USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 314 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 34 SER OG : rot -148:sc= 1.18 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= -0.095 USER MOD Set 1.3: A 37 THR OG1 : rot -143:sc= 1.2 USER MOD Set 2.1: A 17 GLN : amide:sc= -0.119 K(o=-0.094,f=-3!) USER MOD Set 2.2: A 21 LYS NZ :NH3+ -134:sc= 0.0246 (180deg=-1.4!) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= -1.53! USER MOD Single : A 27 TYR OH : rot 110:sc= -0.617 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= -0.692 X(o=-0.69,f=-0.87) USER MOD Single : A 46 HIS : no HD1:sc= -0.0705 X(o=-0.07,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 11.639 1.237 -3.128 1.00 53.35 N ATOM 60 CA CYS A 5 13.071 1.266 -2.857 1.00 12.21 C ATOM 61 C CYS A 5 13.683 -0.122 -3.018 1.00 20.34 C ATOM 62 O CYS A 5 14.872 -0.257 -3.305 1.00 31.31 O ATOM 63 CB CYS A 5 13.333 1.791 -1.444 1.00 34.43 C ATOM 64 SG CYS A 5 12.825 0.647 -0.120 1.00 74.41 S ATOM 0 HA CYS A 5 13.539 1.936 -3.579 1.00 12.21 H new ATOM 0 HB2 CYS A 5 14.397 2.003 -1.338 1.00 34.43 H new ATOM 0 HB3 CYS A 5 12.805 2.736 -1.315 1.00 34.43 H new ATOM 69 N GLU A 6 12.862 -1.151 -2.830 1.00 54.42 N ATOM 70 CA GLU A 6 13.323 -2.528 -2.954 1.00 32.41 C ATOM 71 C GLU A 6 14.036 -2.746 -4.286 1.00 13.15 C ATOM 72 O GLU A 6 14.935 -3.579 -4.391 1.00 53.13 O ATOM 73 CB GLU A 6 12.145 -3.497 -2.829 1.00 60.13 C ATOM 74 CG GLU A 6 12.561 -4.922 -2.503 1.00 54.23 C ATOM 75 CD GLU A 6 11.395 -5.780 -2.051 1.00 24.32 C ATOM 76 OE1 GLU A 6 10.254 -5.500 -2.473 1.00 12.14 O ATOM 77 OE2 GLU A 6 11.625 -6.732 -1.275 1.00 53.33 O ATOM 0 H GLU A 6 11.875 -1.056 -2.591 1.00 54.42 H new ATOM 0 HA GLU A 6 14.030 -2.721 -2.147 1.00 32.41 H new ATOM 0 HB2 GLU A 6 11.471 -3.137 -2.052 1.00 60.13 H new ATOM 0 HB3 GLU A 6 11.584 -3.496 -3.763 1.00 60.13 H new ATOM 0 HG2 GLU A 6 13.020 -5.373 -3.383 1.00 54.23 H new ATOM 0 HG3 GLU A 6 13.320 -4.905 -1.721 1.00 54.23 H new ATOM 84 N ASN A 7 13.626 -1.990 -5.300 1.00 24.45 N ATOM 85 CA ASN A 7 14.224 -2.101 -6.625 1.00 45.21 C ATOM 86 C ASN A 7 15.181 -0.942 -6.889 1.00 11.25 C ATOM 87 O ASN A 7 16.153 -1.082 -7.630 1.00 61.15 O ATOM 88 CB ASN A 7 13.134 -2.131 -7.698 1.00 64.33 C ATOM 89 CG ASN A 7 12.615 -3.533 -7.955 1.00 13.41 C ATOM 90 OD1 ASN A 7 12.441 -4.322 -7.026 1.00 63.13 O ATOM 91 ND2 ASN A 7 12.364 -3.848 -9.220 1.00 53.12 N ATOM 0 H ASN A 7 12.883 -1.295 -5.229 1.00 24.45 H new ATOM 0 HA ASN A 7 14.789 -3.032 -6.664 1.00 45.21 H new ATOM 0 HB2 ASN A 7 12.307 -1.491 -7.390 1.00 64.33 H new ATOM 0 HB3 ASN A 7 13.529 -1.717 -8.626 1.00 64.33 H new ATOM 0 HD21 ASN A 7 12.012 -4.776 -9.454 1.00 53.12 H new ATOM 0 HD22 ASN A 7 12.523 -3.162 -9.958 1.00 53.12 H new ATOM 98 N SER A 8 14.898 0.203 -6.275 1.00 21.11 N ATOM 99 CA SER A 8 15.731 1.388 -6.445 1.00 70.33 C ATOM 100 C SER A 8 16.831 1.435 -5.389 1.00 15.23 C ATOM 101 O SER A 8 16.555 1.562 -4.195 1.00 25.13 O ATOM 102 CB SER A 8 14.876 2.654 -6.365 1.00 60.13 C ATOM 103 OG SER A 8 13.948 2.711 -7.434 1.00 73.24 O ATOM 0 H SER A 8 14.098 0.335 -5.656 1.00 21.11 H new ATOM 0 HA SER A 8 16.198 1.336 -7.428 1.00 70.33 H new ATOM 0 HB2 SER A 8 14.343 2.677 -5.415 1.00 60.13 H new ATOM 0 HB3 SER A 8 15.519 3.533 -6.391 1.00 60.13 H new ATOM 0 HG SER A 8 13.413 3.528 -7.359 1.00 73.24 H new ATOM 109 N LEU A 9 18.077 1.333 -5.836 1.00 60.33 N ATOM 110 CA LEU A 9 19.220 1.364 -4.931 1.00 22.24 C ATOM 111 C LEU A 9 19.389 2.749 -4.315 1.00 4.03 C ATOM 112 O LEU A 9 19.803 2.881 -3.163 1.00 24.42 O ATOM 113 CB LEU A 9 20.496 0.964 -5.674 1.00 40.51 C ATOM 114 CG LEU A 9 21.139 2.052 -6.536 1.00 30.22 C ATOM 115 CD1 LEU A 9 22.148 2.849 -5.724 1.00 63.21 C ATOM 116 CD2 LEU A 9 21.802 1.439 -7.761 1.00 32.01 C ATOM 0 H LEU A 9 18.322 1.228 -6.821 1.00 60.33 H new ATOM 0 HA LEU A 9 19.036 0.650 -4.129 1.00 22.24 H new ATOM 0 HB2 LEU A 9 21.229 0.628 -4.941 1.00 40.51 H new ATOM 0 HB3 LEU A 9 20.269 0.110 -6.312 1.00 40.51 H new ATOM 0 HG LEU A 9 20.357 2.732 -6.873 1.00 30.22 H new ATOM 0 HD11 LEU A 9 22.595 3.618 -6.353 1.00 63.21 H new ATOM 0 HD12 LEU A 9 21.645 3.319 -4.879 1.00 63.21 H new ATOM 0 HD13 LEU A 9 22.928 2.182 -5.357 1.00 63.21 H new ATOM 0 HD21 LEU A 9 22.254 2.227 -8.363 1.00 32.01 H new ATOM 0 HD22 LEU A 9 22.573 0.737 -7.444 1.00 32.01 H new ATOM 0 HD23 LEU A 9 21.054 0.913 -8.355 1.00 32.01 H new ATOM 128 N ARG A 10 19.064 3.779 -5.089 1.00 64.02 N ATOM 129 CA ARG A 10 19.179 5.154 -4.619 1.00 45.34 C ATOM 130 C ARG A 10 18.129 5.455 -3.554 1.00 72.24 C