USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 234 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 28 HIS : no HD1:sc= -0.0657 X(o=-0.066,f=-0.5) USER MOD Set 1.2: A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -116:sc= 0 (180deg=-1.18) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.026) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc=-0.00154 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 5.369 8.241 1.899 1.00 0.00 N ATOM 19 CA CYS A 2 5.750 6.819 2.162 1.00 0.00 C ATOM 20 C CYS A 2 5.005 6.297 3.397 1.00 0.00 C ATOM 21 O CYS A 2 5.152 6.819 4.487 1.00 0.00 O ATOM 22 CB CYS A 2 7.262 6.848 2.413 1.00 0.00 C ATOM 23 SG CYS A 2 7.769 5.346 3.293 1.00 0.00 S ATOM 0 HA CYS A 2 5.493 6.160 1.332 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.796 6.923 1.465 1.00 0.00 H new ATOM 0 HB3 CYS A 2 7.526 7.729 2.998 1.00 0.00 H new ATOM 28 N LEU A 3 4.208 5.272 3.232 1.00 0.00 N ATOM 29 CA LEU A 3 3.453 4.709 4.393 1.00 0.00 C ATOM 30 C LEU A 3 4.001 3.324 4.755 1.00 0.00 C ATOM 31 O LEU A 3 4.421 2.570 3.895 1.00 0.00 O ATOM 32 CB LEU A 3 2.000 4.603 3.921 1.00 0.00 C ATOM 33 CG LEU A 3 1.430 6.001 3.658 1.00 0.00 C ATOM 34 CD1 LEU A 3 -0.005 5.872 3.145 1.00 0.00 C ATOM 35 CD2 LEU A 3 1.434 6.814 4.955 1.00 0.00 C ATOM 0 H LEU A 3 4.047 4.800 2.342 1.00 0.00 H new ATOM 0 HA LEU A 3 3.543 5.333 5.282 1.00 0.00 H new ATOM 0 HB2 LEU A 3 1.947 4.003 3.012 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.401 4.093 4.675 1.00 0.00 H new ATOM 0 HG LEU A 3 2.044 6.508 2.914 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -0.415 6.864 2.957 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -0.010 5.296 2.220 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -0.614 5.364 3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.028 7.807 4.763 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.821 6.310 5.702 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.455 6.905 5.324 1.00 0.00 H new ATOM 47 N GLY A 4 4.001 2.987 6.022 1.00 0.00 N ATOM 48 CA GLY A 4 4.524 1.654 6.450 1.00 0.00 C ATOM 49 C GLY A 4 3.504 0.557 6.122 1.00 0.00 C ATOM 50 O GLY A 4 2.409 0.829 5.666 1.00 0.00 O ATOM 0 H GLY A 4 3.660 3.580 6.779 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.468 1.446 5.946 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.729 1.662 7.520 1.00 0.00 H new ATOM 54 N PHE A 5 3.863 -0.683 6.353 1.00 0.00 N ATOM 55 CA PHE A 5 2.924 -1.811 6.059 1.00 0.00 C ATOM 56 C PHE A 5 1.719 -1.764 7.008 1.00 0.00 C ATOM 57 O PHE A 5 1.855 -1.488 8.186 1.00 0.00 O ATOM 58 CB PHE A 5 3.747 -3.085 6.287 1.00 0.00 C ATOM 59 CG PHE A 5 2.849 -4.300 6.203 1.00 0.00 C ATOM 60 CD1 PHE A 5 2.523 -4.848 4.956 1.00 0.00 C ATOM 61 CD2 PHE A 5 2.339 -4.875 7.374 1.00 0.00 C ATOM 62 CE1 PHE A 5 1.690 -5.970 4.882 1.00 0.00 C ATOM 63 CE2 PHE A 5 1.506 -5.996 7.299 1.00 0.00 C ATOM 64 CZ PHE A 5 1.182 -6.545 6.053 1.00 0.00 C ATOM 0 H PHE A 5 4.767 -0.963 6.733 1.00 0.00 H new ATOM 0 HA PHE A 5 2.526 -1.762 5.046 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.539 -3.155 5.541 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.231 -3.046 7.263 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.914 -4.405 4.052 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.589 -4.452 8.336 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.439 -6.393 3.920 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.113 -6.438 8.203 1.00 0.00 H new ATOM 0 HZ PHE A 5 0.540 -7.412 5.995 1.00 0.00 H new ATOM 74 N GLY A 6 0.543 -2.035 6.498 1.00 0.00 N ATOM 75 CA GLY A 6 -0.679 -2.012 