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+ -162:sc= -0.34 (180deg=-0.897!) USER MOD Single : A 2 ASN : amide:sc= -0.104 K(o=-0.1,f=-2.3!) USER MOD Single : A 4 SER OG : rot 180:sc= 0.0538 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 139:sc= -0.147 (180deg=-1.41) USER MOD Single : A 14 THR OG1 : rot 125:sc= 1.25 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0372 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 THR OG1 : rot -19:sc= 0.685 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -14.018 -5.482 5.741 1.00 10.50 N ATOM 2 CA GLU A 1 -14.781 -6.704 6.083 1.00 10.04 C ATOM 3 C GLU A 1 -13.907 -7.929 5.865 1.00 9.26 C ATOM 4 O GLU A 1 -13.269 -8.415 6.797 1.00 9.23 O ATOM 5 CB GLU A 1 -16.066 -6.824 5.245 1.00 10.50 C ATOM 6 CG GLU A 1 -17.033 -5.654 5.400 1.00 10.97 C ATOM 7 CD GLU A 1 -16.503 -4.356 4.822 1.00 11.71 C ATOM 8 OE1 GLU A 1 -16.696 -4.127 3.612 1.00 12.06 O ATOM 9 OE2 GLU A 1 -15.934 -3.548 5.583 1.00 12.08 O ATOM 0 H1 GLU A 1 -14.481 -4.653 6.166 1.00 10.50 H new ATOM 0 H2 GLU A 1 -13.049 -5.563 6.109 1.00 10.50 H new ATOM 0 H3 GLU A 1 -13.987 -5.370 4.708 1.00 10.50 H new ATOM 0 HA GLU A 1 -15.072 -6.637 7.131 1.00 10.04 H new ATOM 0 HB2 GLU A 1 -15.792 -6.916 4.194 1.00 10.50 H new ATOM 0 HB3 GLU A 1 -16.581 -7.744 5.522 1.00 10.50 H new ATOM 0 HG2 GLU A 1 -17.975 -5.903 4.911 1.00 10.97 H new ATOM 0 HG3 GLU A 1 -17.251 -5.510 6.458 1.00 10.97 H new ATOM 18 N ASN A 2 -13.872 -8.419 4.630 1.00 8.86 N ATOM 19 CA ASN A 2 -12.960 -9.499 4.263 1.00 8.32 C ATOM 20 C ASN A 2 -11.643 -8.887 3.824 1.00 7.55 C ATOM 21 O ASN A 2 -10.583 -9.501 3.932 1.00 7.54 O ATOM 22 CB ASN A 2 -13.540 -10.374 3.138 1.00 8.75 C ATOM 23 CG ASN A 2 -14.780 -11.146 3.558 1.00 9.03 C ATOM 24 OD1 ASN A 2 -15.555 -10.696 4.401 1.00 9.05 O ATOM 25 ND2 ASN A 2 -14.977 -12.319 2.976 1.00 9.50 N ATOM 0 H ASN A 2 -14.463 -8.087 3.867 1.00 8.86 H new ATOM 0 HA ASN A 2 -12.810 -10.145 5.128 1.00 8.32 H new ATOM 0 HB2 ASN A 2 -13.785 -9.742 2.285 1.00 8.75 H new ATOM 0 HB3 ASN A 2 -12.778 -11.078 2.804 1.00 8.75 H new ATOM 0 HD21 ASN A 2 -15.792 -12.880 3.223 1.00 9.50 H new ATOM 0 HD22 ASN A 2 -14.314 -12.661 2.281 1.00 9.50 H new ATOM 32 N PHE A 3 -11.735 -7.670 3.305 1.00 7.21 N ATOM 33 CA PHE A 3 -10.560 -6.867 3.017 1.00 6.75 C ATOM 34 C PHE A 3 -10.216 -6.035 4.243 1.00 6.33 C ATOM 35 O PHE A 3 -11.034 -5.912 5.162 1.00 6.52 O ATOM 36 CB PHE A 3 -10.805 -5.948 1.817 1.00 7.16 C ATOM 37 CG PHE A 3 -11.203 -6.676 0.569 1.00 7.59 C ATOM 38 CD1 PHE A 3 -10.271 -7.410 -0.144 1.00 7.71 C ATOM 39 CD2 PHE A 3 -12.507 -6.629 0.113 1.00 8.15 C ATOM 40 CE1 PHE A 3 -10.632 -8.086 -1.292 1.00 8.43 C ATOM 41 CE2 PHE A 3 -12.875 -7.303 -1.035 1.00 8.82 C ATOM 42 CZ PHE A 3 -11.945 -8.017 -1.745 1.00 8.99 C ATOM 0 H PHE A 3 -12.619 -7.217 3.074 1.00 7.21 H new ATOM 0 HA PHE A 3 -9.731 -7.530 2.771 1.00 6.75 H new ATOM 0 HB2 PHE A 3 -11.586 -5.232 2.073 1.00 7.16 