USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 21 SER OG : rot 180:sc= -1.31 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 160:sc= -0.0111 (180deg=-0.667) USER MOD Single : A 34 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0111) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -2.15 K(o=-2.1,f=-4.9!) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 151:sc= 0.306 (180deg=-0.0218) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= -0.0891 X(o=-0.089,f=0.0004) USER MOD Single : A 61 MET CE :methyl -161:sc= -0.114 (180deg=-0.627) USER MOD Single : A 67 CYS SG : rot 59:sc= 1.27 USER MOD Single : A 69 HIS : no HD1:sc= -0.507 K(o=-0.51,f=-4.3!) USER MOD Single : A 75 ASN : amide:sc= -0.259 K(o=-0.26,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.497 -8.616 5.877 1.00 0.00 N ATOM 9 CA ILE A 13 1.030 -7.579 6.783 1.00 0.00 C ATOM 10 C ILE A 13 -0.168 -6.853 6.194 1.00 0.00 C ATOM 11 O ILE A 13 -0.267 -6.679 4.977 1.00 0.00 O ATOM 12 CB ILE A 13 2.137 -6.545 7.083 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.582 -5.851 5.796 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.324 -7.205 7.765 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.667 -4.822 6.017 1.00 0.00 C ATOM 0 HA ILE A 13 0.746 -8.073 7.712 1.00 0.00 H new ATOM 0 HB ILE A 13 1.727 -5.796 7.760 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.941 -6.602 5.092 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.721 -5.368 5.335 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.090 -6.457 7.966 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.001 -7.654 8.704 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.734 -7.978 7.115 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.937 -4.367 5.064 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.304 -4.051 6.697 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.543 -5.305 6.450 1.00 0.00 H new ATOM 27 N ASP A 14 -1.086 -6.446 7.049 1.00 0.00 N ATOM 28 CA ASP A 14 -2.196 -5.627 6.617 1.00 0.00 C ATOM 29 C ASP A 14 -2.049 -4.223 7.194 1.00 0.00 C ATOM 30 O ASP A 14 -1.981 -4.023 8.410 1.00 0.00 O ATOM 31 CB ASP A 14 -3.544 -6.272 6.965 1.00 0.00 C ATOM 32 CG ASP A 14 -3.795 -6.461 8.448 1.00 0.00 C ATOM 33 OD1 ASP A 14 -2.953 -7.088 9.127 1.00 0.00 O ATOM 34 OD2 ASP A 14 -4.870 -6.033 8.921 1.00 0.00 O ATOM 0 H ASP A 14 -1.083 -6.670 8.044 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.179 -5.547 5.530 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -4.343 -5.656 6.551 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.603 -7.243 6.474 1.00 0.00 H new ATOM 39 N VAL A 15 -1.968 -3.264 6.292 1.00 0.00 N ATOM 40 CA VAL A 15 -1.560 -1.909 6.611 1.00 0.00 C ATOM 41 C VAL A 15 -2.674 -0.901 6.350 1.00 0.00 C ATOM 42 O VAL A 15 -3.322 -0.933 5.305 1.00 0.00 O ATOM 43 CB VAL A 15 -0.314 -1.515 5.786 1.00 0.00 C ATOM 44 CG1 VAL A 15 0.931 -1.572 6.655 1.00 0.00 C ATOM 45 CG2 VAL A 15 -0.151 -2.431 4.580 1.00 0.00 C ATOM 0 H VAL A 15 -2.186 -3.405 5.306 1.00 0.00 H new ATOM 0 HA VAL A 15 -1.324 -1.888 7.675 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.451 -0.495 5.428 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.802 -1.292 6.062 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.824 -0.880 7.490 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.062 -2.584 7.037 1.00 0.00 H new ATOM 0 HG21 VAL A 15 0.732 -2.134 4.015 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -0.037 -3.461 4.918 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -1.032 -2.354 3.943 1.00 0.00 H new ATOM 55 N PRO A 16 -2.903 0.004 7.308 1.00 0.00 N ATOM 56 CA PRO A 16 -3.904 1.065 7.183 1.00 0.00 C ATOM 57 C PRO A 16 -3.508 2.109 6.144 1.00 0.00 C ATOM 58 O PRO A 16 -2.486 2.784 6.278 1.00 0.00 O ATOM 59 CB PRO A 16 -3.957 1.702 8.580 1.00 0.00 C ATOM 60 CG PRO A 16 -3.175 0.796 9.472 1.00 0.00 C ATOM 61 CD PRO A 16 -2.202 0.066 8.591 1.00 0.00 C ATOM 0 HA PRO A 16 -4.864 0.669 6.852 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.529 2.704 8.569 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.986 1.799 8.927 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -2.651 1.365 10.240 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -3.833 0.096 9.987 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -1.255 0.598 8.508 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.976 -0.928 8.976 1.00 0.00 H new ATOM 69 N VAL A 17 -4.317 2.226 5.103 1.00 0.00 N ATOM 70 CA VAL A 17 -4.071 3.188 4.045 1.00 0.00 C ATOM 71 C VAL A 17 -5.351 3.970 3.725 1.00 0.00 C ATOM 72 O VAL A 17 -6.310 3.431 3.172 1.00 0.00 O ATOM 73 CB VAL A 17 -3.514 2.500 2.773 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.441 1.396 2.299 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.280 3.514 1.662 1.00 0.00 C ATOM 0 H VAL A 17 -5.156 1.661 4.970 1.00 0.00 H new ATOM 0 HA VAL A 17 -3.314 3.889 4.397 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.555 2.051 3.033 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.025 0.931 1.405 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.545 0.646 3.083 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.419 1.817 2.067 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -2.889 3.005 0.781 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.222 4.002 1.411 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.562 4.262 1.997 1.00 0.00 H new ATOM 85 N PRO A 18 -5.378 5.254 4.108 1.00 0.00 N ATOM 86 CA PRO A 18 -6.535 6.137 3.907 1.00 0.00 C ATOM 87 C PRO A 18 -7.091 6.098 2.484 1.00 0.00 C ATOM 88 O PRO A 18 -6.328 6.029 1.520 1.00 0.00 O ATOM 89 CB PRO A 18 -5.972 7.518 4.213 1.00 0.00 C ATOM 90 CG PRO A 18 -4.868 7.268 5.181 1.00 0.00 C ATOM 91 CD PRO A 18 -4.271 5.944 4.792 1.00 0.00 C ATOM 0 HA PRO A 18 -7.375 5.840 4.535 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.604 8.005 3.310 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.733 8.171 4.640 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.122 8.061 5.136 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.244 7.242 6.204 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -3.410 6.070 4.136 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.929 5.387 5.664 1.00 0.00 H new ATOM 99 N ARG A 19 -8.412 6.150 2.359 1.00 0.00 N ATOM 100 CA ARG A 19 -9.077 5.995 1.064 1.00 0.00 C ATOM 101 C ARG A 19 -8.543 6.990 0.037 1.00 0.00 C ATOM 102 O ARG A 19 -8.114 6.603 -1.049 1.00 0.00 O ATOM 103 CB ARG A 19 -10.584 6.183 1.213 1.00 0.00 C ATOM 104 CG ARG A 19 -11.231 5.239 2.207 1.00 0.00 C ATOM 105 CD ARG A 19 -12.665 5.646 2.491 1.00 0.00 C ATOM 106 NE ARG A 19 -12.756 7.023 2.981 1.00 0.00 N ATOM 107 CZ ARG A 19 -13.836 7.525 3.580 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.893 6.754 3.800 1.00 0.00 N ATOM 109 NH2 ARG A 19 -13.852 8.793 3.976 1.00 0.00 N ATOM 0 H ARG A 19 -9.049 6.299 3.141 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.867 4.986 0.710 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.782 7.210 1.521 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -11.054 6.046 0.239 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -11.209 