USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 75:sc= 0.422 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.596 K(o=1.4,f=-2.2!) USER MOD Set 1.3: B 3 ASN : amide:sc= 0.421 X(o=1.4,f=1.4) USER MOD Single : A 5 GLN : amide:sc= -0.115 X(o=-0.12,f=-0.55) USER MOD Single : A 8 THR OG1 : rot -38:sc= 0.159 USER MOD Single : A 9 SER OG : rot -49:sc= 0.832 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0816 K(o=-0.082,f=-1.2) USER MOD Single : B 1 PHE N :NH3+ -107:sc= 0.00562 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.728 K(o=0.73,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.232 K(o=-0.23,f=-0.92) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.978 -1.204 -4.309 1.00 0.00 N ATOM 11 CA ILE A 2 -0.350 0.114 -4.544 1.00 0.00 C ATOM 12 C ILE A 2 -1.143 1.289 -3.939 1.00 0.00 C ATOM 13 O ILE A 2 -0.565 2.266 -3.452 1.00 0.00 O ATOM 14 CB ILE A 2 -0.125 0.291 -6.060 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.882 1.428 -6.318 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.431 0.440 -6.857 1.00 0.00 C ATOM 17 CD1 ILE A 2 1.140 1.679 -7.803 1.00 0.00 C ATOM 0 HA ILE A 2 0.608 0.131 -4.024 1.00 0.00 H new ATOM 0 HB ILE A 2 0.313 -0.632 -6.440 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.510 2.345 -5.861 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.825 1.187 -5.828 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.200 0.561 -7.915 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -2.045 -0.450 -6.719 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.976 1.315 -6.503 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.858 2.492 -7.915 1.00 0.00 H new ATOM 0 HD12 ILE A 2 1.541 0.775 -8.261 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.205 1.950 -8.294 1.00 0.00 H new ATOM 29 N VAL A 3 -2.474 1.179 -3.933 1.00 0.00 N ATOM 30 CA VAL A 3 -3.380 2.116 -3.250 1.00 0.00 C ATOM 31 C VAL A 3 -3.118 2.101 -1.742 1.00 0.00 C ATOM 32 O VAL A 3 -2.871 1.056 -1.140 1.00 0.00 O ATOM 33 CB VAL A 3 -4.852 1.825 -3.612 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.881 2.494 -2.691 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.109 2.351 -5.028 1.00 0.00 C ATOM 0 H VAL A 3 -2.965 0.423 -4.411 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.178 3.129 -3.598 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.980 0.747 -3.512 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.887 2.234 -3.020 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.733 2.148 -1.668 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.755 3.576 -2.730 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.145 2.156 -5.306 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.921 3.424 -5.057 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.444 1.847 -5.730 1.00 0.00 H new ATOM 45 N GLU A 4 -3.126 3.297 -1.153 1.00 0.00 N ATOM 46 CA GLU A 4 -2.678 3.589 0.224 1.00 0.00 C ATOM 47 C GLU A 4 -1.208 3.222 0.544 1.00 0.00 C ATOM 48 O GLU A 4 -0.800 3.279 1.707 1.00 0.00 O ATOM 49 CB GLU A 4 -3.691 3.076 1.273 1.00 0.00 C ATOM 50 CG GLU A 4 -5.070 3.735 1.137 1.00 0.00 C ATOM 51 CD GLU A 4 -6.026 3.245 2.243 1.00 0.00 C ATOM 52 OE1 GLU A 4 -6.714 2.213 2.047 1.00 0.00 O ATOM 53 OE2 GLU A 4 -6.104 3.893 3.316 1.00 0.00 O1- ATOM 0 H GLU A 4 -3.458 4.131 -1.638 1.00 0.00 H new ATOM 0 HA GLU A 4 -2.665 4.677 0.291 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.797 1.996 1.171 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.300 3.265 2.273 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.967 4.819 1.194 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.492 3.506 0.158 1.00 0.00 H new ATOM 60 N GLN A 5 -0.381 2.934 -0.471 1.00 0.00 N ATOM 61 CA GLN A 5 1.088 2.919 -0.367 1.00 0.00 C ATOM 62 C GLN A 5 1.686 4.167 -1.031 1.00 0.00 C ATOM 63 O GLN A 5 2.301 4.989 -0.348 1.00 0.00 O ATOM 64 CB GLN A 5 1.671 1.605 -0.925 1.00 0.00 C ATOM 65 CG GLN A 5 1.295 0.374 -0.081 1.00 0.00 C ATOM 66 CD GLN A 5 1.892 0.355 1.330 1.00 0.00 C ATOM 67 OE1 GLN A 5 2.833 1.062 1.672 1.00 0.00 O ATOM 68 NE2 GLN A 5 1.382 -0.482 2.210 1.00 0.00 N ATOM 0 H GLN A 5 -0.719 2.701 -1.405 1.00 0.00 H new ATOM 0 HA GLN A 5 1.368 2.954 0.686 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.316 1.461 -1.946 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.757 1.687 -0.974 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.209 0.324 -0.001 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.618 -0.523 -0.609 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.599 -1.081 1.950 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.771 -0.531 3.152 1.00 0.00 H new ATOM 77 N CYS A 6 1.425 4.394 -2.324 1.00 0.00 N ATOM 78 CA CYS A 6 1.904 5.609 -3.009 1.00 0.00 C ATOM 79 C CYS A 6 1.035 6.859 -2.722 1.00 0.00 C ATOM 80 O CYS A 6 1.464 7.995 -2.919 1.00 0.00 O ATOM 81 CB CYS A 6 2.143 5.340 -4.500 1.00 0.00 C ATOM 82 SG CYS A 6 3.097 6.656 -5.317 1.00 0.00 S ATOM 0 H CYS A 6 0.889 3.760 -2.917 1.00 0.00 H new ATOM 0 HA CYS A 6 2.873 5.864 -2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.671 4.393 -4.612 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.182 5.231 -5.002 1.00 0.00 H new ATOM 87 N CYS A 7 -0.158 6.681 -2.138 1.00 0.00 N ATOM 88 CA CYS A 7 -0.978 7.801 -1.654 1.00 0.00 C ATOM 89 C CYS A 7 -0.383 8.485 -0.395 1.00 0.00 C ATOM 90 O CYS A 7 -0.798 9.587 -0.033 1.00 0.00 O ATOM 91 CB CYS A 7 -2.407 7.294 -1.406 1.00 0.00 C ATOM 92 SG CYS A 7 -3.691 8.576 -1.411 1.00 0.00 S ATOM 0 H CYS A 7 -0.580 5.764 -1.988 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.991 8.576 -2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.651 6.555 -2.169 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.432 6.781 -0.445 1.00 0.00 H new ATOM 97 N THR A 8 0.583 7.838 0.276 1.00 0.00 N ATOM 98 CA THR A 8 1.215 8.298 1.534 1.00 0.00 C ATOM 99 C THR A 8 2.756 8.318 1.504 1.00 0.00 C ATOM 100 O THR A 8 3.394 8.765 2.460 1.00 0.00 O ATOM 101 CB THR A 8 0.668 7.469 2.706 1.00 0.00 C ATOM 102 OG1 THR A 8 0.945 8.067 3.956 1.00 0.00 O ATOM 103 CG2 THR A 8 1.179 6.031 2.722 1.00 0.00 C ATOM 0 H THR A 8 0.962 6.949 -0.049 1.00 0.00 H new ATOM 0 HA THR A 8 0.944 9.345 1.667 1.00 0.00 H new ATOM 0 HB THR A 8 -0.410 7.444 2.545 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.837 8.473 3.934 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.753 5.503 3.575 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.883 5.529 1.801 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.266 6.032 2.802 1.00 0.00 H new ATOM 111 N SER A 9 3.363 7.844 0.413 1.00 0.00 N ATOM 112 CA SER A 9 4.808 7.899 0.140 1.00 0.00 C ATOM 113 C SER A 9 5.084 8.091 -1.359 1.00 0.00 C ATOM 114 O SER A 9 4.241 7.776 -2.196 1.00 0.00 O ATOM 115 CB SER A 9 5.508 6.639 0.672 1.00 0.00 C ATOM 116 OG SER A 9 5.105 5.466 -0.016 1.00 0.00 O ATOM 0 H SER A 9 2.842 7.392 -0.338 1.00 0.00 H new ATOM 0 HA SER A 9 5.217 8.763 0.664 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.587 6.759 0.578 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.291 6.527 1.734 1.00 0.00 H new ATOM 0 HG SER A 9 4.126 5.429 -0.055 1.00 0.00 H new ATOM 122 N ILE A 10 6.257 8.606 -1.733 1.00 0.00 N ATOM 123 CA ILE A 10 6.607 8.821 -3.149 1.00 0.00 C ATOM 124 C ILE A 10 6.897 7.485 -3.854 1.00 0.00 C ATOM 125 O ILE A 10 7.612 6.634 -3.318 1.00 0.00 O ATOM 126 CB ILE A 10 7.770 9.834 -3.274 1.00 0.00 C ATOM 127 CG1 ILE A 10 7.275 11.214 -2.787 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.300 9.919 -4.716 1.00 0.00 C ATOM 129 CD1 ILE A 10 8.272 12.372 -2.903 1.00 0.00 C ATOM 0 H ILE A 10 6.986 8.884 -1.077 1.00 0.00 H new ATOM 0 HA ILE A 10 5.751 9.259 -3.662 1.00 0.00 H new ATOM 0 HB ILE A 10 8.602 9.498 -2.655 1.00 0.00 H new ATOM 0 HG12 ILE A 10 6.380 11.475 -3.351 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.978 11.122 -1.742 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.116 10.641 -4.762 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.664 8.940 -5.028 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.497 10.237 -5.381 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.812 13.287 -2.531 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.161 12.147 -2.313 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.554 12.506 -3.947 1.00 0.00 H new ATOM 141 N CYS A 11 6.398 7.336 -5.087 1.00 0.00 N ATOM 142 CA CYS A 11 6.784 6.272 -6.016 1.00 0.00 C ATOM 143 C CYS A 11 7.245 6.841 -7.374 1.00 0.00 C ATOM 144 O CYS A 11 6.702 7.829 -7.877 1.00 0.00 O ATOM 145 CB CYS A 11 5.667 5.221 -6.151 1.00 0.00 C ATOM 146 SG CYS A 11 4.081 5.761 -6.857 1.00 0.00 S ATOM 0 H CYS A 11 5.698 7.969 -5.474 1.00 0.00 H new ATOM 0 HA CYS A 11 7.648 5.755 -5.599 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.047 4.404 -6.765 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.471 4.810 -5.160 1.00 0.00 H new ATOM 151 N SER A 12 8.262 6.206 -7.963 1.00 0.00 N ATOM 152 CA SER A 12 8.837 6.539 -9.276 1.00 0.00 C ATOM 153 C SER A 12 8.224 5.670 -10.379 1.00 0.00 C ATOM 154 O SER A 12 7.750 4.567 -10.104 1.00 0.00 O ATOM 155 CB SER A 12 10.364 6.351 -9.273 1.00 0.00 C ATOM 156 OG SER A 12 10.980 6.939 -8.137 1.00 0.00 O ATOM 0 H SER A 