USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 610 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 60 MET CE :methyl 161:sc= -0.0189 (180deg=-0.498) USER MOD Set 1.2: A 84 CYS SG : rot -161:sc= 0 USER MOD Set 2.1: A 45 MET CE :methyl 153:sc= -1.51 (180deg=0) USER MOD Set 2.2: A 50 GLN : amide:sc= -1.47 K(o=-5.9,f=-13!) USER MOD Set 2.3: A 80 MET CE :methyl -142:sc= -0.0236 (180deg=-1.47!) USER MOD Set 2.4: A 81 MET CE :methyl 149:sc= -2.93 (180deg=-0.657) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.824 K(o=-0.82,f=-2!) USER MOD Single : A 13 THR OG1 : rot -168:sc= -1.82! USER MOD Single : A 16 GLN : amide:sc= -9! C(o=-9!,f=-18!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.241 K(o=-0.24,f=-2.3!) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot -98:sc= -0.67! USER MOD Single : A 37 SER OG : rot 180:sc= -1.47! USER MOD Single : A 38 THR OG1 : rot -120:sc= -3.36! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -152:sc= -0.0469 (180deg=-1.1) USER MOD Single : A 51 ASN : amide:sc= -1.91! C(o=-1.9!,f=-7.7!) USER MOD Single : A 53 THR OG1 : rot -170:sc= -1.02 USER MOD Single : A 58 GLN : amide:sc= -1.07 K(o=-1.1,f=-3.6!) USER MOD Single : A 69 SER OG : rot 170:sc= -0.529 USER MOD Single : A 71 THR OG1 : rot 180:sc= 0.0566 USER MOD Single : A 85 MET CE :methyl -118:sc= -0.764 (180deg=-4.53!) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.351 -2.689 9.453 1.00 1.29 N ATOM 64 CA TYR A 5 77.532 -2.509 8.220 1.00 1.15 C ATOM 65 C TYR A 5 78.203 -1.504 7.278 1.00 1.04 C ATOM 66 O TYR A 5 77.991 -1.526 6.082 1.00 1.02 O ATOM 67 CB TYR A 5 76.188 -1.971 8.712 1.00 1.16 C ATOM 68 CG TYR A 5 75.336 -3.117 9.200 1.00 1.39 C ATOM 69 CD1 TYR A 5 74.572 -3.858 8.291 1.00 1.89 C ATOM 70 CD2 TYR A 5 75.312 -3.441 10.563 1.00 1.97 C ATOM 71 CE1 TYR A 5 73.783 -4.922 8.745 1.00 2.12 C ATOM 72 CE2 TYR A 5 74.523 -4.505 11.015 1.00 2.21 C ATOM 73 CZ TYR A 5 73.759 -5.246 10.106 1.00 1.97 C ATOM 74 OH TYR A 5 72.982 -6.295 10.552 1.00 2.28 O ATOM 0 HA TYR A 5 77.419 -3.438 7.661 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.344 -1.252 9.516 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.679 -1.442 7.906 1.00 1.16 H new ATOM 0 HD1 TYR A 5 74.591 -3.609 7.240 1.00 1.89 H new ATOM 0 HD2 TYR A 5 75.902 -2.870 11.264 1.00 1.97 H new ATOM 0 HE1 TYR A 5 73.192 -5.493 8.044 1.00 2.12 H new ATOM 0 HE2 TYR A 5 74.504 -4.754 12.066 1.00 2.21 H new ATOM 0 HH TYR A 5 73.081 -6.386 11.523 1.00 2.28 H new ATOM 84 N LYS A 6 79.013 -0.626 7.805 1.00 1.08 N ATOM 85 CA LYS A 6 79.692 0.373 6.930 1.00 1.15 C ATOM 86 C LYS A 6 80.805 -0.305 6.123 1.00 1.34 C ATOM 87 O LYS A 6 81.043 0.025 4.978 1.00 1.48 O ATOM 88 CB LYS A 6 80.268 1.420 7.887 1.00 1.28 C ATOM 89 CG LYS A 6 81.543 0.884 8.545 1.00 1.93 C ATOM 90 CD LYS A 6 82.218 2.008 9.333 1.00 2.17 C ATOM 91 CE LYS A 6 83.365 2.596 8.506 1.00 3.13 C ATOM 92 NZ LYS A 6 84.016 3.589 9.404 1.00 3.45 N ATOM 0 H LYS A 6 79.233 -0.557 8.799 1.00 1.08 H new ATOM 0 HA LYS A 6 79.011 0.824 6.208 1.00 1.15 H new ATOM 0 HB2 LYS A 6 80.488 2.339 7.344 1.00 1.28 H new ATOM 0 HB3 LYS A 6 79.532 1.670 8.651 1.00 1.28 H new ATOM 0 HG2 LYS A 6 81.302 0.054 9.209 1.00 1.93 H new ATOM 0 HG3 LYS A 6 82.223 0.498 7.786 1.00 1.93 H new ATOM 0 HD2 LYS A 6 81.492 2.785 9.572 1.00 2.17 H new ATOM 0 HD3 LYS A 6 82.598 1.625 10.280 1.00 2.17 H new ATOM 0 HE2 LYS A 6 84.068 1.821 8.198 1.00 3.13 H new ATOM 0 HE3 LYS A 6 82.994 3.069 7.597 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 84.813 4.036 8.908 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 83.325 4.318 9.675 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 84.365 3.109 10.258 1.00 3.45 H new ATOM 106 N ALA A 7 81.484 -1.252 6.711 1.00 1.45 N ATOM 107 CA ALA A 7 82.575 -1.953 5.975 1.00 1.74 C ATOM 108 C ALA A 7 82.005 -2.673 4.751 1.00 1.74 C ATOM 109 O ALA A 7 82.660 -2.811 3.737 1.00 1.92 O ATOM 110 CB ALA A 7 83.145 -2.960 6.975 1.00 1.95 C ATOM 0 H ALA A 7 81.331 -1.570 7.668 1.00 1.45 H new ATOM 0 HA ALA A 7 83.339 -1.265 5.612 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.956 -3.518 6.507 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.525 -2.430 7.848 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.360 -3.651 7.283 1.00 1.95 H new ATOM 116 N ALA A 8 80.786 -3.133 4.838 1.00 1.60 N ATOM 117 CA ALA A 8 80.171 -3.843 3.681 1.00 1.68 C ATOM 118 C ALA A 8 79.814 -2.842 2.580 1.00 1.49 C ATOM 119 O ALA A 8 80.213 -2.986 1.442 1.00 1.62 O ATOM 120 CB ALA A 8 78.905 -4.492 4.243 1.00 1.71 C ATOM 0 H ALA A 8 80.190 -3.047 5.661 1.00 1.60 H new ATOM 0 HA ALA A 8 80.845 -4.577 3.240 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.392 -5.036 3.450 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.174 -5.183 5.042 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.245 -3.720 4.638 1.00 1.71 H new ATOM 126 N VAL A 9 79.066 -1.829 2.913 1.00 1.25 N ATOM 127 CA VAL A 9 78.681 -0.816 1.891 1.00 1.20 C ATOM 128 C VAL A 9 79.922 -0.302 1.156 1.00 1.40 C ATOM 129 O VAL A 9 79.846 0.153 0.032 1.00 1.41 O ATOM 130 CB VAL A 9 78.026 0.313 2.686 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.633 1.445 1.735 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.776 -0.219 3.391 1.00 1.52 C ATOM 0 H VAL A 9 78.703 -1.658 3.851 1.00 1.25 H new ATOM 0 HA VAL A 9 78.013 -1.227 1.134 1.00 1.20 H new ATOM 0 HB VAL A 9 78.729 0.691 3.429 1.00 1.13 H new ATOM 0 HG11 VAL A 9 77.166 2.250 2.302 1.00 1.83 H new ATOM 0 HG12 VAL A 9 78.523 1.824 1.233 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.930 1.069 0.992 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.308 0.586 3.958 1.00 1.52 H new ATOM 0 HG22 VAL A 9 76.073 -0.596 2.649 1.00 1.52 H new ATOM 0 HG23 VAL A 9 77.056 -1.026 4.069 1.00 1.52 H new ATOM 142 N GLU A 10 81.064 -0.364 1.785 1.00 1.64 N ATOM 143 CA GLU A 10 82.307 0.128 1.125 1.00 1.94 C ATOM 144 C GLU A 10 82.905 -0.955 0.221 1.00 1.97 C ATOM 145 O GLU A 10 83.812 -0.703 -0.547 1.00 2.19 O ATOM 146 CB GLU A 10 83.263 0.449 2.275 1.00 2.23 C ATOM 147 CG GLU A 10 83.350 1.966 2.458 1.00 2.75 C ATOM 148 CD GLU A 10 83.949 2.598 1.200 1.00 3.11 C ATOM 149 OE1 GLU A 10 85.161 2.724 1.145 1.00 3.61 O ATOM 150 OE2 GLU A 10 83.187 2.943 0.313 1.00 3.35 O ATOM 0 H GLU A 10 81.190 -0.734 2.727 1.00 1.64 H new ATOM 0 HA GLU A 10 82.117 0.994 0.492 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.913 -0.019 3.195 1.00 2.23 H new ATOM 0 HB3 GLU A 10 84.251 0.040 2.065 1.00 2.23 H new ATOM 0 HG2 GLU A 10 82.359 2.378 2.648 1.00 2.75 H new ATOM 0 HG3 GLU A 10 83.965 2.204 3.326 1.00 2.75 H new ATOM 157 N GLN A 11 82.409 -2.158 0.307 1.00 1.87 N ATOM 158 CA GLN A 11 82.957 -3.252 -0.547 1.00 2.00 C ATOM 159 C GLN A 11 82.397 -3.155 -1.969 1.00 1.46 C ATOM 160 O GLN A 11 82.944 -3.712 -2.900 1.00 1.69 O ATOM 161 CB GLN A 11 82.499 -4.547 0.124 1.00 2.54 C ATOM 162 CG GLN A 11 83.721 -5.339 0.590 1.00 3.27 C ATOM 163 CD GLN A 11 83.693 -5.475 2.112 1.00 3.83 C ATOM 164 OE1 GLN A 11 82.677 -5.812 2.686 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.775 -5.225 2.797 1.00 3.95 N ATOM 0 H GLN A 11 81.649 -2.432 0.930 1.00 1.87 H new ATOM 0 HA GLN A 11 84.042 -3.199 -0.634 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.854 -4.321 0.973 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.911 -5.143 -0.574 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.726 -6.326 0.127 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.635 -4.835 0.276 1.00 3.27 H new ATOM 0 HE21 GLN A 11 85.629 -4.942 2.316 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.767 -5.313 3.813 1.00 3.95 H new ATOM 174 N LEU A 12 81.313 -2.452 -2.146 1.00 1.14 N ATOM 175 CA LEU A 12 80.722 -2.324 -3.510 1.00 1.23 C ATOM 176 C LEU A 12 81.669 -1.543 -4.426 1.00 1.75 C ATOM 177 O LEU A 12 82.782 -1.223 -4.056 1.00 2.52 O ATOM 178 CB LEU A 12 79.418 -1.553 -3.306 1.00 1.10 C ATOM 179 CG LEU A 12 78.529 -2.312 -2.320 1.00 1.16 C ATOM 180 CD1 LEU A 12 77.459 -1.369 -1.767 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.856 -3.483 -3.040 1.00 1.62 C ATOM 0 H LEU A 12 80.810 -1.961 -1.407 1.00 1.14 H new ATOM 0 HA LEU A 12 80.554 -3.293 -3.979 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.629 -0.553 -2.927 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.902 -1.431 -4.258 1.00 1.10 H new ATOM 0 HG LEU A 12 79.137 -2.691 -1.499 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.825 -1.910 -1.064 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.939 -0.535 -1.255 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.850 -0.989 -2.587 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.222 -4.025 -2.339 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.248 -3.104 -3.861 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.619 -4.155 -3.434 1.00 1.62 H new ATOM 193 N THR A 13 81.237 -1.235 -5.618 1.00 1.74 N ATOM 194 CA THR A 13 82.113 -0.475 -6.556 1.00 2.37 C ATOM 195 C THR A 13 81.442 0.842 -6.957 1.00 2.28 C ATOM 196 O THR A 13 80.270 1.052 -6.716 1.00 1.84 O ATOM 197 CB THR A 13 82.278 -1.387 -7.773 1.00 2.87 C ATOM 198 OG1 THR A 13 80.997 -1.708 -8.297 1.00 2.80 O ATOM 199 CG2 THR A 13 82.998 -2.670 -7.357 1.00 3.47 C ATOM 0 H THR A 13 80.316 -1.476 -5.984 1.00 1.74 H