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 5 GLN : amide:sc= 0.857 K(o=2.3,f=1.1) USER MOD Set 1.2: A 19 TYR OH : rot -167:sc= 1.45 USER MOD Single : A 8 THR OG1 : rot -57:sc= 1.22 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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 15 GLN : amide:sc=-0.00598 K(o=-0.006,f=-0.66) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 105 HIS : no HE2:sc= 0.799 K(o=0.8,f=-2.5!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HD1:sc= -0.155 X(o=-0.15,f=-0.2) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 14.385 22.054 7.743 1.00 0.00 N ATOM 11 CA ILE A 2 15.331 21.072 7.165 1.00 0.00 C ATOM 12 C ILE A 2 16.431 21.751 6.336 1.00 0.00 C ATOM 13 O ILE A 2 17.614 21.435 6.488 1.00 0.00 O ATOM 14 CB ILE A 2 14.569 20.038 6.292 1.00 0.00 C ATOM 15 CG1 ILE A 2 13.346 19.391 6.990 1.00 0.00 C ATOM 16 CG2 ILE A 2 15.521 18.945 5.777 1.00 0.00 C ATOM 17 CD1 ILE A 2 13.638 18.655 8.303 1.00 0.00 C ATOM 0 HA ILE A 2 15.814 20.559 7.997 1.00 0.00 H new ATOM 0 HB ILE A 2 14.173 20.610 5.453 1.00 0.00 H new ATOM 0 HG12 ILE A 2 12.611 20.171 7.188 1.00 0.00 H new ATOM 0 HG13 ILE A 2 12.886 18.688 6.296 1.00 0.00 H new ATOM 0 HG21 ILE A 2 14.963 18.234 5.168 1.00 0.00 H new ATOM 0 HG22 ILE A 2 16.306 19.401 5.174 1.00 0.00 H new ATOM 0 HG23 ILE A 2 15.970 18.425 6.623 1.00 0.00 H new ATOM 0 HD11 ILE A 2 12.712 18.243 8.703 1.00 0.00 H new ATOM 0 HD12 ILE A 2 14.345 17.846 8.117 1.00 0.00 H new ATOM 0 HD13 ILE A 2 14.065 19.352 9.024 1.00 0.00 H new ATOM 29 N VAL A 3 16.042 22.697 5.471 1.00 0.00 N ATOM 30 CA VAL A 3 16.935 23.316 4.473 1.00 0.00 C ATOM 31 C VAL A 3 18.098 24.052 5.119 1.00 0.00 C ATOM 32 O VAL A 3 19.247 23.905 4.712 1.00 0.00 O ATOM 33 CB VAL A 3 16.137 24.213 3.507 1.00 0.00 C ATOM 34 CG1 VAL A 3 15.920 25.672 3.924 1.00 0.00 C ATOM 35 CG2 VAL A 3 16.773 24.195 2.111 1.00 0.00 C ATOM 0 H VAL A 3 15.089 23.060 5.441 1.00 0.00 H new ATOM 0 HA VAL A 3 17.380 22.514 3.884 1.00 0.00 H new ATOM 0 HB VAL A 3 15.144 23.764 3.521 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.345 26.188 3.155 1.00 0.00 H new ATOM 0 HG12 VAL A 3 15.375 25.704 4.867 1.00 0.00 H new ATOM 0 HG13 VAL A 3 16.885 26.163 4.046 1.00 0.00 H new ATOM 0 HG21 VAL A 3 16.197 24.833 1.441 1.00 0.00 H new ATOM 0 HG22 VAL A 3 17.797 24.564 2.173 1.00 0.00 H new ATOM 0 HG23 VAL A 3 16.777 23.175 1.726 1.00 0.00 H new ATOM 45 N GLU A 4 17.785 24.801 6.170 1.00 0.00 N ATOM 46 CA GLU A 4 18.730 25.664 6.888 1.00 0.00 C ATOM 47 C GLU A 4 19.959 24.882 7.381 1.00 0.00 C ATOM 48 O GLU A 4 21.096 25.313 7.173 1.00 0.00 O ATOM 49 CB GLU A 4 18.028 26.313 8.093 1.00 0.00 C ATOM 50 CG GLU A 4 16.862 27.234 7.706 1.00 0.00 C ATOM 51 CD GLU A 4 16.137 27.748 8.962 1.00 0.00 C ATOM 52 OE1 GLU A 4 15.281 27.005 9.504 1.00 0.00 O ATOM 53 OE2 GLU A 4 16.412 28.884 9.419 1.00 0.00 O ATOM 0 H GLU A 4 16.843 24.829 6.561 1.00 0.00 H new ATOM 0 HA GLU A 4 19.072 26.429 6.191 1.00 0.00 H new ATOM 0 HB2 GLU A 4 17.656 25.528 8.752 1.00 0.00 H new ATOM 0 HB3 GLU A 4 18.759 26.887 8.662 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.235 28.077 7.124 1.00 0.00 H new ATOM 0 HG3 GLU A 4 16.161 26.694 7.070 1.00 0.00 H new ATOM 60 N GLN A 5 19.740 23.709 7.983 1.00 0.00 N ATOM 61 CA GLN A 5 20.774 22.950 8.690 1.00 0.00 C ATOM 62 C GLN A 5 21.873 22.407 7.762 1.00 0.00 C ATOM 63 O GLN A 5 23.045 22.432 8.146 1.00 0.00 O ATOM 64 CB GLN A 5 20.090 21.838 9.506 1.00 0.00 C ATOM 65 CG GLN A 5 21.071 21.084 10.417 1.00 0.00 C ATOM 66 CD GLN A 5 20.358 20.328 11.537 1.00 0.00 C ATOM 67 OE1 GLN A 5 20.331 20.748 12.686 1.00 0.00 O ATOM 68 NE2 GLN A 5 19.753 19.192 11.268 1.00 0.00 N ATOM 0 H GLN A 5 18.827 23.255 7.993 