USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 483 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 45 GLN : amide:sc= -1.16 K(o=-4.7,f=-3.4) USER MOD Set 1.2: A 61 MET CE :methyl 137:sc= -3.55! (180deg=-2.49) 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= -0.463 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 MET CE :methyl 172:sc= 0 (180deg=-0.118) USER MOD Single : A 34 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0889) USER MOD Single : A 35 LYS NZ :NH3+ -139:sc= -0.468 (180deg=-3.13!) USER MOD Single : A 37 GLN : amide:sc= 0.426 K(o=0.43,f=-11!) USER MOD Single : A 38 ASN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 47 LYS NZ :NH3+ -153:sc= 1.17 (180deg=0.112) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 HIS : no HD1:sc= -1.87 K(o=-1.9,f=-1.3) USER MOD Single : A 67 CYS SG : rot 56:sc= 1.1 USER MOD Single : A 69 HIS : no HD1:sc= -0.364 K(o=-0.36,f=-5.3!) USER MOD Single : A 75 ASN : amide:sc= -0.158 K(o=-0.16,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 13 1.289 -8.631 6.269 1.00 0.00 N ATOM 9 CA ILE A 13 1.087 -7.444 7.087 1.00 0.00 C ATOM 10 C ILE A 13 -0.122 -6.650 6.609 1.00 0.00 C ATOM 11 O ILE A 13 -0.456 -6.649 5.418 1.00 0.00 O ATOM 12 CB ILE A 13 2.321 -6.517 7.107 1.00 0.00 C ATOM 13 CG1 ILE A 13 2.709 -6.096 5.695 1.00 0.00 C ATOM 14 CG2 ILE A 13 3.496 -7.187 7.798 1.00 0.00 C ATOM 15 CD1 ILE A 13 3.915 -5.185 5.661 1.00 0.00 C ATOM 0 HA ILE A 13 0.917 -7.804 8.102 1.00 0.00 H new ATOM 0 HB ILE A 13 2.054 -5.624 7.672 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.916 -6.986 5.100 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.865 -5.589 5.228 1.00 0.00 H new ATOM 0 HG21 ILE A 13 4.352 -6.512 7.798 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.224 -7.428 8.826 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.756 -8.103 7.267 1.00 0.00 H new ATOM 0 HD11 ILE A 13 4.142 -4.920 4.628 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.703 -4.280 6.230 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.771 -5.698 6.100 1.00 0.00 H new ATOM 27 N ASP A 14 -0.772 -5.984 7.552 1.00 0.00 N ATOM 28 CA ASP A 14 -1.931 -5.156 7.262 1.00 0.00 C ATOM 29 C ASP A 14 -1.560 -3.694 7.435 1.00 0.00 C ATOM 30 O ASP A 14 -1.198 -3.263 8.533 1.00 0.00 O ATOM 31 CB ASP A 14 -3.099 -5.504 8.188 1.00 0.00 C ATOM 32 CG ASP A 14 -3.586 -6.931 8.022 1.00 0.00 C ATOM 33 OD1 ASP A 14 -4.024 -7.292 6.909 1.00 0.00 O ATOM 34 OD2 ASP A 14 -3.538 -7.696 9.007 1.00 0.00 O ATOM 0 H ASP A 14 -0.511 -6.003 8.538 1.00 0.00 H new ATOM 0 HA ASP A 14 -2.243 -5.342 6.234 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.793 -5.349 9.223 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -3.925 -4.820 7.994 1.00 0.00 H new ATOM 39 N VAL A 15 -1.640 -2.937 6.357 1.00 0.00 N ATOM 40 CA VAL A 15 -1.182 -1.556 6.368 1.00 0.00 C ATOM 41 C VAL A 15 -2.347 -0.593 6.217 1.00 0.00 C ATOM 42 O VAL A 15 -3.115 -0.683 5.263 1.00 0.00 O ATOM 43 CB VAL A 15 -0.181 -1.291 5.231 1.00 0.00 C ATOM 44 CG1 VAL A 15 0.947 -0.396 5.714 1.00 0.00 C ATOM 45 CG2 VAL A 15 0.354 -2.596 4.674 1.00 0.00 C ATOM 0 H VAL A 15 -2.017 -3.252 5.463 1.00 0.00 H new ATOM 0 HA VAL A 15 -0.693 -1.394 7.329 1.00 0.00 H new ATOM 0 HB VAL A 15 -0.700 -0.773 4.425 1.00 0.00 H new ATOM 0 HG11 VAL A 15 1.646 -0.219 4.897 1.00 0.00 H new ATOM 0 HG12 VAL A 15 0.537 0.555 6.053 1.00 0.00 H new ATOM 0 HG13 VAL A 15 1.469 -0.881 6.539 1.00 0.00 H new ATOM 0 HG21 VAL A 15 1.060 -2.386 3.871 1.00 0.00 H new ATOM 0 HG22 VAL A 15 0.859 -3.150 5.466 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -0.472 -3.191 4.285 1.00 0.00 H new ATOM 55 N PRO A 16 -2.492 0.346 7.149 1.00 0.00 N ATOM 56 CA PRO A 16 -3.544 1.341 7.083 1.00 0.00 C ATOM 57 C PRO A 16 -3.213 2.431 6.071 1.00 0.00 C ATOM 58 O PRO A 16 -2.272 3.206 6.249 1.00 0.00 O ATOM 59 CB PRO A 16 -3.629 1.889 8.507 1.00 0.00 C ATOM 60 CG PRO A 16 -2.362 1.500 9.197 1.00 0.00 C ATOM 61 CD PRO A 16 -1.630 0.516 8.322 1.00 0.00 C ATOM 0 HA PRO A 16 -4.494 0.926 6.748 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -3.747 2.973 8.498 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -4.494 1.479 9.028 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.744 2.379 9.380 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -2.579 1.056 10.168 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -0.647 0.893 8.039 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -1.472 -0.431 8.838 1.00 0.00 H new ATOM 69 N VAL A 17 -3.971 2.453 4.988 1.00 0.00 N ATOM 70 CA VAL A 17 -3.754 3.402 3.915 1.00 0.00 C ATOM 71 C VAL A 17 -4.944 4.356 3.794 1.00 0.00 C ATOM 72 O VAL A 17 -6.065 3.939 3.500 1.00 0.00 O ATOM 73 CB VAL A 17 -3.489 2.672 2.570 1.00 0.00 C ATOM 74 CG1 VAL A 17 -4.610 1.704 2.232 1.00 0.00 C ATOM 75 CG2 VAL A 17 -3.284 3.668 1.439 1.00 0.00 C ATOM 0 H VAL A 17 -4.751 1.815 4.830 1.00 0.00 H new ATOM 0 HA VAL A 17 -2.868 3.989 4.154 1.00 0.00 H new ATOM 0 HB VAL A 17 -2.572 2.094 2.689 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.392 1.211 1.285 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.694 0.955 3.020 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -5.550 2.250 2.149 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -3.100 3.130 0.509 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -4.176 4.285 1.331 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -2.428 4.304 1.665 1.00 0.00 H new ATOM 85 N PRO A 18 -4.711 5.651 4.068 1.00 0.00 N ATOM 86 CA PRO A 18 -5.739 6.689 3.967 1.00 0.00 C ATOM 87 C PRO A 18 -6.489 6.613 2.647 1.00 0.00 C ATOM 88 O PRO A 18 -5.887 6.611 1.572 1.00 0.00 O ATOM 89 CB PRO A 18 -4.938 7.983 4.055 1.00 0.00 C ATOM 90 CG PRO A 18 -3.735 7.627 4.852 1.00 0.00 C ATOM 91 CD PRO A 18 -3.417 6.198 4.506 1.00 0.00 C ATOM 0 HA PRO A 18 -6.503 6.595 4.739 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.664 8.347 3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.513 8.773 4.537 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -2.898 8.283 4.610 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -3.927 7.737 5.919 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -2.667 6.134 3.717 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -3.023 5.656 5.365 1.00 0.00 H new ATOM 99 N ARG A 19 -7.809 6.556 2.747 1.00 0.00 N ATOM 100 CA ARG A 19 -8.676 6.315 1.599 1.00 0.00 C ATOM 101 C ARG A 19 -8.517 7.386 0.525 1.00 0.00 C ATOM 102 O ARG A 19 -8.616 7.090 -0.665 1.00 0.00 O ATOM 103 CB ARG A 19 -10.133 6.234 2.056 1.00 0.00 C ATOM 104 CG ARG A 19 -10.385 5.117 3.057 1.00 0.00 C ATOM 105 CD ARG A 19 -11.809 5.141 3.582 1.00 0.00 C ATOM 106 NE ARG A 19 -12.793 4.865 2.538 1.00 0.00 N ATOM 107 CZ ARG A 19 -14.106 5.009 2.704 1.00 0.00 C ATOM 108 NH1 ARG A 19 -14.588 5.432 3.869 1.00 0.00 N ATOM 109 NH2 ARG A 19 -14.937 4.718 1.710 1.00 0.00 N ATOM 0 H ARG A 19 -8.311 6.675 3.627 