USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=14 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 -170:sc= -0.0197 (180deg=0) USER MOD Set 1.2: A 84 CYS SG : rot 180:sc=-0.00186 USER MOD Set 2.1: A 35 CYS SG : rot -89:sc= -0.558 USER MOD Set 2.2: A 69 SER OG : rot -71:sc= 0.514 USER MOD Set 2.3: A 71 THR OG1 : rot 180:sc= 0.0687 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= -1.51 X(o=-1.5,f=-1.3) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.17 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= -0.232 (180deg=-0.232) USER MOD Single : A 18 ASN : amide:sc= -0.256 K(o=-0.26,f=-2.2!) USER MOD Single : A 21 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.325) USER MOD Single : A 37 SER OG : rot 180:sc= 0.00751 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.136 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 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -134:sc=-0.00148 (180deg=-0.165) USER MOD Single : A 50 GLN : amide:sc= -0.466 K(o=-0.47,f=-3.9!) USER MOD Single : A 51 ASN : amide:sc= -1.23 K(o=-1.2,f=-7.5!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.91! USER MOD Single : A 58 GLN : amide:sc= -2.35 K(o=-2.4,f=-0.98) USER MOD Single : A 80 MET CE :methyl -139:sc= -4.2! (180deg=-5.72!) USER MOD Single : A 81 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 85 MET CE :methyl -170:sc=-0.00105 (180deg=-0.0497) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.299 -3.596 8.747 1.00 1.29 N ATOM 64 CA TYR A 5 77.453 -3.231 7.575 1.00 1.15 C ATOM 65 C TYR A 5 77.851 -1.850 7.044 1.00 1.04 C ATOM 66 O TYR A 5 78.016 -1.658 5.856 1.00 1.02 O ATOM 67 CB TYR A 5 76.021 -3.211 8.110 1.00 1.16 C ATOM 68 CG TYR A 5 75.528 -4.629 8.274 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.209 -5.394 7.146 1.00 1.89 C ATOM 70 CD2 TYR A 5 75.389 -5.178 9.555 1.00 1.97 C ATOM 71 CE1 TYR A 5 74.750 -6.709 7.299 1.00 2.12 C ATOM 72 CE2 TYR A 5 74.931 -6.492 9.707 1.00 2.21 C ATOM 73 CZ TYR A 5 74.612 -7.258 8.579 1.00 1.97 C ATOM 74 OH TYR A 5 74.159 -8.552 8.730 1.00 2.28 O ATOM 0 HA TYR A 5 77.568 -3.932 6.748 1.00 1.15 H new ATOM 0 HB2 TYR A 5 75.985 -2.689 9.066 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.372 -2.666 7.425 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.317 -4.971 6.158 1.00 1.89 H new ATOM 0 HD2 TYR A 5 75.635 -4.588 10.425 1.00 1.97 H new ATOM 0 HE1 TYR A 5 74.503 -7.299 6.429 1.00 2.12 H new ATOM 0 HE2 TYR A 5 74.824 -6.915 10.695 1.00 2.21 H new ATOM 0 HH TYR A 5 74.123 -8.777 9.683 1.00 2.28 H new ATOM 84 N LYS A 6 78.006 -0.890 7.914 1.00 1.08 N ATOM 85 CA LYS A 6 78.393 0.475 7.454 1.00 1.15 C ATOM 86 C LYS A 6 79.681 0.409 6.627 1.00 1.34 C ATOM 87 O LYS A 6 79.975 1.292 5.846 1.00 1.48 O ATOM 88 CB LYS A 6 78.617 1.278 8.735 1.00 1.28 C ATOM 89 CG LYS A 6 77.738 2.530 8.712 1.00 1.93 C ATOM 90 CD LYS A 6 78.180 3.485 9.824 1.00 2.17 C ATOM 91 CE LYS A 6 78.739 4.767 9.203 1.00 3.13 C ATOM 92 NZ LYS A 6 80.151 4.442 8.856 1.00 3.45 N ATOM 0 H LYS A 6 77.882 -0.991 8.921 1.00 1.08 H new ATOM 0 HA LYS A 6 77.631 0.928 6.819 1.00 1.15 H new ATOM 0 HB2 LYS A 6 78.377 0.668 9.606 1.00 1.28 H new ATOM 0 HB3 LYS A 6 79.667 1.559 8.822 1.00 1.28 H new ATOM 0 HG2 LYS A 6 77.814 3.023 7.743 1.00 1.93 H new ATOM 0 HG3 LYS A 6 76.692 2.255 8.848 1.00 1.93 H new ATOM 0 HD2 LYS A 6 77.336 3.720 10.473 1.00 2.17 H new ATOM 0 HD3 LYS A 6 78.938 3.009 10.447 1.00 2.17 H new ATOM 0 HE2 LYS A 6 78.172 5.057 8.319 1.00 3.13 H new ATOM 0 HE3 LYS A 6 78.686 5.601 9.903 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 80.603 5.273 8.424 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 80.668 4.176 9.718 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 80.169 3.649 8.183 1.00 3.45 H new ATOM 106 N ALA A 7 80.451 -0.631 6.793 1.00 1.45 N ATOM 107 CA ALA A 7 81.717 -0.753 6.015 1.00 1.74 C ATOM 108 C ALA A 7 81.463 -1.507 4.707 1.00 1.74 C ATOM 109 O ALA A 7 82.240 -1.436 3.776 1.00 1.92 O ATOM 110 CB ALA A 7 82.664 -1.548 6.916 1.00 1.95 C ATOM 0 H ALA A 7 80.259 -1.401 7.433 1.00 1.45 H new ATOM 0 HA ALA A 7 82.131 0.219 5.747 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.621 -1.680 6.411 1.00 1.95 H new ATOM 0 HB2 ALA A 7 82.818 -1.007 7.850 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.229 -2.524 7.130 1.00 1.95 H new ATOM 116 N ALA A 8 80.380 -2.231 4.631 1.00 1.60 N ATOM 117 CA ALA A 8 80.076 -2.990 3.383 1.00 1.68 C ATOM 118 C ALA A 8 79.510 -2.051 2.315 1.00 1.49 C ATOM 119 O ALA A 8 79.850 -2.140 1.152 1.00 1.62 O ATOM 120 CB ALA A 8 79.030 -4.026 3.795 1.00 1.71 C ATOM 0 H ALA A 8 79.693 -2.330 5.378 1.00 1.60 H new ATOM 0 HA ALA A 8 80.965 -3.455 2.956 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.753 -4.627 2.929 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.444 -4.673 4.568 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.147 -3.517 4.182 1.00 1.71 H new ATOM 126 N VAL A 9 78.648 -1.149 2.700 1.00 1.25 N ATOM 127 CA VAL A 9 78.060 -0.206 1.705 1.00 1.20 C ATOM 128 C VAL A 9 79.170 0.464 0.891 1.00 1.40 C ATOM 129 O VAL A 9 79.076 0.597 -0.313 1.00 1.41 O ATOM 130 CB VAL A 9 77.306 0.829 2.539 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.851 1.977 1.636 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.083 0.171 3.181 1.00 1.52 C ATOM 0 H VAL A 9 78.326 -1.024 3.660 1.00 1.25 H new ATOM 0 HA VAL A 9 77.406 -0.710 0.993 1.00 1.20 H new ATOM 0 HB VAL A 9 77.962 1.217 3.318 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.313 2.716 2.230 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.721 2.445 1.176 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.194 1.589 0.858 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.544 0.908 3.776 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.427 -0.216 2.401 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.406 -0.648 3.823 1.00 1.52 H new ATOM 142 N GLU A 10 80.223 0.887 1.537 1.00 1.64 N ATOM 143 CA GLU A 10 81.336 1.547 0.800 1.00 1.94 C ATOM 144 C GLU A 10 82.165 0.499 0.051 1.00 1.97 C ATOM 145 O GLU A 10 82.874 0.808 -0.886 1.00 2.19 O ATOM 146 CB GLU A 10 82.172 2.231 1.885 1.00 2.23 C ATOM 147 CG GLU A 10 83.574 2.527 1.349 1.00 2.75 C ATOM 148 CD GLU A 10 83.480 3.528 0.196 1.00 3.11 C ATOM 149 OE1 GLU A 10 83.175 4.680 0.460 1.00 3.35 O ATOM 150 OE2 GLU A 10 83.716 3.127 -0.932 1.00 3.61 O ATOM 0 H GLU A 10 80.360 0.803 2.544 1.00 1.64 H new ATOM 0 HA GLU A 10 80.981 2.258 0.054 1.00 1.94 H new ATOM 0 HB2 GLU A 10 81.690 3.157 2.199 1.00 2.23 H new ATOM 0 HB3 GLU A 10 82.237 1.591 2.765 1.00 2.23 H new ATOM 0 HG2 GLU A 10 84.201 2.930 2.144 1.00 2.75 H new ATOM 0 HG3 GLU A 10 84.046 1.606 1.007 1.00 2.75 H new ATOM 157 N GLN A 11 82.085 -0.737 0.460 1.00 1.87 N ATOM 158 CA GLN A 11 82.870 -1.802 -0.228 1.00 2.00 C ATOM 159 C GLN A 11 82.277 -2.087 -1.610 1.00 1.46 C ATOM 160 O GLN A 11 82.954 -2.563 -2.500 1.00 1.69 O ATOM 161 CB GLN A 11 82.748 -3.030 0.674 1.00 2.54 C ATOM 162 CG GLN A 11 84.104 -3.324 1.319 1.00 3.27 C ATOM 163 CD GLN A 11 83.919 -3.543 2.822 1.00 3.83 C ATOM 164 OE1 GLN A 11 83.231 -4.455 3.235 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.509 -2.738 3.662 1.00 3.95 N ATOM 0 H GLN A 11 81.511 -1.056 1.240 1.00 1.87 H new ATOM 0 HA GLN A 11 83.910 -1.514 -0.383 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.997 -2.856 1.444 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.415 -3.890 0.093 1.00 2.54 H new ATOM 0 HG2 GLN A 11 84.551 -4.208 0.864 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.789 -2.495 1.143 1.00 3.27 H new ATOM 0 HE21 GLN A 11 85.087 -1.972 3.315 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.393 -2.874 4.666 1.00 3.95 H new ATOM 174 N LEU A 12 81.018 -1.799 -1.798 1.00 1.14 N ATOM 175 CA LEU A 12 80.388 -2.054 -3.126 1.00 1.23 C ATOM 176 C LEU A 12 81.242 -1.443 -4.239 1.00 1.75 C ATOM 177 O LEU A 12 82.273 -0.852 -3.990 1.00 2.52 O ATOM 178 CB LEU A 12 79.023 -1.366 -3.056 1.00 1.10 C ATOM 179 CG LEU A 12 78.128 -2.103 -2.059 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.754 -1.433 -2.011 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.966 -3.560 -2.499 1.00 1.62 C ATOM 0 H LEU A 12 80.399 -1.399 -1.092 1.00 1.14 H new ATOM 0 HA LEU A 12 80.296 -3.118 -3.344 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.144 -0.326 -2.752 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.557 -1.358 -4.042 1.00 1.10 H new ATOM 0 HG LEU A 12 78.584 -2.068 -1.070 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.117 -1.959 -1.300 1.00 1.74 H new ATOM 0 HD12 LEU A 12 76.866 -0.395 -1.698 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.298 -1.467 -3.000 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.328 -4.086 -1.789 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.511 -3.593 -3.489 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.944 -4.041 -2.533 1.00 1.62 H new ATOM 193 N THR A 13 80.822 -1.582 -5.467 1.00 1.74 N ATOM 194 CA THR A 13 81.613 -1.009 -6.594 1.00 2.37 C ATOM 195 C THR A 13 81.102 0.392 -6.942 1.00 2.28 C ATOM 196 O THR A 13 79.926 0.680 -6.830 1.00 1.84 O ATOM 197 CB THR A 13 81.391 -1.968 -7.764 1.00 2.87 C ATOM 198 OG1 THR A 13 80.237 -2.757 -7.516 1.00 2.80 O ATOM 199 CG2 THR A 13 82.610 -2.878 -7.919 1.00 