1.00 0.00 H new ATOM 0 HA GLN A 5 21.302 23.625 9.364 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.297 22.274 10.114 1.00 0.00 H new ATOM 0 HB3 GLN A 5 19.617 21.131 8.824 1.00 0.00 H new ATOM 0 HG2 GLN A 5 21.651 20.381 9.819 1.00 0.00 H new ATOM 0 HG3 GLN A 5 21.777 21.792 10.852 1.00 0.00 H new ATOM 0 HE21 GLN A 5 19.762 18.822 10.318 1.00 0.00 H new ATOM 0 HE22 GLN A 5 19.275 18.681 12.010 1.00 0.00 H new ATOM 77 N CYS A 6 21.520 21.976 6.544 1.00 0.00 N ATOM 78 CA CYS A 6 22.491 21.508 5.543 1.00 0.00 C ATOM 79 C CYS A 6 22.903 22.577 4.521 1.00 0.00 C ATOM 80 O CYS A 6 23.911 22.407 3.833 1.00 0.00 O ATOM 81 CB CYS A 6 21.978 20.242 4.849 1.00 0.00 C ATOM 82 SG CYS A 6 21.534 18.884 5.957 1.00 0.00 S ATOM 0 H CYS A 6 20.552 21.941 6.223 1.00 0.00 H new ATOM 0 HA CYS A 6 23.402 21.272 6.093 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.104 20.503 4.252 1.00 0.00 H new ATOM 0 HB3 CYS A 6 22.744 19.890 4.157 1.00 0.00 H new ATOM 87 N CYS A 7 22.164 23.680 4.406 1.00 0.00 N ATOM 88 CA CYS A 7 22.500 24.757 3.476 1.00 0.00 C ATOM 89 C CYS A 7 23.479 25.764 4.107 1.00 0.00 C ATOM 90 O CYS A 7 24.437 26.184 3.452 1.00 0.00 O ATOM 91 CB CYS A 7 21.196 25.373 2.968 1.00 0.00 C ATOM 92 SG CYS A 7 21.379 26.550 1.606 1.00 0.00 S ATOM 0 H CYS A 7 21.320 23.852 4.952 1.00 0.00 H new ATOM 0 HA CYS A 7 23.041 24.369 2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.534 24.569 2.646 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.703 25.877 3.799 1.00 0.00 H new ATOM 97 N THR A 8 23.319 26.088 5.398 1.00 0.00 N ATOM 98 CA THR A 8 24.205 27.028 6.126 1.00 0.00 C ATOM 99 C THR A 8 25.453 26.368 6.738 1.00 0.00 C ATOM 100 O THR A 8 26.435 27.062 7.009 1.00 0.00 O ATOM 101 CB THR A 8 23.458 27.806 7.223 1.00 0.00 C ATOM 102 OG1 THR A 8 22.996 26.951 8.245 1.00 0.00 O ATOM 103 CG2 THR A 8 22.268 28.603 6.679 1.00 0.00 C ATOM 0 H THR A 8 22.570 25.707 5.976 1.00 0.00 H new ATOM 0 HA THR A 8 24.543 27.721 5.355 1.00 0.00 H new ATOM 0 HB THR A 8 24.189 28.505 7.629 1.00 0.00 H new ATOM 0 HG1 THR A 8 22.419 26.260 7.858 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.779 29.131 7.498 1.00 0.00 H new ATOM 0 HG22 THR A 8 22.620 29.324 5.941 1.00 0.00 H new ATOM 0 HG23 THR A 8 21.557 27.922 6.211 1.00 0.00 H new ATOM 111 N SER A 9 25.448 25.042 6.917 1.00 0.00 N ATOM 112 CA SER A 9 26.552 24.224 7.460 1.00 0.00 C ATOM 113 C SER A 9 26.630 22.859 6.765 1.00 0.00 C ATOM 114 O SER A 9 25.646 22.402 6.182 1.00 0.00 O ATOM 115 CB SER A 9 26.348 23.982 8.966 1.00 0.00 C ATOM 116 OG SER A 9 26.419 25.185 9.710 1.00 0.00 O ATOM 0 H SER A 9 24.634 24.476 6.676 1.00 0.00 H new ATOM 0 HA SER A 9 27.476 24.774 7.284 1.00 0.00 H new ATOM 0 HB2 SER A 9 25.379 23.511 9.130 1.00 0.00 H new ATOM 0 HB3 SER A 9 27.106 23.287 9.328 1.00 0.00 H new ATOM 0 HG SER A 9 26.283 24.990 10.661 1.00 0.00 H new ATOM 122 N ILE A 10 27.772 22.165 6.844 1.00 0.00 N ATOM 123 CA ILE A 10 27.912 20.791 6.326 1.00 0.00 C ATOM 124 C ILE A 10 27.016 19.780 7.070 1.00 0.00 C ATOM 125 O ILE A 10 26.797 19.905 8.277 1.00 0.00 O ATOM 126 CB ILE A 10 29.388 20.318 6.312 1.00 0.00 C ATOM 127 CG1 ILE A 10 30.043 20.335 7.715 1.00 0.00 C ATOM 128 CG2 ILE A 10 30.205 21.125 5.291 1.00 0.00 C ATOM 129 CD1 ILE A 10 31.500 19.851 7.740 1.00 0.00 C ATOM 0 H ILE A 10 28.624 22.535 7.266 1.00 0.00 H new ATOM 0 HA ILE A 10 27.566 20.828 5.293 1.00 0.00 H new ATOM 0 HB ILE A 10 29.385 19.273 6.001 1.00 0.00 H new ATOM 0 HG12 ILE A 10 30.003 21.351 8.109 1.00 0.00 H new ATOM 0 HG13 ILE A 10 29.454 19.710 8.386 1.00 0.00 H new ATOM 0 HG21 ILE A 10 31.238 20.778 5.296 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.781 20.988 4.296 1.00 0.00 H new ATOM 0 HG23 ILE A 