USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 186 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 21 ASN : amide:sc= -0.492! C(o=-0.32!,f=-18!) USER MOD Set 1.2: A 23 LYS NZ :NH3+ -110:sc= 0.169! (180deg=-0.236) USER MOD Single : A 2 THR OG1 : rot -62:sc= 0.535 USER MOD Single : A 9 HIS :FLIP no HE2:sc= 0.00302 F(o=-1.1,f=0.003) USER MOD Single : A 12 THR OG1 : rot 101:sc= 0.749 USER MOD Single : A 13 GLN : amide:sc= -0.32 K(o=-0.32,f=-1.8!) USER MOD Single : A 14 ASN :FLIP amide:sc= 0.483 F(o=-0.62,f=0.48) USER MOD Single : A 18 LYS NZ :NH3+ 151:sc= -1.87 (180deg=-2.63!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -8.297 -8.168 -0.416 1.00 0.00 N ATOM 12 CA THR A 2 -8.558 -7.008 -1.263 1.00 0.00 C ATOM 13 C THR A 2 -7.445 -6.022 -1.130 1.00 0.00 C ATOM 14 O THR A 2 -7.665 -4.815 -0.951 1.00 0.00 O ATOM 15 CB THR A 2 -9.953 -6.346 -1.008 1.00 0.00 C ATOM 16 OG1 THR A 2 -10.129 -5.277 -1.951 1.00 0.00 O ATOM 17 CG2 THR A 2 -10.084 -5.780 0.428 1.00 0.00 C ATOM 0 HA THR A 2 -8.599 -7.365 -2.292 1.00 0.00 H new ATOM 0 HB THR A 2 -10.718 -7.113 -1.128 1.00 0.00 H new ATOM 0 HG1 THR A 2 -9.434 -4.600 -1.811 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.070 -5.332 0.554 1.00 0.00 H new ATOM 0 HG22 THR A 2 -9.957 -6.587 1.150 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.317 -5.023 0.592 1.00 0.00 H new ATOM 25 N CYS A 3 -6.145 -6.435 -1.265 1.00 0.00 N ATOM 26 CA CYS A 3 -5.138 -5.479 -1.102 1.00 0.00 C ATOM 27 C CYS A 3 -5.041 -4.619 -2.364 1.00 0.00 C ATOM 28 O CYS A 3 -4.016 -3.972 -2.600 1.00 0.00 O ATOM 29 CB CYS A 3 -3.797 -6.092 -0.568 1.00 0.00 C ATOM 30 SG CYS A 3 -3.033 -7.345 -1.630 1.00 0.00 S ATOM 0 H CYS A 3 -5.837 -7.384 -1.476 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.403 -4.793 -0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.082 -5.283 -0.419 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.985 -6.536 0.410 1.00 0.00 H new ATOM 35 N GLU A 4 -6.175 -4.484 -3.218 1.00 0.00 N ATOM 36 CA GLU A 4 -6.194 -3.555 -4.295 1.00 0.00 C ATOM 37 C GLU A 4 -6.801 -2.293 -3.805 1.00 0.00 C ATOM 38 O GLU A 4 -6.879 -1.314 -4.553 1.00 0.00 O ATOM 39 CB GLU A 4 -7.089 -3.985 -5.463 1.00 0.00 C ATOM 40 CG GLU A 4 -8.529 -4.172 -4.948 1.00 0.00 C ATOM 41 CD GLU A 4 -9.464 -4.302 -6.101 1.00 0.00 C ATOM 42 OE1 GLU A 4 -9.003 -4.084 -7.397 1.00 0.00 O ATOM 43 OE2 GLU A 4 -10.651 -4.587 -5.906 1.00 0.00 O ATOM 0 H GLU A 4 -7.030 -5.031 -3.119 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.163 -3.468 -4.638 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.066 -3.233 -6.252 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.721 -4.914 -5.897 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.588 -5.060 -4.319 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.817 -3.323 -4.329 1.00 0.00 H new ATOM 50 N ASP A 5 -7.242 -2.195 -2.506 1.00 0.00 N ATOM 51 CA ASP A 5 -7.729 -0.940 -2.015 1.00 0.00 C ATOM 52 C ASP A 5 -6.741 -0.488 -1.044 1.00 0.00 C ATOM 53 O ASP A 5 -6.886 0.555 -0.400 