new ATOM 0 HA THR A 13 83.073 -0.218 -6.108 1.00 2.37 H new ATOM 0 HB THR A 13 82.866 -0.875 -8.535 1.00 2.87 H new ATOM 0 HG1 THR A 13 81.083 -2.434 -8.950 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.115 -3.319 -8.225 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.980 -2.422 -6.954 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.413 -3.185 -6.595 1.00 3.47 H new ATOM 207 N GLU A 14 82.178 1.729 -7.568 1.00 2.79 N ATOM 208 CA GLU A 14 81.584 3.032 -7.986 1.00 2.85 C ATOM 209 C GLU A 14 80.538 2.810 -9.082 1.00 2.54 C ATOM 210 O GLU A 14 79.525 3.480 -9.132 1.00 2.21 O ATOM 211 CB GLU A 14 82.760 3.847 -8.524 1.00 3.57 C ATOM 212 CG GLU A 14 82.426 5.338 -8.447 1.00 3.91 C ATOM 213 CD GLU A 14 83.491 6.056 -7.616 1.00 4.24 C ATOM 214 OE1 GLU A 14 83.356 6.073 -6.404 1.00 4.48 O ATOM 215 OE2 GLU A 14 84.423 6.578 -8.207 1.00 4.66 O ATOM 0 H GLU A 14 83.165 1.609 -7.796 1.00 2.79 H new ATOM 0 HA GLU A 14 81.078 3.539 -7.164 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.659 3.634 -7.945 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.971 3.564 -9.555 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.383 5.764 -9.449 1.00 3.91 H new ATOM 0 HG3 GLU A 14 81.443 5.479 -7.998 1.00 3.91 H new ATOM 222 N GLU A 15 80.775 1.874 -9.960 1.00 2.73 N ATOM 223 CA GLU A 15 79.794 1.610 -11.053 1.00 2.59 C ATOM 224 C GLU A 15 78.437 1.217 -10.463 1.00 2.19 C ATOM 225 O GLU A 15 77.403 1.428 -11.065 1.00 2.08 O ATOM 226 CB GLU A 15 80.391 0.447 -11.846 1.00 3.01 C ATOM 227 CG GLU A 15 80.492 -0.786 -10.946 1.00 3.67 C ATOM 228 CD GLU A 15 81.033 -1.966 -11.757 1.00 4.32 C ATOM 229 OE1 GLU A 15 80.841 -1.969 -12.961 1.00 4.51 O ATOM 230 OE2 GLU A 15 81.629 -2.846 -11.158 1.00 4.98 O ATOM 0 H GLU A 15 81.605 1.281 -9.969 1.00 2.73 H new ATOM 0 HA GLU A 15 79.625 2.487 -11.678 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.769 0.227 -12.713 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.378 0.718 -12.222 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.149 -0.580 -10.101 1.00 3.67 H new ATOM 0 HG3 GLU A 15 79.512 -1.031 -10.536 1.00 3.67 H new ATOM 237 N GLN A 16 78.432 0.646 -9.290 1.00 2.04 N ATOM 238 CA GLN A 16 77.142 0.239 -8.664 1.00 1.73 C ATOM 239 C GLN A 16 76.371 1.474 -8.183 1.00 1.35 C ATOM 240 O GLN A 16 75.376 1.860 -8.763 1.00 1.17 O ATOM 241 CB GLN A 16 77.539 -0.643 -7.479 1.00 1.74 C ATOM 242 CG GLN A 16 76.280 -1.222 -6.829 1.00 2.16 C ATOM 243 CD GLN A 16 76.187 -0.743 -5.380 1.00 2.30 C ATOM 244 OE1 GLN A 16 76.796 -1.317 -4.498 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.445 0.290 -5.093 1.00 2.19 N ATOM 0 H GLN A 16 79.265 0.444 -8.738 1.00 2.04 H new ATOM 0 HA GLN A 16 76.491 -0.286 -9.363 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.191 -1.449 -7.815 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.102 -0.060 -6.750 1.00 1.74 H new ATOM 0 HG2 GLN A 16 75.395 -0.910 -7.384 1.00 2.16 H new ATOM 0 HG3 GLN A 16 76.309 -2.311 -6.862 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.934 0.772 -5.832 1.00 2.19 H new ATOM 0 HE22 GLN A 16 75.376 0.616 -4.129 1.00 2.19 H new ATOM 254 N LYS A 17 76.823 2.094 -7.128 1.00 1.41 N ATOM 255 CA LYS A 17 76.117 3.301 -6.611 1.00 1.21 C ATOM 256 C LYS A 17 75.768 4.248 -7.764 1.00 1.08 C ATOM 257 O LYS A 17 74.785 4.961 -7.719 1.00 0.97 O ATOM 258 CB LYS A 17 77.110 3.963 -5.656 1.00 1.52 C ATOM 259 CG LYS A 17 76.976 3.337 -4.267 1.00 2.28 C ATOM 260 CD LYS A 17 78.316 3.427 -3.534 1.00 2.64 C ATOM 261 CE LYS A 17 78.324 4.662 -2.631 1.00 2.74 C ATOM 262 NZ LYS A 17 79.745 5.105 -2.597 1.00 2.91 N ATOM 0 H LYS A 17 77.651 1.817 -6.601 1.00 1.41 H new ATOM 0 HA LYS A 17 75.180 3.048 -6.115 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.127 3.837 -6.027 1.00 1.52 H new ATOM 0 HB3 LYS A 17 76.921 5.035 -5.603 1.00 1.52 H new ATOM 0 HG2 LYS A 17 76.203 3.853 -3.697 1.00 2.28 H new ATOM 0 HG3 LYS A 17 76.667 2.295 -4.354 1.00 2.28 H new ATOM 0 HD2 LYS A 17 78.478 2.528 -2.939 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.133 3.485 -4.254 1.00 2.64 H new ATOM 0 HE2 LYS A 17 77.676 5.444 -3.026 1.00 2.74 H new ATOM 0 HE3 LYS A 17 77.961 4.423 -1.631 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 79.831 5.949 -1.996 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 80.337 4.343 -2.210 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 80.061 5.333 -3.561 1.00 2.91 H new ATOM 276 N ASN A 18 76.564 4.259 -8.799 1.00 1.19 N ATOM 277 CA ASN A 18 76.274 5.157 -9.952 1.00 1.13 C ATOM 278 C ASN A 18 74.933 4.781 -10.583 1.00 0.92 C ATOM 279 O ASN A 18 74.091 5.622 -10.826 1.00 0.77 O ATOM 280 CB ASN A 18 77.419 4.917 -10.938 1.00 1.38 C ATOM 281 CG ASN A 18 78.246 6.195 -11.084 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.152 7.091 -10.269 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.060 6.319 -12.098 1.00 2.51 N ATOM 0 H ASN A 18 77.402 3.685 -8.895 1.00 1.19 H new ATOM 0 HA ASN A 18 76.205 6.204 -9.657 1.00 1.13 H new ATOM 0 HB2 ASN A 18 78.051 4.101 -10.586 1.00 1.38 H new ATOM 0 HB3 ASN A 18 77.021 4.617 -11.907 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.616 7.167 -12.205 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.140 5.567 -12.783 1.00 2.51 H new ATOM 290 N GLU A 19 74.725 3.519 -10.844 1.00 1.02 N ATOM 291 CA GLU A 19 73.436 3.089 -11.454 1.00 0.98 C ATOM 292 C GLU A 19 72.314 3.182 -10.417 1.00 0.83 C ATOM 293 O GLU A 19 71.221 3.630 -10.705 1.00 0.82 O ATOM 294 CB GLU A 19 73.661 1.636 -11.872 1.00 1.25 C ATOM 295 CG GLU A 19 73.194 1.442 -13.317 1.00 1.54 C ATOM 296 CD GLU A 19 74.043 0.361 -13.987 1.00 2.01 C ATOM 297 OE1 GLU A 19 75.247 0.544 -14.064 1.00 2.60 O ATOM 298 OE2 GLU A 19 73.476 -0.634 -14.409 1.00 2.48 O ATOM 0 H GLU A 19 75.391 2.769 -10.661 1.00 1.02 H new ATOM 0 HA GLU A 19 73.146 3.713 -12.299 1.00 0.98 H new ATOM 0 HB2 GLU A 19 74.717 1.380 -11.782 1.00 1.25 H new ATOM 0 HB3 GLU A 19 73.113 0.967 -11.209 1.00 1.25 H new ATOM 0 HG2 GLU A 19 72.142 1.156 -13.335 1.00 1.54 H new ATOM 0 HG3 GLU A 19 73.279 2.379 -13.867 1.00 1.54 H new ATOM 305 N PHE A 20 72.578 2.762 -9.210 1.00 0.83 N ATOM 306 CA PHE A 20 71.532 2.828 -8.149 1.00 0.78 C ATOM 307 C PHE A 20 71.077 4.275 -7.945 1.00 0.69 C ATOM 308 O PHE A 20 69.914 4.546 -7.723 1.00 0.74 O ATOM 309 CB PHE A 20 72.217 2.302 -6.887 1.00 0.94 C ATOM 310 CG PHE A 20 71.997 0.813 -6.770 1.00 1.20 C ATOM 311 CD1 PHE A 20 72.632 -0.062 -7.660 1.00 2.07 C ATOM 312 CD2 PHE A 20 71.159 0.308 -5.769 1.00 1.96 C ATOM 313 CE1 PHE A 20 72.427 -1.443 -7.548 1.00 2.93 C ATOM 314 CE2 PHE A 20 70.955 -1.073 -5.658 1.00 2.88 C ATOM 315 CZ PHE A 20 71.589 -1.949 -6.547 1.00 3.19 C ATOM 0 H PHE A 20 73.474 2.376 -8.912 1.00 0.83 H new ATOM 0 HA PHE A 20 70.646 2.248 -8.406 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.284 2.520 -6.924 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.819 2.808 -6.008 1.00 0.94 H new ATOM 0 HD1 PHE A 20 73.279 0.328 -8.432 1.00 2.07 H new ATOM 0 HD2 PHE A 20 70.670 0.983 -5.082 1.00 1.96 H new ATOM 0 HE1 PHE A 20 72.916 -2.118 -8.235 1.00 2.93 H new ATOM 0 HE2 PHE A 20 70.308 -1.463 -4.886 1.00 2.88 H new ATOM 0 HZ PHE A 20 71.432 -3.014 -6.461 1.00 3.19 H new ATOM 325 N LYS A 21 71.988 5.208 -8.019 1.00 0.73 N ATOM 326 CA LYS A 21 71.612 6.639 -7.828 1.00 0.83 C ATOM 327 C LYS A 21 70.415 6.994 -8.713 1.00 0.81 C ATOM 328 O LYS A 21 69.474 7.628 -8.277 1.00 0.97 O ATOM 329 CB LYS A 21 72.849 7.432 -8.250 1.00 1.00 C ATOM 330 CG LYS A 21 72.514 8.924 -8.276 1.00 1.37 C ATOM 331 CD LYS A 21 73.804 9.738 -8.392 1.00 1.81 C ATOM 332 CE LYS A 21 73.511 11.207 -8.074 1.00 2.52 C ATOM 333 NZ LYS A 21 74.845 11.871 -8.055 1.00 3.32 N ATOM 0 H LYS A 21 72.977 5.041 -8.204 1.00 0.73 H new ATOM 0 HA LYS A 21 71.320 6.857 -6.801 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.668 7.244 -7.556 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.184 7.106 -9.235 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.856 9.145 -9.117 1.00 1.37 H new ATOM 0 HG3 LYS A 21 71.977 9.202 -7.369 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.555 9.349 -7.705 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.215 9.647 -9.398 1.00 1.81 H new ATOM 0 HE2 LYS A 21 72.860 11.651 -8.827 1.00 2.52 H new ATOM 0 HE3 LYS A 21 73.005 11.310 -7.114 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 74.726 12.882 -7.843 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 75.441 11.432 -7.325 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 75.300 11.763 -8.984 1.00 3.32 H new ATOM 347 N ALA A 22 70.444 6.595 -9.955 1.00 0.78 N ATOM 348 CA ALA A 22 69.306 6.913 -10.867 1.00 0.87 C ATOM 349 C ALA A 22 67.996 6.354 -10.299 1.00 0.81 C ATOM 350 O ALA A 22 66.998 7.044 -10.224 1.00 0.83 O ATOM 351 CB ALA A 22 69.653 6.227 -12.188 1.00 0.97 C ATOM 0 H ALA A 22 71.205 6.063 -10.378 1.00 0.78 H new ATOM 0 HA ALA A 22 69.165 7.987 -10.990 1.00 0.87 H new ATOM 0 HB1 ALA A 22 68.862 6.414 -12.914 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.595 6.623 -12.567 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.750 5.153 -12.026 1.00 0.97 H new ATOM 357 N ALA A 23 67.992 5.112 -9.900 1.00 0.80 N ATOM 358 CA ALA A 23 66.746 4.515 -9.338 1.00 0.81 C ATOM 359 C ALA