USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.58 K(o=0.58,f=-7!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0152 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 144:sc= -0.242 (180deg=-0.894) USER MOD Single : A 14 THR OG1 : rot 66:sc= 0.176 USER MOD Single : A 20 LYS NZ :NH3+ -119:sc= 0.828 (180deg=0.0696) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0136 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -0.487 -15.089 12.937 1.00 10.50 N ATOM 2 CA GLU A 1 -0.335 -15.081 11.465 1.00 10.04 C ATOM 3 C GLU A 1 -1.588 -14.507 10.810 1.00 9.26 C ATOM 4 O GLU A 1 -2.639 -15.150 10.787 1.00 9.23 O ATOM 5 CB GLU A 1 -0.076 -16.504 10.962 1.00 10.50 C ATOM 6 CG GLU A 1 0.038 -16.627 9.454 1.00 10.97 C ATOM 7 CD GLU A 1 0.046 -18.075 9.009 1.00 11.71 C ATOM 8 OE1 GLU A 1 -1.028 -18.703 8.984 1.00 12.06 O ATOM 9 OE2 GLU A 1 1.136 -18.584 8.673 1.00 12.08 O ATOM 0 H1 GLU A 1 0.372 -15.482 13.373 1.00 10.50 H new ATOM 0 H2 GLU A 1 -0.634 -14.117 13.276 1.00 10.50 H new ATOM 0 H3 GLU A 1 -1.306 -15.674 13.198 1.00 10.50 H new ATOM 0 HA GLU A 1 0.515 -14.452 11.198 1.00 10.04 H new ATOM 0 HB2 GLU A 1 0.844 -16.874 11.415 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -0.883 -17.150 11.307 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -0.795 -16.106 8.982 1.00 10.97 H new ATOM 0 HG3 GLU A 1 0.952 -16.138 9.117 1.00 10.97 H new ATOM 18 N ASN A 2 -1.474 -13.287 10.302 1.00 8.86 N ATOM 19 CA ASN A 2 -2.587 -12.609 9.644 1.00 8.32 C ATOM 20 C ASN A 2 -2.063 -11.844 8.427 1.00 7.55 C ATOM 21 O ASN A 2 -0.852 -11.764 8.222 1.00 7.54 O ATOM 22 CB ASN A 2 -3.268 -11.647 10.631 1.00 8.75 C ATOM 23 CG ASN A 2 -4.728 -11.365 10.302 1.00 9.03 C ATOM 24 OD1 ASN A 2 -5.152 -11.418 9.145 1.00 9.05 O ATOM 25 ND2 ASN A 2 -5.511 -11.055 11.326 1.00 9.50 N ATOM 0 H ASN A 2 -0.613 -12.741 10.333 1.00 8.86 H new ATOM 0 HA ASN A 2 -3.322 -13.343 9.314 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -3.205 -12.066 11.635 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -2.719 -10.705 10.644 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -6.498 -10.851 11.170 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -5.126 -11.021 12.270 1.00 9.50 H new ATOM 32 N PHE A 3 -2.960 -11.285 7.629 1.00 7.21 N ATOM 33 CA PHE A 3 -2.567 -10.523 6.451 1.00 6.75 C ATOM 34 C PHE A 3 -2.979 -9.060 6.593 1.00 6.33 C ATOM 35 O PHE A 3 -4.007 -8.748 7.198 1.00 6.52 O ATOM 36 CB PHE A 3 -3.171 -11.134 5.175 1.00 7.16 C ATOM 37 CG PHE A 3 -4.677 -11.191 5.160 1.00 7.59 C ATOM 38 CD1 PHE A 3 -5.350 -12.265 5.719 1.00 8.15 C ATOM 39 CD2 PHE A 3 -5.422 -10.170 4.581 1.00 7.71 C ATOM 40 CE1 PHE A 3 -6.731 -12.321 5.704 1.00 8.82 C ATOM 41 CE2 PHE A 3 -6.805 -10.223 4.562 1.00 8.43 C ATOM 42 CZ PHE A 3 -7.458 -11.301 5.125 1.00 8.99 C ATOM 0 H PHE A 3 -3.968 -11.344 7.775 1.00 7.21 H new ATOM 0 HA PHE A 3 -1.481 -10.567 6.367 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -2.834 -10.555 4.315 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -2.781 -12.144 5.052 