3.47 C ATOM 0 H THR A 13 79.967 -2.067 -5.739 1.00 1.74 H new ATOM 0 HA THR A 13 82.670 -0.908 -6.346 1.00 2.37 H new ATOM 0 HB THR A 13 81.249 -1.396 -8.681 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.093 -3.371 -8.266 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.450 -3.561 -8.753 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.495 -2.271 -8.111 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.755 -3.451 -7.003 1.00 3.47 H new ATOM 207 N GLU A 14 81.975 1.265 -7.363 1.00 2.79 N ATOM 208 CA GLU A 14 81.541 2.647 -7.719 1.00 2.85 C ATOM 209 C GLU A 14 80.481 2.600 -8.822 1.00 2.54 C ATOM 210 O GLU A 14 79.371 3.062 -8.647 1.00 2.21 O ATOM 211 CB GLU A 14 82.807 3.340 -8.222 1.00 3.57 C ATOM 212 CG GLU A 14 83.188 4.470 -7.263 1.00 3.91 C ATOM 213 CD GLU A 14 84.129 3.929 -6.186 1.00 4.24 C ATOM 214 OE1 GLU A 14 84.538 2.785 -6.304 1.00 4.66 O ATOM 215 OE2 GLU A 14 84.427 4.667 -5.261 1.00 4.48 O ATOM 0 H GLU A 14 82.972 1.081 -7.476 1.00 2.79 H new ATOM 0 HA GLU A 14 81.096 3.172 -6.874 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.623 2.621 -8.295 1.00 3.57 H new ATOM 0 HB3 GLU A 14 82.642 3.739 -9.223 1.00 3.57 H new ATOM 0 HG2 GLU A 14 83.672 5.279 -7.811 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.293 4.888 -6.802 1.00 3.91 H new ATOM 222 N GLU A 15 80.817 2.048 -9.957 1.00 2.73 N ATOM 223 CA GLU A 15 79.831 1.971 -11.071 1.00 2.59 C ATOM 224 C GLU A 15 78.452 1.585 -10.532 1.00 2.19 C ATOM 225 O GLU A 15 77.436 2.068 -10.993 1.00 2.08 O ATOM 226 CB GLU A 15 80.368 0.881 -11.999 1.00 3.01 C ATOM 227 CG GLU A 15 80.369 -0.459 -11.262 1.00 3.67 C ATOM 228 CD GLU A 15 81.308 -1.434 -11.975 1.00 4.32 C ATOM 229 OE1 GLU A 15 82.033 -0.992 -12.851 1.00 4.51 O ATOM 230 OE2 GLU A 15 81.287 -2.605 -11.634 1.00 4.98 O ATOM 0 H GLU A 15 81.733 1.647 -10.160 1.00 2.73 H new ATOM 0 HA GLU A 15 79.714 2.925 -11.586 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.751 0.815 -12.895 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.378 1.130 -12.324 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.690 -0.318 -10.230 1.00 3.67 H new ATOM 0 HG3 GLU A 15 79.359 -0.869 -11.229 1.00 3.67 H new ATOM 237 N GLN A 16 78.407 0.722 -9.553 1.00 2.04 N ATOM 238 CA GLN A 16 77.092 0.313 -8.983 1.00 1.73 C ATOM 239 C GLN A 16 76.477 1.478 -8.204 1.00 1.35 C ATOM 240 O GLN A 16 75.449 2.010 -8.572 1.00 1.17 O ATOM 241 CB GLN A 16 77.405 -0.854 -8.047 1.00 1.74 C ATOM 242 CG GLN A 16 76.101 -1.415 -7.480 1.00 2.16 C ATOM 243 CD GLN A 16 76.220 -2.933 -7.329 1.00 2.30 C ATOM 244 OE1 GLN A 16 75.441 -3.674 -7.892 1.00 3.06 O ATOM 245 NE2 GLN A 16 77.171 -3.430 -6.585 1.00 2.19 N ATOM 0 H GLN A 16 79.222 0.284 -9.124 1.00 2.04 H new ATOM 0 HA GLN A 16 76.376 0.029 -9.755 1.00 1.73 H new ATOM 0 HB2 GLN A 16 77.944 -1.633 -8.587 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.053 -0.521 -7.236 1.00 1.74 H new ATOM 0 HG2 GLN A 16 75.886 -0.959 -6.514 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.269 -1.169 -8.140 1.00 2.16 H new ATOM 0 HE21 GLN A 16 77.826 -2.808 -6.112 1.00 2.19 H new ATOM 0 HE22 GLN A 16 77.259 -4.440 -6.477 1.00 2.19 H new ATOM 254 N LYS A 17 77.103 1.883 -7.132 1.00 1.41 N ATOM 255 CA LYS A 17 76.553 3.017 -6.337 1.00 1.21 C ATOM 256 C LYS A 17 76.103 4.137 -7.278 1.00 1.08 C ATOM 257 O LYS A 17 75.082 4.763 -7.073 1.00 0.97 O ATOM 258 CB LYS A 17 77.715 3.487 -5.458 1.00 1.52 C ATOM 259 CG LYS A 17 77.656 2.767 -4.109 1.00 2.28 C ATOM 260 CD LYS A 17 79.060 2.302 -3.716 1.00 2.64 C ATOM 261 CE LYS A 17 79.979 3.517 -3.570 1.00 2.74 C ATOM 262 NZ LYS A 17 80.603 3.369 -2.226 1.00 2.91 N ATOM 0 H LYS A 17 77.968 1.479 -6.774 1.00 1.41 H new ATOM 0 HA LYS A 17 75.687 2.729 -5.741 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.665 3.281 -5.951 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.660 4.565 -5.310 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.256 3.434 -3.346 1.00 2.28 H new ATOM 0 HG3 LYS A 17 76.982 1.912 -4.170 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.022 1.747 -2.779 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.455 1.623 -4.472 1.00 2.64 H new ATOM 0 HE2 LYS A 17 80.734 3.537 -4.356 1.00 2.74 H new ATOM 0 HE3 LYS A 17 79.417 4.448 -3.644 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 81.248 4.166 -2.053 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 79.861 3.360 -1.498 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 81.137 2.477 -2.187 1.00 2.91 H new ATOM 276 N ASN A 18 76.858 4.390 -8.313 1.00 1.19 N ATOM 277 CA ASN A 18 76.474 5.463 -9.275 1.00 1.13 C ATOM 278 C ASN A 18 75.172 5.087 -9.986 1.00 0.92 C ATOM 279 O ASN A 18 74.269 5.891 -10.114 1.00 0.77 O ATOM 280 CB ASN A 18 77.631 5.530 -10.272 1.00 1.38 C ATOM 281 CG ASN A 18 78.570 6.673 -9.890 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.152 7.644 -9.289 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.833 6.601 -10.212 1.00 2.51 N ATOM 0 H ASN A 18 77.725 3.900 -8.534 1.00 1.19 H new ATOM 0 HA ASN A 18 76.304 6.421 -8.784 1.00 1.13 H new ATOM 0 HB2 ASN A 18 78.175 4.585 -10.278 1.00 1.38 H new ATOM 0 HB3 ASN A 18 77.247 5.683 -11.281 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.468 7.359 -9.959 1.00 2.51 H new ATOM 0 HD22 ASN A 18 80.185 5.787 -10.716 1.00 2.51 H new ATOM 290 N GLU A 19 75.066 3.869 -10.443 1.00 1.02 N ATOM 291 CA GLU A 19 73.819 3.443 -11.138 1.00 0.98 C ATOM 292 C GLU A 19 72.652 3.425 -10.150 1.00 0.83 C ATOM 293 O GLU A 19 71.509 3.605 -10.518 1.00 0.82 O ATOM 294 CB GLU A 19 74.114 2.033 -11.651 1.00 1.25 C ATOM 295 CG GLU A 19 73.352 1.794 -12.955 1.00 1.54 C ATOM 296 CD GLU A 19 71.850 1.768 -12.671 1.00 2.01 C ATOM 297 OE1 GLU A 19 71.379 0.761 -12.168 1.00 2.60 O ATOM 298 OE2 GLU A 19 71.194 2.755 -12.961 1.00 2.48 O ATOM 0 H GLU A 19 75.787 3.152 -10.365 1.00 1.02 H new ATOM 0 HA GLU A 19 73.541 4.118 -11.948 1.00 0.98 H new ATOM 0 HB2 GLU A 19 75.185 1.911 -11.816 1.00 1.25 H new ATOM 0 HB3 GLU A 19 73.820 1.294 -10.905 1.00 1.25 H new ATOM 0 HG2 GLU A 19 73.583 2.581 -13.673 1.00 1.54 H new ATOM 0 HG3 GLU A 19 73.664 0.851 -13.403 1.00 1.54 H new ATOM 305 N PHE A 20 72.934 3.211 -8.892 1.00 0.83 N ATOM 306 CA PHE A 20 71.843 3.184 -7.878 1.00 0.78 C ATOM 307 C PHE A 20 71.309 4.599 -7.643 1.00 0.69 C ATOM 308 O PHE A 20 70.147 4.794 -7.346 1.00 0.74 O ATOM 309 CB PHE A 20 72.496 2.641 -6.606 1.00 0.94 C ATOM 310 CG PHE A 20 72.561 1.133 -6.669 1.00 1.20 C ATOM 311 CD1 PHE A 20 72.581 0.481 -7.909 1.00 1.96 C ATOM 312 CD2 PHE A 20 72.605 0.385 -5.486 1.00 2.07 C ATOM 313 CE1 PHE A 20 72.644 -0.916 -7.964 1.00 2.88 C ATOM 314 CE2 PHE A 20 72.669 -1.012 -5.541 1.00 2.93 C ATOM 315 CZ PHE A 20 72.688 -1.663 -6.781 1.00 3.19 C ATOM 0 H PHE A 20 73.872 3.054 -8.524 1.00 0.83 H new ATOM 0 HA PHE A 20 70.999 2.572 -8.195 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.499 3.053 -6.496 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.926 2.954 -5.731 1.00 0.94 H new ATOM 0 HD1 PHE A 20 72.548 1.056 -8.822 1.00 1.96 H new ATOM 0 HD2 PHE A 20 72.590 0.887 -4.530 1.00 2.07 H new ATOM 0 HE1 PHE A 20 72.659 -1.418 -8.920 1.00 2.88 H new ATOM 0 HE2 PHE A 20 72.704 -1.588 -4.628 1.00 2.93 H new ATOM 0 HZ PHE A 20 72.737 -2.741 -6.824 1.00 3.19 H new ATOM 325 N LYS A 21 72.150 5.589 -7.775 1.00 0.73 N ATOM 326 CA LYS A 21 71.693 6.991 -7.560 1.00 0.83 C ATOM 327 C LYS A 21 70.526 7.313 -8.498 1.00 0.81 C ATOM 328 O LYS A 21 69.534 7.887 -8.094 1.00 0.97 O ATOM 329 CB LYS A 21 72.907 7.859 -7.896 1.00 1.00 C ATOM 330 CG LYS A 21 72.763 9.222 -7.216 1.00 1.37 C ATOM 331 CD LYS A 21 72.893 10.330 -8.264 1.00 1.81 C ATOM 332 CE LYS A 21 72.170 11.587 -7.774 1.00 2.52 C ATOM 333 NZ LYS A 21 72.948 12.041 -6.588 1.00 3.32 N ATOM 0 H LYS A 21 73.134 5.487 -8.023 1.00 0.73 H new ATOM 0 HA LYS A 21 71.341 7.161 -6.543 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.822 7.369 -7.562 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.989 7.986 -8.975 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.797 9.291 -6.716 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.528 9.340 -6.449 1.00 1.37 H new ATOM 0 HD2 LYS A 21 73.945 10.551 -8.446 1.00 1.81 H new ATOM 0 HD3 LYS A 21 72.468 10.000 -9.212 1.00 1.81 H new ATOM 0 HE2 LYS A 21 72.145 12.355 -8.547 1.00 2.52 H new ATOM 0 HE3 LYS A 21 71.136 11.369 -7.508 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 72.705 13.029 -6.371 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 72.718 11.440 -5.771 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 73.965 11.972 -6.793 1.00 3.32 H new ATOM 347 N ALA A 22 70.639 6.948 -9.744 1.00 0.78 N ATOM 348 CA ALA A 22 69.537 7.234 -10.708 1.00 0.87 C ATOM 349 C ALA A 22 68.263 6.494 -10.291 1.00 0.81 C ATOM 350 O ALA A 22 67.172 7.022 -10.370 1.00 0.83 O ATOM 351 CB ALA A 22 70.044 6.712 -12.053 1.00 0.97 C ATOM 0 H ALA A 22 71.446 6.464 -10.138 1.00 0.78 H new ATOM 0 HA ALA A 22 69.288 8.295 -10.749 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.288 6.885 -12.819 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.961 7.235 -12.324 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.244 5.643 -11.976 1.00 0.97 H new ATOM 357 N ALA A 23 68.393 5.272 -9.847 1.00 0.80 N ATOM 358 CA ALA A 23 67.189 