7.354 1.00 0.00 C ATOM 76 C GLY A 6 -1.027 -0.566 7.730 1.00 0.00 C ATOM 77 O GLY A 6 -1.342 -0.273 8.868 1.00 0.00 O ATOM 0 H GLY A 6 0.378 -2.272 5.520 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -1.514 -2.470 6.823 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -0.513 -2.601 8.256 1.00 0.00 H new ATOM 81 N LYS A 7 -0.972 0.337 6.780 1.00 0.00 N ATOM 82 CA LYS A 7 -1.299 1.767 7.071 1.00 0.00 C ATOM 83 C LYS A 7 -2.506 2.211 6.238 1.00 0.00 C ATOM 84 O LYS A 7 -2.555 1.994 5.042 1.00 0.00 O ATOM 85 CB LYS A 7 -0.049 2.551 6.667 1.00 0.00 C ATOM 86 CG LYS A 7 -0.158 3.991 7.177 1.00 0.00 C ATOM 87 CD LYS A 7 0.482 4.093 8.565 1.00 0.00 C ATOM 88 CE LYS A 7 0.299 5.513 9.116 1.00 0.00 C ATOM 89 NZ LYS A 7 1.364 6.337 8.471 1.00 0.00 N ATOM 0 H LYS A 7 -0.714 0.143 5.812 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.558 1.928 8.118 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.840 2.075 7.080 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.061 2.546 5.583 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.339 4.671 6.485 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.204 4.293 7.225 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.026 3.369 9.240 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.543 3.850 8.506 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.692 5.900 8.880 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.396 5.527 10.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.020 6.688 9.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.886 5.755 7.786 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.929 7.143 7.979 1.00 0.00 H new ATOM 103 N GLY A 8 -3.477 2.833 6.864 1.00 0.00 N ATOM 104 CA GLY A 8 -4.686 3.296 6.118 1.00 0.00 C ATOM 105 C GLY A 8 -4.273 4.279 5.020 1.00 0.00 C ATOM 106 O GLY A 8 -3.735 5.336 5.292 1.00 0.00 O ATOM 0 H GLY A 8 -3.482 3.040 7.863 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.203 2.442 5.679 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.386 3.775 6.803 1.00 0.00 H new ATOM 110 N CYS A 9 -4.521 3.935 3.780 1.00 0.00 N ATOM 111 CA CYS A 9 -4.145 4.843 2.653 1.00 0.00 C ATOM 112 C CYS A 9 -5.176 4.748 1.521 1.00 0.00 C ATOM 113 O CYS A 9 -6.062 3.913 1.542 1.00 0.00 O ATOM 114 CB CYS A 9 -2.776 4.345 2.179 1.00 0.00 C ATOM 115 SG CYS A 9 -2.957 2.745 1.348 1.00 0.00 S ATOM 0 H CYS A 9 -4.969 3.062 3.500 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.114 5.888 2.962 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.331 5.070 1.498 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.100 4.249 3.029 1.00 0.00 H new ATOM 120 N ASN A 10 -5.059 5.595 0.530 1.00 0.00 N ATOM 121 CA ASN A 10 -6.024 5.556 -0.610 1.00 0.00 C ATOM 122 C ASN A 10 -5.450 4.709 -1.753 1.00 0.00 C ATOM 123 O ASN A 10 -4.290 4.838 -2.091 1.00 0.00 O ATOM 124 CB ASN A 10 -6.187 7.013 -1.052 1.00 0.00 C ATOM 125 CG ASN A 10 -7.151 7.732 -0.104 1.00 0.00 C ATOM 126 OD1 ASN A 10 -8.328 7.432 -0.075 1.00 0.00 O ATOM 127 ND2 ASN A 10 -6.700 8.676 0.677 1.00 0.00 N ATOM 0 H ASN A 10 -4.337 6.312 0.461 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.978 5.112 -0.327 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -5.219 7.514 -1.052 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -6.567 7.054 -2.073 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -7.336 9.161 1.311 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -5.712 8.929 0.654 1.00 0.00 H new ATOM 134 N PRO A 11 -6.287 3.869 -2.317 1.00 0.00 N ATOM 135 CA PRO A 11 -5.852 2.995 -3.441 1.00 0.00 C ATOM 136 C PRO A 11 -5.605 3.822 -4.713 1.00 0.00 C ATOM 137 O PRO A 11 -4.770 3.478 -5.529 1.00 0.00 O ATOM 138 CB PRO A 11 -7.029 2.038 -3.626 1.00 0.00 C ATOM 139 CG PRO A 11 -8.211 2.770 -3.077 1.00 0.00 C ATOM 140 CD PRO A 11 -7.700 3.654 -1.971 1.00 0.00 C ATOM 0 HA PRO A 11 -4.915 2.476 -3.240 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.173 1.788 -4.677 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -6.863 1.101 -3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.694 3.363 -3.854 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.957 2.071 -2.700 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.248 4.595 -1.926 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.805 3.177 -0.997 1.00 0.00 H new ATOM 148 N SER A 12 -6.322 4.910 -4.883 1.00 0.00 N ATOM 149 CA SER A 12 -6.130 5.763 -6.097 1.00 0.00 C ATOM 150 C SER A 12 -4.782 6.496 -6.031 1.00 0.00 C ATOM 151 O SER A 12 -4.056 6.558 -7.005 1.00 0.00 O ATOM 152 CB SER A 12 -7.286 6.764 -6.068 1.00 0.00 C ATOM 153 OG SER A 12 -7.386 7.408 -7.333 1.00 0.00 O ATOM 0 H SER A 12 -7.032 5.243 -4.231 1.00 0.00 H new ATOM 0 HA SER A 12 -6.123 5.173 -7.014 1.00 0.00 H new ATOM 0 HB2 SER A 12 -8.219 6.252 -5.834 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.122 7.503 -5.283 1.00 0.00 H new ATOM 0 HG SER A 12 -8.128 8.048 -7.316 1.00 0.00 H new ATOM 159 N ASN A 13 -4.446 7.050 -4.890 1.00 0.00 N ATOM 160 CA ASN A 13 -3.145 7.778 -4.759 1.00 0.00 C ATOM 161 C ASN A 13 -2.002 6.793 -4.493 1.00 0.00 C ATOM 162 O ASN A 13 -0.925 6.922 -5.043 1.00 0.00 O ATOM 163 CB ASN A 13 -3.331 8.720 -3.565 1.00 0.00 C ATOM 164 CG ASN A 13 -2.294 9.845 -3.637 1.00 0.00 C ATOM 165 OD1 ASN A 13 -1.143 9.647 -3.303 1.00 0.00 O ATOM 166 ND2 ASN A 13 -2.655 11.026 -4.063 1.00 0.00 N ATOM 0 H ASN A 13 -5.017 7.029 -4.045 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.888 8.319 -5.669 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.338 9.138 -3.571 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -3.220 8.168 -2.632 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -1.971 11.781 -4.115 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -3.621 11.194 -4.344 1.00 0.00 H new ATOM 173 N ASP A 14 -2.236 5.816 -3.647 1.00 0.00 N ATOM 174 CA ASP A 14 -1.180 4.804 -3.316 1.00 0.00 C ATOM 175 C ASP A 14 0.063 5.496 -2.739 1.00 0.00 C ATOM 176 O ASP A 14 1.031 5.746 -3.435 1.00 0.00 O ATOM 177 CB ASP A 14 -0.858 4.096 -4.639 1.00 0.00 C ATOM 178 CG ASP A 14 -0.434 2.653 -4.354 1.00 0.00 C ATOM 179 OD1 ASP A 14 0.702 2.456 -3.953 1.00 0.00 O ATOM 180 OD2 ASP A 14 -1.255 1.768 -4.538 1.00 0.00 O ATOM 0 H ASP A 14 -3.124 5.675 -3.166 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.517 4.094 -2.561 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.731 4.108 -5.292 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.061 4.624 -5.162 1.00 0.00 H new ATOM 185 N GLN A 15 0.039 5.810 -1.467 1.00 0.00 N ATOM 186 CA GLN A 15 1.212 6.492 -0.836 1.00 0.00 C ATOM 187 C GLN A 15 2.078 5.494 -0.046 1.00 0.00 C ATOM 188 O GLN A 15 2.863 5.885 0.798 1.00 0.00 O ATOM 189 CB GLN A 15 0.598 7.535 0.103 1.00 0.00 C ATOM 190 CG GLN A 15 1.663 8.563 0.500 1.00 0.00 C ATOM 191 CD GLN A 15 1.326 9.921 -0.124 1.00 0.00 C ATOM 192 OE1 GLN A 15 1.116 10.021 -1.317 1.00 0.00 O ATOM 193 NE2 GLN A 15 1.268 10.980 0.638 1.00 0.00 N ATOM 0 H GLN A 15 -0.742 5.624 -0.838 1.00 0.00 H new ATOM 0 HA GLN A 15 1.870 6.939 -1.581 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.237 8.034 -0.388 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.200 7.048 0.993 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.710 