1.00 0.00 O ATOM 54 CB ASP A 5 -9.089 -1.087 -1.339 1.00 0.00 C ATOM 55 CG ASP A 5 -10.072 -1.456 -2.401 1.00 0.00 C ATOM 56 OD1 ASP A 5 -9.861 -1.123 -3.575 1.00 0.00 O ATOM 57 OD2 ASP A 5 -11.218 -2.170 -2.087 1.00 0.00 O ATOM 0 H ASP A 5 -7.255 -2.962 -1.834 1.00 0.00 H new ATOM 0 HA ASP A 5 -7.864 -0.233 -2.834 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -9.053 -1.853 -0.565 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -9.380 -0.156 -0.852 1.00 0.00 H new ATOM 62 N CYS A 6 -5.602 -1.242 -0.918 1.00 0.00 N ATOM 63 CA CYS A 6 -4.566 -0.802 -0.109 1.00 0.00 C ATOM 64 C CYS A 6 -3.458 -0.081 -0.860 1.00 0.00 C ATOM 65 O CYS A 6 -2.627 0.533 -0.181 1.00 0.00 O ATOM 66 CB CYS A 6 -3.803 -1.992 0.416 1.00 0.00 C ATOM 67 SG CYS A 6 -4.710 -3.150 1.441 1.00 0.00 S ATOM 0 H CYS A 6 -5.440 -2.135 -1.384 1.00 0.00 H new ATOM 0 HA CYS A 6 -5.057 -0.165 0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.398 -2.538 -0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.953 -1.623 0.991 1.00 0.00 H new ATOM 72 N PRO A 7 -3.234 -0.146 -2.272 1.00 0.00 N ATOM 73 CA PRO A 7 -1.996 0.148 -2.808 1.00 0.00 C ATOM 74 C PRO A 7 -1.881 1.607 -2.915 1.00 0.00 C ATOM 75 O PRO A 7 -0.807 2.126 -3.205 1.00 0.00 O ATOM 76 CB PRO A 7 -2.034 -0.533 -4.180 1.00 0.00 C ATOM 77 CG PRO A 7 -3.414 -0.128 -4.593 1.00 0.00 C ATOM 78 CD PRO A 7 -4.156 -0.530 -3.291 1.00 0.00 C ATOM 0 HA PRO A 7 -1.143 -0.193 -2.221 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.264 -0.163 -4.857 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -1.911 -1.614 -4.119 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -3.496 0.935 -4.818 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.771 -0.668 -5.470 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.109 -0.010 -3.191 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.371 -1.598 -3.261 1.00 0.00 H new ATOM 86 N GLU A 8 -2.950 2.400 -2.643 1.00 0.00 N ATOM 87 CA GLU A 8 -2.806 3.787 -2.763 1.00 0.00 C ATOM 88 C GLU A 8 -2.536 4.331 -1.421 1.00 0.00 C ATOM 89 O GLU A 8 -2.367 5.540 -1.256 1.00 0.00 O ATOM 90 CB GLU A 8 -4.105 4.432 -3.251 1.00 0.00 C ATOM 91 CG GLU A 8 -4.477 3.878 -4.631 1.00 0.00 C ATOM 92 CD GLU A 8 -5.744 4.532 -5.088 1.00 0.00 C ATOM 93 OE1 GLU A 8 -6.312 5.548 -4.328 1.00 0.00 O ATOM 94 OE2 GLU A 8 -6.281 4.169 -6.140 1.00 0.00 O ATOM 0 H GLU A 8 -3.871 2.073 -2.352 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.004 3.996 -3.471 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.908 4.234 -2.541 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.986 5.514 -3.304 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.675 4.070 -5.344 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.607 2.797 -4.581 1.00 0.00 H new ATOM 101 N HIS A 9 -2.541 3.483 -0.342 1.00 0.00 N ATOM 102 CA HIS A 9 -2.624 4.034 0.953 1.00 0.00 C ATOM 103 C HIS A 9 -1.254 4.455 1.420 1.00 0.00 C ATOM 104 O HIS A 9 -1.149 5.321 2.298 1.00 0.00 O ATOM 105 CB HIS A 9 -3.245 2.944 1.894 1.00 0.00 C ATOM 106 CG