USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 300 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 8 THR OG1 : rot -115:sc= 0.9 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.0921 X(o=-0.092,f=-0.3) USER MOD Single : A 12 SER OG : rot -160:sc= -3.36! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.04 X(o=-0.04,f=-0.33) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= -0.147 X(o=-0.15,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.672! C(o=-0.67!,f=-6.5!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N GLU A 4 3.998 -1.908 8.371 1.00 0.00 N ATOM 43 CA GLU A 4 5.203 -2.562 8.937 1.00 0.00 C ATOM 44 C GLU A 4 5.853 -3.442 7.859 1.00 0.00 C ATOM 45 O GLU A 4 7.052 -3.638 7.847 1.00 0.00 O ATOM 46 CB GLU A 4 4.759 -3.378 10.158 1.00 0.00 C ATOM 47 CG GLU A 4 5.487 -4.724 10.241 1.00 0.00 C ATOM 48 CD GLU A 4 6.939 -4.495 10.662 1.00 0.00 C ATOM 49 OE1 GLU A 4 7.533 -3.546 10.179 1.00 0.00 O ATOM 50 OE2 GLU A 4 7.431 -5.273 11.462 1.00 0.00 O ATOM 0 HA GLU A 4 5.949 -1.832 9.253 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.949 -2.806 11.066 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.684 -3.549 10.109 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.988 -5.375 10.958 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.453 -5.228 9.275 1.00 0.00 H new ATOM 57 N GLN A 5 5.074 -3.963 6.949 1.00 0.00 N ATOM 58 CA GLN A 5 5.655 -4.814 5.871 1.00 0.00 C ATOM 59 C GLN A 5 5.831 -3.969 4.607 1.00 0.00 C ATOM 60 O GLN A 5 6.632 -4.274 3.746 1.00 0.00 O ATOM 61 CB GLN A 5 4.717 -5.988 5.585 1.00 0.00 C ATOM 62 CG GLN A 5 5.546 -7.233 5.259 1.00 0.00 C ATOM 63 CD GLN A 5 4.893 -8.462 5.894 1.00 0.00 C ATOM 64 OE1 GLN A 5 4.572 -8.458 7.066 1.00 0.00 O ATOM 65 NE2 GLN A 5 4.682 -9.522 5.163 1.00 0.00 N ATOM 0 H GLN A 5 4.063 -3.836 6.906 1.00 0.00 H new ATOM 0 HA GLN A 5 6.623 -5.202 6.187 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.080 -6.178 6.449 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.059 -5.747 4.750 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.617 -7.363 4.179 1.00 0.00 H new ATOM 0 HG3 GLN A 5 6.563 -7.114 5.633 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.952 -9.525 4.179 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.247 -10.348 5.575 1.00 0.00 H new ATOM 74 N CYS A 6 5.094 -2.899 4.502 1.00 0.00 N ATOM 75 CA CYS A 6 5.209 -2.010 3.315 1.00 0.00 C ATOM 76 C CYS A 6 5.968 -0.736 3.680 1.00 0.00 C ATOM 77 O CYS A 6 6.109 0.167 2.879 1.00 0.00 O ATOM 78 CB CYS A 6 3.810 -1.671 2.803 1.00 0.00 C ATOM 79 SG CYS A 6 3.534 -2.569 1.270 1.00 0.00 S ATOM 0 H CYS A 6 4.409 -2.600 5.197 1.00 0.00 H new ATOM 0 HA CYS A 6 5.764 -2.523 2.530 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.058 -1.945 3.543 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.717 -0.598 2.636 1.00 0.00 H new ATOM 84 N CYS A 7 6.475 -0.666 4.875 1.00 0.00 N ATOM 85 CA CYS A 7 7.246 0.536 5.290 1.00 0.00 C ATOM 86 C CYS A 7 8.636 0.097 5.759 1.00 0.00 C ATOM 87 O CYS A 7 9.589 0.848 5.692 1.00 0.00 O ATOM 88 CB CYS A 7 6.521 1.254 6.428 1.00 0.00 C ATOM 89 SG CYS A 7 7.282 2.879 6.692 1.00 0.00 S ATOM 0 H CYS A 7 6.389 -1.392 5.586 1.00 0.00 H new ATOM 0 HA CYS A 7 7.339 1.220 4.446 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.464 1.369 6.186 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.576 0.661 7.341 1.00 0.00 H new ATOM 94 N THR A 8 8.762 -1.121 6.223 1.00 0.00 N ATOM 95 CA THR A 8 10.091 -1.613 6.683 1.00 0.00 C ATOM 96 C THR A 8 10.661 -2.568 5.630 1.00 0.00 C ATOM 97 O THR A 8 11.821 -2.928 5.664 1.00 0.00 O ATOM 98 CB THR A 8 9.933 -2.355 8.015 1.00 0.00 C ATOM 99 OG1 THR A 8 9.386 -3.643 7.772 1.00 0.00 O ATOM 100 CG2 THR A 8 9.001 -1.570 8.942 1.00 0.00 C ATOM 0 H THR A 8 8.000 -1.794 6.302 1.00 0.00 H new ATOM 0 HA THR A 8 10.767 -0.769 6.821 1.00 0.00 H new ATOM 0 HB THR A 8 10.909 -2.453 8.491 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.500 -3.706 8.187 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.893 -2.103 9.886 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.422 -0.582 9.129 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.023 -1.465 8.471 1.00 0.00 H new ATOM 108 N SER A 9 9.849 -2.975 4.690 1.00 0.00 N ATOM 109 CA SER A 9 10.336 -3.901 3.625 1.00 0.00 C ATOM 110 C SER A 9 10.077 -3.260 2.251 1.00 0.00 C ATOM 111 O SER A 9 10.656 -2.244 1.923 1.00 0.00 O ATOM 112 CB SER A 9 9.608 -5.246 3.738 1.00 0.00 C ATOM 113 OG SER A 9 9.685 -5.714 5.078 1.00 0.00 O ATOM 0 H SER A 9 8.868 -2.706 4.614 1.00 0.00 H new ATOM 0 HA SER A 9 11.405 -4.077 3.742 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.566 -5.134 3.440 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.057 -5.973 3.061 1.00 0.00 