USER MOD reduce.3.24.130724 H: found=0, std=0, add=640, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 642 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 65 HIS : no HD1:sc= -0.459 K(o=-0.54,f=-4.6!) USER MOD Set 1.2: B 95 THR OG1 : rot 180:sc= -0.0805 USER MOD Set 2.1: A 42 MET CE :methyl 150:sc= -0.0221 (180deg=-0.937) USER MOD Set 2.2: A 47 GLN : amide:sc=-0.00441 X(o=-0.026,f=-0.093) USER MOD Set 3.1: A 18 ASN : amide:sc= -0.246 K(o=-0.14,f=-3.2!) USER MOD Set 3.2: A 36 LYS NZ :NH3+ 138:sc= 0.105 (180deg=0) USER MOD Set 4.1: A 10 CYS SG : rot 180:sc= 1.03 USER MOD Set 4.2: A 81 THR OG1 : rot -65:sc= 1.28 USER MOD Single : A 8 GLN : amide:sc= -0.773 X(o=-0.77,f=-0.76) USER MOD Single : A 14 GLN : amide:sc= -0.018 K(o=-0.018,f=-1.5!) USER MOD Single : A 15 LYS NZ :NH3+ 161:sc= 0.708 (180deg=0.515) USER MOD Single : A 23 THR OG1 : rot -5:sc= 0.882 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.26 K(o=-1.3,f=-0.4) USER MOD Single : A 33 GLN : amide:sc= -0.147 K(o=-0.15,f=-0.66) USER MOD Single : A 34 SER OG : rot 180:sc= -0.327 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.194) USER MOD Single : A 56 ASN : amide:sc= -3.28! C(o=-3.3!,f=-11!) USER MOD Single : A 58 THR OG1 : rot -150:sc= 0 USER MOD Single : A 61 THR OG1 : rot -177:sc= -2.63! USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 63 SER OG : rot -178:sc= -0.37 USER MOD Single : A 64 ASN : amide:sc= -1.4 K(o=-1.4,f=-2.7) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 LYS NZ :NH3+ -153:sc= -2.15! (180deg=-4.16!) USER MOD Single : A 74 SER OG : rot 90:sc= 0.0481 USER MOD Single : A 76 SER OG : rot 91:sc= 0.0357 USER MOD Single : A 77 TYR OH : rot 180:sc= 0 USER MOD Single : A 83 GLN : amide:sc= -1.22 K(o=-1.2,f=-3.1!) USER MOD Single : B 93 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 82 N VAL A 7 8.838 4.022 -14.474 1.00 0.00 N ATOM 83 CA VAL A 7 7.999 2.919 -14.936 1.00 0.00 C ATOM 84 C VAL A 7 7.000 2.490 -13.861 1.00 0.00 C ATOM 85 O VAL A 7 7.337 2.416 -12.677 1.00 0.00 O ATOM 86 CB VAL A 7 8.845 1.698 -15.361 1.00 0.00 C ATOM 87 CG1 VAL A 7 9.648 2.013 -16.614 1.00 0.00 C ATOM 88 CG2 VAL A 7 9.764 1.250 -14.232 1.00 0.00 C ATOM 0 HA VAL A 7 7.453 3.287 -15.804 1.00 0.00 H new ATOM 0 HB VAL A 7 8.164 0.877 -15.586 1.00 0.00 H new ATOM 0 HG11 VAL A 7 10.237 1.141 -16.897 1.00 0.00 H new ATOM 0 HG12 VAL A 7 8.969 2.271 -17.426 1.00 0.00 H new ATOM 0 HG13 VAL A 7 10.314 2.853 -16.417 1.00 0.00 H new ATOM 0 HG21 VAL A 7 10.348 0.389 -14.558 1.00 0.00 H new ATOM 0 HG22 VAL A 7 10.437 2.065 -13.965 1.00 0.00 H new ATOM 0 HG23 VAL A 7 9.166 0.975 -13.363 1.00 0.00 H new ATOM 98 N GLN A 8 5.768 2.209 -14.290 1.00 0.00 N ATOM 99 CA GLN A 8 4.702 1.784 -13.382 1.00 0.00 C ATOM 100 C GLN A 8 4.542 0.266 -13.406 1.00 0.00 C ATOM 101 O GLN A 8 4.591 -0.355 -14.469 1.00 0.00 O ATOM 102 CB GLN A 8 3.383 2.460 -13.776 1.00 0.00 C ATOM 103 CG GLN A 8 2.216 2.140 -12.852 1.00 0.00 C ATOM 104 CD GLN A 8 0.885 2.140 -13.581 1.00 0.00 C ATOM 105 OE1 GLN A 8 0.024 2.981 -13.324 1.00 0.00 O ATOM 106 NE2 GLN A 8 0.709 1.193 -14.497 1.00 0.00 N ATOM 0 H GLN A 8 5.483 2.269 -15.268 1.00 0.00 H new ATOM 0 HA GLN A 8 4.970 2.083 -12.369 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.532 3.540 -13.793 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.122 2.158 -14.790 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.376 1.164 -12.393 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.185 2.871 -12.044 1.00 0.00 H new ATOM 0 HE21 GLN A 8 1.449 0.515 -14.679 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.166 1.144 -15.018 1.00 0.00 H new ATOM 115 N ARG A 9 4.352 -0.326 -12.226 1.00 0.00 N ATOM 116 CA ARG A 9 4.188 -1.773 -12.107 1.00 0.00 C ATOM 117 C ARG A 9 3.162 -2.130 -11.031 1.00 0.00 C ATOM 118 O ARG A 9 2.990 -1.400 -10.052 1.00 0.00 O ATOM 119 CB ARG A 9 5.535 -2.429 -11.783 1.00 0.00 C ATOM 120 CG ARG A 9 5.811 -3.687 -12.591 1.00 0.00 C ATOM 121 CD ARG A 9 7.086 -4.378 -12.127 1.00 0.00 C ATOM 122 NE ARG A 9 6.911 -5.824 -11.989 1.00 0.00 N ATOM 123 CZ ARG A 9 6.288 -6.409 -10.962 1.00 0.00 C ATOM 124 NH1 ARG A 9 5.771 -5.673 -9.980 1.00 0.00 N ATOM 125 NH2 ARG A 9 6.183 -7.733 -10.916 1.00 0.00 N ATOM 0 H ARG A 9 4.308 0.176 -11.339 1.00 0.00 H new ATOM 0 HA ARG A 9 3.821 -2.150 -13.062 1.00 0.00 H new ATOM 0 HB2 ARG A 9 6.333 -1.709 -11.964 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.563 -2.676 -10.722 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.969 -4.373 -12.498 1.00 0.00 H new ATOM 0 HG3 ARG A 9 5.898 -3.431 -13.647 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.886 -4.177 -12.839 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.397 -3.958 -11.170 1.00 0.00 H new ATOM 0 HE ARG A 9 7.288 -6.423 -12.723 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.849 -4.656 -10.009 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.297 -6.126 -9.199 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.578 -8.302 -11.665 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.707 -8.180 -10.132 1.00 0.00 H new ATOM 139 N CYS A 10 2.487 -3.264 -11.220 1.00 0.00 N ATOM 140 CA CYS A 10 1.481 -3.731 -10.271 1.00 0.00 C ATOM 141 C CYS A 10 2.078 -4.753 -9.304 1.00 0.00 C ATOM 142 O CYS A 10 2.538 -5.817 -9.721 1.00 0.00 O ATOM 143 CB CYS A 10 0.295 -4.354 -11.014 1.00 0.00 C ATOM 144 SG CYS A 10 -0.690 -3.171 -11.963 1.00 0.00 S ATOM 0 H CYS A 10 2.621 -3.876 -12.025 1.00 0.00 H new ATOM 0 HA CYS A 10 1.133 -2.871 -9.699 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.668 -5.124 -11.690 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.352 -4.851 -10.291 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.665 -3.794 -12.555 1.00 0.00 H new ATOM 150 N VAL A 11 2.058 -4.426 -8.012 1.00 0.00 N ATOM 151 CA VAL A 11 2.587 -5.322 -6.985 1.00 0.00 C ATOM 152 C VAL A 11 1.453 -5.961 -6.189 1.00 0.00 C ATOM 153 O VAL A 11 0.564 -5.269 -5.687 1.00 0.00 O ATOM 154 CB VAL A 11 3.541 -4.595 -6.010 1.00 0.00 C ATOM 155 CG1 VAL A 11 4.888 -4.334 -6.669 1.00 0.00 C ATOM 156 CG2 VAL A 11 2.922 -3.299 -5.507 1.00 0.00 C ATOM 0 H VAL A 11 1.682 -3.549 -7.653 1.00 0.00 H new ATOM 0 HA VAL A 11 3.153 -6.093 -7.507 1.00 0.00 H new ATOM 0 HB VAL A 11 3.704 -5.244 -5.149 1.00 0.00 H new ATOM 0 HG11 VAL A 11 5.544 -3.822 -5.965 1.00 0.00 H new ATOM 0 HG12 VAL A 11 5.340 -5.282 -6.962 1.00 0.00 H new ATOM 0 HG13 VAL A 11 4.746 -3.711 -7.552 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.613 -2.807 -4.823 1.00 0.00 H new ATOM 0 HG22 VAL A 11 2.718 -2.641 -6.352 1.00 0.00 H new ATOM 0 HG23 VAL A 11 1.991 -3.519 -4.985 1.00 0.00 H new ATOM 166 N ILE A 12 1.491 -7.286 -6.075 1.00 0.00 N ATOM 167 CA ILE A 12 0.469 -8.021 -5.341 1.00 0.00 C ATOM 168 C ILE A 12 0.941 -8.324 -3.920 1.00 0.00 C ATOM 169 O ILE A 12 1.851 -9.128 -3.717 1.00 0.00 O ATOM 170 CB ILE A 12 0.101 -9.344 -6.053 1.00 0.00 C ATOM 171 CG1 ILE A 12 -0.195 -9.097 -7.538 1.00 0.00 C ATOM 172 CG2 ILE A 12 -1.095 -9.999 -5.373 1.00 0.00 C ATOM 173 CD1 ILE A 12 1.041 -9.094 -8.416 1.00 0.00 C ATOM 0 H ILE A 12 2.220 -7.872 -6.483 1.00 0.00 H new ATOM 0 HA ILE A 12 -0.419 -7.390 -5.302 1.00 0.00 H new ATOM 0 HB ILE A 12 0.953 -10.020 -5.982 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.881 -9.865 -7.895 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.706 -8.140 -7.643 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -1.341 -10.929 -5.886 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.850 -10.213 -4.333 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.951 -9.325 -5.413 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.751 -8.913 -9.451 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.720 -8.307 -8.086 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.542 -10.059 -8.342 1.00 0.00 H new ATOM 185 N ILE A 13 0.313 -7.676 -2.940 1.00 0.00 N ATOM 186 CA ILE A 13 0.664 -7.873 -1.536 1.00 0.00 C ATOM 187 C ILE A 13 -0.200 -8.967 -0.913 1.00 0.00 C ATOM 188 O ILE A 13 -1.429 -8.884 -0.938 1.00 0.00 O ATOM 189 CB ILE A 13 0.504 -6.572 -0.716 1.00 0.00 C ATOM 190 CG1 ILE A 13 1.182 -5.395 -1.424 1.00 0.00 C ATOM 191 CG2 ILE A 13 1.076 -6.751 0.685 1.00 0.00 C ATOM 192 CD1 ILE A 13 1.002 -4.074 -0.706 1.00 0.00 C ATOM 0 H ILE A 13 -0.443 -7.009 -3.094 1.00 0.00 H new ATOM 0 HA ILE A 13 1.712 -8.172 -1.510 1.00 0.00 H new ATOM 0 HB ILE A 13 -0.560 -6.352 -0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 13 2.247 -5.604 -1.521 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.781 -5.308 -2.434 1.00 0.00 H new ATOM 0 HG21 ILE A 13 0.955 -5.826 1.248 1.00 0.00 H new ATOM 0 HG22 ILE A 13 0.547 -7.557 1.194 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.135 -6.998 0.617 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.508 -3.285 -1.263 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -0.060 -3.842 -0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.429 -4.143 0.295 1.00 0.00 H new ATOM 204 N GLN A 14 0.450 -9.990 -0.359 1.00 0.00 N ATOM 205 CA GLN A 14 -0.254 -11.106 0.272 1.00 0.00 C ATOM 206 C GLN A 14 0.056 -11.173 1.767 1.00 0.00 C ATOM 207 O GLN A 14 1.189 -10.926 2.185 1.00 0.00 O ATOM 208 CB GLN A 14 0.141 -12.426 -0.400 1.00 0.00 C ATOM 209 CG GLN A 14 -0.017 -12.417 -1.915 1.00 0.00 C ATOM 210 CD GLN A 14 -0.006 -13.811 -2.522 1.00 0.00 C ATOM 211 OE1 GLN A 14 -0.150 -14.812 -1.819 1.00 0.00 O ATOM 212 NE2 GLN A 14 0.165 -13.882 -3.838 1.00 0.00 N ATOM 0 H GLN A 14 1.467 -10.069 -0.334 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.325 -10.945 0.149 1.00 0.00 H new ATOM 0 HB2 GLN A 14 1.179 -12.652 -0.154 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -0.467 -13.230 0.014 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.953 -11.921 -2.174 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.788 -11.829 -2.355 1.00 0.00 H new ATOM 0 HE21 GLN A 14 0.281 -13.028 -4.384 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.181 -14.790 -4.302 1.00 0.00 H new ATOM 221 N LYS A 15 -0.955 -11.512 2.569 1.00 0.00 N ATOM 222 CA LYS A 15 -0.783 -11.615 4.019 1.00 0.00 C ATOM 223 C LYS A 15 -0.283 -13.006 4.405 1.00 0.00 C ATOM 224 O LYS A 15 -0.999 -13.998 4.254 1.00 0.00 O ATOM 225 CB LYS A 15 -2.101 -11.310 4.741 1.00 0.00 C ATOM 226 CG LYS A 15 -1.999 -11.355 6.262 1.00 0.00 C ATOM 227 CD LYS A 15 -1.924 -9.958 6.863 1.00 0.00 C ATOM 228 CE LYS A 15 -3.273 -9.507 7.406 1.00 0.00 C ATOM 229 NZ LYS A 15 -3.362 -8.024 7.530 1.00 0.00 N ATOM 0 H LYS A 15 -1.898 -11.719 2.240 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.038 -10.880 4.325 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.449 -10.322 4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -2.856 -12.026 4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.863 -11.880 6.669 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.115 -11.923 6.551 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.186 -9.946 7.665 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -1.582 -9.253 6.105 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.065 -9.863 6.748 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.441 -9.962 8.382 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.361 -7.740 7.587 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.865 -7.717 8.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.922 -7.579 6.699 1.00 0.00 H new ATOM 243 N ASP A 16 0.949 -13.064 4.906 1.00 0.00 N ATOM 244 CA ASP A 16 1.556 -14.327 5.318 1.00 0.00 C ATOM 245 C ASP A 16 1.663 -14.406 6.843 1.00 0.00 C ATOM 246 O ASP A 16 1.109 -13.564 7.555 1.00 0.00 O ATOM 247 CB ASP A 16 2.943 -14.473 4.680 1.00 0.00 C ATOM 248 CG ASP A 16 3.086 -15.764 3.899 1.00 0.00 C ATOM 249 OD1 ASP A 16 3.380 -16.806 4.524 1.00 0.00 O ATOM 250 OD2 ASP A 16 2.905 -15.735 2.663 1.00 0.00 O ATOM 0 H ASP A 16 1.548 -12.249 5.037 1.00 0.00 H new ATOM 0 HA ASP A 16 0.920 -15.144 4.979 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.126 -13.628 4.016 1.00 0.00 H new ATOM 0 HB3 ASP A 16 3.704 -14.437 5.459 1.00 0.00 H new ATOM 255 N ASP A 17 2.380 -15.419 7.341 1.00 0.00 N ATOM 256 CA ASP A 17 2.560 -15.602 8.785 1.00 0.00 C ATOM 257 C ASP A 17 3.175 -14.358 9.429 1.00 0.00 C ATOM 258 O ASP A 17 2.838 -14.004 10.560 1.00 0.00 O ATOM 259 CB ASP A 17 3.443 -16.824 9.067 1.00 0.00 C ATOM 260 CG ASP A 17 4.827 -16.702 8.455 1.00 0.00 C ATOM 261 OD1 ASP A 17 4.993 -17.092 7.281 1.00 0.00 O ATOM 262 OD2 ASP A 17 5.743 -16.214 9.150 1.00 0.00 O ATOM 0 H ASP A 17 2.844 -16.123 6.767 1.00 0.00 H new ATOM 0 HA ASP A 17 1.575 -15.765 9.223 1.00 0.00 H new ATOM 0 HB2 ASP A 17 3.537 -16.958 10.145 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.955 -17.717 8.677 1.00 0.00 H new ATOM 267 N ASN A 18 4.079 -13.703 8.700 1.00 0.00 N ATOM 268 CA ASN A 18 4.746 -12.500 9.194 1.00 0.00 C ATOM 269 C ASN A 18 4.016 -11.224 8.750 1.00 0.00 C ATOM 270 O ASN A 18 4.507 -10.115 8.979 1.00 0.00 O ATOM 271 CB ASN A 18 6.200 -12.471 8.705 1.00 0.00 C ATOM 272 CG ASN A 18 7.159 -11.929 9.751 1.00 0.00 C ATOM 273 OD1 ASN A 18 6.759 -11.597 10.867 1.00 0.00 O ATOM 274 ND2 ASN A 18 8.435 -11.832 9.395 1.00 0.00 N ATOM 0 H ASN A 18 4.366 -13.987 7.763 1.00 0.00 H new ATOM 0 HA ASN A 18 4.728 -12.531 10.283 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.505 -13.479 8.426 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.265 -11.858 7.806 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.123 -11.472 10.056 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.727 -12.118 8.460 1.00 0.00 H new ATOM 281 N GLY A 19 2.847 -11.380 8.117 1.00 0.00 N ATOM 282 CA GLY A 19 2.084 -10.229 7.660 1.00 0.00 C ATOM 283 C GLY A 19 2.759 -9.503 6.508 1.00 0.00 C ATOM 284 O GLY A 19 3.772 -9.969 5.983 1.00 0.00 O ATOM 0 H GLY A 19 2.419 -12.283 7.915 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.092 -10.556 7.348 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.945 -9.536 8.490 1.00 0.00 H new ATOM 288 N PHE A 20 2.203 -8.355 6.117 1.00 0.00 N ATOM 289 CA PHE A 20 2.771 -7.566 5.024 1.00 0.00 C ATOM 290 C PHE A 20 4.098 -6.945 5.455 1.00 0.00 C ATOM 291 O PHE A 20 5.128 -7.146 4.810 1.00 0.00 O ATOM 292 CB PHE A 20 1.807 -6.458 4.578 1.00 0.00 C ATOM 293 CG PHE A 20 0.397 -6.921 4.325 1.00 0.00 C ATOM 294 CD1 PHE A 20 0.127 -7.919 3.400 1.00 0.00 C ATOM 295 CD2 PHE A 20 -0.662 -6.344 5.007 1.00 0.00 C ATOM 296 CE1 PHE A 20 -1.172 -8.330 3.162 1.00 0.00 C ATOM 297 CE2 PHE A 20 -1.960 -6.750 4.772 1.00 0.00 C ATOM 298 CZ PHE A 20 -2.217 -7.743 3.849 1.00 0.00 C ATOM 0 H PHE A 20 1.365 -7.953 6.538 1.00 0.00 H new ATOM 0 HA PHE A 20 2.939 -8.237 4.182 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.789 -5.681 5.342 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.195 -6.001 3.667 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.940 -8.380 2.860 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -0.469 -5.567 5.732 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -1.369 -9.109 2.440 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -2.775 -6.290 5.311 1.00 0.00 H new ATOM 0 HZ PHE A 20 -3.233 -8.061 3.664 1.00 0.00 H new ATOM 308 N GLY A 21 4.058 -6.193 6.558 1.00 0.00 N ATOM 309 CA GLY A 21 5.254 -5.552 7.077 1.00 0.00 C ATOM 310 C GLY A 21 5.758 -4.429 6.189 1.00 0.00 C ATOM 311 O GLY A 21 6.903 -4.459 5.744 1.00 0.00 O ATOM 0 H GLY A 21 3.213 -6.018 7.101 1.00 0.00 H new ATOM 0 HA2 GLY A 21 5.045 -5.156 8.071 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.040 -6.299 7.190 1.00 0.00 H new ATOM 315 N LEU A 22 4.908 -3.435 5.933 1.00 0.00 N ATOM 316 CA LEU A 22 5.296 -2.303 5.092 1.00 0.00 C ATOM 317 C LEU A 22 4.563 -1.025 5.495 1.00 0.00 C ATOM 318 O LEU A 22 3.395 -1.065 5.890 1.00 0.00 O ATOM 319 CB LEU A 22 5.034 -2.618 3.614 1.00 0.00 C ATOM 320 CG LEU A 22 3.653 -3.202 3.299 1.00 0.00 C ATOM 321 CD1 LEU A 22 2.647 -2.091 3.033 1.00 0.00 C ATOM 322 CD2 LEU A 22 3.736 -4.148 2.110 1.00 0.00 C ATOM 0 H LEU A 22 3.954 -3.390 6.292 1.00 0.00 H new ATOM 0 HA LEU A 22 6.363 -2.137 5.237 1.00 0.00 H new ATOM 0 HB2 LEU A 22 5.162 -1.702 3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 22 5.793 -3.320 3.270 1.00 0.00 H new ATOM 0 HG LEU A 22 3.312 -3.767 4.166 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.673 -2.527 2.811 1.00 0.00 H new ATOM 0 HD12 LEU A 22 2.567 -1.454 3.914 1.00 0.00 H new ATOM 0 HD13 LEU A 22 2.979 -1.495 2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.747 -4.555 1.899 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.099 -3.605 1.237 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.422 -4.963 2.341 1.00 0.00 H new ATOM 334 N THR A 23 5.257 0.111 5.386 1.00 0.00 N ATOM 335 CA THR A 23 4.673 1.405 5.731 1.00 0.00 C ATOM 336 C THR A 23 4.604 2.315 4.504 1.00 0.00 C ATOM 337 O THR A 23 5.575 2.436 3.752 1.00 0.00 O ATOM 338 CB THR A 23 5.468 2.069 6.869 1.00 0.00 C ATOM 339 OG1 THR A 23 4.691 3.060 7.522 1.00 0.00 O ATOM 340 CG2 THR A 23 6.756 2.726 6.425 1.00 0.00 C ATOM 0 H THR A 23 6.223 0.158 5.062 1.00 0.00 H new ATOM 0 HA THR A 23 3.654 1.240 6.081 1.00 0.00 H new ATOM 0 HB THR A 23 5.717 1.247 7.540 1.00 0.00 H new ATOM 0 HG1 THR A 23 3.839 3.170 7.051 1.00 0.00 H new ATOM 0 HG21 THR A 23 7.254 3.169 7.287 1.00 0.00 H new ATOM 0 HG22 THR A 23 7.409 1.979 5.973 1.00 0.00 H new ATOM 0 HG23 THR A 23 6.535 3.504 5.694 1.00 0.00 H new ATOM 348 N VAL A 24 3.445 2.938 4.299 1.00 0.00 N ATOM 349 CA VAL A 24 3.237 3.823 3.156 1.00 0.00 C ATOM 350 C VAL A 24 2.729 5.198 3.598 1.00 0.00 C ATOM 351 O VAL A 24 1.932 5.307 4.534 1.00 0.00 O ATOM 352 CB VAL A 24 2.237 3.211 2.149 1.00 0.00 C ATOM 353 CG1 VAL A 24 2.408 3.840 0.777 1.00 0.00 C ATOM 354 CG2 VAL A 24 2.402 1.698 2.068 1.00 0.00 C ATOM 0 H VAL A 24 2.634 2.846 4.911 1.00 0.00 H new ATOM 0 HA VAL A 24 4.205 3.943 2.670 1.00 0.00 H new ATOM 0 HB VAL A 24 1.228 3.423 2.503 1.00 0.00 H new ATOM 0 HG11 VAL A 24 1.695 3.396 0.082 1.00 0.00 H new ATOM 0 HG12 VAL A 24 2.229 4.913 0.844 1.00 0.00 H new ATOM 0 HG13 VAL A 24 3.422 3.663 0.419 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.687 1.292 1.353 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.415 1.459 1.744 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.222 1.259 3.050 1.00 0.00 H new ATOM 364 N SER A 25 3.197 6.245 2.916 1.00 0.00 N ATOM 365 CA SER A 25 2.798 7.616 3.229 1.00 0.00 C ATOM 366 C SER A 25 2.556 8.423 1.954 1.00 0.00 C ATOM 367 O SER A 25 3.006 8.039 0.872 1.00 0.00 O ATOM 368 CB SER A 25 3.879 8.297 4.074 1.00 0.00 C ATOM 369 OG SER A 25 3.410 9.519 4.617 1.00 0.00 O ATOM 0 H SER A 25 3.855 6.168 2.141 1.00 0.00 H new