4.222 1.815 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -10.660 5.236 3.135 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -13.258 5.544 1.582 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -13.095 4.969 3.229 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.947 7.632 2.857 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -14.880 5.776 3.511 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.719 7.139 4.258 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.036 9.386 3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -14.680 9.174 4.434 1.00 0.00 H new ATOM 123 N HIS A 20 -8.564 8.271 0.392 1.00 0.00 N ATOM 124 CA HIS A 20 -8.096 9.326 -0.508 1.00 0.00 C ATOM 125 C HIS A 20 -6.623 9.133 -0.863 1.00 0.00 C ATOM 126 O HIS A 20 -6.171 9.548 -1.930 1.00 0.00 O ATOM 127 CB HIS A 20 -8.312 10.707 0.125 1.00 0.00 C ATOM 128 CG HIS A 20 -7.872 11.846 -0.750 1.00 0.00 C ATOM 129 ND1 HIS A 20 -8.552 12.229 -1.883 1.00 0.00 N ATOM 130 CD2 HIS A 20 -6.803 12.673 -0.660 1.00 0.00 C ATOM 131 CE1 HIS A 20 -7.922 13.237 -2.453 1.00 0.00 C ATOM 132 NE2 HIS A 20 -6.858 13.528 -1.732 1.00 0.00 N ATOM 0 H HIS A 20 -8.899 8.606 1.295 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.679 9.265 -1.427 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -9.369 10.828 0.360 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -7.768 10.754 1.069 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.048 12.662 0.112 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -8.227 13.740 -3.359 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.186 14.267 -1.937 1.00 0.00 H new ATOM 141 N SER A 21 -5.886 8.489 0.024 1.00 0.00 N ATOM 142 CA SER A 21 -4.471 8.255 -0.192 1.00 0.00 C ATOM 143 C SER A 21 -4.266 7.080 -1.143 1.00 0.00 C ATOM 144 O SER A 21 -3.250 6.999 -1.836 1.00 0.00 O ATOM 145 CB SER A 21 -3.786 7.992 1.146 1.00 0.00 C ATOM 146 OG SER A 21 -4.111 9.010 2.079 1.00 0.00 O ATOM 0 H SER A 21 -6.246 8.118 0.903 1.00 0.00 H new ATOM 0 HA SER A 21 -4.027 9.140 -0.648 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.095 7.022 1.535 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.706 7.950 1.006 1.00 0.00 H new ATOM 0 HG SER A 21 -3.666 8.826 2.932 1.00 0.00 H new ATOM 152 N VAL A 22 -5.254 6.189 -1.189 1.00 0.00 N ATOM 153 CA VAL A 22 -5.225 5.040 -2.086 1.00 0.00 C ATOM 154 C VAL A 22 -5.144 5.495 -3.540 1.00 0.00 C ATOM 155 O VAL A 22 -4.515 4.844 -4.369 1.00 0.00 O ATOM 156 CB VAL A 22 -6.462 4.132 -1.879 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.549 3.057 -2.949 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.418 3.488 -0.507 1.00 0.00 C ATOM 0 H VAL A 22 -6.091 6.244 -0.609 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.334 4.458 -1.849 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.349 4.760 -1.956 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.429 2.438 -2.773 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.626 3.526 -3.930 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.655 2.435 -2.913 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.294 2.852 -0.375 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.515 2.885 -0.417 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.414 4.263 0.259 1.00 0.00 H new ATOM 168 N GLY A 23 -5.757 6.637 -3.833 1.00 0.00 N ATOM 169 CA GLY A 23 -5.694 7.191 -5.172 1.00 0.00 C ATOM 170 C GLY A 23 -4.266 7.484 -5.604 1.00 0.00 C ATOM 171 O GLY A 23 -3.942 7.418 -6.790 1.00 0.00 O ATOM 0 H GLY A 23 -6.297 7.189 -3.166 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.149 6.492 -5.874 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.280 8.109 -5.212 1.00 0.00 H new ATOM 175 N VAL A 24 -3.412 7.799 -4.634 1.00 0.00 N ATOM 176 CA VAL A 24 -2.006 8.090 -4.901 1.00 0.00 C ATOM 177 C VAL A 24 -1.172 6.808 -4.842 1.00 0.00 C ATOM 178 O VAL A 24 -0.209 6.645 -5.596 1.00 0.00 O ATOM 179 CB VAL A 24 -1.445 9.120 -3.894 1.00 0.00 C ATOM 180 CG1 VAL A 24 -0.016 9.508 -4.250 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.339 10.352 -3.840 1.00 0.00 C ATOM 0 H VAL A 24 -3.671 7.860 -3.649 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.943 8.515 -5.903 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.432 8.658 -2.907 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.355 10.234 -3.526 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.617 8.621 -4.232 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.004 9.948 -5.247 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.930 11.067 -3.126 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.386 10.811 -4.828 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.342 10.061 -3.527 1.00 0.00 H new ATOM 191 N VAL A 25 -1.551 5.905 -3.938 1.00 0.00 N ATOM 192 CA VAL A 25 -0.870 4.618 -3.790 1.00 0.00 C ATOM 193 C VAL A 25 -1.114 3.737 -5.014 1.00 0.00 C ATOM 194 O VAL A 25 -0.222 3.024 -5.472 1.00 0.00 O ATOM 195 CB VAL A 25 -1.346 3.867 -2.522 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.630 2.532 -2.375 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.132 4.719 -1.282 1.00 0.00 C ATOM 0 H VAL A 25 -2.330 6.042 -3.294 1.00 0.00 H new ATOM 0 HA VAL A 25 0.196 4.826 -3.694 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.413 3.671 -2.631 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.984 2.026 -1.476 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.837 1.910 -3.246 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.444 2.702 -2.297 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.473 4.173 -0.402 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.072 4.950 -1.178 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.698 5.646 -1.375 1.00 0.00 H new ATOM 207 N ILE A 26 -2.328 3.796 -5.539 1.00 0.00 N ATOM 208 CA ILE A 26 -2.692 3.035 -6.721 1.00 0.00 C ATOM 209 C ILE A 26 -2.179 3.725 -7.977 1.00 0.00 C ATOM 210 O ILE A 26 -1.428 3.143 -8.759 1.00 0.00 O ATOM 211 CB ILE A 26 -4.228 2.853 -6.832 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.761 1.973 -5.698 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.616 2.261 -8.182 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.216 0.563 -5.721 1.00 0.00 C ATOM 0 H ILE A 26 -3.083 4.368 -5.160 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.231 2.052 -6.626 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.681 3.841 -6.746 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.512 2.435 -4.743 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.849 1.935 -5.759 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.699 2.145 -8.231 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.286 2.927 -8.980 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.141 1.287 -8.302 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.636 -0.003 -4.890 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.488 0.083 -6.661 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.130 0.591 -5.629 1.00 0.00 H new ATOM 226 N GLY A 27 -2.566 4.980 -8.148 1.00 0.00 N ATOM 227 CA GLY A 27 -2.242 5.694 -9.360 1.00 0.00 C ATOM 228 C GLY A 27 -3.486 5.952 -10.180 1.00 0.00 C ATOM 229 O GLY A 27 -4.511 6.362 -9.636 1.00 0.00 O ATOM 0 H GLY A 27 -3.101 5.516 -7.465 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.761 6.640 -9.112 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.527 5.117 -9.947 1.00 0.00 H new ATOM 233 N ARG A 28 -3.415 5.704 -11.479 1.00 0.00 N ATOM 234 CA ARG A 28 -4.576 5.870 -12.346 1.00 0.00 C ATOM 235 C ARG A 28 -5.137 4.504 -12.719 1.00 0.00 C ATOM 236 O ARG A 28 -6.291 4.194 -12.429 1.00 0.00 O ATOM 237 CB ARG A 28 -4.210 6.664 -13.604 1.00 0.00 C ATOM 238 CG ARG A 28 -3.687 8.072 -13.329 1.00 0.00 C ATOM 239 CD ARG A 28 -4.729 8.967 -12.659 1.00 0.00 C ATOM 240 NE ARG A 28 -4.950 8.619 -11.251 1.00 0.00 N ATOM 241 CZ ARG A 28 -5.580 9.397 -10.372 1.00 0.00 C ATOM 242 NH1 ARG A 28 -6.090 10.564 -10.745 1.00 0.00 N ATOM 243 NH2 ARG A 28 -5.703 8.997 -9.113 1.00 0.00 N ATOM 0 H ARG A 28 -2.571 5.388 -11.956 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.338 6.433 -11.807 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.454 6.111 -14.161 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.090 6.734 -14.244 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.804 8.010 -12.693 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.372 8.528 -14.268 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.407 10.006 -12.726 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.672 8.889 -13.201 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.597 7.720 -10.923 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.002 10.873 -11.713 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.570 11.152 -10.064 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -5.316 8.099 -8.823 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.184 9.588 -8.435 1.00 0.00 H new ATOM 257 N SER A 29 -4.308 3.692 -13.352 1.00 0.00 N ATOM 258 CA SER A 29 -4.666 2.318 -13.666 1.00 0.00 C ATOM 259 C SER A 29 -4.183 1.392 -12.559 1.00 0.00 C ATOM 260 O SER A 29 -4.648 0.259 -12.426 1.00 0.00 O ATOM 261 CB SER A 29 -4.036 1.898 -14.995 1.00 0.00 C ATOM 262 OG SER A 29 -4.465 2.744 -16.051 1.00 0.00 O ATOM 0 H SER A 29 -3.374 3.963 -13.661 1.00 0.00 H new ATOM 0 HA SER A 29 -5.751 2.249 -13.749 1.00 0.00 H new ATOM 0 HB2 SER A 29 -2.950 1.934 -14.914 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.305 0.866 -15.219 1.00 0.00 H new ATOM 0 HG SER A 29 -4.048 2.457 -16.890 1.00 0.00 H new ATOM 268 N GLY A 30 -3.249 1.895 -11.764 1.00 0.00 N ATOM 269 CA GLY A 30 -2.623 1.093 -10.733 1.00 0.00 C ATOM 270 C GLY A 30 -1.121 1.059 -10.902 1.00 0.00 C ATOM 271 O GLY A 30 -0.431 0.269 -10.270 1.00 0.00 O ATOM 0 H GLY A 30 -2.911 2.856 -11.817 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.872 1.498 -9.752 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.018 0.078 -10.768 1.00 0.00 H new ATOM 275 N GLU A 31 -0.626 1.962 -11.738 1.00 0.00 N ATOM 276 CA GLU A 31 0.776 2.003 -12.128 1.00 0.00 C ATOM 277 C GLU A 31 1.684 2.130 -10.916 1.00 0.00 C ATOM 278 O GLU A 31 2.746 1.512 -10.863 1.00 0.00 O ATOM 279 CB GLU A 31 1.032 3.182 -13.076 1.00 0.00 C ATOM 280 CG GLU A 31 0.068 3.265 -14.254 1.00 0.00 C ATOM 281 CD GLU A 31 -1.204 4.039 -13.944 1.00 0.00 C ATOM 282 OE1 GLU A 31 -1.624 4.085 -12.768 1.00 0.00 O ATOM 283 OE2 GLU A 31 -1.808 4.589 -14.881 1.00 0.00 O ATOM 0 H GLU A 31 -1.192 2.693 -12.168 1.00 0.00 H new ATOM 0 HA GLU A 31 1.002 1.066 -12.637 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.971 4.110 -12.507 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.050 3.109 -13.460 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.575 3.737 -15.096 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.198 2.255 -14.568 1.00 0.00 H new ATOM 290 N MET A 32 1.263 2.927 -9.943 1.00 0.00 N ATOM 291 CA MET A 32 2.081 3.177 -8.767 1.00 0.00 C ATOM 292 C MET A 32 2.191 1.922 -7.912 1.00 0.00 C ATOM 293 O MET A 32 3.289 1.511 -7.542 1.00 0.00 O ATOM 294 CB MET A 32 1.513 4.332 -7.938 1.00 0.00 C ATOM 295 CG MET A 32 2.371 4.684 -6.734 1.00 0.00 C ATOM 296 SD MET A 32 4.002 5.286 -7.209 1.00 0.00 S ATOM 297 CE MET A 32 4.837 5.276 -5.626 1.00 0.00 C ATOM 0 H MET A 32 0.364 3.409 -9.946 1.00 0.00 H new ATOM 0 HA MET A 32 3.078 3.457 -9.108 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.412 5.212 -8.574 1.00 0.00 H new ATOM 0 HB3 MET A 32 0.512 4.068 -7.598 1.00 0.00 H new ATOM 0 HG2 MET A 32 1.864 5.444 -6.140 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.481 3.805 -6.100 1.00 0.00 H new ATOM 0 HE1 MET A 32 5.916 5.273 -5.784 1.00 0.00 H new ATOM 0 HE2 MET A 32 4.555 6.164 -5.060 1.00 0.00 H new ATOM 0 HE3 MET A 32 4.549 4.385 -5.069 1.00 0.00 H new ATOM 307 N ILE A 33 1.056 1.297 -7.625 1.00 0.00 N ATOM 308 CA ILE A 33 1.044 0.106 -6.788 1.00 0.00 C ATOM 309 C ILE A 33 1.703 -1.064 -7.517 1.00 0.00 C ATOM 310 O ILE A 33 2.304 -1.937 -6.895 1.00 0.00 O ATOM 311 CB ILE A 33 -0.388 -0.282 -6.341 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.334 -1.262 -5.172 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.189 -0.889 -7.484 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.700 -1.714 -4.714 1.00 0.00 C ATOM 0 H ILE A 33 0.138 1.593 -7.957 1.00 0.00 H new ATOM 0 HA ILE A 33 1.615 0.339 -5.889 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.889 0.633 -6.024 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.252 -2.134 -5.463 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.186 -0.793 -4.337 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.187 -1.148 -7.131 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.267 -0.167 -8.297 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.687 -1.787 -7.843 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.593 -2.409 -3.881 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -2.281 -0.849 -4.393 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.214 -2.211 -5.537 1.00 0.00 H new ATOM 326 N LYS A 34 1.603 -1.063 -8.843 1.00 0.00 N ATOM 327 CA LYS A 34 2.247 -2.084 -9.655 1.00 0.00 C ATOM 328 C LYS A 34 3.752 -1.853 -9.681 1.00 0.00 C ATOM 329 O LYS A 34 4.529 -2.795 -9.785 1.00 0.00 O ATOM 330 CB LYS A 34 1.663 -2.093 -11.072 1.00 0.00 C ATOM 331 CG LYS A 34 0.188 -2.467 -11.106 1.00 0.00 C ATOM 332 CD LYS A 34 -0.030 -3.907 -10.671 1.00 0.00 C ATOM 333 CE LYS A 34 -1.503 -4.213 -10.449 1.00 0.00 C ATOM 334 NZ LYS A 34 -2.306 -4.056 -11.689 1.00 0.00 N ATOM 0 H LYS A 34 1.082 -0.366 -9.375 1.00 0.00 H new ATOM 0 HA LYS A 34 2.057 -3.062 -9.213 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.792 -1.107 -11.518 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.225 -2.797 -11.686 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.373 -1.799 -10.452 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.201 -2.327 -12.115 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.371 -4.580 -11.429 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.523 -4.097 -9.751 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.608 -5.233 -10.078 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.897 -3.551 -9.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -3.285 -4.356 -11.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.298 -3.059 -11.