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -4.789 -13.069 6.172 1.00 8.15 H new ATOM 0 HD2 PHE A 3 -4.915 -9.324 4.140 1.00 7.71 H new ATOM 0 HE1 PHE A 3 -7.242 -13.164 6.146 1.00 8.82 H new ATOM 0 HE2 PHE A 3 -7.371 -9.423 4.108 1.00 8.43 H new ATOM 0 HZ PHE A 3 -8.537 -11.346 5.112 1.00 8.99 H new ATOM 52 N SER A 4 -2.169 -8.172 6.042 1.00 6.16 N ATOM 53 CA SER A 4 -2.416 -6.741 6.135 1.00 6.20 C ATOM 54 C SER A 4 -3.536 -6.315 5.187 1.00 5.49 C ATOM 55 O SER A 4 -3.454 -6.530 3.973 1.00 5.88 O ATOM 56 CB SER A 4 -1.136 -5.977 5.798 1.00 6.76 C ATOM 57 OG SER A 4 0.012 -6.694 6.228 1.00 6.99 O ATOM 0 H SER A 4 -1.327 -8.419 5.521 1.00 6.16 H new ATOM 0 HA SER A 4 -2.725 -6.510 7.155 1.00 6.20 H new ATOM 0 HB2 SER A 4 -1.082 -5.807 4.723 1.00 6.76 H new ATOM 0 HB3 SER A 4 -1.157 -4.997 6.275 1.00 6.76 H new ATOM 0 HG SER A 4 0.819 -6.187 6.000 1.00 6.99 H new ATOM 63 N GLY A 5 -4.576 -5.712 5.743 1.00 4.78 N ATOM 64 CA GLY A 5 -5.691 -5.255 4.938 1.00 4.43 C ATOM 65 C GLY A 5 -5.837 -3.748 4.971 1.00 3.58 C ATOM 66 O GLY A 5 -6.906 -3.225 5.291 1.00 3.80 O ATOM 0 H GLY A 5 -4.668 -5.530 6.742 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -5.552 -5.583 3.908 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -6.611 -5.716 5.298 1.00 4.43 H new ATOM 70 N GLY A 6 -4.757 -3.048 4.636 1.00 3.10 N ATOM 71 CA GLY A 6 -4.785 -1.596 4.617 1.00 2.68 C ATOM 72 C GLY A 6 -5.581 -1.068 3.447 1.00 2.10 C ATOM 73 O GLY A 6 -6.148 0.020 3.501 1.00 2.37 O ATOM 0 H GLY A 6 -3.861 -3.461 4.377 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -5.218 -1.228 5.547 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -3.766 -1.213 4.566 1.00 2.68 H new ATOM 77 N CYS A 7 -5.609 -1.843 2.380 1.00 1.51 N ATOM 78 CA CYS A 7 -6.395 -1.505 1.212 1.00 1.01 C ATOM 79 C CYS A 7 -6.997 -2.774 0.624 1.00 0.75 C ATOM 80 O CYS A 7 -8.077 -3.201 1.031 1.00 0.87 O ATOM 81 CB CYS A 7 -5.524 -0.782 0.184 1.00 0.65 C ATOM 82 SG CYS A 7 -6.455 0.000 -1.171 1.00 1.05 S ATOM 0 H CYS A 7 -5.091 -2.718 2.299 1.00 1.51 H new ATOM 0 HA CYS A 7 -7.205 -0.834 1.496 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.938 -0.018 0.695 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -4.817 -1.494 -0.241 1.00 0.65 H new ATOM 87 N VAL A 8 -6.299 -3.383 -0.323 1.00 0.63 N ATOM 88 CA VAL A 8 -6.652 -4.710 -0.797 1.00 0.60 C ATOM 89 C VAL A 8 -5.863 -5.737 0.016 1.00 0.39 C ATOM 90 O VAL A 8 -4.889 -5.370 0.678 1.00 0.36 O ATOM 91 CB VAL A 8 -6.351 -4.868 -2.310 1.00 0.85 C ATOM 92 CG1 VAL A 8 -6.930 -6.165 -2.860 1.00 1.46 C ATOM 93 CG2 VAL A 8 -6.888 -3.675 -3.087 1.00 1.26 C ATOM 0 H VAL A 8 -5.482 -2.976 -0.779 1.00 0.63 H new ATOM 0 HA VAL A 8 -7.722 -4.867 -0.665 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.269 -4.908 -2.431 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -6.701 -6.244 -3.923 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.493 -7.012 -2.331 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.011 -6.169 -2.721 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -6.668 -3.802 -4.147 