ATOM 0 HA SER A 25 1.866 7.577 3.793 1.00 0.00 H new ATOM 0 HB2 SER A 25 4.187 7.632 4.881 1.00 0.00 H new ATOM 0 HB3 SER A 25 4.761 8.483 3.461 1.00 0.00 H new ATOM 0 HG SER A 25 4.119 9.932 5.153 1.00 0.00 H new ATOM 375 N GLY A 26 1.847 9.545 2.094 1.00 0.00 N ATOM 376 CA GLY A 26 1.562 10.399 0.950 1.00 0.00 C ATOM 377 C GLY A 26 0.225 10.097 0.299 1.00 0.00 C ATOM 378 O GLY A 26 -0.240 8.957 0.328 1.00 0.00 O ATOM 0 H GLY A 26 1.465 9.877 2.980 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.576 11.441 1.270 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.354 10.282 0.210 1.00 0.00 H new ATOM 382 N ASP A 27 -0.389 11.120 -0.297 1.00 0.00 N ATOM 383 CA ASP A 27 -1.678 10.960 -0.971 1.00 0.00 C ATOM 384 C ASP A 27 -1.482 10.750 -2.471 1.00 0.00 C ATOM 385 O ASP A 27 -0.368 10.461 -2.895 1.00 0.00 O ATOM 386 CB ASP A 27 -2.568 12.186 -0.714 1.00 0.00 C ATOM 387 CG ASP A 27 -2.098 13.418 -1.469 1.00 0.00 C ATOM 388 OD1 ASP A 27 -0.931 13.826 -1.278 1.00 0.00 O ATOM 389 OD2 ASP A 27 -2.893 13.971 -2.254 1.00 0.00 O ATOM 0 H ASP A 27 -0.014 12.068 -0.327 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.171 10.077 -0.565 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.592 11.954 -1.006 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.582 12.403 0.354 1.00 0.00 H new ATOM 394 N ASN A 28 -2.578 10.887 -3.254 1.00 0.00 N ATOM 395 CA ASN A 28 -2.558 10.702 -4.720 1.00 0.00 C ATOM 396 C ASN A 28 -1.361 9.844 -5.155 1.00 0.00 C ATOM 397 O ASN A 28 -1.484 8.620 -5.224 1.00 0.00 O ATOM 398 CB ASN A 28 -2.582 12.058 -5.443 1.00 0.00 C ATOM 399 CG ASN A 28 -3.986 12.609 -5.609 1.00 0.00 C ATOM 400 OD1 ASN A 28 -4.686 12.855 -4.628 1.00 0.00 O ATOM 401 ND2 ASN A 28 -4.405 12.805 -6.854 1.00 0.00 N ATOM 0 H ASN A 28 -3.498 11.128 -2.886 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.461 10.162 -5.007 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.979 12.774 -4.884 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.120 11.950 -6.424 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -5.341 13.173 -7.025 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -3.791 12.587 -7.639 1.00 0.00 H new ATOM 408 N PRO A 29 -0.166 10.443 -5.394 1.00 0.00 N ATOM 409 CA PRO A 29 1.028 9.675 -5.747 1.00 0.00 C ATOM 410 C PRO A 29 1.654 9.063 -4.490 1.00 0.00 C ATOM 411 O PRO A 29 2.798 9.363 -4.139 1.00 0.00 O ATOM 412 CB PRO A 29 1.944 10.736 -6.353 1.00 0.00 C ATOM 413 CG PRO A 29 1.610 11.976 -5.599 1.00 0.00 C ATOM 414 CD PRO A 29 0.139 11.889 -5.281 1.00 0.00 C ATOM 0 HA PRO A 29 0.833 8.842 -6.422 1.00 0.00 H new ATOM 0 HB2 PRO A 29 2.995 10.469 -6.237 1.00 0.00 H new ATOM 0 HB3 PRO A 29 1.762 10.857 -7.421 1.00 0.00 H new ATOM 0 HG2 PRO A 29 2.202 12.049 -4.687 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.829 12.864 -6.193 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.076 12.266 -4.281 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.456 12.478 -5.979 1.00 0.00 H new ATOM 422 N VAL A 30 0.871 8.228 -3.802 1.00 0.00 N ATOM 423 CA VAL A 30 1.306 7.587 -2.562 1.00 0.00 C ATOM 424 C VAL A 30 2.679 6.930 -2.734 1.00 0.00 C ATOM 425 O VAL A 30 3.053 6.551 -3.843 1.00 0.00 O ATOM 426 CB VAL A 30 0.280 6.527 -2.097 1.00 0.00 C ATOM 427 CG1 VAL A 30 0.666 5.953 -0.742 1.00 0.00 C ATOM 428 CG2 VAL A 30 -1.118 7.125 -2.050 1.00 0.00 C ATOM 0 H VAL A 30 -0.076 7.979 -4.088 1.00 0.00 H new ATOM 0 HA VAL A 30 1.380 8.365 -1.802 1.00 0.00 H new ATOM 0 HB VAL A 30 0.282 5.711 -2.820 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -0.072 5.210 -0.438 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.647 5.483 -0.812 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.700 6.754 -0.004 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.828 6.366 -1.721 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.132 7.962 -1.352 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.397 7.476 -3.043 1.00 0.00 H new ATOM 438 N PHE A 31 3.432 6.804 -1.643 1.00 0.00 N ATOM 439 CA PHE A 31 4.759 6.195 -1.712 1.00 0.00 C ATOM 440 C PHE A 31 5.052 5.324 -0.490 1.00 0.00 C ATOM 441 O PHE A 31 4.789 5.716 0.648 1.00 0.00 O ATOM 442 CB PHE A 31 5.836 7.279 -1.856 1.00 0.00 C ATOM 443 CG PHE A 31 5.895 8.234 -0.696 1.00 0.00 C ATOM 444 CD1 PHE A 31 6.695 7.960 0.402 1.00 0.00 C ATOM 445 CD2 PHE A 31 5.147 9.401 -0.701 1.00 0.00 C ATOM 446 CE1 PHE A 31 6.749 8.832 1.472 1.00 0.00 C ATOM 447 CE2 PHE A 31 5.197 10.277 0.366 1.00 0.00 C ATOM 448 CZ PHE A 31 5.998 9.992 1.455 1.00 0.00 C ATOM 0 H PHE A 31 3.151 7.111 -0.712 1.00 0.00 H new ATOM 0 HA PHE A 31 4.776 5.549 -2.590 1.00 0.00 H new ATOM 0 HB2 PHE A 31 6.808 6.799 -1.969 1.00 0.00 H new ATOM 0 HB3 PHE A 31 5.650 7.843 -2.770 1.00 0.00 H new ATOM 0 HD1 PHE A 31 7.283 7.054 0.421 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.518 9.628 -1.549 1.00 0.00 H new ATOM 0 HE1 PHE A 31 7.378 8.607 2.321 1.00 0.00 H new ATOM 0 HE2 PHE A 31 4.611 11.184 0.349 1.00 0.00 H new ATOM 0 HZ PHE A 31 6.037 10.674 2.291 1.00 0.00 H new ATOM 458 N VAL A 32 5.619 4.144 -0.741 1.00 0.00 N ATOM 459 CA VAL A 32 5.978 3.213 0.324 1.00 0.00 C ATOM 460 C VAL A 32 7.337 3.594 0.902 1.00 0.00 C ATOM 461 O VAL A 32 8.280 3.861 0.153 1.00 0.00 O ATOM 462 CB VAL A 32 6.038 1.753 -0.179 1.00 0.00 C ATOM 463 CG1 VAL A 32 6.229 0.789 0.983 1.00 0.00 C ATOM 464 CG2 VAL A 32 4.784 1.399 -0.971 1.00 0.00 C ATOM 0 H VAL A 32 5.840 3.811 -1.679 1.00 0.00 H new ATOM 0 HA VAL A 32 5.204 3.277 1.089 1.00 0.00 H new ATOM 0 HB VAL A 32 6.897 1.661 -0.844 1.00 0.00 H new ATOM 0 HG11 VAL A 32 6.268 -0.233 0.605 1.00 0.00 H new ATOM 0 HG12 VAL A 32 7.161 1.021 1.499 1.00 0.00 H new ATOM 0 HG13 VAL A 32 5.395 0.887 1.678 1.00 0.00 H new ATOM 0 HG21 VAL A 32 4.850 0.367 -1.314 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.907 1.514 -0.334 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.698 2.063 -1.831 1.00 0.00 H new ATOM 474 N GLN A 33 7.432 3.633 2.229 1.00 0.00 N ATOM 475 CA GLN A 33 8.677 3.998 2.899 1.00 0.00 C ATOM 476 C GLN A 33 9.537 2.770 3.205 1.00 0.00 C ATOM 477 O GLN A 33 10.639 2.633 2.672 1.00 0.00 O ATOM 478 CB GLN A 33 8.378 4.769 4.187 1.00 0.00 C ATOM 479 CG GLN A 33 9.448 5.788 4.550 1.00 0.00 C ATOM 480 CD GLN A 33 8.867 7.141 4.915 1.00 0.00 C ATOM 481 OE1 GLN A 33 8.705 8.010 4.059 1.00 0.00 O ATOM 482 NE2 GLN A 33 8.551 7.328 6.192 1.00 0.00 N ATOM 0 H GLN A 33 6.662 3.416 2.861 1.00 0.00 H new ATOM 0 HA GLN A 33 9.243 4.637 2.221 1.00 0.00 H new ATOM 0 HB2 GLN A 33 7.422 5.281 4.080 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.270 4.060 5.008 1.00 0.00 H new ATOM 0 HG2 GLN A 33 10.034 5.411 5.388 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.132 5.906 3.710 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.702 6.580 6.869 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.158 8.219 6.495 1.00 0.00 H new ATOM 491 N SER A 34 9.039 1.886 4.072 1.00 0.00 N ATOM 492 CA SER A 34 9.778 0.684 4.448 1.00 0.00 C ATOM 493 C SER A 34 8.948 -0.579 4.216 1.00 0.00 C ATOM 494 O SER A 34 7.729 -0.575 4.404 1.00 0.00 O ATOM 495 CB SER A 34 10.216 0.763 5.915 1.00 0.00 C ATOM 496 OG SER A 34 9.123 0.547 6.794 1.00 0.00 O ATOM 0 H SER A 34 8.130 1.981 4.524 1.00 0.00 H new ATOM 0 HA SER A 34 10.662 0.628 3.813 1.00 0.00 H new ATOM 0 HB2 SER A 34 10.990 0.020 6.106 1.00 0.00 H new ATOM 0 HB3 SER A 34 10.656 1.740 6.113 1.00 0.00 H new ATOM 0 HG SER A 34 9.434 0.602 7.722 1.00 0.00 H new ATOM 502 N VAL A 35 9.626 -1.657 3.814 1.00 0.00 N ATOM 503 CA VAL A 35 8.974 -2.939 3.560 1.00 0.00 C ATOM 504 C VAL A 35 9.806 -4.093 4.119 1.00 0.00 C ATOM 505 O VAL A 35 11.038 -4.047 4.100 1.00 0.00 O ATOM 506 CB VAL A 35 8.735 -3.169 2.049 1.00 0.00 C ATOM 507 CG1 VAL A 35 7.626 -2.261 1.539 1.00 0.00 C ATOM 508 CG2 VAL A 35 10.017 -2.949 1.257 1.00 0.00 C ATOM 0 H VAL A 35 10.634 -1.664 3.657 1.00 0.00 H new ATOM 0 HA VAL A 35 8.008 -2.909 4.065 1.00 0.00 H new ATOM 0 HB VAL A 35 8.424 -4.204 1.908 1.00 0.00 H new ATOM 0 HG11 VAL A 35 7.472 -2.437 0.474 1.00 0.00 H new ATOM 0 HG12 VAL A 35 6.704 -2.475 2.079 1.00 0.00 H new ATOM 0 HG13 VAL A 35 7.906 -1.220 1.698 1.00 0.00 H new ATOM 0 HG21 VAL A 35 9.823 -3.117 0.197 1.00 0.00 H new ATOM 0 HG22 VAL A 35 10.365 -1.927 1.405 1.00 0.00 H new ATOM 0 HG23 VAL A 35 10.781 -3.646 1.601 1.00 0.00 H new ATOM 518 N LYS A 36 9.126 -5.122 4.626 1.00 0.00 N ATOM 519 CA LYS A 36 9.795 -6.287 5.202 1.00 0.00 C ATOM 520 C LYS A 36 10.708 -6.962 4.180 1.00 0.00 C ATOM 521 O LYS A 36 10.246 -7.436 3.142 1.00 0.00 O ATOM 522 CB LYS A 36 8.760 -7.291 5.725 1.00 0.00 C ATOM 523 CG LYS A 36 8.604 -7.275 7.238 1.00 0.00 C ATOM 524 CD LYS A 36 7.746 -8.434 7.726 1.00 0.00 C ATOM 525 CE LYS A 36 6.774 -7.994 8.814 1.00 0.00 C ATOM 526 NZ LYS A 36 6.968 -8.747 10.086 1.00 0.00 N ATOM 0 H LYS A 36 8.107 -5.171 4.649 1.00 0.00 H new ATOM 0 HA LYS A 36 10.410 -5.942 6.033 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.795 -7.076 5.267 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.047 -8.294 5.409 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.587 -7.327 7.706 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.153 -6.332 7.548 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.189 -8.853 6.888 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.388 -9.226 8.110 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.902 -6.928 9.003 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.752 -8.135 8.