USER MOD reduce.3.24.130724 H: found=0, std=0, add=548, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 545 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 29 HIS : no HE2:sc= -0.48 K(o=0.26,f=-3.5!) USER MOD Set 1.2: A 61 THR OG1 : rot 165:sc= 0.738 USER MOD Set 2.1: A 45 HIS : no HE2:sc= -0.559 K(o=0.53,f=-14!) USER MOD Set 2.2: A 47 LYS NZ :NH3+ 155:sc= 1.08 (180deg=0) USER MOD Set 3.1: A 27 THR OG1 : rot 80:sc= 0.744 USER MOD Set 3.2: A 35 CYS SG : rot 54:sc= -0.164 USER MOD Set 4.1: A 15 CYS SG : rot 98:sc= 1.33 USER MOD Set 4.2: A 17 SER OG : rot 180:sc= 0.964 USER MOD Set 4.3: A 18 CYS SG : rot 98:sc= 0.331 USER MOD Single : A 13 MET CE :methyl -173:sc=-0.00796 (180deg=-0.0349) USER MOD Single : A 14 THR OG1 : rot -43:sc= 0.914 USER MOD Single : A 20 HIS : no HD1:sc= -0.417 X(o=-0.42,f=0.005) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 112:sc= 0.601 USER MOD Single : A 41 THR OG1 : rot -24:sc= 0.966 USER MOD Single : A 42 ASN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 43 LYS NZ :NH3+ -173:sc= 1.1 (180deg=0.892) USER MOD Single : A 48 TYR OH : rot 167:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 0.398 K(o=0.4,f=-15!) USER MOD Single : A 64 SER OG : rot -29:sc= 0.222 USER MOD Single : A 70 SER OG : rot 2:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 39 N GLY A 4 5.498 3.706 -11.960 1.00 1.13 N ATOM 40 CA GLY A 4 5.584 3.332 -10.560 1.00 1.30 C ATOM 41 C GLY A 4 4.368 2.514 -10.131 1.00 1.07 C ATOM 42 O GLY A 4 3.488 3.008 -9.430 1.00 1.58 O ATOM 0 HA2 GLY A 4 6.492 2.754 -10.390 1.00 1.30 H new ATOM 0 HA3 GLY A 4 5.657 4.229 -9.945 1.00 1.30 H new ATOM 46 N VAL A 5 4.331 1.241 -10.518 1.00 0.71 N ATOM 47 CA VAL A 5 3.494 0.251 -9.857 1.00 0.68 C ATOM 48 C VAL A 5 4.231 -0.214 -8.598 1.00 0.76 C ATOM 49 O VAL A 5 5.451 -0.374 -8.619 1.00 1.13 O ATOM 50 CB VAL A 5 3.145 -0.912 -10.806 1.00 0.80 C ATOM 51 CG1 VAL A 5 2.461 -0.397 -12.079 1.00 2.06 C ATOM 52 CG2 VAL A 5 4.358 -1.763 -11.203 1.00 2.32 C ATOM 0 H VAL A 5 4.879 0.871 -11.295 1.00 0.71 H new ATOM 0 HA VAL A 5 2.537 0.687 -9.571 1.00 0.68 H new ATOM 0 HB VAL A 5 2.464 -1.550 -10.243 1.00 0.80 H new ATOM 0 HG11 VAL A 5 2.226 -1.238 -12.731 1.00 2.06 H new ATOM 0 HG12 VAL A 5 1.541 0.124 -11.813 1.00 2.06 H new ATOM 0 HG13 VAL A 5 3.129 0.289 -12.599 1.00 2.06 H new ATOM 0 HG21 VAL A 5 4.038 -2.562 -11.871 1.00 2.32 H new ATOM 0 HG22 VAL A 5 5.091 -1.137 -11.711 1.00 2.32 H new ATOM 0 HG23 VAL A 5 4.807 -2.195 -10.309 1.00 2.32 H new ATOM 62 N LEU A 6 3.508 -0.417 -7.498 1.00 0.65 N ATOM 63 CA LEU A 6 4.032 -1.027 -6.288 1.00 0.71 C ATOM 64 C LEU A 6 2.983 -2.000 -5.778 1.00 0.59 C ATOM 65 O LEU A 6 2.081 -1.648 -5.015 1.00 0.72 O ATOM 66 CB LEU A 6 4.411 0.038 -5.253 1.00 0.89 C ATOM 67 CG LEU A 6 5.070 -0.536 -3.988 1.00 1.22 C ATOM 68 CD1 LEU A 6 6.474 -1.086 -4.272 1.00 1.66 C ATOM 69 CD2 LEU A 6 5.170 0.576 -2.940 1.00 2.15 C ATOM 0 H LEU A 6 2.525 -0.156 -7.426 1.00 0.65 H new ATOM 0 HA LEU A 6 4.954 -1.571 -6.492 1.00 0.71 H new ATOM 0 HB2 LEU A 6 5.092 0.754 -5.714 1.00 0.89 H new ATOM 0 HB3 LEU A 6 3.515 0.589 -4.967 1.00 0.89 H new ATOM 0 HG LEU A 6 4.456 -1.361 -3.628 1.00 1.22 H new ATOM 0 HD11 LEU A 6 6.903 -1.482 -3.351 1.00 1.66 H new ATOM 0 HD12 LEU A 6 6.410 -1.882 -5.014 1.00 1.66 H new ATOM 0 HD13 LEU A 6 7.108 -0.286 -4.653 1.00 1.66 H new ATOM 0 HD21 LEU A 6 5.636 0.183 -2.036 1.00 2.15 H new ATOM 0 HD22 LEU A 6 5.774 1.394 -3.334 1.00 2.15 H new ATOM 0 HD23 LEU A 6 4.172 0.944 -2.703 1.00 2.15 H new ATOM 81 N GLU A 7 3.126 -3.241 -6.229 1.00 0.65 N ATOM 82 CA GLU A 7 2.332 -4.351 -5.771 1.00 0.70 C ATOM 83 C GLU A 7 3.047 -4.927 -4.548 1.00 0.71 C ATOM 84 O GLU A 7 4.184 -5.394 -4.660 1.00 0.84 O ATOM 85 CB GLU A 7 2.206 -5.359 -6.922 1.00 0.97 C ATOM 86 CG GLU A 7 0.776 -5.893 -7.029 1.00 0.91 C ATOM 87 CD GLU A 7 -0.199 -4.965 -7.719 1.00 1.22 C ATOM 88 OE1 GLU A 7 0.177 -3.813 -8.009 1.00 2.55 O ATOM 89 OE2 GLU A 7 -1.317 -5.473 -7.981 1.00 2.20 O ATOM 0 H GLU A 7 3.814 -3.498 -6.937 1.00 0.65 H new ATOM 0 HA GLU A 7 1.320 -4.068 -5.481 1.00 0.70 H new ATOM 0 HB2 GLU A 7 2.491 -4.883 -7.860 1.00 0.97 H new ATOM 0 HB3 GLU A 7 2.896 -6.187 -6.762 1.00 0.97 H new ATOM 0 HG2 GLU A 7 0.797 -6.841 -7.567 1.00 0.91 H new ATOM 0 HG3 GLU A 7 0.406 -6.104 -6.026 1.00 0.91 H new ATOM 96 N LEU A 8 2.410 -4.877 -3.374 1.00 0.68 N ATOM 97 CA LEU A 8 2.954 -5.493 -2.172 1.00 0.73 C ATOM 98 C LEU A 8 1.948 -6.462 -1.567 1.00 0.63 C ATOM 99 O LEU A 8 0.749 -6.195 -1.596 1.00 0.62 O ATOM 100 CB LEU A 8 3.575 -4.459 -1.202 1.00 0.85 C ATOM 101 CG LEU A 8 2.738 -3.399 -0.471 1.00 0.91 C ATOM 102 CD1 LEU A 8 2.241 -2.279 -1.385 1.00 2.23 C ATOM 103 CD2 LEU A 8 1.627 -3.989 0.395 1.00 2.96 C ATOM 0 H LEU A 8 1.513 -4.412 -3.236 1.00 0.68 H new ATOM 0 HA LEU A 8 3.812 -6.109 -2.441 1.00 0.73 H new ATOM 0 HB2 LEU A 8 4.096 -5.029 -0.432 1.00 0.85 H new ATOM 0 HB3 LEU A 8 4.334 -3.919 -1.768 1.00 0.85 H new ATOM 0 HG LEU A 8 3.434 -2.928 0.224 1.00 0.91 H new ATOM 0 HD11 LEU A 8 1.657 -1.566 -0.803 1.00 2.23 H new ATOM 0 HD12 LEU A 8 3.094 -1.769 -1.833 1.00 2.23 H new ATOM 0 HD13 LEU A 8 1.617 -2.702 -2.172 1.00 2.23 H new ATOM 0 HD21 LEU A 8 1.077 -3.183 0.881 1.00 2.96 H new ATOM 0 HD22 LEU A 8 0.946 -4.567 -0.230 1.00 2.96 H new ATOM 0 HD23 LEU A 8 2.063 -4.639 1.153 1.00 2.96 H new ATOM 115 N VAL A 9 2.424 -7.607 -1.065 1.00 0.66 N ATOM 116 CA VAL A 9 1.603 -8.479 -0.240 1.00 0.67 C ATOM 117 C VAL A 9 1.593 -7.879 1.163 1.00 0.66 C ATOM 118 O VAL A 9 2.607 -7.337 1.605 1.00 0.73 O ATOM 119 CB VAL A 9 2.059 -9.948 -0.322 1.00 0.83 C ATOM 120 CG1 VAL A 9 3.363 -10.255 0.417 1.00 1.66 C ATOM 121 CG2 VAL A 9 0.965 -10.895 0.187 1.00 1.50 C ATOM 0 H VAL A 9 3.374 -7.945 -1.220 1.00 0.66 H new ATOM 0 HA VAL A 9 0.575 -8.526 -0.600 1.00 0.67 H new ATOM 0 HB VAL A 9 2.251 -10.114 -1.382 1.00 0.83 H new ATOM 0 HG11 VAL A 9 3.605 -11.312 0.304 1.00 1.66 H new ATOM 0 HG12 VAL A 9 4.169 -9.652 -0.001 1.00 1.66 H new ATOM 0 HG13 VAL A 9 3.245 -10.021 1.475 1.00 1.66 H new ATOM 0 HG21 VAL A 9 1.314 -11.925 0.118 1.00 1.50 H new ATOM 0 HG22 VAL A 9 0.734 -10.659 1.226 1.00 1.50 H new ATOM 0 HG23 VAL A 9 0.068 -10.774 -0.420 1.00 1.50 H new ATOM 131 N VAL A 10 0.442 -7.902 1.832 1.00 0.69 N ATOM 132 CA VAL A 10 0.230 -7.231 3.102 1.00 0.65 C ATOM 133 C VAL A 10 -0.560 -8.154 4.017 1.00 0.66 C ATOM 134 O VAL A 10 -1.328 -8.996 3.553 1.00 1.07 O ATOM 135 CB VAL A 10 -0.453 -5.873 2.866 1.00 0.76 C ATOM 136 CG1 VAL A 10 -1.845 -6.026 2.253 1.00 2.44 C ATOM 137 CG2 VAL A 10 -0.528 -5.041 4.149 1.00 1.97 C ATOM 0 H VAL A 10 -0.383 -8.399 1.495 1.00 0.69 H new ATOM 0 HA VAL A 10 1.177 -7.015 3.596 1.00 0.65 H new ATOM 0 HB VAL A 10 0.172 -5.340 2.150 1.00 0.76 H new ATOM 0 HG11 VAL A 10 -2.288 -5.041 2.105 1.00 2.44 H new ATOM 0 HG12 VAL A 10 -1.766 -6.536 1.293 1.00 2.44 H new ATOM 0 HG13 VAL A 10 -2.476 -6.610 2.923 1.00 2.44 H new ATOM 0 HG21 VAL A 10 -1.017 -4.090 3.938 1.00 1.97 H new ATOM 0 HG22 VAL A 10 -1.099 -5.584 4.902 1.00 1.97 H new ATOM 0 HG23 VAL A 10 0.479 -4.856 4.522 1.00 1.97 H new ATOM 147 N ARG A 11 -0.343 -8.015 5.321 1.00 0.76 N ATOM 148 CA ARG A 11 -0.841 -8.928 6.326 1.00 0.86 C ATOM 149 C ARG A 11 -1.158 -8.139 7.593 1.00 0.72 C ATOM 150 O ARG A 11 -0.826 -6.957 7.680 1.00 1.23 O ATOM 151 CB ARG A 11 0.194 -10.042 6.532 1.00 1.04 C ATOM 152 CG ARG A 11 1.627 -9.562 6.764 1.00 1.36 C ATOM 153 CD ARG A 11 2.570 -10.761 6.949 