USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=16 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 35 CYS SG : rot 82:sc= 0.145 USER MOD Set 1.2: A 69 SER OG : rot 113:sc= 0.511 USER MOD Set 1.3: A 71 THR OG1 : rot 142:sc= 0.471 USER MOD Set 2.1: A 45 MET CE :methyl 157:sc= -0.158 (180deg=-0.991) USER MOD Set 2.2: A 80 MET CE :methyl 145:sc= -0.843! (180deg=-3.21!) 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= -2.88! K(o=-2.9!,f=-1.2) USER MOD Single : A 13 THR OG1 : rot 141:sc= 0.542 USER MOD Single : A 16 GLN : amide:sc= -0.701 K(o=-0.7,f=-2.7!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.0448 X(o=-0.045,f=-0.16) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0.106 USER MOD Single : A 38 THR OG1 : rot 180:sc= -0.495 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.121) USER MOD Single : A 47 MET CE :methyl -151:sc= -0.836 (180deg=-3.47!) USER MOD Single : A 50 GLN : amide:sc= -0.449 K(o=-0.45,f=-5.4!) USER MOD Single : A 51 ASN : amide:sc= -0.378 K(o=-0.38,f=-3.8!) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0.091 USER MOD Single : A 58 GLN : amide:sc= -6.98! C(o=-7!,f=-12!) USER MOD Single : A 60 MET CE :methyl -174:sc= -2.07 (180deg=-2.62!) USER MOD Single : A 81 MET CE :methyl 175:sc= -6.92! (180deg=-7.06!) USER MOD Single : A 84 CYS SG : rot 180:sc= 0 USER MOD Single : A 85 MET CE :methyl -171:sc= -0.211 (180deg=-0.334) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.740 -2.958 8.490 1.00 1.29 N ATOM 64 CA TYR A 5 77.948 -2.601 7.279 1.00 1.15 C ATOM 65 C TYR A 5 78.606 -1.426 6.552 1.00 1.04 C ATOM 66 O TYR A 5 78.757 -1.436 5.346 1.00 1.02 O ATOM 67 CB TYR A 5 76.571 -2.204 7.810 1.00 1.16 C ATOM 68 CG TYR A 5 75.911 -3.406 8.444 1.00 1.39 C ATOM 69 CD1 TYR A 5 75.363 -4.410 7.637 1.00 1.89 C ATOM 70 CD2 TYR A 5 75.852 -3.517 9.838 1.00 1.97 C ATOM 71 CE1 TYR A 5 74.754 -5.525 8.225 1.00 2.12 C ATOM 72 CE2 TYR A 5 75.243 -4.632 10.426 1.00 2.21 C ATOM 73 CZ TYR A 5 74.694 -5.636 9.620 1.00 1.97 C ATOM 74 OH TYR A 5 74.093 -6.734 10.199 1.00 2.28 O ATOM 0 HA TYR A 5 77.885 -3.422 6.565 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.669 -1.401 8.541 1.00 1.16 H new ATOM 0 HB3 TYR A 5 75.952 -1.822 6.998 1.00 1.16 H new ATOM 0 HD1 TYR A 5 75.410 -4.324 6.561 1.00 1.89 H new ATOM 0 HD2 TYR A 5 76.276 -2.743 10.460 1.00 1.97 H new ATOM 0 HE1 TYR A 5 74.330 -6.300 7.603 1.00 2.12 H new ATOM 0 HE2 TYR A 5 75.197 -4.717 11.502 1.00 2.21 H new ATOM 0 HH TYR A 5 74.138 -6.655 11.175 1.00 2.28 H new ATOM 84 N LYS A 6 79.002 -0.416 7.276 1.00 1.08 N ATOM 85 CA LYS A 6 79.657 0.755 6.626 1.00 1.15 C ATOM 86 C LYS A 6 80.712 0.273 5.627 1.00 1.34 C ATOM 87 O LYS A 6 81.044 0.956 4.679 1.00 1.48 O ATOM 88 CB LYS A 6 80.312 1.527 7.771 1.00 1.28 C ATOM 89 CG LYS A 6 79.666 2.909 7.893 1.00 1.93 C ATOM 90 CD LYS A 6 80.625 3.971 7.351 1.00 2.17 C ATOM 91 CE LYS A 6 79.824 5.088 6.680 1.00 3.13 C ATOM 92 NZ LYS A 6 79.736 6.166 7.704 1.00 3.45 N ATOM 0 H LYS A 6 78.901 -0.350 8.289 1.00 1.08 H new ATOM 0 HA LYS A 6 78.951 1.374 6.072 1.00 1.15 H new ATOM 0 HB2 LYS A 6 80.199 0.977 8.705 1.00 1.28 H new ATOM 0 HB3 LYS A 6 81.382 1.629 7.589 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.728 2.934 7.338 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.426 3.119 8.935 1.00 1.93 H new ATOM 0 HD2 LYS A 6 81.229 4.379 8.162 1.00 2.17 H new ATOM 0 HD3 LYS A 6 81.314 3.523 6.635 1.00 2.17 H new ATOM 0 HE2 LYS A 6 80.320 5.441 5.776 1.00 3.13 H new ATOM 0 HE3 LYS A 6 78.833 4.741 6.385 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 79.200 6.969 7.318 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 79.253 5.802 8.550 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 80.694 6.481 7.960 1.00 3.45 H new ATOM 106 N ALA A 7 81.239 -0.903 5.836 1.00 1.45 N ATOM 107 CA ALA A 7 82.271 -1.437 4.901 1.00 1.74 C ATOM 108 C ALA A 7 81.602 -2.040 3.663 1.00 1.74 C ATOM 109 O ALA A 7 81.934 -1.708 2.543 1.00 1.92 O ATOM 110 CB ALA A 7 83.000 -2.522 5.697 1.00 1.95 C ATOM 0 H ALA A 7 81.000 -1.517 6.614 1.00 1.45 H new ATOM 0 HA ALA A 7 82.951 -0.661 4.549 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.779 -2.967 5.077 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.451 -2.080 6.585 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.290 -3.293 5.996 1.00 1.95 H new ATOM 116 N ALA A 8 80.661 -2.923 3.858 1.00 1.60 N ATOM 117 CA ALA A 8 79.971 -3.546 2.692 1.00 1.68 C ATOM 118 C ALA A 8 79.349 -2.466 1.804 1.00 1.49 C ATOM 119 O ALA A 8 79.245 -2.622 0.603 1.00 1.62 O ATOM 120 CB ALA A 8 78.883 -4.430 3.303 1.00 1.71 C ATOM 0 H ALA A 8 80.340 -3.240 4.773 1.00 1.60 H new ATOM 0 HA ALA A 8 80.656 -4.116 2.064 1.00 1.68 H new ATOM 0 HB1 ALA A 8 78.327 -4.926 2.507 1.00 1.71 H new ATOM 0 HB2 ALA A 8 79.343 -5.180 3.947 1.00 1.71 H new ATOM 0 HB3 ALA A 8 78.202 -3.815 3.892 1.00 1.71 H new ATOM 126 N VAL A 9 78.935 -1.372 2.381 1.00 1.25 N ATOM 127 CA VAL A 9 78.320 -0.285 1.565 1.00 1.20 C ATOM 128 C VAL A 9 79.399 0.455 0.767 1.00 1.40 C ATOM 129 O VAL A 9 79.211 0.790 -0.385 1.00 1.41 O ATOM 130 CB VAL A 9 77.668 0.653 2.580 1.00 1.13 C ATOM 131 CG1 VAL A 9 77.130 1.890 1.860 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.513 -0.075 3.272 1.00 1.52 C ATOM 0 H VAL A 9 78.995 -1.183 3.381 1.00 1.25 H new ATOM 0 HA VAL A 9 77.599 -0.670 0.843 1.00 1.20 H new ATOM 0 HB VAL A 9 78.406 0.958 3.322 1.00 1.13 H new ATOM 0 HG11 VAL A 9 76.665 2.559 2.584 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.951 2.407 1.363 1.00 1.83 H new ATOM 0 HG13 VAL A 9 76.390 1.587 1.119 1.00 1.83 H new ATOM 0 HG21 VAL A 9 76.045 0.591 3.997 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.776 -0.377 2.528 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.894 -0.958 3.784 1.00 1.52 H new ATOM 142 N GLU A 10 80.526 0.712 1.372 1.00 1.64 N ATOM 143 CA GLU A 10 81.616 1.431 0.651 1.00 1.94 C ATOM 144 C GLU A 10 82.379 0.460 -0.258 1.00 1.97 C ATOM 145 O GLU A 10 82.924 0.845 -1.272 1.00 2.19 O ATOM 146 CB GLU A 10 82.528 1.967 1.757 1.00 2.23 C ATOM 147 CG GLU A 10 83.897 2.319 1.173 1.00 2.75 C ATOM 148 CD GLU A 10 84.520 3.460 1.979 1.00 3.11 C ATOM 149 OE1 GLU A 10 83.947 4.537 1.984 1.00 3.35 O ATOM 150 OE2 GLU A 10 85.560 3.237 2.577 1.00 3.61 O ATOM 0 H GLU A 10 80.740 0.455 2.336 1.00 1.64 H new ATOM 0 HA GLU A 10 81.238 2.229 0.012 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.080 2.849 2.215 1.00 2.23 H new ATOM 0 HB3 GLU A 10 82.639 1.221 2.544 1.00 2.23 H new ATOM 0 HG2 GLU A 10 84.549 1.446 1.196 1.00 2.75 H new ATOM 0 HG3 GLU A 10 83.794 2.612 0.128 1.00 2.75 H new ATOM 157 N GLN A 11 82.423 -0.792 0.101 1.00 1.87 N ATOM 158 CA GLN A 11 83.155 -1.784 -0.738 1.00 2.00 C ATOM 159 C GLN A 11 82.525 -1.878 -2.131 1.00 1.46 C ATOM 160 O GLN A 11 83.185 -2.208 -3.098 1.00 1.69 O ATOM 161 CB GLN A 11 83.012 -3.110 0.009 1.00 2.54 C ATOM 162 CG GLN A 11 84.374 -3.533 0.560 1.00 3.27 C ATOM 163 CD GLN A 11 84.760 -2.621 1.726 1.00 3.83 C ATOM 164 OE1 GLN A 11 85.357 -1.580 1.525 1.00 4.41 O ATOM 165 NE2 GLN A 11 84.445 -2.967 2.944 1.00 3.95 N ATOM 0 H GLN A 11 81.984 -1.173 0.939 1.00 1.87 H new ATOM 0 HA GLN A 11 84.199 -1.508 -0.887 1.00 2.00 H new ATOM 0 HB2 GLN A 11 82.295 -3.006 0.823 1.00 2.54 H new ATOM 0 HB3 GLN A 11 82.624 -3.877 -0.661 1.00 2.54 H new ATOM 0 HG2 GLN A 11 84.337 -4.570 0.893 1.00 3.27 H new ATOM 0 HG3 GLN A 11 85.129 -3.477 -0.224 1.00 3.27 H new ATOM 0 HE21 GLN A 11 83.945 -3.840 3.113 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.699 -2.365 3.727 1.00 3.95 H new ATOM 174 N LEU A 12 81.257 -1.595 -2.245 1.00 1.14 N ATOM 175 CA LEU A 12 80.594 -1.673 -3.579 1.00 1.23 C ATOM 176 C LEU A 12 81.492 -1.051 -4.654 1.00 1.75 C ATOM 177 O LEU A 12 82.378 -0.272 -4.361 1.00 2.52 O ATOM 178 CB LEU A 12 79.301 -0.870 -3.429 1.00 1.10 C ATOM 179 CG LEU A 12 78.301 -1.669 -2.593 1.00 1.16 C ATOM 180 CD1 LEU A 12 77.149 -0.757 -2.166 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.750 -2.827 -3.427 1.00 1.62 C ATOM 0 H LEU A 12 80.651 -1.313 -1.474 1.00 1.14 H new ATOM 0 HA LEU A 12 80.400 -2.702 -3.883 1.00 1.23 H new ATOM 0 HB2 LEU A 12 79.508 0.088 -2.951 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.879 -0.652 -4.410 1.00 1.10 H new ATOM 0 HG LEU A 12 78.801 -2.063 -1.708 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.436 -1.326 -1.570 1.00 1.74 H new ATOM 0 HD12 LEU A 12 77.540 0.069 -1.572 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.649 -0.363 -3.051 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.037 -3.397 -2.832 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.250 -2.433 -4.312 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.570 -3.477 -3.733 1.00 1.62 H new ATOM 193 N THR A 13 81.271 -1.393 -5.893 1.00 1.74 N ATOM 194 CA THR A 13 82.112 -0.824 -6.986 1.00 2.37 C ATOM 195 C THR A 13 81.390 0.341 -7.667 1.00 2.28 C ATOM 196 O THR A 13 80.269 0.673 -7.332 1.00 1.84 O ATOM 197 CB THR A 13 82.315 -1.975 -7.973 1.00 2.87 C ATOM 198 OG1 THR A 13 81.371 -3.005 -7.699 1.00 2.80 O ATOM 199 CG2 THR A 13 83.737 -2.522 -7.834 1.00 3.47 C ATOM 0 H THR A 13 80.545 -2.042 -6.197 1.00 1.74 H new ATOM 0 HA THR A 