12 8.729 5.413 -7.523 1.00 0.00 H new ATOM 0 HA SER A 12 8.606 7.586 -9.475 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.596 5.286 -9.298 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.783 6.790 -10.178 1.00 0.00 H new ATOM 0 HG SER A 12 10.815 6.380 -7.349 1.00 0.00 H new ATOM 162 N LEU A 13 8.308 6.089 -11.646 1.00 0.00 N ATOM 163 CA LEU A 13 7.800 5.302 -12.780 1.00 0.00 C ATOM 164 C LEU A 13 8.442 3.902 -12.890 1.00 0.00 C ATOM 165 O LEU A 13 7.775 2.938 -13.258 1.00 0.00 O ATOM 166 CB LEU A 13 7.907 6.116 -14.082 1.00 0.00 C ATOM 167 CG LEU A 13 9.297 6.257 -14.732 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.138 6.859 -16.127 1.00 0.00 C ATOM 169 CD2 LEU A 13 10.236 7.165 -13.936 1.00 0.00 C ATOM 0 H LEU A 13 8.728 6.979 -11.916 1.00 0.00 H new ATOM 0 HA LEU A 13 6.745 5.102 -12.594 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.239 5.663 -14.815 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.528 7.118 -13.882 1.00 0.00 H new ATOM 0 HG LEU A 13 9.734 5.259 -14.764 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.118 6.962 -16.593 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.513 6.206 -16.736 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.669 7.840 -16.049 1.00 0.00 H new ATOM 0 HD21 LEU A 13 11.199 7.226 -14.442 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.802 8.162 -13.862 1.00 0.00 H new ATOM 0 HD23 LEU A 13 10.377 6.755 -12.936 1.00 0.00 H new ATOM 181 N TYR A 14 9.705 3.774 -12.474 1.00 0.00 N ATOM 182 CA TYR A 14 10.436 2.502 -12.400 1.00 0.00 C ATOM 183 C TYR A 14 9.892 1.546 -11.319 1.00 0.00 C ATOM 184 O TYR A 14 10.044 0.329 -11.427 1.00 0.00 O ATOM 185 CB TYR A 14 11.913 2.810 -12.124 1.00 0.00 C ATOM 186 CG TYR A 14 12.528 3.862 -13.033 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.546 3.670 -14.429 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.057 5.046 -12.481 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.098 4.654 -15.273 1.00 0.00 C ATOM 190 CE2 TYR A 14 13.612 6.030 -13.321 1.00 0.00 C ATOM 191 CZ TYR A 14 13.636 5.836 -14.720 1.00 0.00 C ATOM 192 OH TYR A 14 14.172 6.795 -15.525 1.00 0.00 O ATOM 0 H TYR A 14 10.264 4.572 -12.171 1.00 0.00 H new ATOM 0 HA TYR A 14 10.307 1.989 -13.353 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.013 3.141 -11.090 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.486 1.888 -12.221 1.00 0.00 H new ATOM 0 HD1 TYR A 14 12.135 2.766 -14.853 1.00 0.00 H new ATOM 0 HD2 TYR A 14 13.037 5.199 -11.412 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.109 4.504 -16.342 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.020 6.935 -12.895 1.00 0.00 H new ATOM 0 HH TYR A 14 14.494 7.540 -14.976 1.00 0.00 H new ATOM 202 N GLN A 15 9.244 2.091 -10.283 1.00 0.00 N ATOM 203 CA GLN A 15 8.578 1.333 -9.216 1.00 0.00 C ATOM 204 C GLN A 15 7.158 0.929 -9.626 1.00 0.00 C ATOM 205 O GLN A 15 6.749 -0.197 -9.357 1.00 0.00 O ATOM 206 CB GLN A 15 8.555 2.155 -7.916 1.00 0.00 C ATOM 207 CG GLN A 15 9.955 2.539 -7.424 1.00 0.00 C ATOM 208 CD GLN A 15 9.846 3.378 -6.161 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.921 4.598 -6.194 1.00 0.00 O ATOM 210 NE2 GLN A 15 9.588 2.772 -5.023 1.00 0.00 N ATOM 0 H GLN A 15 9.166 3.101 -10.160 1.00 0.00 H new ATOM 0 HA GLN A 15 9.145 0.419 -9.043 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.971 3.061 -8.076 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.048 1.582 -7.140 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.539 1.641 -7.225 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.482 3.097 -8.198 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.524 1.755 -4.990 1.00 0.00 H new ATOM 0 HE22 GLN A 15 9.451 3.319 -4.173 1.00 0.00 H new ATOM 219 N LEU A 16 6.429 1.799 -10.341 1.00 0.00 N ATOM 220 CA LEU A 16 5.103 1.497 -10.909 1.00 0.00 C ATOM 221 C LEU A 16 5.107 0.230 -11.793 1.00 0.00 C ATOM 222 O LEU A 16 4.142 -0.536 -11.784 1.00 0.00 O ATOM 223 CB LEU A 16 4.602 2.692 -11.726 1.00 0.00 C ATOM 224 CG LEU A 16 4.331 3.996 -10.957 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.794 5.051 -11.921 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.311 3.826 -9.836 1.00 0.00 C ATOM 0 H LEU A 16 6.747 2.746 -10.545 1.00 0.00 H new ATOM 0 HA LEU A 16 4.433 1.305 -10.071 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.336 2.903 -12.504 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.681 2.397 -12.229 1.00 0.00 H new ATOM 0 HG LEU A 16 5.279 4.297 -10.512 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.601 5.976 -11.378 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.529 