10 30.176 22.182 5.556 1.00 0.00 H new ATOM 0 HD11 ILE A 10 31.881 19.895 8.760 1.00 0.00 H new ATOM 0 HD12 ILE A 10 31.548 18.824 7.379 1.00 0.00 H new ATOM 0 HD13 ILE A 10 32.107 20.490 7.098 1.00 0.00 H new ATOM 141 N CYS A 11 26.536 18.755 6.356 1.00 0.00 N ATOM 142 CA CYS A 11 25.707 17.670 6.902 1.00 0.00 C ATOM 143 C CYS A 11 26.332 16.272 6.754 1.00 0.00 C ATOM 144 O CYS A 11 27.097 16.008 5.821 1.00 0.00 O ATOM 145 CB CYS A 11 24.307 17.715 6.270 1.00 0.00 C ATOM 146 SG CYS A 11 23.133 18.722 7.205 1.00 0.00 S ATOM 0 H CYS A 11 26.717 18.653 5.357 1.00 0.00 H new ATOM 0 HA CYS A 11 25.635 17.843 7.976 1.00 0.00 H new ATOM 0 HB2 CYS A 11 24.386 18.108 5.256 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.920 16.699 6.189 1.00 0.00 H new ATOM 151 N SER A 12 25.946 15.372 7.665 1.00 0.00 N ATOM 152 CA SER A 12 26.320 13.950 7.696 1.00 0.00 C ATOM 153 C SER A 12 25.207 13.051 7.142 1.00 0.00 C ATOM 154 O SER A 12 24.035 13.434 7.124 1.00 0.00 O ATOM 155 CB SER A 12 26.618 13.507 9.140 1.00 0.00 C ATOM 156 OG SER A 12 27.624 14.302 9.746 1.00 0.00 O ATOM 0 H SER A 12 25.334 15.626 8.440 1.00 0.00 H new ATOM 0 HA SER A 12 27.206 13.845 7.070 1.00 0.00 H new ATOM 0 HB2 SER A 12 25.705 13.566 9.732 1.00 0.00 H new ATOM 0 HB3 SER A 12 26.932 12.463 9.141 1.00 0.00 H new ATOM 0 HG SER A 12 27.781 13.989 10.661 1.00 0.00 H new ATOM 162 N LEU A 13 25.545 11.802 6.798 1.00 0.00 N ATOM 163 CA LEU A 13 24.567 10.755 6.459 1.00 0.00 C ATOM 164 C LEU A 13 23.508 10.586 7.560 1.00 0.00 C ATOM 165 O LEU A 13 22.318 10.494 7.271 1.00 0.00 O ATOM 166 CB LEU A 13 25.300 9.417 6.240 1.00 0.00 C ATOM 167 CG LEU A 13 26.277 9.380 5.052 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.967 8.016 4.993 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.558 9.604 3.726 1.00 0.00 C ATOM 0 H LEU A 13 26.513 11.485 6.746 1.00 0.00 H new ATOM 0 HA LEU A 13 24.055 11.058 5.546 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.851 9.173 7.148 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.555 8.634 6.099 1.00 0.00 H new ATOM 0 HG LEU A 13 27.003 10.179 5.203 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.658 7.994 4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 13 27.518 7.846 5.918 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.218 7.234 4.868 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.280 9.571 2.910 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.811 8.824 3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.068 10.578 3.738 1.00 0.00 H new ATOM 181 N TYR A 14 23.926 10.636 8.828 1.00 0.00 N ATOM 182 CA TYR A 14 23.050 10.502 9.997 1.00 0.00 C ATOM 183 C TYR A 14 22.007 11.635 10.128 1.00 0.00 C ATOM 184 O TYR A 14 20.984 11.448 10.788 1.00 0.00 O ATOM 185 CB TYR A 14 23.924 10.414 11.260 1.00 0.00 C ATOM 186 CG TYR A 14 25.039 9.379 11.181 1.00 0.00 C ATOM 187 CD1 TYR A 14 24.723 8.006 11.133 1.00 0.00 C ATOM 188 CD2 TYR A 14 26.387 9.790 11.115 1.00 0.00 C ATOM 189 CE1 TYR A 14 25.747 7.046 11.031 1.00 0.00 C ATOM 190 CE2 TYR A 14 27.413 8.831 11.010 1.00 0.00 C ATOM 191 CZ TYR A 14 27.097 7.456 10.969 1.00 0.00 C ATOM 192 OH TYR A 14 28.096 6.535 10.868 1.00 0.00 O ATOM 0 H TYR A 14 24.906 10.774 9.077 1.00 0.00 H new ATOM 0 HA TYR A 14 22.467 9.590 9.868 1.00 0.00 H new ATOM 0 HB2 TYR A 14 24.365 11.392 11.451 1.00 0.00 H new ATOM 0 HB3 TYR A 14 23.287 10.180 12.113 1.00 0.00 H new ATOM 0 HD1 TYR A 14 23.691 7.690 11.175 1.00 0.00 H new ATOM 0 HD2 TYR A 14 26.632 10.841 11.145 1.00 0.00 H new ATOM 0 HE1 TYR A 14 25.500 5.995 11.000 1.00 0.00 H new ATOM 0 HE2 TYR A 14 28.444 9.148 10.961 1.00 0.00 H new ATOM 0 HH TYR A 14 28.962 6.993 10.836 1.00 0.00 H new ATOM 202 N GLN A 15 22.233 