USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=11 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 23 MET CE :methyl 174:sc= 0 (180deg=-0.078) USER MOD Set 1.2: A 34 ASN : amide:sc= -0.706 K(o=-0.71,f=-0.029) USER MOD Single : A 1 VAL N :NH3+ -127:sc= -0.112 (180deg=-0.548) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= 0 X(o=0,f=-0.0092) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0.0589 USER MOD Single : A 12 HIS : no HE2:sc= 0.18 K(o=0.18,f=-2.4!) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 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 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.0329 X(o=-0.033,f=-0.033) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 138:sc= 1.26 (180deg=1.11) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.632 13.986 8.240 1.00 0.00 N ATOM 2 CA VAL A 1 8.029 12.933 9.087 1.00 0.00 C ATOM 3 C VAL A 1 6.716 12.457 8.569 1.00 0.00 C ATOM 4 O VAL A 1 6.040 13.167 7.826 1.00 0.00 O ATOM 5 CB VAL A 1 7.914 13.328 10.529 1.00 0.00 C ATOM 6 CG1 VAL A 1 9.292 13.700 11.102 1.00 0.00 C ATOM 7 CG2 VAL A 1 6.896 14.460 10.750 1.00 0.00 C ATOM 0 H1 VAL A 1 9.602 13.712 7.984 1.00 0.00 H new ATOM 0 H2 VAL A 1 8.065 14.103 7.376 1.00 0.00 H new ATOM 0 H3 VAL A 1 8.653 14.884 8.765 1.00 0.00 H new ATOM 0 HA VAL A 1 8.729 12.099 9.034 1.00 0.00 H new ATOM 0 HB VAL A 1 7.536 12.460 11.070 1.00 0.00 H new ATOM 0 HG11 VAL A 1 9.186 13.983 12.149 1.00 0.00 H new ATOM 0 HG12 VAL A 1 9.962 12.844 11.024 1.00 0.00 H new ATOM 0 HG13 VAL A 1 9.706 14.537 10.540 1.00 0.00 H new ATOM 0 HG21 VAL A 1 6.852 14.707 11.811 1.00 0.00 H new ATOM 0 HG22 VAL A 1 7.202 15.340 10.185 1.00 0.00 H new ATOM 0 HG23 VAL A 1 5.912 14.136 10.412 1.00 0.00 H new ATOM 19 N VAL A 2 6.317 11.216 8.900 1.00 0.00 N ATOM 20 CA VAL A 2 5.124 10.598 8.410 1.00 0.00 C ATOM 21 C VAL A 2 3.960 10.885 9.294 1.00 0.00 C ATOM 22 O VAL A 2 3.987 10.659 10.503 1.00 0.00 O ATOM 23 CB VAL A 2 5.295 9.118 8.234 1.00 0.00 C ATOM 24 CG1 VAL A 2 4.012 8.445 7.720 1.00 0.00 C ATOM 25 CG2 VAL A 2 6.433 8.851 7.234 1.00 0.00 C ATOM 0 H VAL A 2 6.847 10.619 9.535 1.00 0.00 H new ATOM 0 HA VAL A 2 4.924 11.031 7.430 1.00 0.00 H new ATOM 0 HB VAL A 2 5.530 8.695 9.211 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.183 7.374 7.608 1.00 0.00 H new ATOM 0 HG12 VAL A 2 3.204 8.611 8.432 1.00 0.00 H new ATOM 0 HG13 VAL A 2 3.739 8.872 6.755 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.559 7.776 7.105 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.188 9.306 6.274 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.360 9.282 7.614 1.00 0.00 H new ATOM 35 N SER A 3 2.872 11.394 8.688 1.00 0.00 N ATOM 36 CA SER A 3 1.571 11.506 9.270 1.00 0.00 C ATOM 37 C SER A 3 0.645 10.911 8.265 1.00 0.00 C ATOM 38 O SER A 3 1.048 10.608 7.143 1.00 0.00 O ATOM 39 CB SER A 3 1.134 12.955 9.547 1.00 0.00 C ATOM 40 OG SER A 3 1.883 13.522 10.612 1.00 0.00 O ATOM 0 H SER A 3 2.904 11.749 7.732 1.00 0.00 H new ATOM 0 HA SER A 3 1.566 11.007 10.239 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.265 13.556 8.647 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.072 12.977 9.793 1.00 0.00 H new ATOM 0 HG SER A 3 1.587 14.443 10.766 1.00 0.00 H new ATOM 46 N HIS A 4 -0.641 10.704 8.603 1.00 0.00 N ATOM 47 CA HIS A 4 -1.569 10.060 7.726 1.00 0.00 C ATOM 48 C HIS A 4 -2.293 11.005 6.828 1.00 0.00 C ATOM 49 O HIS A 4 -2.878 11.999 7.256 1.00 0.00 O ATOM 50 CB HIS A 4 -2.589 9.237 8.530 1.00 0.00 C ATOM 51 CG HIS A 4 -3.072 7.997 7.840 1.00 0.00 C ATOM 52 ND1 HIS A 4 -2.229 6.946 7.590 1.00 0.00 N ATOM 53 CD2 HIS A 4 -4.299 7.636 7.376 1.00 0.00 C ATOM 54 CE1 HIS A 4 -2.912 5.976 7.010 1.00 0.00 C ATOM 55 NE2 HIS A 4 -4.163 6.373 6.863 1.00 0.00 N ATOM 0 H HIS A 4 -1.042 10.988 9.497 1.00 0.00 H new ATOM 0 HA HIS A 4 -0.973 9.406 7.090 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.139 8.956 9.482 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -3.448 9.869 8.757 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -5.202 8.228 7.406 1.00 0.00 H new ATOM 0 HE1 HIS A 4 -2.514 5.019 6.707 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -4.910 5.826 6.435 1.00 0.00 H new ATOM 64 N PHE A 5 -2.285 10.724 5.513 1.00 0.00 N ATOM 65 CA PHE A 5 -2.878 11.563 4.518 1.00 0.00 C ATOM 66 C PHE A 5 -3.761 10.752 3.634 1.00 0.00 C ATOM 67 O PHE A 5 -3.678 9.526 3.587 1.00 0.00 O ATOM 68 CB PHE A 5 -1.843 12.301 3.653 1.00 0.00 C ATOM 69 CG PHE A 5 -0.982 13.199 4.473 1.00 0.00 C ATOM 70 CD1 PHE A 5 -1.341 14.504 4.719 1.00 0.00 C ATOM 71 CD2 PHE A 5 0.199 12.724 4.993 1.00 0.00 C ATOM 72 CE1 PHE A 5 -0.537 15.317 5.482 1.00 0.00 C ATOM 73 CE2 PHE A 5 1.004 13.531 5.761 1.00 0.00 C ATOM 74 CZ PHE A 5 0.636 14.832 6.010 1.00 0.00 C ATOM 0 H PHE A 5 -1.851 9.884 5.129 1.00 0.00 H new ATOM 0 HA PHE A 5 -3.453 12.319 5.053 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.219 11.575 3.132 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.357 12.886 2.890 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.262 14.893 4.309 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.497 11.705 4.796 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -0.828 16.340 5.667 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.926 13.143 6.169 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.264 15.468 6.616 1.00 0.00 H new ATOM 84 N ASN A 6 -4.670 11.435 2.915 1.00 0.00 N ATOM 85 CA ASN A 6 -5.656 10.831 2.072 1.00 0.00 C ATOM 86 C ASN A 6 -5.487 11.245 0.651 1.00 0.00 C ATOM 87 O ASN A 6 -5.891 12.352 0.298 1.00 0.00 O ATOM 88 CB ASN A 6 -7.051 11.330 2.482 1.00 0.00 C ATOM 89 CG ASN A 6 -7.480 10.772 3.832 1.00 0.00 C ATOM 90 OD1 ASN A 6 -7.044 11.213 4.894 1.00 0.00 O ATOM 91 ND2 ASN A 6 -8.414 9.784 3.804 1.00 0.00 N ATOM 0 H ASN A 6 -4.720 12.454 2.921 1.00 0.00 H new ATOM 0 HA ASN A 6 -5.545 9.752 2.175 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -7.049 12.419 2.524 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.777 11.041 1.722 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -8.768 9.392 4.677 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -8.760 9.435 2.910 1.00 