USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 15 GLN : amide:sc= 0.71 K(o=2.7,f=-0.42) USER MOD Set 1.2: A 18 ASN : amide:sc= 1.03 K(o=2.7,f=0.13) USER MOD Set 1.3: A 19 TYR OH : rot -169:sc= 0.914 USER MOD Single : A 5 GLN : amide:sc= 0.315 X(o=0.31,f=-0.053) USER MOD Single : A 8 THR OG1 : rot -8:sc= 0.195 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0312 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : B 105 HIS : no HE2:sc= 0.618 K(o=0.62,f=-1.9!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HD1:sc= -0.0479 X(o=-0.048,f=-0.036) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 15.170 22.249 8.361 1.00 0.00 N ATOM 11 CA ILE A 2 15.649 21.161 7.481 1.00 0.00 C ATOM 12 C ILE A 2 16.776 21.670 6.570 1.00 0.00 C ATOM 13 O ILE A 2 17.884 21.135 6.592 1.00 0.00 O ATOM 14 CB ILE A 2 14.486 20.568 6.636 1.00 0.00 C ATOM 15 CG1 ILE A 2 13.307 20.012 7.470 1.00 0.00 C ATOM 16 CG2 ILE A 2 14.992 19.485 5.659 1.00 0.00 C ATOM 17 CD1 ILE A 2 13.600 18.745 8.279 1.00 0.00 C ATOM 0 HA ILE A 2 16.042 20.363 8.111 1.00 0.00 H new ATOM 0 HB ILE A 2 14.094 21.416 6.075 1.00 0.00 H new ATOM 0 HG12 ILE A 2 12.974 20.790 8.157 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.476 19.805 6.796 1.00 0.00 H new ATOM 0 HG21 ILE A 2 14.153 19.092 5.085 1.00 0.00 H new ATOM 0 HG22 ILE A 2 15.724 19.921 4.980 1.00 0.00 H new ATOM 0 HG23 ILE A 2 15.457 18.676 6.222 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.704 18.446 8.824 1.00 0.00 H new ATOM 0 HD12 ILE A 2 13.899 17.943 7.604 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.405 18.943 8.986 1.00 0.00 H new ATOM 29 N VAL A 3 16.501 22.715 5.778 1.00 0.00 N ATOM 30 CA VAL A 3 17.400 23.172 4.706 1.00 0.00 C ATOM 31 C VAL A 3 18.631 23.894 5.245 1.00 0.00 C ATOM 32 O VAL A 3 19.750 23.579 4.849 1.00 0.00 O ATOM 33 CB VAL A 3 16.659 24.016 3.648 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.589 24.403 2.492 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.481 23.234 3.046 1.00 0.00 C ATOM 0 H VAL A 3 15.649 23.269 5.861 1.00 0.00 H new ATOM 0 HA VAL A 3 17.760 22.273 4.205 1.00 0.00 H new ATOM 0 HB VAL A 3 16.303 24.910 4.160 1.00 0.00 H new ATOM 0 HG11 VAL A 3 17.037 24.997 1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 3 18.425 24.987 2.877 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.968 23.501 2.012 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.976 23.852 2.303 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.852 22.326 2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.778 22.969 3.836 1.00 0.00 H new ATOM 45 N GLU A 4 18.462 24.816 6.193 1.00 0.00 N ATOM 46 CA GLU A 4 19.562 25.611 6.758 1.00 0.00 C ATOM 47 C GLU A 4 20.647 24.743 7.429 1.00 0.00 C ATOM 48 O GLU A 4 21.842 25.014 7.293 1.00 0.00 O ATOM 49 CB GLU A 4 18.998 26.704 7.679 1.00 0.00 C ATOM 50 CG GLU A 4 18.503 26.243 9.057 1.00 0.00 C ATOM 51 CD GLU A 4 17.410 25.159 9.023 1.00 0.00 C ATOM 52 OE1 GLU A 4 16.461 25.237 8.208 1.00 0.00 O ATOM 53 OE2 GLU A 4 17.493 24.208 9.834 1.00 0.00 O ATOM 0 H GLU A 4 17.552 25.037 6.596 1.00 0.00 H new ATOM 0 HA GLU A 4 20.082 26.106 5.938 1.00 0.00 H new ATOM 0 HB2 GLU A 4 19.771 27.458 7.828 1.00 0.00 H new ATOM 0 HB3 GLU A 4 18.171 27.192 7.164 1.00 0.00 H new ATOM 0 HG2 GLU A 4 19.353 25.864 9.624 1.00 0.00 H new ATOM 0 HG3 GLU A 4 18.120 27.108 9.598 1.00 0.00 H new ATOM 60 N GLN A 5 20.247 23.626 8.051 1.00 0.00 N ATOM 61 CA GLN A 5 21.148 22.680 8.709 1.00 0.00 C ATOM 62 C GLN A 5 22.183 22.067 7.750 1.00 0.00 C ATOM 63 O GLN A 5 23.298 21.777 8.186 1.00 0.00 O ATOM 64 CB GLN A 5 20.299 21.597 9.394 1.00 0.00 C ATOM 65 CG GLN A 5 21.089 20.590 10.254 1.00 0.00 C ATOM 66 CD GLN A 5 21.948 21.234 11.337 1.00 0.00 C ATOM 67 OE1 GLN A 5 