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 12 SER OG : rot 180:sc=0.000919 USER MOD Set 1.2: A 15 GLN : amide:sc= -0.244 K(o=-0.24,f=-0.96) USER MOD Set 1.3: A 19 TYR OH : rot 180:sc=0.000247 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 105 HIS : no HE2:sc= 0.708 K(o=0.71,f=-2.3!) USER MOD Single : B 109 SER OG : rot 180:sc= 0 USER MOD Single : B 110 HIS : no HD1:sc= -0.0774 X(o=-0.077,f=0) USER MOD Single : B 116 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 14.726 22.241 8.310 1.00 0.00 N ATOM 11 CA ILE A 2 15.626 21.130 7.966 1.00 0.00 C ATOM 12 C ILE A 2 16.617 21.512 6.858 1.00 0.00 C ATOM 13 O ILE A 2 17.774 21.096 6.907 1.00 0.00 O ATOM 14 CB ILE A 2 14.746 19.899 7.617 1.00 0.00 C ATOM 15 CG1 ILE A 2 14.484 19.118 8.922 1.00 0.00 C ATOM 16 CG2 ILE A 2 15.319 19.016 6.496 1.00 0.00 C ATOM 17 CD1 ILE A 2 13.414 18.023 8.814 1.00 0.00 C ATOM 0 HA ILE A 2 16.261 20.878 8.815 1.00 0.00 H new ATOM 0 HB ILE A 2 13.803 20.251 7.199 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.418 18.662 9.250 1.00 0.00 H new ATOM 0 HG13 ILE A 2 14.185 19.824 9.697 1.00 0.00 H new ATOM 0 HG21 ILE A 2 14.646 18.179 6.312 1.00 0.00 H new ATOM 0 HG22 ILE A 2 15.422 19.606 5.585 1.00 0.00 H new ATOM 0 HG23 ILE A 2 16.296 18.637 6.795 1.00 0.00 H new ATOM 0 HD11 ILE A 2 13.300 17.530 9.779 1.00 0.00 H new ATOM 0 HD12 ILE A 2 12.464 18.470 8.520 1.00 0.00 H new ATOM 0 HD13 ILE A 2 13.717 17.291 8.066 1.00 0.00 H new ATOM 29 N VAL A 3 16.211 22.340 5.886 1.00 0.00 N ATOM 30 CA VAL A 3 17.082 22.712 4.752 1.00 0.00 C ATOM 31 C VAL A 3 18.304 23.505 5.233 1.00 0.00 C ATOM 32 O VAL A 3 19.430 23.215 4.828 1.00 0.00 O ATOM 33 CB VAL A 3 16.301 23.473 3.660 1.00 0.00 C ATOM 34 CG1 VAL A 3 17.202 23.909 2.494 1.00 0.00 C ATOM 35 CG2 VAL A 3 15.193 22.603 3.061 1.00 0.00 C ATOM 0 H VAL A 3 15.285 22.767 5.858 1.00 0.00 H new ATOM 0 HA VAL A 3 17.446 21.790 4.298 1.00 0.00 H new ATOM 0 HB VAL A 3 15.886 24.349 4.158 1.00 0.00 H new ATOM 0 HG11 VAL A 3 16.606 24.440 1.752 1.00 0.00 H new ATOM 0 HG12 VAL A 3 17.987 24.567 2.867 1.00 0.00 H new ATOM 0 HG13 VAL A 3 17.653 23.030 2.034 1.00 0.00 H new ATOM 0 HG21 VAL A 3 14.661 23.167 2.295 1.00 0.00 H new ATOM 0 HG22 VAL A 3 15.632 21.711 2.615 1.00 0.00 H new ATOM 0 HG23 VAL A 3 14.496 22.311 3.846 1.00 0.00 H new ATOM 45 N GLU A 4 18.116 24.446 6.163 1.00 0.00 N ATOM 46 CA GLU A 4 19.211 25.254 6.730 1.00 0.00 C ATOM 47 C GLU A 4 20.297 24.402 7.413 1.00 0.00 C ATOM 48 O GLU A 4 21.484 24.707 7.295 1.00 0.00 O ATOM 49 CB GLU A 4 18.647 26.321 7.687 1.00 0.00 C ATOM 50 CG GLU A 4 18.057 25.754 8.986 1.00 0.00 C ATOM 51 CD GLU A 4 17.316 26.841 9.780 1.00 0.00 C ATOM 52 OE1 GLU A 4 17.970 27.644 10.491 1.00 0.00 O ATOM 53 OE2 GLU A 4 16.065 26.880 9.706 1.00 0.00 O ATOM 0 H GLU A 4 17.199 24.673 6.548 1.00 0.00 H new ATOM 0 HA GLU A 4 19.705 25.754 5.897 1.00 0.00 H new ATOM 0 HB2 GLU A 4 19.442 27.023 7.939 1.00 0.00 H new ATOM 0 HB3 GLU A 4 17.874 26.887 7.167 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.371 24.940 8.752 1.00 0.00 H new ATOM 0 HG3 GLU A 4 18.855 25.333 9.598 1.00 0.00 H new ATOM 60 N GLN A 5 19.910 23.283 8.040 1.00 0.00 N ATOM 61 CA GLN A 5 20.817 22.389 8.771 1.00 0.00 C ATOM 62 C GLN A 5 21.820 21.645 7.865 1.00 0.00 C ATOM 63 O GLN A 5 22.784 21.073 8.376 1.00 0.00 O ATOM 64 CB GLN A 5 20.000 21.400 9.619 1.00 0.00 C ATOM 65 CG GLN A 5 19.242 22.069 10.773 1.00 0.00 C ATOM 66 CD GLN A 5 18.532 21.042 11.653 1.00 0.00 C ATOM 67 OE1 GLN A 5 19.144 20.211 12.316 1.00 0.00 O ATOM 68 NE2 GLN A 5 17.217 21.045 11.703 1.00 0.00 N