USER MOD reduce.3.24.130724 H: found=0, std=0, add=280, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 280 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 5 GLN : amide:sc= 0 X(o=-0.98,f=-1.3) USER MOD Set 1.2: A 19 TYR OH : rot 30:sc= -0.976 USER MOD Single : A 8 THR OG1 : rot -160:sc= -0.374 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.358 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.173 X(o=-0.17,f=-0.17) USER MOD Single : A 18 ASN : amide:sc= 0.13 X(o=0.13,f=-0.007) USER MOD Single : B 4 GLN : amide:sc= -0.406 X(o=-0.41,f=-0.83) USER MOD Single : B 5 HIS : no HE2:sc= -1.19 K(o=-1.2,f=-2.9) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.00242 X(o=-0.0024,f=-0.0024) USER MOD Single : B 16 TYR OH : rot -109:sc= 0.0643 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 3.311 8.791 1.101 1.00 0.00 N ATOM 11 CA ILE A 2 1.974 8.820 0.440 1.00 0.00 C ATOM 12 C ILE A 2 0.980 8.165 1.416 1.00 0.00 C ATOM 13 O ILE A 2 0.503 7.062 1.227 1.00 0.00 O ATOM 14 CB ILE A 2 2.042 8.037 -0.926 1.00 0.00 C ATOM 15 CG1 ILE A 2 2.883 8.828 -1.990 1.00 0.00 C ATOM 16 CG2 ILE A 2 0.615 7.943 -1.537 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.366 8.948 -1.632 1.00 0.00 C ATOM 0 HA ILE A 2 1.657 9.838 0.213 1.00 0.00 H new ATOM 0 HB ILE A 2 2.483 7.063 -0.715 1.00 0.00 H new ATOM 0 HG12 ILE A 2 2.790 8.332 -2.956 1.00 0.00 H new ATOM 0 HG13 ILE A 2 2.463 9.827 -2.103 1.00 0.00 H new ATOM 0 HG21 ILE A 2 0.659 7.402 -2.482 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.042 7.415 -0.846 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.227 8.947 -1.711 1.00 0.00 H new ATOM 0 HD11 ILE A 2 4.884 9.506 -2.412 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.470 9.471 -0.681 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.802 7.952 -1.548 1.00 0.00 H new ATOM 29 N VAL A 3 0.714 8.909 2.459 1.00 0.00 N ATOM 30 CA VAL A 3 -0.234 8.470 3.536 1.00 0.00 C ATOM 31 C VAL A 3 -1.532 9.267 3.324 1.00 0.00 C ATOM 32 O VAL A 3 -2.614 8.836 3.662 1.00 0.00 O ATOM 33 CB VAL A 3 0.385 8.787 4.932 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.628 10.315 5.116 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.555 8.283 6.066 1.00 0.00 C ATOM 0 H VAL A 3 1.125 9.829 2.616 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.429 7.398 3.494 1.00 0.00 H new ATOM 0 HB VAL A 3 1.344 8.272 4.987 1.00 0.00 H new ATOM 0 HG11 VAL A 3 1.060 10.499 6.100 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.314 10.670 4.347 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.320 10.847 5.031 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -0.111 8.511 7.035 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.522 8.779 5.985 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.691 7.206 5.974 1.00 0.00 H new ATOM 45 N GLU A 4 -1.366 10.428 2.758 1.00 0.00 N ATOM 46 CA GLU A 4 -2.513 11.332 2.471 1.00 0.00 C ATOM 47 C GLU A 4 -3.480 10.831 1.400 1.00 0.00 C ATOM 48 O GLU A 4 -4.578 11.328 1.255 1.00 0.00 O ATOM 49 CB GLU A 4 -1.933 12.718 2.076 1.00 0.00 C ATOM 50 CG GLU A 4 -0.711 12.595 1.106 1.00 0.00 C ATOM 51 CD GLU A 4 -1.073 11.847 -0.182 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.880 12.388 -0.923 1.00 0.00 O ATOM 53 OE2 GLU A 4 -0.518 10.774 -0.349 1.00 0.00 O ATOM 0 H GLU A 4 -0.458 10.798 2.475 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.119 11.383 3.376 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.713 13.314 1.601 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.628 13.252 2.976 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.345 13.591 0.856 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.102 12.074 1.611 1.00 0.00 H new ATOM 60 N GLN A 5 -3.015 9.857 0.682 1.00 0.00 N ATOM 61 CA GLN A 5 -3.805 9.220 -0.414 1.00 0.00 C ATOM 62 C GLN A 5 -4.320 7.855 0.082 1.00 0.00 C ATOM 63 O GLN A 5 -5.416 7.444 -0.254 1.00 0.00 O ATOM 64 CB GLN A 5 -2.859 9.090 -1.612 1.00 0.00 C ATOM 65 CG GLN A 5 -3.510 8.377 -2.803 1.00 0.00 C ATOM 66 CD GLN A 5 -2.502 8.407 -3.963 1.00 0.00 C ATOM 67 OE1 GLN A 5 -1.472 7.762 -3.939 1.00 0.00 O ATOM 68 NE2 GLN A 5 -2.761 9.156 -4.997 1.00 0.00 N ATOM 0 H GLN A 5 -2.085 9.457 0.810 1.00 0.00 H new ATOM 0 HA GLN A 5 -4.677 9.804 -0.708 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.533 10.083 -1.922 