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -7.967 -3.605 -2.946 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -6.415 -2.762 -2.725 1.00 1.26 H new ATOM 103 N ALA A 9 -6.286 -6.998 -0.007 1.00 0.42 N ATOM 104 CA ALA A 9 -5.564 -8.060 0.692 1.00 0.42 C ATOM 105 C ALA A 9 -4.144 -8.190 0.151 1.00 0.38 C ATOM 106 O ALA A 9 -3.939 -8.629 -0.977 1.00 0.84 O ATOM 107 CB ALA A 9 -6.308 -9.387 0.574 1.00 0.66 C ATOM 0 H ALA A 9 -7.122 -7.310 -0.500 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.506 -7.795 1.748 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.753 -10.163 1.101 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.300 -9.288 1.014 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.402 -9.659 -0.477 1.00 0.66 H new ATOM 113 N GLY A 10 -3.171 -7.790 0.962 1.00 0.32 N ATOM 114 CA GLY A 10 -1.789 -7.806 0.528 1.00 0.28 C ATOM 115 C GLY A 10 -1.271 -6.409 0.243 1.00 0.22 C ATOM 116 O GLY A 10 -0.140 -6.235 -0.216 1.00 0.32 O ATOM 0 H GLY A 10 -3.317 -7.454 1.914 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.172 -8.272 1.296 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -1.697 -8.418 -0.369 1.00 0.28 H new ATOM 120 N TYR A 11 -2.108 -5.415 0.522 1.00 0.14 N ATOM 121 CA TYR A 11 -1.765 -4.018 0.299 1.00 0.14 C ATOM 122 C TYR A 11 -1.913 -3.212 1.572 1.00 0.21 C ATOM 123 O TYR A 11 -2.989 -3.161 2.172 1.00 0.35 O ATOM 124 CB TYR A 11 -2.642 -3.416 -0.795 1.00 0.20 C ATOM 125 CG TYR A 11 -2.429 -4.050 -2.144 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.075 -5.230 -2.477 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.591 -3.469 -3.085 1.00 0.22 C ATOM 128 CE1 TYR A 11 -2.896 -5.815 -3.709 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.404 -4.045 -4.322 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.019 -5.216 -4.627 1.00 0.38 C ATOM 131 OH TYR A 11 -1.869 -5.800 -5.865 1.00 0.49 O ATOM 0 H TYR A 11 -3.041 -5.556 0.908 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.723 -3.980 -0.019 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.689 -3.523 -0.512 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.439 -2.347 -0.867 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.730 -5.698 -1.757 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.077 -2.550 -2.844 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.423 -6.722 -3.966 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.767 -3.564 -5.050 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.233 -5.279 -6.398 1.00 0.49 H new ATOM 141 N MET A 12 -0.822 -2.599 1.985 1.00 0.28 N ATOM 142 CA MET A 12 -0.858 -1.653 3.077 1.00 0.40 C ATOM 143 C MET A 12 -0.865 -0.253 2.494 1.00 0.34 C ATOM 144 O MET A 12 -0.848 -0.089 1.272 1.00 0.41 O ATOM 145 CB MET A 12 0.323 -1.841 4.034 1.00 0.57 C ATOM 146 CG MET A 12 1.690 -1.703 3.382 1.00 1.09 C ATOM 147 SD MET A 12 3.030 -1.714 4.589 1.00 2.12 S ATOM 148 CE MET A 12 2.716 -3.256 5.452 1.00 2.36 C ATOM 0 H MET A 12 0.102 -2.741 1.578 1.00 0.28 H new ATOM 0 HA MET A 12 -1.761 -1.819 3.665 1.00 0.40 H new ATOM 0 HB2 MET A 12 