8.652 1.585 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.646 8.231 0.165 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.444 10.898 1.639 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.047 11.889 0.232 1.00 0.00 H new ATOM 202 N CYS A 16 1.956 4.215 -0.315 1.00 0.00 N ATOM 203 CA CYS A 16 2.787 3.212 0.424 1.00 0.00 C ATOM 204 C CYS A 16 4.244 3.291 -0.047 1.00 0.00 C ATOM 205 O CYS A 16 4.523 3.699 -1.159 1.00 0.00 O ATOM 206 CB CYS A 16 2.182 1.849 0.081 1.00 0.00 C ATOM 207 SG CYS A 16 0.521 1.727 0.793 1.00 0.00 S ATOM 0 H CYS A 16 1.320 3.824 -1.011 1.00 0.00 H new ATOM 0 HA CYS A 16 2.787 3.390 1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.136 1.722 -1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.815 1.051 0.469 1.00 0.00 H new ATOM 212 N CYS A 17 5.174 2.910 0.794 1.00 0.00 N ATOM 213 CA CYS A 17 6.615 2.971 0.395 1.00 0.00 C ATOM 214 C CYS A 17 6.946 1.846 -0.593 1.00 0.00 C ATOM 215 O CYS A 17 6.702 0.683 -0.332 1.00 0.00 O ATOM 216 CB CYS A 17 7.409 2.802 1.693 1.00 0.00 C ATOM 217 SG CYS A 17 8.579 4.173 1.862 1.00 0.00 S ATOM 0 H CYS A 17 4.999 2.561 1.736 1.00 0.00 H new ATOM 0 HA CYS A 17 6.857 3.909 -0.104 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.732 2.780 2.547 1.00 0.00 H new ATOM 0 HB3 CYS A 17 7.943 1.852 1.685 1.00 0.00 H new ATOM 222 N LYS A 18 7.503 2.192 -1.727 1.00 0.00 N ATOM 223 CA LYS A 18 7.858 1.155 -2.748 1.00 0.00 C ATOM 224 C LYS A 18 9.119 0.383 -2.330 1.00 0.00 C ATOM 225 O LYS A 18 9.345 -0.726 -2.776 1.00 0.00 O ATOM 226 CB LYS A 18 8.117 1.938 -4.040 1.00 0.00 C ATOM 227 CG LYS A 18 7.045 1.590 -5.077 1.00 0.00 C ATOM 228 CD LYS A 18 7.647 0.676 -6.147 1.00 0.00 C ATOM 229 CE LYS A 18 6.534 -0.144 -6.807 1.00 0.00 C ATOM 230 NZ LYS A 18 7.213 -0.937 -7.871 1.00 0.00 N ATOM 0 H LYS A 18 7.728 3.151 -1.992 1.00 0.00 H new ATOM 0 HA LYS A 18 7.065 0.417 -2.865 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.106 3.009 -3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.106 1.698 -4.430 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.203 1.095 -4.593 1.00 0.00 H new ATOM 0 HG3 LYS A 18 6.659 2.500 -5.536 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.168 1.271 -6.897 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.385 0.011 -5.699 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.042 -0.795 -6.084 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.765 0.503 -7.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.512 -1.524 -8.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.666 -0.292 -8.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.935 -1.549 -7.440 1.00 0.00 H new ATOM 244 N SER A 19 9.941 0.960 -1.481 1.00 0.00 N ATOM 245 CA SER A 19 11.190 0.261 -1.035 1.00 0.00 C ATOM 246 C SER A 19 10.858 -1.086 -0.373 1.00 0.00 C ATOM 247 O SER A 19 11.568 -2.058 -0.548 1.00 0.00 O ATOM 248 CB SER A 19 11.844 1.211 -0.026 1.00 0.00 C ATOM 249 OG SER A 19 10.949 1.447 1.056 1.00 0.00 O ATOM 0 H SER A 19 9.799 1.886 -1.078 1.00 0.00 H new ATOM 0 HA SER A 19 11.849 0.039 -1.874 1.00 0.00 H new ATOM 0 HB2 SER A 19 12.774 0.780 0.345 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.101 2.153 -0.511 1.00 0.00 H new ATOM 0 HG SER A 19 11.369 2.053 1.701 1.00 0.00 H new ATOM 255 N SER A 20 9.782 -1.152 0.377 1.00 0.00 N ATOM 256 CA SER A 20 9.403 -2.439 1.041 1.00 0.00 C ATOM 257 C SER A 20 8.273 -3.134 0.263 1.00 0.00 C ATOM 258 O SER A 20 7.530 -3.924 0.815 1.00 0.00 O ATOM 259 CB SER A 20 8.930 -2.040 2.442 1.00 0.00 C ATOM 260 OG SER A 20 9.703 -2.733 3.414 1.00 