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.897 -4.643 -12.444 1.00 0.00 H new ATOM 348 N LYS A 35 4.154 -0.592 -9.561 1.00 0.00 N ATOM 349 CA LYS A 35 5.562 -0.249 -9.432 1.00 0.00 C ATOM 350 C LYS A 35 6.084 -0.723 -8.082 1.00 0.00 C ATOM 351 O LYS A 35 7.180 -1.263 -7.988 1.00 0.00 O ATOM 352 CB LYS A 35 5.776 1.260 -9.570 1.00 0.00 C ATOM 353 CG LYS A 35 7.237 1.678 -9.474 1.00 0.00 C ATOM 354 CD LYS A 35 7.388 3.191 -9.468 1.00 0.00 C ATOM 355 CE LYS A 35 8.849 3.601 -9.351 1.00 0.00 C ATOM 356 NZ LYS A 35 9.011 5.078 -9.285 1.00 0.00 N ATOM 0 H LYS A 35 3.522 0.209 -9.551 1.00 0.00 H new ATOM 0 HA LYS A 35 6.111 -0.746 -10.232 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.374 1.590 -10.528 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.208 1.772 -8.793 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.675 1.265 -8.566 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.791 1.260 -10.314 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.964 3.604 -10.383 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.822 3.612 -8.637 1.00 0.00 H new ATOM 0 HE2 LYS A 35 9.282 3.149 -8.459 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.404 3.214 -10.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.021 5.313 -9.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.622 5.509 -10.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.504 5.446 -8.455 1.00 0.00 H new ATOM 370 N ILE A 36 5.282 -0.518 -7.042 1.00 0.00 N ATOM 371 CA ILE A 36 5.625 -0.977 -5.700 1.00 0.00 C ATOM 372 C ILE A 36 5.781 -2.494 -5.682 1.00 0.00 C ATOM 373 O ILE A 36 6.779 -3.029 -5.189 1.00 0.00 O ATOM 374 CB ILE A 36 4.543 -0.572 -4.676 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.348 0.947 -4.673 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.914 -1.064 -3.281 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.201 1.412 -3.802 1.00 0.00 C ATOM 0 H ILE A 36 4.386 -0.035 -7.103 1.00 0.00 H new ATOM 0 HA ILE A 36 6.568 -0.505 -5.423 1.00 0.00 H new ATOM 0 HB ILE A 36 3.603 -1.040 -4.968 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.268 1.422 -4.331 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.176 1.284 -5.695 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.139 -0.769 -2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 36 5.003 -2.150 -3.290 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.866 -0.625 -2.981 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.125 2.498 -3.850 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.271 0.967 -4.156 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.380 1.106 -2.771 1.00 0.00 H new ATOM 389 N GLN A 37 4.789 -3.179 -6.242 1.00 0.00 N ATOM 390 CA GLN A 37 4.788 -4.626 -6.315 1.00 0.00 C ATOM 391 C GLN A 37 5.928 -5.138 -7.194 1.00 0.00 C ATOM 392 O GLN A 37 6.418 -6.246 -7.006 1.00 0.00 O ATOM 393 CB GLN A 37 3.436 -5.100 -6.844 1.00 0.00 C ATOM 394 CG GLN A 37 2.300 -4.899 -5.852 1.00 0.00 C ATOM 395 CD GLN A 37 0.962 -5.395 -6.368 1.00 0.00 C ATOM 396 OE1 GLN A 37 0.890 -6.343 -7.145 1.00 0.00 O ATOM 397 NE2 GLN A 37 -0.112 -4.758 -5.928 1.00 0.00 N ATOM 0 H GLN A 37 3.966 -2.742 -6.656 1.00 0.00 H new ATOM 0 HA GLN A 37 4.947 -5.031 -5.316 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.205 -4.564 -7.764 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.504 -6.157 -7.100 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.540 -5.419 -4.924 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.219 -3.839 -5.612 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.012 -3.974 -5.283 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -1.040 -5.051 -6.234 1.00 0.00 H new ATOM 406 N ASN A 38 6.348 -4.322 -8.147 1.00 0.00 N ATOM 407 CA ASN A 38 7.477 -4.666 -9.009 1.00 0.00 C ATOM 408 C ASN A 38 8.801 -4.485 -8.267 1.00 0.00 C ATOM 409 O ASN A 38 9.641 -5.385 -8.249 1.00 0.00 O ATOM 410 CB ASN A 38 7.464 -3.799 -10.272 1.00 0.00 C ATOM 411 CG ASN A 38 8.572 -4.163 -11.244 1.00 0.00 C ATOM 412 OD1 ASN A 38 9.678 -3.628 -11.175 1.00 0.00 O ATOM 413 ND2 ASN A 38 8.274 -5.063 -12.167 1.00 0.00 N ATOM 0 H ASN A 38 5.926 -3.415 -8.347 1.00 0.00 H new ATOM 0 HA ASN A 38 7.380 -5.713 -9.295 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.500 -3.904 -10.770 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.564 -2.751 -9.989 1.00 0.00 H new ATOM 0 HD21 ASN A 38 8.974 -5.337 -12.857 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.345 -5.483 -12.189 1.00 0.00 H new ATOM 420 N ASP A 39 8.968 -3.321 -7.648 1.00 0.00 N ATOM 421 CA ASP A 39 10.179 -2.991 -6.896 1.00 0.00 C ATOM 422 C ASP A 39 10.405 -3.974 -5.762 1.00 0.00 C ATOM 423 O ASP A 39 11.472 -4.576 -5.641 1.00 0.00 O ATOM 424 CB ASP A 39 10.073 -1.577 -6.314 1.00 0.00 C ATOM 425 CG ASP A 39 11.235 -1.220 -5.401 1.00 0.00 C ATOM 426 OD1 ASP A 39 11.148 -1.470 -4.175 1.00 0.00 O ATOM 427 OD2 ASP A 39 12.237 -0.671 -5.902 1.00 0.00 O ATOM 0 H ASP A 39 8.269 -2.578 -7.652 1.00 0.00 H new ATOM 0 HA ASP A 39 11.021 -3.046 -7.586 1.00 0.00 H new ATOM 0 HB2 ASP A 39 10.026 -0.857 -7.131 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.140 -1.489 -5.757 1.00 0.00 H new ATOM 432 N ALA A 40 9.388 -4.143 -4.938 1.00 0.00 N ATOM 433 CA ALA A 40 9.513 -4.959 -3.752 1.00 0.00 C ATOM 434 C ALA A 40 9.237 -6.429 -4.041 1.00 0.00 C ATOM 435 O ALA A 40 9.509 -7.286 -3.214 1.00 0.00 O ATOM 436 CB ALA A 40 8.588 -4.449 -2.658 1.00 0.00 C ATOM 0 H ALA A 40 8.467 -3.725 -5.071 1.00 0.00 H new ATOM 0 HA ALA A 40 10.545 -4.883 -3.409 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.694 -5.074 -1.771 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.850 -3.420 -2.410 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.556 -4.486 -3.007 1.00 0.00 H new ATOM 442 N GLY A 41 8.710 -6.717 -5.224 1.00 0.00 N ATOM 443 CA GLY A 41 8.354 -8.087 -5.560 1.00 0.00 C ATOM 444 C GLY A 41 7.263 -8.614 -4.648 1.00 0.00 C ATOM 445 O GLY A 41 7.271 -9.782 -4.262 1.00 0.00 O ATOM 0 H GLY A 41 8.522 -6.032 -5.956 1.00 0.00 H new ATOM 0 HA2 GLY A 41 8.019 -8.134 -6.596 1.00 0.00 H new ATOM 0 HA3 GLY A 41 9.235 -8.723 -5.481 1.00 0.00 H new ATOM 449 N VAL A 42 6.322 -7.743 -4.314 1.00 0.00 N ATOM 450 CA VAL A 42 5.279 -8.061 -3.352 1.00 0.00 C ATOM 451 C VAL A 42 3.922 -8.110 -4.025 1.00 0.00 C ATOM 452 O VAL A 42 3.792 -7.856 -5.223 1.00 0.00 O ATOM 453 CB VAL A 42 5.200 -7.005 -2.220 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.490 -6.942 -1.426 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.850 -5.632 -2.782 1.00 0.00 C ATOM 0 H VAL A 42 6.260 -6.801 -4.700 1.00 0.00 H new ATOM 0 HA VAL A 42 5.536 -9.033 -2.931 1.00 0.00 H new ATOM 0 HB VAL A 42 4.406 -7.313 -1.540 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.398 -6.191 -0.641 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.688 -7.915 -0.976 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.313 -6.675 -2.089 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.800 -4.908 -1.969 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.615 -5.325 -3.495 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.884 -5.680 -3.285 1.00 0.00 H new ATOM 465 N