0.243 -1.110 4.839 1.00 0.57 H new ATOM 0 HB3 MET A 12 0.250 -2.828 4.491 1.00 0.57 H new ATOM 0 HG2 MET A 12 1.836 -2.518 2.673 1.00 1.09 H new ATOM 0 HG3 MET A 12 1.726 -0.775 2.812 1.00 1.09 H new ATOM 0 HE1 MET A 12 3.664 -3.722 5.720 1.00 2.36 H new ATOM 0 HE2 MET A 12 2.141 -3.056 6.356 1.00 2.36 H new ATOM 0 HE3 MET A 12 2.152 -3.927 4.804 1.00 2.36 H new ATOM 158 N ARG A 13 -0.891 0.750 3.342 1.00 0.39 N ATOM 159 CA ARG A 13 -1.024 2.111 2.872 1.00 0.33 C ATOM 160 C ARG A 13 0.097 2.982 3.383 1.00 0.26 C ATOM 161 O ARG A 13 0.521 2.865 4.532 1.00 0.34 O ATOM 162 CB ARG A 13 -2.372 2.677 3.297 1.00 0.41 C ATOM 163 CG ARG A 13 -3.539 1.933 2.673 1.00 0.56 C ATOM 164 CD ARG A 13 -3.905 2.476 1.302 1.00 0.78 C ATOM 165 NE ARG A 13 -4.571 3.777 1.394 1.00 1.46 N ATOM 166 CZ ARG A 13 -5.879 3.965 1.187 1.00 2.35 C ATOM 167 NH1 ARG A 13 -6.647 2.945 0.827 1.00 2.82 N ATOM 168 NH2 ARG A 13 -6.416 5.172 1.331 1.00 3.00 N ATOM 0 H ARG A 13 -0.822 0.651 4.355 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.966 2.102 1.784 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -2.455 2.631 4.383 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -2.425 3.729 3.017 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.288 0.876 2.587 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -4.405 2.003 3.331 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -3.004 2.571 0.696 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.559 1.768 0.793 1.00 0.78 H new ATOM 0 HE ARG A 13 -4.002 4.590 1.631 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -6.240 2.017 0.708 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -7.644 3.088 0.669 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -5.830 5.962 1.601 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -7.414 5.308 1.172 1.00 3.00 H new ATOM 182 N THR A 14 0.575 3.846 2.511 1.00 0.20 N ATOM 183 CA THR A 14 1.603 4.798 2.876 1.00 0.24 C ATOM 184 C THR A 14 0.975 5.967 3.633 1.00 0.20 C ATOM 185 O THR A 14 -0.254 6.089 3.670 1.00 0.20 O ATOM 186 CB THR A 14 2.322 5.313 1.616 1.00 0.34 C ATOM 187 OG1 THR A 14 1.354 5.779 0.665 1.00 0.39 O ATOM 188 CG2 THR A 14 3.171 4.217 0.988 1.00 0.50 C ATOM 0 H THR A 14 0.266 3.908 1.541 1.00 0.20 H new ATOM 0 HA THR A 14 2.333 4.305 3.518 1.00 0.24 H new ATOM 0 HB THR A 14 2.979 6.134 1.905 1.00 0.34 H new ATOM 0 HG1 THR A 14 0.895 6.567 1.025 1.00 0.39 H new ATOM 0 HG21 THR A 14 3.668 4.606 0.100 1.00 0.50 H new ATOM 0 HG22 THR A 14 3.920 3.881 1.705 1.00 0.50 H new ATOM 0 HG23 THR A 14 2.534 3.378 0.709 1.00 0.50 H new ATOM 196 N PRO A 15 1.789 6.834 4.259 1.00 0.30 N ATOM 197 CA PRO A 15 1.279 8.027 4.947 1.00 0.35 C ATOM 198 C PRO A 15 0.520 8.940 3.987 1.00 0.32 C ATOM 199 O PRO A 15 -0.401 9.659 4.378 1.00 0.44 O ATOM 200 CB PRO A 15 2.542 8.722 5.462 1.00 0.50 C ATOM 201 CG PRO A 15 3.584 7.657 5.497 1.00 0.79 C ATOM 202 CD PRO A 15 3.252 6.719 4.373 1.00 0.44 C ATOM 0 HA PRO A 15 0.575 7.777 5.741 1.00 0.35 H new ATOM 0 HB2 PRO A 15 2.837 9.541 4.806 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.381 