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.380 5.365 1.154 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.420 7.186 2.503 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -10.772 6.085 1.186 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.188 4.155 2.585 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.689 5.212 3.890 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -11.912 4.404 4.378 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -12.015 6.117 4.022 1.00 0.00 H new ATOM 0 HE ARG A 19 -12.455 4.544 1.631 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -13.951 5.647 4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -15.594 5.542 3.995 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -14.569 4.384 0.819 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -15.943 4.828 1.837 1.00 0.00 H new ATOM 123 N HIS A 20 -8.253 8.621 0.935 1.00 0.00 N ATOM 124 CA HIS A 20 -8.107 9.709 -0.028 1.00 0.00 C ATOM 125 C HIS A 20 -6.691 9.726 -0.610 1.00 0.00 C ATOM 126 O HIS A 20 -6.427 10.384 -1.614 1.00 0.00 O ATOM 127 CB HIS A 20 -8.461 11.068 0.609 1.00 0.00 C ATOM 128 CG HIS A 20 -7.336 11.751 1.342 1.00 0.00 C ATOM 129 ND1 HIS A 20 -7.045 11.519 2.668 1.00 0.00 N ATOM 130 CD2 HIS A 20 -6.442 12.679 0.920 1.00 0.00 C ATOM 131 CE1 HIS A 20 -6.023 12.276 3.031 1.00 0.00 C ATOM 132 NE2 HIS A 20 -5.640 12.987 1.988 1.00 0.00 N ATOM 0 H HIS A 20 -8.137 8.893 1.911 1.00 0.00 H new ATOM 0 HA HIS A 20 -8.809 9.535 -0.844 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -8.819 11.735 -0.175 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -9.288 10.920 1.304 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.374 13.098 -0.073 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -5.578 12.307 4.014 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -4.871 13.657 1.978 1.00 0.00 H new ATOM 141 N SER A 21 -5.784 8.993 0.022 1.00 0.00 N ATOM 142 CA SER A 21 -4.402 8.930 -0.430 1.00 0.00 C ATOM 143 C SER A 21 -4.188 7.717 -1.334 1.00 0.00 C ATOM 144 O SER A 21 -3.175 7.614 -2.028 1.00 0.00 O ATOM 145 CB SER A 21 -3.459 8.881 0.774 1.00 0.00 C ATOM 146 OG SER A 21 -3.730 9.953 1.668 1.00 0.00 O ATOM 0 H SER A 21 -5.982 8.433 0.851 1.00 0.00 H new ATOM 0 HA SER A 21 -4.181 9.826 -1.009 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.574 7.930 1.294 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.425 8.936 0.435 1.00 0.00 H new ATOM 0 HG SER A 21 -3.119 9.904 2.432 1.00 0.00 H new ATOM 152 N VAL A 22 -5.162 6.807 -1.330 1.00 0.00 N ATOM 153 CA VAL A 22 -5.132 5.625 -2.188 1.00 0.00 C ATOM 154 C VAL A 22 -5.020 6.025 -3.657 1.00 0.00 C ATOM 155 O VAL A 22 -4.367 5.343 -4.446 1.00 0.00 O ATOM 156 CB VAL A 22 -6.388 4.750 -1.968 1.00 0.00 C ATOM 157 CG1 VAL A 22 -6.582 3.737 -3.092 1.00 0.00 C ATOM 158 CG2 VAL A 22 -6.287 4.028 -0.639 1.00 0.00 C ATOM 0 H VAL A 22 -5.989 6.868 -0.736 1.00 0.00 H new ATOM 0 HA VAL A 22 -4.253 5.040 -1.919 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.254 5.412 -1.965 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -7.475 3.144 -2.897 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -6.695 4.263 -4.040 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -5.714 3.080 -3.143 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.175 3.414 -0.490 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.401 3.393 -0.637 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.212 4.758 0.167 1.00 0.00 H new ATOM 168 N GLY A 23 -5.628 7.155 -4.003 1.00 0.00 N ATOM 169 CA GLY A 23 -5.585 7.645 -5.370 1.00 0.00 C ATOM 170 C GLY A 23 -4.171 7.854 -5.881 1.00 0.00 C ATOM 171 O GLY A 23 -3.911 7.709 -7.074 1.00 0.00 O ATOM 0 H GLY A 23 -6.153 7.744 -3.357 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.099 6.937 -6.020 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -6.130 8.587 -5.430 1.00 0.00 H new ATOM 175 N VAL A 24 -3.253 8.176 -4.978 1.00 0.00 N ATOM 176 CA VAL A 24 -1.864 8.402 -5.352 1.00 0.00 C ATOM 177 C VAL A 24 -1.079 7.092 -5.311 1.00 0.00 C ATOM 178 O VAL A 24 -0.184 6.867 -6.125 1.00 0.00 O ATOM 179 CB VAL A 24 -1.188 9.432 -4.424 1.00 0.00 C ATOM 180 CG1 VAL A 24 0.213 9.769 -4.917 1.00 0.00 C ATOM 181 CG2 VAL A 24 -2.036 10.691 -4.306 1.00 0.00 C ATOM 0 H VAL A 24 -3.446 8.286 -3.982 1.00 0.00 H new ATOM 0 HA VAL A 24 -1.862 8.798 -6.368 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.100 8.987 -3.433 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.669 10.497 -4.246 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.820 8.864 -4.936 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.154 10.188 -5.922 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.540 11.403 -3.647 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -2.164 11.137 -5.292 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -3.012 10.435 -3.894 1.00 0.00 H new ATOM 191 N VAL A 25 -1.428 6.231 -4.357 1.00 0.00 N ATOM 192 CA VAL A 25 -0.790 4.923 -4.229 1.00 0.00 C ATOM 193 C VAL A 25 -1.124 4.056 -5.435 1.00 0.00 C ATOM 194 O VAL A 25 -0.301 3.274 -5.911 1.00 0.00 O ATOM 195 CB VAL A 25 -1.236 4.196 -2.941 1.00 0.00 C ATOM 196 CG1 VAL A 25 -0.494 2.876 -2.775 1.00 0.00 C ATOM 197 CG2 VAL A 25 -1.024 5.083 -1.725 1.00 0.00 C ATOM 0 H VAL A 25 -2.150 6.416 -3.661 1.00 0.00 H new ATOM 0 HA VAL A 25 0.286 5.088 -4.177 1.00 0.00 H new ATOM 0 HB VAL A 25 -2.300 3.978 -3.028 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.826 2.384 -1.861 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -0.702 2.232 -3.630 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.578 3.066 -2.716 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.344 4.553 -0.828 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.033 5.336 -1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.608 5.997 -1.835 1.00 0.00 H new ATOM 207 N ILE A 26 -2.345 4.203 -5.920 1.00 0.00 N ATOM 208 CA ILE A 26 -2.776 3.510 -7.116 1.00 0.00 C ATOM 209 C ILE A 26 -2.300 4.255 -8.359 1.00 0.00 C ATOM 210 O ILE A 26 -1.534 3.723 -9.161 1.00 0.00 O ATOM 211 CB ILE A 26 -4.315 3.353 -7.152 1.00 0.00 C ATOM 212 CG1 ILE A 26 -4.796 2.500 -5.972 1.00 0.00 C ATOM 213 CG2 ILE A 26 -4.769 2.738 -8.471 1.00 0.00 C ATOM 214 CD1 ILE A 26 -4.170 1.123 -5.923 1.00 0.00 C ATOM 0 H ILE A 26 -3.057 4.800 -5.499 1.00 0.00 H new ATOM 0 HA ILE A 26 -2.333 2.514 -7.102 1.00 0.00 H new ATOM 0 HB ILE A 26 -4.758 4.345 -7.068 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.574 3.024 -5.042 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.879 2.395 -6.028 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -5.854 2.638 -8.471 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -4.463 3.381 -9.296 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.314 1.755 -8.590 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.558 0.578 -5.063 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -4.413 0.580 -6.836 