HIS A 9 -3.524 3.388 3.335 1.00 0.00 C ATOM 107 ND1 HIS A 9 -3.378 4.604 3.856 1.00 0.00 N flip ATOM 108 CD2 HIS A 9 -4.008 2.565 4.327 1.00 0.00 C flip ATOM 109 CE1 HIS A 9 -3.771 4.495 5.214 1.00 0.00 C flip ATOM 110 NE2 HIS A 9 -4.144 3.305 5.500 1.00 0.00 N flip ATOM 0 H HIS A 9 -2.489 2.465 -0.389 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.254 4.923 0.963 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -4.180 2.600 1.452 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.571 2.088 1.921 1.00 0.00 H new ATOM 0 HD1 HIS A 9 -3.050 5.443 3.377 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -4.244 1.517 4.214 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.757 5.314 5.918 1.00 0.00 H new ATOM 119 N CYS A 10 -0.107 3.910 0.880 1.00 0.00 N ATOM 120 CA CYS A 10 1.149 4.392 1.351 1.00 0.00 C ATOM 121 C CYS A 10 1.587 5.469 0.431 1.00 0.00 C ATOM 122 O CYS A 10 2.699 5.999 0.556 1.00 0.00 O ATOM 123 CB CYS A 10 2.231 3.305 1.470 1.00 0.00 C ATOM 124 SG CYS A 10 3.787 4.044 2.061 1.00 0.00 S ATOM 0 H CYS A 10 -0.070 3.184 0.165 1.00 0.00 H new ATOM 0 HA CYS A 10 1.012 4.762 2.367 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.903 2.527 2.159 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.389 2.829 0.502 1.00 0.00 H new ATOM 129 N ALA A 11 0.699 5.923 -0.535 1.00 0.00 N ATOM 130 CA ALA A 11 1.027 7.058 -1.315 1.00 0.00 C ATOM 131 C ALA A 11 0.953 8.224 -0.425 1.00 0.00 C ATOM 132 O ALA A 11 1.479 9.293 -0.744 1.00 0.00 O ATOM 133 CB ALA A 11 0.027 7.242 -2.468 1.00 0.00 C ATOM 0 H ALA A 11 -0.204 5.497 -0.743 1.00 0.00 H new ATOM 0 HA ALA A 11 2.020 6.939 -1.748 1.00 0.00 H new ATOM 0 HB1 ALA A 11 0.302 8.121 -3.051 1.00 0.00 H new ATOM 0 HB2 ALA A 11 0.045 6.361 -3.109 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.976 7.375 -2.062 1.00 0.00 H new ATOM 139 N THR A 12 0.286 8.078 0.769 1.00 0.00 N ATOM 140 CA THR A 12 0.202 9.127 1.676 1.00 0.00 C ATOM 141 C THR A 12 1.577 9.533 2.143 1.00 0.00 C ATOM 142 O THR A 12 1.849 10.726 2.314 1.00 0.00 O ATOM 143 CB THR A 12 -0.579 8.541 2.848 1.00 0.00 C ATOM 144 OG1 THR A 12 -1.857 8.093 2.382 1.00 0.00 O ATOM 145 CG2 THR A 12 -0.756 9.602 3.947 1.00 0.00 C ATOM 0 H THR A 12 -0.179 7.220 1.066 1.00 0.00 H new ATOM 0 HA THR A 12 -0.266 10.011 1.244 1.00 0.00 H new ATOM 0 HB THR A 12 -0.030 7.698 3.268 1.00 0.00 H new ATOM 0 HG1 THR A 12 -1.838 7.121 2.259 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.315 9.174 4.779 1.00 0.00 H new ATOM 0 HG22 THR A 12 0.223 9.930 4.297 1.00 0.00 H new ATOM 0 HG23 THR A 12 -1.302 10.455 3.544 1.00 0.00 H new ATOM 153 N GLN A 13 2.536 8.557 2.407 1.00 0.00 N ATOM 154 CA GLN A 13 3.815 8.938 2.925 1.00 0.00 C ATOM 155 C GLN A 13 4.832 8.683 1.899 1.00 0.00 C ATOM 156 O GLN A 13 5.573 9.599 1.530 1.00 0.00 O ATOM 157 CB GLN A 13 4.116 7.982 4.106 1.00 0.00 C ATOM 158 CG GLN A 13 3.128 8.310 5.219 1.00 0.00 C ATOM 159 CD GLN A 13 3.552 9.633 5.780 1.00 0.00 C ATOM 160 OE1 GLN A 13 4.756 9.879 5.916 1.00 0.00 O ATOM 161 NE2 GLN A 