H new ATOM 0 HB3 PHE A 3 -9.899 -5.375 1.619 1.00 7.16 H new ATOM 0 HD1 PHE A 3 -9.249 -7.454 0.202 1.00 7.71 H new ATOM 0 HD2 PHE A 3 -13.245 -6.060 0.659 1.00 8.15 H new ATOM 0 HE1 PHE A 3 -9.899 -8.665 -1.835 1.00 8.43 H new ATOM 0 HE2 PHE A 3 -13.900 -7.267 -1.375 1.00 8.82 H new ATOM 0 HZ PHE A 3 -12.231 -8.525 -2.654 1.00 8.99 H new ATOM 52 N SER A 4 -9.026 -5.458 4.255 1.00 6.16 N ATOM 53 CA SER A 4 -8.562 -4.706 5.405 1.00 6.20 C ATOM 54 C SER A 4 -9.274 -3.358 5.490 1.00 5.49 C ATOM 55 O SER A 4 -10.040 -3.097 6.424 1.00 5.88 O ATOM 56 CB SER A 4 -7.040 -4.520 5.317 1.00 6.76 C ATOM 57 OG SER A 4 -6.655 -4.081 4.022 1.00 6.99 O ATOM 0 H SER A 4 -8.364 -5.497 3.480 1.00 6.16 H new ATOM 0 HA SER A 4 -8.796 -5.261 6.313 1.00 6.20 H new ATOM 0 HB2 SER A 4 -6.715 -3.794 6.062 1.00 6.76 H new ATOM 0 HB3 SER A 4 -6.541 -5.461 5.549 1.00 6.76 H new ATOM 0 HG SER A 4 -5.682 -3.968 3.991 1.00 6.99 H new ATOM 63 N GLY A 5 -9.043 -2.517 4.495 1.00 4.78 N ATOM 64 CA GLY A 5 -9.665 -1.211 4.470 1.00 4.43 C ATOM 65 C GLY A 5 -8.888 -0.235 3.621 1.00 3.58 C ATOM 66 O GLY A 5 -7.697 -0.014 3.842 1.00 3.80 O ATOM 0 H GLY A 5 -8.434 -2.716 3.702 1.00 4.78 H new ATOM 0 HA2 GLY A 5 -10.681 -1.300 4.084 1.00 4.43 H new ATOM 0 HA3 GLY A 5 -9.743 -0.826 5.487 1.00 4.43 H new ATOM 70 N GLY A 6 -9.556 0.328 2.627 1.00 3.10 N ATOM 71 CA GLY A 6 -8.917 1.301 1.763 1.00 2.68 C ATOM 72 C GLY A 6 -8.177 0.636 0.630 1.00 2.10 C ATOM 73 O GLY A 6 -8.301 1.037 -0.528 1.00 2.37 O ATOM 0 H GLY A 6 -10.531 0.129 2.402 1.00 3.10 H new ATOM 0 HA2 GLY A 6 -9.669 1.979 1.359 1.00 2.68 H new ATOM 0 HA3 GLY A 6 -8.223 1.906 2.346 1.00 2.68 H new ATOM 77 N CYS A 7 -7.399 -0.376 0.971 1.00 1.51 N ATOM 78 CA CYS A 7 -6.671 -1.153 -0.014 1.00 1.01 C ATOM 79 C CYS A 7 -6.985 -2.635 0.153 1.00 0.75 C ATOM 80 O CYS A 7 -7.529 -3.048 1.179 1.00 0.87 O ATOM 81 CB CYS A 7 -5.169 -0.896 0.122 1.00 0.65 C ATOM 82 SG CYS A 7 -4.725 0.872 0.030 1.00 1.05 S ATOM 0 H CYS A 7 -7.255 -0.681 1.934 1.00 1.51 H new ATOM 0 HA CYS A 7 -6.983 -0.847 -1.013 1.00 1.01 H new ATOM 0 HB2 CYS A 7 -4.823 -1.301 1.073 1.00 0.65 H new ATOM 0 HB3 CYS A 7 -4.643 -1.437 -0.665 1.00 0.65 H new ATOM 87 N VAL A 8 -6.656 -3.426 -0.859 1.00 0.63 N ATOM 88 CA VAL A 8 -6.946 -4.856 -0.848 1.00 0.60 C ATOM 89 C VAL A 8 -6.028 -5.589 0.134 1.00 0.39 C ATOM 90 O VAL A 8 -4.951 -5.097 0.480 1.00 0.36 O ATOM 91 CB VAL A 8 -6.789 -5.456 -2.268 1.00 0.85 C ATOM 92 CG1 VAL A 8 -7.207 -6.916 -2.314 1.00 1.46 C ATOM 93 CG2 VAL A 8 -7.594 -4.650 -3.272 1.00 1.26 C ATOM 0 H VAL A 8 -6.185 -3.100 -1.703 1.00 0.63 H new ATOM 0 HA VAL A 8 -7.978 -4.987 -0.524 1.00 0.60 H new ATOM 0 HB VAL A 8 -5.732 -5.406 -2.530 1.00 0.85 H new ATOM 0 HG11 VAL A 8 -7.082 -7.299 -3.327 1.00 1.46 H new ATOM 0 HG12 VAL A 8 -6.587 -7.494 -1.629 1.00 1.46 H new ATOM 0 HG13 VAL A 8 -8.253 -7.005 -2.020 1.00 1.46 H new ATOM 0 HG21 VAL A 8 -7.475 -5.083 -4.265 1.00 1.26 H new