ATOM 0 H GLN A 5 18.940 22.968 8.053 1.00 0.00 H new ATOM 0 HA GLN A 5 21.425 23.018 9.421 1.00 0.00 H new ATOM 0 HB2 GLN A 5 19.287 20.884 8.976 1.00 0.00 H new ATOM 0 HB3 GLN A 5 20.669 20.642 10.025 1.00 0.00 H new ATOM 0 HG2 GLN A 5 19.939 22.648 11.379 1.00 0.00 H new ATOM 0 HG3 GLN A 5 18.511 22.770 10.370 1.00 0.00 H new ATOM 0 HE21 GLN A 5 16.688 21.727 11.160 1.00 0.00 H new ATOM 0 HE22 GLN A 5 16.727 20.365 12.285 1.00 0.00 H new ATOM 77 N CYS A 6 21.609 21.656 6.539 1.00 0.00 N ATOM 78 CA CYS A 6 22.592 21.221 5.539 1.00 0.00 C ATOM 79 C CYS A 6 23.033 22.340 4.570 1.00 0.00 C ATOM 80 O CYS A 6 24.074 22.224 3.924 1.00 0.00 O ATOM 81 CB CYS A 6 22.074 20.003 4.777 1.00 0.00 C ATOM 82 SG CYS A 6 23.432 18.956 4.187 1.00 0.00 S ATOM 0 H CYS A 6 20.732 21.974 6.126 1.00 0.00 H new ATOM 0 HA CYS A 6 23.490 20.944 6.092 1.00 0.00 H new ATOM 0 HB2 CYS A 6 21.419 19.420 5.424 1.00 0.00 H new ATOM 0 HB3 CYS A 6 21.473 20.332 3.929 1.00 0.00 H new ATOM 87 N CYS A 7 22.267 23.427 4.452 1.00 0.00 N ATOM 88 CA CYS A 7 22.534 24.495 3.488 1.00 0.00 C ATOM 89 C CYS A 7 23.482 25.574 4.038 1.00 0.00 C ATOM 90 O CYS A 7 24.503 25.863 3.410 1.00 0.00 O ATOM 91 CB CYS A 7 21.198 25.052 2.984 1.00 0.00 C ATOM 92 SG CYS A 7 21.321 26.298 1.673 1.00 0.00 S ATOM 0 H CYS A 7 21.440 23.591 5.026 1.00 0.00 H new ATOM 0 HA CYS A 7 23.075 24.081 2.638 1.00 0.00 H new ATOM 0 HB2 CYS A 7 20.593 24.223 2.618 1.00 0.00 H new ATOM 0 HB3 CYS A 7 20.664 25.488 3.828 1.00 0.00 H new ATOM 97 N THR A 8 23.209 26.143 5.221 1.00 0.00 N ATOM 98 CA THR A 8 24.052 27.196 5.834 1.00 0.00 C ATOM 99 C THR A 8 25.178 26.633 6.717 1.00 0.00 C ATOM 100 O THR A 8 26.181 27.315 6.942 1.00 0.00 O ATOM 101 CB THR A 8 23.215 28.228 6.613 1.00 0.00 C ATOM 102 OG1 THR A 8 22.463 27.611 7.634 1.00 0.00 O ATOM 103 CG2 THR A 8 22.233 28.970 5.706 1.00 0.00 C ATOM 0 H THR A 8 22.398 25.890 5.785 1.00 0.00 H new ATOM 0 HA THR A 8 24.529 27.707 4.998 1.00 0.00 H new ATOM 0 HB THR A 8 23.931 28.932 7.037 1.00 0.00 H new ATOM 0 HG1 THR A 8 21.943 28.290 8.113 1.00 0.00 H new ATOM 0 HG21 THR A 8 21.663 29.688 6.296 1.00 0.00 H new ATOM 0 HG22 THR A 8 22.784 29.497 4.927 1.00 0.00 H new ATOM 0 HG23 THR A 8 21.550 28.255 5.247 1.00 0.00 H new ATOM 111 N SER A 9 25.058 25.370 7.134 1.00 0.00 N ATOM 112 CA SER A 9 26.087 24.559 7.802 1.00 0.00 C ATOM 113 C SER A 9 26.109 23.147 7.201 1.00 0.00 C ATOM 114 O SER A 9 25.079 22.670 6.729 1.00 0.00 O ATOM 115 CB SER A 9 25.815 24.454 9.309 1.00 0.00 C ATOM 116 OG SER A 9 25.936 25.716 9.943 1.00 0.00 O ATOM 0 H SER A 9 24.188 24.852 7.008 1.00 0.00 H new ATOM 0 HA SER A 9 27.050 25.047 7.650 1.00 0.00 H new ATOM 0 HB2 SER A 9 24.813 24.057 9.473 1.00 0.00 H new ATOM 0 HB3 SER A 9 26.515 23.750 9.759 1.00 0.00 H new ATOM 0 HG SER A 9 25.756 25.619 10.901 1.00 0.00 H new ATOM 122 N ILE A 10 27.259 22.464 7.223 1.00 0.00 N ATOM 123 CA ILE A 10 27.408 21.101 6.674 1.00 0.00 C ATOM 124 C ILE A 10 26.546 20.053 7.412 1.00 0.00 C ATOM 125 O ILE A 10 26.325 20.173 8.621 1.00 0.00 O ATOM 126 CB ILE A 10 28.895 20.665 6.658 1.00 0.00 C ATOM 127 CG1 ILE A 10 29.535 20.653 8.069 1.00 0.00 C ATOM 128 CG2 ILE A 10 29.689 21.526 5.666 1.00 0.00 C ATOM 129 CD1 ILE A 10 31.042 20.372 8.076 1.00 0.00 C ATOM 0 H ILE A 10 28.120 22.838 7.623 1.00 0.00 H new ATOM 0 HA ILE A 10 27.041 21.146 5.649 1.00 0.00 H new ATOM 0 HB ILE A 10 28.931 19.630 6.317 1.00 0.00 H new ATOM 0 HG12 ILE A 10 29.355 21.617 8.545 1.00 0.00 H new ATOM 0 HG13 ILE A 10 29.034 19.899 8.676 1.00 0.00 H new ATOM 0 HG21 ILE A 10 30.732 21.210 5.664 1.00 0.00 H new