ATOM 131 O ARG A 10 18.425 6.075 -2.533 1.00 44.34 O ATOM 132 CB ARG A 10 19.029 6.129 -5.789 1.00 3.34 C ATOM 133 CG ARG A 10 20.355 6.570 -6.388 1.00 54.21 C ATOM 134 CD ARG A 10 20.170 7.150 -7.782 1.00 2.34 C ATOM 135 NE ARG A 10 20.545 8.561 -7.841 1.00 61.44 N ATOM 136 CZ ARG A 10 19.760 9.548 -7.425 1.00 21.12 C ATOM 137 NH1 ARG A 10 18.564 9.280 -6.920 1.00 54.23 N ATOM 138 NH2 ARG A 10 20.172 10.806 -7.512 1.00 10.31 N ATOM 0 H ARG A 10 18.719 3.687 -6.044 1.00 64.02 H new ATOM 0 HA ARG A 10 20.167 5.278 -4.175 1.00 45.34 H new ATOM 0 HB2 ARG A 10 18.427 5.660 -6.567 1.00 3.34 H new ATOM 0 HB3 ARG A 10 18.483 7.009 -5.450 1.00 3.34 H new ATOM 0 HG2 ARG A 10 20.818 7.315 -5.741 1.00 54.21 H new ATOM 0 HG3 ARG A 10 21.036 5.720 -6.434 1.00 54.21 H new ATOM 0 HD2 ARG A 10 20.772 6.585 -8.493 1.00 2.34 H new ATOM 0 HD3 ARG A 10 19.129 7.038 -8.086 1.00 2.34 H new ATOM 0 HE ARG A 10 21.460 8.801 -8.223 1.00 61.44 H new ATOM 0 HH11 ARG A 10 18.245 8.314 -6.850 1.00 54.23 H new ATOM 0 HH12 ARG A 10 17.963 10.040 -6.601 1.00 54.23 H new ATOM 0 HH21 ARG A 10 21.092 11.016 -7.899 1.00 10.31 H new ATOM 0 HH22 ARG A 10 19.568 11.564 -7.192 1.00 10.31 H new ATOM 152 N ARG A 11 16.901 5.011 -3.801 1.00 35.14 N ATOM 153 CA ARG A 11 15.806 5.234 -2.864 1.00 73.30 C ATOM 154 C ARG A 11 16.090 4.560 -1.525 1.00 3.23 C ATOM 155 O ARG A 11 15.723 5.076 -0.470 1.00 3.43 O ATOM 156 CB ARG A 11 14.494 4.704 -3.445 1.00 35.51 C ATOM 157 CG ARG A 11 13.284 4.975 -2.565 1.00 23.31 C ATOM 158 CD ARG A 11 12.703 6.355 -2.827 1.00 0.31 C ATOM 159 NE ARG A 11 11.875 6.381 -4.030 1.00 2.43 N ATOM 160 CZ ARG A 11 11.145 7.429 -4.397 1.00 30.42 C ATOM 161 NH1 ARG A 11 11.141 8.530 -3.658 1.00 73.41 N ATOM 162 NH2 ARG A 11 10.417 7.376 -5.505 1.00 64.12 N ATOM 0 H ARG A 11 16.639 4.495 -4.641 1.00 35.14 H new ATOM 0 HA ARG A 11 15.716 6.308 -2.699 1.00 73.30 H new ATOM 0 HB2 ARG A 11 14.330 5.157 -4.423 1.00 35.51 H new ATOM 0 HB3 ARG A 11 14.584 3.629 -3.603 1.00 35.51 H new ATOM 0 HG2 ARG A 11 12.522 4.217 -2.749 1.00 23.31 H new ATOM 0 HG3 ARG A 11 13.570 4.892 -1.516 1.00 23.31 H new ATOM 0 HD2 ARG A 11 12.106 6.666 -1.969 1.00 0.31 H new ATOM 0 HD3 ARG A 11 13.514 7.076 -2.929 1.00 0.31 H new ATOM 0 HE ARG A 11 11.856 5.550 -4.620 1.00 2.43 H new ATOM 0 HH11 ARG A 11 11.699 8.574 -2.805 1.00 73.41 H new ATOM 0 HH12 ARG A 11 10.580 9.333 -3.942 1.00 73.41 H new ATOM 0 HH21 ARG A 11 10.417 6.531 -6.076 1.00 64.12 H new ATOM 0 HH22 ARG A 11 9.857 8.181 -5.786 1.00 64.12 H new ATOM 176 N GLU A 12 16.746 3.405 -1.576 1.00 70.15 N ATOM 177 CA GLU A 12 17.078 2.661 -0.367 1.00 60.02 C ATOM 178 C GLU A 12 18.188 3.359 0.413 1.00 22.14 C ATOM 179 O GLU A 12 18.088 3.541 1.627 1.00 13.01 O ATOM 180 CB GLU A 12 17.507 1.235 -0.720 1.00 54.23 C ATOM 181 CG GLU A 12 17.425 0.268 0.449 1.00 62.14 C ATOM 182 CD GLU A 12 18.318 -0.944 0.266 1.00 2.14 C ATOM 183 OE1 GLU A 12 17.844 -1.949 -0.303 1.00 32.55 O ATOM 184 OE2 GLU A 12 19.491 -0.887 0.693 1.00 75.25 O ATOM 0 H GLU A 12 17.058 2.964 -2.441 1.00 70.15 H new ATOM 0 HA GLU A 12 16.187 2.620 0.260 1.00 60.02 H new ATOM 0 HB2 GLU A 12 16.879 0.866 -1.531 1.00 54.23 H new ATOM 0 HB3 GLU A 12 18.531 1.254 -1.093 1.00 54.23 H new ATOM 0 HG2 GLU A 12 17.706 0.787 1.365 1.00 62.14 H new ATOM 0 HG3 GLU A 12 16.393 -0.061 0.572 1.00 62.14 H new ATOM 191 N ILE A 13 19.246 3.746 -0.292 1.00 14.22 N ATOM 192 CA ILE A 13 20.374 4.424 0.334 1.00 10.11 C ATOM 193 C ILE A 13 19.948 5.758 0.938 1.00 33.45 C ATOM 194 O ILE A 13 20.478 6.184 1.964 1.00 31.30 O ATOM 195 CB ILE A 13 21.512 4.670 -0.674 1.00 2.44 C ATOM 196 CG1 ILE A 13 22.007 3.343 -1.252 1.00 0.01 C ATOM 197 CG2 ILE A 13 22.655 5.423 -0.009 1.00 13.44 C ATOM 198 CD1 ILE A 13 22.630 3.476 -2.624 1.00 5.54 C ATOM 0 H ILE A 13 19.345 3.602 -1.297 1.00 14.22 H new ATOM 0 HA ILE A 13 20.736 3.769 1.126 1.00 10.11 H new ATOM 0 HB ILE A 13 21.127 5.280 -1.492 1.00 2.44 H new ATOM 0 HG12 ILE A 13 22.739 2.910 -0.570 1.00 0.01 H new ATOM 0 HG13 ILE A 13 21.171 2.646 -1.308 1.00 0.01 H new ATOM 0 HG21 ILE A 13 23.452 5.589 -0.734 1.00 13.44 H new ATOM 0 HG22 ILE A 13 22.293 6.383 0.359 1.00 13.44 H new ATOM 0 HG23 ILE A 13 23.040 4.837 0.825 1.00 13.44 H new ATOM 0 HD11 ILE A 13 22.958 2.496 -2.971 1.00 5.54 H new ATOM 0 HD12 ILE A 13 21.895 3.880 -3.320 1.00 5.54 H new ATOM 0 HD13 ILE A 13 23.487 4.148 -2.571 1.00 5.54 H new ATOM 210 N ALA A 14 18.985 6.411 0.296 1.00 0.24 N ATOM 211 CA ALA A 14 18.484 7.695 0.773 1.00 63.35 C ATOM 212 C ALA A 14 17.694 7.530 2.066 1.00 22.14 C ATOM 