0.00 H new ATOM 98 N ASP A 7 -4.936 10.389 -0.228 1.00 0.00 N ATOM 99 CA ASP A 7 -5.043 10.605 -1.637 1.00 0.00 C ATOM 100 C ASP A 7 -4.780 9.346 -2.390 1.00 0.00 C ATOM 101 O ASP A 7 -3.631 8.995 -2.654 1.00 0.00 O ATOM 102 CB ASP A 7 -4.083 11.718 -2.093 1.00 0.00 C ATOM 103 CG ASP A 7 -4.508 12.424 -3.372 1.00 0.00 C ATOM 104 OD1 ASP A 7 -5.640 12.224 -3.889 1.00 0.00 O ATOM 105 OD2 ASP A 7 -3.676 13.231 -3.865 1.00 0.00 O ATOM 0 H ASP A 7 -4.418 9.551 0.036 1.00 0.00 H new ATOM 0 HA ASP A 7 -6.063 10.923 -1.852 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -3.996 12.456 -1.296 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -3.092 11.289 -2.240 1.00 0.00 H new ATOM 110 N CYS A 8 -5.824 8.610 -2.809 1.00 0.00 N ATOM 111 CA CYS A 8 -5.631 7.394 -3.536 1.00 0.00 C ATOM 112 C CYS A 8 -6.813 7.070 -4.382 1.00 0.00 C ATOM 113 O CYS A 8 -7.869 6.795 -3.814 1.00 0.00 O ATOM 114 CB CYS A 8 -5.335 6.199 -2.613 1.00 0.00 C ATOM 115 SG CYS A 8 -4.354 4.902 -3.422 1.00 0.00 S ATOM 0 H CYS A 8 -6.800 8.856 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.763 7.563 -4.173 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.802 6.552 -1.730 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.277 5.772 -2.267 1.00 0.00 H new ATOM 120 N PRO A 9 -6.766 7.064 -5.681 1.00 0.00 N ATOM 121 CA PRO A 9 -7.864 6.617 -6.488 1.00 0.00 C ATOM 122 C PRO A 9 -7.969 5.132 -6.539 1.00 0.00 C ATOM 123 O PRO A 9 -6.968 4.425 -6.650 1.00 0.00 O ATOM 124 CB PRO A 9 -7.575 7.189 -7.874 1.00 0.00 C ATOM 125 CG PRO A 9 -6.040 7.243 -7.944 1.00 0.00 C ATOM 126 CD PRO A 9 -5.659 7.556 -6.488 1.00 0.00 C ATOM 0 HA PRO A 9 -8.817 6.952 -6.079 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -7.988 6.557 -8.660 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -8.015 8.179 -7.997 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -5.614 6.298 -8.282 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -5.691 8.014 -8.631 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.725 7.066 -6.213 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -5.513 8.626 -6.342 1.00 0.00 H new ATOM 134 N LEU A 10 -9.204 4.600 -6.473 1.00 0.00 N ATOM 135 CA LEU A 10 -9.529 3.248 -6.804 1.00 0.00 C ATOM 136 C LEU A 10 -9.475 3.010 -8.274 1.00 0.00 C ATOM 137 O LEU A 10 -9.123 1.924 -8.733 1.00 0.00 O ATOM 138 CB LEU A 10 -10.909 2.838 -6.267 1.00 0.00 C ATOM 139 CG LEU A 10 -11.043 2.674 -4.744 1.00 0.00 C ATOM 140 CD1 LEU A 10 -10.029 1.671 -4.169 1.00 0.00 C ATOM 141 CD2 LEU A 10 -11.009 3.994 -3.955 1.00 0.00 C ATOM 0 H LEU A 10 -10.015 5.141 -6.174 1.00 0.00 H new ATOM 0 HA LEU A 10 -8.773 2.629 -6.321 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -11.635 3.583 -6.593 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -11.189 1.894 -6.736 1.00 0.00 H new ATOM 0 HG LEU A 10 -12.045 2.267 -4.609 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -10.166 1.592 -3.091 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -10.184 0.694 -4.627 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -9.017 2.015 -4.382 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -11.110 3.784 -2.890 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -10.062 4.502 -4.137 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -11.831 4.632 -4.278 1.00 0.00 H new ATOM 153 N SER A 11 -9.810 4.045 -9.064 1.00 0.00 N ATOM 154 CA SER A 11 -9.711 4.073 -10.491 1.00 0.00 C ATOM 155 C SER A 11 -8.297 4.132 -10.955 1.00 0.00 C ATOM 156 O SER A 11 -7.383 4.284 -10.147 1.00 0.00 O ATOM 157 CB SER A 11 -10.511 5.231 -11.112 1.00 0.00 C ATOM 158 OG SER A 11 -10.849 4.973 -12.467 1.00 0.00 O ATOM 0 H SER A 11 -10.173 4.918 -8.682 1.00 0.00 H new ATOM 0 HA SER A 11 -10.148 3.135 -10.833 1.00 0.00 H new ATOM 0 HB2 SER A 11 -11.421 5.394 -10.535 1.00 0.00 H new ATOM 0 HB3 SER A 11 -9.927 6.149 -11.052 1.00 0.00 H new ATOM 0 HG SER A 11 -11.358 5.729 -12.827 1.00 0.00 H new ATOM 164 N HIS A 12 -8.062 3.982 -12.272 1.00 0.00 N ATOM 165 CA HIS A 12 -6.928 3.390 -12.910 1.00 0.00 C ATOM 166 C HIS A 12 -5.687 3.199 -12.108 1.00 0.00 C ATOM 167 O HIS A 12 -4.816 4.064 -12.031 1.00 0.00 O ATOM 168 CB HIS A 12 -6.519 4.163 -14.175 1.00 0.00 C ATOM 169 CG HIS A 12 -5.721 3.433 -15.215 1.00 0.00 C ATOM 170 ND1 HIS A 12 -4.683 2.568 -14.992 1.00 0.00 N ATOM 171 CD2 HIS A 12 -5.811 3.584 -16.564 1.00 0.00 C ATOM 172 CE1 HIS A 12 -4.165 2.199 -16.148 1.00 0.00 C ATOM 173 NE2 HIS A 12 -4.831 2.804 -17.116 1.00 0.00 N ATOM 0 H HIS A 12 -8.740 4.312 -12.959 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.315 2.392 -13.115 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.428 4.533 -14.649 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -5.944 5.035 -13.863 1.00 0.00 H new ATOM 0 HD1 HIS A 12 -4.361 2.258 -14.075 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -6.520 4.201 -17.097 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -3.337 1.518 -16.281 1.00 0.00 H new ATOM 182 N ASP A 13 -5.550 1.995 -11.526 1.00 0.00 N ATOM 183 CA ASP A 13 -4.446 1.582 -10.715 1.00 0.00 C ATOM 184 C ASP A 13 -3.192 1.432 -11.507 1.00 0.00 C ATOM 185 O ASP A 13 -3.215 1.307 -12.730 1.00 0.00 O ATOM 186 CB ASP A 13 -4.844 0.326 -9.921 1.00 0.00 C ATOM 187 CG ASP A 13 -5.417 -0.778 -10.797 1.00 0.00 C ATOM 188 OD1 ASP A 13 -6.522 -0.595 -11.374 1.00 0.00 O ATOM 189 OD2 ASP A 13 -4.757 -1.843 -10.929 1.00 0.00 O ATOM 0 H ASP A 13 -6.254 1.264 -11.628 1.00 0.00 H new ATOM 0 HA ASP A 13 -4.211 2.363 -9.992 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.970 -0.055 -9.393 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.579 0.600 -9.164 1.00 0.00 H new ATOM 194 N GLY A 14 -2.035 1.511 -10.827 1.00 0.00 N ATOM 195 CA GLY A 14 -0.773 1.577 -11.497 1.00 0.00 C ATOM 196 C GLY A 14 0.360 1.226 -10.596 1.00 0.00 C ATOM 197 O GLY A 14 1.055 0.234 -10.813 1.00 0.00 O ATOM 0 H GLY A 14 -1.973 1.529 -9.809 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -0.780 0.899 -12.350 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -0.624 2.583 -11.890 1.00 0.00 H new ATOM 201 N TYR A 15 0.603 2.028 -9.544 1.00 0.00 N ATOM 202 CA TYR A 15 1.668 1.780 -8.622 1.00 0.00 C ATOM 203 C TYR