H new ATOM 0 HG SER A 9 9.219 -6.573 5.152 1.00 0.00 H new ATOM 119 N ILE A 10 9.218 -3.832 1.441 1.00 0.00 N ATOM 120 CA ILE A 10 8.945 -3.233 0.105 1.00 0.00 C ATOM 121 C ILE A 10 7.560 -3.681 -0.376 1.00 0.00 C ATOM 122 O ILE A 10 6.950 -4.565 0.192 1.00 0.00 O ATOM 123 CB ILE A 10 10.029 -3.697 -0.886 1.00 0.00 C ATOM 124 CG1 ILE A 10 11.169 -2.684 -0.892 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.460 -3.813 -2.303 1.00 0.00 C ATOM 126 CD1 ILE A 10 12.332 -3.209 -0.051 1.00 0.00 C ATOM 0 H ILE A 10 8.698 -4.684 1.650 1.00 0.00 H new ATOM 0 HA ILE A 10 8.963 -2.145 0.171 1.00 0.00 H new ATOM 0 HB ILE A 10 10.390 -4.676 -0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.501 -2.502 -1.914 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.822 -1.730 -0.495 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.245 -4.142 -2.984 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.646 -4.538 -2.310 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.084 -2.842 -2.625 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.144 -2.482 -0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.997 -3.368 0.974 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.686 -4.152 -0.468 1.00 0.00 H new ATOM 138 N CYS A 11 7.066 -3.084 -1.431 1.00 0.00 N ATOM 139 CA CYS A 11 5.727 -3.495 -1.954 1.00 0.00 C ATOM 140 C CYS A 11 5.744 -3.552 -3.478 1.00 0.00 C ATOM 141 O CYS A 11 6.626 -3.029 -4.129 1.00 0.00 O ATOM 142 CB CYS A 11 4.660 -2.495 -1.528 1.00 0.00 C ATOM 143 SG CYS A 11 5.039 -1.875 0.119 1.00 0.00 S ATOM 0 H CYS A 11 7.527 -2.336 -1.949 1.00 0.00 H new ATOM 0 HA CYS A 11 5.500 -4.480 -1.547 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.617 -1.669 -2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.679 -2.970 -1.532 1.00 0.00 H new ATOM 148 N SER A 12 4.741 -4.162 -4.042 1.00 0.00 N ATOM 149 CA SER A 12 4.630 -4.244 -5.523 1.00 0.00 C ATOM 150 C SER A 12 3.282 -3.672 -5.937 1.00 0.00 C ATOM 151 O SER A 12 2.317 -3.711 -5.200 1.00 0.00 O ATOM 152 CB SER A 12 4.765 -5.692 -5.999 1.00 0.00 C ATOM 153 OG SER A 12 4.551 -6.579 -4.910 1.00 0.00 O ATOM 0 H SER A 12 3.982 -4.614 -3.531 1.00 0.00 H new ATOM 0 HA SER A 12 5.435 -3.670 -5.982 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.043 -5.893 -6.791 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.756 -5.854 -6.423 1.00 0.00 H new ATOM 0 HG SER A 12 4.938 -7.455 -5.120 1.00 0.00 H new ATOM 159 N LEU A 13 3.225 -3.111 -7.101 1.00 0.00 N ATOM 160 CA LEU A 13 1.962 -2.488 -7.581 1.00 0.00 C ATOM 161 C LEU A 13 0.797 -3.475 -7.526 1.00 0.00 C ATOM 162 O LEU A 13 -0.353 -3.085 -7.592 1.00 0.00 O ATOM 163 CB LEU A 13 2.162 -2.016 -9.018 1.00 0.00 C ATOM 164 CG LEU A 13 2.531 -3.219 -9.879 1.00 0.00 C ATOM 165 CD1 LEU A 13 1.973 -3.031 -11.287 1.00 0.00 C ATOM 166 CD2 LEU A 13 4.053 -3.359 -9.954 1.00 0.00 C ATOM 0 H LEU A 13 4.007 -3.054 -7.753 1.00 0.00 H new ATOM 0 HA LEU A 13 1.720 -1.647 -6.931 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.252 -1.548 -9.392 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.949 -1.263 -9.063 1.00 0.00 H new ATOM 0 HG LEU A 13 2.107 -4.119 -9.433 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.238 -3.892 -11.901 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.888 -2.939 -11.239 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.394 -2.128 -11.728 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.309 -4.220 -10.571 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.480 -2.458 -10.394 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.455 -3.499 -8.951 1.00 0.00 H new ATOM 178 N TYR A 14 1.054 -4.740 -7.377 1.00 0.00 N ATOM 179 CA TYR A 14 -0.083 -5.690 -7.302 1.00 0.00 C ATOM 180 C TYR A 14 -0.253 -6.053 -5.853 1.00 0.00 C ATOM 181 O TYR A 14 -1.345 -6.236 -5.354 1.00 0.00 O ATOM 182 CB TYR A 14 0.212 -6.936 -8.138 1.00 0.00 C ATOM 183 CG TYR A 14 -1.043 -7.765 -8.273 1.00 0.00 C ATOM 184 CD1 TYR A 14 -1.983 -7.456 -9.266 1.00 0.00 C ATOM 185 CD2 TYR A 14 -1.268 -8.846 -7.409 1.00 0.00 C ATOM 186 CE1 TYR A 14 -3.146 -8.226 -9.395 1.00 0.00 C ATOM 187 CE2 TYR A 14 -2.432 -9.616 -7.538 1.00 0.00 C ATOM 188 CZ TYR A 14 -3.370 -9.306 -8.531 1.00 0.00 C ATOM 189 OH TYR A 14 -4.515 -10.066 -8.659 1.00 0.00 O ATOM 0 H TYR A 14 1.984 -5.152 -7.305 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.995 -5.242 -7.697 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.577 -6.647 -9.124 1.00 0.00 H new ATOM 0 HB3 TYR A 14 0.999 -7.524 -7.667 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.810 -6.624 -9.932 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.544 -9.085 -6.644 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -3.870 -7.987 -10.160 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.606 -10.448 -6.872 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.514 -10.775 -7.983 1.00 0.00 H new ATOM 199 N GLN A 15 0.833 -6.101 -5.169 1.00 0.00 N ATOM 200 CA GLN A 15 0.786 -6.384 -3.734 1.00 0.00 C ATOM 201 C GLN A 15 0.055 -5.226 -3.078 1.00 0.00 C ATOM 202 O GLN A 15 -0.671 -5.385 -2.116 1.00 0.00 O ATOM 203 CB GLN A 15 2.215 -6.436 -3.234 1.00 0.00 C ATOM 204 CG GLN A 15 2.645 -7.888 -3.049 1.00 0.00 C ATOM 205 CD GLN A 15 3.188 -8.089 -1.633 1.00 0.00 C ATOM 206 OE1 GLN A 15 2.452 -8.015 -0.670 1.00 0.00 O ATOM 207 NE2 GLN A 15 4.457 -8.346 -1.466 1.00 0.00 N ATOM 0 H GLN A 15 1.767 -5.953 -5.551 1.00 0.00 H new ATOM 0 HA GLN A 15 0.282 -7.324 -3.511 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.877 -5.939 -3.943 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.299 -5.899 -2.289 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.799 -8.553 -3.222 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.409 -8.147 -3.782 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.075 -8.408 -2.275 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.830 -8.485 -0.527 1.00 0.00 H new ATOM 216 N LEU A 16 0.224 -4.052 -3.624 1.00 0.00 N ATOM 217 CA LEU A 16 -0.464 -2.872 -3.070 1.00 0.00 C ATOM 218 C LEU A 16 -1.867 -2.844 -3.642 1.00 0.00 C ATOM 219 O LEU A 16 -2.786 -2.299 -3.063 1.00 0.00 O ATOM 220 CB LEU A 16 0.317 -1.631 -3.472 1.00 0.00 C ATOM 221 CG LEU A 16 1.698 -1.709 -2.822 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.462 -0.412 -3.054 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.535 -1.947 -1.319 1.00 0.00 C ATOM 0 H LEU A 16 0.815 -3.868 -4.435 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.522 -2.909 -1.982 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.409 -1.574 -4.557 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.206 -0.731 -3.149 1.00 0.00 H new ATOM 0 HG LEU A 16 2.258 -2.531 -3.267 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.444 -0.480 -2.586 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.581 -0.246 -4.125 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.909 0.419 -2.617 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.518 -2.003 -0.851 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.970 -1.125 -0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.001 -2.883 -1.155 1.00 0.00 H new ATOM 235 N GLU A 17 -2.038 -3.463 -4.770 1.00 0.00 N ATOM 236 CA GLU A 17 -3.376 -3.521 -5.383 1.00 0.00 C ATOM 237 C GLU A 17 -4.219 -4.516 -4.583 1.00 0.00 C ATOM 238 O GLU A 17 -5.436 -4.479 -4.596 1.00 0.00 O ATOM 239 CB GLU A 17 -3.232 -4.014 -6.823 1.00 0.00 C ATOM 240 CG GLU A 17 -4.603 -4.028 -7.501 1.00 0.00 C ATOM 241 CD GLU A 17 -4.445 -4.443 -8.965 1.00 0.00 C ATOM 242 OE1 GLU A 17 -3.603 -3.870 -9.636 1.00 0.00 O ATOM 243 OE2 GLU A 17 -5.169 -5.328 -9.391 1.00 0.00 O ATOM 0 H GLU A 17 -1.300 -3.933 -5.294 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.851 -2.540 -5.380 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.550 -3.366 -7.373 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.800 -5.015 -6.834 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.268 -4.721 -6.986 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.061 -3.041 -7.439 1.00 0.00 H new ATOM 250 N ASN A 18 -3.570 -5.412 -3.884 1.00 0.00 N ATOM 251 CA ASN A 18 -4.321 -6.427 -3.091 1.00 0.00 C ATOM 252 C ASN A 18 -4.912 -5.786 -1.837 1.00 0.00 C ATOM 253 O ASN A 18 -5.847 -6.295 -1.253 1.00 0.00 O ATOM 254 CB ASN A 18 -3.376 -7.559 -2.687 1.00 0.00 C ATOM 255 CG ASN A 18 -4.190 -8.823 -2.408 1.00 0.00 C ATOM 256 OD1 ASN A 18 -4.991 -9.235 -3.222 1.00 0.00 O ATOM 257 ND2 ASN A 18 -4.019 -9.460 -1.282 1.00 0.00 N ATOM 0 H ASN A 18 -2.554 -5.483 -3.829 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.132 -6.824 -3.702 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.654 -7.746 -3.482 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.808 -7.275 -1.801 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.558 -10.303 -1.086 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.346 -9.114 -0.598 1.00 0.00 H new ATOM 264 N TYR A 19 -4.377 -4.678 -1.414 1.00 0.00 N ATOM 265 CA TYR A 19 -4.919 -4.020 -0.194 1.00 0.00 C ATOM 266 C TYR A 19 -6.027 -3.043 -0.586 1.00 0.00 C ATOM 267 O TYR A 19 -6.285 -2.079 0.106 1.00 0.00 O ATOM 268 CB TYR A 19 -3.801 -3.261 0.518 1.00 0.00 C ATOM 269 CG TYR A 19 -2.805 -4.243 1.085 1.00 0.00 C ATOM 270 CD1 TYR A 19 -3.163 -5.053 2.171 1.00 0.00 C ATOM 271 CD2 TYR A 19 -1.526 -4.348 0.523 1.00 0.00 C ATOM 272 CE1 TYR A 19 -2.240 -5.967 2.697 1.00 0.00 C ATOM 273 CE2 TYR A 19 -0.603 -5.261 1.050 1.00 0.00 C ATOM 274 CZ TYR A 19 -0.961 -6.071 2.136 1.00 0.00 C ATOM 275 OH TYR A 19 -0.052 -6.971 