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.902 -8.092 10.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.232 -9.477 10.173 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.905 -9.198 10.083 1.00 0.00 H new ATOM 540 N GLU A 37 12.007 -6.996 4.488 1.00 0.00 N ATOM 541 CA GLU A 37 12.998 -7.608 3.602 1.00 0.00 C ATOM 542 C GLU A 37 12.786 -9.119 3.494 1.00 0.00 C ATOM 543 O GLU A 37 12.884 -9.689 2.407 1.00 0.00 O ATOM 544 CB GLU A 37 14.416 -7.319 4.106 1.00 0.00 C ATOM 545 CG GLU A 37 15.448 -7.223 2.995 1.00 0.00 C ATOM 546 CD GLU A 37 16.792 -6.719 3.485 1.00 0.00 C ATOM 547 OE1 GLU A 37 17.537 -7.514 4.096 1.00 0.00 O ATOM 548 OE2 GLU A 37 17.099 -5.530 3.260 1.00 0.00 O ATOM 0 H GLU A 37 12.397 -6.606 5.346 1.00 0.00 H new ATOM 0 HA GLU A 37 12.872 -7.171 2.611 1.00 0.00 H new ATOM 0 HB2 GLU A 37 14.410 -6.384 4.667 1.00 0.00 H new ATOM 0 HB3 GLU A 37 14.713 -8.105 4.800 1.00 0.00 H new ATOM 0 HG2 GLU A 37 15.577 -8.205 2.539 1.00 0.00 H new ATOM 0 HG3 GLU A 37 15.077 -6.556 2.217 1.00 0.00 H new ATOM 555 N ASP A 38 12.489 -9.760 4.626 1.00 0.00 N ATOM 556 CA ASP A 38 12.256 -11.201 4.653 1.00 0.00 C ATOM 557 C ASP A 38 10.788 -11.510 4.952 1.00 0.00 C ATOM 558 O ASP A 38 10.477 -12.413 5.734 1.00 0.00 O ATOM 559 CB ASP A 38 13.167 -11.870 5.689 1.00 0.00 C ATOM 560 CG ASP A 38 13.402 -13.343 5.396 1.00 0.00 C ATOM 561 OD1 ASP A 38 13.608 -13.692 4.213 1.00 0.00 O ATOM 562 OD2 ASP A 38 13.378 -14.146 6.351 1.00 0.00 O ATOM 0 H ASP A 38 12.405 -9.303 5.534 1.00 0.00 H new ATOM 0 HA ASP A 38 12.494 -11.604 3.668 1.00 0.00 H new ATOM 0 HB2 ASP A 38 14.125 -11.351 5.714 1.00 0.00 H new ATOM 0 HB3 ASP A 38 12.723 -11.767 6.679 1.00 0.00 H new ATOM 567 N GLY A 39 9.889 -10.757 4.319 1.00 0.00 N ATOM 568 CA GLY A 39 8.465 -10.959 4.519 1.00 0.00 C ATOM 569 C GLY A 39 7.690 -10.933 3.216 1.00 0.00 C ATOM 570 O GLY A 39 8.269 -10.722 2.144 1.00 0.00 O ATOM 0 H GLY A 39 10.125 -10.008 3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 39 8.303 -11.915 5.016 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.080 -10.185 5.183 1.00 0.00 H new ATOM 574 N ALA A 40 6.377 -11.146 3.307 1.00 0.00 N ATOM 575 CA ALA A 40 5.508 -11.149 2.129 1.00 0.00 C ATOM 576 C ALA A 40 5.720 -9.903 1.264 1.00 0.00 C ATOM 577 O ALA A 40 5.615 -9.973 0.038 1.00 0.00 O ATOM 578 CB ALA A 40 4.049 -11.259 2.548 1.00 0.00 C ATOM 0 H ALA A 40 5.890 -11.319 4.187 1.00 0.00 H new ATOM 0 HA ALA A 40 5.773 -12.018 1.527 1.00 0.00 H new ATOM 0 HB1 ALA A 40 3.415 -11.260 1.661 1.00 0.00 H new ATOM 0 HB2 ALA A 40 3.899 -12.185 3.103 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.787 -10.411 3.180 1.00 0.00 H new ATOM 584 N ALA A 41 6.022 -8.768 1.905 1.00 0.00 N ATOM 585 CA ALA A 41 6.251 -7.519 1.185 1.00 0.00 C ATOM 586 C ALA A 41 7.321 -7.700 0.111 1.00 0.00 C ATOM 587 O ALA A 41 7.040 -7.581 -1.081 1.00 0.00 O ATOM 588 CB ALA A 41 6.645 -6.408 2.150 1.00 0.00 C ATOM 0 H ALA A 41 6.112 -8.693 2.918 1.00 0.00 H new ATOM 0 HA ALA A 41 5.320 -7.235 0.694 1.00 0.00 H new ATOM 0 HB1 ALA A 41 6.811 -5.485 1.594 1.00 0.00 H new ATOM 0 HB2 ALA A 41 5.846 -6.256 2.875 1.00 0.00 H new ATOM 0 HB3 ALA A 41 7.560 -6.687 2.672 1.00 0.00 H new ATOM 594 N MET A 42 8.545 -8.002 0.541 1.00 0.00 N ATOM 595 CA MET A 42 9.649 -8.213 -0.395 1.00 0.00 C ATOM 596 C MET A 42 9.463 -9.517 -1.171 1.00 0.00 C ATOM 597 O MET A 42 9.839 -9.604 -2.341 1.00 0.00 O ATOM 598 CB MET A 42 10.990 -8.224 0.343 1.00 0.00 C ATOM 599 CG MET A 42 11.671 -6.864 0.389 1.00 0.00 C ATOM 600 SD MET A 42 13.433 -6.950 0.021 1.00 0.00 S ATOM 601 CE MET A 42 13.399 -7.167 -1.757 1.00 0.00 C ATOM 0 H MET A 42 8.797 -8.106 1.524 1.00 0.00 H new ATOM 0 HA MET A 42 9.649 -7.386 -1.105 1.00 0.00 H new ATOM 0 HB2 MET A 42 10.831 -8.576 1.362 1.00 0.00 H new ATOM 0 HB3 MET A 42 11.656 -8.938 -0.141 1.00 0.00 H new ATOM 0 HG2 MET A 42 11.188 -6.197 -0.325 1.00 0.00 H new ATOM 0 HG3 MET A 42 11.532 -6.427 1.378 1.00 0.00 H new ATOM 0 HE1 MET A 42 14.293 -6.724 -2.195 1.00 0.00 H new ATOM 0 HE2 MET A 42 13.368 -8.231 -1.993 1.00 0.00 H new ATOM 0 HE3 MET A 42 12.515 -6.679 -2.166 1.00 0.00 H new ATOM 611 N ARG A 43 8.874 -10.525 -0.521 1.00 0.00 N ATOM 612 CA ARG A 43 8.635 -11.816 -1.169 1.00 0.00 C ATOM 613 C ARG A 43 7.762 -11.646 -2.413 1.00 0.00 C ATOM 614 O ARG A 43 8.003 -12.280 -3.439 1.00 0.00 O ATOM 615 CB ARG A 43 7.969 -12.800 -0.200 1.00 0.00 C ATOM 616 CG ARG A 43 8.456 -14.233 -0.356 1.00 0.00 C ATOM 617 CD ARG A 43 7.814 -14.918 -1.556 1.00 0.00 C ATOM 618 NE ARG A 43 6.697 -15.783 -1.172 1.00 0.00 N ATOM 619 CZ ARG A 43 5.755 -16.213 -2.020 1.00 0.00 C ATOM 620 NH1 ARG A 43 5.792 -15.862 -3.303 1.00 0.00 N ATOM 621 NH2 ARG A 43 4.777 -16.998 -1.583 1.00 0.00 N ATOM 0 H ARG A 43 8.556 -10.472 0.447 1.00 0.00 H new ATOM 0 HA ARG A 43 9.602 -12.219 -1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 43 8.154 -12.471 0.823 1.00 0.00 H new ATOM 0 HB3 ARG A 43 6.890 -12.773 -0.353 1.00 0.00 H new ATOM 0 HG2 ARG A 43 9.540 -14.239 -0.470 1.00 0.00 H new ATOM 0 HG3 ARG A 43 8.228 -14.796 0.549 1.00 0.00 H new ATOM 0 HD2 ARG A 43 7.460 -14.162 -2.257 1.00 0.00 H new ATOM 0 HD3 ARG A 43 8.566 -15.510 -2.078 1.00 0.00 H new ATOM 0 HE ARG A 43 6.633 -16.076 -0.197 1.00 0.00 H new ATOM 0 HH11 ARG A 43 6.542 -15.261 -3.646 1.00 0.00 H new ATOM 0 HH12 ARG A 43 5.071 -16.194 -3.943 1.00 0.00 H new ATOM 0 HH21 ARG A 43 4.744 -17.273 -0.601 1.00 0.00 H new ATOM 0 HH22 ARG A 43 4.059 -17.326 -2.229 1.00 0.00 H new ATOM 635 N ALA A 44 6.746 -10.787 -2.311 1.00 0.00 N ATOM 636 CA ALA A 44 5.837 -10.538 -3.431 1.00 0.00 C ATOM 637 C ALA A 44 6.460 -9.612 -4.482 1.00 0.00 C ATOM 638 O ALA A 44 5.952 -9.508 -5.599 1.00 0.00 O ATOM 639 CB ALA A 44 4.526 -9.956 -2.926 1.00 0.00 C ATOM 0 H ALA A 44 6.533 -10.254 -1.468 1.00 0.00 H new ATOM 0 HA ALA A 44 5.643 -11.496 -3.914 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.859 -9.776 -3.769 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.058 -10.659 -2.237 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.720 -9.016 -2.409 1.00 0.00 H new ATOM 645 N GLY A 45 7.558 -8.941 -4.122 1.00 0.00 N ATOM 646 CA GLY A 45 8.221 -8.037 -5.051 1.00 0.00 C ATOM 647 C GLY A 45 8.066 -6.570 -4.673 1.00 0.00 C ATOM 648 O GLY A 45 8.283 -5.688 -5.506 1.00 0.00 O ATOM 0 H GLY A 45 7.998 -9.009 -3.204 1.00 0.00 H new ATOM 0 HA2 GLY A 45 9.282 -8.284 -5.094 1.00 0.00 H new ATOM 0 HA3 GLY A 45 7.816 -8.193 -6.051 1.00 0.00 H new ATOM 652 N VAL A 46 7.701 -6.305 -3.417 1.00 0.00 N ATOM 653 CA VAL A 46 7.528 -4.935 -2.941 1.00 0.00 C ATOM 654 C VAL A 46 8.801 -4.434 -2.264 1.00 0.00 C ATOM 655 O VAL A 46 9.274 -5.027 -1.292 1.00 0.00 O ATOM 656 CB VAL A 46 6.346 -4.814 -1.952 1.00 0.00 C ATOM 657 CG1 VAL A 46 6.003 -3.352 -1.707 1.00 0.00 C ATOM 658 CG2 VAL A 46 5.129 -5.574 -2.464 1.00 0.00 C ATOM 0 H VAL A 46 7.520 -7.021 -2.714 1.00 0.00 H new ATOM 0 HA VAL A 46 7.311 -4.321 -3.815 1.00 0.00 H new ATOM 0 HB VAL A 46 6.648 -5.260 -1.004 1.00 0.00 H new ATOM 0 HG11 VAL A 46 5.169 -3.286 -1.008 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.869 -2.840 -1.287 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.725 -2.881 -2.650 1.00 0.00 H new ATOM 0 HG21 VAL A 46 4.311 -5.474 -1.751 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.823 -5.165 -3.427 1.00 0.00 H new ATOM 0 HG23 VAL A 46 5.381 -6.628 -2.581 1.00 0.00 H new ATOM 668 N GLN A 47 9.353 -3.339 -2.789 1.00 0.00 N ATOM 669 CA GLN A 47 10.577 -2.750 -2.247 1.00 0.00 C ATOM 670 C GLN A 47 10.298 -1.397 -1.593 1.00 0.00 C ATOM 671 O GLN A 47 9.174 -0.892 -1.640 1.00 0.00 O ATOM 672 CB GLN A 47 11.625 -2.584 -3.355 1.00 0.00 C ATOM 673 CG GLN A 47 12.188 -3.899 -3.875 1.00 0.00 C ATOM 674 CD GLN A 47 13.463 -3.705 -4.681 1.00 0.00 C ATOM 675 OE1 GLN A 47 13.593 -2.740 -5.435 1.00 0.00 O ATOM 676 NE2 GLN A 47 14.412 -4.622 -4.526 1.00 0.00 N ATOM 0 H GLN A 47 8.969 -2.841 -3.592 1.00 0.00 H new ATOM 0 HA GLN A 47 10.963 -3.427 -1.485 1.00 0.00 H new ATOM 0 HB2 GLN A 47 11.178 -2.038 -4.186 1.00 0.00 H new ATOM 0 HB3 GLN A 47 12.445 -1.973 -2.977 1.00 0.00 H new ATOM 0 HG2 GLN A 47 12.390 -4.562 -3.034 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.440 -4.391 -4.496 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.264 -5.406 -3.891 1.00 0.00 H new ATOM 0 HE22 GLN A 47 15.288 -4.541 -5.042 1.00 0.00 H new ATOM 685 N THR A 48 11.333 -0.816 -0.984 1.00 0.00 N ATOM 686 CA THR A 48 11.209 0.478 -0.316 1.00 0.00 C ATOM 687 C THR A 48 11.193 1.622 -1.327 1.00 0.00 C ATOM 688 O THR A 48 11.802 1.531 -2.395 1.00 0.00 O ATOM 689 CB THR A 48 12.355 0.680 0.681 1.00 0.00 C ATOM 690 OG1 THR A 48 13.613 0.548 0.042 1.00 0.00 O ATOM 691 CG2 THR A 48 12.323 -0.297 1.836 1.00 0.00 C ATOM 0 H THR A 48 12.267 -1.223 -0.940 1.00 0.00 H new ATOM 0 HA THR A 48 10.262 0.483 0.224 1.00 0.00 H new ATOM 0 HB THR A 48 12.218 1.688 1.073 1.00 0.00 H new ATOM 0 HG1 THR A 48 14.329 0.683 0.698 1.00 0.00 H new ATOM 0 HG21 THR A 48 13.161 -0.099 2.504 1.00 0.00 H new ATOM 0 HG22 THR A 48 11.388 -0.182 2.384 1.00 0.00 H new ATOM 0 HG23 THR A 48 12.397 -1.315 1.454 1.00 0.00 H new ATOM 