4.500 -9.426 1.00 0.81 C ATOM 359 C ALA A 23 66.648 5.045 -8.101 1.00 0.74 C ATOM 360 O ALA A 23 65.465 4.986 -7.829 1.00 0.77 O ATOM 361 CB ALA A 23 67.682 3.063 -9.251 1.00 0.89 C ATOM 0 H ALA A 23 69.280 4.776 -9.758 1.00 0.80 H new ATOM 0 HA ALA A 23 66.380 4.569 -10.153 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.852 2.429 -8.940 1.00 0.89 H new ATOM 0 HB2 ALA A 23 68.083 2.698 -10.197 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.463 3.036 -8.491 1.00 0.89 H new ATOM 367 N PHE A 24 67.507 5.574 -7.274 1.00 0.71 N ATOM 368 CA PHE A 24 67.046 6.121 -5.966 1.00 0.72 C ATOM 369 C PHE A 24 66.060 7.272 -6.188 1.00 0.71 C ATOM 370 O PHE A 24 65.094 7.423 -5.467 1.00 0.73 O ATOM 371 CB PHE A 24 68.317 6.626 -5.283 1.00 0.82 C ATOM 372 CG PHE A 24 67.949 7.439 -4.065 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.528 8.767 -4.209 1.00 1.51 C ATOM 374 CD2 PHE A 24 68.032 6.865 -2.790 1.00 1.81 C ATOM 375 CE1 PHE A 24 67.189 9.521 -3.079 1.00 1.88 C ATOM 376 CE2 PHE A 24 67.693 7.619 -1.660 1.00 2.09 C ATOM 377 CZ PHE A 24 67.272 8.946 -1.804 1.00 1.85 C ATOM 0 H PHE A 24 68.509 5.651 -7.447 1.00 0.71 H new ATOM 0 HA PHE A 24 66.527 5.374 -5.365 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.946 5.784 -4.994 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.898 7.234 -5.977 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.465 9.210 -5.192 1.00 1.51 H new ATOM 0 HD2 PHE A 24 68.357 5.841 -2.679 1.00 1.81 H new ATOM 0 HE1 PHE A 24 66.864 10.545 -3.190 1.00 1.88 H new ATOM 0 HE2 PHE A 24 67.756 7.176 -0.677 1.00 2.09 H new ATOM 0 HZ PHE A 24 67.011 9.527 -0.932 1.00 1.85 H new ATOM 387 N ASP A 25 66.298 8.088 -7.178 1.00 0.81 N ATOM 388 CA ASP A 25 65.376 9.229 -7.444 1.00 0.97 C ATOM 389 C ASP A 25 64.043 8.722 -8.004 1.00 1.04 C ATOM 390 O ASP A 25 63.028 9.383 -7.909 1.00 1.23 O ATOM 391 CB ASP A 25 66.098 10.089 -8.482 1.00 1.18 C ATOM 392 CG ASP A 25 66.815 11.244 -7.782 1.00 1.57 C ATOM 393 OD1 ASP A 25 66.884 11.222 -6.565 1.00 2.18 O ATOM 394 OD2 ASP A 25 67.281 12.133 -8.476 1.00 1.98 O ATOM 0 H ASP A 25 67.091 8.014 -7.815 1.00 0.81 H new ATOM 0 HA ASP A 25 65.145 9.788 -6.537 1.00 0.97 H new ATOM 0 HB2 ASP A 25 66.816 9.483 -9.035 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.383 10.478 -9.208 1.00 1.18 H new ATOM 399 N ILE A 26 64.040 7.558 -8.594 1.00 0.99 N ATOM 400 CA ILE A 26 62.776 7.015 -9.167 1.00 1.18 C ATOM 401 C ILE A 26 61.872 6.464 -8.061 1.00 1.09 C ATOM 402 O ILE A 26 60.689 6.269 -8.256 1.00 1.23 O ATOM 403 CB ILE A 26 63.224 5.895 -10.101 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.145 6.485 -11.177 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.990 5.262 -10.750 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.185 5.567 -12.400 1.00 1.61 C ATOM 0 H ILE A 26 64.859 6.959 -8.704 1.00 0.99 H new ATOM 0 HA ILE A 26 62.198 7.780 -9.686 1.00 1.18 H new ATOM 0 HB ILE A 26 63.766 5.130 -9.545 1.00 1.38 H new ATOM 0 HG12 ILE A 26 63.790 7.474 -11.467 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.150 6.612 -10.776 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.302 4.460 -11.419 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.340 4.856 -9.975 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.449 6.019 -11.318 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.842 5.997 -13.156 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.561 4.587 -12.107 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.180 5.462 -12.809 1.00 1.61 H new ATOM 418 N PHE A 27 62.416 6.208 -6.901 1.00 0.94 N ATOM 419 CA PHE A 27 61.580 5.668 -5.793 1.00 0.95 C ATOM 420 C PHE A 27 61.025 6.812 -4.938 1.00 0.79 C ATOM 421 O PHE A 27 60.069 6.645 -4.207 1.00 0.87 O ATOM 422 CB PHE A 27 62.532 4.798 -4.973 1.00 1.05 C ATOM 423 CG PHE A 27 63.148 3.743 -5.861 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.343 3.003 -6.736 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.528 3.503 -5.807 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.917 2.023 -7.557 1.00 1.91 C ATOM 427 CE2 PHE A 27 65.100 2.524 -6.628 1.00 2.24 C ATOM 428 CZ PHE A 27 64.295 1.784 -7.503 1.00 1.91 C ATOM 0 H PHE A 27 63.400 6.349 -6.675 1.00 0.94 H new ATOM 0 HA PHE A 27 60.722 5.104 -6.159 1.00 0.95 H new ATOM 0 HB2 PHE A 27 63.313 5.415 -4.529 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.993 4.326 -4.151 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.280 3.188 -6.778 1.00 1.67 H new ATOM 0 HD2 PHE A 27 65.150 4.073 -5.132 1.00 1.97 H new ATOM 0 HE1 PHE A 27 62.296 1.452 -8.231 1.00 1.91 H new ATOM 0 HE2 PHE A 27 66.163 2.339 -6.587 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.737 1.029 -8.136 1.00 1.91 H new ATOM 438 N VAL A 28 61.622 7.969 -5.018 1.00 0.76 N ATOM 439 CA VAL A 28 61.134 9.117 -4.206 1.00 0.78 C ATOM 440 C VAL A 28 60.176 9.988 -5.024 1.00 0.97 C ATOM 441 O VAL A 28 59.845 11.091 -4.639 1.00 1.39 O ATOM 442 CB VAL A 28 62.394 9.901 -3.846 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.264 9.064 -2.908 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.179 10.222 -5.120 1.00 1.34 C ATOM 0 H VAL A 28 62.427 8.168 -5.611 1.00 0.76 H new ATOM 0 HA VAL A 28 60.583 8.792 -3.324 1.00 0.78 H new ATOM 0 HB VAL A 28 62.114 10.830 -3.350 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.164 9.623 -2.651 1.00 1.33 H new ATOM 0 HG12 VAL A 28 62.706 8.837 -2.000 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.544 8.135 -3.404 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.078 10.782 -4.862 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.460 9.294 -5.618 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.559 10.819 -5.789 1.00 1.34 H new ATOM 454 N LEU A 29 59.726 9.505 -6.150 1.00 1.11 N ATOM 455 CA LEU A 29 58.789 10.315 -6.980 1.00 1.39 C ATOM 456 C LEU A 29 57.639 10.835 -6.114 1.00 1.56 C ATOM 457 O LEU A 29 56.755 10.095 -5.727 1.00 1.98 O ATOM 458 CB LEU A 29 58.267 9.355 -8.050 1.00 1.45 C ATOM 459 CG LEU A 29 58.350 10.029 -9.421 1.00 1.71 C ATOM 460 CD1 LEU A 29 59.816 10.172 -9.832 1.00 2.28 C ATOM 461 CD2 LEU A 29 57.612 9.176 -10.454 1.00 2.41 C ATOM 0 H LEU A 29 59.965 8.589 -6.530 1.00 1.11 H new ATOM 0 HA LEU A 29 59.275 11.185 -7.422 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.854 8.437 -8.048 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.236 9.075 -7.832 1.00 1.45 H new ATOM 0 HG LEU A 29 57.890 11.016 -9.369 1.00 1.71 H new ATOM 0 HD11 LEU A 29 59.875 10.652 -10.809 1.00 2.28 H new ATOM 0 HD12 LEU A 29 60.342 10.780 -9.096 1.00 2.28 H new ATOM 0 HD13 LEU A 29 60.277 9.186 -9.884 1.00 2.28 H new ATOM 0 HD21 LEU A 29 57.671 9.656 -11.431 1.00 2.41 H new ATOM 0 HD22 LEU A 29 58.072 8.189 -10.506 1.00 2.41 H new ATOM 0 HD23 LEU A 29 56.567 9.074 -10.162 1.00 2.41 H new ATOM 473 N GLY A 30 57.645 12.102 -5.804 1.00 1.92 N ATOM 474 CA GLY A 30 56.556 12.669 -4.961 1.00 2.16 C ATOM 475 C GLY A 30 57.130 13.109 -3.613 1.00 1.95 C ATOM 476 O GLY A 30 56.668 14.057 -3.011 1.00 2.01 O ATOM 0 H GLY A 30 58.358 12.770 -6.098 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.095 13.518 -5.466 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.774 11.925 -4.810 1.00 2.16 H new ATOM 480 N ALA A 31 58.137 12.428 -3.136 1.00 1.94 N ATOM 481 CA ALA A 31 58.741 12.809 -1.826 1.00 1.87 C ATOM 482 C ALA A 31 58.987 14.319 -1.777 1.00 2.03 C ATOM 483 O ALA A 31 59.049 14.981 -2.794 1.00 2.28 O ATOM 484 CB ALA A 31 60.065 12.049 -1.765 1.00 1.50 C ATOM 0 H ALA A 31 58.567 11.626 -3.596 1.00 1.94 H new ATOM 0 HA ALA A 31 58.092 12.565 -0.985 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.572 12.277 -0.828 1.00 1.50 H new ATOM 0 HB2 ALA A 31 59.873 10.978 -1.823 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.696 12.350 -2.601 1.00 1.50 H new ATOM 490 N GLU A 32 59.127 14.869 -0.602 1.00 2.22 N ATOM 491 CA GLU A 32 59.371 16.336 -0.488 1.00 2.52 C ATOM 492 C GLU A 32 60.874 16.621 -0.485 1.00 2.19 C ATOM 493 O GLU A 32 61.356 17.472 -1.209 1.00 2.44 O ATOM 494 CB GLU A 32 58.745 16.739 0.848 1.00 3.02 C ATOM 495 CG GLU A 32 57.244 16.444 0.820 1.00 3.65 C ATOM 496 CD GLU A 32 56.481 17.609 1.453 1.00 4.03 C ATOM 497 OE1 GLU A 32 57.129 18.525 1.933 1.00 4.40 O ATOM 498 OE2 GLU A 32 55.262 17.566 1.446 1.00 4.34 O ATOM 0 H GLU A 32 59.083 14.366 0.284 1.00 2.22 H new ATOM 0 HA GLU A 32 58.944 16.893 -1.322 1.00 2.52 H new ATOM 0 HB2 GLU A 32 59.218 16.192 1.663 1.00 3.02 H new ATOM 0 HB3 GLU A 32 58.914 17.799 1.036 1.00 3.02 H new ATOM 0 HG2 GLU A 32 56.912 16.294 -0.207 1.00 3.65 H new ATOM 0 HG3 GLU A 32 57.034 15.521 1.361 1.00 3.65 H new ATOM 505 N ASP A 33 61.618 15.919 0.325 1.00 1.88 N ATOM 506 CA ASP A 33 63.091 16.151 0.378 1.00 1.82 C ATOM 507 C ASP A 33 63.811 15.220 -0.602 1.00 1.49 C ATOM 508 O ASP A 33 64.977 15.394 -0.896 1.00 1.70 O ATOM 509 CB ASP A 33 63.491 15.828 1.818 1.00 2.02 C ATOM 510 CG ASP A 33 63.127 14.376 2.136 1.00 2.43 C ATOM 511 OD1 ASP A 33 62.002 14.146 2.549 1.00 2.79 O ATOM 512 OD2 ASP A 33 63.979 13.521 1.963 1.00 2.98 O ATOM 0 H ASP A 33 61.270 15.194 0.953 1.00 1.88 H new ATOM 0 HA ASP A 33 63.358 17.170 0.099 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.561 15.984 1.953 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.982 16.501 2.508 