213 O ALA A 14 17.818 8.337 2.988 1.00 30.45 O ATOM 214 CB ALA A 14 17.622 8.353 -0.294 1.00 42.52 C ATOM 0 H ALA A 14 18.536 6.073 -0.555 1.00 0.24 H new ATOM 0 HA ALA A 14 19.340 8.337 0.981 1.00 63.35 H new ATOM 0 HB1 ALA A 14 17.254 9.311 0.075 1.00 42.52 H new ATOM 0 HB2 ALA A 14 18.216 8.514 -1.193 1.00 42.52 H new ATOM 0 HB3 ALA A 14 16.777 7.706 -0.529 1.00 42.52 H new ATOM 220 N CYS A 15 16.881 6.480 2.128 1.00 5.53 N ATOM 221 CA CYS A 15 16.070 6.210 3.309 1.00 73.14 C ATOM 222 C CYS A 15 16.935 5.707 4.460 1.00 2.25 C ATOM 223 O CYS A 15 16.667 5.998 5.625 1.00 2.33 O ATOM 224 CB CYS A 15 14.986 5.180 2.983 1.00 22.10 C ATOM 225 SG CYS A 15 13.465 5.897 2.283 1.00 61.04 S ATOM 0 H CYS A 15 16.767 5.803 1.374 1.00 5.53 H new ATOM 0 HA CYS A 15 15.596 7.143 3.615 1.00 73.14 H new ATOM 0 HB2 CYS A 15 15.390 4.454 2.278 1.00 22.10 H new ATOM 0 HB3 CYS A 15 14.733 4.635 3.892 1.00 22.10 H new ATOM 230 N GLY A 16 17.976 4.950 4.125 1.00 35.02 N ATOM 231 CA GLY A 16 18.865 4.419 5.142 1.00 73.23 C ATOM 232 C GLY A 16 19.494 5.508 5.988 1.00 61.32 C ATOM 233 O GLY A 16 19.537 5.403 7.213 1.00 33.12 O ATOM 0 H GLY A 16 18.219 4.695 3.168 1.00 35.02 H new ATOM 0 HA2 GLY A 16 18.309 3.738 5.786 1.00 73.23 H new ATOM 0 HA3 GLY A 16 19.651 3.835 4.664 1.00 73.23 H new ATOM 237 N GLN A 17 19.985 6.555 5.333 1.00 63.45 N ATOM 238 CA GLN A 17 20.618 7.666 6.033 1.00 32.24 C ATOM 239 C GLN A 17 19.602 8.424 6.881 1.00 34.11 C ATOM 240 O GLN A 17 19.784 8.589 8.088 1.00 51.34 O ATOM 241 CB GLN A 17 21.277 8.618 5.034 1.00 63.41 C ATOM 242 CG GLN A 17 22.371 7.965 4.203 1.00 15.30 C ATOM 243 CD GLN A 17 23.409 8.959 3.721 1.00 11.32 C ATOM 244 OE1 GLN A 17 23.472 10.091 4.203 1.00 64.23 O ATOM 245 NE2 GLN A 17 24.230 8.541 2.765 1.00 4.04 N ATOM 0 H GLN A 17 19.957 6.657 4.319 1.00 63.45 H new ATOM 0 HA GLN A 17 21.383 7.257 6.693 1.00 32.24 H new ATOM 0 HB2 GLN A 17 20.513 9.016 4.366 1.00 63.41 H new ATOM 0 HB3 GLN A 17 21.700 9.464 5.575 1.00 63.41 H new ATOM 0 HG2 GLN A 17 22.861 7.193 4.796 1.00 15.30 H new ATOM 0 HG3 GLN A 17 21.921 7.469 3.343 1.00 15.30 H new ATOM 0 HE21 GLN A 17 24.142 7.595 2.395 1.00 4.04 H new ATOM 0 HE22 GLN A 17 24.949 9.166 2.401 1.00 4.04 H new ATOM 254 N CYS A 18 18.531 8.883 6.242 1.00 11.32 N ATOM 255 CA CYS A 18 17.485 9.625 6.936 1.00 3.04 C ATOM 256 C CYS A 18 16.912 8.807 8.090 1.00 63.31 C ATOM 257 O CYS A 18 16.495 9.358 9.109 1.00 44.14 O ATOM 258 CB CYS A 18 16.368 10.005 5.962 1.00 4.44 C ATOM 259 SG CYS A 18 16.671 11.554 5.053 1.00 51.45 S ATOM 0 H CYS A 18 18.365 8.754 5.244 1.00 11.32 H new ATOM 0 HA CYS A 18 17.928 10.534 7.343 1.00 3.04 H new ATOM 0 HB2 CYS A 18 16.235 9.195 5.245 1.00 4.44 H new ATOM 0 HB3 CYS A 18 15.434 10.098 6.515 1.00 4.44 H new ATOM 264 N ARG A 19 16.896 7.488 7.922 1.00 54.51 N ATOM 265 CA ARG A 19 16.373 6.594 8.948 1.00 44.00 C ATOM 266 C ARG A 19 17.100 6.804 10.273 1.00 14.44 C ATOM 267 O ARG A 19 16.494 6.730 11.343 1.00 42.31 O ATOM 268 CB ARG A 19 16.513 5.137 8.503 1.00 33.15 C ATOM 269 CG ARG A 19 16.061 4.134 9.552 1.00 14.25 C ATOM 270 CD ARG A 19 16.442 2.714 9.166 1.00 22.34 C ATOM 271 NE ARG A 19 15.461 1.738 9.633 1.00 62.52 N ATOM 272 CZ ARG A 19 15.397 1.301 10.886 1.00 63.13 C ATOM 273 NH1 ARG A 19 16.253 1.752 11.793 1.00 74.22 N ATOM 274 NH2 ARG A 19 14.476 0.412 11.234 1.00 71.45 N ATOM 0 H ARG A 19 17.239 7.016 7.086 1.00 54.51 H new ATOM 0 HA ARG A 19 15.317 6.824 9.092 1.00 44.00 H new ATOM 0 HB2 ARG A 19 15.931 4.986 7.594 1.00 33.15 H new ATOM 0 HB3 ARG A 19 17.555 4.941 8.251 1.00 33.15 H new ATOM 0 HG2 ARG A 19 16.510 4.384 10.513 1.00 14.25 H new ATOM 0 HG3 ARG A 19 14.980 4.200 9.678 1.00 14.25 H new ATOM 0 HD2 ARG A 19 16.534 2.645 8.082 1.00 22.34 H new ATOM 0 HD3 ARG A 19 17.419 2.474 9.585 1.00 22.34 H new ATOM 0 HE ARG A 19 14.788 1.372 8.960 1.00 62.52 H new ATOM 0 HH11 ARG A 19 16.962 2.436 11.529 1.00 74.22 H new ATOM 0 HH12 ARG A 19 16.202 1.415 12.754 1.00 74.22 H new ATOM 0 HH21 ARG A 19 13.816 0.063 10.539 1.00 71.45 H new ATOM 0 HH22 ARG A 19 14.428 0.077 12.196 1.00 71.45 H new ATOM 288 N ASP A 20 18.400 7.066 10.195 1.00 54.14 N ATOM 289 CA ASP A 20 19.209 7.288 11.388 1.00 75.34 C ATOM 290 C ASP A 20 19.069 8.725 11.879 1.00 21.05 C ATOM 291 O ASP A 20 18.822 8.967 13.061 1.00 4.21 O ATOM 292 CB ASP A 20 20.678 6.975 11.099 1.00 75.50 C ATOM 293 CG ASP A 20 20.995 5.499 11.246 1.00 53.33 C ATOM 294 OD1 ASP A 20 20.870 4.974 12.372 1.00 0.43 O ATOM 295 OD2 ASP A 20 21.367 4.869 10.234 1.00 54.41 O ATOM 0 H ASP A 20 18.916 7.130 