21.494 21.521 12.438 1.00 0.00 O ATOM 68 NE2 GLN A 5 23.213 21.487 11.079 1.00 0.00 N ATOM 0 H GLN A 5 19.266 23.352 8.110 1.00 0.00 H new ATOM 0 HA GLN A 5 21.735 23.220 9.452 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.556 22.085 10.025 1.00 0.00 H new ATOM 0 HB3 GLN A 5 19.754 21.047 8.627 1.00 0.00 H new ATOM 0 HG2 GLN A 5 20.387 19.901 10.724 1.00 0.00 H new ATOM 0 HG3 GLN A 5 21.730 19.996 9.602 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.604 21.253 10.166 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.803 21.917 11.792 1.00 0.00 H new ATOM 77 N CYS A 6 21.845 21.903 6.464 1.00 0.00 N ATOM 78 CA CYS A 6 22.773 21.418 5.433 1.00 0.00 C ATOM 79 C CYS A 6 23.238 22.509 4.446 1.00 0.00 C ATOM 80 O CYS A 6 24.244 22.305 3.769 1.00 0.00 O ATOM 81 CB CYS A 6 22.153 20.223 4.693 1.00 0.00 C ATOM 82 SG CYS A 6 21.392 18.940 5.727 1.00 0.00 S ATOM 0 H CYS A 6 20.911 22.105 6.107 1.00 0.00 H new ATOM 0 HA CYS A 6 23.678 21.098 5.950 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.396 20.602 4.006 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.929 19.757 4.086 1.00 0.00 H new ATOM 87 N CYS A 7 22.540 23.646 4.350 1.00 0.00 N ATOM 88 CA CYS A 7 22.786 24.680 3.336 1.00 0.00 C ATOM 89 C CYS A 7 23.653 25.854 3.840 1.00 0.00 C ATOM 90 O CYS A 7 24.502 26.346 3.094 1.00 0.00 O ATOM 91 CB CYS A 7 21.428 25.148 2.796 1.00 0.00 C ATOM 92 SG CYS A 7 21.497 26.315 1.410 1.00 0.00 S ATOM 0 H CYS A 7 21.776 23.878 4.984 1.00 0.00 H new ATOM 0 HA CYS A 7 23.379 24.243 2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.860 24.272 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.873 25.612 3.611 1.00 0.00 H new ATOM 97 N THR A 8 23.487 26.285 5.096 1.00 0.00 N ATOM 98 CA THR A 8 24.368 27.278 5.762 1.00 0.00 C ATOM 99 C THR A 8 25.280 26.606 6.794 1.00 0.00 C ATOM 100 O THR A 8 26.457 26.957 6.903 1.00 0.00 O ATOM 101 CB THR A 8 23.578 28.436 6.388 1.00 0.00 C ATOM 102 OG1 THR A 8 22.644 27.967 7.331 1.00 0.00 O ATOM 103 CG2 THR A 8 22.805 29.234 5.333 1.00 0.00 C ATOM 0 H THR A 8 22.730 25.955 5.695 1.00 0.00 H new ATOM 0 HA THR A 8 24.998 27.711 4.985 1.00 0.00 H new ATOM 0 HB THR A 8 24.317 29.076 6.870 1.00 0.00 H new ATOM 0 HG1 THR A 8 22.609 26.988 7.298 1.00 0.00 H new ATOM 0 HG21 THR A 8 22.259 30.044 5.817 1.00 0.00 H new ATOM 0 HG22 THR A 8 23.504 29.650 4.607 1.00 0.00 H new ATOM 0 HG23 THR A 8 22.101 28.576 4.823 1.00 0.00 H new ATOM 111 N SER A 9 24.764 25.597 7.500 1.00 0.00 N ATOM 112 CA SER A 9 25.527 24.644 8.324 1.00 0.00 C ATOM 113 C SER A 9 25.834 23.376 7.498 1.00 0.00 C ATOM 114 O SER A 9 25.457 23.303 6.324 1.00 0.00 O ATOM 115 CB SER A 9 24.749 24.329 9.606 1.00 0.00 C ATOM 116 OG SER A 9 24.679 25.475 10.442 1.00 0.00 O ATOM 0 H SER A 9 23.761 25.410 7.517 1.00 0.00 H new ATOM 0 HA SER A 9 26.480 25.082 8.621 1.00 0.00 H new ATOM 0 HB2 SER A 9 23.743 23.994 9.354 1.00 0.00 H new ATOM 0 HB3 SER A 9 25.233 23.511 10.140 1.00 0.00 H new ATOM 0 HG SER A 9 24.177 25.257 11.255 1.00 0.00 H new ATOM 122 N ILE A 10 26.545 22.391 8.058 1.00 0.00 N ATOM 123 CA ILE A 10 26.903 21.133 7.368 1.00 0.00 C ATOM 124 C ILE A 10 26.118 19.909 7.877 1.00 0.00 C ATOM 125 O ILE A 10 25.589 19.905 8.993 1.00 0.00 O ATOM 126 CB ILE A 10 28.437 20.923 7.313 1.00 0.00 C ATOM 127 CG1 ILE A 10 29.205 20.993 8.651 1.00 0.00 C ATOM 128 CG2 ILE A 10 29.051 21.959 6.359 1.00 0.00 C ATOM 129 CD1 ILE A 10 28.845 19.908 9.669 1.00 0.00 C ATOM 0 H ILE A 10 26.895 22.439 9.015 1.00 0.00 H new ATOM 0 HA ILE A 10 26.579 21.241 6.333 1.00 0.00 H new ATOM 0 HB ILE A 10 28.549 19.893 6.975 1.00 0.00 H new ATOM 0 HG12 ILE A 10 30.273 20.932 8.442 1.00 0.00 H new ATOM 0 HG13 ILE A 10 29.024 21.968 9.104 1.00 0.00 H new ATOM 0 HG21 ILE A 10 30.131 21.818 6.315 