5.237 -12.704 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.867 4.695 -12.371 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.163 4.781 -9.331 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.364 3.486 -10.254 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.676 3.090 -9.120 1.00 0.00 H new ATOM 238 N GLU A 17 6.212 -0.039 -12.498 1.00 0.00 N ATOM 239 CA GLU A 17 6.404 -1.258 -13.302 1.00 0.00 C ATOM 240 C GLU A 17 6.332 -2.568 -12.490 1.00 0.00 C ATOM 241 O GLU A 17 5.977 -3.613 -13.040 1.00 0.00 O ATOM 242 CB GLU A 17 7.749 -1.199 -14.045 1.00 0.00 C ATOM 243 CG GLU A 17 7.765 -0.182 -15.192 1.00 0.00 C ATOM 244 CD GLU A 17 9.102 -0.252 -15.956 1.00 0.00 C ATOM 245 OE1 GLU A 17 9.222 -1.075 -16.897 1.00 0.00 O ATOM 246 OE2 GLU A 17 10.048 0.500 -15.614 1.00 0.00 O1- ATOM 0 H GLU A 17 7.012 0.592 -12.528 1.00 0.00 H new ATOM 0 HA GLU A 17 5.571 -1.278 -14.005 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.537 -0.948 -13.335 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.980 -2.187 -14.442 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.939 -0.381 -15.874 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.617 0.823 -14.797 1.00 0.00 H new ATOM 253 N ASN A 18 6.613 -2.531 -11.181 1.00 0.00 N ATOM 254 CA ASN A 18 6.508 -3.699 -10.294 1.00 0.00 C ATOM 255 C ASN A 18 5.048 -4.035 -9.925 1.00 0.00 C ATOM 256 O ASN A 18 4.755 -5.167 -9.533 1.00 0.00 O ATOM 257 CB ASN A 18 7.345 -3.450 -9.025 1.00 0.00 C ATOM 258 CG ASN A 18 8.838 -3.280 -9.273 1.00 0.00 C ATOM 259 OD1 ASN A 18 9.396 -3.680 -10.285 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.547 -2.701 -8.329 1.00 0.00 N ATOM 0 H ASN A 18 6.922 -1.684 -10.703 1.00 0.00 H new ATOM 0 HA ASN A 18 6.896 -4.564 -10.832 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.969 -2.556 -8.527 1.00 0.00 H new ATOM 0 HB3 ASN A 18 7.197 -4.284 -8.339 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.554 -2.588 -8.444 1.00 0.00 H new ATOM 0 HD22 ASN A 18 9.090 -2.364 -7.482 1.00 0.00 H new ATOM 267 N TYR A 19 4.135 -3.066 -10.050 1.00 0.00 N ATOM 268 CA TYR A 19 2.712 -3.208 -9.718 1.00 0.00 C ATOM 269 C TYR A 19 1.843 -3.583 -10.931 1.00 0.00 C ATOM 270 O TYR A 19 0.871 -4.327 -10.783 1.00 0.00 O ATOM 271 CB TYR A 19 2.206 -1.901 -9.107 1.00 0.00 C ATOM 272 CG TYR A 19 2.892 -1.483 -7.821 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.449 -1.999 -6.588 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.904 -0.506 -7.849 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.963 -1.484 -5.382 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.448 -0.016 -6.650 1.00 0.00 C ATOM 277 CZ TYR A 19 3.976 -0.499 -5.410 1.00 0.00 C ATOM 278 OH TYR A 19 4.477 0.011 -4.251 1.00 0.00 O ATOM 0 H TYR A 19 4.371 -2.135 -10.394 1.00 0.00 H new ATOM 0 HA TYR A 19 2.627 -4.028 -9.005 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.328 -1.104 -9.841 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.137 -1.998 -8.915 1.00 0.00 H new ATOM 0 HD1 TYR A 19 1.714 -2.790 -6.567 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.264 -0.131 -8.796 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.583 -1.842 -4.436 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.228 0.731 -6.677 1.00 0.00 H new ATOM 0 HH TYR A 19 5.166 0.676 -4.457 1.00 0.00 H new ATOM 288 N CYS A 20 2.176 -3.082 -12.127 1.00 0.00 N ATOM 289 CA CYS A 20 1.363 -3.277 -13.338 1.00 0.00 C ATOM 290 C CYS A 20 1.377 -4.724 -13.872 1.00 0.00 C ATOM 291 O CYS A 20 0.400 -5.181 -14.470 1.00 0.00 O ATOM 292 CB CYS A 20 1.846 -2.293 -14.410 1.00 0.00 C ATOM 293 SG CYS A 20 3.424 -2.708 -15.196 1.00 0.00 S ATOM 0 H CYS A 20 3.018 -2.529 -12.284 1.00 0.00 H new ATOM 0 HA CYS A 20 0.323 -3.083 -13.074 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.082 -2.223 -15.184 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.934 -1.305 -13.958 1.00 0.00 H new ATOM 298 N ASN A 21 2.483 -5.439 -13.646 1.00 0.00 N ATOM 299 CA ASN A 21 2.718 -6.821 -14.078 1.00 0.00 C ATOM 300 C ASN A 21 3.440 -7.637 -12.988 1.00 0.00 C ATOM 301 O ASN A 21 4.528 -7.266 -12.527 1.00 0.00 O ATOM 302 CB ASN A 21 3.499 -6.788 -15.408 1.00 0.00 C ATOM 303 CG ASN A 21 3.732 -8.163 -16.022 1.00 0.00 C ATOM 304 OD1 ASN A 21 3.274 -9.191 -15.540 1.00 0.00 O ATOM 305 ND2 ASN A 21 4.454 -8.227 -17.118 1.00 0.00 N ATOM 0 H ASN A 21 3.276 -5.053 -13.133 1.00 0.00 H new ATOM 0 HA ASN A 21 1.767 -7.328 -14.241 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.955 -6.170 -16.122 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.463 -6.308 -15.240 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.629 -9.129 -17.561 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.839 -7.375 -17.526 1.00 0.00 H new ATOM 313 N PHE B 1 7.505 12.290 -16.916 1.00 0.00 N ATOM 314 CA PHE B 1 7.167 11.924 -15.540 1.00 0.00 C ATOM 315 C PHE B 1 7.924 12.786 -14.513 1.00 0.00 C ATOM 316 O PHE B 1 9.100 13.108 -14.709 1.00 0.00 O ATOM 317 CB PHE B 1 7.476 10.433 -15.326 1.00 0.00 C ATOM 318 CG PHE B 1 6.883 9.827 -14.065 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.580 9.891 -12.842 1.00 0.00 C ATOM 320 CD2 PHE B 1 5.643 9.162 -14.124 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.035 9.299 -11.688 1.00 0.00 C ATOM 322 CE2 PHE B 1 5.112 8.553 -12.973 1.00 0.00 C ATOM 323 CZ PHE B 1 5.806 8.623 -11.753 1.00 0.00 C ATOM 0 H1 PHE B 1 6.706 12.798 -17.346 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.345 12.903 -16.916 1.00 0.00 H new ATOM 0 H3 PHE B 1 7.704 11.430 -17.465 1.00 0.00 H new ATOM 0 HA PHE B 1 6.104 12.108 -15.386 1.00 0.00 H new ATOM 0 HB2 PHE B 1 7.108 9.874 -16.187 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.558 10.302 -15.300 1.00 0.00 H new ATOM 0 HD1 PHE B 1 8.534 10.395 -12.790 1.00 0.00 H new ATOM 0 HD2 PHE B 1 5.098 9.120 -15.056 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.564 9.365 -10.749 1.00 0.00 H new ATOM 0 HE2 PHE B 1 4.169 8.030 -13.027 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.396 8.159 -10.869 1.00 0.00 H new ATOM 333 N VAL B 2 7.270 13.105 -13.390 1.00 0.00 N ATOM 334 CA VAL B 2 7.892 13.689 -12.187 1.00 0.00 C ATOM 335 C VAL B 2 7.368 12.992 -10.929 1.00 0.00 C ATOM 336 O VAL B 2 6.163 12.748 -10.800 1.00 0.00 O ATOM 337 CB VAL B 2 7.709 15.221 -12.087 1.00 0.00 C ATOM 338 CG1 VAL B 2 8.502 15.954 -13.175 1.00 0.00 C ATOM 339 CG2 VAL B 2 6.250 15.691 -12.162 1.00 0.00 C ATOM 0 H VAL B 2 6.265 12.962 -13.286 1.00 0.00 H new ATOM 0 HA VAL B 2 8.965 13.519 -12.273 1.00 0.00 H new ATOM 0 HB VAL B 2 8.088 15.470 -11.096 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.350 17.029 -13.074 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.563 15.726 -13.068 1.00 0.00 H new ATOM 0 HG13 VAL B 2 8.158 15.629 -14.157 1.00 0.00 H new ATOM 0 HG21 VAL B 2 6.213 16.778 -12.084 1.00 0.00 H new ATOM 0 HG22 VAL B 2 5.816 15.381 -13.113 1.00 0.00 H new ATOM 0 HG23 VAL B 2 5.683 15.249 -11.343 1.00 0.00 H new ATOM 349 N ASN B 3 8.268 12.663 -9.997 1.00 0.00 N ATOM 350 CA ASN B 3 7.911 11.961 -8.761 1.00 0.00 C ATOM 351 C ASN B 3 6.943 12.765 -7.887 1.00 0.00 C ATOM 352 O ASN B 3 7.075 13.981 -7.725 1.00 0.00 O ATOM 353 CB ASN B 3 9.157 11.610 -7.939 1.00 0.00 C ATOM 354 CG ASN B 3 9.912 10.391 -8.448 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.786 9.959 -9.585 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.716 9.784 -7.612 1.00 0.00 N ATOM 0 H ASN B 3 9.262 12.875 -10.078 1.00 0.00 H new ATOM 0 HA ASN B 3 7.409 11.045 -9.072 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.831 12.467 -7.936 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.860 11.435 -6.905 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.232 8.957 -7.911 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.826 10.139 -6.662 1.00 0.00 H new ATOM 363 N GLN B 4 5.992 12.045 -7.295 1.00 0.00 N ATOM 364 CA GLN B 4 4.951 12.558 -6.417 1.00 0.00 C ATOM 365 C GLN B 4 4.274 11.393 -5.678 1.00 0.00 C ATOM 366 O GLN B 4 4.386 10.225 -6.059 1.00 0.00 O ATOM 367 CB GLN B 4 3.935 13.379 -7.243 1.00 0.00 C ATOM 368 CG GLN B 4 3.190 12.569 -8.318 1.00 0.00 C ATOM 369 CD GLN B 4 2.639 13.464 -9.425 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.527 13.973 -9.357 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.396 13.703 -10.476 1.00 0.00 N ATOM 0 H GLN B 4 5.927 11.035 -7.424 1.00 0.00 H new ATOM 0 HA GLN B 4 5.387 13.219 -5.668 1.00 0.00 H new ATOM 0 HB2 GLN B 4 3.204 13.819 -6.564 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.459 14.204 -7.725 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.866 11.831 -8.750 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.371 12.018 -7.855 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.324 13.284 -10.542 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.055 14.307 -11.224 1.00 0.00 H new ATOM 380 N HIS B 5 3.539 11.736 -4.628 1.00 0.00 N ATOM 381 CA HIS B 5 2.605 10.850 -3.916 1.00 0.00 C ATOM 382 C HIS B 5 1.342 10.580 -4.766 1.00 0.00 C ATOM 383 O HIS B 5 0.277 11.162 -4.534 1.00 0.00 O ATOM 384 CB HIS B 5 2.241 11.462 -2.553 1.00 0.00 C ATOM 385 CG HIS B 5 3.391 11.726 -1.609 1.00 0.00 C ATOM 