0.00 O ATOM 0 H SER A 20 9.151 -0.371 0.557 1.00 0.00 H new ATOM 0 HA SER A 20 10.235 -3.142 1.078 1.00 0.00 H new ATOM 0 HB2 SER A 20 9.032 -0.964 2.580 1.00 0.00 H new ATOM 0 HB3 SER A 20 7.873 -2.279 2.563 1.00 0.00 H new ATOM 0 HG SER A 20 9.404 -2.479 4.312 1.00 0.00 H new ATOM 266 N ASN A 21 8.144 -2.844 -1.017 1.00 0.00 N ATOM 267 CA ASN A 21 7.071 -3.477 -1.850 1.00 0.00 C ATOM 268 C ASN A 21 5.698 -3.298 -1.186 1.00 0.00 C ATOM 269 O ASN A 21 4.998 -4.256 -0.911 1.00 0.00 O ATOM 270 CB ASN A 21 7.453 -4.959 -1.949 1.00 0.00 C ATOM 271 CG ASN A 21 8.508 -5.140 -3.043 1.00 0.00 C ATOM 272 OD1 ASN A 21 8.184 -5.478 -4.164 1.00 0.00 O ATOM 273 ND2 ASN A 21 9.766 -4.926 -2.766 1.00 0.00 N ATOM 0 H ASN A 21 8.743 -2.190 -1.520 1.00 0.00 H new ATOM 0 HA ASN A 21 6.995 -3.020 -2.837 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.841 -5.311 -0.993 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.572 -5.559 -2.176 1.00 0.00 H new ATOM 0 HD21 ASN A 21 10.475 -5.043 -3.490 1.00 0.00 H new ATOM 0 HD22 ASN A 21 10.040 -4.642 -1.825 1.00 0.00 H new ATOM 280 N LEU A 22 5.312 -2.072 -0.928 1.00 0.00 N ATOM 281 CA LEU A 22 3.988 -1.815 -0.283 1.00 0.00 C ATOM 282 C LEU A 22 3.052 -1.098 -1.262 1.00 0.00 C ATOM 283 O LEU A 22 3.439 -0.156 -1.929 1.00 0.00 O ATOM 284 CB LEU A 22 4.287 -0.915 0.921 1.00 0.00 C ATOM 285 CG LEU A 22 5.117 -1.681 1.956 1.00 0.00 C ATOM 286 CD1 LEU A 22 5.728 -0.694 2.953 1.00 0.00 C ATOM 287 CD2 LEU A 22 4.216 -2.668 2.704 1.00 0.00 C ATOM 0 H LEU A 22 5.859 -1.237 -1.137 1.00 0.00 H new ATOM 0 HA LEU A 22 3.496 -2.741 0.015 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.827 -0.026 0.595 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.355 -0.574 1.371 1.00 0.00 H new ATOM 0 HG LEU A 22 5.913 -2.227 1.450 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.318 -1.239 3.689 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.370 0.009 2.422 1.00 0.00 H new ATOM 0 HD13 LEU A 22 4.932 -0.148 3.459 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.806 -3.213 3.440 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.419 -2.122 3.209 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.780 -3.372 1.995 1.00 0.00 H new ATOM 299 N VAL A 23 1.823 -1.538 -1.343 1.00 0.00 N ATOM 300 CA VAL A 23 0.840 -0.891 -2.269 1.00 0.00 C ATOM 301 C VAL A 23 -0.528 -0.791 -1.583 1.00 0.00 C ATOM 302 O VAL A 23 -0.929 -1.678 -0.854 1.00 0.00 O ATOM 303 CB VAL A 23 0.761 -1.804 -3.505 1.00 0.00 C ATOM 304 CG1 VAL A 23 2.066 -1.713 -4.300 1.00 0.00 C ATOM 305 CG2 VAL A 23 0.531 -3.260 -3.076 1.00 0.00 C ATOM 0 H VAL A 23 1.454 -2.322 -0.805 1.00 0.00 H new ATOM 0 HA VAL A 23 1.142 0.119 -2.545 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.072 -1.477 -4.127 1.00 0.00 H new ATOM 0 HG11 VAL A 23 2.005 -2.361 -5.174 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.225 -0.684 -4.622 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.898 -2.029 -3.671 1.00 0.00 H new ATOM 0 HG21 VAL A 23 0.477 -3.896 -3.960 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.356 -3.588 -2.443 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.404 -3.332 -2.520 1.00 0.00 H new ATOM 315 N CYS A 24 -1.243 0.284 -1.805 1.00 0.00 N ATOM 316 CA CYS A 24 -2.584 0.436 -1.158 1.00 0.00 C ATOM 317 C CYS A 24 -3.550 -0.634 -1.682 1.00 0.00 C ATOM 318 O CYS A 24 -3.791 -0.738 -2.870 1.00 0.00 O ATOM 319 CB CYS A 24 -3.068 1.837 -1.540 1.00 0.00 C ATOM 320 SG CYS A 24 -2.230 3.068 -0.509 1.00 0.00 S ATOM 0 H CYS A 24 -0.958 1.060 -2.403 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.531 