9.318 1.00 54.14 H new ATOM 0 HA ASP A 20 18.850 6.619 12.170 1.00 75.34 H new ATOM 0 HB2 ASP A 20 20.923 7.297 10.087 1.00 75.50 H new ATOM 0 HB3 ASP A 20 21.309 7.549 11.778 1.00 75.50 H new ATOM 300 N LYS A 21 19.230 9.676 10.965 1.00 32.15 N ATOM 301 CA LYS A 21 19.122 11.090 11.305 1.00 71.24 C ATOM 302 C LYS A 21 17.764 11.398 11.927 1.00 51.00 C ATOM 303 O LYS A 21 17.682 11.860 13.065 1.00 32.54 O ATOM 304 CB LYS A 21 19.331 11.952 10.058 1.00 73.15 C ATOM 305 CG LYS A 21 20.639 11.674 9.338 1.00 4.23 C ATOM 306 CD LYS A 21 20.575 12.096 7.880 1.00 13.30 C ATOM 307 CE LYS A 21 21.943 12.504 7.356 1.00 24.34 C ATOM 308 NZ LYS A 21 22.860 11.336 7.232 1.00 13.32 N ATOM 0 H LYS A 21 19.436 9.493 9.983 1.00 32.15 H new ATOM 0 HA LYS A 21 19.897 11.323 12.035 1.00 71.24 H new ATOM 0 HB2 LYS A 21 18.504 11.785 9.368 1.00 73.15 H new ATOM 0 HB3 LYS A 21 19.300 13.003 10.344 1.00 73.15 H new ATOM 0 HG2 LYS A 21 21.449 12.206 9.836 1.00 4.23 H new ATOM 0 HG3 LYS A 21 20.870 10.611 9.400 1.00 4.23 H new ATOM 0 HD2 LYS A 21 20.185 11.274 7.279 1.00 13.30 H new ATOM 0 HD3 LYS A 21 19.880 12.928 7.772 1.00 13.30 H new ATOM 0 HE2 LYS A 21 21.831 12.983 6.383 1.00 24.34 H new ATOM 0 HE3 LYS A 21 22.383 13.242 8.026 1.00 24.34 H new ATOM 0 HZ1 LYS A 21 23.788 11.579 7.634 1.00 13.32 H new ATOM 0 HZ2 LYS A 21 22.461 10.525 7.747 1.00 13.32 H new ATOM 0 HZ3 LYS A 21 22.972 11.088 6.228 1.00 13.32 H new ATOM 322 N VAL A 22 16.700 11.139 11.173 1.00 30.45 N ATOM 323 CA VAL A 22 15.345 11.386 11.652 1.00 22.14 C ATOM 324 C VAL A 22 15.083 10.652 12.963 1.00 43.40 C ATOM 325 O VAL A 22 14.231 11.056 13.754 1.00 14.40 O ATOM 326 CB VAL A 22 14.295 10.950 10.614 1.00 55.00 C ATOM 327 CG1 VAL A 22 12.889 11.221 11.130 1.00 64.12 C ATOM 328 CG2 VAL A 22 14.530 11.658 9.288 1.00 5.14 C ATOM 0 H VAL A 22 16.750 10.758 10.228 1.00 30.45 H new ATOM 0 HA VAL A 22 15.258 12.460 11.817 1.00 22.14 H new ATOM 0 HB VAL A 22 14.396 9.877 10.450 1.00 55.00 H new ATOM 0 HG11 VAL A 22 12.160 10.906 10.383 1.00 64.12 H new ATOM 0 HG12 VAL A 22 12.726 10.664 12.053 1.00 64.12 H new ATOM 0 HG13 VAL A 22 12.772 12.287 11.325 1.00 64.12 H new ATOM 0 HG21 VAL A 22 13.779 11.338 8.566 1.00 5.14 H new ATOM 0 HG22 VAL A 22 14.457 12.736 9.433 1.00 5.14 H new ATOM 0 HG23 VAL A 22 15.523 11.408 8.913 1.00 5.14 H new ATOM 338 N LYS A 23 15.823 9.572 13.188 1.00 74.43 N ATOM 339 CA LYS A 23 15.673 8.781 14.403 1.00 30.25 C ATOM 340 C LYS A 23 14.215 8.391 14.623 1.00 14.42 C ATOM 341 O LYS A 23 13.652 8.628 15.693 1.00 70.31 O ATOM 342 CB LYS A 23 16.191 9.563 15.612 1.00 14.34 C ATOM 343 CG LYS A 23 17.705 9.576 15.726 1.00 62.41 C ATOM 344 CD LYS A 23 18.158 10.050 17.097 1.00 71.13 C ATOM 345 CE LYS A 23 19.595 10.548 17.068 1.00 72.33 C ATOM 346 NZ LYS A 23 19.903 11.422 18.234 1.00 73.54 N ATOM 0 H LYS A 23 16.533 9.224 12.544 1.00 74.43 H new ATOM 0 HA LYS A 23 16.260 7.870 14.288 1.00 30.25 H new ATOM 0 HB2 LYS A 23 15.831 10.590 15.551 1.00 14.34 H new ATOM 0 HB3 LYS A 23 15.771 9.131 16.520 1.00 14.34 H new ATOM 0 HG2 LYS A 23 18.093 8.575 15.540 1.00 62.41 H new ATOM 0 HG3 LYS A 23 18.123 10.228 14.959 1.00 62.41 H new ATOM 0 HD2 LYS A 23 17.502 10.849 17.442 1.00 71.13 H new ATOM 0 HD3 LYS A 23 18.069 9.233 17.813 1.00 71.13 H new ATOM 0 HE2 LYS A 23 20.275 9.696 17.063 1.00 72.33 H new ATOM 0 HE3 LYS A 23 19.770 11.100 16.144 1.00 72.33 H new ATOM 0 HZ1 LYS A 23 20.891 11.741 18.178 1.00 73.54 H new ATOM 0 HZ2 LYS A 23 19.272 12.248 18.225 1.00 73.54 H new ATOM 0 HZ3 LYS A 23 19.761 10.888 19.115 1.00 73.54 H new ATOM 360 N THR A 24 13.607 7.792 13.604 1.00 32.41 N ATOM 361 CA THR A 24 12.214 7.369 13.686 1.00 4.21 C ATOM 362 C THR A 24 12.043 5.940 13.185 1.00 22.42 C ATOM 363 O THR A 24 12.278 5.651 12.012 1.00 64.41 O ATOM 364 CB THR A 24 11.296 8.300 12.872 1.00 60.12 C ATOM 365 OG1 THR A 24 11.383 9.637 13.376 1.00 51.32 O ATOM 366 CG2 THR A 24 9.853 7.823 12.931 1.00 73.01 C ATOM 0 H THR A 24 14.057 7.589 12.712 1.00 32.41 H new ATOM 0 HA THR A 24 11.930 7.419 14.737 1.00 4.21 H new ATOM 0 HB THR A 24 11.626 8.282 11.833 1.00 60.12 H new ATOM 0 HG1 THR A 24 10.798 10.223 12.852 1.00 51.32 H new ATOM 0 HG21 THR A 24 9.223 8.496 12.349 1.00 73.01 H new ATOM 0 HG22 THR A 24 9.786 6.816 12.519 1.00 73.01 H new ATOM 0 HG23 THR A 24 9.515 7.815 13.967 1.00 73.01 H new ATOM 374 N ASP A 25 11.632 5.049 14.081 1.00 13.31 N ATOM 375 CA ASP A 25 11.427 3.649 13.729 1.00 20.10 C ATOM 376 C ASP A 25 10.331 3.508 12.677 1.00 65.31 C ATOM 377 O ASP A 25 9.264 4.108 12.793 1.00 