ATOM 0 HG22 ILE A 10 29.272 21.407 4.666 1.00 0.00 H new ATOM 0 HG23 ILE A 10 29.628 22.573 5.963 1.00 0.00 H new ATOM 0 HD11 ILE A 10 31.409 20.382 9.102 1.00 0.00 H new ATOM 0 HD12 ILE A 10 31.232 19.395 7.632 1.00 0.00 H new ATOM 0 HD13 ILE A 10 31.558 21.139 7.499 1.00 0.00 H new ATOM 141 N CYS A 11 26.116 18.998 6.702 1.00 0.00 N ATOM 142 CA CYS A 11 25.418 17.841 7.288 1.00 0.00 C ATOM 143 C CYS A 11 26.003 16.471 6.895 1.00 0.00 C ATOM 144 O CYS A 11 26.774 16.352 5.935 1.00 0.00 O ATOM 145 CB CYS A 11 23.909 17.910 7.003 1.00 0.00 C ATOM 146 SG CYS A 11 23.323 17.330 5.390 1.00 0.00 S ATOM 0 H CYS A 11 26.244 18.923 5.693 1.00 0.00 H new ATOM 0 HA CYS A 11 25.582 17.916 8.363 1.00 0.00 H new ATOM 0 HB2 CYS A 11 23.397 17.332 7.772 1.00 0.00 H new ATOM 0 HB3 CYS A 11 23.594 18.947 7.120 1.00 0.00 H new ATOM 151 N SER A 12 25.632 15.444 7.663 1.00 0.00 N ATOM 152 CA SER A 12 26.075 14.046 7.533 1.00 0.00 C ATOM 153 C SER A 12 25.019 13.114 6.911 1.00 0.00 C ATOM 154 O SER A 12 23.848 13.469 6.784 1.00 0.00 O ATOM 155 CB SER A 12 26.459 13.532 8.925 1.00 0.00 C ATOM 156 OG SER A 12 25.296 13.350 9.718 1.00 0.00 O ATOM 0 H SER A 12 24.978 15.568 8.436 1.00 0.00 H new ATOM 0 HA SER A 12 26.924 14.036 6.850 1.00 0.00 H new ATOM 0 HB2 SER A 12 26.999 12.589 8.836 1.00 0.00 H new ATOM 0 HB3 SER A 12 27.131 14.240 9.409 1.00 0.00 H new ATOM 0 HG SER A 12 25.553 13.020 10.604 1.00 0.00 H new ATOM 162 N LEU A 13 25.408 11.869 6.602 1.00 0.00 N ATOM 163 CA LEU A 13 24.467 10.802 6.215 1.00 0.00 C ATOM 164 C LEU A 13 23.415 10.549 7.310 1.00 0.00 C ATOM 165 O LEU A 13 22.241 10.361 7.003 1.00 0.00 O ATOM 166 CB LEU A 13 25.232 9.496 5.917 1.00 0.00 C ATOM 167 CG LEU A 13 26.314 9.589 4.824 1.00 0.00 C ATOM 168 CD1 LEU A 13 26.956 8.220 4.612 1.00 0.00 C ATOM 169 CD2 LEU A 13 25.755 10.076 3.488 1.00 0.00 C ATOM 0 H LEU A 13 26.383 11.571 6.613 1.00 0.00 H new ATOM 0 HA LEU A 13 23.948 11.133 5.316 1.00 0.00 H new ATOM 0 HB2 LEU A 13 25.702 9.153 6.839 1.00 0.00 H new ATOM 0 HB3 LEU A 13 24.511 8.733 5.624 1.00 0.00 H new ATOM 0 HG LEU A 13 27.050 10.315 5.169 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.720 8.292 3.838 1.00 0.00 H new ATOM 0 HD12 LEU A 13 27.413 7.884 5.543 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.194 7.505 4.303 1.00 0.00 H new ATOM 0 HD21 LEU A 13 26.559 10.124 2.753 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.987 9.385 3.141 1.00 0.00 H new ATOM 0 HD23 LEU A 13 25.321 11.068 3.615 1.00 0.00 H new ATOM 181 N TYR A 14 23.800 10.620 8.588 1.00 0.00 N ATOM 182 CA TYR A 14 22.887 10.432 9.725 1.00 0.00 C ATOM 183 C TYR A 14 21.835 11.554 9.835 1.00 0.00 C ATOM 184 O TYR A 14 20.733 11.327 10.334 1.00 0.00 O ATOM 185 CB TYR A 14 23.709 10.330 11.020 1.00 0.00 C ATOM 186 CG TYR A 14 24.865 9.343 10.956 1.00 0.00 C ATOM 187 CD1 TYR A 14 24.606 7.961 10.872 1.00 0.00 C ATOM 188 CD2 TYR A 14 26.195 9.809 10.941 1.00 0.00 C ATOM 189 CE1 TYR A 14 25.672 7.044 10.784 1.00 0.00 C ATOM 190 CE2 TYR A 14 27.264 8.896 10.864 1.00 0.00 C ATOM 191 CZ TYR A 14 27.003 7.510 10.782 1.00 0.00 C ATOM 192 OH TYR A 14 28.039 6.629 10.691 1.00 0.00 O ATOM 0 H TYR A 14 24.762 10.811 8.867 1.00 0.00 H new ATOM 0 HA TYR A 14 22.333 9.508 9.561 1.00 0.00 H new ATOM 0 HB2 TYR A 14 24.103 11.317 11.264 1.00 0.00 H new ATOM 0 HB3 TYR A 14 23.045 10.041 11.835 1.00 0.00 H new ATOM 0 HD1 TYR A 14 23.587 7.603 10.875 1.00 0.00 H new ATOM 0 HD2 TYR A 14 26.395 10.869 10.989 1.00 0.00 H new ATOM 0 HE1 TYR A 14 25.470 5.985 10.718 1.00 0.00 H new ATOM 0 HE2 TYR A 14 28.283 9.255 10.868 1.00 0.00 H