USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 12 SER OG : rot 180:sc= 0.0124 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.366 K(o=-0.35,f=-4.4!) USER MOD Single : A 5 GLN : amide:sc= -0.473 K(o=-0.47,f=-3.2!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 81:sc= 0.892 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.107 K(o=-0.11,f=-0.66) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.402 K(o=-0.4,f=-2.3!) USER MOD Single : B 5 HIS : no HE2:sc= -1 X(o=-1,f=-1.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0786 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.463 6.189 -0.815 1.00 0.00 N ATOM 11 CA ILE A 2 -2.009 5.881 -0.849 1.00 0.00 C ATOM 12 C ILE A 2 -1.468 6.286 -2.216 1.00 0.00 C ATOM 13 O ILE A 2 -0.385 6.820 -2.345 1.00 0.00 O ATOM 14 CB ILE A 2 -1.798 4.377 -0.615 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.362 4.128 -0.141 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.048 3.605 -1.913 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.084 2.624 -0.120 1.00 0.00 C ATOM 0 HA ILE A 2 -1.483 6.429 -0.068 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.499 4.033 0.146 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.343 4.629 -0.804 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.218 4.549 0.854 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.896 2.540 -1.738 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.072 3.776 -2.246 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.354 3.949 -2.680 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.937 2.447 0.217 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.781 2.135 0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.210 2.217 -1.123 1.00 0.00 H new ATOM 29 N VAL A 3 -2.235 6.040 -3.237 1.00 0.00 N ATOM 30 CA VAL A 3 -1.803 6.407 -4.609 1.00 0.00 C ATOM 31 C VAL A 3 -1.236 7.828 -4.603 1.00 0.00 C ATOM 32 O VAL A 3 -0.313 8.141 -5.327 1.00 0.00 O ATOM 33 CB VAL A 3 -3.013 6.350 -5.542 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.534 6.331 -6.991 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.825 5.082 -5.255 1.00 0.00 C ATOM 0 H VAL A 3 -3.151 5.596 -3.178 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.036 5.713 -4.952 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.641 7.225 -5.376 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.395 6.290 -7.658 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.958 7.234 -7.196 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.906 5.455 -7.155 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.687 5.043 -5.921 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.200 4.204 -5.420 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.167 5.095 -4.220 1.00 0.00 H new ATOM 45 N GLU A 4 -1.788 8.693 -3.794 1.00 0.00 N ATOM 46 CA GLU A 4 -1.288 10.094 -3.750 1.00 0.00 C ATOM 47 C GLU A 4 -0.267 10.248 -2.621 1.00 0.00 C ATOM 48 O GLU A 4 0.766 10.865 -2.790 1.00 0.00 O ATOM 49 CB GLU A 4 -2.465 11.040 -3.505 1.00 0.00 C ATOM 50 CG GLU A 4 -1.937 12.460 -3.313 1.00 0.00 C ATOM 51 CD GLU A 4 -2.548 13.069 -2.050 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.005 12.840 -0.982 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.549 13.756 -2.173 1.00 0.00 O ATOM 0 H GLU A 4 -2.563 8.488 -3.163 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.810 10.337 -4.699 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.155 11.007 -4.348 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.023 10.725 -2.623 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.850 12.447 -3.233 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -2.185 13.071 -4.180 1.00 0.00 H new ATOM 60 N GLN A 5 -0.546 9.703 -1.469 1.00 0.00 N ATOM 61 CA GLN A 5 0.413 9.832 -0.334 1.00 0.00 C ATOM 62 C GLN A 5 1.692 9.046 -0.642 1.00 0.00 C ATOM 63 O GLN A 5 2.779 9.455 -0.289 1.00 0.00 O ATOM 64 CB GLN A 5 -0.225 9.284 0.944 1.00 0.00 C ATOM 65 CG GLN A 5 -0.073 10.310 2.070 1.00 0.00 C ATOM 66 CD GLN A 5 0.848 9.748 3.155 1.00 0.00 C ATOM 67 OE1 GLN A 5 1.465 8.717 2.970 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.969 10.385 4.287 1.00 0.00 N ATOM 0 H GLN A 5 -1.394 9.175 -1.264 1.00 0.00 H new ATOM 0 HA GLN A 5 0.661 10.884 -0.195 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.280 9.069 0.773 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.250 8.345 1.227 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.338 11.240 1.676 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -1.049 10.547 2.494 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.452 11.250 4.443 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.581 