ARG A 43 2.923 -8.450 -3.242 1.00 0.00 N ATOM 466 CA ARG A 43 1.545 -8.300 -3.653 1.00 0.00 C ATOM 467 C ARG A 43 0.832 -7.412 -2.649 1.00 0.00 C ATOM 468 O ARG A 43 0.849 -7.689 -1.451 1.00 0.00 O ATOM 469 CB ARG A 43 0.830 -9.651 -3.739 1.00 0.00 C ATOM 470 CG ARG A 43 -0.658 -9.526 -4.050 1.00 0.00 C ATOM 471 CD ARG A 43 -0.901 -9.092 -5.489 1.00 0.00 C ATOM 472 NE ARG A 43 -0.661 -10.184 -6.433 1.00 0.00 N ATOM 473 CZ ARG A 43 -0.109 -10.042 -7.638 1.00 0.00 C ATOM 474 NH1 ARG A 43 0.313 -8.856 -8.048 1.00 0.00 N ATOM 475 NH2 ARG A 43 0.030 -11.100 -8.425 1.00 0.00 N ATOM 0 H ARG A 43 3.042 -8.837 -2.306 1.00 0.00 H new ATOM 0 HA ARG A 43 1.527 -7.852 -4.646 1.00 0.00 H new ATOM 0 HB2 ARG A 43 1.306 -10.258 -4.509 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.954 -10.181 -2.794 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.148 -10.483 -3.871 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.112 -8.804 -3.371 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -1.927 -8.739 -5.594 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.249 -8.253 -5.731 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.937 -11.124 -6.148 1.00 0.00 H new ATOM 0 HH11 ARG A 43 0.217 -8.042 -7.440 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.734 -8.756 -8.972 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.285 -12.017 -8.107 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.452 -10.997 -9.348 1.00 0.00 H new ATOM 489 N ILE A 44 0.250 -6.332 -3.133 1.00 0.00 N ATOM 490 CA ILE A 44 -0.573 -5.478 -2.302 1.00 0.00 C ATOM 491 C ILE A 44 -2.036 -5.706 -2.658 1.00 0.00 C ATOM 492 O ILE A 44 -2.489 -5.329 -3.738 1.00 0.00 O ATOM 493 CB ILE A 44 -0.207 -3.989 -2.483 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.228 -3.728 -2.010 1.00 0.00 C ATOM 495 CG2 ILE A 44 -1.187 -3.095 -1.734 1.00 0.00 C ATOM 496 CD1 ILE A 44 1.776 -2.397 -2.464 1.00 0.00 C ATOM 0 H ILE A 44 0.333 -6.025 -4.102 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.397 -5.732 -1.257 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.271 -3.749 -3.544 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.258 -3.772 -0.921 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.875 -4.524 -2.379 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.909 -2.051 -1.876 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -2.194 -3.258 -2.118 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.160 -3.336 -0.671 1.00 0.00 H new ATOM 0 HD11 ILE A 44 2.794 -2.278 -2.094 1.00 0.00 H new ATOM 0 HD12 ILE A 44 1.778 -2.357 -3.553 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.152 -1.594 -2.073 1.00 0.00 H new ATOM 508 N GLN A 45 -2.753 -6.354 -1.758 1.00 0.00 N ATOM 509 CA GLN A 45 -4.146 -6.697 -1.986 1.00 0.00 C ATOM 510 C GLN A 45 -5.035 -5.963 -0.995 1.00 0.00 C ATOM 511 O GLN A 45 -4.949 -6.187 0.207 1.00 0.00 O ATOM 512 CB GLN A 45 -4.327 -8.210 -1.849 1.00 0.00 C ATOM 513 CG GLN A 45 -5.759 -8.683 -2.028 1.00 0.00 C ATOM 514 CD GLN A 45 -5.890 -10.186 -1.897 1.00 0.00 C ATOM 515 OE1 GLN A 45 -6.114 -10.711 -0.806 1.00 0.00 O ATOM 516 NE2 GLN A 45 -5.751 -10.888 -3.006 1.00 0.00 N ATOM 0 H GLN A 45 -2.390 -6.656 -0.854 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.433 -6.394 -2.993 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -3.697 -8.708 -2.585 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -3.974 -8.520 -0.865 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -6.394 -8.199 -1.286 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -6.121 -8.373 -3.008 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -5.566 -10.414 -3.890 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.829 -11.905 -2.979 1.00 0.00 H new ATOM 525 N PHE A 46 -5.873 -5.074 -1.493 1.00 0.00 N ATOM 526 CA PHE A 46 -6.755 -4.309 -0.627 1.00 0.00 C ATOM 527 C PHE A 46 -7.847 -5.194 -0.052 1.00 0.00 C ATOM 528 O PHE A 46 -8.690 -5.730 -0.775 1.00 0.00 O ATOM 529 CB PHE A 46 -7.348 -3.113 -1.372 1.00 0.00 C ATOM 530 CG PHE A 46 -6.368 -1.991 -1.526 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.476 -1.969 -2.583 1.00 0.00 C ATOM 532 CD2 PHE A 46 -6.337 -0.957 -0.607 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.569 -0.940 -2.716 1.00 0.00 C ATOM 534 CE2 PHE A 46 -5.432 0.076 -0.737 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.549 0.087 -1.796 1.00 0.00 C ATOM 0 H PHE A 46 -5.963 -4.863 -2.487 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.165 -3.923 0.204 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -7.686 -3.434 -2.357 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -8.226 -2.753 -0.835 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -5.491 -2.766 -3.311 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -7.029 -0.959 0.222 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.873 -0.938 -3.542 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.415 0.875 -0.010 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.844 0.898 -1.905 1.00 0.00 H new ATOM 545 N LYS A 47 -7.790 -5.363 1.261 1.00 0.00 N ATOM 546 CA LYS A 47 -8.740 -6.194 1.983 1.00 0.00 C ATOM 547 C LYS A 47 -10.124 -5.569 1.974 1.00 0.00 C ATOM 548 O LYS A 47 -11.129 -6.267 1.856 1.00 0.00 O ATOM 549 CB LYS A 47 -8.283 -6.382 3.434 1.00 0.00 C ATOM 550 CG LYS A 47 -7.052 -7.261 3.594 1.00 0.00 C ATOM 551 CD LYS A 47 -6.494 -7.183 5.011 1.00 0.00 C ATOM 552 CE LYS A 47 -7.583 -7.369 6.058 1.00 0.00 C ATOM 553 NZ LYS A 47 -7.052 -7.291 7.445 1.00 0.00 N ATOM 0 H LYS A 47 -7.084 -4.928 1.855 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.785 -7.162 1.483 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.075 -5.403 3.867 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.102 -6.816 4.007 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.307 -8.294 3.358 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.287 -6.951 2.882 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.729 -7.948 5.143 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -6.009 -6.218 5.158 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.349 -6.606 5.921 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -8.065 -8.335 5.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.794 -6.936 8.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.753 -8.237 7.