ATOM 0 HG22 VAL A 8 -8.647 -4.668 -2.992 1.00 1.26 H new ATOM 0 HG23 VAL A 8 -7.239 -3.620 -3.280 1.00 1.26 H new ATOM 103 N ALA A 9 -6.475 -6.750 0.600 1.00 0.42 N ATOM 104 CA ALA A 9 -5.690 -7.568 1.511 1.00 0.42 C ATOM 105 C ALA A 9 -4.369 -7.968 0.867 1.00 0.38 C ATOM 106 O ALA A 9 -4.336 -8.590 -0.199 1.00 0.84 O ATOM 107 CB ALA A 9 -6.476 -8.799 1.940 1.00 0.66 C ATOM 0 H ALA A 9 -7.383 -7.146 0.358 1.00 0.42 H new ATOM 0 HA ALA A 9 -5.471 -6.978 2.401 1.00 0.42 H new ATOM 0 HB1 ALA A 9 -5.871 -9.398 2.621 1.00 0.66 H new ATOM 0 HB2 ALA A 9 -7.391 -8.489 2.444 1.00 0.66 H new ATOM 0 HB3 ALA A 9 -6.729 -9.393 1.062 1.00 0.66 H new ATOM 113 N GLY A 10 -3.284 -7.609 1.526 1.00 0.32 N ATOM 114 CA GLY A 10 -1.969 -7.797 0.953 1.00 0.28 C ATOM 115 C GLY A 10 -1.384 -6.486 0.470 1.00 0.22 C ATOM 116 O GLY A 10 -0.394 -6.468 -0.261 1.00 0.32 O ATOM 0 H GLY A 10 -3.289 -7.187 2.455 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -1.307 -8.241 1.696 1.00 0.28 H new ATOM 0 HA3 GLY A 10 -2.030 -8.498 0.121 1.00 0.28 H new ATOM 120 N TYR A 11 -2.013 -5.385 0.862 1.00 0.14 N ATOM 121 CA TYR A 11 -1.506 -4.067 0.530 1.00 0.14 C ATOM 122 C TYR A 11 -1.319 -3.210 1.763 1.00 0.21 C ATOM 123 O TYR A 11 -2.241 -3.021 2.558 1.00 0.35 O ATOM 124 CB TYR A 11 -2.429 -3.359 -0.454 1.00 0.20 C ATOM 125 CG TYR A 11 -2.407 -3.974 -1.831 1.00 0.22 C ATOM 126 CD1 TYR A 11 -3.157 -5.105 -2.118 1.00 0.38 C ATOM 127 CD2 TYR A 11 -1.618 -3.436 -2.833 1.00 0.22 C ATOM 128 CE1 TYR A 11 -3.125 -5.682 -3.365 1.00 0.47 C ATOM 129 CE2 TYR A 11 -1.580 -4.002 -4.086 1.00 0.28 C ATOM 130 CZ TYR A 11 -2.332 -5.128 -4.353 1.00 0.38 C ATOM 131 OH TYR A 11 -2.289 -5.698 -5.604 1.00 0.49 O ATOM 0 H TYR A 11 -2.874 -5.382 1.409 1.00 0.14 H new ATOM 0 HA TYR A 11 -0.531 -4.211 0.064 1.00 0.14 H new ATOM 0 HB2 TYR A 11 -3.448 -3.382 -0.068 1.00 0.20 H new ATOM 0 HB3 TYR A 11 -2.139 -2.311 -0.526 1.00 0.20 H new ATOM 0 HD1 TYR A 11 -3.777 -5.540 -1.348 1.00 0.38 H new ATOM 0 HD2 TYR A 11 -1.023 -2.558 -2.628 1.00 0.22 H new ATOM 0 HE1 TYR A 11 -3.715 -6.562 -3.572 1.00 0.47 H new ATOM 0 HE2 TYR A 11 -0.964 -3.567 -4.859 1.00 0.28 H new ATOM 0 HH TYR A 11 -1.684 -5.183 -6.178 1.00 0.49 H new ATOM 141 N MET A 12 -0.109 -2.707 1.913 1.00 0.28 N ATOM 142 CA MET A 12 0.197 -1.720 2.926 1.00 0.40 C ATOM 143 C MET A 12 -0.007 -0.338 2.336 1.00 0.34 C ATOM 144 O MET A 12 -0.233 -0.200 1.133 1.00 0.41 O ATOM 145 CB MET A 12 1.639 -1.862 3.423 1.00 0.57 C ATOM 146 CG MET A 12 2.691 -1.537 2.374 1.00 1.09 C ATOM 147 SD MET A 12 4.339 -1.339 3.083 1.00 2.12 S ATOM 148 CE MET A 12 4.611 -2.960 3.795 1.00 2.36 C ATOM 0 H MET A 12 0.689 -2.972 1.335 1.00 0.28 H new ATOM 0 HA MET A 12 -0.466 -1.872 3.778 1.00 0.40 H new ATOM 0 HB2 MET A 12 1.782 -1.206 4.282 1.00 0.57 H new ATOM 0 HB3 MET A 12 1.793 -2.883 3.773 1.00 0.57 H new ATOM 0 HG2 MET A 12 2.713 -2.332 1.628 1.00 1.09 H new ATOM 0 HG3 MET A 12 2.410 -0.621 1.855 1.00 