1.00 0.00 H new ATOM 0 HG22 ILE A 10 28.627 21.832 5.363 1.00 0.00 H new ATOM 0 HG23 ILE A 10 28.831 22.963 6.722 1.00 0.00 H new ATOM 0 HD11 ILE A 10 29.439 20.046 10.573 1.00 0.00 H new ATOM 0 HD12 ILE A 10 27.786 19.978 9.916 1.00 0.00 H new ATOM 0 HD13 ILE A 10 29.054 18.926 9.244 1.00 0.00 H new ATOM 141 N CYS A 11 26.058 18.863 7.046 1.00 0.00 N ATOM 142 CA CYS A 11 25.320 17.620 7.297 1.00 0.00 C ATOM 143 C CYS A 11 26.113 16.373 6.891 1.00 0.00 C ATOM 144 O CYS A 11 26.918 16.406 5.957 1.00 0.00 O ATOM 145 CB CYS A 11 24.002 17.638 6.510 1.00 0.00 C ATOM 146 SG CYS A 11 22.717 18.663 7.243 1.00 0.00 S ATOM 0 H CYS A 11 26.540 18.858 6.147 1.00 0.00 H new ATOM 0 HA CYS A 11 25.137 17.569 8.370 1.00 0.00 H new ATOM 0 HB2 CYS A 11 24.201 17.993 5.499 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.630 16.617 6.422 1.00 0.00 H new ATOM 151 N SER A 12 25.789 15.248 7.534 1.00 0.00 N ATOM 152 CA SER A 12 26.252 13.902 7.177 1.00 0.00 C ATOM 153 C SER A 12 25.068 12.970 6.892 1.00 0.00 C ATOM 154 O SER A 12 23.902 13.359 7.024 1.00 0.00 O ATOM 155 CB SER A 12 27.182 13.365 8.272 1.00 0.00 C ATOM 156 OG SER A 12 27.876 12.221 7.794 1.00 0.00 O ATOM 0 H SER A 12 25.174 15.248 8.348 1.00 0.00 H new ATOM 0 HA SER A 12 26.828 13.951 6.253 1.00 0.00 H new ATOM 0 HB2 SER A 12 27.893 14.136 8.568 1.00 0.00 H new ATOM 0 HB3 SER A 12 26.604 13.107 9.159 1.00 0.00 H new ATOM 0 HG SER A 12 28.470 11.882 8.496 1.00 0.00 H new ATOM 162 N LEU A 13 25.354 11.724 6.507 1.00 0.00 N ATOM 163 CA LEU A 13 24.354 10.710 6.147 1.00 0.00 C ATOM 164 C LEU A 13 23.375 10.430 7.307 1.00 0.00 C ATOM 165 O LEU A 13 22.201 10.146 7.080 1.00 0.00 O ATOM 166 CB LEU A 13 25.060 9.410 5.702 1.00 0.00 C ATOM 167 CG LEU A 13 26.227 9.580 4.705 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.759 8.208 4.291 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.853 10.347 3.437 1.00 0.00 C ATOM 0 H LEU A 13 26.312 11.381 6.434 1.00 0.00 H new ATOM 0 HA LEU A 13 23.764 11.100 5.317 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.438 8.903 6.590 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.317 8.752 5.252 1.00 0.00 H new ATOM 0 HG LEU A 13 26.981 10.165 5.231 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.582 8.334 3.588 1.00 0.00 H new ATOM 0 HD12 LEU A 13 27.114 7.674 5.173 1.00 0.00 H new ATOM 0 HD13 LEU A 13 25.961 7.636 3.817 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.725 10.424 2.788 1.00 0.00 H new ATOM 0 HD22 LEU A 13 25.057 9.818 2.913 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.510 11.346 3.704 1.00 0.00 H new ATOM 181 N TYR A 14 23.827 10.605 8.555 1.00 0.00 N ATOM 182 CA TYR A 14 22.985 10.527 9.756 1.00 0.00 C ATOM 183 C TYR A 14 21.818 11.531 9.725 1.00 0.00 C ATOM 184 O TYR A 14 20.691 11.177 10.066 1.00 0.00 O ATOM 185 CB TYR A 14 23.873 10.754 10.990 1.00 0.00 C ATOM 186 CG TYR A 14 23.122 10.822 12.309 1.00 0.00 C ATOM 187 CD1 TYR A 14 22.596 9.648 12.881 1.00 0.00 C ATOM 188 CD2 TYR A 14 22.926 12.065 12.946 1.00 0.00 C ATOM 189 CE1 TYR A 14 21.878 9.714 14.093 1.00 0.00 C ATOM 190 CE2 TYR A 14 22.216 12.133 14.156 1.00 0.00 C ATOM 191 CZ TYR A 14 21.687 10.957 14.735 1.00 0.00 C ATOM 192 OH TYR A 14 20.990 11.017 15.905 1.00 0.00 O ATOM 0 H TYR A 14 24.805 10.808 8.762 1.00 0.00 H new ATOM 0 HA TYR A 14 22.529 9.538 9.797 1.00 0.00 H new ATOM 0 HB2 TYR A 14 24.606 9.949 11.046 1.00 0.00 H new ATOM 0 HB3 TYR A 14 24.428 11.682 10.855 1.00 0.00 H new ATOM 0 HD1 TYR A 14 22.742 8.697 12.391 1.00 0.00 H new ATOM 0 HD2 TYR A 14 23.323 12.966 12.503 1.00 0.00 H new ATOM 0 HE1 TYR A 14 21.474 8.813 14.530 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.074 13.085 14.645 1.00 0.00 H new ATOM 0 HH TYR A 14 20.951 11.946 16.215 1.00 