699 N GLY A 49 10.488 2.697 -0.977 1.00 0.00 N ATOM 700 CA GLY A 49 10.392 3.849 -1.856 1.00 0.00 C ATOM 701 C GLY A 49 9.618 3.542 -3.123 1.00 0.00 C ATOM 702 O GLY A 49 10.088 3.827 -4.226 1.00 0.00 O ATOM 0 H GLY A 49 9.981 2.789 -0.097 1.00 0.00 H new ATOM 0 HA2 GLY A 49 9.907 4.669 -1.326 1.00 0.00 H new ATOM 0 HA3 GLY A 49 11.394 4.188 -2.118 1.00 0.00 H new ATOM 706 N ASP A 50 8.434 2.952 -2.964 1.00 0.00 N ATOM 707 CA ASP A 50 7.592 2.595 -4.105 1.00 0.00 C ATOM 708 C ASP A 50 6.407 3.550 -4.232 1.00 0.00 C ATOM 709 O ASP A 50 5.516 3.554 -3.383 1.00 0.00 O ATOM 710 CB ASP A 50 7.092 1.155 -3.959 1.00 0.00 C ATOM 711 CG ASP A 50 7.876 0.182 -4.816 1.00 0.00 C ATOM 712 OD1 ASP A 50 9.002 -0.184 -4.418 1.00 0.00 O ATOM 713 OD2 ASP A 50 7.365 -0.214 -5.883 1.00 0.00 O ATOM 0 H ASP A 50 8.036 2.711 -2.056 1.00 0.00 H new ATOM 0 HA ASP A 50 8.194 2.676 -5.010 1.00 0.00 H new ATOM 0 HB2 ASP A 50 7.162 0.853 -2.914 1.00 0.00 H new ATOM 0 HB3 ASP A 50 6.038 1.109 -4.234 1.00 0.00 H new ATOM 718 N ARG A 51 6.409 4.363 -5.289 1.00 0.00 N ATOM 719 CA ARG A 51 5.335 5.332 -5.517 1.00 0.00 C ATOM 720 C ARG A 51 4.024 4.640 -5.900 1.00 0.00 C ATOM 721 O ARG A 51 3.688 4.540 -7.079 1.00 0.00 O ATOM 722 CB ARG A 51 5.741 6.327 -6.611 1.00 0.00 C ATOM 723 CG ARG A 51 6.674 7.426 -6.126 1.00 0.00 C ATOM 724 CD ARG A 51 5.902 8.646 -5.649 1.00 0.00 C ATOM 725 NE ARG A 51 6.506 9.894 -6.117 1.00 0.00 N ATOM 726 CZ ARG A 51 7.628 10.419 -5.614 1.00 0.00 C ATOM 727 NH1 ARG A 51 8.282 9.801 -4.633 1.00 0.00 N ATOM 728 NH2 ARG A 51 8.099 11.563 -6.100 1.00 0.00 N ATOM 0 H ARG A 51 7.141 4.370 -6.000 1.00 0.00 H new ATOM 0 HA ARG A 51 5.171 5.869 -4.583 1.00 0.00 H new ATOM 0 HB2 ARG A 51 6.226 5.783 -7.422 1.00 0.00 H new ATOM 0 HB3 ARG A 51 4.842 6.783 -7.026 1.00 0.00 H new ATOM 0 HG2 ARG A 51 7.293 7.046 -5.313 1.00 0.00 H new ATOM 0 HG3 ARG A 51 7.348 7.714 -6.933 1.00 0.00 H new ATOM 0 HD2 ARG A 51 4.873 8.586 -6.004 1.00 0.00 H new ATOM 0 HD3 ARG A 51 5.864 8.648 -4.560 1.00 0.00 H new ATOM 0 HE ARG A 51 6.042 10.395 -6.875 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.928 8.920 -4.260 1.00 0.00 H new ATOM 0 HH12 ARG A 51 9.137 10.208 -4.255 1.00 0.00 H new ATOM 0 HH21 ARG A 51 7.605 12.038 -6.855 1.00 0.00 H new ATOM 0 HH22 ARG A 51 8.955 11.966 -5.718 1.00 0.00 H new ATOM 742 N ILE A 52 3.281 4.176 -4.894 1.00 0.00 N ATOM 743 CA ILE A 52 2.003 3.504 -5.125 1.00 0.00 C ATOM 744 C ILE A 52 0.931 4.503 -5.566 1.00 0.00 C ATOM 745 O ILE A 52 0.742 5.550 -4.942 1.00 0.00 O ATOM 746 CB ILE A 52 1.526 2.727 -3.869 1.00 0.00 C ATOM 747 CG1 ILE A 52 0.133 2.114 -4.098 1.00 0.00 C ATOM 748 CG2 ILE A 52 1.538 3.621 -2.637 1.00 0.00 C ATOM 749 CD1 ILE A 52 -1.021 3.069 -3.859 1.00 0.00 C ATOM 0 H ILE A 52 3.543 4.254 -3.911 1.00 0.00 H new ATOM 0 HA ILE A 52 2.161 2.782 -5.926 1.00 0.00 H new ATOM 0 HB ILE A 52 2.225 1.910 -3.693 1.00 0.00 H new ATOM 0 HG12 ILE A 52 0.076 1.745 -5.122 1.00 0.00 H new ATOM 0 HG13 ILE A 52 0.017 1.252 -3.441 1.00 0.00 H new ATOM 0 HG21 ILE A 52 1.199 3.052 -1.771 1.00 0.00 H new ATOM 0 HG22 ILE A 52 2.551 3.983 -2.460 1.00 0.00 H new ATOM 0 HG23 ILE A 52 0.872 4.469 -2.796 1.00 0.00 H new ATOM 0 HD11 ILE A 52 -1.964 2.554 -4.043 1.00 0.00 H new ATOM 0 HD12 ILE A 52 -0.995 3.420 -2.827 1.00 0.00 H new ATOM 0 HD13 ILE A 52 -0.935 3.920 -4.534 1.00 0.00 H new ATOM 761 N ILE A 53 0.234 4.169 -6.650 1.00 0.00 N ATOM 762 CA ILE A 53 -0.818 5.028 -7.187 1.00 0.00 C ATOM 763 C ILE A 53 -2.199 4.385 -7.038 1.00 0.00 C ATOM 764 O ILE A 53 -3.185 5.076 -6.771 1.00 0.00 O ATOM 765 CB ILE A 53 -0.571 5.350 -8.678 1.00 0.00 C ATOM 766 CG1 ILE A 53 0.838 5.920 -8.880 1.00 0.00 C ATOM 767 CG2 ILE A 53 -1.619 6.325 -9.197 1.00 0.00 C ATOM 768 CD1 ILE A 53 1.750 5.013 -9.679 1.00 0.00 C ATOM 0 H ILE A 53 0.380 3.307 -7.175 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.792 5.952 -6.610 1.00 0.00 H new ATOM 0 HB ILE A 53 -0.653 4.423 -9.246 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.762 6.882 -9.386 1.00 0.00 H new ATOM 0 HG13 ILE A 53 1.288 6.107 -7.905 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.428 6.539 -10.249 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.610 5.884 -9.091 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.570 7.251 -8.624 1.00 0.00 H new ATOM 0 HD11 ILE A 53 2.729 5.481 -9.782 1.00 0.00 H new ATOM 0 HD12 ILE A 53 1.856 4.058 -9.164 1.00 0.00 H new ATOM 0 HD13 ILE A 53 1.322 4.846 -10.667 1.00 0.00 H new ATOM 780 N LYS A 54 -2.270 3.063 -7.217 1.00 0.00 N ATOM 781 CA LYS A 54 -3.539 2.340 -7.109 1.00 0.00 C ATOM 782 C LYS A 54 -3.447 1.202 -6.093 1.00 0.00 C ATOM 783 O LYS A 54 -2.385 0.606 -5.910 1.00 0.00 O ATOM 784 CB LYS A 54 -3.940 1.780 -8.477 1.00 0.00 C ATOM 785 CG LYS A 54 -5.388 2.051 -8.855 1.00 0.00 C ATOM 786 CD LYS A 54 -5.484 3.012 -10.030 1.00 0.00 C ATOM 787 CE LYS A 54 -6.741 2.770 -10.850 1.00 0.00 C ATOM 788 NZ LYS A 54 -6.947 3.828 -11.877 1.00 0.00 N ATOM 0 H LYS A 54 -1.467 2.474 -7.436 1.00 0.00 H new ATOM 0 HA LYS A 54 -4.297 3.043 -6.764 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.290 2.210 -9.239 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.769 0.703 -8.482 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -5.881 1.113 -9.109 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -5.918 2.467 -7.998 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.481 4.038 -9.663 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.606 2.898 -10.666 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -6.674 1.798 -11.339 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -7.606 2.734 -10.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -7.955 3.878 -12.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -6.638 4.746 -11.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -6.391 3.601 -12.726 1.00 0.00 H new ATOM 802 N VAL A 55 -4.574 0.898 -5.445 1.00 0.00 N ATOM 803 CA VAL A 55 -4.632 -0.177 -4.456 1.00 0.00 C ATOM 804 C VAL A 55 -5.795 -1.124 -4.755 1.00 0.00 C ATOM 805 O VAL A 55 -6.962 -0.765 -4.592 1.00 0.00 O ATOM 806 CB VAL A 55 -4.762 0.369 -3.016 1.00 0.00 C ATOM 807 CG1 VAL A 55 -3.459 1.022 -2.578 1.00 0.00 C ATOM 808 CG2 VAL A 55 -5.920 1.352 -2.902 1.00 0.00 C ATOM 0 H VAL A 55 -5.460 1.383 -5.589 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.692 -0.725 -4.526 1.00 0.00 H new ATOM 0 HB VAL A 55 -4.972 -0.471 -2.353 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.566 1.402 -1.562 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.655 0.286 -2.608 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.221 1.846 -3.250 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.986 1.719 -1.878 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.753 2.191 -3.578 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.850 0.851 -3.169 1.00 0.00 H new ATOM 818 N ASN A 56 -5.460 -2.332 -5.213 1.00 0.00 N ATOM 819 CA ASN A 56 -6.458 -3.343 -5.561 1.00 0.00 C ATOM 820 C ASN A 56 -7.418 -2.821 -6.632 1.00 0.00 C ATOM 821 O ASN A 56 -8.639 -2.954 -6.512 1.00 0.00 O ATOM 822 CB ASN A 56 -7.223 -3.801 -4.314 1.00 0.00 C ATOM 823 CG ASN A 56 -7.347 -5.313 -4.241 1.00 0.00 C ATOM 824 OD1 ASN A 56 -6.500 -6.043 -4.761 1.00 0.00 O ATOM 825 ND2 ASN A 56 -8.400 -5.794 -3.588 1.00 0.00 N ATOM 0 H ASN A 56 -4.496 -2.635 -5.352 1.00 0.00 H new ATOM 0 HA ASN A 56 -5.936 -4.206 -5.974 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -6.713 -3.436 -3.422 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -8.218 -3.356 -4.316 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -8.530 -6.802 -3.503 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.078 -5.155 -3.172 1.00 0.00 H new ATOM 832 N GLY A 57 -6.850 -2.225 -7.683 1.00 0.00 N ATOM 833 CA GLY A 57 -7.653 -1.685 -8.769 1.00 0.00 C ATOM 834 C GLY A 57 -8.524 -0.517 -8.331 1.00 0.00 C ATOM 835 O GLY A 57 -9.575 -0.266 -8.923 1.00 0.00 O ATOM 0 H GLY A 57 -5.844 -2.107 -7.800 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -6.995 -1.360 -9.575 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.287 -2.474 -9.174 1.00 0.00 H new ATOM 839 N THR A 58 -8.084 0.199 -7.295 1.00 0.00 N ATOM 840 CA THR A 58 -8.824 1.345 -6.779 1.00 0.00 C ATOM 841 C THR A 58 -7.887 2.530 -6.564 1.00 0.00 C ATOM 842 O THR A 58 -7.058 2.520 -5.652 1.00 0.00 O ATOM 843 CB THR A 58 -9.529 0.974 -5.468 1.00 0.00 C ATOM 844 OG1 THR A 58 -10.324 -0.187 -5.637 1.00 0.00 O ATOM 845 CG2 THR A 58 -10.431 2.068 -4.935 1.00 0.00 C ATOM 0 H THR A 58 -7.216 0.002 -6.797 1.00 0.00 H new ATOM 0 HA THR A 58 -9.579 1.631 -7.511 1.00 0.00 H new ATOM 0 HB THR A 58 -8.725 0.807 -4.751 1.00 0.00 H new ATOM 0 HG1 THR A 58 -11.090 -0.151 -5.027 1.00 0.00 H new ATOM 0 HG21 THR A 58 -10.896 1.736 -4.007 1.00 0.00 H new ATOM 0 HG22 THR A 58 -9.842 2.965 -4.745 1.00 0.00 H new ATOM 0 HG23 THR A 58 -11.205 2.291 -5.669 1.00 0.00 H new ATOM 853 N LEU A 59 -8.018 3.546 -7.417 1.00 0.00 N ATOM 854 CA LEU A 59 -7.179 4.739 -7.330 1.00 0.00 C ATOM 855 C LEU A 59 -7.427 5.487 -6.023 1.00 0.00 C ATOM 856 O LEU A 59 -8.571 5.638 -5.591 1.00 0.00 O ATOM 857 CB LEU A 59 -7.435 5.671 -8.522 1.00 0.00 C ATOM 858 CG LEU A 59 -8.876 6.175 -8.665 1.00 0.00 C ATOM 859 CD1 LEU A 59 -8.893 7.610 -9.171 1.00 0.00 C ATOM 860 CD2 LEU A 59 -9.676 5.271 -9.596 