32.43 O ATOM 378 CB ASP A 25 11.065 2.836 14.973 1.00 73.01 C ATOM 379 CG ASP A 25 9.628 3.051 15.407 1.00 60.23 C ATOM 380 OD1 ASP A 25 9.360 4.059 16.092 1.00 3.42 O ATOM 381 OD2 ASP A 25 8.772 2.210 15.061 1.00 35.35 O ATOM 0 H ASP A 25 11.434 5.272 15.057 1.00 13.31 H new ATOM 0 HA ASP A 25 12.358 3.265 13.312 1.00 20.10 H new ATOM 0 HB2 ASP A 25 11.226 1.777 14.771 1.00 73.01 H new ATOM 0 HB3 ASP A 25 11.733 3.110 15.790 1.00 73.01 H new ATOM 386 N GLY A 26 10.605 2.710 11.648 1.00 13.44 N ATOM 387 CA GLY A 26 9.633 2.506 10.590 1.00 63.21 C ATOM 388 C GLY A 26 9.730 3.558 9.503 1.00 61.21 C ATOM 389 O GLY A 26 9.086 3.444 8.460 1.00 74.10 O ATOM 0 H GLY A 26 11.482 2.202 11.529 1.00 13.44 H new ATOM 0 HA2 GLY A 26 9.780 1.519 10.151 1.00 63.21 H new ATOM 0 HA3 GLY A 26 8.629 2.519 11.015 1.00 63.21 H new ATOM 393 N TYR A 27 10.536 4.585 9.747 1.00 53.44 N ATOM 394 CA TYR A 27 10.711 5.664 8.782 1.00 43.42 C ATOM 395 C TYR A 27 11.257 5.131 7.461 1.00 75.33 C ATOM 396 O TYR A 27 10.730 5.434 6.390 1.00 13.41 O ATOM 397 CB TYR A 27 11.655 6.730 9.343 1.00 60.43 C ATOM 398 CG TYR A 27 11.716 7.986 8.504 1.00 2.42 C ATOM 399 CD1 TYR A 27 10.769 8.992 8.653 1.00 30.33 C ATOM 400 CD2 TYR A 27 12.722 8.169 7.563 1.00 24.33 C ATOM 401 CE1 TYR A 27 10.821 10.141 7.889 1.00 52.03 C ATOM 402 CE2 TYR A 27 12.783 9.316 6.795 1.00 31.54 C ATOM 403 CZ TYR A 27 11.830 10.298 6.961 1.00 14.44 C ATOM 404 OH TYR A 27 11.886 11.443 6.199 1.00 75.41 O ATOM 0 H TYR A 27 11.078 4.693 10.604 1.00 53.44 H new ATOM 0 HA TYR A 27 9.735 6.113 8.597 1.00 43.42 H new ATOM 0 HB2 TYR A 27 11.335 6.992 10.352 1.00 60.43 H new ATOM 0 HB3 TYR A 27 12.657 6.309 9.425 1.00 60.43 H new ATOM 0 HD1 TYR A 27 9.978 8.873 9.379 1.00 30.33 H new ATOM 0 HD2 TYR A 27 13.470 7.401 7.430 1.00 24.33 H new ATOM 0 HE1 TYR A 27 10.076 10.912 8.017 1.00 52.03 H new ATOM 0 HE2 TYR A 27 13.573 9.442 6.069 1.00 31.54 H new ATOM 0 HH TYR A 27 12.654 11.984 6.478 1.00 75.41 H new ATOM 414 N PHE A 28 12.316 4.332 7.545 1.00 54.54 N ATOM 415 CA PHE A 28 12.934 3.755 6.357 1.00 40.43 C ATOM 416 C PHE A 28 11.898 3.033 5.501 1.00 51.05 C ATOM 417 O PHE A 28 11.861 3.197 4.281 1.00 41.22 O ATOM 418 CB PHE A 28 14.048 2.785 6.756 1.00 40.42 C ATOM 419 CG PHE A 28 14.605 2.004 5.600 1.00 5.52 C ATOM 420 CD1 PHE A 28 14.030 0.803 5.217 1.00 5.40 C ATOM 421 CD2 PHE A 28 15.704 2.472 4.897 1.00 70.51 C ATOM 422 CE1 PHE A 28 14.542 0.083 4.155 1.00 60.44 C ATOM 423 CE2 PHE A 28 16.220 1.755 3.833 1.00 13.22 C ATOM 424 CZ PHE A 28 15.637 0.560 3.461 1.00 21.40 C ATOM 0 H PHE A 28 12.764 4.070 8.423 1.00 54.54 H new ATOM 0 HA PHE A 28 13.362 4.567 5.770 1.00 40.43 H new ATOM 0 HB2 PHE A 28 14.855 3.345 7.228 1.00 40.42 H new ATOM 0 HB3 PHE A 28 13.664 2.090 7.502 1.00 40.42 H new ATOM 0 HD1 PHE A 28 13.172 0.426 5.754 1.00 5.40 H new ATOM 0 HD2 PHE A 28 16.162 3.407 5.183 1.00 70.51 H new ATOM 0 HE1 PHE A 28 14.086 -0.853 3.867 1.00 60.44 H new ATOM 0 HE2 PHE A 28 17.078 2.129 3.294 1.00 13.22 H new ATOM 0 HZ PHE A 28 16.036 -0.001 2.629 1.00 21.40 H new ATOM 434 N TYR A 29 11.058 2.233 6.148 1.00 24.12 N ATOM 435 CA TYR A 29 10.023 1.483 5.447 1.00 23.41 C ATOM 436 C TYR A 29 8.874 2.396 5.033 1.00 11.41 C ATOM 437 O TYR A 29 8.132 2.093 4.100 1.00 52.44 O ATOM 438 CB TYR A 29 9.497 0.351 6.331 1.00 31.13 C ATOM 439 CG TYR A 29 8.283 -0.348 5.761 1.00 25.44 C ATOM 440 CD1 TYR A 29 8.421 -1.443 4.917 1.00 54.01 C ATOM 441 CD2 TYR A 29 7.000 0.085 6.069 1.00 55.35 C ATOM 442 CE1 TYR A 29 7.315 -2.084 4.393 1.00 34.25 C ATOM 443 CE2 TYR A 29 5.888 -0.551 5.551 1.00 52.22 C ATOM 444 CZ TYR A 29 6.051 -1.635 4.713 1.00 15.45 C ATOM 445 OH TYR A 29 4.946 -2.272 4.195 1.00 3.42 O ATOM 0 H TYR A 29 11.074 2.087 7.157 1.00 24.12 H new ATOM 0 HA TYR A 29 10.466 1.056 4.547 1.00 23.41 H new ATOM 0 HB2 TYR A 29 10.291 -0.381 6.480 1.00 31.13 H new ATOM 0 HB3 TYR A 29 9.247 0.754 7.312 1.00 31.13 H new ATOM 0 HD1 TYR A 29 9.409 -1.799 4.666 1.00 54.01 H new ATOM 0 HD2 TYR A 29 6.869 0.933 6.725 1.00 55.35 H new ATOM 0 HE1 TYR A 29 7.440 -2.932 3.736 1.00 34.25 H new ATOM 0 HE2 TYR A 29 4.897 -0.202 5.801 1.00 52.22 H new ATOM 0 HH TYR A 29 4.133 -1.832 4.520 1.00 3.42 H new ATOM 455 N GLU A 30 8.735 3.517 5.735 1.00 33.54 N ATOM 456 CA GLU A 30 7.676 4.475 5.441 1.00 12.03 C ATOM 457 C GLU A 30 7.991 5.262 4.173 1.00 44.32 C ATOM 458 O GLU A 30 7.188 5.309 3.241 1.00 34.21 O ATOM 459 CB GLU A 30 7.486 5.436 6.617 1.00 22.20 C ATOM 460 CG GLU A 30 6.461 6.526 6.353 1.00 31.42 C ATOM 461 CD GLU A 30 6.191 7.381 7.576 