10.018 5.016 1.00 0.00 H new ATOM 77 N CYS A 6 1.571 7.919 -1.289 1.00 0.00 N ATOM 78 CA CYS A 6 2.785 7.113 -1.607 1.00 0.00 C ATOM 79 C CYS A 6 3.541 7.758 -2.769 1.00 0.00 C ATOM 80 O CYS A 6 4.754 7.710 -2.834 1.00 0.00 O ATOM 81 CB CYS A 6 2.374 5.691 -1.993 1.00 0.00 C ATOM 82 SG CYS A 6 3.014 4.526 -0.765 1.00 0.00 S ATOM 0 H CYS A 6 0.688 7.522 -1.610 1.00 0.00 H new ATOM 0 HA CYS A 6 3.431 7.077 -0.730 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.288 5.617 -2.049 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.762 5.444 -2.981 1.00 0.00 H new ATOM 87 N CYS A 7 2.839 8.362 -3.689 1.00 0.00 N ATOM 88 CA CYS A 7 3.530 9.009 -4.839 1.00 0.00 C ATOM 89 C CYS A 7 4.097 10.354 -4.389 1.00 0.00 C ATOM 90 O CYS A 7 5.171 10.754 -4.791 1.00 0.00 O ATOM 91 CB CYS A 7 2.533 9.230 -5.980 1.00 0.00 C ATOM 92 SG CYS A 7 3.436 9.535 -7.518 1.00 0.00 S ATOM 0 H CYS A 7 1.822 8.435 -3.694 1.00 0.00 H new ATOM 0 HA CYS A 7 4.339 8.367 -5.189 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.890 8.357 -6.090 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.885 10.076 -5.752 1.00 0.00 H new ATOM 97 N THR A 8 3.382 11.049 -3.549 1.00 0.00 N ATOM 98 CA THR A 8 3.874 12.365 -3.059 1.00 0.00 C ATOM 99 C THR A 8 4.778 12.139 -1.843 1.00 0.00 C ATOM 100 O THR A 8 5.459 13.036 -1.386 1.00 0.00 O ATOM 101 CB THR A 8 2.673 13.233 -2.666 1.00 0.00 C ATOM 102 OG1 THR A 8 2.066 13.750 -3.842 1.00 0.00 O ATOM 103 CG2 THR A 8 3.132 14.392 -1.779 1.00 0.00 C ATOM 0 H THR A 8 2.476 10.761 -3.180 1.00 0.00 H new ATOM 0 HA THR A 8 4.442 12.870 -3.840 1.00 0.00 H new ATOM 0 HB THR A 8 1.955 12.626 -2.114 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.296 14.304 -3.596 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.272 15.003 -1.505 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.599 13.997 -0.877 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.853 15.003 -2.323 1.00 0.00 H new ATOM 111 N SER A 9 4.791 10.943 -1.319 1.00 0.00 N ATOM 112 CA SER A 9 5.649 10.651 -0.138 1.00 0.00 C ATOM 113 C SER A 9 6.235 9.246 -0.274 1.00 0.00 C ATOM 114 O SER A 9 5.516 8.273 -0.392 1.00 0.00 O ATOM 115 CB SER A 9 4.804 10.731 1.134 1.00 0.00 C ATOM 116 OG SER A 9 3.719 11.624 0.921 1.00 0.00 O ATOM 0 H SER A 9 4.242 10.154 -1.660 1.00 0.00 H new ATOM 0 HA SER A 9 6.458 11.379 -0.083 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.430 9.742 1.399 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.414 11.075 1.969 1.00 0.00 H new ATOM 0 HG SER A 9 3.006 11.162 0.433 1.00 0.00 H new ATOM 122 N ILE A 10 7.535 9.126 -0.260 1.00 0.00 N ATOM 123 CA ILE A 10 8.156 7.778 -0.389 1.00 0.00 C ATOM 124 C ILE A 10 7.571 6.852 0.677 1.00 0.00 C ATOM 125 O ILE A 10 7.200 7.283 1.750 1.00 0.00 O ATOM 126 CB ILE A 10 9.670 7.894 -0.205 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.242 8.766 -1.343 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.285 6.490 -0.231 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.581 8.212 -1.850 1.00 0.00 C ATOM 0 H ILE A 10 8.192 9.901 -0.165 1.00 0.00 H new ATOM 0 HA ILE A 10 7.948 7.368 -1.377 1.00 0.00 H new ATOM 0 HB ILE A 10 9.908 8.360 0.751 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.528 8.808 -2.166 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.379 9.787 -0.988 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.365 6.563 -0.100 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.862 5.892 0.576 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.067 6.015 -1.187 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.958 8.848 -2.651 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.301 8.194 -1.032 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.436 7.200 -2.228 1.00 0.00 H new ATOM 141 N CYS A 11 7.474 5.582 0.389 1.00 0.00 N ATOM 142 CA CYS A 11 6.897 4.637 1.392 1.00 0.00 C ATOM 143 C CYS A 11 7.769 3.383 1.478 1.00 0.00 C ATOM 144 O CYS A 11 8.346 2.945 0.502 1.00 0.00 O ATOM 145 CB CYS A 11 5.466 4.228 0.995 1.00 0.00 C ATOM 146 SG CYS A 11 4.936 5.091 -0.510 1.00 0.00 S ATOM 0 H CYS A 11 7.767 5.159 -0.491 1.00 0.00 H new ATOM 0 HA CYS A 11 6.867 5.139 2.359 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.423 3.151 0.835 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.779 4.456 1.810 1.00 0.00 H new ATOM 151 N SER A 12 7.867 2.800 2.643 1.00 0.00 N ATOM 152 CA SER A 12 8.699 1.573 2.799 1.00 0.00 C ATOM 153 C SER A 12 7.797 0.335 2.805 1.00 0.00 C ATOM 154 O SER A 12 6.639 0.401 3.169 1.00 0.00 O ATOM 155 CB SER A 12 9.471 1.647 4.117 1.00 0.00 C ATOM 156 OG SER A 12 8.605 2.114 5.142 1.00 0.00 O ATOM 0 H