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -3.088 1.218 -5.835 1.00 0.00 H new ATOM 226 N GLY A 27 -2.734 5.498 -8.497 1.00 0.00 N ATOM 227 CA GLY A 27 -2.368 6.285 -9.651 1.00 0.00 C ATOM 228 C GLY A 27 -3.541 6.491 -10.580 1.00 0.00 C ATOM 229 O GLY A 27 -4.539 7.109 -10.205 1.00 0.00 O ATOM 0 H GLY A 27 -3.336 5.976 -7.826 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.987 7.253 -9.326 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.560 5.789 -10.189 1.00 0.00 H new ATOM 233 N ARG A 28 -3.424 5.968 -11.790 1.00 0.00 N ATOM 234 CA ARG A 28 -4.493 6.061 -12.771 1.00 0.00 C ATOM 235 C ARG A 28 -5.041 4.671 -13.077 1.00 0.00 C ATOM 236 O ARG A 28 -6.246 4.445 -13.054 1.00 0.00 O ATOM 237 CB ARG A 28 -3.978 6.725 -14.049 1.00 0.00 C ATOM 238 CG ARG A 28 -3.418 8.122 -13.825 1.00 0.00 C ATOM 239 CD ARG A 28 -4.478 9.069 -13.290 1.00 0.00 C ATOM 240 NE ARG A 28 -3.938 10.394 -12.990 1.00 0.00 N ATOM 241 CZ ARG A 28 -4.694 11.451 -12.699 1.00 0.00 C ATOM 242 NH1 ARG A 28 -6.017 11.350 -12.727 1.00 0.00 N ATOM 243 NH2 ARG A 28 -4.126 12.612 -12.394 1.00 0.00 N ATOM 0 H ARG A 28 -2.595 5.472 -12.117 1.00 0.00 H new ATOM 0 HA ARG A 28 -5.298 6.672 -12.363 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.202 6.097 -14.488 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -4.791 6.780 -14.773 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.585 8.073 -13.123 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.022 8.511 -14.763 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -5.280 9.163 -14.022 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.918 8.646 -12.387 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.925 10.516 -13.004 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.456 10.462 -12.972 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -6.595 12.160 -12.504 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.109 12.695 -12.382 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.706 13.421 -12.171 1.00 0.00 H new ATOM 257 N SER A 29 -4.139 3.742 -13.355 1.00 0.00 N ATOM 258 CA SER A 29 -4.506 2.354 -13.600 1.00 0.00 C ATOM 259 C SER A 29 -3.843 1.438 -12.581 1.00 0.00 C ATOM 260 O SER A 29 -4.030 0.220 -12.604 1.00 0.00 O ATOM 261 CB SER A 29 -4.079 1.943 -15.002 1.00 0.00 C ATOM 262 OG SER A 29 -4.751 2.712 -15.988 1.00 0.00 O ATOM 0 H SER A 29 -3.138 3.926 -13.417 1.00 0.00 H new ATOM 0 HA SER A 29 -5.588 2.263 -13.507 1.00 0.00 H new ATOM 0 HB2 SER A 29 -3.002 2.070 -15.109 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.292 0.885 -15.155 1.00 0.00 H new ATOM 0 HG SER A 29 -4.458 2.429 -16.879 1.00 0.00 H new ATOM 268 N GLY A 30 -3.068 2.037 -11.693 1.00 0.00 N ATOM 269 CA GLY A 30 -2.323 1.265 -10.727 1.00 0.00 C ATOM 270 C GLY A 30 -0.834 1.343 -10.982 1.00 0.00 C ATOM 271 O GLY A 30 -0.085 0.480 -10.541 1.00 0.00 O ATOM 0 H GLY A 30 -2.942 3.047 -11.625 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -2.541 1.630 -9.723 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -2.645 0.224 -10.765 1.00 0.00 H new ATOM 275 N GLU A 31 -0.416 2.393 -11.685 1.00 0.00 N ATOM 276 CA GLU A 31 0.982 2.590 -12.061 1.00 0.00 C ATOM 277 C GLU A 31 1.911 2.464 -10.860 1.00 0.00 C ATOM 278 O GLU A 31 2.890 1.715 -10.893 1.00 0.00 O ATOM 279 CB GLU A 31 1.178 3.974 -12.695 1.00 0.00 C ATOM 280 CG GLU A 31 0.550 4.147 -14.074 1.00 0.00 C ATOM 281 CD GLU A 31 -0.964 4.120 -14.063 1.00 0.00 C ATOM 282 OE1 GLU A 31 -1.569 4.418 -13.009 1.00 0.00 O ATOM 283 OE2 GLU A 31 -1.560 3.797 -15.111 1.00 0.00 O ATOM 0 H GLU A 31 -1.038 3.133 -12.011 1.00 0.00 H new ATOM 0 HA GLU A 31 1.232 1.811 -12.781 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.760 4.726 -12.025 1.00 0.00 H new ATOM 0 HB3 GLU A 31 2.247 4.174 -12.772 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.884 5.093 -14.499 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.914 3.356 -14.730 1.00 0.00 H new ATOM 290 N MET A 32 1.590 3.189 -9.797 1.00 0.00 N ATOM 291 CA MET A 32 2.457 3.253 -8.631 1.00 0.00 C ATOM 292 C MET A 32 2.502 1.913 -7.904 1.00 0.00 C ATOM 293 O MET A 32 3.579 1.413 -7.585 1.00 0.00 O ATOM 294 CB MET A 32 2.000 4.362 -7.681 1.00 0.00 C ATOM 295 CG MET A 32 2.938 4.579 -6.503 1.00 0.00 C ATOM 296 SD MET A 32 4.599 5.075 -7.016 1.00 0.00 S ATOM 297 CE MET A 32 5.421 5.197 -5.429 1.00 0.00 C ATOM 0 H MET A 32 0.736 3.741 -9.719 1.00 0.00 H new ATOM 0 HA MET A 32 3.465 3.483 -8.976 1.00 0.00 H new ATOM 0 HB2 MET A 32 1.910 5.294 -8.240 1.00 0.00 H new ATOM 0 HB3 MET A 32 1.006 4.120 -7.304 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.521 5.344 -5.848 1.00 0.00 H new ATOM 0 HG3 MET A 32 3.001 3.660 -5.920 1.00 0.00 H new ATOM 0 HE1 MET A 32 6.488 5.355 -5.583 1.00 0.00 H new ATOM 0 HE2 MET A 32 5.007 6.035 -4.868 1.00 0.00 H new ATOM 0 HE3 MET A 32 5.268 4.275 -4.868 1.00 0.00 H new ATOM 307 N ILE A 33 1.336 1.314 -7.668 1.00 0.00 N ATOM 308 CA ILE A 33 1.280 0.053 -6.937 1.00 0.00 C ATOM 309 C ILE A 33 1.877 -1.084 -7.770 1.00 0.00 C ATOM 310 O ILE A 33 2.434 -2.030 -7.215 1.00 0.00 O ATOM 311 CB ILE A 33 -0.156 -0.313 -6.475 1.00 0.00 C ATOM 312 CG1 ILE A 33 -0.115 -1.419 -5.420 1.00 0.00 C ATOM 313 CG2 ILE A 33 -1.020 -0.761 -7.638 1.00 0.00 C ATOM 314 CD1 ILE A 33 -1.487 -1.801 -4.914 1.00 0.00 C ATOM 0 H ILE A 33 0.431 1.676 -7.968 1.00 0.00 H new ATOM 0 HA ILE A 33 1.878 0.190 -6.036 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.595 0.587 -6.045 1.00 0.00 H new ATOM 0 HG12 ILE A 33 0.369 -2.300 -5.843 1.00 0.00 H new ATOM 0 HG13 ILE A 33 0.498 -1.091 -4.580 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.018 -1.009 -7.276 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -1.089 0.043 -8.371 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.575 -1.640 -8.105 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -1.393 -2.590 -4.168 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.964 -0.931 -4.463 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.095 -2.158 -5.745 1.00 0.00 H new ATOM 326 N LYS A 34 1.779 -0.985 -9.100 1.00 0.00 N ATOM 327 CA LYS A 34 2.443 -1.946 -9.975 1.00 0.00 C ATOM 328 C LYS A 34 3.952 -1.853 -9.782 1.00 0.00 C ATOM 329 O LYS A 34 4.639 -2.871 -9.700 1.00 0.00 O ATOM 330 CB LYS A 34 2.095 -1.713 -11.455 1.00 0.00 C ATOM 331 CG LYS A 34 0.693 -2.158 -11.859 1.00 0.00 C ATOM 332 CD LYS A 34 0.563 -2.233 -13.374 1.00 0.00 C ATOM 333 CE LYS A 34 -0.779 -2.802 -13.800 1.00 0.00 C ATOM 334 NZ LYS A 34 -0.911 -4.247 -13.465 1.00 0.00 N ATOM 0 H LYS A 34 1.253 -0.258 -9.585 1.00 0.00 H new ATOM 0 HA LYS A 34 2.090 -2.941 -9.705 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.202 -0.651 -11.676 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.821 -2.242 -12.072 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.477 -3.133 -11.423 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.043 -1.460 -11.461 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.686 -1.237 -13.799 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.364 -2.852 -13.777 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.579 -2.244 -13.314 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.904 -2.667 -14.