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -6.237 -6.645 7.469 1.00 0.00 H new ATOM 650 N GLU A 55 -10.045 4.900 6.205 1.00 0.00 N ATOM 651 CA GLU A 55 -8.870 4.167 5.768 1.00 0.00 C ATOM 652 C GLU A 55 -9.241 2.768 5.297 1.00 0.00 C ATOM 653 O GLU A 55 -10.139 2.130 5.849 1.00 0.00 O ATOM 654 CB GLU A 55 -7.857 4.061 6.906 1.00 0.00 C ATOM 655 CG GLU A 55 -7.436 5.402 7.476 1.00 0.00 C ATOM 656 CD GLU A 55 -6.517 5.261 8.668 1.00 0.00 C ATOM 657 OE1 GLU A 55 -6.973 4.756 9.718 1.00 0.00 O ATOM 658 OE2 GLU A 55 -5.344 5.672 8.573 1.00 0.00 O ATOM 0 HA GLU A 55 -8.429 4.714 4.935 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -8.284 3.455 7.705 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.973 3.536 6.545 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.934 5.981 6.701 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -8.323 5.963 7.770 1.00 0.00 H new ATOM 665 N LYS A 56 -8.548 2.319 4.266 1.00 0.00 N ATOM 666 CA LYS A 56 -8.631 0.946 3.800 1.00 0.00 C ATOM 667 C LYS A 56 -7.488 0.155 4.407 1.00 0.00 C ATOM 668 O LYS A 56 -6.635 0.718 5.086 1.00 0.00 O ATOM 669 CB LYS A 56 -8.528 0.884 2.275 1.00 0.00 C ATOM 670 CG LYS A 56 -9.846 1.058 1.544 1.00 0.00 C ATOM 671 CD LYS A 56 -9.647 0.913 0.045 1.00 0.00 C ATOM 672 CE LYS A 56 -10.964 0.745 -0.693 1.00 0.00 C ATOM 673 NZ LYS A 56 -11.832 1.947 -0.584 1.00 0.00 N ATOM 0 H LYS A 56 -7.908 2.900 3.725 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.591 0.527 4.102 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.837 1.657 1.939 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.095 -0.075 1.992 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.564 0.316 1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -10.266 2.039 1.768 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -9.127 1.791 -0.338 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -9.008 0.052 -0.154 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -10.764 0.538 -1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -11.494 -0.120 -0.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -12.718 1.784 -1.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -12.046 2.131 0.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.340 2.769 -0.989 1.00 0.00 H new ATOM 687 N ILE A 57 -7.460 -1.142 4.158 1.00 0.00 N ATOM 688 CA ILE A 57 -6.366 -1.966 4.637 1.00 0.00 C ATOM 689 C ILE A 57 -5.688 -2.681 3.475 1.00 0.00 C ATOM 690 O ILE A 57 -6.296 -3.520 2.802 1.00 0.00 O ATOM 691 CB ILE A 57 -6.829 -3.006 5.680 1.00 0.00 C ATOM 692 CG1 ILE A 57 -7.527 -2.324 6.864 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.642 -3.821 6.170 1.00 0.00 C ATOM 694 CD1 ILE A 57 -6.624 -1.405 7.663 1.00 0.00 C ATOM 0 H ILE A 57 -8.175 -1.643 3.632 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.657 -1.296 5.123 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.546 -3.673 5.201 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -8.375 -1.750 6.491 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.928 -3.090 7.527 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.981 -4.551 6.905 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -5.184 -4.340 5.328 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.909 -3.157 6.629 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -7.190 -0.961 8.482 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -5.789 -1.977 8.067 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -6.243 -0.615 7.015 1.00 0.00 H new ATOM 706 N ALA A 58 -4.437 -2.325 3.241 1.00 0.00 N ATOM 707 CA ALA A 58 -3.622 -2.953 2.218 1.00 0.00 C ATOM 708 C ALA A 58 -3.046 -4.259 2.753 1.00 0.00 C ATOM 709 O ALA A 58 -2.673 -4.334 3.911 1.00 0.00 O ATOM 710 CB ALA A 58 -2.496 -2.011 1.811 1.00 0.00 C ATOM 0 H ALA A 58 -3.957 -1.589 3.758 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.237 -3.168 1.344 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.885 -2.485 1.043 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.919 -1.086 1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.877 -1.787 2.680 1.00 0.00 H new ATOM 716 N HIS A 59 -2.991 -5.295 1.939 1.00 0.00 N ATOM 717 CA HIS A 59 -2.395 -6.546 2.385 1.00 0.00 C ATOM 718 C HIS A 59 -1.135 -6.818 1.587 1.00 0.00 C ATOM 719 O HIS A 59 -1.201 -7.223 0.428 1.00 0.00 O ATOM 720 CB HIS A 59 -3.386 -7.710 2.248 1.00 0.00 C ATOM 721 CG HIS A 59 -2.963 -8.973 2.945 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.730 -10.119 2.944 1.00 0.00 N ATOM 723 CD2 HIS A 59 -1.860 -9.268 3.676 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.118 -11.059 3.638 1.00 0.00 C ATOM 725 NE2 HIS A 59 -1.983 -10.571 4.091 1.00 0.00 N ATOM 0 H HIS A 59 -3.344 -5.301 0.982 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.139 -6.456 3.441 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.352 -7.397 2.644 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.531 -7.925 1.189 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -1.038 -8.602 3.892 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.486 -12.060 3.806 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -1.304 -11.079 4.659 1.00 0.00 H new ATOM 734 N ILE A 60 0.001 -6.581 2.218 1.00 0.00 N ATOM 735 CA ILE A 60 1.295 -6.807 1.598 1.00 0.00 C ATOM 736 C ILE A 60 1.717 -8.241 1.861 1.00 0.00 C ATOM 737 O ILE A 60 1.535 -8.742 2.968 1.00 0.00 O ATOM 738 CB ILE A 60 2.362 -5.849 2.167 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.862 -4.401 2.115 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.666 -5.997 1.397 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.783 -3.415 2.797 1.00 0.00 C ATOM 0 H ILE A 60 0.053 -6.227 3.173 1.00 0.00 H new ATOM 0 HA ILE A 60 1.208 -6.621 0.528 1.00 0.00 H new ATOM 0 HB ILE A 60 2.546 -6.109 3.209 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.736 -4.107 1.073 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.878 -4.349 2.582 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.411 -5.316 1.808 1.00 0.00 H new ATOM 0 HG22 ILE A 60 4.025 -7.022 1.484 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.497 -5.759 0.347 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.364 -2.412 2.719 1.00 0.00 H new ATOM 0 HD12 ILE A 60 2.889 -3.684 3.848 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.761 -3.438 2.316 1.00 0.00 H new ATOM 753 N MET A 61 2.262 -8.911 0.856 1.00 0.00 N ATOM 754 CA MET A 61 2.556 -10.330 0.981 1.00 0.00 C ATOM 755 C MET A 61 3.838 -10.699 0.264 1.00 0.00 C ATOM 756 O MET A 61 4.409 -9.888 -0.468 1.00 0.00 O ATOM 757 CB MET A 61 1.397 -11.178 0.456 1.00 0.00 C ATOM 758 CG MET A 61 0.160 -11.113 1.335 1.00 0.00 C ATOM 759 SD MET A 61 -1.147 -12.227 0.790 1.00 0.00 S ATOM 760 CE MET A 61 -1.471 -11.564 -0.838 1.00 0.00 C ATOM 0 H MET A 61 2.507 -8.500 -0.045 1.00 0.00 H new ATOM 0 HA MET A 61 2.690 -10.539 2.042 1.00 0.00 H new ATOM 0 HB2 MET A 61 1.138 -10.845 -0.549 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.722 -12.215 0.374 1.00 0.00 H new ATOM 0 HG2 MET A 61 0.436 -11.359 2.360 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.220 -10.092 1.343 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.451 -11.898 -1.179 1.00 0.00 H new ATOM 0 HE2 MET A 61 -1.453 -10.475 -0.797 1.00 0.00 H new ATOM 0 HE3 MET A 61 -0.707 -11.914 -1.532 1.00 0.00 H new ATOM 770 N GLY A 62 4.269 -11.932 0.475 1.00 0.00 N ATOM 771 CA GLY A 62 5.530 -12.390 -0.050 1.00 0.00 C ATOM 772 C GLY A 62 6.486 -12.733 1.070 1.00 0.00 C ATOM 773 O GLY A 62 6.124 -13.469 1.988 1.00 0.00 O ATOM 0 H GLY A 62 3.755 -12.632 1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.370 -13.266 -0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.967 -11.618 -0.683 1.00 0.00 H new ATOM 777 N PRO A 63 7.707 -12.199 1.037 1.00 0.00 N ATOM 778 CA PRO A 63 8.690 -12.405 2.099 1.00 0.00 C ATOM 779 C PRO A 63 8.362 -11.556 3.329 1.00 0.00 C ATOM 780 O PRO A 63 7.924 -10.410 3.208 1.00 0.00 O ATOM 781 CB PRO A 63 10.013 -11.947 1.463 1.00 0.00 C ATOM 782 CG