USER MOD reduce.3.24.130724 H: found=0, std=0, add=508, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 510 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 6 LYS NZ :NH3+ -111:sc= 1.95 (180deg=0.199) USER MOD Set 1.2: A 39 SER OG : rot 27:sc= 1.51 USER MOD Set 2.1: A 34 TYR OH : rot 180:sc= 0.566 USER MOD Set 2.2: A 68 LYS NZ :NH3+ -156:sc= 0.86 (180deg=0.327) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0.586 K(o=0.59,f=-0.7) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 160:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -117:sc= -0.502 (180deg=-1.51!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 1.28 (180deg=1.28) USER MOD Single : A 38 HIS : no HD1:sc= 0 X(o=0,f=-5.9e-05) USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.108 USER MOD Single : A 44 SER OG : rot 42:sc= 0.126 USER MOD Single : A 48 LYS NZ :NH3+ 157:sc= 1.2 (180deg=0.556) USER MOD Single : A 51 LYS NZ :NH3+ 179:sc= 0.0339 (180deg=0.0337) USER MOD Single : A 59 THR OG1 : rot 57:sc= 0.629 USER MOD Single : A 62 TYR OH : rot -32:sc= 0.284 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 LYS NZ :NH3+ -179:sc= 1.8 (180deg=1.8) USER MOD Single : A 69 HIS : no HD1:sc=-0.00753 X(o=-0.0075,f=-0.3) USER MOD Single : A 73 LYS NZ :NH3+ 174:sc= 1.21 (180deg=1.19) USER MOD ----------------------------------------------------------------- ATOM 52 N LYS A 4 -6.938 12.612 -0.010 1.00 0.00 N ATOM 53 CA LYS A 4 -7.020 11.725 1.177 1.00 0.00 C ATOM 54 C LYS A 4 -5.592 11.307 1.647 1.00 0.00 C ATOM 55 O LYS A 4 -4.805 10.747 0.874 1.00 0.00 O ATOM 56 CB LYS A 4 -7.874 10.469 0.823 1.00 0.00 C ATOM 57 CG LYS A 4 -8.283 9.628 2.056 1.00 0.00 C ATOM 58 CD LYS A 4 -7.962 8.129 1.905 1.00 0.00 C ATOM 59 CE LYS A 4 -8.127 7.318 3.210 1.00 0.00 C ATOM 60 NZ LYS A 4 -9.547 7.243 3.666 1.00 0.00 N ATOM 0 HA LYS A 4 -7.498 12.262 1.997 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -8.774 10.789 0.297 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.310 9.839 0.135 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -7.771 10.015 2.937 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -9.352 9.748 2.230 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.612 7.704 1.140 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.937 8.021 1.549 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -7.745 6.309 3.056 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -7.521 7.772 3.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -9.601 6.688 4.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -9.907 8.203 3.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.124 6.785 2.932 1.00 0.00 H new ATOM 74 N GLN A 5 -5.301 11.515 2.937 1.00 0.00 N ATOM 75 CA GLN A 5 -4.020 11.094 3.563 1.00 0.00 C ATOM 76 C GLN A 5 -3.749 9.549 3.539 1.00 0.00 C ATOM 77 O GLN A 5 -4.623 8.717 3.263 1.00 0.00 O ATOM 78 CB GLN A 5 -3.976 11.662 5.011 1.00 0.00 C ATOM 79 CG GLN A 5 -3.517 13.132 5.134 1.00 0.00 C ATOM 80 CD GLN A 5 -4.479 14.200 4.629 1.00 0.00 C ATOM 81 OE1 GLN A 5 -5.697 14.045 4.604 1.00 0.00 O ATOM 82 NE2 GLN A 5 -3.974 15.333 4.213 1.00 0.00 N ATOM 0 H GLN A 5 -5.939 11.978 3.584 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.212 11.506 2.958 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.970 11.572 5.448 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.308 11.040 5.607 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.306 13.335 6.184 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.577 13.240 4.594 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.964 15.477 4.227 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.590 16.072 3.874 1.00 0.00 H new ATOM 91 N LYS A 6 -2.476 9.202 3.754 1.00 0.00 N ATOM 92 CA LYS A 6 -1.920 7.877 3.400 1.00 0.00 C ATOM 93 C LYS A 6 -2.331 6.723 4.364 1.00 0.00 C ATOM 94 O LYS A 6 -2.900 6.929 5.442 1.00 0.00 O ATOM 95 CB LYS A 6 -0.383 8.002 3.251 1.00 0.00 C ATOM 96 CG LYS A 6 0.202 9.105 2.360 1.00 0.00 C ATOM 97 CD LYS A 6 -0.147 9.214 0.879 1.00 0.00 C ATOM 98 CE LYS A 6 -1.556 9.647 0.487 1.00 0.00 C ATOM 99 NZ LYS A 6 -1.559 9.997 -0.954 1.00 0.00 N ATOM 0 H LYS A 6 -1.794 9.829 4.180 1.00 0.00 H new ATOM 0 HA LYS A 6 -2.361 7.582 2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 6 0.032 8.134 4.250 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.013 7.048 2.876 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.068 10.056 2.818 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.287 9.018 2.422 1.00 0.00 H new ATOM 0 HD2 LYS A 6 0.552 9.916 0.426 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.038 8.241 0.424 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -2.267 8.844 0.683 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -1.869 10.503 1.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -1.694 11.023 -1.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.652 9.720 -1.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -2.334 9.494 -1.432 1.00 0.00 H new ATOM 113 N SER A 7 -2.132 5.481 3.909 1.00 0.00 N ATOM 114 CA SER A 7 -2.578 4.268 4.640 1.00 0.00 C ATOM 115 C SER A 7 -1.548 3.133 4.398 1.00 0.00 C ATOM 116 O SER A 7 -1.249 2.817 3.242 1.00 0.00 O ATOM 117 CB SER A 7 -3.982 3.855 4.145 1.00 0.00 C ATOM 118 OG SER A 7 -4.939 4.890 4.408 1.00 0.00 O ATOM 0 H SER A 7 -1.660 5.278 3.028 1.00 0.00 H new ATOM 0 HA SER A 7 -2.639 4.469 5.710 1.00 0.00 H new ATOM 0 HB2 SER A 7 -3.949 3.647 3.076 1.00 0.00 H new ATOM 0 HB3 SER A 7 -4.291 2.934 4.639 1.00 0.00 H new ATOM 0 HG SER A 7 -5.821 4.610 4.086 1.00 0.00 H new ATOM 124 N GLU A 8 -1.014 2.559 5.481 1.00 0.00 N ATOM 125 CA GLU A 8 0.083 1.559 5.414 1.00 0.00 C ATOM 126 C GLU A 8 -0.352 0.290 6.217 1.00 0.00 C ATOM 127 O GLU A 8 -0.255 0.258 7.448 1.00 0.00 O ATOM 128 CB GLU A 8 1.405 2.171 5.958 1.00 0.00 C ATOM 129 CG GLU A 8 1.977 3.312 5.089 1.00 0.00 C ATOM 130 CD GLU A 8 3.277 3.900 5.614 1.00 0.00 C ATOM 131 OE1 GLU A 8 3.216 4.795 6.485 1.00 0.00 O ATOM 132 OE2 GLU A 8 4.359 3.501 5.131 1.00 0.00 O ATOM 0 H GLU A 8 -1.322 2.767 6.431 1.00 0.00 H new ATOM 0 HA GLU A 8 0.272 1.269 4.380 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.230 2.549 6.965 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.152 1.381 6.039 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.142 2.937 4.079 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.234 4.107 5.017 1.00 0.00 H new ATOM 139 N ILE A 9 -0.871 -0.740 5.523 1.00 0.00 N ATOM 140 CA ILE A 9 -1.424 -1.958 6.184 1.00 0.00 C ATOM 141 C ILE A 9 -0.370 -3.121 6.081 1.00 0.00 C ATOM 142 O ILE A 9 0.274 -3.344 5.048 1.00 0.00 O ATOM 143 CB ILE A 9 -2.822 -2.347 5.589 1.00 0.00 C ATOM 144 CG1 ILE A 9 -3.933 -1.277 5.813 1.00 0.00 C ATOM 145 CG2 ILE A 9 -3.370 -3.681 6.170 1.00 0.00 C ATOM 146 CD1 ILE A 9 -4.042 -0.202 4.731 1.00 0.00 C ATOM 0 H ILE A 9 -0.923 -0.762 4.505 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.602 -1.755 7.240 1.00 0.00 H new ATOM 0 HB ILE A 9 -2.615 -2.438 4.523 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.893 -1.787 5.891 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.753 -0.787 6.770 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.340 -3.901 5.723 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -2.674 -4.489 5.944 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.481 -3.589 7.250 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.845 0.490 4.985 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -3.101 