13 2.610 10.595 6.110 1.00 0.00 N ATOM 0 H GLN A 13 2.406 7.556 2.260 1.00 0.00 H new ATOM 0 HA GLN A 13 3.821 9.987 3.221 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.013 6.943 3.795 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.141 8.111 4.452 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.110 8.359 4.833 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.140 7.539 5.989 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.616 10.395 5.999 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.911 11.503 6.464 1.00 0.00 H new ATOM 170 N ASN A 14 5.000 7.432 1.377 1.00 0.00 N ATOM 171 CA ASN A 14 6.076 7.230 0.491 1.00 0.00 C ATOM 172 C ASN A 14 5.543 7.161 -0.877 1.00 0.00 C ATOM 173 O ASN A 14 5.883 8.040 -1.680 1.00 0.00 O ATOM 174 CB ASN A 14 6.748 5.890 0.835 1.00 0.00 C ATOM 175 CG ASN A 14 7.459 5.965 2.167 1.00 0.00 C ATOM 176 OD1 ASN A 14 7.991 7.188 2.640 1.00 0.00 O flip ATOM 177 ND2 ASN A 14 7.626 4.935 2.830 1.00 0.00 N flip ATOM 0 H ASN A 14 4.414 6.619 1.569 1.00 0.00 H new ATOM 0 HA ASN A 14 6.799 8.042 0.573 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.998 5.100 0.864 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.460 5.625 0.053 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.247 4.048 2.499 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.143 4.972 3.709 1.00 0.00 H new ATOM 184 N ALA A 15 4.728 6.127 -1.317 1.00 0.00 N ATOM 185 CA ALA A 15 4.530 6.054 -2.709 1.00 0.00 C ATOM 186 C ALA A 15 3.412 5.153 -3.104 1.00 0.00 C ATOM 187 O ALA A 15 2.463 5.640 -3.726 1.00 0.00 O ATOM 188 CB ALA A 15 5.834 5.489 -3.220 1.00 0.00 C ATOM 0 H ALA A 15 4.264 5.424 -0.742 1.00 0.00 H new ATOM 0 HA ALA A 15 4.263 7.030 -3.114 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.787 5.390 -4.304 1.00 0.00 H new ATOM 0 HB2 ALA A 15 6.651 6.159 -2.951 1.00 0.00 H new ATOM 0 HB3 ALA A 15 6.006 4.510 -2.773 1.00 0.00 H new ATOM 194 N ARG A 16 3.395 3.798 -2.815 1.00 0.00 N ATOM 195 CA ARG A 16 2.281 3.045 -3.281 1.00 0.00 C ATOM 196 C ARG A 16 2.144 1.875 -2.343 1.00 0.00 C ATOM 197 O ARG A 16 2.712 2.014 -1.259 1.00 0.00 O ATOM 198 CB ARG A 16 2.418 2.756 -4.804 1.00 0.00 C ATOM 199 CG ARG A 16 1.099 2.261 -5.378 1.00 0.00 C ATOM 200 CD ARG A 16 1.157 2.265 -6.907 1.00 0.00 C ATOM 201 NE ARG A 16 -0.198 2.370 -7.385 1.00 0.00 N ATOM 202 CZ ARG A 16 -0.502 2.343 -8.766 1.00 0.00 C ATOM 203 NH1 ARG A 16 0.499 2.075 -9.731 1.00 0.00 N ATOM 204 NH2 ARG A 16 -1.830 2.574 -9.183 1.00 0.00 N ATOM 0 H ARG A 16 4.108 3.283 -2.297 1.00 0.00 H new ATOM 0 HA ARG A 16 1.329 3.574 -3.246 1.00 0.00 H new ATOM 0 HB2 ARG A 16 2.730 3.662 -5.324 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.195 2.010 -4.969 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.891 1.254 -5.017 1.00 0.00 H new ATOM 0 HG3 ARG A 16 0.283 2.897 -5.036 1.00 0.00 H new ATOM 0 HD2 ARG A 16 1.758 3.100 -7.267 1.00 0.00 H new ATOM 0 HD3 ARG A 16 1.626 1.353 -7.277 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.957 2.466 -6.711 