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.967 8.542 -1.308 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -3.765 7.350 -2.543 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.438 8.874 -3.088 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.622 9.702 -5.029 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.103 9.197 -5.775 1.00 0.00 H new ATOM 77 N CYS A 6 -3.500 7.213 0.875 1.00 0.00 N ATOM 78 CA CYS A 6 -3.819 5.864 1.465 1.00 0.00 C ATOM 79 C CYS A 6 -4.517 5.722 2.827 1.00 0.00 C ATOM 80 O CYS A 6 -5.153 4.705 3.022 1.00 0.00 O ATOM 81 CB CYS A 6 -2.530 5.067 1.555 1.00 0.00 C ATOM 82 SG CYS A 6 -1.763 4.556 0.001 1.00 0.00 S ATOM 0 H CYS A 6 -2.588 7.577 1.151 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.582 5.514 0.769 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.804 5.661 2.110 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.727 4.172 2.145 1.00 0.00 H new ATOM 87 N CYS A 7 -4.424 6.663 3.738 1.00 0.00 N ATOM 88 CA CYS A 7 -5.108 6.485 5.045 1.00 0.00 C ATOM 89 C CYS A 7 -6.105 7.580 5.195 1.00 0.00 C ATOM 90 O CYS A 7 -7.230 7.361 5.601 1.00 0.00 O ATOM 91 CB CYS A 7 -4.145 6.578 6.191 1.00 0.00 C ATOM 92 SG CYS A 7 -4.981 6.540 7.803 1.00 0.00 S ATOM 0 H CYS A 7 -3.908 7.536 3.629 1.00 0.00 H new ATOM 0 HA CYS A 7 -5.573 5.499 5.061 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.435 5.753 6.133 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.570 7.500 6.105 1.00 0.00 H new ATOM 97 N THR A 8 -5.630 8.746 4.850 1.00 0.00 N ATOM 98 CA THR A 8 -6.490 9.952 4.936 1.00 0.00 C ATOM 99 C THR A 8 -7.766 9.655 4.125 1.00 0.00 C ATOM 100 O THR A 8 -8.866 10.049 4.457 1.00 0.00 O ATOM 101 CB THR A 8 -5.678 11.139 4.376 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.546 11.198 5.243 1.00 0.00 O ATOM 103 CG2 THR A 8 -6.413 12.475 4.543 1.00 0.00 C ATOM 0 H THR A 8 -4.682 8.912 4.512 1.00 0.00 H new ATOM 0 HA THR A 8 -6.788 10.206 5.953 1.00 0.00 H new ATOM 0 HB THR A 8 -5.470 10.998 3.315 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.135 12.086 5.184 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.802 13.280 4.134 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.364 12.436 4.012 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.596 12.660 5.602 1.00 0.00 H new ATOM 111 N SER A 9 -7.503 8.942 3.067 1.00 0.00 N ATOM 112 CA SER A 9 -8.509 8.475 2.077 1.00 0.00 C ATOM 113 C SER A 9 -8.090 7.031 1.777 1.00 0.00 C ATOM 114 O SER A 9 -7.300 6.465 2.508 1.00 0.00 O ATOM 115 CB SER A 9 -8.434 9.348 0.803 1.00 0.00 C ATOM 116 OG SER A 9 -8.932 10.617 1.206 1.00 0.00 O ATOM 0 H SER A 9 -6.555 8.644 2.836 1.00 0.00 H new ATOM 0 HA SER A 9 -9.535 8.540 2.440 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.411 9.423 0.434 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.034 8.925 -0.003 1.00 0.00 H new ATOM 0 HG SER A 9 -8.914 11.233 0.444 1.00 0.00 H new ATOM 122 N ILE A 10 -8.623 6.468 0.726 1.00 0.00 N ATOM 123 CA ILE A 10 -8.275 5.070 0.343 1.00 0.00 C ATOM 124 C ILE A 10 -7.505 5.177 -0.971 1.00 0.00 C ATOM 125 O ILE A 10 -7.852 5.947 -1.847 1.00 0.00 O ATOM 126 CB ILE A 10 -9.568 4.196 0.123 1.00 0.00 C ATOM 127 CG1 ILE A 10 -10.398 4.049 1.421 1.00 0.00 C ATOM 128 CG2 ILE A 10 -9.208 2.785 -0.391 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.521 5.098 1.457 1.00 0.00 C ATOM 0 H ILE A 10 -9.294 6.925 0.108 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.693 4.590 1.130 1.00 0.00 H new ATOM 0 HB ILE A 10 -10.165 4.721 -0.623 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -10.825 3.047 1.477 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.751 4.169 2.290 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -10.120 2.206 -0.533 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -8.679 2.868 -1.340 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -8.570 2.284 0.337 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.097 4.983 2.375 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.087 6.097 1.424 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -12.177 4.959 0.598 1.00 0.00 H new ATOM 141 N CYS A 11 -6.482 4.376 -1.044 1.00 0.00 N ATOM 142 CA CYS A 11 -5.594 4.306 -2.248 1.00 0.00 C ATOM 143 C CYS A 11 -5.823 2.854 -2.750 1.00 0.00 C ATOM 144 O CYS A 11 -6.512 2.105 -2.079 1.00 0.00 O ATOM 145 CB CYS A 