USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 347 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= 0.85 K(o=1.6,f=0.16) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.74 K(o=1.6,f=0.16) USER MOD Set 2.1: A 1 GLY N :NH3+ -168:sc= 0.322 (180deg=0) USER MOD Set 2.2: A 19 TYR OH : rot 30:sc= 0.311 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0218 USER MOD Single : A 9 SER OG : rot 22:sc= 0.0913 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.474 X(o=0.47,f=0) USER MOD Single : A 21 ASN : amide:sc= 0.892 K(o=0.89,f=-0.27) USER MOD Single : B 1 PHE N :NH3+ 135:sc= 0.021 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= 0.559 K(o=0.56,f=-1.4!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : B 5 HIS : no HE2:sc= 0.713 K(o=0.71,f=-2.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.0814 X(o=0.081,f=-0.35) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -3.963 3.093 -0.904 1.00 0.00 N ATOM 2 CA GLY A 1 -3.798 3.454 -2.329 1.00 0.00 C ATOM 3 C GLY A 1 -2.414 3.072 -2.829 1.00 0.00 C ATOM 4 O GLY A 1 -1.416 3.502 -2.253 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.966 3.172 -0.640 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.642 2.115 -0.754 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.398 3.737 -0.315 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.557 2.949 -2.926 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -3.952 4.525 -2.457 1.00 0.00 H new ATOM 10 N ILE A 2 -2.343 2.252 -3.887 1.00 0.00 N ATOM 11 CA ILE A 2 -1.072 1.698 -4.401 1.00 0.00 C ATOM 12 C ILE A 2 -0.333 2.648 -5.365 1.00 0.00 C ATOM 13 O ILE A 2 0.900 2.649 -5.436 1.00 0.00 O ATOM 14 CB ILE A 2 -1.334 0.313 -5.021 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.018 -0.485 -5.044 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.029 0.390 -6.396 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.168 -1.896 -5.595 1.00 0.00 C ATOM 0 H ILE A 2 -3.163 1.951 -4.414 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.390 1.585 -3.558 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.048 -0.222 -4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.713 0.055 -5.646 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.381 -0.540 -4.031 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.186 -0.618 -6.781 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.991 0.892 -6.290 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.402 0.950 -7.090 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.800 -2.397 -5.580 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.875 -2.453 -4.980 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.537 -1.849 -6.620 1.00 0.00 H new ATOM 29 N VAL A 3 -1.083 3.493 -6.079 1.00 0.00 N ATOM 30 CA VAL A 3 -0.538 4.595 -6.875 1.00 0.00 C ATOM 31 C VAL A 3 0.065 5.654 -5.938 1.00 0.00 C ATOM 32 O VAL A 3 -0.465 5.916 -4.858 1.00 0.00 O ATOM 33 CB VAL A 3 -1.612 5.139 -7.835 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.762 5.878 -7.135 1.00 0.00 C ATOM 35 CG2 VAL A 3 -1.008 6.051 -8.900 1.00 0.00 C ATOM 0 H VAL A 3 -2.100 3.429 -6.120 1.00 0.00 H new ATOM 0 HA VAL A 3 0.276 4.247 -7.511 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.034 4.250 -8.303 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.475 6.230 -7.880 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -3.263 5.200 -6.444 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.365 6.730 -6.583 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.797 6.415 -9.558 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.518 6.897 -8.419 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.277 5.493 -9.485 1.00 0.00 H new ATOM 45 N GLU A 4 1.203 6.237 -6.327 1.00 0.00 N ATOM 46 CA GLU A 4 2.027 7.103 -5.456 1.00 0.00 C ATOM 47 C GLU A 4 2.448 6.427 -4.123 1.00 0.00 C ATOM 48 O GLU A 4 2.601 7.090 -3.093 1.00 0.00 O ATOM 49 CB GLU A 4 1.413 8.508 -5.283 1.00 0.00 C ATOM 50 CG GLU A 4 1.187 9.238 -6.611 1.00 0.00 C ATOM 51 CD GLU A 4 0.726 10.690 -6.371 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.481 10.916 -6.120 1.00 0.00 O ATOM 53 OE2 GLU A 4 1.569 11.618 -6.440 1.00 0.00 O ATOM 0 H GLU A 4 1.588 6.124 -7.265 1.00 0.00 H new ATOM 0 HA GLU A 4 2.969 7.255 -5.982 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.462 8.419 -4.759 1.00 0.00 H new ATOM 0 HB3 GLU A 4 2.069 9.109 -4.653 1.00 0.00 H new ATOM 0 HG2 GLU A 4 2.109 9.237 -7.192 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.438 8.707 -7.199 1.00 0.00 H new ATOM 60 N GLN A 5 2.648 5.101 -4.150 1.00 0.00 N ATOM 61 CA GLN A 5 3.213 4.310 -3.045 1.00 0.00 C ATOM 62 C GLN A 5 4.325 3.358 -3.531 1.00 0.00 C ATOM 63 O GLN A 5 5.441 3.426 -3.017 1.00 0.00 O ATOM 64 CB GLN A 5 2.061 3.593 -2.309 1.00 0.00 C ATOM 65 CG GLN A 5 2.458 2.589 -1.213 1.00 0.00 C ATOM 66 CD GLN A 5 3.236 3.161 -0.026 1.00 0.00 C ATOM 67 OE1 GLN A 5 3.409 4.360 0.157 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.725 2.310 0.850 1.00 0.00 N ATOM 0 H GLN A 5 2.415 4.533 -4.964 1.00 0.00 H new ATOM 0 HA GLN A 5 3.708 4.969 -2.332 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.421 4.352 -1.859 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.459 3.067 -3.050 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.551 2.118 -0.834 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.058 1.802 -1.670 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.592 1.308 0.716 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.237 2.653 1.663 1.00 0.00 H new ATOM 