2.654 1.00 0.00 O ATOM 0 H TYR A 19 -3.592 -4.201 -1.857 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.325 -4.780 0.474 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.305 -2.586 -0.179 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.216 -2.646 1.317 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.150 -4.973 2.602 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.252 -3.726 -0.316 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.515 -6.591 3.535 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.384 -5.340 0.619 1.00 0.00 H new ATOM 0 HH TYR A 19 0.786 -6.917 2.149 1.00 0.00 H new ATOM 285 N CYS A 20 -6.690 -3.279 -1.687 1.00 0.00 N ATOM 286 CA CYS A 20 -7.780 -2.348 -2.097 1.00 0.00 C ATOM 287 C CYS A 20 -9.062 -2.698 -1.346 1.00 0.00 C ATOM 288 O CYS A 20 -9.342 -3.849 -1.074 1.00 0.00 O ATOM 289 CB CYS A 20 -8.016 -2.457 -3.603 1.00 0.00 C ATOM 290 SG CYS A 20 -6.565 -1.817 -4.468 1.00 0.00 S ATOM 0 H CYS A 20 -6.526 -4.067 -2.314 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.489 -1.326 -1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.195 -3.495 -3.883 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.904 -1.893 -3.888 1.00 0.00 H new ATOM 349 N ASN B 3 11.174 -1.169 -6.408 1.00 0.00 N ATOM 350 CA ASN B 3 11.452 -2.060 -5.249 1.00 0.00 C ATOM 351 C ASN B 3 11.881 -1.201 -4.063 1.00 0.00 C ATOM 352 O ASN B 3 12.989 -1.304 -3.574 1.00 0.00 O ATOM 353 CB ASN B 3 12.576 -3.030 -5.611 1.00 0.00 C ATOM 354 CG ASN B 3 12.015 -4.167 -6.466 1.00 0.00 C ATOM 355 OD1 ASN B 3 12.443 -4.370 -7.584 1.00 0.00 O ATOM 356 ND2 ASN B 3 11.068 -4.924 -5.982 1.00 0.00 N ATOM 0 HA ASN B 3 10.558 -2.628 -4.992 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.362 -2.506 -6.155 1.00 0.00 H new ATOM 0 HB3 ASN B 3 13.029 -3.432 -4.705 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.688 -5.686 -6.543 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.709 -4.753 -5.043 1.00 0.00 H new ATOM 363 N GLN B 4 11.019 -0.336 -3.612 1.00 0.00 N ATOM 364 CA GLN B 4 11.378 0.551 -2.478 1.00 0.00 C ATOM 365 C GLN B 4 10.377 0.380 -1.325 1.00 0.00 C ATOM 366 O GLN B 4 9.347 -0.269 -1.459 1.00 0.00 O ATOM 367 CB GLN B 4 11.353 1.998 -2.969 1.00 0.00 C ATOM 368 CG GLN B 4 11.950 2.907 -1.899 1.00 0.00 C ATOM 369 CD GLN B 4 12.435 4.208 -2.541 1.00 0.00 C ATOM 370 OE1 GLN B 4 11.701 5.173 -2.615 1.00 0.00 O ATOM 371 NE2 GLN B 4 13.650 4.275 -3.012 1.00 0.00 N ATOM 0 H GLN B 4 10.078 -0.206 -3.983 1.00 0.00 H new ATOM 0 HA GLN B 4 12.371 0.291 -2.112 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.919 2.089 -3.896 1.00 0.00 H new ATOM 0 HB3 GLN B 4 10.329 2.301 -3.190 1.00 0.00 H new ATOM 0 HG2 GLN B 4 11.204 3.123 -1.134 1.00 0.00 H new ATOM 0 HG3 GLN B 4 12.779 2.404 -1.402 1.00 0.00 H new ATOM 0 HE21 GLN B 4 14.266 3.465 -2.950 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.983 5.138 -3.442 1.00 0.00 H new ATOM 380 N HIS B 5 10.684 0.967 -0.194 1.00 0.00 N ATOM 381 CA HIS B 5 9.781 0.873 0.990 1.00 0.00 C ATOM 382 C HIS B 5 8.666 1.911 0.842 1.00 0.00 C ATOM 383 O HIS B 5 8.639 2.662 -0.112 1.00 0.00 O ATOM 384 CB HIS B 5 10.577 1.156 2.271 1.00 0.00 C ATOM 385 CG HIS B 5 12.025 0.786 2.071 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.797 1.392 1.101 1.00 0.00 N ATOM 387 CD2 HIS B 5 12.821 -0.119 2.719 1.00 0.00 C ATOM 388 CE1 HIS B 5 14.019 0.848 1.184 1.00 0.00 C ATOM 389 NE2 HIS B 5 14.082 -0.081 2.160 1.00 0.00 N ATOM 0 H HIS B 5 11.532 1.513 -0.042 1.00 0.00 H new ATOM 0 HA HIS B 5 9.353 -0.128 1.050 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.496 2.211 2.534 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.159 0.587 3.102 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.513 -0.758 3.534 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.849 1.119 0.549 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.893 -0.639 2.429 1.00 0.00 H new ATOM 397 N LEU B 6 7.740 1.961 1.764 1.00 0.00 N ATOM 398 CA LEU B 6 6.629 2.953 1.635 1.00 0.00 C ATOM 399 C LEU B 6 6.268 3.547 2.994 1.00 0.00 C ATOM 400 O LEU B 6 6.746 3.122 4.023 1.00 0.00 O ATOM 401 CB LEU B 6 5.383 2.230 1.101 1.00 0.00 C ATOM 402 CG LEU B 6 4.890 2.776 -0.259 1.00 0.00 C ATOM 403 CD1 LEU B 6 6.065 3.260 -1.103 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.180 1.649 -1.013 1.00 0.00 C ATOM 0 H LEU B 6 7.703 1.366 2.592 1.00 0.00 H new ATOM 0 HA LEU B 6 6.954 3.748 0.964 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.605 1.168 0.998 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.580 2.319 1.832 1.00 0.00 H new ATOM 0 HG LEU B 6 4.214 3.612 -0.079 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.696 3.640 -2.056 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.590 