PRO A 63 9.700 -11.647 0.028 1.00 0.00 C ATOM 783 CD PRO A 63 8.235 -11.344 -0.025 1.00 0.00 C ATOM 0 HA PRO A 63 8.718 -13.437 2.448 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.405 -11.065 1.970 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.773 -12.724 1.542 1.00 0.00 H new ATOM 0 HG2 PRO A 63 10.286 -10.800 -0.329 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.945 -12.496 -0.610 1.00 0.00 H new ATOM 0 HD2 PRO A 63 8.030 -10.290 0.161 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.803 -11.587 -0.996 1.00 0.00 H new ATOM 791 N PRO A 64 8.573 -12.121 4.535 1.00 0.00 N ATOM 792 CA PRO A 64 8.220 -11.473 5.812 1.00 0.00 C ATOM 793 C PRO A 64 8.985 -10.171 6.061 1.00 0.00 C ATOM 794 O PRO A 64 8.446 -9.231 6.640 1.00 0.00 O ATOM 795 CB PRO A 64 8.596 -12.520 6.870 1.00 0.00 C ATOM 796 CG PRO A 64 8.692 -13.810 6.129 1.00 0.00 C ATOM 797 CD PRO A 64 9.162 -13.453 4.751 1.00 0.00 C ATOM 0 HA PRO A 64 7.169 -11.184 5.827 1.00 0.00 H new ATOM 0 HB2 PRO A 64 9.542 -12.271 7.351 1.00 0.00 H new ATOM 0 HB3 PRO A 64 7.843 -12.573 7.656 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.390 -14.490 6.617 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.726 -14.315 6.095 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.250 -13.428 4.689 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.817 -14.172 4.008 1.00 0.00 H new ATOM 805 N ASP A 65 10.243 -10.122 5.638 1.00 0.00 N ATOM 806 CA ASP A 65 11.040 -8.902 5.762 1.00 0.00 C ATOM 807 C ASP A 65 10.690 -7.943 4.633 1.00 0.00 C ATOM 808 O ASP A 65 10.730 -6.722 4.789 1.00 0.00 O ATOM 809 CB ASP A 65 12.536 -9.225 5.722 1.00 0.00 C ATOM 810 CG ASP A 65 13.011 -9.629 4.339 1.00 0.00 C ATOM 811 OD1 ASP A 65 12.650 -10.732 3.879 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.744 -8.845 3.702 1.00 0.00 O ATOM 0 H ASP A 65 10.733 -10.907 5.208 1.00 0.00 H new ATOM 0 HA ASP A 65 10.813 -8.435 6.720 1.00 0.00 H new ATOM 0 HB2 ASP A 65 13.101 -8.354 6.056 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.748 -10.031 6.424 1.00 0.00 H new ATOM 817 N ARG A 66 10.322 -8.517 3.496 1.00 0.00 N ATOM 818 CA ARG A 66 9.941 -7.748 2.321 1.00 0.00 C ATOM 819 C ARG A 66 8.658 -6.976 2.578 1.00 0.00 C ATOM 820 O ARG A 66 8.414 -5.934 1.965 1.00 0.00 O ATOM 821 CB ARG A 66 9.749 -8.690 1.150 1.00 0.00 C ATOM 822 CG ARG A 66 9.488 -8.012 -0.176 1.00 0.00 C ATOM 823 CD ARG A 66 10.644 -7.116 -0.565 1.00 0.00 C ATOM 824 NE ARG A 66 11.912 -7.844 -0.636 1.00 0.00 N ATOM 825 CZ ARG A 66 12.676 -7.915 -1.728 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.243 -7.418 -2.879 1.00 0.00 N ATOM 827 NH2 ARG A 66 13.853 -8.515 -1.673 1.00 0.00 N ATOM 0 H ARG A 66 10.279 -9.527 3.363 1.00 0.00 H new ATOM 0 HA ARG A 66 10.731 -7.033 2.094 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.638 -9.313 1.054 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.915 -9.356 1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.331 -8.765 -0.949 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.573 -7.424 -0.114 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.436 -6.658 -1.532 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.733 -6.306 0.159 1.00 0.00 H new ATOM 0 HE ARG A 66 12.232 -8.328 0.203 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.323 -6.980 -2.932 1.00 0.00 H new ATOM 0 HH12 ARG A 66 12.830 -7.474 -3.712 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.177 -8.923 -0.796 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.437 -8.569 -2.507 1.00 0.00 H new ATOM 841 N CYS A 67 7.842 -7.503 3.478 1.00 0.00 N ATOM 842 CA CYS A 67 6.628 -6.832 3.898 1.00 0.00 C ATOM 843 C CYS A 67 6.945 -5.435 4.414 1.00 0.00 C ATOM 844 O CYS A 67 6.204 -4.502 4.148 1.00 0.00 O ATOM 845 CB CYS A 67 5.917 -7.650 4.977 1.00 0.00 C ATOM 846 SG CYS A 67 5.420 -9.305 4.442 1.00 0.00 S ATOM 0 H CYS A 67 8.003 -8.401 3.933 1.00 0.00 H new ATOM 0 HA CYS A 67 5.965 -6.740 3.037 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.575 -7.742 5.841 1.00 0.00 H new ATOM 0 HB3 CYS A 67 5.032 -7.105 5.307 1.00 0.00 H new ATOM 0 HG CYS A 67 6.468 -9.969 4.055 1.00 0.00 H new ATOM 852 N GLU A 68 8.067 -5.287 5.119 1.00 0.00 N ATOM 853 CA GLU A 68 8.468 -3.984 5.640 1.00 0.00 C ATOM 854 C GLU A 68 9.111 -3.125 4.558 1.00 0.00 C ATOM 855 O GLU A 68 9.008 -1.902 4.597 1.00 0.00 O ATOM 856 CB GLU A 68 9.408 -4.125 6.830 1.00 0.00 C ATOM 857 CG GLU A 68 8.722 -4.651 8.079 1.00 0.00 C ATOM 858 CD GLU A 68 9.528 -4.383 9.331 1.00 0.00 C ATOM 859 OE1 GLU A 68 10.502 -5.119 9.594 1.00 0.00 O ATOM 860 OE2 GLU A 68 9.210 -3.405 10.044 1.00 0.00 O ATOM 0 H GLU A 68 8.709 -6.048 5.340 1.00 0.00 H new ATOM 0 HA GLU A 68 7.561 -3.484 5.979 1.00 0.00 H new ATOM 0 HB2 GLU A 68 10.224 -4.796 6.562 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.853 -3.154 7.050 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.740 -4.187 8.175 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.559 -5.724 7.977 1.00 0.00 H new ATOM 867 N HIS A 69 9.781 -3.760 3.599 1.00 0.00 N ATOM 868 CA HIS A 69 10.290 -3.047 2.426 1.00 0.00 C ATOM 869 C HIS A 69 9.120 -2.364 1.723 1.00 0.00 C ATOM 870 O HIS A 69 9.155 -1.168 1.439 1.00 0.00 O ATOM 871 CB HIS A 69 11.000 -4.029 1.469 1.00 0.00 C ATOM 872 CG HIS A 69 11.540 -3.425 0.191 1.00 0.00 C ATOM 873 ND1 HIS A 69 12.783 -3.733 -0.323 1.00 0.00 N ATOM 874 CD2 HIS A 69 10.972 -2.586 -0.712 1.00 0.00 C ATOM 875 CE1 HIS A 69 12.950 -3.115 -1.476 1.00 0.00 C ATOM 876 NE2 HIS A 69 11.866 -2.414 -1.737 1.00 0.00 N ATOM 0 H HIS A 69 9.984 -4.760 3.609 1.00 0.00 H new ATOM 0 HA HIS A 69 11.017 -2.296 2.736 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.826 -4.497 2.005 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.300 -4.822 1.207 1.00 0.00 H new ATOM 0 HD2 HIS A 69 9.993 -2.136 -0.637 1.00 0.00 H new ATOM 0 HE1 HIS A 69 13.829 -3.174 -2.101 1.00 0.00 H new ATOM 0 HE2 HIS A 69 11.716 -1.838 -2.565 1.00 0.00 H new ATOM 885 N ALA A 70 8.079 -3.137 1.468 1.00 0.00 N ATOM 886 CA ALA A 70 6.896 -2.637 0.790 1.00 0.00 C ATOM 887 C ALA A 70 6.073 -1.733 1.708 1.00 0.00 C ATOM 888 O ALA A 70 5.446 -0.774 1.254 1.00 0.00 O ATOM 889 CB ALA A 70 6.068 -3.804 0.282 1.00 0.00 C ATOM 0 H ALA A 70 8.030 -4.123 1.723 1.00 0.00 H new ATOM 0 HA ALA A 70 7.208 -2.031 -0.061 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.181 -3.427 -0.226 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.662 -4.395 -0.415 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.766 -4.429 1.122 1.00 0.00 H new ATOM 895 N ALA A 71 6.092 -2.044 3.001 1.00 0.00 N ATOM 896 CA ALA A 71 5.418 -1.235 4.004 1.00 0.00 C ATOM 897 C ALA A 71 6.010 0.156 4.028 1.00 0.00 C ATOM 898 O ALA A 71 5.294 1.144 4.134 1.00 0.00 O ATOM 899 CB ALA A 71 5.538 -1.868 5.384 1.00 0.00 C ATOM 0 H ALA A 71 6.573 -2.860 3.379 1.00 0.00 H new ATOM 0 HA ALA A 71 4.362 -1.176 3.741 1.00 0.00 H new ATOM 0 HB1 ALA A 71 5.026 -1.244 6.116 1.00 0.00 H new ATOM 0 HB2 ALA A 71 5.084 -2.859 5.371 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.590 -1.955 5.654 1.00 0.00 H new ATOM 905 N ARG A 72 7.331 0.218 3.919 1.00 0.00 N ATOM 906 CA ARG A 72 8.038 