12.791 9.489 1.00 0.00 N ATOM 203 CA GLN A 15 21.257 13.885 9.402 1.00 0.00 C ATOM 204 C GLN A 15 20.302 13.671 8.218 1.00 0.00 C ATOM 205 O GLN A 15 19.086 13.725 8.377 1.00 0.00 O ATOM 206 CB GLN A 15 21.982 15.242 9.301 1.00 0.00 C ATOM 207 CG GLN A 15 22.861 15.594 10.518 1.00 0.00 C ATOM 208 CD GLN A 15 22.094 15.840 11.822 1.00 0.00 C ATOM 209 OE1 GLN A 15 20.872 15.885 11.891 1.00 0.00 O ATOM 210 NE2 GLN A 15 22.794 16.028 12.921 1.00 0.00 N ATOM 0 H GLN A 15 23.111 12.995 9.012 1.00 0.00 H new ATOM 0 HA GLN A 15 20.656 13.890 10.312 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.606 15.240 8.407 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.238 16.027 9.168 1.00 0.00 H new ATOM 0 HG2 GLN A 15 23.572 14.784 10.680 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.442 16.486 10.282 1.00 0.00 H new ATOM 0 HE21 GLN A 15 23.813 15.995 12.889 1.00 0.00 H new ATOM 0 HE22 GLN A 15 22.317 16.206 13.805 1.00 0.00 H new ATOM 219 N LEU A 16 20.842 13.337 7.041 1.00 0.00 N ATOM 220 CA LEU A 16 20.066 13.081 5.819 1.00 0.00 C ATOM 221 C LEU A 16 19.126 11.864 5.951 1.00 0.00 C ATOM 222 O LEU A 16 18.029 11.871 5.394 1.00 0.00 O ATOM 223 CB LEU A 16 21.051 12.906 4.649 1.00 0.00 C ATOM 224 CG LEU A 16 21.816 14.196 4.281 1.00 0.00 C ATOM 225 CD1 LEU A 16 23.001 13.829 3.388 1.00 0.00 C ATOM 226 CD2 LEU A 16 20.915 15.191 3.547 1.00 0.00 C ATOM 0 H LEU A 16 21.848 13.235 6.907 1.00 0.00 H new ATOM 0 HA LEU A 16 19.412 13.933 5.635 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.771 12.128 4.905 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.503 12.557 3.774 1.00 0.00 H new ATOM 0 HG LEU A 16 22.160 14.669 5.201 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.549 14.733 3.121 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.663 13.148 3.923 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.637 13.345 2.482 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.486 16.087 3.303 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.543 14.736 2.629 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.073 15.459 4.186 1.00 0.00 H new ATOM 238 N GLU A 17 19.510 10.852 6.734 1.00 0.00 N ATOM 239 CA GLU A 17 18.675 9.683 7.046 1.00 0.00 C ATOM 240 C GLU A 17 17.537 9.991 8.047 1.00 0.00 C ATOM 241 O GLU A 17 16.587 9.217 8.165 1.00 0.00 O ATOM 242 CB GLU A 17 19.581 8.555 7.577 1.00 0.00 C ATOM 243 CG GLU A 17 19.011 7.159 7.303 1.00 0.00 C ATOM 244 CD GLU A 17 19.914 6.063 7.906 1.00 0.00 C ATOM 245 OE1 GLU A 17 19.743 5.720 9.101 1.00 0.00 O ATOM 246 OE2 GLU A 17 20.796 5.527 7.191 1.00 0.00 O ATOM 0 H GLU A 17 20.427 10.819 7.179 1.00 0.00 H new ATOM 0 HA GLU A 17 18.179 9.373 6.126 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.565 8.638 7.116 1.00 0.00 H new ATOM 0 HB3 GLU A 17 19.720 8.682 8.651 1.00 0.00 H new ATOM 0 HG2 GLU A 17 18.009 7.082 7.725 1.00 0.00 H new ATOM 0 HG3 GLU A 17 18.916 7.006 6.228 1.00 0.00 H new ATOM 253 N ASN A 18 17.601 11.120 8.765 1.00 0.00 N ATOM 254 CA ASN A 18 16.604 11.513 9.768 1.00 0.00 C ATOM 255 C ASN A 18 15.419 12.297 9.165 1.00 0.00 C ATOM 256 O ASN A 18 14.302 12.220 9.680 1.00 0.00 O ATOM 257 CB ASN A 18 17.323 12.308 10.873 1.00 0.00 C ATOM 258 CG ASN A 18 16.400 12.643 12.033 1.00 0.00 C ATOM 259 OD1 ASN A 18 15.928 11.773 12.755 1.00 0.00 O ATOM 260 ND2 ASN A 18 16.104 13.905 12.254 1.00 0.00 N ATOM 0 H ASN A 18 18.358 11.796 8.663 1.00 0.00 H new ATOM 0 HA ASN A 18 16.154 10.615 10.191 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.171 11.730 11.241 1.00 0.00 H new ATOM 0 HB3 ASN A 18 17.724 13.230 10.452 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.484 14.156 13.024 1.00 0.00 H new ATOM 0 HD22 ASN A 18 16.495 14.633 