386 ND1 HIS B 5 3.589 11.089 -0.381 1.00 0.00 N ATOM 387 CD2 HIS B 5 4.336 12.702 -1.751 1.00 0.00 C ATOM 388 CE1 HIS B 5 4.650 11.691 0.184 1.00 0.00 C ATOM 389 NE2 HIS B 5 5.112 12.668 -0.613 1.00 0.00 N ATOM 0 H HIS B 5 3.573 12.673 -4.228 1.00 0.00 H new ATOM 0 HA HIS B 5 3.092 9.890 -3.745 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.720 12.403 -2.729 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.536 10.795 -2.056 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.452 13.370 -2.592 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.071 11.426 1.143 1.00 0.00 H new ATOM 0 HE2 HIS B 5 5.902 13.280 -0.411 1.00 0.00 H new ATOM 397 N LEU B 6 1.468 9.747 -5.802 1.00 0.00 N ATOM 398 CA LEU B 6 0.375 9.397 -6.724 1.00 0.00 C ATOM 399 C LEU B 6 -0.768 8.662 -6.001 1.00 0.00 C ATOM 400 O LEU B 6 -0.532 7.754 -5.205 1.00 0.00 O ATOM 401 CB LEU B 6 0.909 8.531 -7.881 1.00 0.00 C ATOM 402 CG LEU B 6 1.754 9.261 -8.932 1.00 0.00 C ATOM 403 CD1 LEU B 6 2.435 8.241 -9.841 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.907 10.185 -9.809 1.00 0.00 C ATOM 0 H LEU B 6 2.348 9.286 -6.031 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.027 10.328 -7.124 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.508 7.724 -7.458 1.00 0.00 H new ATOM 0 HB3 LEU B 6 0.060 8.068 -8.384 1.00 0.00 H new ATOM 0 HG LEU B 6 2.487 9.862 -8.394 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.035 8.762 -10.587 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.079 7.595 -9.244 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.678 7.637 -10.341 1.00 0.00 H new ATOM 0 HD21 LEU B 6 1.547 10.681 -10.539 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.149 9.599 -10.329 1.00 0.00 H new ATOM 0 HD23 LEU B 6 0.420 10.934 -9.184 1.00 0.00 H new ATOM 416 N CYS B 7 -2.017 9.020 -6.310 1.00 0.00 N ATOM 417 CA CYS B 7 -3.205 8.430 -5.677 1.00 0.00 C ATOM 418 C CYS B 7 -4.421 8.383 -6.623 1.00 0.00 C ATOM 419 O CYS B 7 -4.480 9.121 -7.610 1.00 0.00 O ATOM 420 CB CYS B 7 -3.504 9.211 -4.387 1.00 0.00 C ATOM 421 SG CYS B 7 -4.595 8.350 -3.224 1.00 0.00 S ATOM 0 H CYS B 7 -2.236 9.730 -7.009 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.997 7.388 -5.434 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.562 9.434 -3.885 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.958 10.166 -4.652 1.00 0.00 H new ATOM 426 N GLY B 8 -5.391 7.510 -6.330 1.00 0.00 N ATOM 427 CA GLY B 8 -6.653 7.390 -7.072 1.00 0.00 C ATOM 428 C GLY B 8 -6.457 7.117 -8.567 1.00 0.00 C ATOM 429 O GLY B 8 -5.590 6.337 -8.966 1.00 0.00 O ATOM 0 H GLY B 8 -5.320 6.852 -5.554 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -7.246 6.585 -6.638 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -7.226 8.309 -6.950 1.00 0.00 H new ATOM 433 N SER B 9 -7.241 7.794 -9.408 1.00 0.00 N ATOM 434 CA SER B 9 -7.170 7.669 -10.872 1.00 0.00 C ATOM 435 C SER B 9 -5.788 8.017 -11.440 1.00 0.00 C ATOM 436 O SER B 9 -5.348 7.378 -12.393 1.00 0.00 O ATOM 437 CB SER B 9 -8.222 8.569 -11.534 1.00 0.00 C ATOM 438 OG SER B 9 -9.516 8.291 -11.015 1.00 0.00 O ATOM 0 H SER B 9 -7.952 8.453 -9.092 1.00 0.00 H new ATOM 0 HA SER B 9 -7.365 6.621 -11.098 1.00 0.00 H new ATOM 0 HB2 SER B 9 -7.973 9.616 -11.362 1.00 0.00 H new ATOM 0 HB3 SER B 9 -8.216 8.413 -12.613 1.00 0.00 H new ATOM 0 HG SER B 9 -10.174 8.875 -11.447 1.00 0.00 H new ATOM 444 N HIS B 10 -5.058 8.964 -10.832 1.00 0.00 N ATOM 445 CA HIS B 10 -3.713 9.358 -11.286 1.00 0.00 C ATOM 446 C HIS B 10 -2.691 8.231 -11.101 1.00 0.00 C ATOM 447 O HIS B 10 -1.852 8.016 -11.972 1.00 0.00 O ATOM 448 CB HIS B 10 -3.258 10.636 -10.564 1.00 0.00 C ATOM 449 CG HIS B 10 -3.901 11.892 -11.102 1.00 0.00 C ATOM 450 ND1 HIS B 10 -3.247 12.889 -11.834 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.215 12.236 -10.974 1.00 0.00 C ATOM 452 CE1 HIS B 10 -4.183 13.810 -12.126 1.00 0.00 C ATOM 453 NE2 HIS B 10 -5.373 13.442 -11.621 1.00 0.00 N ATOM 0 H HIS B 10 -5.382 9.478 -10.013 1.00 0.00 H new ATOM 0 HA HIS B 10 -3.772 9.562 -12.355 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -3.488 10.546 -9.502 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -2.175 10.726 -10.649 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.982 11.672 -10.464 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -4.004 14.716 -12.686 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.244 13.966 -11.703 1.00 0.00 H new ATOM 461 N LEU B 11 -2.794 7.469 -10.007 1.00 0.00 N ATOM 462 CA LEU B 11 -1.954 6.297 -9.737 1.00 0.00 C ATOM 463 C LEU B 11 -2.207 5.161 -10.741 1.00 0.00 C ATOM 464 O