A 23 66.327 5.265 -8.072 1.00 0.74 C ATOM 360 O ALA A 23 65.179 5.626 -7.902 1.00 0.77 O ATOM 361 CB ALA A 23 67.115 3.068 -9.008 1.00 0.89 C ATOM 0 H ALA A 23 68.796 4.485 -9.938 1.00 0.80 H new ATOM 0 HA ALA A 23 65.909 4.573 -10.033 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.248 2.558 -8.588 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.431 2.557 -9.917 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.929 3.056 -8.283 1.00 0.89 H new ATOM 367 N PHE A 24 67.252 5.506 -7.184 1.00 0.71 N ATOM 368 CA PHE A 24 66.914 6.237 -5.930 1.00 0.72 C ATOM 369 C PHE A 24 66.027 7.447 -6.252 1.00 0.71 C ATOM 370 O PHE A 24 65.073 7.731 -5.555 1.00 0.73 O ATOM 371 CB PHE A 24 68.273 6.669 -5.360 1.00 0.82 C ATOM 372 CG PHE A 24 68.135 7.931 -4.536 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.009 8.126 -3.727 1.00 1.51 C ATOM 374 CD2 PHE A 24 69.137 8.908 -4.586 1.00 1.81 C ATOM 375 CE1 PHE A 24 66.886 9.296 -2.968 1.00 1.88 C ATOM 376 CE2 PHE A 24 69.014 10.078 -3.827 1.00 2.09 C ATOM 377 CZ PHE A 24 67.888 10.271 -3.018 1.00 1.85 C ATOM 0 H PHE A 24 68.229 5.228 -7.273 1.00 0.71 H new ATOM 0 HA PHE A 24 66.355 5.630 -5.218 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.684 5.870 -4.743 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.977 6.837 -6.175 1.00 0.82 H new ATOM 0 HD1 PHE A 24 66.235 7.374 -3.688 1.00 1.51 H new ATOM 0 HD2 PHE A 24 70.005 8.759 -5.211 1.00 1.81 H new ATOM 0 HE1 PHE A 24 66.017 9.446 -2.344 1.00 1.88 H new ATOM 0 HE2 PHE A 24 69.787 10.831 -3.866 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.793 11.173 -2.432 1.00 1.85 H new ATOM 387 N ASP A 25 66.339 8.163 -7.296 1.00 0.81 N ATOM 388 CA ASP A 25 65.518 9.354 -7.656 1.00 0.97 C ATOM 389 C ASP A 25 64.130 8.921 -8.136 1.00 1.04 C ATOM 390 O ASP A 25 63.225 9.724 -8.249 1.00 1.23 O ATOM 391 CB ASP A 25 66.287 10.037 -8.788 1.00 1.18 C ATOM 392 CG ASP A 25 67.523 10.733 -8.218 1.00 1.57 C ATOM 393 OD1 ASP A 25 67.742 10.625 -7.022 1.00 1.98 O ATOM 394 OD2 ASP A 25 68.231 11.363 -8.987 1.00 2.18 O ATOM 0 H ASP A 25 67.127 7.975 -7.916 1.00 0.81 H new ATOM 0 HA ASP A 25 65.364 10.019 -6.806 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.583 9.302 -9.536 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.647 10.763 -9.290 1.00 1.18 H new ATOM 399 N ILE A 26 63.957 7.660 -8.427 1.00 0.99 N ATOM 400 CA ILE A 26 62.631 7.182 -8.907 1.00 1.18 C ATOM 401 C ILE A 26 61.729 6.809 -7.728 1.00 1.09 C ATOM 402 O ILE A 26 60.518 6.854 -7.826 1.00 1.23 O ATOM 403 CB ILE A 26 62.947 5.953 -9.751 1.00 1.38 C ATOM 404 CG1 ILE A 26 63.922 6.351 -10.867 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.647 5.416 -10.353 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.857 5.333 -12.006 1.00 1.61 C ATOM 0 H ILE A 26 64.677 6.941 -8.353 1.00 0.99 H new ATOM 0 HA ILE A 26 62.098 7.947 -9.472 1.00 1.18 H new ATOM 0 HB ILE A 26 63.404 5.178 -9.136 1.00 1.38 H new ATOM 0 HG12 ILE A 26 63.673 7.344 -11.241 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.937 6.404 -10.473 1.00 1.55 H new ATOM 0 HG21 ILE A 26 61.863 4.536 -10.959 1.00 1.60 H new ATOM 0 HG22 ILE A 26 60.960 5.145 -9.552 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.191 6.184 -10.978 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.552 5.623 -12.794 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.128 4.347 -11.629 1.00 1.61 H new ATOM 0 HD13 ILE A 26 62.845 5.302 -12.409 1.00 1.61 H new ATOM 418 N PHE A 27 62.301 6.435 -6.616 1.00 0.94 N ATOM 419 CA PHE A 27 61.464 6.056 -5.442 1.00 0.95 C ATOM 420 C PHE A 27 61.101 7.299 -4.623 1.00 0.79 C ATOM 421 O PHE A 27 60.206 7.272 -3.802 1.00 0.87 O ATOM 422 CB PHE A 27 62.342 5.111 -4.620 1.00 1.05 C ATOM 423 CG PHE A 27 63.003 4.105 -5.534 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.275 3.522 -6.578 1.00 1.97 C ATOM 425 CD2 PHE A 27 64.344 3.757 -5.336 1.00 1.67 C ATOM 426 CE1 PHE A 27 62.888 2.590 -7.424 1.00 2.24 C ATOM 427 CE2 PHE A 27 64.957 2.825 -6.183 1.00 1.91 C ATOM 428 CZ PHE A 27 64.229 2.242 -7.227 1.00 1.91 C ATOM 0 H PHE A 27 63.309 6.376 -6.470 1.00 0.94 H new ATOM 0 HA PHE A 27 60.525 5.588 -5.739 1.00 0.95 H new ATOM 0 HB2 PHE A 27 63.100 5.680 -4.081 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.738 4.596 -3.873 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.240 3.791 -6.731 1.00 1.97 H new ATOM 0 HD2 PHE A 27 64.906 4.207 -4.531 1.00 1.67 H new ATOM 0 HE1 PHE A 27 62.326 2.140 -8.229 1.00 2.24 H new ATOM 0 HE2 PHE A 27 65.992 2.556 -6.031 1.00 1.91 H new ATOM 0 HZ PHE A 27 64.702 1.524 -7.880 1.00 1.91 H new ATOM 438 N VAL A 28 61.790 8.387 -4.837 1.00 0.76 N ATOM 439 CA VAL A 28 61.488 9.625 -4.069 1.00 0.78 C ATOM 440 C VAL A 28 60.411 10.447 -4.783 1.00 0.97 C ATOM 441 O VAL A 28 60.081 11.542 -4.371 1.00 1.39 O ATOM 442 CB VAL A 28 62.811 10.386 -4.036 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.915 9.467 -3.510 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.166 10.851 -5.450 1.00 1.34 C ATOM 0 H VAL A 28 62.550 8.470 -5.512 1.00 0.76 H new ATOM 0 HA VAL A 28 61.107 9.414 -3.070 1.00 0.78 H new ATOM 0 HB VAL A 28 62.716 11.252 -3.381 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.860 10.010 -3.486 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.662 9.134 -2.503 1.00 1.33 H new ATOM 0 HG13 VAL A 28 64.011 8.601 -4.165 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.111 11.395 -5.428 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.261 9.985 -6.105 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.380 11.505 -5.826 1.00 1.34 H new ATOM 454 N LEU A 29 59.861 9.931 -5.847 1.00 1.11 N ATOM 455 CA LEU A 29 58.806 10.690 -6.580 1.00 1.39 C ATOM 456 C LEU A 29 57.629 10.988 -5.648 1.00 1.56 C ATOM 457 O LEU A 29 56.884 11.926 -5.855 1.00 1.98 O ATOM 458 CB LEU A 29 58.369 9.768 -7.719 1.00 1.45 C ATOM 459 CG LEU A 29 59.484 9.680 -8.761 1.00 1.71 C ATOM 460 CD1 LEU A 29 59.109 8.643 -9.823 1.00 2.28 C ATOM 461 CD2 LEU A 29 59.667 11.046 -9.429 1.00 2.41 C ATOM 0 H LEU A 29 60.095 9.020 -6.241 1.00 1.11 H new ATOM 0 HA LEU A 29 59.169 11.648 -6.951 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.141 8.775 -7.330 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.457 10.148 -8.179 1.00 1.45 H new ATOM 0 HG LEU A 29 60.413 9.384 -8.274 1.00 1.71 H new ATOM 0 HD11 LEU A 29 59.904 8.580 -10.566 1.00 2.28 H new ATOM 0 HD12 LEU A 29 58.976 7.670 -9.350 1.00 2.28 H new ATOM 0 HD13 LEU A 29 58.180 8.940 -10.309 1.00 2.28 H new ATOM 0 HD21 LEU A 29 60.462 10.984 -10.172 1.00 2.41 H new ATOM 0 HD22 LEU A 29 58.737 11.340 -9.916 1.00 2.41 H new ATOM 0 HD23 LEU A 29 59.932 11.787 -8.675 1.00 2.41 H new ATOM 473 N GLY A 30 57.458 10.198 -4.626 1.00 1.92 N ATOM 474 CA GLY A 30 56.331 10.436 -3.681 1.00 2.16 C ATOM 475 C GLY A 30 56.829 11.244 -2.482 1.00 1.95 C ATOM 476 O GLY A 30 56.055 11.697 -1.662 1.00 2.01 O ATOM 0 H GLY A 30 58.050 9.397 -4.404 1.00 1.92 H new ATOM 0 HA2 GLY A 30 55.527 10.972 -4.185 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.918 9.485 -3.345 1.00 2.16 H new ATOM 480 N ALA A 31 58.118 11.427 -2.369 1.00 1.94 N ATOM 481 CA ALA A 31 58.662 12.206 -1.219 1.00 1.87 C ATOM 482 C ALA A 31 58.667 13.701 -1.545 1.00 2.03 C ATOM 483 O ALA A 31 58.791 14.097 -2.687 1.00 2.28 O ATOM 484 CB ALA A 31 60.092 11.698 -1.034 1.00 1.50 C ATOM 0 H ALA A 31 58.816 11.071 -3.022 1.00 1.94 H new ATOM 0 HA ALA A 31 58.063 12.078 -0.318 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.561 12.225 -0.203 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.074 10.629 -0.822 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.662 11.877 -1.945 1.00 1.50 H new ATOM 490 N GLU A 32 58.539 14.532 -0.549 1.00 2.22 N ATOM 491 CA GLU A 32 58.543 16.001 -0.797 1.00 2.52 C ATOM 492 C GLU A 32 59.965 16.550 -0.664 1.00 2.19 C ATOM 493 O GLU A 32 60.238 17.687 -0.992 1.00 2.44 O ATOM 494 CB GLU A 32 57.633 16.585 0.284 1.00 3.02 C ATOM 495 CG GLU A 32 56.223 16.015 0.122 1.00 3.65 C ATOM 496 CD GLU A 32 55.292 16.654 1.153 1.00 4.03 C ATOM 497 OE1 GLU A 32 55.331 16.234 2.298 1.00 4.34 O ATOM 498 OE2 GLU A 32 54.554 17.551 0.780 1.00 4.40 O ATOM 0 H GLU A 32 58.432 14.257 0.427 1.00 2.22 H new ATOM 0 HA GLU A 32 58.197 16.257 -1.799 1.00 2.52 H new ATOM 0 HB2 GLU A 32 58.023 16.344 1.273 1.00 3.02 H new ATOM 0 HB3 GLU A 32 57.609 17.672 0.207 1.00 3.02 H new ATOM 0 HG2 GLU A 32 55.855 16.209 -0.885 1.00 3.65 H new ATOM 0 HG3 GLU A 32 56.240 14.933 0.253 1.00 3.65 H new ATOM 505 N ASP A 33 60.874 15.744 -0.185 1.00 1.88 N ATOM 506 CA ASP A 33 62.280 16.211 -0.031 1.00 1.82 C ATOM 507 C ASP A 33 63.196 15.418 -0.967 1.00 1.49 C ATOM 508 O ASP A 33 64.316 15.808 -1.237 1.00 1.70 O ATOM 509 CB ASP A 33 62.632 15.929 1.430 1.00 2.02 C ATOM 510 CG ASP A 33 62.544 14.425 1.694 1.00 2.43 C ATOM 511 OD1 ASP A 33 63.159 13.676 0.954 1.00 2.98 O ATOM 512 OD2 ASP A 33 61.863 14.048 2.633 1.00 2.79 O ATOM 0 H ASP A 33 60.702 14.782 0.106 1.00 1.88 H new ATOM 0 HA ASP A 33 62.400 17.265 -0.281 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.637 16.289 1.649 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.950 16.465 2.090 1.00 2.02 H new ATOM 517 N GLY A 34 62.725 14.307 -1.465 1.00 1.25 N ATOM 518 CA GLY A 