1.00 2.02 H new ATOM 517 N GLY A 34 63.126 14.231 -1.109 1.00 1.25 N ATOM 518 CA GLY A 34 63.773 13.291 -2.069 1.00 1.06 C ATOM 519 C GLY A 34 64.179 12.012 -1.337 1.00 0.97 C ATOM 520 O GLY A 34 65.208 11.427 -1.613 1.00 1.19 O ATOM 0 H GLY A 34 62.147 14.033 -0.900 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.086 13.055 -2.882 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.649 13.759 -2.518 1.00 1.06 H new ATOM 524 N CYS A 35 63.378 11.571 -0.408 1.00 0.83 N ATOM 525 CA CYS A 35 63.716 10.326 0.342 1.00 0.79 C ATOM 526 C CYS A 35 62.830 9.171 -0.129 1.00 0.72 C ATOM 527 O CYS A 35 61.754 9.375 -0.655 1.00 0.75 O ATOM 528 CB CYS A 35 63.433 10.656 1.807 1.00 0.83 C ATOM 529 SG CYS A 35 64.997 10.844 2.697 1.00 1.87 S ATOM 0 H CYS A 35 62.503 12.018 -0.134 1.00 0.83 H new ATOM 0 HA CYS A 35 64.750 10.018 0.187 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.850 11.574 1.878 1.00 0.83 H new ATOM 0 HB3 CYS A 35 62.837 9.864 2.261 1.00 0.83 H new ATOM 0 HG CYS A 35 65.370 9.691 3.167 1.00 1.87 H new ATOM 535 N ILE A 36 63.271 7.958 0.057 1.00 0.68 N ATOM 536 CA ILE A 36 62.448 6.792 -0.382 1.00 0.69 C ATOM 537 C ILE A 36 61.662 6.237 0.809 1.00 0.78 C ATOM 538 O ILE A 36 61.997 5.208 1.363 1.00 0.91 O ATOM 539 CB ILE A 36 63.439 5.739 -0.909 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.720 6.411 -1.421 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.787 4.972 -2.061 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.564 5.388 -2.185 1.00 0.76 C ATOM 0 H ILE A 36 64.163 7.722 0.492 1.00 0.68 H new ATOM 0 HA ILE A 36 61.729 7.072 -1.152 1.00 0.69 H new ATOM 0 HB ILE A 36 63.696 5.061 -0.096 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.469 7.249 -2.071 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.290 6.816 -0.585 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.483 4.224 -2.440 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.883 4.479 -1.704 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.530 5.666 -2.861 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.474 5.866 -2.549 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.827 4.565 -1.521 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.993 5.004 -3.030 1.00 0.76 H new ATOM 554 N SER A 37 60.623 6.917 1.211 1.00 0.79 N ATOM 555 CA SER A 37 59.815 6.438 2.370 1.00 0.91 C ATOM 556 C SER A 37 59.459 4.959 2.203 1.00 0.85 C ATOM 557 O SER A 37 59.466 4.426 1.111 1.00 0.92 O ATOM 558 CB SER A 37 58.552 7.296 2.348 1.00 1.09 C ATOM 559 OG SER A 37 58.914 8.667 2.440 1.00 1.94 O ATOM 0 H SER A 37 60.298 7.785 0.786 1.00 0.79 H new ATOM 0 HA SER A 37 60.357 6.525 3.312 1.00 0.91 H new ATOM 0 HB2 SER A 37 57.993 7.117 1.430 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.899 7.024 3.177 1.00 1.09 H new ATOM 0 HG SER A 37 58.105 9.221 2.424 1.00 1.94 H new ATOM 565 N THR A 38 59.147 4.291 3.281 1.00 0.88 N ATOM 566 CA THR A 38 58.789 2.847 3.186 1.00 1.02 C ATOM 567 C THR A 38 57.538 2.674 2.320 1.00 1.13 C ATOM 568 O THR A 38 57.415 1.722 1.572 1.00 1.48 O ATOM 569 CB THR A 38 58.517 2.411 4.627 1.00 1.12 C ATOM 570 OG1 THR A 38 58.508 0.992 4.695 1.00 1.47 O ATOM 571 CG2 THR A 38 57.162 2.954 5.078 1.00 1.25 C ATOM 0 H THR A 38 59.125 4.683 4.222 1.00 0.88 H new ATOM 0 HA THR A 38 59.577 2.251 2.726 1.00 1.02 H new ATOM 0 HB THR A 38 59.297 2.802 5.280 1.00 1.12 H new ATOM 0 HG1 THR A 38 58.335 0.710 5.617 1.00 1.47 H new ATOM 0 HG21 THR A 38 56.969 2.643 6.105 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.170 4.043 5.024 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.379 2.564 4.427 1.00 1.25 H new ATOM 579 N LYS A 39 56.611 3.587 2.412 1.00 1.09 N ATOM 580 CA LYS A 39 55.373 3.477 1.590 1.00 1.33 C ATOM 581 C LYS A 39 55.740 3.274 0.119 1.00 1.20 C ATOM 582 O LYS A 39 55.073 2.564 -0.607 1.00 1.45 O ATOM 583 CB LYS A 39 54.651 4.811 1.783 1.00 1.57 C ATOM 584 CG LYS A 39 53.139 4.580 1.790 1.00 2.27 C ATOM 585 CD LYS A 39 52.419 5.913 2.004 1.00 2.86 C ATOM 586 CE LYS A 39 50.909 5.676 2.071 1.00 3.52 C ATOM 587 NZ LYS A 39 50.367 6.301 0.832 1.00 4.37 N ATOM 0 H LYS A 39 56.657 4.404 3.021 1.00 1.09 H new ATOM 0 HA LYS A 39 54.751 2.632 1.885 1.00 1.33 H new ATOM 0 HB2 LYS A 39 54.963 5.273 2.720 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.920 5.501 0.983 1.00 1.57 H new ATOM 0 HG2 LYS A 39 52.825 4.132 0.847 1.00 2.27 H new ATOM 0 HG3 LYS A 39 52.871 3.879 2.581 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.765 6.381 2.926 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.654 6.599 1.190 1.00 2.86 H new ATOM 0 HE2 LYS A 39 50.678 4.612 2.110 1.00 3.52 H new ATOM 0 HE3 LYS A 39 50.477 6.129 2.963 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 49.334 6.180 0.805 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.597 7.315 0.826 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 50.791 5.845 -0.001 1.00 4.37 H new ATOM 601 N GLU A 40 56.802 3.890 -0.324 1.00 0.96 N ATOM 602 CA GLU A 40 57.217 3.733 -1.748 1.00 0.95 C ATOM 603 C GLU A 40 58.462 2.847 -1.838 1.00 0.84 C ATOM 604 O GLU A 40 59.424 3.179 -2.501 1.00 0.95 O ATOM 605 CB GLU A 40 57.528 5.150 -2.228 1.00 1.08 C ATOM 606 CG GLU A 40 56.665 5.477 -3.448 1.00 1.33 C ATOM 607 CD GLU A 40 57.483 5.265 -4.723 1.00 1.85 C ATOM 608 OE1 GLU A 40 58.043 4.190 -4.872 1.00 2.70 O ATOM 609 OE2 GLU A 40 57.535 6.179 -5.529 1.00 1.99 O ATOM 0 H GLU A 40 57.400 4.495 0.238 1.00 0.96 H new ATOM 0 HA GLU A 40 56.446 3.259 -2.355 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.334 5.866 -1.430 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.584 5.235 -2.483 1.00 1.08 H new ATOM 0 HG2 GLU A 40 55.780 4.841 -3.461 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.316 6.508 -3.394 1.00 1.33 H new ATOM 616 N LEU A 41 58.450 1.723 -1.175 1.00 0.81 N ATOM 617 CA LEU A 41 59.635 0.819 -1.223 1.00 0.75 C ATOM 618 C LEU A 41 59.231 -0.557 -1.761 1.00 0.77 C ATOM 619 O LEU A 41 59.954 -1.175 -2.517 1.00 0.77 O ATOM 620 CB LEU A 41 60.115 0.710 0.225 1.00 0.82 C ATOM 621 CG LEU A 41 61.629 0.913 0.273 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.139 0.641 1.690 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.301 -0.054 -0.704 1.00 1.20 C ATOM 0 H LEU A 41 57.673 1.392 -0.603 1.00 0.81 H new ATOM 0 HA LEU A 41 60.416 1.200 -1.881 1.00 0.75 H new ATOM 0 HB2 LEU A 41 59.617 1.457 0.842 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.854 -0.266 0.634 1.00 0.82 H new ATOM 0 HG LEU A 41 61.867 1.940 -0.006 1.00 0.89 H new ATOM 0 HD11 LEU A 41 63.219 0.786 1.722 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.659 1.328 2.387 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.902 -0.385 1.971 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.381 0.089 -0.672 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.062 -1.080 -0.423 1.00 1.20 H new ATOM 0 HD23 LEU A 41 61.939 0.139 -1.714 1.00 1.20 H new ATOM 635 N GLY A 42 58.081 -1.041 -1.378 1.00 0.88 N ATOM 636 CA GLY A 42 57.635 -2.376 -1.871 1.00 1.02 C ATOM 637 C GLY A 42 57.845 -2.454 -3.384 1.00 0.99 C ATOM 638 O GLY A 42 58.579 -3.287 -3.876 1.00 1.11 O ATOM 0 H GLY A 42 57.432 -0.571 -0.747 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.197 -3.166 -1.373 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.584 -2.532 -1.630 1.00 1.02 H new ATOM 642 N LYS A 43 57.206 -1.591 -4.126 1.00 0.91 N ATOM 643 CA LYS A 43 57.372 -1.615 -5.608 1.00 1.00 C ATOM 644 C LYS A 43 58.857 -1.540 -5.971 1.00 0.84 C ATOM 645 O LYS A 43 59.344 -2.286 -6.797 1.00 0.89 O ATOM 646 CB LYS A 43 56.633 -0.371 -6.108 1.00 1.12 C ATOM 647 CG LYS A 43 55.124 -0.612 -6.040 1.00 1.32 C ATOM 648 CD LYS A 43 54.395 0.522 -6.765 1.00 1.85 C ATOM 649 CE LYS A 43 54.864 1.869 -6.212 1.00 2.24 C ATOM 650 NZ LYS A 43 53.917 2.869 -6.777 1.00 2.80 N ATOM 0 H LYS A 43 56.577 -0.871 -3.771 1.00 0.91 H new ATOM 0 HA LYS A 43 56.980 -2.529 -6.055 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.902 0.493 -5.501 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.930 -0.146 -7.132 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.877 -1.570 -6.498 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.799 -0.662 -5.001 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.592 0.469 -7.836 1.00 1.85 H new ATOM 0 HD3 LYS A 43 53.318 0.418 -6.633 1.00 1.85 H new ATOM 0 HE2 LYS A 43 54.843 1.877 -5.122 1.00 2.24 H new ATOM 0 HE3 LYS A 43 55.890 2.083 -6.512 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 54.175 3.819 -6.442 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.964 2.844 -7.816 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.950 2.644 -6.469 1.00 2.80 H new ATOM 664 N VAL A 44 59.581 -0.643 -5.357 1.00 0.75 N ATOM 665 CA VAL A 44 61.035 -0.517 -5.661 1.00 0.68 C ATOM 666 C VAL A 44 61.709 -1.890 -5.606 1.00 0.68 C ATOM 667 O VAL A 44 62.511 -2.234 -6.450 1.00 0.76 O ATOM 668 CB VAL A 44 61.588 0.392 -4.565 1.00 0.72 C ATOM 669 CG1 VAL A 44 63.083 0.614 -4.796 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.860 1.737 -4.603 1.00 1.70 C ATOM 0 H VAL A 44 59.227 0.009 -4.657 1.00 0.75 H new ATOM 0 HA VAL A 44 61.215 -0.115 -6.658 1.00 0.68 H new ATOM 0 HB VAL A 44 61.436 -0.075 -3.592 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.480 