1.09 H new ATOM 0 HE1 MET A 12 5.639 -3.271 3.609 1.00 2.36 H new ATOM 0 HE2 MET A 12 4.432 -2.920 4.870 1.00 2.36 H new ATOM 0 HE3 MET A 12 3.927 -3.677 3.340 1.00 2.36 H new ATOM 158 N ARG A 13 0.067 0.684 3.163 1.00 0.39 N ATOM 159 CA ARG A 13 -0.180 2.029 2.687 1.00 0.33 C ATOM 160 C ARG A 13 0.804 3.026 3.261 1.00 0.26 C ATOM 161 O ARG A 13 1.293 2.870 4.383 1.00 0.34 O ATOM 162 CB ARG A 13 -1.606 2.462 3.011 1.00 0.41 C ATOM 163 CG ARG A 13 -2.653 1.673 2.253 1.00 0.56 C ATOM 164 CD ARG A 13 -3.640 0.969 3.176 1.00 0.78 C ATOM 165 NE ARG A 13 -2.973 0.102 4.145 1.00 1.46 N ATOM 166 CZ ARG A 13 -3.613 -0.749 4.948 1.00 2.35 C ATOM 167 NH1 ARG A 13 -4.940 -0.765 4.983 1.00 2.82 N ATOM 168 NH2 ARG A 13 -2.928 -1.553 5.750 1.00 3.00 N ATOM 0 H ARG A 13 0.293 0.612 4.155 1.00 0.39 H new ATOM 0 HA ARG A 13 -0.046 2.013 1.605 1.00 0.33 H new ATOM 0 HB2 ARG A 13 -1.779 2.350 4.081 1.00 0.41 H new ATOM 0 HB3 ARG A 13 -1.719 3.521 2.779 1.00 0.41 H new ATOM 0 HG2 ARG A 13 -3.198 2.344 1.589 1.00 0.56 H new ATOM 0 HG3 ARG A 13 -2.159 0.933 1.623 1.00 0.56 H new ATOM 0 HD2 ARG A 13 -4.233 1.714 3.706 1.00 0.78 H new ATOM 0 HD3 ARG A 13 -4.333 0.377 2.579 1.00 0.78 H new ATOM 0 HE ARG A 13 -1.956 0.151 4.211 1.00 1.46 H new ATOM 0 HH11 ARG A 13 -5.473 -0.125 4.394 1.00 2.82 H new ATOM 0 HH12 ARG A 13 -5.426 -1.417 5.598 1.00 2.82 H new ATOM 0 HH21 ARG A 13 -1.908 -1.522 5.754 1.00 3.00 H new ATOM 0 HH22 ARG A 13 -3.421 -2.203 6.363 1.00 3.00 H new ATOM 182 N THR A 14 1.095 4.043 2.471 1.00 0.20 N ATOM 183 CA THR A 14 1.933 5.140 2.917 1.00 0.24 C ATOM 184 C THR A 14 1.086 6.172 3.663 1.00 0.20 C ATOM 185 O THR A 14 -0.144 6.046 3.700 1.00 0.20 O ATOM 186 CB THR A 14 2.638 5.810 1.725 1.00 0.34 C ATOM 187 OG1 THR A 14 1.677 6.217 0.743 1.00 0.39 O ATOM 188 CG2 THR A 14 3.641 4.861 1.099 1.00 0.50 C ATOM 0 H THR A 14 0.761 4.132 1.511 1.00 0.20 H new ATOM 0 HA THR A 14 2.693 4.740 3.588 1.00 0.24 H new ATOM 0 HB THR A 14 3.167 6.690 2.091 1.00 0.34 H new ATOM 0 HG1 THR A 14 1.779 7.175 0.563 1.00 0.39 H new ATOM 0 HG21 THR A 14 4.130 5.352 0.257 1.00 0.50 H new ATOM 0 HG22 THR A 14 4.389 4.581 1.841 1.00 0.50 H new ATOM 0 HG23 THR A 14 3.126 3.967 0.748 1.00 0.50 H new ATOM 196 N PRO A 15 1.711 7.205 4.268 1.00 0.30 N ATOM 197 CA PRO A 15 0.979 8.289 4.941 1.00 0.35 C ATOM 198 C PRO A 15 0.067 9.058 3.981 1.00 0.32 C ATOM 199 O PRO A 15 -0.786 9.838 4.407 1.00 0.44 O ATOM 200 CB PRO A 15 2.092 9.202 5.475 1.00 0.50 C ATOM 201 CG PRO A 15 3.298 8.858 4.678 1.00 0.79 C ATOM 202 CD PRO A 15 3.171 7.392 4.376 1.00 0.44 C ATOM 0 HA PRO A 15 0.317 7.909 5.719 1.00 0.35 H new ATOM 0 HB2 PRO A 15 1.829 10.253 5.357 1.00 0.50 H new ATOM 0 HB3 PRO A 15 2.262 9.034 6.538 1.00 0.50 H new ATOM 0 HG2 PRO A 15 3.344 9.446 3.761 1.00 0.79 H new ATOM 0 HG3 PRO A 15 4.211 9.067 5.236 1.00 0.79 H new ATOM 0 HD2 PRO A 15 3.682 7.124 3.452 1.00 0.44 H new ATOM 0 HD3 PRO A 15 3.600 6.777 5.167 