11.656 1.00 0.00 H new ATOM 267 N TYR A 19 15.650 13.039 8.076 1.00 0.00 N ATOM 268 CA TYR A 19 14.657 13.936 7.465 1.00 0.00 C ATOM 269 C TYR A 19 13.525 13.241 6.688 1.00 0.00 C ATOM 270 O TYR A 19 12.478 13.856 6.469 1.00 0.00 O ATOM 271 CB TYR A 19 15.387 14.889 6.510 1.00 0.00 C ATOM 272 CG TYR A 19 16.532 15.694 7.100 1.00 0.00 C ATOM 273 CD1 TYR A 19 16.463 16.215 8.409 1.00 0.00 C ATOM 274 CD2 TYR A 19 17.655 15.970 6.297 1.00 0.00 C ATOM 275 CE1 TYR A 19 17.503 17.021 8.906 1.00 0.00 C ATOM 276 CE2 TYR A 19 18.709 16.751 6.801 1.00 0.00 C ATOM 277 CZ TYR A 19 18.632 17.291 8.105 1.00 0.00 C ATOM 278 OH TYR A 19 19.622 18.090 8.582 1.00 0.00 O ATOM 0 H TYR A 19 16.544 13.035 7.586 1.00 0.00 H new ATOM 0 HA TYR A 19 14.173 14.449 8.296 1.00 0.00 H new ATOM 0 HB2 TYR A 19 15.775 14.305 5.676 1.00 0.00 H new ATOM 0 HB3 TYR A 19 14.656 15.586 6.099 1.00 0.00 H new ATOM 0 HD1 TYR A 19 15.609 15.994 9.032 1.00 0.00 H new ATOM 0 HD2 TYR A 19 17.707 15.580 5.291 1.00 0.00 H new ATOM 0 HE1 TYR A 19 17.437 17.434 9.902 1.00 0.00 H new ATOM 0 HE2 TYR A 19 19.580 16.939 6.191 1.00 0.00 H new ATOM 0 HH TYR A 19 20.216 18.349 7.847 1.00 0.00 H new ATOM 288 N CYS A 20 13.717 11.996 6.241 1.00 0.00 N ATOM 289 CA CYS A 20 12.773 11.310 5.355 1.00 0.00 C ATOM 290 C CYS A 20 11.435 10.933 6.027 1.00 0.00 C ATOM 291 O CYS A 20 11.363 10.644 7.227 1.00 0.00 O ATOM 292 CB CYS A 20 13.447 10.088 4.728 1.00 0.00 C ATOM 293 SG CYS A 20 14.168 8.917 5.909 1.00 0.00 S ATOM 0 H CYS A 20 14.533 11.435 6.484 1.00 0.00 H new ATOM 0 HA CYS A 20 12.503 12.022 4.575 1.00 0.00 H new ATOM 0 HB2 CYS A 20 12.713 9.560 4.119 1.00 0.00 H new ATOM 0 HB3 CYS A 20 14.233 10.431 4.055 1.00 0.00 H new ATOM 390 N HIS B 105 27.807 20.923 2.066 1.00 0.00 N ATOM 391 CA HIS B 105 26.599 21.751 2.020 1.00 0.00 C ATOM 392 C HIS B 105 25.612 21.201 0.977 1.00 0.00 C ATOM 393 O HIS B 105 26.001 20.817 -0.128 1.00 0.00 O ATOM 394 CB HIS B 105 26.942 23.219 1.716 1.00 0.00 C ATOM 395 CG HIS B 105 27.635 23.956 2.839 1.00 0.00 C ATOM 396 ND1 HIS B 105 27.108 24.995 3.574 1.00 0.00 N ATOM 397 CD2 HIS B 105 28.926 23.782 3.265 1.00 0.00 C ATOM 398 CE1 HIS B 105 28.053 25.433 4.421 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.181 24.714 4.280 1.00 0.00 N ATOM 0 HA HIS B 105 26.127 21.714 3.002 1.00 0.00 H new ATOM 0 HB2 HIS B 105 27.578 23.253 0.832 1.00 0.00 H new ATOM 0 HB3 HIS B 105 26.022 23.748 1.467 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.162 25.368 3.489 1.00 0.00 H new ATOM 0 HD2 HIS B 105 29.626 23.053 2.884 1.00 0.00 H new ATOM 0 HE1 HIS B 105 27.925 26.248 5.118 1.00 0.00 H new ATOM 407 N LEU B 106 24.326 21.181 1.329 1.00 0.00 N ATOM 408 CA LEU B 106 23.209 20.700 0.510 1.00 0.00 C ATOM 409 C LEU B 106 22.000 21.620 0.710 1.00 0.00 C ATOM 410 O LEU B 106 21.570 21.843 1.841 1.00 0.00 O ATOM 411 CB LEU B 106 22.851 19.259 0.920 1.00 0.00 C ATOM 412 CG LEU B 106 23.930 18.206 0.628 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.592 16.917 1.369 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.049 17.901 -0.858 1.00 0.00 C ATOM 0 H LEU B 106 24.018 21.517 2.241 1.00 0.00 H new ATOM 0 HA LEU B 106 23.495 20.708 -0.542 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.634 19.246 1.988 1.00 0.00 H new ATOM 0 HB3 LEU B 106 21.935 18.969 0.405 1.00 0.00 H new ATOM 0 HG LEU B 106 24.883 18.612 0.967 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.357 16.168 1.163 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.555 17.112 2.441 1.00 0.00 H new ATOM 0 HD13 LEU B 106 22.623 16.548 1.033 1.00 0.00 H new ATOM 0 HD21 LEU B 106 24.824 17.151 -1.015 1.00 0.00 H new ATOM 0 HD22 LEU B 106 23.097 17.521 -1.229 1.00 0.00 H new ATOM 0 HD23 