LEU B 11 -1.262 4.573 -11.267 1.00 0.00 O ATOM 465 CB LEU B 11 -2.244 5.856 -8.292 1.00 0.00 C ATOM 466 CG LEU B 11 -1.391 4.706 -7.734 1.00 0.00 C ATOM 467 CD1 LEU B 11 0.088 5.081 -7.667 1.00 0.00 C ATOM 468 CD2 LEU B 11 -1.877 4.405 -6.315 1.00 0.00 C ATOM 0 H LEU B 11 -3.476 7.653 -9.271 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.901 6.555 -9.853 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.116 6.721 -7.641 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -3.292 5.563 -8.230 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.494 3.843 -8.392 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.658 4.242 -7.267 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.448 5.321 -8.667 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.215 5.948 -7.018 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.288 3.591 -5.894 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.763 5.294 -5.695 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.927 4.115 -6.344 1.00 0.00 H new ATOM 480 N VAL B 12 -3.482 4.889 -11.043 1.00 0.00 N ATOM 481 CA VAL B 12 -3.894 3.856 -12.009 1.00 0.00 C ATOM 482 C VAL B 12 -3.488 4.242 -13.435 1.00 0.00 C ATOM 483 O VAL B 12 -2.922 3.419 -14.153 1.00 0.00 O ATOM 484 CB VAL B 12 -5.411 3.587 -11.913 1.00 0.00 C ATOM 485 CG1 VAL B 12 -5.880 2.536 -12.929 1.00 0.00 C ATOM 486 CG2 VAL B 12 -5.788 3.070 -10.517 1.00 0.00 C ATOM 0 H VAL B 12 -4.268 5.384 -10.620 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.374 2.932 -11.757 1.00 0.00 H new ATOM 0 HB VAL B 12 -5.897 4.540 -12.121 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.954 2.381 -12.823 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.662 2.883 -13.939 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.358 1.596 -12.748 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.862 2.888 -10.474 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.254 2.141 -10.317 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.516 3.814 -9.768 1.00 0.00 H new ATOM 496 N GLU B 13 -3.701 5.495 -13.841 1.00 0.00 N ATOM 497 CA GLU B 13 -3.291 5.990 -15.161 1.00 0.00 C ATOM 498 C GLU B 13 -1.764 6.003 -15.326 1.00 0.00 C ATOM 499 O GLU B 13 -1.267 5.607 -16.377 1.00 0.00 O ATOM 500 CB GLU B 13 -3.874 7.387 -15.425 1.00 0.00 C ATOM 501 CG GLU B 13 -5.373 7.331 -15.753 1.00 0.00 C ATOM 502 CD GLU B 13 -5.940 8.740 -16.018 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.747 9.273 -17.138 1.00 0.00 O ATOM 504 OE2 GLU B 13 -6.599 9.321 -15.121 1.00 0.00 O1- ATOM 0 H GLU B 13 -4.163 6.198 -13.264 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.692 5.297 -15.901 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -3.718 8.017 -14.549 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.339 7.853 -16.252 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -5.533 6.701 -16.628 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -5.912 6.869 -14.926 1.00 0.00 H new ATOM 511 N ALA B 14 -1.000 6.381 -14.295 1.00 0.00 N ATOM 512 CA ALA B 14 0.461 6.434 -14.375 1.00 0.00 C ATOM 513 C ALA B 14 1.102 5.052 -14.611 1.00 0.00 C ATOM 514 O ALA B 14 2.033 4.935 -15.414 1.00 0.00 O ATOM 515 CB ALA B 14 0.992 7.086 -13.097 1.00 0.00 C ATOM 0 H ALA B 14 -1.376 6.657 -13.388 1.00 0.00 H new ATOM 0 HA ALA B 14 0.738 7.031 -15.244 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.080 7.134 -13.138 1.00 0.00 H new ATOM 0 HB2 ALA B 14 0.587 8.094 -13.008 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.688 6.495 -12.233 1.00 0.00 H new ATOM 521 N LEU B 15 0.586 3.994 -13.970 1.00 0.00 N ATOM 522 CA LEU B 15 1.113 2.633 -14.141 1.00 0.00 C ATOM 523 C LEU B 15 0.614 1.984 -15.442 1.00 0.00 C ATOM 524 O LEU B 15 1.351 1.240 -16.089 1.00 0.00 O ATOM 525 CB LEU B 15 0.887 1.793 -12.868 1.00 0.00 C ATOM 526 CG LEU B 15 -0.554 1.361 -12.535 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.988 0.087 -13.266 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.677 1.073 -11.037 1.00 0.00 C ATOM 0 H LEU B 15 -0.201 4.056 -13.324 1.00 0.00 H new ATOM 0 HA LEU B 15 2.195 2.686 -14.266 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.496 0.892 -12.949 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.270 2.361 -12.020 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.191 2.186 -12.853 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.012 -0.162 -12.987 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.934 0.249 -14.343 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.327 -0.734 -12.989 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.698 0.768 -10.808 