1.00 0.44 H new ATOM 210 N ASP A 16 0.254 8.821 2.688 1.00 0.30 N ATOM 211 CA ASP A 16 -0.570 9.437 1.654 1.00 0.39 C ATOM 212 C ASP A 16 -1.894 8.703 1.541 1.00 0.38 C ATOM 213 O ASP A 16 -2.887 9.247 1.056 1.00 0.58 O ATOM 214 CB ASP A 16 0.128 9.380 0.291 1.00 0.55 C ATOM 215 CG ASP A 16 1.598 9.715 0.363 1.00 1.26 C ATOM 216 OD1 ASP A 16 2.392 8.814 0.706 1.00 1.95 O ATOM 217 OD2 ASP A 16 1.963 10.871 0.083 1.00 1.82 O ATOM 0 H ASP A 16 0.978 8.199 2.327 1.00 0.30 H new ATOM 0 HA ASP A 16 -0.734 10.477 1.935 1.00 0.39 H new ATOM 0 HB2 ASP A 16 0.009 8.381 -0.130 1.00 0.55 H new ATOM 0 HB3 ASP A 16 -0.363 10.074 -0.391 1.00 0.55 H new ATOM 222 N GLY A 17 -1.902 7.463 2.005 1.00 0.28 N ATOM 223 CA GLY A 17 -3.052 6.609 1.821 1.00 0.35 C ATOM 224 C GLY A 17 -3.001 5.910 0.477 1.00 0.27 C ATOM 225 O GLY A 17 -4.033 5.563 -0.097 1.00 0.38 O ATOM 0 H GLY A 17 -1.126 7.032 2.509 1.00 0.28 H new ATOM 0 HA2 GLY A 17 -3.090 5.868 2.619 1.00 0.35 H new ATOM 0 HA3 GLY A 17 -3.964 7.201 1.892 1.00 0.35 H new ATOM 229 N ARG A 18 -1.784 5.718 -0.019 1.00 0.20 N ATOM 230 CA ARG A 18 -1.558 5.083 -1.309 1.00 0.23 C ATOM 231 C ARG A 18 -1.276 3.598 -1.111 1.00 0.24 C ATOM 232 O ARG A 18 -0.498 3.222 -0.224 1.00 0.33 O ATOM 233 CB ARG A 18 -0.384 5.767 -2.020 1.00 0.37 C ATOM 234 CG ARG A 18 -0.133 5.281 -3.441 1.00 0.93 C ATOM 235 CD ARG A 18 -1.278 5.641 -4.380 1.00 1.57 C ATOM 236 NE ARG A 18 -0.992 5.249 -5.757 1.00 2.09 N ATOM 237 CZ ARG A 18 -1.882 5.291 -6.751 1.00 3.01 C ATOM 238 NH1 ARG A 18 -3.110 5.752 -6.535 1.00 3.52 N ATOM 239 NH2 ARG A 18 -1.535 4.882 -7.965 1.00 3.79 N ATOM 0 H ARG A 18 -0.929 5.998 0.462 1.00 0.20 H new ATOM 0 HA ARG A 18 -2.449 5.186 -1.928 1.00 0.23 H new ATOM 0 HB2 ARG A 18 -0.567 6.841 -2.045 1.00 0.37 H new ATOM 0 HB3 ARG A 18 0.520 5.611 -1.432 1.00 0.37 H new ATOM 0 HG2 ARG A 18 0.793 5.718 -3.815 1.00 0.93 H new ATOM 0 HG3 ARG A 18 0.004 4.200 -3.435 1.00 0.93 H new ATOM 0 HD2 ARG A 18 -2.192 5.150 -4.044 1.00 1.57 H new ATOM 0 HD3 ARG A 18 -1.459 6.715 -4.338 1.00 1.57 H new ATOM 0 HE ARG A 18 -0.051 4.922 -5.974 1.00 2.09 H new ATOM 0 HH11 ARG A 18 -3.377 6.076 -5.605 1.00 3.52 H new ATOM 0 HH12 ARG A 18 -3.785 5.781 -7.299 1.00 3.52 H new ATOM 0 HH21 ARG A 18 -0.591 4.537 -8.136 1.00 3.79 H new ATOM 0 HH22 ARG A 18 -2.213 4.913 -8.727 1.00 3.79 H new ATOM 253 N CYS A 19 -1.914 2.771 -1.934 1.00 0.31 N ATOM 254 CA CYS A 19 -1.814 1.319 -1.814 1.00 0.36 C ATOM 255 C CYS A 19 -0.531 0.794 -2.452 1.00 0.36 C ATOM 256 O CYS A 19 -0.192 1.152 -3.582 1.00 0.58 O ATOM 257 CB CYS A 19 -3.021 0.640 -2.477 1.00 0.50 C ATOM 258 SG CYS A 19 -4.643 1.287 -1.951 1.00 0.70 S ATOM 0 H CYS A 19 -2.512 3.085 -2.699 1.00 0.31 H new ATOM 0 HA CYS A 19 -1.798 1.082 -0.750 1.00 0.36 H new ATOM 0 HB2 CYS A 19 -2.934 0.750 -3.558 1.00 0.50 H new ATOM 0 HB3 CYS A 19 -2.984 -0.428 -2.261 1.00 0.50 H new ATOM 263 N LYS A 20 0.184 -0.036 -1.708 1.00 0.32 N ATOM 264 