0.00 H new ATOM 202 N GLN A 15 22.059 12.764 9.264 1.00 0.00 N ATOM 203 CA GLN A 15 21.024 13.804 9.171 1.00 0.00 C ATOM 204 C GLN A 15 20.133 13.598 7.945 1.00 0.00 C ATOM 205 O GLN A 15 18.910 13.706 8.041 1.00 0.00 O ATOM 206 CB GLN A 15 21.667 15.205 9.160 1.00 0.00 C ATOM 207 CG GLN A 15 21.971 15.735 10.568 1.00 0.00 C ATOM 208 CD GLN A 15 20.718 15.857 11.439 1.00 0.00 C ATOM 209 OE1 GLN A 15 20.474 15.068 12.342 1.00 0.00 O ATOM 210 NE2 GLN A 15 19.848 16.811 11.187 1.00 0.00 N ATOM 0 H GLN A 15 22.978 13.070 8.944 1.00 0.00 H new ATOM 0 HA GLN A 15 20.387 13.725 10.052 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.591 15.170 8.583 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.000 15.901 8.652 1.00 0.00 H new ATOM 0 HG2 GLN A 15 22.684 15.070 11.056 1.00 0.00 H new ATOM 0 HG3 GLN A 15 22.449 16.711 10.488 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.028 17.481 10.439 1.00 0.00 H new ATOM 0 HE22 GLN A 15 18.993 16.881 11.739 1.00 0.00 H new ATOM 219 N LEU A 16 20.722 13.199 6.817 1.00 0.00 N ATOM 220 CA LEU A 16 19.991 12.883 5.589 1.00 0.00 C ATOM 221 C LEU A 16 19.073 11.646 5.743 1.00 0.00 C ATOM 222 O LEU A 16 18.097 11.518 5.010 1.00 0.00 O ATOM 223 CB LEU A 16 21.008 12.765 4.444 1.00 0.00 C ATOM 224 CG LEU A 16 21.731 14.090 4.102 1.00 0.00 C ATOM 225 CD1 LEU A 16 22.895 13.777 3.165 1.00 0.00 C ATOM 226 CD2 LEU A 16 20.809 15.097 3.416 1.00 0.00 C ATOM 0 H LEU A 16 21.732 13.085 6.729 1.00 0.00 H new ATOM 0 HA LEU A 16 19.296 13.689 5.353 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.753 12.015 4.710 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.495 12.403 3.553 1.00 0.00 H new ATOM 0 HG LEU A 16 22.073 14.536 5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.417 14.700 2.913 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.585 13.093 3.658 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.515 13.315 2.254 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.365 16.009 3.197 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.432 14.670 2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 16 19.972 15.331 4.074 1.00 0.00 H new ATOM 238 N GLU A 17 19.307 10.779 6.737 1.00 0.00 N ATOM 239 CA GLU A 17 18.381 9.705 7.142 1.00 0.00 C ATOM 240 C GLU A 17 17.479 10.068 8.350 1.00 0.00 C ATOM 241 O GLU A 17 16.609 9.281 8.727 1.00 0.00 O ATOM 242 CB GLU A 17 19.131 8.380 7.370 1.00 0.00 C ATOM 243 CG GLU A 17 18.314 7.220 6.772 1.00 0.00 C ATOM 244 CD GLU A 17 18.829 5.812 7.116 1.00 0.00 C ATOM 245 OE1 GLU A 17 20.018 5.633 7.483 1.00 0.00 O ATOM 246 OE2 GLU A 17 18.020 4.857 6.994 1.00 0.00 O ATOM 0 H GLU A 17 20.161 10.802 7.295 1.00 0.00 H new ATOM 0 HA GLU A 17 17.696 9.574 6.304 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.116 8.423 6.906 1.00 0.00 H new ATOM 0 HB3 GLU A 17 19.288 8.217 8.436 1.00 0.00 H new ATOM 0 HG2 GLU A 17 17.283 7.307 7.116 1.00 0.00 H new ATOM 0 HG3 GLU A 17 18.298 7.329 5.688 1.00 0.00 H new ATOM 253 N ASN A 18 17.632 11.257 8.946 1.00 0.00 N ATOM 254 CA ASN A 18 16.715 11.783 9.969 1.00 0.00 C ATOM 255 C ASN A 18 15.540 12.544 9.336 1.00 0.00 C ATOM 256 O ASN A 18 14.410 12.412 9.808 1.00 0.00 O ATOM 257 CB ASN A 18 17.485 12.639 10.997 1.00 0.00 C ATOM 258 CG ASN A 18 18.325 11.829 11.983 1.00 0.00 C ATOM 259 OD1 ASN A 18 18.118 10.644 12.216 1.00 0.00 O ATOM 260 ND2 ASN A 18 19.265 12.454 12.654 1.00 0.00 N ATOM 0 H ASN A 18 18.403 11.889 8.730 1.00 0.00 H new ATOM 0 HA ASN A 18 16.280 10.940 10.506 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.138 13.329 10.462 1.00 0.00 H new ATOM 0 HB3 ASN A 18 16.771 13.244 11.556 1.00 0.00 H new ATOM 0 HD21 ASN A 18 19.809 11.953 13.356 1.00 0.00 H new ATOM 0 HD22 ASN A 18 19.451 13.440 12.473 1.00 0.00 H new ATOM 