new ATOM 0 HH TYR A 14 28.887 7.119 10.702 1.00 0.00 H new ATOM 202 N GLN A 15 22.146 12.749 9.323 1.00 0.00 N ATOM 203 CA GLN A 15 21.198 13.864 9.228 1.00 0.00 C ATOM 204 C GLN A 15 20.281 13.699 8.008 1.00 0.00 C ATOM 205 O GLN A 15 19.070 13.873 8.123 1.00 0.00 O ATOM 206 CB GLN A 15 21.956 15.195 9.180 1.00 0.00 C ATOM 207 CG GLN A 15 22.540 15.585 10.546 1.00 0.00 C ATOM 208 CD GLN A 15 23.405 16.836 10.445 1.00 0.00 C ATOM 209 OE1 GLN A 15 24.624 16.774 10.426 1.00 0.00 O ATOM 210 NE2 GLN A 15 22.820 18.010 10.316 1.00 0.00 N ATOM 0 H GLN A 15 23.072 12.972 8.959 1.00 0.00 H new ATOM 0 HA GLN A 15 20.565 13.863 10.115 1.00 0.00 H new ATOM 0 HB2 GLN A 15 22.762 15.125 8.450 1.00 0.00 H new ATOM 0 HB3 GLN A 15 21.283 15.981 8.838 1.00 0.00 H new ATOM 0 HG2 GLN A 15 21.729 15.758 11.254 1.00 0.00 H new ATOM 0 HG3 GLN A 15 23.135 14.760 10.938 1.00 0.00 H new ATOM 0 HE21 GLN A 15 21.802 18.077 10.330 1.00 0.00 H new ATOM 0 HE22 GLN A 15 23.385 18.852 10.202 1.00 0.00 H new ATOM 219 N LEU A 16 20.829 13.264 6.869 1.00 0.00 N ATOM 220 CA LEU A 16 20.060 12.948 5.660 1.00 0.00 C ATOM 221 C LEU A 16 19.068 11.782 5.897 1.00 0.00 C ATOM 222 O LEU A 16 17.971 11.800 5.339 1.00 0.00 O ATOM 223 CB LEU A 16 21.041 12.682 4.502 1.00 0.00 C ATOM 224 CG LEU A 16 21.832 13.927 4.040 1.00 0.00 C ATOM 225 CD1 LEU A 16 22.969 13.503 3.110 1.00 0.00 C ATOM 226 CD2 LEU A 16 20.955 14.923 3.281 1.00 0.00 C ATOM 0 H LEU A 16 21.833 13.119 6.759 1.00 0.00 H new ATOM 0 HA LEU A 16 19.436 13.800 5.390 1.00 0.00 H new ATOM 0 HB2 LEU A 16 21.747 11.911 4.809 1.00 0.00 H new ATOM 0 HB3 LEU A 16 20.484 12.284 3.654 1.00 0.00 H new ATOM 0 HG LEU A 16 22.214 14.409 4.940 1.00 0.00 H new ATOM 0 HD11 LEU A 16 23.523 14.384 2.787 1.00 0.00 H new ATOM 0 HD12 LEU A 16 23.640 12.827 3.640 1.00 0.00 H new ATOM 0 HD13 LEU A 16 22.556 12.995 2.238 1.00 0.00 H new ATOM 0 HD21 LEU A 16 21.556 15.780 2.978 1.00 0.00 H new ATOM 0 HD22 LEU A 16 20.538 14.441 2.397 1.00 0.00 H new ATOM 0 HD23 LEU A 16 20.144 15.259 3.927 1.00 0.00 H new ATOM 238 N GLU A 17 19.382 10.819 6.773 1.00 0.00 N ATOM 239 CA GLU A 17 18.419 9.815 7.253 1.00 0.00 C ATOM 240 C GLU A 17 17.306 10.461 8.097 1.00 0.00 C ATOM 241 O GLU A 17 16.122 10.203 7.870 1.00 0.00 O ATOM 242 CB GLU A 17 19.118 8.740 8.109 1.00 0.00 C ATOM 243 CG GLU A 17 19.935 7.722 7.310 1.00 0.00 C ATOM 244 CD GLU A 17 20.427 6.581 8.222 1.00 0.00 C ATOM 245 OE1 GLU A 17 21.476 6.740 8.894 1.00 0.00 O ATOM 246 OE2 GLU A 17 19.765 5.514 8.276 1.00 0.00 O ATOM 0 H GLU A 17 20.315 10.712 7.171 1.00 0.00 H new ATOM 0 HA GLU A 17 17.981 9.354 6.368 1.00 0.00 H new ATOM 0 HB2 GLU A 17 19.776 9.234 8.823 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.363 8.207 8.687 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.327 7.313 6.503 1.00 0.00 H new ATOM 0 HG3 GLU A 17 20.788 8.217 6.846 1.00 0.00 H new ATOM 253 N ASN A 18 17.664 11.345 9.036 1.00 0.00 N ATOM 254 CA ASN A 18 16.705 12.007 9.929 1.00 0.00 C ATOM 255 C ASN A 18 15.712 12.912 9.172 1.00 0.00 C ATOM 256 O ASN A 18 14.526 12.931 9.502 1.00 0.00 O ATOM 257 CB ASN A 18 17.493 12.780 10.999 1.00 0.00 C ATOM 258 CG ASN A 18 16.579 13.421 12.031 1.00 0.00 C ATOM 259 OD1 ASN A 18 15.884 12.752 12.782 1.00 0.00 O ATOM 260 ND2 ASN A 18 16.547 14.734 12.099 1.00 0.00 N ATOM 0 H ASN A 18 18.632 11.623 9.199 1.00 0.00 H new ATOM 0 HA ASN A 18 16.085 11.249 10.408 1.00 0.00 H new ATOM 0 HB2 ASN A 18 18.185 12.102 11.499 1.00 0.00 H new ATOM 0 HB3 ASN A 18 18.094 13.552 10.519 1.00 0.00 H new ATOM 0 HD21 ASN A 18 15.942 15.195 12.779 1.00 0.00 H new