A 15 1.363 0.663 -7.684 1.00 0.00 C ATOM 204 O TYR A 15 2.160 -0.260 -7.527 1.00 0.00 O ATOM 205 CB TYR A 15 2.010 3.057 -7.837 1.00 0.00 C ATOM 206 CG TYR A 15 3.183 2.953 -6.924 1.00 0.00 C ATOM 207 CD1 TYR A 15 4.305 2.229 -7.251 1.00 0.00 C ATOM 208 CD2 TYR A 15 3.125 3.569 -5.696 1.00 0.00 C ATOM 209 CE1 TYR A 15 5.334 2.077 -6.350 1.00 0.00 C ATOM 210 CE2 TYR A 15 4.158 3.441 -4.797 1.00 0.00 C ATOM 211 CZ TYR A 15 5.256 2.678 -5.115 1.00 0.00 C ATOM 212 OH TYR A 15 6.292 2.526 -4.170 1.00 0.00 O ATOM 0 H TYR A 15 0.053 2.860 -9.330 1.00 0.00 H new ATOM 0 HA TYR A 15 2.533 1.477 -9.212 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.196 3.861 -8.549 1.00 0.00 H new ATOM 0 HB3 TYR A 15 1.139 3.346 -7.249 1.00 0.00 H new ATOM 0 HD1 TYR A 15 4.380 1.774 -8.227 1.00 0.00 H new ATOM 0 HD2 TYR A 15 2.259 4.159 -5.435 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.200 1.488 -6.612 1.00 0.00 H new ATOM 0 HE2 TYR A 15 4.106 3.940 -3.841 1.00 0.00 H new ATOM 0 HH TYR A 15 6.067 3.021 -3.355 1.00 0.00 H new ATOM 222 N CYS A 16 0.191 0.694 -7.023 1.00 0.00 N ATOM 223 CA CYS A 16 -0.117 -0.247 -5.991 1.00 0.00 C ATOM 224 C CYS A 16 -0.858 -1.415 -6.544 1.00 0.00 C ATOM 225 O CYS A 16 -1.712 -1.300 -7.422 1.00 0.00 O ATOM 226 CB CYS A 16 -0.939 0.372 -4.847 1.00 0.00 C ATOM 227 SG CYS A 16 -0.202 1.910 -4.223 1.00 0.00 S ATOM 0 H CYS A 16 -0.546 1.375 -7.205 1.00 0.00 H new ATOM 0 HA CYS A 16 0.840 -0.571 -5.582 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -1.951 0.573 -5.197 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.021 -0.346 -4.031 1.00 0.00 H new ATOM 232 N LEU A 17 -0.547 -2.613 -6.016 1.00 0.00 N ATOM 233 CA LEU A 17 -1.156 -3.852 -6.388 1.00 0.00 C ATOM 234 C LEU A 17 -2.064 -4.267 -5.281 1.00 0.00 C ATOM 235 O LEU A 17 -1.870 -3.888 -4.127 1.00 0.00 O ATOM 236 CB LEU A 17 -0.134 -4.967 -6.661 1.00 0.00 C ATOM 237 CG LEU A 17 0.893 -4.705 -7.776 1.00 0.00 C ATOM 238 CD1 LEU A 17 0.311 -4.013 -9.019 1.00 0.00 C ATOM 239 CD2 LEU A 17 2.150 -3.969 -7.282 1.00 0.00 C ATOM 0 H LEU A 17 0.165 -2.722 -5.294 1.00 0.00 H new ATOM 0 HA LEU A 17 -1.700 -3.697 -7.320 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.410 -5.164 -5.737 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.681 -5.877 -6.909 1.00 0.00 H new ATOM 0 HG LEU A 17 1.195 -5.705 -8.089 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.100 -3.865 -9.756 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.474 -4.636 -9.448 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -0.106 -3.047 -8.736 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.833 -3.815 -8.117 1.00 0.00 H new ATOM 0 HD22 LEU A 17 1.865 -3.004 -6.864 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.643 -4.566 -6.515 1.00 0.00 H new ATOM 251 N HIS A 18 -3.109 -5.047 -5.610 1.00 0.00 N ATOM 252 CA HIS A 18 -4.151 -5.471 -4.726 1.00 0.00 C ATOM 253 C HIS A 18 -4.846 -4.418 -3.934 1.00 0.00 C ATOM 254 O HIS A 18 -5.226 -4.646 -2.788 1.00 0.00 O ATOM 255 CB HIS A 18 -3.692 -6.588 -3.773 1.00 0.00 C ATOM 256 CG HIS A 18 -3.528 -7.927 -4.426 1.00 0.00 C ATOM 257 ND1 HIS A 18 -4.614 -8.662 -4.822 1.00 0.00 N ATOM 258 CD2 HIS A 18 -2.435 -8.721 -4.589 1.00 0.00 C ATOM 259 CE1 HIS A 18 -4.200 -9.852 -5.216 1.00 0.00 C ATOM 260 NE2 HIS A 18 -2.888 -9.916 -5.081 1.00 0.00 N ATOM 0 H HIS A 18 -3.234 -5.405 -6.557 1.00 0.00 H new ATOM 0 HA HIS A 18 -4.894 -5.839 -5.434 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.743 -6.298 -3.322 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -4.415 -6.678 -2.963 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -1.410 -8.460 -4.372 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -4.832 -10.645 -5.588 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -2.307 -10.723 -5.306 1.00 0.00 H new ATOM 269 N ASP A 19 -5.078 -3.221 -4.502 1.00 0.00 N ATOM 270 CA ASP A 19 -5.738 -2.119 -3.874 1.00 0.00 C ATOM 271 C ASP A 19 -5.118 -1.634 -2.609 1.00 0.00 C ATOM 272 O ASP A 19 -5.765 -1.485 -1.574 1.00 0.00 O ATOM 273 CB ASP A 19 -7.256 -2.327 -3.739 1.00 0.00 C ATOM 274 CG ASP A 19 -7.889 -2.612 -5.094 1.00 0.00 C ATOM 275 OD1 ASP A 19 -7.703 -1.794 -6.033 1.00 0.00 O ATOM 276 OD2 ASP A 19 -8.589 -3.650 -5.239 1.00 0.00 O ATOM 0 H ASP A 19 -4.787 -3.011 -5.457 1.00 0.00 H new ATOM 0 HA ASP A 19 -5.584 -1.300 -4.576 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.454 -3.156 -3.059 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -7.711 -1.439 -3.300 1.00 0.00 H new ATOM 281 N GLY A 20 -3.809 -1.329 -2.656 1.00 0.00 N ATOM 282 CA GLY A 20 -3.064 -0.808 -1.553 1.00 0.00 C ATOM 283 C GLY A 20 -3.377 0.602 -1.192 1.00 0.00 C ATOM 284 O GLY A 20 -4.107 1.313 -1.881 1.00 0.00 O ATOM 0 H GLY A 20 -3.247 -1.451 -3.498 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.244 -1.439 -0.682 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.001 -0.880 -1.785 1.00 0.00 H new ATOM 288 N VAL A 21 -2.831 1.067 -0.054 1.00 0.00 N ATOM 289 CA VAL A 21 -3.116 2.336 0.542 1.00 0.00 C ATOM 290 C VAL A 21 -2.072 3.322 0.145 1.00 0.00 C ATOM 291 O VAL A 21 -0.970 3.344 0.691 1.00 0.00 O ATOM 292 CB VAL A 21 -3.180 2.246 2.038 1.00 0.00 C ATOM 293 CG1 VAL A 21 -3.548 3.604 2.659 1.00 0.00 C ATOM 294 CG2 VAL A 21 -4.217 1.184 2.441 1.00 0.00 C ATOM 0 H VAL A 21 -2.152 0.526 0.481 1.00 0.00 H new ATOM 0 HA VAL A 21 -4.093 2.661 0.184 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.197 1.961 2.412 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.587 3.509 3.744 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -2.796 4.344 2.386 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.522 3.922 2.287 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.265 1.117 3.528 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.195 1.464 2.051 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.926 0.217 2.030 1.00 0.00 H new ATOM 304 N CYS A 22 -2.361 4.183 -0.847 1.00 0.00 N ATOM 305 CA CYS A 22 -1.427 5.164 -1.305 1.00 0.00 C ATOM 306 C CYS A 22 -1.707 6.513 -0.737 1.00 0.00 C ATOM 307 O CYS A 22 -2.849 6.848 -0.426 1.00 0.00 O ATOM 308 CB CYS A 22 -1.303 5.180 -2.837 1.00 0.00 C ATOM 309 SG CYS A 22 -2.629 