13 83.058 -0.434 -6.611 1.00 2.37 H new ATOM 0 HB THR A 13 82.168 -1.615 -8.991 1.00 2.87 H new ATOM 0 HG1 THR A 13 81.042 -3.380 -8.542 1.00 2.80 H new ATOM 0 HG21 THR A 13 83.882 -3.342 -8.537 1.00 3.47 H new ATOM 0 HG22 THR A 13 84.454 -1.730 -8.048 1.00 3.47 H new ATOM 0 HG23 THR A 13 83.890 -2.885 -6.817 1.00 3.47 H new ATOM 207 N GLU A 14 82.023 0.961 -8.624 1.00 2.79 N ATOM 208 CA GLU A 14 81.376 2.102 -9.332 1.00 2.85 C ATOM 209 C GLU A 14 80.141 1.617 -10.096 1.00 2.54 C ATOM 210 O GLU A 14 79.079 2.202 -10.013 1.00 2.21 O ATOM 211 CB GLU A 14 82.440 2.618 -10.301 1.00 3.57 C ATOM 212 CG GLU A 14 83.161 3.815 -9.679 1.00 3.91 C ATOM 213 CD GLU A 14 84.333 3.322 -8.828 1.00 4.24 C ATOM 214 OE1 GLU A 14 85.138 2.565 -9.345 1.00 4.48 O ATOM 215 OE2 GLU A 14 84.406 3.711 -7.673 1.00 4.66 O ATOM 0 H GLU A 14 82.962 0.727 -8.947 1.00 2.79 H new ATOM 0 HA GLU A 14 81.039 2.879 -8.646 1.00 2.85 H new ATOM 0 HB2 GLU A 14 83.155 1.827 -10.527 1.00 3.57 H new ATOM 0 HB3 GLU A 14 81.977 2.909 -11.244 1.00 3.57 H new ATOM 0 HG2 GLU A 14 83.522 4.482 -10.462 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.469 4.390 -9.064 1.00 3.91 H new ATOM 222 N GLU A 15 80.270 0.551 -10.837 1.00 2.73 N ATOM 223 CA GLU A 15 79.102 0.029 -11.603 1.00 2.59 C ATOM 224 C GLU A 15 77.865 -0.032 -10.701 1.00 2.19 C ATOM 225 O GLU A 15 76.744 0.013 -11.166 1.00 2.08 O ATOM 226 CB GLU A 15 79.512 -1.376 -12.050 1.00 3.01 C ATOM 227 CG GLU A 15 80.184 -2.110 -10.888 1.00 3.67 C ATOM 228 CD GLU A 15 79.564 -3.501 -10.734 1.00 4.32 C ATOM 229 OE1 GLU A 15 78.469 -3.698 -11.233 1.00 4.51 O ATOM 230 OE2 GLU A 15 80.197 -4.344 -10.122 1.00 4.98 O ATOM 0 H GLU A 15 81.133 0.019 -10.945 1.00 2.73 H new ATOM 0 HA GLU A 15 78.847 0.665 -12.451 1.00 2.59 H new ATOM 0 HB2 GLU A 15 78.636 -1.931 -12.386 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.195 -1.314 -12.897 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.255 -2.196 -11.070 1.00 3.67 H new ATOM 0 HG3 GLU A 15 80.062 -1.542 -9.966 1.00 3.67 H new ATOM 237 N GLN A 16 78.063 -0.127 -9.415 1.00 2.04 N ATOM 238 CA GLN A 16 76.898 -0.182 -8.482 1.00 1.73 C ATOM 239 C GLN A 16 76.458 1.236 -8.127 1.00 1.35 C ATOM 240 O GLN A 16 75.379 1.675 -8.476 1.00 1.17 O ATOM 241 CB GLN A 16 77.408 -0.898 -7.228 1.00 1.74 C ATOM 242 CG GLN A 16 78.235 -2.123 -7.621 1.00 2.16 C ATOM 243 CD GLN A 16 77.303 -3.237 -8.098 1.00 2.30 C ATOM 244 OE1 GLN A 16 76.100 -3.071 -8.121 1.00 3.06 O ATOM 245 NE2 GLN A 16 77.811 -4.376 -8.484 1.00 2.19 N ATOM 0 H GLN A 16 78.979 -0.169 -8.969 1.00 2.04 H new ATOM 0 HA GLN A 16 76.045 -0.697 -8.923 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.015 -0.216 -6.632 1.00 1.74 H new ATOM 0 HB3 GLN A 16 76.566 -1.202 -6.606 1.00 1.74 H new ATOM 0 HG2 GLN A 16 78.940 -1.861 -8.410 1.00 2.16 H new ATOM 0 HG3 GLN A 16 78.823 -2.466 -6.770 1.00 2.16 H new ATOM 0 HE21 GLN A 16 78.821 -4.516 -8.465 1.00 2.19 H new ATOM 0 HE22 GLN A 16 77.198 -5.125 -8.805 1.00 2.19 H new ATOM 254 N LYS A 17 77.293 1.951 -7.430 1.00 1.41 N ATOM 255 CA LYS A 17 76.943 3.347 -7.037 1.00 1.21 C ATOM 256 C LYS A 17 76.371 4.108 -8.237 1.00 1.08 C ATOM 257 O LYS A 17 75.608 5.041 -8.085 1.00 0.97 O ATOM 258 CB LYS A 17 78.264 3.972 -6.587 1.00 1.52 C ATOM 259 CG LYS A 17 78.576 3.529 -5.156 1.00 2.28 C ATOM 260 CD LYS A 17 80.001 2.974 -5.092 1.00 2.64 C ATOM 261 CE LYS A 17 80.779 3.693 -3.987 1.00 2.74 C ATOM 262 NZ LYS A 17 81.902 4.374 -4.690 1.00 2.91 N ATOM 0 H LYS A 17 78.208 1.629 -7.113 1.00 1.41 H new ATOM 0 HA LYS A 17 76.187 3.378 -6.252 1.00 1.21 H new ATOM 0 HB2 LYS A 17 79.069 3.669 -7.257 1.00 1.52 H new ATOM 0 HB3 LYS A 17 78.200 5.059 -6.637 1.00 1.52 H new ATOM 0 HG2 LYS A 17 78.472 4.372 -4.472 1.00 2.28 H new ATOM 0 HG3 LYS A 17 77.864 2.769 -4.836 1.00 2.28 H new ATOM 0 HD2 LYS A 17 79.977 1.902 -4.896 1.00 2.64 H new ATOM 0 HD3 LYS A 17 80.500 3.112 -6.051 1.00 2.64 H new ATOM 0 HE2 LYS A 17 80.148 4.411 -3.462 1.00 2.74 H new ATOM 0 HE3 LYS A 17 81.149 2.989 -3.242 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 82.483 4.890 -3.998 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 82.489 3.665 -5.175 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 81.520 5.043 -5.388 1.00 2.91 H new ATOM 276 N ASN A 18 76.735 3.718 -9.428 1.00 1.19 N ATOM 277 CA ASN A 18 76.213 4.420 -10.634 1.00 1.13 C ATOM 278 C ASN A 18 74.706 4.185 -10.775 1.00 0.92 C ATOM 279 O ASN A 18 73.938 5.111 -10.943 1.00 0.77 O ATOM 280 CB ASN A 18 76.966 3.800 -11.810 1.00 1.38 C ATOM 281 CG ASN A 18 78.131 4.710 -12.207 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.943 5.886 -12.446 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.334 4.211 -12.290 1.00 2.51 N ATOM 0 H ASN A 18 77.371 2.944 -9.618 1.00 1.19 H new ATOM 0 HA ASN A 18 76.360 5.499 -10.579 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.339 2.813 -11.537 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.292 3.664 -12.656 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.117 4.809 -12.556 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.491 3.223 -12.089 1.00 2.51 H new ATOM 290 N GLU A 19 74.276 2.954 -10.710 1.00 1.02 N ATOM 291 CA GLU A 19 72.818 2.664 -10.842 1.00 0.98 C ATOM 292 C GLU A 19 72.104 2.904 -9.508 1.00 0.83 C ATOM 293 O GLU A 19 70.943 3.260 -9.470 1.00 0.82 O ATOM 294 CB GLU A 19 72.741 1.188 -11.232 1.00 1.25 C ATOM 295 CG GLU A 19 73.229 1.014 -12.671 1.00 1.54 C ATOM 296 CD GLU A 19 72.077 0.514 -13.545 1.00 2.01 C ATOM 297 OE1 GLU A 19 71.665 -0.618 -13.358 1.00 2.60 O ATOM 298 OE2 GLU A 19 71.625 1.274 -14.386 1.00 2.48 O ATOM 0 H GLU A 19 74.870 2.137 -10.571 1.00 1.02 H new ATOM 0 HA GLU A 19 72.336 3.307 -11.579 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.351 0.590 -10.555 1.00 1.25 H new ATOM 0 HB3 GLU A 19 71.716 0.829 -11.139 1.00 1.25 H new ATOM 0 HG2 GLU A 19 73.606 1.962 -13.055 1.00 1.54 H new ATOM 0 HG3 GLU A 19 74.057 0.306 -12.702 1.00 1.54 H new ATOM 305 N PHE A 20 72.790 2.712 -8.414 1.00 0.83 N ATOM 306 CA PHE A 20 72.149 2.930 -7.084 1.00 0.78 C ATOM 307 C PHE A 20 71.769 4.403 -6.915 1.00 0.69 C ATOM 308 O PHE A 20 70.782 4.731 -6.285 1.00 0.74 O ATOM 309 CB PHE A 20 73.217 2.531 -6.061 1.00 0.94 C ATOM 310 CG PHE A 20 73.349 1.023 -5.999 1.00 1.20 C ATOM 311 CD1 PHE A 20 72.582 0.203 -6.840 1.00 2.07 C ATOM 312 CD2 PHE A 20 74.248 0.444 -5.093 1.00 1.96 C ATOM 313 CE1 PHE A 20 72.715 -1.189 -6.774 1.00 2.93 C ATOM 314 CE2 PHE A 20 74.379 -0.949 -5.028 1.00 2.88 C ATOM 315 CZ PHE A 20 73.613 -1.765 -5.868 1.00 3.19 C ATOM 0 H PHE A 20 73.765 2.414 -8.383 1.00 0.83 H new ATOM 0 HA PHE A 20 71.233 2.351 -6.966 1.00 0.78 H new ATOM 0 HB2 PHE A 20 74.174 2.976 -6.333 1.00 0.94 H new ATOM 0 HB3 PHE A 20 72.952 2.920 -5.078 1.00 0.94 H new ATOM 0 HD1 PHE A 20 71.888 0.646 -7.539 1.00 2.07 H new ATOM 0 HD2 PHE A 20 74.840 1.072 -4.444 1.00 1.96 H new ATOM 0 HE1 PHE A 20 72.124 -1.819 -7.423 1.00 2.93 H new ATOM 0 HE2 PHE A 20 75.072 -1.394 -4.329 1.00 2.88 H new ATOM 0 HZ PHE A 20 73.715 -2.839 -5.817 1.00 3.19 H new ATOM 325 N LYS A 21 72.542 5.294 -7.473 1.00 0.73 N ATOM 326 CA LYS A 21 72.220 6.744 -7.341 1.00 0.83 C ATOM 327 C LYS A 21 71.044 7.108 -8.252 1.00 0.81 C ATOM 328 O LYS A 21 70.209 7.921 -7.907 1.00 0.97 O ATOM 329 CB LYS A 21 73.488 7.476 -7.785 1.00 1.00 C ATOM 330 CG LYS A 21 73.218 8.981 -7.828 1.00 1.37 C ATOM 331 CD LYS A 21 73.972 9.669 -6.688 1.00 1.81 C ATOM 332 CE LYS A 21 74.585 10.976 -7.197 1.00 2.52 C ATOM 333 NZ LYS A 21 73.930 12.047 -6.394 1.00 3.32 N ATOM 0 H LYS A 21 73.381 5.082 -8.013 1.00 0.73 H new ATOM 0 HA LYS A 21 71.931 7.012 -6.325 1.00 0.83 H new ATOM 0 HB2 LYS A 21 74.305 7.262 -7.096 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.799 7.123 -8.768 1.00 1.00 H new ATOM 0 HG2 LYS A 21 73.535 9.391 -8.787 1.00 1.37 H new ATOM 0 HG3 LYS A 21 72.149 9.172 -7.738 1.00 1.37 H new ATOM 0 HD2 LYS A 21 73.294 9.872 -5.859 1.00 1.81 H new ATOM 0 HD3 LYS A 21 74.754 9.012 -6.307 1.00 1.81 H new ATOM 0 HE2 LYS A 21 75.666 10.985 -7.059 1.00 2.52 H new ATOM 0 HE3 LYS A 21 74.398 11.111 -8.262 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 74.299 12.975 -6.686 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 72.902 12.019 -6.550 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 74.131 11.896 -5.385 1.00 3.32 H new ATOM 347 N ALA A 22 70.971 6.512 -9.411 1.00 0.78 N ATOM 348 CA ALA A 22 69.847 6.826 -10.340 1.00 0.87 C ATOM 349 C ALA A 22 68.528 6.292 -9.775 1.00 0.81 C ATOM 350 O ALA A 22 67.636 7.046 -9.439 1.00 0.83 O ATOM 351 CB ALA A 22 70.200 6.111 -11.644 1.00 0.97 C ATOM 0 H ALA A 22 71.639 5.822 -9.755 1.00 0.78 H new ATOM 0 HA ALA A 22 69.719 7.899 -10.485 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.419 6.293 -12.382 1.00 0.97 H new ATOM 0 HB2 ALA A 22 71.150 6.489 -12.021 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.283 5.040 -11.461 1.00 0.97 H new ATOM 357 N ALA A 23 68.397 4.998 -9.667 1.00 0.80 N ATOM 358 CA ALA A 23 67.135 4.420 -9.122 1.00 0.81 C ATOM 359 C ALA A 23 66.772 5.103 -7.800 1.00 0.74 C ATOM 360 O ALA A 23 65.622 5.374 -7.525 1.00 0.77 O ATOM 361 CB ALA A 23 67.443 2.939 -8.894 1.00 