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.459 1.897 -9.435 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.260 2.060 -10.723 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.557 2.758 -8.492 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -2.063 2.557 -10.176 1.00 0.00 H new ATOM 218 N ALA A 17 1.455 0.651 -2.570 1.00 0.00 N ATOM 219 CA ALA A 17 1.429 -0.274 -1.455 1.00 0.00 C ATOM 220 C ALA A 17 1.069 -1.731 -1.743 1.00 0.00 C ATOM 221 O ALA A 17 0.743 -2.092 -2.880 1.00 0.00 O ATOM 222 CB ALA A 17 0.493 0.269 -0.340 1.00 0.00 C ATOM 0 H ALA A 17 0.983 0.362 -3.427 1.00 0.00 H new ATOM 0 HA ALA A 17 2.474 -0.318 -1.149 1.00 0.00 H new ATOM 0 HB1 ALA A 17 0.478 -0.431 0.495 1.00 0.00 H new ATOM 0 HB2 ALA A 17 0.860 1.236 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -0.516 0.383 -0.736 1.00 0.00 H new ATOM 228 N LYS A 18 1.191 -2.642 -0.653 1.00 0.00 N ATOM 229 CA LYS A 18 1.140 -4.081 -0.681 1.00 0.00 C ATOM 230 C LYS A 18 1.294 -4.428 0.768 1.00 0.00 C ATOM 231 O LYS A 18 2.077 -3.716 1.388 1.00 0.00 O ATOM 232 CB LYS A 18 2.477 -4.668 -1.277 1.00 0.00 C ATOM 233 CG LYS A 18 2.696 -4.450 -2.774 1.00 0.00 C ATOM 234 CD LYS A 18 1.782 -5.313 -3.676 1.00 0.00 C ATOM 235 CE LYS A 18 2.341 -6.756 -3.857 1.00 0.00 C ATOM 236 NZ LYS A 18 2.362 -7.520 -2.605 1.00 0.00 N ATOM 0 H LYS A 18 1.334 -2.297 0.296 1.00 0.00 H new ATOM 0 HA LYS A 18 0.262 -4.433 -1.223 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.316 -4.226 -0.739 1.00 0.00 H new ATOM 0 HB3 LYS A 18 2.500 -5.740 -1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 18 2.529 -3.398 -3.006 1.00 0.00 H new ATOM 0 HG3 LYS A 18 3.737 -4.668 -3.014 1.00 0.00 H new ATOM 0 HD2 LYS A 18 0.784 -5.362 -3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.681 -4.838 -4.652 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.734 -7.286 -4.590 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.352 -6.701 -4.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.257 -8.533 -2.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 3.266 -7.360 -2.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.579 -7.209 -1.996 1.00 0.00 H new ATOM 250 N CYS A 19 0.725 -5.469 1.527 1.00 0.00 N ATOM 251 CA CYS A 19 -0.282 -6.440 1.185 1.00 0.00 C ATOM 252 C CYS A 19 -0.047 -7.286 2.396 1.00 0.00 C ATOM 253 O CYS A 19 0.334 -8.454 2.285 1.00 0.00 O ATOM 254 CB CYS A 19 -0.103 -7.173 -0.181 1.00 0.00 C ATOM 255 SG CYS A 19 -1.448 -8.321 -0.615 1.00 0.00 S ATOM 0 H CYS A 19 1.036 -5.612 2.488 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.290 -6.065 1.007 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -0.014 -6.425 -0.969 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.836 -7.727 -0.160 1.00 0.00 H new ATOM 260 N ASP A 20 -0.016 -6.599 3.625 1.00 0.00 N ATOM 261 CA ASP A 20 0.748 -7.055 4.777 1.00 0.00 C ATOM 262 C ASP A 20 -0.052 -8.116 5.472 1.00 0.00 C ATOM 263 O ASP A 20 -0.860 -8.750 4.787 1.00 0.00 O ATOM 264 CB ASP A 20 1.078 -5.809 5.653 1.00 0.00 C