0.343 4.664 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.258 -0.672 3.772 1.00 0.00 H new ATOM 158 N THR A 10 -0.268 -3.879 7.179 1.00 0.00 N ATOM 159 CA THR A 10 0.629 -5.057 7.308 1.00 0.00 C ATOM 160 C THR A 10 0.200 -6.287 6.445 1.00 0.00 C ATOM 161 O THR A 10 -0.961 -6.427 6.043 1.00 0.00 O ATOM 162 CB THR A 10 0.652 -5.369 8.839 1.00 0.00 C ATOM 163 OG1 THR A 10 1.071 -4.223 9.581 1.00 0.00 O ATOM 164 CG2 THR A 10 1.600 -6.465 9.296 1.00 0.00 C ATOM 0 H THR A 10 -0.811 -3.697 8.023 1.00 0.00 H new ATOM 0 HA THR A 10 1.621 -4.834 6.916 1.00 0.00 H new ATOM 0 HB THR A 10 -0.374 -5.688 9.020 1.00 0.00 H new ATOM 0 HG1 THR A 10 1.078 -4.437 10.537 1.00 0.00 H new ATOM 0 HG21 THR A 10 1.523 -6.586 10.377 1.00 0.00 H new ATOM 0 HG22 THR A 10 1.336 -7.402 8.806 1.00 0.00 H new ATOM 0 HG23 THR A 10 2.623 -6.194 9.033 1.00 0.00 H new ATOM 172 N ALA A 11 1.161 -7.183 6.163 1.00 0.00 N ATOM 173 CA ALA A 11 0.927 -8.370 5.320 1.00 0.00 C ATOM 174 C ALA A 11 -0.046 -9.448 5.876 1.00 0.00 C ATOM 175 O ALA A 11 -0.130 -9.689 7.084 1.00 0.00 O ATOM 176 CB ALA A 11 2.300 -8.989 4.999 1.00 0.00 C ATOM 0 H ALA A 11 2.117 -7.107 6.510 1.00 0.00 H new ATOM 0 HA ALA A 11 0.404 -8.013 4.433 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.164 -9.872 4.375 1.00 0.00 H new ATOM 0 HB2 ALA A 11 2.912 -8.260 4.468 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.797 -9.273 5.927 1.00 0.00 H new ATOM 382 N SER A 24 2.834 -14.831 1.669 1.00 0.00 N ATOM 383 CA SER A 24 2.719 -13.753 0.661 1.00 0.00 C ATOM 384 C SER A 24 3.145 -12.381 1.231 1.00 0.00 C ATOM 385 O SER A 24 2.610 -11.917 2.246 1.00 0.00 O ATOM 386 CB SER A 24 1.259 -13.738 0.151 1.00 0.00 C ATOM 387 OG SER A 24 1.017 -12.683 -0.778 1.00 0.00 O ATOM 0 HA SER A 24 3.399 -13.948 -0.168 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.033 -14.694 -0.322 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.582 -13.634 0.999 1.00 0.00 H new ATOM 0 HG SER A 24 0.218 -12.889 -1.306 1.00 0.00 H new ATOM 393 N LYS A 25 4.100 -11.716 0.563 1.00 0.00 N ATOM 394 CA LYS A 25 4.561 -10.378 0.994 1.00 0.00 C ATOM 395 C LYS A 25 3.533 -9.283 0.546 1.00 0.00 C ATOM 396 O LYS A 25 3.636 -8.731 -0.555 1.00 0.00 O ATOM 397 CB LYS A 25 5.976 -10.040 0.465 1.00 0.00 C ATOM 398 CG LYS A 25 7.139 -11.001 0.754 1.00 0.00 C ATOM 399 CD LYS A 25 7.316 -11.404 2.226 1.00 0.00 C ATOM 400 CE LYS A 25 8.775 -11.676 2.635 1.00 0.00 C ATOM 401 NZ LYS A 25 9.475 -10.398 2.961 1.00 0.00 N ATOM 0 H LYS A 25 4.567 -12.074 -0.270 1.00 0.00 H new ATOM 0 HA LYS A 25 4.624 -10.393 2.082 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.903 -9.931 -0.617 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.251 -9.064 0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.995 -11.905 0.163 1.00 0.00 H new ATOM 0 HG3 LYS A 25 8.064 -10.538 0.409 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.915 -10.612 2.859 1.00 0.00 H new ATOM 0 HD3 LYS A 25 6.723 -12.298 2.420 1.00 0.00 H new ATOM 0 HE2 LYS A 25 8.799 -12.341 3.499 1.00 0.00 H new ATOM 0 HE3 LYS A 25 9.296 -12.187 1.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 10.458 -10.600 3.235 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 9.469 -9.776 2.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.987 -9.926 3.748 1.00 0.00 H new ATOM 415 N ALA A 26 2.586 -8.949 1.427 1.00 0.00 N ATOM 416 CA ALA A 26 1.503 -7.986 1.129 1.00 0.00 C ATOM 417 C ALA A 26 1.770 -6.608 1.783 1.00 0.00 C ATOM 418 O ALA A 26 1.880 -6.486 3.003 1.00 0.00 O ATOM 419 CB ALA A 26 0.196 -8.646 1.579 1.00 0.00 C ATOM 0 H ALA A 26 2.542 -9.335 2.370 1.00 0.00 H new ATOM 0 HA ALA A 26 1.444 -7.763 0.064 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -0.638 -7.973 1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.051 -9.577 1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 26 0.244 -8.858 2.647 1.00 0.00 H new ATOM 425 N LYS A 27 1.929 -5.569 0.953 1.00 0.00 N ATOM 426 CA LYS A 27 2.022 -4.167 1.446 1.00 0.00 C ATOM 427 C LYS A 27 0.884 -3.346 0.766 1.00 0.00 C ATOM 428 O LYS A 27 0.813 -3.266 -0.468 1.00 0.00 O ATOM 429 CB LYS A 27 3.399 -3.524 1.151 1.00 0.00 C ATOM 430 CG LYS A 27 4.490 -3.747 2.217 1.00 0.00 C ATOM 431 CD LYS A 27 5.670 -4.658 1.858 1.00 0.00 C ATOM 432 CE LYS A 27 5.385 -6.152 1.723 1.00 0.00 C ATOM 433 NZ LYS A 27 4.942 -6.385 0.322 1.00 0.00 N ATOM 0 H LYS A 27 1.997 -5.660 -0.061 1.00 0.00 H new ATOM 0 HA LYS A 27 1.912 -4.167 2.530 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.763 -3.913 0.200 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.257 -2.451 1.024 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.892 -2.772 2.492 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.010 -4.157 3.106 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.092 -4.308 0.916 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.440 -4.529 2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.277 -6.737 1.948 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.614 -6.463 2.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.963 -6.737 0.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.989 -5.493 -0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.563 -7.089 -0.126 1.00 0.00 H new ATOM 447 N ARG A 28 0.019 -2.742 1.590 1.00 0.00 N ATOM 448 CA ARG A 28 -1.070 -1.860 1.100 1.00 0.00 C ATOM 449 C ARG A 28 -0.646 -0.408 1.470 1.00 0.00 C ATOM 450 O ARG A 28 -0.782 -0.007 2.628 1.00 0.00 O ATOM 451 CB ARG A 28 -2.469 -2.201 1.685 1.00 0.00 C ATOM 452 CG ARG A 28 -2.778 -3.684 1.946 1.00 0.00 C ATOM 453 CD ARG A 28 -4.237 -3.929 2.358 1.00 0.00 C ATOM 454 NE ARG A 28 -4.365 -5.366 2.718 1.00 0.00 N ATOM 455 CZ ARG A 28 -5.504 -6.037 2.840 1.00 0.00 C ATOM 456 NH1 ARG A 28 -6.686 -5.500 2.673 1.00 0.00 N ATOM 457 NH2 ARG A 28 -5.444 -7.302 3.140 1.00 0.00 N ATOM 0 H ARG A 28 0.045 -2.843 2.605 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.190 -1.995 0.025 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.583 -1.662 2.625 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.225 -1.813 1.002 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.559 -4.259 1.046 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.118 -4.055 2.730 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.508 -3.296 3.203 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -4.913 -3.677 1.541 1.00 0.00 H new ATOM 0 HE ARG A 28 -3.501 -5.882 2.886 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.768 -4.512 2.435 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.525 -6.070 2.781 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.538 -7.752 3.275 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.302 -7.844 3.240 1.00 0.00 H new ATOM 471 N GLU A 29 -0.062 0.306 0.506 1.00 0.00 N ATOM 472 CA GLU A 29 0.612 1.601 0.760 1.00 0.00 C ATOM 473 C GLU A 29 0.068 2.660 -0.238 1.00 0.00 C ATOM 474 O GLU A 29 -0.037 2.403 -1.448 1.00 0.00 O ATOM 475 CB GLU A 29 2.153 1.491 0.594 1.00 0.00 C ATOM 476 CG GLU A 29 2.857 0.722 1.726 1.00 0.00 C ATOM 477 CD GLU A 29 4.358 0.604 1.519 1.00 0.00 C ATOM 478 OE1 GLU A 29 5.083 1.618 1.624 1.00 0.00 O ATOM 479 OE2 GLU A 29 4.820 -0.512 1.204 1.00 0.00 O ATOM 0 H GLU A 29 -0.037 0.013 -0.471 1.00 0.00 H new ATOM 0 HA GLU A 29 0.403 1.895 1.789 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.371 0.999 -0.354 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.573 2.495 0.536 