9.149 6.452 1.00 0.50 H new ATOM 0 HG2 PRO A 15 4.580 8.081 5.370 1.00 0.79 H new ATOM 0 HG3 PRO A 15 3.578 7.136 6.455 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.752 7.006 3.448 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.559 5.697 4.597 1.00 0.44 H new ATOM 210 N ASP A 16 0.916 8.886 2.723 1.00 0.30 N ATOM 211 CA ASP A 16 0.280 9.651 1.661 1.00 0.39 C ATOM 212 C ASP A 16 -0.958 8.932 1.121 1.00 0.38 C ATOM 213 O ASP A 16 -1.678 9.471 0.280 1.00 0.58 O ATOM 214 CB ASP A 16 1.285 9.922 0.537 1.00 0.55 C ATOM 215 CG ASP A 16 2.084 8.688 0.165 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.974 8.293 0.940 1.00 1.82 O ATOM 217 OD2 ASP A 16 1.833 8.118 -0.919 1.00 1.95 O ATOM 0 H ASP A 16 1.692 8.306 2.404 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.050 10.603 2.076 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.753 10.286 -0.342 1.00 0.55 H new ATOM 0 HB3 ASP A 16 1.967 10.714 0.847 1.00 0.55 H new ATOM 222 N GLY A 17 -1.202 7.714 1.598 1.00 0.28 N ATOM 223 CA GLY A 17 -2.457 7.040 1.303 1.00 0.35 C ATOM 224 C GLY A 17 -2.441 6.211 0.027 1.00 0.27 C ATOM 225 O GLY A 17 -3.449 6.145 -0.675 1.00 0.38 O ATOM 0 H GLY A 17 -0.556 7.182 2.182 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -2.712 6.391 2.140 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.247 7.787 1.227 1.00 0.35 H new ATOM 229 N ARG A 18 -1.315 5.573 -0.277 1.00 0.20 N ATOM 230 CA ARG A 18 -1.225 4.703 -1.453 1.00 0.23 C ATOM 231 C ARG A 18 -1.509 3.255 -1.094 1.00 0.24 C ATOM 232 O ARG A 18 -1.070 2.774 -0.045 1.00 0.33 O ATOM 233 CB ARG A 18 0.161 4.769 -2.080 1.00 0.37 C ATOM 234 CG ARG A 18 0.479 6.101 -2.732 1.00 0.93 C ATOM 235 CD ARG A 18 1.795 6.056 -3.496 1.00 1.57 C ATOM 236 NE ARG A 18 1.775 5.070 -4.580 1.00 2.09 N ATOM 237 CZ ARG A 18 2.735 4.942 -5.499 1.00 3.01 C ATOM 238 NH1 ARG A 18 3.811 5.721 -5.466 1.00 3.52 N ATOM 239 NH2 ARG A 18 2.618 4.028 -6.452 1.00 3.79 N ATOM 0 H ARG A 18 -0.455 5.639 0.268 1.00 0.20 H new ATOM 0 HA ARG A 18 -1.973 5.061 -2.161 1.00 0.23 H new ATOM 0 HB2 ARG A 18 0.907 4.565 -1.312 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.249 3.980 -2.827 1.00 0.37 H new ATOM 0 HG2 ARG A 18 -0.327 6.374 -3.413 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.528 6.877 -1.968 1.00 0.93 H new ATOM 0 HD2 ARG A 18 2.007 7.042 -3.909 1.00 1.57 H new ATOM 0 HD3 ARG A 18 2.605 5.818 -2.806 1.00 1.57 H new ATOM 0 HE ARG A 18 0.975 4.440 -4.636 1.00 2.09 H new ATOM 0 HH11 ARG A 18 3.909 6.425 -4.734 1.00 3.52 H new ATOM 0 HH12 ARG A 18 4.539 5.615 -6.173 1.00 3.52 H new ATOM 0 HH21 ARG A 18 1.796 3.425 -6.482 1.00 3.79 H new ATOM 0 HH22 ARG A 18 3.350 3.928 -7.155 1.00 3.79 H new ATOM 253 N CYS A 19 -2.249 2.578 -1.968 1.00 0.31 N ATOM 254 CA CYS A 19 -2.460 1.136 -1.862 1.00 0.36 C ATOM 255 C CYS A 19 -1.333 0.421 -2.582 1.00 0.36 C ATOM 256 O CYS A 19 -1.355 0.276 -3.804 1.00 0.58 O ATOM 257 CB CYS A 19 -3.802 0.727 -2.478 1.00 0.50 C ATOM 258 SG CYS A 19 -5.256 1.539 -1.735 1.00 0.70 S ATOM 0 H CYS A 19 -2.717 3.010 -2.765 1.00 0.31 H new ATOM 0 HA CYS A 19 -2.473 0.860 -0.808 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -3.781 0.953 -3.544 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -3.917 -0.353 -2.383 1.00 0.50 H new ATOM 263 N LYS A 20 -0.329 0.018 -1.831 1.00 0.32 N ATOM 264 CA LYS A 20 0.820 -0.651 -2.403 1.00 0.37 C ATOM 265 C LYS A 20 1.118 -1.917 -1.617 1.00 0.28 C ATOM 266 O LYS A 20 0.621 -2.073 -0.500 1.00 0.33 O ATOM 267 CB LYS A 20 2.029 0.301 -2.438 1.00 0.57 C ATOM 268 CG LYS A 20 2.489 0.816 -1.079 1.00 0.95 C ATOM 269 CD LYS A 20 3.500 -0.118 -0.430 1.00 1.22 C ATOM 270 CE LYS A 20 3.816 0.310 0.989 1.00 1.60 C ATOM 271 NZ LYS A 20 4.699 -0.665 1.681 1.00 2.50 N ATOM 0 H LYS A 20 -0.286 0.143 -0.820 1.00 0.32 H new ATOM 0 HA LYS A 20 0.603 -0.937 -3.432 1.00 0.37 H new ATOM 0 HB2 LYS A 20 2.863 -0.214 -2.915 1.00 0.57 H new ATOM 0 HB3 LYS A 20 1.780 1.156 -3.067 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.932 1.805 -1.197 1.00 0.95 H new ATOM 0 HG3 LYS A 20 1.626 0.929 -0.423 1.00 0.95 H new ATOM 0 HD2 LYS A 20 3.108 -1.135 -0.426 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.416 -0.132 -1.020 1.00 1.22 H new ATOM 0 HE2 LYS A 20 4.297 1.288 0.974 1.00 1.60 H new ATOM 0 HE3 LYS A 20 2.888 0.420 1.550 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 4.208 -1.047 2.515 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 4.934 -1.442 1.031 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 5.573 -0.189 1.982 1.00 2.50 H new ATOM 285 N PRO A 21 1.887 -2.847 -2.218 1.00 0.28 N ATOM 286 CA PRO A 21 2.314 -4.098 -1.597 1.00 0.33 C ATOM 287 C PRO A 21 2.567 -3.998 -0.089 1.00 0.37 C ATOM 288 O PRO A 21 2.984 -2.955 0.422 1.00 0.50 O ATOM 289 CB PRO A 21 3.639 -4.399 -2.315 1.00 0.54 C ATOM 290 CG PRO A 21 3.665 -3.555 -3.551 1.00 0.60 C ATOM 291 CD PRO A 21 2.379 -2.777 -3.596 1.00 0.37 C ATOM 0 HA PRO A 21 1.542 -4.861 -1.693 1.00 0.33 H new ATOM 0 HB2 PRO A 21 4.488 -4.168 -1.672 1.00 0.54 H new ATOM 0 HB3 PRO A 21 3.709 -5.457 -2.568 1.00 0.54 H new ATOM 0 HG2 PRO A 21 4.521 -2.880 -3.536 1.00 0.60 H new ATOM 0 HG3 PRO A 21 3.767 -4.179 -4.439 1.00 0.60 H new ATOM 0 HD2 PRO A 21 2.544 -1.747 -3.911 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.669 -3.215 -4.298 1.00 0.37 H new ATOM 299 N THR A 22 2.308 -5.088 0.618 1.00 0.39 N ATOM 300 CA THR A 22 2.669 -5.193 2.028 1.00 0.50 C ATOM 301 C THR A 22 4.166 -4.940 2.215 1.00 0.71 C ATOM 302 O THR A 22 4.607 -4.398 3.227 1.00 0.94 O ATOM 303 CB THR A 22 2.302 -6.579 2.586 1.00 0.59 C ATOM 304 OG1 THR A 22 2.592 -7.589 1.611 1.00 1.00 O ATOM 305 CG2 THR A 22 0.833 -6.633 2.965 1.00 0.67 C ATOM 0 H THR A 22 1.848 -5.916 0.239 1.00 0.39 H new ATOM 0 HA THR A 22 2.107 -4.437 2.577 1.00 0.50 H new ATOM 0 HB THR A 22 2.897 -6.760 3.481 1.00 0.59 H new ATOM 0 HG1 THR A 22 2.358 -8.469 1.972 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.595 -7.622 3.357 1.00 0.67 H new ATOM 0 HG22 THR A 22 0.626 -5.881 3.726 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.222 -6.435 2.084 1.00 0.67 H new