0.313 -0.076 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.863 2.029 -2.593 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.147 1.909 -1.407 1.00 0.00 H new ATOM 325 N SER A 25 -4.095 -1.432 -0.797 1.00 0.00 N ATOM 326 CA SER A 25 -5.042 -2.508 -1.223 1.00 0.00 C ATOM 327 C SER A 25 -6.411 -1.912 -1.572 1.00 0.00 C ATOM 328 O SER A 25 -6.753 -0.825 -1.147 1.00 0.00 O ATOM 329 CB SER A 25 -5.161 -3.438 -0.013 1.00 0.00 C ATOM 330 OG SER A 25 -5.573 -4.727 -0.448 1.00 0.00 O ATOM 0 H SER A 25 -3.923 -1.384 0.207 1.00 0.00 H new ATOM 0 HA SER A 25 -4.689 -3.032 -2.111 1.00 0.00 H new ATOM 0 HB2 SER A 25 -4.204 -3.505 0.504 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.880 -3.035 0.700 1.00 0.00 H new ATOM 0 HG SER A 25 -5.648 -5.325 0.325 1.00 0.00 H new ATOM 336 N ARG A 26 -7.196 -2.625 -2.339 1.00 0.00 N ATOM 337 CA ARG A 26 -8.550 -2.117 -2.714 1.00 0.00 C ATOM 338 C ARG A 26 -9.587 -2.583 -1.684 1.00 0.00 C ATOM 339 O ARG A 26 -10.462 -1.835 -1.292 1.00 0.00 O ATOM 340 CB ARG A 26 -8.843 -2.725 -4.089 1.00 0.00 C ATOM 341 CG ARG A 26 -8.699 -1.648 -5.169 1.00 0.00 C ATOM 342 CD ARG A 26 -7.216 -1.322 -5.379 1.00 0.00 C ATOM 343 NE ARG A 26 -6.868 -1.928 -6.696 1.00 0.00 N ATOM 344 CZ ARG A 26 -7.202 -1.322 -7.806 1.00 0.00 C ATOM 345 NH1 ARG A 26 -6.689 -0.153 -8.093 1.00 0.00 N ATOM 346 NH2 ARG A 26 -8.049 -1.886 -8.627 1.00 0.00 N ATOM 0 H ARG A 26 -6.957 -3.539 -2.723 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.591 -1.028 -2.740 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.156 -3.548 -4.288 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -9.851 -3.140 -4.107 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -9.141 -1.995 -6.103 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -9.241 -0.749 -4.874 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.046 -0.245 -5.383 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.604 -1.739 -4.579 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.369 -2.817 -6.731 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.029 0.286 -7.451 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.949 0.320 -8.959 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.448 -2.797 -8.401 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.311 -1.415 -9.493 1.00 0.00 H new ATOM 360 N LYS A 27 -9.483 -3.813 -1.240 1.00 0.00 N ATOM 361 CA LYS A 27 -10.451 -4.340 -0.228 1.00 0.00 C ATOM 362 C LYS A 27 -10.067 -3.857 1.178 1.00 0.00 C ATOM 363 O LYS A 27 -10.919 -3.527 1.980 1.00 0.00 O ATOM 364 CB LYS A 27 -10.329 -5.865 -0.323 1.00 0.00 C ATOM 365 CG LYS A 27 -11.458 -6.528 0.473 1.00 0.00 C ATOM 366 CD LYS A 27 -10.967 -7.864 1.039 1.00 0.00 C ATOM 367 CE LYS A 27 -12.025 -8.442 1.986 1.00 0.00 C ATOM 368 NZ LYS A 27 -12.816 -9.394 1.154 1.00 0.00 N ATOM 0 H LYS A 27 -8.767 -4.476 -1.536 1.00 0.00 H new ATOM 0 HA LYS A 27 -11.469 -3.998 -0.413 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.375 -6.178 -1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -9.362 -6.186 0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -11.779 -5.874 1.283 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.324 -6.689 -0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -10.770 -8.564 0.227 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.027 -7.721 1.572 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -11.561 -8.950 2.832 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.659 -7.656 2.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -13.560 -9.829 1.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -13.252 -8.882 0.