34 63.562 13.485 -2.383 1.00 1.06 C ATOM 519 C GLY A 34 64.115 12.277 -1.627 1.00 0.97 C ATOM 520 O GLY A 34 65.234 11.856 -1.844 1.00 1.19 O ATOM 0 H GLY A 34 61.795 13.933 -1.275 1.00 1.25 H new ATOM 0 HA2 GLY A 34 62.968 13.153 -3.235 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.381 14.085 -2.780 1.00 1.06 H new ATOM 524 N CYS A 35 63.338 11.715 -0.745 1.00 0.83 N ATOM 525 CA CYS A 35 63.814 10.531 0.025 1.00 0.79 C ATOM 526 C CYS A 35 63.039 9.282 -0.404 1.00 0.72 C ATOM 527 O CYS A 35 62.040 9.368 -1.090 1.00 0.75 O ATOM 528 CB CYS A 35 63.525 10.866 1.489 1.00 0.83 C ATOM 529 SG CYS A 35 64.880 11.864 2.158 1.00 1.87 S ATOM 0 H CYS A 35 62.392 12.024 -0.523 1.00 0.83 H new ATOM 0 HA CYS A 35 64.871 10.325 -0.142 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.584 11.410 1.570 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.414 9.949 2.068 1.00 0.83 H new ATOM 0 HG CYS A 35 65.701 11.098 2.813 1.00 1.87 H new ATOM 535 N ILE A 36 63.489 8.122 -0.009 1.00 0.68 N ATOM 536 CA ILE A 36 62.767 6.876 -0.403 1.00 0.69 C ATOM 537 C ILE A 36 62.063 6.269 0.812 1.00 0.78 C ATOM 538 O ILE A 36 62.592 5.402 1.480 1.00 0.91 O ATOM 539 CB ILE A 36 63.840 5.914 -0.929 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.937 6.690 -1.663 1.00 0.65 C ATOM 541 CG2 ILE A 36 63.194 4.925 -1.899 1.00 0.65 C ATOM 542 CD1 ILE A 36 66.070 5.733 -2.039 1.00 0.76 C ATOM 0 H ILE A 36 64.320 7.982 0.566 1.00 0.68 H new ATOM 0 HA ILE A 36 62.005 7.075 -1.157 1.00 0.69 H new ATOM 0 HB ILE A 36 64.283 5.382 -0.087 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.529 7.159 -2.559 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.318 7.491 -1.029 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.952 4.238 -2.277 1.00 0.65 H new ATOM 0 HG22 ILE A 36 62.419 4.361 -1.381 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.750 5.470 -2.732 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.852 6.283 -2.562 1.00 0.76 H new ATOM 0 HD12 ILE A 36 66.483 5.285 -1.135 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.683 4.948 -2.688 1.00 0.76 H new ATOM 554 N SER A 37 60.874 6.717 1.106 1.00 0.79 N ATOM 555 CA SER A 37 60.138 6.163 2.277 1.00 0.91 C ATOM 556 C SER A 37 59.761 4.702 2.018 1.00 0.85 C ATOM 557 O SER A 37 59.674 4.264 0.888 1.00 0.92 O ATOM 558 CB SER A 37 58.883 7.026 2.400 1.00 1.09 C ATOM 559 OG SER A 37 59.259 8.350 2.755 1.00 1.94 O ATOM 0 H SER A 37 60.380 7.443 0.586 1.00 0.79 H new ATOM 0 HA SER A 37 60.736 6.181 3.188 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.337 7.031 1.457 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.214 6.611 3.154 1.00 1.09 H new ATOM 0 HG SER A 37 58.457 8.908 2.833 1.00 1.94 H new ATOM 565 N THR A 38 59.536 3.944 3.056 1.00 0.88 N ATOM 566 CA THR A 38 59.166 2.512 2.866 1.00 1.02 C ATOM 567 C THR A 38 57.813 2.405 2.157 1.00 1.13 C ATOM 568 O THR A 38 57.483 1.387 1.580 1.00 1.48 O ATOM 569 CB THR A 38 59.082 1.934 4.280 1.00 1.12 C ATOM 570 OG1 THR A 38 59.063 0.515 4.209 1.00 1.47 O ATOM 571 CG2 THR A 38 57.808 2.432 4.960 1.00 1.25 C ATOM 0 H THR A 38 59.592 4.253 4.026 1.00 0.88 H new ATOM 0 HA THR A 38 59.888 1.976 2.250 1.00 1.02 H new ATOM 0 HB THR A 38 59.948 2.256 4.858 1.00 1.12 H new ATOM 0 HG1 THR A 38 58.236 0.178 4.613 1.00 1.47 H new ATOM 0 HG21 THR A 38 57.748 2.020 5.967 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.826 3.521 5.014 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.939 2.111 4.385 1.00 1.25 H new ATOM 579 N LYS A 39 57.028 3.447 2.193 1.00 1.09 N ATOM 580 CA LYS A 39 55.699 3.403 1.519 1.00 1.33 C ATOM 581 C LYS A 39 55.882 3.256 0.006 1.00 1.20 C ATOM 582 O LYS A 39 55.158 2.533 -0.649 1.00 1.45 O ATOM 583 CB LYS A 39 55.039 4.742 1.852 1.00 1.57 C ATOM 584 CG LYS A 39 54.285 4.627 3.179 1.00 2.27 C ATOM 585 CD LYS A 39 55.068 5.350 4.276 1.00 2.86 C ATOM 586 CE LYS A 39 54.136 6.311 5.020 1.00 3.52 C ATOM 587 NZ LYS A 39 54.940 6.818 6.166 1.00 4.37 N ATOM 0 H LYS A 39 57.249 4.327 2.660 1.00 1.09 H new ATOM 0 HA LYS A 39 55.094 2.559 1.851 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.795 5.525 1.918 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.352 5.028 1.056 1.00 1.57 H new ATOM 0 HG2 LYS A 39 53.290 5.060 3.082 1.00 2.27 H new ATOM 0 HG3 LYS A 39 54.152 3.578 3.444 1.00 2.27 H new ATOM 0 HD2 LYS A 39 55.492 4.626 4.972 1.00 2.86 H new ATOM 0 HD3 LYS A 39 55.902 5.900 3.840 1.00 2.86 H new ATOM 0 HE2 LYS A 39 53.812 7.127 4.373 1.00 3.52 H new ATOM 0 HE3 LYS A 39 53.236 5.801 5.364 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 54.368 7.484 6.724 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 55.228 6.020 6.768 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 55.786 7.305 5.808 1.00 4.37 H new ATOM 601 N GLU A 40 56.846 3.936 -0.552 1.00 0.96 N ATOM 602 CA GLU A 40 57.077 3.833 -2.022 1.00 0.95 C ATOM 603 C GLU A 40 58.262 2.908 -2.303 1.00 0.84 C ATOM 604 O GLU A 40 58.940 3.034 -3.304 1.00 0.95 O ATOM 605 CB GLU A 40 57.391 5.261 -2.473 1.00 1.08 C ATOM 606 CG GLU A 40 56.196 6.165 -2.166 1.00 1.33 C ATOM 607 CD GLU A 40 55.220 6.143 -3.342 1.00 1.85 C ATOM 608 OE1 GLU A 40 54.768 5.065 -3.691 1.00 2.70 O ATOM 609 OE2 GLU A 40 54.942 7.205 -3.877 1.00 1.99 O ATOM 0 H GLU A 40 57.483 4.558 -0.055 1.00 0.96 H new ATOM 0 HA GLU A 40 56.218 3.419 -2.550 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.280 5.629 -1.961 1.00 1.08 H new ATOM 0 HB3 GLU A 40 57.609 5.277 -3.541 1.00 1.08 H new ATOM 0 HG2 GLU A 40 55.695 5.827 -1.259 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.536 7.184 -1.982 1.00 1.33 H new ATOM 616 N LEU A 41 58.518 1.976 -1.425 1.00 0.81 N ATOM 617 CA LEU A 41 59.659 1.042 -1.641 1.00 0.75 C ATOM 618 C LEU A 41 59.139 -0.344 -2.032 1.00 0.77 C ATOM 619 O LEU A 41 59.787 -1.082 -2.748 1.00 0.77 O ATOM 620 CB LEU A 41 60.384 0.985 -0.297 1.00 0.82 C ATOM 621 CG LEU A 41 61.817 1.494 -0.468 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.505 1.561 0.896 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.590 0.540 -1.381 1.00 1.20 C ATOM 0 H LEU A 41 57.986 1.821 -0.568 1.00 0.81 H new ATOM 0 HA LEU A 41 60.318 1.372 -2.444 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.857 1.592 0.439 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.393 -0.037 0.081 1.00 0.82 H new ATOM 0 HG LEU A 41 61.797 2.489 -0.912 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.525 1.924 0.771 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.955 2.240 1.548 1.00 1.10 H new ATOM 0 HD13 LEU A 41 62.525 0.567 1.342 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.611 0.901 -1.504 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.608 -0.455 -0.936 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.102 0.493 -2.355 1.00 1.20 H new ATOM 635 N GLY A 42 57.970 -0.702 -1.572 1.00 0.88 N ATOM 636 CA GLY A 42 57.411 -2.038 -1.921 1.00 1.02 C ATOM 637 C GLY A 42 57.461 -2.228 -3.438 1.00 0.99 C ATOM 638 O GLY A 42 58.111 -3.124 -3.939 1.00 1.11 O ATOM 0 H GLY A 42 57.380 -0.127 -0.971 1.00 0.88 H new ATOM 0 HA2 GLY A 42 57.981 -2.824 -1.426 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.383 -2.118 -1.567 1.00 1.02 H new ATOM 642 N LYS A 43 56.783 -1.389 -4.172 1.00 0.91 N ATOM 643 CA LYS A 43 56.797 -1.521 -5.656 1.00 1.00 C ATOM 644 C LYS A 43 58.232 -1.403 -6.176 1.00 0.84 C ATOM 645 O LYS A 43 58.565 -1.910 -7.228 1.00 0.89 O ATOM 646 CB LYS A 43 55.941 -0.362 -6.167 1.00 1.12 C ATOM 647 CG LYS A 43 56.384 0.938 -5.492 1.00 1.32 C ATOM 648 CD LYS A 43 55.183 1.592 -4.806 1.00 1.85 C ATOM 649 CE LYS A 43 54.325 2.308 -5.852 1.00 2.24 C ATOM 650 NZ LYS A 43 52.984 1.668 -5.750 1.00 2.80 N ATOM 0 H LYS A 43 56.221 -0.619 -3.809 1.00 0.91 H new ATOM 0 HA LYS A 43 56.413 -2.484 -5.992 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.039 -0.274 -7.249 1.00 1.12 H new ATOM 0 HB3 LYS A 43 54.889 -0.553 -5.956 1.00 1.12 H new ATOM 0 HG2 LYS A 43 57.166 0.733 -4.761 1.00 1.32 H new ATOM 0 HG3 LYS A 43 56.809 1.617 -6.231 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.590 0.837 -4.289 1.00 1.85 H new ATOM 0 HD3 LYS A 43 55.523 2.302 -4.052 1.00 1.85 H new ATOM 0 HE2 LYS A 43 54.269 3.378 -5.652 1.00 2.24 H new ATOM 0 HE3 LYS A 43 54.743 2.193 -6.852 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 52.337 2.105 -6.437 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.068 0.651 -5.952 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.609 1.800 -4.789 1.00 2.80 H new ATOM 664 N VAL A 44 59.083 -0.737 -5.444 1.00 0.75 N ATOM 665 CA VAL A 44 60.498 -0.585 -5.893 1.00 0.68 C ATOM 666 C VAL A 44 61.259 -1.900 -5.692 1.00 0.68 C ATOM 667 O VAL A 44 61.820 -2.450 -6.619 1.00 0.76 O ATOM 668 CB VAL A 44 61.081 0.512 -5.001 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.575 0.670 -5.295 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.365 1.833 -5.284 1.00 1.70 C ATOM 0 H VAL A 44 58.860 -0.291 -4.554 1.00 0.75 H new ATOM 0 HA VAL A 44 60.571 -0.332 -6.951 1.00 0.68 H new ATOM 0 HB VAL A 44 60.943 0.240 -3.955 1.00 0.72 H new ATOM 0 HG11 VAL A 44 62.990 1.452 -4.659 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.087 -0.271 -5.094 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.713 0.942 -6.341 