ATOM 313 N PHE A 23 4.930 -5.336 1.211 1.00 0.82 N ATOM 314 CA PHE A 23 6.358 -5.087 1.163 1.00 1.08 C ATOM 315 C PHE A 23 6.639 -3.816 0.384 1.00 1.23 C ATOM 316 O PHE A 23 5.724 -3.053 0.068 1.00 1.35 O ATOM 317 CB PHE A 23 7.085 -6.294 0.542 1.00 1.26 C ATOM 318 CG PHE A 23 6.484 -6.775 -0.756 1.00 1.18 C ATOM 319 CD1 PHE A 23 6.901 -6.252 -1.972 1.00 1.32 C ATOM 320 CD2 PHE A 23 5.504 -7.751 -0.758 1.00 1.11 C ATOM 321 CE1 PHE A 23 6.352 -6.696 -3.161 1.00 1.30 C ATOM 322 CE2 PHE A 23 4.950 -8.202 -1.941 1.00 1.14 C ATOM 323 CZ PHE A 23 5.382 -7.657 -3.155 1.00 1.17 C ATOM 0 H PHE A 23 4.573 -5.843 0.401 1.00 0.82 H new ATOM 0 HA PHE A 23 6.734 -4.952 2.177 1.00 1.08 H new ATOM 0 HB2 PHE A 23 8.128 -6.027 0.370 1.00 1.26 H new ATOM 0 HB3 PHE A 23 7.080 -7.115 1.259 1.00 1.26 H new ATOM 0 HD1 PHE A 23 7.664 -5.488 -1.990 1.00 1.32 H new ATOM 0 HD2 PHE A 23 5.166 -8.167 0.180 1.00 1.11 H new ATOM 0 HE1 PHE A 23 6.692 -6.281 -4.098 1.00 1.30 H new ATOM 0 HE2 PHE A 23 4.190 -8.969 -1.928 1.00 1.14 H new ATOM 0 HZ PHE A 23 4.949 -7.995 -4.085 1.00 1.17 H new ATOM 333 N TYR A 24 7.899 -3.584 0.094 1.00 1.41 N ATOM 334 CA TYR A 24 8.293 -2.412 -0.656 1.00 1.67 C ATOM 335 C TYR A 24 8.019 -2.618 -2.132 1.00 1.95 C ATOM 336 O TYR A 24 8.061 -3.736 -2.632 1.00 2.08 O ATOM 337 CB TYR A 24 9.774 -2.077 -0.420 1.00 1.59 C ATOM 338 CG TYR A 24 10.706 -3.280 -0.371 1.00 1.84 C ATOM 339 CD1 TYR A 24 10.534 -4.343 -1.251 1.00 2.57 C ATOM 340 CD2 TYR A 24 11.744 -3.356 0.551 1.00 2.15 C ATOM 341 CE1 TYR A 24 11.371 -5.443 -1.215 1.00 3.34 C ATOM 342 CE2 TYR A 24 12.584 -4.451 0.593 1.00 2.86 C ATOM 343 CZ TYR A 24 12.426 -5.469 -0.272 1.00 3.41 C ATOM 344 OH TYR A 24 13.231 -6.587 -0.255 1.00 4.32 O ATOM 0 H TYR A 24 8.671 -4.193 0.367 1.00 1.41 H new ATOM 0 HA TYR A 24 7.701 -1.567 -0.306 1.00 1.67 H new ATOM 0 HB2 TYR A 24 10.110 -1.408 -1.212 1.00 1.59 H new ATOM 0 HB3 TYR A 24 9.862 -1.530 0.518 1.00 1.59 H new ATOM 0 HD1 TYR A 24 9.733 -4.309 -1.975 1.00 2.57 H new ATOM 0 HD2 TYR A 24 11.896 -2.544 1.247 1.00 2.15 H new ATOM 0 HE1 TYR A 24 11.222 -6.269 -1.895 1.00 3.34 H new ATOM 0 HE2 TYR A 24 13.375 -4.491 1.327 1.00 2.86 H new ATOM 0 HH TYR A 24 13.919 -6.484 0.435 1.00 4.32 H new ATOM 354 N GLN A 25 7.719 -1.537 -2.815 1.00 2.68 N ATOM 355 CA GLN A 25 7.448 -1.573 -4.253 1.00 3.26 C ATOM 356 C GLN A 25 8.720 -1.836 -5.072 1.00 3.08 C ATOM 357 O GLN A 25 8.948 -1.213 -6.110 1.00 3.65 O ATOM 358 CB GLN A 25 6.815 -0.259 -4.698 1.00 4.39 C ATOM 359 CG GLN A 25 5.555 0.090 -3.932 1.00 5.10 C ATOM 360 CD GLN A 25 5.014 1.459 -4.283 1.00 6.13 C ATOM 361 OE1 GLN A 25 4.184 1.606 -5.177 1.00 6.65 O ATOM 362 NE2 GLN A 25 5.481 2.476 -3.572 1.00 6.72 N ATOM 0 H GLN A 25 7.654 -0.607 -2.401 1.00 2.68 H new ATOM 0 HA GLN A 25 6.758 -2.397 -4.434 1.00 3.26 H new ATOM 0 HB2 GLN A 25 7.540 0.545 -4.576 1.00 4.39 H new ATOM 0 HB3 GLN A 25 6.581 -0.318 -5.761 1.00 4.39 H new ATOM 0 HG2 GLN A 25 4.792 -0.661 -4.137 1.00 5.10 H new ATOM 0 HG3 GLN A 25 5.763 0.050 -2.863 1.00 5.10 H new ATOM 0 HE21 GLN A 25 6.170 