SER A 12 7.406 3.122 3.494 1.00 0.00 H new ATOM 0 HA SER A 12 9.400 1.504 1.968 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.865 0.664 4.377 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.326 2.316 4.014 1.00 0.00 H new ATOM 0 HG SER A 12 9.096 2.161 5.989 1.00 0.00 H new ATOM 162 N LEU A 13 8.326 -0.790 2.391 1.00 0.00 N ATOM 163 CA LEU A 13 7.524 -2.045 2.354 1.00 0.00 C ATOM 164 C LEU A 13 6.535 -2.095 3.517 1.00 0.00 C ATOM 165 O LEU A 13 5.389 -2.461 3.349 1.00 0.00 O ATOM 166 CB LEU A 13 8.453 -3.257 2.432 1.00 0.00 C ATOM 167 CG LEU A 13 7.623 -4.525 2.634 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.510 -4.581 1.586 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.526 -5.750 2.484 1.00 0.00 C ATOM 0 H LEU A 13 9.290 -0.890 2.074 1.00 0.00 H new ATOM 0 HA LEU A 13 6.967 -2.064 1.418 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.041 -3.337 1.518 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.157 -3.136 3.255 1.00 0.00 H new ATOM 0 HG LEU A 13 7.181 -4.516 3.630 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.919 -5.485 1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.867 -3.707 1.691 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.950 -4.591 0.589 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.937 -6.656 2.628 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.966 -5.758 1.487 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.319 -5.711 3.231 1.00 0.00 H new ATOM 181 N TYR A 14 6.965 -1.735 4.690 1.00 0.00 N ATOM 182 CA TYR A 14 6.041 -1.768 5.855 1.00 0.00 C ATOM 183 C TYR A 14 4.693 -1.174 5.444 1.00 0.00 C ATOM 184 O TYR A 14 3.666 -1.819 5.539 1.00 0.00 O ATOM 185 CB TYR A 14 6.636 -0.954 7.006 1.00 0.00 C ATOM 186 CG TYR A 14 6.723 -1.821 8.239 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.636 -2.883 8.284 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.890 -1.567 9.335 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.715 -3.691 9.426 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.969 -2.376 10.478 1.00 0.00 C ATOM 191 CZ TYR A 14 6.881 -3.438 10.522 1.00 0.00 C ATOM 192 OH TYR A 14 6.959 -4.236 11.646 1.00 0.00 O ATOM 0 H TYR A 14 7.914 -1.420 4.894 1.00 0.00 H new ATOM 0 HA TYR A 14 5.900 -2.798 6.183 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.626 -0.589 6.734 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.017 -0.079 7.206 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.279 -3.079 7.438 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.187 -0.748 9.300 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.419 -4.509 9.461 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.327 -2.180 11.324 1.00 0.00 H new ATOM 0 HH TYR A 14 6.313 -3.924 12.314 1.00 0.00 H new ATOM 202 N GLN A 15 4.690 0.041 4.971 1.00 0.00 N ATOM 203 CA GLN A 15 3.411 0.670 4.540 1.00 0.00 C ATOM 204 C GLN A 15 2.759 -0.215 3.482 1.00 0.00 C ATOM 205 O GLN A 15 1.577 -0.497 3.532 1.00 0.00 O ATOM 206 CB GLN A 15 3.699 2.051 3.948 1.00 0.00 C ATOM 207 CG GLN A 15 3.383 3.130 4.986 1.00 0.00 C ATOM 208 CD GLN A 15 4.633 3.973 5.242 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.718 3.615 4.827 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.528 5.087 5.916 1.00 0.00 N ATOM 0 H GLN A 15 5.519 0.626 4.864 1.00 0.00 H new ATOM 0 HA GLN A 15 2.742 0.778 5.394 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.744 2.118 3.646 1.00 0.00 H new ATOM 0 HB3 GLN A 15 3.098 2.207 3.052 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.570 3.764 4.631 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.046 2.669 5.914 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.618 5.388 6.265 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.356 5.656 6.094 1.00 0.00 H new ATOM 219 N LEU A 16 3.524 -0.658 2.525 1.00 0.00 N ATOM 220 CA LEU A 16 2.956 -1.533 1.461 1.00 0.00 C ATOM 221 C LEU A 16 2.242 -2.719 2.103 1.00 0.00 C ATOM 222 O LEU A 16 1.106 -3.019 1.794 1.00 0.00 O ATOM 223 CB LEU A 16 4.085 -2.044 0.582 1.00 0.00 C ATOM 224 CG LEU A 16 4.570 -0.905 -0.308 1.00 0.00 C ATOM 225 CD1 LEU A 16 6.001 -0.539 0.054 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.520 -1.348 -1.762 1.00 0.00 C ATOM 0 H LEU A 16 4.519 -0.452 2.433 1.00 0.00 H new ATOM 0 HA LEU A 16 2.247 -0.964 0.860 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.904 -2.416 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.740 -2.879 -0.028 1.00 0.00 H new ATOM 0 HG LEU A 16 3.928 -0.037 -0.162 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.341 0.275 -0.586 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.043 -0.223 1.096 