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.763 -4.632 -13.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -0.074 -4.760 -13.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.989 -4.359 -12.434 1.00 0.00 H new ATOM 348 N LYS A 35 4.454 -0.627 -9.689 1.00 0.00 N ATOM 349 CA LYS A 35 5.875 -0.396 -9.475 1.00 0.00 C ATOM 350 C LYS A 35 6.286 -0.914 -8.102 1.00 0.00 C ATOM 351 O LYS A 35 7.310 -1.576 -7.967 1.00 0.00 O ATOM 352 CB LYS A 35 6.203 1.104 -9.618 1.00 0.00 C ATOM 353 CG LYS A 35 7.693 1.439 -9.575 1.00 0.00 C ATOM 354 CD LYS A 35 8.236 1.488 -8.153 1.00 0.00 C ATOM 355 CE LYS A 35 9.750 1.643 -8.124 1.00 0.00 C ATOM 356 NZ LYS A 35 10.440 0.546 -8.853 1.00 0.00 N ATOM 0 H LYS A 35 3.895 0.223 -9.759 1.00 0.00 H new ATOM 0 HA LYS A 35 6.441 -0.939 -10.232 1.00 0.00 H new ATOM 0 HB2 LYS A 35 5.791 1.464 -10.561 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.699 1.650 -8.821 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.247 0.694 -10.147 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.860 2.402 -10.058 1.00 0.00 H new ATOM 0 HD2 LYS A 35 7.776 2.319 -7.618 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.955 0.576 -7.626 1.00 0.00 H new ATOM 0 HE2 LYS A 35 10.024 2.600 -8.567 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.092 1.661 -7.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 11.281 0.249 -8.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 9.793 -0.261 -8.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.729 0.883 -9.794 1.00 0.00 H new ATOM 370 N ILE A 36 5.481 -0.615 -7.086 1.00 0.00 N ATOM 371 CA ILE A 36 5.752 -1.077 -5.729 1.00 0.00 C ATOM 372 C ILE A 36 5.780 -2.605 -5.672 1.00 0.00 C ATOM 373 O ILE A 36 6.728 -3.205 -5.159 1.00 0.00 O ATOM 374 CB ILE A 36 4.699 -0.547 -4.730 1.00 0.00 C ATOM 375 CG1 ILE A 36 4.669 0.983 -4.743 1.00 0.00 C ATOM 376 CG2 ILE A 36 4.993 -1.061 -3.328 1.00 0.00 C ATOM 377 CD1 ILE A 36 3.561 1.577 -3.896 1.00 0.00 C ATOM 0 H ILE A 36 4.634 -0.054 -7.178 1.00 0.00 H new ATOM 0 HA ILE A 36 6.729 -0.686 -5.445 1.00 0.00 H new ATOM 0 HB ILE A 36 3.719 -0.913 -5.035 1.00 0.00 H new ATOM 0 HG12 ILE A 36 5.628 1.360 -4.387 1.00 0.00 H new ATOM 0 HG13 ILE A 36 4.553 1.327 -5.771 1.00 0.00 H new ATOM 0 HG21 ILE A 36 4.243 -0.679 -2.636 1.00 0.00 H new ATOM 0 HG22 ILE A 36 4.966 -2.151 -3.327 1.00 0.00 H new ATOM 0 HG23 ILE A 36 5.981 -0.722 -3.016 1.00 0.00 H new ATOM 0 HD11 ILE A 36 3.602 2.665 -3.954 1.00 0.00 H new ATOM 0 HD12 ILE A 36 2.596 1.230 -4.265 1.00 0.00 H new ATOM 0 HD13 ILE A 36 3.687 1.264 -2.860 1.00 0.00 H new ATOM 389 N GLN A 37 4.740 -3.223 -6.219 1.00 0.00 N ATOM 390 CA GLN A 37 4.627 -4.670 -6.258 1.00 0.00 C ATOM 391 C GLN A 37 5.750 -5.310 -7.068 1.00 0.00 C ATOM 392 O GLN A 37 6.154 -6.436 -6.789 1.00 0.00 O ATOM 393 CB GLN A 37 3.269 -5.062 -6.834 1.00 0.00 C ATOM 394 CG GLN A 37 2.195 -5.251 -5.774 1.00 0.00 C ATOM 395 CD GLN A 37 0.807 -5.445 -6.356 1.00 0.00 C ATOM 396 OE1 GLN A 37 -0.194 -5.157 -5.705 1.00 0.00 O ATOM 397 NE2 GLN A 37 0.731 -5.927 -7.584 1.00 0.00 N ATOM 0 H GLN A 37 3.954 -2.733 -6.647 1.00 0.00 H new ATOM 0 HA GLN A 37 4.715 -5.041 -5.237 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.945 -4.294 -7.536 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.376 -5.987 -7.401 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.448 -6.115 -5.160 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.187 -4.383 -5.115 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.583 -6.155 -8.096 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.180 -6.071 -8.020 1.00 0.00 H new ATOM 406 N ASN A 38 6.251 -4.596 -8.065 1.00 0.00 N ATOM 407 CA ASN A 38 7.332 -5.107 -8.900 1.00 0.00 C ATOM 408 C ASN A 38 8.680 -4.960 -8.199 1.00 0.00 C ATOM 409 O ASN A 38 9.472 -5.900 -8.165 1.00 0.00 O ATOM 410 CB ASN A 38 7.361 -4.382 -10.245 1.00 0.00 C ATOM 411 CG ASN A 38 8.465 -4.889 -11.150 1.00 0.00 C ATOM 412 OD1 ASN A 38 9.583 -4.374 -11.130 1.00 0.00 O ATOM 413 ND2 ASN A 38 8.161 -5.900 -11.947 1.00 0.00 N ATOM 0 H ASN A 38 5.928 -3.662 -8.317 1.00 0.00 H new ATOM 0 HA ASN A 38 7.147 -6.167 -9.075 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.400 -4.508 -10.743 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.495 -3.314 -10.076 1.00 0.00 H new ATOM 0 HD21 ASN A 38 8.866 -6.283 -12.577 1.00 0.00 H new ATOM 0 HD22 ASN A 38 7.222 -6.297 -11.931 1.00 0.00 H new ATOM 420 N ASP A 39 8.918 -3.781 -7.626 1.00 0.00 N ATOM 421 CA ASP A 39 10.167 -3.485 -6.925 1.00 0.00 C ATOM 422 C ASP A 39 10.396 -4.456 -5.780 1.00 0.00 C ATOM 423 O ASP A 39 11.488 -4.997 -5.610 1.00 0.00 O ATOM 424 CB ASP A 39 10.140 -2.054 -6.374 1.00 0.00 C ATOM 425 CG ASP A 39 11.278 -1.769 -5.407 1.00 0.00 C ATOM 426 OD1 ASP A 39 12.384 -1.418 -5.868 1.00 0.00 O ATOM 427 OD2 ASP A 39 11.071 -1.882 -4.179 1.00 0.00 O ATOM 0 H ASP A 39 8.254 -3.007 -7.634 1.00 0.00 H new ATOM 0 HA ASP A 39 10.982 -3.588 -7.642 1.00 0.00 H new ATOM 0 HB2 ASP A 39 10.191 -1.350 -7.204 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.189 -1.883 -5.869 1.00 0.00 H new ATOM 432 N ALA A 40 9.353 -4.674 -5.003 1.00 0.00 N ATOM 433 CA ALA A 40 9.456 -5.512 -3.831 1.00 0.00 C ATOM 434 C ALA A 40 9.163 -6.975 -4.156 1.00 0.00 C ATOM 435 O ALA A 40 9.584 -7.872 -3.433 1.00 0.00 O ATOM 436 CB ALA A 40 8.525 -5.002 -2.741 1.00 0.00 C ATOM 0 H ALA A 40 8.426 -4.281 -5.165 1.00 0.00 H new ATOM 0 HA ALA A 40 10.483 -5.462 -3.470 1.00 0.00 H new ATOM 0 HB1 ALA A 40 8.610 -5.641 -1.862 1.00 0.00 H new ATOM 0 HB2 ALA A 40 8.800 -3.981 -2.476 1.00 0.00 H new ATOM 0 HB3 ALA A 40 7.497 -5.019 -3.103 1.00 0.00 H new ATOM 442 N GLY A 41 8.467 -7.217 -5.259 1.00 0.00 N ATOM 443 CA GLY A 41 8.046 -8.570 -5.574 1.00 0.00 C ATOM 444 C GLY A 41 6.950 -9.025 -4.636 1.00 0.00 C ATOM 445 O GLY A 41 6.906 -10.182 -4.217 1.00 0.00 O ATOM 0 H GLY A 41 8.188 -6.508 -5.937 1.00 0.00 H new ATOM 0 HA2 GLY A 41 7.691 -8.615 -6.604 1.00 0.00 H new ATOM 0 HA3 GLY A 41 8.897 -9.247 -5.501 1.00 0.00 H new ATOM 449 N VAL A 42 6.066 -8.095 -4.306 1.00 0.00 N ATOM 450 CA VAL A 42 5.004 -8.341 -3.343 1.00 0.00 C ATOM 451 C VAL A 42 3.642 -8.311 -4.015 1.00 0.00 C ATOM 452 O VAL A 42 3.532 -8.111 -5.226 1.00 0.00 O ATOM 453 CB VAL A 42 4.989 -7.272 -2.226 1.00 0.00 C ATOM 454 CG1 VAL A 42 6.314 -7.220 -1.493 1.00 0.00 C ATOM 455 CG2 VAL A 42 4.639 -5.900 -2.793 1.00 0.00 C ATOM 0 H VAL A 42 6.065 -7.153 -4.697 1.00 0.00 H new ATOM 0 HA VAL A 42 5.201 -9.324 -2.916 1.00 0.00 H new ATOM 0 HB VAL A 42 4.219 -7.557 -1.509 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.270 -6.458 -0.715 1.00 0.00 H new ATOM 0 HG12 VAL A 42 6.518 -8.190 -1.040 