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -12.188 -10.136 0.784 1.00 0.00 H new ATOM 382 N HIS A 28 -8.791 -3.817 1.479 1.00 0.00 N ATOM 383 CA HIS A 28 -8.346 -3.360 2.835 1.00 0.00 C ATOM 384 C HIS A 28 -8.079 -1.846 2.845 1.00 0.00 C ATOM 385 O HIS A 28 -8.057 -1.228 3.893 1.00 0.00 O ATOM 386 CB HIS A 28 -7.053 -4.132 3.115 1.00 0.00 C ATOM 387 CG HIS A 28 -7.348 -5.605 3.228 1.00 0.00 C ATOM 388 ND1 HIS A 28 -6.388 -6.571 2.975 1.00 0.00 N ATOM 389 CD2 HIS A 28 -8.489 -6.290 3.564 1.00 0.00 C ATOM 390 CE1 HIS A 28 -6.963 -7.773 3.162 1.00 0.00 C ATOM 391 NE2 HIS A 28 -8.244 -7.659 3.522 1.00 0.00 N ATOM 0 H HIS A 28 -8.038 -4.081 0.844 1.00 0.00 H new ATOM 0 HA HIS A 28 -9.108 -3.546 3.592 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -6.334 -3.957 2.314 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -6.597 -3.772 4.037 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.434 -5.835 3.822 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -6.451 -8.715 3.036 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -8.901 -8.413 3.723 1.00 0.00 H new ATOM 399 N ARG A 29 -7.874 -1.248 1.688 1.00 0.00 N ATOM 400 CA ARG A 29 -7.606 0.227 1.615 1.00 0.00 C ATOM 401 C ARG A 29 -6.411 0.610 2.504 1.00 0.00 C ATOM 402 O ARG A 29 -6.437 1.608 3.200 1.00 0.00 O ATOM 403 CB ARG A 29 -8.894 0.902 2.104 1.00 0.00 C ATOM 404 CG ARG A 29 -10.015 0.666 1.087 1.00 0.00 C ATOM 405 CD ARG A 29 -11.374 0.742 1.790 1.00 0.00 C ATOM 406 NE ARG A 29 -11.571 -0.603 2.404 1.00 0.00 N ATOM 407 CZ ARG A 29 -11.976 -0.704 3.642 1.00 0.00 C ATOM 408 NH1 ARG A 29 -13.254 -0.662 3.917 1.00 0.00 N ATOM 409 NH2 ARG A 29 -11.102 -0.845 4.605 1.00 0.00 N ATOM 0 H ARG A 29 -7.882 -1.725 0.786 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.348 0.541 0.604 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.181 0.501 3.076 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.729 1.971 2.237 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -9.963 1.412 0.294 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -9.892 -0.309 0.616 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -11.383 1.526 2.547 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.171 0.973 1.083 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.389 -1.445 1.857 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.934 -0.550 3.165 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -13.571 -0.741 4.883 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -10.106 -0.876 4.389 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -11.417 -0.924 5.572 1.00 0.00 H new ATOM 423 N TRP A 30 -5.361 -0.176 2.477 1.00 0.00 N ATOM 424 CA TRP A 30 -4.160 0.140 3.311 1.00 0.00 C ATOM 425 C TRP A 30 -2.883 -0.396 2.642 1.00 0.00 C ATOM 426 O TRP A 30 -2.939 -1.058 1.624 1.00 0.00 O ATOM 427 CB TRP A 30 -4.424 -0.523 4.679 1.00 0.00 C ATOM 428 CG TRP A 30 -4.206 -2.014 4.641 1.00 0.00 C ATOM 429 CD1 TRP A 30 -4.211 -2.795 3.533 1.00 0.00 C ATOM 430 CD2 TRP A 30 -3.964 -2.911 5.764 1.00 0.00 C ATOM 431 NE1 TRP A 30 -3.976 -4.105 3.906 1.00 0.00 N ATOM 432 CE2 TRP A 30 -3.820 -4.229 5.270 1.00 0.00 C ATOM 433 CE3 TRP A 30 -3.854 -2.709 7.152 1.00 0.00 C ATOM 434 CZ2 TRP A 30 -3.574 -5.307 6.121 1.00 0.00 C ATOM 435 CZ3 TRP A 30 -3.608 -3.791 8.011 1.00 0.00 C ATOM 436 CH2 TRP A 30 -3.467 -5.088 7.497 1.00 0.00 C ATOM 0 H TRP A 30 -5.285 -1.023 1.913 1.00 0.00 H new ATOM 0 HA TRP A 30 -4.004 1.213 3.426 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.767 -0.081 5.428 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.448 -0.315 4.990 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -4.372 -2.450 2.523 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.924 -4.885 3.251 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -3.960 -1.714 7.559 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -3.467 -6.304 5.