1.00 1.44 C ATOM 154 NE ARG A 11 3.948 -10.361 7.275 1.00 2.68 N ATOM 155 CZ ARG A 11 4.914 -9.954 6.437 1.00 3.60 C ATOM 156 NH1 ARG A 11 4.700 -9.867 5.120 1.00 4.31 N ATOM 157 NH2 ARG A 11 6.093 -9.624 6.963 1.00 4.85 N ATOM 0 H ARG A 11 0.198 -7.243 5.711 1.00 0.76 H new ATOM 0 HA ARG A 11 -1.768 -9.411 6.018 1.00 0.86 H new ATOM 0 HB2 ARG A 11 -0.112 -10.648 7.385 1.00 1.04 H new ATOM 0 HB3 ARG A 11 0.183 -10.693 5.658 1.00 1.04 H new ATOM 0 HG2 ARG A 11 1.957 -8.959 5.918 1.00 1.36 H new ATOM 0 HG3 ARG A 11 1.665 -8.922 7.646 1.00 1.36 H new ATOM 0 HD2 ARG A 11 2.185 -11.400 7.744 1.00 1.44 H new ATOM 0 HD3 ARG A 11 2.576 -11.356 6.036 1.00 1.44 H new ATOM 0 HE ARG A 11 4.201 -10.398 8.262 1.00 2.68 H new ATOM 0 HH11 ARG A 11 3.788 -10.112 4.734 1.00 4.31 H new ATOM 0 HH12 ARG A 11 5.449 -9.555 4.501 1.00 4.31 H new ATOM 0 HH21 ARG A 11 6.237 -9.685 7.971 1.00 4.85 H new ATOM 0 HH22 ARG A 11 6.852 -9.310 6.358 1.00 4.85 H new ATOM 171 N GLY A 12 -1.855 -8.763 8.544 1.00 0.80 N ATOM 172 CA GLY A 12 -2.373 -8.096 9.728 1.00 0.93 C ATOM 173 C GLY A 12 -3.787 -7.605 9.434 1.00 1.04 C ATOM 174 O GLY A 12 -4.731 -7.970 10.129 1.00 1.62 O ATOM 0 H GLY A 12 -2.076 -9.758 8.508 1.00 0.80 H new ATOM 0 HA2 GLY A 12 -2.380 -8.782 10.575 1.00 0.93 H new ATOM 0 HA3 GLY A 12 -1.731 -7.258 10.001 1.00 0.93 H new ATOM 178 N MET A 13 -3.943 -6.805 8.375 1.00 0.98 N ATOM 179 CA MET A 13 -5.260 -6.393 7.919 1.00 1.01 C ATOM 180 C MET A 13 -6.102 -7.608 7.524 1.00 0.90 C ATOM 181 O MET A 13 -5.593 -8.548 6.912 1.00 1.50 O ATOM 182 CB MET A 13 -5.167 -5.396 6.760 1.00 1.65 C ATOM 183 CG MET A 13 -4.232 -5.863 5.639 1.00 0.93 C ATOM 184 SD MET A 13 -4.738 -5.345 3.989 1.00 1.26 S ATOM 185 CE MET A 13 -6.123 -6.464 3.706 1.00 1.43 C ATOM 0 H MET A 13 -3.170 -6.434 7.822 1.00 0.98 H new ATOM 0 HA MET A 13 -5.753 -5.888 8.749 1.00 1.01 H new ATOM 0 HB2 MET A 13 -6.163 -5.232 6.349 1.00 1.65 H new ATOM 0 HB3 MET A 13 -4.817 -4.437 7.141 1.00 1.65 H new ATOM 0 HG2 MET A 13 -3.230 -5.482 5.835 1.00 0.93 H new ATOM 0 HG3 MET A 13 -4.170 -6.951 5.663 1.00 0.93 H new ATOM 0 HE1 MET A 13 -6.471 -6.359 2.678 1.00 1.43 H new ATOM 0 HE2 MET A 13 -5.802 -7.491 3.877 1.00 1.43 H new ATOM 0 HE3 MET A 13 -6.935 -6.219 4.391 1.00 1.43 H new ATOM 195 N THR A 14 -7.386 -7.587 7.892 1.00 0.70 N ATOM 196 CA THR A 14 -8.226 -8.776 7.852 1.00 1.11 C ATOM 197 C THR A 14 -9.720 -8.420 7.815 1.00 1.17 C ATOM 198 O THR A 14 -10.551 -9.260 8.157 1.00 2.32 O ATOM 199 CB THR A 14 -7.860 -9.651 9.070 1.00 1.59 C ATOM 200 OG1 THR A 14 -8.603 -10.853 9.082 1.00 2.55 O ATOM 201 CG2 THR A 14 -8.066 -8.909 10.398 1.00 1.26 C ATOM 0 H THR A 14 -7.865 -6.749 8.223 1.00 0.70 H new ATOM 0 HA THR A 14 -8.042 -9.334 6.934 1.00 1.11 H new ATOM 0 HB THR A 14 -6.800 -9.887 8.970 1.00 1.59 H new ATOM 0 HG1 THR A 14 -9.538 -10.662 8.858 1.00 2.55 H new ATOM 0 HG21 THR A 14 -7.796 -9.564 11.226 1.00 1.26 H new ATOM 0 HG22 THR A 14 -7.437 -8.019 10.419 1.00 1.26 H new ATOM 0 HG23 THR A 14 -9.112 -8.617 10.493 1.00 1.26 H new ATOM 209 N CYS A 15 -10.083 -7.193 7.424 1.00 0.80 N ATOM 210 CA CYS A 15 -11.458 -6.707 7.512 1.00 0.82 C ATOM 211 C CYS A 15 -11.579 -5.341 6.840 1.00 0.73 C ATOM 212 O CYS A 15 -10.577 -4.649 6.659 1.00 1.01 O ATOM 213 CB CYS A 15 -11.914 -6.609 8.975 1.00 1.21 C ATOM 214 SG CYS A 15 -10.857 -5.429 9.840 1.00 3.54 S ATOM 0 H CYS A 15 -9.429 -6.512 7.038 1.00 0.80 H new ATOM 0 HA CYS A 15 -12.102 -7.420 6.996 1.00 0.82 H new ATOM 0 HB2 CYS A 15 -12.955 -6.289 9.025 1.00 1.21 H new ATOM 0 HB3 CYS A 15 -11.858 -7.587 9.454 1.00 1.21 H new ATOM 0 HG CYS A 15 -11.446 -4.271 9.886 1.00 3.54 H new ATOM 220 N ALA A 16 -12.811 -4.971 6.465 1.00 0.78 N ATOM 221 CA ALA A 16 -13.149 -3.791 5.669 1.00 0.70 C ATOM 222 C ALA A 16 -12.526 -2.500 6.211 1.00 0.69 C ATOM 223 O ALA A 16 -12.063 -1.654 5.451 1.00 1.16 O ATOM 224 CB ALA A 16 -14.672 -3.659 5.597 1.00 0.83 C ATOM 0 H ALA A 16 -13.635 -5.514 6.722 1.00 0.78 H new ATOM 0 HA ALA A 16 -12.730 -3.934 4.673 1.00 0.70 H new ATOM 0 HB1 ALA A 16 -14.934 -2.782 5.005 1.00 0.83 H new ATOM 0 HB2 ALA A 16 -15.093 -4.550 5.131 1.00 0.83 H new ATOM 0 HB3 ALA A 16 -15.076 -3.551 6.604 1.00 0.83 H new ATOM 230 N SER A 17 -12.533 -2.340 7.532 1.00 0.61 N ATOM 231 CA SER A 17 -11.931 -1.194 8.198 1.00 0.54 C ATOM 232 C SER A 17 -10.413 -1.145 7.964 1.00 0.51 C ATOM 233 O SER A 17 -9.925 -0.248 7.288 1.00 0.64 O ATOM 234 CB SER A 17 -12.286 -1.252 9.679 1.00 0.85 C ATOM 235 OG SER A 17 -11.882 -2.507 10.190 1.00 1.07 O ATOM 0 H SER A 17 -12.961 -3.009 8.173 1.00 0.61 H new ATOM 0 HA SER A 17 -12.328 -0.271 7.777 1.00 0.54 H new ATOM 0 HB2 SER A 17 -11.789 -0.446 10.219 1.00 0.85 H new ATOM 0 HB3 SER A 17 -13.359 -1.115 9.817 1.00 0.85 H new ATOM 0 HG SER A 17 -12.103 -2.558 11.143 1.00 1.07 H new ATOM 241 N CYS A 18 -9.652 -2.104 8.503 1.00 0.67 N ATOM 242 CA CYS A 18 -8.220 -2.236 8.248 1.00 0.64 C ATOM 243 C CYS A 18 -7.915 -2.045 6.766 1.00 0.62 C ATOM 244 O CYS A 18 -6.962 -1.352 6.420 1.00 0.68 O ATOM 245 CB CYS A 18 -7.712 -3.611 8.695 1.00 0.81 C ATOM 246 SG CYS A 18 -7.733 -3.778 10.494 1.00 1.27 S ATOM 0 H CYS A 18 -10.020 -2.816 9.134 1.00 0.67 H new ATOM 0 HA CYS A 18 -7.710 -1.462 8.822 1.00 0.64 H new ATOM 0 HB2 CYS A 18 -8.331 -4.390 8.250 1.00 0.81 H new ATOM 0 HB3 CYS A 18 -6.697 -3.761 8.327 1.00 0.81 H new ATOM 0 HG CYS A 18 -8.805 -4.417 10.858 1.00 1.27 H new ATOM 252 N VAL A 19 -8.751 -2.632 5.906 1.00 0.65 N ATOM 253 CA VAL A 19 -8.686 -2.430 4.474 1.00 0.69 C ATOM 254 C VAL A 19 -8.735 -0.935 4.126 1.00 0.67 C ATOM 255 O VAL A 19 -7.714 -0.349 3.764 1.00 0.77 O ATOM 256 CB VAL A 19 -9.760 -3.293 3.777 1.00 0.69 C ATOM 257 CG1 VAL A 19 -10.176 -2.831 2.375 1.00 0.75 C ATOM 258 CG2 VAL A 19 -9.285 -4.743 3.699 1.00 0.80 C ATOM 0 H VAL A 19 -9.496 -3.265 6.197 1.00 0.65 H new ATOM 0 HA VAL A 19 -7.726 -2.772 4.087 1.00 0.69 H new ATOM 0 HB VAL A 19 -10.649 -3.185 4.398 1.00 0.69 H new ATOM 0 HG11 VAL A 19 -10.934 -3.507 1.979 1.00 0.75 H new ATOM 0 HG12 VAL A 19 -10.584 -1.822 2.431 1.00 0.75 H new ATOM 0 HG13 VAL A 19 -9.307 -2.835 1.718 1.00 0.75 H new ATOM 0 HG21 VAL A 19 -10.045 -5.349 3.207 1.00 0.80 H new ATOM 0 HG22 VAL A 19 -8.357 -4.792 3.129 1.00 0.80 H new ATOM 0 HG23 VAL A 19 -9.113 -5.124 4.706 1.00 0.80 H new ATOM 268 N HIS A 20 -9.904 -0.296 4.242 1.00 0.58 N ATOM 269 CA HIS A 20 -10.086 1.057 3.724 1.00 0.61 C ATOM 270 C HIS A 20 -9.213 2.074 4.463 1.00 0.56 C ATOM 271 O HIS A 20 -8.909 3.141 3.933 1.00 0.58 O ATOM 272 CB HIS A 20 -11.575 1.429 3.597 1.00 0.69 C ATOM 273 CG HIS A 20 -12.274 2.121 4.748 1.00 0.66 C ATOM 274 ND1 HIS A 20 -13.397 2.908 4.622 1.00 0.99 N ATOM 275 CD2 HIS A 20 -11.977 2.065 6.083 1.00 0.74 C ATOM 276 CE1 HIS A 20 -13.751 3.316 5.853 1.00 0.99 C ATOM 277 NE2 HIS A 20 -12.913 2.830 6.779 1.00 0.89 N ATOM 0 H HIS A 20 -10.731 -0.694 4.687 1.00 0.58 H new ATOM 0 HA HIS A 20 -9.717 1.085 2.699 1.00 0.61 H new ATOM 0 HB2 HIS A 20 -11.678 2.069 2.721 1.00 0.69 H new ATOM 0 HB3 HIS A 20 -12.124 0.511 3.387 1.00 0.69 H new ATOM 0 HD2 HIS A 20 -11.155 1.520 6.524 1.00 0.74 H new ATOM 0 HE1 HIS A 20 -14.598 3.951 6.067 1.00 0.99 H new ATOM 0 HE2 HIS A 20 -12.952 2.987 7.786 1.00 0.89 H new ATOM 285 N LYS A 21 -8.776 1.732 5.679 1.00 0.53 N ATOM 286 CA LYS A 21 -7.839 2.518 6.453 1.00 0.48 C ATOM 287 C LYS A 21 -6.541 2.705 5.670 1.00 0.42 C ATOM 288 O LYS A 21 -6.039 3.823 5.593 1.00 0.43 O ATOM 289 CB LYS A 