267 N TYR A 19 15.747 13.272 8.229 1.00 0.00 N ATOM 268 CA TYR A 19 14.693 14.073 7.579 1.00 0.00 C ATOM 269 C TYR A 19 13.563 13.241 6.946 1.00 0.00 C ATOM 270 O TYR A 19 12.440 13.729 6.815 1.00 0.00 O ATOM 271 CB TYR A 19 15.330 15.003 6.535 1.00 0.00 C ATOM 272 CG TYR A 19 16.443 15.893 7.059 1.00 0.00 C ATOM 273 CD1 TYR A 19 16.315 16.555 8.296 1.00 0.00 C ATOM 274 CD2 TYR A 19 17.623 16.043 6.306 1.00 0.00 C ATOM 275 CE1 TYR A 19 17.366 17.348 8.792 1.00 0.00 C ATOM 276 CE2 TYR A 19 18.683 16.822 6.804 1.00 0.00 C ATOM 277 CZ TYR A 19 18.556 17.480 8.048 1.00 0.00 C ATOM 278 OH TYR A 19 19.581 18.218 8.550 1.00 0.00 O ATOM 0 H TYR A 19 16.650 13.324 7.757 1.00 0.00 H new ATOM 0 HA TYR A 19 14.214 14.653 8.367 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.725 14.394 5.722 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.550 15.635 6.110 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.404 16.453 8.867 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.714 15.559 5.345 1.00 0.00 H new ATOM 0 HE1 TYR A 19 17.261 17.854 9.740 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.596 16.917 6.234 1.00 0.00 H new ATOM 0 HH TYR A 19 20.256 18.357 7.853 1.00 0.00 H new ATOM 288 N CYS A 20 13.830 11.977 6.597 1.00 0.00 N ATOM 289 CA CYS A 20 12.807 11.014 6.171 1.00 0.00 C ATOM 290 C CYS A 20 12.089 10.309 7.342 1.00 0.00 C ATOM 291 O CYS A 20 11.000 9.763 7.154 1.00 0.00 O ATOM 292 CB CYS A 20 13.467 9.984 5.255 1.00 0.00 C ATOM 293 SG CYS A 20 14.750 8.979 6.041 1.00 0.00 S ATOM 0 H CYS A 20 14.773 11.589 6.602 1.00 0.00 H new ATOM 0 HA CYS A 20 12.030 11.569 5.645 1.00 0.00 H new ATOM 0 HB2 CYS A 20 12.696 9.321 4.862 1.00 0.00 H new ATOM 0 HB3 CYS A 20 13.904 10.504 4.403 1.00 0.00 H new ATOM 390 N HIS B 105 28.191 21.431 1.791 1.00 0.00 N ATOM 391 CA HIS B 105 26.780 21.813 1.907 1.00 0.00 C ATOM 392 C HIS B 105 25.848 21.153 0.873 1.00 0.00 C ATOM 393 O HIS B 105 26.275 20.704 -0.194 1.00 0.00 O ATOM 394 CB HIS B 105 26.681 23.344 1.816 1.00 0.00 C ATOM 395 CG HIS B 105 27.474 24.069 2.872 1.00 0.00 C ATOM 396 ND1 HIS B 105 27.116 24.243 4.191 1.00 0.00 N ATOM 397 CD2 HIS B 105 28.689 24.677 2.701 1.00 0.00 C ATOM 398 CE1 HIS B 105 28.082 24.957 4.794 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.070 25.243 3.926 1.00 0.00 N ATOM 0 HA HIS B 105 26.431 21.447 2.872 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.026 23.663 0.833 1.00 0.00 H new ATOM 0 HB3 HIS B 105 25.634 23.636 1.897 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.266 23.891 4.633 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.255 24.714 1.782 1.00 0.00 H new ATOM 0 HE1 HIS B 105 28.067 25.259 5.831 1.00 0.00 H new ATOM 407 N LEU B 106 24.548 21.153 1.183 1.00 0.00 N ATOM 408 CA LEU B 106 23.424 20.750 0.329 1.00 0.00 C ATOM 409 C LEU B 106 22.256 21.732 0.518 1.00 0.00 C ATOM 410 O LEU B 106 21.851 21.998 1.651 1.00 0.00 O ATOM 411 CB LEU B 106 22.960 19.333 0.714 1.00 0.00 C ATOM 412 CG LEU B 106 23.933 18.200 0.348 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.517 16.932 1.088 1.00 0.00 C ATOM 414 CD2 LEU B 106 23.939 17.911 -1.149 1.00 0.00 C ATOM 0 H LEU B 106 24.230 21.456 2.103 1.00 0.00 H new ATOM 0 HA LEU B 106 23.746 20.758 -0.712 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.785 19.306 1.789 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.003 19.138 0.230 1.00 0.00 H new ATOM 0 HG LEU B 106 24.936 18.516 0.636 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.201 16.122 0.835 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.548 17.111 2.163 1.00 0.00 H new ATOM 0 HD13 LEU B 106 22.504 16.656 0.796 1.00 0.00 H new ATOM 0 HD21 LEU B 106 24.640 17.104 -1.361 1.00 0.00 H new ATOM 0 HD22 LEU B 106 22.939 17.615 -1.467 