1.00 44.43 C ATOM 462 OE1 GLU A 30 6.407 6.889 8.703 1.00 62.10 O ATOM 463 OE2 GLU A 30 5.765 8.542 7.406 1.00 53.45 O ATOM 0 H GLU A 30 9.342 3.783 6.510 1.00 33.54 H new ATOM 0 HA GLU A 30 6.752 3.919 5.283 1.00 12.03 H new ATOM 0 HB2 GLU A 30 7.180 4.867 7.495 1.00 22.20 H new ATOM 0 HB3 GLU A 30 8.443 5.899 6.855 1.00 22.20 H new ATOM 0 HG2 GLU A 30 6.813 7.162 5.540 1.00 31.42 H new ATOM 0 HG3 GLU A 30 5.529 6.070 6.020 1.00 31.42 H new ATOM 470 N CYS A 31 9.167 5.881 4.144 1.00 23.45 N ATOM 471 CA CYS A 31 9.591 6.667 2.992 1.00 13.23 C ATOM 472 C CYS A 31 9.724 5.787 1.753 1.00 45.54 C ATOM 473 O CYS A 31 9.565 6.256 0.625 1.00 30.00 O ATOM 474 CB CYS A 31 10.922 7.362 3.284 1.00 21.03 C ATOM 475 SG CYS A 31 12.251 6.232 3.810 1.00 51.00 S ATOM 0 H CYS A 31 9.844 5.853 4.907 1.00 23.45 H new ATOM 0 HA CYS A 31 8.830 7.423 2.799 1.00 13.23 H new ATOM 0 HB2 CYS A 31 11.245 7.895 2.390 1.00 21.03 H new ATOM 0 HB3 CYS A 31 10.766 8.110 4.062 1.00 21.03 H new ATOM 480 N CYS A 32 10.018 4.510 1.970 1.00 62.25 N ATOM 481 CA CYS A 32 10.174 3.563 0.872 1.00 51.43 C ATOM 482 C CYS A 32 8.870 3.414 0.093 1.00 41.31 C ATOM 483 O CYS A 32 8.873 3.035 -1.079 1.00 32.54 O ATOM 484 CB CYS A 32 10.621 2.201 1.405 1.00 70.22 C ATOM 485 SG CYS A 32 12.428 1.977 1.450 1.00 23.32 S ATOM 0 H CYS A 32 10.153 4.106 2.897 1.00 62.25 H new ATOM 0 HA CYS A 32 10.938 3.950 0.197 1.00 51.43 H new ATOM 0 HB2 CYS A 32 10.224 2.069 2.411 1.00 70.22 H new ATOM 0 HB3 CYS A 32 10.184 1.419 0.784 1.00 70.22 H new ATOM 490 N THR A 33 7.756 3.716 0.752 1.00 53.40 N ATOM 491 CA THR A 33 6.445 3.616 0.123 1.00 33.42 C ATOM 492 C THR A 33 5.637 4.892 0.328 1.00 43.34 C ATOM 493 O THR A 33 4.412 4.889 0.209 1.00 20.23 O ATOM 494 CB THR A 33 5.646 2.422 0.679 1.00 75.32 C ATOM 495 OG1 THR A 33 5.373 2.620 2.071 1.00 71.25 O ATOM 496 CG2 THR A 33 6.411 1.121 0.487 1.00 45.51 C ATOM 0 H THR A 33 7.735 4.032 1.722 1.00 53.40 H new ATOM 0 HA THR A 33 6.617 3.466 -0.943 1.00 33.42 H new ATOM 0 HB THR A 33 4.706 2.356 0.131 1.00 75.32 H new ATOM 0 HG1 THR A 33 4.863 1.857 2.416 1.00 71.25 H new ATOM 0 HG21 THR A 33 5.826 0.293 0.887 1.00 45.51 H new ATOM 0 HG22 THR A 33 6.591 0.958 -0.576 1.00 45.51 H new ATOM 0 HG23 THR A 33 7.365 1.179 1.011 1.00 45.51 H new ATOM 504 N SER A 34 6.332 5.983 0.634 1.00 14.44 N ATOM 505 CA SER A 34 5.678 7.268 0.858 1.00 30.54 C ATOM 506 C SER A 34 6.387 8.379 0.091 1.00 42.21 C ATOM 507 O SER A 34 7.473 8.816 0.472 1.00 42.41 O ATOM 508 CB SER A 34 5.654 7.598 2.352 1.00 45.21 C ATOM 509 OG SER A 34 4.833 8.723 2.612 1.00 3.33 O ATOM 0 H SER A 34 7.347 6.003 0.733 1.00 14.44 H new ATOM 0 HA SER A 34 4.654 7.195 0.493 1.00 30.54 H new ATOM 0 HB2 SER A 34 5.286 6.738 2.912 1.00 45.21 H new ATOM 0 HB3 SER A 34 6.668 7.795 2.701 1.00 45.21 H new ATOM 0 HG SER A 34 5.186 9.214 3.383 1.00 3.33 H new ATOM 515 N ASP A 35 5.765 8.832 -0.992 1.00 71.40 N ATOM 516 CA ASP A 35 6.335 9.893 -1.814 1.00 14.02 C ATOM 517 C ASP A 35 6.391 11.207 -1.042 1.00 14.44 C ATOM 518 O ASP A 35 7.330 11.988 -1.193 1.00 2.13 O ATOM 519 CB ASP A 35 5.515 10.073 -3.092 1.00 72.15 C ATOM 520 CG ASP A 35 6.268 10.842 -4.160 1.00 2.12 C ATOM 521 OD1 ASP A 35 7.261 11.517 -3.815 1.00 74.11 O ATOM 522 OD2 ASP A 35 5.865 10.770 -5.340 1.00 31.12 O ATOM 0 H ASP A 35 4.866 8.481 -1.321 1.00 71.40 H new ATOM 0 HA ASP A 35 7.352 9.606 -2.081 1.00 14.02 H new ATOM 0 HB2 ASP A 35 5.236 9.094 -3.482 1.00 72.15 H new ATOM 0 HB3 ASP A 35 4.589 10.598 -2.855 1.00 72.15 H new ATOM 527 N SER A 36 5.378 11.446 -0.215 1.00 34.33 N ATOM 528 CA SER A 36 5.309 12.668 0.578 1.00 71.03 C ATOM 529 C SER A 36 6.434 12.712 1.607 1.00 43.12 C ATOM 530 O SER A 36 7.176 13.692 1.693 1.00 72.32 O ATOM 531 CB SER A 36 3.954 12.769 1.282 1.00 44.03 C ATOM 532 OG SER A 36 3.723 11.640 2.106 1.00 34.10 O ATOM 0 H SER A 36 4.593 10.809 -0.077 1.00 34.33 H new ATOM 0 HA SER A 36 5.424 13.516 -0.097 1.00 71.03 H new ATOM 0 HB2 SER A 36 3.921 13.676 1.885 1.00 44.03 H new ATOM 0 HB3 SER A 36 3.160 12.850 0.540 1.00 44.03 H new ATOM 0 HG SER A 36 2.852 11.729 2.546 1.00 34.10 H new ATOM 538 N THR A 37 6.556 11.643 2.387 1.00 22.15 N ATOM 539 CA THR A 37 7.589 11.558 3.412 1.00 3.40 C ATOM 540 C THR A 37 8.974 11.788 2.817 1.00 71.51 C ATOM 541 O THR A 37 9.893 12.225 3.509 1.00 24.00 O ATOM 542 CB THR A 37 7.567 10.191 4.120 1.00 24.34 C ATOM 543 OG1 THR A 37 6.252 9.916 4.615 1.00 72.05 O ATOM 544 CG2 THR A 37 8.563 10.161 5.270 1.00 31.12 C ATOM 0 H THR A 37 5.952 10.823 2.328 1.00 22.15 H new ATOM 0 HA THR A 