ATOM 0 HD22 ASN A 18 17.127 15.291 11.472 1.00 0.00 H new ATOM 267 N TYR A 19 16.155 13.602 8.114 1.00 0.00 N ATOM 268 CA TYR A 19 15.289 14.441 7.276 1.00 0.00 C ATOM 269 C TYR A 19 14.227 13.655 6.484 1.00 0.00 C ATOM 270 O TYR A 19 13.246 14.247 6.028 1.00 0.00 O ATOM 271 CB TYR A 19 16.150 15.267 6.313 1.00 0.00 C ATOM 272 CG TYR A 19 17.249 16.122 6.916 1.00 0.00 C ATOM 273 CD1 TYR A 19 17.161 16.634 8.229 1.00 0.00 C ATOM 274 CD2 TYR A 19 18.369 16.431 6.122 1.00 0.00 C ATOM 275 CE1 TYR A 19 18.192 17.447 8.741 1.00 0.00 C ATOM 276 CE2 TYR A 19 19.421 17.204 6.645 1.00 0.00 C ATOM 277 CZ TYR A 19 19.336 17.712 7.957 1.00 0.00 C ATOM 278 OH TYR A 19 20.355 18.452 8.470 1.00 0.00 O ATOM 0 H TYR A 19 17.130 13.594 7.813 1.00 0.00 H new ATOM 0 HA TYR A 19 14.738 15.089 7.958 1.00 0.00 H new ATOM 0 HB2 TYR A 19 16.609 14.582 5.600 1.00 0.00 H new ATOM 0 HB3 TYR A 19 15.488 15.921 5.746 1.00 0.00 H new ATOM 0 HD1 TYR A 19 16.302 16.402 8.842 1.00 0.00 H new ATOM 0 HD2 TYR A 19 18.421 16.072 5.105 1.00 0.00 H new ATOM 0 HE1 TYR A 19 18.107 17.867 9.732 1.00 0.00 H new ATOM 0 HE2 TYR A 19 20.293 17.408 6.042 1.00 0.00 H new ATOM 0 HH TYR A 19 21.065 18.539 7.800 1.00 0.00 H new ATOM 288 N CYS A 20 14.388 12.335 6.337 1.00 0.00 N ATOM 289 CA CYS A 20 13.374 11.440 5.769 1.00 0.00 C ATOM 290 C CYS A 20 12.303 11.028 6.800 1.00 0.00 C ATOM 291 O CYS A 20 11.156 10.759 6.438 1.00 0.00 O ATOM 292 CB CYS A 20 14.105 10.214 5.210 1.00 0.00 C ATOM 293 SG CYS A 20 13.110 9.163 4.119 1.00 0.00 S ATOM 0 H CYS A 20 15.242 11.851 6.614 1.00 0.00 H new ATOM 0 HA CYS A 20 12.833 11.962 4.980 1.00 0.00 H new ATOM 0 HB2 CYS A 20 14.984 10.552 4.662 1.00 0.00 H new ATOM 0 HB3 CYS A 20 14.462 9.611 6.044 1.00 0.00 H new ATOM 390 N HIS B 105 27.898 20.681 2.389 1.00 0.00 N ATOM 391 CA HIS B 105 26.794 21.623 2.155 1.00 0.00 C ATOM 392 C HIS B 105 25.853 21.115 1.050 1.00 0.00 C ATOM 393 O HIS B 105 26.311 20.735 -0.030 1.00 0.00 O ATOM 394 CB HIS B 105 27.329 23.017 1.779 1.00 0.00 C ATOM 395 CG HIS B 105 27.870 23.824 2.932 1.00 0.00 C ATOM 396 ND1 HIS B 105 27.157 24.712 3.712 1.00 0.00 N ATOM 397 CD2 HIS B 105 29.177 23.908 3.320 1.00 0.00 C ATOM 398 CE1 HIS B 105 28.017 25.311 4.553 1.00 0.00 C ATOM 399 NE2 HIS B 105 29.265 24.847 4.358 1.00 0.00 N ATOM 0 HA HIS B 105 26.231 21.699 3.085 1.00 0.00 H new ATOM 0 HB2 HIS B 105 28.118 22.899 1.036 1.00 0.00 H new ATOM 0 HB3 HIS B 105 26.527 23.582 1.305 1.00 0.00 H new ATOM 0 HD1 HIS B 105 26.153 24.884 3.659 1.00 0.00 H new ATOM 0 HD2 HIS B 105 30.000 23.348 2.900 1.00 0.00 H new ATOM 0 HE1 HIS B 105 27.745 26.059 5.283 1.00 0.00 H new ATOM 407 N LEU B 106 24.538 21.162 1.295 1.00 0.00 N ATOM 408 CA LEU B 106 23.469 20.837 0.336 1.00 0.00 C ATOM 409 C LEU B 106 22.258 21.757 0.556 1.00 0.00 C ATOM 410 O LEU B 106 21.804 21.931 1.684 1.00 0.00 O ATOM 411 CB LEU B 106 23.015 19.376 0.514 1.00 0.00 C ATOM 412 CG LEU B 106 24.080 18.296 0.270 1.00 0.00 C ATOM 413 CD1 LEU B 106 23.556 16.967 0.802 1.00 0.00 C ATOM 414 CD2 LEU B 106 24.397 18.127 -1.215 1.00 0.00 C ATOM 0 H LEU B 106 24.171 21.439 2.206 1.00 0.00 H new ATOM 0 HA LEU B 106 23.863 20.980 -0.670 1.00 0.00 H new ATOM 0 HB2 LEU B 106 22.634 19.258 1.528 1.00 0.00 H new ATOM 0 HB3 LEU B 106 22.181 19.192 -0.163 1.00 0.00 H new ATOM 0 HG LEU B 106 24.993 18.603 0.781 1.00 0.00 H new ATOM 0 HD11 LEU B 106 24.301 16.189 0.636 1.00 0.00 H new ATOM 0 HD12 LEU B 106 23.356 17.056 1.870 1.00 0.00 H new ATOM 0 HD13 LEU B 106 22.635 16.704 0.281 1.00 0.00 H new ATOM 0 HD21 LEU B 106 25.155 17.353 -1.340 1.00 0.00 H new ATOM 0 HD22 