5.871 -3.868 1.00 0.00 S ATOM 0 H CYS A 22 -3.255 4.199 -1.338 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.449 4.869 -0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.391 5.726 -3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.152 4.149 -3.157 1.00 0.00 H new ATOM 314 N MET A 23 -0.660 7.340 -0.566 1.00 0.00 N ATOM 315 CA MET A 23 -0.836 8.727 -0.268 1.00 0.00 C ATOM 316 C MET A 23 0.414 9.480 -0.572 1.00 0.00 C ATOM 317 O MET A 23 1.450 8.912 -0.918 1.00 0.00 O ATOM 318 CB MET A 23 -1.303 9.028 1.166 1.00 0.00 C ATOM 319 CG MET A 23 -0.422 8.502 2.302 1.00 0.00 C ATOM 320 SD MET A 23 -0.955 6.887 2.944 1.00 0.00 S ATOM 321 CE MET A 23 0.261 6.848 4.292 1.00 0.00 C ATOM 0 H MET A 23 0.314 7.045 -0.635 1.00 0.00 H new ATOM 0 HA MET A 23 -1.650 9.060 -0.911 1.00 0.00 H new ATOM 0 HB2 MET A 23 -1.390 10.109 1.276 1.00 0.00 H new ATOM 0 HB3 MET A 23 -2.303 8.614 1.292 1.00 0.00 H new ATOM 0 HG2 MET A 23 0.606 8.422 1.947 1.00 0.00 H new ATOM 0 HG3 MET A 23 -0.422 9.226 3.117 1.00 0.00 H new ATOM 0 HE1 MET A 23 0.075 5.980 4.924 1.00 0.00 H new ATOM 0 HE2 MET A 23 1.266 6.784 3.874 1.00 0.00 H new ATOM 0 HE3 MET A 23 0.173 7.756 4.888 1.00 0.00 H new ATOM 331 N TYR A 24 0.332 10.819 -0.475 1.00 0.00 N ATOM 332 CA TYR A 24 1.403 11.763 -0.545 1.00 0.00 C ATOM 333 C TYR A 24 1.611 12.276 0.837 1.00 0.00 C ATOM 334 O TYR A 24 0.659 12.620 1.536 1.00 0.00 O ATOM 335 CB TYR A 24 1.013 12.830 -1.582 1.00 0.00 C ATOM 336 CG TYR A 24 1.501 14.217 -1.335 1.00 0.00 C ATOM 337 CD1 TYR A 24 2.830 14.547 -1.467 1.00 0.00 C ATOM 338 CD2 TYR A 24 0.588 15.169 -0.949 1.00 0.00 C ATOM 339 CE1 TYR A 24 3.242 15.833 -1.208 1.00 0.00 C ATOM 340 CE2 TYR A 24 1.007 16.456 -0.703 1.00 0.00 C ATOM 341 CZ TYR A 24 2.336 16.789 -0.813 1.00 0.00 C ATOM 342 OH TYR A 24 2.778 18.093 -0.501 1.00 0.00 O ATOM 0 H TYR A 24 -0.567 11.280 -0.335 1.00 0.00 H new ATOM 0 HA TYR A 24 2.354 11.347 -0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.382 12.508 -2.556 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.075 12.859 -1.647 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.547 13.799 -1.773 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.454 14.908 -0.839 1.00 0.00 H new ATOM 0 HE1 TYR A 24 4.284 16.094 -1.316 1.00 0.00 H new ATOM 0 HE2 TYR A 24 0.287 17.210 -0.422 1.00 0.00 H new ATOM 0 HH TYR A 24 2.011 18.645 -0.241 1.00 0.00 H new ATOM 352 N ILE A 25 2.870 12.337 1.307 1.00 0.00 N ATOM 353 CA ILE A 25 3.209 12.713 2.645 1.00 0.00 C ATOM 354 C ILE A 25 3.742 14.104 2.624 1.00 0.00 C ATOM 355 O ILE A 25 4.840 14.360 2.130 1.00 0.00 O ATOM 356 CB ILE A 25 4.235 11.779 3.213 1.00 0.00 C ATOM 357 CG1 ILE A 25 3.856 10.294 3.075 1.00 0.00 C ATOM 358 CG2 ILE A 25 4.459 12.143 4.691 1.00 0.00 C ATOM 359 CD1 ILE A 25 2.558 9.885 3.770 1.00 0.00 C ATOM 0 H ILE A 25 3.683 12.116 0.733 1.00 0.00 H new ATOM 0 HA ILE A 25 2.321 12.660 3.274 1.00 0.00 H new ATOM 0 HB ILE A 25 5.153 11.902 2.638 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.773 10.054 2.015 1.00 0.00 H new ATOM 0 HG13 ILE A 25 4.670 9.689 3.476 1.00 0.00 H new ATOM 0 HG21 ILE A 25 5.203 11.473 5.122 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.812 13.172 4.763 1.00 0.00 H new ATOM 0 HG23 ILE A 25 3.521 12.042 5.237 1.00 0.00 H new ATOM 0 HD11 ILE A 25 2.381 8.821 3.613 1.00 0.00 H new ATOM 0 HD12 ILE A 25 2.638 10.086 4.838 1.00 0.00 H new ATOM 0 HD13 ILE A 25 1.727 10.456 3.355 1.00 0.00 H new ATOM 371 N GLU A 26 2.988 15.080 3.160 1.00 0.00 N ATOM 372 CA GLU A 26 3.257 16.477 3.004 1.00 0.00 C ATOM 373 C GLU A 26 4.573 16.950 3.517 1.00 0.00 C ATOM 374 O GLU A 26 5.276 17.683 2.824 1.00 0.00 O ATOM 375 CB GLU A 26 2.115 17.334 3.575 1.00 0.00 C ATOM 376 CG GLU A 26 0.805 17.162 2.804 1.00 0.00 C ATOM 377 CD GLU A 26 -0.325 18.094 3.218 1.00 0.00 C ATOM 378 OE1 GLU A 26 -0.186 18.870 4.200 1.00 0.00 O ATOM 379 OE2 GLU A 26 -1.381 18.086 2.531 1.00 0.00 O ATOM 0 H GLU A 26 2.159 14.890 3.724 1.00 0.00 H new ATOM 0 HA GLU A 26 3.319 16.610 1.924 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.954 17.068 4.620 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.409 18.383 3.555 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.006 17.311 1.743 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.466 16.133 2.923 1.00 0.00 H new ATOM 386 N ALA A 27 5.004 16.531 4.721 1.00 0.00 N ATOM 387 CA ALA A 27 6.269 16.912 5.267 1.00 0.00 C ATOM 388 C ALA A 27 7.466 16.356 4.576 1.00 0.00 C ATOM 389 O ALA A 27 8.545 16.946 4.603 1.00 0.00 O ATOM 390 CB ALA A 27 6.349 16.522 6.752 1.00 0.00 C ATOM 0 H ALA A 27 4.462 15.915 5.327 1.00 0.00 H new ATOM 0 HA ALA A 27 6.305 17.992 5.122 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.318 16.818 7.154 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.557 17.028 7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.229 15.443 6.852 1.00 0.00 H new ATOM 396 N LEU A 28 7.342 15.200 3.901 1.00 0.00 N ATOM 397 CA LEU A 28 8.423 14.628 3.159 1.00 0.00 C ATOM 398 C LEU A 28 8.469 15.122 1.754 1.00 0.00 C ATOM 399 O LEU A 28 9.533 15.079 1.139 1.00 0.00 O ATOM 400 CB LEU A 28 8.377 13.091 3.119 1.00 0.00 C ATOM 401 CG LEU A 28 8.951 12.455 4.397 1.00 0.00 C ATOM 402 CD1 LEU A 28 7.845 11.956 5.342 1.00 0.00 C ATOM 403 CD2 LEU A 28 9.924 11.313 4.059 1.00 0.00 C ATOM 0 H LEU A 28 6.481 14.655 3.869 1.00 0.00 H new ATOM 0 HA LEU A 28 9.318 14.946 3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.346 12.764 2.985 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.939 12.735 2.255 1.00 0.00 H new ATOM 0 HG LEU A 28 9.501 13.238 4.919 1.00 0.00 H new ATOM 0 HD11 LEU A 28 8.297 11.515 6.230 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.212 12.793 5.635 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.241 11.206 4.831 1.00 0.00 H new ATOM 0 HD21 LEU A 28 10.314 10.882 4.981 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.399 10.544 3.493 1.00 0.00 H new ATOM 0 HD23 LEU A 28 10.749 11.703 3.463 1.00 0.00 H new ATOM 415 N ASP A 29 7.325 15.566 1.202 1.00 0.00 N ATOM 416 CA ASP A 29 7.114 16.056 -0.124 1.00 0.00 C ATOM 417 C ASP A 29 7.018 14.953 -1.121 1.00 0.00 C ATOM 418 