21 -7.593 1.832 7.805 1.00 0.51 C ATOM 290 CG LYS A 21 -6.674 2.620 8.745 1.00 0.48 C ATOM 291 CD LYS A 21 -7.314 3.953 9.151 1.00 1.95 C ATOM 292 CE LYS A 21 -6.540 4.611 10.303 1.00 2.48 C ATOM 293 NZ LYS A 21 -7.203 5.841 10.784 1.00 4.04 N ATOM 0 H LYS A 21 -9.077 0.881 6.154 1.00 0.53 H new ATOM 0 HA LYS A 21 -8.253 3.508 6.644 1.00 0.48 H new ATOM 0 HB2 LYS A 21 -8.551 1.672 8.300 1.00 0.51 H new ATOM 0 HB3 LYS A 21 -7.158 0.848 7.628 1.00 0.51 H new ATOM 0 HG2 LYS A 21 -6.464 2.027 9.635 1.00 0.48 H new ATOM 0 HG3 LYS A 21 -5.719 2.806 8.254 1.00 0.48 H new ATOM 0 HD2 LYS A 21 -7.336 4.625 8.293 1.00 1.95 H new ATOM 0 HD3 LYS A 21 -8.348 3.786 9.452 1.00 1.95 H new ATOM 0 HE2 LYS A 21 -6.446 3.904 11.127 1.00 2.48 H new ATOM 0 HE3 LYS A 21 -5.530 4.850 9.971 1.00 2.48 H new ATOM 0 HZ1 LYS A 21 -6.648 6.253 11.561 1.00 4.04 H new ATOM 0 HZ2 LYS A 21 -7.270 6.527 10.005 1.00 4.04 H new ATOM 0 HZ3 LYS A 21 -8.158 5.610 11.125 1.00 4.04 H new ATOM 307 N ILE A 22 -5.989 1.628 5.103 1.00 0.41 N ATOM 308 CA ILE A 22 -4.759 1.693 4.319 1.00 0.40 C ATOM 309 C ILE A 22 -4.981 2.628 3.140 1.00 0.41 C ATOM 310 O ILE A 22 -4.230 3.587 2.966 1.00 0.40 O ATOM 311 CB ILE A 22 -4.345 0.282 3.866 1.00 0.41 C ATOM 312 CG1 ILE A 22 -3.968 -0.566 5.089 1.00 0.42 C ATOM 313 CG2 ILE A 22 -3.171 0.330 2.878 1.00 0.45 C ATOM 314 CD1 ILE A 22 -4.080 -2.063 4.808 1.00 0.58 C ATOM 0 H ILE A 22 -6.384 0.690 5.176 1.00 0.41 H new ATOM 0 HA ILE A 22 -3.942 2.087 4.924 1.00 0.40 H new ATOM 0 HB ILE A 22 -5.194 -0.171 3.354 1.00 0.41 H new ATOM 0 HG12 ILE A 22 -2.948 -0.330 5.392 1.00 0.42 H new ATOM 0 HG13 ILE A 22 -4.618 -0.305 5.924 1.00 0.42 H new ATOM 0 HG21 ILE A 22 -2.905 -0.684 2.579 1.00 0.45 H new ATOM 0 HG22 ILE A 22 -3.460 0.904 1.997 1.00 0.45 H new ATOM 0 HG23 ILE A 22 -2.313 0.804 3.355 1.00 0.45 H new ATOM 0 HD11 ILE A 22 -3.804 -2.623 5.702 1.00 0.58 H new ATOM 0 HD12 ILE A 22 -5.106 -2.305 4.531 1.00 0.58 H new ATOM 0 HD13 ILE A 22 -3.410 -2.331 3.991 1.00 0.58 H new ATOM 326 N GLU A 23 -6.025 2.356 2.357 1.00 0.50 N ATOM 327 CA GLU A 23 -6.338 3.121 1.165 1.00 0.55 C ATOM 328 C GLU A 23 -6.440 4.606 1.521 1.00 0.48 C ATOM 329 O GLU A 23 -5.657 5.421 1.039 1.00 0.49 O ATOM 330 CB GLU A 23 -7.620 2.581 0.513 1.00 0.76 C ATOM 331 CG GLU A 23 -7.592 1.049 0.415 1.00 1.15 C ATOM 332 CD GLU A 23 -8.652 0.515 -0.536 1.00 1.84 C ATOM 333 OE1 GLU A 23 -9.790 1.025 -0.455 1.00 2.39 O ATOM 334 OE2 GLU A 23 -8.309 -0.408 -1.308 1.00 2.95 O ATOM 0 H GLU A 23 -6.677 1.593 2.539 1.00 0.50 H new ATOM 0 HA GLU A 23 -5.539 3.014 0.431 1.00 0.55 H new ATOM 0 HB2 GLU A 23 -8.487 2.895 1.095 1.00 0.76 H new ATOM 0 HB3 GLU A 23 -7.733 3.009 -0.483 1.00 0.76 H new ATOM 0 HG2 GLU A 23 -6.607 0.726 0.077 1.00 1.15 H new ATOM 0 HG3 GLU A 23 -7.746 0.620 1.405 1.00 1.15 H new ATOM 341 N SER A 24 -7.369 4.929 2.426 1.00 0.49 N ATOM 342 CA SER A 24 -7.617 6.272 2.927 1.00 0.54 C ATOM 343 C SER A 24 -6.321 6.928 3.414 1.00 0.50 C ATOM 344 O SER A 24 -6.021 8.063 3.044 1.00 0.64 O ATOM 345 CB SER A 24 -8.676 6.202 4.038 1.00 0.65 C ATOM 346 OG SER A 24 -9.001 7.492 4.518 1.00 1.02 O ATOM 0 H SER A 24 -7.988 4.233 2.841 1.00 0.49 H new ATOM 0 HA SER A 24 -7.996 6.899 2.120 1.00 0.54 H new ATOM 0 HB2 SER A 24 -9.574 5.716 3.657 1.00 0.65 H new ATOM 0 HB3 SER A 24 -8.305 5.589 4.859 1.00 0.65 H new ATOM 0 HG SER A 24 -9.678 7.418 5.223 1.00 1.02 H new ATOM 352 N SER A 25 -5.548 6.216 4.240 1.00 0.41 N ATOM 353 CA SER A 25 -4.292 6.719 4.771 1.00 0.40 C ATOM 354 C SER A 25 -3.342 7.078 3.636 1.00 0.39 C ATOM 355 O SER A 25 -2.835 8.196 3.591 1.00 0.54 O ATOM 356 CB SER A 25 -3.676 5.712 5.747 1.00 0.42 C ATOM 357 OG SER A 25 -2.605 6.310 6.450 1.00 0.85 O ATOM 0 H SER A 25 -5.782 5.275 4.555 1.00 0.41 H new ATOM 0 HA SER A 25 -4.484 7.632 5.334 1.00 0.40 H new ATOM 0 HB2 SER A 25 -4.433 5.365 6.450 1.00 0.42 H new ATOM 0 HB3 SER A 25 -3.321 4.837 5.203 1.00 0.42 H new ATOM 0 HG SER A 25 -2.219 5.659 7.073 1.00 0.85 H new ATOM 363 N LEU A 26 -3.115 6.176 2.681 1.00 0.35 N ATOM 364 CA LEU A 26 -2.207 6.517 1.602 1.00 0.44 C ATOM 365 C LEU A 26 -2.773 7.683 0.784 1.00 0.56 C ATOM 366 O LEU A 26 -2.039 8.589 0.401 1.00 0.65 O ATOM 367 CB LEU A 26 -1.858 5.323 0.719 1.00 0.58 C ATOM 368 CG LEU A 26 -1.291 4.118 1.478 1.00 0.67 C ATOM 369 CD1 LEU A 26 -1.656 2.834 0.736 1.00 2.05 C ATOM 370 CD2 LEU A 26 0.227 4.237 1.617 1.00 1.61 C ATOM 0 H LEU A 26 -3.529 5.245 2.635 1.00 0.35 H new ATOM 0 HA LEU A 26 -1.267 6.832 2.055 1.00 0.44 H new ATOM 0 HB2 LEU A 26 -2.753 5.010 0.182 1.00 0.58 H new ATOM 0 HB3 LEU A 26 -1.132 5.640 -0.029 1.00 0.58 H new ATOM 0 HG LEU A 26 -1.723 4.092 2.479 1.00 0.67 H new ATOM 0 HD11 LEU A 26 -1.254 1.976 1.274 1.00 2.05 H new ATOM 0 HD12 LEU A 26 -2.741 2.746 0.672 1.00 2.05 H new ATOM 0 HD13 LEU A 26 -1.235 2.862 -0.269 1.00 2.05 H new ATOM 0 HD21 LEU A 26 0.612 3.373 2.158 1.00 1.61 H new ATOM 0 HD22 LEU A 26 0.681 4.276 0.627 1.00 1.61 H new ATOM 0 HD23 LEU A 26 0.472 5.147 2.165 1.00 1.61 H new ATOM 382 N THR A 27 -4.092 7.736 0.591 1.00 0.72 N ATOM 383 CA THR A 27 -4.773 8.864 -0.039 1.00 1.10 C ATOM 384 C THR A 27 -4.654 10.178 0.767 1.00 1.36 C ATOM 385 O THR A 27 -5.225 11.193 0.367 1.00 2.09 O ATOM 386 CB THR A 27 -6.216 8.437 -0.365 1.00 1.14 C ATOM 387 OG1 THR A 27 -6.168 7.235 -1.105 1.00 1.27 O ATOM 388 CG2 THR A 27 -7.009 9.443 -1.205 1.00 2.02 C ATOM 0 H THR A 27 -4.724 6.986 0.872 1.00 0.72 H new ATOM 0 HA THR A 27 -4.275 9.116 -0.975 1.00 1.10 H new ATOM 0 HB THR A 27 -6.722 8.344 0.596 1.00 1.14 H new ATOM 0 HG1 THR A 27 -6.025 6.481 -0.496 1.00 1.27 H new ATOM 0 HG21 THR A 27 -8.012 9.057 -1.384 1.00 2.02 H new ATOM 0 HG22 THR A 27 -7.075 10.391 -0.671 1.00 2.02 H new ATOM 0 HG23 THR A 27 -6.505 9.598 -2.159 1.00 2.02 H new ATOM 396 N LYS A 28 -3.855 10.228 1.840 1.00 1.09 N ATOM 397 CA LYS A 28 -3.314 11.474 2.372 1.00 1.04 C ATOM 398 C LYS A 28 -2.198 12.003 1.459 1.00 0.69 C ATOM 399 O LYS A 28 -2.175 13.191 1.144 1.00 0.80 O ATOM 400 CB LYS A 28 -2.765 11.243 3.786 1.00 1.24 C ATOM 401 CG LYS A 28 -3.828 10.734 4.777 1.00 1.74 C ATOM 402 CD LYS A 28 -4.776 11.824 5.303 1.00 2.60 C ATOM 403 CE LYS A 28 -4.062 12.829 6.224 1.00 3.31 C ATOM 404 NZ LYS A 28 -5.001 13.794 6.830 1.00 4.45 N ATOM 0 H LYS A 28 -3.568 9.400 2.362 1.00 1.09 H new ATOM 0 HA LYS A 28 -4.113 12.214 2.414 1.00 1.04 H new ATOM 0 HB2 LYS A 28 -1.949 10.522 3.738 1.00 1.24 H new ATOM 0 HB3 LYS A 28 -2.345 12.176 4.162 1.00 1.24 H new ATOM 0 HG2 LYS A 28 -4.419 9.958 4.291 1.00 1.74 H new ATOM 0 HG3 LYS A 28 -3.325 10.267 5.624 1.00 1.74 H new ATOM 0 HD2 LYS A 28 -5.216 12.357 4.460 1.00 2.60 H new ATOM 0 HD3 LYS A 28 -5.596 11.356 5.847 1.00 2.60 H new ATOM 0 HE2 LYS A 28 -3.539 12.288 7.013 1.00 3.31 H new ATOM 0 HE3 LYS A 28 -3.306 13.369 5.653 1.00 3.31 H new ATOM 0 HZ1 LYS A 28 -4.477 14.451 7.442 1.00 4.45 H new ATOM 0 HZ2 LYS A 28 -5.482 14.329 6.079 1.00 4.45 H new ATOM 0 HZ3 LYS A 28 -5.707 13.282 7.396 1.00 4.45 H new ATOM 418 N HIS A 29 -1.263 11.137 1.045 1.00 0.56 N ATOM 419 CA HIS A 29 -0.099 11.526 0.255 1.00 0.66 C ATOM 420 C HIS A 29 -0.532 12.094 -1.099 1.00 1.03 C ATOM 421 O HIS A 29 -1.652 11.857 -1.554 1.00 2.63 O ATOM 422 CB HIS A 29 0.816 10.324 -0.025 1.00 0.80 C ATOM 423 CG HIS A 29 1.168 9.416 1.128 1.00 0.69 C ATOM 424 ND1 HIS A 29 2.119 9.634 2.102 1.00 1.01 N ATOM 425 CD2 HIS A 29 0.808 8.098 1.215 1.00 1.05 C ATOM 426 CE1 HIS A 29 2.270 8.478 