1.00 0.00 H new ATOM 0 HD23 LEU B 106 24.242 18.807 -1.691 1.00 0.00 H new ATOM 426 N CYS B 107 21.682 22.224 -0.578 1.00 0.00 N ATOM 427 CA CYS B 107 20.596 23.211 -0.581 1.00 0.00 C ATOM 428 C CYS B 107 19.420 22.755 -1.464 1.00 0.00 C ATOM 429 O CYS B 107 19.634 22.158 -2.523 1.00 0.00 O ATOM 430 CB CYS B 107 21.155 24.557 -1.074 1.00 0.00 C ATOM 431 SG CYS B 107 22.472 25.309 -0.073 1.00 0.00 S ATOM 0 H CYS B 107 21.965 21.941 -1.516 1.00 0.00 H new ATOM 0 HA CYS B 107 20.210 23.318 0.433 1.00 0.00 H new ATOM 0 HB2 CYS B 107 21.534 24.418 -2.086 1.00 0.00 H new ATOM 0 HB3 CYS B 107 20.329 25.266 -1.138 1.00 0.00 H new ATOM 436 N GLY B 108 18.185 23.060 -1.054 1.00 0.00 N ATOM 437 CA GLY B 108 16.965 22.859 -1.850 1.00 0.00 C ATOM 438 C GLY B 108 16.833 21.451 -2.444 1.00 0.00 C ATOM 439 O GLY B 108 16.973 20.448 -1.741 1.00 0.00 O ATOM 0 H GLY B 108 17.999 23.464 -0.136 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.097 23.060 -1.223 1.00 0.00 H new ATOM 0 HA3 GLY B 108 16.948 23.587 -2.661 1.00 0.00 H new ATOM 443 N SER B 109 16.615 21.370 -3.760 1.00 0.00 N ATOM 444 CA SER B 109 16.465 20.111 -4.508 1.00 0.00 C ATOM 445 C SER B 109 17.665 19.158 -4.384 1.00 0.00 C ATOM 446 O SER B 109 17.478 17.946 -4.444 1.00 0.00 O ATOM 447 CB SER B 109 16.230 20.416 -5.992 1.00 0.00 C ATOM 448 OG SER B 109 15.121 21.290 -6.158 1.00 0.00 O ATOM 0 H SER B 109 16.535 22.197 -4.352 1.00 0.00 H new ATOM 0 HA SER B 109 15.610 19.602 -4.063 1.00 0.00 H new ATOM 0 HB2 SER B 109 17.124 20.870 -6.421 1.00 0.00 H new ATOM 0 HB3 SER B 109 16.052 19.488 -6.535 1.00 0.00 H new ATOM 0 HG SER B 109 14.989 21.473 -7.112 1.00 0.00 H new ATOM 454 N HIS B 110 18.883 19.672 -4.159 1.00 0.00 N ATOM 455 CA HIS B 110 20.075 18.843 -3.939 1.00 0.00 C ATOM 456 C HIS B 110 20.024 18.128 -2.582 1.00 0.00 C ATOM 457 O HIS B 110 20.405 16.964 -2.480 1.00 0.00 O ATOM 458 CB HIS B 110 21.336 19.723 -4.060 1.00 0.00 C ATOM 459 CG HIS B 110 22.628 18.984 -4.322 1.00 0.00 C ATOM 460 ND1 HIS B 110 23.880 19.555 -4.376 1.00 0.00 N ATOM 461 CD2 HIS B 110 22.793 17.647 -4.581 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.779 18.589 -4.639 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.161 17.402 -4.770 1.00 0.00 N ATOM 0 H HIS B 110 19.068 20.674 -4.125 1.00 0.00 H new ATOM 0 HA HIS B 110 20.107 18.065 -4.702 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.180 20.441 -4.865 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.447 20.296 -3.139 1.00 0.00 H new ATOM 0 HD2 HIS B 110 22.005 16.910 -4.631 1.00 0.00 H new ATOM 0 HE1 HIS B 110 25.844 18.745 -4.732 1.00 0.00 H new ATOM 0 HE2 HIS B 110 24.600 16.503 -4.967 1.00 0.00 H new ATOM 471 N LEU B 111 19.482 18.787 -1.550 1.00 0.00 N ATOM 472 CA LEU B 111 19.247 18.202 -0.227 1.00 0.00 C ATOM 473 C LEU B 111 18.146 17.129 -0.297 1.00 0.00 C ATOM 474 O LEU B 111 18.322 16.031 0.227 1.00 0.00 O ATOM 475 CB LEU B 111 18.913 19.349 0.751 1.00 0.00 C ATOM 476 CG LEU B 111 19.161 19.072 2.246 1.00 0.00 C ATOM 477 CD1 LEU B 111 18.810 20.336 3.016 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.310 17.950 2.843 1.00 0.00 C ATOM 0 H LEU B 111 19.189 19.762 -1.614 1.00 0.00 H new ATOM 0 HA LEU B 111 20.137 17.689 0.136 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.498 20.223 0.464 1.00 0.00 H new ATOM 0 HB3 LEU B 111 17.863 19.612 0.622 1.00 0.00 H new ATOM 0 HG LEU B 111 20.204 18.767 2.327 1.00 0.00 H new ATOM 0 HD11 LEU B 111 18.976 20.171 4.081 1.00 0.00 H new ATOM 0 HD12 LEU B 111 19.440 21.157 2.674 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.763 20.587 2.846 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.555 17.829 3.898 1.00 0.00 H new ATOM 0 HD22 LEU B 111 17.254 18.201 2.742 1.00 0.00 H new ATOM 0 HD23 