4.055 -0.574 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.749 2.431 -1.283 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.827 2.021 -1.975 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.875 0.825 -1.175 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.331 1.297 -0.426 1.00 0.00 H new ATOM 416 N CYS B 7 5.390 4.516 2.984 1.00 0.00 N ATOM 417 CA CYS B 7 4.931 5.160 4.246 1.00 0.00 C ATOM 418 C CYS B 7 4.383 6.553 3.926 1.00 0.00 C ATOM 419 O CYS B 7 4.911 7.267 3.092 1.00 0.00 O ATOM 420 CB CYS B 7 6.082 5.271 5.252 1.00 0.00 C ATOM 421 SG CYS B 7 5.738 4.181 6.660 1.00 0.00 S ATOM 0 H CYS B 7 4.965 4.894 2.137 1.00 0.00 H new ATOM 0 HA CYS B 7 4.149 4.546 4.692 1.00 0.00 H new ATOM 0 HB2 CYS B 7 7.024 4.991 4.780 1.00 0.00 H new ATOM 0 HB3 CYS B 7 6.189 6.302 5.590 1.00 0.00 H new ATOM 426 N GLY B 8 3.321 6.940 4.575 1.00 0.00 N ATOM 427 CA GLY B 8 2.729 8.280 4.313 1.00 0.00 C ATOM 428 C GLY B 8 2.073 8.301 2.930 1.00 0.00 C ATOM 429 O GLY B 8 1.476 7.334 2.494 1.00 0.00 O ATOM 0 H GLY B 8 2.836 6.383 5.279 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.990 8.516 5.079 1.00 0.00 H new ATOM 0 HA3 GLY B 8 3.503 9.046 4.369 1.00 0.00 H new ATOM 433 N SER B 9 2.175 9.404 2.239 1.00 0.00 N ATOM 434 CA SER B 9 1.554 9.499 0.888 1.00 0.00 C ATOM 435 C SER B 9 2.155 8.441 -0.035 1.00 0.00 C ATOM 436 O SER B 9 1.526 7.992 -0.972 1.00 0.00 O ATOM 437 CB SER B 9 1.809 10.888 0.304 1.00 0.00 C ATOM 438 OG SER B 9 0.867 11.806 0.846 1.00 0.00 O ATOM 0 H SER B 9 2.662 10.244 2.552 1.00 0.00 H new ATOM 0 HA SER B 9 0.481 9.332 0.976 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.824 11.212 0.535 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.723 10.860 -0.782 1.00 0.00 H new ATOM 0 HG SER B 9 1.029 12.698 0.475 1.00 0.00 H new ATOM 444 N ASP B 10 3.367 8.037 0.217 1.00 0.00 N ATOM 445 CA ASP B 10 3.999 7.007 -0.656 1.00 0.00 C ATOM 446 C ASP B 10 3.122 5.757 -0.678 1.00 0.00 C ATOM 447 O ASP B 10 2.895 5.154 -1.711 1.00 0.00 O ATOM 448 CB ASP B 10 5.382 6.648 -0.110 1.00 0.00 C ATOM 449 CG ASP B 10 6.250 7.906 -0.041 1.00 0.00 C ATOM 450 OD1 ASP B 10 6.080 8.767 -0.887 1.00 0.00 O ATOM 451 OD2 ASP B 10 7.073 7.984 0.856 1.00 0.00 O ATOM 0 H ASP B 10 3.947 8.373 0.986 1.00 0.00 H new ATOM 0 HA ASP B 10 4.101 7.402 -1.667 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.289 6.204 0.881 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.854 5.903 -0.750 1.00 0.00 H new ATOM 456 N LEU B 11 2.625 5.358 0.455 1.00 0.00 N ATOM 457 CA LEU B 11 1.769 4.147 0.499 1.00 0.00 C ATOM 458 C LEU B 11 0.405 4.458 -0.120 1.00 0.00 C ATOM 459 O LEU B 11 -0.172 3.638 -0.802 1.00 0.00 O ATOM 460 CB LEU B 11 1.603 3.710 1.954 1.00 0.00 C ATOM 461 CG LEU B 11 1.036 2.288 2.024 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.723 1.385 0.992 1.00 0.00 C ATOM 463 CD2 LEU B 11 1.287 1.734 3.426 1.00 0.00 C ATOM 0 H LEU B 11 2.775 5.819 1.353 1.00 0.00 H new ATOM 0 HA LEU B 11 2.234 3.341 -0.070 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.565 3.750 2.464 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.938 4.399 2.474 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.032 2.313 1.808 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.308 0.379 1.055 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.556 1.784 -0.009 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.793 1.350 1.195 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.889 0.721 3.494 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.359 1.717 3.624 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.792 2.368 4.162 1.00 0.00 H new ATOM 475 N VAL B 12 -0.118 5.633 0.099 1.00 0.00 N ATOM 476 CA VAL B 12 -1.445 5.964 -0.496 1.00 0.00 C ATOM 477 C VAL B 12 -1.281 6.192 -2.001 1.00 0.00 C ATOM 478 O VAL B 12 -2.050 5.695 -2.799 1.00 0.00 O ATOM 479 CB VAL B 12 -2.029 7.216 0.183 1.00 0.00 C ATOM 480 CG1 VAL B 12 -1.526 7.286 1.621 1.00 0.00 C ATOM 481 CG2 VAL B 12 -1.600 8.487 -0.558 1.00 0.00 C ATOM 0 H VAL B 12 0.310 6.371 0.658 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.136 5.136 -0.336 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.117 7.148 0.163 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -1.936 8.171 2.107 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.844 6.395 2.162 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.437 7.343 1.623 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.024 9.359 -0.060 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.512 8.561 -0.555 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.958 8.447 -1.587 1.00 0.00 H new ATOM 491 N GLU B 13 -0.282 6.935 -2.396 1.00 0.00 N ATOM 492 CA GLU B 13 -0.077 7.182 -3.848 1.00 0.00 C ATOM 493 C GLU B 