11 -4.129 4.605 -1.768 1.00 0.00 C ATOM 146 SG CYS A 11 -3.165 3.378 -0.855 1.00 0.00 S ATOM 0 H CYS A 11 -6.211 3.741 -0.293 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.790 5.018 -3.050 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -3.552 4.865 -2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.176 5.498 -1.145 1.00 0.00 H new ATOM 151 N SER A 12 -5.276 2.458 -3.878 1.00 0.00 N ATOM 152 CA SER A 12 -5.524 1.048 -4.351 1.00 0.00 C ATOM 153 C SER A 12 -4.286 0.147 -4.326 1.00 0.00 C ATOM 154 O SER A 12 -3.269 0.508 -3.773 1.00 0.00 O ATOM 155 CB SER A 12 -6.133 1.150 -5.783 1.00 0.00 C ATOM 156 OG SER A 12 -5.093 1.505 -6.680 1.00 0.00 O ATOM 0 H SER A 12 -4.684 3.030 -4.480 1.00 0.00 H new ATOM 0 HA SER A 12 -6.210 0.562 -3.658 1.00 0.00 H new ATOM 0 HB2 SER A 12 -6.580 0.200 -6.075 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.927 1.896 -5.807 1.00 0.00 H new ATOM 0 HG SER A 12 -5.454 1.573 -7.589 1.00 0.00 H new ATOM 162 N LEU A 13 -4.418 -1.005 -4.931 1.00 0.00 N ATOM 163 CA LEU A 13 -3.303 -1.998 -4.984 1.00 0.00 C ATOM 164 C LEU A 13 -2.413 -1.689 -6.199 1.00 0.00 C ATOM 165 O LEU A 13 -1.222 -1.923 -6.168 1.00 0.00 O ATOM 166 CB LEU A 13 -3.936 -3.416 -5.082 1.00 0.00 C ATOM 167 CG LEU A 13 -2.885 -4.567 -4.962 1.00 0.00 C ATOM 168 CD1 LEU A 13 -2.519 -4.819 -3.473 1.00 0.00 C ATOM 169 CD2 LEU A 13 -3.463 -5.868 -5.566 1.00 0.00 C ATOM 0 H LEU A 13 -5.272 -1.306 -5.401 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.677 -1.948 -4.093 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.682 -3.530 -4.295 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.460 -3.508 -6.033 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.988 -4.271 -5.505 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.786 -5.624 -3.410 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.098 -3.910 -3.043 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.416 -5.100 -2.921 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.727 -6.667 -5.480 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.368 -6.149 -5.027 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -3.702 -5.706 -6.617 1.00 0.00 H new ATOM 181 N TYR A 14 -3.028 -1.166 -7.229 1.00 0.00 N ATOM 182 CA TYR A 14 -2.279 -0.811 -8.484 1.00 0.00 C ATOM 183 C TYR A 14 -1.567 0.500 -8.178 1.00 0.00 C ATOM 184 O TYR A 14 -0.390 0.678 -8.421 1.00 0.00 O ATOM 185 CB TYR A 14 -3.212 -0.559 -9.649 1.00 0.00 C ATOM 186 CG TYR A 14 -2.307 -0.271 -10.872 1.00 0.00 C ATOM 187 CD1 TYR A 14 -1.768 -1.304 -11.617 1.00 0.00 C ATOM 188 CD2 TYR A 14 -2.002 1.034 -11.222 1.00 0.00 C ATOM 189 CE1 TYR A 14 -0.937 -1.035 -12.687 1.00 0.00 C ATOM 190 CE2 TYR A 14 -1.172 1.299 -12.292 1.00 0.00 C ATOM 191 CZ TYR A 14 -0.633 0.267 -13.029 1.00 0.00 C ATOM 192 OH TYR A 14 0.211 0.525 -14.088 1.00 0.00 O ATOM 0 H TYR A 14 -4.028 -0.966 -7.259 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.611 -1.628 -8.758 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.849 -1.424 -9.831 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.871 0.285 -9.445 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.998 -2.328 -11.361 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.418 1.852 -10.652 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -0.522 -1.850 -13.261 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.943 2.322 -12.553 1.00 0.00 H new ATOM 0 HH TYR A 14 0.318 1.494 -14.193 1.00 0.00 H new ATOM 202 N GLN A 15 -2.341 1.408 -7.659 1.00 0.00 N ATOM 203 CA GLN A 15 -1.780 2.742 -7.291 1.00 0.00 C ATOM 204 C GLN A 15 -0.586 2.510 -6.355 1.00 0.00 C ATOM 205 O GLN A 15 0.377 3.238 -6.416 1.00 0.00 O ATOM 206 CB GLN A 15 -2.832 3.597 -6.562 1.00 0.00 C ATOM 207 CG GLN A 15 -3.817 4.249 -7.568 1.00 0.00 C ATOM 208 CD GLN A 15 -3.088 5.376 -8.332 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.785 5.255 -9.503 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.789 6.481 -7.702 1.00 0.00 N ATOM 0 H GLN A 15 -3.337 1.288 -7.472 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.476 3.270 -8.195 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.385 2.976 -5.857 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.335 4.373 -5.980 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.190 3.501 -8.268 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -4.682 