1.263 -4.015 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.601 -0.344 -4.770 1.00 1.10 H new ATOM 0 HG13 VAL A 44 63.235 1.082 -5.768 1.00 1.10 H new ATOM 0 HG21 VAL A 44 61.254 2.386 -3.821 1.00 1.70 H new ATOM 0 HG22 VAL A 44 61.012 2.206 -5.575 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.794 1.578 -4.440 1.00 1.70 H new ATOM 680 N MET A 45 61.389 -2.675 -4.614 1.00 0.79 N ATOM 681 CA MET A 45 62.012 -4.025 -4.502 1.00 0.99 C ATOM 682 C MET A 45 61.484 -4.946 -5.606 1.00 1.03 C ATOM 683 O MET A 45 62.103 -5.933 -5.952 1.00 1.16 O ATOM 684 CB MET A 45 61.591 -4.540 -3.127 1.00 1.26 C ATOM 685 CG MET A 45 62.548 -3.999 -2.063 1.00 1.54 C ATOM 686 SD MET A 45 64.102 -4.923 -2.127 1.00 2.11 S ATOM 687 CE MET A 45 65.085 -3.774 -1.134 1.00 1.74 C ATOM 0 H MET A 45 60.724 -2.441 -3.877 1.00 0.79 H new ATOM 0 HA MET A 45 63.096 -3.990 -4.611 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.571 -4.226 -2.906 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.599 -5.630 -3.117 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.735 -2.939 -2.232 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.099 -4.090 -1.074 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.103 -4.153 -1.041 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.104 -2.798 -1.619 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.641 -3.678 -0.143 1.00 1.74 H new ATOM 697 N ARG A 46 60.346 -4.632 -6.159 1.00 1.05 N ATOM 698 CA ARG A 46 59.779 -5.490 -7.238 1.00 1.22 C ATOM 699 C ARG A 46 60.454 -5.171 -8.576 1.00 1.26 C ATOM 700 O ARG A 46 60.851 -6.056 -9.307 1.00 1.51 O ATOM 701 CB ARG A 46 58.293 -5.135 -7.285 1.00 1.28 C ATOM 702 CG ARG A 46 57.688 -5.276 -5.886 1.00 1.46 C ATOM 703 CD ARG A 46 57.115 -6.685 -5.715 1.00 1.98 C ATOM 704 NE ARG A 46 55.871 -6.698 -6.535 1.00 2.34 N ATOM 705 CZ ARG A 46 55.255 -7.824 -6.770 1.00 2.82 C ATOM 706 NH1 ARG A 46 54.699 -8.481 -5.788 1.00 3.34 N ATOM 707 NH2 ARG A 46 55.193 -8.294 -7.986 1.00 3.26 N ATOM 0 H ARG A 46 59.783 -3.818 -5.911 1.00 1.05 H new ATOM 0 HA ARG A 46 59.937 -6.552 -7.050 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.163 -4.115 -7.647 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.774 -5.790 -7.985 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.449 -5.087 -5.129 1.00 1.46 H new ATOM 0 HG3 ARG A 46 56.903 -4.533 -5.741 1.00 1.46 H new ATOM 0 HD2 ARG A 46 57.821 -7.442 -6.057 1.00 1.98 H new ATOM 0 HD3 ARG A 46 56.900 -6.899 -4.668 1.00 1.98 H new ATOM 0 HE ARG A 46 55.501 -5.826 -6.913 1.00 2.34 H new ATOM 0 HH11 ARG A 46 54.746 -8.114 -4.838 1.00 3.34 H new ATOM 0 HH12 ARG A 46 54.217 -9.361 -5.971 1.00 3.34 H new ATOM 0 HH21 ARG A 46 55.626 -7.781 -8.754 1.00 3.26 H new ATOM 0 HH22 ARG A 46 54.711 -9.174 -8.169 1.00 3.26 H new ATOM 721 N MET A 47 60.590 -3.913 -8.899 1.00 1.11 N ATOM 722 CA MET A 47 61.241 -3.542 -10.188 1.00 1.26 C ATOM 723 C MET A 47 62.735 -3.876 -10.139 1.00 1.19 C ATOM 724 O MET A 47 63.353 -4.152 -11.149 1.00 1.31 O ATOM 725 CB MET A 47 61.028 -2.033 -10.322 1.00 1.28 C ATOM 726 CG MET A 47 61.943 -1.295 -9.344 1.00 1.46 C ATOM 727 SD MET A 47 63.501 -0.882 -10.168 1.00 1.99 S ATOM 728 CE MET A 47 62.909 0.587 -11.043 1.00 2.19 C ATOM 0 H MET A 47 60.279 -3.128 -8.327 1.00 1.11 H new ATOM 0 HA MET A 47 60.823 -4.086 -11.035 1.00 1.26 H new ATOM 0 HB2 MET A 47 61.239 -1.715 -11.343 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.986 -1.784 -10.120 1.00 1.28 H new ATOM 0 HG2 MET A 47 61.456 -0.387 -8.988 1.00 1.46 H new ATOM 0 HG3 MET A 47 62.136 -1.917 -8.470 1.00 1.46 H new ATOM 0 HE1 MET A 47 63.245 0.553 -12.079 1.00 2.19 H new ATOM 0 HE2 MET A 47 61.820 0.613 -11.015 1.00 2.19 H new ATOM 0 HE3 MET A 47 63.305 1.481 -10.562 1.00 2.19 H new ATOM 738 N LEU A 48 63.319 -3.857 -8.973 1.00 1.09 N ATOM 739 CA LEU A 48 64.771 -4.179 -8.859 1.00 1.18 C ATOM 740 C LEU A 48 64.993 -5.680 -9.053 1.00 1.51 C ATOM 741 O LEU A 48 66.048 -6.113 -9.471 1.00 1.89 O ATOM 742 CB LEU A 48 65.158 -3.762 -7.440 1.00 1.18 C ATOM 743 CG LEU A 48 65.242 -2.239 -7.363 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.152 -1.797 -5.901 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.575 -1.775 -7.954 1.00 1.70 C ATOM 0 H LEU A 48 62.854 -3.632 -8.093 1.00 1.09 H new ATOM 0 HA LEU A 48 65.369 -3.667 -9.613 1.00 1.18 H new ATOM 0 HB2 LEU A 48 64.422 -4.133 -6.727 1.00 1.18 H new ATOM 0 HB3 LEU A 48 66.116 -4.204 -7.168 1.00 1.18 H new ATOM 0 HG LEU A 48 64.419 -1.799 -7.927 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.212 -0.710 -5.845 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.204 -2.130 -5.478 1.00 2.05 H new ATOM 0 HD13 LEU A 48 65.975 -2.235 -5.337 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.638 -0.688 -7.901 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.396 -2.214 -7.388 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.641 -2.091 -8.995 1.00 1.70 H new ATOM 757 N GLY A 49 64.006 -6.477 -8.747 1.00 1.56 N ATOM 758 CA GLY A 49 64.159 -7.949 -8.909 1.00 1.97 C ATOM 759 C GLY A 49 63.907 -8.639 -7.567 1.00 1.69 C ATOM 760 O GLY A 49 64.069 -9.837 -7.434 1.00 1.87 O ATOM 0 H GLY A 49 63.100 -6.171 -8.392 1.00 1.56 H new ATOM 0 HA2 GLY A 49 63.457 -8.318 -9.657 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.161 -8.184 -9.268 1.00 1.97 H new ATOM 764 N GLN A 50 63.511 -7.895 -6.569 1.00 1.38 N ATOM 765 CA GLN A 50 63.248 -8.510 -5.237 1.00 1.26 C ATOM 766 C GLN A 50 61.741 -8.588 -4.980 1.00 1.19 C ATOM 767 O GLN A 50 60.954 -7.944 -5.646 1.00 1.25 O ATOM 768 CB GLN A 50 63.915 -7.574 -4.228 1.00 1.39 C ATOM 769 CG GLN A 50 65.353 -7.287 -4.667 1.00 1.69 C ATOM 770 CD GLN A 50 66.325 -7.834 -3.618 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.913 -8.433 -2.646 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.607 -7.651 -3.776 1.00 2.76 N ATOM 0 H GLN A 50 63.358 -6.888 -6.619 1.00 1.38 H new ATOM 0 HA GLN A 50 63.636 -9.526 -5.168 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.354 -6.643 -4.154 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.910 -8.028 -3.237 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.548 -7.749 -5.635 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.500 -6.214 -4.790 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.953 -7.148 -4.593 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.263 -8.011 -3.083 1.00 2.76 H new ATOM 781 N ASN A 51 61.331 -9.370 -4.018 1.00 1.22 N ATOM 782 CA ASN A 51 59.875 -9.484 -3.720 1.00 1.29 C ATOM 783 C ASN A 51 59.653 -9.635 -2.214 1.00 1.25 C ATOM 784 O ASN A 51 59.204 -10.664 -1.751 1.00 1.41 O ATOM 785 CB ASN A 51 59.413 -10.740 -4.461 1.00 1.54 C ATOM 786 CG ASN A 51 60.102 -11.970 -3.866 1.00 1.88 C ATOM 787 OD1 ASN A 51 61.247 -11.904 -3.464 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.448 -13.097 -3.794 1.00 2.57 N ATOM 0 H ASN A 51 61.941 -9.934 -3.426 1.00 1.22 H new ATOM 0 HA ASN A 51 59.320 -8.600 -4.035 1.00 1.29 H new ATOM 0 HB2 ASN A 51 58.331 -10.843 -4.382 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.649 -10.656 -5.522 1.00 1.54 H new ATOM 0 HD21 ASN A 51 59.898 -13.923 -3.400 1.00 2.57 H new ATOM 0 HD22 ASN A 51 58.487 -13.151 -4.132 1.00 2.57 H new ATOM 795 N PRO A 52 59.978 -8.593 -1.498 1.00 1.15 N ATOM 796 CA PRO A 52 59.814 -8.598 -0.024 1.00 1.20 C ATOM 797 C PRO A 52 58.332 -8.511 0.353 1.00 1.33 C ATOM 798 O PRO A 52 57.459 -8.654 -0.481 1.00 1.45 O ATOM 799 CB PRO A 52 60.562 -7.346 0.423 1.00 1.19 C ATOM 800 CG PRO A 52 60.550 -6.441 -0.768 1.00 1.20 C ATOM 801 CD PRO A 52 60.524 -7.323 -1.989 1.00 1.14 C ATOM 0 HA PRO A 52 60.192 -9.506 0.445 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.074 -6.879 1.278 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.581 -7.583 0.728 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.679 -5.786 -0.746 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.431 -5.799 -0.774 1.00 1.20 H new ATOM 0 HD2 PRO A 52 59.900 -6.898 -2.775 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.521 -7.453 -2.409 1.00 1.14 H new ATOM 809 N THR A 53 58.044 -8.278 1.603 1.00 1.39 N ATOM 810 CA THR A 53 56.621 -8.181 2.040 1.00 1.58 C ATOM 811 C THR A 53 56.381 -6.841 2.743 1.00 1.47 C ATOM 812 O THR A 53 57.318 -6.152 3.095 1.00 1.27 O ATOM 813 CB THR A 53 56.433 -9.348 3.010 1.00 1.77 C ATOM 814 OG1 THR A 53 57.149 -9.087 4.209 1.00 1.69 O ATOM 815 CG2 THR A 53 56.958 -10.633 2.366 1.00 1.97 C ATOM 0 H THR A 53 58.734 -8.150 2.344 1.00 1.39 H new ATOM 0 HA THR A 53 55.919 -8.229 1.207 1.00 1.58 H new ATOM 0 HB THR A 53 55.374 -9.465 3.241 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.027 -9.834 4.832 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.825 -11.466 3.056 1.00 1.97 H new ATOM 0 HG22 THR A 53 56.406 -10.831 1.447 1.00 1.97 H new ATOM 0 HG23 THR A 53 58.017 -10.518 2.136 1.00 1.97 H new ATOM 823 N PRO A 54 55.129 -6.512 2.922 1.00 1.64 N ATOM 824 CA PRO A 54 54.766 -5.236 3.590 1.00 1.63 C ATOM 825 C PRO A 54 55.117 -5.290 5.080 1.00 1.55 C ATOM 826 O PRO A 54 55.532 -4.309 5.664 1.00 1.47 O ATOM 827 CB PRO A 54 53.256 -5.139 3.381 1.00 1.92 C ATOM 828 CG PRO A 54 52.803 -6.551 3.187 1.00 2.08 C ATOM 829 CD PRO A 54 53.944 -7.285 2.531 1.00 1.93 C ATOM 0 HA PRO A 54 55.300 -4.374 3.189 