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.665 1.225 2.674 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.427 -0.277 1.802 1.00 0.00 H new ATOM 486 N ALA A 30 -0.237 3.856 0.277 1.00 0.00 N ATOM 487 CA ALA A 30 -0.540 5.021 -0.571 1.00 0.00 C ATOM 488 C ALA A 30 0.720 5.848 -0.970 1.00 0.00 C ATOM 489 O ALA A 30 1.381 6.379 -0.073 1.00 0.00 O ATOM 490 CB ALA A 30 -1.539 5.881 0.210 1.00 0.00 C ATOM 0 H ALA A 30 -0.281 4.046 1.278 1.00 0.00 H new ATOM 0 HA ALA A 30 -0.954 4.678 -1.519 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -1.798 6.762 -0.377 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -2.440 5.301 0.410 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -1.091 6.193 1.154 1.00 0.00 H new ATOM 496 N PRO A 31 1.028 6.054 -2.278 1.00 0.00 N ATOM 497 CA PRO A 31 2.036 7.084 -2.706 1.00 0.00 C ATOM 498 C PRO A 31 1.359 8.444 -3.075 1.00 0.00 C ATOM 499 O PRO A 31 0.821 9.122 -2.193 1.00 0.00 O ATOM 500 CB PRO A 31 2.797 6.289 -3.798 1.00 0.00 C ATOM 501 CG PRO A 31 1.705 5.446 -4.486 1.00 0.00 C ATOM 502 CD PRO A 31 0.806 5.014 -3.316 1.00 0.00 C ATOM 0 HA PRO A 31 2.735 7.458 -1.958 1.00 0.00 H new ATOM 0 HB2 PRO A 31 3.289 6.956 -4.506 1.00 0.00 H new ATOM 0 HB3 PRO A 31 3.572 5.658 -3.363 1.00 0.00 H new ATOM 0 HG2 PRO A 31 1.153 6.027 -5.225 1.00 0.00 H new ATOM 0 HG3 PRO A 31 2.128 4.587 -5.007 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -0.241 4.968 -3.615 1.00 0.00 H new ATOM 0 HD3 PRO A 31 1.077 4.023 -2.951 1.00 0.00 H new ATOM 510 N ILE A 32 1.388 8.856 -4.349 1.00 0.00 N ATOM 511 CA ILE A 32 1.078 10.247 -4.784 1.00 0.00 C ATOM 512 C ILE A 32 -0.161 10.299 -5.736 1.00 0.00 C ATOM 513 O ILE A 32 -0.189 9.658 -6.791 1.00 0.00 O ATOM 514 CB ILE A 32 2.331 10.951 -5.459 1.00 0.00 C ATOM 515 CG1 ILE A 32 3.025 10.133 -6.566 1.00 0.00 C ATOM 516 CG2 ILE A 32 3.308 11.383 -4.348 1.00 0.00 C ATOM 517 CD1 ILE A 32 4.194 10.818 -7.264 1.00 0.00 C ATOM 0 H ILE A 32 1.628 8.236 -5.123 1.00 0.00 H new ATOM 0 HA ILE A 32 0.829 10.803 -3.880 1.00 0.00 H new ATOM 0 HB ILE A 32 1.960 11.823 -5.997 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.382 9.199 -6.132 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.281 9.870 -7.318 1.00 0.00 H new ATOM 0 HG21 ILE A 32 4.175 11.869 -4.795 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.808 12.080 -3.675 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.632 10.506 -3.787 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.606 10.152 -8.023 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.848 11.737 -7.737 1.00 0.00 H new ATOM 0 HD13 ILE A 32 4.966 11.055 -6.532 1.00 0.00 H new ATOM 529 N LYS A 33 -1.143 11.144 -5.387 1.00 0.00 N ATOM 530 CA LYS A 33 -2.318 11.451 -6.268 1.00 0.00 C ATOM 531 C LYS A 33 -2.027 12.236 -7.596 1.00 0.00 C ATOM 532 O LYS A 33 -2.801 12.128 -8.547 1.00 0.00 O ATOM 533 CB LYS A 33 -3.386 12.199 -5.420 1.00 0.00 C ATOM 534 CG LYS A 33 -4.819 11.621 -5.429 1.00 0.00 C ATOM 535 CD LYS A 33 -4.909 10.195 -4.864 1.00 0.00 C ATOM 536 CE LYS A 33 -6.188 9.838 -4.084 1.00 0.00 C ATOM 537 NZ LYS A 33 -7.422 9.836 -4.915 1.00 0.00 N ATOM 0 H LYS A 33 -1.161 11.639 -4.495 1.00 0.00 H new ATOM 0 HA LYS A 33 -2.669 10.483 -6.625 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.039 12.228 -4.387 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.434 13.230 -5.769 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.470 12.275 -4.848 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.196 11.622 -6.452 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.809 9.494 -5.693 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -4.054 10.035 -4.207 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.064 8.853 -3.634 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -6.313 10.549 -3.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -8.239 9.587 -4.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.566 10.781 -5.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -7.324 9.138 -5.680 1.00 0.00 H new ATOM 551 N TYR A 34 -0.920 12.992 -7.631 1.00 0.00 N ATOM 552 CA TYR A 34 -0.375 13.615 -8.871 1.00 0.00 C ATOM 553 C TYR A 34 -0.015 12.623 -10.030 1.00 0.00 C ATOM 554 O TYR A 34 -0.364 12.892 -11.180 1.00 0.00 O ATOM 555 CB TYR A 34 0.829 14.462 -8.382 1.00 0.00 C ATOM 556 CG TYR A 34 1.511 15.354 -9.425 1.00 0.00 C ATOM 557 CD1 TYR A 34 0.942 16.575 -9.818 1.00 0.00 C ATOM 558 CD2 TYR A 34 2.741 14.975 -9.981 1.00 0.00 C ATOM 559 CE1 TYR A 34 1.594 17.397 -10.739 1.00 0.00 C ATOM 560 CE2 TYR A 34 3.392 15.798 -10.903 1.00 0.00 C ATOM 561 CZ TYR A 34 2.823 17.015 -11.272 1.00 0.00 C ATOM 562 OH TYR A 34 3.479 17.868 -12.109 1.00 0.00 O ATOM 0 H TYR A 34 -0.365 13.197 -6.800 1.00 0.00 H new ATOM 0 HA TYR A 34 -1.141 14.219 -9.358 1.00 0.00 H new ATOM 0 HB2 TYR A 34 0.489 15.095 -7.562 1.00 0.00 H new ATOM 0 HB3 TYR A 34 1.578 13.784 -7.972 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -0.008 16.881 -9.405 1.00 0.00 H new ATOM 0 HD2 TYR A 34 3.190 14.036 -9.693 1.00 0.00 H new ATOM 0 HE1 TYR A 34 1.144 18.332 -11.039 1.00 0.00 H new ATOM 0 HE2 TYR A 34 4.336 15.491 -11.329 1.00 0.00 H new ATOM 0 HH TYR A 34 4.322 17.460 -12.397 1.00 0.00 H new ATOM 572 N TRP A 35 0.665 11.509 -9.723 1.00 0.00 N ATOM 573 CA TRP A 35 0.966 10.437 -10.714 1.00 0.00 C ATOM 574 C TRP A 35 -0.201 9.416 -10.895 1.00 0.00 C ATOM 575 O TRP A 35 -0.564 9.145 -12.040 1.00 0.00 O ATOM 576 CB TRP A 35 2.291 9.802 -10.246 1.00 0.00 C ATOM 577 CG TRP A 35 3.074 8.894 -11.232 1.00 0.00 C ATOM 578 CD1 TRP A 35 2.593 7.747 -11.926 1.00 0.00 C ATOM 579 CD2 TRP A 35 4.446 8.929 -11.516 1.00 0.00 C ATOM 580 NE1 TRP A 35 3.612 7.091 -12.635 1.00 0.00 N ATOM 581 CE2 TRP A 35 4.746 7.830 -12.366 1.00 0.00 C ATOM 582 CE3 TRP A 35 5.500 9.807 -11.087 1.00 0.00 C ATOM 583 CZ2 TRP A 35 6.086 7.602 -12.790 1.00 0.00 C ATOM 584 CZ3 TRP A 35 6.797 9.562 -11.522 1.00 0.00 C ATOM 585 CH2 TRP A 35 7.088 8.471 -12.363 1.00 0.00 C ATOM 0 H TRP A 35 1.025 11.315 -8.789 1.00 0.00 H new ATOM 0 HA TRP A 35 1.072 10.846 -11.719 1.00 0.00 H new ATOM 0 HB2 TRP A 35 2.956 10.611 -9.943 1.00 0.00 H new ATOM 0 HB3 TRP A 35 2.078 9.214 -9.354 1.00 0.00 H new ATOM 0 HD1 TRP A 35 1.564 7.420 -11.909 1.00 0.00 H new ATOM 0 HE1 TRP A 35 3.532 6.257 -13.217 1.00 0.00 H new ATOM 0 HE3 TRP A 35 5.288 10.643 -10.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 6.322 6.767 -13.433 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 7.595 10.219 -11.210 1.00 0.00 H new ATOM 0 HH2 TRP A 35 8.106 8.305 -12.683 1.00 0.00 H new ATOM 596 N LEU A 36 -0.753 8.832 -9.814 1.00 0.00 N ATOM 597 CA LEU A 36 -1.806 7.796 -9.893 1.00 0.00 C ATOM 598 C LEU A 36 -3.109 8.275 -9.184 1.00 0.00 C ATOM 599 O LEU A 36 -3.026 8.602 -7.993 1.00 0.00 O ATOM 600 CB LEU A 36 -1.350 6.403 -9.376 1.00 0.00 C ATOM 601 CG LEU A 36 -0.609 6.298 -8.027 1.00 0.00 C ATOM 602 CD1 LEU A 36 -0.913 4.951 -7.351 1.00 0.00 C ATOM 603 CD2 LEU A 36 0.902 6.427 -8.268 1.00 0.00 C ATOM 0 H LEU A 36 -0.482 9.064 -8.859 1.00 0.00 H new ATOM 0 HA LEU A 36 -2.019 7.656 -10.953 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -2.237 5.772 -9.311 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -0.704 5.967 -10.138 1.00 0.00 H new ATOM 0 HG LEU A 36 -0.948 7.100 -7.371 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -0.383 4.893 -6.401 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -1.985 4.867 -7.174 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -0.587 