LEU B 106 24.311 18.812 -1.397 1.00 0.00 H new ATOM 426 N CYS B 107 21.437 22.138 -0.381 1.00 0.00 N ATOM 427 CA CYS B 107 20.355 23.126 -0.343 1.00 0.00 C ATOM 428 C CYS B 107 19.270 22.803 -1.381 1.00 0.00 C ATOM 429 O CYS B 107 19.574 22.297 -2.464 1.00 0.00 O ATOM 430 CB CYS B 107 20.962 24.516 -0.569 1.00 0.00 C ATOM 431 SG CYS B 107 20.056 25.878 0.211 1.00 0.00 S ATOM 0 H CYS B 107 21.721 21.882 -1.327 1.00 0.00 H new ATOM 0 HA CYS B 107 19.865 23.101 0.630 1.00 0.00 H new ATOM 0 HB2 CYS B 107 21.985 24.516 -0.192 1.00 0.00 H new ATOM 0 HB3 CYS B 107 21.018 24.703 -1.641 1.00 0.00 H new ATOM 436 N GLY B 108 18.006 23.089 -1.051 1.00 0.00 N ATOM 437 CA GLY B 108 16.857 22.908 -1.948 1.00 0.00 C ATOM 438 C GLY B 108 16.772 21.499 -2.544 1.00 0.00 C ATOM 439 O GLY B 108 16.837 20.500 -1.823 1.00 0.00 O ATOM 0 H GLY B 108 17.747 23.460 -0.137 1.00 0.00 H new ATOM 0 HA2 GLY B 108 15.939 23.119 -1.399 1.00 0.00 H new ATOM 0 HA3 GLY B 108 16.919 23.635 -2.758 1.00 0.00 H new ATOM 443 N SER B 109 16.672 21.412 -3.872 1.00 0.00 N ATOM 444 CA SER B 109 16.615 20.153 -4.630 1.00 0.00 C ATOM 445 C SER B 109 17.800 19.210 -4.374 1.00 0.00 C ATOM 446 O SER B 109 17.610 17.995 -4.385 1.00 0.00 O ATOM 447 CB SER B 109 16.545 20.449 -6.134 1.00 0.00 C ATOM 448 OG SER B 109 17.575 21.344 -6.528 1.00 0.00 O ATOM 0 H SER B 109 16.627 22.237 -4.470 1.00 0.00 H new ATOM 0 HA SER B 109 15.718 19.643 -4.280 1.00 0.00 H new ATOM 0 HB2 SER B 109 16.633 19.519 -6.695 1.00 0.00 H new ATOM 0 HB3 SER B 109 15.573 20.878 -6.378 1.00 0.00 H new ATOM 0 HG SER B 109 17.509 21.515 -7.491 1.00 0.00 H new ATOM 454 N HIS B 110 19.000 19.726 -4.084 1.00 0.00 N ATOM 455 CA HIS B 110 20.171 18.889 -3.797 1.00 0.00 C ATOM 456 C HIS B 110 20.053 18.186 -2.434 1.00 0.00 C ATOM 457 O HIS B 110 20.467 17.036 -2.291 1.00 0.00 O ATOM 458 CB HIS B 110 21.455 19.731 -3.882 1.00 0.00 C ATOM 459 CG HIS B 110 22.722 18.945 -4.150 1.00 0.00 C ATOM 460 ND1 HIS B 110 24.004 19.442 -4.048 1.00 0.00 N ATOM 461 CD2 HIS B 110 22.834 17.648 -4.588 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.865 18.469 -4.394 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.197 17.355 -4.740 1.00 0.00 N ATOM 0 H HIS B 110 19.186 20.728 -4.042 1.00 0.00 H new ATOM 0 HA HIS B 110 20.218 18.104 -4.552 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.333 20.473 -4.671 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.576 20.277 -2.946 1.00 0.00 H new ATOM 0 HD2 HIS B 110 22.015 16.971 -4.782 1.00 0.00 H new ATOM 0 HE1 HIS B 110 25.940 18.568 -4.394 1.00 0.00 H new ATOM 0 HE2 HIS B 110 24.601 16.472 -5.051 1.00 0.00 H new ATOM 471 N LEU B 111 19.424 18.840 -1.450 1.00 0.00 N ATOM 472 CA LEU B 111 19.129 18.272 -0.132 1.00 0.00 C ATOM 473 C LEU B 111 18.028 17.198 -0.238 1.00 0.00 C ATOM 474 O LEU B 111 18.177 16.105 0.309 1.00 0.00 O ATOM 475 CB LEU B 111 18.742 19.435 0.809 1.00 0.00 C ATOM 476 CG LEU B 111 19.072 19.239 2.300 1.00 0.00 C ATOM 477 CD1 LEU B 111 18.576 20.454 3.070 1.00 0.00 C ATOM 478 CD2 LEU B 111 18.405 18.017 2.927 1.00 0.00 C ATOM 0 H LEU B 111 19.099 19.801 -1.552 1.00 0.00 H new ATOM 0 HA LEU B 111 20.002 17.765 0.279 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.244 20.338 0.462 1.00 0.00 H new ATOM 0 HB3 LEU B 111 17.670 19.610 0.715 1.00 0.00 H new ATOM 0 HG LEU B 111 20.152 19.100 2.357 1.00 0.00 H new ATOM 0 HD11 LEU B 111 18.802 20.331 4.129 1.00 0.00 H new ATOM 0 HD12 LEU B 111 19.071 21.350 2.695 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.499 20.553 2.938 1.00 0.00 H new ATOM 0 HD21 LEU B 111 18.686 17.948 3.978 1.00 0.00 H new ATOM 0 HD22 LEU B 111 17.322 18.112 2.847 1.00 0.00 H new ATOM 0 HD23 LEU B 111 18.730 17.117 2.405 