37 7.376 12.339 4.141 1.00 3.40 H new ATOM 0 HB THR A 37 7.849 9.427 3.395 1.00 24.34 H new ATOM 0 HG1 THR A 37 6.317 9.458 5.479 1.00 72.05 H new ATOM 0 HG21 THR A 37 8.529 9.185 5.755 1.00 31.12 H new ATOM 0 HG22 THR A 37 9.567 10.341 4.886 1.00 31.12 H new ATOM 0 HG23 THR A 37 8.307 10.935 5.994 1.00 31.12 H new ATOM 552 N PHE A 38 9.116 11.490 1.530 1.00 41.24 N ATOM 553 CA PHE A 38 10.390 11.664 0.841 1.00 32.20 C ATOM 554 C PHE A 38 10.731 13.144 0.694 1.00 61.33 C ATOM 555 O PHE A 38 11.901 13.527 0.704 1.00 40.22 O ATOM 556 CB PHE A 38 10.344 11.000 -0.537 1.00 34.23 C ATOM 557 CG PHE A 38 11.697 10.619 -1.064 1.00 44.35 C ATOM 558 CD1 PHE A 38 12.370 9.520 -0.556 1.00 33.32 C ATOM 559 CD2 PHE A 38 12.297 11.361 -2.069 1.00 63.34 C ATOM 560 CE1 PHE A 38 13.616 9.168 -1.039 1.00 72.02 C ATOM 561 CE2 PHE A 38 13.543 11.014 -2.557 1.00 62.51 C ATOM 562 CZ PHE A 38 14.203 9.915 -2.042 1.00 32.02 C ATOM 0 H PHE A 38 8.365 11.127 0.943 1.00 41.24 H new ATOM 0 HA PHE A 38 11.166 11.188 1.440 1.00 32.20 H new ATOM 0 HB2 PHE A 38 9.720 10.108 -0.481 1.00 34.23 H new ATOM 0 HB3 PHE A 38 9.866 11.679 -1.243 1.00 34.23 H new ATOM 0 HD1 PHE A 38 11.915 8.931 0.227 1.00 33.32 H new ATOM 0 HD2 PHE A 38 11.785 12.221 -2.476 1.00 63.34 H new ATOM 0 HE1 PHE A 38 14.130 8.310 -0.633 1.00 72.02 H new ATOM 0 HE2 PHE A 38 14.000 11.601 -3.340 1.00 62.51 H new ATOM 0 HZ PHE A 38 15.176 9.640 -2.423 1.00 32.02 H new ATOM 572 N LYS A 39 9.701 13.971 0.556 1.00 12.41 N ATOM 573 CA LYS A 39 9.889 15.410 0.407 1.00 33.42 C ATOM 574 C LYS A 39 10.626 15.989 1.610 1.00 0.50 C ATOM 575 O LYS A 39 11.413 16.927 1.476 1.00 32.04 O ATOM 576 CB LYS A 39 8.537 16.107 0.240 1.00 73.33 C ATOM 577 CG LYS A 39 7.745 15.618 -0.960 1.00 73.45 C ATOM 578 CD LYS A 39 8.384 16.056 -2.267 1.00 42.41 C ATOM 579 CE LYS A 39 8.048 17.503 -2.594 1.00 11.31 C ATOM 580 NZ LYS A 39 6.688 17.637 -3.186 1.00 32.45 N ATOM 0 H LYS A 39 8.727 13.670 0.544 1.00 12.41 H new ATOM 0 HA LYS A 39 10.492 15.582 -0.484 1.00 33.42 H new ATOM 0 HB2 LYS A 39 7.945 15.954 1.142 1.00 73.33 H new ATOM 0 HB3 LYS A 39 8.700 17.180 0.144 1.00 73.33 H new ATOM 0 HG2 LYS A 39 7.678 14.530 -0.934 1.00 73.45 H new ATOM 0 HG3 LYS A 39 6.726 16.002 -0.906 1.00 73.45 H new ATOM 0 HD2 LYS A 39 9.466 15.938 -2.202 1.00 42.41 H new ATOM 0 HD3 LYS A 39 8.041 15.410 -3.075 1.00 42.41 H new ATOM 0 HE2 LYS A 39 8.110 18.104 -1.687 1.00 11.31 H new ATOM 0 HE3 LYS A 39 8.788 17.899 -3.290 1.00 11.31 H new ATOM 0 HZ1 LYS A 39 6.497 18.638 -3.395 1.00 32.45 H new ATOM 0 HZ2 LYS A 39 6.636 17.084 -4.065 1.00 32.45 H new ATOM 0 HZ3 LYS A 39 5.980 17.283 -2.512 1.00 32.45 H new ATOM 594 N LYS A 40 10.368 15.425 2.785 1.00 52.11 N ATOM 595 CA LYS A 40 11.009 15.884 4.012 1.00 75.52 C ATOM 596 C LYS A 40 12.459 15.416 4.075 1.00 1.24 C ATOM 597 O LYS A 40 13.366 16.206 4.341 1.00 55.33 O ATOM 598 CB LYS A 40 10.242 15.371 5.234 1.00 45.44 C ATOM 599 CG LYS A 40 8.733 15.450 5.082 1.00 2.43 C ATOM 600 CD LYS A 40 8.285 16.848 4.688 1.00 33.31 C ATOM 601 CE LYS A 40 8.678 17.876 5.737 1.00 2.14 C ATOM 602 NZ LYS A 40 7.834 19.100 5.658 1.00 42.41 N ATOM 0 H LYS A 40 9.719 14.649 2.914 1.00 52.11 H new ATOM 0 HA LYS A 40 10.997 16.974 4.014 1.00 75.52 H new ATOM 0 HB2 LYS A 40 10.526 14.336 5.422 1.00 45.44 H new ATOM 0 HB3 LYS A 40 10.541 15.948 6.109 1.00 45.44 H new ATOM 0 HG2 LYS A 40 8.404 14.735 4.327 1.00 2.43 H new ATOM 0 HG3 LYS A 40 8.256 15.165 6.020 1.00 2.43 H new ATOM 0 HD2 LYS A 40 8.729 17.117 3.730 1.00 33.31 H new ATOM 0 HD3 LYS A 40 7.203 16.860 4.553 1.00 33.31 H new ATOM 0 HE2 LYS A 40 8.586 17.435 6.730 1.00 2.14 H new ATOM 0 HE3 LYS A 40 9.725 18.148 5.605 1.00 2.14 H new ATOM 0 HZ1 LYS A 40 8.134 19.776 6.389 1.00 42.41 H new ATOM 0 HZ2 LYS A 40 7.941 19.535 4.720 1.00 42.41 H new ATOM 0 HZ3 LYS A 40 6.837 18.845 5.810 1.00 42.41 H new ATOM 616 N CYS A 41 12.672 14.128 3.829 1.00 22.12 N ATOM 617 CA CYS A 41 14.013 13.555 3.857 1.00 15.03 C ATOM 618 C CYS A 41 14.897 14.187 2.786 1.00 12.02 C ATOM 619 O CYS A 41 16.097 14.371 2.988 1.00 72.21 O ATOM 620 CB CYS A 41 13.947 12.040 3.652 1.00 52.44 C ATOM 621 SG CYS A 41 15.573 11.248 3.435 1.00 11.22 S ATOM 0 H CYS A 41 11.933 13.461 3.608 1.00 22.12 H new ATOM 0 HA CYS A 41 14.450 13.764 4.833 1.00 15.03 H new ATOM 0 HB2 CYS A 41 13.447 11.590 4.509 1.00 52.44 H new ATOM 0 HB3 CYS A 41 13.332 11.829 2.777 1.00 52.44 H new ATOM 626 N GLN A 42 14.294 14.517 1.648 1.00 3.14 N ATOM 627 CA GLN A 42 15.027 15.128 0.546 1.00 62.12 C ATOM 628 C GLN A 42 15.678 16.436 