0.89 C ATOM 0 H ALA A 23 69.108 4.316 -9.932 1.00 0.80 H new ATOM 0 HA ALA A 23 66.290 4.560 -9.796 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.560 2.441 -8.492 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.721 2.475 -9.840 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.267 2.843 -8.187 1.00 0.89 H new ATOM 367 N PHE A 24 67.749 5.386 -6.982 1.00 0.71 N ATOM 368 CA PHE A 24 67.461 6.053 -5.681 1.00 0.72 C ATOM 369 C PHE A 24 66.537 7.257 -5.899 1.00 0.71 C ATOM 370 O PHE A 24 65.518 7.394 -5.252 1.00 0.73 O ATOM 371 CB PHE A 24 68.830 6.504 -5.160 1.00 0.82 C ATOM 372 CG PHE A 24 68.651 7.580 -4.114 1.00 1.04 C ATOM 373 CD1 PHE A 24 68.589 8.924 -4.498 1.00 1.81 C ATOM 374 CD2 PHE A 24 68.547 7.231 -2.763 1.00 1.51 C ATOM 375 CE1 PHE A 24 68.423 9.921 -3.529 1.00 2.09 C ATOM 376 CE2 PHE A 24 68.381 8.229 -1.794 1.00 1.88 C ATOM 377 CZ PHE A 24 68.319 9.573 -2.177 1.00 1.85 C ATOM 0 H PHE A 24 68.733 5.184 -7.158 1.00 0.71 H new ATOM 0 HA PHE A 24 66.956 5.393 -4.976 1.00 0.72 H new ATOM 0 HB2 PHE A 24 69.365 5.655 -4.734 1.00 0.82 H new ATOM 0 HB3 PHE A 24 69.436 6.882 -5.983 1.00 0.82 H new ATOM 0 HD1 PHE A 24 68.669 9.192 -5.541 1.00 1.81 H new ATOM 0 HD2 PHE A 24 68.595 6.193 -2.468 1.00 1.51 H new ATOM 0 HE1 PHE A 24 68.375 10.959 -3.825 1.00 2.09 H new ATOM 0 HE2 PHE A 24 68.301 7.961 -0.751 1.00 1.88 H new ATOM 0 HZ PHE A 24 68.191 10.342 -1.430 1.00 1.85 H new ATOM 387 N ASP A 25 66.887 8.129 -6.804 1.00 0.81 N ATOM 388 CA ASP A 25 66.032 9.323 -7.061 1.00 0.97 C ATOM 389 C ASP A 25 64.705 8.901 -7.698 1.00 1.04 C ATOM 390 O ASP A 25 63.791 9.691 -7.832 1.00 1.23 O ATOM 391 CB ASP A 25 66.839 10.187 -8.031 1.00 1.18 C ATOM 392 CG ASP A 25 67.556 11.295 -7.255 1.00 1.57 C ATOM 393 OD1 ASP A 25 68.579 11.006 -6.658 1.00 2.18 O ATOM 394 OD2 ASP A 25 67.068 12.413 -7.273 1.00 1.98 O ATOM 0 H ASP A 25 67.728 8.067 -7.377 1.00 0.81 H new ATOM 0 HA ASP A 25 65.787 9.858 -6.143 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.565 9.573 -8.563 1.00 1.18 H new ATOM 0 HB3 ASP A 25 66.179 10.623 -8.781 1.00 1.18 H new ATOM 399 N ILE A 26 64.591 7.662 -8.092 1.00 0.99 N ATOM 400 CA ILE A 26 63.324 7.194 -8.720 1.00 1.18 C ATOM 401 C ILE A 26 62.361 6.670 -7.652 1.00 1.09 C ATOM 402 O ILE A 26 61.169 6.575 -7.871 1.00 1.23 O ATOM 403 CB ILE A 26 63.749 6.072 -9.659 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.725 6.638 -10.697 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.513 5.505 -10.356 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.802 5.704 -11.904 1.00 1.61 C ATOM 0 H ILE A 26 65.320 6.954 -8.006 1.00 0.99 H new ATOM 0 HA ILE A 26 62.801 7.993 -9.246 1.00 1.18 H new ATOM 0 HB ILE A 26 64.238 5.275 -9.098 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.399 7.629 -11.013 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.714 6.755 -10.253 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.811 4.702 -11.029 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.821 5.115 -9.609 1.00 1.60 H new ATOM 0 HG23 ILE A 26 62.023 6.294 -10.927 1.00 1.60 H new ATOM 0 HD11 ILE A 26 65.497 6.113 -12.637 1.00 1.61 H new ATOM 0 HD12 ILE A 26 65.150 4.722 -11.583 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.814 5.610 -12.355 1.00 1.61 H new ATOM 418 N PHE A 27 62.866 6.325 -6.498 1.00 0.94 N ATOM 419 CA PHE A 27 61.976 5.805 -5.422 1.00 0.95 C ATOM 420 C PHE A 27 61.499 6.953 -4.527 1.00 0.79 C ATOM 421 O PHE A 27 60.696 6.765 -3.635 1.00 0.87 O ATOM 422 CB PHE A 27 62.848 4.831 -4.629 1.00 1.05 C ATOM 423 CG PHE A 27 63.500 3.851 -5.574 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.766 3.306 -6.635 1.00 1.97 C ATOM 425 CD2 PHE A 27 64.838 3.485 -5.389 1.00 1.67 C ATOM 426 CE1 PHE A 27 63.371 2.395 -7.510 1.00 2.24 C ATOM 427 CE2 PHE A 27 65.443 2.575 -6.265 1.00 1.91 C ATOM 428 CZ PHE A 27 64.710 2.030 -7.325 1.00 1.91 C ATOM 0 H PHE A 27 63.855 6.381 -6.255 1.00 0.94 H new ATOM 0 HA PHE A 27 61.083 5.323 -5.819 1.00 0.95 H new ATOM 0 HB2 PHE A 27 63.610 5.378 -4.074 1.00 1.05 H new ATOM 0 HB3 PHE A 27 62.242 4.297 -3.897 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.733 3.588 -6.778 1.00 1.97 H new ATOM 0 HD2 PHE A 27 65.404 3.904 -4.571 1.00 1.67 H new ATOM 0 HE1 PHE A 27 62.805 1.974 -8.328 1.00 2.24 H new ATOM 0 HE2 PHE A 27 66.476 2.294 -6.122 1.00 1.91 H new ATOM 0 HZ PHE A 27 65.177 1.328 -8.000 1.00 1.91 H new ATOM 438 N VAL A 28 61.993 8.140 -4.752 1.00 0.76 N ATOM 439 CA VAL A 28 61.574 9.295 -3.915 1.00 0.78 C ATOM 440 C VAL A 28 60.553 10.156 -4.664 1.00 0.97 C ATOM 441 O VAL A 28 60.198 11.234 -4.230 1.00 1.39 O ATOM 442 CB VAL A 28 62.860 10.079 -3.677 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.841 9.223 -2.875 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.489 10.449 -5.023 1.00 1.34 C ATOM 0 H VAL A 28 62.671 8.358 -5.482 1.00 0.76 H new ATOM 0 HA VAL A 28 61.098 8.984 -2.985 1.00 0.78 H new ATOM 0 HB VAL A 28 62.632 10.987 -3.120 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.760 9.785 -2.706 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.395 8.960 -1.916 1.00 1.33 H new ATOM 0 HG13 VAL A 28 64.069 8.314 -3.431 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.408 11.009 -4.853 1.00 1.34 H new ATOM 0 HG22 VAL A 28 63.716 9.540 -5.581 1.00 1.34 H new ATOM 0 HG23 VAL A 28 62.791 11.061 -5.595 1.00 1.34 H new ATOM 454 N LEU A 29 60.081 9.693 -5.788 1.00 1.11 N ATOM 455 CA LEU A 29 59.086 10.490 -6.562 1.00 1.39 C ATOM 456 C LEU A 29 57.895 10.860 -5.674 1.00 1.56 C ATOM 457 O LEU A 29 57.261 11.880 -5.861 1.00 1.98 O ATOM 458 CB LEU A 29 58.645 9.574 -7.703 1.00 1.45 C ATOM 459 CG LEU A 29 59.476 9.881 -8.951 1.00 1.71 C ATOM 460 CD1 LEU A 29 59.291 11.350 -9.336 1.00 2.28 C ATOM 461 CD2 LEU A 29 60.955 9.615 -8.656 1.00 2.41 C ATOM 0 H LEU A 29 60.340 8.799 -6.204 1.00 1.11 H new ATOM 0 HA LEU A 29 59.505 11.426 -6.932 1.00 1.39 H new ATOM 0 HB2 LEU A 29 58.772 8.530 -7.416 1.00 1.45 H new ATOM 0 HB3 LEU A 29 57.585 9.720 -7.913 1.00 1.45 H new ATOM 0 HG LEU A 29 59.148 9.244 -9.773 1.00 1.71 H new ATOM 0 HD11 LEU A 29 59.882 11.570 -10.225 1.00 2.28 H new ATOM 0 HD12 LEU A 29 58.238 11.542 -9.544 1.00 2.28 H new ATOM 0 HD13 LEU A 29 59.620 11.986 -8.514 1.00 2.28 H new ATOM 0 HD21 LEU A 29 61.548 9.833 -9.544 1.00 2.41 H new ATOM 0 HD22 LEU A 29 61.283 10.253 -7.835 1.00 2.41 H new ATOM 0 HD23 LEU A 29 61.088 8.569 -8.379 1.00 2.41 H new ATOM 473 N GLY A 30 57.585 10.042 -4.706 1.00 1.92 N ATOM 474 CA GLY A 30 56.435 10.350 -3.808 1.00 2.16 C ATOM 475 C GLY A 30 56.949 10.992 -2.517 1.00 1.95 C ATOM 476 O GLY A 30 56.200 11.227 -1.590 1.00 2.01 O ATOM 0 H GLY A 30 58.078 9.174 -4.498 1.00 1.92 H new ATOM 0 HA2 GLY A 30 55.740 11.023 -4.309 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.885 9.437 -3.578 1.00 2.16 H new ATOM 480 N ALA A 31 58.222 11.278 -2.448 1.00 1.94 N ATOM 481 CA ALA A 31 58.781 11.903 -1.215 1.00 1.87 C ATOM 482 C ALA A 31 58.555 13.417 -1.239 1.00 2.03 C ATOM 483 O ALA A 31 58.018 13.959 -2.184 1.00 2.28 O ATOM 484 CB ALA A 31 60.276 11.583 -1.251 1.00 1.50 C ATOM 0 H ALA A 31 58.898 11.106 -3.192 1.00 1.94 H new ATOM 0 HA ALA A 31 58.305 11.526 -0.310 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.761 12.011 -0.373 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.417 10.502 -1.253 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.717 12.008 -2.152 1.00 1.50 H new ATOM 490 N GLU A 32 58.962 14.103 -0.206 1.00 2.22 N ATOM 491 CA GLU A 32 58.770 15.582 -0.170 1.00 2.52 C ATOM 492 C GLU A 32 60.063 16.293 -0.576 1.00 2.19 C ATOM 493 O GLU A 32 60.052 17.223 -1.359 1.00 2.44 O ATOM 494 CB GLU A 32 58.418 15.900 1.284 1.00 3.02 C ATOM 495 CG GLU A 32 57.376 14.900 1.789 1.00 3.65 C ATOM 496 CD GLU A 32 56.151 15.657 2.308 1.00 4.03 C ATOM 497 OE1 GLU A 32 56.339 16.633 3.014 1.00 4.40 O ATOM 498 OE2 GLU A 32 55.048 15.247 1.988 1.00 4.34 O ATOM 0 H GLU A 32 59.419 13.704 0.614 1.00 2.22 H new ATOM 0 HA GLU A 32 57.994 15.915 -0.860 1.00 2.52 H new ATOM 0 HB2 GLU A 32 59.313 15.853 1.904 1.00 3.02 H new ATOM 0 HB3 GLU A 32 58.030 16.916 1.361 1.00 3.02 H new ATOM 0 HG2 GLU A 32 57.085 14.224 0.985 1.00 3.65 H new ATOM 0 HG3 GLU A 32 57.801 14.286 2.583 1.00 3.65 H new ATOM 505 N ASP A 33 61.179 15.863 -0.052 1.00 1.88 N ATOM 506 CA ASP A 33 62.471 16.515 -0.409 1.00 1.82 C ATOM 507 C ASP A 33 63.316 15.573 -1.271 1.00 1.49 C ATOM 508 O ASP A 33 64.126 16.005 -2.067 1.00 1.70 O ATOM 509 CB ASP A 33 63.164 16.787 0.928 1.00 2.02 C ATOM 510 CG ASP A 33 63.114 15.529 1.799 1.00 2.43 C ATOM 511 OD1 ASP A 33 63.411 14.465 1.284 1.00 2.79 O ATOM 512 OD2 ASP A 33 62.781 15.653 2.965 1.00 2.98 O ATOM 0 H ASP A 33 61.252 15.088 0.608 1.00 1.88 H new ATOM 0 HA ASP A 33 62.327 17.430 -0.984 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.199 17.083 0.759 1.00 2.02 H new ATOM 0 HB3 ASP A 33 62.675 17.616 1.440 1.00 2.02 H new ATOM 517 N GLY A 34 63.133 14.290 -1.120 1.00 1.25 N ATOM 518 CA GLY A 34 63.925 13.323 -1.932 1.00 1.06 C ATOM 519 C GLY A 34 64.237 12.081 -1.096 1.00 0.97 C ATOM 520 O GLY A 34 65.331 11.552 -1.138 1.00 1.19 O ATOM 0 H GLY A 34 62.469 13.869 -0.470 