13 -0.071 5.838 -4.583 1.00 0.00 C ATOM 494 O GLU B 13 -0.455 5.743 -5.732 1.00 0.00 O ATOM 495 CB GLU B 13 1.254 7.922 -4.060 1.00 0.00 C ATOM 496 CG GLU B 13 2.411 6.923 -4.163 1.00 0.00 C ATOM 497 CD GLU B 13 3.743 7.661 -4.021 1.00 0.00 C ATOM 498 OE1 GLU B 13 3.723 8.881 -3.990 1.00 0.00 O ATOM 499 OE2 GLU B 13 4.762 6.994 -3.945 1.00 0.00 O ATOM 0 H GLU B 13 0.397 7.379 -1.777 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.883 7.801 -4.243 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.202 8.523 -4.968 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.431 8.609 -3.232 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.320 6.165 -3.385 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.372 6.404 -5.121 1.00 0.00 H new ATOM 506 N ALA B 14 0.342 4.792 -3.916 1.00 0.00 N ATOM 507 CA ALA B 14 0.350 3.454 -4.566 1.00 0.00 C ATOM 508 C ALA B 14 -1.028 2.828 -4.387 1.00 0.00 C ATOM 509 O ALA B 14 -1.643 2.366 -5.329 1.00 0.00 O ATOM 510 CB ALA B 14 1.406 2.563 -3.910 1.00 0.00 C ATOM 0 H ALA B 14 0.673 4.809 -2.951 1.00 0.00 H new ATOM 0 HA ALA B 14 0.586 3.555 -5.625 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.406 1.585 -4.391 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.389 3.022 -4.020 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.177 2.446 -2.851 1.00 0.00 H new ATOM 516 N LEU B 15 -1.524 2.818 -3.181 1.00 0.00 N ATOM 517 CA LEU B 15 -2.864 2.237 -2.936 1.00 0.00 C ATOM 518 C LEU B 15 -3.903 3.009 -3.756 1.00 0.00 C ATOM 519 O LEU B 15 -4.801 2.438 -4.342 1.00 0.00 O ATOM 520 CB LEU B 15 -3.192 2.371 -1.450 1.00 0.00 C ATOM 521 CG LEU B 15 -2.266 1.464 -0.619 1.00 0.00 C ATOM 522 CD1 LEU B 15 -2.902 1.206 0.739 1.00 0.00 C ATOM 523 CD2 LEU B 15 -2.018 0.122 -1.328 1.00 0.00 C ATOM 0 H LEU B 15 -1.054 3.189 -2.355 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.877 1.187 -3.227 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.075 3.408 -1.136 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.233 2.100 -1.274 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.308 1.970 -0.498 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.249 0.564 1.330 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.047 2.153 1.259 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.866 0.716 0.602 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.361 -0.496 -0.717 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.967 -0.393 -1.475 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.550 0.303 -2.296 1.00 0.00 H new ATOM 535 N TYR B 16 -3.789 4.310 -3.793 1.00 0.00 N ATOM 536 CA TYR B 16 -4.772 5.122 -4.567 1.00 0.00 C ATOM 537 C TYR B 16 -4.650 4.813 -6.061 1.00 0.00 C ATOM 538 O TYR B 16 -5.630 4.784 -6.778 1.00 0.00 O ATOM 539 CB TYR B 16 -4.500 6.610 -4.340 1.00 0.00 C ATOM 540 CG TYR B 16 -5.656 7.221 -3.590 1.00 0.00 C ATOM 541 CD1 TYR B 16 -6.945 7.177 -4.137 1.00 0.00 C ATOM 542 CD2 TYR B 16 -5.443 7.832 -2.347 1.00 0.00 C ATOM 543 CE1 TYR B 16 -8.021 7.744 -3.443 1.00 0.00 C ATOM 544 CE2 TYR B 16 -6.520 8.399 -1.653 1.00 0.00 C ATOM 545 CZ TYR B 16 -7.809 8.355 -2.201 1.00 0.00 C ATOM 546 OH TYR B 16 -8.870 8.913 -1.517 1.00 0.00 O ATOM 0 H TYR B 16 -3.059 4.844 -3.322 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.778 4.873 -4.228 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.576 6.740 -3.776 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.364 7.116 -5.296 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -7.109 6.705 -5.095 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.450 7.866 -1.924 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -9.014 7.710 -3.866 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -6.357 8.870 -0.695 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.551 9.294 -0.673 1.00 0.00 H new ATOM 556 N LEU B 17 -3.456 4.595 -6.542 1.00 0.00 N ATOM 557 CA LEU B 17 -3.285 4.306 -7.995 1.00 0.00 C ATOM 558 C LEU B 17 -3.637 2.847 -8.287 1.00 0.00 C ATOM 559 O LEU B 17 -3.985 2.493 -9.395 1.00 0.00 O ATOM 560 CB LEU B 17 -1.831 4.574 -8.398 1.00 0.00 C ATOM 561 CG LEU B 17 -1.660 4.402 -9.913 1.00 0.00 C ATOM 562 CD1 LEU B 17 -2.874 4.979 -10.650 1.00 0.00 C ATOM 563 CD2 LEU B 17 -0.400 5.146 -10.361 1.00 0.00 C ATOM 0 H LEU B 17 -2.595 4.604 -5.995 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.951 4.951 -8.568 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.545 5.584 -8.105 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.168 3.889 -7.870 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.573 3.341 -10.146 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.742 4.851 -11.724 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.776 4.456 -10.331 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -2.969 