O ASP A 29 6.918 15.175 -2.327 1.00 0.00 O ATOM 419 CB ASP A 29 8.152 17.136 -0.478 1.00 0.00 C ATOM 420 CG ASP A 29 7.783 18.036 -1.649 1.00 0.00 C ATOM 421 OD1 ASP A 29 6.713 18.699 -1.586 1.00 0.00 O ATOM 422 OD2 ASP A 29 8.591 18.145 -2.609 1.00 0.00 O ATOM 0 H ASP A 29 6.461 15.582 1.744 1.00 0.00 H new ATOM 0 HA ASP A 29 6.141 16.546 -0.161 1.00 0.00 H new ATOM 0 HB2 ASP A 29 8.316 17.760 0.400 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.099 16.646 -0.703 1.00 0.00 H new ATOM 427 N LYS A 30 6.992 13.687 -0.666 1.00 0.00 N ATOM 428 CA LYS A 30 7.069 12.508 -1.472 1.00 0.00 C ATOM 429 C LYS A 30 5.942 11.577 -1.186 1.00 0.00 C ATOM 430 O LYS A 30 5.168 11.761 -0.247 1.00 0.00 O ATOM 431 CB LYS A 30 8.419 11.800 -1.272 1.00 0.00 C ATOM 432 CG LYS A 30 9.646 12.657 -1.594 1.00 0.00 C ATOM 433 CD LYS A 30 9.612 13.208 -3.021 1.00 0.00 C ATOM 434 CE LYS A 30 10.608 14.322 -3.348 1.00 0.00 C ATOM 435 NZ LYS A 30 12.003 13.838 -3.422 1.00 0.00 N ATOM 0 H LYS A 30 6.912 13.474 0.328 1.00 0.00 H new ATOM 0 HA LYS A 30 6.989 12.816 -2.515 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.488 11.465 -0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 30 8.442 10.908 -1.898 1.00 0.00 H new ATOM 0 HG2 LYS A 30 9.703 13.486 -0.888 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.548 12.061 -1.459 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.787 12.381 -3.710 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.607 13.581 -3.219 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.336 14.779 -4.299 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.538 15.101 -2.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 12.635 14.633 -3.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 12.276 13.426 -2.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.080 13.114 -4.165 1.00 0.00 H new ATOM 449 N TYR A 31 5.777 10.540 -2.027 1.00 0.00 N ATOM 450 CA TYR A 31 4.671 9.635 -1.962 1.00 0.00 C ATOM 451 C TYR A 31 5.121 8.277 -1.545 1.00 0.00 C ATOM 452 O TYR A 31 6.303 7.943 -1.605 1.00 0.00 O ATOM 453 CB TYR A 31 3.847 9.554 -3.258 1.00 0.00 C ATOM 454 CG TYR A 31 4.229 10.498 -4.346 1.00 0.00 C ATOM 455 CD1 TYR A 31 3.971 11.845 -4.250 1.00 0.00 C ATOM 456 CD2 TYR A 31 4.787 10.010 -5.504 1.00 0.00 C ATOM 457 CE1 TYR A 31 4.285 12.701 -5.279 1.00 0.00 C ATOM 458 CE2 TYR A 31 5.092 10.855 -6.545 1.00 0.00 C ATOM 459 CZ TYR A 31 4.846 12.204 -6.433 1.00 0.00 C ATOM 460 OH TYR A 31 5.156 13.060 -7.510 1.00 0.00 O ATOM 0 H TYR A 31 6.434 10.324 -2.776 1.00 0.00 H new ATOM 0 HA TYR A 31 4.001 10.046 -1.207 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.920 8.538 -3.646 1.00 0.00 H new ATOM 0 HB3 TYR A 31 2.800 9.726 -3.008 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.515 12.237 -3.353 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.988 8.953 -5.597 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.092 13.759 -5.182 1.00 0.00 H new ATOM 0 HE2 TYR A 31 5.525 10.459 -7.452 1.00 0.00 H new ATOM 0 HH TYR A 31 5.546 12.537 -8.241 1.00 0.00 H new ATOM 470 N ALA A 32 4.180 7.427 -1.096 1.00 0.00 N ATOM 471 CA ALA A 32 4.444 6.053 -0.798 1.00 0.00 C ATOM 472 C ALA A 32 3.199 5.242 -0.907 1.00 0.00 C ATOM 473 O ALA A 32 2.103 5.784 -1.042 1.00 0.00 O ATOM 474 CB ALA A 32 5.045 5.902 0.609 1.00 0.00 C ATOM 0 H ALA A 32 3.211 7.702 -0.936 1.00 0.00 H new ATOM 0 HA ALA A 32 5.168 5.687 -1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 32 5.237 4.848 0.812 1.00 0.00 H new ATOM 0 HB2 ALA A 32 5.980 6.459 0.667 1.00 0.00 H new ATOM 0 HB3 ALA A 32 4.345 6.292 1.348 1.00 0.00 H new ATOM 480 N CYS A 33 3.313 3.901 -0.883 1.00 0.00 N ATOM 481 CA CYS A 33 2.195 3.013 -0.801 1.00 0.00 C ATOM 482 C CYS A 33 2.363 2.049 0.322 1.00 0.00 C ATOM 483 O CYS A 33 3.398 1.395 0.445 1.00 0.00 O ATOM 484 CB CYS A 33 1.949 2.266 -2.124 1.00 0.00 C ATOM 485 SG CYS A 33 0.278 1.573 -2.279 1.00 0.00 S ATOM 0 H CYS A 33 4.212 3.420 -0.922 1.00 0.00 H new ATOM 0 HA CYS A 33 1.315 3.626 -0.606 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.126 2.950 -2.954 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.676 1.459 -2.215 1.00 0.00 H new ATOM 490 N ASN A 34 1.343 1.920 1.190 1.00 0.00 N ATOM 491 CA ASN A 34 1.297 0.971 2.258 1.00 0.00 C ATOM 492 C ASN A 34 0.419 -0.172 1.882 1.00 0.00 C ATOM 493 O ASN A 34 -0.491 -0.063 1.062 1.00 0.00 O ATOM 494 CB ASN A 34 0.810 1.586 3.581 1.00 0.00 C ATOM 495 CG ASN A 34 1.710 2.683 4.132 1.00 0.00 C ATOM 496 OD1 ASN A 34 1.241 3.579 4.834 1.00 0.00 O ATOM 497 ND2 ASN A 34 3.043 2.614 3.871 1.00 0.00 N ATOM 0 H ASN A 34 0.510 2.507 1.144 1.00 0.00 H new ATOM 0 HA ASN A 34 2.318 0.625 2.421 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -0.190 1.994 3.432 1.00 0.00 H new ATOM 0 HB3 ASN A 34 0.724 0.795 4.326 1.00 0.00 H new ATOM 0 HD21 ASN A 34 3.676 3.313 4.260 1.00 0.00 H new ATOM 0 HD22 ASN A 34 3.410 1.863 3.287 1.00 0.00 H new ATOM 504 N CYS A 35 0.689 -1.363 2.447 1.00 0.00 N ATOM 505 CA CYS A 35 0.228 -2.596 1.892 1.00 0.00 C ATOM 506 C CYS A 35 -0.916 -3.238 2.601 1.00 0.00 C ATOM 507 O CYS A 35 -1.331 -2.862 3.696 1.00 0.00 O ATOM 508 CB CYS A 35 1.385 -3.609 1.860 1.00 0.00 C ATOM 509 SG CYS A 35 2.776 -2.980 0.875 1.00 0.00 S ATOM 0 H CYS A 35 1.235 -1.471 3.302 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.134 -2.330 0.899 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.719 -3.816 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.035 -4.552 1.441 1.00 0.00 H new ATOM 514 N VAL A 36 -1.459 -4.287 1.958 1.00 0.00 N ATOM 515 CA VAL A 36 -2.403 -5.214 2.501 1.00 0.00 C ATOM 516 C VAL A 36 -1.688 -6.322 3.195 1.00 0.00 C ATOM 517 O VAL A 36 -0.522 -6.610 2.928 1.00 0.00 O ATOM 518 CB VAL A 36 -3.304 -5.765 1.436 1.00 0.00 C ATOM 519 CG1 VAL A 36 -4.345 -4.692 1.076 1.00 0.00 C ATOM 520 CG2 VAL A 36 -2.518 -6.171 0.179 1.00 0.00 C ATOM 0 H VAL A 36 -1.221 -4.502 0.990 1.00 0.00 H new ATOM 0 HA VAL A 36 -3.024 -4.681 3.220 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.791 -6.662 1.819 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -5.010 -5.075 0.302 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -4.927 -4.438 1.962 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.837 -3.801 0.709 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -3.206 -6.565 -0.569 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -2.003 -5.300 -0.225 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.787 -6.937 0.439 1.00 0.00 H new ATOM 530 N VAL A 37 -2.356 -6.989 4.153 1.00 0.00 N ATOM 531 CA VAL A 37 -1.776 -7.980 5.005 1.00 0.00 C ATOM 532 C VAL A 37 -1.549 -9.297 4.347 1.00 0.00 C ATOM 533 O VAL A 37 -2.397 -9.824 3.628 1.00 0.00 O ATOM 534 CB VAL A 37 -2.569 -8.119 6.271 1.00 0.00 C ATOM 535 CG1 VAL A 37 -4.006 -8.609 6.022 1.00 0.00 C ATOM 536 CG2 VAL A 37 -1.854 -9.007 7.304 1.00 0.00 C ATOM 0 H VAL A 37 -3.346 -6.830 4.342 1.00 0.00 H new ATOM 0 HA VAL A 37 -0.778 -7.618 5.252 1.00 0.00 H new ATOM 0 HB VAL A 37 -2.643 -7.115 6.689 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.532 -8.691 6.973 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -4.526 -7.899 5.379 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -3.979 -9.585 5.537 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -2.463 -9.080 8.205 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -1.703 -10.002 6.886 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -0.888 -8.569 7.554 1.00 0.00 H new ATOM 546 N GLY A 38 -0.368 -9.902 4.567 1.00 0.00 N ATOM 547 CA GLY A 38 -0.001 -11.193 4.074 1.00 0.00 C ATOM 548 C GLY A 38 0.864 -11.127 2.863 1.00 0.00 C ATOM 549 O GLY A 38 0.857 -12.042 2.041 1.00 0.00 O ATOM 0 H GLY A 38 0.371 -9.466 5.119 1.00 0.00 H new ATOM 0 HA2 GLY A 38 0.522 -11.741 4.858 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.904 -11.757 3.839 1.00 0.00 H new ATOM 553 N TYR A 39 1.645 -10.041 2.718 1.00 0.00 N ATOM 554 CA TYR A 39 2.364 -9.728 1.522 1.00 0.00 C ATOM 555 C TYR A 39 3.633 -9.031 1.874 1.00 0.00 C ATOM 556 O TYR A 39 3.671 -8.187 2.768 1.00 0.00 O ATOM 557 CB TYR A 39 1.560 -8.837 0.560 1.00 0.00 C ATOM 558 CG TYR A 39 0.396 -9.552 -0.037 1.00 0.00 C ATOM 559 CD1 TYR A 39 0.570 -10.338 -1.151 1.00 0.00 C ATOM 560 CD2 TYR A 39 -0.866 -9.393 0.483 1.00 0.00 C ATOM 561 CE1 TYR A 39 -0.506 -10.961 -1.740 1.00 0.00 C ATOM 562 CE2 TYR A 39 -1.948 -10.005 -0.106 1.00 0.00 C ATOM 563 CZ TYR A 39 -1.767 -10.790 -1.221 1.00 0.00 C ATOM 564 OH TYR A 39 -2.884 -11.362 -1.866 1.00 0.00 O ATOM 0 H TYR A 39 1.781 -9.356 3.461 1.00 0.00 H new ATOM 0 HA TYR A 39 2.562 -10.671 1.013 1.00 0.00 H new ATOM 0 HB2 TYR A 39 1.206 -7.956 1.095 1.00 0.00 H new ATOM 0 HB3 TYR A 39 2.214 -8.484 -0.237 1.00 0.00 H new ATOM 0 HD1 TYR A 39 1.558 -10.467 -1.567 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -1.010 -8.782 1.362 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -0.360 -11.584 -2.610 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -2.937 -9.870 0.306 1.00 0.00 H new ATOM 0 HH TYR A 39 -3.698 -11.144 -1.365 1.00 0.00 H new ATOM 574 N ILE A 40 4.716 -9.354 1.145 1.00 0.00 N ATOM 575 CA ILE A 40 6.041 -8.856 1.338 1.00 0.00 C ATOM 576 C ILE A 40 6.585 -8.380 0.035 1.00 0.00 C ATOM 577 O ILE A 40 5.967 -8.534 -1.017 1.00 0.00 O ATOM 578 CB ILE A 40 6.960 -9.836 2.005 1.00 0.00 C ATOM 579 CG1 ILE A 40 7.010 -11.195 1.287 1.00 0.00 C ATOM 580 CG2 ILE A 40 6.531 -9.953 3.478 1.00 0.00 C ATOM 581 CD1 ILE A 40 7.846 -12.251 2.006 1.00 0.00 C ATOM 0 H ILE A 40 4.660 -10.010 0.366 1.00 0.00 H new ATOM 0 HA ILE A 40 5.979 -8.018 2.032 1.00 0.00 H new ATOM 0 HB ILE A 40 7.985 -9.470 1.950 1.00 0.00 H new ATOM 0 HG12 ILE A 40 5.993 -11.570 1.171 1.00 0.00 H new ATOM 0 HG13 ILE A 40 7.413 -11.049 0.285 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.182 -10.660 3.991 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.606 -8.977 3.957 1.00 0.00 H new ATOM 0 HG23 ILE A 40 5.501 -10.305 3.530 1.00 0.00 H new ATOM 0 HD11 ILE A 40 7.830 -13.179 1.435 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.874 -11.900 2.099 1.00 0.00 H new ATOM 0 HD13 ILE A 40 7.432 -12.429 2.999 1.00 0.00 H new ATOM 593 N GLY A 41 7.770 -7.744 0.037 1.00 0.00 N ATOM 594 CA GLY A 41 8.320 -7.054 -1.089 1.00 0.00 C ATOM 595 C GLY A 41 7.970 -5.605 -1.063 1.00 0.00 C ATOM 596 O GLY A 41 7.072 -5.183 -0.337 1.00 0.00 O ATOM 0 H GLY A 41 8.372 -7.709 0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 41 9.404 -7.168 -1.094 1.00 0.00 H new ATOM 0 HA3 GLY A 41 7.948 -7.503 -2.010 1.00 0.00 H new ATOM 600 N GLU A 42 8.657 -4.763 -1.856 1.00 0.00 N ATOM 601 CA GLU A 42 8.499 -3.343 -1.831 1.00 0.00 C ATOM 602 C GLU A 42 7.132 -2.861 -2.172 1.00 0.00 C ATOM 603 O GLU A 42 6.517 -2.095 -1.430 1.00 0.00 O ATOM 604 CB GLU A 42 9.549 -2.656 -2.720 1.00 0.00 C ATOM 605 CG GLU A 42 9.519 -1.127 -2.663 1.00 0.00 C ATOM 606 CD GLU A 42 10.793 -0.478 -3.182 1.00 0.00 C ATOM 607 OE1 GLU A 42 11.892 -0.863 -2.702 1.00 0.00 O ATOM 608 OE2 GLU A 42 10.719 0.446 -4.036 1.00 0.00 O ATOM 0 H GLU A 42 9.346 -5.082 -2.537 1.00 0.00 H new ATOM 0 HA GLU A 42 8.656 -3.061 -0.790 1.00 0.00 H new ATOM 0 HB2 GLU A 42 10.540 -3.000 -2.423 1.00 0.00 H new ATOM 0 HB3 GLU A 42 9.397 -2.973 -3.752 1.00 0.00 H new ATOM 0 HG2 GLU A 42 8.672 -0.766 -3.247 1.00 0.00 H new ATOM 0 HG3 GLU A 42 9.354 -0.812 -1.633 1.00 0.00 H new ATOM 615 N ARG A 43 6.572 -3.350 -3.293 1.00 0.00 N ATOM 616 CA ARG A 43 5.224 -3.074 -3.684 1.00 0.00 C ATOM 617 C ARG A 43 4.308 -4.202 -3.354 1.00 0.00 C ATOM 618 O ARG A 43 3.199 -4.302 -3.879 1.00 0.00 O ATOM 619 CB ARG A 43 5.134 -2.701 -5.173 1.00 0.00 C ATOM 620 CG ARG A 43 5.819 -3.670 -6.141 1.00 0.00 C ATOM 621 CD ARG A 43 7.154 -3.164 -6.689 1.00 0.00 C ATOM 622 NE ARG A 43 6.804 -2.032 -7.593 1.00 0.00 N ATOM 623 CZ ARG A 43 7.686 -1.183 -8.198 1.00 0.00 C ATOM 624 NH1 ARG A 43 9.037 -1.251 -8.015 1.00 0.00 N ATOM 625 NH2 ARG A 43 7.159 -0.241 -9.032 1.00 0.00 N ATOM 0 H ARG A 43 7.071 -3.954 -3.946 1.00 0.00 H new ATOM 0 HA ARG A 43 4.895 -2.210 -3.106 1.00 0.00 H new ATOM 0 HB2 ARG A 43 4.082 -2.625 -5.447 1.00 0.00 H new ATOM 0 HB3 ARG A 43 5.571 -1.711 -5.308 1.00 0.00 H new ATOM 0 HG2 ARG A 43 5.984 -4.620 -5.632 1.00 0.00 H new ATOM 0 HG3 ARG A 43 5.147 -3.868 -6.976 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.811 -2.836 -5.883 