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.367 13.041 -2.825 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.851 13.789 -2.268 1.00 1.06 H new ATOM 524 N CYS A 35 63.286 11.608 -0.339 1.00 0.83 N ATOM 525 CA CYS A 35 63.530 10.396 0.495 1.00 0.79 C ATOM 526 C CYS A 35 62.753 9.204 -0.073 1.00 0.72 C ATOM 527 O CYS A 35 61.925 9.353 -0.949 1.00 0.75 O ATOM 528 CB CYS A 35 63.015 10.760 1.888 1.00 0.83 C ATOM 529 SG CYS A 35 64.318 11.611 2.810 1.00 1.87 S ATOM 0 H CYS A 35 62.351 12.008 -0.261 1.00 0.83 H new ATOM 0 HA CYS A 35 64.582 10.111 0.515 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.136 11.399 1.807 1.00 0.83 H new ATOM 0 HB3 CYS A 35 62.707 9.860 2.420 1.00 0.83 H new ATOM 0 HG CYS A 35 64.338 12.867 2.474 1.00 1.87 H new ATOM 535 N ILE A 36 63.014 8.023 0.418 1.00 0.68 N ATOM 536 CA ILE A 36 62.290 6.823 -0.101 1.00 0.69 C ATOM 537 C ILE A 36 61.391 6.243 0.995 1.00 0.78 C ATOM 538 O ILE A 36 61.616 5.153 1.484 1.00 0.91 O ATOM 539 CB ILE A 36 63.373 5.804 -0.496 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.689 6.516 -0.840 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.903 5.018 -1.722 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.783 5.474 -1.081 1.00 0.76 C ATOM 0 H ILE A 36 63.695 7.835 1.154 1.00 0.68 H new ATOM 0 HA ILE A 36 61.656 7.074 -0.951 1.00 0.69 H new ATOM 0 HB ILE A 36 63.542 5.133 0.346 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.559 7.135 -1.728 1.00 0.65 H new ATOM 0 HG13 ILE A 36 64.978 7.182 -0.027 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.668 4.295 -2.005 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.977 4.494 -1.485 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.729 5.705 -2.550 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.718 5.978 -1.325 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.919 4.874 -0.181 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.493 4.827 -1.908 1.00 0.76 H new ATOM 554 N SER A 37 60.374 6.963 1.386 1.00 0.79 N ATOM 555 CA SER A 37 59.463 6.453 2.453 1.00 0.91 C ATOM 556 C SER A 37 59.148 4.973 2.221 1.00 0.85 C ATOM 557 O SER A 37 59.235 4.475 1.116 1.00 0.92 O ATOM 558 CB SER A 37 58.194 7.296 2.327 1.00 1.09 C ATOM 559 OG SER A 37 58.552 8.655 2.112 1.00 1.94 O ATOM 0 H SER A 37 60.134 7.882 1.013 1.00 0.79 H new ATOM 0 HA SER A 37 59.908 6.530 3.445 1.00 0.91 H new ATOM 0 HB2 SER A 37 57.584 6.934 1.500 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.592 7.205 3.231 1.00 1.09 H new ATOM 0 HG SER A 37 57.740 9.198 2.029 1.00 1.94 H new ATOM 565 N THR A 38 58.780 4.266 3.255 1.00 0.88 N ATOM 566 CA THR A 38 58.456 2.819 3.094 1.00 1.02 C ATOM 567 C THR A 38 57.342 2.638 2.061 1.00 1.13 C ATOM 568 O THR A 38 57.156 1.568 1.515 1.00 1.48 O ATOM 569 CB THR A 38 57.990 2.360 4.476 1.00 1.12 C ATOM 570 OG1 THR A 38 57.954 0.940 4.515 1.00 1.47 O ATOM 571 CG2 THR A 38 56.594 2.916 4.750 1.00 1.25 C ATOM 0 H THR A 38 58.690 4.628 4.204 1.00 0.88 H new ATOM 0 HA THR A 38 59.310 2.241 2.741 1.00 1.02 H new ATOM 0 HB THR A 38 58.681 2.725 5.235 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.657 0.645 5.401 1.00 1.47 H new ATOM 0 HG21 THR A 38 56.259 2.590 5.735 1.00 1.25 H new ATOM 0 HG22 THR A 38 56.624 4.005 4.719 1.00 1.25 H new ATOM 0 HG23 THR A 38 55.901 2.550 3.992 1.00 1.25 H new ATOM 579 N LYS A 39 56.598 3.674 1.788 1.00 1.09 N ATOM 580 CA LYS A 39 55.497 3.561 0.790 1.00 1.33 C ATOM 581 C LYS A 39 56.076 3.347 -0.611 1.00 1.20 C ATOM 582 O LYS A 39 55.545 2.594 -1.404 1.00 1.45 O ATOM 583 CB LYS A 39 54.755 4.896 0.868 1.00 1.57 C ATOM 584 CG LYS A 39 53.317 4.715 0.380 1.00 2.27 C ATOM 585 CD LYS A 39 52.495 5.954 0.743 1.00 2.86 C ATOM 586 CE LYS A 39 51.348 5.553 1.675 1.00 3.52 C ATOM 587 NZ LYS A 39 50.287 6.572 1.439 1.00 4.37 N ATOM 0 H LYS A 39 56.705 4.595 2.213 1.00 1.09 H new ATOM 0 HA LYS A 39 54.838 2.717 0.993 1.00 1.33 H new ATOM 0 HB2 LYS A 39 54.758 5.265 1.894 1.00 1.57 H new ATOM 0 HB3 LYS A 39 55.265 5.643 0.259 1.00 1.57 H new ATOM 0 HG2 LYS A 39 53.305 4.561 -0.699 1.00 2.27 H new ATOM 0 HG3 LYS A 39 52.877 3.827 0.834 1.00 2.27 H new ATOM 0 HD2 LYS A 39 53.130 6.695 1.229 1.00 2.86 H new ATOM 0 HD3 LYS A 39 52.098 6.417 -0.160 1.00 2.86 H new ATOM 0 HE2 LYS A 39 50.988 4.549 1.449 1.00 3.52 H new ATOM 0 HE3 LYS A 39 51.668 5.550 2.717 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 49.466 6.365 2.043 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 50.656 7.517 1.668 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 49.997 6.547 0.440 1.00 4.37 H new ATOM 601 N GLU A 40 57.162 4.001 -0.921 1.00 0.96 N ATOM 602 CA GLU A 40 57.776 3.832 -2.270 1.00 0.95 C ATOM 603 C GLU A 40 58.953 2.854 -2.194 1.00 0.84 C ATOM 604 O GLU A 40 59.962 3.031 -2.848 1.00 0.95 O ATOM 605 CB GLU A 40 58.262 5.226 -2.666 1.00 1.08 C ATOM 606 CG GLU A 40 58.140 5.398 -4.182 1.00 1.33 C ATOM 607 CD GLU A 40 56.920 6.261 -4.503 1.00 1.85 C ATOM 608 OE1 GLU A 40 57.015 7.468 -4.347 1.00 1.99 O ATOM 609 OE2 GLU A 40 55.910 5.702 -4.898 1.00 2.70 O ATOM 0 H GLU A 40 57.651 4.645 -0.299 1.00 0.96 H new ATOM 0 HA GLU A 40 57.071 3.428 -2.996 1.00 0.95 H new ATOM 0 HB2 GLU A 40 57.673 5.987 -2.154 1.00 1.08 H new ATOM 0 HB3 GLU A 40 59.298 5.363 -2.356 1.00 1.08 H new ATOM 0 HG2 GLU A 40 59.042 5.863 -4.579 1.00 1.33 H new ATOM 0 HG3 GLU A 40 58.046 4.424 -4.662 1.00 1.33 H new ATOM 616 N LEU A 41 58.831 1.825 -1.401 1.00 0.81 N ATOM 617 CA LEU A 41 59.941 0.838 -1.283 1.00 0.75 C ATOM 618 C LEU A 41 59.456 -0.546 -1.720 1.00 0.77 C ATOM 619 O LEU A 41 60.125 -1.248 -2.454 1.00 0.77 O ATOM 620 CB LEU A 41 60.314 0.835 0.201 1.00 0.82 C ATOM 621 CG LEU A 41 61.716 0.249 0.382 1.00 0.89 C ATOM 622 CD1 LEU A 41 61.690 -1.245 0.061 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.694 0.957 -0.560 1.00 1.20 C ATOM 0 H LEU A 41 58.010 1.625 -0.829 1.00 0.81 H new ATOM 0 HA LEU A 41 60.793 1.092 -1.913 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.281 1.850 0.596 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.589 0.249 0.766 1.00 0.82 H new ATOM 0 HG LEU A 41 62.038 0.394 1.413 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.689 -1.662 0.190 1.00 1.10 H new ATOM 0 HD12 LEU A 41 60.996 -1.750 0.733 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.366 -1.390 -0.970 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.692 0.539 -0.430 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.373 0.815 -1.592 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.714 2.022 -0.330 1.00 1.20 H new ATOM 635 N GLY A 42 58.294 -0.943 -1.278 1.00 0.88 N ATOM 636 CA GLY A 42 57.765 -2.280 -1.672 1.00 1.02 C ATOM 637 C GLY A 42 57.767 -2.396 -3.196 1.00 0.99 C ATOM 638 O GLY A 42 58.493 -3.186 -3.766 1.00 1.11 O ATOM 0 H GLY A 42 57.689 -0.400 -0.662 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.377 -3.069 -1.235 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.754 -2.411 -1.287 1.00 1.02 H new ATOM 642 N LYS A 43 56.963 -1.613 -3.863 1.00 0.91 N ATOM 643 CA LYS A 43 56.924 -1.679 -5.351 1.00 1.00 C ATOM 644 C LYS A 43 58.329 -1.468 -5.921 1.00 0.84 C ATOM 645 O LYS A 43 58.654 -1.945 -6.990 1.00 0.89 O ATOM 646 CB LYS A 43 55.996 -0.539 -5.774 1.00 1.12 C ATOM 647 CG LYS A 43 54.548 -0.910 -5.446 1.00 1.32 C ATOM 648 CD LYS A 43 53.598 0.054 -6.159 1.00 1.85 C ATOM 649 CE LYS A 43 52.909 -0.671 -7.317 1.00 2.24 C ATOM 650 NZ LYS A 43 53.809 -0.471 -8.486 1.00 2.80 N ATOM 0 H LYS A 43 56.332 -0.931 -3.442 1.00 0.91 H new ATOM 0 HA LYS A 43 56.573 -2.645 -5.715 1.00 1.00 H new ATOM 0 HB2 LYS A 43 56.273 0.380 -5.257 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.101 -0.348 -6.842 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.345 -1.934 -5.758 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.386 -0.867 -4.369 1.00 1.32 H new ATOM 0 HD2 LYS A 43 52.854 0.432 -5.458 1.00 1.85 H new ATOM 0 HD3 LYS A 43 54.151 0.916 -6.533 1.00 1.85 H new ATOM 0 HE2 LYS A 43 52.777 -1.730 -7.097 1.00 2.24 H new ATOM 0 HE3 LYS A 43 51.918 -0.259 -7.507 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 53.336 -0.805 -9.350 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 54.033 0.540 -8.583 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 54.688 -1.008 -8.343 1.00 2.80 H new ATOM 664 N VAL A 44 59.165 -0.760 -5.212 1.00 0.75 N ATOM 665 CA VAL A 44 60.551 -0.519 -5.707 1.00 0.68 C ATOM 666 C VAL A 44 61.388 -1.792 -5.567 1.00 0.68 C ATOM 667 O VAL A 44 61.991 -2.257 -6.514 1.00 0.76 O ATOM 668 CB VAL A 44 61.104 0.586 -4.808 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.616 0.703 -5.010 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.437 1.915 -5.166 1.00 1.70 C ATOM 0 H VAL A 44 58.948 -0.337 -4.310 1.00 0.75 H new ATOM 0 HA VAL A 44 60.572 -0.237 -6.760 1.00 0.68 H new ATOM 0 HB VAL A 44 60.896 0.343 -3.766 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.009 1.492 -4.368 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.092 -0.244 -4.754 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.826 0.945 -6.052 1.00 1.10 H new ATOM 0 HG21 VAL A 44 60.831 2.704 -4.525 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.644 2.157 -6.208 