4.651 -7.040 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.039 6.592 -6.719 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.305 7.233 -8.193 1.00 0.00 H new ATOM 219 N LEU A 16 -0.694 1.491 -5.537 1.00 0.00 N ATOM 220 CA LEU A 16 0.389 1.134 -4.558 1.00 0.00 C ATOM 221 C LEU A 16 1.431 0.215 -5.240 1.00 0.00 C ATOM 222 O LEU A 16 2.526 0.029 -4.749 1.00 0.00 O ATOM 223 CB LEU A 16 -0.316 0.455 -3.345 1.00 0.00 C ATOM 224 CG LEU A 16 0.576 0.301 -2.078 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.072 1.675 -1.602 1.00 0.00 C ATOM 226 CD2 LEU A 16 -0.311 -0.297 -0.960 1.00 0.00 C ATOM 0 H LEU A 16 -1.506 0.875 -5.504 1.00 0.00 H new ATOM 0 HA LEU A 16 0.941 2.008 -4.212 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.199 1.037 -3.083 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.664 -0.532 -3.650 1.00 0.00 H new ATOM 0 HG LEU A 16 1.434 -0.331 -2.306 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.694 1.550 -0.716 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.657 2.145 -2.393 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.217 2.306 -1.359 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.281 -0.420 -0.053 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.146 0.374 -0.760 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.693 -1.267 -1.278 1.00 0.00 H new ATOM 238 N GLU A 17 1.041 -0.335 -6.362 1.00 0.00 N ATOM 239 CA GLU A 17 1.908 -1.250 -7.184 1.00 0.00 C ATOM 240 C GLU A 17 3.244 -0.532 -7.442 1.00 0.00 C ATOM 241 O GLU A 17 4.323 -1.043 -7.208 1.00 0.00 O ATOM 242 CB GLU A 17 1.193 -1.522 -8.513 1.00 0.00 C ATOM 243 CG GLU A 17 1.542 -2.837 -9.148 1.00 0.00 C ATOM 244 CD GLU A 17 0.980 -2.911 -10.585 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.489 -2.161 -11.405 1.00 0.00 O ATOM 246 OE2 GLU A 17 0.071 -3.703 -10.778 1.00 0.00 O ATOM 0 H GLU A 17 0.116 -0.182 -6.763 1.00 0.00 H new ATOM 0 HA GLU A 17 2.091 -2.194 -6.671 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.116 -1.488 -8.346 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.433 -0.720 -9.211 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.625 -2.962 -9.168 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.138 -3.654 -8.551 1.00 0.00 H new ATOM 253 N ASN A 18 3.066 0.674 -7.919 1.00 0.00 N ATOM 254 CA ASN A 18 4.204 1.580 -8.266 1.00 0.00 C ATOM 255 C ASN A 18 4.945 2.227 -7.064 1.00 0.00 C ATOM 256 O ASN A 18 5.400 3.354 -7.146 1.00 0.00 O ATOM 257 CB ASN A 18 3.623 2.656 -9.194 1.00 0.00 C ATOM 258 CG ASN A 18 2.930 1.997 -10.410 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.560 1.343 -11.218 1.00 0.00 O ATOM 260 ND2 ASN A 18 1.644 2.138 -10.583 1.00 0.00 N ATOM 0 H ASN A 18 2.146 1.081 -8.088 1.00 0.00 H new ATOM 0 HA ASN A 18 4.982 0.979 -8.737 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.907 3.270 -8.647 1.00 0.00 H new ATOM 0 HB3 ASN A 18 4.417 3.320 -9.535 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.187 1.703 -11.384 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.096 2.683 -9.917 1.00 0.00 H new ATOM 267 N TYR A 19 5.038 1.482 -5.986 1.00 0.00 N ATOM 268 CA TYR A 19 5.737 1.966 -4.743 1.00 0.00 C ATOM 269 C TYR A 19 6.935 1.019 -4.452 1.00 0.00 C ATOM 270 O TYR A 19 7.860 1.427 -3.779 1.00 0.00 O ATOM 271 CB TYR A 19 4.675 2.037 -3.555 1.00 0.00 C ATOM 272 CG TYR A 19 3.829 3.330 -3.779 1.00 0.00 C ATOM 273 CD1 TYR A 19 3.072 3.511 -4.927 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.830 4.376 -2.860 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.366 4.678 -5.146 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.123 5.527 -3.094 1.00 0.00 C ATOM 277 CZ TYR A 19 2.383 5.692 -4.235 1.00 0.00 C ATOM 278 OH TYR A 19 1.673 6.854 -4.461 1.00 0.00 O ATOM 0 H TYR A 19 4.652 0.541 -5.911 1.00 0.00 H new ATOM 0 HA TYR A 19 6.144 2.970 -4.864 1.00 0.00 H new ATOM 0 HB2 TYR A 19 4.037 1.153 -3.554 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.178 2.067 -2.589 1.00 0.00 H new ATOM 0 HD1 TYR A 19 3.034 2.723 -5.665 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.398 4.279 -1.947 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.791 4.789 -6.054 1.00 0.00 H new ATOM 0 HE2 TYR A 19 3.150 6.321 -2.363 1.00 0.00 H new ATOM 0 HH TYR A 19 0.882 6.654 -5.004 1.00 0.00 H new ATOM 288 N CYS A 20 6.877 -0.204 -4.950 1.00 0.00 N ATOM 289 CA CYS A 20 7.934 -1.254 -4.788 1.00 0.00 C ATOM 290 C CYS A 20 9.404 -0.826 -4.748 1.00 0.00 C ATOM 291 O CYS A 20 9.789 0.299 -4.994 1.00 0.00 O ATOM 292 CB CYS A 20 7.791 -2.301 -5.941 1.00 0.00 C ATOM 293 SG CYS A 20 6.462 -3.519 -5.825 1.00 0.00 S ATOM 0 H CYS A 20 6.081 -0.529 -5.498 1.00 0.00 H new ATOM 0 HA CYS A 20 7.735 -1.634 -3.786 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.661 -1.753 -6.874 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.734 -2.843 -6.018 1.00 0.00 H new ATOM 365 N GLN B 4 -10.831 0.120 1.981 1.00 0.00 N ATOM 366 CA GLN B 4 -10.572 0.604 3.352 1.00 0.00 C ATOM 367 C GLN B 4 -9.289 1.407 3.328 1.00 0.00 C ATOM 368 O GLN B 4 -8.599 1.439 2.327 1.00 0.00 O ATOM 369 CB GLN B 4 -10.509 -0.652 4.259 1.00 0.00 C ATOM 370 CG GLN B 4 -10.632 -0.303 5.771 1.00 0.00 C ATOM 371 CD GLN B 4 -11.877 0.562 6.058 1.00 0.00 C ATOM 372 OE1 GLN B 4 -12.911 0.442 5.428 1.00 0.00 O ATOM 373 NE2 GLN B 4 -11.814 1.442 7.017 1.00 0.00 N ATOM 0 HA GLN B 4 -11.347 1.264 3.742 1.00 0.00 H new ATOM 0 HB2 GLN B 4 -11.310 -1.337 3.981 1.00 0.00 H new ATOM 0 HB3 GLN B 4 -9.568 -1.175 4.086 1.00 0.00 H new ATOM 0 HG2 GLN B 4 -10.686 -1.223 6.353 1.00 0.00 H new ATOM 0 HG3 GLN B 4 -9.737 0.228 6.096 1.00 0.00 H new ATOM 0 HE21 GLN B 4 -10.953 1.552 7.552 1.00 0.00 H new ATOM 0 HE22 GLN B 4 -12.626 2.021 7.232 1.00 0.00 H new ATOM 382 N HIS B 5 -9.001 2.026 4.437 1.00 0.00 N ATOM 383 CA HIS B 5 -7.761 2.848 4.505 1.00 0.00 C ATOM 384 C HIS B 5 -6.657 2.099 5.247 1.00 0.00 C ATOM 385 O HIS B 5 -6.842 1.030 5.799 1.00 0.00 O ATOM 386 CB HIS B 5 -7.991 4.162 5.267 1.00 0.00 C ATOM 387 CG HIS B 5 -9.331 4.821 5.005 1.00 0.00 C ATOM 388 ND1 HIS B 5 -9.471 5.999 4.496 1.00 0.00 N ATOM 389 CD2 HIS B 5 -10.613 4.376 5.240 1.00 0.00 C ATOM 390 CE1 HIS B 5 -10.731 6.279 4.415 1.00 0.00 C ATOM 391 NE2 HIS B 5 -11.475 5.298 4.864 1.00 0.00 N ATOM 0 H HIS B 5 -9.561 2.000 5.289 1.00 0.00 H new ATOM 0 HA HIS B 5 -7.476 3.054 3.473 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -7.900 3.967 6.336 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -7.199 4.863 5.003 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -8.709 6.611 4.204 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -10.872 3.418 5.667 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -11.122 7.207 4.025 1.00 0.00 H new ATOM 399 N LEU B 6 -5.534 2.751 5.197 1.00 0.00 N ATOM 400 CA LEU B 6 -4.278 2.279 5.827 1.00 0.00 C ATOM 401 C LEU B 6 -3.948 3.325 6.908 1.00 0.00 C ATOM 402 O LEU B 6 -4.810 3.705 7.673 1.00 0.00 O ATOM 403 CB LEU B 6 -3.248 2.146 4.638 1.00 0.00 C ATOM 404 CG LEU B 6 -3.852 1.189 3.518 1.00 0.00 C ATOM 405 CD1 LEU B 6 -3.008 1.152 2.218 1.00 0.00 C ATOM 406 CD2 LEU B 6 -3.936 -0.259 4.041 1.00 0.00 C ATOM 0 H LEU B 6 -5.434 3.645 4.715 1.00 0.00 H new ATOM 0 HA LEU B 6 -4.299 1.313 6.331 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.034 3.128 4.216 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.303 1.744 5.004 1.00 0.00 H new ATOM 0 HG LEU B 6 -4.835 1.598 3.287 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -3.477 0.481 1.499 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -2.949 2.154 1.794 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -2.004 0.795 2.446 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -4.351 -0.903 3.265 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -2.938 -0.608 4.307 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -4.578 -0.291 4.921 1.00 0.00 H new ATOM 418 N CYS B 7 -2.706 3.717 6.887 1.00 0.00 N ATOM 419 CA CYS B 7 -2.006 4.728 7.781 1.00 0.00 C ATOM 420 C CYS B 7 -0.644 4.210 8.185 1.00 0.00 C ATOM 421 O CYS B 7 0.345 4.629 7.627 1.00 0.00 O ATOM 422 CB CYS B 7 -2.781 5.055 9.123 1.00 0.00 C ATOM 423 SG CYS B 7 -3.507 6.711 9.164 1.00 0.00 S ATOM 0 H CYS B 7 -2.059 3.331 6.199 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.950 5.638 7.183 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.572 4.318 9.263 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.094 4.949 9.963 1.00 0.00 H new ATOM 428 N GLY B 8 -0.625 3.324 9.138 1.00 0.00 N ATOM 429 CA GLY B 8 0.657 2.747 9.612 1.00 0.00 C ATOM 430 C GLY B 8 0.438 1.305 10.000 1.00 0.00 C ATOM 431 O GLY B 8 -0.477 1.027 10.751 1.00 0.00 O ATOM 0 H GLY B 8 -1.455 