1.00 0.00 H new ATOM 0 HD3 ARG A 43 7.681 -3.950 -7.229 1.00 0.00 H new ATOM 0 HE ARG A 43 5.813 -1.877 -7.777 1.00 0.00 H new ATOM 0 HH11 ARG A 43 9.433 -1.962 -7.401 1.00 0.00 H new ATOM 0 HH12 ARG A 43 9.650 -0.591 -8.493 1.00 0.00 H new ATOM 0 HH21 ARG A 43 6.151 -0.196 -9.178 1.00 0.00 H new ATOM 0 HH22 ARG A 43 7.773 0.418 -9.510 1.00 0.00 H new ATOM 639 N CYS A 44 4.715 -5.083 -2.423 1.00 0.00 N ATOM 640 CA CYS A 44 3.904 -6.087 -1.807 1.00 0.00 C ATOM 641 C CYS A 44 3.194 -7.045 -2.700 1.00 0.00 C ATOM 642 O CYS A 44 1.989 -7.262 -2.579 1.00 0.00 O ATOM 643 CB CYS A 44 2.951 -5.470 -0.770 1.00 0.00 C ATOM 644 SG CYS A 44 3.871 -4.660 0.569 1.00 0.00 S ATOM 0 H CYS A 44 5.675 -5.094 -2.078 1.00 0.00 H new ATOM 0 HA CYS A 44 4.638 -6.725 -1.314 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.300 -4.745 -1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 44 2.309 -6.247 -0.355 1.00 0.00 H new ATOM 649 N GLN A 45 3.925 -7.692 -3.626 1.00 0.00 N ATOM 650 CA GLN A 45 3.394 -8.682 -4.511 1.00 0.00 C ATOM 651 C GLN A 45 3.691 -10.076 -4.081 1.00 0.00 C ATOM 652 O GLN A 45 2.989 -11.014 -4.459 1.00 0.00 O ATOM 653 CB GLN A 45 3.906 -8.453 -5.943 1.00 0.00 C ATOM 654 CG GLN A 45 2.851 -7.770 -6.815 1.00 0.00 C ATOM 655 CD GLN A 45 3.390 -7.456 -8.204 1.00 0.00 C ATOM 656 OE1 GLN A 45 2.990 -8.024 -9.219 1.00 0.00 O ATOM 657 NE2 GLN A 45 4.328 -6.473 -8.242 1.00 0.00 N ATOM 0 H GLN A 45 4.921 -7.520 -3.763 1.00 0.00 H new ATOM 0 HA GLN A 45 2.310 -8.568 -4.483 1.00 0.00 H new ATOM 0 HB2 GLN A 45 4.807 -7.841 -5.914 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.184 -9.408 -6.388 1.00 0.00 H new ATOM 0 HG2 GLN A 45 1.976 -8.415 -6.901 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.522 -6.848 -6.335 1.00 0.00 H new ATOM 0 HE21 GLN A 45 4.634 -6.026 -7.378 1.00 0.00 H new ATOM 0 HE22 GLN A 45 4.726 -6.182 -9.135 1.00 0.00 H new ATOM 666 N TYR A 46 4.738 -10.279 -3.262 1.00 0.00 N ATOM 667 CA TYR A 46 5.175 -11.566 -2.816 1.00 0.00 C ATOM 668 C TYR A 46 4.317 -11.967 -1.666 1.00 0.00 C ATOM 669 O TYR A 46 3.858 -11.116 -0.907 1.00 0.00 O ATOM 670 CB TYR A 46 6.627 -11.525 -2.311 1.00 0.00 C ATOM 671 CG TYR A 46 7.675 -11.230 -3.327 1.00 0.00 C ATOM 672 CD1 TYR A 46 7.765 -10.020 -3.975 1.00 0.00 C ATOM 673 CD2 TYR A 46 8.679 -12.151 -3.512 1.00 0.00 C ATOM 674 CE1 TYR A 46 8.812 -9.751 -4.826 1.00 0.00 C ATOM 675 CE2 TYR A 46 9.736 -11.885 -4.349 1.00 0.00 C ATOM 676 CZ TYR A 46 9.802 -10.686 -5.018 1.00 0.00 C ATOM 677 OH TYR A 46 10.895 -10.420 -5.872 1.00 0.00 O ATOM 0 H TYR A 46 5.304 -9.514 -2.895 1.00 0.00 H new ATOM 0 HA TYR A 46 5.108 -12.263 -3.652 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.694 -10.774 -1.524 1.00 0.00 H new ATOM 0 HB3 TYR A 46 6.857 -12.487 -1.853 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.004 -9.271 -3.814 1.00 0.00 H new ATOM 0 HD2 TYR A 46 8.636 -13.097 -2.992 1.00 0.00 H new ATOM 0 HE1 TYR A 46 8.856 -8.804 -5.344 1.00 0.00 H new ATOM 0 HE2 TYR A 46 10.517 -12.620 -4.481 1.00 0.00 H new ATOM 0 HH TYR A 46 11.496 -11.194 -5.885 1.00 0.00 H new ATOM 687 N ARG A 47 4.060 -13.271 -1.456 1.00 0.00 N ATOM 688 CA ARG A 47 3.144 -13.722 -0.454 1.00 0.00 C ATOM 689 C ARG A 47 3.875 -14.143 0.774 1.00 0.00 C ATOM 690 O ARG A 47 4.877 -14.855 0.719 1.00 0.00 O ATOM 691 CB ARG A 47 2.243 -14.858 -0.968 1.00 0.00 C ATOM 692 CG ARG A 47 1.412 -14.418 -2.175 1.00 0.00 C ATOM 693 CD ARG A 47 0.204 -15.290 -2.521 1.00 0.00 C ATOM 694 NE ARG A 47 0.650 -16.583 -3.114 1.00 0.00 N ATOM 695 CZ ARG A 47 0.792 -16.801 -4.453 1.00 0.00 C ATOM 696 NH1 ARG A 47 0.912 -15.784 -5.355 1.00 0.00 N ATOM 697 NH2 ARG A 47 0.840 -18.072 -4.950 1.00 0.00 N ATOM 0 H ARG A 47 4.495 -14.024 -1.990 1.00 0.00 H new ATOM 0 HA ARG A 47 2.495 -12.882 -0.204 1.00 0.00 H new ATOM 0 HB2 ARG A 47 2.858 -15.715 -1.242 1.00 0.00 H new ATOM 0 HB3 ARG A 47 1.579 -15.186 -0.169 1.00 0.00 H new ATOM 0 HG2 ARG A 47 1.060 -13.402 -1.996 1.00 0.00 H new ATOM 0 HG3 ARG A 47 2.067 -14.380 -3.046 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -0.386 -15.478 -1.624 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -0.443 -14.764 -3.223 1.00 0.00 H new ATOM 0 HE ARG A 47 0.862 -17.353 -2.479 1.00 0.00 H new ATOM 0 HH11 ARG A 47 0.897 -14.815 -5.036 1.00 0.00 H new ATOM 0 HH12 ARG A 47 1.016 -15.993 -6.348 1.00 0.00 H new ATOM 0 HH21 ARG A 47 0.769 -18.870 -4.318 1.00 0.00 H new ATOM 0 HH22 ARG A 47 0.946 -18.224 -5.953 1.00 0.00 H new ATOM 711 N ASP A 48 3.393 -13.687 1.944 1.00 0.00 N ATOM 712 CA ASP A 48 3.984 -13.968 3.215 1.00 0.00 C ATOM 713 C ASP A 48 3.405 -15.232 3.749 1.00 0.00 C ATOM 714 O ASP A 48 2.199 -15.354 3.959 1.00 0.00 O ATOM 715 CB ASP A 48 3.742 -12.780 4.163 1.00 0.00 C ATOM 716 CG ASP A 48 4.696 -12.748 5.349 1.00 0.00 C ATOM 717 OD1 ASP A 48 5.542 -13.671 5.489 1.00 0.00 O ATOM 718 OD2 ASP A 48 4.626 -11.780 6.152 1.00 0.00 O ATOM 0 H ASP A 48 2.561 -13.101 2.007 1.00 0.00 H new ATOM 0 HA ASP A 48 5.061 -14.103 3.119 1.00 0.00 H new ATOM 0 HB2 ASP A 48 3.841 -11.851 3.602 1.00 0.00 H new ATOM 0 HB3 ASP A 48 2.717 -12.822 4.532 1.00 0.00 H new ATOM 723 N LEU A 49 4.240 -16.265 3.963 1.00 0.00 N ATOM 724 CA LEU A 49 3.825 -17.630 4.067 1.00 0.00 C ATOM 725 C LEU A 49 3.433 -18.060 5.438 1.00 0.00 C ATOM 726 O LEU A 49 3.381 -19.250 5.744 1.00 0.00 O ATOM 727 CB LEU A 49 4.893 -18.567 3.475 1.00 0.00 C ATOM 728 CG LEU A 49 5.235 -18.295 2.001 1.00 0.00 C ATOM 729 CD1 LEU A 49 6.359 -19.238 1.542 1.00 0.00 C ATOM 730 CD2 LEU A 49 4.021 -18.435 1.068 1.00 0.00 C ATOM 0 H LEU A 49 5.247 -16.144 4.068 1.00 0.00 H new ATOM 0 HA LEU A 49 2.910 -17.702 3.479 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.803 -18.480 4.068 1.00 0.00 H new ATOM 0 HB3 LEU A 49 4.548 -19.597 3.571 1.00 0.00 H new ATOM 0 HG LEU A 49 5.565 -17.258 1.938 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.596 -19.040 0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.246 -19.071 2.153 1.00 0.00 H new ATOM 0 HD13 LEU A 49 6.033 -20.272 1.650 1.00 0.00 H new ATOM 0 HD21 LEU A 49 4.326 -18.231 0.041 1.00 0.00 H new ATOM 0 HD22 LEU A 49 3.626 -19.449 1.135 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.250 -17.725 1.365 1.00 0.00 H new ATOM 742 N LYS A 50 3.120 -17.111 6.339 1.00 0.00 N ATOM 743 CA LYS A 50 2.789 -17.331 7.712 1.00 0.00 C ATOM 744 C LYS A 50 1.634 -18.251 7.917 1.00 0.00 C ATOM 745 O LYS A 50 1.746 -19.280 8.580 1.00 0.00 O ATOM 746 CB LYS A 50 2.505 -15.972 8.375 1.00 0.00 C ATOM 747 CG LYS A 50 3.643 -14.953 8.280 1.00 0.00 C ATOM 748 CD LYS A 50 4.884 -15.374 9.069 1.00 0.00 C ATOM 749 CE LYS A 50 6.108 -15.753 8.232 1.00 0.00 C ATOM 750 NZ LYS A 50 6.781 -14.556 7.678 1.00 0.00 N ATOM 0 H LYS A 50 3.097 -16.122 6.089 1.00 0.00 H new ATOM 0 HA LYS A 50 3.644 -17.825 8.173 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.614 -15.542 7.918 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.275 -16.140 9.427 1.00 0.00 H new ATOM 0 HG2 LYS A 50 3.914 -14.814 7.233 1.00 0.00 H new ATOM 0 HG3 LYS A 50 3.293 -13.989 8.649 1.00 0.00 H new ATOM 0 HD2 LYS A 50 5.162 -14.558 9.736 1.00 0.00 H new ATOM 0 HD3 LYS A 50 4.620 -16.224 9.698 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.811 -16.314 8.848 1.00 0.00 H new ATOM 0 HE3 LYS A 50 5.803 -16.410 7.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.812 -14.667 7.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 6.526 -14.447 6.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 6.479 -13.712 8.206 1.00 0.00 H new ATOM 764 N TRP A 51 0.465 -17.928 7.336 1.00 0.00 N ATOM 765 CA TRP A 51 -0.709 -18.737 7.448 1.00 0.00 C ATOM 766 C TRP A 51 -0.795 -19.819 6.426 1.00 0.00 C ATOM 767 O TRP A 51 -1.427 -20.847 6.658 1.00 0.00 O ATOM 768 CB TRP A 51 -1.980 -17.870 7.455 1.00 0.00 C ATOM 769 CG TRP A 51 -2.118 -16.795 6.404 1.00 0.00 C ATOM 770 CD1 TRP A 51 -1.879 -15.456 6.525 1.00 0.00 C ATOM 771 CD2 TRP A 51 -2.675 -16.989 5.090 1.00 0.00 C ATOM 772 NE1 TRP A 51 -2.262 -14.803 5.383 1.00 0.00 N ATOM 773 CE2 TRP A 51 -2.739 -15.728 4.485 1.00 0.00 C ATOM 774 CE3 TRP A 51 -3.120 -18.105 4.436 1.00 0.00 C ATOM 775 CZ2 TRP A 51 -3.244 -15.582 3.223 1.00 0.00 C ATOM 776 CZ3 TRP A 51 -3.593 -17.951 3.154 1.00 0.00 C ATOM 777 CH2 TRP A 51 -3.657 -16.714 2.559 1.00 0.00 C ATOM 0 H TRP A 51 0.332 -17.086 6.776 1.00 0.00 H new ATOM 0 HA TRP A 51 -0.629 -19.247 8.408 1.00 0.00 H new ATOM 0 HB2 TRP A 51 -2.838 -18.536 7.364 1.00 0.00 H new ATOM 0 HB3 TRP A 51 -2.051 -17.391 8.432 1.00 0.00 H new ATOM 0 HD1 TRP A 51 -1.450 -14.981 7.395 1.00 0.00 H new ATOM 0 HE1 TRP A 51 -2.203 -13.797 5.225 1.00 0.00 H new ATOM 0 HE3 TRP A 51 -3.100 -19.075 4.911 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 -3.316 -14.608 2.762 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 -3.921 -18.820 2.603 1.00 0.00 H new ATOM 0 HH2 TRP A 51 -4.038 -16.629 1.552 1.00 0.00 H new ATOM 788 N TRP A 52 -0.144 -19.645 5.262 1.00 0.00 N ATOM 789 CA TRP A 52 -0.129 -20.545 4.152 1.00 0.00 C ATOM 790 C TRP A 52 0.275 -21.951 4.436 1.00 0.00 C ATOM 791 O TRP A 52 -0.349 -22.890 3.942 1.00 0.00 O ATOM 792 CB TRP A 52 0.770 -20.016 3.022 1.00 0.00 C ATOM 793 CG TRP A 52 0.131 -18.969 2.141 1.00 0.00 C ATOM 794 CD1 TRP A 52 0.255 -17.609 2.150 1.00 0.00 C ATOM 795 CD2 TRP A 52 -0.770 -19.281 1.063 1.00 0.00 C ATOM 796 NE1 TRP A 52 -0.490 -17.059 1.141 1.00 0.00 N ATOM 797 CE2 TRP A 52 -1.143 -18.068 0.473 1.00 0.00 C ATOM 798 CE3 TRP A 52 -1.260 -20.471 0.598 1.00 0.00 C ATOM 799 CZ2 TRP A 52 -2.011 -18.044 -0.584 1.00 0.00 C ATOM 800 CZ3 TRP A 52 -2.134 -20.434 -0.462 1.00 0.00 C ATOM 801 CH2 TRP A 52 -2.506 -19.244 -1.041 1.00 0.00 C ATOM 0 H TRP A 52 0.414 -18.810 5.085 1.00 0.00 H new ATOM 0 HA TRP A 52 -1.179 -20.583 3.863 1.00 0.00 H new ATOM 0 HB2 TRP A 52 1.675 -19.597 3.463 1.00 0.00 H new ATOM 0 HB3 TRP A 52 1.078 -20.856 2.399 1.00 0.00 H new ATOM 0 HD1 TRP A 52 0.854 -17.048 2.852 1.00 0.00 H new ATOM 0 HE1 TRP A 52 -0.550 -16.065 0.921 1.00 0.00 H new ATOM 0 HE3 TRP A 52 -0.970 -21.408 1.049 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 -2.299 -17.111 -1.046 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 -2.537 -21.359 -0.848 1.00 0.00 H new ATOM 0 HH2 TRP A 52 -3.199 -19.251 -1.869 1.00 0.00 H new ATOM 812 N GLU A 53 1.332 -22.168 5.238 1.00 0.00 N ATOM 813 CA GLU A 53 1.891 -23.461 5.482 1.00 0.00 C ATOM 814 C GLU A 53 1.150 -24.270 6.493 1.00 0.00 C ATOM 815 O GLU A 53 1.702 -24.719 7.495 1.00 0.00 O ATOM 816 CB GLU A 53 3.361 -23.362 5.923 1.00 0.00 C ATOM 817 CG GLU A 53 4.280 -22.655 4.925 1.00 0.00 C ATOM 818 CD GLU A 53 5.727 -22.744 5.389 1.00 0.00 C ATOM 819 OE1 GLU A 53 6.371 -23.805 5.172 1.00 0.00 O ATOM 820 OE2 GLU A 53 6.255 -21.762 5.975 1.00 0.00 O ATOM 0 H GLU A 53 1.814 -21.418 5.734 1.00 0.00 H new ATOM 0 HA GLU A 53 1.809 -23.975 4.525 1.00 0.00 H new ATOM 0 HB2 GLU A 53 3.406 -22.834 6.875 1.00 0.00 H new ATOM 0 HB3 GLU A 53 3.742 -24.368 6.098 1.00 0.00 H new ATOM 0 HG2 GLU A 53 4.178 -23.110 3.940 1.00 0.00 H new ATOM 0 HG3 GLU A 53 3.986 -21.610 4.826 1.00 0.00 H new ATOM 827 N LEU A 54 -0.154 -24.498 6.258 1.00 0.00 N ATOM 828 CA LEU A 54 -0.976 -25.409 6.993 1.00 0.00 C ATOM 829 C LEU A 54 -0.947 -26.753 6.277 1.00 0.00 C ATOM 830 O LEU A 54 -1.291 -26.819 5.067 1.00 0.00 O ATOM 831 CB LEU A 54 -2.404 -24.854 7.118 1.00 0.00 C ATOM 832 CG LEU A 54 -3.326 -25.481 8.177 1.00 0.00 C ATOM 833 CD1 LEU A 54 -3.871 -26.870 7.804 1.00 0.00 C ATOM 834 CD2 LEU A 54 -2.693 -25.510 9.579 1.00 0.00 C ATOM 835 OXT LEU A 54 -0.556 -27.773 6.903 1.00 0.00 O ATOM 0 H LEU A 54 -0.663 -24.020 5.514 1.00 0.00 H new ATOM 0 HA LEU A 54 -0.599 -25.539 8.008 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -2.332 -23.787 7.327 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -2.890 -24.957 6.148 1.00 0.00 H new ATOM 0 HG LEU A 54 -4.184 -24.809 8.203 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -4.511 -27.237 8.606 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -4.449 -26.799 6.882 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -3.040 -27.560 7.659 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -3.390 -25.963 10.284 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -1.774 -26.095 9.551 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -2.466 -24.492 9.897 1.00 0.00 H new TER 847 LEU A 54