LEU B 111 18.513 17.019 2.314 1.00 0.00 H new ATOM 490 N VAL B 112 17.048 17.395 -1.017 1.00 0.00 N ATOM 491 CA VAL B 112 15.974 16.403 -1.239 1.00 0.00 C ATOM 492 C VAL B 112 16.480 15.189 -2.027 1.00 0.00 C ATOM 493 O VAL B 112 16.220 14.052 -1.636 1.00 0.00 O ATOM 494 CB VAL B 112 14.747 17.036 -1.923 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.605 16.025 -2.108 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.195 18.205 -1.097 1.00 0.00 C ATOM 0 H VAL B 112 16.875 18.296 -1.462 1.00 0.00 H new ATOM 0 HA VAL B 112 15.658 16.051 -0.257 1.00 0.00 H new ATOM 0 HB VAL B 112 15.094 17.383 -2.897 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.761 16.514 -2.594 1.00 0.00 H new ATOM 0 HG12 VAL B 112 13.949 15.196 -2.727 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.294 15.646 -1.135 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.330 18.632 -1.604 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.898 17.846 -0.112 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.965 18.969 -0.988 1.00 0.00 H new ATOM 506 N GLU B 113 17.264 15.395 -3.088 1.00 0.00 N ATOM 507 CA GLU B 113 17.893 14.299 -3.835 1.00 0.00 C ATOM 508 C GLU B 113 18.840 13.478 -2.942 1.00 0.00 C ATOM 509 O GLU B 113 18.769 12.249 -2.937 1.00 0.00 O ATOM 510 CB GLU B 113 18.616 14.879 -5.064 1.00 0.00 C ATOM 511 CG GLU B 113 19.218 13.794 -5.967 1.00 0.00 C ATOM 512 CD GLU B 113 19.782 14.416 -7.259 1.00 0.00 C ATOM 513 OE1 GLU B 113 20.945 14.887 -7.253 1.00 0.00 O ATOM 514 OE2 GLU B 113 19.067 14.433 -8.291 1.00 0.00 O ATOM 0 H GLU B 113 17.481 16.322 -3.454 1.00 0.00 H new ATOM 0 HA GLU B 113 17.123 13.607 -4.176 1.00 0.00 H new ATOM 0 HB2 GLU B 113 17.914 15.479 -5.643 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.409 15.549 -4.731 1.00 0.00 H new ATOM 0 HG2 GLU B 113 20.010 13.268 -5.434 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.456 13.055 -6.215 1.00 0.00 H new ATOM 521 N ALA B 114 19.671 14.135 -2.128 1.00 0.00 N ATOM 522 CA ALA B 114 20.590 13.471 -1.210 1.00 0.00 C ATOM 523 C ALA B 114 19.869 12.684 -0.099 1.00 0.00 C ATOM 524 O ALA B 114 20.273 11.562 0.206 1.00 0.00 O ATOM 525 CB ALA B 114 21.530 14.525 -0.629 1.00 0.00 C ATOM 0 H ALA B 114 19.722 15.153 -2.090 1.00 0.00 H new ATOM 0 HA ALA B 114 21.158 12.725 -1.766 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.227 14.050 0.061 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.087 15.001 -1.436 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.948 15.278 -0.097 1.00 0.00 H new ATOM 531 N LEU B 115 18.771 13.203 0.468 1.00 0.00 N ATOM 532 CA LEU B 115 18.016 12.493 1.505 1.00 0.00 C ATOM 533 C LEU B 115 17.280 11.274 0.927 1.00 0.00 C ATOM 534 O LEU B 115 17.232 10.229 1.572 1.00 0.00 O ATOM 535 CB LEU B 115 17.168 13.475 2.344 1.00 0.00 C ATOM 536 CG LEU B 115 15.743 13.794 1.855 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.700 12.767 2.316 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.305 15.154 2.399 1.00 0.00 C ATOM 0 H LEU B 115 18.386 14.115 0.223 1.00 0.00 H new ATOM 0 HA LEU B 115 18.703 12.055 2.229 1.00 0.00 H new ATOM 0 HB2 LEU B 115 17.093 13.073 3.355 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.716 14.415 2.414 1.00 0.00 H new ATOM 0 HG LEU B 115 15.789 13.779 0.766 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.718 13.051 1.938 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.966 11.782 1.933 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.675 12.738 3.405 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.296 15.377 2.051 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.316 15.131 3.489 1.00 0.00 H new ATOM 0 HD23 LEU B 115 15.990 15.925 2.045 1.00 0.00 H new ATOM 550 N TYR B 116 16.806 11.354 -0.319 1.00 