CA LYS A 20 1.337 -0.759 -2.227 1.00 0.37 C ATOM 265 C LYS A 20 1.304 -2.166 -1.661 1.00 0.28 C ATOM 266 O LYS A 20 0.740 -2.372 -0.595 1.00 0.33 O ATOM 267 CB LYS A 20 2.644 -0.064 -1.830 1.00 0.57 C ATOM 268 CG LYS A 20 2.733 1.379 -2.293 1.00 0.95 C ATOM 269 CD LYS A 20 4.033 2.035 -1.870 1.00 1.22 C ATOM 270 CE LYS A 20 3.972 3.538 -2.096 1.00 1.60 C ATOM 271 NZ LYS A 20 3.884 3.895 -3.542 1.00 2.50 N ATOM 0 H LYS A 20 -0.018 -0.228 -0.727 1.00 0.32 H new ATOM 0 HA LYS A 20 1.294 -0.784 -3.316 1.00 0.37 H new ATOM 0 HB2 LYS A 20 2.747 -0.095 -0.745 1.00 0.57 H new ATOM 0 HB3 LYS A 20 3.483 -0.622 -2.246 1.00 0.57 H new ATOM 0 HG2 LYS A 20 2.645 1.417 -3.379 1.00 0.95 H new ATOM 0 HG3 LYS A 20 1.894 1.942 -1.885 1.00 0.95 H new ATOM 0 HD2 LYS A 20 4.226 1.828 -0.817 1.00 1.22 H new ATOM 0 HD3 LYS A 20 4.862 1.610 -2.436 1.00 1.22 H new ATOM 0 HE2 LYS A 20 3.108 3.946 -1.571 1.00 1.60 H new ATOM 0 HE3 LYS A 20 4.858 4.004 -1.663 1.00 1.60 H new ATOM 0 HZ1 LYS A 20 3.845 4.929 -3.642 1.00 2.50 H new ATOM 0 HZ2 LYS A 20 4.720 3.530 -4.041 1.00 2.50 H new ATOM 0 HZ3 LYS A 20 3.025 3.475 -3.952 1.00 2.50 H new ATOM 285 N PRO A 21 1.858 -3.159 -2.364 1.00 0.28 N ATOM 286 CA PRO A 21 1.907 -4.533 -1.858 1.00 0.33 C ATOM 287 C PRO A 21 2.532 -4.616 -0.466 1.00 0.37 C ATOM 288 O PRO A 21 3.322 -3.755 -0.077 1.00 0.50 O ATOM 289 CB PRO A 21 2.784 -5.251 -2.878 1.00 0.54 C ATOM 290 CG PRO A 21 2.600 -4.476 -4.136 1.00 0.60 C ATOM 291 CD PRO A 21 2.465 -3.044 -3.704 1.00 0.37 C ATOM 0 HA PRO A 21 0.912 -4.965 -1.750 1.00 0.33 H new ATOM 0 HB2 PRO A 21 3.829 -5.261 -2.567 1.00 0.54 H new ATOM 0 HB3 PRO A 21 2.479 -6.290 -3.003 1.00 0.54 H new ATOM 0 HG2 PRO A 21 3.450 -4.606 -4.806 1.00 0.60 H new ATOM 0 HG3 PRO A 21 1.714 -4.809 -4.677 1.00 0.60 H new ATOM 0 HD2 PRO A 21 3.431 -2.540 -3.668 1.00 0.37 H new ATOM 0 HD3 PRO A 21 1.834 -2.474 -4.386 1.00 0.37 H new ATOM 299 N THR A 22 2.141 -5.633 0.288 1.00 0.39 N ATOM 300 CA THR A 22 2.728 -5.895 1.592 1.00 0.50 C ATOM 301 C THR A 22 4.222 -6.155 1.457 1.00 0.71 C ATOM 302 O THR A 22 5.026 -5.740 2.288 1.00 0.94 O ATOM 303 CB THR A 22 2.059 -7.111 2.250 1.00 0.59 C ATOM 304 OG1 THR A 22 1.667 -8.049 1.241 1.00 1.00 O ATOM 305 CG2 THR A 22 0.848 -6.693 3.069 1.00 0.67 C ATOM 0 H THR A 22 1.414 -6.294 0.015 1.00 0.39 H new ATOM 0 HA THR A 22 2.569 -5.017 2.218 1.00 0.50 H new ATOM 0 HB THR A 22 2.778 -7.578 2.923 1.00 0.59 H new ATOM 0 HG1 THR A 22 1.242 -8.825 1.663 1.00 1.00 H new ATOM 0 HG21 THR A 22 0.394 -7.574 3.523 1.00 0.67 H new ATOM 0 HG22 THR A 22 1.159 -6.001 3.851 1.00 0.67 H new ATOM 0 HG23 THR A 22 0.121 -6.204 2.420 1.00 0.67 H new ATOM 313 N PHE A 23 4.568 -6.854 0.395 1.00 0.82 N ATOM 314 CA PHE A 23 5.950 -7.082 0.034 1.00 1.08 C ATOM 315 C PHE A 23 6.385 -6.000 -0.945 1.00 1.23 C ATOM 316 O PHE A 23 5.650 -5.050 -1.194 1.00 1.35 O ATOM 317 CB PHE A 23 6.112 -8.480 -0.583 1.00 1.26 C ATOM 318 CG PHE A 23 5.357 -8.664 -1.870 1.00 1.18 C ATOM 319 CD1 PHE A 23 3.995 -8.879 -1.846 1.00 1.11 C ATOM 320 CD2 PHE A 23 6.008 -8.644 -3.096 1.00 1.32 C ATOM 321 CE1 PHE A 23 3.283 -9.073 -3.009 1.00 1.14 C ATOM 322 CE2 PHE A 23 5.303 -8.833 -4.267 1.00 1.30 C ATOM 323 CZ PHE A 23 3.987 -8.959 -4.269 1.00 1.17 C ATOM 0 H PHE A 23 3.896 -7.280 -0.243 1.00 0.82 H new ATOM 0 HA PHE A 23 6.580 -7.036 0.922 1.00 1.08 H new ATOM 0 HB2 PHE A 23 7.171 -8.667 -0.763 1.00 1.26 H new ATOM 0 HB3 PHE A 23 5.774 -9.226 0.136 1.00 1.26 H new ATOM 0 HD1 PHE A 23 3.477 -8.896 -0.898 1.00 1.11 H new ATOM 0 HD2 PHE A 23 7.075 -8.479 -3.134 1.00 1.32 H new ATOM 0 HE1 PHE A 23 2.228 -9.304 -2.982 1.00 1.14 H new ATOM 0 HE2 PHE A 23 5.839 -8.879 -5.204 1.00 1.30 H new ATOM 0 HZ PHE A 23 3.442 -8.977 -5.201 1.00 1.17 H new ATOM 333 N TYR A 24 7.561 -6.144 -1.508 1.00 1.41 N ATOM 334 CA TYR A 24 8.064 -5.160 -2.439 1.00 1.67 C ATOM 335 C TYR A 24 7.427 -5.340 -3.813 1.00 1.95 C ATOM 336 O TYR A 24 7.400 -6.447 -4.341 1.00 2.08 O ATOM 337 CB TYR A 24 9.579 -5.274 -2.535 1.00 1.59 C ATOM 338 CG TYR A 24 10.124 -4.751 -3.832 1.00 1.84 C ATOM 339 CD1 TYR A 24 10.108 -3.395 -4.125 1.00 2.15 C ATOM 340 CD2 TYR A 24 10.639 -5.628 -4.767 1.00 2.57 C ATOM 341 CE1 TYR A 24 10.596 -2.930 -5.323 1.00 2.86 C ATOM 342 CE2 TYR A 24 11.128 -5.175 -5.968 1.00 3.34 C ATOM 343 CZ TYR A 24 11.106 -3.822 -6.243 1.00 3.41 C ATOM 344 OH TYR A 24 11.602 -3.355 -7.434 1.00 4.32 O ATOM 0 H TYR A 24 8.187 -6.931 -1.339 1.00 1.41 H new ATOM 0 HA TYR A 24 7.803 -4.166 -2.075 1.00 1.67 H new ATOM 0 HB2 TYR A 24 10.032 -4.726 -1.709 1.00 1.59 H new ATOM 0 HB3 TYR A 24 9.867 -6.319 -2.421 1.00 1.59 H new ATOM 0 HD1 TYR A 24 9.708 -2.697 -3.404 1.00 2.15 H new ATOM 0 HD2 TYR A 24 10.657 -6.686 -4.550 1.00 2.57 H new ATOM 0 HE1 TYR A 24 10.580 -1.873 -5.542 1.00 2.86 H new ATOM 0 HE2 TYR A 24 11.526 -5.871 -6.691 1.00 3.34 H new ATOM 0 HH TYR A 24 11.925 -4.108 -7.972 1.00 4.32 H new ATOM 354 N GLN A 25 6.925 -4.236 -4.371 1.00 2.68 N ATOM 355 CA GLN A 25 6.279 -4.235 -5.688 1.00 3.26 C ATOM 356 C GLN A 25 7.068 -5.080 -6.689 1.00 3.08 C ATOM 357 O GLN A 25 8.184 -4.732 -7.075 1.00 3.65 O ATOM 358 CB GLN A 25 6.139 -2.802 -6.199 1.00 4.39 C ATOM 359 CG GLN A 25 5.514 -1.857 -5.184 1.00 5.10 C ATOM 360 CD GLN A 25 5.300 -0.457 -5.731 1.00 6.13 C ATOM 361 OE1 GLN A 25 4.248 -0.148 -6.289 1.00 6.65 O ATOM 362 NE2 GLN A 25 6.299 0.401 -5.576 1.00 6.72 N ATOM 0 H GLN A 25 6.954 -3.319 -3.925 1.00 2.68 H new ATOM 0 HA GLN A 25 5.288 -4.676 -5.583 1.00 3.26 H new ATOM 0 HB2 GLN A 25 7.123 -2.425 -6.477 1.00 4.39 H new ATOM 0 HB3 GLN A 25 5.532 -2.805 -7.104 1.00 4.39 H new ATOM 0 HG2 GLN A 25 4.557 -2.264 -4.858 1.00 5.10 H new ATOM 0 HG3 GLN A 25 6.154 -1.803 -4.303 1.00 5.10 H new ATOM 0 HE21 GLN A 25 7.156 0.107 -5.108 1.00 6.72 H new ATOM 0 HE22 GLN A 25 6.210 1.355 -5.925 1.00 6.72 H new ATOM 371 N LEU A 26 6.467 -6.182 -7.110 1.00 2.72 N ATOM 