ATOM 265 CG ASP A 20 1.861 -5.989 6.925 1.00 0.00 C ATOM 266 OD1 ASP A 20 2.560 -7.150 7.185 1.00 0.00 O ATOM 267 OD2 ASP A 20 1.850 -5.082 7.774 1.00 0.00 O ATOM 0 H ASP A 20 -0.528 -5.733 3.792 1.00 0.00 H new ATOM 0 HA ASP A 20 1.702 -7.512 4.513 1.00 0.00 H new ATOM 0 HB2 ASP A 20 1.627 -5.105 5.027 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.133 -5.333 5.915 1.00 0.00 H new ATOM 272 N ASN A 21 0.102 -8.433 6.854 1.00 0.00 N ATOM 273 CA ASN A 21 -0.574 -9.571 7.402 1.00 0.00 C ATOM 274 C ASN A 21 -2.020 -9.470 7.109 1.00 0.00 C ATOM 275 O ASN A 21 -2.691 -10.492 6.941 1.00 0.00 O ATOM 276 CB ASN A 21 -0.389 -9.703 8.930 1.00 0.00 C ATOM 277 CG ASN A 21 -0.939 -8.512 9.704 1.00 0.00 C ATOM 278 OD1 ASN A 21 -0.891 -7.345 9.253 1.00 0.00 O ATOM 279 ND2 ASN A 21 -1.513 -8.751 10.955 1.00 0.00 N ATOM 0 H ASN A 21 0.671 -7.904 7.515 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.135 -10.454 6.938 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.884 -10.611 9.273 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.672 -9.815 9.153 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.892 -7.976 11.499 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.553 -9.701 11.325 1.00 0.00 H new ATOM 286 N ASP A 22 -2.579 -8.220 6.949 1.00 0.00 N ATOM 287 CA ASP A 22 -3.854 -8.095 6.342 1.00 0.00 C ATOM 288 C ASP A 22 -4.010 -6.678 5.873 1.00 0.00 C ATOM 289 O ASP A 22 -4.901 -6.345 5.089 1.00 0.00 O ATOM 290 CB ASP A 22 -4.984 -8.372 7.355 1.00 0.00 C ATOM 291 CG ASP A 22 -6.297 -8.294 6.616 1.00 0.00 C ATOM 292 OD1 ASP A 22 -6.340 -8.587 5.416 1.00 0.00 O ATOM 293 OD2 ASP A 22 -7.461 -7.893 7.265 1.00 0.00 O ATOM 0 H ASP A 22 -2.144 -7.344 7.238 1.00 0.00 H new ATOM 0 HA ASP A 22 -3.921 -8.812 5.524 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.858 -9.356 7.807 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -4.958 -7.643 8.165 1.00 0.00 H new ATOM 298 N LYS A 23 -3.141 -5.718 6.366 1.00 0.00 N ATOM 299 CA LYS A 23 -3.380 -4.336 6.113 1.00 0.00 C ATOM 300 C LYS A 23 -2.140 -3.808 5.484 1.00 0.00 C ATOM 301 O LYS A 23 -1.062 -4.183 5.913 1.00 0.00 O ATOM 302 CB LYS A 23 -3.714 -3.713 7.531 1.00 0.00 C ATOM 303 CG LYS A 23 -2.727 -4.018 8.741 1.00 0.00 C ATOM 304 CD LYS A 23 -1.325 -3.368 8.676 1.00 0.00 C ATOM 305 CE LYS A 23 -0.539 -3.655 9.983 1.00 0.00 C ATOM 306 NZ LYS A 23 -0.377 -5.101 10.222 1.00 0.00 N ATOM 0 H LYS A 23 -2.308 -5.919 6.919 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.203 -4.105 5.437 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.771 -2.631 7.413 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.708 -4.055 7.819 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.209 -3.694 9.663 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.598 -5.098 8.811 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.775 -3.758 7.819 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.422 -2.292 8.530 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.443 -3.184 9.927 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.061 -3.204 10.