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.360 1.833 -5.020 1.00 1.70 H new ATOM 680 N MET A 45 61.428 -2.359 -4.392 1.00 0.79 N ATOM 681 CA MET A 45 62.227 -3.603 -4.195 1.00 0.99 C ATOM 682 C MET A 45 61.992 -4.568 -5.359 1.00 1.03 C ATOM 683 O MET A 45 62.886 -5.274 -5.782 1.00 1.16 O ATOM 684 CB MET A 45 61.711 -4.201 -2.886 1.00 1.26 C ATOM 685 CG MET A 45 62.517 -3.637 -1.714 1.00 1.54 C ATOM 686 SD MET A 45 63.878 -4.764 -1.319 1.00 2.11 S ATOM 687 CE MET A 45 65.232 -3.639 -1.740 1.00 1.74 C ATOM 0 H MET A 45 60.944 -2.016 -3.562 1.00 0.79 H new ATOM 0 HA MET A 45 63.299 -3.407 -4.157 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.654 -3.968 -2.759 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.797 -5.287 -2.911 1.00 1.26 H new ATOM 0 HG2 MET A 45 62.909 -2.652 -1.969 1.00 1.54 H new ATOM 0 HG3 MET A 45 61.873 -3.509 -0.844 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.135 -3.943 -1.212 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.412 -3.672 -2.815 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.965 -2.623 -1.448 1.00 1.74 H new ATOM 697 N ARG A 46 60.797 -4.600 -5.885 1.00 1.05 N ATOM 698 CA ARG A 46 60.512 -5.517 -7.026 1.00 1.22 C ATOM 699 C ARG A 46 61.395 -5.147 -8.219 1.00 1.26 C ATOM 700 O ARG A 46 61.806 -5.994 -8.988 1.00 1.51 O ATOM 701 CB ARG A 46 59.038 -5.290 -7.360 1.00 1.28 C ATOM 702 CG ARG A 46 58.168 -6.178 -6.469 1.00 1.46 C ATOM 703 CD ARG A 46 57.099 -6.867 -7.321 1.00 1.98 C ATOM 704 NE ARG A 46 55.852 -6.788 -6.511 1.00 2.34 N ATOM 705 CZ ARG A 46 54.966 -5.863 -6.763 1.00 2.82 C ATOM 706 NH1 ARG A 46 54.110 -6.026 -7.736 1.00 3.26 N ATOM 707 NH2 ARG A 46 54.938 -4.774 -6.045 1.00 3.34 N ATOM 0 H ARG A 46 60.008 -4.033 -5.575 1.00 1.05 H new ATOM 0 HA ARG A 46 60.715 -6.560 -6.784 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.778 -4.242 -7.211 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.853 -5.518 -8.410 1.00 1.28 H new ATOM 0 HG2 ARG A 46 58.785 -6.924 -5.968 1.00 1.46 H new ATOM 0 HG3 ARG A 46 57.697 -5.579 -5.690 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.978 -6.368 -8.282 1.00 1.98 H new ATOM 0 HD3 ARG A 46 57.368 -7.902 -7.531 1.00 1.98 H new ATOM 0 HE ARG A 46 55.690 -7.457 -5.759 1.00 2.34 H new ATOM 0 HH11 ARG A 46 54.134 -6.876 -8.299 1.00 3.26 H new ATOM 0 HH12 ARG A 46 53.418 -5.303 -7.933 1.00 3.26 H new ATOM 0 HH21 ARG A 46 55.608 -4.646 -5.287 1.00 3.34 H new ATOM 0 HH22 ARG A 46 54.246 -4.051 -6.242 1.00 3.34 H new ATOM 721 N MET A 47 61.689 -3.886 -8.377 1.00 1.11 N ATOM 722 CA MET A 47 62.547 -3.456 -9.518 1.00 1.26 C ATOM 723 C MET A 47 64.014 -3.778 -9.224 1.00 1.19 C ATOM 724 O MET A 47 64.720 -4.314 -10.056 1.00 1.31 O ATOM 725 CB MET A 47 62.339 -1.945 -9.620 1.00 1.28 C ATOM 726 CG MET A 47 61.028 -1.660 -10.354 1.00 1.46 C ATOM 727 SD MET A 47 61.355 -0.599 -11.784 1.00 1.99 S ATOM 728 CE MET A 47 62.445 0.581 -10.952 1.00 2.19 C ATOM 0 H MET A 47 61.372 -3.134 -7.765 1.00 1.11 H new ATOM 0 HA MET A 47 62.290 -3.966 -10.446 1.00 1.26 H new ATOM 0 HB2 MET A 47 62.314 -1.502 -8.624 1.00 1.28 H new ATOM 0 HB3 MET A 47 63.173 -1.487 -10.152 1.00 1.28 H new ATOM 0 HG2 MET A 47 60.570 -2.594 -10.678 1.00 1.46 H new ATOM 0 HG3 MET A 47 60.321 -1.175 -9.682 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.364 1.555 -11.435 1.00 2.19 H new ATOM 0 HE2 MET A 47 62.154 0.670 -9.905 1.00 2.19 H new ATOM 0 HE3 MET A 47 63.475 0.230 -11.013 1.00 2.19 H new ATOM 738 N LEU A 48 64.478 -3.460 -8.045 1.00 1.09 N ATOM 739 CA LEU A 48 65.899 -3.753 -7.702 1.00 1.18 C ATOM 740 C LEU A 48 66.181 -5.249 -7.866 1.00 1.51 C ATOM 741 O LEU A 48 67.308 -5.661 -8.058 1.00 1.89 O ATOM 742 CB LEU A 48 66.048 -3.337 -6.237 1.00 1.18 C ATOM 743 CG LEU A 48 65.864 -1.823 -6.110 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.747 -1.445 -4.633 1.00 2.05 C ATOM 745 CD2 LEU A 48 67.070 -1.109 -6.724 1.00 1.70 C ATOM 0 H LEU A 48 63.936 -3.011 -7.307 1.00 1.09 H new ATOM 0 HA LEU A 48 66.599 -3.223 -8.348 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.310 -3.855 -5.625 1.00 1.18 H new ATOM 0 HB3 LEU A 48 67.031 -3.626 -5.865 1.00 1.18 H new ATOM 0 HG LEU A 48 64.957 -1.523 -6.635 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.616 -0.367 -4.543 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.888 -1.953 -4.194 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.653 -1.746 -4.108 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.939 -0.031 -6.634 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.977 -1.410 -6.199 1.00 1.70 H new ATOM 0 HD23 LEU A 48 67.154 -1.377 -7.777 1.00 1.70 H new ATOM 757 N GLY A 49 65.165 -6.065 -7.792 1.00 1.56 N ATOM 758 CA GLY A 49 65.375 -7.533 -7.946 1.00 1.97 C ATOM 759 C GLY A 49 64.948 -8.251 -6.665 1.00 1.69 C ATOM 760 O GLY A 49 65.316 -9.384 -6.426 1.00 1.87 O ATOM 0 H GLY A 49 64.199 -5.779 -7.632 1.00 1.56 H new ATOM 0 HA2 GLY A 49 64.799 -7.906 -8.793 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.424 -7.740 -8.158 1.00 1.97 H new ATOM 764 N GLN A 50 64.175 -7.604 -5.836 1.00 1.38 N ATOM 765 CA GLN A 50 63.729 -8.256 -4.572 1.00 1.26 C ATOM 766 C GLN A 50 62.207 -8.432 -4.571 1.00 1.19 C ATOM 767 O GLN A 50 61.520 -7.990 -5.470 1.00 1.25 O ATOM 768 CB GLN A 50 64.153 -7.298 -3.458 1.00 1.39 C ATOM 769 CG GLN A 50 65.583 -7.626 -3.021 1.00 1.69 C ATOM 770 CD GLN A 50 66.554 -6.633 -3.661 1.00 2.12 C ATOM 771 OE1 GLN A 50 66.167 -5.836 -4.493 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.810 -6.646 -3.306 1.00 2.76 N ATOM 0 H GLN A 50 63.833 -6.654 -5.979 1.00 1.38 H new ATOM 0 HA GLN A 50 64.165 -9.247 -4.448 1.00 1.26 H new ATOM 0 HB2 GLN A 50 64.096 -6.267 -3.808 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.473 -7.385 -2.610 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.662 -7.579 -1.935 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.840 -8.643 -3.316 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.136 -7.314 -2.608 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.466 -5.988 -3.727 1.00 2.76 H new ATOM 781 N ASN A 51 61.679 -9.072 -3.566 1.00 1.22 N ATOM 782 CA ASN A 51 60.203 -9.277 -3.500 1.00 1.29 C ATOM 783 C ASN A 51 59.754 -9.368 -2.038 1.00 1.25 C ATOM 784 O ASN A 51 59.225 -10.376 -1.612 1.00 1.41 O ATOM 785 CB ASN A 51 59.952 -10.600 -4.225 1.00 1.54 C ATOM 786 CG ASN A 51 59.201 -10.331 -5.531 1.00 1.88 C ATOM 787 OD1 ASN A 51 58.474 -9.364 -5.639 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.348 -11.151 -6.535 1.00 2.57 N ATOM 0 H ASN A 51 62.206 -9.463 -2.785 1.00 1.22 H new ATOM 0 HA ASN A 51 59.648 -8.456 -3.955 1.00 1.29 H new ATOM 0 HB2 ASN A 51 60.899 -11.098 -4.433 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.372 -11.270 -3.591 1.00 1.54 H new ATOM 0 HD21 ASN A 51 58.853 -10.980 -7.410 1.00 2.57 H new ATOM 0 HD22 ASN A 51 59.958 -11.963 -6.445 1.00 2.57 H new ATOM 795 N PRO A 52 59.989 -8.305 -1.320 1.00 1.15 N ATOM 796 CA PRO A 52 59.613 -8.254 0.116 1.00 1.20 C ATOM 797 C PRO A 52 58.095 -8.139 0.273 1.00 1.33 C ATOM 798 O PRO A 52 57.383 -7.834 -0.664 1.00 1.45 O ATOM 799 CB PRO A 52 60.311 -6.994 0.622 1.00 1.19 C ATOM 800 CG PRO A 52 60.489 -6.135 -0.589 1.00 1.20 C ATOM 801 CD PRO A 52 60.620 -7.060 -1.772 1.00 1.14 C ATOM 0 HA PRO A 52 59.904 -9.149 0.666 1.00 1.20 H new ATOM 0 HB2 PRO A 52 59.712 -6.489 1.379 1.00 1.19 H new ATOM 0 HB3 PRO A 52 61.271 -7.232 1.081 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.638 -5.466 -0.715 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.375 -5.508 -0.490 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.120 -6.656 -2.652 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.664 -7.217 -2.042 1.00 1.14 H new ATOM 809 N THR A 53 57.595 -8.378 1.455 1.00 1.39 N ATOM 810 CA THR A 53 56.125 -8.282 1.679 1.00 1.58 C ATOM 811 C THR A 53 55.765 -6.890 2.206 1.00 1.47 C ATOM 812 O THR A 53 56.634 -6.088 2.484 1.00 1.27 O ATOM 813 CB THR A 53 55.811 -9.353 2.726 1.00 1.77 C ATOM 814 OG1 THR A 53 57.002 -9.699 3.417 1.00 1.69 O ATOM 815 CG2 THR A 53 55.240 -10.593 2.036 1.00 1.97 C ATOM 0 H THR A 53 58.142 -8.636 2.276 1.00 1.39 H new ATOM 0 HA THR A 53 55.555 -8.433 0.762 1.00 1.58 H new ATOM 0 HB THR A 53 55.078 -8.966 3.434 1.00 1.77 H new ATOM 0 HG1 THR A 53 56.803 -10.384 4.089 1.00 1.69 H new ATOM 0 HG21 THR A 53 55.017 -11.355 2.783 1.00 1.97 H new ATOM 0 HG22 THR A 53 54.326 -10.326 1.506 1.00 1.97 H new ATOM 0 HG23 THR A 53 55.970 -10.983 1.327 1.00 1.97 H new ATOM 823 N PRO A 54 54.489 -6.651 2.323 1.00 1.64 N ATOM 824 CA PRO A 54 54.002 -5.343 2.821 1.00 1.63 C ATOM 825 C PRO A 54 54.239 -5.220 4.330 1.00 1.55 C ATOM 826 O PRO A 54 54.383 -4.136 4.859 1.00 1.47 O ATOM 827 CB PRO A 54 52.509 -5.375 2.508 1.00 1.92 C ATOM 828 CG PRO A 54 52.154 -6.827 2.452 1.00 2.08 C ATOM 829 CD PRO A 54 53.388 -7.569 2.007 1.00 1.93 C ATOM 0 HA PRO A 54 54.512 -4.495 2.364 1.00 1.63 H new ATOM 0 HB2 PRO A 54 51.934 -4.858 3.276 1.00 1.92 H new ATOM 0 HB3 PRO A 54 52.294 -4.880 1.561 1.00 1.92 H new ATOM 0 HG2 PRO A 54 51.823 -7.180 3.429 1.00 2.08 H new ATOM 0 HG3 PRO A 54 51.332 -6.996 1.757 1.00 2.08 H new ATOM 0 HD2 PRO A 54 53.495 -8.517 2.534 