6.040 -10.420 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.271 5.029 -11.437 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.498 6.205 -10.121 1.00 0.00 H new ATOM 0 HD23 LEU B 17 0.468 4.735 -9.845 1.00 0.00 H new ATOM 575 N VAL B 18 -3.551 2.000 -7.304 1.00 0.00 N ATOM 576 CA VAL B 18 -3.882 0.565 -7.529 1.00 0.00 C ATOM 577 C VAL B 18 -5.348 0.330 -7.176 1.00 0.00 C ATOM 578 O VAL B 18 -6.000 -0.539 -7.720 1.00 0.00 O ATOM 579 CB VAL B 18 -2.994 -0.311 -6.642 1.00 0.00 C ATOM 580 CG1 VAL B 18 -1.553 0.175 -6.728 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.461 -0.216 -5.191 1.00 0.00 C ATOM 0 H VAL B 18 -3.266 2.237 -6.354 1.00 0.00 H new ATOM 0 HA VAL B 18 -3.710 0.308 -8.574 1.00 0.00 H new ATOM 0 HB VAL B 18 -3.059 -1.344 -6.982 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.920 -0.449 -6.096 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -1.209 0.113 -7.760 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.497 1.209 -6.389 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -2.826 -0.841 -4.563 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.397 0.819 -4.855 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.493 -0.558 -5.118 1.00 0.00 H new ATOM 591 N CYS B 19 -5.865 1.097 -6.261 1.00 0.00 N ATOM 592 CA CYS B 19 -7.286 0.923 -5.857 1.00 0.00 C ATOM 593 C CYS B 19 -8.155 1.977 -6.545 1.00 0.00 C ATOM 594 O CYS B 19 -8.927 1.675 -7.433 1.00 0.00 O ATOM 595 CB CYS B 19 -7.392 1.077 -4.341 1.00 0.00 C ATOM 596 SG CYS B 19 -6.214 -0.048 -3.558 1.00 0.00 S ATOM 0 H CYS B 19 -5.364 1.840 -5.774 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.633 -0.067 -6.153 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -7.181 2.106 -4.050 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.406 0.853 -4.009 1.00 0.00 H new ATOM 601 N GLY B 20 -8.036 3.211 -6.142 1.00 0.00 N ATOM 602 CA GLY B 20 -8.855 4.282 -6.774 1.00 0.00 C ATOM 603 C GLY B 20 -10.300 4.195 -6.277 1.00 0.00 C ATOM 604 O GLY B 20 -10.650 4.752 -5.255 1.00 0.00 O ATOM 0 H GLY B 20 -7.407 3.524 -5.402 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -8.437 5.260 -6.535 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.828 4.180 -7.859 1.00 0.00 H new ATOM 608 N GLU B 21 -11.145 3.508 -6.999 1.00 0.00 N ATOM 609 CA GLU B 21 -12.571 3.396 -6.580 1.00 0.00 C ATOM 610 C GLU B 21 -12.700 2.448 -5.387 1.00 0.00 C ATOM 611 O GLU B 21 -13.506 2.661 -4.503 1.00 0.00 O ATOM 612 CB GLU B 21 -13.403 2.865 -7.748 1.00 0.00 C ATOM 613 CG GLU B 21 -14.148 4.025 -8.412 1.00 0.00 C ATOM 614 CD GLU B 21 -14.923 3.510 -9.627 1.00 0.00 C ATOM 615 OE1 GLU B 21 -14.610 2.425 -10.090 1.00 0.00 O ATOM 616 OE2 GLU B 21 -15.817 4.209 -10.075 1.00 0.00 O ATOM 0 H GLU B 21 -10.908 3.019 -7.862 1.00 0.00 H new ATOM 0 HA GLU B 21 -12.934 4.381 -6.287 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.757 2.371 -8.474 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -14.113 2.118 -7.393 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -14.833 4.486 -7.700 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.441 4.796 -8.719 1.00 0.00 H new ATOM 623 N ARG B 22 -11.921 1.403 -5.346 1.00 0.00 N ATOM 624 CA ARG B 22 -12.012 0.459 -4.211 1.00 0.00 C ATOM 625 C ARG B 22 -11.306 1.050 -2.988 1.00 0.00 C ATOM 626 O ARG B 22 -11.160 0.398 -1.973 1.00 0.00 O ATOM 627 CB ARG B 22 -11.340 -0.851 -4.611 1.00 0.00 C ATOM 628 CG ARG B 22 -11.745 -1.218 -6.042 1.00 0.00 C ATOM 629 CD ARG B 22 -13.261 -1.085 -6.196 1.00 0.00 C ATOM 630 NE ARG B 22 -13.935 -2.131 -5.379 1.00 0.00 N ATOM 631 CZ ARG B 22 -15.160 -1.948 -4.965 1.00 0.00 C ATOM 632 NH1 ARG B 22 -15.914 -1.049 -5.537 1.00 0.00 N ATOM 633 NH2 ARG B 22 -15.627 -2.661 -3.978 1.00 0.00 N ATOM 0 H ARG B 22 -11.226 1.166 -6.054 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.058 0.279 -3.961 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.257 -0.752 -4.543 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -11.631 -1.646 -3.924 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -11.238 -0.565 -6.753 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.434 -2.238 -6.268 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -13.584 -0.094 -5.877 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -13.542 -1.190 -7.244 1.00 0.00 H new ATOM 0 HE ARG B 22 -13.440 -2.991 -5.142 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -15.546 -0.490 -6.307 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -16.871 -0.906 -5.214 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -15.036 -3.361 -3.530 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -16.584 -2.519 -3.654 1.00 0.00 H new ATOM 647 N GLY B 23 -10.865 2.279 -3.071 1.00 0.00 N ATOM 648 CA GLY B 23 -10.170 