77 N CYS A 6 4.070 2.528 -4.551 1.00 0.00 N ATOM 78 CA CYS A 6 5.066 1.616 -5.153 1.00 0.00 C ATOM 79 C CYS A 6 5.738 2.180 -6.422 1.00 0.00 C ATOM 80 O CYS A 6 6.636 1.549 -6.984 1.00 0.00 O ATOM 81 CB CYS A 6 4.379 0.279 -5.459 1.00 0.00 C ATOM 82 SG CYS A 6 3.442 -0.466 -4.094 1.00 0.00 S ATOM 0 H CYS A 6 3.152 2.466 -4.992 1.00 0.00 H new ATOM 0 HA CYS A 6 5.872 1.486 -4.431 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.702 0.425 -6.301 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.140 -0.432 -5.782 1.00 0.00 H new ATOM 87 N CYS A 7 5.293 3.356 -6.876 1.00 0.00 N ATOM 88 CA CYS A 7 5.821 4.084 -8.033 1.00 0.00 C ATOM 89 C CYS A 7 6.773 5.218 -7.607 1.00 0.00 C ATOM 90 O CYS A 7 7.910 5.300 -8.077 1.00 0.00 O ATOM 91 CB CYS A 7 4.624 4.587 -8.855 1.00 0.00 C ATOM 92 SG CYS A 7 5.021 5.681 -10.240 1.00 0.00 S ATOM 0 H CYS A 7 4.521 3.848 -6.427 1.00 0.00 H new ATOM 0 HA CYS A 7 6.429 3.424 -8.652 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.085 3.722 -9.243 1.00 0.00 H new ATOM 0 HB3 CYS A 7 3.943 5.113 -8.185 1.00 0.00 H new ATOM 97 N THR A 8 6.345 6.071 -6.669 1.00 0.00 N ATOM 98 CA THR A 8 7.138 7.188 -6.109 1.00 0.00 C ATOM 99 C THR A 8 8.124 6.750 -5.020 1.00 0.00 C ATOM 100 O THR A 8 9.125 7.429 -4.777 1.00 0.00 O ATOM 101 CB THR A 8 6.200 8.243 -5.506 1.00 0.00 C ATOM 102 OG1 THR A 8 5.292 7.603 -4.637 1.00 0.00 O ATOM 103 CG2 THR A 8 5.356 8.953 -6.562 1.00 0.00 C ATOM 0 H THR A 8 5.412 6.007 -6.263 1.00 0.00 H new ATOM 0 HA THR A 8 7.715 7.593 -6.940 1.00 0.00 H new ATOM 0 HB THR A 8 6.832 8.973 -5.000 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.689 8.269 -4.245 1.00 0.00 H new ATOM 0 HG21 THR A 8 4.712 9.688 -6.079 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.011 9.456 -7.273 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.742 8.222 -7.089 1.00 0.00 H new ATOM 111 N SER A 9 7.872 5.598 -4.391 1.00 0.00 N ATOM 112 CA SER A 9 8.708 4.947 -3.373 1.00 0.00 C ATOM 113 C SER A 9 8.711 3.420 -3.581 1.00 0.00 C ATOM 114 O SER A 9 8.185 2.923 -4.584 1.00 0.00 O ATOM 115 CB SER A 9 8.203 5.344 -1.978 1.00 0.00 C ATOM 116 OG SER A 9 9.184 5.036 -0.994 1.00 0.00 O ATOM 0 H SER A 9 7.028 5.061 -4.590 1.00 0.00 H new ATOM 0 HA SER A 9 9.741 5.281 -3.466 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.977 6.410 -1.955 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.276 4.816 -1.755 1.00 0.00 H new ATOM 0 HG SER A 9 10.065 4.974 -1.419 1.00 0.00 H new ATOM 122 N ILE A 10 9.330 2.668 -2.668 1.00 0.00 N ATOM 123 CA ILE A 10 9.469 1.205 -2.737 1.00 0.00 C ATOM 124 C ILE A 10 8.436 0.491 -1.845 1.00 0.00 C ATOM 125 O ILE A 10 8.124 0.936 -0.738 1.00 0.00 O ATOM 126 CB ILE A 10 10.913 0.765 -2.413 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.003 1.547 -3.186 1.00 0.00 C ATOM 128 CG2 ILE A 10 11.065 -0.743 -2.687 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.932 1.415 -4.713 1.00 0.00 C ATOM 0 H ILE A 10 9.762 3.068 -1.835 1.00 0.00 H new ATOM 0 HA ILE A 10 9.260 0.903 -3.763 1.00 0.00 H new ATOM 0 HB ILE A 10 11.071 0.990 -1.358 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.928 2.602 -2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.982 1.204 -2.851 1.00 0.00 H new ATOM 0 HG21 ILE A 10 12.085 -1.053 -2.458 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.367 -1.299 -2.061 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.851 -0.946 -3.736 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.735 1.997 -5.166 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.041 0.367 -4.993 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.970 1.787 -5.066 1.00 0.00 H new ATOM 141 N CYS A 11 7.934 -0.644 -2.337 1.00 0.00 N ATOM 142 CA CYS A 11 6.985 -1.540 -1.662 1.00 0.00 C ATOM 143 C CYS A 11 7.603 -2.908 -1.305 1.00 0.00 C ATOM 144 O CYS A 11 8.798 -3.151 -1.480 1.00 0.00 O ATOM 145 CB CYS A 11 5.764 -1.682 -2.582 1.00 0.00 C ATOM 146 SG CYS A 11 4.680 -0.247 -2.505 1.00 0.00 S ATOM 0 H CYS A 11 8.190 -0.983 -3.264 1.00 0.00 H new ATOM 0 HA CYS A 11 6.694 -1.112 -0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.100 -1.826 -3.609 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.203 -2.574 -2.302 1.00 0.00 H new ATOM 151 N SER A 12 6.769 -3.815 -0.801 1.00 0.00 N ATOM 152 CA SER A 12 7.064 -5.236 -0.600 1.00 0.00 C ATOM 153 C SER A 12 5.849 -6.059 -1.023 1.00 0.00 C ATOM 154 O SER A 12 4.714 -5.580 -0.967 1.00 0.00 O ATOM 155 CB SER A 12 7.456 -5.502 0.852 1.00 0.00 C ATOM 156 OG SER A 12 7.865 -6.849 0.978 1.00 0.00 O ATOM 0 H SER A 12 5.824 -3.570 -0.507 1.00 0.00 H new ATOM 0 HA SER A 12 7.914 -5.531 -1.216 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.263 -4.834 1.153 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.613 -5.301 1.513 1.00 0.00 H new ATOM 0 HG SER A 12 8.120 -7.028 1.907 1.00 0.00 H new ATOM 162 N LEU A 13 6.061 -7.306 -1.440 1.00 0.00 N ATOM 163 CA LEU A 13 5.002 -8.180 -1.949 1.00 0.00 C ATOM 164 C LEU A 13 3.871 -8.445 -0.938 1.00 0.00 C ATOM 165 O LEU A 13 2.729 -8.661 -1.337 1.00 0.00 O ATOM 166 CB LEU A 13 5.618 -9.436 -2.591 1.00 0.00 C ATOM 167 CG LEU A 13 6.336 -10.519 -1.758 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.410 -9.994 -0.805 1.00 0.00 C ATOM 169 CD2 LEU A 13 5.365 -11.388 -0.971 1.00 0.00 C ATOM 0 H LEU A 13 6.982 -7.744 -1.434 1.00 0.00 H new ATOM 0 HA LEU A 13 4.476 -7.651 -2.743 1.00 0.00 H new ATOM 0 HB2 LEU A 13 4.815 -9.938 -3.131 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.334 -9.088 -3.336 1.00 0.00 H new ATOM 0 