1.00 1.93 H new ATOM 0 HD3 PRO A 54 53.353 -7.799 0.942 1.00 1.93 H new ATOM 837 N GLU A 55 54.278 -6.324 5.025 1.00 1.61 N ATOM 838 CA GLU A 55 54.501 -6.271 6.498 1.00 1.58 C ATOM 839 C GLU A 55 55.997 -6.180 6.813 1.00 1.42 C ATOM 840 O GLU A 55 56.395 -5.665 7.840 1.00 1.36 O ATOM 841 CB GLU A 55 53.917 -7.581 7.030 1.00 1.74 C ATOM 842 CG GLU A 55 52.417 -7.625 6.737 1.00 2.16 C ATOM 843 CD GLU A 55 51.641 -7.184 7.980 1.00 2.56 C ATOM 844 OE1 GLU A 55 52.142 -6.332 8.695 1.00 2.83 O ATOM 845 OE2 GLU A 55 50.561 -7.708 8.197 1.00 3.10 O ATOM 0 H GLU A 55 54.165 -7.260 4.637 1.00 1.61 H new ATOM 0 HA GLU A 55 54.034 -5.398 6.954 1.00 1.58 H new ATOM 0 HB2 GLU A 55 54.415 -8.430 6.562 1.00 1.74 H new ATOM 0 HB3 GLU A 55 54.092 -7.660 8.103 1.00 1.74 H new ATOM 0 HG2 GLU A 55 52.180 -6.972 5.897 1.00 2.16 H new ATOM 0 HG3 GLU A 55 52.121 -8.634 6.450 1.00 2.16 H new ATOM 852 N GLU A 56 56.830 -6.678 5.941 1.00 1.38 N ATOM 853 CA GLU A 56 58.299 -6.621 6.197 1.00 1.26 C ATOM 854 C GLU A 56 58.847 -5.235 5.842 1.00 1.14 C ATOM 855 O GLU A 56 59.834 -4.788 6.393 1.00 1.07 O ATOM 856 CB GLU A 56 58.900 -7.685 5.278 1.00 1.32 C ATOM 857 CG GLU A 56 58.927 -9.032 6.004 1.00 2.10 C ATOM 858 CD GLU A 56 60.297 -9.236 6.653 1.00 2.79 C ATOM 859 OE1 GLU A 56 60.921 -8.246 6.998 1.00 3.18 O ATOM 860 OE2 GLU A 56 60.700 -10.378 6.793 1.00 3.40 O ATOM 0 H GLU A 56 56.559 -7.121 5.063 1.00 1.38 H new ATOM 0 HA GLU A 56 58.543 -6.799 7.244 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.312 -7.765 4.364 1.00 1.32 H new ATOM 0 HB3 GLU A 56 59.910 -7.398 4.984 1.00 1.32 H new ATOM 0 HG2 GLU A 56 58.145 -9.064 6.763 1.00 2.10 H new ATOM 0 HG3 GLU A 56 58.722 -9.840 5.301 1.00 2.10 H new ATOM 867 N LEU A 57 58.217 -4.554 4.925 1.00 1.17 N ATOM 868 CA LEU A 57 58.704 -3.200 4.532 1.00 1.13 C ATOM 869 C LEU A 57 59.100 -2.394 5.773 1.00 1.06 C ATOM 870 O LEU A 57 60.264 -2.247 6.084 1.00 1.02 O ATOM 871 CB LEU A 57 57.518 -2.545 3.823 1.00 1.24 C ATOM 872 CG LEU A 57 57.554 -2.902 2.336 1.00 1.41 C ATOM 873 CD1 LEU A 57 56.178 -2.653 1.717 1.00 1.93 C ATOM 874 CD2 LEU A 57 58.595 -2.029 1.630 1.00 1.87 C ATOM 0 H LEU A 57 57.385 -4.876 4.430 1.00 1.17 H new ATOM 0 HA LEU A 57 59.586 -3.249 3.894 1.00 1.13 H new ATOM 0 HB2 LEU A 57 56.582 -2.884 4.267 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.557 -1.463 3.949 1.00 1.24 H new ATOM 0 HG LEU A 57 57.819 -3.953 2.220 1.00 1.41 H new ATOM 0 HD11 LEU A 57 56.204 -2.908 0.657 1.00 1.93 H new ATOM 0 HD12 LEU A 57 55.435 -3.272 2.221 1.00 1.93 H new ATOM 0 HD13 LEU A 57 55.912 -1.602 1.831 1.00 1.93 H new ATOM 0 HD21 LEU A 57 58.623 -2.281 0.570 1.00 1.87 H new ATOM 0 HD22 LEU A 57 58.328 -0.979 1.746 1.00 1.87 H new ATOM 0 HD23 LEU A 57 59.576 -2.205 2.071 1.00 1.87 H new ATOM 886 N GLN A 58 58.138 -1.867 6.482 1.00 1.09 N ATOM 887 CA GLN A 58 58.461 -1.067 7.700 1.00 1.08 C ATOM 888 C GLN A 58 59.562 -1.756 8.513 1.00 1.04 C ATOM 889 O GLN A 58 60.559 -1.155 8.859 1.00 1.05 O ATOM 890 CB GLN A 58 57.157 -1.019 8.498 1.00 1.15 C ATOM 891 CG GLN A 58 57.135 0.240 9.369 1.00 1.39 C ATOM 892 CD GLN A 58 58.467 0.377 10.109 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.608 -0.091 11.220 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.457 1.004 9.535 1.00 1.88 N ATOM 0 H GLN A 58 57.144 -1.955 6.271 1.00 1.09 H new ATOM 0 HA GLN A 58 58.827 -0.070 7.453 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.304 -1.020 7.820 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.068 -1.908 9.123 1.00 1.15 H new ATOM 0 HG2 GLN A 58 56.960 1.120 8.750 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.314 0.185 10.084 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.339 1.397 8.601 1.00 1.88 H new ATOM 0 HE22 GLN A 58 60.349 1.101 10.020 1.00 1.88 H new ATOM 903 N GLU A 59 59.387 -3.011 8.823 1.00 1.07 N ATOM 904 CA GLU A 59 60.420 -3.736 9.617 1.00 1.09 C ATOM 905 C GLU A 59 61.796 -3.602 8.955 1.00 1.07 C ATOM 906 O GLU A 59 62.776 -3.290 9.602 1.00 1.08 O ATOM 907 CB GLU A 59 59.965 -5.197 9.617 1.00 1.17 C ATOM 908 CG GLU A 59 60.772 -5.984 10.652 1.00 1.28 C ATOM 909 CD GLU A 59 60.349 -5.563 12.060 1.00 1.84 C ATOM 910 OE1 GLU A 59 59.405 -6.141 12.573 1.00 2.18 O ATOM 911 OE2 GLU A 59 60.976 -4.668 12.603 1.00 2.48 O ATOM 0 H GLU A 59 58.573 -3.567 8.561 1.00 1.07 H new ATOM 0 HA GLU A 59 60.517 -3.337 10.627 1.00 1.09 H new ATOM 0 HB2 GLU A 59 58.901 -5.258 9.847 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.102 -5.631 8.627 1.00 1.17 H new ATOM 0 HG2 GLU A 59 60.610 -7.054 10.517 1.00 1.28 H new ATOM 0 HG3 GLU A 59 61.838 -5.802 10.512 1.00 1.28 H new ATOM 918 N MET A 60 61.875 -3.837 7.675 1.00 1.08 N ATOM 919 CA MET A 60 63.189 -3.726 6.978 1.00 1.09 C ATOM 920 C MET A 60 63.696 -2.282 7.022 1.00 1.10 C ATOM 921 O MET A 60 64.836 -2.004 6.707 1.00 1.47 O ATOM 922 CB MET A 60 62.912 -4.153 5.539 1.00 1.09 C ATOM 923 CG MET A 60 63.489 -5.550 5.304 1.00 1.42 C ATOM 924 SD MET A 60 63.554 -5.887 3.528 1.00 1.89 S ATOM 925 CE MET A 60 61.927 -5.214 3.115 1.00 1.71 C ATOM 0 H MET A 60 61.089 -4.101 7.081 1.00 1.08 H new ATOM 0 HA MET A 60 63.956 -4.343 7.446 1.00 1.09 H new ATOM 0 HB2 MET A 60 61.839 -4.154 5.348 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.358 -3.441 4.844 1.00 1.09 H new ATOM 0 HG2 MET A 60 64.488 -5.619 5.735 1.00 1.42 H new ATOM 0 HG3 MET A 60 62.874 -6.298 5.804 1.00 1.42 H new ATOM 0 HE1 MET A 60 61.706 -5.414 2.067 1.00 1.71 H new ATOM 0 HE2 MET A 60 61.169 -5.684 3.742 1.00 1.71 H new ATOM 0 HE3 MET A 60 61.924 -4.138 3.288 1.00 1.71 H new ATOM 935 N ILE A 61 62.859 -1.361 7.411 1.00 0.91 N ATOM 936 CA ILE A 61 63.296 0.063 7.475 1.00 0.95 C ATOM 937 C ILE A 61 63.326 0.542 8.928 1.00 0.94 C ATOM 938 O ILE A 61 63.704 1.660 9.216 1.00 1.06 O ATOM 939 CB ILE A 61 62.246 0.837 6.677 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.370 0.480 5.194 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.469 2.338 6.859 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.150 1.010 4.440 1.00 1.56 C ATOM 0 H ILE A 61 61.892 -1.532 7.687 1.00 0.91 H new ATOM 0 HA ILE A 61 64.299 0.205 7.073 1.00 0.95 H new ATOM 0 HB ILE A 61 61.251 0.573 7.034 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.282 0.910 4.780 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.444 -0.601 5.074 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.720 2.889 6.290 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.382 2.593 7.915 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.464 2.604 6.502 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.237 0.757 3.383 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.246 0.559 4.848 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.097 2.093 4.550 1.00 1.56 H new ATOM 954 N ASP A 62 62.932 -0.297 9.847 1.00 1.09 N ATOM 955 CA ASP A 62 62.941 0.112 11.281 1.00 1.09 C ATOM 956 C ASP A 62 64.140 -0.513 12.000 1.00 1.11 C ATOM 957 O ASP A 62 64.299 -0.374 13.196 1.00 1.24 O ATOM 958 CB ASP A 62 61.630 -0.428 11.854 1.00 1.22 C ATOM 959 CG ASP A 62 60.804 0.729 12.418 1.00 1.40 C ATOM 960 OD1 ASP A 62 60.853 1.803 11.840 1.00 1.91 O ATOM 961 OD2 ASP A 62 60.136 0.523 13.418 1.00 1.87 O ATOM 0 H ASP A 62 62.605 -1.246 9.668 1.00 1.09 H new ATOM 0 HA ASP A 62 63.025 1.192 11.403 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.067 -0.946 11.077 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.836 -1.157 12.637 1.00 1.22 H new ATOM 966 N GLU A 63 64.985 -1.199 11.279 1.00 1.18 N ATOM 967 CA GLU A 63 66.173 -1.831 11.923 1.00 1.31 C ATOM 968 C GLU A 63 67.465 -1.205 11.387 1.00 1.18 C ATOM 969 O GLU A 63 68.486 -1.210 12.045 1.00 1.41 O ATOM 970 CB GLU A 63 66.094 -3.309 11.539 1.00 1.50 C ATOM 971 CG GLU A 63 65.626 -4.125 12.746 1.00 1.93 C ATOM 972 CD GLU A 63 66.596 -3.915 13.911 1.00 1.91 C ATOM 973 OE1 GLU A 63 67.768 -4.204 13.739 1.00 2.33 O ATOM 974 OE2 GLU A 63 66.148 -3.471 14.956 1.00 2.24 O ATOM 0 H GLU A 63 64.905 -1.349 10.273 1.00 1.18 H new ATOM 0 HA GLU A 63 66.178 -1.690 13.004 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.404 -3.443 10.706 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.070 -3.662 11.204 1.00 1.50 H new ATOM 0 HG2 GLU A 63 64.621 -3.820 13.037 1.00 1.93 H new ATOM 0 HG3 GLU A 63 65.576 -5.182 12.486 1.00 1.93 H new ATOM 981 N VAL A 64 67.428 -0.663 10.199 1.00 0.93 N ATOM 982 CA VAL A 64 68.656 -0.036 9.630 1.00 0.92 C ATOM 983 C VAL A 64 68.560 1.489 9.727 1.00 0.95 C ATOM 984 O VAL A 64 69.535 2.195 9.562 1.00 1.37 O ATOM 985 CB VAL A 64 68.695 -0.484 8.168 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.647 0.288 7.362 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.085 -0.209 7.589 1.00 1.51 C ATOM 0 H VAL A 64 66.603 -0.627 9.600 1.00 0.93 H new ATOM 0 HA VAL A 64 69.558 -0.332 10.166 1.00 0.92 H new ATOM 0 HB VAL A 64 68.479 -1.551 8.112 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.678 -0.034 6.321 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.656 0.093 7.772 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.859 1.356 7.418 1.00 1.66 H new ATOM 0 HG21 VAL A 64 70.115 -0.528 6.547 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.299 