4.137 -7.999 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.430 6.353 -7.317 1.00 0.00 H new ATOM 0 HD22 LEU A 36 1.234 5.628 -8.930 1.00 0.00 H new ATOM 0 HD23 LEU A 36 1.116 7.392 -8.728 1.00 0.00 H new ATOM 615 N PRO A 37 -4.328 8.296 -9.794 1.00 0.00 N ATOM 616 CA PRO A 37 -5.553 8.842 -9.112 1.00 0.00 C ATOM 617 C PRO A 37 -6.153 8.068 -7.904 1.00 0.00 C ATOM 618 O PRO A 37 -7.063 8.591 -7.258 1.00 0.00 O ATOM 619 CB PRO A 37 -6.548 8.989 -10.295 1.00 0.00 C ATOM 620 CG PRO A 37 -6.112 7.906 -11.305 1.00 0.00 C ATOM 621 CD PRO A 37 -4.575 7.917 -11.201 1.00 0.00 C ATOM 0 HA PRO A 37 -5.298 9.762 -8.586 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -7.577 8.836 -9.969 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.497 9.985 -10.735 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -6.525 6.930 -11.050 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -6.448 8.140 -12.315 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.150 6.941 -11.434 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.131 8.632 -11.893 1.00 0.00 H new ATOM 629 N HIS A 38 -5.642 6.880 -7.555 1.00 0.00 N ATOM 630 CA HIS A 38 -5.955 6.182 -6.288 1.00 0.00 C ATOM 631 C HIS A 38 -4.624 5.827 -5.562 1.00 0.00 C ATOM 632 O HIS A 38 -4.035 4.769 -5.809 1.00 0.00 O ATOM 633 CB HIS A 38 -6.789 4.939 -6.685 1.00 0.00 C ATOM 634 CG HIS A 38 -7.316 4.099 -5.505 1.00 0.00 C ATOM 635 ND1 HIS A 38 -6.552 3.103 -4.913 1.00 0.00 N ATOM 636 CD2 HIS A 38 -8.559 4.199 -4.829 1.00 0.00 C ATOM 637 CE1 HIS A 38 -7.383 2.683 -3.912 1.00 0.00 C ATOM 638 NE2 HIS A 38 -8.608 3.285 -3.785 1.00 0.00 N ATOM 0 H HIS A 38 -4.991 6.365 -8.148 1.00 0.00 H new ATOM 0 HA HIS A 38 -6.528 6.789 -5.587 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -7.638 5.267 -7.285 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -6.178 4.299 -7.321 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -9.351 4.886 -5.088 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -7.081 1.896 -3.237 1.00 0.00 H new ATOM 0 HE2 HIS A 38 -9.351 3.110 -3.109 1.00 0.00 H new ATOM 647 N SER A 39 -4.206 6.665 -4.602 1.00 0.00 N ATOM 648 CA SER A 39 -3.107 6.314 -3.674 1.00 0.00 C ATOM 649 C SER A 39 -3.562 5.265 -2.611 1.00 0.00 C ATOM 650 O SER A 39 -4.250 5.601 -1.642 1.00 0.00 O ATOM 651 CB SER A 39 -2.561 7.586 -2.985 1.00 0.00 C ATOM 652 OG SER A 39 -3.516 8.190 -2.107 1.00 0.00 O ATOM 0 H SER A 39 -4.607 7.589 -4.444 1.00 0.00 H new ATOM 0 HA SER A 39 -2.309 5.859 -4.260 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.664 7.332 -2.420 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.265 8.308 -3.746 1.00 0.00 H new ATOM 0 HG SER A 39 -4.139 7.507 -1.782 1.00 0.00 H new ATOM 658 N GLY A 40 -3.153 4.018 -2.835 1.00 0.00 N ATOM 659 CA GLY A 40 -3.457 2.882 -1.945 1.00 0.00 C ATOM 660 C GLY A 40 -3.521 1.574 -2.739 1.00 0.00 C ATOM 661 O GLY A 40 -4.615 1.143 -3.111 1.00 0.00 O ATOM 0 H GLY A 40 -2.594 3.757 -3.647 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -2.694 2.806 -1.171 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.408 3.054 -1.440 1.00 0.00 H new ATOM 665 N ALA A 41 -2.351 0.981 -3.019 1.00 0.00 N ATOM 666 CA ALA A 41 -2.252 -0.211 -3.892 1.00 0.00 C ATOM 667 C ALA A 41 -1.745 -1.457 -3.109 1.00 0.00 C ATOM 668 O ALA A 41 -0.602 -1.489 -2.633 1.00 0.00 O ATOM 669 CB ALA A 41 -1.338 0.139 -5.080 1.00 0.00 C ATOM 0 H ALA A 41 -1.455 1.304 -2.655 1.00 0.00 H new ATOM 0 HA ALA A 41 -3.241 -0.480 -4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.250 -0.725 -5.738 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -1.765 0.975 -5.634 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -0.351 0.416 -4.710 1.00 0.00 H new ATOM 675 N THR A 42 -2.608 -2.476 -3.009 1.00 0.00 N ATOM 676 CA THR A 42 -2.287 -3.768 -2.350 1.00 0.00 C ATOM 677 C THR A 42 -1.601 -4.774 -3.313 1.00 0.00 C ATOM 678 O THR A 42 -2.264 -5.420 -4.128 1.00 0.00 O ATOM 679 CB THR A 42 -3.553 -4.332 -1.634 1.00 0.00 C ATOM 680 OG1 THR A 42 -3.226 -5.539 -0.947 1.00 0.00 O ATOM 681 CG2 THR A 42 -4.793 -4.644 -2.458 1.00 0.00 C ATOM 0 H THR A 42 -3.556 -2.436 -3.382 1.00 0.00 H new ATOM 0 HA THR A 42 -1.539 -3.589 -1.577 1.00 0.00 H new ATOM 0 HB THR A 42 -3.829 -3.490 -1.000 1.00 0.00 H new ATOM 0 HG1 THR A 42 -4.025 -5.887 -0.498 1.00 0.00 H new ATOM 0 HG21 THR A 42 -5.577 -5.026 -1.805 1.00 0.00 H new ATOM 0 HG22 THR A 42 -5.141 -3.736 -2.950 1.00 0.00 H new ATOM 0 HG23 THR A 42 -4.550 -5.394 -3.211 1.00 0.00 H new ATOM 689 N TRP A 43 -0.270 -4.922 -3.199 1.00 0.00 N ATOM 690 CA TRP A 43 0.472 -5.983 -3.939 1.00 0.00 C ATOM 691 C TRP A 43 0.758 -7.178 -2.981 1.00 0.00 C ATOM 692 O TRP A 43 1.662 -7.087 -2.146 1.00 0.00 O ATOM 693 CB TRP A 43 1.758 -5.383 -4.547 1.00 0.00 C ATOM 694 CG TRP A 43 2.438 -6.267 -5.661 1.00 0.00 C ATOM 695 CD1 TRP A 43 2.617 -7.686 -5.683 1.00 0.00 C ATOM 696 CD2 TRP A 43 3.077 -5.829 -6.830 1.00 0.00 C ATOM 697 NE1 TRP A 43 3.294 -8.124 -6.826 1.00 0.00 N ATOM 698 CE2 TRP A 43 3.600 -6.967 -7.505 1.00 0.00 C ATOM 699 CE3 TRP A 43 3.305 -4.520 -7.363 1.00 0.00 C ATOM 700 CZ2 TRP A 43 4.383 -6.802 -8.682 1.00 0.00 C ATOM 701 CZ3 TRP A 43 4.073 -4.388 -8.517 1.00 0.00 C ATOM 702 CH2 TRP A 43 4.614 -5.517 -9.163 1.00 0.00 C ATOM 0 H TRP A 43 0.318 -4.332 -2.610 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.126 -6.367 -4.766 1.00 0.00 H new ATOM 0 HB2 TRP A 43 1.521 -4.407 -4.972 1.00 0.00 H new ATOM 0 HB3 TRP A 43 2.478 -5.216 -3.746 1.00 0.00 H new ATOM 0 HD1 TRP A 43 2.268 -8.346 -4.903 1.00 0.00 H new ATOM 0 HE1 TRP A 43 3.512 -9.084 -7.095 1.00 0.00 H new ATOM 0 HE3 TRP A 43 2.888 -3.650 -6.878 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 4.791 -7.661 -9.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 4.257 -3.404 -8.923 1.00 0.00 H new ATOM 0 HH2 TRP A 43 5.219 -5.383 -10.048 1.00 0.00 H new ATOM 713 N SER A 44 0.023 -8.289 -3.143 1.00 0.00 N ATOM 714 CA SER A 44 0.244 -9.532 -2.359 1.00 0.00 C ATOM 715 C SER A 44 1.117 -10.577 -3.106 1.00 0.00 C ATOM 716 O SER A 44 0.625 -11.381 -3.902 1.00 0.00 O ATOM 717 CB SER A 44 -1.134 -10.089 -1.906 1.00 0.00 C ATOM 718 OG SER A 44 -2.012 -10.398 -2.990 1.00 0.00 O ATOM 0 H SER A 44 -0.740 -8.360 -3.816 1.00 0.00 H new ATOM 0 HA SER A 44 0.830 -9.291 -1.472 1.00 0.00 H new ATOM 0 HB2 SER A 44 -0.975 -10.988 -1.311 1.00 0.00 H new ATOM 0 HB3 SER A 44 -1.616 -9.358 -1.256 1.00 0.00 H new ATOM 0 HG SER A 44 -1.506 -10.833 -3.707 1.00 0.00 H new ATOM 724 N GLY A 45 2.431 -10.584 -2.823 1.00 0.00 N ATOM 725 CA GLY A 45 3.360 -11.570 -3.428 1.00 0.00 C ATOM 726 C GLY A 45 4.826 -11.121 -3.412 1.00 0.00 C ATOM 727 O GLY A 45 5.610 -11.577 -2.580 1.00 0.00 O ATOM 0 H GLY A 45 2.877 -9.925 -2.184 1.00 0.00 H new ATOM 0 HA2 GLY A 45 3.272 -12.515 -2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 45 3.057 -11.758 -4.458 1.00 0.00 H new ATOM 731 N ARG A 46 5.167 -10.232 -4.350 1.00 0.00 N ATOM 732 CA ARG A 46 6.530 -9.637 -4.471 1.00 0.00 C ATOM 733 C ARG A 46 6.838 -8.594 -3.355 1.00 0.00 C ATOM 734 O ARG A 46 5.939 -7.979 -2.765 1.00 0.00 O ATOM 735 CB ARG A 46 6.551 -9.062 -5.914 1.00 0.00 C ATOM 736 CG ARG A 46 7.836 -8.416 -6.464 1.00 0.00 C ATOM 737 CD ARG A 46 7.846 -6.884 -6.326 1.00 0.00 C ATOM 738 NE ARG A 46 9.121 -6.301 -6.815 1.00 0.00 N ATOM 739 CZ ARG A 46 9.357 -5.879 -8.057 1.00 0.00 C ATOM 740 NH1 ARG A 46 8.499 -5.988 -9.040 1.00 0.00 N ATOM 741 NH2 ARG A 46 10.510 -5.332 -8.312 1.00 0.00 N ATOM 0 H ARG A 46 4.513 -9.894 -5.056 1.00 0.00 H new ATOM 0 HA ARG A 46 7.328 -10.365 -4.322 1.00 0.00 H new ATOM 0 HB2 ARG A 46 6.280 -9.873 -6.590 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.759 -8.315 -5.978 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.697 -8.828 -5.938 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.948 -8.681 -7.515 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.013 -6.462 -6.888 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.697 -6.611 -5.281 1.00 0.00 H new ATOM 0 HE ARG A 46 9.883 -6.216 -6.142 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.588 -6.417 -8.877 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.742 -5.644 -9.969 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.204 -5.236 -7.571 1.00 0.00 H new ATOM 0 HH22 ARG A 46 10.720 -4.999 -9.253 1.00 0.00 H new ATOM 755 N GLY A 47 8.137 -8.369 -3.087 1.00 0.00 N ATOM 756 CA GLY A 47 8.589 -7.318 -2.142 1.00 0.00 C ATOM 757 C GLY A 47 8.402 -5.867 -2.621 1.00 0.00 C ATOM 758 O GLY A 47 9.359 -5.212 -3.034 1.00 0.00 O ATOM 0 H GLY A 47 8.898 -8.900 -3.510 1.00 0.00 H new ATOM 0 HA2 GLY A 47 8.051 -7.444 -1.203 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.646 -7.478 -1.928 1.00 0.00 H new ATOM 762 N LYS A 48 7.154 -5.389 -2.547 1.00 0.00 N ATOM 763 CA LYS A 48 6.775 -4.034 -3.026 1.00 0.00 C ATOM 764 C LYS A 48 6.755 -3.043 -1.841 1.00 0.00 C ATOM 765 O LYS A 48 5.786 -3.008 -1.079 1.00 0.00 O ATOM 766 CB LYS A 48 5.415 -4.192 -3.751 1.00 0.00 C ATOM 767 CG LYS A 48 4.778 -2.907 -4.328 1.00 0.00 C ATOM 768 CD LYS A 48 3.670 -2.322 -3.433 1.00 0.00 C ATOM 769 CE LYS A 48 2.829 -1.242 -4.124 1.00 0.00 C ATOM 770 NZ LYS A 48 1.984 -0.550 -3.104 1.00 0.00 N ATOM 0 H LYS A 48 6.375 -5.919 -2.157 1.00 0.00 H new ATOM 0 HA LYS A 48 7.494 -3.613 -3.729 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.546 -4.902 -4.568 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.707 -4.637 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 48 5.555 -2.156 -4.469 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.363 -3.126 -5.312 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.014 -3.129 -3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 48 4.124 -1.899 -2.537 1.00 0.00 H new ATOM 0 HE2 LYS A 48 3.478 -0.523 -4.624 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.199 -1.691 -4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.721 0.394 -3.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.123 -1.107 -2.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.519 -0.454 -2.217 1.00 0.00 H new ATOM 784 N ILE A 49 7.814 -2.239 -1.705 1.00 0.00 N ATOM 785 CA ILE A 49 7.852 -1.118 -0.739 1.00 0.00 C ATOM 786 C ILE A 49 8.226 0.153 -1.601 1.00 0.00 C ATOM 787 O ILE A 49 9.412 0.293 -1.929 1.00 0.00 O ATOM 788 CB ILE A 49 8.890 -1.297 0.431 1.00 0.00 C ATOM 789 CG1 ILE A 49 8.839 -2.608 1.254 1.00 0.00 C ATOM 790 CG2 ILE A 49 8.670 -0.148 1.473 1.00 0.00 C ATOM 791 CD1 ILE A 49 9.478 -3.830 0.600 1.00 0.00 C ATOM 0 H ILE A 49 8.668 -2.339 -2.254 1.00 0.00 H new ATOM 0 HA ILE A 49 6.888 -1.044 -0.235 1.00 0.00 H new ATOM 0 HB ILE A 49 9.847 -1.298 -0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 49 9.331 -2.433 2.211 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.796 -2.839 1.469 1.00 0.00 H new ATOM 0 HG21 ILE A 49 9.382 -0.257 2.291 1.00 0.00 H new ATOM 0 HG22 ILE A 49 8.820 0.817 0.988 1.00 0.00 H new ATOM 0 HG23 ILE A 49 7.655 -0.203 1.866 1.00 0.00 H new ATOM 0 HD11 ILE A 49 9.384 -4.689 1.264 1.00 0.00 H new ATOM 0 HD12 ILE A 49 8.974 -4.043 -0.343 1.00 0.00 H new ATOM 0 HD13 ILE A 49 10.533 -3.631 0.411 1.00 0.00 H new ATOM 803 N PRO A 50 7.333 1.123 -1.937 1.00 0.00 N ATOM 804 CA PRO A 50 7.764 2.430 -2.546 1.00 0.00 C ATOM 805 C PRO A 50 8.418 3.447 -1.563 1.00 0.00 C ATOM 806 O PRO A 50 8.099 4.633 -1.561 1.00 0.00 O ATOM 807 CB PRO A 50 6.427 2.916 -3.174 1.00 0.00 C ATOM 808 CG PRO A 50 5.346 2.392 -2.200 1.00 0.00 C ATOM 809 CD PRO A 50 5.872 1.002 -1.797 1.00 0.00 C ATOM 0 HA PRO A 50 8.582 2.321 -3.258 1.00 0.00 H new ATOM 0 HB2 PRO A 50 6.397 4.002 -3.258 1.00 0.00 H new ATOM 0 HB3 PRO A 50 6.288 2.515 -4.178 1.00 0.00 H new ATOM 0 HG2 PRO A 50 5.234 3.046 -1.335 1.00 0.00 H new ATOM 0 HG3 PRO A 50 4.369 2.328 -2.680 1.00 0.00 H new ATOM 0 HD2 PRO A 50 5.588 0.748 -0.776 1.00 0.00 H new ATOM 0 HD3 PRO A 50 5.472 0.221 -2.443 1.00 0.00 H new ATOM 817 N LYS A 51 9.400 2.980 -0.781 1.00 0.00 N ATOM 818 CA LYS A 51 10.341 3.843 -0.025 1.00 0.00 C ATOM 819 C LYS A 51 11.399 4.534 -0.946 1.00 0.00 C ATOM 820 O LYS A 51 11.414 5.761 -0.881 1.00 0.00 O ATOM 821 CB LYS A 51 10.948 3.074 1.166 1.00 0.00 C ATOM 822 CG LYS A 51 10.686 3.674 2.561 1.00 0.00 C ATOM 823 CD LYS A 51 9.302 3.454 3.192 1.00 0.00 C ATOM 824 CE LYS A 51 8.188 4.465 2.842 1.00 0.00 C ATOM 825 NZ LYS A 51 7.161 3.931 1.898 1.00 0.00 N ATOM 0 H LYS A 51 9.572 1.983 -0.648 1.00 0.00 H new ATOM 0 HA LYS A 51 9.775 4.672 0.399 1.00 0.00 H new ATOM 0 HB2 LYS A 51 10.560 2.056 1.151 1.00 0.00 H new ATOM 0 HB3 LYS A 51 12.026 3.006 1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 51 11.433 3.269 3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 51 10.858 4.749 2.500 1.00 0.00 H new ATOM 0 HD2 LYS A 51 8.956 2.461 2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 51 9.423 3.449 4.275 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.694 4.779 3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 51 8.642 5.354 2.405 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 6.438 4.658 1.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.616 3.673 0.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 6.712 3.090 2.313 1.00 0.00 H new ATOM 839 N PRO A 52 12.223 3.906 -1.842 1.00 0.00 N ATOM 840 CA PRO A 52 13.019 4.678 -2.863 1.00 0.00 C ATOM 841 C PRO A 52 12.233 5.537 -3.893 1.00 0.00 C ATOM 842 O PRO A 52 12.756 6.567 -4.320 1.00 0.00 O ATOM 843 CB PRO A 52 13.900 3.579 -3.507 1.00 0.00 C ATOM 844 CG PRO A 52 13.078 2.283 -3.349 1.00 0.00 C ATOM 845 CD PRO A 52 12.392 2.444 -1.978 1.00 0.00 C ATOM 0 HA PRO A 52 13.577 5.481 -2.382 1.00 0.00 H new ATOM 0 HB2 PRO A 52 14.101 3.796 -4.556 1.00 0.00 H new ATOM 0 HB3 PRO A 52 14.865 3.500 -3.007 1.00 0.00 H new ATOM 0 HG2 PRO A 52 12.348 2.173 -4.151 1.00 0.00 H new ATOM 0 HG3 PRO A 52 13.716 1.400 -3.375 1.00 0.00 H new ATOM 0 HD2 PRO A 52 11.434 1.925 -1.946 1.00 0.00 H new ATOM 0 HD3 PRO A 52 13.003 2.035 -1.174 1.00 0.00 H new ATOM 853 N PHE A 53 10.982 5.171 -4.239 1.00 0.00 N ATOM 854 CA PHE A 53 10.062 6.071 -4.986 1.00 0.00 C ATOM 855 C PHE A 53 9.585 7.283 -4.139 1.00 0.00 C ATOM 856 O PHE A 53 9.915 8.404 -4.511 1.00 0.00 O ATOM 857 CB PHE A 53 8.926 5.214 -5.592 1.00 0.00 C ATOM 858 CG PHE A 53 7.884 6.009 -6.402 1.00 0.00 C ATOM 859 CD1 PHE A 53 8.183 6.504 -7.682 1.00 0.00 C ATOM 860 CD2 PHE A 53 6.626 6.292 -5.848 1.00 0.00 C ATOM 861 CE1 PHE A 53 7.232 7.229 -8.404 1.00 0.00 C ATOM 862 CE2 PHE A 53 5.684 7.032 -6.562 1.00 0.00 C ATOM 863 CZ PHE A 53 5.980 7.482 -7.847 1.00 0.00 C ATOM 0 H PHE A 53 10.580 4.260 -4.016 1.00 0.00 H new ATOM 0 HA PHE A 53 10.594 6.547 -5.810 1.00 0.00 H new ATOM 0 HB2 PHE A 53 9.367 4.455 -6.238 1.00 0.00 H new ATOM 0 HB3 PHE A 53 8.415 4.688 -4.785 1.00 0.00 H new ATOM 0 HD1 PHE A 53 9.157 6.322 -8.112 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.385 5.933 -4.858 1.00 0.00 H new ATOM 0 HE1 PHE