0.983 1.00 23.23 C ATOM 629 O GLN A 42 16.803 16.744 0.587 1.00 33.34 O ATOM 630 CB GLN A 42 14.092 15.381 -0.638 1.00 30.01 C ATOM 631 CG GLN A 42 13.834 14.145 -1.485 1.00 5.12 C ATOM 632 CD GLN A 42 14.892 13.937 -2.551 1.00 2.33 C ATOM 633 OE1 GLN A 42 15.989 13.455 -2.267 1.00 60.54 O ATOM 634 NE2 GLN A 42 14.568 14.301 -3.786 1.00 10.42 N ATOM 0 H GLN A 42 13.301 14.372 1.466 1.00 3.14 H new ATOM 0 HA GLN A 42 15.813 14.438 0.239 1.00 62.12 H new ATOM 0 HB2 GLN A 42 13.141 15.760 -0.264 1.00 30.01 H new ATOM 0 HB3 GLN A 42 14.520 16.160 -1.268 1.00 30.01 H new ATOM 0 HG2 GLN A 42 13.797 13.268 -0.839 1.00 5.12 H new ATOM 0 HG3 GLN A 42 12.857 14.232 -1.960 1.00 5.12 H new ATOM 0 HE21 GLN A 42 13.647 14.696 -3.976 1.00 10.42 H new ATOM 0 HE22 GLN A 42 15.240 14.185 -4.545 1.00 10.42 H new ATOM 643 N ASP A 43 14.965 17.201 1.801 1.00 14.43 N ATOM 644 CA ASP A 43 15.473 18.476 2.293 1.00 3.54 C ATOM 645 C ASP A 43 16.600 18.260 3.299 1.00 14.53 C ATOM 646 O ASP A 43 17.631 18.931 3.246 1.00 42.50 O ATOM 647 CB ASP A 43 14.346 19.285 2.937 1.00 0.32 C ATOM 648 CG ASP A 43 14.566 20.781 2.818 1.00 34.34 C ATOM 649 OD1 ASP A 43 15.547 21.284 3.404 1.00 14.22 O ATOM 650 OD2 ASP A 43 13.756 21.448 2.140 1.00 20.43 O ATOM 0 H ASP A 43 14.033 16.960 2.138 1.00 14.43 H new ATOM 0 HA ASP A 43 15.869 19.033 1.444 1.00 3.54 H new ATOM 0 HB2 ASP A 43 13.399 19.021 2.466 1.00 0.32 H new ATOM 0 HB3 ASP A 43 14.265 19.015 3.990 1.00 0.32 H new ATOM 655 N LEU A 44 16.395 17.321 4.216 1.00 40.10 N ATOM 656 CA LEU A 44 17.393 17.017 5.236 1.00 70.24 C ATOM 657 C LEU A 44 18.744 16.706 4.600 1.00 60.24 C ATOM 658 O LEU A 44 19.764 17.291 4.966 1.00 42.01 O ATOM 659 CB LEU A 44 16.934 15.833 6.089 1.00 11.44 C ATOM 660 CG LEU A 44 15.617 16.020 6.843 1.00 54.41 C ATOM 661 CD1 LEU A 44 15.339 14.823 7.739 1.00 43.05 C ATOM 662 CD2 LEU A 44 15.647 17.304 7.660 1.00 52.14 C ATOM 0 H LEU A 44 15.547 16.757 4.274 1.00 40.10 H new ATOM 0 HA LEU A 44 17.505 17.894 5.873 1.00 70.24 H new ATOM 0 HB2 LEU A 44 16.839 14.961 5.443 1.00 11.44 H new ATOM 0 HB3 LEU A 44 17.716 15.609 6.814 1.00 11.44 H new ATOM 0 HG LEU A 44 14.811 16.096 6.113 1.00 54.41 H new ATOM 0 HD11 LEU A 44 14.398 14.975 8.267 1.00 43.05 H new ATOM 0 HD12 LEU A 44 15.273 13.921 7.131 1.00 43.05 H new ATOM 0 HD13 LEU A 44 16.147 14.714 8.462 1.00 43.05 H new ATOM 0 HD21 LEU A 44 14.702 17.420 8.190 1.00 52.14 H new ATOM 0 HD22 LEU A 44 16.463 17.258 8.381 1.00 52.14 H new ATOM 0 HD23 LEU A 44 15.798 18.155 6.995 1.00 52.14 H new ATOM 674 N LEU A 45 18.744 15.783 3.644 1.00 12.00 N ATOM 675 CA LEU A 45 19.969 15.395 2.954 1.00 4.53 C ATOM 676 C LEU A 45 20.540 16.565 2.159 1.00 51.31 C ATOM 677 O LEU A 45 21.744 16.631 1.908 1.00 32.02 O ATOM 678 CB LEU A 45 19.701 14.213 2.022 1.00 22.31 C ATOM 679 CG LEU A 45 19.219 12.926 2.692 1.00 21.35 C ATOM 680 CD1 LEU A 45 19.018 11.829 1.659 1.00 75.43 C ATOM 681 CD2 LEU A 45 20.206 12.479 3.761 1.00 10.13 C ATOM 0 H LEU A 45 17.909 15.289 3.329 1.00 12.00 H new ATOM 0 HA LEU A 45 20.701 15.098 3.705 1.00 4.53 H new ATOM 0 HB2 LEU A 45 18.956 14.517 1.287 1.00 22.31 H new ATOM 0 HB3 LEU A 45 20.617 13.993 1.474 1.00 22.31 H new ATOM 0 HG LEU A 45 18.260 13.126 3.171 1.00 21.35 H new ATOM 0 HD11 LEU A 45 18.675 10.921 2.155 1.00 75.43 H new ATOM 0 HD12 LEU A 45 18.273 12.148 0.930 1.00 75.43 H new ATOM 0 HD13 LEU A 45 19.962 11.631 1.151 1.00 75.43 H new ATOM 0 HD21 LEU A 45 19.847 11.562 4.227 1.00 10.13 H new ATOM 0 HD22 LEU A 45 21.179 12.297 3.305 1.00 10.13 H new ATOM 0 HD23 LEU A 45 20.300 13.258 4.518 1.00 10.13 H new ATOM 693 N HIS A 46 19.668 17.489 1.766 1.00 32.43 N ATOM 694 CA HIS A 46 20.085 18.658 1.002 1.00 43.45 C ATOM 695 C HIS A 46 20.020 19.919 1.858 1.00 1.13 C ATOM 696 O HIS A 46 20.679 20.916 1.563 1.00 43.52 O ATOM 697 CB HIS A 46 19.206 18.824 -0.238 1.00 53.01 C ATOM 698 CG HIS A 46 19.707 18.072 -1.433 1.00 15.23 C ATOM 699 ND1 HIS A 46 21.004 18.164 -1.890 1.00 40.43 N ATOM 700 CD2 HIS A 46 19.076 17.210 -2.264 1.00 43.13 C ATOM 701 CE1 HIS A 46 21.150 17.393 -2.953 1.00 32.13 C ATOM 702 NE2 HIS A 46 19.995 16.802 -3.200 1.00 54.23 N ATOM 0 H HIS A 46 18.668 17.450 1.965 1.00 32.43 H new ATOM 0 HA HIS A 46 21.118 18.506 0.688 1.00 43.45 H new ATOM 0 HB2 HIS A 46 18.196 18.488 -0.005 1.00 53.01 H new ATOM 0 HB3 HIS A 46 19.140 19.883 -0.487 1.00 53.01 H new ATOM 0 HD2 HIS A 46 18.043 16.901 -2.203 1.00 43.13 H new ATOM 0 HE1 HIS A 46 22.059 17.267 -3.523 1.00 32.13 H new ATOM 0 HE2 HIS A 46 19.815 16.149 -3.962 1.00 54.23 H new