2.773 1.00 0.89 C ATOM 427 NE2 HIS A 29 1.485 7.512 2.279 1.00 0.97 N ATOM 0 H HIS A 29 -1.299 10.139 1.254 1.00 0.56 H new ATOM 0 HA HIS A 29 0.437 12.276 0.836 1.00 0.66 H new ATOM 0 HB2 HIS A 29 0.342 9.716 -0.796 1.00 0.80 H new ATOM 0 HB3 HIS A 29 1.747 10.704 -0.446 1.00 0.80 H new ATOM 0 HD1 HIS A 29 2.615 10.507 2.280 1.00 1.01 H new ATOM 0 HD2 HIS A 29 0.110 7.594 0.562 1.00 1.05 H new ATOM 0 HE1 HIS A 29 2.942 8.345 3.608 1.00 0.89 H new ATOM 435 N ARG A 30 0.363 12.810 -1.785 1.00 0.92 N ATOM 436 CA ARG A 30 0.152 13.247 -3.166 1.00 0.87 C ATOM 437 C ARG A 30 1.185 12.652 -4.128 1.00 0.83 C ATOM 438 O ARG A 30 1.100 12.895 -5.327 1.00 1.20 O ATOM 439 CB ARG A 30 0.112 14.787 -3.226 1.00 1.03 C ATOM 440 CG ARG A 30 -1.112 15.334 -3.981 1.00 2.01 C ATOM 441 CD ARG A 30 -2.354 15.520 -3.092 1.00 2.84 C ATOM 442 NE ARG A 30 -2.754 14.273 -2.423 1.00 4.29 N ATOM 443 CZ ARG A 30 -3.925 14.010 -1.828 1.00 5.94 C ATOM 444 NH1 ARG A 30 -4.877 14.942 -1.739 1.00 6.43 N ATOM 445 NH2 ARG A 30 -4.106 12.789 -1.333 1.00 7.60 N ATOM 0 H ARG A 30 1.259 13.104 -1.395 1.00 0.92 H new ATOM 0 HA ARG A 30 -0.813 12.867 -3.503 1.00 0.87 H new ATOM 0 HB2 ARG A 30 0.111 15.184 -2.211 1.00 1.03 H new ATOM 0 HB3 ARG A 30 1.020 15.149 -3.709 1.00 1.03 H new ATOM 0 HG2 ARG A 30 -0.852 16.292 -4.432 1.00 2.01 H new ATOM 0 HG3 ARG A 30 -1.358 14.654 -4.797 1.00 2.01 H new ATOM 0 HD2 ARG A 30 -2.149 16.283 -2.341 1.00 2.84 H new ATOM 0 HD3 ARG A 30 -3.182 15.885 -3.700 1.00 2.84 H new ATOM 0 HE ARG A 30 -2.062 13.524 -2.411 1.00 4.29 H new ATOM 0 HH11 ARG A 30 -4.718 15.872 -2.128 1.00 6.43 H new ATOM 0 HH12 ARG A 30 -5.763 14.724 -1.282 1.00 6.43 H new ATOM 0 HH21 ARG A 30 -3.366 12.091 -1.414 1.00 7.60 H new ATOM 0 HH22 ARG A 30 -4.984 12.550 -0.873 1.00 7.60 H new ATOM 459 N GLY A 31 2.126 11.847 -3.621 1.00 0.79 N ATOM 460 CA GLY A 31 3.058 11.107 -4.461 1.00 0.84 C ATOM 461 C GLY A 31 2.502 9.749 -4.888 1.00 0.74 C ATOM 462 O GLY A 31 3.026 9.116 -5.805 1.00 0.83 O ATOM 0 H GLY A 31 2.258 11.695 -2.621 1.00 0.79 H new ATOM 0 HA2 GLY A 31 3.291 11.697 -5.348 1.00 0.84 H new ATOM 0 HA3 GLY A 31 3.993 10.961 -3.920 1.00 0.84 H new ATOM 466 N ILE A 32 1.441 9.298 -4.213 1.00 0.79 N ATOM 467 CA ILE A 32 0.718 8.089 -4.557 1.00 0.73 C ATOM 468 C ILE A 32 -0.455 8.494 -5.455 1.00 0.75 C ATOM 469 O ILE A 32 -1.045 9.554 -5.246 1.00 1.06 O ATOM 470 CB ILE A 32 0.321 7.316 -3.283 1.00 0.79 C ATOM 471 CG1 ILE A 32 -0.948 7.831 -2.590 1.00 2.16 C ATOM 472 CG2 ILE A 32 1.492 7.281 -2.295 1.00 2.86 C ATOM 473 CD1 ILE A 32 -2.230 7.200 -3.143 1.00 3.17 C ATOM 0 H ILE A 32 1.060 9.778 -3.398 1.00 0.79 H new ATOM 0 HA ILE A 32 1.335 7.387 -5.118 1.00 0.73 H new ATOM 0 HB ILE A 32 0.080 6.307 -3.618 1.00 0.79 H new ATOM 0 HG12 ILE A 32 -0.880 7.626 -1.522 1.00 2.16 H new ATOM 0 HG13 ILE A 32 -1.004 8.914 -2.704 1.00 2.16 H new ATOM 0 HG21 ILE A 32 1.197 6.732 -1.401 1.00 2.86 H new ATOM 0 HG22 ILE A 32 2.345 6.787 -2.759 1.00 2.86 H new ATOM 0 HG23 ILE A 32 1.768 8.299 -2.021 1.00 2.86 H new ATOM 0 HD11 ILE A 32 -3.092 7.604 -2.613 1.00 3.17 H new ATOM 0 HD12 ILE A 32 -2.318 7.427 -4.206 1.00 3.17 H new ATOM 0 HD13 ILE A 32 -2.193 6.119 -3.004 1.00 3.17 H new ATOM 485 N LEU A 33 -0.777 7.670 -6.454 1.00 0.62 N ATOM 486 CA LEU A 33 -1.888 7.887 -7.373 1.00 0.76 C ATOM 487 C LEU A 33 -3.050 6.959 -7.018 1.00 0.83 C ATOM 488 O LEU A 33 -4.201 7.391 -7.004 1.00 1.09 O ATOM 489 CB LEU A 33 -1.455 7.641 -8.829 1.00 0.85 C ATOM 490 CG LEU A 33 -0.512 8.682 -9.465 1.00 1.04 C ATOM 491 CD1 LEU A 33 -1.007 10.121 -9.284 1.00 3.09 C ATOM 492 CD2 LEU A 33 0.940 8.561 -8.995 1.00 1.75 C ATOM 0 H LEU A 33 -0.258 6.814 -6.648 1.00 0.62 H new ATOM 0 HA LEU A 33 -2.209 8.924 -7.278 1.00 0.76 H new ATOM 0 HB2 LEU A 33 -0.967 6.668 -8.877 1.00 0.85 H new ATOM 0 HB3 LEU A 33 -2.353 7.578 -9.443 1.00 0.85 H new ATOM 0 HG LEU A 33 -0.530 8.447 -10.529 1.00 1.04 H new ATOM 0 HD11 LEU A 33 -0.303 10.809 -9.752 1.00 3.09 H new ATOM 0 HD12 LEU A 33 -1.986 10.230 -9.750 1.00 3.09 H new ATOM 0 HD13 LEU A 33 -1.084 10.348 -8.221 1.00 3.09 H new ATOM 0 HD21 LEU A 33 1.545 9.325 -9.483 1.00 1.75 H new ATOM 0 HD22 LEU A 33 0.985 8.698 -7.915 1.00 1.75 H new ATOM 0 HD23 LEU A 33 1.325 7.574 -9.252 1.00 1.75 H new ATOM 504 N TYR A 34 -2.762 5.677 -6.770 1.00 0.63 N ATOM 505 CA TYR A 34 -3.758 4.642 -6.549 1.00 0.62 C ATOM 506 C TYR A 34 -3.297 3.753 -5.400 1.00 0.64 C ATOM 507 O TYR A 34 -2.095 3.663 -5.154 1.00 0.76 O ATOM 508 CB TYR A 34 -3.903 3.830 -7.841 1.00 0.78 C ATOM 509 CG TYR A 34 -5.306 3.367 -8.142 1.00 0.73 C ATOM 510 CD1 TYR A 34 -6.292 4.323 -8.434 1.00 1.86 C ATOM 511 CD2 TYR A 34 -5.593 1.997 -8.271 1.00 1.81 C ATOM 512 CE1 TYR A 34 -7.574 3.911 -8.825 1.00 2.23 C ATOM 513 CE2 TYR A 34 -6.860 1.589 -8.719 1.00 1.98 C ATOM 514 CZ TYR A 34 -7.864 2.544 -8.956 1.00 1.64 C ATOM 515 OH TYR A 34 -9.113 2.150 -9.331 1.00 2.33 O ATOM 0 H TYR A 34 -1.804 5.330 -6.718 1.00 0.63 H new ATOM 0 HA TYR A 34 -4.724 5.075 -6.288 1.00 0.62 H new ATOM 0 HB2 TYR A 34 -3.548 4.435 -8.675 1.00 0.78 H new ATOM 0 HB3 TYR A 34 -3.253 2.957 -7.780 1.00 0.78 H new ATOM 0 HD1 TYR A 34 -6.063 5.376 -8.357 1.00 1.86 H new ATOM 0 HD2 TYR A 34 -4.842 1.261 -8.026 1.00 1.81 H new ATOM 0 HE1 TYR A 34 -8.339 4.646 -9.026 1.00 2.23 H new ATOM 0 HE2 TYR A 34 -7.063 0.541 -8.882 1.00 1.98 H new ATOM 0 HH TYR A 34 -9.148 1.172 -9.376 1.00 2.33 H new ATOM 525 N CYS A 35 -4.236 3.113 -4.700 1.00 0.63 N ATOM 526 CA CYS A 35 -3.964 2.394 -3.458 1.00 0.79 C ATOM 527 C CYS A 35 -5.012 1.312 -3.197 1.00 1.06 C ATOM 528 O CYS A 35 -5.675 1.326 -2.169 1.00 1.98 O ATOM 529 CB CYS A 35 -3.863 3.386 -2.286 1.00 0.85 C ATOM 530 SG CYS A 35 -5.363 4.401 -2.152 1.00 2.99 S ATOM 0 H CYS A 35 -5.215 3.080 -4.984 1.00 0.63 H new ATOM 0 HA CYS A 35 -3.006 1.884 -3.556 1.00 0.79 H new ATOM 0 HB2 CYS A 35 -3.707 2.839 -1.356 1.00 0.85 H new ATOM 0 HB3 CYS A 35 -2.996 4.031 -2.426 1.00 0.85 H new ATOM 0 HG CYS A 35 -6.405 3.628 -2.081 1.00 2.99 H new ATOM 536 N SER A 36 -5.153 0.348 -4.109 1.00 0.64 N ATOM 537 CA SER A 36 -6.197 -0.664 -3.997 1.00 0.69 C ATOM 538 C SER A 36 -5.735 -1.853 -3.150 1.00 0.55 C ATOM 539 O SER A 36 -4.966 -2.672 -3.656 1.00 0.52 O ATOM 540 CB SER A 36 -6.639 -1.114 -5.389 1.00 0.86 C ATOM 541 OG SER A 36 -7.000 0.015 -6.157 1.00 1.94 O ATOM 0 H SER A 36 -4.557 0.250 -4.931 1.00 0.64 H new ATOM 0 HA SER A 36 -7.052 -0.221 -3.487 1.00 0.69 H new ATOM 0 HB2 SER A 36 -5.832 -1.658 -5.880 1.00 0.86 H new ATOM 0 HB3 SER A 36 -7.484 -1.799 -5.310 1.00 0.86 H new ATOM 0 HG SER A 36 -6.350 0.141 -6.879 1.00 1.94 H new ATOM 547 N VAL A 37 -6.195 -1.979 -1.899 1.00 0.51 N ATOM 548 CA VAL A 37 -5.860 -3.114 -1.039 1.00 0.40 C ATOM 549 C VAL A 37 -6.900 -4.229 -1.146 1.00 0.44 C ATOM 550 O VAL A 37 -7.914 -4.260 -0.450 1.00 0.59 O ATOM 551 CB VAL A 37 -5.438 -2.676 0.379 1.00 0.57 C ATOM 552 CG1 VAL A 37 -6.572 -2.355 1.358 1.00 1.15 C ATOM 553 CG2 VAL A 37 -4.565 -3.760 1.014 1.00 1.93 C ATOM 0 H VAL A 37 -6.810 -1.295 -1.457 1.00 0.51 H new ATOM 0 HA VAL A 37 -4.951 -3.586 -1.412 1.00 0.40 H new ATOM 0 HB VAL A 37 -4.907 -1.738 0.217 1.00 0.57 H new ATOM 0 HG11 VAL A 37 -6.150 -2.060 2.319 1.00 1.15 H new ATOM 0 HG12 VAL A 37 -7.176 -1.539 0.961 1.00 1.15 H new ATOM 0 HG13 VAL A 37 -7.198 -3.237 1.492 1.00 1.15 H new ATOM 0 HG21 VAL A 37 -4.268 -3.448 2.015 1.00 1.93 H new ATOM 0 HG22 VAL A 37 -5.128 -4.691 1.076 1.00 1.93 H new