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.767 -4.682 4.241 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.016 -4.524 2.513 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.546 -7.010 4.142 1.00 2.08 H new ATOM 0 HG3 PRO A 54 51.909 -6.589 2.564 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.007 -8.317 2.877 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.828 -7.319 1.448 1.00 1.93 H new ATOM 837 N GLU A 55 54.960 -6.429 5.699 1.00 1.61 N ATOM 838 CA GLU A 55 55.292 -6.539 7.149 1.00 1.58 C ATOM 839 C GLU A 55 56.801 -6.383 7.355 1.00 1.42 C ATOM 840 O GLU A 55 57.254 -5.935 8.390 1.00 1.36 O ATOM 841 CB GLU A 55 54.838 -7.943 7.555 1.00 1.74 C ATOM 842 CG GLU A 55 53.593 -7.844 8.439 1.00 2.16 C ATOM 843 CD GLU A 55 53.886 -6.939 9.637 1.00 2.56 C ATOM 844 OE1 GLU A 55 54.404 -7.442 10.622 1.00 3.10 O ATOM 845 OE2 GLU A 55 53.587 -5.760 9.551 1.00 2.83 O ATOM 0 H GLU A 55 54.617 -7.286 5.265 1.00 1.61 H new ATOM 0 HA GLU A 55 54.806 -5.766 7.745 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.620 -8.537 6.667 1.00 1.74 H new ATOM 0 HB3 GLU A 55 55.638 -8.454 8.091 1.00 1.74 H new ATOM 0 HG2 GLU A 55 52.757 -7.445 7.864 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.299 -8.836 8.783 1.00 2.16 H new ATOM 852 N GLU A 56 57.583 -6.747 6.375 1.00 1.38 N ATOM 853 CA GLU A 56 59.064 -6.621 6.512 1.00 1.26 C ATOM 854 C GLU A 56 59.518 -5.222 6.089 1.00 1.14 C ATOM 855 O GLU A 56 60.358 -4.615 6.722 1.00 1.07 O ATOM 856 CB GLU A 56 59.639 -7.675 5.566 1.00 1.32 C ATOM 857 CG GLU A 56 60.348 -8.762 6.377 1.00 2.10 C ATOM 858 CD GLU A 56 60.779 -9.895 5.444 1.00 2.79 C ATOM 859 OE1 GLU A 56 61.054 -9.613 4.289 1.00 3.18 O ATOM 860 OE2 GLU A 56 60.827 -11.026 5.899 1.00 3.40 O ATOM 0 H GLU A 56 57.261 -7.126 5.485 1.00 1.38 H new ATOM 0 HA GLU A 56 59.397 -6.767 7.540 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.841 -8.116 4.968 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.339 -7.211 4.871 1.00 1.32 H new ATOM 0 HG2 GLU A 56 61.217 -8.344 6.884 1.00 2.10 H new ATOM 0 HG3 GLU A 56 59.682 -9.146 7.150 1.00 2.10 H new ATOM 867 N LEU A 57 58.971 -4.710 5.020 1.00 1.17 N ATOM 868 CA LEU A 57 59.371 -3.352 4.545 1.00 1.13 C ATOM 869 C LEU A 57 59.553 -2.400 5.732 1.00 1.06 C ATOM 870 O LEU A 57 60.566 -1.742 5.861 1.00 1.02 O ATOM 871 CB LEU A 57 58.217 -2.890 3.657 1.00 1.24 C ATOM 872 CG LEU A 57 58.760 -2.018 2.523 1.00 1.41 C ATOM 873 CD1 LEU A 57 59.398 -2.907 1.455 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.610 -1.221 1.901 1.00 1.87 C ATOM 0 H LEU A 57 58.262 -5.174 4.453 1.00 1.17 H new ATOM 0 HA LEU A 57 60.320 -3.367 4.009 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.692 -3.753 3.247 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.493 -2.328 4.247 1.00 1.24 H new ATOM 0 HG LEU A 57 59.509 -1.332 2.918 1.00 1.41 H new ATOM 0 HD11 LEU A 57 59.785 -2.285 0.647 1.00 1.93 H new ATOM 0 HD12 LEU A 57 60.215 -3.477 1.897 1.00 1.93 H new ATOM 0 HD13 LEU A 57 58.650 -3.593 1.058 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.994 -0.599 1.093 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.863 -1.909 1.506 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.154 -0.587 2.661 1.00 1.87 H new ATOM 886 N GLN A 58 58.582 -2.321 6.599 1.00 1.09 N ATOM 887 CA GLN A 58 58.705 -1.409 7.774 1.00 1.08 C ATOM 888 C GLN A 58 59.805 -1.906 8.719 1.00 1.04 C ATOM 889 O GLN A 58 60.820 -1.265 8.897 1.00 1.05 O ATOM 890 CB GLN A 58 57.342 -1.464 8.463 1.00 1.15 C ATOM 891 CG GLN A 58 57.051 -0.119 9.132 1.00 1.39 C ATOM 892 CD GLN A 58 58.270 0.322 9.944 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.384 0.003 11.111 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.193 1.048 9.373 1.00 1.88 N ATOM 0 H GLN A 58 57.710 -2.847 6.546 1.00 1.09 H new ATOM 0 HA GLN A 58 58.973 -0.394 7.481 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.564 -1.695 7.735 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.331 -2.261 9.206 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.813 0.631 8.377 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.180 -0.205 9.782 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.098 1.316 8.393 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.009 1.347 9.907 1.00 1.88 H new ATOM 903 N GLU A 59 59.607 -3.045 9.324 1.00 1.07 N ATOM 904 CA GLU A 59 60.638 -3.585 10.258 1.00 1.09 C ATOM 905 C GLU A 59 62.040 -3.408 9.667 1.00 1.07 C ATOM 906 O GLU A 59 62.921 -2.851 10.290 1.00 1.08 O ATOM 907 CB GLU A 59 60.303 -5.070 10.399 1.00 1.17 C ATOM 908 CG GLU A 59 60.751 -5.565 11.775 1.00 1.28 C ATOM 909 CD GLU A 59 60.570 -7.082 11.857 1.00 1.84 C ATOM 910 OE1 GLU A 59 59.741 -7.601 11.126 1.00 2.18 O ATOM 911 OE2 GLU A 59 61.262 -7.700 12.650 1.00 2.48 O ATOM 0 H GLU A 59 58.776 -3.626 9.213 1.00 1.07 H new ATOM 0 HA GLU A 59 60.632 -3.069 11.218 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.231 -5.225 10.276 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.800 -5.642 9.615 1.00 1.17 H new ATOM 0 HG2 GLU A 59 61.795 -5.303 11.945 1.00 1.28 H new ATOM 0 HG3 GLU A 59 60.169 -5.076 12.556 1.00 1.28 H new ATOM 918 N MET A 60 62.253 -3.881 8.470 1.00 1.08 N ATOM 919 CA MET A 60 63.598 -3.746 7.839 1.00 1.09 C ATOM 920 C MET A 60 64.140 -2.326 8.034 1.00 1.10 C ATOM 921 O MET A 60 65.065 -2.102 8.789 1.00 1.47 O ATOM 922 CB MET A 60 63.369 -4.031 6.356 1.00 1.09 C ATOM 923 CG MET A 60 64.011 -5.369 5.987 1.00 1.42 C ATOM 924 SD MET A 60 64.310 -5.423 4.204 1.00 1.89 S ATOM 925 CE MET A 60 66.027 -5.991 4.279 1.00 1.71 C ATOM 0 H MET A 60 61.553 -4.356 7.900 1.00 1.08 H new ATOM 0 HA MET A 60 64.328 -4.425 8.279 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.301 -4.057 6.141 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.797 -3.231 5.751 1.00 1.09 H new ATOM 0 HG2 MET A 60 64.949 -5.496 6.528 1.00 1.42 H new ATOM 0 HG3 MET A 60 63.359 -6.191 6.282 1.00 1.42 H new ATOM 0 HE1 MET A 60 66.475 -5.926 3.288 1.00 1.71 H new ATOM 0 HE2 MET A 60 66.588 -5.364 4.973 1.00 1.71 H new ATOM 0 HE3 MET A 60 66.053 -7.025 4.622 1.00 1.71 H new ATOM 935 N ILE A 61 63.574 -1.368 7.353 1.00 0.91 N ATOM 936 CA ILE A 61 64.057 0.036 7.492 1.00 0.95 C ATOM 937 C ILE A 61 64.244 0.396 8.968 1.00 0.94 C ATOM 938 O ILE A 61 65.201 1.042 9.342 1.00 1.06 O ATOM 939 CB ILE A 61 62.958 0.895 6.866 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.925 0.659 5.354 1.00 1.35 C ATOM 941 CG2 ILE A 61 63.243 2.372 7.144 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.483 0.750 4.854 1.00 1.56 C ATOM 0 H ILE A 61 62.797 -1.497 6.705 1.00 0.91 H new ATOM 0 HA ILE A 61 65.022 0.187 7.008 1.00 0.95 H new ATOM 0 HB ILE A 61 61.995 0.623 7.298 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.544 1.399 4.846 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.341 -0.321 5.119 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.459 2.984 6.698 1.00 1.55 H new ATOM 0 HG22 ILE A 61 63.267 2.542 8.220 1.00 1.55 H new ATOM 0 HG23 ILE A 61 64.206 2.644 6.712 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.460 0.582 3.777 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.877 -0.006 5.352 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.083 1.739 5.075 1.00 1.56 H new ATOM 954 N ASP A 62 63.333 -0.013 9.810 1.00 1.09 N ATOM 955 CA ASP A 62 63.456 0.312 11.261 1.00 1.09 C ATOM 956 C ASP A 62 64.698 -0.355 11.862 1.00 1.11 C ATOM 957 O ASP A 62 65.063 -0.098 12.991 1.00 1.24 O ATOM 958 CB ASP A 62 62.186 -0.250 11.897 1.00 1.22 C ATOM 959 CG ASP A 62 61.701 0.699 12.996 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.401 0.835 13.985 1.00 1.91 O ATOM 961 OD2 ASP A 62 60.636 1.271 12.830 1.00 1.87 O ATOM 0 H ASP A 62 62.509 -0.558 9.556 1.00 1.09 H new ATOM 0 HA ASP A 62 63.564 1.383 11.433 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.411 -0.373 11.140 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.382 -1.237 12.315 1.00 1.22 H new ATOM 966 N GLU A 63 65.349 -1.213 11.123 1.00 1.18 N ATOM 967 CA GLU A 63 66.561 -1.890 11.667 1.00 1.31 C ATOM 968 C GLU A 63 67.826 -1.356 10.988 1.00 1.18 C ATOM 969 O GLU A 63 68.924 -1.529 11.480 1.00 1.41 O ATOM 970 CB GLU A 63 66.364 -3.372 11.347 1.00 1.50 C ATOM 971 CG GLU A 63 65.105 -3.882 12.050 1.00 1.93 C ATOM 972 CD GLU A 63 65.418 -4.152 13.524 1.00 1.91 C ATOM 973 OE1 GLU A 63 66.588 -4.172 13.866 1.00 2.33 O ATOM 974 OE2 GLU A 63 64.481 -4.334 14.283 1.00 2.24 O ATOM 0 H GLU A 63 65.095 -1.473 10.170 1.00 1.18 H new ATOM 0 HA GLU A 63 66.683 -1.715 12.736 1.00 1.31 H new ATOM 0 HB2 GLU A 63 66.275 -3.514 10.270 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.233 -3.944 11.673 1.00 1.50 H new ATOM 0 HG2 GLU A 63 64.305 -3.146 11.966 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.751 -4.794 11.569 1.00 1.93 H new ATOM 981 N VAL A 64 67.687 -0.712 9.862 1.00 0.93 N ATOM 982 CA VAL A 64 68.889 -0.175 9.161 1.00 0.92 C ATOM 983 C VAL A 64 68.886 1.357 9.189 1.00 0.95 C ATOM 984 O VAL A 64 69.896 1.991 8.953 1.00 1.37 O ATOM 985 CB VAL A 64 68.775 -0.688 7.725 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.595 -0.009 7.028 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.066 -0.366 6.968 1.00 1.51 C ATOM 0 H VAL A 64 66.796 -0.534 9.398 1.00 0.93 