1.00 0.00 H new ATOM 490 N VAL B 112 16.969 17.469 -1.014 1.00 0.00 N ATOM 491 CA VAL B 112 15.902 16.491 -1.305 1.00 0.00 C ATOM 492 C VAL B 112 16.461 15.259 -2.027 1.00 0.00 C ATOM 493 O VAL B 112 16.179 14.131 -1.628 1.00 0.00 O ATOM 494 CB VAL B 112 14.766 17.134 -2.124 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.670 16.122 -2.492 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.092 18.270 -1.338 1.00 0.00 C ATOM 0 H VAL B 112 16.825 18.375 -1.461 1.00 0.00 H new ATOM 0 HA VAL B 112 15.487 16.164 -0.351 1.00 0.00 H new ATOM 0 HB VAL B 112 15.234 17.515 -3.032 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.892 16.622 -3.068 1.00 0.00 H new ATOM 0 HG12 VAL B 112 14.102 15.318 -3.087 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.237 15.707 -1.582 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.294 18.706 -1.940 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.673 17.874 -0.413 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.830 19.037 -1.103 1.00 0.00 H new ATOM 506 N GLU B 113 17.307 15.448 -3.042 1.00 0.00 N ATOM 507 CA GLU B 113 17.966 14.344 -3.748 1.00 0.00 C ATOM 508 C GLU B 113 18.880 13.538 -2.811 1.00 0.00 C ATOM 509 O GLU B 113 18.844 12.308 -2.832 1.00 0.00 O ATOM 510 CB GLU B 113 18.739 14.898 -4.956 1.00 0.00 C ATOM 511 CG GLU B 113 19.352 13.795 -5.825 1.00 0.00 C ATOM 512 CD GLU B 113 19.947 14.386 -7.120 1.00 0.00 C ATOM 513 OE1 GLU B 113 21.122 14.830 -7.104 1.00 0.00 O ATOM 514 OE2 GLU B 113 19.251 14.399 -8.168 1.00 0.00 O ATOM 0 H GLU B 113 17.555 16.371 -3.399 1.00 0.00 H new ATOM 0 HA GLU B 113 17.204 13.652 -4.107 1.00 0.00 H new ATOM 0 HB2 GLU B 113 18.067 15.503 -5.565 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.531 15.558 -4.603 1.00 0.00 H new ATOM 0 HG2 GLU B 113 20.130 13.275 -5.266 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.590 13.056 -6.073 1.00 0.00 H new ATOM 521 N ALA B 114 19.644 14.203 -1.941 1.00 0.00 N ATOM 522 CA ALA B 114 20.520 13.540 -0.980 1.00 0.00 C ATOM 523 C ALA B 114 19.750 12.685 0.045 1.00 0.00 C ATOM 524 O ALA B 114 20.117 11.531 0.264 1.00 0.00 O ATOM 525 CB ALA B 114 21.402 14.593 -0.306 1.00 0.00 C ATOM 0 H ALA B 114 19.670 15.221 -1.885 1.00 0.00 H new ATOM 0 HA ALA B 114 21.150 12.832 -1.519 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.061 14.109 0.415 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.001 15.103 -1.060 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.773 15.319 0.209 1.00 0.00 H new ATOM 531 N LEU B 115 18.644 13.173 0.626 1.00 0.00 N ATOM 532 CA LEU B 115 17.826 12.355 1.539 1.00 0.00 C ATOM 533 C LEU B 115 17.095 11.214 0.805 1.00 0.00 C ATOM 534 O LEU B 115 16.956 10.129 1.370 1.00 0.00 O ATOM 535 CB LEU B 115 16.943 13.236 2.450 1.00 0.00 C ATOM 536 CG LEU B 115 15.828 14.062 1.781 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.542 13.266 1.544 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.451 15.250 2.664 1.00 0.00 C ATOM 0 H LEU B 115 18.296 14.121 0.483 1.00 0.00 H new ATOM 0 HA LEU B 115 18.492 11.833 2.226 1.00 0.00 H new ATOM 0 HB2 LEU B 115 16.481 12.590 3.196 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.596 13.925 2.986 1.00 0.00 H new ATOM 0 HG LEU B 115 16.235 14.374 0.819 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.799 13.908 1.070 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.754 12.416 0.895 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.156 12.906 2.498 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.662 15.827 2.181 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.097 14.888 3.629 1.00 0.00 H new ATOM 0 HD23 LEU B 115 16.325 15.884 2.813 1.00 0.00 H new ATOM 550 N TYR B 116 16.744 11.392 -0.475 