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.646 -1.406 -0.089 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.866 -0.536 -2.402 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.163 -2.218 -1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.495 -1.608 -2.028 1.00 0.00 H new ATOM 238 N GLU A 17 2.906 -3.397 2.999 1.00 0.00 N ATOM 239 CA GLU A 17 2.278 -4.571 3.669 1.00 0.00 C ATOM 240 C GLU A 17 0.974 -4.151 4.355 1.00 0.00 C ATOM 241 O GLU A 17 0.176 -4.978 4.748 1.00 0.00 O ATOM 242 CB GLU A 17 3.244 -5.131 4.715 1.00 0.00 C ATOM 243 CG GLU A 17 3.371 -6.646 4.538 1.00 0.00 C ATOM 244 CD GLU A 17 4.475 -7.177 5.455 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.189 -6.366 6.021 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.588 -8.386 5.574 1.00 0.00 O ATOM 0 H GLU A 17 3.859 -3.188 3.297 1.00 0.00 H new ATOM 0 HA GLU A 17 2.057 -5.333 2.922 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.221 -4.659 4.611 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.884 -4.901 5.718 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.424 -7.131 4.774 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.601 -6.883 3.499 1.00 0.00 H new ATOM 253 N ASN A 18 0.752 -2.873 4.511 1.00 0.00 N ATOM 254 CA ASN A 18 -0.498 -2.412 5.181 1.00 0.00 C ATOM 255 C ASN A 18 -1.617 -2.246 4.148 1.00 0.00 C ATOM 256 O ASN A 18 -2.711 -1.829 4.471 1.00 0.00 O ATOM 257 CB ASN A 18 -0.237 -1.071 5.870 1.00 0.00 C ATOM 258 CG ASN A 18 -0.430 -1.227 7.380 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.079 -2.242 7.947 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.976 -0.255 8.059 1.00 0.00 N ATOM 0 H ASN A 18 1.380 -2.130 4.204 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.803 -3.153 5.920 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.776 -0.731 5.655 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.917 -0.312 5.482 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.108 -0.348 9.066 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.271 0.597 7.582 1.00 0.00 H new ATOM 267 N TYR A 19 -1.358 -2.571 2.909 1.00 0.00 N ATOM 268 CA TYR A 19 -2.417 -2.429 1.868 1.00 0.00 C ATOM 269 C TYR A 19 -2.541 -3.736 1.081 1.00 0.00 C ATOM 270 O TYR A 19 -2.666 -3.734 -0.128 1.00 0.00 O ATOM 271 CB TYR A 19 -2.049 -1.292 0.914 1.00 0.00 C ATOM 272 CG TYR A 19 -1.856 -0.020 1.702 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.960 0.782 2.020 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.573 0.357 2.121 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.781 1.960 2.757 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.394 1.535 2.857 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.498 2.336 3.176 1.00 0.00 C ATOM 278 OH TYR A 19 -1.322 3.495 3.904 1.00 0.00 O ATOM 0 H TYR A 19 -0.463 -2.927 2.574 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.369 -2.204 2.350 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.136 -1.539 0.371 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.835 -1.157 0.171 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.949 0.492 1.697 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.278 -0.261 1.876 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.632 2.578 3.002 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.595 1.826 3.179 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.372 3.607 4.115 1.00 0.00 H new ATOM 288 N CYS A 20 -2.507 -4.850 1.756 1.00 0.00 N ATOM 289 CA CYS A 20 -2.623 -6.153 1.046 1.00 0.00 C ATOM 290 C CYS A 20 -3.095 -7.229 2.028 1.00 0.00 C ATOM 291 O CYS A 20 -2.984 -7.080 3.229 1.00 0.00 O ATOM 292 CB CYS A 20 -1.256 -6.537 0.473 1.00 0.00 C ATOM 293 SG CYS A 20 -1.292 -8.257 -0.093 1.00 0.00 S ATOM 0 H CYS A 20 -2.404 -4.915 2.769 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.346 -6.068 0.234 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.000 -5.877 -0.356 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.484 -6.410 1.232 1.00 0.00 H new ATOM 298 N ASN A 21 -3.625 -8.311 1.527 1.00 0.00 N ATOM 299 CA ASN A 21 -4.108 -9.393 2.431 1.00 0.00 C ATOM 300 C ASN A 21 -2.912 -10.067 3.106 1.00 0.00 C ATOM 301 O ASN A 21 -2.265 -10.871 2.455 1.00 0.00 O ATOM 302 CB ASN A 21 -4.884 -10.429 1.617 1.00 0.00 C ATOM 303 CG ASN A 21 -6.349 -10.429 2.055 1.00 0.00 C ATOM 304 OD1 ASN A 21 -6.818 -9.475 2.644 1.00 0.00 O ATOM 305 ND2 ASN A 21 -7.096 -11.466 1.795 1.00 0.00 N ATOM 306 OXT ASN A 21 -2.664 -9.769 4.263 1.00 0.00 O ATOM 0 H ASN A 21 -3.744 -8.493 0.530 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.761 -8.965 3.192 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.811 -10.200 0.554 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.451 -11.419 1.760 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.074 -11.476 2.086 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.703 -12.267 1.301 1.00 0.00 H new ATOM 383 N HIS B 5 9.825 5.701 -4.370 1.00 0.00 N ATOM 384 CA HIS B 5 8.528 6.392 -4.628 1.00 0.00 C ATOM 385 C HIS B 5 7.494 5.393 -5.150 1.00 0.00 C ATOM 386 O HIS B 5 7.732 4.676 -6.102 1.00 0.00 O ATOM 387 CB HIS B 5 8.737 7.490 -5.674 1.00 0.00 C ATOM 388 CG HIS B 5 9.012 8.795 -4.979 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.985 9.617 -4.563 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.188 9.400 -4.631 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.557 10.681 -3.983 1.00 0.00 C ATOM 392 NE2 HIS B 5 9.903 10.592 -4.000 1.00 0.00 N ATOM 0 HA HIS B 5 8.167 6.828 -3.697 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.570 7.231 -6.328 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.852 7.580 -6.305 1.00 0.00 H new ATOM 0 HD1 HIS B 5 6.985 9.448 -4.675 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.177 9.009 -4.819 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.009 11.507 -3.555 1.00 0.00 H new ATOM 400 N LEU B 6 6.342 5.351 -4.538 1.00 0.00 N ATOM 401 CA LEU B 6 5.279 4.414 -4.997 1.00 0.00 C ATOM 402 C LEU B 6 4.257 5.197 -5.823 1.00 0.00 C ATOM 403 O LEU B 6 3.507 5.994 -5.293 1.00 0.00 O ATOM 404 CB LEU B 6 4.594 3.798 -3.775 1.00 0.00 C ATOM 405 CG LEU B 6 5.095 2.366 -3.571 1.00 0.00 C ATOM 406 CD1 LEU B 6 6.489 2.398 -2.944 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.140 1.615 -2.641 1.00 0.00 C ATOM 0 H LEU B 6 6.091 5.929 -3.736 1.00 0.00 H new ATOM 0 HA LEU B 6 5.711 3.620 -5.606 1.00 0.00 H new ATOM 0 HB2 LEU B 6 4.803 4.397 -2.888 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.513 3.799 -3.913 1.00 0.00 H new ATOM 0 HG LEU B 6 5.138 1.859 -4.535 1.00 0.00 H new ATOM 0 HD11 LEU B 6 6.846 1.378 -2.799 1.00 0.00 H new ATOM 0 HD12 LEU B 6 7.173 2.931 -3.604 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.443 2.907 -1.981 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.499 0.596 -2.497 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.095 2.123 -1.678 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.145 1.590 -3.085 1.00 0.00 H new ATOM 419 N CYS B 7 4.223 5.000 -7.114 1.00 0.00 N ATOM 420 CA CYS B 7 3.248 5.766 -7.944 1.00 0.00 C ATOM 421 C CYS B 7 2.499 4.837 -8.910 1.00 0.00 C ATOM 422 O CYS B 7 3.098 4.163 -9.724 1.00 0.00 O ATOM 423 CB CYS B 7 3.998 6.830 -8.750 1.00 0.00 C ATOM 424 SG CYS B 7 4.765 8.017 -7.621 1.00 0.00 S ATOM 0 H CYS B 7 4.820 4.350 -7.625 1.00 0.00 H new ATOM 0 HA CYS B 7 2.522 6.235 -7.280 1.00 0.00 H new ATOM 0 HB2 CYS B 7 4.760 6.360 -9.372 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.310 7.344 -9.422 1.00 0.00 H new ATOM 429 N GLY B 8 1.187 4.832 -8.829 1.00 0.00 N ATOM 430 CA GLY B 8 0.340 3.987 -9.735 1.00 0.00 C ATOM 431 C GLY B 8 1.095 2.745 -10.215 1.00 0.00 C ATOM 432 O GLY B 8 1.377 1.845 -9.449 1.00 0.00 O ATOM 0 H GLY B 8 0.657 5.390 -8.159 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.565 3.683 -9.209 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.025 4.578 -10.595 1.00 0.00 H new ATOM 436 N SER B 9 1.408 2.690 -11.486 1.00 0.00 N ATOM 437 CA SER B 9 2.133 1.510 -12.048 1.00 0.00 C ATOM 438 C SER B 9 3.137 0.977 -11.026 1.00 0.00 C ATOM 439 O SER B 9 2.982 -0.106 -10.497 1.00 0.00 O ATOM 440 CB SER B 9 2.873 1.929 -13.318 1.00 0.00 C ATOM 441 OG SER B 9 3.592 3.129 -13.067 1.00 0.00 O ATOM 0 H SER B 9 1.190 3.420 -12.164 1.00 0.00 H new ATOM 0 HA SER B 9 1.413 0.726 -12.282 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.557 1.140 -13.631 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.165 2.079 -14.133 1.00 0.00 H new ATOM 0 HG SER B 9 4.069 3.400 -13.879 1.00 0.00 H new ATOM 447 N ASP B 10 4.160 1.729 -10.732 1.00 0.00 N ATOM 448 CA ASP B 10 5.155 1.259 -9.736 1.00 0.00 C ATOM 449 C ASP B 10 4.407 0.749 -8.514 1.00 0.00 C ATOM 450 O ASP B 10 4.717 -0.287 -7.960 1.00 0.00 O ATOM 451 CB ASP B 10 6.040 2.431 -9.315 1.00 0.00 C ATOM 452 CG ASP B 10 6.758 2.997 -10.542 1.00 0.00 C ATOM 453 OD1 ASP B 10 7.760 2.422 -10.935 1.00 0.00 O ATOM 454 OD2 ASP B 10 6.294 3.996 -11.067 1.00 0.00 O ATOM 0 H ASP B 10 4.348 2.646 -11.138 1.00 0.00 H new ATOM 0 HA ASP B 10 5.770 0.469 -10.167 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.435 3.206 -8.845 1.00 0.00 H new ATOM 0 HB3 ASP B 10 6.769 2.102 -8.574 1.00 0.00 H new ATOM 459 N LEU B 11 3.419 1.479 -8.095 1.00 0.00 N ATOM 460 CA LEU B 11 2.630 1.060 -6.911 1.00 0.00 C