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.109 -6.974 -2.196 1.00 0.00 H new ATOM 0 HG21 VAL A 42 4.635 -5.164 -1.989 1.00 0.00 H new ATOM 0 HG22 VAL A 42 5.379 -5.616 -3.541 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.653 -5.938 -3.255 1.00 0.00 H new ATOM 465 N ARG A 43 2.613 -8.514 -3.216 1.00 0.00 N ATOM 466 CA ARG A 43 1.256 -8.240 -3.631 1.00 0.00 C ATOM 467 C ARG A 43 0.613 -7.333 -2.605 1.00 0.00 C ATOM 468 O ARG A 43 0.757 -7.552 -1.397 1.00 0.00 O ATOM 469 CB ARG A 43 0.441 -9.528 -3.784 1.00 0.00 C ATOM 470 CG ARG A 43 -0.999 -9.294 -4.227 1.00 0.00 C ATOM 471 CD ARG A 43 -1.061 -8.516 -5.538 1.00 0.00 C ATOM 472 NE ARG A 43 -2.372 -8.603 -6.181 1.00 0.00 N ATOM 473 CZ ARG A 43 -3.109 -7.553 -6.561 1.00 0.00 C ATOM 474 NH1 ARG A 43 -2.715 -6.311 -6.300 1.00 0.00 N ATOM 475 NH2 ARG A 43 -4.251 -7.755 -7.207 1.00 0.00 N ATOM 0 H ARG A 43 2.696 -8.872 -2.265 1.00 0.00 H new ATOM 0 HA ARG A 43 1.276 -7.754 -4.607 1.00 0.00 H new ATOM 0 HB2 ARG A 43 0.934 -10.175 -4.509 1.00 0.00 H new ATOM 0 HB3 ARG A 43 0.437 -10.060 -2.833 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.504 -10.252 -4.347 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.535 -8.746 -3.452 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -0.823 -7.470 -5.347 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -0.300 -8.897 -6.219 1.00 0.00 H new ATOM 0 HE ARG A 43 -2.753 -9.534 -6.352 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.839 -6.148 -5.803 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -3.288 -5.521 -6.596 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -4.561 -8.705 -7.410 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -4.819 -6.960 -7.500 1.00 0.00 H new ATOM 489 N ILE A 44 -0.047 -6.300 -3.099 1.00 0.00 N ATOM 490 CA ILE A 44 -0.748 -5.343 -2.267 1.00 0.00 C ATOM 491 C ILE A 44 -2.208 -5.270 -2.703 1.00 0.00 C ATOM 492 O ILE A 44 -2.510 -4.777 -3.787 1.00 0.00 O ATOM 493 CB ILE A 44 -0.096 -3.945 -2.393 1.00 0.00 C ATOM 494 CG1 ILE A 44 1.306 -3.944 -1.776 1.00 0.00 C ATOM 495 CG2 ILE A 44 -0.966 -2.867 -1.757 1.00 0.00 C ATOM 496 CD1 ILE A 44 2.158 -2.782 -2.230 1.00 0.00 C ATOM 0 H ILE A 44 -0.111 -6.102 -4.098 1.00 0.00 H new ATOM 0 HA ILE A 44 -0.691 -5.664 -1.227 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.006 -3.715 -3.455 1.00 0.00 H new ATOM 0 HG12 ILE A 44 1.217 -3.918 -0.690 1.00 0.00 H new ATOM 0 HG13 ILE A 44 1.809 -4.876 -2.033 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -0.479 -1.897 -1.863 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -1.936 -2.842 -2.254 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.106 -3.089 -0.699 1.00 0.00 H new ATOM 0 HD11 ILE A 44 3.138 -2.842 -1.756 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.276 -2.819 -3.313 1.00 0.00 H new ATOM 0 HD13 ILE A 44 1.676 -1.846 -1.949 1.00 0.00 H new ATOM 508 N GLN A 45 -3.105 -5.791 -1.881 1.00 0.00 N ATOM 509 CA GLN A 45 -4.528 -5.722 -2.187 1.00 0.00 C ATOM 510 C GLN A 45 -5.291 -5.119 -1.018 1.00 0.00 C ATOM 511 O GLN A 45 -5.034 -5.449 0.138 1.00 0.00 O ATOM 512 CB GLN A 45 -5.086 -7.101 -2.552 1.00 0.00 C ATOM 513 CG GLN A 45 -4.905 -8.164 -1.483 1.00 0.00 C ATOM 514 CD GLN A 45 -5.584 -9.472 -1.851 1.00 0.00 C ATOM 515 OE1 GLN A 45 -6.602 -9.485 -2.541 1.00 0.00 O ATOM 516 NE2 GLN A 45 -5.014 -10.580 -1.405 1.00 0.00 N ATOM 0 H GLN A 45 -2.878 -6.262 -1.005 1.00 0.00 H new ATOM 0 HA GLN A 45 -4.658 -5.076 -3.055 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.150 -7.001 -2.769 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -4.604 -7.442 -3.469 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -3.841 -8.341 -1.326 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.310 -7.800 -0.539 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -4.170 -10.525 -0.835 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -5.419 -11.488 -1.631 1.00 0.00 H new ATOM 525 N PHE A 46 -6.220 -4.232 -1.327 1.00 0.00 N ATOM 526 CA PHE A 46 -6.923 -3.472 -0.306 1.00 0.00 C ATOM 527 C PHE A 46 -8.116 -4.252 0.232 1.00 0.00 C ATOM 528 O PHE A 46 -9.047 -4.580 -0.506 1.00 0.00 O ATOM 529 CB PHE A 46 -7.369 -2.123 -0.871 1.00 0.00 C ATOM 530 CG PHE A 46 -6.226 -1.278 -1.359 1.00 0.00 C ATOM 531 CD1 PHE A 46 -5.686 -1.482 -2.619 1.00 0.00 C ATOM 532 CD2 PHE A 46 -5.688 -0.287 -0.556 1.00 0.00 C ATOM 533 CE1 PHE A 46 -4.631 -0.714 -3.068 1.00 0.00 C ATOM 534 CE2 PHE A 46 -4.631 0.485 -1.001 1.00 0.00 C ATOM 535 CZ PHE A 46 -4.102 0.270 -2.257 1.00 0.00 C ATOM 0 H PHE A 46 -6.507 -4.019 -2.282 1.00 0.00 H new ATOM 0 HA PHE A 46 -6.240 -3.296 0.525 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -8.064 -2.293 -1.694 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -7.914 -1.576 -0.101 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -6.096 -2.251 -3.257 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -6.098 -0.115 0.428 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -4.220 -0.883 -4.052 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.220 1.256 -0.366 1.00 0.00 H new ATOM 0 HZ PHE A 46 -3.275 0.871 -2.605 1.00 0.00 H new ATOM 545 N LYS A 47 -8.076 -4.542 1.521 1.00 0.00 N ATOM 546 CA LYS A 47 -9.095 -5.352 2.161 1.00 0.00 C ATOM 547 C LYS A 47 -10.218 -4.485 2.717 1.00 0.00 C ATOM 548 O LYS A 47 -9.980 -3.383 3.216 1.00 0.00 O ATOM 549 CB LYS A 47 -8.488 -6.159 3.307 1.00 0.00 C ATOM 550 CG LYS A 47 -7.167 -6.833 2.966 1.00 0.00 C ATOM 551 CD LYS A 47 -6.734 -7.802 4.056 1.00 0.00 C ATOM 552 CE LYS A 47 -6.871 -7.197 5.441 1.00 0.00 C ATOM 553 NZ LYS A 47 -6.460 -8.151 6.505 1.00 0.00 N ATOM 0 H LYS A 47 -7.339 -4.224 2.150 1.00 0.00 H new ATOM 0 HA LYS A 47 -9.502 -6.024 1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.336 -5.498 4.161 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.202 -6.922 3.617 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.264 -7.367 2.021 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.397 -6.075 2.826 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -7.336 -8.709 3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.698 -8.096 3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -6.261 -6.296 5.506 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -7.905 -6.894 5.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.964 -7.926 7.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -6.694 -9.121 6.