H new ATOM 0 HA VAL A 64 69.817 -0.495 9.635 1.00 0.92 H new ATOM 0 HB VAL A 64 68.616 -1.766 7.737 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.516 -0.377 6.005 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.675 -0.235 7.567 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.752 1.070 7.015 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.988 -0.731 5.944 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.223 0.713 6.958 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.908 -0.850 7.462 1.00 1.51 H new ATOM 997 N ASP A 65 67.763 1.958 9.477 1.00 0.96 N ATOM 998 CA ASP A 65 67.707 3.449 9.519 1.00 1.02 C ATOM 999 C ASP A 65 68.861 3.998 10.362 1.00 1.06 C ATOM 1000 O ASP A 65 69.272 3.397 11.334 1.00 1.22 O ATOM 1001 CB ASP A 65 66.364 3.779 10.170 1.00 1.24 C ATOM 1002 CG ASP A 65 65.695 4.928 9.413 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.694 4.886 8.194 1.00 2.50 O ATOM 1004 OD2 ASP A 65 65.196 5.830 10.065 1.00 1.96 O ATOM 0 H ASP A 65 66.884 1.483 9.684 1.00 0.96 H new ATOM 0 HA ASP A 65 67.798 3.893 8.528 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.719 2.900 10.162 1.00 1.24 H new ATOM 0 HB3 ASP A 65 66.513 4.056 11.214 1.00 1.24 H new ATOM 1009 N GLU A 66 69.386 5.136 9.998 1.00 1.15 N ATOM 1010 CA GLU A 66 70.512 5.721 10.780 1.00 1.37 C ATOM 1011 C GLU A 66 69.999 6.837 11.695 1.00 1.34 C ATOM 1012 O GLU A 66 70.644 7.211 12.655 1.00 1.62 O ATOM 1013 CB GLU A 66 71.470 6.287 9.732 1.00 1.74 C ATOM 1014 CG GLU A 66 72.438 5.193 9.281 1.00 1.95 C ATOM 1015 CD GLU A 66 73.685 5.834 8.668 1.00 2.73 C ATOM 1016 OE1 GLU A 66 74.392 6.517 9.391 1.00 3.12 O ATOM 1017 OE2 GLU A 66 73.911 5.631 7.487 1.00 3.39 O ATOM 0 H GLU A 66 69.084 5.686 9.194 1.00 1.15 H new ATOM 0 HA GLU A 66 70.996 4.983 11.420 1.00 1.37 H new ATOM 0 HB2 GLU A 66 70.909 6.665 8.878 1.00 1.74 H new ATOM 0 HB3 GLU A 66 72.024 7.129 10.147 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.717 4.568 10.129 1.00 1.95 H new ATOM 0 HG3 GLU A 66 71.954 4.543 8.552 1.00 1.95 H new ATOM 1024 N ASP A 67 68.845 7.372 11.405 1.00 1.42 N ATOM 1025 CA ASP A 67 68.294 8.464 12.259 1.00 1.67 C ATOM 1026 C ASP A 67 66.981 8.019 12.907 1.00 1.70 C ATOM 1027 O ASP A 67 66.501 8.630 13.842 1.00 2.12 O ATOM 1028 CB ASP A 67 68.051 9.632 11.302 1.00 2.50 C ATOM 1029 CG ASP A 67 67.362 9.120 10.035 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.257 8.614 10.148 1.00 3.45 O ATOM 1031 OD2 ASP A 67 67.952 9.243 8.974 1.00 3.83 O ATOM 0 H ASP A 67 68.260 7.101 10.615 1.00 1.42 H new ATOM 0 HA ASP A 67 68.971 8.735 13.069 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.432 10.389 11.785 1.00 2.50 H new ATOM 0 HB3 ASP A 67 68.997 10.109 11.047 1.00 2.50 H new ATOM 1036 N GLY A 68 66.395 6.962 12.417 1.00 1.77 N ATOM 1037 CA GLY A 68 65.113 6.482 13.006 1.00 2.43 C ATOM 1038 C GLY A 68 63.952 7.307 12.446 1.00 2.01 C ATOM 1039 O GLY A 68 62.803 7.073 12.763 1.00 2.65 O ATOM 0 H GLY A 68 66.748 6.410 11.635 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.967 5.427 12.775 1.00 2.43 H new ATOM 0 HA3 GLY A 68 65.144 6.570 14.092 1.00 2.43 H new ATOM 1043 N SER A 69 64.242 8.271 11.614 1.00 1.59 N ATOM 1044 CA SER A 69 63.154 9.109 11.035 1.00 1.99 C ATOM 1045 C SER A 69 62.073 8.219 10.414 1.00 1.42 C ATOM 1046 O SER A 69 60.893 8.436 10.602 1.00 1.97 O ATOM 1047 CB SER A 69 63.837 9.953 9.961 1.00 2.89 C ATOM 1048 OG SER A 69 64.319 9.101 8.931 1.00 3.53 O ATOM 0 H SER A 69 65.185 8.514 11.311 1.00 1.59 H new ATOM 0 HA SER A 69 62.662 9.726 11.787 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.134 10.678 9.550 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.661 10.519 10.396 1.00 2.89 H new ATOM 0 HG SER A 69 65.082 8.584 9.265 1.00 3.53 H new ATOM 1054 N GLY A 70 62.469 7.220 9.674 1.00 1.23 N ATOM 1055 CA GLY A 70 61.465 6.318 9.042 1.00 1.51 C ATOM 1056 C GLY A 70 61.674 6.302 7.526 1.00 1.28 C ATOM 1057 O GLY A 70 61.169 5.445 6.829 1.00 1.42 O ATOM 0 H GLY A 70 63.443 6.989 9.480 1.00 1.23 H new ATOM 0 HA2 GLY A 70 61.563 5.309 9.444 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.456 6.658 9.277 1.00 1.51 H new ATOM 1061 N THR A 71 62.415 7.246 7.010 1.00 1.12 N ATOM 1062 CA THR A 71 62.655 7.284 5.540 1.00 0.98 C ATOM 1063 C THR A 71 63.989 6.613 5.205 1.00 0.88 C ATOM 1064 O THR A 71 64.846 6.456 6.051 1.00 0.92 O ATOM 1065 CB THR A 71 62.701 8.770 5.183 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.462 9.468 6.159 1.00 1.83 O ATOM 1067 CG2 THR A 71 61.278 9.331 5.145 1.00 1.34 C ATOM 0 H THR A 71 62.864 7.991 7.543 1.00 1.12 H new ATOM 0 HA THR A 71 61.882 6.754 4.983 1.00 0.98 H new ATOM 0 HB THR A 71 63.165 8.895 4.205 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.493 10.420 5.930 1.00 1.83 H new ATOM 0 HG21 THR A 71 61.311 10.390 4.890 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.696 8.796 4.395 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.812 9.207 6.122 1.00 1.34 H new ATOM 1075 N VAL A 72 64.172 6.213 3.975 1.00 0.83 N ATOM 1076 CA VAL A 72 65.451 5.550 3.590 1.00 0.76 C ATOM 1077 C VAL A 72 66.287 6.484 2.711 1.00 0.68 C ATOM 1078 O VAL A 72 65.875 6.874 1.636 1.00 0.72 O ATOM 1079 CB VAL A 72 65.039 4.304 2.802 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.197 3.308 2.794 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.816 3.653 3.454 1.00 1.02 C ATOM 0 H VAL A 72 63.492 6.317 3.222 1.00 0.83 H new ATOM 0 HA VAL A 72 66.059 5.298 4.459 1.00 0.76 H new ATOM 0 HB VAL A 72 64.789 4.591 1.781 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.908 2.419 2.234 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.068 3.766 2.324 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.443 3.028 3.818 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.530 2.767 2.887 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.059 3.366 4.477 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.988 4.362 3.463 1.00 1.02 H new ATOM 1091 N ASP A 73 67.458 6.843 3.158 1.00 0.72 N ATOM 1092 CA ASP A 73 68.321 7.747 2.344 1.00 0.76 C ATOM 1093 C ASP A 73 69.357 6.926 1.573 1.00 0.83 C ATOM 1094 O ASP A 73 69.619 5.784 1.894 1.00 1.49 O ATOM 1095 CB ASP A 73 69.010 8.659 3.360 1.00 0.98 C ATOM 1096 CG ASP A 73 68.022 9.722 3.844 1.00 1.30 C ATOM 1097 OD1 ASP A 73 66.911 9.357 4.190 1.00 1.89 O ATOM 1098 OD2 ASP A 73 68.393 10.884 3.861 1.00 1.99 O ATOM 0 H ASP A 73 67.855 6.550 4.051 1.00 0.72 H new ATOM 0 HA ASP A 73 67.750 8.315 1.609 1.00 0.76 H new ATOM 0 HB2 ASP A 73 69.372 8.072 4.204 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.879 9.135 2.906 1.00 0.98 H new ATOM 1103 N PHE A 74 69.946 7.494 0.557 1.00 0.67 N ATOM 1104 CA PHE A 74 70.963 6.736 -0.228 1.00 0.64 C ATOM 1105 C PHE A 74 71.899 5.983 0.721 1.00 0.73 C ATOM 1106 O PHE A 74 72.371 4.906 0.419 1.00 0.87 O ATOM 1107 CB PHE A 74 71.735 7.795 -1.016 1.00 0.79 C ATOM 1108 CG PHE A 74 72.668 7.112 -1.986 1.00 0.86 C ATOM 1109 CD1 PHE A 74 72.154 6.251 -2.964 1.00 1.68 C ATOM 1110 CD2 PHE A 74 74.048 7.336 -1.907 1.00 1.33 C ATOM 1111 CE1 PHE A 74 73.019 5.614 -3.861 1.00 1.78 C ATOM 1112 CE2 PHE A 74 74.913 6.699 -2.805 1.00 1.45 C ATOM 1113 CZ PHE A 74 74.398 5.838 -3.783 1.00 1.20 C ATOM 0 H PHE A 74 69.769 8.446 0.237 1.00 0.67 H new ATOM 0 HA PHE A 74 70.509 5.996 -0.887 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.042 8.442 -1.554 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.301 8.431 -0.335 1.00 0.79 H new ATOM 0 HD1 PHE A 74 71.090 6.079 -3.026 1.00 1.68 H new ATOM 0 HD2 PHE A 74 74.445 8.000 -1.153 1.00 1.33 H new ATOM 0 HE1 PHE A 74 72.622 4.949 -4.614 1.00 1.78 H new ATOM 0 HE2 PHE A 74 75.977 6.871 -2.744 1.00 1.45 H new ATOM 0 HZ PHE A 74 75.065 5.347 -4.476 1.00 1.20 H new ATOM 1123 N ASP A 75 72.165 6.543 1.870 1.00 0.94 N ATOM 1124 CA ASP A 75 73.066 5.861 2.844 1.00 1.11 C ATOM 1125 C ASP A 75 72.355 4.653 3.460 1.00 0.90 C ATOM 1126 O ASP A 75 72.875 3.555 3.477 1.00 0.94 O ATOM 1127 CB ASP A 75 73.363 6.914 3.911 1.00 1.45 C ATOM 1128 CG ASP A 75 74.369 7.926 3.363 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.313 8.204 2.177 1.00 2.78 O ATOM 1130 OD2 ASP A 75 75.179 8.406 4.139 1.00 2.66 O ATOM 0 H ASP A 75 71.797 7.444 2.177 1.00 0.94 H new ATOM 0 HA ASP A 75 73.978 5.488 2.377 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.443 7.421 4.203 1.00 1.45 H new ATOM 0 HB3 ASP A 75 73.762 6.437 4.806 1.00 1.45 H new ATOM 1135 N GLU A 76 71.166 4.847 3.965 1.00 0.81 N ATOM 1136 CA GLU A 76 70.420 3.709 4.576 1.00 0.76 C ATOM 1137 C GLU A 76 69.872 2.794 3.478 1.00 0.62 C ATOM 1138 O GLU A 76 69.963 1.586 3.560 1.00 0.61 O ATOM 1139 CB GLU A 76 69.275 4.357 5.356 1.00 0.93 C ATOM 1140 CG GLU A 76 69.838 5.418 6.304 1.00 1.09 C ATOM 1141 CD GLU A 76 68.685 6.201 6.935 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.583 6.118 6.417 1.00 2.25 O ATOM 1143 OE2 GLU A 76 68.924 6.871 7.926 1.00 1.93 O ATOM 0 H GLU A 76 70.680 5.743 3.981 1.00 0.81 H new ATOM 0 HA GLU A 76 71.052 3.096 5.219 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.563 4.811 4.667 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.732 3.600 5.922 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.439 4.945 7.081 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.497 