A 53 7.467 7.593 -9.393 1.00 0.00 H new ATOM 0 HE2 PHE A 53 4.725 7.256 -6.119 1.00 0.00 H new ATOM 0 HZ PHE A 53 5.238 8.027 -8.412 1.00 0.00 H new ATOM 873 N GLU A 54 8.855 7.079 -3.026 1.00 0.00 N ATOM 874 CA GLU A 54 8.384 8.203 -2.159 1.00 0.00 C ATOM 875 C GLU A 54 9.487 9.086 -1.474 1.00 0.00 C ATOM 876 O GLU A 54 9.231 10.265 -1.198 1.00 0.00 O ATOM 877 CB GLU A 54 7.340 7.617 -1.169 1.00 0.00 C ATOM 878 CG GLU A 54 6.466 8.693 -0.508 1.00 0.00 C ATOM 879 CD GLU A 54 5.259 8.241 0.288 1.00 0.00 C ATOM 880 OE1 GLU A 54 5.278 7.148 0.895 1.00 0.00 O ATOM 881 OE2 GLU A 54 4.291 9.038 0.341 1.00 0.00 O ATOM 0 H GLU A 54 8.574 6.155 -2.698 1.00 0.00 H new ATOM 0 HA GLU A 54 7.929 8.950 -2.810 1.00 0.00 H new ATOM 0 HB2 GLU A 54 6.699 6.913 -1.700 1.00 0.00 H new ATOM 0 HB3 GLU A 54 7.859 7.053 -0.394 1.00 0.00 H new ATOM 0 HG2 GLU A 54 7.103 9.279 0.155 1.00 0.00 H new ATOM 0 HG3 GLU A 54 6.116 9.366 -1.291 1.00 0.00 H new ATOM 888 N ALA A 55 10.696 8.539 -1.270 1.00 0.00 N ATOM 889 CA ALA A 55 11.913 9.320 -0.982 1.00 0.00 C ATOM 890 C ALA A 55 12.427 10.174 -2.169 1.00 0.00 C ATOM 891 O ALA A 55 12.566 11.380 -1.982 1.00 0.00 O ATOM 892 CB ALA A 55 12.998 8.349 -0.500 1.00 0.00 C ATOM 0 H ALA A 55 10.859 7.533 -1.300 1.00 0.00 H new ATOM 0 HA ALA A 55 11.659 10.048 -0.212 1.00 0.00 H new ATOM 0 HB1 ALA A 55 13.910 8.903 -0.280 1.00 0.00 H new ATOM 0 HB2 ALA A 55 12.656 7.840 0.401 1.00 0.00 H new ATOM 0 HB3 ALA A 55 13.199 7.613 -1.278 1.00 0.00 H new ATOM 898 N TRP A 56 12.661 9.622 -3.375 1.00 0.00 N ATOM 899 CA TRP A 56 12.988 10.450 -4.580 1.00 0.00 C ATOM 900 C TRP A 56 11.875 11.478 -4.993 1.00 0.00 C ATOM 901 O TRP A 56 12.184 12.641 -5.256 1.00 0.00 O ATOM 902 CB TRP A 56 13.373 9.504 -5.737 1.00 0.00 C ATOM 903 CG TRP A 56 14.402 10.106 -6.750 1.00 0.00 C ATOM 904 CD1 TRP A 56 14.242 11.257 -7.575 1.00 0.00 C ATOM 905 CD2 TRP A 56 15.681 9.627 -7.061 1.00 0.00 C ATOM 906 NE1 TRP A 56 15.382 11.514 -8.355 1.00 0.00 N ATOM 907 CE2 TRP A 56 16.254 10.495 -8.032 1.00 0.00 C ATOM 908 CE3 TRP A 56 16.419 8.486 -6.599 1.00 0.00 C ATOM 909 CZ2 TRP A 56 17.560 10.232 -8.539 1.00 0.00 C ATOM 910 CZ3 TRP A 56 17.691 8.256 -7.115 1.00 0.00 C ATOM 911 CH2 TRP A 56 18.256 9.119 -8.072 1.00 0.00 C ATOM 0 H TRP A 56 12.633 8.618 -3.553 1.00 0.00 H new ATOM 0 HA TRP A 56 13.833 11.087 -4.320 1.00 0.00 H new ATOM 0 HB2 TRP A 56 13.788 8.588 -5.318 1.00 0.00 H new ATOM 0 HB3 TRP A 56 12.469 9.226 -6.279 1.00 0.00 H new ATOM 0 HD1 TRP A 56 13.348 11.862 -7.598 1.00 0.00 H new ATOM 0 HE1 TRP A 56 15.531 12.280 -9.011 1.00 0.00 H new ATOM 0 HE3 TRP A 56 15.995 7.818 -5.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 56 18.004 10.886 -9.275 1.00 0.00 H new ATOM 0 HZ3 TRP A 56 18.254 7.400 -6.775 1.00 0.00 H new ATOM 0 HH2 TRP A 56 19.246 8.915 -8.451 1.00 0.00 H new ATOM 922 N ILE A 57 10.598 11.072 -4.931 1.00 0.00 N ATOM 923 CA ILE A 57 9.424 12.001 -4.944 1.00 0.00 C ATOM 924 C ILE A 57 9.320 13.025 -3.739 1.00 0.00 C ATOM 925 O ILE A 57 8.457 13.906 -3.788 1.00 0.00 O ATOM 926 CB ILE A 57 8.169 11.099 -5.175 1.00 0.00 C ATOM 927 CG1 ILE A 57 8.092 10.465 -6.598 1.00 0.00 C ATOM 928 CG2 ILE A 57 6.803 11.678 -4.808 1.00 0.00 C ATOM 929 CD1 ILE A 57 7.926 11.412 -7.779 1.00 0.00 C ATOM 0 H ILE A 57 10.334 10.089 -4.870 1.00 0.00 H new ATOM 0 HA ILE A 57 9.534 12.721 -5.755 1.00 0.00 H new ATOM 0 HB ILE A 57 8.367 10.323 -4.435 1.00 0.00 H new ATOM 0 HG12 ILE A 57 9.000 9.884 -6.757 1.00 0.00 H new ATOM 0 HG13 ILE A 57 7.258 9.763 -6.609 1.00 0.00 H new ATOM 0 HG21 ILE A 57 6.027 10.943 -5.021 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.786 11.926 -3.747 1.00 0.00 H new ATOM 0 HG23 ILE A 57 6.620 12.579 -5.394 1.00 0.00 H new ATOM 0 HD11 ILE A 57 7.887 10.837 -8.704 1.00 0.00 H new ATOM 0 HD12 ILE A 57 7.001 11.978 -7.665 1.00 0.00 H new ATOM 0 HD13 ILE A 57 8.770 12.100 -7.815 1.00 0.00 H new ATOM 941 N GLY A 58 10.184 12.973 -2.711 1.00 0.00 N ATOM 942 CA GLY A 58 10.306 14.046 -1.698 1.00 0.00 C ATOM 943 C GLY A 58 11.691 14.671 -1.414 1.00 0.00 C ATOM 944 O GLY A 58 11.717 15.659 -0.681 1.00 0.00 O ATOM 0 H GLY A 58 10.818 12.189 -2.555 1.00 0.00 H new ATOM 0 HA2 GLY A 58 9.638 14.854 -1.996 1.00 0.00 H new ATOM 0 HA3 GLY A 58 9.927 13.650 -0.756 1.00 0.00 H new ATOM 948 N THR A 59 12.804 14.187 -1.988 1.00 0.00 N ATOM 949 CA THR A 59 14.149 14.831 -1.856 1.00 0.00 C ATOM 950 C THR A 59 14.206 16.300 -2.408 1.00 0.00 C ATOM 951 O THR A 59 14.675 17.195 -1.704 1.00 0.00 O ATOM 952 CB THR A 59 15.219 13.918 -2.537 1.00 0.00 C ATOM 953 OG1 THR A 59 15.220 12.608 -1.981 1.00 0.00 O ATOM 954 CG2 THR A 59 16.656 14.407 -2.381 1.00 0.00 C ATOM 0 H THR A 59 12.812 13.341 -2.558 1.00 0.00 H new ATOM 0 HA THR A 59 14.365 14.927 -0.792 1.00 0.00 H new ATOM 0 HB THR A 59 14.928 13.936 -3.587 1.00 0.00 H new ATOM 0 HG1 THR A 59 14.324 12.218 -2.061 1.00 0.00 H new ATOM 0 HG21 THR A 59 17.332 13.715 -2.883 1.00 0.00 H new ATOM 0 HG22 THR A 59 16.754 15.397 -2.826 1.00 0.00 H new ATOM 0 HG23 THR A 59 16.910 14.458 -1.322 1.00 0.00 H new ATOM 962 N ALA A 60 13.721 16.507 -3.640 1.00 0.00 N ATOM 963 CA ALA A 60 13.534 17.856 -4.226 1.00 0.00 C ATOM 964 C ALA A 60 12.068 18.187 -4.649 1.00 0.00 C ATOM 965 O ALA A 60 11.658 19.343 -4.528 1.00 0.00 O ATOM 966 CB ALA A 60 14.514 17.991 -5.401 1.00 0.00 C ATOM 0 H ALA A 60 13.445 15.749 -4.264 1.00 0.00 H new ATOM 0 HA ALA A 60 13.745 18.593 -3.452 1.00 0.00 H new ATOM 0 HB1 ALA A 60 14.403 18.975 -5.856 1.00 0.00 H new ATOM 0 HB2 ALA A 60 15.535 17.872 -5.039 1.00 0.00 H new ATOM 0 HB3 ALA A 60 14.301 17.222 -6.143 1.00 0.00 H new ATOM 972 N ALA A 61 11.276 17.202 -5.106 1.00 0.00 N ATOM 973 CA ALA A 61 9.853 17.401 -5.457 1.00 0.00 C ATOM 974 C ALA A 61 8.862 17.832 -4.340 1.00 0.00 C ATOM 975 O ALA A 61 7.873 18.483 -4.674 1.00 0.00 O ATOM 976 CB ALA A 61 9.384 16.108 -6.135 1.00 0.00 C ATOM 0 H ALA A 61 11.601 16.245 -5.244 1.00 0.00 H new ATOM 0 HA ALA A 61 9.830 18.280 -6.102 1.00 0.00 H new ATOM 0 HB1 ALA A 61 8.335 16.204 -6.415 1.00 0.00 H new ATOM 0 HB2 ALA A 61 9.983 15.927 -7.028 1.00 0.00 H new ATOM 0 HB3 ALA A 61 9.501 15.272 -5.445 1.00 0.00 H new ATOM 982 N TYR A 62 9.136 17.529 -3.059 1.00 0.00 N ATOM 983 CA TYR A 62 8.320 18.001 -1.903 1.00 0.00 C ATOM 984 C TYR A 62 7.936 19.511 -1.886 1.00 0.00 C ATOM 985 O TYR A 62 6.767 19.806 -1.646 1.00 0.00 O ATOM 986 CB TYR A 62 9.018 17.595 -0.580 1.00 0.00 C ATOM 987 CG TYR A 62 8.156 17.677 0.692 1.00 0.00 C ATOM 988 CD1 TYR A 62 7.018 16.864 0.834 1.00 0.00 C ATOM 989 CD2 TYR A 62 8.508 18.528 1.749 1.00 0.00 C ATOM 990 CE1 TYR A 62 6.240 16.917 1.990 1.00 0.00 C ATOM 991 CE2 TYR A 62 7.729 18.576 2.908 1.00 0.00 C ATOM 992 CZ TYR A 62 6.597 17.772 3.026 1.00 0.00 C ATOM 993 OH TYR A 62 5.823 17.830 4.151 1.00 0.00 O ATOM 0 H TYR A 62 9.929 16.949 -2.785 1.00 0.00 H new ATOM 0 HA TYR A 62 7.358 17.501 -2.018 1.00 0.00 H new ATOM 0 HB2 TYR A 62 9.381 16.572 -0.683 1.00 0.00 H new ATOM 0 HB3 TYR A 62 9.892 18.232 -0.444 1.00 0.00 H new ATOM 0 HD1 TYR A 62 6.743 16.189 0.037 1.00 0.00 H new ATOM 0 HD2 TYR A 62 9.387 19.150 1.667 1.00 0.00 H new ATOM 0 HE1 TYR A 62 5.362 16.295 2.080 1.00 0.00 H new ATOM 0 HE2 TYR A 62 8.005 19.238 3.715 1.00 0.00 H new ATOM 0 HH TYR A 62 4.887 17.666 3.913 1.00 0.00 H new ATOM 1003 N THR A 63 8.859 20.440 -2.192 1.00 0.00 N ATOM 1004 CA THR A 63 8.505 21.883 -2.363 1.00 0.00 C ATOM 1005 C THR A 63 7.458 22.205 -3.483 1.00 0.00 C