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -5.435 -8.075 6.663 1.00 0.00 H new ATOM 650 N GLU A 55 -9.206 4.989 6.759 1.00 0.00 N ATOM 651 CA GLU A 55 -8.073 4.225 6.256 1.00 0.00 C ATOM 652 C GLU A 55 -8.485 2.820 5.838 1.00 0.00 C ATOM 653 O GLU A 55 -9.179 2.110 6.567 1.00 0.00 O ATOM 654 CB GLU A 55 -6.960 4.153 7.310 1.00 0.00 C ATOM 655 CG GLU A 55 -6.351 5.507 7.647 1.00 0.00 C ATOM 656 CD GLU A 55 -5.184 5.409 8.609 1.00 0.00 C ATOM 657 OE1 GLU A 55 -5.413 5.432 9.836 1.00 0.00 O ATOM 658 OE2 GLU A 55 -4.031 5.338 8.145 1.00 0.00 O ATOM 0 HA GLU A 55 -7.697 4.743 5.374 1.00 0.00 H new ATOM 0 HB2 GLU A 55 -7.362 3.708 8.220 1.00 0.00 H new ATOM 0 HB3 GLU A 55 -6.173 3.489 6.951 1.00 0.00 H new ATOM 0 HG2 GLU A 55 -6.017 5.988 6.728 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -7.119 6.147 8.081 1.00 0.00 H new ATOM 665 N LYS A 56 -8.060 2.440 4.646 1.00 0.00 N ATOM 666 CA LYS A 56 -8.227 1.084 4.154 1.00 0.00 C ATOM 667 C LYS A 56 -7.055 0.251 4.636 1.00 0.00 C ATOM 668 O LYS A 56 -6.138 0.780 5.259 1.00 0.00 O ATOM 669 CB LYS A 56 -8.260 1.073 2.624 1.00 0.00 C ATOM 670 CG LYS A 56 -9.447 1.801 2.016 1.00 0.00 C ATOM 671 CD LYS A 56 -9.290 1.949 0.508 1.00 0.00 C ATOM 672 CE LYS A 56 -9.440 0.623 -0.219 1.00 0.00 C ATOM 673 NZ LYS A 56 -10.863 0.227 -0.378 1.00 0.00 N ATOM 0 H LYS A 56 -7.589 3.064 3.991 1.00 0.00 H new ATOM 0 HA LYS A 56 -9.166 0.675 4.526 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -7.342 1.525 2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -8.269 0.039 2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -10.364 1.254 2.237 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -9.545 2.786 2.472 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -10.034 2.652 0.134 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -8.311 2.374 0.287 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -8.973 0.694 -1.201 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -8.908 -0.153 0.331 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.916 -0.683 -0.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -11.304 0.133 0.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -11.366 0.954 -0.926 1.00 0.00 H new ATOM 687 N ILE A 57 -7.067 -1.036 4.361 1.00 0.00 N ATOM 688 CA ILE A 57 -5.930 -1.864 4.714 1.00 0.00 C ATOM 689 C ILE A 57 -5.331 -2.504 3.478 1.00 0.00 C ATOM 690 O ILE A 57 -5.934 -3.388 2.867 1.00 0.00 O ATOM 691 CB ILE A 57 -6.293 -2.959 5.735 1.00 0.00 C ATOM 692 CG1 ILE A 57 -6.770 -2.329 7.046 1.00 0.00 C ATOM 693 CG2 ILE A 57 -5.109 -3.878 5.988 1.00 0.00 C ATOM 694 CD1 ILE A 57 -5.741 -1.436 7.710 1.00 0.00 C ATOM 0 H ILE A 57 -7.835 -1.526 3.903 1.00 0.00 H new ATOM 0 HA ILE A 57 -5.197 -1.204 5.179 1.00 0.00 H new ATOM 0 HB ILE A 57 -7.104 -3.557 5.319 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -7.670 -1.746 6.851 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.048 -3.123 7.739 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -5.390 -4.643 6.712 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -4.812 -4.355 5.054 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -4.274 -3.297 6.380 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.154 -1.028 8.632 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -4.848 -2.018 7.939 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.480 -0.619 7.037 1.00 0.00 H new ATOM 706 N ALA A 58 -4.158 -2.029 3.104 1.00 0.00 N ATOM 707 CA ALA A 58 -3.389 -2.654 2.055 1.00 0.00 C ATOM 708 C ALA A 58 -2.797 -3.945 2.600 1.00 0.00 C ATOM 709 O ALA A 58 -2.224 -3.951 3.689 1.00 0.00 O ATOM 710 CB ALA A 58 -2.291 -1.722 1.571 1.00 0.00 C ATOM 0 H ALA A 58 -3.718 -1.207 3.517 1.00 0.00 H new ATOM 0 HA ALA A 58 -4.032 -2.874 1.203 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -1.722 -2.210 0.780 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -2.736 -0.805 1.185 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -1.626 -1.481 2.401 1.00 0.00 H new ATOM 716 N HIS A 59 -2.960 -5.043 1.890 1.00 0.00 N ATOM 717 CA HIS A 59 -2.459 -6.308 2.379 1.00 0.00 C ATOM 718 C HIS A 59 -1.203 -6.685 1.626 1.00 0.00 C ATOM 719 O HIS A 59 -1.273 -7.123 0.478 1.00 0.00 O ATOM 720 CB HIS A 59 -3.518 -7.405 2.233 1.00 0.00 C ATOM 721 CG HIS A 59 -3.311 -8.566 3.157 1.00 0.00 C ATOM 722 ND1 HIS A 59 -3.868 -9.810 2.947 1.00 0.00 N ATOM 723 CD2 HIS A 59 -2.643 -8.649 4.329 1.00 0.00 C ATOM 724 CE1 HIS A 59 -3.553 -10.605 3.954 1.00 0.00 C ATOM 725 NE2 HIS A 59 -2.812 -9.924 4.805 1.00 0.00 N ATOM 0 H HIS A 59 -3.429 -5.084 0.985 1.00 0.00 H new ATOM 0 HA HIS A 59 -2.223 -6.205 3.438 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -4.502 -6.975 2.418 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -3.516 -7.765 1.204 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -2.081 -7.858 4.803 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -3.852 -11.637 4.062 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -2.426 -10.287 5.677 1.00 0.00 H new ATOM 734 N ILE A 60 -0.065 -6.492 2.271 1.00 0.00 N ATOM 735 CA ILE A 60 1.216 -6.829 1.680 1.00 0.00 C ATOM 736 C ILE A 60 1.556 -8.263 2.025 1.00 0.00 C ATOM 737 O ILE A 60 1.379 -8.690 3.170 1.00 0.00 O ATOM 738 CB ILE A 60 2.331 -5.901 2.187 1.00 0.00 C ATOM 739 CG1 ILE A 60 1.900 -4.445 2.040 1.00 0.00 C ATOM 740 CG2 ILE A 60 3.623 -6.160 1.427 1.00 0.00 C ATOM 741 CD1 ILE A 60 2.912 -3.459 2.573 1.00 0.00 C ATOM 0 H ILE A 60 -0.004 -6.101 3.211 1.00 0.00 H new ATOM 0 HA ILE A 60 1.141 -6.705 0.600 1.00 0.00 H new ATOM 0 HB ILE A 60 2.512 -6.106 3.242 1.00 0.00 H new ATOM 0 HG12 ILE A 60 1.718 -4.233 0.986 1.00 0.00 H new ATOM 0 HG13 ILE A 60 0.954 -4.300 2.562 1.00 0.00 H new ATOM 0 HG21 ILE A 60 4.403 -5.495 1.798 1.00 0.00 H new ATOM 0 HG22 ILE A 60 3.930 -7.196 1.573 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.464 -5.975 0.365 1.00 0.00 H new ATOM 0 HD11 ILE A 60 2.539 -2.444 2.435 1.00 0.00 H new ATOM 0 HD12 ILE A 60 3.076 -3.644 3.635 1.00 0.00 H new ATOM 0 HD13 ILE A 60 3.852 -3.576 2.035 1.00 0.00 H new ATOM 753 N MET A 61 2.040 -9.010 1.049 1.00 0.00 N ATOM 754 CA MET A 61 2.178 -10.445 1.223 1.00 0.00 C ATOM 755 C MET A 61 3.402 -10.979 0.508 1.00 0.00 C ATOM 756 O MET A 61 3.767 -10.503 -0.571 1.00 0.00 O ATOM 757 CB MET A 61 0.918 -11.153 0.725 1.00 0.00 C ATOM 758 CG MET A 61 -0.297 -10.917 1.609 1.00 0.00 C ATOM 759 SD MET A 61 -1.844 -11.373 0.803 1.00 0.00 S ATOM 760 CE MET A 61 -1.868 -10.177 -0.528 1.00 0.00 C ATOM 0 H MET A 61 2.340 -8.654 0.141 1.00 0.00 H new ATOM 0 HA MET A 61 2.307 -10.645 2.287 1.00 0.00 H new ATOM 0 HB2 MET A 61 0.694 -10.812 -0.286 1.00 0.00 H new ATOM 0 HB3 MET A 61 1.112 -12.224 0.665 1.00 0.00 H new ATOM 0 HG2 MET A 61 -0.189 -11.491 2.529 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.336 -9.865 1.892 1.00 0.00 H new ATOM 0 HE1 MET A 61 -2.179 -10.666 -1.451 1.00 0.00 H new ATOM 0 HE2 MET A 61 -2.569 -9.378 -0.286 1.00 0.00 H new ATOM 0 HE3 MET A 61 -0.870 -9.758 -0.658 1.00 0.00 H new ATOM 770 N GLY A 62 4.028 -11.967 1.124 1.00 0.00 N ATOM 771 CA GLY A 62 5.222 -12.559 0.578 1.00 0.00 C ATOM 772 C GLY A 62 6.239 -12.838 1.664 1.00 0.00 C ATOM 773 O GLY A 62 5.924 -13.500 2.652 1.00 0.00 O ATOM 0 H GLY A 62 3.721 -12.373 2.008 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.969 -13.487 0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.655 -11.891 -0.167 1.00 0.00 H new ATOM 777 N PRO A 63 7.457 -12.314 1.524 1.00 