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.780 2.615 -4.648 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.503 2.105 -6.331 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.301 1.722 -5.075 1.00 1.70 H new ATOM 680 N MET A 45 61.282 -2.405 -4.489 1.00 0.79 N ATOM 681 CA MET A 45 62.005 -3.682 -4.230 1.00 0.99 C ATOM 682 C MET A 45 61.694 -4.699 -5.332 1.00 1.03 C ATOM 683 O MET A 45 62.544 -5.460 -5.748 1.00 1.16 O ATOM 684 CB MET A 45 61.472 -4.174 -2.883 1.00 1.26 C ATOM 685 CG MET A 45 62.160 -3.411 -1.749 1.00 1.54 C ATOM 686 SD MET A 45 63.659 -4.295 -1.251 1.00 2.11 S ATOM 687 CE MET A 45 64.829 -2.948 -1.553 1.00 1.74 C ATOM 0 H MET A 45 60.831 -1.988 -3.674 1.00 0.79 H new ATOM 0 HA MET A 45 63.087 -3.548 -4.217 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.393 -4.027 -2.832 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.653 -5.244 -2.778 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.411 -2.402 -2.075 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.484 -3.312 -0.900 1.00 1.54 H new ATOM 0 HE1 MET A 45 65.695 -3.066 -0.902 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.151 -2.972 -2.594 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.346 -1.993 -1.345 1.00 1.74 H new ATOM 697 N ARG A 46 60.477 -4.716 -5.808 1.00 1.05 N ATOM 698 CA ARG A 46 60.111 -5.683 -6.883 1.00 1.22 C ATOM 699 C ARG A 46 60.875 -5.359 -8.169 1.00 1.26 C ATOM 700 O ARG A 46 61.324 -6.241 -8.875 1.00 1.51 O ATOM 701 CB ARG A 46 58.607 -5.494 -7.087 1.00 1.28 C ATOM 702 CG ARG A 46 57.841 -6.414 -6.133 1.00 1.46 C ATOM 703 CD ARG A 46 56.614 -6.986 -6.849 1.00 1.98 C ATOM 704 NE ARG A 46 55.446 -6.438 -6.105 1.00 2.34 N ATOM 705 CZ ARG A 46 54.281 -7.020 -6.199 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.794 -7.314 -7.373 1.00 3.26 N ATOM 707 NH2 ARG A 46 53.604 -7.305 -5.121 1.00 3.34 N ATOM 0 H ARG A 46 59.722 -4.103 -5.499 1.00 1.05 H new ATOM 0 HA ARG A 46 60.360 -6.711 -6.619 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.333 -4.455 -6.905 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.338 -5.719 -8.119 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.488 -7.223 -5.794 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.532 -5.860 -5.246 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.592 -6.685 -7.896 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.618 -8.076 -6.831 1.00 1.98 H new ATOM 0 HE ARG A 46 55.556 -5.608 -5.522 1.00 2.34 H new ATOM 0 HH11 ARG A 46 54.323 -7.089 -8.216 1.00 3.26 H new ATOM 0 HH12 ARG A 46 52.884 -7.769 -7.448 1.00 3.26 H new ATOM 0 HH21 ARG A 46 53.985 -7.073 -4.204 1.00 3.34 H new ATOM 0 HH22 ARG A 46 52.694 -7.760 -5.196 1.00 3.34 H new ATOM 721 N MET A 47 61.031 -4.101 -8.479 1.00 1.11 N ATOM 722 CA MET A 47 61.770 -3.725 -9.719 1.00 1.26 C ATOM 723 C MET A 47 63.231 -4.167 -9.613 1.00 1.19 C ATOM 724 O MET A 47 63.689 -5.016 -10.352 1.00 1.31 O ATOM 725 CB MET A 47 61.673 -2.201 -9.792 1.00 1.28 C ATOM 726 CG MET A 47 60.203 -1.780 -9.759 1.00 1.46 C ATOM 727 SD MET A 47 59.947 -0.392 -10.891 1.00 1.99 S ATOM 728 CE MET A 47 61.218 0.697 -10.203 1.00 2.19 C ATOM 0 H MET A 47 60.679 -3.318 -7.928 1.00 1.11 H new ATOM 0 HA MET A 47 61.357 -4.201 -10.609 1.00 1.26 H new ATOM 0 HB2 MET A 47 62.210 -1.752 -8.956 1.00 1.28 H new ATOM 0 HB3 MET A 47 62.145 -1.839 -10.705 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.567 -2.618 -10.045 1.00 1.46 H new ATOM 0 HG3 MET A 47 59.918 -1.494 -8.746 1.00 1.46 H new ATOM 0 HE1 MET A 47 60.939 1.736 -10.377 1.00 2.19 H new ATOM 0 HE2 MET A 47 61.308 0.520 -9.131 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.173 0.492 -10.686 1.00 2.19 H new ATOM 738 N LEU A 48 63.968 -3.595 -8.699 1.00 1.09 N ATOM 739 CA LEU A 48 65.400 -3.983 -8.547 1.00 1.18 C ATOM 740 C LEU A 48 65.541 -5.507 -8.581 1.00 1.51 C ATOM 741 O LEU A 48 66.008 -6.075 -9.549 1.00 1.89 O ATOM 742 CB LEU A 48 65.816 -3.435 -7.181 1.00 1.18 C ATOM 743 CG LEU A 48 65.769 -1.906 -7.208 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.974 -1.362 -5.792 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.881 -1.380 -8.120 1.00 1.70 C ATOM 0 H LEU A 48 63.641 -2.877 -8.052 1.00 1.09 H new ATOM 0 HA LEU A 48 66.023 -3.589 -9.350 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.150 -3.816 -6.407 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.822 -3.774 -6.932 1.00 1.18 H new ATOM 0 HG LEU A 48 64.800 -1.579 -7.586 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.940 -0.273 -5.812 1.00 2.05 H new ATOM 0 HD12 LEU A 48 65.185 -1.737 -5.140 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.943 -1.688 -5.414 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.850 -0.291 -8.141 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.849 -1.708 -7.740 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.737 -1.767 -9.129 1.00 1.70 H new ATOM 757 N GLY A 49 65.140 -6.176 -7.533 1.00 1.56 N ATOM 758 CA GLY A 49 65.254 -7.662 -7.511 1.00 1.97 C ATOM 759 C GLY A 49 64.930 -8.183 -6.109 1.00 1.69 C ATOM 760 O GLY A 49 65.528 -9.129 -5.635 1.00 1.87 O ATOM 0 H GLY A 49 64.739 -5.758 -6.693 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.571 -8.100 -8.239 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.261 -7.963 -7.798 1.00 1.97 H new ATOM 764 N GLN A 50 63.988 -7.574 -5.441 1.00 1.38 N ATOM 765 CA GLN A 50 63.628 -8.038 -4.069 1.00 1.26 C ATOM 766 C GLN A 50 62.122 -8.300 -3.976 1.00 1.19 C ATOM 767 O GLN A 50 61.366 -7.954 -4.862 1.00 1.25 O ATOM 768 CB GLN A 50 64.029 -6.889 -3.142 1.00 1.39 C ATOM 769 CG GLN A 50 65.553 -6.837 -3.019 1.00 1.69 C ATOM 770 CD GLN A 50 66.105 -5.770 -3.966 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.374 -4.919 -4.432 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.374 -5.778 -4.272 1.00 2.76 N ATOM 0 H GLN A 50 63.453 -6.777 -5.785 1.00 1.38 H new ATOM 0 HA GLN A 50 64.130 -8.969 -3.805 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.653 -5.944 -3.534 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.579 -7.028 -2.159 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.838 -6.609 -1.992 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.981 -7.810 -3.261 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.988 -6.492 -3.881 1.00 2.76 H new ATOM 0 HE22 GLN A 50 67.751 -5.070 -4.902 1.00 2.76 H new ATOM 781 N ASN A 51 61.680 -8.906 -2.908 1.00 1.22 N ATOM 782 CA ASN A 51 60.223 -9.187 -2.758 1.00 1.29 C ATOM 783 C ASN A 51 59.822 -9.128 -1.281 1.00 1.25 C ATOM 784 O ASN A 51 59.323 -10.091 -0.733 1.00 1.41 O ATOM 785 CB ASN A 51 60.031 -10.601 -3.311 1.00 1.54 C ATOM 786 CG ASN A 51 60.813 -11.596 -2.451 1.00 1.88 C ATOM 787 OD1 ASN A 51 61.461 -11.214 -1.498 1.00 2.25 O ATOM 788 ND2 ASN A 51 60.777 -12.866 -2.750 1.00 2.57 N ATOM 0 H ASN A 51 62.264 -9.219 -2.133 1.00 1.22 H new ATOM 0 HA ASN A 51 59.606 -8.458 -3.284 1.00 1.29 H new ATOM 0 HB2 ASN A 51 58.972 -10.861 -3.315 1.00 1.54 H new ATOM 0 HB3 ASN A 51 60.375 -10.649 -4.344 1.00 1.54 H new ATOM 0 HD21 ASN A 51 61.293 -13.538 -2.183 1.00 2.57 H new ATOM 0 HD22 ASN A 51 60.232 -13.186 -3.551 1.00 2.57 H new ATOM 795 N PRO A 52 60.056 -7.990 -0.687 1.00 1.15 N ATOM 796 CA PRO A 52 59.719 -7.792 0.744 1.00 1.20 C ATOM 797 C PRO A 52 58.203 -7.660 0.927 1.00 1.33 C ATOM 798 O PRO A 52 57.514 -7.102 0.098 1.00 1.45 O ATOM 799 CB PRO A 52 60.425 -6.488 1.101 1.00 1.19 C ATOM 800 CG PRO A 52 60.567 -5.754 -0.195 1.00 1.20 C ATOM 801 CD PRO A 52 60.653 -6.791 -1.286 1.00 1.14 C ATOM 0 HA PRO A 52 60.028 -8.626 1.375 1.00 1.20 H new ATOM 0 HB2 PRO A 52 59.845 -5.910 1.820 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.398 -6.678 1.555 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.716 -5.093 -0.358 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.460 -5.128 -0.187 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.110 -6.478 -2.177 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.685 -6.968 -1.588 1.00 1.14 H new ATOM 809 N THR A 53 57.683 -8.172 2.009 1.00 1.39 N ATOM 810 CA THR A 53 56.214 -8.077 2.249 1.00 1.58 C ATOM 811 C THR A 53 55.833 -6.643 2.630 1.00 1.47 C ATOM 812 O THR A 53 56.680 -5.776 2.707 1.00 1.27 O ATOM 813 CB THR A 53 55.935 -9.033 3.413 1.00 1.77 C ATOM 814 OG1 THR A 53 57.164 -9.524 3.934 1.00 1.69 O ATOM 815 CG2 THR A 53 55.084 -10.204 2.918 1.00 1.97 C ATOM 0 H THR A 53 58.211 -8.652 2.737 1.00 1.39 H new ATOM 0 HA THR A 53 55.635 -8.337 1.363 1.00 1.58 H new ATOM 0 HB THR A 53 55.399 -8.500 4.198 1.00 1.77 H new ATOM 0 HG1 THR A 53 56.984 -10.250 4.568 1.00 1.69 H new ATOM 0 HG21 THR A 53 54.885 -10.885 3.746 1.00 1.97 H new ATOM 0 HG22 THR A 53 54.140 -9.827 2.524 1.00 1.97 H new ATOM 0 HG23 THR A 53 55.619 -10.736 2.131 1.00 1.97 H new ATOM 823 N PRO A 54 54.562 -6.445 2.857 1.00 1.64 N ATOM 824 CA PRO A 54 54.055 -5.104 3.235 1.00 1.63 C ATOM 825 C PRO A 54 54.466 -4.760 4.670 1.00 1.55 C ATOM 826 O PRO A 54 54.971 -3.688 4.941 1.00 1.47 O ATOM 827 CB PRO A 54 52.539 -5.250 3.123 1.00 1.92 C ATOM 828 CG PRO A 54 52.278 -6.712 3.301 1.00 2.08 C ATOM 829 CD PRO A 54 53.489 -7.442 2.782 1.00 1.93 C ATOM 0 HA PRO A 54 54.449 -4.305 2.608 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.028 -4.662 3.886 