2.311 -2.838 1.00 6.72 H new ATOM 0 HE22 GLN A 25 5.151 3.423 -3.759 1.00 6.72 H new ATOM 371 N LEU A 26 9.531 -2.771 -4.607 1.00 2.72 N ATOM 372 CA LEU A 26 10.733 -3.174 -5.309 1.00 2.83 C ATOM 373 C LEU A 26 10.541 -4.605 -5.800 1.00 3.33 C ATOM 374 O LEU A 26 10.711 -5.563 -5.047 1.00 3.57 O ATOM 375 CB LEU A 26 11.952 -3.055 -4.383 1.00 2.98 C ATOM 376 CG LEU A 26 13.322 -2.953 -5.074 1.00 3.33 C ATOM 377 CD1 LEU A 26 14.373 -2.480 -4.083 1.00 3.90 C ATOM 378 CD2 LEU A 26 13.745 -4.287 -5.671 1.00 3.89 C ATOM 0 H LEU A 26 9.373 -3.271 -3.732 1.00 2.72 H new ATOM 0 HA LEU A 26 10.913 -2.523 -6.164 1.00 2.83 H new ATOM 0 HB2 LEU A 26 11.819 -2.175 -3.753 1.00 2.98 H new ATOM 0 HB3 LEU A 26 11.966 -3.921 -3.721 1.00 2.98 H new ATOM 0 HG LEU A 26 13.232 -2.230 -5.885 1.00 3.33 H new ATOM 0 HD11 LEU A 26 15.339 -2.411 -4.583 1.00 3.90 H new ATOM 0 HD12 LEU A 26 14.094 -1.500 -3.697 1.00 3.90 H new ATOM 0 HD13 LEU A 26 14.441 -3.189 -3.258 1.00 3.90 H new ATOM 0 HD21 LEU A 26 14.717 -4.179 -6.151 1.00 3.89 H new ATOM 0 HD22 LEU A 26 13.812 -5.034 -4.881 1.00 3.89 H new ATOM 0 HD23 LEU A 26 13.009 -4.605 -6.409 1.00 3.89 H new ATOM 390 N ILE A 27 10.148 -4.736 -7.054 1.00 3.98 N ATOM 391 CA ILE A 27 9.826 -6.031 -7.624 1.00 4.73 C ATOM 392 C ILE A 27 11.092 -6.770 -8.046 1.00 4.88 C ATOM 393 O ILE A 27 11.987 -6.188 -8.665 1.00 5.15 O ATOM 394 CB ILE A 27 8.888 -5.875 -8.839 1.00 5.72 C ATOM 395 CG1 ILE A 27 7.641 -5.078 -8.448 1.00 5.95 C ATOM 396 CG2 ILE A 27 8.495 -7.232 -9.402 1.00 6.48 C ATOM 397 CD1 ILE A 27 6.826 -5.708 -7.334 1.00 6.81 C ATOM 0 H ILE A 27 10.044 -3.955 -7.701 1.00 3.98 H new ATOM 0 HA ILE A 27 9.318 -6.614 -6.856 1.00 4.73 H new ATOM 0 HB ILE A 27 9.425 -5.330 -9.615 1.00 5.72 H new ATOM 0 HG12 ILE A 27 7.944 -4.077 -8.140 1.00 5.95 H new ATOM 0 HG13 ILE A 27 7.007 -4.962 -9.327 1.00 5.95 H new ATOM 0 HG21 ILE A 27 7.834 -7.093 -10.257 1.00 6.48 H new ATOM 0 HG22 ILE A 27 9.390 -7.768 -9.718 1.00 6.48 H new ATOM 0 HG23 ILE A 27 7.979 -7.809 -8.634 1.00 6.48 H new ATOM 0 HD11 ILE A 27 5.961 -5.082 -7.117 1.00 6.81 H new ATOM 0 HD12 ILE A 27 6.489 -6.697 -7.644 1.00 6.81 H new ATOM 0 HD13 ILE A 27 7.442 -5.798 -6.439 1.00 6.81 H new ATOM 409 N THR A 28 11.171 -8.042 -7.679 1.00 5.10 N ATOM 410 CA THR A 28 12.275 -8.893 -8.087 1.00 5.52 C ATOM 411 C THR A 28 11.988 -9.500 -9.461 1.00 5.88 C ATOM 412 O THR A 28 12.595 -9.048 -10.451 1.00 6.04 O ATOM 413 CB THR A 28 12.518 -10.029 -7.071 1.00 6.36 C ATOM 414 OG1 THR A 28 12.655 -9.483 -5.752 1.00 6.83 O ATOM 415 CG2 THR A 28 13.772 -10.830 -7.423 1.00 6.76 C ATOM 416 OXT THR A 28 11.134 -10.408 -9.543 1.00 6.36 O ATOM 0 H THR A 28 10.477 -8.508 -7.095 1.00 5.10 H new ATOM 0 HA THR A 28 13.170 -8.273 -8.133 1.00 5.52 H new ATOM 0 HB THR A 28 11.660 -10.700 -7.106 1.00 6.36 H new ATOM 0 HG1 THR A 28 12.807 -10.209 -5.112 1.00 6.83 H new ATOM 0 HG21 THR A 28 13.916 -11.623 -6.689 1.00 6.76 H new ATOM 0 HG22 THR A 28 13.657 -11.270 -8.414 1.00 6.76 H new ATOM 0 HG23 THR A 28 14.639 -10.169 -7.418 1.00 6.76 H new TER 424 THR A 28