2.895 -1.907 1.00 0.00 C ATOM 649 C GLY B 23 -9.165 1.894 -1.338 1.00 0.00 C ATOM 650 O GLY B 23 -8.879 0.880 -1.944 1.00 0.00 O ATOM 0 H GLY B 23 -10.957 2.878 -3.891 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.659 3.808 -2.214 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.894 3.177 -1.143 1.00 0.00 H new ATOM 654 N PHE B 24 -8.628 2.159 -0.179 1.00 0.00 N ATOM 655 CA PHE B 24 -7.650 1.203 0.409 1.00 0.00 C ATOM 656 C PHE B 24 -7.935 1.016 1.899 1.00 0.00 C ATOM 657 O PHE B 24 -8.706 1.743 2.493 1.00 0.00 O ATOM 658 CB PHE B 24 -6.224 1.728 0.223 1.00 0.00 C ATOM 659 CG PHE B 24 -6.204 3.238 0.295 1.00 0.00 C ATOM 660 CD1 PHE B 24 -6.594 4.000 -0.815 1.00 0.00 C ATOM 661 CD2 PHE B 24 -5.779 3.877 1.468 1.00 0.00 C ATOM 662 CE1 PHE B 24 -6.561 5.400 -0.751 1.00 0.00 C ATOM 663 CE2 PHE B 24 -5.744 5.276 1.531 1.00 0.00 C ATOM 664 CZ PHE B 24 -6.134 6.038 0.422 1.00 0.00 C ATOM 0 H PHE B 24 -8.822 2.989 0.382 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.748 0.244 -0.100 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.574 1.312 0.993 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.831 1.398 -0.739 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.920 3.508 -1.720 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.478 3.290 2.324 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.864 5.987 -1.605 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -5.416 5.767 2.435 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.106 7.117 0.471 1.00 0.00 H new ATOM 674 N PHE B 25 -7.319 0.036 2.503 1.00 0.00 N ATOM 675 CA PHE B 25 -7.548 -0.215 3.953 1.00 0.00 C ATOM 676 C PHE B 25 -6.573 0.620 4.778 1.00 0.00 C ATOM 677 O PHE B 25 -6.963 1.428 5.595 1.00 0.00 O ATOM 678 CB PHE B 25 -7.324 -1.700 4.248 1.00 0.00 C ATOM 679 CG PHE B 25 -8.325 -2.170 5.274 1.00 0.00 C ATOM 680 CD1 PHE B 25 -8.229 -1.731 6.601 1.00 0.00 C ATOM 681 CD2 PHE B 25 -9.351 -3.047 4.898 1.00 0.00 C ATOM 682 CE1 PHE B 25 -9.159 -2.169 7.552 1.00 0.00 C ATOM 683 CE2 PHE B 25 -10.281 -3.486 5.850 1.00 0.00 C ATOM 684 CZ PHE B 25 -10.185 -3.047 7.177 1.00 0.00 C ATOM 0 H PHE B 25 -6.665 -0.603 2.052 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.569 0.062 4.214 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.426 -2.282 3.332 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.310 -1.859 4.615 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.438 -1.055 6.890 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.425 -3.385 3.875 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.086 -1.830 8.575 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.072 -4.163 5.561 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.902 -3.385 7.911 1.00 0.00 H new ATOM 694 N TYR B 26 -5.307 0.427 4.560 1.00 0.00 N ATOM 695 CA TYR B 26 -4.283 1.201 5.317 1.00 0.00 C ATOM 696 C TYR B 26 -4.519 1.040 6.821 1.00 0.00 C ATOM 697 O TYR B 26 -5.468 1.562 7.371 1.00 0.00 O ATOM 698 CB TYR B 26 -4.388 2.678 4.941 1.00 0.00 C ATOM 699 CG TYR B 26 -3.479 3.494 5.830 1.00 0.00 C ATOM 700 CD1 TYR B 26 -2.124 3.156 5.947 1.00 0.00 C ATOM 701 CD2 TYR B 26 -3.991 4.592 6.534 1.00 0.00 C ATOM 702 CE1 TYR B 26 -1.281 3.915 6.769 1.00 0.00 C ATOM 703 CE2 TYR B 26 -3.147 5.351 7.357 1.00 0.00 C ATOM 704 CZ TYR B 26 -1.792 5.013 7.474 1.00 0.00 C ATOM 705 OH TYR B 26 -0.961 5.762 8.282 1.00 0.00 O ATOM 0 H TYR B 26 -4.931 -0.239 3.885 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.290 0.827 5.068 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.112 2.818 3.896 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.418 3.018 5.047 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -1.730 2.310 5.403 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.035 4.853 6.443 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.237 3.654 6.859 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -3.541 6.197 7.901 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.474 6.487 8.697 1.00 0.00 H new ATOM 715 N THR B 27 -3.660 0.324 7.490 1.00 0.00 N ATOM 716 CA THR B 27 -3.832 0.135 8.957 1.00 0.00 C ATOM 717 C THR B 27 -2.747 0.919 9.701 1.00 0.00 C ATOM 718 O THR B 27 -2.030 1.710 9.120 1.00 0.00 O ATOM 719 CB THR B 27 -3.709 -1.353 9.298 1.00 0.00 C ATOM 720 OG1 THR B 27 -2.341 -1.733 9.253 1.00 0.00 O ATOM 721 CG2 THR B 27 -4.502 -2.182 8.287 1.00 0.00 C ATOM 0 H THR B 27 -2.846 -0.139 7.085 1.00 0.00 H new ATOM 0 HA THR B 27 -4.815 0.497 9.258 1.00 0.00 H new ATOM 0 HB THR B 27 -4.107 -1.530 10.297 1.00 0.00 H new ATOM 0 HG1 THR B 27 -2.258 -2.685 9.472 1.00 0.00 H new ATOM 0 HG21 THR B 27 -4.412 -3.240 8.533 1.00 0.00 H new ATOM 0 HG22 THR B 27 -5.552 -1.890 8.320 1.00 0.00 H new ATOM 0 HG23 THR B 27 -4.109 -2.008 7.285 1.00 0.00 H new