0.00 N ATOM 551 CA TYR B 116 16.274 10.195 -1.047 1.00 0.00 C ATOM 552 C TYR B 116 17.357 9.166 -1.419 1.00 0.00 C ATOM 553 O TYR B 116 17.106 7.965 -1.325 1.00 0.00 O ATOM 554 CB TYR B 116 15.504 10.668 -2.289 1.00 0.00 C ATOM 555 CG TYR B 116 14.009 10.780 -2.055 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.465 11.932 -1.452 1.00 0.00 C ATOM 557 CD2 TYR B 116 13.161 9.716 -2.426 1.00 0.00 C ATOM 558 CE1 TYR B 116 12.075 12.031 -1.241 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.771 9.816 -2.228 1.00 0.00 C ATOM 560 CZ TYR B 116 11.224 10.975 -1.640 1.00 0.00 C ATOM 561 OH TYR B 116 9.880 11.063 -1.458 1.00 0.00 O ATOM 0 H TYR B 116 16.779 12.223 -0.853 1.00 0.00 H new ATOM 0 HA TYR B 116 15.590 9.676 -0.375 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.891 11.638 -2.601 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.686 9.973 -3.109 1.00 0.00 H new ATOM 0 HD1 TYR B 116 14.115 12.741 -1.151 1.00 0.00 H new ATOM 0 HD2 TYR B 116 13.579 8.822 -2.863 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.660 12.913 -0.775 1.00 0.00 H new ATOM 0 HE2 TYR B 116 11.123 9.005 -2.526 1.00 0.00 H new ATOM 0 HH TYR B 116 9.451 10.248 -1.791 1.00 0.00 H new ATOM 571 N LEU B 117 18.572 9.594 -1.783 1.00 0.00 N ATOM 572 CA LEU B 117 19.700 8.687 -2.049 1.00 0.00 C ATOM 573 C LEU B 117 20.195 7.975 -0.774 1.00 0.00 C ATOM 574 O LEU B 117 20.577 6.806 -0.832 1.00 0.00 O ATOM 575 CB LEU B 117 20.844 9.466 -2.727 1.00 0.00 C ATOM 576 CG LEU B 117 20.592 9.805 -4.210 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.654 10.797 -4.695 1.00 0.00 C ATOM 578 CD2 LEU B 117 20.656 8.569 -5.116 1.00 0.00 C ATOM 0 H LEU B 117 18.803 10.580 -1.902 1.00 0.00 H new ATOM 0 HA LEU B 117 19.348 7.905 -2.722 1.00 0.00 H new ATOM 0 HB2 LEU B 117 21.011 10.393 -2.178 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.761 8.881 -2.651 1.00 0.00 H new ATOM 0 HG LEU B 117 19.589 10.227 -4.271 1.00 0.00 H new ATOM 0 HD11 LEU B 117 21.476 11.037 -5.743 1.00 0.00 H new ATOM 0 HD12 LEU B 117 21.599 11.709 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU B 117 22.643 10.352 -4.587 1.00 0.00 H new ATOM 0 HD21 LEU B 117 20.471 8.865 -6.149 1.00 0.00 H new ATOM 0 HD22 LEU B 117 21.643 8.113 -5.040 1.00 0.00 H new ATOM 0 HD23 LEU B 117 19.899 7.850 -4.804 1.00 0.00 H new ATOM 590 N VAL B 118 20.144 8.646 0.383 1.00 0.00 N ATOM 591 CA VAL B 118 20.534 8.079 1.686 1.00 0.00 C ATOM 592 C VAL B 118 19.440 7.178 2.280 1.00 0.00 C ATOM 593 O VAL B 118 19.742 6.089 2.773 1.00 0.00 O ATOM 594 CB VAL B 118 20.943 9.212 2.657 1.00 0.00 C ATOM 595 CG1 VAL B 118 21.124 8.732 4.098 1.00 0.00 C ATOM 596 CG2 VAL B 118 22.285 9.808 2.215 1.00 0.00 C ATOM 0 H VAL B 118 19.826 9.613 0.445 1.00 0.00 H new ATOM 0 HA VAL B 118 21.399 7.435 1.528 1.00 0.00 H new ATOM 0 HB VAL B 118 20.134 9.942 2.628 1.00 0.00 H new ATOM 0 HG11 VAL B 118 21.411 9.574 4.729 1.00 0.00 H new ATOM 0 HG12 VAL B 118 20.187 8.309 4.461 1.00 0.00 H new ATOM 0 HG13 VAL B 118 21.903 7.971 4.133 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.572 10.606 2.900 1.00 0.00 H new ATOM 0 HG22 VAL B 118 23.049 9.030 2.223 1.00 0.00 H new ATOM 0 HG23 VAL B 118 22.189 10.212 1.207 1.00 0.00 H new ATOM 606 N CYS B 119 18.173 7.603 2.234 1.00 0.00 N ATOM 607 CA CYS B 119 17.058 6.927 2.909 1.00 0.00 C ATOM 608 C CYS B 119 16.272 5.940 2.015 1.00 0.00 C ATOM 609 O CYS B 119 15.617 5.033 2.532 1.00 0.00 O ATOM 610 CB CYS B 119 16.170 8.014 3.533 1.00 0.00 C ATOM 611 SG CYS B 119 15.012 7.408 4.782 1.00 0.00 S ATOM 0 H CYS B 119 17.888 8.437 1.720 1.00 0.00 H new ATOM 0 HA CYS B 119 17.460 6.276 3.685 1.00 0.00 H new ATOM 0 HB2 CYS B 119 16.809 8.772 3.985 1.00 0.00 H new ATOM 0 HB3 CYS B 119 15.606 8.504 2.740 1.00 0.00 H new