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -3.527 -3.624 9.075 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -3.276 -5.916 8.163 1.00 0.00 H new ATOM 447 N CYS A 31 -1.732 -0.110 3.198 1.00 0.00 N ATOM 448 CA CYS A 31 -0.462 -0.605 2.577 1.00 0.00 C ATOM 449 C CYS A 31 -0.358 -2.127 2.717 1.00 0.00 C ATOM 450 O CYS A 31 -0.257 -2.655 3.809 1.00 0.00 O ATOM 451 CB CYS A 31 0.672 0.085 3.339 1.00 0.00 C ATOM 452 SG CYS A 31 0.821 1.805 2.790 1.00 0.00 S ATOM 0 H CYS A 31 -1.615 0.441 4.049 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.420 -0.380 1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.476 0.051 4.411 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.610 -0.443 3.170 1.00 0.00 H new ATOM 457 N LYS A 32 -0.384 -2.832 1.615 1.00 0.00 N ATOM 458 CA LYS A 32 -0.286 -4.321 1.663 1.00 0.00 C ATOM 459 C LYS A 32 0.932 -4.790 0.859 1.00 0.00 C ATOM 460 O LYS A 32 1.299 -4.190 -0.134 1.00 0.00 O ATOM 461 CB LYS A 32 -1.586 -4.824 1.024 1.00 0.00 C ATOM 462 CG LYS A 32 -1.576 -6.356 0.963 1.00 0.00 C ATOM 463 CD LYS A 32 -2.754 -6.911 1.766 1.00 0.00 C ATOM 464 CE LYS A 32 -2.553 -8.412 1.997 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.846 -8.898 2.558 1.00 0.00 N ATOM 0 H LYS A 32 -0.469 -2.437 0.678 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.162 -4.700 2.678 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -2.443 -4.480 1.602 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -1.692 -4.412 0.021 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -1.640 -6.689 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -0.637 -6.740 1.363 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -2.833 -6.393 2.722 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.687 -6.736 1.231 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.310 -8.925 1.066 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -1.730 -8.597 2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -3.783 -9.920 2.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.048 -8.398 3.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -4.610 -8.715 1.877 1.00 0.00 H new ATOM 479 N TYR A 33 1.557 -5.861 1.279 1.00 0.00 N ATOM 480 CA TYR A 33 2.748 -6.374 0.539 1.00 0.00 C ATOM 481 C TYR A 33 2.300 -7.093 -0.739 1.00 0.00 C ATOM 482 O TYR A 33 1.389 -7.899 -0.721 1.00 0.00 O ATOM 483 CB TYR A 33 3.431 -7.351 1.502 1.00 0.00 C ATOM 484 CG TYR A 33 4.677 -7.911 0.857 1.00 0.00 C ATOM 485 CD1 TYR A 33 5.796 -7.092 0.666 1.00 0.00 C ATOM 486 CD2 TYR A 33 4.710 -9.249 0.448 1.00 0.00 C ATOM 487 CE1 TYR A 33 6.947 -7.611 0.065 1.00 0.00 C ATOM 488 CE2 TYR A 33 5.862 -9.768 -0.152 1.00 0.00 C ATOM 489 CZ TYR A 33 6.981 -8.950 -0.345 1.00 0.00 C ATOM 490 OH TYR A 33 8.117 -9.461 -0.939 1.00 0.00 O ATOM 0 H TYR A 33 1.293 -6.402 2.103 1.00 0.00 H new ATOM 0 HA TYR A 33 3.423 -5.574 0.234 1.00 0.00 H new ATOM 0 HB2 TYR A 33 3.688 -6.842 2.431 1.00 0.00 H new ATOM 0 HB3 TYR A 33 2.748 -8.160 1.760 1.00 0.00 H new ATOM 0 HD1 TYR A 33 5.770 -6.060 0.983 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.846 -9.881 0.596 1.00 0.00 H new ATOM 0 HE1 TYR A 33 7.810 -6.979 -0.083 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.888 -10.801 -0.467 1.00 0.00 H new ATOM 0 HH TYR A 33 7.974 -10.405 -1.162 1.00 0.00 H new