0.858 7.648 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.832 -0.761 8.159 1.00 1.51 H new ATOM 997 N ASP A 65 67.390 2.003 9.996 1.00 0.96 N ATOM 998 CA ASP A 65 67.230 3.482 10.107 1.00 1.02 C ATOM 999 C ASP A 65 68.244 4.047 11.104 1.00 1.06 C ATOM 1000 O ASP A 65 68.208 3.743 12.279 1.00 1.22 O ATOM 1001 CB ASP A 65 65.803 3.690 10.616 1.00 1.24 C ATOM 1002 CG ASP A 65 65.104 4.747 9.758 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.785 5.403 8.987 1.00 2.50 O ATOM 1004 OD2 ASP A 65 63.898 4.881 9.887 1.00 1.96 O ATOM 0 H ASP A 65 66.538 1.463 10.144 1.00 0.96 H new ATOM 0 HA ASP A 65 67.400 3.989 9.157 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.251 2.751 10.576 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.820 4.006 11.659 1.00 1.24 H new ATOM 1009 N GLU A 66 69.148 4.868 10.644 1.00 1.15 N ATOM 1010 CA GLU A 66 70.166 5.450 11.566 1.00 1.37 C ATOM 1011 C GLU A 66 69.621 6.725 12.218 1.00 1.34 C ATOM 1012 O GLU A 66 69.853 6.986 13.381 1.00 1.62 O ATOM 1013 CB GLU A 66 71.367 5.772 10.676 1.00 1.74 C ATOM 1014 CG GLU A 66 72.604 5.995 11.549 1.00 1.95 C ATOM 1015 CD GLU A 66 73.864 5.696 10.734 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.884 6.042 9.564 1.00 3.39 O ATOM 1017 OE2 GLU A 66 74.786 5.126 11.293 1.00 3.12 O ATOM 0 H GLU A 66 69.226 5.161 9.670 1.00 1.15 H new ATOM 0 HA GLU A 66 70.430 4.769 12.375 1.00 1.37 H new ATOM 0 HB2 GLU A 66 71.545 4.955 9.977 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.164 6.662 10.081 1.00 1.74 H new ATOM 0 HG2 GLU A 66 72.627 7.023 11.910 1.00 1.95 H new ATOM 0 HG3 GLU A 66 72.564 5.350 12.427 1.00 1.95 H new ATOM 1024 N ASP A 67 68.898 7.520 11.477 1.00 1.42 N ATOM 1025 CA ASP A 67 68.340 8.776 12.057 1.00 1.67 C ATOM 1026 C ASP A 67 66.960 8.508 12.663 1.00 1.70 C ATOM 1027 O ASP A 67 66.445 9.295 13.432 1.00 2.12 O ATOM 1028 CB ASP A 67 68.232 9.743 10.878 1.00 2.50 C ATOM 1029 CG ASP A 67 67.431 9.086 9.753 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.558 8.290 10.060 1.00 3.83 O ATOM 1031 OD2 ASP A 67 67.703 9.391 8.603 1.00 3.45 O ATOM 0 H ASP A 67 68.670 7.355 10.497 1.00 1.42 H new ATOM 0 HA ASP A 67 68.965 9.177 12.855 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.746 10.666 11.194 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.226 10.012 10.522 1.00 2.50 H new ATOM 1036 N GLY A 68 66.358 7.401 12.321 1.00 1.77 N ATOM 1037 CA GLY A 68 65.012 7.081 12.877 1.00 2.43 C ATOM 1038 C GLY A 68 63.979 8.062 12.319 1.00 2.01 C ATOM 1039 O GLY A 68 63.031 8.424 12.987 1.00 2.65 O ATOM 0 H GLY A 68 66.740 6.705 11.681 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.734 6.059 12.619 1.00 2.43 H new ATOM 0 HA3 GLY A 68 65.034 7.140 13.965 1.00 2.43 H new ATOM 1043 N SER A 69 64.153 8.494 11.100 1.00 1.59 N ATOM 1044 CA SER A 69 63.178 9.451 10.503 1.00 1.99 C ATOM 1045 C SER A 69 62.004 8.691 9.880 1.00 1.42 C ATOM 1046 O SER A 69 60.973 9.260 9.577 1.00 1.97 O ATOM 1047 CB SER A 69 63.965 10.198 9.427 1.00 2.89 C ATOM 1048 OG SER A 69 64.238 9.314 8.347 1.00 3.53 O ATOM 0 H SER A 69 64.927 8.226 10.492 1.00 1.59 H new ATOM 0 HA SER A 69 62.758 10.130 11.245 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.395 11.057 9.074 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.897 10.582 9.842 1.00 2.89 H new ATOM 0 HG SER A 69 63.747 9.608 7.551 1.00 3.53 H new ATOM 1054 N GLY A 70 62.151 7.409 9.683 1.00 1.23 N ATOM 1055 CA GLY A 70 61.044 6.616 9.078 1.00 1.51 C ATOM 1056 C GLY A 70 61.313 6.426 7.585 1.00 1.28 C ATOM 1057 O GLY A 70 60.949 5.424 7.000 1.00 1.42 O ATOM 0 H GLY A 70 62.990 6.877 9.915 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.965 5.647 9.571 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.093 7.127 9.225 1.00 1.51 H new ATOM 1061 N THR A 71 61.948 7.380 6.963 1.00 1.12 N ATOM 1062 CA THR A 71 62.242 7.257 5.507 1.00 0.98 C ATOM 1063 C THR A 71 63.631 6.652 5.296 1.00 0.88 C ATOM 1064 O THR A 71 64.484 6.714 6.159 1.00 0.92 O ATOM 1065 CB THR A 71 62.196 8.689 4.972 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.190 9.467 5.626 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.817 9.291 5.238 1.00 1.34 C ATOM 0 H THR A 71 62.277 8.241 7.400 1.00 1.12 H new ATOM 0 HA THR A 71 61.532 6.607 4.997 1.00 0.98 H new ATOM 0 HB THR A 71 62.385 8.684 3.899 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.598 10.084 4.983 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.786 10.311 4.856 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.056 8.693 4.737 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.624 9.299 6.311 1.00 1.34 H new ATOM 1075 N VAL A 72 63.867 6.066 4.153 1.00 0.83 N ATOM 1076 CA VAL A 72 65.203 5.460 3.888 1.00 0.76 C ATOM 1077 C VAL A 72 66.076 6.443 3.104 1.00 0.68 C ATOM 1078 O VAL A 72 65.787 6.777 1.972 1.00 0.72 O ATOM 1079 CB VAL A 72 64.920 4.209 3.052 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.127 3.272 3.112 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.689 3.484 3.606 1.00 1.02 C ATOM 0 H VAL A 72 63.193 5.981 3.392 1.00 0.83 H new ATOM 0 HA VAL A 72 65.736 5.218 4.807 1.00 0.76 H new ATOM 0 HB VAL A 72 64.734 4.502 2.019 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.926 2.381 2.517 1.00 0.87 H new ATOM 0 HG12 VAL A 72 67.004 3.783 2.715 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.312 2.983 4.147 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.491 2.594 3.008 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.873 3.193 4.640 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.826 4.149 3.564 1.00 1.02 H new ATOM 1091 N ASP A 73 67.138 6.913 3.696 1.00 0.72 N ATOM 1092 CA ASP A 73 68.025 7.879 2.985 1.00 0.76 C ATOM 1093 C ASP A 73 69.112 7.133 2.205 1.00 0.83 C ATOM 1094 O ASP A 73 69.357 5.964 2.429 1.00 1.49 O ATOM 1095 CB ASP A 73 68.648 8.731 4.091 1.00 0.98 C ATOM 1096 CG ASP A 73 69.643 9.717 3.479 1.00 1.30 C ATOM 1097 OD1 ASP A 73 69.407 10.151 2.364 1.00 1.99 O ATOM 1098 OD2 ASP A 73 70.625 10.021 4.136 1.00 1.89 O ATOM 0 H ASP A 73 67.431 6.671 4.642 1.00 0.72 H new ATOM 0 HA ASP A 73 67.478 8.483 2.262 1.00 0.76 H new ATOM 0 HB2 ASP A 73 67.870 9.271 4.630 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.153 8.092 4.816 1.00 0.98 H new ATOM 1103 N PHE A 74 69.766 7.799 1.293 1.00 0.67 N ATOM 1104 CA PHE A 74 70.837 7.127 0.502 1.00 0.64 C ATOM 1105 C PHE A 74 71.709 6.272 1.424 1.00 0.73 C ATOM 1106 O PHE A 74 72.182 5.219 1.047 1.00 0.87 O ATOM 1107 CB PHE A 74 71.657 8.265 -0.109 1.00 0.79 C ATOM 1108 CG PHE A 74 72.277 7.800 -1.404 1.00 0.86 C ATOM 1109 CD1 PHE A 74 73.258 6.800 -1.392 1.00 1.33 C ATOM 1110 CD2 PHE A 74 71.872 8.367 -2.619 1.00 1.68 C ATOM 1111 CE1 PHE A 74 73.833 6.369 -2.594 1.00 1.45 C ATOM 1112 CE2 PHE A 74 72.447 7.936 -3.820 1.00 1.78 C ATOM 1113 CZ PHE A 74 73.428 6.937 -3.807 1.00 1.20 C ATOM 0 H PHE A 74 69.605 8.779 1.061 1.00 0.67 H new ATOM 0 HA PHE A 74 70.433 6.464 -0.263 1.00 0.64 H new ATOM 0 HB2 PHE A 74 71.020 9.131 -0.289 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.435 8.581 0.586 1.00 0.79 H new ATOM 0 HD1 PHE A 74 73.571 6.362 -0.456 1.00 1.33 H new ATOM 0 HD2 PHE A 74 71.115 9.138 -2.629 1.00 1.68 H new ATOM 0 HE1 PHE A 74 74.589 5.598 -2.585 1.00 1.45 H new ATOM 0 HE2 PHE A 74 72.134 8.374 -4.756 1.00 1.78 H new ATOM 0 HZ PHE A 74 73.872 6.605 -4.734 1.00 1.20 H new ATOM 1123 N ASP A 75 71.922 6.715 2.633 1.00 0.94 N ATOM 1124 CA ASP A 75 72.759 5.925 3.581 1.00 1.11 C ATOM 1125 C ASP A 75 72.007 4.663 4.009 1.00 0.90 C ATOM 1126 O ASP A 75 72.410 3.556 3.709 1.00 0.94 O ATOM 1127 CB ASP A 75 72.984 6.849 4.777 1.00 1.45 C ATOM 1128 CG ASP A 75 74.080 7.862 4.441 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.598 7.799 3.338 1.00 2.66 O ATOM 1130 OD2 ASP A 75 74.383 8.681 5.291 1.00 2.78 O ATOM 0 H ASP A 75 71.553 7.590 3.006 1.00 0.94 H new ATOM 0 HA ASP A 75 73.701 5.603 3.137 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.059 7.368 5.028 1.00 1.45 H new ATOM 0 HB3 ASP A 75 73.270 6.265 5.652 1.00 1.45 H new ATOM 1135 N GLU A 76 70.911 4.819 4.702 1.00 0.81 N ATOM 1136 CA GLU A 76 70.132 3.626 5.137 1.00 0.76 C ATOM 1137 C GLU A 76 69.660 2.842 3.912 1.00 0.62 C ATOM 1138 O GLU A 76 69.582 1.630 3.928 1.00 0.61 O ATOM 1139 CB GLU A 76 68.937 4.189 5.907 1.00 0.93 C ATOM 1140 CG GLU A 76 69.436 5.077 7.048 1.00 1.09 C ATOM 1141 CD GLU A 76 68.431 6.203 7.296 1.00 1.59 C ATOM 1142 OE1 GLU A 76 67.603 6.432 6.429 1.00 1.93 O ATOM 1143 OE2 GLU A 76 68.506 6.817 8.347 1.00 2.25 O ATOM 0 H GLU A 76 70.523 5.719 4.985 1.00 0.81 H new ATOM 0 HA GLU A 76 70.722 2.944 5.750 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.298 4.765 5.237 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.331 3.375 6.304 1.00 0.93 H new ATOM 0 HG2 GLU A 76 69.565 4.485 7.954 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.411 5.494 6.798 1.00 1.09 H new ATOM 1150 N PHE A 77 69.350 3.530 2.846 1.00 0.59 N ATOM 1151 CA PHE A 77 68.889 2.831 1.615 1.00 0.57 C ATOM 1152 C PHE A 77 69.983 1.886 1.113 1.00 0.59 C ATOM 1153 O PHE A 77 69.711 0.815 0.607 1.00 0.71 O ATOM 1154 CB PHE A 77 68.634 3.949 0.602 