ATOM 1006 O THR A 63 6.535 22.988 -3.244 1.00 0.00 O ATOM 1007 CB THR A 63 9.793 22.743 -2.419 1.00 0.00 C ATOM 1008 OG1 THR A 63 9.455 24.111 -2.222 1.00 0.00 O ATOM 1009 CG2 THR A 63 10.619 22.696 -3.695 1.00 0.00 C ATOM 0 H THR A 63 9.849 20.233 -2.327 1.00 0.00 H new ATOM 0 HA THR A 63 7.946 22.169 -1.472 1.00 0.00 H new ATOM 0 HB THR A 63 10.411 22.301 -1.637 1.00 0.00 H new ATOM 0 HG1 THR A 63 10.268 24.657 -2.255 1.00 0.00 H new ATOM 0 HG21 THR A 63 11.488 23.345 -3.590 1.00 0.00 H new ATOM 0 HG22 THR A 63 10.950 21.673 -3.877 1.00 0.00 H new ATOM 0 HG23 THR A 63 10.012 23.036 -4.534 1.00 0.00 H new ATOM 1017 N ALA A 64 7.562 21.559 -4.661 1.00 0.00 N ATOM 1018 CA ALA A 64 6.503 21.638 -5.703 1.00 0.00 C ATOM 1019 C ALA A 64 5.196 20.848 -5.381 1.00 0.00 C ATOM 1020 O ALA A 64 4.100 21.373 -5.588 1.00 0.00 O ATOM 1021 CB ALA A 64 7.137 21.178 -7.026 1.00 0.00 C ATOM 0 H ALA A 64 8.360 20.979 -4.920 1.00 0.00 H new ATOM 0 HA ALA A 64 6.158 22.671 -5.759 1.00 0.00 H new ATOM 0 HB1 ALA A 64 6.392 21.220 -7.821 1.00 0.00 H new ATOM 0 HB2 ALA A 64 7.972 21.832 -7.276 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.497 20.155 -6.920 1.00 0.00 H new ATOM 1027 N TRP A 65 5.316 19.621 -4.851 1.00 0.00 N ATOM 1028 CA TRP A 65 4.185 18.839 -4.294 1.00 0.00 C ATOM 1029 C TRP A 65 3.347 19.534 -3.169 1.00 0.00 C ATOM 1030 O TRP A 65 2.119 19.490 -3.223 1.00 0.00 O ATOM 1031 CB TRP A 65 4.757 17.470 -3.821 1.00 0.00 C ATOM 1032 CG TRP A 65 3.877 16.281 -4.295 1.00 0.00 C ATOM 1033 CD1 TRP A 65 4.093 15.519 -5.466 1.00 0.00 C ATOM 1034 CD2 TRP A 65 2.663 15.818 -3.777 1.00 0.00 C ATOM 1035 NE1 TRP A 65 3.050 14.615 -5.703 1.00 0.00 N ATOM 1036 CE2 TRP A 65 2.167 14.826 -4.664 1.00 0.00 C ATOM 1037 CE3 TRP A 65 1.894 16.207 -2.636 1.00 0.00 C ATOM 1038 CZ2 TRP A 65 0.887 14.245 -4.431 1.00 0.00 C ATOM 1039 CZ3 TRP A 65 0.669 15.585 -2.411 1.00 0.00 C ATOM 1040 CH2 TRP A 65 0.162 14.628 -3.309 1.00 0.00 C ATOM 0 H TRP A 65 6.209 19.132 -4.793 1.00 0.00 H new ATOM 0 HA TRP A 65 3.452 18.726 -5.092 1.00 0.00 H new ATOM 0 HB2 TRP A 65 5.770 17.348 -4.204 1.00 0.00 H new ATOM 0 HB3 TRP A 65 4.825 17.461 -2.733 1.00 0.00 H new ATOM 0 HD1 TRP A 65 4.960 15.622 -6.102 1.00 0.00 H new ATOM 0 HE1 TRP A 65 2.963 13.950 -6.471 1.00 0.00 H new ATOM 0 HE3 TRP A 65 2.257 16.969 -1.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.485 13.515 -5.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 0.098 15.842 -1.531 1.00 0.00 H new ATOM 0 HH2 TRP A 65 -0.805 14.184 -3.124 1.00 0.00 H new ATOM 1051 N LYS A 66 4.009 20.181 -2.203 1.00 0.00 N ATOM 1052 CA LYS A 66 3.358 21.015 -1.160 1.00 0.00 C ATOM 1053 C LYS A 66 2.648 22.313 -1.658 1.00 0.00 C ATOM 1054 O LYS A 66 1.607 22.666 -1.102 1.00 0.00 O ATOM 1055 CB LYS A 66 4.428 21.360 -0.087 1.00 0.00 C ATOM 1056 CG LYS A 66 4.834 20.178 0.817 1.00 0.00 C ATOM 1057 CD LYS A 66 3.805 19.786 1.882 1.00 0.00 C ATOM 1058 CE LYS A 66 3.743 20.759 3.065 1.00 0.00 C ATOM 1059 NZ LYS A 66 2.641 20.328 3.956 1.00 0.00 N ATOM 0 H LYS A 66 5.024 20.146 -2.114 1.00 0.00 H new ATOM 0 HA LYS A 66 2.541 20.416 -0.758 1.00 0.00 H new ATOM 0 HB2 LYS A 66 5.318 21.739 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 66 4.048 22.166 0.540 1.00 0.00 H new ATOM 0 HG2 LYS A 66 5.029 19.310 0.187 1.00 0.00 H new ATOM 0 HG3 LYS A 66 5.771 20.428 1.315 1.00 0.00 H new ATOM 0 HD2 LYS A 66 2.820 19.727 1.419 1.00 0.00 H new ATOM 0 HD3 LYS A 66 4.042 18.789 2.254 1.00 0.00 H new ATOM 0 HE2 LYS A 66 4.690 20.763 3.605 1.00 0.00 H new ATOM 0 HE3 LYS A 66 3.572 21.776 2.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 2.567 20.984 4.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 1.746 20.328 3.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 2.835 19.369 4.309 1.00 0.00 H new ATOM 1073 N ALA A 67 3.164 22.984 -2.702 1.00 0.00 N ATOM 1074 CA ALA A 67 2.368 23.962 -3.479 1.00 0.00 C ATOM 1075 C ALA A 67 1.136 23.383 -4.252 1.00 0.00 C ATOM 1076 O ALA A 67 0.080 24.017 -4.234 1.00 0.00 O ATOM 1077 CB ALA A 67 3.344 24.698 -4.411 1.00 0.00 C ATOM 0 H ALA A 67 4.123 22.871 -3.030 1.00 0.00 H new ATOM 0 HA ALA A 67 1.894 24.641 -2.770 1.00 0.00 H new ATOM 0 HB1 ALA A 67 2.798 25.431 -5.004 1.00 0.00 H new ATOM 0 HB2 ALA A 67 4.103 25.206 -3.816 1.00 0.00 H new ATOM 0 HB3 ALA A 67 3.825 23.980 -5.075 1.00 0.00 H new ATOM 1083 N LYS A 68 1.241 22.203 -4.891 1.00 0.00 N ATOM 1084 CA LYS A 68 0.084 21.552 -5.568 1.00 0.00 C ATOM 1085 C LYS A 68 -0.990 20.875 -4.640 1.00 0.00 C ATOM 1086 O LYS A 68 -2.167 20.876 -5.007 1.00 0.00 O ATOM 1087 CB LYS A 68 0.660 20.521 -6.581 1.00 0.00 C ATOM 1088 CG LYS A 68 1.378 21.170 -7.794 1.00 0.00 C ATOM 1089 CD LYS A 68 2.483 20.257 -8.357 1.00 0.00 C ATOM 1090 CE LYS A 68 3.178 20.873 -9.583 1.00 0.00 C ATOM 1091 NZ LYS A 68 4.187 19.921 -10.127 1.00 0.00 N ATOM 0 H LYS A 68 2.111 21.675 -4.957 1.00 0.00 H new ATOM 0 HA LYS A 68 -0.481 22.352 -6.047 1.00 0.00 H new ATOM 0 HB2 LYS A 68 1.362 19.868 -6.062 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -0.151 19.891 -6.945 1.00 0.00 H new ATOM 0 HG2 LYS A 68 0.650 21.384 -8.576 1.00 0.00 H new ATOM 0 HG3 LYS A 68 1.812 22.123 -7.493 1.00 0.00 H new ATOM 0 HD2 LYS A 68 3.223 20.065 -7.581 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.052 19.294 -8.632 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.440 21.111 -10.349 1.00 0.00 H new ATOM 0 HE3 LYS A 68 3.662 21.809 -9.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 4.911 20.447 -10.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.637 19.407 -9.343 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 3.718 19.243 -10.761 1.00 0.00 H new ATOM 1105 N HIS A 69 -0.607 20.269 -3.507 1.00 0.00 N ATOM 1106 CA HIS A 69 -1.539 19.568 -2.575 1.00 0.00 C ATOM 1107 C HIS A 69 -1.119 19.803 -1.064 1.00 0.00 C ATOM 1108 O HIS A 69 0.069 20.000 -0.811 1.00 0.00 O ATOM 1109 CB HIS A 69 -1.524 18.057 -2.911 1.00 0.00 C ATOM 1110 CG HIS A 69 -2.739 17.539 -3.693 1.00 0.00 C ATOM 1111 ND1 HIS A 69 -3.567 16.568 -3.168 1.00 0.00 N ATOM 1112 CD2 HIS A 69 -3.138 17.827 -5.024 1.00 0.00 C ATOM 1113 CE1 HIS A 69 -4.397 16.319 -4.223 1.00 0.00 C ATOM 1114 NE2 HIS A 69 -4.227 17.042 -5.374 1.00 0.00 N ATOM 0 H HIS A 69 0.365 20.244 -3.198 1.00 0.00 H new ATOM 0 HA HIS A 69 -2.545 19.969 -2.700 1.00 0.00 H new ATOM 0 HB2 HIS A 69 -0.624 17.840 -3.487 1.00 0.00 H new ATOM 0 HB3 HIS A 69 -1.449 17.497 -1.979 1.00 0.00 H new ATOM 0 HD2 HIS A 69 -2.664 18.551 -5.670 1.00 0.00 H new ATOM 0 HE1 HIS A 69 -5.170 15.569 -4.152 1.00 0.00 H new ATOM 0 HE2 HIS A 69 -4.755 17.012 -6.246 1.00 0.00 H new ATOM 1123 N PRO A 70 -2.024 19.753 -0.041 1.00 0.00 N ATOM 1124 CA PRO A 70 -1.724 20.328 1.324 1.00 0.00 C ATOM 1125 C PRO A 70 -0.683 19.569 2.172 1.00 0.00 C ATOM 1126 O PRO A 70 0.478 19.982 2.200 1.00 0.00 O ATOM 1127 CB PRO A 70 -3.138 20.515 1.931 1.00 0.00 C ATOM 1128 CG PRO A 70 -3.997 19.432 1.235 1.00 0.00 C ATOM 1129 CD PRO A 70 -3.463 19.454 -0.210 1.00 0.00 C ATOM 0 HA PRO A 70 -1.178 21.270 1.276 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -3.128 20.381 3.013 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -3.525 21.515 1.738 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -3.870 18.454 1.699 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -5.060 19.669 1.278 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -3.618 18.498 -0.710 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -3.963 