ATOM 0 HG23 VAL A 37 -3.675 -3.914 0.404 1.00 1.93 H new ATOM 563 N ALA A 38 -6.640 -5.183 -2.044 1.00 0.53 N ATOM 564 CA ALA A 38 -7.541 -6.280 -2.298 1.00 0.65 C ATOM 565 C ALA A 38 -7.255 -7.365 -1.268 1.00 0.60 C ATOM 566 O ALA A 38 -6.439 -8.257 -1.503 1.00 0.63 O ATOM 567 CB ALA A 38 -7.354 -6.758 -3.737 1.00 0.79 C ATOM 0 H ALA A 38 -5.792 -5.205 -2.611 1.00 0.53 H new ATOM 0 HA ALA A 38 -8.585 -5.984 -2.198 1.00 0.65 H new ATOM 0 HB1 ALA A 38 -8.032 -7.588 -3.936 1.00 0.79 H new ATOM 0 HB2 ALA A 38 -7.571 -5.939 -4.423 1.00 0.79 H new ATOM 0 HB3 ALA A 38 -6.325 -7.088 -3.880 1.00 0.79 H new ATOM 573 N LEU A 39 -7.961 -7.301 -0.135 1.00 0.59 N ATOM 574 CA LEU A 39 -7.979 -8.341 0.889 1.00 0.59 C ATOM 575 C LEU A 39 -8.107 -9.733 0.270 1.00 0.65 C ATOM 576 O LEU A 39 -7.455 -10.668 0.725 1.00 0.68 O ATOM 577 CB LEU A 39 -9.117 -8.055 1.879 1.00 0.71 C ATOM 578 CG LEU A 39 -9.194 -9.067 3.037 1.00 0.89 C ATOM 579 CD1 LEU A 39 -9.678 -8.367 4.311 1.00 1.57 C ATOM 580 CD2 LEU A 39 -10.165 -10.219 2.743 1.00 1.71 C ATOM 0 H LEU A 39 -8.550 -6.502 0.098 1.00 0.59 H new ATOM 0 HA LEU A 39 -7.031 -8.327 1.427 1.00 0.59 H new ATOM 0 HB2 LEU A 39 -8.987 -7.054 2.290 1.00 0.71 H new ATOM 0 HB3 LEU A 39 -10.065 -8.058 1.341 1.00 0.71 H new ATOM 0 HG LEU A 39 -8.190 -9.473 3.162 1.00 0.89 H new ATOM 0 HD11 LEU A 39 -9.730 -9.089 5.126 1.00 1.57 H new ATOM 0 HD12 LEU A 39 -8.982 -7.571 4.576 1.00 1.57 H new ATOM 0 HD13 LEU A 39 -10.667 -7.942 4.139 1.00 1.57 H new ATOM 0 HD21 LEU A 39 -10.183 -10.905 3.590 1.00 1.71 H new ATOM 0 HD22 LEU A 39 -11.165 -9.819 2.579 1.00 1.71 H new ATOM 0 HD23 LEU A 39 -9.837 -10.753 1.851 1.00 1.71 H new ATOM 592 N ALA A 40 -8.895 -9.860 -0.804 1.00 0.74 N ATOM 593 CA ALA A 40 -9.103 -11.116 -1.517 1.00 0.86 C ATOM 594 C ALA A 40 -7.782 -11.797 -1.890 1.00 0.88 C ATOM 595 O ALA A 40 -7.713 -13.020 -1.959 1.00 1.02 O ATOM 596 CB ALA A 40 -9.919 -10.849 -2.783 1.00 0.97 C ATOM 0 H ALA A 40 -9.412 -9.078 -1.205 1.00 0.74 H new ATOM 0 HA ALA A 40 -9.641 -11.791 -0.852 1.00 0.86 H new ATOM 0 HB1 ALA A 40 -10.076 -11.785 -3.319 1.00 0.97 H new ATOM 0 HB2 ALA A 40 -10.883 -10.420 -2.511 1.00 0.97 H new ATOM 0 HB3 ALA A 40 -9.379 -10.151 -3.423 1.00 0.97 H new ATOM 602 N THR A 41 -6.750 -10.994 -2.155 1.00 0.79 N ATOM 603 CA THR A 41 -5.414 -11.443 -2.514 1.00 0.82 C ATOM 604 C THR A 41 -4.385 -10.921 -1.504 1.00 0.75 C ATOM 605 O THR A 41 -3.189 -10.960 -1.793 1.00 0.85 O ATOM 606 CB THR A 41 -5.141 -11.013 -3.972 1.00 0.90 C ATOM 607 OG1 THR A 41 -3.814 -11.273 -4.390 1.00 1.27 O ATOM 608 CG2 THR A 41 -5.479 -9.551 -4.249 1.00 1.48 C ATOM 0 H THR A 41 -6.830 -9.978 -2.123 1.00 0.79 H new ATOM 0 HA THR A 41 -5.331 -12.529 -2.469 1.00 0.82 H new ATOM 0 HB THR A 41 -5.817 -11.635 -4.558 1.00 0.90 H new ATOM 0 HG1 THR A 41 -3.227 -11.318 -3.606 1.00 1.27 H new ATOM 0 HG21 THR A 41 -5.262 -9.319 -5.292 1.00 1.48 H new ATOM 0 HG22 THR A 41 -6.537 -9.378 -4.051 1.00 1.48 H new ATOM 0 HG23 THR A 41 -4.879 -8.910 -3.603 1.00 1.48 H new ATOM 616 N ASN A 42 -4.841 -10.447 -0.337 1.00 0.64 N ATOM 617 CA ASN A 42 -4.043 -9.855 0.732 1.00 0.60 C ATOM 618 C ASN A 42 -2.881 -9.029 0.180 1.00 0.57 C ATOM 619 O ASN A 42 -1.728 -9.194 0.575 1.00 0.69 O ATOM 620 CB ASN A 42 -3.652 -10.939 1.758 1.00 0.79 C ATOM 621 CG ASN A 42 -4.430 -10.751 3.058 1.00 0.87 C ATOM 622 OD1 ASN A 42 -5.436 -11.408 3.296 1.00 2.01 O ATOM 623 ND2 ASN A 42 -3.977 -9.834 3.902 1.00 1.07 N ATOM 0 H ASN A 42 -5.834 -10.470 -0.106 1.00 0.64 H new ATOM 0 HA ASN A 42 -4.641 -9.128 1.281 1.00 0.60 H new ATOM 0 HB2 ASN A 42 -3.854 -11.928 1.346 1.00 0.79 H new ATOM 0 HB3 ASN A 42 -2.582 -10.890 1.958 1.00 0.79 H new ATOM 0 HD21 ASN A 42 -4.469 -9.660 4.778 1.00 1.07 H new ATOM 0 HD22 ASN A 42 -3.136 -9.303 3.675 1.00 1.07 H new ATOM 630 N LYS A 43 -3.195 -8.129 -0.754 1.00 0.49 N ATOM 631 CA LYS A 43 -2.202 -7.351 -1.476 1.00 0.47 C ATOM 632 C LYS A 43 -2.710 -5.929 -1.658 1.00 0.41 C ATOM 633 O LYS A 43 -3.903 -5.727 -1.894 1.00 0.44 O ATOM 634 CB LYS A 43 -1.848 -8.065 -2.797 1.00 0.55 C ATOM 635 CG LYS A 43 -1.374 -7.166 -3.954 1.00 0.57 C ATOM 636 CD LYS A 43 -2.547 -6.646 -4.807 1.00 0.71 C ATOM 637 CE LYS A 43 -2.994 -7.660 -5.864 1.00 0.72 C ATOM 638 NZ LYS A 43 -2.029 -7.789 -6.974 1.00 1.05 N ATOM 0 H LYS A 43 -4.155 -7.922 -1.028 1.00 0.49 H new ATOM 0 HA LYS A 43 -1.273 -7.277 -0.911 1.00 0.47 H new ATOM 0 HB2 LYS A 43 -1.067 -8.797 -2.591 1.00 0.55 H new ATOM 0 HB3 LYS A 43 -2.725 -8.619 -3.132 1.00 0.55 H new ATOM 0 HG2 LYS A 43 -0.818 -6.320 -3.550 1.00 0.57 H new ATOM 0 HG3 LYS A 43 -0.686 -7.726 -4.588 1.00 0.57 H new ATOM 0 HD2 LYS A 43 -3.389 -6.408 -4.156 1.00 0.71 H new ATOM 0 HD3 LYS A 43 -2.252 -5.719 -5.298 1.00 0.71 H new ATOM 0 HE2 LYS A 43 -3.132 -8.633 -5.393 1.00 0.72 H new ATOM 0 HE3 LYS A 43 -3.963 -7.359 -6.263 1.00 0.72 H new ATOM 0 HZ1 LYS A 43 -2.433 -8.395 -7.716 1.00 1.05 H new ATOM 0 HZ2 LYS A 43 -1.825 -6.848 -7.368 1.00 1.05 H new ATOM 0 HZ3 LYS A 43 -1.148 -8.214 -6.621 1.00 1.05 H new ATOM 652 N ALA A 44 -1.791 -4.963 -1.579 1.00 0.39 N ATOM 653 CA ALA A 44 -2.017 -3.597 -2.009 1.00 0.37 C ATOM 654 C ALA A 44 -1.418 -3.437 -3.397 1.00 0.40 C ATOM 655 O ALA A 44 -0.219 -3.634 -3.580 1.00 0.55 O ATOM 656 CB ALA A 44 -1.460 -2.584 -1.006 1.00 0.43 C ATOM 0 H ALA A 44 -0.855 -5.120 -1.206 1.00 0.39 H new ATOM 0 HA ALA A 44 -3.087 -3.392 -2.055 1.00 0.37 H new ATOM 0 HB1 ALA A 44 -1.650 -1.573 -1.366 1.00 0.43 H new ATOM 0 HB2 ALA A 44 -1.946 -2.723 -0.041 1.00 0.43 H new ATOM 0 HB3 ALA A 44 -0.386 -2.734 -0.896 1.00 0.43 H new ATOM 662 N HIS A 45 -2.271 -3.111 -4.367 1.00 0.41 N ATOM 663 CA HIS A 45 -1.867 -2.562 -5.642 1.00 0.44 C ATOM 664 C HIS A 45 -1.800 -1.062 -5.416 1.00 0.42 C ATOM 665 O HIS A 45 -2.819 -0.371 -5.499 1.00 0.49 O ATOM 666 CB HIS A 45 -2.900 -2.939 -6.710 1.00 0.56 C ATOM 667 CG HIS A 45 -2.540 -2.577 -8.125 1.00 0.68 C ATOM 668 ND1 HIS A 45 -2.440 -3.433 -9.191 1.00 0.96 N ATOM 669 CD2 HIS A 45 -2.150 -1.350 -8.558 1.00 0.66 C ATOM 670 CE1 HIS A 45 -2.041 -2.715 -10.255 1.00 1.04 C ATOM 671 NE2 HIS A 45 -1.893 -1.417 -9.931 1.00 0.88 N ATOM 0 H HIS A 45 -3.280 -3.227 -4.278 1.00 0.41 H new ATOM 0 HA HIS A 45 -0.909 -2.944 -5.994 1.00 0.44 H new ATOM 0 HB2 HIS A 45 -3.069 -4.015 -6.662 1.00 0.56 H new ATOM 0 HB3 HIS A 45 -3.845 -2.457 -6.461 1.00 0.56 H new ATOM 0 HD1 HIS A 45 -2.634 -4.434 -9.179 1.00 0.96 H new ATOM 0 HD2 HIS A 45 -2.054 -0.467 -7.943 1.00 0.66 H new ATOM 0 HE1 HIS A 45 -1.863 -3.125 -11.238 1.00 1.04 H new ATOM 679 N ILE A 46 -0.606 -0.557 -5.120 1.00 0.46 N ATOM 680 CA ILE A 46 -0.373 0.871 -5.103 1.00 0.44 C ATOM 681 C ILE A 46 0.149 1.249 -6.481 1.00 0.49 C ATOM 682 O ILE A 46 0.921 0.502 -7.080 1.00 0.78 O ATOM 683 CB ILE A 46 0.554 1.238 -3.935 1.00 0.47 C ATOM 684 CG1 ILE A 46 -0.247 1.004 -2.645 1.00 0.73 C ATOM 685 CG2 ILE A 46 1.052 2.689 -4.018 1.00 0.57 C ATOM 686 CD1 ILE A 46 0.590 1.141 -1.384 1.00 1.02 C ATOM 0 H ILE A 46 0.212 -1.122 -4.889 1.00 0.46 H new ATOM 0 HA ILE A 46 -1.280 1.448 -4.922 1.00 0.44 H new ATOM 0 HB ILE A 46 1.451 0.619 -3.963 1.00 0.47 H new ATOM 0 HG12 ILE A 46 -1.072 1.715 -2.604 1.00 0.73 H new ATOM 0 HG13 ILE A 46 -0.687 0.007 -2.674 1.00 0.73 H new ATOM 0 HG21 ILE A 46 1.704 2.899 -3.170 1.00 0.57 H new ATOM 0 HG22 ILE A 46 1.607 2.831 -4.946 1.00 0.57 H new ATOM 0 HG23 ILE A 46 0.200 3.368 -3.998 1.00 0.57 H new ATOM 0 HD11 ILE A 46 -0.037 0.963 -0.510 