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.011 0.273 -10.763 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.431 1.972 -10.472 1.00 0.00 H new ATOM 540 N TYR B 16 -0.600 2.331 -15.880 1.00 0.00 N ATOM 541 CA TYR B 16 -1.129 1.966 -17.196 1.00 0.00 C ATOM 542 C TYR B 16 -0.298 2.587 -18.331 1.00 0.00 C ATOM 543 O TYR B 16 -0.006 1.913 -19.319 1.00 0.00 O ATOM 544 CB TYR B 16 -2.606 2.391 -17.257 1.00 0.00 C ATOM 545 CG TYR B 16 -3.143 2.677 -18.643 1.00 0.00 C ATOM 546 CD1 TYR B 16 -3.571 1.628 -19.479 1.00 0.00 C ATOM 547 CD2 TYR B 16 -3.182 4.009 -19.100 1.00 0.00 C ATOM 548 CE1 TYR B 16 -4.041 1.913 -20.776 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.648 4.298 -20.396 1.00 0.00 C ATOM 550 CZ TYR B 16 -4.080 3.248 -21.240 1.00 0.00 C ATOM 551 OH TYR B 16 -4.533 3.513 -22.496 1.00 0.00 O ATOM 0 H TYR B 16 -1.252 2.882 -15.321 1.00 0.00 H new ATOM 0 HA TYR B 16 -1.061 0.887 -17.336 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.212 1.605 -16.806 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.735 3.283 -16.645 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -3.539 0.608 -19.127 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.854 4.810 -18.454 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -4.372 1.110 -21.417 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.676 5.319 -20.746 1.00 0.00 H new ATOM 0 HH TYR B 16 -4.497 4.479 -22.660 1.00 0.00 H new ATOM 561 N LEU B 17 0.147 3.839 -18.175 1.00 0.00 N ATOM 562 CA LEU B 17 0.948 4.546 -19.177 1.00 0.00 C ATOM 563 C LEU B 17 2.366 3.979 -19.278 1.00 0.00 C ATOM 564 O LEU B 17 2.813 3.639 -20.374 1.00 0.00 O ATOM 565 CB LEU B 17 1.001 6.043 -18.833 1.00 0.00 C ATOM 566 CG LEU B 17 -0.261 6.839 -19.217 1.00 0.00 C ATOM 567 CD1 LEU B 17 -0.205 8.231 -18.587 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.401 7.009 -20.732 1.00 0.00 C ATOM 0 H LEU B 17 -0.042 4.394 -17.340 1.00 0.00 H new ATOM 0 HA LEU B 17 0.471 4.407 -20.147 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.169 6.149 -17.761 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.860 6.487 -19.336 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.117 6.273 -18.849 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.099 8.791 -18.861 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.154 8.138 -17.502 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.678 8.759 -18.948 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.305 7.576 -20.952 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.466 7.543 -21.120 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.464 6.028 -21.204 1.00 0.00 H new ATOM 580 N VAL B 18 3.070 3.844 -18.147 1.00 0.00 N ATOM 581 CA VAL B 18 4.483 3.421 -18.147 1.00 0.00 C ATOM 582 C VAL B 18 4.657 1.986 -18.659 1.00 0.00 C ATOM 583 O VAL B 18 5.650 1.694 -19.326 1.00 0.00 O ATOM 584 CB VAL B 18 5.118 3.644 -16.761 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.656 2.656 -15.693 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.643 3.566 -16.811 1.00 0.00 C ATOM 0 H VAL B 18 2.687 4.021 -17.218 1.00 0.00 H new ATOM 0 HA VAL B 18 5.023 4.051 -18.854 1.00 0.00 H new ATOM 0 HB VAL B 18 4.782 4.644 -16.485 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.151 2.883 -14.749 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.576 2.736 -15.566 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.911 1.642 -16.001 1.00 0.00 H new ATOM 0 HG21 VAL B 18 7.049 3.729 -15.812 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.945 2.582 -17.169 1.00 0.00 H new ATOM 0 HG23 VAL B 18 7.024 4.331 -17.487 1.00 0.00 H new ATOM 596 N CYS B 19 3.671 1.115 -18.421 1.00 0.00 N ATOM 597 CA CYS B 19 3.689 -0.271 -18.874 1.00 0.00 C ATOM 598 C CYS B 19 3.017 -0.495 -20.245 1.00 0.00 C ATOM 599 O CYS B 19 3.371 -1.442 -20.953 1.00 0.00 O ATOM 600 CB CYS B 19 3.042 -1.105 -17.771 1.00 0.00 C ATOM 601 SG CYS B 19 3.944 -1.023 -16.201 1.00 0.00 S ATOM 0 H CYS B 19 2.829 1.361 -17.901 1.00 0.00 H new ATOM 0 HA CYS B 19 4.721 -0.578 -19.045 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.020 -0.761 -17.615 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.982 -2.144 -18.096 1.00 0.00 H new ATOM 606 N GLY B 20 2.066 0.361 -20.634 1.00 0.00 N ATOM 607 CA GLY B 20 1.354 0.296 -21.918 1.00 0.00 C ATOM 608 C GLY B 20 2.094 0.942 -23.100 1.00 0.00 C ATOM 609 O GLY B 20 1.841 0.581 -24.250 1.00 0.00 O ATOM 0 H GLY B 20 1.761 1.140 -20.050 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.160 -0.750 -22.157 1.00 0.00 H new ATOM 0 HA3 GLY B 20 0.385 0.782 -21.805 1.00 0.00 H new