2.971 9.614 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.412 2.815 8.829 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.031 3.313 10.465 1.00 0.00 H new ATOM 435 N SER B 9 1.287 0.465 9.471 1.00 0.00 N ATOM 436 CA SER B 9 1.264 -1.012 9.715 1.00 0.00 C ATOM 437 C SER B 9 0.388 -1.594 8.625 1.00 0.00 C ATOM 438 O SER B 9 0.821 -2.433 7.860 1.00 0.00 O ATOM 439 CB SER B 9 0.665 -1.374 11.119 1.00 0.00 C ATOM 440 OG SER B 9 0.918 -2.765 11.290 1.00 0.00 O ATOM 0 H SER B 9 2.037 0.759 8.845 1.00 0.00 H new ATOM 0 HA SER B 9 2.278 -1.411 9.702 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.135 -0.789 11.910 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.403 -1.161 11.157 1.00 0.00 H new ATOM 0 HG SER B 9 0.567 -3.057 12.157 1.00 0.00 H new ATOM 446 N HIS B 10 -0.824 -1.112 8.587 1.00 0.00 N ATOM 447 CA HIS B 10 -1.793 -1.611 7.552 1.00 0.00 C ATOM 448 C HIS B 10 -1.203 -1.228 6.206 1.00 0.00 C ATOM 449 O HIS B 10 -1.317 -1.969 5.251 1.00 0.00 O ATOM 450 CB HIS B 10 -3.134 -0.949 7.613 1.00 0.00 C ATOM 451 CG HIS B 10 -3.788 -1.012 8.999 1.00 0.00 C ATOM 452 ND1 HIS B 10 -4.711 -0.192 9.374 1.00 0.00 N ATOM 453 CD2 HIS B 10 -3.613 -1.842 10.105 1.00 0.00 C ATOM 454 CE1 HIS B 10 -5.087 -0.463 10.581 1.00 0.00 C ATOM 455 NE2 HIS B 10 -4.432 -1.482 11.080 1.00 0.00 N ATOM 0 H HIS B 10 -1.189 -0.400 9.219 1.00 0.00 H new ATOM 0 HA HIS B 10 -1.936 -2.679 7.715 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.028 0.095 7.318 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -3.796 -1.420 6.886 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -2.911 -2.661 10.158 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.850 0.085 11.114 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -4.530 -1.901 12.005 1.00 0.00 H new ATOM 463 N LEU B 11 -0.607 -0.056 6.205 1.00 0.00 N ATOM 464 CA LEU B 11 0.041 0.477 4.972 1.00 0.00 C ATOM 465 C LEU B 11 1.020 -0.567 4.519 1.00 0.00 C ATOM 466 O LEU B 11 1.047 -0.924 3.371 1.00 0.00 O ATOM 467 CB LEU B 11 0.866 1.732 5.227 1.00 0.00 C ATOM 468 CG LEU B 11 0.187 3.012 4.811 1.00 0.00 C ATOM 469 CD1 LEU B 11 1.219 4.167 4.877 1.00 0.00 C ATOM 470 CD2 LEU B 11 -0.283 2.920 3.346 1.00 0.00 C ATOM 0 H LEU B 11 -0.544 0.557 7.018 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.745 0.714 4.255 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.103 1.788 6.289 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.813 1.646 4.693 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.662 3.183 5.473 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.741 5.100 4.578 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.594 4.262 5.896 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.049 3.953 4.203 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.771 3.852 3.061 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.577 2.748 2.698 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.987 2.095 3.241 1.00 0.00 H new ATOM 482 N VAL B 12 1.769 -0.976 5.503 1.00 0.00 N ATOM 483 CA VAL B 12 2.834 -2.003 5.365 1.00 0.00 C ATOM 484 C VAL B 12 2.222 -3.402 5.154 1.00 0.00 C ATOM 485 O VAL B 12 2.954 -4.324 4.863 1.00 0.00 O ATOM 486 CB VAL B 12 3.737 -1.976 6.656 1.00 0.00 C ATOM 487 CG1 VAL B 12 4.939 -2.938 6.492 1.00 0.00 C ATOM 488 CG2 VAL B 12 4.263 -0.542 6.955 1.00 0.00 C ATOM 0 H VAL B 12 1.677 -0.616 6.453 1.00 0.00 H new ATOM 0 HA VAL B 12 3.444 -1.778 4.490 1.00 0.00 H new ATOM 0 HB VAL B 12 3.119 -2.299 7.494 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.554 -2.909 7.392 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.574 -3.953 6.335 1.00 0.00 H new ATOM 0 HG13 VAL B 12 5.537 -2.631 5.634 1.00 0.00 H new ATOM 0 HG21 VAL B 12 4.882 -0.561 7.852 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.857 -0.189 6.112 1.00 0.00 H new ATOM 0 HG23 VAL B 12 3.419 0.130 7.111 1.00 0.00 H new ATOM 498 N GLU B 13 0.924 -3.562 5.283 1.00 0.00 N ATOM 499 CA GLU B 13 0.314 -4.905 5.082 1.00 0.00 C ATOM 500 C GLU B 13 -0.395 -4.778 3.739 1.00 0.00 C ATOM 501 O GLU B 13 -0.879 -5.761 3.215 1.00 0.00 O ATOM 502 CB GLU B 13 -0.690 -5.236 6.232 1.00 0.00 C ATOM 503 CG GLU B 13 0.008 -6.185 7.262 1.00 0.00 C ATOM 504 CD GLU B 13 1.260 -5.536 7.904 1.00 0.00 C ATOM 505 OE1 GLU B 13 1.080 -4.792 8.857 1.00 0.00 O ATOM 506 OE2 GLU B 13 2.331 -5.828 7.393 