HG LEU A 13 6.841 -11.117 -2.516 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.857 -10.829 -0.265 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.181 -9.477 -1.376 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.959 -9.302 -0.094 1.00 0.00 H new ATOM 0 HD21 LEU A 13 5.922 -12.133 -0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.791 -10.764 -0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.686 -11.890 -1.660 1.00 0.00 H new ATOM 181 N TYR A 14 4.139 -8.283 0.359 1.00 0.00 N ATOM 182 CA TYR A 14 3.132 -8.363 1.425 1.00 0.00 C ATOM 183 C TYR A 14 2.115 -7.203 1.398 1.00 0.00 C ATOM 184 O TYR A 14 0.962 -7.396 1.785 1.00 0.00 O ATOM 185 CB TYR A 14 3.856 -8.446 2.773 1.00 0.00 C ATOM 186 CG TYR A 14 4.882 -9.565 2.835 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.467 -10.907 2.731 1.00 0.00 C ATOM 188 CD2 TYR A 14 6.258 -9.263 2.904 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.417 -11.943 2.683 1.00 0.00 C ATOM 190 CE2 TYR A 14 7.212 -10.296 2.844 1.00 0.00 C ATOM 191 CZ TYR A 14 6.795 -11.641 2.730 1.00 0.00 C ATOM 192 OH TYR A 14 7.727 -12.634 2.661 1.00 0.00 O ATOM 0 H TYR A 14 5.078 -8.089 0.707 1.00 0.00 H new ATOM 0 HA TYR A 14 2.536 -9.261 1.262 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.352 -7.496 2.970 1.00 0.00 H new ATOM 0 HB3 TYR A 14 3.121 -8.592 3.564 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.414 -11.142 2.688 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.580 -8.237 3.003 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.092 -12.970 2.610 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.265 -10.060 2.885 1.00 0.00 H new ATOM 0 HH TYR A 14 8.625 -12.244 2.707 1.00 0.00 H new ATOM 202 N GLN A 15 2.506 -6.026 0.891 1.00 0.00 N ATOM 203 CA GLN A 15 1.587 -4.914 0.600 1.00 0.00 C ATOM 204 C GLN A 15 1.064 -4.907 -0.855 1.00 0.00 C ATOM 205 O GLN A 15 0.210 -4.087 -1.186 1.00 0.00 O ATOM 206 CB GLN A 15 2.092 -3.559 1.129 1.00 0.00 C ATOM 207 CG GLN A 15 3.326 -2.983 0.424 1.00 0.00 C ATOM 208 CD GLN A 15 3.751 -1.647 1.038 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.353 -0.568 0.618 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.578 -1.664 2.063 1.00 0.00 N ATOM 0 H GLN A 15 3.479 -5.816 0.669 1.00 0.00 H new ATOM 0 HA GLN A 15 0.687 -5.103 1.186 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.281 -2.835 1.050 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.321 -3.667 2.189 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.150 -3.694 0.491 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.110 -2.845 -0.635 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.921 -2.553 2.427 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.876 -0.788 2.493 1.00 0.00 H new ATOM 219 N LEU A 16 1.520 -5.838 -1.709 1.00 0.00 N ATOM 220 CA LEU A 16 0.909 -6.099 -3.026 1.00 0.00 C ATOM 221 C LEU A 16 -0.270 -7.078 -2.843 1.00 0.00 C ATOM 222 O LEU A 16 -1.360 -6.842 -3.361 1.00 0.00 O ATOM 223 CB LEU A 16 1.949 -6.651 -4.029 1.00 0.00 C ATOM 224 CG LEU A 16 3.132 -5.737 -4.406 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.984 -6.381 -5.503 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.722 -4.351 -4.886 1.00 0.00 C ATOM 0 H LEU A 16 2.324 -6.433 -1.507 1.00 0.00 H new ATOM 0 HA LEU A 16 0.538 -5.163 -3.443 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.356 -7.574 -3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.423 -6.916 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 16 3.696 -5.616 -3.481 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.813 -5.720 -5.755 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.375 -7.334 -5.148 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.371 -6.548 -6.389 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.613 -3.772 -5.131 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.095 -4.444 -5.773 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.165 -3.843 -4.099 1.00 0.00 H new ATOM 238 N GLU A 17 -0.103 -8.112 -2.000 1.00 0.00 N ATOM 239 CA GLU A 17 -1.175 -9.034 -1.573 1.00 0.00 C ATOM 240 C GLU A 17 -2.381 -8.318 -0.933 1.00 0.00 C ATOM 241 O GLU A 17 -3.502 -8.810 -1.036 1.00 0.00 O ATOM 242 CB GLU A 17 -0.639 -10.060 -0.559 1.00 0.00 C ATOM 243 CG GLU A 17 0.238 -11.150 -1.176 1.00 0.00 C ATOM 244 CD GLU A 17 0.556 -12.241 -0.136 1.00 0.00 C ATOM 245 OE1 GLU A 17 1.366 -11.994 0.789 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.009 -13.360 -0.228 1.00 0.00 O ATOM 0 H GLU A 17 0.802 -8.337 -1.586 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.514 -9.524 -2.485 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.064 -9.535 0.203 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.483 -10.530 -0.054 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.271 -11.593 -2.032 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.165 -10.712 -1.547 1.00 0.00 H new ATOM 253 N ASN A 18 -2.179 -7.135 -0.338 1.00 0.00 N ATOM 254 CA ASN A 18 -3.239 -6.281 0.219 1.00 0.00 C ATOM 255 C ASN A 18 -4.363 -5.966 -0.793 1.00 0.00 C ATOM 256 O ASN A 18 -5.517 -5.783 -0.402 1.00 0.00 O ATOM 257 CB ASN A 18 -2.567 -4.977 0.695 1.00 0.00 C ATOM 258 CG ASN A 18 -3.549 -4.016 1.345 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.933 -4.167 2.497 1.00 0.00 O ATOM 260 ND2 ASN A 18 -3.997 -3.007 0.627 1.00 0.00 N ATOM 0 H ASN A 18 -1.248 -6.733 -0.227 1.00 0.00 H new ATOM 0 HA ASN A 18 -3.724 -6.811 1.039 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.777 -5.219 1.406 