1.482 3.921 1.00 0.00 C ATOM 907 C ARG A 72 7.637 2.317 2.714 1.00 0.00 C ATOM 908 O ARG A 72 7.397 3.519 2.831 1.00 0.00 O ATOM 909 CB ARG A 72 9.553 1.259 3.919 1.00 0.00 C ATOM 910 CG ARG A 72 10.343 2.550 4.050 1.00 0.00 C ATOM 911 CD ARG A 72 10.048 3.244 5.369 1.00 0.00 C ATOM 912 NE ARG A 72 10.363 4.669 5.325 1.00 0.00 N ATOM 913 CZ ARG A 72 9.747 5.583 6.071 1.00 0.00 C ATOM 914 NH1 ARG A 72 8.813 5.220 6.939 1.00 0.00 N ATOM 915 NH2 ARG A 72 10.062 6.863 5.945 1.00 0.00 N ATOM 0 H ARG A 72 7.933 -0.600 3.828 1.00 0.00 H new ATOM 0 HA ARG A 72 7.767 2.018 4.830 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.818 0.593 4.740 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.840 0.756 2.995 1.00 0.00 H new ATOM 0 HG2 ARG A 72 11.409 2.335 3.980 1.00 0.00 H new ATOM 0 HG3 ARG A 72 10.096 3.216 3.223 1.00 0.00 H new ATOM 0 HD2 ARG A 72 8.995 3.114 5.618 1.00 0.00 H new ATOM 0 HD3 ARG A 72 10.625 2.771 6.164 1.00 0.00 H new ATOM 0 HE ARG A 72 11.095 4.981 4.687 1.00 0.00 H new ATOM 0 HH11 ARG A 72 8.563 4.236 7.038 1.00 0.00 H new ATOM 0 HH12 ARG A 72 8.344 5.925 7.508 1.00 0.00 H new ATOM 0 HH21 ARG A 72 10.777 7.149 5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 72 9.590 7.563 6.517 1.00 0.00 H new ATOM 929 N ILE A 73 7.566 1.662 1.562 1.00 0.00 N ATOM 930 CA ILE A 73 7.168 2.313 0.317 1.00 0.00 C ATOM 931 C ILE A 73 5.820 3.014 0.478 1.00 0.00 C ATOM 932 O ILE A 73 5.675 4.194 0.161 1.00 0.00 O ATOM 933 CB ILE A 73 7.066 1.284 -0.832 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.398 0.557 -1.024 1.00 0.00 C ATOM 935 CG2 ILE A 73 6.637 1.956 -2.128 1.00 0.00 C ATOM 936 CD1 ILE A 73 8.346 -0.537 -2.070 1.00 0.00 C ATOM 0 H ILE A 73 7.781 0.670 1.463 1.00 0.00 H new ATOM 0 HA ILE A 73 7.932 3.051 0.074 1.00 0.00 H new ATOM 0 HB ILE A 73 6.306 0.551 -0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.161 1.282 -1.307 1.00 0.00 H new ATOM 0 HG13 ILE A 73 8.707 0.124 -0.072 1.00 0.00 H new ATOM 0 HG21 ILE A 73 6.573 1.210 -2.921 1.00 0.00 H new ATOM 0 HG22 ILE A 73 5.662 2.424 -1.990 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.368 2.716 -2.403 1.00 0.00 H new ATOM 0 HD11 ILE A 73 9.325 -1.009 -2.152 1.00 0.00 H new ATOM 0 HD12 ILE A 73 7.607 -1.284 -1.779 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.068 -0.107 -3.032 1.00 0.00 H new ATOM 948 N ILE A 74 4.847 2.279 0.997 1.00 0.00 N ATOM 949 CA ILE A 74 3.496 2.798 1.181 1.00 0.00 C ATOM 950 C ILE A 74 3.449 3.828 2.315 1.00 0.00 C ATOM 951 O ILE A 74 2.822 4.878 2.186 1.00 0.00 O ATOM 952 CB ILE A 74 2.506 1.648 1.478 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.523 0.634 0.335 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.097 2.187 1.684 1.00 0.00 C ATOM 955 CD1 ILE A 74 1.847 -0.674 0.681 1.00 0.00 C ATOM 0 H ILE A 74 4.968 1.313 1.301 1.00 0.00 H new ATOM 0 HA ILE A 74 3.202 3.290 0.254 1.00 0.00 H new ATOM 0 HB ILE A 74 2.819 1.152 2.397 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.031 1.070 -0.534 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.556 0.436 0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.418 1.360 1.892 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.092 2.880 2.525 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.771 2.707 0.783 1.00 0.00 H new ATOM 0 HD11 ILE A 74 1.896 -1.347 -0.175 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.353 -1.131 1.531 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.804 -0.488 0.937 1.00 0.00 H new ATOM 967 N ASN A 75 4.137 3.527 3.409 1.00 0.00 N ATOM 968 CA ASN A 75 4.149 4.394 4.592 1.00 0.00 C ATOM 969 C ASN A 75 4.739 5.761 4.262 1.00 0.00 C ATOM 970 O ASN A 75 4.144 6.794 4.565 1.00 0.00 O ATOM 971 CB ASN A 75 4.959 3.731 5.711 1.00 0.00 C ATOM 972 CG ASN A 75 4.802 4.399 7.072 1.00 0.00 C ATOM 973 OD1 ASN A 75 4.605 5.610 7.177 1.00 0.00 O ATOM 974 ND2 ASN A 75 4.883 3.607 8.131 1.00 0.00 N ATOM 0 H ASN A 75 4.700 2.682 3.507 1.00 0.00 H new ATOM 0 HA ASN A 75 3.121 4.538 4.924 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.657 2.687 5.794 1.00 0.00 H new ATOM 0 HB3 ASN A 75 6.013 3.737 5.435 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.781 3.997 9.068 1.00 0.00 H new ATOM 0 HD22 ASN A 75 5.047 2.608 8.009 1.00 0.00 H new ATOM 981 N ASP A 76 5.906 5.762 3.632 1.00 0.00 N ATOM 982 CA ASP A 76 6.580 7.008 3.287 1.00 0.00 C ATOM 983 C ASP A 76 5.807 7.747 2.199 1.00 0.00 C ATOM 984 O ASP A 76 5.833 8.976 2.125 1.00 0.00 O ATOM 985 CB ASP A 76 8.012 6.734 2.836 1.00 0.00 C ATOM 986 CG ASP A 76 8.817 8.008 2.665 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.008 8.742 3.660 1.00 0.00 O ATOM 988 OD2 ASP A 76 9.293 8.269 1.541 1.00 0.00 O ATOM 0 H ASP A 76 6.405 4.918 3.350 1.00 0.00 H new ATOM 0 HA ASP A 76 6.615 7.640 4.174 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.504 6.092 3.567 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.995 6.189 1.892 1.00 0.00 H new ATOM 993 N LEU A 77 5.101 6.987 1.367 1.00 0.00 N ATOM 994 CA LEU A 77 4.208 7.565 0.370 1.00 0.00 C ATOM 995 C LEU A 77 3.107 8.346 1.083 1.00 0.00 C ATOM 996 O LEU A 77 2.828 9.502 0.752 1.00 0.00 O ATOM 997 CB LEU A 77 3.613 6.450 -0.511 1.00 0.00 C ATOM 998 CG LEU A 77 2.858 6.896 -1.775 1.00 0.00 C ATOM 999 CD1 LEU A 77 2.725 5.729 -2.739 1.00 0.00 C ATOM 1000 CD2 LEU A 77 1.476 7.436 -1.436 1.00 0.00 C ATOM 0 H LEU A 77 5.131 5.967 1.364 1.00 0.00 H new ATOM 0 HA LEU A 77 4.761 8.245 -0.277 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.424 5.788 -0.815 1.00 0.00 H new ATOM 0 HB3 LEU A 77 2.932 5.860 0.102 1.00 0.00 H new ATOM 0 HG LEU A 77 3.432 7.696 -2.242 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.189 6.053 -3.631 1.00 0.00 H new ATOM 0 HD12 LEU A 77 3.717 5.374 -3.020 1.00 0.00 H new ATOM 0 HD13 LEU A 77 2.173 4.921 -2.258 1.00 0.00 H new ATOM 0 HD21 LEU A 77 0.970 7.742 -2.352 1.00 0.00 H new ATOM 0 HD22 LEU A 77 0.893 6.659 -0.942 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.574 8.294 -0.771 1.00 0.00 H new ATOM 1012 N LEU A 78 2.507 7.708 2.084 1.00 0.00 N ATOM 1013 CA LEU A 78 1.466 8.330 2.896 1.00 0.00 C ATOM 1014 C LEU A 78 2.036 9.485 3.708 1.00 0.00 C ATOM 1015 O LEU A 78 1.327 10.432 4.044 1.00 0.00 O ATOM 1016 CB LEU A 78 0.836 7.295 3.835 1.00 0.00 C ATOM 1017 CG LEU A 78 0.184 6.094 3.145 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.442 5.164 4.170 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.858 6.553 2.138 1.00 0.00 C ATOM 0 H LEU A 78 2.728 6.749 2.354 1.00 0.00 H new ATOM 0 HA LEU A 78 0.698 8.719 2.227 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.606 6.929 4.514 1.00 0.00 H new ATOM 0 HB3 LEU A 78 0.084 7.794 4.446 1.00 0.00 H new ATOM 0 HG LEU A 78 0.960 5.546 2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.900 4.317 3.660 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.328 4.804 4.853 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.203 5.703 4.734 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.309 5.684 1.659 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.631 7.127 2.650 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.383 7.178 1.382 1.00 0.00 H new