6.095 5.760 1.00 1.09 H new ATOM 1150 N PHE A 77 69.306 3.364 2.450 1.00 0.59 N ATOM 1151 CA PHE A 77 68.754 2.532 1.344 1.00 0.57 C ATOM 1152 C PHE A 77 69.790 1.494 0.897 1.00 0.59 C ATOM 1153 O PHE A 77 69.456 0.373 0.568 1.00 0.71 O ATOM 1154 CB PHE A 77 68.466 3.522 0.215 1.00 0.62 C ATOM 1155 CG PHE A 77 67.842 2.794 -0.953 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.457 2.589 -0.994 1.00 1.42 C ATOM 1157 CD2 PHE A 77 68.650 2.326 -1.996 1.00 1.51 C ATOM 1158 CE1 PHE A 77 65.882 1.916 -2.078 1.00 1.60 C ATOM 1159 CE2 PHE A 77 68.074 1.654 -3.079 1.00 1.76 C ATOM 1160 CZ PHE A 77 66.690 1.449 -3.121 1.00 1.37 C ATOM 0 H PHE A 77 69.202 4.371 2.328 1.00 0.59 H new ATOM 0 HA PHE A 77 67.862 1.982 1.643 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.796 4.306 0.568 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.389 4.009 -0.099 1.00 0.62 H new ATOM 0 HD1 PHE A 77 65.833 2.950 -0.190 1.00 1.42 H new ATOM 0 HD2 PHE A 77 69.718 2.484 -1.964 1.00 1.51 H new ATOM 0 HE1 PHE A 77 64.814 1.757 -2.110 1.00 1.60 H new ATOM 0 HE2 PHE A 77 68.698 1.293 -3.883 1.00 1.76 H new ATOM 0 HZ PHE A 77 66.246 0.931 -3.958 1.00 1.37 H new ATOM 1170 N LEU A 78 71.044 1.860 0.885 1.00 0.57 N ATOM 1171 CA LEU A 78 72.099 0.893 0.459 1.00 0.62 C ATOM 1172 C LEU A 78 72.342 -0.144 1.559 1.00 0.61 C ATOM 1173 O LEU A 78 72.499 -1.319 1.293 1.00 0.68 O ATOM 1174 CB LEU A 78 73.352 1.740 0.235 1.00 0.66 C ATOM 1175 CG LEU A 78 73.722 1.721 -1.250 1.00 0.73 C ATOM 1176 CD1 LEU A 78 75.007 2.524 -1.467 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.943 0.277 -1.702 1.00 1.34 C ATOM 0 H LEU A 78 71.384 2.784 1.151 1.00 0.57 H new ATOM 0 HA LEU A 78 71.814 0.344 -0.439 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.175 2.764 0.564 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.178 1.352 0.831 1.00 0.66 H new ATOM 0 HG LEU A 78 72.913 2.165 -1.831 1.00 0.73 H new ATOM 0 HD11 LEU A 78 75.270 2.510 -2.525 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.851 3.554 -1.145 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.816 2.081 -0.886 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.207 0.263 -2.760 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.751 -0.167 -1.121 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.029 -0.296 -1.548 1.00 1.34 H new ATOM 1189 N VAL A 79 72.377 0.281 2.792 1.00 0.64 N ATOM 1190 CA VAL A 79 72.613 -0.682 3.906 1.00 0.68 C ATOM 1191 C VAL A 79 71.498 -1.731 3.941 1.00 0.78 C ATOM 1192 O VAL A 79 71.696 -2.845 4.384 1.00 0.92 O ATOM 1193 CB VAL A 79 72.591 0.168 5.176 1.00 0.73 C ATOM 1194 CG1 VAL A 79 73.113 -0.660 6.351 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.483 1.397 4.983 1.00 0.91 C ATOM 0 H VAL A 79 72.253 1.253 3.077 1.00 0.64 H new ATOM 0 HA VAL A 79 73.553 -1.222 3.794 1.00 0.68 H new ATOM 0 HB VAL A 79 71.570 0.489 5.381 1.00 0.73 H new ATOM 0 HG11 VAL A 79 73.098 -0.055 7.258 1.00 1.15 H new ATOM 0 HG12 VAL A 79 72.479 -1.536 6.489 1.00 1.15 H new ATOM 0 HG13 VAL A 79 74.134 -0.980 6.145 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.468 2.004 5.889 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.505 1.077 4.778 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.113 1.987 4.145 1.00 0.91 H new ATOM 1205 N MET A 80 70.329 -1.387 3.476 1.00 0.82 N ATOM 1206 CA MET A 80 69.209 -2.371 3.483 1.00 0.93 C ATOM 1207 C MET A 80 69.531 -3.535 2.542 1.00 0.92 C ATOM 1208 O MET A 80 69.159 -4.666 2.785 1.00 0.99 O ATOM 1209 CB MET A 80 67.991 -1.596 2.981 1.00 1.04 C ATOM 1210 CG MET A 80 67.928 -0.235 3.678 1.00 1.05 C ATOM 1211 SD MET A 80 66.236 0.082 4.235 1.00 1.64 S ATOM 1212 CE MET A 80 65.415 -0.188 2.644 1.00 1.27 C ATOM 0 H MET A 80 70.101 -0.470 3.092 1.00 0.82 H new ATOM 0 HA MET A 80 69.037 -2.796 4.472 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.053 -1.461 1.901 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.080 -2.161 3.180 1.00 1.04 H new ATOM 0 HG2 MET A 80 68.611 -0.218 4.528 1.00 1.05 H new ATOM 0 HG3 MET A 80 68.250 0.551 2.994 1.00 1.05 H new ATOM 0 HE1 MET A 80 64.638 0.563 2.504 1.00 1.27 H new ATOM 0 HE2 MET A 80 66.146 -0.108 1.839 1.00 1.27 H new ATOM 0 HE3 MET A 80 64.967 -1.181 2.630 1.00 1.27 H new ATOM 1222 N MET A 81 70.226 -3.266 1.470 1.00 0.86 N ATOM 1223 CA MET A 81 70.576 -4.357 0.516 1.00 0.88 C ATOM 1224 C MET A 81 71.677 -5.239 1.109 1.00 0.90 C ATOM 1225 O MET A 81 71.505 -6.429 1.286 1.00 1.04 O ATOM 1226 CB MET A 81 71.079 -3.638 -0.738 1.00 0.86 C ATOM 1227 CG MET A 81 69.888 -3.068 -1.511 1.00 0.97 C ATOM 1228 SD MET A 81 70.401 -2.672 -3.201 1.00 1.31 S ATOM 1229 CE MET A 81 68.755 -2.715 -3.952 1.00 0.93 C ATOM 0 H MET A 81 70.566 -2.339 1.214 1.00 0.86 H new ATOM 0 HA MET A 81 69.729 -5.008 0.299 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.764 -2.836 -0.461 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.637 -4.330 -1.368 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.072 -3.790 -1.527 1.00 0.97 H new ATOM 0 HG3 MET A 81 69.513 -2.173 -1.014 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.835 -2.494 -5.016 1.00 0.93 H new ATOM 0 HE2 MET A 81 68.320 -3.705 -3.819 1.00 0.93 H new ATOM 0 HE3 MET A 81 68.117 -1.971 -3.474 1.00 0.93 H new ATOM 1239 N VAL A 82 72.805 -4.663 1.421 1.00 0.81 N ATOM 1240 CA VAL A 82 73.915 -5.468 2.008 1.00 0.87 C ATOM 1241 C VAL A 82 73.414 -6.244 3.229 1.00 0.93 C ATOM 1242 O VAL A 82 73.971 -7.255 3.607 1.00 1.06 O ATOM 1243 CB VAL A 82 74.970 -4.436 2.412 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.300 -3.296 3.180 1.00 1.12 C ATOM 1245 CG2 VAL A 82 76.024 -5.097 3.304 1.00 1.38 C ATOM 0 H VAL A 82 73.007 -3.671 1.295 1.00 0.81 H new ATOM 0 HA VAL A 82 74.313 -6.206 1.311 1.00 0.87 H new ATOM 0 HB VAL A 82 75.449 -4.042 1.516 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.051 -2.561 3.468 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.551 -2.821 2.546 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.819 -3.693 4.074 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.774 -4.359 3.590 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.546 -5.494 4.200 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.504 -5.910 2.759 1.00 1.38 H new ATOM 1255 N ARG A 83 72.360 -5.781 3.845 1.00 0.92 N ATOM 1256 CA ARG A 83 71.820 -6.495 5.038 1.00 1.06 C ATOM 1257 C ARG A 83 70.887 -7.625 4.595 1.00 1.17 C ATOM 1258 O ARG A 83 70.718 -8.611 5.285 1.00 1.35 O ATOM 1259 CB ARG A 83 71.045 -5.434 5.822 1.00 1.12 C ATOM 1260 CG ARG A 83 72.018 -4.628 6.684 1.00 1.21 C ATOM 1261 CD ARG A 83 71.230 -3.748 7.657 1.00 1.42 C ATOM 1262 NE ARG A 83 70.494 -4.704 8.531 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.973 -5.018 9.704 1.00 1.90 C ATOM 1264 NH1 ARG A 83 72.244 -4.863 9.951 1.00 2.73 N ATOM 1265 NH2 ARG A 83 70.180 -5.488 10.627 1.00 1.93 N ATOM 0 H ARG A 83 71.850 -4.940 3.574 1.00 0.92 H new ATOM 0 HA ARG A 83 72.607 -6.948 5.640 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.516 -4.773 5.136 1.00 1.12 H new ATOM 0 HB3 ARG A 83 70.292 -5.909 6.451 1.00 1.12 H new ATOM 0 HG2 ARG A 83 72.675 -5.301 7.236 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.654 -4.009 6.051 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.895 -3.111 8.241 1.00 1.42 H new ATOM 0 HD3 ARG A 83 70.543 -3.089 7.126 1.00 1.42 H new ATOM 0 HE ARG A 83 69.616 -5.113 8.213 1.00 1.54 H new ATOM 0 HH11 ARG A 83 72.863 -4.497 9.228 1.00 2.73 H new ATOM 0 HH12 ARG A 83 72.619 -5.108 10.867 1.00 2.73 H new ATOM 0 HH21 ARG A 83 69.186 -5.610 10.432 1.00 1.93 H new ATOM 0 HH22 ARG A 83 70.554 -5.734 11.544 1.00 1.93 H new ATOM 1279 N CYS A 84 70.283 -7.492 3.446 1.00 1.21 N ATOM 1280 CA CYS A 84 69.365 -8.561 2.957 1.00 1.46 C ATOM 1281 C CYS A 84 70.170 -9.678 2.288 1.00 1.52 C ATOM 1282 O CYS A 84 70.006 -10.843 2.591 1.00 1.97 O ATOM 1283 CB CYS A 84 68.455 -7.871 1.941 1.00 1.72 C ATOM 1284 SG CYS A 84 66.795 -8.586 2.035 1.00 2.58 S ATOM 0 H CYS A 84 70.385 -6.690 2.824 1.00 1.21 H new ATOM 0 HA CYS A 84 68.795 -9.019 3.765 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.413 -6.801 2.142 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.858 -7.991 0.935 1.00 1.72 H new ATOM 0 HG CYS A 84 66.020 -7.998 1.173 1.00 2.58 H new ATOM 1290 N MET A 85 71.040 -9.330 1.380 1.00 1.31 N ATOM 1291 CA MET A 85 71.856 -10.371 0.693 1.00 1.51 C ATOM 1292 C MET A 85 72.995 -10.832 1.605 1.00 1.66 C ATOM 1293 O MET A 85 73.654 -11.820 1.344 1.00 2.46 O ATOM 1294 CB MET A 85 72.411 -9.679 -0.553 1.00 1.47 C ATOM 1295 CG MET A 85 73.474 -8.658 -0.141 1.00 1.57 C ATOM 1296 SD MET A 85 74.345 -8.067 -1.612 1.00 1.89 S ATOM 1297 CE MET A 85 73.505 -6.469 -1.748 1.00 1.57 C ATOM 0 H MET A 85 71.221 -8.371 1.084 1.00 1.31 H new ATOM 0 HA MET A 85 71.273 -11.256 0.440 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.843 -10.417 -1.229 1.00 1.47 H new ATOM 0 HB3 MET A 85 71.606 -9.183 -1.095 1.00 1.47 H new ATOM 0 HG2 MET A 85 73.008 -7.821 0.379 1.00 1.57 H new ATOM 0 HG3 MET A 85 74.180 -9.112 0.555 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.762 -6.002 -2.699 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.427 -6.619 -1.698 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.820 -5.822 -0.929 1.00 1.57 H new