1.00 0.00 C ATOM 0 H LEU A 59 -8.698 3.566 -8.177 1.00 0.00 H new ATOM 0 HA LEU A 59 -6.138 4.415 -7.353 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -6.773 6.533 -8.436 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -7.159 5.147 -9.437 1.00 0.00 H new ATOM 0 HG LEU A 59 -9.344 6.150 -7.681 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -9.924 7.950 -9.266 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -8.363 8.251 -8.466 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -8.404 7.659 -10.144 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -10.695 5.648 -9.682 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.209 5.259 -10.581 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.697 4.259 -9.191 1.00 0.00 H new ATOM 872 N VAL A 60 -6.347 5.958 -5.400 1.00 0.00 N ATOM 873 CA VAL A 60 -6.450 6.698 -4.144 1.00 0.00 C ATOM 874 C VAL A 60 -6.210 8.194 -4.360 1.00 0.00 C ATOM 875 O VAL A 60 -5.654 8.878 -3.495 1.00 0.00 O ATOM 876 CB VAL A 60 -5.462 6.161 -3.082 1.00 0.00 C ATOM 877 CG1 VAL A 60 -5.863 4.761 -2.640 1.00 0.00 C ATOM 878 CG2 VAL A 60 -4.032 6.175 -3.608 1.00 0.00 C ATOM 0 H VAL A 60 -5.394 5.840 -5.744 1.00 0.00 H new ATOM 0 HA VAL A 60 -7.466 6.553 -3.776 1.00 0.00 H new ATOM 0 HB VAL A 60 -5.504 6.820 -2.215 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -5.157 4.399 -1.893 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -6.864 4.788 -2.210 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -5.856 4.092 -3.500 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -3.358 5.792 -2.841 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -3.965 5.547 -4.496 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.748 7.196 -3.864 1.00 0.00 H new ATOM 888 N THR A 61 -6.644 8.701 -5.516 1.00 0.00 N ATOM 889 CA THR A 61 -6.488 10.116 -5.842 1.00 0.00 C ATOM 890 C THR A 61 -7.561 10.956 -5.139 1.00 0.00 C ATOM 891 O THR A 61 -7.323 12.113 -4.788 1.00 0.00 O ATOM 892 CB THR A 61 -6.550 10.331 -7.363 1.00 0.00 C ATOM 893 OG1 THR A 61 -7.855 10.085 -7.855 1.00 0.00 O ATOM 894 CG2 THR A 61 -5.593 9.446 -8.138 1.00 0.00 C ATOM 0 H THR A 61 -7.106 8.151 -6.240 1.00 0.00 H new ATOM 0 HA THR A 61 -5.510 10.441 -5.487 1.00 0.00 H new ATOM 0 HB THR A 61 -6.260 11.371 -7.515 1.00 0.00 H new ATOM 0 HG1 THR A 61 -7.861 10.183 -8.830 1.00 0.00 H new ATOM 0 HG21 THR A 61 -5.690 9.651 -9.204 1.00 0.00 H new ATOM 0 HG22 THR A 61 -4.570 9.651 -7.821 1.00 0.00 H new ATOM 0 HG23 THR A 61 -5.829 8.399 -7.947 1.00 0.00 H new ATOM 902 N HIS A 62 -8.739 10.361 -4.928 1.00 0.00 N ATOM 903 CA HIS A 62 -9.845 11.044 -4.258 1.00 0.00 C ATOM 904 C HIS A 62 -10.324 10.240 -3.043 1.00 0.00 C ATOM 905 O HIS A 62 -11.524 10.167 -2.764 1.00 0.00 O ATOM 906 CB HIS A 62 -11.002 11.264 -5.239 1.00 0.00 C ATOM 907 CG HIS A 62 -11.828 12.477 -4.933 1.00 0.00 C ATOM 908 ND1 HIS A 62 -12.902 12.458 -4.070 1.00 0.00 N ATOM 909 CD2 HIS A 62 -11.729 13.752 -5.380 1.00 0.00 C ATOM 910 CE1 HIS A 62 -13.432 13.667 -4.002 1.00 0.00 C ATOM 911 NE2 HIS A 62 -12.737 14.471 -4.786 1.00 0.00 N ATOM 0 H HIS A 62 -8.950 9.405 -5.213 1.00 0.00 H new ATOM 0 HA HIS A 62 -9.490 12.013 -3.908 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -10.599 11.354 -6.248 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -11.646 10.385 -5.231 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -10.994 14.132 -6.074 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -14.288 13.949 -3.407 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -12.919 15.465 -4.927 1.00 0.00 H new ATOM 920 N SER A 63 -9.375 9.637 -2.322 1.00 0.00 N ATOM 921 CA SER A 63 -9.690 8.839 -1.140 1.00 0.00 C ATOM 922 C SER A 63 -8.977 9.389 0.097 1.00 0.00 C ATOM 923 O SER A 63 -8.069 10.216 -0.017 1.00 0.00 O ATOM 924 CB SER A 63 -9.291 7.374 -1.363 1.00 0.00 C ATOM 925 OG SER A 63 -9.528 6.974 -2.702 1.00 0.00 O ATOM 0 H SER A 63 -8.380 9.688 -2.539 1.00 0.00 H new ATOM 0 HA SER A 63 -10.766 8.895 -0.973 1.00 0.00 H new ATOM 0 HB2 SER A 63 -8.236 7.242 -1.123 1.00 0.00 H new ATOM 0 HB3 SER A 63 -9.855 6.734 -0.685 1.00 0.00 H new ATOM 0 HG SER A 63 -9.293 6.028 -2.807 1.00 0.00 H new ATOM 931 N ASN A 64 -9.396 8.924 1.274 1.00 0.00 N ATOM 932 CA ASN A 64 -8.801 9.365 2.538 1.00 0.00 C ATOM 933 C ASN A 64 -7.891 8.285 3.126 1.00 0.00 C ATOM 934 O ASN A 64 -7.811 7.173 2.601 1.00 0.00 O ATOM 935 CB ASN A 64 -9.892 9.744 3.550 1.00 0.00 C ATOM 936 CG ASN A 64 -10.995 8.703 3.656 1.00 0.00 C ATOM 937 OD1 ASN A 64 -11.817 8.560 2.752 1.00 0.00 O ATOM 938 ND2 ASN A 64 -11.021 7.971 4.766 1.00 0.00 N ATOM 0 H ASN A 64 -10.146 8.241 1.380 1.00 0.00 H new ATOM 0 HA ASN A 64 -8.196 10.247 2.328 1.00 0.00 H new ATOM 0 HB2 ASN A 64 -9.437 9.884 4.531 1.00 0.00 H new ATOM 0 HB3 ASN A 64 -10.329 10.700 3.263 1.00 0.00 H new ATOM 0 HD21 ASN A 64 -11.741 7.260 4.891 1.00 0.00 H new ATOM 0 HD22 ASN A 64 -10.321 8.121 5.492 1.00 0.00 H new ATOM 945 N HIS A 65 -7.205 8.622 4.220 1.00 0.00 N ATOM 946 CA HIS A 65 -6.296 7.688 4.885 1.00 0.00 C ATOM 947 C HIS A 65 -7.020 6.396 5.272 1.00 0.00 C ATOM 948 O HIS A 65 -6.652 5.313 4.816 1.00 0.00 O ATOM 949 CB HIS A 65 -5.676 8.346 6.123 1.00 0.00 C ATOM 950 CG HIS A 65 -4.910 7.399 6.994 1.00 0.00 C ATOM 951 ND1 HIS A 65 -5.518 6.502 7.847 1.00 0.00 N ATOM 952 CD2 HIS A 65 -3.578 7.208 7.140 1.00 0.00 C ATOM 953 CE1 HIS A 65 -4.598 5.802 8.478 1.00 0.00 C ATOM 954 NE2 HIS A 65 -3.411 6.210 8.068 1.00 0.00 N ATOM 0 H HIS A 65 -7.263 9.538 4.665 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.500 7.430 4.186 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -5.011 9.148 5.802 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -6.468 8.807 6.713 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.793 7.741 6.623 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.783 5.026 9.207 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -2.515 5.843 8.389 1.00 0.00 H new ATOM 963 N LEU A 66 -8.046 6.520 6.118 1.00 0.00 N ATOM 964 CA LEU A 66 -8.824 5.364 6.571 1.00 0.00 C ATOM 965 C LEU A 66 -9.338 4.537 5.389 1.00 0.00 C ATOM 966 O LEU A 66 -9.475 3.319 5.494 1.00 0.00 O ATOM 967 CB LEU A 66 -10.005 5.816 7.439 1.00 0.00 C ATOM 968 CG LEU A 66 -9.918 5.417 8.915 1.00 0.00 C ATOM 969 CD1 LEU A 66 -9.049 6.400 9.688 1.00 0.00 C ATOM 970 CD2 LEU A 66 -11.310 5.334 9.528 1.00 0.00 C ATOM 0 H LEU A 66 -8.358 7.411 6.504 1.00 0.00 H new ATOM 0 HA LEU A 66 -8.160 4.736 7.166 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -10.087 6.901 7.376 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -10.922 5.402 7.020 1.00 0.00 H new ATOM 0 HG LEU A 66 -9.455 4.432 8.977 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -9.001 6.098 10.734 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -8.044 6.408 9.266 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -9.479 7.399 9.618 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -11.229 5.049 10.577 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -11.799 6.305 9.452 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -11.899 4.588 8.994 1.00 0.00 H new ATOM 982 N GLU A 67 -9.615 5.203 4.266 1.00 0.00 N ATOM 983 CA GLU A 67 -10.107 4.520 3.070 1.00 0.00 C ATOM 984 C GLU A 67 -9.069 3.532 2.542 1.00 0.00 C ATOM 985 O GLU A 67 -9.407 2.407 2.168 1.00 0.00 O ATOM 986 CB GLU A 67 -10.456 5.538 1.980 1.00 0.00 C ATOM 987 CG GLU A 67 -11.626 5.119 1.097 1.00 0.00 C ATOM 988 CD GLU A 67 -11.210 4.271 -0.094 1.00 0.00 C ATOM 989 OE1 GLU A 67 -10.028 4.337 -0.500 1.00 0.00 O ATOM 990 OE2 GLU A 67 -12.070 3.539 -0.624 1.00 0.00 O ATOM 0 H GLU A 67 -9.507 6.212 4.161 1.00 0.00 H new ATOM 0 HA GLU A 67 -11.006 3.967 3.343 1.00 0.00 H new ATOM 0 HB2 GLU A 67 -10.692 6.493 2.450 1.00 0.00 H new ATOM 0 HB3 GLU A 67 -9.579 5.699 1.353 1.00 0.00 H new ATOM 0 HG2 GLU A 67 -12.344 4.561 1.698 1.00 0.00 H new ATOM 0 HG3 GLU A 67 -12.138 6.012 0.737 1.00 0.00 H new ATOM 997 N VAL A 68 -7.809 3.960 2.510 1.00 0.00 N ATOM 998 CA VAL A 68 -6.719 3.116 2.023 1.00 0.00 C ATOM 999 C VAL A 68 -6.522 1.896 2.922 1.00 0.00 C ATOM 1000 O VAL A 68 -6.502 0.762 2.443 1.00 0.00 O ATOM 1001 CB VAL A 68 -5.389 3.900 1.928 1.00 0.00 C ATOM 1002 CG1 VAL A 68 -4.312 3.060 1.255 1.00 0.00 C ATOM 1003 CG2 VAL A 68 -5.586 5.217 1.187 1.00 0.00 C ATOM 0 H VAL A 68 -7.517 4.888 2.816 1.00 0.00 H new ATOM 0 HA VAL A 68 -7.002 2.784 1.024 1.00 0.00 H new ATOM 0 HB VAL A 68 -5.059 4.127 2.942 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -3.386 3.632 1.199 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -4.143 2.152 1.834 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -4.635 2.793 0.249 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -4.637 5.750 1.133 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -5.947 5.016 0.178 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -6.315 5.828 1.719 1.00 0.00 H new ATOM 1013 N VAL A 69 -6.374 2.135 4.226 1.00 0.00 N ATOM 1014 CA VAL A 69 -6.176 1.049 5.183 1.00 0.00 C ATOM 1015 C VAL A 69 -7.368 0.088 5.188 1.00 0.00 C ATOM 1016 O VAL A 69 -7.184 -1.130 5.222 1.00 0.00 O ATOM 1017 CB VAL A 69 -5.921 1.583 6.614 1.00 0.00 C ATOM 1018 CG1 VAL A 69 -7.114 2.373 7.132 1.00 0.00 C ATOM 1019 CG2 VAL A 69 -5.575 0.441 7.563 1.00 0.00 C ATOM 0 H VAL A 69 -6.388 3.067 4.641 1.00 0.00 H new ATOM 