1.00 1.02 H new ATOM 0 HD12 ILE A 46 1.400 0.412 -1.404 1.00 1.02 H new ATOM 0 HD13 ILE A 46 1.008 2.146 -1.332 1.00 1.02 H new ATOM 698 N LYS A 47 -0.289 2.398 -6.995 1.00 0.50 N ATOM 699 CA LYS A 47 0.400 3.067 -8.082 1.00 0.52 C ATOM 700 C LYS A 47 0.827 4.423 -7.535 1.00 0.52 C ATOM 701 O LYS A 47 0.054 5.056 -6.815 1.00 0.66 O ATOM 702 CB LYS A 47 -0.482 3.199 -9.325 1.00 0.55 C ATOM 703 CG LYS A 47 -0.543 1.877 -10.099 1.00 0.75 C ATOM 704 CD LYS A 47 -1.329 2.027 -11.412 1.00 0.93 C ATOM 705 CE LYS A 47 -2.848 1.944 -11.203 1.00 2.08 C ATOM 706 NZ LYS A 47 -3.320 0.547 -11.134 1.00 3.60 N ATOM 0 H LYS A 47 -1.125 2.883 -6.668 1.00 0.50 H new ATOM 0 HA LYS A 47 1.263 2.490 -8.413 1.00 0.52 H new ATOM 0 HB2 LYS A 47 -1.488 3.499 -9.031 1.00 0.55 H new ATOM 0 HB3 LYS A 47 -0.091 3.985 -9.971 1.00 0.55 H new ATOM 0 HG2 LYS A 47 0.469 1.535 -10.317 1.00 0.75 H new ATOM 0 HG3 LYS A 47 -1.011 1.113 -9.479 1.00 0.75 H new ATOM 0 HD2 LYS A 47 -1.081 2.983 -11.873 1.00 0.93 H new ATOM 0 HD3 LYS A 47 -1.019 1.248 -12.108 1.00 0.93 H new ATOM 0 HE2 LYS A 47 -3.117 2.463 -10.283 1.00 2.08 H new ATOM 0 HE3 LYS A 47 -3.355 2.458 -12.019 1.00 2.08 H new ATOM 0 HZ1 LYS A 47 -4.208 0.507 -10.594 1.00 3.60 H new ATOM 0 HZ2 LYS A 47 -3.484 0.188 -12.096 1.00 3.60 H new ATOM 0 HZ3 LYS A 47 -2.601 -0.039 -10.663 1.00 3.60 H new ATOM 720 N TYR A 48 2.055 4.844 -7.828 1.00 0.67 N ATOM 721 CA TYR A 48 2.707 5.994 -7.225 1.00 0.66 C ATOM 722 C TYR A 48 3.753 6.516 -8.207 1.00 0.79 C ATOM 723 O TYR A 48 4.003 5.871 -9.222 1.00 1.13 O ATOM 724 CB TYR A 48 3.346 5.588 -5.884 1.00 0.64 C ATOM 725 CG TYR A 48 4.617 4.754 -5.983 1.00 0.71 C ATOM 726 CD1 TYR A 48 4.614 3.510 -6.640 1.00 1.64 C ATOM 727 CD2 TYR A 48 5.822 5.237 -5.442 1.00 1.74 C ATOM 728 CE1 TYR A 48 5.828 2.857 -6.913 1.00 1.84 C ATOM 729 CE2 TYR A 48 6.994 4.467 -5.527 1.00 1.77 C ATOM 730 CZ TYR A 48 7.012 3.305 -6.309 1.00 1.13 C ATOM 731 OH TYR A 48 8.166 2.593 -6.439 1.00 1.34 O ATOM 0 H TYR A 48 2.641 4.374 -8.518 1.00 0.67 H new ATOM 0 HA TYR A 48 1.985 6.784 -7.017 1.00 0.66 H new ATOM 0 HB2 TYR A 48 3.571 6.494 -5.321 1.00 0.64 H new ATOM 0 HB3 TYR A 48 2.610 5.028 -5.307 1.00 0.64 H new ATOM 0 HD1 TYR A 48 3.679 3.057 -6.934 1.00 1.64 H new ATOM 0 HD2 TYR A 48 5.846 6.203 -4.960 1.00 1.74 H new ATOM 0 HE1 TYR A 48 5.849 2.013 -7.586 1.00 1.84 H new ATOM 0 HE2 TYR A 48 7.880 4.771 -4.990 1.00 1.77 H new ATOM 0 HH TYR A 48 8.922 3.138 -6.138 1.00 1.34 H new ATOM 741 N ASP A 49 4.377 7.652 -7.895 1.00 0.77 N ATOM 742 CA ASP A 49 5.606 8.079 -8.560 1.00 0.88 C ATOM 743 C ASP A 49 6.730 8.039 -7.525 1.00 0.76 C ATOM 744 O ASP A 49 6.649 8.767 -6.534 1.00 0.83 O ATOM 745 CB ASP A 49 5.432 9.483 -9.139 1.00 1.23 C ATOM 746 CG ASP A 49 6.734 10.122 -9.625 1.00 2.78 C ATOM 747 OD1 ASP A 49 7.787 9.448 -9.571 1.00 3.91 O ATOM 748 OD2 ASP A 49 6.651 11.298 -10.032 1.00 3.75 O ATOM 0 H ASP A 49 4.046 8.298 -7.178 1.00 0.77 H new ATOM 0 HA ASP A 49 5.848 7.417 -9.391 1.00 0.88 H new ATOM 0 HB2 ASP A 49 4.729 9.437 -9.971 1.00 1.23 H new ATOM 0 HB3 ASP A 49 4.986 10.125 -8.380 1.00 1.23 H new ATOM 753 N PRO A 50 7.772 7.208 -7.705 1.00 0.77 N ATOM 754 CA PRO A 50 8.863 7.149 -6.757 1.00 0.85 C ATOM 755 C PRO A 50 9.477 8.525 -6.507 1.00 1.10 C ATOM 756 O PRO A 50 9.757 8.852 -5.354 1.00 2.20 O ATOM 757 CB PRO A 50 9.872 6.137 -7.312 1.00 0.89 C ATOM 758 CG PRO A 50 9.561 6.103 -8.806 1.00 0.93 C ATOM 759 CD PRO A 50 8.059 6.377 -8.865 1.00 0.85 C ATOM 0 HA PRO A 50 8.512 6.826 -5.777 1.00 0.85 H new ATOM 0 HB2 PRO A 50 10.899 6.450 -7.123 1.00 0.89 H new ATOM 0 HB3 PRO A 50 9.749 5.155 -6.854 1.00 0.89 H new ATOM 0 HG2 PRO A 50 10.128 6.857 -9.351 1.00 0.93 H new ATOM 0 HG3 PRO A 50 9.810 5.137 -9.246 1.00 0.93 H new ATOM 0 HD2 PRO A 50 7.789 6.886 -9.790 1.00 0.85 H new ATOM 0 HD3 PRO A 50 7.489 5.449 -8.834 1.00 0.85 H new ATOM 767 N GLU A 51 9.637 9.352 -7.540 1.00 0.72 N ATOM 768 CA GLU A 51 10.452 10.553 -7.444 1.00 0.85 C ATOM 769 C GLU A 51 9.845 11.606 -6.508 1.00 0.86 C ATOM 770 O GLU A 51 10.533 12.555 -6.133 1.00 1.23 O ATOM 771 CB GLU A 51 10.721 11.107 -8.850 1.00 1.08 C ATOM 772 CG GLU A 51 11.319 10.052 -9.797 1.00 2.18 C ATOM 773 CD GLU A 51 12.568 9.388 -9.228 1.00 3.72 C ATOM 774 OE1 GLU A 51 13.588 10.102 -9.126 1.00 4.43 O ATOM 775 OE2 GLU A 51 12.480 8.184 -8.899 1.00 4.97 O ATOM 0 H GLU A 51 9.209 9.207 -8.455 1.00 0.72 H new ATOM 0 HA GLU A 51 11.405 10.282 -6.990 1.00 0.85 H new ATOM 0 HB2 GLU A 51 9.789 11.483 -9.273 1.00 1.08 H new ATOM 0 HB3 GLU A 51 11.403 11.954 -8.778 1.00 1.08 H new ATOM 0 HG2 GLU A 51 10.569 9.288 -10.003 1.00 2.18 H new ATOM 0 HG3 GLU A 51 11.565 10.522 -10.749 1.00 2.18 H new ATOM 782 N ILE A 52 8.578 11.443 -6.110 1.00 0.83 N ATOM 783 CA ILE A 52 7.899 12.329 -5.168 1.00 0.98 C ATOM 784 C ILE A 52 7.464 11.618 -3.891 1.00 0.89 C ATOM 785 O ILE A 52 6.809 12.242 -3.057 1.00 1.28 O ATOM 786 CB ILE A 52 6.719 13.038 -5.849 1.00 1.17 C ATOM 787 CG1 ILE A 52 5.811 12.047 -6.589 1.00 1.72 C ATOM 788 CG2 ILE A 52 7.267 14.078 -6.830 1.00 1.91 C ATOM 789 CD1 ILE A 52 4.615 12.734 -7.254 1.00 2.41 C ATOM 0 H ILE A 52 7.990 10.678 -6.441 1.00 0.83 H new ATOM 0 HA ILE A 52 8.624 13.082 -4.859 1.00 0.98 H new ATOM 0 HB ILE A 52 6.115 13.522 -5.081 1.00 1.17 H new ATOM 0 HG12 ILE A 52 6.392 11.522 -7.347 1.00 1.72 H new ATOM 0 HG13 ILE A 52 5.450 11.295 -5.887 1.00 1.72 H new ATOM 0 HG21 ILE A 52 6.438 14.588 -7.320 1.00 1.91 H new ATOM 0 HG22 ILE A 52 7.872 14.805 -6.289 1.00 1.91 H new ATOM 0 HG23 ILE A 52 7.882 13.582 -7.581 1.00 1.91 H new ATOM 0 HD11 ILE A 52 4.005 11.989 -7.764 1.00 2.41 H new ATOM 0 HD12 ILE A 52 4.016 13.236 -6.495 1.00 2.41 H new ATOM 0 HD13 ILE A 52 4.972 13.467 -7.977 1.00 2.41 H new ATOM 801 N ILE A 53 7.835 10.349 -3.694 1.00 0.78 N ATOM 802 CA ILE A 53 7.559 9.703 -2.413 1.00 0.70 C ATOM 803 C ILE A 53 8.477 8.511 -2.120 1.00 0.99 C ATOM 804 O ILE A 53 8.942 8.347 -0.993 1.00 2.69 O ATOM 805 CB ILE A 53 6.058 9.358 -2.283 1.00 0.61 C ATOM 806 CG1 ILE A 53 5.781 8.946 -0.840 1.00 0.86 C ATOM 807 CG2 ILE A 53 5.595 8.310 -3.291 1.00 0.84 C ATOM 808 CD1 ILE A 53 4.293 8.799 -0.545 1.00 1.19 C ATOM 0 H ILE A 53 8.312 9.767 -4.382 1.00 0.78 H new ATOM 0 HA ILE A 53 7.797 10.427 -1.634 1.00 0.70 H new ATOM 0 HB ILE A 53 5.471 10.244 -2.526 1.00 0.61 H new ATOM 0 HG12 ILE A 53 6.283 8.001 -0.634 1.00 0.86 H new ATOM 0 HG13 ILE A 53 6.209 9.688 -0.166 1.00 0.86 H new ATOM 0 HG21 ILE A 53 4.533 8.112 -3.148 1.00 0.84 H new ATOM 0 HG22 ILE A 53 5.762 8.680 -4.303 1.00 0.84 H new ATOM 0 HG23 ILE A 53 6.159 7.389 -3.143 1.00 0.84 H new ATOM 0 HD11 ILE A 53 4.156 8.505 0.495 1.00 1.19 H new ATOM 0 HD12 ILE A 53 3.791 9.750 -0.722 1.00 1.19 H new ATOM 0 HD13 ILE A 53 3.866 8.037 -1.197 1.00 1.19 H new ATOM 820 N GLY A 54 8.735 7.667 -3.118 1.00 0.94 N ATOM 821 CA GLY A 54 9.477 6.432 -2.941 1.00 0.86 C ATOM 822 C GLY A 54 8.632 5.376 -2.217 1.00 0.67 C ATOM 823 O GLY A 54 7.663 5.700 -1.531 1.00 0.72 O ATOM 0 H GLY A 54 8.430 7.828 -4.078 1.00 0.94 H new ATOM 0 HA2 GLY A 54 9.788 6.049 -3.913 1.00 0.86 H new ATOM 0 HA3 GLY A 54 10.385 6.629 -2.371 1.00 0.86 H new ATOM 827 N PRO A 55 8.990 4.090 -2.349 1.00 0.58 N ATOM 828 CA PRO A 55 8.284 3.010 -1.681 1.00 0.57 C ATOM 829 C PRO A 55 8.396 3.145 -0.159 1.00 0.60 C ATOM 830 O PRO A 55 7.464 2.803 0.565 1.00 0.57 O ATOM 831 CB PRO A 55 8.924 1.721 -2.204 1.00 0.71 C ATOM 832 CG PRO A 55 10.334 2.152 -2.613 1.00 0.67 C ATOM 833 CD PRO A 55 10.127 3.585 -3.102 1.00 0.64 C ATOM 0 HA PRO A 55 7.215 3.021 -1.891 1.00 0.57 H new ATOM 0 HB2 PRO A 55 8.949 0.947 -1.437 1.00 0.71 H new ATOM 0 HB3 PRO A 55 8.369 1.314 -3.049 1.00 0.71 H new ATOM 0 HG2 PRO A 55 11.029 2.108 -1.774 1.00 0.67 H new ATOM 0 HG3 PRO A 55 10.740 1.513 -3.397 1.00 0.67 H new ATOM 0 HD2 PRO A 55 11.015 4.192 -2.927 1.00 0.64 H new ATOM 0 HD3 PRO A 55 9.931 3.610 -4.174 1.00 0.64 H new ATOM 841 N ARG A 56 9.535 3.637 0.337 1.00 0.80 N ATOM 842 CA ARG A 56 9.795 3.722 1.765 1.00 0.97 C ATOM 843 C ARG A 56 8.685 4.426 2.547 1.00 0.83 C ATOM 844 O ARG A 56 8.299 3.934 3.605 1.00 0.76 O ATOM 845 CB ARG A 56 11.174 4.345 2.044 1.00 1.34 C ATOM 846 CG ARG A 56 12.215 3.231 2.251 1.00 1.91 C ATOM 847 CD ARG A 56 13.583 3.697 2.783 1.00 2.99 C ATOM 848 NE ARG A 56 13.546 4.751 3.819 1.00 4.17 N ATOM 849 CZ ARG A 56 12.786 4.814 4.927 1.00 5.28 C ATOM 850 NH1 ARG A 56 11.951 3.829 5.265 1.00 5.55 N ATOM 851 NH2 ARG A 56 12.825 5.898 5.705 1.00 6.82 N ATOM 0 H ARG A 56 10.297 3.985 -0.244 1.00 0.80 H new ATOM 0 HA ARG A 56 9.806 2.696 2.133 1.00 0.97 H new ATOM 0 HB2 ARG A 56 11.471 4.983 1.211 1.00 1.34 H new ATOM 0 HB3 ARG A 56 11.125 4.979 2.929 1.00 1.34 H new ATOM 0 HG2 ARG A 56 11.805 2.498 2.945 1.00 1.91 H new ATOM 0 HG3 ARG A 56 12.369 2.719 1.301 1.00 1.91 H new ATOM 0 HD2 ARG A 56 14.107 2.832 3.190 1.00 2.99 H new ATOM 0 HD3 ARG A 56 14.174 4.061 1.942 1.00 2.99 H new ATOM 0 HE ARG A 56 14.182 5.535 3.674 1.00 4.17 H new ATOM 0 HH11 ARG A 56 11.876 2.999 4.677 1.00 5.55 H new ATOM 0 HH12 ARG A 56 11.388 3.906 6.112 1.00 5.55 H new ATOM 0 HH21 ARG A 56 13.432 6.680 5.460 1.00 6.82 H new ATOM 0 HH22 ARG A 56 12.248 5.944 6.545 1.00 6.82 H new ATOM 865 N ASP A 57 8.186 5.574 2.080 1.00 0.84 N ATOM 866 CA ASP A 57 7.157 6.274 2.840 1.00 0.77 C ATOM 867 C ASP A 57 5.813 5.548 2.796 1.00 0.69 C ATOM 868 O ASP A 57 5.092 5.481 3.788 1.00 0.81 O ATOM 869 CB ASP A 57 7.063 7.749 2.453 1.00 1.03 C ATOM 870 CG ASP A 57 6.387 8.546 3.561 1.00 2.95 C ATOM 871 OD1 ASP A 57 6.937 8.507 4.687 1.00 3.98 O ATOM 872 OD2 ASP A 57 5.353 9.181 3.259 1.00 4.11 O ATOM 0 H ASP A 57 8.468 6.023 1.209 1.00 0.84 H new ATOM 0 HA ASP A 57 7.463 6.261 3.886 1.00 0.77 H new ATOM 0 HB2 ASP A 57 8.060 8.147 2.267 1.00 1.03 H new ATOM 0 HB3 ASP A 57 6.500 7.853 1.526 1.00 1.03 H new ATOM 877 N ILE A 58 5.496 4.924 1.662 1.00 0.54 N ATOM 878 CA ILE A 58 4.320 4.070 1.566 1.00 0.47 C ATOM 879 C ILE A 58 4.432 2.956 2.609 1.00 0.45 C ATOM 880 O ILE A 58 3.492 2.684 3.359 1.00 0.47 O ATOM 881 CB ILE A 58 4.222 3.537 0.130 1.00 0.47 C ATOM 882 CG1 ILE A 58 3.755 4.662 -0.804 1.00 0.61 C ATOM 883 CG2 ILE A 58 3.281 2.337 0.033 1.00 0.57 C ATOM 884 CD1 ILE A 58 4.300 4.458 -2.217 1.00 0.92 C ATOM 0 H ILE A 58 6.038 4.996 0.801 1.00 0.54 H new ATOM 0 HA ILE A 58 3.403 4.619 1.777 1.00 0.47 H new ATOM 0 HB ILE A 58 5.212 3.196 -0.175 1.00 0.47 H new ATOM 0 HG12 ILE A 58 2.666 4.690 -0.830 1.00 0.61 H new ATOM 0 HG13 ILE A 58 4.089 5.624 -0.416 1.00 0.61 H new ATOM 0 HG21 ILE A 58 3.239 1.990 -0.999 1.00 0.57 H new ATOM 0 HG22 ILE A 58 3.649 1.534 0.671 1.00 0.57 H new ATOM 0 HG23 ILE A 58 2.283 2.630 0.358 1.00 0.57 H new ATOM 0 HD11 ILE A 58 3.955 5.268 -2.860 1.00 0.92 H new ATOM 0 HD12 ILE A 58 5.390 4.455 -2.190 1.00 0.92 H new ATOM 0 HD13 ILE A 58 3.944 3.506 -2.610 1.00 0.92 H new ATOM 896 N ILE A 59 5.604 2.327 2.670 1.00 0.54 N ATOM 897 CA ILE A 59 5.894 1.308 3.666 1.00 0.69 C ATOM 898 C ILE A 59 5.717 1.886 5.073 1.00 0.80 C ATOM 899 O ILE A 59 5.004 1.274 5.866 1.00 0.77 O ATOM 900 CB ILE A 59 7.273 0.687 3.406 1.00 0.85 C ATOM 901 CG1 ILE A 59 7.217 -0.119 2.098 1.00 0.84 C ATOM 902 CG2 ILE A 59 7.709 -0.225 4.560 1.00 1.14 C ATOM 903 CD1 ILE A 59 8.610 -0.270 1.499 1.00 1.71 C ATOM 0 H ILE A 59 6.376 2.512 2.029 1.00 0.54 H new ATOM 0 HA ILE A 59 5.182 0.486 3.587 1.00 0.69 H new ATOM 0 HB ILE A 59 8.005 1.490 3.326 1.00 0.85 H new ATOM 0 HG12 ILE A 59 6.789 -1.103 2.289 1.00 0.84 H new ATOM 0 HG13 ILE A 59 6.561 0.380 1.385 1.00 0.84 H new ATOM 0 HG21 ILE A 59 8.690 -0.646 4.340 1.00 1.14 H new ATOM 0 HG22 ILE A 59 7.761 0.354 5.482 1.00 1.14 H new ATOM 0 HG23 ILE A 59 6.986 -1.032 4.679 1.00 1.14 H new ATOM 0 HD11 ILE A 59 8.548 -0.843 0.574 1.00 1.71 H new ATOM 0 HD12 ILE A 59 9.024 0.716 1.288 1.00 1.71 H new ATOM 0 HD13 ILE A 59 9.256 -0.791 2.206 1.00 1.71 H new ATOM 915 N HIS A 60 6.290 3.067 5.369 1.00 0.97 N ATOM 916 CA HIS A 60 6.045 3.741 6.644 1.00 1.18 C ATOM 917 C HIS A 60 4.553 3.749 6.936 1.00 0.95 C ATOM 918 O HIS A 60 4.154 3.385 8.035 1.00 0.94 O ATOM 919 CB HIS A 60 6.511 5.206 6.701 1.00 1.57 C ATOM 920 CG HIS A 60 7.968 5.504 6.503 1.00 2.00 C ATOM 921 ND1 HIS A 60 8.453 6.713 6.061 1.00 2.78 N ATOM 922 CD2 HIS A 60 9.033 4.743 6.900 1.00 2.18 C ATOM 923 CE1 HIS A 60 9.789 6.661 6.146 1.00 3.44 C ATOM 924 NE2 HIS A 60 10.203 5.480 6.650 1.00 3.10 N ATOM 0 H HIS A 60 6.921 3.567 4.743 1.00 0.97 H new ATOM 0 HA HIS A 60 6.625 3.177 7.374 1.00 1.18 H new ATOM 0 HB2 HIS A 60 5.954 5.760 5.945 1.00 1.57 H new ATOM 0 HB3 HIS A 60 6.220 5.609 7.671 1.00 1.57 H new ATOM 0 HD1 HIS A 60 7.898 7.502 5.730 1.00 2.78 H new ATOM 0 HD2 HIS A 60 8.984 3.753 7.329 1.00 2.18 H new ATOM 0 HE1 HIS A 60 10.450 7.462 5.849 1.00 3.44 H new ATOM 932 N THR A 61 3.728 4.162 5.970 1.00 0.86 N ATOM 933 CA THR A 61 2.295 4.255 6.216 1.00 0.85 C ATOM 934 C THR A 61 1.742 2.885 6.615 1.00 0.55 C ATOM 935 O THR A 61 1.116 2.733 7.666 1.00 0.52 O ATOM 936 CB THR A 61 1.579 4.837 4.989 1.00 1.06 C ATOM 937 OG1 THR A 61 2.202 6.048 4.634 1.00 1.36 O ATOM 938 CG2 THR A 61 0.105 5.124 5.279 1.00 1.33 C ATOM 0 H THR A 61 4.023 4.431 5.031 1.00 0.86 H new ATOM 0 HA THR A 61 2.112 4.936 7.047 1.00 0.85 H new ATOM 0 HB THR A 61 1.639 4.105 4.183 1.00 1.06 H new ATOM 0 HG1 THR A 61 1.920 6.309 3.733 1.00 1.36 H new ATOM 0 HG21 THR A 61 -0.368 5.535 4.387 1.00 1.33 H new ATOM 0 HG22 THR A 61 -0.397 4.199 5.562 1.00 1.33 H new ATOM 0 HG23 THR A 61 0.028 5.843 6.094 1.00 1.33 H new ATOM 946 N ILE A 62 1.965 1.882 5.764 1.00 0.42 N ATOM 947 CA ILE A 62 1.335 0.577 5.909 1.00 0.38 C ATOM 948 C ILE A 62 1.783 -0.101 7.215 1.00 0.37 C ATOM 949 O ILE A 62 0.949 -0.606 7.974 1.00 0.46 O ATOM 950 CB ILE A 62 1.585 -0.257 4.639 1.00 0.41 C ATOM 951 CG1 ILE A 62 1.016 0.451 3.397 1.00 0.43 C ATOM 952 CG2 ILE A 62 0.898 -1.620 4.772 1.00 0.53 C ATOM 953 CD1 ILE A 62 1.629 -0.093 2.105 1.00 0.84 C ATOM 0 H ILE A 62 2.586 1.955 4.958 1.00 0.42 H new ATOM 0 HA ILE A 62 0.254 0.682 6.001 1.00 0.38 H new ATOM 0 HB ILE A 62 2.662 -0.380 4.524 1.00 0.41 H new ATOM 0 HG12 ILE A 62 -0.066 0.323 3.369 1.00 0.43 H new ATOM 0 HG13 ILE A 62 1.208 1.522 3.468 1.00 0.43 H new ATOM 0 HG21 ILE A 62 1.077 -2.207 3.871 1.00 0.53 H new ATOM 0 HG22 ILE A 62 1.302 -2.148 5.636 1.00 0.53 H new ATOM 0 HG23 ILE A 62 -0.174 -1.476 4.904 1.00 0.53 H new ATOM 0 HD11 ILE A 62 1.202 0.432 1.250 1.00 0.84 H new ATOM 0 HD12 ILE A 62 2.708 0.059 2.122 1.00 0.84 H new ATOM 0 HD13 ILE A 62 1.414 -1.158 2.021 1.00 0.84 H new ATOM 965 N GLU A 63 3.087 -0.068 7.499 1.00 0.49 N ATOM 966 CA GLU A 63 3.637 -0.561 8.752 1.00 0.69 C ATOM 967 C GLU A 63 3.077 0.238 9.928 1.00 0.66 C ATOM 968 O GLU A 63 2.533 -0.334 10.871 1.00 0.69 O ATOM 969 CB GLU A 63 5.168 -0.483 8.713 1.00 1.04 C ATOM 970 CG GLU A 63 5.758 -1.447 7.674 1.00 1.27 C ATOM 971 CD GLU A 63 7.281 -1.381 7.626 1.00 