LEU B 106 23.492 17.838 -1.750 1.00 0.00 H new ATOM 0 HD23 LEU B 106 24.771 19.069 -1.617 1.00 0.00 H new ATOM 426 N CYS B 107 21.694 22.301 -0.526 1.00 0.00 N ATOM 427 CA CYS B 107 20.549 23.220 -0.495 1.00 0.00 C ATOM 428 C CYS B 107 19.416 22.748 -1.422 1.00 0.00 C ATOM 429 O CYS B 107 19.667 22.127 -2.459 1.00 0.00 O ATOM 430 CB CYS B 107 21.025 24.627 -0.891 1.00 0.00 C ATOM 431 SG CYS B 107 22.320 25.372 0.151 1.00 0.00 S ATOM 0 H CYS B 107 22.028 22.111 -1.471 1.00 0.00 H new ATOM 0 HA CYS B 107 20.144 23.240 0.517 1.00 0.00 H new ATOM 0 HB2 CYS B 107 21.394 24.586 -1.916 1.00 0.00 H new ATOM 0 HB3 CYS B 107 20.161 25.292 -0.889 1.00 0.00 H new ATOM 436 N GLY B 108 18.164 23.073 -1.069 1.00 0.00 N ATOM 437 CA GLY B 108 16.983 22.910 -1.929 1.00 0.00 C ATOM 438 C GLY B 108 16.829 21.508 -2.534 1.00 0.00 C ATOM 439 O GLY B 108 16.869 20.497 -1.829 1.00 0.00 O ATOM 0 H GLY B 108 17.939 23.466 -0.155 1.00 0.00 H new ATOM 0 HA2 GLY B 108 16.090 23.142 -1.348 1.00 0.00 H new ATOM 0 HA3 GLY B 108 17.034 23.638 -2.738 1.00 0.00 H new ATOM 443 N SER B 109 16.689 21.438 -3.860 1.00 0.00 N ATOM 444 CA SER B 109 16.529 20.185 -4.615 1.00 0.00 C ATOM 445 C SER B 109 17.695 19.202 -4.430 1.00 0.00 C ATOM 446 O SER B 109 17.478 17.993 -4.487 1.00 0.00 O ATOM 447 CB SER B 109 16.376 20.493 -6.110 1.00 0.00 C ATOM 448 OG SER B 109 15.312 21.411 -6.327 1.00 0.00 O ATOM 0 H SER B 109 16.683 22.267 -4.455 1.00 0.00 H new ATOM 0 HA SER B 109 15.635 19.705 -4.218 1.00 0.00 H new ATOM 0 HB2 SER B 109 17.306 20.908 -6.498 1.00 0.00 H new ATOM 0 HB3 SER B 109 16.185 19.571 -6.659 1.00 0.00 H new ATOM 0 HG SER B 109 15.231 21.597 -7.286 1.00 0.00 H new ATOM 454 N HIS B 110 18.919 19.680 -4.161 1.00 0.00 N ATOM 455 CA HIS B 110 20.077 18.817 -3.905 1.00 0.00 C ATOM 456 C HIS B 110 20.021 18.184 -2.503 1.00 0.00 C ATOM 457 O HIS B 110 20.385 17.020 -2.341 1.00 0.00 O ATOM 458 CB HIS B 110 21.366 19.635 -4.100 1.00 0.00 C ATOM 459 CG HIS B 110 22.614 18.825 -4.370 1.00 0.00 C ATOM 460 ND1 HIS B 110 23.888 19.334 -4.480 1.00 0.00 N ATOM 461 CD2 HIS B 110 22.706 17.475 -4.590 1.00 0.00 C ATOM 462 CE1 HIS B 110 24.726 18.321 -4.757 1.00 0.00 C ATOM 463 NE2 HIS B 110 24.050 17.161 -4.835 1.00 0.00 N ATOM 0 H HIS B 110 19.132 20.676 -4.115 1.00 0.00 H new ATOM 0 HA HIS B 110 20.063 17.991 -4.616 1.00 0.00 H new ATOM 0 HB2 HIS B 110 21.215 20.326 -4.929 1.00 0.00 H new ATOM 0 HB3 HIS B 110 21.531 20.239 -3.208 1.00 0.00 H new ATOM 0 HD2 HIS B 110 21.884 16.774 -4.577 1.00 0.00 H new ATOM 0 HE1 HIS B 110 25.792 18.424 -4.897 1.00 0.00 H new ATOM 0 HE2 HIS B 110 24.437 16.238 -5.033 1.00 0.00 H new ATOM 471 N LEU B 111 19.502 18.916 -1.511 1.00 0.00 N ATOM 472 CA LEU B 111 19.231 18.404 -0.165 1.00 0.00 C ATOM 473 C LEU B 111 18.106 17.356 -0.193 1.00 0.00 C ATOM 474 O LEU B 111 18.248 16.292 0.413 1.00 0.00 O ATOM 475 CB LEU B 111 18.962 19.616 0.756 1.00 0.00 C ATOM 476 CG LEU B 111 18.738 19.378 2.263 1.00 0.00 C ATOM 477 CD1 LEU B 111 17.310 18.964 2.599 1.00 0.00 C ATOM 478 CD2 LEU B 111 19.683 18.345 2.864 1.00 0.00 C ATOM 0 H LEU B 111 19.254 19.899 -1.624 1.00 0.00 H new ATOM 0 HA LEU B 111 20.088 17.866 0.241 1.00 0.00 H new ATOM 0 HB2 LEU B 111 19.804 20.300 0.653 1.00 0.00 H new ATOM 0 HB3 LEU B 111 18.083 20.133 0.371 1.00 0.00 H new ATOM 0 HG LEU B 111 18.948 20.351 2.707 1.00 0.00 H new ATOM 0 HD11 LEU B 111 17.219 18.812 3.674 1.00 0.00 H new ATOM 0 HD12 LEU B 111 16.620 19.747 2.283 1.00 0.00 H new ATOM 0 HD13 LEU B 111 17.068 18.037 2.080 1.00 0.00 H new ATOM 0 HD21 LEU B 111 19.468 18.229 3.926 1.00 0.00 H new ATOM 