1.00 0.00 O ATOM 0 H GLU B 13 0.267 -2.818 5.519 1.00 0.00 H new ATOM 0 HA GLU B 13 1.044 -5.714 5.092 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.014 -4.319 6.725 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -1.583 -5.712 5.827 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -0.702 -6.453 8.045 1.00 0.00 H new ATOM 0 HG3 GLU B 13 0.296 -7.110 6.763 1.00 0.00 H new ATOM 513 N ALA B 14 -0.434 -3.564 3.223 1.00 0.00 N ATOM 514 CA ALA B 14 -1.082 -3.315 1.919 1.00 0.00 C ATOM 515 C ALA B 14 0.057 -3.092 0.913 1.00 0.00 C ATOM 516 O ALA B 14 -0.077 -3.321 -0.274 1.00 0.00 O ATOM 517 CB ALA B 14 -1.979 -2.058 2.021 1.00 0.00 C ATOM 0 H ALA B 14 -0.035 -2.737 3.667 1.00 0.00 H new ATOM 0 HA ALA B 14 -1.715 -4.147 1.609 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.458 -1.873 1.059 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.743 -2.217 2.782 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -1.369 -1.197 2.294 1.00 0.00 H new ATOM 523 N LEU B 15 1.160 -2.656 1.465 1.00 0.00 N ATOM 524 CA LEU B 15 2.392 -2.361 0.696 1.00 0.00 C ATOM 525 C LEU B 15 3.229 -3.620 0.689 1.00 0.00 C ATOM 526 O LEU B 15 3.874 -3.893 -0.296 1.00 0.00 O ATOM 527 CB LEU B 15 3.034 -1.129 1.405 1.00 0.00 C ATOM 528 CG LEU B 15 4.460 -0.725 0.984 1.00 0.00 C ATOM 529 CD1 LEU B 15 4.713 -0.800 -0.535 1.00 0.00 C ATOM 530 CD2 LEU B 15 4.669 0.750 1.402 1.00 0.00 C ATOM 0 H LEU B 15 1.253 -2.487 2.467 1.00 0.00 H new ATOM 0 HA LEU B 15 2.247 -2.099 -0.352 1.00 0.00 H new ATOM 0 HB2 LEU B 15 2.381 -0.271 1.244 1.00 0.00 H new ATOM 0 HB3 LEU B 15 3.044 -1.326 2.477 1.00 0.00 H new ATOM 0 HG LEU B 15 5.143 -1.425 1.466 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.739 -0.500 -0.748 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.554 -1.822 -0.880 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.025 -0.131 -1.052 1.00 0.00 H new ATOM 0 HD21 LEU B 15 5.672 1.070 1.118 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.932 1.378 0.901 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.551 0.842 2.482 1.00 0.00 H new ATOM 542 N TYR B 16 3.206 -4.374 1.751 1.00 0.00 N ATOM 543 CA TYR B 16 4.019 -5.640 1.779 1.00 0.00 C ATOM 544 C TYR B 16 3.348 -6.621 0.815 1.00 0.00 C ATOM 545 O TYR B 16 3.969 -7.339 0.060 1.00 0.00 O ATOM 546 CB TYR B 16 4.026 -6.319 3.174 1.00 0.00 C ATOM 547 CG TYR B 16 4.623 -7.732 2.989 1.00 0.00 C ATOM 548 CD1 TYR B 16 5.992 -7.919 3.002 1.00 0.00 C ATOM 549 CD2 TYR B 16 3.792 -8.823 2.775 1.00 0.00 C ATOM 550 CE1 TYR B 16 6.532 -9.171 2.802 1.00 0.00 C ATOM 551 CE2 TYR B 16 4.336 -10.076 2.576 1.00 0.00 C ATOM 552 CZ TYR B 16 5.708 -10.256 2.587 1.00 0.00 C ATOM 553 OH TYR B 16 6.240 -11.509 2.371 1.00 0.00 O ATOM 0 H TYR B 16 2.669 -4.180 2.596 1.00 0.00 H new ATOM 0 HA TYR B 16 5.046 -5.390 1.515 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.620 -5.740 3.881 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.016 -6.378 3.579 1.00 0.00 H new ATOM 0 HD1 TYR B 16 6.645 -7.076 3.171 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.720 -8.692 2.764 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.604 -9.303 2.814 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.686 -10.922 2.410 1.00 0.00 H new ATOM 0 HH TYR B 16 6.111 -11.762 1.433 1.00 0.00 H new ATOM 563 N LEU B 17 2.053 -6.597 0.896 1.00 0.00 N ATOM 564 CA LEU B 17 1.194 -7.474 0.067 1.00 0.00 C ATOM 565 C LEU B 17 1.382 -7.240 -1.426 1.00 0.00 C ATOM 566 O LEU B 17 1.086 -8.109 -2.223 1.00 0.00 O ATOM 567 CB LEU B 17 -0.217 -7.190 0.493 1.00 0.00 C ATOM 568 CG LEU B 17 -1.202 -8.307 0.096 1.00 0.00 C ATOM 569 CD1 LEU B 17 -0.801 -9.666 0.723 1.00 0.00 C ATOM 570 CD2 LEU B 17 -2.538 -7.922 0.708 1.00 0.00 C ATOM 0 H LEU B 17 1.537 -5.983 1.526 1.00 0.00 H new ATOM 0 HA LEU B 17 1.459 -8.520 0.220 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.244 -7.056 1.574 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.543 -6.250 0.047 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.221 -8.410 -0.989 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.517 -10.431 0.422 1.00 0.00 H new ATOM 0 HD12 LEU B 17 0.195 -9.946 0.379 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.798 -9.579 1.809 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -3.283 -8.679 0.461 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -2.436 -7.853 1.791 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.855 -6.958 0.312 1.00 0.00 H new ATOM 582 N VAL B 18 1.866 -6.066 -1.734 1.00 0.00 N ATOM 583 CA VAL B 18 2.102 -5.677 -3.153 1.00 0.00 C ATOM 584 C VAL B 18 3.602 -5.635 -3.519 1.00 0.00 C ATOM 585 O VAL B 18 3.986 -5.896 -4.643 1.00 0.00 O ATOM 586 CB VAL B 18 1.402 -4.294 -3.338 1.00 0.00 C ATOM 587 CG1 VAL B 18 2.346 -3.083 -3.276 1.00 0.00 C ATOM 588 CG2 VAL B 18 0.622 -4.277 -4.673 1.00 0.00 C ATOM 0 H VAL B 18 2.111 -5.350 -1.050 1.00 0.00 H new ATOM 0 HA VAL B 18 1.687 -6.420 -3.833 1.00 0.00 H new ATOM 0 HB VAL B 18 0.728 -4.189 -2.488 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.772 -2.167 -3.414 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.842 -3.057 -2.306 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.095 -3.165 -4.064 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.135 -3.310 -4.798 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.312 -4.445 -5.500 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -0.132 -5.064 -4.664 1.00 0.00 H new ATOM 598 N CYS B 19 4.389 -5.294 -2.533 1.00 0.00 N ATOM 599 CA CYS B 19 5.876 -5.181 -2.652 1.00 0.00 C ATOM 600 C CYS B 19 6.531 -5.816 -1.439 1.00 0.00 C ATOM 601 O CYS B 19 7.292 -5.226 -0.707 1.00 0.00 O ATOM 602 CB CYS B 19 6.195 -3.688 -2.810 1.00 0.00 C ATOM 603 SG CYS B 19 5.415 -2.875 -4.224 1.00 0.00 S ATOM 0 H CYS B 19 4.041 -5.077 -1.599 1.00 0.00 H new ATOM 0 HA CYS B 19 6.271 -5.715 -3.516 1.00 0.00 H new ATOM 0 HB2 CYS B 19 5.890 -3.170 -1.901 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.275 -3.572 -2.896 1.00 0.00 H new ATOM 608 N GLY B 20 6.194 -7.062 -1.280 1.00 0.00 N ATOM 609 CA GLY B 20 6.726 -7.866 -0.141 1.00 0.00 C ATOM 610 C GLY B 20 7.702 -8.876 -0.710 1.00 0.00 C ATOM 611 O GLY B 20 8.815 -9.054 -0.256 1.00 0.00 O ATOM 0 H GLY B 20 5.562 -7.569 -1.900 1.00 0.00 H new ATOM 0 HA2 GLY B 20 7.222 -7.221 0.584 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.915 -8.371 0.383 1.00 0.00 H new ATOM 615 N GLU B 21 7.193 -9.504 -1.728 1.00 0.00 N ATOM 616 CA GLU B 21 7.946 -10.543 -2.473 1.00 0.00 C ATOM 617 C GLU B 21 8.467 -9.832 -3.752 1.00 0.00 C ATOM 618 O GLU B 21 9.099 -10.438 -4.597 1.00 0.00 O ATOM 619 CB GLU B 21 6.989 -11.718 -2.840 1.00 0.00 C ATOM 620 CG GLU B 21 6.336 -12.443 -1.613 1.00 0.00 C ATOM 621 CD GLU B 21 5.087 -11.689 -1.089 1.00 0.00 C ATOM 622 OE1 GLU B 21 5.257 -10.713 -0.378 1.00 0.00 O ATOM 623 OE2 GLU B 21 4.007 -12.138 -1.439 1.00 0.00 O ATOM 0 H GLU B 21 6.253 -9.333 -2.086 1.00 0.00 H new ATOM 0 HA GLU B 21 8.766 -10.965 -1.892 1.00 0.00 H new ATOM 0 HB2 GLU B 21 6.196 -11.335 -3.482 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.545 -12.452 -3.424 1.00 0.00 H new ATOM 0 HG2 GLU B 21 6.054 -13.456 -1.899 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.069 -12.530 -0.811 1.00 0.00 H new ATOM 630 N ARG B 22 8.160 -8.555 -3.844 1.00 0.00 N ATOM 631 CA ARG B 22 8.565 -7.686 -4.991 1.00 0.00 C ATOM 632 C ARG B 22 9.202 -6.404 -4.415 1.00 0.00 C ATOM 633 O ARG B 22 9.031 -5.312 -4.930 1.00 0.00 O ATOM 634 CB ARG B 22 7.331 -7.286 -5.826 1.00 0.00 C ATOM 635 CG ARG B 22 6.427 -8.494 -6.187 1.00 0.00 C ATOM 636 CD ARG B 22 5.527 -8.862 -4.981 1.00 0.00 C ATOM 637 NE ARG B 22 4.535 -9.872 -5.424 1.00 0.00 N ATOM 638 CZ ARG B 22 3.262 -9.586 -5.335 1.00 0.00 C ATOM 639 NH1 ARG B 22 2.769 -9.276 -4.169 1.00 0.00 N ATOM 640 NH2 ARG B 22 2.525 -9.617 -6.413 1.00 0.00 N ATOM 0 H ARG B 22 7.619 -8.063 -3.133 1.00 0.00 H new ATOM 0 HA ARG B 22 9.265 -8.227 -5.628 1.00 0.00 H new ATOM 0 HB2 ARG B 22 6.745 -6.554 -5.271 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.662 -6.800 -6.744 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.809 -8.251 -7.051 1.00 0.00 H new ATOM 0 HG3 ARG B 22 7.043 -9.349 -6.466 1.00 0.00 H new ATOM 0 HD2 ARG B 22 6.131 -9.257 -4.164 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.020 -7.974 -4.602 1.00 0.00 H new ATOM 0 HE ARG B 22 4.840 -10.773 -5.791 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.374 -9.260 -3.348 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.779 -9.050 -4.078 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.944 -9.862 -7.310 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.531 -9.396 -6.358 1.00 0.00 H new