2.01 C ATOM 972 OE1 GLU A 63 7.833 -0.363 8.097 1.00 2.73 O ATOM 973 OE2 GLU A 63 7.867 -2.350 7.099 1.00 3.12 O ATOM 0 H GLU A 63 3.789 0.304 6.860 1.00 0.49 H new ATOM 0 HA GLU A 63 3.347 -1.603 8.886 1.00 0.69 H new ATOM 0 HB2 GLU A 63 5.475 0.536 8.479 1.00 1.04 H new ATOM 0 HB3 GLU A 63 5.570 -0.719 9.698 1.00 1.04 H new ATOM 0 HG2 GLU A 63 5.447 -2.465 7.908 1.00 1.27 H new ATOM 0 HG3 GLU A 63 5.355 -1.209 6.690 1.00 1.27 H new ATOM 980 N SER A 64 3.223 1.564 9.876 1.00 0.68 N ATOM 981 CA SER A 64 2.900 2.443 10.989 1.00 0.68 C ATOM 982 C SER A 64 1.410 2.435 11.324 1.00 0.62 C ATOM 983 O SER A 64 1.070 2.829 12.438 1.00 0.88 O ATOM 984 CB SER A 64 3.411 3.870 10.753 1.00 0.73 C ATOM 985 OG SER A 64 3.219 4.656 11.916 1.00 0.77 O ATOM 0 H SER A 64 3.571 2.056 9.053 1.00 0.68 H new ATOM 0 HA SER A 64 3.423 2.044 11.859 1.00 0.68 H new ATOM 0 HB2 SER A 64 4.469 3.847 10.491 1.00 0.73 H new ATOM 0 HB3 SER A 64 2.884 4.318 9.911 1.00 0.73 H new ATOM 0 HG SER A 64 2.445 4.319 12.414 1.00 0.77 H new ATOM 991 N LEU A 65 0.523 2.029 10.407 1.00 0.44 N ATOM 992 CA LEU A 65 -0.809 1.621 10.814 1.00 0.45 C ATOM 993 C LEU A 65 -0.706 0.343 11.654 1.00 0.63 C ATOM 994 O LEU A 65 -0.681 0.423 12.880 1.00 1.23 O ATOM 995 CB LEU A 65 -1.685 1.456 9.574 1.00 0.62 C ATOM 996 CG LEU A 65 -1.893 2.805 8.871 1.00 0.72 C ATOM 997 CD1 LEU A 65 -2.190 2.525 7.403 1.00 1.81 C ATOM 998 CD2 LEU A 65 -3.008 3.614 9.534 1.00 1.47 C ATOM 0 H LEU A 65 0.705 1.978 9.405 1.00 0.44 H new ATOM 0 HA LEU A 65 -1.281 2.379 11.439 1.00 0.45 H new ATOM 0 HB2 LEU A 65 -1.220 0.750 8.886 1.00 0.62 H new ATOM 0 HB3 LEU A 65 -2.650 1.036 9.858 1.00 0.62 H new ATOM 0 HG LEU A 65 -0.993 3.414 8.953 1.00 0.72 H new ATOM 0 HD11 LEU A 65 -2.343 3.467 6.877 1.00 1.81 H new ATOM 0 HD12 LEU A 65 -1.350 1.992 6.957 1.00 1.81 H new ATOM 0 HD13 LEU A 65 -3.090 1.915 7.324 1.00 1.81 H new ATOM 0 HD21 LEU A 65 -3.129 4.563 9.012 1.00 1.47 H new ATOM 0 HD22 LEU A 65 -3.941 3.053 9.488 1.00 1.47 H new ATOM 0 HD23 LEU A 65 -2.750 3.804 10.576 1.00 1.47 H new ATOM 1010 N GLY A 66 -0.683 -0.838 11.028 1.00 0.53 N ATOM 1011 CA GLY A 66 -0.366 -2.057 11.764 1.00 0.86 C ATOM 1012 C GLY A 66 0.101 -3.231 10.904 1.00 0.77 C ATOM 1013 O GLY A 66 -0.012 -4.367 11.362 1.00 1.14 O ATOM 0 H GLY A 66 -0.876 -0.971 10.035 1.00 0.53 H new ATOM 0 HA2 GLY A 66 0.411 -1.830 12.494 1.00 0.86 H new ATOM 0 HA3 GLY A 66 -1.249 -2.365 12.323 1.00 0.86 H new ATOM 1017 N PHE A 67 0.538 -3.014 9.657 1.00 0.64 N ATOM 1018 CA PHE A 67 0.534 -4.084 8.664 1.00 0.71 C ATOM 1019 C PHE A 67 1.921 -4.357 8.087 1.00 1.04 C ATOM 1020 O PHE A 67 2.533 -3.471 7.492 1.00 1.84 O ATOM 1021 CB PHE A 67 -0.449 -3.694 7.562 1.00 0.69 C ATOM 1022 CG PHE A 67 -1.771 -3.169 8.078 1.00 0.53 C ATOM 1023 CD1 PHE A 67 -2.545 -3.956 8.948 1.00 1.72 C ATOM 1024 CD2 PHE A 67 -2.154 -1.842 7.810 1.00 1.93 C ATOM 1025 CE1 PHE A 67 -3.776 -3.476 9.422 1.00 1.84 C ATOM 1026 CE2 PHE A 67 -3.387 -1.364 8.280 1.00 1.83 C ATOM 1027 CZ PHE A 67 -4.226 -2.209 9.019 1.00 0.55 C ATOM 0 H PHE A 67 0.893 -2.119 9.319 1.00 0.64 H new ATOM 0 HA PHE A 67 0.227 -5.013 9.145 1.00 0.71 H new ATOM 0 HB2 PHE A 67 0.011 -2.934 6.930 1.00 0.69 H new ATOM 0 HB3 PHE A 67 -0.636 -4.563 6.931 1.00 0.69 H new ATOM 0 HD1 PHE A 67 -2.192 -4.931 9.252 1.00 1.72 H new ATOM 0 HD2 PHE A 67 -1.501 -1.193 7.245 1.00 1.93 H new ATOM 0 HE1 PHE A 67 -4.373 -4.077 10.092 1.00 1.84 H new ATOM 0 HE2 PHE A 67 -3.688 -0.348 8.073 1.00 1.83 H new ATOM 0 HZ PHE A 67 -5.223 -1.884 9.279 1.00 0.55 H new ATOM 1037 N GLU A 68 2.404 -5.598 8.199 1.00 0.58 N ATOM 1038 CA GLU A 68 3.742 -5.939 7.749 1.00 0.54 C ATOM 1039 C GLU A 68 3.726 -6.104 6.228 1.00 0.59 C ATOM 1040 O GLU A 68 3.551 -7.212 5.722 1.00 1.40 O ATOM 1041 CB GLU A 68 4.194 -7.265 8.358 1.00 0.67 C ATOM 1042 CG GLU A 68 4.173 -7.435 9.874 1.00 1.79 C ATOM 1043 CD GLU A 68 4.519 -8.875 10.246 1.00 2.31 C ATOM 1044 OE1 GLU A 68 5.224 -9.521 9.431 1.00 2.69 O ATOM 1045 OE2 GLU A 68 4.020 -9.335 11.291 1.00 3.41 O ATOM 0 H GLU A 68 1.882 -6.378 8.599 1.00 0.58 H new ATOM 0 HA GLU A 68 4.423 -5.145 8.055 1.00 0.54 H new ATOM 0 HB2 GLU A 68 3.571 -8.051 7.931 1.00 0.67 H new ATOM 0 HB3 GLU A 68 5.214 -7.449 8.022 1.00 0.67 H new ATOM 0 HG2 GLU A 68 4.886 -6.751 10.334 1.00 1.79 H new ATOM 0 HG3 GLU A 68 3.188 -7.178 10.263 1.00 1.79 H new ATOM 1052 N ALA A 69 3.903 -5.025 5.474 1.00 0.92 N ATOM 1053 CA ALA A 69 3.828 -5.144 4.028 1.00 0.84 C ATOM 1054 C ALA A 69 5.113 -5.761 3.468 1.00 0.79 C ATOM 1055 O ALA A 69 6.136 -5.841 4.148 1.00 1.04 O ATOM 1056 CB ALA A 69 3.609 -3.761 3.420 1.00 1.03 C ATOM 0 H ALA A 69 4.093 -4.087 5.828 1.00 0.92 H new ATOM 0 HA ALA A 69 2.994 -5.797 3.770 1.00 0.84 H new ATOM 0 HB1 ALA A 69 3.552 -3.845 2.335 1.00 1.03 H new ATOM 0 HB2 ALA A 69 2.679 -3.339 3.800 1.00 1.03 H new ATOM 0 HB3 ALA A 69 4.440 -3.109 3.690 1.00 1.03 H new ATOM 1062 N SER A 70 5.062 -6.247 2.227 1.00 0.69 N ATOM 1063 CA SER A 70 6.176 -6.930 1.588 1.00 0.68 C ATOM 1064 C SER A 70 6.036 -6.785 0.067 1.00 0.61 C ATOM 1065 O SER A 70 5.173 -7.422 -0.531 1.00 0.61 O ATOM 1066 CB SER A 70 6.140 -8.397 2.041 1.00 0.87 C ATOM 1067 OG SER A 70 6.363 -8.505 3.442 1.00 1.89 O ATOM 0 H SER A 70 4.235 -6.174 1.635 1.00 0.69 H new ATOM 0 HA SER A 70 7.138 -6.502 1.869 1.00 0.68 H new ATOM 0 HB2 SER A 70 5.175 -8.836 1.788 1.00 0.87 H new ATOM 0 HB3 SER A 70 6.899 -8.966 1.504 1.00 0.87 H new ATOM 0 HG SER A 70 6.458 -7.609 3.828 1.00 1.89 H new ATOM 1073 N LEU A 71 6.839 -5.917 -0.561 1.00 0.73 N ATOM 1074 CA LEU A 71 6.782 -5.684 -2.004 1.00 0.76 C ATOM 1075 C LEU A 71 7.110 -6.955 -2.789 1.00 0.74 C ATOM 1076 O LEU A 71 8.138 -7.582 -2.539 1.00 1.13 O ATOM 1077 CB LEU A 71 7.620 -4.470 -2.435 1.00 1.10 C ATOM 1078 CG LEU A 71 9.041 -4.406 -1.847 1.00 1.13 C ATOM 1079 CD1 LEU A 71 10.042 -4.009 -2.938 1.00 1.91 C ATOM 1080 CD2 LEU A 71 9.106 -3.361 -0.723 1.00 2.17 C ATOM 0 H LEU A 71 7.545 -5.358 -0.081 1.00 0.73 H new ATOM 0 HA LEU A 71 5.753 -5.426 -2.252 1.00 0.76 H new ATOM 0 HB2 LEU A 71 7.695 -4.469 -3.522 1.00 1.10 H new ATOM 0 HB3 LEU A 71 7.087 -3.563 -2.151 1.00 1.10 H new ATOM 0 HG LEU A 71 9.291 -5.390 -1.450 1.00 1.13 H new ATOM 0 HD11 LEU A 71 11.045 -3.966 -2.513 1.00 1.91 H new ATOM 0 HD12 LEU A 71 10.019 -4.747 -3.739 1.00 1.91 H new ATOM 0 HD13 LEU A 71 9.775 -3.031 -3.338 1.00 1.91 H new ATOM 0 HD21 LEU A 71 10.117 -3.326 -0.316 1.00 2.17 H new ATOM 0 HD22 LEU A 71 8.841 -2.381 -1.121 1.00 2.17 H new ATOM 0 HD23 LEU A 71 8.406 -3.633 0.067 1.00 2.17 H new ATOM 1092 N VAL A 72 6.222 -7.350 -3.713 1.00 0.80 N ATOM 1093 CA VAL A 72 6.337 -8.608 -4.440 1.00 0.78 C ATOM 1094 C VAL A 72 6.882 -8.374 -5.851 1.00 1.03 C ATOM 1095 O VAL A 72 6.224 -7.781 -6.705 1.00 1.96 O ATOM 1096 CB VAL A 72 5.007 -9.388 -4.420 1.00 0.95 C ATOM 1097 CG1 VAL A 72 4.762 -9.953 -3.020 1.00 1.10 C ATOM 1098 CG2 VAL A 72 3.769 -8.577 -4.828 1.00 1.16 C ATOM 0 H VAL A 72 5.404 -6.799 -3.973 1.00 0.80 H new ATOM 0 HA VAL A 72 7.064 -9.241 -3.931 1.00 0.78 H new ATOM 0 HB VAL A 72 5.129 -10.170 -5.169 1.00 0.95 H new ATOM 0 HG11 VAL A 72 3.821 -10.504 -3.009 1.00 1.10 H new ATOM 0 HG12 VAL A 72 5.578 -10.623 -2.750 1.00 1.10 H new ATOM 0 HG13 VAL A 72 4.712 -9.135 -2.301 1.00 1.10 H new ATOM 0 HG21 VAL A 72 2.885 -9.214 -4.782 1.00 1.16 H new ATOM 0 HG22 VAL A 72 3.645 -7.735 -4.147 1.00 1.16 H new ATOM 0 HG23 VAL A 72 3.896 -8.206 -5.845 1.00 1.16 H new