0.00 N ATOM 778 CA PRO A 63 8.535 -12.508 2.495 1.00 0.00 C ATOM 779 C PRO A 63 8.401 -11.573 3.698 1.00 0.00 C ATOM 780 O PRO A 63 8.064 -10.404 3.529 1.00 0.00 O ATOM 781 CB PRO A 63 9.802 -12.167 1.693 1.00 0.00 C ATOM 782 CG PRO A 63 9.339 -11.896 0.290 1.00 0.00 C ATOM 783 CD PRO A 63 7.902 -11.489 0.406 1.00 0.00 C ATOM 0 HA PRO A 63 8.535 -13.516 2.911 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.308 -11.297 2.112 1.00 0.00 H new ATOM 0 HB3 PRO A 63 10.514 -12.992 1.717 1.00 0.00 H new ATOM 0 HG2 PRO A 63 9.933 -11.107 -0.172 1.00 0.00 H new ATOM 0 HG3 PRO A 63 9.445 -12.783 -0.335 1.00 0.00 H new ATOM 0 HD2 PRO A 63 7.792 -10.424 0.612 1.00 0.00 H new ATOM 0 HD3 PRO A 63 7.342 -11.696 -0.506 1.00 0.00 H new ATOM 791 N PRO A 64 8.645 -12.068 4.921 1.00 0.00 N ATOM 792 CA PRO A 64 8.503 -11.271 6.154 1.00 0.00 C ATOM 793 C PRO A 64 9.222 -9.919 6.091 1.00 0.00 C ATOM 794 O PRO A 64 8.632 -8.878 6.391 1.00 0.00 O ATOM 795 CB PRO A 64 9.141 -12.165 7.215 1.00 0.00 C ATOM 796 CG PRO A 64 8.932 -13.548 6.706 1.00 0.00 C ATOM 797 CD PRO A 64 9.053 -13.456 5.210 1.00 0.00 C ATOM 0 HA PRO A 64 7.462 -11.013 6.347 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.201 -11.942 7.338 1.00 0.00 H new ATOM 0 HB3 PRO A 64 8.671 -12.024 8.188 1.00 0.00 H new ATOM 0 HG2 PRO A 64 9.674 -14.232 7.117 1.00 0.00 H new ATOM 0 HG3 PRO A 64 7.953 -13.928 6.997 1.00 0.00 H new ATOM 0 HD2 PRO A 64 10.072 -13.654 4.876 1.00 0.00 H new ATOM 0 HD3 PRO A 64 8.408 -14.178 4.709 1.00 0.00 H new ATOM 805 N ASP A 65 10.486 -9.932 5.679 1.00 0.00 N ATOM 806 CA ASP A 65 11.261 -8.696 5.553 1.00 0.00 C ATOM 807 C ASP A 65 10.765 -7.870 4.375 1.00 0.00 C ATOM 808 O ASP A 65 10.625 -6.648 4.465 1.00 0.00 O ATOM 809 CB ASP A 65 12.750 -9.003 5.373 1.00 0.00 C ATOM 810 CG ASP A 65 13.540 -7.787 4.920 1.00 0.00 C ATOM 811 OD1 ASP A 65 13.967 -6.985 5.779 1.00 0.00 O ATOM 812 OD2 ASP A 65 13.739 -7.630 3.698 1.00 0.00 O ATOM 0 H ASP A 65 10.996 -10.779 5.427 1.00 0.00 H new ATOM 0 HA ASP A 65 11.127 -8.124 6.471 1.00 0.00 H new ATOM 0 HB2 ASP A 65 13.159 -9.369 6.315 1.00 0.00 H new ATOM 0 HB3 ASP A 65 12.868 -9.803 4.642 1.00 0.00 H new ATOM 817 N ARG A 66 10.478 -8.551 3.277 1.00 0.00 N ATOM 818 CA ARG A 66 10.056 -7.886 2.057 1.00 0.00 C ATOM 819 C ARG A 66 8.708 -7.199 2.235 1.00 0.00 C ATOM 820 O ARG A 66 8.445 -6.170 1.608 1.00 0.00 O ATOM 821 CB ARG A 66 10.000 -8.895 0.922 1.00 0.00 C ATOM 822 CG ARG A 66 9.611 -8.311 -0.417 1.00 0.00 C ATOM 823 CD ARG A 66 10.477 -7.109 -0.757 1.00 0.00 C ATOM 824 NE ARG A 66 11.898 -7.316 -0.434 1.00 0.00 N ATOM 825 CZ ARG A 66 12.901 -7.166 -1.304 1.00 0.00 C ATOM 826 NH1 ARG A 66 12.643 -6.958 -2.590 1.00 0.00 N ATOM 827 NH2 ARG A 66 14.160 -7.271 -0.891 1.00 0.00 N ATOM 0 H ARG A 66 10.530 -9.567 3.207 1.00 0.00 H new ATOM 0 HA ARG A 66 10.784 -7.112 1.815 1.00 0.00 H new ATOM 0 HB2 ARG A 66 10.976 -9.371 0.827 1.00 0.00 H new ATOM 0 HB3 ARG A 66 9.288 -9.678 1.183 1.00 0.00 H new ATOM 0 HG2 ARG A 66 9.714 -9.070 -1.193 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.562 -8.015 -0.398 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.380 -6.887 -1.820 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.110 -6.238 -0.214 1.00 0.00 H new ATOM 0 HE ARG A 66 12.133 -7.593 0.519 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.677 -6.912 -2.916 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.410 -6.844 -3.252 1.00 0.00 H new ATOM 0 HH21 ARG A 66 14.360 -7.466 0.090 1.00 0.00 H new ATOM 0 HH22 ARG A 66 14.926 -7.157 -1.555 1.00 0.00 H new ATOM 841 N CYS A 67 7.862 -7.764 3.085 1.00 0.00 N ATOM 842 CA CYS A 67 6.601 -7.135 3.422 1.00 0.00 C ATOM 843 C CYS A 67 6.862 -5.754 4.008 1.00 0.00 C ATOM 844 O CYS A 67 6.227 -4.785 3.621 1.00 0.00 O ATOM 845 CB CYS A 67 5.805 -7.996 4.407 1.00 0.00 C ATOM 846 SG CYS A 67 5.274 -9.587 3.734 1.00 0.00 S ATOM 0 H CYS A 67 8.029 -8.656 3.551 1.00 0.00 H new ATOM 0 HA CYS A 67 6.006 -7.033 2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.415 -8.174 5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.926 -7.439 4.732 1.00 0.00 H new ATOM 0 HG CYS A 67 6.310 -10.244 3.304 1.00 0.00 H new ATOM 852 N GLU A 68 7.835 -5.670 4.909 1.00 0.00 N ATOM 853 CA GLU A 68 8.193 -4.402 5.533 1.00 0.00 C ATOM 854 C GLU A 68 8.878 -3.463 4.547 1.00 0.00 C ATOM 855 O GLU A 68 8.722 -2.246 4.638 1.00 0.00 O ATOM 856 CB GLU A 68 9.075 -4.642 6.751 1.00 0.00 C ATOM 857 CG GLU A 68 8.291 -5.123 7.957 1.00 0.00 C ATOM 858 CD GLU A 68 7.294 -4.090 8.438 1.00 0.00 C ATOM 859 OE1 GLU A 68 7.708 -2.941 8.714 1.00 0.00 O ATOM 860 OE2 GLU A 68 6.095 -4.418 8.539 1.00 0.00 O ATOM 0 H GLU A 68 8.390 -6.466 5.223 1.00 0.00 H new ATOM 0 HA GLU A 68 7.272 -3.918 5.857 1.00 0.00 H new ATOM 0 HB2 GLU A 68 9.838 -5.379 6.502 1.00 0.00 H new ATOM 0 HB3 GLU A 68 9.595 -3.718 7.006 1.00 0.00 H new ATOM 0 HG2 GLU A 68 7.765 -6.043 7.703 1.00 0.00 H new ATOM 0 HG3 GLU A 68 8.982 -5.363 8.765 1.00 0.00 H new ATOM 867 N HIS A 69 9.636 -4.024 3.609 1.00 0.00 N ATOM 868 CA HIS A 69 10.197 -3.234 2.514 1.00 0.00 C ATOM 869 C HIS A 69 9.064 -2.533 1.769 1.00 0.00 C ATOM 870 O HIS A 69 9.107 -1.324 1.546 1.00 0.00 O ATOM 871 CB HIS A 69 11.004 -4.134 1.554 1.00 0.00 C ATOM 872 CG HIS A 69 11.500 -3.456 0.297 1.00 0.00 C ATOM 873 ND1 HIS A 69 12.830 -3.400 -0.056 1.00 0.00 N ATOM 874 CD2 HIS A 69 10.827 -2.864 -0.720 1.00 0.00 C ATOM 875 CE1 HIS A 69 12.950 -2.808 -1.232 1.00 0.00 C ATOM 876 NE2 HIS A 69 11.748 -2.475 -1.659 1.00 0.00 N ATOM 0 H HIS A 69 9.875 -5.015 3.583 1.00 0.00 H new ATOM 0 HA HIS A 69 10.877 -2.485 2.921 1.00 0.00 H new ATOM 0 HB2 HIS A 69 11.862 -4.535 2.093 1.00 0.00 H new ATOM 0 HB3 HIS A 69 10.382 -4.982 1.268 1.00 0.00 H new ATOM 0 HD2 HIS A 69 9.758 -2.724 -0.780 1.00 0.00 H new ATOM 0 HE1 HIS A 69 13.877 -2.627 -1.755 1.00 0.00 H new ATOM 0 HE2 HIS A 69 11.538 -2.006 -2.540 1.00 0.00 H new ATOM 885 N ALA A 70 8.049 -3.304 1.406 1.00 0.00 N ATOM 886 CA ALA A 70 6.911 -2.781 0.667 1.00 0.00 C ATOM 887 C ALA A 70 6.063 -1.864 1.550 1.00 0.00 C ATOM 888 O ALA A 70 5.514 -0.867 1.085 1.00 0.00 O ATOM 889 CB ALA A 70 6.082 -3.934 0.123 1.00 0.00 C ATOM 0 H ALA A 70 7.992 -4.301 1.614 1.00 0.00 H new ATOM 0 HA ALA A 70 7.275 -2.185 -0.170 1.00 0.00 H new ATOM 0 HB1 ALA A 70 5.230 -3.540 -0.430 1.00 0.00 H new ATOM 0 HB2 ALA A 70 6.696 -4.542 -0.541 1.00 0.00 H new ATOM 0 HB3 ALA A 70 5.725 -4.548 0.950 1.00 0.00 H new ATOM 895 N ALA A 71 5.986 -2.205 2.830 1.00 0.00 N ATOM 896 CA ALA A 71 5.257 -1.415 3.807 1.00 0.00 C ATOM 897 C ALA A 71 5.872 -0.038 3.922 1.00 0.00 C ATOM 898 O ALA A 71 5.170 0.968 4.004 1.00 0.00 O ATOM 899 CB ALA A 71 5.273 -2.099 5.162 1.00 0.00 C ATOM 0 H ALA A 71 6.428 -3.038 3.218 1.00 0.00 H new ATOM 0 HA ALA A 71 4.223 -1.320 3.474 1.00 0.00 H new ATOM 0 HB1 ALA A 71 4.722 -1.493 5.882 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.805 -3.080 5.080 1.00 0.00 