0 HD22 LEU B 111 19.545 17.389 2.360 1.00 0.00 H new ATOM 0 HD23 LEU B 111 20.713 18.677 2.737 1.00 0.00 H new ATOM 490 N VAL B 112 17.039 17.595 -0.970 1.00 0.00 N ATOM 491 CA VAL B 112 15.985 16.592 -1.221 1.00 0.00 C ATOM 492 C VAL B 112 16.555 15.356 -1.915 1.00 0.00 C ATOM 493 O VAL B 112 16.354 14.249 -1.428 1.00 0.00 O ATOM 494 CB VAL B 112 14.805 17.166 -2.029 1.00 0.00 C ATOM 495 CG1 VAL B 112 13.760 16.105 -2.401 1.00 0.00 C ATOM 496 CG2 VAL B 112 14.098 18.275 -1.242 1.00 0.00 C ATOM 0 H VAL B 112 16.880 18.485 -1.442 1.00 0.00 H new ATOM 0 HA VAL B 112 15.597 16.299 -0.245 1.00 0.00 H new ATOM 0 HB VAL B 112 15.240 17.559 -2.948 1.00 0.00 H new ATOM 0 HG11 VAL B 112 12.955 16.571 -2.969 1.00 0.00 H new ATOM 0 HG12 VAL B 112 14.229 15.329 -3.006 1.00 0.00 H new ATOM 0 HG13 VAL B 112 13.353 15.660 -1.493 1.00 0.00 H new ATOM 0 HG21 VAL B 112 13.268 18.666 -1.830 1.00 0.00 H new ATOM 0 HG22 VAL B 112 13.718 17.870 -0.304 1.00 0.00 H new ATOM 0 HG23 VAL B 112 14.804 19.078 -1.031 1.00 0.00 H new ATOM 506 N GLU B 113 17.300 15.508 -3.013 1.00 0.00 N ATOM 507 CA GLU B 113 17.877 14.371 -3.745 1.00 0.00 C ATOM 508 C GLU B 113 18.800 13.526 -2.853 1.00 0.00 C ATOM 509 O GLU B 113 18.691 12.299 -2.840 1.00 0.00 O ATOM 510 CB GLU B 113 18.598 14.889 -4.997 1.00 0.00 C ATOM 511 CG GLU B 113 19.150 13.761 -5.879 1.00 0.00 C ATOM 512 CD GLU B 113 19.694 14.319 -7.207 1.00 0.00 C ATOM 513 OE1 GLU B 113 20.866 14.763 -7.248 1.00 0.00 O ATOM 514 OE2 GLU B 113 18.958 14.316 -8.224 1.00 0.00 O ATOM 0 H GLU B 113 17.521 16.417 -3.420 1.00 0.00 H new ATOM 0 HA GLU B 113 17.072 13.705 -4.057 1.00 0.00 H new ATOM 0 HB2 GLU B 113 17.908 15.496 -5.582 1.00 0.00 H new ATOM 0 HB3 GLU B 113 19.418 15.541 -4.694 1.00 0.00 H new ATOM 0 HG2 GLU B 113 19.944 13.234 -5.349 1.00 0.00 H new ATOM 0 HG3 GLU B 113 18.364 13.033 -6.080 1.00 0.00 H new ATOM 521 N ALA B 114 19.647 14.169 -2.048 1.00 0.00 N ATOM 522 CA ALA B 114 20.528 13.486 -1.108 1.00 0.00 C ATOM 523 C ALA B 114 19.758 12.756 0.006 1.00 0.00 C ATOM 524 O ALA B 114 20.068 11.597 0.283 1.00 0.00 O ATOM 525 CB ALA B 114 21.504 14.509 -0.530 1.00 0.00 C ATOM 0 H ALA B 114 19.739 15.185 -2.032 1.00 0.00 H new ATOM 0 HA ALA B 114 21.073 12.709 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA B 114 22.172 14.016 0.176 1.00 0.00 H new ATOM 0 HB2 ALA B 114 22.090 14.949 -1.337 1.00 0.00 H new ATOM 0 HB3 ALA B 114 20.948 15.293 -0.016 1.00 0.00 H new ATOM 531 N LEU B 115 18.733 13.371 0.616 1.00 0.00 N ATOM 532 CA LEU B 115 17.940 12.696 1.655 1.00 0.00 C ATOM 533 C LEU B 115 17.153 11.515 1.072 1.00 0.00 C ATOM 534 O LEU B 115 17.065 10.465 1.704 1.00 0.00 O ATOM 535 CB LEU B 115 17.100 13.712 2.461 1.00 0.00 C ATOM 536 CG LEU B 115 15.660 14.006 1.981 1.00 0.00 C ATOM 537 CD1 LEU B 115 14.634 13.007 2.525 1.00 0.00 C ATOM 538 CD2 LEU B 115 15.254 15.390 2.468 1.00 0.00 C ATOM 0 H LEU B 115 18.436 14.325 0.411 1.00 0.00 H new ATOM 0 HA LEU B 115 18.611 12.247 2.387 1.00 0.00 H new ATOM 0 HB2 LEU B 115 17.043 13.357 3.490 1.00 0.00 H new ATOM 0 HB3 LEU B 115 17.645 14.656 2.480 1.00 0.00 H new ATOM 0 HG LEU B 115 15.666 13.932 0.894 1.00 0.00 H new ATOM 0 HD11 LEU B 115 13.642 13.265 2.154 1.00 0.00 H new ATOM 0 HD12 LEU B 115 14.895 12.001 2.195 1.00 0.00 H new ATOM 0 HD13 LEU B 115 14.634 13.042 3.614 1.00 0.00 H new ATOM 0 HD21 LEU B 115 14.239 15.610 2.136 1.00 0.00 H new ATOM 0 HD22 LEU B 115 15.293 15.419 3.557 1.00 0.00 H new ATOM 0 HD23 LEU B 115 15.938 16.134 2.061 1.00 0.00 H new ATOM 550 N TYR B 116 16.643 11.646 -0.157 1.00 0.00 N ATOM 551 CA TYR B 116 