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.093 -4.486 -0.155 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -4.665 -2.350 1.031 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -3.676 -2.882 -0.333 1.00 0.00 H new ATOM 267 N TYR A 19 -4.028 -5.925 -2.087 1.00 0.00 N ATOM 268 CA TYR A 19 -4.947 -5.608 -3.183 1.00 0.00 C ATOM 269 C TYR A 19 -5.420 -6.853 -3.956 1.00 0.00 C ATOM 270 O TYR A 19 -6.214 -6.726 -4.883 1.00 0.00 O ATOM 271 CB TYR A 19 -4.280 -4.574 -4.101 1.00 0.00 C ATOM 272 CG TYR A 19 -3.895 -3.275 -3.403 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.649 -3.155 -2.753 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.793 -2.192 -3.398 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.314 -1.965 -2.079 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.455 -0.995 -2.735 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.221 -0.881 -2.063 1.00 0.00 C ATOM 278 OH TYR A 19 -2.916 0.266 -1.397 1.00 0.00 O ATOM 0 H TYR A 19 -3.080 -6.118 -2.409 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.857 -5.184 -2.759 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.385 -5.017 -4.539 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.957 -4.344 -4.924 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.950 -3.978 -2.772 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -5.744 -2.278 -3.903 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.363 -1.880 -1.574 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.143 -0.163 -2.742 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.945 0.396 -1.398 1.00 0.00 H new ATOM 288 N CYS A 20 -4.961 -8.057 -3.598 1.00 0.00 N ATOM 289 CA CYS A 20 -5.335 -9.302 -4.273 1.00 0.00 C ATOM 290 C CYS A 20 -6.718 -9.823 -3.843 1.00 0.00 C ATOM 291 O CYS A 20 -7.119 -9.660 -2.686 1.00 0.00 O ATOM 292 CB CYS A 20 -4.222 -10.328 -4.028 1.00 0.00 C ATOM 293 SG CYS A 20 -4.443 -11.932 -4.836 1.00 0.00 S ATOM 0 H CYS A 20 -4.312 -8.195 -2.823 1.00 0.00 H new ATOM 0 HA CYS A 20 -5.433 -9.115 -5.342 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.278 -9.900 -4.364 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.134 -10.492 -2.954 1.00 0.00 H new ATOM 298 N ASN A 21 -7.438 -10.468 -4.771 1.00 0.00 N ATOM 299 CA ASN A 21 -8.704 -11.177 -4.518 1.00 0.00 C ATOM 300 C ASN A 21 -8.488 -12.488 -3.730 1.00 0.00 C ATOM 301 O ASN A 21 -8.948 -12.584 -2.569 1.00 0.00 O ATOM 302 CB ASN A 21 -9.395 -11.401 -5.881 1.00 0.00 C ATOM 303 CG ASN A 21 -10.751 -12.094 -5.833 1.00 0.00 C ATOM 304 OD1 ASN A 21 -11.418 -12.194 -4.813 1.00 0.00 O ATOM 305 ND2 ASN A 21 -11.216 -12.573 -6.965 1.00 0.00 N ATOM 306 OXT ASN A 21 -7.834 -13.412 -4.265 1.00 0.00 O ATOM 0 H ASN A 21 -7.149 -10.513 -5.748 1.00 0.00 H new ATOM 0 HA ASN A 21 -9.352 -10.576 -3.880 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.520 -10.433 -6.367 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.729 -11.990 -6.512 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.130 -13.026 -6.990 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.663 -12.492 -7.818 1.00 0.00 H new ATOM 314 N PHE B 1 11.572 -9.675 -3.992 1.00 0.00 N ATOM 315 CA PHE B 1 10.454 -9.516 -4.959 1.00 0.00 C ATOM 316 C PHE B 1 10.513 -8.142 -5.628 1.00 0.00 C ATOM 317 O PHE B 1 10.852 -7.155 -4.971 1.00 0.00 O ATOM 318 CB PHE B 1 9.085 -9.753 -4.285 1.00 0.00 C ATOM 319 CG PHE B 1 7.965 -10.095 -5.251 1.00 0.00 C ATOM 320 CD1 PHE B 1 7.333 -9.090 -6.009 1.00 0.00 C ATOM 321 CD2 PHE B 1 7.538 -11.433 -5.385 1.00 0.00 C ATOM 322 CE1 PHE B 1 6.338 -9.421 -6.940 1.00 0.00 C ATOM 323 CE2 PHE B 1 6.539 -11.769 -6.315 1.00 0.00 C ATOM 324 CZ PHE B 1 5.955 -10.763 -7.102 1.00 0.00 C ATOM 0 H1 PHE B 1 11.211 -10.087 -3.108 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.295 -10.304 -4.397 1.00 0.00 H new ATOM 0 H3 PHE B 1 11.994 -8.745 -3.793 1.00 0.00 H new ATOM 0 HA PHE B 1 10.568 -10.276 -5.732 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.185 -10.562 -3.561 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.808 -8.858 -3.727 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.617 -8.057 -5.872 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.981 -12.203 -4.770 1.00 0.00 H new ATOM 0 HE1 PHE B 1 5.868 -8.648 -7.530 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.222 -12.796 -6.424 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.207 -11.023 -7.836 1.00 0.00 H new ATOM 336 N VAL B 2 10.165 -8.044 -6.918 1.00 0.00 N ATOM 337 CA VAL B 2 10.241 -6.788 -7.696 1.00 0.00 C ATOM 338 C VAL B 2 9.288 -5.695 -7.182 1.00 0.00 C ATOM 339 O VAL B 2 8.065 -5.799 -7.272 1.00 0.00 O ATOM 340 CB VAL B 2 10.057 -7.022 -9.210 1.00 0.00 C ATOM 341 CG1 VAL B 2 11.288 -7.727 -9.792 1.00 0.00 C ATOM 342 CG2 VAL B 2 8.819 -7.853 -9.578 1.00 0.00 C ATOM 0 H VAL B 2 9.820 -8.836 -7.460 1.00 0.00 H new ATOM 0 HA VAL B 2 11.254 -6.416 -7.541 1.00 0.00 H new ATOM 0 HB VAL B 2 9.921 -6.027 -9.634 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.145 -7.886 -10.861 1.00 0.00 H new ATOM 0 HG12 VAL B 2 12.171 -7.108 -9.632 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.424 -8.689 -9.297 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.767 -7.969 -10.661 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.888 -8.835 -9.111 1.00 0.00 H new ATOM 0 HG23 VAL B 2 7.922 -7.345 -9.224 1.00 0.00 H new ATOM 352 N ASN B 3 9.877 -4.627 -6.639 1.00 0.00 N ATOM 353 CA ASN B 3 9.190 -3.446 -6.091 1.00 0.00 C ATOM 354 C ASN B 3 9.870 -2.107 -6.479 1.00 0.00 C ATOM 355 O ASN B 