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.179 -4.899 2.156 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.106 -6.948 4.351 1.00 2.08 H new ATOM 0 HG3 PRO A 54 51.383 -7.013 2.756 1.00 2.08 H new ATOM 0 HD2 PRO A 54 53.716 -8.319 3.387 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.338 -7.790 1.760 1.00 1.93 H new ATOM 837 N GLU A 55 54.254 -5.660 5.590 1.00 1.61 N ATOM 838 CA GLU A 55 54.632 -5.383 7.006 1.00 1.58 C ATOM 839 C GLU A 55 56.152 -5.444 7.171 1.00 1.42 C ATOM 840 O GLU A 55 56.721 -4.791 8.023 1.00 1.36 O ATOM 841 CB GLU A 55 53.958 -6.489 7.818 1.00 1.74 C ATOM 842 CG GLU A 55 52.481 -6.142 8.027 1.00 2.16 C ATOM 843 CD GLU A 55 51.716 -6.365 6.721 1.00 2.56 C ATOM 844 OE1 GLU A 55 51.264 -7.478 6.504 1.00 3.10 O ATOM 845 OE2 GLU A 55 51.593 -5.419 5.960 1.00 2.83 O ATOM 0 H GLU A 55 53.836 -6.575 5.423 1.00 1.61 H new ATOM 0 HA GLU A 55 54.319 -4.391 7.331 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.048 -7.443 7.298 1.00 1.74 H new ATOM 0 HB3 GLU A 55 54.456 -6.602 8.781 1.00 1.74 H new ATOM 0 HG2 GLU A 55 52.059 -6.761 8.819 1.00 2.16 H new ATOM 0 HG3 GLU A 55 52.382 -5.105 8.347 1.00 2.16 H new ATOM 852 N GLU A 56 56.816 -6.225 6.363 1.00 1.38 N ATOM 853 CA GLU A 56 58.301 -6.329 6.476 1.00 1.26 C ATOM 854 C GLU A 56 58.969 -5.102 5.847 1.00 1.14 C ATOM 855 O GLU A 56 59.990 -4.635 6.313 1.00 1.07 O ATOM 856 CB GLU A 56 58.671 -7.596 5.704 1.00 1.32 C ATOM 857 CG GLU A 56 58.571 -8.808 6.632 1.00 2.10 C ATOM 858 CD GLU A 56 59.601 -9.858 6.211 1.00 2.79 C ATOM 859 OE1 GLU A 56 60.742 -9.742 6.627 1.00 3.18 O ATOM 860 OE2 GLU A 56 59.230 -10.763 5.481 1.00 3.40 O ATOM 0 H GLU A 56 56.396 -6.796 5.630 1.00 1.38 H new ATOM 0 HA GLU A 56 58.633 -6.373 7.513 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.004 -7.722 4.851 1.00 1.32 H new ATOM 0 HB3 GLU A 56 59.683 -7.511 5.308 1.00 1.32 H new ATOM 0 HG2 GLU A 56 58.746 -8.505 7.664 1.00 2.10 H new ATOM 0 HG3 GLU A 56 57.567 -9.230 6.590 1.00 2.10 H new ATOM 867 N LEU A 57 58.405 -4.578 4.795 1.00 1.17 N ATOM 868 CA LEU A 57 59.013 -3.384 4.140 1.00 1.13 C ATOM 869 C LEU A 57 59.465 -2.374 5.198 1.00 1.06 C ATOM 870 O LEU A 57 60.608 -1.960 5.227 1.00 1.02 O ATOM 871 CB LEU A 57 57.899 -2.793 3.275 1.00 1.24 C ATOM 872 CG LEU A 57 58.208 -3.048 1.799 1.00 1.41 C ATOM 873 CD1 LEU A 57 56.902 -3.265 1.033 1.00 1.93 C ATOM 874 CD2 LEU A 57 58.945 -1.838 1.217 1.00 1.87 C ATOM 0 H LEU A 57 57.550 -4.924 4.360 1.00 1.17 H new ATOM 0 HA LEU A 57 59.892 -3.641 3.550 1.00 1.13 H new ATOM 0 HB2 LEU A 57 56.942 -3.242 3.540 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.811 -1.722 3.459 1.00 1.24 H new ATOM 0 HG LEU A 57 58.834 -3.936 1.707 1.00 1.41 H new ATOM 0 HD11 LEU A 57 57.123 -3.447 -0.019 1.00 1.93 H new ATOM 0 HD12 LEU A 57 56.376 -4.125 1.447 1.00 1.93 H new ATOM 0 HD13 LEU A 57 56.275 -2.378 1.124 1.00 1.93 H new ATOM 0 HD21 LEU A 57 59.166 -2.018 0.165 1.00 1.87 H new ATOM 0 HD22 LEU A 57 58.318 -0.951 1.309 1.00 1.87 H new ATOM 0 HD23 LEU A 57 59.876 -1.682 1.762 1.00 1.87 H new ATOM 886 N GLN A 58 58.577 -1.972 6.067 1.00 1.09 N ATOM 887 CA GLN A 58 58.957 -0.987 7.121 1.00 1.08 C ATOM 888 C GLN A 58 59.786 -1.669 8.213 1.00 1.04 C ATOM 889 O GLN A 58 60.432 -1.019 9.012 1.00 1.05 O ATOM 890 CB GLN A 58 57.628 -0.487 7.692 1.00 1.15 C ATOM 891 CG GLN A 58 57.895 0.380 8.924 1.00 1.39 C ATOM 892 CD GLN A 58 58.842 1.522 8.549 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.419 2.523 8.005 1.00 2.20 O ATOM 894 NE2 GLN A 58 60.114 1.414 8.819 1.00 1.88 N ATOM 0 H GLN A 58 57.606 -2.283 6.093 1.00 1.09 H new ATOM 0 HA GLN A 58 59.565 -0.174 6.724 1.00 1.08 H new ATOM 0 HB2 GLN A 58 57.090 0.089 6.939 1.00 1.15 H new ATOM 0 HB3 GLN A 58 56.994 -1.332 7.960 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.958 0.782 9.309 1.00 1.39 H new ATOM 0 HG3 GLN A 58 58.333 -0.224 9.719 1.00 1.39 H new ATOM 0 HE21 GLN A 58 60.469 0.574 9.276 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.753 2.170 8.573 1.00 1.88 H new ATOM 903 N GLU A 59 59.775 -2.973 8.253 1.00 1.07 N ATOM 904 CA GLU A 59 60.563 -3.694 9.294 1.00 1.09 C ATOM 905 C GLU A 59 62.038 -3.766 8.887 1.00 1.07 C ATOM 906 O GLU A 59 62.924 -3.592 9.698 1.00 1.08 O ATOM 907 CB GLU A 59 59.953 -5.095 9.357 1.00 1.17 C ATOM 908 CG GLU A 59 60.609 -5.886 10.491 1.00 1.28 C ATOM 909 CD GLU A 59 59.735 -5.805 11.744 1.00 1.84 C ATOM 910 OE1 GLU A 59 59.030 -4.820 11.888 1.00 2.48 O ATOM 911 OE2 GLU A 59 59.786 -6.729 12.539 1.00 2.18 O ATOM 0 H GLU A 59 59.255 -3.571 7.611 1.00 1.07 H new ATOM 0 HA GLU A 59 60.526 -3.191 10.261 1.00 1.09 H new ATOM 0 HB2 GLU A 59 58.877 -5.028 9.521 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.099 -5.610 8.408 1.00 1.17 H new ATOM 0 HG2 GLU A 59 60.741 -6.926 10.194 1.00 1.28 H new ATOM 0 HG3 GLU A 59 61.601 -5.486 10.701 1.00 1.28 H new ATOM 918 N MET A 60 62.307 -4.021 7.635 1.00 1.08 N ATOM 919 CA MET A 60 63.724 -4.103 7.180 1.00 1.09 C ATOM 920 C MET A 60 64.371 -2.716 7.220 1.00 1.10 C ATOM 921 O MET A 60 65.577 -2.583 7.288 1.00 1.47 O ATOM 922 CB MET A 60 63.651 -4.618 5.742 1.00 1.09 C ATOM 923 CG MET A 60 63.297 -6.107 5.748 1.00 1.42 C ATOM 924 SD MET A 60 62.868 -6.630 4.069 1.00 1.89 S ATOM 925 CE MET A 60 64.536 -6.539 3.372 1.00 1.71 C ATOM 0 H MET A 60 61.608 -4.176 6.909 1.00 1.08 H new ATOM 0 HA MET A 60 64.325 -4.754 7.815 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.902 -4.058 5.182 1.00 1.09 H new ATOM 0 HB3 MET A 60 64.606 -4.463 5.240 1.00 1.09 H new ATOM 0 HG2 MET A 60 64.140 -6.691 6.118 1.00 1.42 H new ATOM 0 HG3 MET A 60 62.461 -6.291 6.423 1.00 1.42 H new ATOM 0 HE1 MET A 60 64.580 -7.129 2.456 1.00 1.71 H new ATOM 0 HE2 MET A 60 64.780 -5.501 3.147 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.253 -6.933 4.092 1.00 1.71 H new ATOM 935 N ILE A 61 63.576 -1.682 7.181 1.00 0.91 N ATOM 936 CA ILE A 61 64.141 -0.303 7.219 1.00 0.95 C ATOM 937 C ILE A 61 64.317 0.153 8.669 1.00 0.94 C ATOM 938 O ILE A 61 65.365 0.632 9.056 1.00 1.06 O ATOM 939 CB ILE A 61 63.108 0.565 6.503 1.00 1.03 C ATOM 940 CG1 ILE A 61 63.025 0.151 5.032 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.523 2.034 6.596 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.663 0.550 4.464 1.00 1.56 C ATOM 0 H ILE A 61 62.559 -1.732 7.124 1.00 0.91 H new ATOM 0 HA ILE A 61 65.121 -0.242 6.746 1.00 0.95 H new ATOM 0 HB ILE A 61 62.134 0.432 6.974 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.822 0.630 4.463 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.169 -0.925 4.938 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.786 2.653 6.085 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.582 2.330 7.643 1.00 1.55 H new ATOM 0 HG23 ILE A 61 64.497 2.167 6.126 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.605 0.255 3.416 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.874 0.050 5.026 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.538 1.630 4.544 1.00 1.56 H new ATOM 954 N ASP A 62 63.300 0.009 9.473 1.00 1.09 N ATOM 955 CA ASP A 62 63.409 0.434 10.898 1.00 1.09 C ATOM 956 C ASP A 62 64.643 -0.200 11.543 1.00 1.11 C ATOM 957 O ASP A 62 65.150 0.276 12.540 1.00 1.24 O ATOM 958 CB ASP A 62 62.133 -0.077 11.565 1.00 1.22 C ATOM 959 CG ASP A 62 62.118 0.347 13.034 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.964 -0.126 13.774 1.00 1.91 O ATOM 961 OD2 ASP A 62 61.263 1.139 13.393 1.00 1.87 O ATOM 0 H ASP A 62 62.398 -0.385 9.205 1.00 1.09 H new ATOM 0 HA ASP A 62 63.515 1.514 11.000 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.258 0.321 11.052 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.080 -1.163 11.489 1.00 1.22 H new ATOM 966 N GLU A 63 65.130 -1.274 10.985 1.00 1.18 N ATOM 967 CA GLU A 63 66.331 -1.938 11.566 1.00 1.31 C ATOM 968 C GLU A 63 67.606 -1.367 10.940 1.00 1.18 C ATOM 969 O GLU A 63 68.686 -1.492 11.482 1.00 1.41 O ATOM 970 CB GLU A 63 66.175 -3.418 11.209 1.00 1.50 C ATOM 971 CG GLU A 63 64.900 -3.966 11.853 1.00 1.93 C ATOM 972 CD GLU A 63 65.236 -4.565 13.219 1.00 1.91 C ATOM 973 OE1 GLU A 63 65.328 -3.806 14.170 1.00 2.33 O ATOM 974 OE2 GLU A 63 65.397 -5.773 13.291 1.00 2.24 O ATOM 0 H GLU A 63 64.748 -1.721 10.151 1.00 1.18 H new ATOM 0 HA GLU A 63 66.409 -1.783 12.642 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.130 -3.539 10.127 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.042 -3.980 11.557 1.00 1.50 H new ATOM 0 HG2 GLU A 63 64.165 -3.169 11.964 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.453 -4.725 11.211 1.00 1.93 H new ATOM 981 N VAL A 64 67.488 -0.740 9.802 1.00 0.93 N ATOM 982 CA VAL A 64 68.693 -0.159 9.140 1.00 0.92 C ATOM 983 C VAL A 64 68.579 1.366 9.078 1.00 0.95 C ATOM 984 O VAL A 64 69.463 2.045 8.594 1.00 1.37 O ATOM 985 CB VAL A 64 68.695 -0.754 7.733 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.539 -0.161 6.927 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.020 -0.424 7.041 1.00 1.51 C ATOM 0 H VAL A 64 66.610 -0.604 9.301 1.00 0.93 H new ATOM 0 HA VAL A 64 69.612 -0.386 9.681 1.00 0.92 H new ATOM 0 HB VAL A 64 68.577 -1.836 7.796 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.540 -0.585 5.923 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.595 -0.395 7.419 