20.213 -0.811 1.00 0.00 H new ATOM 1137 N ASP A 71 -1.036 18.470 2.845 1.00 0.00 N ATOM 1138 CA ASP A 71 -0.055 17.400 3.174 1.00 0.00 C ATOM 1139 C ASP A 71 -0.720 16.021 2.891 1.00 0.00 C ATOM 1140 O ASP A 71 -1.033 15.251 3.804 1.00 0.00 O ATOM 1141 CB ASP A 71 0.456 17.595 4.615 1.00 0.00 C ATOM 1142 CG ASP A 71 1.830 16.959 4.851 1.00 0.00 C ATOM 1143 OD1 ASP A 71 2.813 17.403 4.216 1.00 0.00 O ATOM 1144 OD2 ASP A 71 1.942 16.033 5.680 1.00 0.00 O ATOM 0 H ASP A 71 -1.983 18.287 3.176 1.00 0.00 H new ATOM 0 HA ASP A 71 0.835 17.448 2.546 1.00 0.00 H new ATOM 0 HB2 ASP A 71 0.512 18.661 4.834 1.00 0.00 H new ATOM 0 HB3 ASP A 71 -0.263 17.164 5.312 1.00 0.00 H new ATOM 1149 N GLU A 72 -0.964 15.730 1.595 1.00 0.00 N ATOM 1150 CA GLU A 72 -1.473 14.395 1.177 1.00 0.00 C ATOM 1151 C GLU A 72 -0.349 13.295 1.161 1.00 0.00 C ATOM 1152 O GLU A 72 -0.523 12.242 1.766 1.00 0.00 O ATOM 1153 CB GLU A 72 -2.228 14.474 -0.181 1.00 0.00 C ATOM 1154 CG GLU A 72 -3.340 13.409 -0.294 1.00 0.00 C ATOM 1155 CD GLU A 72 -3.731 12.986 -1.698 1.00 0.00 C ATOM 1156 OE1 GLU A 72 -4.286 13.808 -2.454 1.00 0.00 O ATOM 1157 OE2 GLU A 72 -3.507 11.807 -2.049 1.00 0.00 O ATOM 0 H GLU A 72 -0.821 16.386 0.827 1.00 0.00 H new ATOM 0 HA GLU A 72 -2.192 14.083 1.935 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.665 15.466 -0.294 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -1.518 14.343 -0.998 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -3.020 12.522 0.253 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -4.229 13.790 0.208 1.00 0.00 H new ATOM 1164 N LYS A 73 0.768 13.572 0.477 1.00 0.00 N ATOM 1165 CA LYS A 73 1.979 12.707 0.430 1.00 0.00 C ATOM 1166 C LYS A 73 2.770 12.654 1.757 1.00 0.00 C ATOM 1167 O LYS A 73 2.915 13.669 2.444 1.00 0.00 O ATOM 1168 CB LYS A 73 2.761 13.303 -0.768 1.00 0.00 C ATOM 1169 CG LYS A 73 4.153 12.749 -1.095 1.00 0.00 C ATOM 1170 CD LYS A 73 5.263 13.569 -0.403 1.00 0.00 C ATOM 1171 CE LYS A 73 6.690 13.241 -0.854 1.00 0.00 C ATOM 1172 NZ LYS A 73 7.090 11.915 -0.328 1.00 0.00 N ATOM 0 H LYS A 73 0.869 14.423 -0.077 1.00 0.00 H new ATOM 0 HA LYS A 73 1.749 11.650 0.297 1.00 0.00 H new ATOM 0 HB2 LYS A 73 2.142 13.184 -1.657 1.00 0.00 H new ATOM 0 HB3 LYS A 73 2.865 14.374 -0.593 1.00 0.00 H new ATOM 0 HG2 LYS A 73 4.216 11.708 -0.777 1.00 0.00 H new ATOM 0 HG3 LYS A 73 4.307 12.763 -2.174 1.00 0.00 H new ATOM 0 HD2 LYS A 73 5.076 14.628 -0.582 1.00 0.00 H new ATOM 0 HD3 LYS A 73 5.193 13.410 0.673 1.00 0.00 H new ATOM 0 HE2 LYS A 73 6.747 13.243 -1.943 1.00 0.00 H new ATOM 0 HE3 LYS A 73 7.379 14.007 -0.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 8.017 11.652 -0.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 7.151 11.957 0.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 6.383 11.204 -0.605 1.00 0.00 H new ATOM 1186 N PHE A 74 3.328 11.475 2.097 1.00 0.00 N ATOM 1187 CA PHE A 74 4.086 11.300 3.367 1.00 0.00 C ATOM 1188 C PHE A 74 5.512 11.949 3.298 1.00 0.00 C ATOM 1189 O PHE A 74 6.216 11.697 2.307 1.00 0.00 O ATOM 1190 CB PHE A 74 4.176 9.781 3.671 1.00 0.00 C ATOM 1191 CG PHE A 74 4.472 9.462 5.147 1.00 0.00 C ATOM 1192 CD1 PHE A 74 3.421 9.372 6.073 1.00 0.00 C ATOM 1193 CD2 PHE A 74 5.787 9.263 5.599 1.00 0.00 C ATOM 1194 CE1 PHE A 74 3.677 9.099 7.418 1.00 0.00 C ATOM 1195 CE2 PHE A 74 6.043 8.989 6.945 1.00 0.00 C ATOM 1196 CZ PHE A 74 4.987 8.908 7.851 1.00 0.00 C ATOM 0 H PHE A 74 3.273 10.634 1.522 1.00 0.00 H new ATOM 0 HA PHE A 74 3.560 11.814 4.172 1.00 0.00 H new ATOM 0 HB2 PHE A 74 3.237 9.306 3.387 1.00 0.00 H new ATOM 0 HB3 PHE A 74 4.956 9.341 3.050 1.00 0.00 H new ATOM 0 HD1 PHE A 74 2.403 9.515 5.741 1.00 0.00 H new ATOM 0 HD2 PHE A 74 6.608 9.322 4.900 1.00 0.00 H new ATOM 0 HE1 PHE A 74 2.860 9.036 8.122 1.00 0.00 H new ATOM 0 HE2 PHE A 74 7.058 8.840 7.283 1.00 0.00 H new ATOM 0 HZ PHE A 74 5.185 8.697 8.891 1.00 0.00 H new ATOM 1206 N PRO A 75 5.998 12.745 4.289 1.00 0.00 N ATOM 1207 CA PRO A 75 7.340 13.419 4.203 1.00 0.00 C ATOM 1208 C PRO A 75 8.570 12.487 4.390 1.00 0.00 C ATOM 1209 O PRO A 75 9.256 12.488 5.413 1.00 0.00 O ATOM 1210 CB PRO A 75 7.200 14.542 5.264 1.00 0.00 C ATOM 1211 CG PRO A 75 6.212 13.984 6.308 1.00 0.00 C ATOM 1212 CD PRO A 75 5.211 13.175 5.466 1.00 0.00 C ATOM 0 HA PRO A 75 7.562 13.794 3.204 1.00 0.00 H new ATOM 0 HB2 PRO A 75 8.162 14.778 5.718 1.00 0.00 H new ATOM 0 HB3 PRO A 75 6.824 15.462 4.817 1.00 0.00 H new ATOM 0 HG2 PRO A 75 6.717 13.356 7.042 1.00 0.00 H new ATOM 0 HG3 PRO A 75 5.717 14.784 6.859 1.00 0.00 H new ATOM 0 HD2 PRO A 75 4.822 12.321 6.020 1.00 0.00 H new ATOM 0 HD3 PRO A 75 4.354 13.782 5.173 1.00 0.00 H new ATOM 1220 N ALA A 76 8.837 11.716 3.330 1.00 0.00 N ATOM 1221 CA ALA A 76 9.941 10.742 3.296 1.00 0.00 C ATOM 1222 C ALA A 76 11.238 11.315 2.658 1.00 0.00 C ATOM 1223 O ALA A 76 11.228 11.887 1.563 1.00 0.00 O ATOM 1224 CB ALA A 76 9.435 9.524 2.497 1.00 0.00 C ATOM 0 H ALA A 76 8.294 11.748 2.467 1.00 0.00 H new ATOM 0 HA ALA A 76 10.215 10.472 4.316 1.00 0.00 H new ATOM 0 HB1 ALA A 76 10.222 8.771 2.444 1.00 0.00 H new ATOM 0 HB2 ALA A 76 8.561 9.101 2.993 1.00 0.00 H new ATOM 0 HB3 ALA A 76 9.164 9.837 1.489 1.00 0.00 H new ATOM 1230 N PHE A 77 12.349 11.117 3.368 1.00 0.00 N ATOM 1231 CA PHE A 77 13.710 11.504 2.909 1.00 0.00 C ATOM 1232 C PHE A 77 14.512 10.303 2.282 1.00 0.00 C ATOM 1233 O PHE A 77 14.124 9.148 2.499 1.00 0.00 O ATOM 1234 CB PHE A 77 14.419 12.173 4.125 1.00 0.00 C ATOM 1235 CG PHE A 77 14.939 11.240 5.236 1.00 0.00 C ATOM 1236 CD1 PHE A 77 14.104 10.835 6.290 1.00 0.00 C ATOM 1237 CD2 PHE A 77 16.250 10.737 5.184 1.00 0.00 C ATOM 1238 CE1 PHE A 77 14.563 9.935 7.254 1.00 0.00 C ATOM 1239 CE2 PHE A 77 16.709 9.841 6.150 1.00 0.00 C ATOM 1240 CZ PHE A 77 15.864 9.440 7.182 1.00 0.00 C ATOM 0 H PHE A 77 12.344 10.680 4.290 1.00 0.00 H new ATOM 0 HA PHE A 77 13.651 12.214 2.084 1.00 0.00 H new ATOM 0 HB2 PHE A 77 15.262 12.752 3.748 1.00 0.00 H new ATOM 0 HB3 PHE A 77 13.722 12.880 4.576 1.00 0.00 H new ATOM 0 HD1 PHE A 77 13.098 11.223 6.356 1.00 0.00 H new ATOM 0 HD2 PHE A 77 16.910 11.047 4.387 1.00 0.00 H new ATOM 0 HE1 PHE A 77 13.910 9.622 8.055 1.00 0.00 H new ATOM 0 HE2 PHE A 77 17.718 9.459 6.098 1.00 0.00 H new ATOM 0 HZ PHE A 77 16.218 8.744 7.928 1.00 0.00 H new ATOM 1250 N PRO A 78 15.646 10.491 1.552 1.00 0.00 N ATOM 1251 CA PRO A 78 16.482 9.346 1.055 1.00 0.00 C ATOM 1252 C PRO A 78 17.420 8.758 2.144 1.00 0.00 C ATOM 1253 O PRO A 78 18.475 9.317 2.456 1.00 0.00 O ATOM 1254 CB PRO A 78 17.196 10.009 -0.148 1.00 0.00 C ATOM 1255 CG PRO A 78 17.415 11.476 0.288 1.00 0.00 C ATOM 1256 CD PRO A 78 16.169 11.809 1.128 1.00 0.00 C ATOM 0 HA PRO A 78 15.923 8.453 0.775 1.00 0.00 H new ATOM 0 HB2 PRO A 78 18.143 9.515 -0.368 1.00 0.00 H new ATOM 0 HB3 PRO A 78 16.588 9.950 -1.051 1.00 0.00 H new ATOM 0 HG2 PRO A 78 18.330 11.586 0.871 1.00 0.00 H new ATOM 0 HG3 PRO A 78 17.504 12.139 -0.573 1.00 0.00 H new ATOM 0 HD2 PRO A 78 16.423 12.430 1.987 1.00 0.00 H new ATOM 0 HD3 PRO A 78 15.432 12.360 0.544 1.00 0.00 H new ATOM 1264 N GLY A 79 16.996 7.620 2.716 1.00 0.00 N ATOM 1265 CA GLY A 79 17.718 6.960 3.821 1.00 0.00 C ATOM 1266 C GLY A 79 17.641 5.443 3.708 1.00 0.00 C ATOM 1267 O GLY A 79 17.023 4.743 4.506 1.00 0.00 O ATOM 0 H GLY A 79 16.148 7.132 2.429 1.00 0.00 H new ATOM 0 HA2 GLY A 79 18.762 7.274 3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 79 17.295 7.277 4.774 1.00 0.00 H new