1.00 0.00 N ATOM 551 CA TYR B 116 16.243 10.302 -1.334 1.00 0.00 C ATOM 552 C TYR B 116 17.317 9.262 -1.719 1.00 0.00 C ATOM 553 O TYR B 116 16.975 8.135 -2.077 1.00 0.00 O ATOM 554 CB TYR B 116 15.573 10.885 -2.589 1.00 0.00 C ATOM 555 CG TYR B 116 14.058 10.951 -2.504 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.303 9.762 -2.601 1.00 0.00 C ATOM 557 CD2 TYR B 116 13.397 12.184 -2.342 1.00 0.00 C ATOM 558 CE1 TYR B 116 11.897 9.801 -2.513 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.991 12.232 -2.270 1.00 0.00 C ATOM 560 CZ TYR B 116 11.243 11.037 -2.343 1.00 0.00 C ATOM 561 OH TYR B 116 9.894 11.080 -2.206 1.00 0.00 O ATOM 0 H TYR B 116 16.798 12.294 -0.948 1.00 0.00 H new ATOM 0 HA TYR B 116 15.508 9.757 -0.741 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.961 11.888 -2.763 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.853 10.281 -3.452 1.00 0.00 H new ATOM 0 HD1 TYR B 116 13.806 8.817 -2.743 1.00 0.00 H new ATOM 0 HD2 TYR B 116 13.970 13.097 -2.273 1.00 0.00 H new ATOM 0 HE1 TYR B 116 11.324 8.888 -2.576 1.00 0.00 H new ATOM 0 HE2 TYR B 116 11.487 13.181 -2.159 1.00 0.00 H new ATOM 0 HH TYR B 116 9.606 12.010 -2.097 1.00 0.00 H new ATOM 571 N LEU B 117 18.608 9.595 -1.622 1.00 0.00 N ATOM 572 CA LEU B 117 19.720 8.652 -1.814 1.00 0.00 C ATOM 573 C LEU B 117 20.104 7.933 -0.507 1.00 0.00 C ATOM 574 O LEU B 117 20.352 6.729 -0.522 1.00 0.00 O ATOM 575 CB LEU B 117 20.921 9.386 -2.453 1.00 0.00 C ATOM 576 CG LEU B 117 21.108 9.184 -3.973 1.00 0.00 C ATOM 577 CD1 LEU B 117 21.492 7.741 -4.311 1.00 0.00 C ATOM 578 CD2 LEU B 117 19.878 9.562 -4.799 1.00 0.00 C ATOM 0 H LEU B 117 18.917 10.542 -1.404 1.00 0.00 H new ATOM 0 HA LEU B 117 19.394 7.868 -2.497 1.00 0.00 H new ATOM 0 HB2 LEU B 117 20.814 10.453 -2.259 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.831 9.060 -1.949 1.00 0.00 H new ATOM 0 HG LEU B 117 21.918 9.862 -4.241 1.00 0.00 H new ATOM 0 HD11 LEU B 117 21.614 7.640 -5.389 1.00 0.00 H new ATOM 0 HD12 LEU B 117 22.429 7.488 -3.814 1.00 0.00 H new ATOM 0 HD13 LEU B 117 20.707 7.066 -3.970 1.00 0.00 H new ATOM 0 HD21 LEU B 117 20.084 9.394 -5.856 1.00 0.00 H new ATOM 0 HD22 LEU B 117 19.031 8.948 -4.492 1.00 0.00 H new ATOM 0 HD23 LEU B 117 19.641 10.614 -4.638 1.00 0.00 H new ATOM 590 N VAL B 118 20.114 8.642 0.626 1.00 0.00 N ATOM 591 CA VAL B 118 20.507 8.093 1.937 1.00 0.00 C ATOM 592 C VAL B 118 19.390 7.247 2.568 1.00 0.00 C ATOM 593 O VAL B 118 19.661 6.166 3.094 1.00 0.00 O ATOM 594 CB VAL B 118 20.977 9.221 2.879 1.00 0.00 C ATOM 595 CG1 VAL B 118 21.351 8.708 4.271 1.00 0.00 C ATOM 596 CG2 VAL B 118 22.235 9.901 2.316 1.00 0.00 C ATOM 0 H VAL B 118 19.847 9.626 0.664 1.00 0.00 H new ATOM 0 HA VAL B 118 21.348 7.418 1.776 1.00 0.00 H new ATOM 0 HB VAL B 118 20.137 9.912 2.953 1.00 0.00 H new ATOM 0 HG11 VAL B 118 21.674 9.543 4.892 1.00 0.00 H new ATOM 0 HG12 VAL B 118 20.484 8.231 4.728 1.00 0.00 H new ATOM 0 HG13 VAL B 118 22.161 7.984 4.186 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.553 10.694 2.992 1.00 0.00 H new ATOM 0 HG22 VAL B 118 23.033 9.165 2.218 1.00 0.00 H new ATOM 0 HG23 VAL B 118 22.012 10.326 1.338 1.00 0.00 H new ATOM 606 N CYS B 119 18.134 7.694 2.483 1.00 0.00 N ATOM 607 CA CYS B 119 16.953 6.991 3.009 1.00 0.00 C ATOM 608 C CYS B 119 16.165 6.218 1.923 1.00 0.00 C ATOM 609 O CYS B 119 15.191 5.524 2.224 1.00 0.00 O ATOM 610 CB CYS B 119 16.113 8.016 3.782 1.00 0.00 C ATOM 611 SG CYS B 119 14.737 7.348 4.746 1.00 0.00 S ATOM 0 H CYS B 119 17.901 8.580 2.034 1.00 0.00 H new ATOM 0 HA CYS B 119 17.264 6.198 3.689 1.00 0.00 H new ATOM 0 HB2 CYS B 119 16.772 8.562 4.457 1.00 0.00 H new ATOM 0 HB3 CYS B 119 15.715 8.740 3.071 1.00 0.00 H new