15.916 10.583 -0.849 1.00 0.00 C ATOM 552 C TYR B 116 16.833 9.386 -1.153 1.00 0.00 C ATOM 553 O TYR B 116 16.457 8.247 -0.886 1.00 0.00 O ATOM 554 CB TYR B 116 15.267 11.149 -2.126 1.00 0.00 C ATOM 555 CG TYR B 116 13.924 10.545 -2.483 1.00 0.00 C ATOM 556 CD1 TYR B 116 13.835 9.203 -2.902 1.00 0.00 C ATOM 557 CD2 TYR B 116 12.758 11.339 -2.400 1.00 0.00 C ATOM 558 CE1 TYR B 116 12.583 8.649 -3.229 1.00 0.00 C ATOM 559 CE2 TYR B 116 11.504 10.782 -2.721 1.00 0.00 C ATOM 560 CZ TYR B 116 11.414 9.433 -3.133 1.00 0.00 C ATOM 561 OH TYR B 116 10.210 8.874 -3.430 1.00 0.00 O ATOM 0 H TYR B 116 16.726 12.504 -0.703 1.00 0.00 H new ATOM 0 HA TYR B 116 15.125 10.211 -0.198 1.00 0.00 H new ATOM 0 HB2 TYR B 116 15.144 12.225 -2.007 1.00 0.00 H new ATOM 0 HB3 TYR B 116 15.951 10.997 -2.961 1.00 0.00 H new ATOM 0 HD1 TYR B 116 14.728 8.599 -2.972 1.00 0.00 H new ATOM 0 HD2 TYR B 116 12.828 12.371 -2.091 1.00 0.00 H new ATOM 0 HE1 TYR B 116 12.517 7.621 -3.554 1.00 0.00 H new ATOM 0 HE2 TYR B 116 10.611 11.386 -2.652 1.00 0.00 H new ATOM 0 HH TYR B 116 9.502 9.542 -3.315 1.00 0.00 H new ATOM 571 N LEU B 117 18.058 9.634 -1.637 1.00 0.00 N ATOM 572 CA LEU B 117 19.051 8.591 -1.923 1.00 0.00 C ATOM 573 C LEU B 117 19.586 7.921 -0.642 1.00 0.00 C ATOM 574 O LEU B 117 19.703 6.694 -0.599 1.00 0.00 O ATOM 575 CB LEU B 117 20.205 9.187 -2.752 1.00 0.00 C ATOM 576 CG LEU B 117 19.837 9.523 -4.213 1.00 0.00 C ATOM 577 CD1 LEU B 117 20.982 10.318 -4.848 1.00 0.00 C ATOM 578 CD2 LEU B 117 19.600 8.269 -5.060 1.00 0.00 C ATOM 0 H LEU B 117 18.390 10.576 -1.843 1.00 0.00 H new ATOM 0 HA LEU B 117 18.556 7.809 -2.499 1.00 0.00 H new ATOM 0 HB2 LEU B 117 20.557 10.095 -2.261 1.00 0.00 H new ATOM 0 HB3 LEU B 117 21.037 8.482 -2.753 1.00 0.00 H new ATOM 0 HG LEU B 117 18.912 10.099 -4.190 1.00 0.00 H new ATOM 0 HD11 LEU B 117 20.729 10.559 -5.880 1.00 0.00 H new ATOM 0 HD12 LEU B 117 21.139 11.240 -4.288 1.00 0.00 H new ATOM 0 HD13 LEU B 117 21.894 9.722 -4.828 1.00 0.00 H new ATOM 0 HD21 LEU B 117 19.344 8.561 -6.079 1.00 0.00 H new ATOM 0 HD22 LEU B 117 20.505 7.662 -5.073 1.00 0.00 H new ATOM 0 HD23 LEU B 117 18.781 7.690 -4.632 1.00 0.00 H new ATOM 590 N VAL B 118 19.851 8.689 0.423 1.00 0.00 N ATOM 591 CA VAL B 118 20.278 8.149 1.731 1.00 0.00 C ATOM 592 C VAL B 118 19.149 7.340 2.397 1.00 0.00 C ATOM 593 O VAL B 118 19.413 6.327 3.044 1.00 0.00 O ATOM 594 CB VAL B 118 20.833 9.272 2.639 1.00 0.00 C ATOM 595 CG1 VAL B 118 21.079 8.805 4.072 1.00 0.00 C ATOM 596 CG2 VAL B 118 22.180 9.765 2.088 1.00 0.00 C ATOM 0 H VAL B 118 19.777 9.706 0.407 1.00 0.00 H new ATOM 0 HA VAL B 118 21.097 7.450 1.565 1.00 0.00 H new ATOM 0 HB VAL B 118 20.080 10.060 2.647 1.00 0.00 H new ATOM 0 HG11 VAL B 118 21.468 9.634 4.663 1.00 0.00 H new ATOM 0 HG12 VAL B 118 20.142 8.457 4.507 1.00 0.00 H new ATOM 0 HG13 VAL B 118 21.803 7.990 4.070 1.00 0.00 H new ATOM 0 HG21 VAL B 118 22.568 10.556 2.730 1.00 0.00 H new ATOM 0 HG22 VAL B 118 22.888 8.937 2.064 1.00 0.00 H new ATOM 0 HG23 VAL B 118 22.040 10.152 1.079 1.00 0.00 H new ATOM 606 N CYS B 119 17.889 7.724 2.170 1.00 0.00 N ATOM 607 CA CYS B 119 16.698 6.983 2.600 1.00 0.00 C ATOM 608 C CYS B 119 16.300 5.821 1.651 1.00 0.00 C ATOM 609 O CYS B 119 15.270 5.174 1.853 1.00 0.00 O ATOM 610 CB CYS B 119 15.575 8.003 2.831 1.00 0.00 C ATOM 611 SG CYS B 119 14.244 7.480 3.933 1.00 0.00 S ATOM 0 H CYS B 119 17.663 8.583 1.668 1.00 0.00 H new ATOM 0 HA CYS B 119 16.916 6.462 3.532 1.00 0.00 H new ATOM 0 HB2 CYS B 119 16.016 8.914 3.234 1.00 0.00 H new ATOM 0 HB3 CYS B 119 15.140 8.260 1.865 1.00 0.00 H new