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.657 0.921 6.864 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.022 -0.848 6.037 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.138 0.658 6.978 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.845 -0.846 7.615 1.00 1.51 H new ATOM 997 N ASP A 65 67.497 1.910 9.566 1.00 0.96 N ATOM 998 CA ASP A 65 67.330 3.392 9.533 1.00 1.02 C ATOM 999 C ASP A 65 67.811 4.009 10.848 1.00 1.06 C ATOM 1000 O ASP A 65 67.034 4.279 11.742 1.00 1.22 O ATOM 1001 CB ASP A 65 65.828 3.618 9.355 1.00 1.24 C ATOM 1002 CG ASP A 65 65.496 5.085 9.633 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.973 5.931 8.894 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.771 5.339 10.581 1.00 1.96 O ATOM 0 H ASP A 65 66.723 1.394 9.985 1.00 0.96 H new ATOM 0 HA ASP A 65 67.910 3.854 8.734 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.527 3.352 8.342 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.270 2.973 10.033 1.00 1.24 H new ATOM 1009 N GLU A 66 69.090 4.234 10.974 1.00 1.15 N ATOM 1010 CA GLU A 66 69.624 4.833 12.232 1.00 1.37 C ATOM 1011 C GLU A 66 69.090 6.257 12.410 1.00 1.34 C ATOM 1012 O GLU A 66 69.130 6.815 13.489 1.00 1.62 O ATOM 1013 CB GLU A 66 71.141 4.848 12.048 1.00 1.74 C ATOM 1014 CG GLU A 66 71.496 5.659 10.800 1.00 1.95 C ATOM 1015 CD GLU A 66 71.821 7.099 11.201 1.00 2.73 C ATOM 1016 OE1 GLU A 66 72.290 7.292 12.312 1.00 3.39 O ATOM 1017 OE2 GLU A 66 71.595 7.984 10.393 1.00 3.12 O ATOM 0 H GLU A 66 69.789 4.029 10.260 1.00 1.15 H new ATOM 0 HA GLU A 66 69.325 4.271 13.117 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.620 5.282 12.925 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.516 3.829 11.952 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.350 5.210 10.293 1.00 1.95 H new ATOM 0 HG3 GLU A 66 70.664 5.646 10.096 1.00 1.95 H new ATOM 1024 N ASP A 67 68.589 6.850 11.360 1.00 1.42 N ATOM 1025 CA ASP A 67 68.054 8.237 11.471 1.00 1.67 C ATOM 1026 C ASP A 67 66.855 8.266 12.422 1.00 1.70 C ATOM 1027 O ASP A 67 66.632 9.231 13.127 1.00 2.12 O ATOM 1028 CB ASP A 67 67.623 8.609 10.052 1.00 2.50 C ATOM 1029 CG ASP A 67 67.636 10.131 9.895 1.00 3.17 C ATOM 1030 OD1 ASP A 67 68.124 10.795 10.794 1.00 3.83 O ATOM 1031 OD2 ASP A 67 67.156 10.606 8.878 1.00 3.45 O ATOM 0 H ASP A 67 68.527 6.434 10.431 1.00 1.42 H new ATOM 0 HA ASP A 67 68.791 8.934 11.869 1.00 1.67 H new ATOM 0 HB2 ASP A 67 68.295 8.152 9.325 1.00 2.50 H new ATOM 0 HB3 ASP A 67 66.625 8.221 9.851 1.00 2.50 H new ATOM 1036 N GLY A 68 66.082 7.215 12.448 1.00 1.77 N ATOM 1037 CA GLY A 68 64.899 7.181 13.355 1.00 2.43 C ATOM 1038 C GLY A 68 63.766 8.015 12.756 1.00 2.01 C ATOM 1039 O GLY A 68 62.846 8.413 13.443 1.00 2.65 O ATOM 0 H GLY A 68 66.218 6.378 11.881 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.569 6.152 13.500 1.00 2.43 H new ATOM 0 HA3 GLY A 68 65.170 7.570 14.337 1.00 2.43 H new ATOM 1043 N SER A 69 63.823 8.280 11.481 1.00 1.59 N ATOM 1044 CA SER A 69 62.746 9.089 10.840 1.00 1.99 C ATOM 1045 C SER A 69 61.737 8.170 10.144 1.00 1.42 C ATOM 1046 O SER A 69 60.602 8.537 9.917 1.00 1.97 O ATOM 1047 CB SER A 69 63.465 9.968 9.818 1.00 2.89 C ATOM 1048 OG SER A 69 64.674 9.333 9.423 1.00 3.53 O ATOM 0 H SER A 69 64.567 7.973 10.855 1.00 1.59 H new ATOM 0 HA SER A 69 62.188 9.681 11.565 1.00 1.99 H new ATOM 0 HB2 SER A 69 62.827 10.133 8.950 1.00 2.89 H new ATOM 0 HB3 SER A 69 63.678 10.947 10.248 1.00 2.89 H new ATOM 0 HG SER A 69 65.057 9.807 8.656 1.00 3.53 H new ATOM 1054 N GLY A 70 62.144 6.978 9.802 1.00 1.23 N ATOM 1055 CA GLY A 70 61.209 6.038 9.123 1.00 1.51 C ATOM 1056 C GLY A 70 61.481 6.046 7.617 1.00 1.28 C ATOM 1057 O GLY A 70 61.196 5.093 6.920 1.00 1.42 O ATOM 0 H GLY A 70 63.083 6.615 9.964 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.336 5.031 9.521 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.177 6.330 9.318 1.00 1.51 H new ATOM 1061 N THR A 71 62.032 7.115 7.112 1.00 1.12 N ATOM 1062 CA THR A 71 62.325 7.185 5.651 1.00 0.98 C ATOM 1063 C THR A 71 63.724 6.635 5.366 1.00 0.88 C ATOM 1064 O THR A 71 64.579 6.611 6.230 1.00 0.92 O ATOM 1065 CB THR A 71 62.250 8.673 5.305 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.045 9.411 6.222 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.798 9.147 5.388 1.00 1.34 C ATOM 0 H THR A 71 62.292 7.943 7.647 1.00 1.12 H new ATOM 0 HA THR A 71 61.627 6.594 5.059 1.00 0.98 H new ATOM 0 HB THR A 71 62.622 8.830 4.293 1.00 1.11 H new ATOM 0 HG1 THR A 71 62.999 10.365 6.001 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.747 10.207 5.141 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.189 8.581 4.683 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.422 8.991 6.399 1.00 1.34 H new ATOM 1075 N VAL A 72 63.966 6.191 4.163 1.00 0.83 N ATOM 1076 CA VAL A 72 65.312 5.641 3.828 1.00 0.76 C ATOM 1077 C VAL A 72 66.090 6.639 2.967 1.00 0.68 C ATOM 1078 O VAL A 72 65.685 6.974 1.871 1.00 0.72 O ATOM 1079 CB VAL A 72 65.042 4.355 3.042 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.287 3.469 3.077 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.867 3.599 3.670 1.00 1.02 C ATOM 0 H VAL A 72 63.291 6.185 3.398 1.00 0.83 H new ATOM 0 HA VAL A 72 65.909 5.452 4.720 1.00 0.76 H new ATOM 0 HB VAL A 72 64.798 4.609 2.011 1.00 0.79 H new ATOM 0 HG11 VAL A 72 66.097 2.553 2.518 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.125 4.001 2.627 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.528 3.220 4.111 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.680 2.685 3.107 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.107 3.346 4.703 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.977 4.228 3.648 1.00 1.02 H new ATOM 1091 N ASP A 73 67.203 7.116 3.452 1.00 0.72 N ATOM 1092 CA ASP A 73 68.005 8.091 2.658 1.00 0.76 C ATOM 1093 C ASP A 73 69.079 7.356 1.853 1.00 0.83 C ATOM 1094 O ASP A 73 69.258 6.161 1.986 1.00 1.49 O ATOM 1095 CB ASP A 73 68.646 9.014 3.695 1.00 0.98 C ATOM 1096 CG ASP A 73 67.551 9.730 4.487 1.00 1.30 C ATOM 1097 OD1 ASP A 73 66.976 10.664 3.954 1.00 1.89 O ATOM 1098 OD2 ASP A 73 67.307 9.332 5.614 1.00 1.99 O ATOM 0 H ASP A 73 67.592 6.873 4.363 1.00 0.72 H new ATOM 0 HA ASP A 73 67.396 8.645 1.943 1.00 0.76 H new ATOM 0 HB2 ASP A 73 69.279 8.437 4.369 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.288 9.743 3.201 1.00 0.98 H new ATOM 1103 N PHE A 74 69.795 8.059 1.018 1.00 0.67 N ATOM 1104 CA PHE A 74 70.855 7.396 0.206 1.00 0.64 C ATOM 1105 C PHE A 74 71.843 6.664 1.120 1.00 0.73 C ATOM 1106 O PHE A 74 72.384 5.635 0.767 1.00 0.87 O ATOM 1107 CB PHE A 74 71.555 8.533 -0.538 1.00 0.79 C ATOM 1108 CG PHE A 74 72.280 7.976 -1.740 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.621 7.100 -2.611 1.00 1.68 C ATOM 1110 CD2 PHE A 74 73.610 8.335 -1.982 1.00 1.33 C ATOM 1111 CE1 PHE A 74 72.294 6.583 -3.724 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.283 7.819 -3.096 1.00 1.45 C ATOM 1113 CZ PHE A 74 73.626 6.942 -3.967 1.00 1.20 C ATOM 0 H PHE A 74 69.692 9.062 0.863 1.00 0.67 H new ATOM 0 HA PHE A 74 70.445 6.653 -0.478 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.826 9.279 -0.853 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.260 9.036 0.124 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.594 6.823 -2.424 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.118 9.010 -1.309 1.00 1.33 H new ATOM 0 HE1 PHE A 74 71.786 5.907 -4.396 1.00 1.78 H new ATOM 0 HE2 PHE A 74 75.309 8.098 -3.283 1.00 1.45 H new ATOM 0 HZ PHE A 74 74.146 6.543 -4.825 1.00 1.20 H new ATOM 1123 N ASP A 75 72.083 7.187 2.291 1.00 0.94 N ATOM 1124 CA ASP A 75 73.037 6.521 3.225 1.00 1.11 C ATOM 1125 C ASP A 75 72.401 5.262 3.823 1.00 0.90 C ATOM 1126 O ASP A 75 73.061 4.267 4.045 1.00 0.94 O ATOM 1127 CB ASP A 75 73.311 7.556 4.318 1.00 1.45 C ATOM 1128 CG ASP A 75 74.415 7.040 5.244 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.091 6.323 6.176 1.00 2.78 O ATOM 1130 OD2 ASP A 75 75.564 7.373 5.006 1.00 2.66 O ATOM 0 H ASP A 75 71.660 8.046 2.642 1.00 0.94 H new ATOM 0 HA ASP A 75 73.953 6.206 2.724 1.00 1.11 H new ATOM 0 HB2 ASP A 75 73.611 8.503 3.870 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.402 7.747 4.889 1.00 1.45 H new ATOM 1135 N GLU A 76 71.122 5.298 4.084 1.00 0.81 N ATOM 1136 CA GLU A 76 70.447 4.103 4.667 1.00 0.76 C ATOM 1137 C GLU A 76 69.947 3.179 3.554 1.00 0.62 C ATOM 1138 O GLU A 76 69.941 1.972 3.691 1.00 0.61 O ATOM 1139 CB GLU A 76 69.269 4.664 5.463 1.00 0.93 C ATOM 1140 CG GLU A 76 69.769 5.738 6.431 1.00 1.09 C ATOM 1141 CD GLU A 76 68.606 6.653 6.822 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.538 6.133 7.100 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.804 7.856 6.837 1.00 1.93 O ATOM 0 H GLU A 76 70.516 6.102 3.919 1.00 0.81 H new ATOM 0 HA GLU A 76 71.120 3.514 5.290 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.528 5.088 4.785 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.776 3.864 6.015 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.194 5.272 7.320 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.564 6.321 5.966 1.00 1.09 H new ATOM 1150 N PHE A 77 69.525 3.738 2.454 1.00 0.59 N ATOM 1151 CA PHE A 77 69.022 2.893 1.333 1.00 0.57 