ATOM 461 C LEU B 11 2.274 -0.414 -7.055 1.00 0.00 C ATOM 462 O LEU B 11 2.601 -1.227 -6.214 1.00 0.00 O ATOM 463 CB LEU B 11 1.355 1.906 -6.854 1.00 0.00 C ATOM 464 CG LEU B 11 0.736 1.931 -5.446 1.00 0.00 C ATOM 465 CD1 LEU B 11 1.811 1.893 -4.360 1.00 0.00 C ATOM 466 CD2 LEU B 11 -0.066 3.220 -5.297 1.00 0.00 C ATOM 0 H LEU B 11 3.121 2.355 -8.525 1.00 0.00 H new ATOM 0 HA LEU B 11 3.203 1.202 -5.994 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.583 2.925 -7.167 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.627 1.511 -7.562 1.00 0.00 H new ATOM 0 HG LEU B 11 0.102 1.052 -5.329 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.337 1.912 -3.378 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.399 0.981 -4.462 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.464 2.759 -4.464 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.514 3.257 -4.304 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.595 4.077 -5.430 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.853 3.248 -6.051 1.00 0.00 H new ATOM 478 N ALA B 12 1.616 -0.770 -8.122 1.00 0.00 N ATOM 479 CA ALA B 12 1.259 -2.196 -8.318 1.00 0.00 C ATOM 480 C ALA B 12 2.544 -3.007 -8.439 1.00 0.00 C ATOM 481 O ALA B 12 2.765 -3.932 -7.696 1.00 0.00 O ATOM 482 CB ALA B 12 0.436 -2.357 -9.595 1.00 0.00 C ATOM 0 H ALA B 12 1.313 -0.137 -8.862 1.00 0.00 H new ATOM 0 HA ALA B 12 0.669 -2.547 -7.471 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.178 -3.407 -9.732 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -0.477 -1.766 -9.517 1.00 0.00 H new ATOM 0 HB3 ALA B 12 1.019 -2.013 -10.449 1.00 0.00 H new ATOM 488 N GLU B 13 3.400 -2.659 -9.364 1.00 0.00 N ATOM 489 CA GLU B 13 4.671 -3.419 -9.514 1.00 0.00 C ATOM 490 C GLU B 13 5.321 -3.574 -8.141 1.00 0.00 C ATOM 491 O GLU B 13 5.867 -4.611 -7.817 1.00 0.00 O ATOM 492 CB GLU B 13 5.615 -2.661 -10.449 1.00 0.00 C ATOM 493 CG GLU B 13 5.170 -2.867 -11.898 1.00 0.00 C ATOM 494 CD GLU B 13 6.161 -3.790 -12.608 1.00 0.00 C ATOM 495 OE1 GLU B 13 7.353 -3.585 -12.445 1.00 0.00 O ATOM 496 OE2 GLU B 13 5.712 -4.686 -13.302 1.00 0.00 O ATOM 0 H GLU B 13 3.273 -1.886 -10.017 1.00 0.00 H new ATOM 0 HA GLU B 13 4.466 -4.403 -9.937 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.612 -1.599 -10.204 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.637 -3.016 -10.317 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.170 -3.300 -11.925 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.116 -1.908 -12.413 1.00 0.00 H new ATOM 503 N ALA B 14 5.256 -2.562 -7.322 1.00 0.00 N ATOM 504 CA ALA B 14 5.859 -2.677 -5.968 1.00 0.00 C ATOM 505 C ALA B 14 5.021 -3.655 -5.151 1.00 0.00 C ATOM 506 O ALA B 14 5.527 -4.611 -4.599 1.00 0.00 O ATOM 507 CB ALA B 14 5.867 -1.307 -5.288 1.00 0.00 C ATOM 0 H ALA B 14 4.814 -1.667 -7.531 1.00 0.00 H new ATOM 0 HA ALA B 14 6.886 -3.036 -6.043 1.00 0.00 H new ATOM 0 HB1 ALA B 14 6.310 -1.396 -4.296 1.00 0.00 H new ATOM 0 HB2 ALA B 14 6.452 -0.608 -5.885 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.845 -0.940 -5.198 1.00 0.00 H new ATOM 513 N LEU B 15 3.735 -3.442 -5.091 1.00 0.00 N ATOM 514 CA LEU B 15 2.873 -4.382 -4.326 1.00 0.00 C ATOM 515 C LEU B 15 2.921 -5.748 -5.019 1.00 0.00 C ATOM 516 O LEU B 15 2.620 -6.771 -4.437 1.00 0.00 O ATOM 517 CB LEU B 15 1.432 -3.866 -4.324 1.00 0.00 C ATOM 518 CG LEU B 15 1.271 -2.798 -3.242 1.00 0.00 C ATOM 519 CD1 LEU B 15 -0.031 -2.029 -3.473 1.00 0.00 C ATOM 520 CD2 LEU B 15 1.225 -3.472 -1.871 1.00 0.00 C ATOM 0 H LEU B 15 3.248 -2.664 -5.535 1.00 0.00 H new ATOM 0 HA LEU B 15 3.225 -4.465 -3.298 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.183 -3.450 -5.300 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.741 -4.689 -4.143 1.00 0.00 H new ATOM 0 HG LEU B 15 2.113 -2.107 -3.284 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.146 -1.268 -2.701 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.003 -1.552 -4.453 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.874 -2.719 -3.430 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.110 -2.714 -1.096 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.381 -4.161 -1.832 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.151 -4.023 -1.705 1.00 0.00 H new ATOM 532 N TYR B 16 3.298 -5.752 -6.270 1.00 0.00 N ATOM 533 CA TYR B 16 3.381 -7.019 -7.052 1.00 0.00 C ATOM 534 C TYR B 16 4.586 -7.824 -6.588 1.00 0.00 C ATOM 535 O TYR B 16 4.625 -9.034 -6.695 1.00 0.00 O ATOM 536 CB TYR B 16 3.575 -6.669 -8.530 1.00 0.00 C ATOM 537 CG TYR B 16 2.585 -7.425 -9.371 1.00 0.00 C ATOM 538 CD1 TYR B 16 2.348 -8.783 -9.130 1.00 0.00 C ATOM 539 CD2 TYR B 16 1.903 -6.762 -10.395 1.00 0.00 C ATOM 540 CE1 TYR B 16 1.424 -9.481 -9.917 1.00 0.00 C ATOM 541 CE2 TYR B 16 0.978 -7.458 -11.185 1.00 0.00 C ATOM 542 CZ TYR B 16 0.738 -8.818 -10.946 1.00 0.00 C ATOM 543 OH TYR B 16 -0.171 -9.505 -11.725 1.00 0.00 O ATOM 0 H TYR B 16 3.557 -4.915 -6.792 1.00 0.00 H new ATOM 0 HA TYR B 16 2.469 -7.599 -6.908 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.447 -5.597 -8.678 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.591 -6.915 -8.840 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.877 -9.292 -8.338 1.00 0.00 H new ATOM 0 HD2 TYR B 16 2.089 -5.714 -10.577 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.239 -10.529 -9.732 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.451 -6.947 -11.977 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.557 -8.897 -12.390 1.00 0.00 H new ATOM 553 N LEU B 17 5.582 -7.150 -6.106 1.00 0.00 N ATOM 554 CA LEU B 17 6.810 -7.835 -5.665 1.00 0.00 C ATOM 555 C LEU B 17 6.764 -8.058 -4.149 1.00 0.00 C ATOM 556 O LEU B 17 7.650 -8.656 -3.572 1.00 0.00 O ATOM 557 CB LEU B 17 7.973 -6.933 -6.047 1.00 0.00 C ATOM 558 CG LEU B 17 9.300 -7.553 -5.646 1.00 0.00 C ATOM 559 CD1 LEU B 17 9.271 -9.078 -5.822 1.00 0.00 C ATOM 560 CD2 LEU B 17 10.382 -6.974 -6.542 1.00 0.00 C ATOM 0 H LEU B 17 5.594 -6.136 -5.998 1.00 0.00 H new ATOM 0 HA LEU B 17 6.915 -8.813 -6.135 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.961 -6.755 -7.122 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.860 -5.963 -5.562 1.00 0.00 H new ATOM 0 HG LEU B 17 9.496 -7.332 -4.597 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.233 -9.497 -5.528 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.485 -9.502 -5.197 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.074 -9.320 -6.866 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.346 -7.405 -6.273 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.157 -7.209 -7.582 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.420 -5.892 -6.414 1.00 0.00 H new ATOM 572 N VAL B 18 5.735 -7.585 -3.498 1.00 0.00 N ATOM 573 CA VAL B 18 5.639 -7.776 -2.023 1.00 0.00 C ATOM 574 C VAL B 18 4.588 -8.839 -1.708 1.00 0.00 C ATOM 575 O VAL B 18 4.817 -9.744 -0.932 1.00 0.00 O ATOM 576 CB VAL B 18 5.256 -6.448 -1.361 1.00 0.00 C ATOM 577 CG1 VAL B 18 5.961 -5.312 -2.088 1.00 0.00 C ATOM 578 CG2 VAL B 18 3.740 -6.227 -1.436 1.00 0.00 C ATOM 0 H VAL B 18 4.960 -7.076 -3.923 1.00 0.00 H new ATOM 0 HA VAL B 18 6.603 -8.106 -1.635 1.00 0.00 H new ATOM 0 HB VAL B 18 5.557 -6.474 -0.314 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.695 -4.362 -1.624 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.040 -5.455 -2.028 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.654 -5.303 -3.134 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.487 -5.279 -0.961 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.427 -6.205 -2.480 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.228 -7.040 -0.921 1.00 0.00 H new ATOM 588 N CYS B 19 3.433 -8.732 -2.302 1.00 0.00 N ATOM 589 CA CYS B 19 2.369 -9.730 -2.030 1.00 0.00 C ATOM 590 C CYS B 19 2.285 -10.715 -3.197 1.00 0.00 C ATOM 591 O CYS B 19 2.132 -11.905 -3.008 1.00 0.00 O ATOM 592 CB CYS B 19 1.028 -9.014 -1.871 1.00 0.00 C ATOM 593 SG CYS B 19 0.648 -8.817 -0.113 1.00 0.00 S ATOM 0 H CYS B 19 3.182 -7.997 -2.963 1.00 0.00 H new ATOM 0 HA CYS B 19 2.603 -10.271 -1.113 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.065 -8.039 -2.357 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.240 -9.584 -2.362 1.00 0.00 H new ATOM 598 N GLY B 20 2.381 -10.227 -4.404 1.00 0.00 N ATOM 599 CA GLY B 20 2.304 -11.136 -5.582 1.00 0.00 C ATOM 600 C GLY B 20 0.950 -11.845 -5.585 1.00 0.00 C ATOM 601 O GLY B 20 -0.090 -11.216 -5.537 1.00 0.00 O ATOM 0 H GLY B 20 2.509 -9.239 -4.625 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.432 -10.568 -6.503 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.111 -11.868 -5.544 1.00 0.00 H new ATOM 605 N GLU B 21 0.950 -13.147 -5.641 1.00 0.00 N ATOM 606 CA GLU B 21 -0.340 -13.889 -5.647 1.00 0.00 C ATOM 607 C GLU B 21 -1.071 -13.654 -4.322 1.00 0.00 C ATOM 608 O GLU B 21 -2.234 -13.971 -4.178 1.00 0.00 O ATOM 609 CB GLU B 21 -0.067 -15.384 -5.824 1.00 0.00 C ATOM 610 CG GLU B 21 1.152 -15.785 -4.992 1.00 0.00 C ATOM 611 CD GLU B 21 1.164 -17.302 -4.804 1.00 0.00 C ATOM 612 OE1 GLU B 21 0.114 -17.905 -4.949 1.00 0.00 O ATOM 613 OE2 GLU B 21 2.224 -17.835 -4.520 1.00 0.00 O ATOM 0 H GLU B 21 1.787 -13.729 -5.683 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.960 -13.534 -6.470 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.938 -15.962 -5.514 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.108 -15.610 -6.876 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.067 -15.462 -5.489 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.123 -15.288 -4.022 1.00 0.00 H new ATOM 620 N ARG B 22 -0.400 -13.097 -3.349 1.00 0.00 N ATOM 621 CA ARG B 22 -1.066 -12.844 -2.040 1.00 0.00 C ATOM 622 C ARG B 22 -2.302 -11.972 -2.267 1.00 0.00 C ATOM 623 O ARG B 22 -3.222 -11.955 -1.473 1.00 0.00 O ATOM 624 CB ARG B 22 -0.096 -12.130 -1.097 1.00 0.00 C ATOM 625 CG ARG B 22 0.880 -13.146 -0.498 1.00 0.00 C ATOM 626 CD ARG B 22 0.093 -14.282 0.160 1.00 0.00 C ATOM 627 NE ARG B 22 0.867 -14.818 1.314 1.00 0.00 N ATOM 628 CZ ARG B 22 0.551 -14.463 2.530 1.00 0.00 C ATOM 629 NH1 ARG B 22 -0.699 -14.464 2.904 1.00 0.00 N ATOM 630 NH2 ARG B 22 1.484 -14.109 3.370 1.00 0.00 N ATOM 0 H ARG B 22 0.577 -12.808 -3.404 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.364 -13.792 -1.592 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.453 -11.359 -1.639 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.648 -11.629 -0.302 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.531 -13.544 -1.276 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.522 -12.660 0.237 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.878 -13.919 0.497 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.097 -15.074 -0.564 1.00 0.00 H new ATOM 0 HE ARG B 22 1.642 -15.461 1.155 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -1.428 -14.742 2.247 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -0.947 -14.187 3.854 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.461 -14.109 3.077 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.237 -13.832 4.320 1.00 0.00 H new ATOM 644 N GLY B 23 -2.331 -11.256 -3.356 1.00 0.00 N ATOM 645 CA GLY B 23 -3.506 -10.389 -3.656 1.00 0.00 C ATOM 646 C GLY B 23 -3.418 -9.090 -2.853 1.00 0.00 C ATOM 647 O GLY B 23 -3.783 -9.038 -1.695 1.00 0.00 O ATOM 0 H GLY B 23 -1.588 -11.233 -4.055 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.540 -10.165 -4.722 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.428 -10.915 -3.411 1.00 0.00 H new ATOM 651 N PHE B 24 -2.950 -8.034 -3.462 1.00 0.00 N ATOM 652 CA PHE B 24 -2.858 -6.738 -2.732 1.00 0.00 C ATOM 653 C PHE B 24 -3.925 -5.787 -3.273 1.00 0.00 C ATOM 654 O PHE B 24 -3.891 -5.382 -4.417 1.00 0.00 O ATOM 655 CB PHE B 24 -1.466 -6.129 -2.921 1.00 0.00 C ATOM 656 CG PHE B 24 -1.109 -6.117 -4.388 1.00 0.00 C ATOM 657 CD1 PHE B 24 -1.471 -5.025 -5.188 1.00 0.00 C ATOM 658 CD2 PHE B 24 -0.415 -7.197 -4.949 1.00 0.00 C ATOM 659 CE1 PHE B 24 -1.139 -5.013 -6.548 1.00 0.00 C ATOM 660 CE2 PHE B 24 -0.082 -7.185 -6.310 1.00 0.00 C ATOM 661 CZ PHE B 24 -0.445 -6.094 -7.110 1.00 0.00 C ATOM 0 H PHE B 24 -2.629 -8.013 -4.430 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.022 -6.904 -1.667 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.446 -5.114 -2.524 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.728 -6.705 -2.362 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.006 -4.193 -4.755 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.137 -8.039 -4.332 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.417 -4.171 -7.164 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.454 -8.017 -6.742 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.190 -6.085 -8.160 1.00 0.00 H new ATOM 671 N PHE B 25 -4.894 -5.457 -2.465 1.00 0.00 N ATOM 672 CA PHE B 25 -5.987 -4.562 -2.943 1.00 0.00 C ATOM 673 C PHE B 25 -5.634 -3.073 -2.784 1.00 0.00 C ATOM 674 O PHE B 25 -5.736 -2.498 -1.721 1.00 0.00 O ATOM 675 CB PHE B 25 -7.295 -4.876 -2.196 1.00 0.00 C ATOM 676 CG PHE B 25 -7.120 -4.816 -0.684 1.00 0.00 C ATOM 677 CD1 PHE B 25 -5.903 -4.424 -0.103 1.00 0.00 C ATOM 678 CD2 PHE B 25 -8.203 -5.155 0.139 1.00 0.00 C ATOM 679 CE1 PHE B 25 -5.775 -4.373 1.292 1.00 0.00 C ATOM 680 CE2 PHE B 25 -8.073 -5.104 1.532 1.00 0.00 C ATOM 681 CZ PHE B 25 -6.859 -4.713 2.109 1.00 0.00 C ATOM 0 H PHE B 25 -4.977 -5.767 -1.497 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.118 -4.754 -4.008 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.065 -4.167 -2.500 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.645 -5.868 -2.481 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.065 -4.162 -0.732 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.141 -5.457 -0.303 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -4.838 -4.071 1.737 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -8.910 -5.367 2.162 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.759 -4.674 3.184 1.00 0.00 H new