 668 C TYR A 46 2.322 -12.820 -2.747 1.00 0.00 C ATOM 669 O TYR A 46 2.646 -12.034 -1.858 1.00 0.00 O ATOM 670 CB TYR A 46 3.869 -13.575 -4.473 1.00 0.00 C ATOM 671 CG TYR A 46 4.509 -13.288 -5.787 1.00 0.00 C ATOM 672 CD1 TYR A 46 3.850 -13.569 -6.961 1.00 0.00 C ATOM 673 CD2 TYR A 46 5.765 -12.731 -5.839 1.00 0.00 C ATOM 674 CE1 TYR A 46 4.436 -13.288 -8.173 1.00 0.00 C ATOM 675 CE2 TYR A 46 6.355 -12.443 -7.047 1.00 0.00 C ATOM 676 CZ TYR A 46 5.689 -12.725 -8.216 1.00 0.00 C ATOM 677 OH TYR A 46 6.287 -12.437 -9.461 1.00 0.00 O ATOM 0 H TYR A 46 4.012 -11.000 -4.085 1.00 0.00 H new ATOM 0 HA TYR A 46 1.874 -12.802 -4.830 1.00 0.00 H new ATOM 0 HB2 TYR A 46 4.618 -13.509 -3.683 1.00 0.00 H new ATOM 0 HB3 TYR A 46 3.491 -14.597 -4.470 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.866 -14.013 -6.931 1.00 0.00 H new ATOM 0 HD2 TYR A 46 6.293 -12.518 -4.922 1.00 0.00 H new ATOM 0 HE1 TYR A 46 3.912 -13.510 -9.091 1.00 0.00 H new ATOM 0 HE2 TYR A 46 7.338 -11.997 -7.077 1.00 0.00 H new ATOM 0 HH TYR A 46 7.172 -12.041 -9.315 1.00 0.00 H new ATOM 687 N ARG A 47 1.649 -13.952 -2.476 1.00 0.00 N ATOM 688 CA ARG A 47 1.359 -14.413 -1.153 1.00 0.00 C ATOM 689 C ARG A 47 2.379 -15.421 -0.747 1.00 0.00 C ATOM 690 O ARG A 47 2.794 -16.279 -1.523 1.00 0.00 O ATOM 691 CB ARG A 47 -0.003 -15.123 -1.095 1.00 0.00 C ATOM 692 CG ARG A 47 -1.208 -14.192 -0.948 1.00 0.00 C ATOM 693 CD ARG A 47 -2.531 -14.960 -0.899 1.00 0.00 C ATOM 694 NE ARG A 47 -3.626 -14.021 -0.527 1.00 0.00 N ATOM 695 CZ ARG A 47 -4.926 -14.430 -0.452 1.00 0.00 C ATOM 696 NH1 ARG A 47 -5.342 -15.661 -0.871 1.00 0.00 N ATOM 697 NH2 ARG A 47 -5.879 -13.624 0.100 1.00 0.00 N ATOM 0 H ARG A 47 1.293 -14.570 -3.205 1.00 0.00 H new ATOM 0 HA ARG A 47 1.358 -13.542 -0.497 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -0.127 -15.714 -2.002 1.00 0.00 H new ATOM 0 HB3 ARG A 47 0.003 -15.821 -0.258 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -1.099 -13.601 -0.039 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -1.227 -13.492 -1.783 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -2.738 -15.414 -1.868 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -2.468 -15.771 -0.173 1.00 0.00 H new ATOM 0 HE ARG A 47 -3.399 -13.048 -0.323 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -4.669 -16.321 -1.261 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -6.325 -15.920 -0.794 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.623 -12.705 0.462 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.847 -13.940 0.151 1.00 0.00 H new ATOM 711 N ASP A 48 2.793 -15.376 0.533 1.00 0.00 N ATOM 712 CA ASP A 48 3.476 -16.453 1.179 1.00 0.00 C ATOM 713 C ASP A 48 2.475 -17.490 1.561 1.00 0.00 C ATOM 714 O ASP A 48 1.493 -17.192 2.239 1.00 0.00 O ATOM 715 CB ASP A 48 4.265 -15.914 2.384 1.00 0.00 C ATOM 716 CG ASP A 48 5.133 -16.995 3.011 1.00 0.00 C ATOM 717 OD1 ASP A 48 5.910 -17.651 2.267 1.00 0.00 O ATOM 718 OD2 ASP A 48 5.013 -17.201 4.248 1.00 0.00 O ATOM 0 H ASP A 48 2.648 -14.566 1.136 1.00 0.00 H new ATOM 0 HA ASP A 48 4.200 -16.918 0.510 1.00 0.00 H new ATOM 0 HB2 ASP A 48 4.892 -15.081 2.066 1.00 0.00 H new ATOM 0 HB3 ASP A 48 3.572 -15.525 3.130 1.00 0.00 H new ATOM 723 N LEU A 49 2.633 -18.731 1.067 1.00 0.00 N ATOM 724 CA LEU A 49 1.619 -19.739 1.123 1.00 0.00 C ATOM 725 C LEU A 49 1.516 -20.464 2.421 1.00 0.00 C ATOM 726 O LEU A 49 0.429 -20.869 2.830 1.00 0.00 O ATOM 727 CB LEU A 49 1.814 -20.762 -0.009 1.00 0.00 C ATOM 728 CG LEU A 49 0.938 -20.514 -1.249 1.00 0.00 C ATOM 729 CD1 LEU A 49 1.191 -19.161 -1.936 1.00 0.00 C ATOM 730 CD2 LEU A 49 1.125 -21.658 -2.260 1.00 0.00 C ATOM 0 H LEU A 49 3.492 -19.043 0.615 1.00 0.00 H new ATOM 0 HA LEU A 49 0.683 -19.193 1.006 1.00 0.00 H new ATOM 0 HB2 LEU A 49 2.861 -20.755 -0.312 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.601 -21.758 0.378 1.00 0.00 H new ATOM 0 HG LEU A 49 -0.091 -20.483 -0.891 1.00 0.00 H new ATOM 0 HD11 LEU A 49 0.534 -19.064 -2.801 1.00 0.00 H new ATOM 0 HD12 LEU A 49 0.988 -18.353 -1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 49 2.230 -19.107 -2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.502 -21.476 -3.135 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.171 -21.708 -2.563 1.00 0.00 H new ATOM 0 HD23 LEU A 49 0.835 -22.602 -1.799 1.00 0.00 H new ATOM 742 N LYS A 50 2.641 -20.693 3.123 1.00 0.00 N ATOM 743 CA LYS A 50 2.773 -21.659 4.169 1.00 0.00 C ATOM 744 C LYS A 50 1.874 -21.499 5.346 1.00 0.00 C ATOM 745 O LYS A 50 1.496 -22.484 5.978 1.00 0.00 O ATOM 746 CB LYS A 50 4.221 -21.768 4.677 1.00 0.00 C ATOM 747 CG LYS A 50 5.213 -22.300 3.640 1.00 0.00 C ATOM 748 CD LYS A 50 5.965 -21.228 2.850 1.00 0.00 C ATOM 749 CE LYS A 50 7.066 -20.535 3.653 1.00 0.00 C ATOM 750 NZ LYS A 50 7.728 -19.505 2.821 1.00 0.00 N ATOM 0 H LYS A 50 3.504 -20.176 2.951 1.00 0.00 H new ATOM 0 HA LYS A 50 2.457 -22.575 3.669 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.553 -20.784 5.009 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.240 -22.421 5.549 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.941 -22.932 4.148 1.00 0.00 H new ATOM 0 HG3 LYS A 50 4.674 -22.936 2.937 1.00 0.00 H new ATOM 0 HD2 LYS A 50 6.406 -21.684 1.964 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.254 -20.479 2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.642 -20.076 4.546 1.00 0.00 H new ATOM 0 HE3 LYS A 50 7.799 -21.269 3.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.232 -18.834 3.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.406 -19.961 2.177 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.012 -18.995 2.265 1.00 0.00 H new ATOM 764 N TRP A 51 1.477 -20.262 5.693 1.00 0.00 N ATOM 765 CA TRP A 51 0.650 -20.007 6.832 1.00 0.00 C ATOM 766 C TRP A 51 -0.797 -20.280 6.604 1.00 0.00 C ATOM 767 O TRP A 51 -1.533 -20.597 7.537 1.00 0.00 O ATOM 768 CB TRP A 51 0.868 -18.573 7.345 1.00 0.00 C ATOM 769 CG TRP A 51 0.455 -17.427 6.453 1.00 0.00 C ATOM 770 CD1 TRP A 51 1.172 -16.760 5.501 1.00 0.00 C ATOM 771 CD2 TRP A 51 -0.830 -16.781 6.523 1.00 0.00 C ATOM 772 NE1 TRP A 51 0.444 -15.704 5.019 1.00 0.00 N ATOM 773 CE2 TRP A 51 -0.791 -15.706 5.626 1.00 0.00 C ATOM 774 CE3 TRP A 51 -1.954 -17.044 7.258 1.00 0.00 C ATOM 775 CZ2 TRP A 51 -1.882 -14.900 5.451 1.00 0.00 C ATOM 776 CZ3 TRP A 51 -3.057 -16.252 7.043 1.00 0.00 C ATOM 777 CH2 TRP A 51 -3.025 -15.206 6.150 1.00 0.00 C ATOM 0 H TRP A 51 1.735 -19.423 5.173 1.00 0.00 H new ATOM 0 HA TRP A 51 0.963 -20.717 7.598 1.00 0.00 H new ATOM 0 HB2 TRP A 51 0.331 -18.471 8.288 1.00 0.00 H new ATOM 0 HB3 TRP A 51 1.929 -18.456 7.568 1.00 0.00 H new ATOM 0 HD1 TRP A 51 2.167 -17.026 5.176 1.00 0.00 H new ATOM 0 HE1 TRP A 51 0.764 -15.028 4.325 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -1.974 -17.846 7.