H new ATOM 0 HB3 ALA A 71 6.303 -2.215 5.499 1.00 0.00 H new ATOM 905 N ARG A 72 7.197 -0.009 3.918 1.00 0.00 N ATOM 906 CA ARG A 72 7.935 1.228 4.040 1.00 0.00 C ATOM 907 C ARG A 72 7.711 2.095 2.809 1.00 0.00 C ATOM 908 O ARG A 72 7.597 3.314 2.911 1.00 0.00 O ATOM 909 CB ARG A 72 9.423 0.941 4.230 1.00 0.00 C ATOM 910 CG ARG A 72 10.110 1.965 5.111 1.00 0.00 C ATOM 911 CD ARG A 72 11.526 1.552 5.480 1.00 0.00 C ATOM 912 NE ARG A 72 12.005 2.283 6.650 1.00 0.00 N ATOM 913 CZ ARG A 72 13.277 2.612 6.864 1.00 0.00 C ATOM 914 NH1 ARG A 72 14.215 2.288 5.987 1.00 0.00 N ATOM 915 NH2 ARG A 72 13.608 3.269 7.967 1.00 0.00 N ATOM 0 H ARG A 72 7.782 -0.840 3.830 1.00 0.00 H new ATOM 0 HA ARG A 72 7.574 1.768 4.916 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.544 -0.049 4.669 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.912 0.920 3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 72 10.137 2.925 4.595 1.00 0.00 H new ATOM 0 HG3 ARG A 72 9.527 2.108 6.021 1.00 0.00 H new ATOM 0 HD2 ARG A 72 11.554 0.481 5.681 1.00 0.00 H new ATOM 0 HD3 ARG A 72 12.192 1.735 4.637 1.00 0.00 H new ATOM 0 HE ARG A 72 11.318 2.560 7.351 1.00 0.00 H new ATOM 0 HH11 ARG A 72 13.966 1.781 5.138 1.00 0.00 H new ATOM 0 HH12 ARG A 72 15.187 2.545 6.161 1.00 0.00 H new ATOM 0 HH21 ARG A 72 12.890 3.520 8.646 1.00 0.00 H new ATOM 0 HH22 ARG A 72 14.581 3.524 8.136 1.00 0.00 H new ATOM 929 N ILE A 73 7.634 1.446 1.652 1.00 0.00 N ATOM 930 CA ILE A 73 7.346 2.128 0.394 1.00 0.00 C ATOM 931 C ILE A 73 6.018 2.884 0.485 1.00 0.00 C ATOM 932 O ILE A 73 5.940 4.078 0.178 1.00 0.00 O ATOM 933 CB ILE A 73 7.287 1.118 -0.777 1.00 0.00 C ATOM 934 CG1 ILE A 73 8.654 0.466 -1.001 1.00 0.00 C ATOM 935 CG2 ILE A 73 6.814 1.791 -2.053 1.00 0.00 C ATOM 936 CD1 ILE A 73 8.655 -0.574 -2.104 1.00 0.00 C ATOM 0 H ILE A 73 7.768 0.439 1.559 1.00 0.00 H new ATOM 0 HA ILE A 73 8.151 2.839 0.207 1.00 0.00 H new ATOM 0 HB ILE A 73 6.570 0.342 -0.510 1.00 0.00 H new ATOM 0 HG12 ILE A 73 9.382 1.241 -1.242 1.00 0.00 H new ATOM 0 HG13 ILE A 73 8.982 -0.001 -0.072 1.00 0.00 H new ATOM 0 HG21 ILE A 73 6.782 1.059 -2.860 1.00 0.00 H new ATOM 0 HG22 ILE A 73 5.818 2.205 -1.898 1.00 0.00 H new ATOM 0 HG23 ILE A 73 7.503 2.593 -2.318 1.00 0.00 H new ATOM 0 HD11 ILE A 73 9.656 -0.994 -2.207 1.00 0.00 H new ATOM 0 HD12 ILE A 73 7.952 -1.369 -1.855 1.00 0.00 H new ATOM 0 HD13 ILE A 73 8.358 -0.108 -3.044 1.00 0.00 H new ATOM 948 N ILE A 74 4.990 2.174 0.931 1.00 0.00 N ATOM 949 CA ILE A 74 3.651 2.737 1.053 1.00 0.00 C ATOM 950 C ILE A 74 3.596 3.789 2.165 1.00 0.00 C ATOM 951 O ILE A 74 3.047 4.873 1.976 1.00 0.00 O ATOM 952 CB ILE A 74 2.611 1.627 1.336 1.00 0.00 C ATOM 953 CG1 ILE A 74 2.666 0.558 0.247 1.00 0.00 C ATOM 954 CG2 ILE A 74 1.211 2.219 1.422 1.00 0.00 C ATOM 955 CD1 ILE A 74 1.856 -0.675 0.579 1.00 0.00 C ATOM 0 H ILE A 74 5.059 1.197 1.217 1.00 0.00 H new ATOM 0 HA ILE A 74 3.409 3.216 0.104 1.00 0.00 H new ATOM 0 HB ILE A 74 2.852 1.164 2.293 1.00 0.00 H new ATOM 0 HG12 ILE A 74 2.302 0.983 -0.688 1.00 0.00 H new ATOM 0 HG13 ILE A 74 3.704 0.269 0.083 1.00 0.00 H new ATOM 0 HG21 ILE A 74 0.492 1.425 1.621 1.00 0.00 H new ATOM 0 HG22 ILE A 74 1.175 2.952 2.228 1.00 0.00 H new ATOM 0 HG23 ILE A 74 0.963 2.705 0.478 1.00 0.00 H new ATOM 0 HD11 ILE A 74 1.938 -1.394 -0.236 1.00 0.00 H new ATOM 0 HD12 ILE A 74 2.235 -1.123 1.498 1.00 0.00 H new ATOM 0 HD13 ILE A 74 0.811 -0.398 0.715 1.00 0.00 H new ATOM 967 N ASN A 75 4.196 3.467 3.308 1.00 0.00 N ATOM 968 CA ASN A 75 4.179 4.347 4.480 1.00 0.00 C ATOM 969 C ASN A 75 4.848 5.682 4.165 1.00 0.00 C ATOM 970 O ASN A 75 4.283 6.747 4.420 1.00 0.00 O ATOM 971 CB ASN A 75 4.894 3.658 5.652 1.00 0.00 C ATOM 972 CG ASN A 75 4.631 4.313 6.998 1.00 0.00 C ATOM 973 OD1 ASN A 75 4.408 5.519 7.094 1.00 0.00 O ATOM 974 ND2 ASN A 75 4.643 3.509 8.052 1.00 0.00 N ATOM 0 H ASN A 75 4.705 2.595 3.451 1.00 0.00 H new ATOM 0 HA ASN A 75 3.143 4.544 4.755 1.00 0.00 H new ATOM 0 HB2 ASN A 75 4.578 2.616 5.697 1.00 0.00 H new ATOM 0 HB3 ASN A 75 5.967 3.657 5.462 1.00 0.00 H new ATOM 0 HD21 ASN A 75 4.463 3.886 8.983 1.00 0.00 H new ATOM 0 HD22 ASN A 75 4.832 2.514 7.932 1.00 0.00 H new ATOM 981 N ASP A 76 6.047 5.611 3.594 1.00 0.00 N ATOM 982 CA ASP A 76 6.796 6.805 3.206 1.00 0.00 C ATOM 983 C ASP A 76 5.985 7.666 2.245 1.00 0.00 C ATOM 984 O ASP A 76 5.984 8.892 2.339 1.00 0.00 O ATOM 985 CB ASP A 76 8.127 6.404 2.563 1.00 0.00 C ATOM 986 CG ASP A 76 8.841 7.565 1.898 1.00 0.00 C ATOM 987 OD1 ASP A 76 9.542 8.326 2.597 1.00 0.00 O ATOM 988 OD2 ASP A 76 8.724 7.707 0.661 1.00 0.00 O ATOM 0 H ASP A 76 6.524 4.733 3.388 1.00 0.00 H new ATOM 0 HA ASP A 76 6.996 7.392 4.103 1.00 0.00 H new ATOM 0 HB2 ASP A 76 8.777 5.974 3.325 1.00 0.00 H new ATOM 0 HB3 ASP A 76 7.946 5.625 1.823 1.00 0.00 H new ATOM 993 N LEU A 77 5.282 7.013 1.330 1.00 0.00 N ATOM 994 CA LEU A 77 4.451 7.708 0.361 1.00 0.00 C ATOM 995 C LEU A 77 3.272 8.393 1.058 1.00 0.00 C ATOM 996 O LEU A 77 3.035 9.587 0.874 1.00 0.00 O ATOM 997 CB LEU A 77 3.945 6.712 -0.691 1.00 0.00 C ATOM 998 CG LEU A 77 3.167 7.319 -1.857 1.00 0.00 C ATOM 999 CD1 LEU A 77 4.045 8.281 -2.642 1.00 0.00 C ATOM 1000 CD2 LEU A 77 2.636 6.223 -2.764 1.00 0.00 C ATOM 0 H LEU A 77 5.272 5.997 1.240 1.00 0.00 H new ATOM 0 HA LEU A 77 5.047 8.476 -0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 77 4.801 6.170 -1.092 1.00 0.00 H new ATOM 0 HB3 LEU A 77 3.308 5.980 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 77 2.321 7.877 -1.455 1.00 0.00 H new ATOM 0 HD11 LEU A 77 3.473 8.703 -3.469 1.00 0.00 H new ATOM 0 HD12 LEU A 77 4.382 9.084 -1.986 1.00 0.00 H new ATOM 0 HD13 LEU A 77 4.910 7.746 -3.035 1.00 0.00 H new ATOM 0 HD21 LEU A 77 2.084 6.670 -3.590 1.00 0.00 H new ATOM 0 HD22 LEU A 77 3.469 5.641 -3.157 1.00 0.00 H new ATOM 0 HD23 LEU A 77 1.973 5.570 -2.196 1.00 0.00 H new ATOM 1012 N LEU A 78 2.567 7.633 1.888 1.00 0.00 N ATOM 1013 CA LEU A 78 1.364 8.118 2.565 1.00 0.00 C ATOM 1014 C LEU A 78 1.664 9.252 3.533 1.00 0.00 C ATOM 1015 O LEU A 78 0.805 10.097 3.783 1.00 0.00 O ATOM 1016 CB LEU A 78 0.683 6.979 3.321 1.00 0.00 C ATOM 1017 CG LEU A 78 0.128 5.863 2.446 1.00 0.00 C ATOM 1018 CD1 LEU A 78 -0.472 4.766 3.305 1.00 0.00 C ATOM 1019 CD2 LEU A 78 -0.907 6.420 1.484 1.00 0.00 C ATOM 0 H LEU A 78 2.809 6.668 2.112 1.00 0.00 H new ATOM 0 HA LEU A 78 0.700 8.502 1.791 1.00 0.00 H new ATOM 0 HB2 LEU A 78 1.400 6.549 4.021 1.00 0.00 H new ATOM 0 HB3 LEU A 78 -0.132 7.394 3.914 1.00 0.00 H new ATOM 0 HG LEU A 78 0.944 5.432 1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 78 -0.864 3.976 2.665 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.297 4.355 3.959 1.00 0.00 H new ATOM 0 HD13 LEU A 78 -1.280 5.178 3.909 1.00 0.00 H new ATOM 0 HD21 LEU A 78 -1.298 5.614 0.863 1.00 0.00 H new ATOM 0 HD22 LEU A 78 -1.723 6.871 2.049 1.00 0.00 H new ATOM 0 HD23 LEU A 78 -0.444 7.175 0.849 1.00 0.00 H new