0 HA VAL A 69 -5.289 0.504 4.861 1.00 0.00 H new ATOM 0 HB VAL A 69 -5.069 2.261 6.568 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -6.902 2.734 8.139 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -7.302 3.222 6.474 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -7.994 1.730 7.155 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -5.400 0.839 8.563 1.00 0.00 H new ATOM 0 HG22 VAL A 69 -6.402 -0.269 7.595 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -4.676 -0.065 7.211 1.00 0.00 H new ATOM 1029 N LYS A 70 -8.584 0.638 5.142 1.00 0.00 N ATOM 1030 CA LYS A 70 -9.795 -0.184 5.132 1.00 0.00 C ATOM 1031 C LYS A 70 -9.827 -1.089 3.901 1.00 0.00 C ATOM 1032 O LYS A 70 -10.202 -2.257 3.995 1.00 0.00 O ATOM 1033 CB LYS A 70 -11.050 0.697 5.170 1.00 0.00 C ATOM 1034 CG LYS A 70 -12.265 0.006 5.776 1.00 0.00 C ATOM 1035 CD LYS A 70 -12.566 0.517 7.178 1.00 0.00 C ATOM 1036 CE LYS A 70 -11.417 0.238 8.136 1.00 0.00 C ATOM 1037 NZ LYS A 70 -11.830 0.379 9.561 1.00 0.00 N ATOM 0 H LYS A 70 -8.755 1.643 5.111 1.00 0.00 H new ATOM 0 HA LYS A 70 -9.781 -0.811 6.024 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.833 1.599 5.742 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -11.292 1.014 4.155 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.132 0.169 5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -12.092 -1.070 5.811 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.757 1.589 7.141 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -13.474 0.044 7.551 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -11.040 -0.771 7.966 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -10.596 0.924 7.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -11.018 0.180 10.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -12.165 1.349 9.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -12.596 -0.294 9.769 1.00 0.00 H new ATOM 1051 N LEU A 71 -9.431 -0.544 2.749 1.00 0.00 N ATOM 1052 CA LEU A 71 -9.415 -1.310 1.503 1.00 0.00 C ATOM 1053 C LEU A 71 -8.358 -2.412 1.546 1.00 0.00 C ATOM 1054 O LEU A 71 -8.641 -3.561 1.206 1.00 0.00 O ATOM 1055 CB LEU A 71 -9.160 -0.388 0.305 1.00 0.00 C ATOM 1056 CG LEU A 71 -10.179 -0.504 -0.831 1.00 0.00 C ATOM 1057 CD1 LEU A 71 -11.297 0.513 -0.654 1.00 0.00 C ATOM 1058 CD2 LEU A 71 -9.499 -0.326 -2.182 1.00 0.00 C ATOM 0 H LEU A 71 -9.118 0.422 2.654 1.00 0.00 H new ATOM 0 HA LEU A 71 -10.394 -1.776 1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -9.147 0.644 0.657 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -8.168 -0.602 -0.094 1.00 0.00 H new ATOM 0 HG LEU A 71 -10.617 -1.502 -0.798 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -12.011 0.415 -1.472 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -11.804 0.335 0.294 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -10.878 1.519 -0.658 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -10.240 -0.412 -2.977 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -9.031 0.657 -2.227 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -8.738 -1.096 -2.311 1.00 0.00 H new ATOM 1070 N ILE A 72 -7.142 -2.058 1.967 1.00 0.00 N ATOM 1071 CA ILE A 72 -6.051 -3.029 2.052 1.00 0.00 C ATOM 1072 C ILE A 72 -6.356 -4.096 3.103 1.00 0.00 C ATOM 1073 O ILE A 72 -6.127 -5.284 2.875 1.00 0.00 O ATOM 1074 CB ILE A 72 -4.697 -2.357 2.386 1.00 0.00 C ATOM 1075 CG1 ILE A 72 -4.404 -1.211 1.412 1.00 0.00 C ATOM 1076 CG2 ILE A 72 -3.566 -3.379 2.351 1.00 0.00 C ATOM 1077 CD1 ILE A 72 -3.481 -0.153 1.980 1.00 0.00 C ATOM 0 H ILE A 72 -6.890 -1.112 2.253 1.00 0.00 H new ATOM 0 HA ILE A 72 -5.969 -3.494 1.069 1.00 0.00 H new ATOM 0 HB ILE A 72 -4.764 -1.946 3.393 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -3.959 -1.621 0.505 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -5.344 -0.743 1.122 1.00 0.00 H new ATOM 0 HG21 ILE A 72 -2.623 -2.886 2.588 1.00 0.00 H new ATOM 0 HG22 ILE A 72 -3.761 -4.162 3.083 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -3.505 -3.820 1.356 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -3.319 0.626 1.235 1.00 0.00 H new ATOM 0 HD12 ILE A 72 -3.933 0.285 2.870 1.00 0.00 H new ATOM 0 HD13 ILE A 72 -2.526 -0.607 2.244 1.00 0.00 H new ATOM 1089 N LYS A 73 -6.879 -3.663 4.250 1.00 0.00 N ATOM 1090 CA LYS A 73 -7.221 -4.586 5.331 1.00 0.00 C ATOM 1091 C LYS A 73 -8.394 -5.489 4.944 1.00 0.00 C ATOM 1092 O LYS A 73 -8.503 -6.613 5.435 1.00 0.00 O ATOM 1093 CB LYS A 73 -7.553 -3.817 6.611 1.00 0.00 C ATOM 1094 CG LYS A 73 -7.113 -4.532 7.879 1.00 0.00 C ATOM 1095 CD LYS A 73 -6.653 -3.550 8.946 1.00 0.00 C ATOM 1096 CE LYS A 73 -5.309 -2.923 8.592 1.00 0.00 C ATOM 1097 NZ LYS A 73 -4.229 -3.943 8.477 1.00 0.00 N ATOM 0 H LYS A 73 -7.074 -2.683 4.454 1.00 0.00 H new ATOM 0 HA LYS A 73 -6.351 -5.217 5.512 1.00 0.00 H new ATOM 0 HB2 LYS A 73 -7.076 -2.838 6.571 1.00 0.00 H new ATOM 0 HB3 LYS A 73 -8.629 -3.646 6.654 1.00 0.00 H new ATOM 0 HG2 LYS A 73 -7.939 -5.129 8.265 1.00 0.00 H new ATOM 0 HG3 LYS A 73 -6.302 -5.222 7.645 1.00 0.00 H new ATOM 0 HD2 LYS A 73 -7.400 -2.766 9.066 1.00 0.00 H new ATOM 0 HD3 LYS A 73 -6.574 -4.064 9.904 1.00 0.00 H new ATOM 0 HE2 LYS A 73 -5.398 -2.382 7.650 1.00 0.00 H new ATOM 0 HE3 LYS A 73 -5.038 -2.193 9.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 -3.312 -3.503 8.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 -4.408 -4.716 9.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 -4.212 -4.323 7.509 1.00 0.00 H new ATOM 1111 N SER A 74 -9.267 -4.992 4.063 1.00 0.00 N ATOM 1112 CA SER A 74 -10.426 -5.762 3.615 1.00 0.00 C ATOM 1113 C SER A 74 -10.012 -6.838 2.610 1.00 0.00 C ATOM 1114 O SER A 74 -10.350 -6.765 1.426 1.00 0.00 O ATOM 1115 CB SER A 74 -11.476 -4.837 2.994 1.00 0.00 C ATOM 1116 OG SER A 74 -12.389 -4.372 3.974 1.00 0.00 O ATOM 0 H SER A 74 -9.192 -4.063 3.648 1.00 0.00 H new ATOM 0 HA SER A 74 -10.861 -6.254 4.485 1.00 0.00 H new ATOM 0 HB2 SER A 74 -10.983 -3.988 2.520 1.00 0.00 H new ATOM 0 HB3 SER A 74 -12.017 -5.369 2.212 1.00 0.00 H new ATOM 0 HG SER A 74 -12.057 -3.534 4.359 1.00 0.00 H new ATOM 1122 N GLY A 75 -9.272 -7.834 3.094 1.00 0.00 N ATOM 1123 CA GLY A 75 -8.816 -8.914 2.236 1.00 0.00 C ATOM 1124 C GLY A 75 -7.431 -9.407 2.617 1.00 0.00 C ATOM 1125 O GLY A 75 -6.618 -8.641 3.142 1.00 0.00 O ATOM 0 H GLY A 75 -8.980 -7.911 4.068 1.00 0.00 H new ATOM 0 HA2 GLY A 75 -9.522 -9.742 2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 75 -8.806 -8.573 1.201 1.00 0.00 H new ATOM 1129 N SER A 76 -7.159 -10.684 2.354 1.00 0.00 N ATOM 1130 CA SER A 76 -5.859 -11.275 2.674 1.00 0.00 C ATOM 1131 C SER A 76 -4.757 -10.665 1.812 1.00 0.00 C ATOM 1132 O SER A 76 -3.748 -10.184 2.330 1.00 0.00 O ATOM 1133 CB SER A 76 -5.896 -12.794 2.474 1.00 0.00 C ATOM 1134 OG SER A 76 -7.193 -13.313 2.720 1.00 0.00 O ATOM 0 H SER A 76 -7.820 -11.329 1.921 1.00 0.00 H new ATOM 0 HA SER A 76 -5.641 -11.060 3.720 1.00 0.00 H new ATOM 0 HB2 SER A 76 -5.592 -13.037 1.456 1.00 0.00 H new ATOM 0 HB3 SER A 76 -5.179 -13.269 3.143 1.00 0.00 H new ATOM 0 HG SER A 76 -7.705 -13.324 1.884 1.00 0.00 H new ATOM 1140 N TYR A 77 -4.962 -10.685 0.496 1.00 0.00 N ATOM 1141 CA TYR A 77 -3.992 -10.128 -0.440 1.00 0.00 C ATOM 1142 C TYR A 77 -4.664 -9.141 -1.394 1.00 0.00 C ATOM 1143 O TYR A 77 -5.876 -9.205 -1.616 1.00 0.00 O ATOM 1144 CB TYR A 77 -3.302 -11.246 -1.230 1.00 0.00 C ATOM 1145 CG TYR A 77 -4.219 -11.984 -2.176 1.00 0.00 C ATOM 1146 CD1 TYR A 77 -5.103 -12.946 -1.707 1.00 0.00 C ATOM 1147 CD2 TYR A 77 -4.205 -11.714 -3.538 1.00 0.00 C ATOM 1148 CE1 TYR A 77 -5.943 -13.621 -2.567 1.00 0.00 C ATOM 1149 CE2 TYR A 77 -5.043 -12.383 -4.404 1.00 0.00 C ATOM 1150 CZ TYR A 77 -5.912 -13.336 -3.916 1.00 0.00 C ATOM 1151 OH TYR A 77 -6.751 -14.004 -4.778 1.00 0.00 O ATOM 0 H TYR A 77 -5.792 -11.082 0.055 1.00 0.00 H new ATOM 0 HA TYR A 77 -3.237 -9.591 0.134 1.00 0.00 H new ATOM 0 HB2 TYR A 77 -2.477 -10.819 -1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 77 -2.870 -11.959 -0.528 1.00 0.00 H new ATOM 0 HD1 TYR A 77 -5.133 -13.169 -0.651 1.00 0.00 H new ATOM 0 HD2 TYR A 77 -3.527 -10.968 -3.925 1.00 0.00 H new ATOM 0 HE1 TYR A 77 -6.622 -14.369 -2.186 1.00 0.00 H new ATOM 0 HE2 TYR A 77 -5.019 -12.162 -5.461 1.00 0.00 H new ATOM 0 HH TYR A 77 -6.603 -13.684 -5.692 1.00 0.00 H new ATOM 1161 N VAL A 78 -3.872 -8.223 -1.948 1.00 0.00 N ATOM 1162 CA VAL A 78 -4.393 -7.212 -2.870 1.00 0.00 C ATOM 1163 C VAL A 78 -3.339 -6.789 -3.895 1.00 0.00 C ATOM 1164 O VAL A 78 -2.143 -6.791 -3.605 1.00 0.00 O ATOM 1165 CB VAL A 78 -4.876 -5.955 -2.114 1.00 0.00 C ATOM 1166 CG1 VAL A 78 -6.204 -6.218 -1.418 1.00 0.00 C ATOM 1167 CG2 VAL A 78 -3.825 -5.491 -1.116 1.00 0.00 C ATOM 0 H VAL A 78 -2.869 -8.158 -1.775 1.00 0.00 H new ATOM 0 HA VAL A 78 -5.235 -7.672 -3.387 1.00 0.00 H new ATOM 0 HB VAL A 78 -5.029 -5.159 -2.842 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -6.524 -5.318 -0.892 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -6.955 -6.492 -2.159 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -6.085 -7.033 -0.704 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -4.185 -4.604 -0.594 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -3.634 -6.285 -0.394 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -2.902 -5.251 -1.644 