3 9.570 -1.055 -5.915 1.00 0.00 O ATOM 356 CB ASN B 3 9.039 -3.618 -4.566 1.00 0.00 C ATOM 357 CG ASN B 3 8.009 -4.661 -4.186 1.00 0.00 C ATOM 358 OD1 ASN B 3 6.829 -4.378 -4.057 1.00 0.00 O ATOM 359 ND2 ASN B 3 8.405 -5.895 -3.979 1.00 0.00 N ATOM 0 H ASN B 3 10.892 -4.555 -6.564 1.00 0.00 H new ATOM 0 HA ASN B 3 8.199 -3.384 -6.541 1.00 0.00 H new ATOM 0 HB2 ASN B 3 10.003 -3.896 -4.140 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.759 -2.662 -4.124 1.00 0.00 H new ATOM 0 HD21 ASN B 3 7.728 -6.610 -3.712 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.390 -6.139 -4.085 1.00 0.00 H new ATOM 366 N GLN B 4 10.794 -2.145 -7.445 1.00 0.00 N ATOM 367 CA GLN B 4 11.691 -1.056 -7.842 1.00 0.00 C ATOM 368 C GLN B 4 10.999 0.025 -8.702 1.00 0.00 C ATOM 369 O GLN B 4 11.166 0.062 -9.923 1.00 0.00 O ATOM 370 CB GLN B 4 12.919 -1.659 -8.556 1.00 0.00 C ATOM 371 CG GLN B 4 13.663 -2.738 -7.747 1.00 0.00 C ATOM 372 CD GLN B 4 14.339 -2.242 -6.465 1.00 0.00 C ATOM 373 OE1 GLN B 4 14.446 -1.057 -6.175 1.00 0.00 O ATOM 374 NE2 GLN B 4 14.842 -3.137 -5.638 1.00 0.00 N ATOM 0 H GLN B 4 10.944 -2.986 -8.003 1.00 0.00 H new ATOM 0 HA GLN B 4 12.009 -0.533 -6.940 1.00 0.00 H new ATOM 0 HB2 GLN B 4 12.597 -2.091 -9.503 1.00 0.00 H new ATOM 0 HB3 GLN B 4 13.616 -0.855 -8.793 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.956 -3.525 -7.485 1.00 0.00 H new ATOM 0 HG3 GLN B 4 14.421 -3.191 -8.386 1.00 0.00 H new ATOM 0 HE21 GLN B 4 14.767 -4.131 -5.855 1.00 0.00 H new ATOM 0 HE22 GLN B 4 15.306 -2.836 -4.781 1.00 0.00 H new ATOM 383 N HIS B 5 10.223 0.912 -8.066 1.00 0.00 N ATOM 384 CA HIS B 5 9.534 2.046 -8.707 1.00 0.00 C ATOM 385 C HIS B 5 8.660 1.635 -9.916 1.00 0.00 C ATOM 386 O HIS B 5 8.721 2.244 -10.988 1.00 0.00 O ATOM 387 CB HIS B 5 10.536 3.172 -9.032 1.00 0.00 C ATOM 388 CG HIS B 5 11.151 3.836 -7.826 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.536 4.779 -7.036 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.438 3.709 -7.377 1.00 0.00 C ATOM 391 CE1 HIS B 5 11.425 5.207 -6.122 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.604 4.582 -6.294 1.00 0.00 N ATOM 0 H HIS B 5 10.050 0.861 -7.062 1.00 0.00 H new ATOM 0 HA HIS B 5 8.819 2.441 -7.986 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.334 2.762 -9.651 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.029 3.930 -9.628 1.00 0.00 H new ATOM 0 HD1 HIS B 5 9.572 5.099 -7.128 1.00 0.00 H new ATOM 0 HD2 HIS B 5 13.192 3.052 -7.785 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.222 5.945 -5.360 1.00 0.00 H new ATOM 400 N LEU B 6 7.852 0.576 -9.762 1.00 0.00 N ATOM 401 CA LEU B 6 6.917 0.127 -10.800 1.00 0.00 C ATOM 402 C LEU B 6 5.712 1.076 -10.859 1.00 0.00 C ATOM 403 O LEU B 6 5.105 1.381 -9.833 1.00 0.00 O ATOM 404 CB LEU B 6 6.460 -1.331 -10.583 1.00 0.00 C ATOM 405 CG LEU B 6 7.507 -2.467 -10.653 1.00 0.00 C ATOM 406 CD1 LEU B 6 8.649 -2.224 -11.645 1.00 0.00 C ATOM 407 CD2 LEU B 6 8.104 -2.742 -9.282 1.00 0.00 C ATOM 0 H LEU B 6 7.829 0.008 -8.915 1.00 0.00 H new ATOM 0 HA LEU B 6 7.441 0.151 -11.755 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.984 -1.383 -9.604 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.690 -1.548 -11.324 1.00 0.00 H new ATOM 0 HG LEU B 6 6.949 -3.330 -11.016 1.00 0.00 H new ATOM 0 HD11 LEU B 6 9.334 -3.072 -11.626 1.00 0.00 H new ATOM 0 HD12 LEU B 6 8.241 -2.110 -12.649 1.00 0.00 H new ATOM 0 HD13 LEU B 6 9.186 -1.317 -11.366 1.00 0.00 H new ATOM 0 HD21 LEU B 6 8.837 -3.545 -9.359 1.00 0.00 H new ATOM 0 HD22 LEU B 6 8.591 -1.841 -8.910 1.00 0.00 H new ATOM 0 HD23 LEU B 6 7.313 -3.038 -8.593 1.00 0.00 H new ATOM 419 N CYS B 7 5.351 1.521 -12.065 1.00 0.00 N ATOM 420 CA CYS B 7 4.279 2.489 -12.323 1.00 0.00 C ATOM 421 C CYS B 7 3.371 2.015 -13.470 1.00 0.00 C ATOM 422 O CYS B 7 3.839 1.375 -14.418 1.00 0.00 O ATOM 423 CB CYS B 7 4.911 3.845 -12.685 1.00 0.00 C ATOM 424 SG CYS B 7 6.118 4.541 -11.518 1.00 0.00 S ATOM 0 H CYS B 7 5.812 1.207 -12.919 1.00 0.00 H new ATOM 0 HA CYS B 7 3.666 2.586 -11.427 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.400 3.741 -13.654 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.106 4.569 -12.810 1.00 0.00 H new ATOM 429 N GLY B 8 2.075 2.345 -13.405 1.00 0.00 N ATOM 430 CA GLY B 8 1.096 2.020 -14.451 1.00 0.00 C ATOM 431 C GLY B 8 1.015 0.517 -14.736 1.00 0.00 C ATOM 432 O GLY B 8 0.889 -0.297 -13.819 1.00 0.00 O ATOM 0 H GLY B 8 1.672 2.851 -12.616 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.113 2.382 -14.149 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.361 2.546 -15.368 1.00 0.00 H new ATOM 436 N SER B 9 1.166 0.138 -16.005 1.00 0.00 N ATOM 437 CA SER B 9 1.194 -1.264 -16.461 1.00 0.00 C ATOM 438 C SER B 9 2.222 -2.136 -15.726 1.00 0.00 C ATOM 439 O SER B 9 1.991 -3.330 -15.555 1.00 0.00 O ATOM 440 CB SER B 9 1.510 -1.315 -17.961 1.00 0.00 C ATOM 441 OG SER B 9 0.591 -0.519 -18.696 1.00 0.00 O ATOM 0 H SER B 9 1.275 0.807 -16.767 1.00 0.00 H new ATOM 0 HA SER B 9 0.205 -1.667 -16.242 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.526 -0.961 -18.136 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.467 -2.346 -18.312 1.00 0.00 H new ATOM 0 HG SER B 9 0.810 -0.563 -19.650 1.00 0.00 H new ATOM 447 N HIS B 10 3.325 -1.559 -15.236 1.00 0.00 N ATOM 448 CA HIS B 10 4.350 -2.288 -14.476 1.00 0.00 C ATOM 449 C HIS B 10 3.908 -2.590 -13.036 1.00 0.00 C ATOM 450 O HIS B 10 4.286 -3.614 -12.468 1.00 0.00 O ATOM 451 CB HIS B 10 5.651 -1.479 -14.461 1.00 0.00 C ATOM 452 CG HIS B 10 6.099 -1.046 -15.829 1.00 0.00 C ATOM 453 ND1 HIS B 10 5.876 0.183 -16.406 1.00 0.00 N ATOM 454 CD2 HIS B 10 6.741 -1.826 -16.751 1.00 0.00 C ATOM 455 CE1 HIS B 10 6.382 0.151 -17.651 1.00 0.00 C ATOM 456 NE2 HIS B 10 6.922 -1.057 -17.910 1.00 0.00 N ATOM 0 H HIS B 10 3.534 -0.568 -15.356 1.00 0.00 H new ATOM 0 HA HIS B 10 4.507 -3.245 -14.973 1.00 0.00 H new ATOM 0 HB2 HIS B 10 5.515 -0.597 -13.835 1.00 0.00 H new ATOM 0 HB3 HIS B 10 6.437 -2.078 -14.002 1.00 0.00 H new ATOM 0 HD1 HIS B 10 5.410 0.977 -15.967 1.00 0.00 H new ATOM 0 HD2 HIS B 10 7.053 -2.851 -16.612 1.00 0.00 H new ATOM 0 HE1 HIS B 10 6.359 0.977 -18.346 1.00 0.00 H new ATOM 464 N LEU B 11 3.092 -1.716 -12.440 1.00 0.00 N ATOM 465 CA LEU B 11 2.523 -1.912 -11.104 1.00 0.00 C ATOM 466 C LEU B 11 1.364 -2.921 -11.156 1.00 0.00 C ATOM 467 O LEU B 11 1.249 -3.787 -10.289 1.00 0.00 O ATOM 468 CB LEU B 11 2.136 -0.526 -10.558 1.00 0.00 C ATOM 469 CG LEU B 11 1.668 -0.486 -9.093 1.00 0.00 C ATOM 470 CD1 LEU B 11 2.579 -1.270 -8.147 1.00 0.00 C ATOM 471 CD2 LEU B 11 1.630 0.972 -8.630 1.00 0.00 C ATOM 0 H LEU B 11 2.804 -0.841 -12.878 1.00 0.00 H new ATOM 0 HA LEU B 11 3.243 -2.353 -10.415 1.00 0.00 H new ATOM 0 HB2 LEU B 11 2.995 0.137 -10.663 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.342 -0.120 -11.184 1.00 0.00 H new ATOM 0 HG LEU B 11 0.683 -0.952 -9.058 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.193 -1.201 -7.130 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.609 -2.315 -8.454 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.585 -0.853 -8.182 1.00 0.00 H new ATOM 0 HD21 LEU B 11 1.300 1.016 -7.592 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.627 1.406 -8.712 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.937 1.534 -9.255 1.00 0.00 H new ATOM 483 N VAL B 12 0.574 -2.878 -12.236 1.00 0.00 N ATOM 484 CA VAL B 12 -0.432 -3.901 -12.580 1.00 0.00 C ATOM 485 C VAL B 12 0.246 -5.262 -12.796 1.00 0.00 C ATOM 486 O VAL B 12 -0.221 -6.274 -12.283 1.00 0.00 O ATOM 487 CB VAL B 12 -1.216 -3.449 -13.835 1.00 0.00 C ATOM 488 CG1 VAL B 12 -2.165 -4.509 -14.404 1.00 0.00 C ATOM 489 CG2 VAL B 12 -2.058 -2.203 -13.525 1.00 0.00 C ATOM 0 H VAL B 12 0.614 -2.116 -12.913 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.138 -4.015 -11.757 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.447 -3.248 -14.581 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.673 -4.109 -15.281 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.595 -5.394 -14.687 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.903 -4.780 -13.649 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.602 -1.900 -14.419 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.767 -2.432 -12.729 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.404 -1.392 -13.206 1.00 0.00 H new ATOM 499 N GLU B 13 1.394 -5.290 -13.481 1.00 0.00 N ATOM 500 CA GLU B 13 2.221 -6.491 -13.684 1.00 0.00 C ATOM 501 C GLU B 13 2.811 -7.045 -12.374 1.00 0.00 C ATOM 502 O GLU B 13 2.817 -8.262 -12.192 1.00 0.00 O ATOM 503 CB GLU B 13 3.303 -6.167 -14.727 1.00 0.00 C ATOM 504 CG GLU B 13 4.332 -7.279 -14.953 1.00 0.00 C ATOM 505 CD GLU B 13 5.213 -6.968 -16.179 1.00 0.00 C ATOM 506 OE1 GLU B 13 6.204 -6.209 -16.044 1.00 0.00 O ATOM 507 OE2 GLU B 13 4.924 -7.482 -17.286 1.00 0.00 O ATOM 0 H GLU B 13 1.786 -4.458 -13.922 1.00 0.00 H new ATOM 0 HA GLU B 13 1.587 -7.295 -14.058 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.817 -5.943 -15.676 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.828 -5.263 -14.417 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.958 -7.387 -14.067 1.00 0.00 H new ATOM 0 HG3 GLU B 13 3.820 -8.230 -15.099 1.00 0.00 H new ATOM 514 N ALA B 14 3.234 -6.196 -11.429 1.00 0.00 N ATOM 515 CA ALA B 14 3.707 -6.657 -10.123 1.00 0.00 C ATOM 516 C ALA B 14 2.568 -7.281 -9.304 1.00 0.00 C ATOM 517 O ALA B 14 2.749 -8.338 -8.694 1.00 0.00 O ATOM 518 CB ALA B 14 4.349 -5.486 -9.371 1.00 0.00 C ATOM 0 H ALA B 14 3.257 -5.183 -11.548 1.00 0.00 H new ATOM 0 HA ALA B 14 4.455 -7.435 -10.275 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.702 -5.828 -8.398 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.190 -5.101 -9.947 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.612 -4.695 -9.232 1.00 0.00 H new ATOM 524 N LEU B 15 1.379 -6.672 -9.331 1.00 0.00 N ATOM 525 CA LEU B 15 0.201 -7.218 -8.657 1.00 0.00 C ATOM 526 C LEU B 15 -0.229 -8.554 -9.285 1.00 0.00 C ATOM 527 O LEU B 15 -0.513 -9.506 -8.563 1.00 0.00 O ATOM 528 CB LEU B 15 -0.960 -6.200 -8.696 1.00 0.00 C ATOM 529 CG LEU B 15 -1.695 -6.000 -7.361 1.00 0.00 C ATOM 530 CD1 LEU B 15 -2.082 -7.305 -6.658 1.00 0.00 C ATOM 531 CD2 LEU B 15 -0.822 -5.172 -6.423 1.00 0.00 C ATOM 0 H LEU B 15 1.208 -5.792 -9.818 1.00 0.00 H new ATOM 0 HA LEU B 15 0.464 -7.408 -7.616 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.568 -5.238 -9.025 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.682 -6.524 -9.446 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.627 -5.487 -7.601 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.596 -7.077 -5.724 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.742 -7.884 -7.304 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.183 -7.884 -6.445 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.341 -5.028 -5.475 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.119 -5.693 -6.246 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.619 -4.202 -6.876 1.00 0.00 H new ATOM 543 N TYR B 16 -0.205 -8.663 -10.617 