C ATOM 1152 C PHE A 77 70.070 1.848 0.936 1.00 0.59 C ATOM 1153 O PHE A 77 69.742 0.757 0.515 1.00 0.71 O ATOM 1154 CB PHE A 77 68.779 3.868 0.180 1.00 0.62 C ATOM 1155 CG PHE A 77 68.087 3.143 -0.948 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.820 2.583 -0.745 1.00 1.42 C ATOM 1157 CD2 PHE A 77 68.712 3.027 -2.195 1.00 1.51 C ATOM 1158 CE1 PHE A 77 66.178 1.908 -1.790 1.00 1.60 C ATOM 1159 CE2 PHE A 77 68.070 2.353 -3.240 1.00 1.76 C ATOM 1160 CZ PHE A 77 66.803 1.793 -3.038 1.00 1.37 C ATOM 0 H PHE A 77 69.506 4.743 2.282 1.00 0.59 H new ATOM 0 HA PHE A 77 68.119 2.346 1.606 1.00 0.57 H new ATOM 0 HB2 PHE A 77 68.168 4.705 0.519 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.725 4.284 -0.166 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.338 2.672 0.217 1.00 1.42 H new ATOM 0 HD2 PHE A 77 69.690 3.458 -2.351 1.00 1.51 H new ATOM 0 HE1 PHE A 77 65.201 1.476 -1.634 1.00 1.60 H new ATOM 0 HE2 PHE A 77 68.552 2.265 -4.202 1.00 1.76 H new ATOM 0 HZ PHE A 77 66.308 1.272 -3.844 1.00 1.37 H new ATOM 1170 N LEU A 78 71.327 2.176 1.059 1.00 0.57 N ATOM 1171 CA LEU A 78 72.393 1.202 0.681 1.00 0.62 C ATOM 1172 C LEU A 78 72.498 0.085 1.723 1.00 0.61 C ATOM 1173 O LEU A 78 72.443 -1.085 1.398 1.00 0.68 O ATOM 1174 CB LEU A 78 73.680 2.024 0.644 1.00 0.66 C ATOM 1175 CG LEU A 78 73.896 2.568 -0.769 1.00 0.73 C ATOM 1176 CD1 LEU A 78 75.166 3.419 -0.802 1.00 1.10 C ATOM 1177 CD2 LEU A 78 74.042 1.399 -1.746 1.00 1.34 C ATOM 0 H LEU A 78 71.663 3.075 1.404 1.00 0.57 H new ATOM 0 HA LEU A 78 72.186 0.718 -0.274 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.620 2.846 1.357 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.528 1.406 0.941 1.00 0.66 H new ATOM 0 HG LEU A 78 73.042 3.181 -1.056 1.00 0.73 H new ATOM 0 HD11 LEU A 78 75.319 3.806 -1.810 1.00 1.10 H new ATOM 0 HD12 LEU A 78 75.065 4.251 -0.105 1.00 1.10 H new ATOM 0 HD13 LEU A 78 76.021 2.807 -0.515 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.196 1.784 -2.754 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.897 0.788 -1.457 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.137 0.791 -1.724 1.00 1.34 H new ATOM 1189 N VAL A 79 72.651 0.432 2.972 1.00 0.64 N ATOM 1190 CA VAL A 79 72.760 -0.617 4.027 1.00 0.68 C ATOM 1191 C VAL A 79 71.650 -1.657 3.851 1.00 0.78 C ATOM 1192 O VAL A 79 71.872 -2.844 3.982 1.00 0.92 O ATOM 1193 CB VAL A 79 72.592 0.130 5.349 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.899 -0.814 6.512 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.558 1.317 5.389 1.00 0.91 C ATOM 0 H VAL A 79 72.705 1.394 3.307 1.00 0.64 H new ATOM 0 HA VAL A 79 73.708 -1.153 3.982 1.00 0.68 H new ATOM 0 HB VAL A 79 71.567 0.490 5.435 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.779 -0.281 7.455 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.213 -1.661 6.484 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.924 -1.175 6.427 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.439 1.851 6.332 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.583 0.955 5.303 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.341 1.991 4.560 1.00 0.91 H new ATOM 1205 N MET A 80 70.456 -1.221 3.553 1.00 0.82 N ATOM 1206 CA MET A 80 69.335 -2.187 3.367 1.00 0.93 C ATOM 1207 C MET A 80 69.685 -3.187 2.263 1.00 0.92 C ATOM 1208 O MET A 80 69.418 -4.367 2.374 1.00 0.99 O ATOM 1209 CB MET A 80 68.135 -1.332 2.958 1.00 1.04 C ATOM 1210 CG MET A 80 67.078 -1.371 4.064 1.00 1.05 C ATOM 1211 SD MET A 80 65.616 -2.256 3.470 1.00 1.64 S ATOM 1212 CE MET A 80 65.003 -0.961 2.367 1.00 1.27 C ATOM 0 H MET A 80 70.208 -0.239 3.430 1.00 0.82 H new ATOM 0 HA MET A 80 69.131 -2.764 4.269 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.452 -0.304 2.779 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.713 -1.703 2.024 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.480 -1.864 4.949 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.808 -0.357 4.359 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.914 -0.929 2.414 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.408 0.002 2.676 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.316 -1.175 1.345 1.00 1.27 H new ATOM 1222 N MET A 81 70.287 -2.726 1.201 1.00 0.86 N ATOM 1223 CA MET A 81 70.660 -3.653 0.097 1.00 0.88 C ATOM 1224 C MET A 81 71.724 -4.637 0.587 1.00 0.90 C ATOM 1225 O MET A 81 71.539 -5.836 0.553 1.00 1.04 O ATOM 1226 CB MET A 81 71.225 -2.754 -1.003 1.00 0.86 C ATOM 1227 CG MET A 81 70.077 -2.196 -1.847 1.00 0.97 C ATOM 1228 SD MET A 81 69.503 -3.469 -2.998 1.00 1.31 S ATOM 1229 CE MET A 81 67.794 -2.890 -3.138 1.00 0.93 C ATOM 0 H MET A 81 70.536 -1.748 1.051 1.00 0.86 H new ATOM 0 HA MET A 81 69.814 -4.242 -0.258 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.796 -1.937 -0.562 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.912 -3.320 -1.633 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.258 -1.878 -1.202 1.00 0.97 H new ATOM 0 HG3 MET A 81 70.410 -1.316 -2.397 1.00 0.97 H new ATOM 0 HE1 MET A 81 67.410 -3.126 -4.131 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.180 -3.383 -2.385 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.761 -1.812 -2.983 1.00 0.93 H new ATOM 1239 N VAL A 82 72.836 -4.133 1.049 1.00 0.81 N ATOM 1240 CA VAL A 82 73.914 -5.031 1.551 1.00 0.87 C ATOM 1241 C VAL A 82 73.372 -5.929 2.666 1.00 0.93 C ATOM 1242 O VAL A 82 73.892 -6.997 2.923 1.00 1.06 O ATOM 1243 CB VAL A 82 74.992 -4.088 2.088 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.384 -3.152 3.132 1.00 1.12 C ATOM 1245 CG2 VAL A 82 76.109 -4.903 2.739 1.00 1.38 C ATOM 0 H VAL A 82 73.044 -3.136 1.100 1.00 0.81 H new ATOM 0 HA VAL A 82 74.303 -5.691 0.776 1.00 0.87 H new ATOM 0 HB VAL A 82 75.397 -3.503 1.262 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.155 -2.482 3.512 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.587 -2.566 2.675 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.976 -3.740 3.954 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.876 -4.229 3.121 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.699 -5.490 3.561 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.549 -5.572 2.000 1.00 1.38 H new ATOM 1255 N ARG A 83 72.329 -5.506 3.328 1.00 0.92 N ATOM 1256 CA ARG A 83 71.751 -6.340 4.422 1.00 1.06 C ATOM 1257 C ARG A 83 71.208 -7.652 3.849 1.00 1.17 C ATOM 1258 O ARG A 83 71.495 -8.723 4.344 1.00 1.35 O ATOM 1259 CB ARG A 83 70.614 -5.499 5.003 1.00 1.12 C ATOM 1260 CG ARG A 83 71.125 -4.706 6.209 1.00 1.21 C ATOM 1261 CD ARG A 83 69.987 -4.517 7.215 1.00 1.42 C ATOM 1262 NE ARG A 83 69.598 -5.896 7.623 1.00 1.54 N ATOM 1263 CZ ARG A 83 68.685 -6.073 8.538 1.00 1.90 C ATOM 1264 NH1 ARG A 83 67.432 -5.828 8.268 1.00 2.73 N ATOM 1265 NH2 ARG A 83 69.026 -6.496 9.724 1.00 1.93 N ATOM 0 H ARG A 83 71.852 -4.620 3.159 1.00 0.92 H new ATOM 0 HA ARG A 83 72.490 -6.602 5.179 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.228 -4.818 4.245 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.788 -6.144 5.303 1.00 1.12 H new ATOM 0 HG2 ARG A 83 71.956 -5.233 6.678 1.00 1.21 H new ATOM 0 HG3 ARG A 83 71.504 -3.736 5.886 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.313 -3.929 8.073 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.147 -3.987 6.766 1.00 1.42 H new ATOM 0 HE ARG A 83 70.046 -6.702 7.187 1.00 1.54 H new ATOM 0 HH11 ARG A 83 67.165 -5.498 7.341 1.00 2.73 H new ATOM 0 HH12 ARG A 83 66.719 -5.967 8.984 1.00 2.73 H new ATOM 0 HH21 ARG A 83 70.005 -6.688 9.935 1.00 1.93 H new ATOM 0 HH22 ARG A 83 68.313 -6.635 10.440 1.00 1.93 H new ATOM 1279 N CYS A 84 70.429 -7.573 2.804 1.00 1.21 N ATOM 1280 CA CYS A 84 69.869 -8.814 2.196 1.00 1.46 C ATOM 1281 C CYS A 84 70.749 -9.273 1.031 1.00 1.52 C ATOM 1282 O CYS A 84 70.279 -9.493 -0.067 1.00 1.97 O ATOM 1283 CB CYS A 84 68.480 -8.417 1.696 1.00 1.72 C ATOM 1284 SG CYS A 84 67.239 -8.871 2.932 1.00 2.58 S ATOM 0 H CYS A 84 70.156 -6.704 2.345 1.00 1.21 H new ATOM 0 HA CYS A 84 69.825 -9.640 2.906 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.443 -7.344 1.506 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.266 -8.916 0.751 1.00 1.72 H new ATOM 0 HG CYS A 84 66.066 -8.913 2.374 1.00 2.58 H new ATOM 1290 N MET A 85 72.027 -9.418 1.262 1.00 1.31 N ATOM 1291 CA MET A 85 72.937 -9.861 0.166 1.00 1.51 C ATOM 1292 C MET A 85 73.685 -11.131 0.579 1.00 1.66 C ATOM 1293 O MET A 85 73.810 -12.067 -0.185 1.00 2.46 O ATOM 1294 CB MET A 85 73.914 -8.702 -0.028 1.00 1.47 C ATOM 1295 CG MET A 85 73.374 -7.752 -1.099 1.00 1.57 C ATOM 1296 SD MET A 85 74.686 -6.615 -1.614 1.00 1.89 S ATOM 1297 CE MET A 85 73.614 -5.258 -2.151 1.00 1.57 C ATOM 0 H MET A 85 72.479 -9.249 2.161 1.00 1.31 H new ATOM 0 HA MET A 85 72.396 -10.097 -0.750 1.00 1.51 H new ATOM 0 HB2 MET A 85 74.051 -8.167 0.912 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.892 -9.082 -0.324 1.00 1.47 H new ATOM 0 HG2 MET A 85 73.013 -8.320 -1.956 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.525 -7.191 -0.708 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.762 -5.076 -3.215 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.572 -5.524 -1.970 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.861 -4.356 -1.591 1.00 1.57 H new