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -1.846 -14.051 4.785 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -3.968 -16.455 7.587 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -3.915 -14.614 5.995 1.00 0.00 H new ATOM 788 N TRP A 52 -1.256 -20.192 5.344 1.00 0.00 N ATOM 789 CA TRP A 52 -2.576 -20.549 4.925 1.00 0.00 C ATOM 790 C TRP A 52 -2.786 -22.022 4.998 1.00 0.00 C ATOM 791 O TRP A 52 -3.750 -22.520 5.580 1.00 0.00 O ATOM 792 CB TRP A 52 -2.863 -20.126 3.475 1.00 0.00 C ATOM 793 CG TRP A 52 -2.842 -18.636 3.221 1.00 0.00 C ATOM 794 CD1 TRP A 52 -1.783 -17.849 2.874 1.00 0.00 C ATOM 795 CD2 TRP A 52 -3.995 -17.775 3.255 1.00 0.00 C ATOM 796 NE1 TRP A 52 -2.206 -16.566 2.644 1.00 0.00 N ATOM 797 CE2 TRP A 52 -3.556 -16.495 2.898 1.00 0.00 C ATOM 798 CE3 TRP A 52 -5.309 -18.009 3.558 1.00 0.00 C ATOM 799 CZ2 TRP A 52 -4.429 -15.442 2.859 1.00 0.00 C ATOM 800 CZ3 TRP A 52 -6.177 -16.945 3.510 1.00 0.00 C ATOM 801 CH2 TRP A 52 -5.746 -15.683 3.171 1.00 0.00 C ATOM 0 H TRP A 52 -0.676 -19.854 4.576 1.00 0.00 H new ATOM 0 HA TRP A 52 -3.248 -20.025 5.604 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -2.128 -20.599 2.824 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -3.840 -20.513 3.188 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -0.761 -18.188 2.792 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -1.617 -15.792 2.336 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -5.652 -18.997 3.826 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -4.093 -14.451 2.591 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -7.220 -17.103 3.743 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -6.454 -14.868 3.150 1.00 0.00 H new ATOM 812 N GLU A 53 -1.849 -22.786 4.410 1.00 0.00 N ATOM 813 CA GLU A 53 -1.874 -24.216 4.390 1.00 0.00 C ATOM 814 C GLU A 53 -1.182 -24.790 5.578 1.00 0.00 C ATOM 815 O GLU A 53 -0.265 -25.606 5.486 1.00 0.00 O ATOM 816 CB GLU A 53 -1.338 -24.728 3.042 1.00 0.00 C ATOM 817 CG GLU A 53 -2.336 -24.449 1.915 1.00 0.00 C ATOM 818 CD GLU A 53 -1.912 -24.955 0.544 1.00 0.00 C ATOM 819 OE1 GLU A 53 -1.578 -26.162 0.405 1.00 0.00 O ATOM 820 OE2 GLU A 53 -2.001 -24.161 -0.430 1.00 0.00 O ATOM 0 H GLU A 53 -1.041 -22.392 3.929 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.903 -24.565 4.470 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.386 -24.246 2.818 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -1.146 -25.799 3.106 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.292 -24.904 2.175 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.502 -23.373 1.854 1.00 0.00 H new ATOM 827 N LEU A 54 -1.664 -24.381 6.764 1.00 0.00 N ATOM 828 CA LEU A 54 -1.329 -24.867 8.066 1.00 0.00 C ATOM 829 C LEU A 54 -2.642 -25.008 8.821 1.00 0.00 C ATOM 830 O LEU A 54 -3.459 -24.048 8.825 1.00 0.00 O ATOM 831 CB LEU A 54 -0.422 -23.882 8.824 1.00 0.00 C ATOM 832 CG LEU A 54 -0.027 -24.320 10.244 1.00 0.00 C ATOM 833 CD1 LEU A 54 0.802 -25.615 10.257 1.00 0.00 C ATOM 834 CD2 LEU A 54 0.731 -23.195 10.968 1.00 0.00 C ATOM 835 OXT LEU A 54 -2.908 -26.085 9.419 1.00 0.00 O ATOM 0 H LEU A 54 -2.358 -23.635 6.813 1.00 0.00 H new ATOM 0 HA LEU A 54 -0.789 -25.810 7.983 1.00 0.00 H new ATOM 0 HB2 LEU A 54 0.487 -23.728 8.242 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -0.929 -22.919 8.885 1.00 0.00 H new ATOM 0 HG LEU A 54 -0.955 -24.529 10.776 1.00 0.00 H new ATOM 0 HD11 LEU A 54 1.052 -25.876 11.285 1.00 0.00 H new ATOM 0 HD12 LEU A 54 0.223 -26.422 9.808 1.00 0.00 H new ATOM 0 HD13 LEU A 54 1.719 -25.466 9.687 1.00 0.00 H new ATOM 0 HD21 LEU A 54 1.001 -23.525 11.971 1.00 0.00 H new ATOM 0 HD22 LEU A 54 1.635 -22.948 10.411 1.00 0.00 H new ATOM 0 HD23 LEU A 54 0.095 -22.313 11.036 1.00 0.00 H new