1.00 0.00 H new ATOM 1177 N ALA A 79 -3.798 -6.414 -5.091 1.00 0.00 N ATOM 1178 CA ALA A 79 -2.893 -5.972 -6.153 1.00 0.00 C ATOM 1179 C ALA A 79 -2.876 -4.451 -6.241 1.00 0.00 C ATOM 1180 O ALA A 79 -3.866 -3.834 -6.630 1.00 0.00 O ATOM 1181 CB ALA A 79 -3.308 -6.574 -7.485 1.00 0.00 C ATOM 0 H ALA A 79 -4.785 -6.408 -5.347 1.00 0.00 H new ATOM 0 HA ALA A 79 -1.886 -6.315 -5.914 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -2.626 -6.236 -8.265 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -3.274 -7.661 -7.419 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -4.322 -6.257 -7.728 1.00 0.00 H new ATOM 1187 N LEU A 80 -1.749 -3.851 -5.869 1.00 0.00 N ATOM 1188 CA LEU A 80 -1.611 -2.398 -5.888 1.00 0.00 C ATOM 1189 C LEU A 80 -0.696 -1.929 -7.016 1.00 0.00 C ATOM 1190 O LEU A 80 0.414 -2.437 -7.181 1.00 0.00 O ATOM 1191 CB LEU A 80 -1.068 -1.906 -4.541 1.00 0.00 C ATOM 1192 CG LEU A 80 -1.853 -2.369 -3.307 1.00 0.00 C ATOM 1193 CD1 LEU A 80 -1.539 -3.822 -2.983 1.00 0.00 C ATOM 1194 CD2 LEU A 80 -1.541 -1.481 -2.112 1.00 0.00 C ATOM 0 H LEU A 80 -0.918 -4.349 -5.551 1.00 0.00 H new ATOM 0 HA LEU A 80 -2.600 -1.975 -6.063 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -0.036 -2.241 -4.441 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -1.050 -0.816 -4.552 1.00 0.00 H new ATOM 0 HG LEU A 80 -2.917 -2.289 -3.531 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -2.106 -4.130 -2.105 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -1.812 -4.451 -3.830 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -0.473 -3.928 -2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -2.107 -1.824 -1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -0.475 -1.529 -1.891 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -1.818 -0.452 -2.341 1.00 0.00 H new ATOM 1206 N THR A 81 -1.165 -0.941 -7.776 1.00 0.00 N ATOM 1207 CA THR A 81 -0.387 -0.381 -8.875 1.00 0.00 C ATOM 1208 C THR A 81 0.538 0.714 -8.352 1.00 0.00 C ATOM 1209 O THR A 81 0.074 1.741 -7.846 1.00 0.00 O ATOM 1210 CB THR A 81 -1.310 0.184 -9.958 1.00 0.00 C ATOM 1211 OG1 THR A 81 -2.198 -0.814 -10.431 1.00 0.00 O ATOM 1212 CG2 THR A 81 -0.564 0.739 -11.152 1.00 0.00 C ATOM 0 H THR A 81 -2.082 -0.512 -7.649 1.00 0.00 H new ATOM 0 HA THR A 81 0.213 -1.177 -9.316 1.00 0.00 H new ATOM 0 HB THR A 81 -1.852 0.999 -9.479 1.00 0.00 H new ATOM 0 HG1 THR A 81 -1.688 -1.520 -10.880 1.00 0.00 H new ATOM 0 HG21 THR A 81 -1.278 1.123 -11.881 1.00 0.00 H new ATOM 0 HG22 THR A 81 0.093 1.546 -10.828 1.00 0.00 H new ATOM 0 HG23 THR A 81 0.031 -0.052 -11.609 1.00 0.00 H new ATOM 1220 N VAL A 82 1.846 0.481 -8.462 1.00 0.00 N ATOM 1221 CA VAL A 82 2.840 1.438 -7.987 1.00 0.00 C ATOM 1222 C VAL A 82 3.801 1.864 -9.098 1.00 0.00 C ATOM 1223 O VAL A 82 3.738 1.358 -10.219 1.00 0.00 O ATOM 1224 CB VAL A 82 3.651 0.857 -6.805 1.00 0.00 C ATOM 1225 CG1 VAL A 82 2.720 0.358 -5.709 1.00 0.00 C ATOM 1226 CG2 VAL A 82 4.568 -0.264 -7.275 1.00 0.00 C ATOM 0 H VAL A 82 2.240 -0.364 -8.877 1.00 0.00 H new ATOM 0 HA VAL A 82 2.290 2.317 -7.651 1.00 0.00 H new ATOM 0 HB VAL A 82 4.270 1.655 -6.396 1.00 0.00 H new ATOM 0 HG11 VAL A 82 3.310 -0.047 -4.887 1.00 0.00 H new ATOM 0 HG12 VAL A 82 2.110 1.185 -5.345 1.00 0.00 H new ATOM 0 HG13 VAL A 82 2.072 -0.422 -6.109 1.00 0.00 H new ATOM 0 HG21 VAL A 82 5.128 -0.656 -6.426 1.00 0.00 H new ATOM 0 HG22 VAL A 82 3.971 -1.062 -7.716 1.00 0.00 H new ATOM 0 HG23 VAL A 82 5.263 0.123 -8.020 1.00 0.00 H new ATOM 1236 N GLN A 83 4.689 2.803 -8.772 1.00 0.00 N ATOM 1237 CA GLN A 83 5.667 3.310 -9.728 1.00 0.00 C ATOM 1238 C GLN A 83 7.034 3.476 -9.064 1.00 0.00 C ATOM 1239 O GLN A 83 7.122 3.714 -7.856 1.00 0.00 O ATOM 1240 CB GLN A 83 5.197 4.649 -10.303 1.00 0.00 C ATOM 1241 CG GLN A 83 5.634 4.887 -11.741 1.00 0.00 C ATOM 1242 CD GLN A 83 4.724 5.852 -12.482 1.00 0.00 C ATOM 1243 OE1 GLN A 83 4.304 5.584 -13.606 1.00 0.00 O ATOM 1244 NE2 GLN A 83 4.417 6.986 -11.858 1.00 0.00 N ATOM 0 H GLN A 83 4.749 3.229 -7.847 1.00 0.00 H new ATOM 0 HA GLN A 83 5.762 2.588 -10.539 1.00 0.00 H new ATOM 0 HB2 GLN A 83 4.109 4.694 -10.251 1.00 0.00 H new ATOM 0 HB3 GLN A 83 5.579 5.456 -9.678 1.00 0.00 H new ATOM 0 HG2 GLN A 83 6.652 5.278 -11.747 1.00 0.00 H new ATOM 0 HG3 GLN A 83 5.655 3.935 -12.272 1.00 0.00 H new ATOM 0 HE21 GLN A 83 4.786 7.171 -10.925 1.00 0.00 H new ATOM 0 HE22 GLN A 83 3.813 7.671 -12.312 1.00 0.00 H new ATOM 1253 N GLY A 84 8.095 3.344 -9.860 1.00 0.00 N ATOM 1254 CA GLY A 84 9.443 3.478 -9.335 1.00 0.00 C ATOM 1255 C GLY A 84 10.370 4.242 -10.266 1.00 0.00 C ATOM 1256 O GLY A 84 10.035 4.488 -11.427 1.00 0.00 O ATOM 0 H GLY A 84 8.043 3.147 -10.859 1.00 0.00 H new ATOM 0 HA2 GLY A 84 9.403 3.988 -8.372 1.00 0.00 H new ATOM 0 HA3 GLY A 84 9.856 2.486 -9.153 1.00 0.00 H new ATOM 1379 N LYS B 93 -1.273 12.345 5.229 1.00 0.00 N ATOM 1380 CA LYS B 93 -1.735 11.021 5.650 1.00 0.00 C ATOM 1381 C LYS B 93 -0.595 10.004 5.639 1.00 0.00 C ATOM 1382 O LYS B 93 0.162 9.915 4.671 1.00 0.00 O ATOM 1383 CB LYS B 93 -2.882 10.536 4.754 1.00 0.00 C ATOM 1384 CG LYS B 93 -2.596 10.637 3.262 1.00 0.00 C ATOM 1385 CD LYS B 93 -3.324 9.556 2.478 1.00 0.00 C ATOM 1386 CE LYS B 93 -2.427 8.355 2.218 1.00 0.00 C ATOM 1387 NZ LYS B 93 -2.819 7.172 3.036 1.00 0.00 N ATOM 0 HA LYS B 93 -2.101 11.111 6.673 1.00 0.00 H new ATOM 0 HB2 LYS B 93 -3.106 9.498 5.000 1.00 0.00 H new ATOM 0 HB3 LYS B 93 -3.776 11.117 4.981 1.00 0.00 H new ATOM 0 HG2 LYS B 93 -2.900 11.618 2.898 1.00 0.00 H new ATOM 0 HG3 LYS B 93 -1.523 10.552 3.090 1.00 0.00 H new ATOM 0 HD2 LYS B 93 -4.208 9.238 3.030 1.00 0.00 H new ATOM 0 HD3 LYS B 93 -3.671 9.965 1.529 1.00 0.00 H new ATOM 0 HE2 LYS B 93 -2.470 8.094 1.161 1.00 0.00 H new ATOM 0 HE3 LYS B 93 -1.393 8.621 2.439 1.00 0.00 H new ATOM 0 HZ1 LYS B 93 -2.181 6.378 2.826 1.00 0.00 H new ATOM 0 HZ2 LYS B 93 -2.754 7.411 4.046 1.00 0.00 H new ATOM 0 HZ3 LYS B 93 -3.796 6.900 2.807 1.00 0.00 H new ATOM 1401 N VAL B 94 -0.485 9.242 6.726 1.00 0.00 N ATOM 1402 CA VAL B 94 0.559 8.229 6.856 1.00 0.00 C ATOM 1403 C VAL B 94 0.015 6.957 7.510 1.00 0.00 C ATOM 1404 O VAL B 94 -0.746 7.022 8.480 1.00 0.00 O ATOM 1405 CB VAL B 94 1.755 8.763 7.676 1.00 0.00 C ATOM 1406 CG1 VAL B 94 1.323 9.137 9.089 1.00 0.00 C ATOM 1407 CG2 VAL B 94 2.887 7.744 7.707 1.00 0.00 C ATOM 0 H VAL B 94 -1.108 9.308 7.531 1.00 0.00 H new ATOM 0 HA VAL B 94 0.902 7.988 5.850 1.00 0.00 H new ATOM 0 HB VAL B 94 2.124 9.665 7.187 1.00 0.00 H new ATOM 0 HG11 VAL B 94 2.183 9.510 9.646 1.00 0.00 H new ATOM 0 HG12 VAL B 94 0.557 9.911 9.042 1.00 0.00 H new ATOM 0 HG13 VAL B 94 0.920 8.258 9.591 1.00 0.00 H new ATOM 0 HG21 VAL B 94 3.718 8.141 8.290 1.00 0.00 H new ATOM 0 HG22 VAL B 94 2.532 6.820 8.164 1.00 0.00 H new ATOM 0 HG23 VAL B 94 3.221 7.541 6.690 1.00 0.00 H new ATOM 1417 N THR B 95 0.406 5.804 6.971 1.00 0.00 N ATOM 1418 CA THR B 95 -0.042 4.515 7.494 1.00 0.00 C ATOM 1419 C THR B 95 1.133 3.548 7.643 1.00 0.00 C ATOM 1420 O THR B 95 2.069 3.565 6.842 1.00 0.00 O ATOM 1421 CB THR B 95 -1.107 3.903 6.574 1.00 0.00 C ATOM 1422 OG1 THR B 95 -1.916 4.911 5.985 1.00 0.00 O ATOM 1423 CG2 THR B 95 -2.027 2.934 7.290 1.00 0.00 C ATOM 0 H THR B 95 1.034 5.736 6.170 1.00 0.00 H new ATOM 0 HA THR B 95 -0.478 4.686 8.478 1.00 0.00 H new ATOM 0 HB THR B 95 -0.548 3.359 5.813 1.00 0.00 H new ATOM 0 HG1 THR B 95 -2.585 4.495 5.403 1.00 0.00 H new ATOM 0 HG21 THR B 95 -2.757 2.536 6.585 1.00 0.00 H new ATOM 0 HG22 THR B 95 -1.440 2.115 7.705 1.00 0.00 H new ATOM 0 HG23 THR B 95 -2.546 3.453 8.095 1.00 0.00 H new ATOM 1431 N ASP B 96 1.070 2.698 8.668 1.00 0.00 N ATOM 1432 CA ASP B 96 2.119 1.710 8.925 1.00 0.00 C ATOM 1433 C ASP B 96 1.499 0.347 9.220 1.00 0.00 C ATOM 1434 O ASP B 96 0.607 0.232 10.065 1.00 0.00 O ATOM 1435 CB ASP B 96 2.999 2.159 10.101 1.00 0.00 C ATOM 1436 CG ASP B 96 4.382 1.527 10.089 1.00 0.00 C ATOM 1437 OD1 ASP B 96 4.532 0.415 9.538 1.00 0.00 O ATOM 1438 OD2 ASP B 96 5.320 2.147 10.634 1.00 0.00 O ATOM 0 H ASP B 96 0.300 2.674 9.337 1.00 0.00 H new ATOM 0 HA ASP B 96 2.743 1.626 8.036 1.00 0.00 H new ATOM 0 HB2 ASP B 96 3.102 3.244 10.076 1.00 0.00 H new ATOM 0 HB3 ASP B 96 2.500 1.908 11.037 1.00 0.00 H new ATOM 1443 N LEU B 97 1.971 -0.684 8.519 1.00 0.00 N ATOM 1444 CA LEU B 97 1.456 -2.037 8.706 1.00 0.00 C ATOM 1445 C LEU B 97 2.599 -3.023 8.961 1.00 0.00 C ATOM 1446 O LEU B 97 3.072 -3.084 10.114 1.00 0.00 O ATOM 1447 CB LEU B 97 0.632 -2.463 7.483 1.00 0.00 C ATOM 1448 CG LEU B 97 -0.878 -2.534 7.715 1.00 0.00 C ATOM 1449 CD1 LEU B 97 -1.519 -1.169 7.508 1.00 0.00 C ATOM 1450 CD2 LEU B 97 -1.507 -3.569 6.793 1.00 0.00 C ATOM 1451 OXT LEU B 97 3.011 -3.725 8.013 1.00 0.00 O ATOM 0 H LEU B 97 2.708 -0.607 7.818 1.00 0.00 H new ATOM 0 HA LEU B 97 0.807 -2.043 9.581 1.00 0.00 H new ATOM 0 HB2 LEU B 97 0.827 -1.763 6.670 1.00 0.00 H new ATOM 0 HB3 LEU B 97 0.980 -3.441 7.152 1.00 0.00 H new ATOM 0 HG LEU B 97 -1.055 -2.838 8.747 1.00 0.00 H new ATOM 0 HD11 LEU B 97 -2.593 -1.242 7.678 1.00 0.00 H new ATOM 0 HD12 LEU B 97 -1.088 -0.455 8.210 1.00 0.00 H new ATOM 0 HD13 LEU B 97 -1.335 -0.832 6.488 1.00 0.00 H new ATOM 0 HD21 LEU B 97 -2.582 -3.608 6.970 1.00 0.00 H new ATOM 0 HD22 LEU B 97 -1.320 -3.293 5.755 1.00 0.00 H new ATOM 0 HD23 LEU B 97 -1.071 -4.548 6.993 1.00 0.00 H new