372 CA LEU A 26 7.189 -7.202 -7.852 1.00 2.83 C ATOM 373 C LEU A 26 7.117 -6.949 -9.353 1.00 3.33 C ATOM 374 O LEU A 26 6.072 -7.133 -9.981 1.00 3.57 O ATOM 375 CB LEU A 26 6.627 -8.590 -7.512 1.00 2.98 C ATOM 376 CG LEU A 26 7.655 -9.726 -7.453 1.00 3.33 C ATOM 377 CD1 LEU A 26 8.280 -9.975 -8.817 1.00 3.90 C ATOM 378 CD2 LEU A 26 8.729 -9.419 -6.417 1.00 3.89 C ATOM 0 H LEU A 26 5.482 -6.392 -6.950 1.00 2.72 H new ATOM 0 HA LEU A 26 8.238 -7.160 -7.560 1.00 2.83 H new ATOM 0 HB2 LEU A 26 6.122 -8.531 -6.548 1.00 2.98 H new ATOM 0 HB3 LEU A 26 5.870 -8.847 -8.253 1.00 2.98 H new ATOM 0 HG LEU A 26 7.134 -10.636 -7.155 1.00 3.33 H new ATOM 0 HD11 LEU A 26 9.005 -10.786 -8.743 1.00 3.90 H new ATOM 0 HD12 LEU A 26 7.502 -10.248 -9.530 1.00 3.90 H new ATOM 0 HD13 LEU A 26 8.782 -9.070 -9.158 1.00 3.90 H new ATOM 0 HD21 LEU A 26 9.451 -10.235 -6.388 1.00 3.89 H new ATOM 0 HD22 LEU A 26 9.239 -8.494 -6.685 1.00 3.89 H new ATOM 0 HD23 LEU A 26 8.267 -9.308 -5.436 1.00 3.89 H new ATOM 390 N ILE A 27 8.236 -6.510 -9.921 1.00 3.98 N ATOM 391 CA ILE A 27 8.350 -6.334 -11.358 1.00 4.73 C ATOM 392 C ILE A 27 8.642 -7.677 -12.020 1.00 4.88 C ATOM 393 O ILE A 27 7.800 -8.232 -12.730 1.00 5.15 O ATOM 394 CB ILE A 27 9.471 -5.337 -11.718 1.00 5.72 C ATOM 395 CG1 ILE A 27 9.284 -4.022 -10.956 1.00 5.95 C ATOM 396 CG2 ILE A 27 9.497 -5.079 -13.218 1.00 6.48 C ATOM 397 CD1 ILE A 27 10.435 -3.050 -11.132 1.00 6.81 C ATOM 0 H ILE A 27 9.080 -6.269 -9.401 1.00 3.98 H new ATOM 0 HA ILE A 27 7.404 -5.933 -11.721 1.00 4.73 H new ATOM 0 HB ILE A 27 10.425 -5.775 -11.426 1.00 5.72 H new ATOM 0 HG12 ILE A 27 8.363 -3.546 -11.291 1.00 5.95 H new ATOM 0 HG13 ILE A 27 9.163 -4.240 -9.895 1.00 5.95 H new ATOM 0 HG21 ILE A 27 10.294 -4.373 -13.452 1.00 6.48 H new ATOM 0 HG22 ILE A 27 9.675 -6.016 -13.745 1.00 6.48 H new ATOM 0 HG23 ILE A 27 8.540 -4.662 -13.532 1.00 6.48 H new ATOM 0 HD11 ILE A 27 10.234 -2.141 -10.564 1.00 6.81 H new ATOM 0 HD12 ILE A 27 11.356 -3.507 -10.771 1.00 6.81 H new ATOM 0 HD13 ILE A 27 10.543 -2.802 -12.188 1.00 6.81 H new ATOM 409 N THR A 28 9.836 -8.200 -11.772 1.00 5.10 N ATOM 410 CA THR A 28 10.245 -9.494 -12.294 1.00 5.52 C ATOM 411 C THR A 28 11.379 -10.052 -11.442 1.00 5.88 C ATOM 412 O THR A 28 12.526 -9.587 -11.607 1.00 6.04 O ATOM 413 CB THR A 28 10.699 -9.412 -13.769 1.00 6.36 C ATOM 414 OG1 THR A 28 9.658 -8.841 -14.575 1.00 6.83 O ATOM 415 CG2 THR A 28 11.053 -10.793 -14.311 1.00 6.76 C ATOM 416 OXT THR A 28 11.109 -10.925 -10.587 1.00 6.36 O ATOM 0 H THR A 28 10.546 -7.738 -11.204 1.00 5.10 H new ATOM 0 HA THR A 28 9.379 -10.155 -12.252 1.00 5.52 H new ATOM 0 HB THR A 28 11.586 -8.780 -13.811 1.00 6.36 H new ATOM 0 HG1 THR A 28 8.802 -8.913 -14.103 1.00 6.83 H new ATOM 0 HG21 THR A 28 11.369 -10.706 -15.351 1.00 6.76 H new ATOM 0 HG22 THR A 28 11.864 -11.219 -13.720 1.00 6.76 H new ATOM 0 HG23 THR A 28 10.180 -11.442 -14.251 1.00 6.76 H new TER 424 THR A 28