1.00 0.00 N ATOM 544 CA TYR B 16 -0.478 -9.906 -11.345 1.00 0.00 C ATOM 545 C TYR B 16 0.540 -11.010 -11.019 1.00 0.00 C ATOM 546 O TYR B 16 0.150 -12.163 -10.835 1.00 0.00 O ATOM 547 CB TYR B 16 -0.514 -9.615 -12.851 1.00 0.00 C ATOM 548 CG TYR B 16 -0.714 -10.850 -13.711 1.00 0.00 C ATOM 549 CD1 TYR B 16 -1.991 -11.441 -13.813 1.00 0.00 C ATOM 550 CD2 TYR B 16 0.379 -11.422 -14.391 1.00 0.00 C ATOM 551 CE1 TYR B 16 -2.175 -12.600 -14.594 1.00 0.00 C ATOM 552 CE2 TYR B 16 0.200 -12.578 -15.172 1.00 0.00 C ATOM 553 CZ TYR B 16 -1.075 -13.174 -15.272 1.00 0.00 C ATOM 554 OH TYR B 16 -1.238 -14.293 -16.031 1.00 0.00 O ATOM 0 H TYR B 16 0.008 -7.876 -11.230 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.450 -10.282 -11.024 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.318 -8.908 -13.055 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.418 -9.130 -13.140 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.830 -11.004 -13.291 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.357 -10.972 -14.312 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -3.154 -13.049 -14.674 1.00 0.00 H new ATOM 0 HE2 TYR B 16 1.040 -13.010 -15.696 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.378 -14.549 -16.425 1.00 0.00 H new ATOM 564 N LEU B 17 1.825 -10.673 -10.866 1.00 0.00 N ATOM 565 CA LEU B 17 2.869 -11.637 -10.501 1.00 0.00 C ATOM 566 C LEU B 17 2.693 -12.173 -9.063 1.00 0.00 C ATOM 567 O LEU B 17 3.045 -13.319 -8.790 1.00 0.00 O ATOM 568 CB LEU B 17 4.236 -10.961 -10.727 1.00 0.00 C ATOM 569 CG LEU B 17 5.457 -11.887 -10.573 1.00 0.00 C ATOM 570 CD1 LEU B 17 5.474 -12.997 -11.627 1.00 0.00 C ATOM 571 CD2 LEU B 17 6.742 -11.069 -10.720 1.00 0.00 C ATOM 0 H LEU B 17 2.171 -9.722 -10.992 1.00 0.00 H new ATOM 0 HA LEU B 17 2.797 -12.522 -11.134 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.250 -10.531 -11.728 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.336 -10.134 -10.024 1.00 0.00 H new ATOM 0 HG LEU B 17 5.392 -12.345 -9.586 1.00 0.00 H new ATOM 0 HD11 LEU B 17 6.352 -13.625 -11.480 1.00 0.00 H new ATOM 0 HD12 LEU B 17 4.574 -13.604 -11.531 1.00 0.00 H new ATOM 0 HD13 LEU B 17 5.508 -12.553 -12.622 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.605 -11.725 -10.611 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.764 -10.600 -11.704 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.773 -10.298 -9.950 1.00 0.00 H new ATOM 583 N VAL B 18 2.108 -11.371 -8.163 1.00 0.00 N ATOM 584 CA VAL B 18 1.763 -11.773 -6.785 1.00 0.00 C ATOM 585 C VAL B 18 0.429 -12.537 -6.707 1.00 0.00 C ATOM 586 O VAL B 18 0.344 -13.565 -6.032 1.00 0.00 O ATOM 587 CB VAL B 18 1.742 -10.524 -5.872 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.154 -10.797 -4.482 1.00 0.00 C ATOM 589 CG2 VAL B 18 3.159 -9.998 -5.655 1.00 0.00 C ATOM 0 H VAL B 18 1.855 -10.405 -8.373 1.00 0.00 H new ATOM 0 HA VAL B 18 2.530 -12.465 -6.438 1.00 0.00 H new ATOM 0 HB VAL B 18 1.112 -9.801 -6.389 1.00 0.00 H new ATOM 0 HG11 VAL B 18 1.169 -9.879 -3.894 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.126 -11.146 -4.584 1.00 0.00 H new ATOM 0 HG13 VAL B 18 1.748 -11.560 -3.979 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.126 -9.119 -5.011 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.766 -10.771 -5.184 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.598 -9.727 -6.615 1.00 0.00 H new ATOM 599 N CYS B 19 -0.610 -12.051 -7.387 1.00 0.00 N ATOM 600 CA CYS B 19 -1.998 -12.513 -7.240 1.00 0.00 C ATOM 601 C CYS B 19 -2.446 -13.590 -8.250 1.00 0.00 C ATOM 602 O CYS B 19 -3.390 -14.340 -7.982 1.00 0.00 O ATOM 603 CB CYS B 19 -2.890 -11.269 -7.338 1.00 0.00 C ATOM 604 SG CYS B 19 -4.608 -11.489 -6.814 1.00 0.00 S ATOM 0 H CYS B 19 -0.511 -11.305 -8.075 1.00 0.00 H new ATOM 0 HA CYS B 19 -2.083 -13.016 -6.277 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -2.445 -10.477 -6.735 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -2.887 -10.923 -8.372 1.00 0.00 H new ATOM 609 N GLY B 20 -1.798 -13.678 -9.415 1.00 0.00 N ATOM 610 CA GLY B 20 -2.225 -14.528 -10.531 1.00 0.00 C ATOM 611 C GLY B 20 -3.512 -14.034 -11.210 1.00 0.00 C ATOM 612 O GLY B 20 -3.839 -12.847 -11.198 1.00 0.00 O ATOM 0 H GLY B 20 -0.947 -13.152 -9.613 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -1.426 -14.574 -11.271 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.381 -15.544 -10.167 1.00 0.00 H new ATOM 616 N GLU B 21 -4.262 -14.965 -11.804 1.00 0.00 N ATOM 617 CA GLU B 21 -5.432 -14.683 -12.661 1.00 0.00 C ATOM 618 C GLU B 21 -6.721 -14.297 -11.896 1.00 0.00 C ATOM 619 O GLU B 21 -7.759 -14.054 -12.518 1.00 0.00 O ATOM 620 CB GLU B 21 -5.692 -15.888 -13.585 1.00 0.00 C ATOM 621 CG GLU B 21 -4.525 -16.184 -14.538 1.00 0.00 C ATOM 622 CD GLU B 21 -4.866 -17.353 -15.485 1.00 0.00 C ATOM 623 OE1 GLU B 21 -4.617 -18.531 -15.122 1.00 0.00 O ATOM 624 OE2 GLU B 21 -5.378 -17.106 -16.603 1.00 0.00 O ATOM 0 H GLU B 21 -4.074 -15.963 -11.704 1.00 0.00 H new ATOM 0 HA GLU B 21 -5.175 -13.797 -13.242 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -5.887 -16.770 -12.975 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -6.592 -15.701 -14.171 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -4.294 -15.294 -15.123 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -3.633 -16.427 -13.961 1.00 0.00 H new ATOM 631 N ARG B 22 -6.687 -14.225 -10.556 1.00 0.00 N ATOM 632 CA ARG B 22 -7.877 -13.964 -9.717 1.00 0.00 C ATOM 633 C ARG B 22 -8.373 -12.506 -9.733 1.00 0.00 C ATOM 634 O ARG B 