1.00 0.62 C ATOM 1155 CG PHE A 77 68.143 3.356 -0.697 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.985 2.570 -0.713 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.843 3.596 -1.885 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.528 2.023 -1.918 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.387 3.048 -3.090 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.229 2.262 -3.107 1.00 1.37 C ATOM 0 H PHE A 77 69.397 4.547 2.776 1.00 0.59 H new ATOM 0 HA PHE A 77 67.998 2.226 1.784 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.896 4.648 0.996 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.550 4.514 0.432 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.444 2.386 0.204 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.735 4.204 -1.872 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.635 1.416 -1.931 1.00 1.76 H new ATOM 0 HE2 PHE A 77 68.929 3.232 -4.006 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.876 1.840 -4.036 1.00 1.37 H new ATOM 1170 N LEU A 78 71.221 2.271 1.259 1.00 0.57 N ATOM 1171 CA LEU A 78 72.335 1.394 0.798 1.00 0.62 C ATOM 1172 C LEU A 78 72.500 0.215 1.759 1.00 0.61 C ATOM 1173 O LEU A 78 72.623 -0.921 1.347 1.00 0.68 O ATOM 1174 CB LEU A 78 73.580 2.282 0.823 1.00 0.66 C ATOM 1175 CG LEU A 78 73.803 2.888 -0.564 1.00 0.73 C ATOM 1176 CD1 LEU A 78 75.078 3.734 -0.553 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.949 1.763 -1.591 1.00 1.34 C ATOM 0 H LEU A 78 71.510 3.155 1.678 1.00 0.57 H new ATOM 0 HA LEU A 78 72.153 0.980 -0.194 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.460 3.074 1.562 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.451 1.697 1.120 1.00 0.66 H new ATOM 0 HG LEU A 78 72.952 3.516 -0.828 1.00 0.73 H new ATOM 0 HD11 LEU A 78 75.237 4.166 -1.541 1.00 1.10 H new ATOM 0 HD12 LEU A 78 74.978 4.534 0.181 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.929 3.106 -0.290 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.108 2.192 -2.580 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.801 1.137 -1.326 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.042 1.158 -1.599 1.00 1.34 H new ATOM 1189 N VAL A 79 72.500 0.477 3.039 1.00 0.64 N ATOM 1190 CA VAL A 79 72.654 -0.627 4.029 1.00 0.68 C ATOM 1191 C VAL A 79 71.501 -1.624 3.893 1.00 0.78 C ATOM 1192 O VAL A 79 71.707 -2.798 3.659 1.00 0.92 O ATOM 1193 CB VAL A 79 72.607 0.056 5.394 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.768 -0.993 6.495 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.743 1.076 5.491 1.00 0.91 C ATOM 0 H VAL A 79 72.400 1.409 3.441 1.00 0.64 H new ATOM 0 HA VAL A 79 73.578 -1.186 3.882 1.00 0.68 H new ATOM 0 HB VAL A 79 71.650 0.564 5.514 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.735 -0.506 7.469 1.00 1.15 H new ATOM 0 HG12 VAL A 79 71.960 -1.721 6.425 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.725 -1.501 6.376 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.711 1.565 6.465 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.700 0.568 5.371 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.629 1.824 4.706 1.00 0.91 H new ATOM 1205 N MET A 80 70.287 -1.164 4.035 1.00 0.82 N ATOM 1206 CA MET A 80 69.123 -2.088 3.910 1.00 0.93 C ATOM 1207 C MET A 80 69.328 -3.016 2.712 1.00 0.92 C ATOM 1208 O MET A 80 68.905 -4.154 2.715 1.00 0.99 O ATOM 1209 CB MET A 80 67.913 -1.178 3.693 1.00 1.04 C ATOM 1210 CG MET A 80 68.189 -0.221 2.533 1.00 1.05 C ATOM 1211 SD MET A 80 67.673 -0.991 0.979 1.00 1.64 S ATOM 1212 CE MET A 80 65.949 -1.293 1.438 1.00 1.27 C ATOM 0 H MET A 80 70.051 -0.191 4.232 1.00 0.82 H new ATOM 0 HA MET A 80 68.994 -2.722 4.787 1.00 0.93 H new ATOM 0 HB2 MET A 80 67.028 -1.778 3.479 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.703 -0.613 4.601 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.651 0.715 2.684 1.00 1.05 H new ATOM 0 HG3 MET A 80 69.250 0.024 2.495 1.00 1.05 H new ATOM 0 HE1 MET A 80 65.312 -1.168 0.562 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.847 -2.309 1.819 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.648 -0.584 2.209 1.00 1.27 H new ATOM 1222 N MET A 81 69.986 -2.539 1.691 1.00 0.86 N ATOM 1223 CA MET A 81 70.233 -3.395 0.496 1.00 0.88 C ATOM 1224 C MET A 81 71.311 -4.431 0.819 1.00 0.90 C ATOM 1225 O MET A 81 71.051 -5.617 0.879 1.00 1.04 O ATOM 1226 CB MET A 81 70.720 -2.429 -0.585 1.00 0.86 C ATOM 1227 CG MET A 81 69.753 -2.458 -1.770 1.00 0.97 C ATOM 1228 SD MET A 81 70.245 -1.206 -2.982 1.00 1.31 S ATOM 1229 CE MET A 81 68.581 -0.635 -3.407 1.00 0.93 C ATOM 0 H MET A 81 70.363 -1.593 1.633 1.00 0.86 H new ATOM 0 HA MET A 81 69.345 -3.942 0.179 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.787 -1.419 -0.181 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.721 -2.708 -0.913 1.00 0.86 H new ATOM 0 HG2 MET A 81 69.755 -3.446 -2.231 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.736 -2.268 -1.428 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.650 0.214 -4.088 1.00 0.93 H new ATOM 0 HE2 MET A 81 68.031 -1.443 -3.889 1.00 0.93 H new ATOM 0 HE3 MET A 81 68.058 -0.331 -2.500 1.00 0.93 H new ATOM 1239 N VAL A 82 72.520 -3.992 1.035 1.00 0.81 N ATOM 1240 CA VAL A 82 73.616 -4.948 1.363 1.00 0.87 C ATOM 1241 C VAL A 82 73.165 -5.899 2.475 1.00 0.93 C ATOM 1242 O VAL A 82 73.565 -7.045 2.525 1.00 1.06 O ATOM 1243 CB VAL A 82 74.774 -4.072 1.843 1.00 0.86 C ATOM 1244 CG1 VAL A 82 74.273 -3.104 2.913 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.868 -4.952 2.445 1.00 1.38 C ATOM 0 H VAL A 82 72.797 -3.011 0.999 1.00 0.81 H new ATOM 0 HA VAL A 82 73.899 -5.565 0.510 1.00 0.87 H new ATOM 0 HB VAL A 82 75.174 -3.514 0.997 1.00 0.86 H new ATOM 0 HG11 VAL A 82 75.099 -2.480 3.255 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.490 -2.472 2.494 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.872 -3.668 3.755 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.692 -4.326 2.786 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.463 -5.510 3.289 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.231 -5.649 1.690 1.00 1.38 H new ATOM 1255 N ARG A 83 72.332 -5.432 3.364 1.00 0.92 N ATOM 1256 CA ARG A 83 71.854 -6.308 4.471 1.00 1.06 C ATOM 1257 C ARG A 83 71.256 -7.599 3.902 1.00 1.17 C ATOM 1258 O ARG A 83 71.665 -8.690 4.247 1.00 1.35 O ATOM 1259 CB ARG A 83 70.777 -5.491 5.187 1.00 1.12 C ATOM 1260 CG ARG A 83 71.367 -4.863 6.452 1.00 1.21 C ATOM 1261 CD ARG A 83 70.234 -4.325 7.330 1.00 1.42 C ATOM 1262 NE ARG A 83 70.896 -3.898 8.594 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.496 -4.384 9.737 1.00 1.90 C ATOM 1264 NH1 ARG A 83 70.224 -5.656 9.846 1.00 2.73 N ATOM 1265 NH2 ARG A 83 70.368 -3.598 10.770 1.00 1.93 N ATOM 0 H ARG A 83 71.962 -4.482 3.372 1.00 0.92 H new ATOM 0 HA ARG A 83 72.660 -6.599 5.144 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.397 -4.713 4.526 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.933 -6.130 5.446 1.00 1.12 H new ATOM 0 HG2 ARG A 83 71.947 -5.604 7.002 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.050 -4.056 6.186 1.00 1.21 H new ATOM 0 HD2 ARG A 83 69.725 -3.490 6.849 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.482 -5.091 7.518 1.00 1.42 H new ATOM 0 HE ARG A 83 71.662 -3.225 8.566 1.00 1.54 H new ATOM 0 HH11 ARG A 83 70.324 -6.270 9.038 1.00 2.73 H new ATOM 0 HH12 ARG A 83 69.911 -6.036 10.739 1.00 2.73 H new ATOM 0 HH21 ARG A 83 70.581 -2.604 10.684 1.00 1.93 H new ATOM 0 HH22 ARG A 83 70.055 -3.977 11.664 1.00 1.93 H new ATOM 1279 N CYS A 84 70.289 -7.482 3.032 1.00 1.21 N ATOM 1280 CA CYS A 84 69.663 -8.700 2.440 1.00 1.46 C ATOM 1281 C CYS A 84 70.634 -9.377 1.469 1.00 1.52 C ATOM 1282 O CYS A 84 70.663 -10.587 1.347 1.00 1.97 O ATOM 1283 CB CYS A 84 68.431 -8.187 1.694 1.00 1.72 C ATOM 1284 SG CYS A 84 67.139 -7.754 2.886 1.00 2.58 S ATOM 0 H CYS A 84 69.905 -6.595 2.705 1.00 1.21 H new ATOM 0 HA CYS A 84 69.404 -9.441 3.197 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.693 -7.316 1.093 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.065 -8.950 1.007 1.00 1.72 H new ATOM 0 HG CYS A 84 66.092 -7.316 2.251 1.00 2.58 H new ATOM 1290 N MET A 85 71.426 -8.608 0.774 1.00 1.31 N ATOM 1291 CA MET A 85 72.392 -9.208 -0.192 1.00 1.51 C ATOM 1292 C MET A 85 73.154 -10.363 0.464 1.00 1.66 C ATOM 1293 O MET A 85 73.159 -11.473 -0.031 1.00 2.46 O ATOM 1294 CB MET A 85 73.348 -8.071 -0.553 1.00 1.47 C ATOM 1295 CG MET A 85 72.584 -6.985 -1.310 1.00 1.57 C ATOM 1296 SD MET A 85 73.573 -6.420 -2.718 1.00 1.89 S ATOM 1297 CE MET A 85 73.518 -4.652 -2.338 1.00 1.57 C ATOM 0 H MET A 85 71.447 -7.590 0.832 1.00 1.31 H new ATOM 0 HA MET A 85 71.894 -9.618 -1.071 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.793 -7.655 0.351 1.00 1.47 H new ATOM 0 HB3 MET A 85 74.166 -8.450 -1.166 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.627 -7.374 -1.657 1.00 1.57 H new ATOM 0 HG3 MET A 85 72.366 -6.149 -0.646 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.936 -4.087 -3.172 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.484 -4.347 -2.175 1.00 1.57 H new ATOM 0 HE3 MET A 85 74.101 -4.455 -1.438 1.00 1.57 H new