22 -9.475 -12.240 -9.246 1.00 0.00 O ATOM 635 CB ARG B 22 -7.639 -14.430 -8.268 1.00 0.00 C ATOM 636 CG ARG B 22 -7.201 -15.904 -8.167 1.00 0.00 C ATOM 637 CD ARG B 22 -7.476 -16.497 -6.779 1.00 0.00 C ATOM 638 NE ARG B 22 -6.921 -15.674 -5.688 1.00 0.00 N ATOM 639 CZ ARG B 22 -5.798 -15.834 -5.016 1.00 0.00 C ATOM 640 NH1 ARG B 22 -4.934 -16.774 -5.277 1.00 0.00 N ATOM 641 NH2 ARG B 22 -5.557 -15.016 -4.039 1.00 0.00 N ATOM 0 H ARG B 22 -5.830 -14.346 -10.017 1.00 0.00 H new ATOM 0 HA ARG B 22 -8.675 -14.550 -10.172 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -6.876 -13.799 -7.811 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -8.555 -14.290 -7.693 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -7.727 -16.490 -8.921 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -6.137 -15.981 -8.389 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -8.552 -16.600 -6.639 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -7.050 -17.499 -6.726 1.00 0.00 H new ATOM 0 HE ARG B 22 -7.485 -14.869 -5.415 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -5.111 -17.433 -6.035 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -4.081 -16.850 -4.723 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -6.226 -14.280 -3.813 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.698 -15.109 -3.496 1.00 0.00 H new ATOM 655 N GLY B 23 -7.592 -11.579 -10.288 1.00 0.00 N ATOM 656 CA GLY B 23 -7.877 -10.139 -10.306 1.00 0.00 C ATOM 657 C GLY B 23 -7.529 -9.426 -8.992 1.00 0.00 C ATOM 658 O GLY B 23 -7.338 -10.054 -7.948 1.00 0.00 O ATOM 0 H GLY B 23 -6.715 -11.814 -10.753 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -7.318 -9.677 -11.119 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -8.935 -9.989 -10.521 1.00 0.00 H new ATOM 662 N PHE B 24 -7.406 -8.101 -9.054 1.00 0.00 N ATOM 663 CA PHE B 24 -6.917 -7.267 -7.951 1.00 0.00 C ATOM 664 C PHE B 24 -7.426 -5.817 -8.020 1.00 0.00 C ATOM 665 O PHE B 24 -7.778 -5.299 -9.082 1.00 0.00 O ATOM 666 CB PHE B 24 -5.383 -7.327 -7.902 1.00 0.00 C ATOM 667 CG PHE B 24 -4.688 -7.196 -9.243 1.00 0.00 C ATOM 668 CD1 PHE B 24 -4.468 -5.927 -9.809 1.00 0.00 C ATOM 669 CD2 PHE B 24 -4.290 -8.351 -9.943 1.00 0.00 C ATOM 670 CE1 PHE B 24 -3.857 -5.809 -11.065 1.00 0.00 C ATOM 671 CE2 PHE B 24 -3.686 -8.236 -11.206 1.00 0.00 C ATOM 672 CZ PHE B 24 -3.464 -6.966 -11.761 1.00 0.00 C ATOM 0 H PHE B 24 -7.647 -7.564 -9.887 1.00 0.00 H new ATOM 0 HA PHE B 24 -7.322 -7.673 -7.024 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.025 -6.533 -7.246 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.087 -8.273 -7.448 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.771 -5.040 -9.273 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.449 -9.327 -9.508 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.689 -4.833 -11.497 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.393 -9.123 -11.749 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.989 -6.877 -12.727 1.00 0.00 H new ATOM 682 N PHE B 25 -7.445 -5.151 -6.866 1.00 0.00 N ATOM 683 CA PHE B 25 -8.072 -3.850 -6.614 1.00 0.00 C ATOM 684 C PHE B 25 -7.129 -2.650 -6.860 1.00 0.00 C ATOM 685 O PHE B 25 -7.109 -1.688 -6.088 1.00 0.00 O ATOM 686 CB PHE B 25 -8.711 -3.876 -5.211 1.00 0.00 C ATOM 687 CG PHE B 25 -9.566 -5.109 -4.941 1.00 0.00 C ATOM 688 CD1 PHE B 25 -10.718 -5.355 -5.717 1.00 0.00 C ATOM 689 CD2 PHE B 25 -9.181 -6.041 -3.957 1.00 0.00 C ATOM 690 CE1 PHE B 25 -11.466 -6.528 -5.521 1.00 0.00 C ATOM 691 CE2 PHE B 25 -9.927 -7.219 -3.764 1.00 0.00 C ATOM 692 CZ PHE B 25 -11.069 -7.464 -4.547 1.00 0.00 C ATOM 0 H PHE B 25 -6.996 -5.526 -6.030 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.862 -3.688 -7.348 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.921 -3.824 -4.462 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -9.327 -2.985 -5.087 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -11.026 -4.639 -6.465 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.310 -5.851 -3.348 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.347 -6.712 -6.118 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.622 -7.935 -3.015 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.641 -8.369 -4.402 1.00 0.00 H new ATOM 702 N TYR B 26 -6.335 -2.707 -7.936 1.00 0.00 N ATOM 703 CA TYR B 26 -5.507 -1.589 -8.415 1.00 0.00 C ATOM 704 C TYR B 26 -6.362 -0.354 -8.770 1.00 0.00 C ATOM 705 O TYR B 26 -7.527 -0.488 -9.160 1.00 0.00 O ATOM 706 CB TYR B 26 -4.680 -2.066 -9.620 1.00 0.00 C ATOM 707 CG TYR B 26 -3.896 -0.983 -10.340 1.00 0.00 C ATOM 708 CD1 TYR B 26 -2.605 -0.632 -9.903 1.00 0.00 C ATOM 709 CD2 TYR B 26 -4.474 -0.313 -11.439 1.00 0.00 C ATOM 710 CE1 TYR B 26 -1.899 0.399 -10.553 1.00 0.00 C ATOM 711 CE2 TYR B 26 -3.774 0.724 -12.084 1.00 0.00 C ATOM 712 CZ TYR B 26 -2.484 1.087 -11.638 1.00 0.00 C ATOM 713 OH TYR B 26 -1.797 2.089 -12.254 1.00 0.00 O ATOM 0 H TYR B 26 -6.247 -3.546 -8.510 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.835 -1.276 -7.616 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.982 -2.831 -9.280 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.351 -2.541 -10.335 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.156 -1.153 -9.070 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -5.456 -0.597 -11.786 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.906 0.664 -10.220 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.223 1.241 -12.919 1.00 0.00 H new ATOM 0 HH TYR B 26 -2.340 2.458 -12.982 1.00 0.00 H new