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.961 -5.386 11.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.677 -5.628 9.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.622 -5.310 10.424 1.00 0.00 H new ATOM 320 N CYS A 24 -2.186 -3.039 4.346 1.00 0.00 N ATOM 321 CA CYS A 24 -1.094 -3.065 3.430 1.00 0.00 C ATOM 322 C CYS A 24 -0.242 -1.825 3.429 1.00 0.00 C ATOM 323 O CYS A 24 -0.776 -0.740 3.687 1.00 0.00 O ATOM 324 CB CYS A 24 -1.832 -3.017 2.138 1.00 0.00 C ATOM 325 SG CYS A 24 -3.129 -4.272 2.138 1.00 0.00 S ATOM 0 H CYS A 24 -2.959 -2.427 4.085 1.00 0.00 H new ATOM 0 HA CYS A 24 -0.429 -3.901 3.646 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.268 -2.029 1.993 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.146 -3.188 1.309 1.00 0.00 H new ATOM 330 N VAL A 25 1.141 -1.876 3.093 1.00 0.00 N ATOM 331 CA VAL A 25 1.913 -0.671 3.096 1.00 0.00 C ATOM 332 C VAL A 25 2.978 -0.711 1.932 1.00 0.00 C ATOM 333 O VAL A 25 2.680 -1.312 0.916 1.00 0.00 O ATOM 334 CB VAL A 25 2.461 -0.420 4.522 1.00 0.00 C ATOM 335 CG1 VAL A 25 3.427 -1.549 4.913 1.00 0.00 C ATOM 336 CG2 VAL A 25 3.164 0.939 4.636 1.00 0.00 C ATOM 0 H VAL A 25 1.652 -2.722 2.841 1.00 0.00 H new ATOM 0 HA VAL A 25 1.305 0.205 2.871 1.00 0.00 H new ATOM 0 HB VAL A 25 1.613 -0.407 5.207 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.810 -1.368 5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 25 2.900 -2.503 4.892 1.00 0.00 H new ATOM 0 HG13 VAL A 25 4.257 -1.578 4.207 1.00 0.00 H new ATOM 0 HG21 VAL A 25 3.533 1.074 5.653 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.001 0.975 3.939 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.458 1.735 4.398 1.00 0.00 H new ATOM 346 N CYS A 26 4.172 0.012 1.917 1.00 0.00 N ATOM 347 CA CYS A 26 4.617 0.709 0.698 1.00 0.00 C ATOM 348 C CYS A 26 5.093 -0.081 -0.540 1.00 0.00 C ATOM 349 O CYS A 26 5.557 -1.223 -0.459 1.00 0.00 O ATOM 350 CB CYS A 26 5.772 1.610 1.124 1.00 0.00 C ATOM 351 SG CYS A 26 5.260 2.634 2.532 1.00 0.00 S ATOM 0 H CYS A 26 4.798 0.107 2.717 1.00 0.00 H new ATOM 0 HA CYS A 26 3.704 1.180 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.637 1.005 1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.077 2.245 0.292 1.00 0.00 H new ATOM 356 N GLU A 27 5.034 0.621 -1.791 1.00 0.00 N ATOM 357 CA GLU A 27 5.752 0.251 -3.004 1.00 0.00 C ATOM 358 C GLU A 27 6.370 1.548 -3.438 1.00 0.00 C ATOM 359 O GLU A 27 5.957 2.565 -2.872 1.00 0.00 O ATOM 360 CB GLU A 27 4.806 -0.124 -4.177 1.00 0.00 C ATOM 361 CG GLU A 27 4.107 -1.448 -3.975 1.00 0.00 C ATOM 362 CD GLU A 27 3.256 -1.719 -5.188 1.00 0.00 C ATOM 363 OE1 GLU A 27 3.044 -0.718 -6.127 1.00 0.00 O ATOM 364 OE2 GLU A 27 2.749 -2.831 -5.360 1.00 0.00 O ATOM 0 H GLU A 27 4.463 1.457 -1.914 1.00 0.00 H new ATOM 0 HA GLU A 27 6.414 -0.590 -2.800 1.00 0.00 H new ATOM 0 HB2 GLU A 27 4.058 0.660 -4.298 1.00 0.00 H new ATOM 0 HB3 GLU A 27 5.381 -0.161 -5.102 1.00 0.00 H new ATOM 0 HG2 GLU A 27 4.836 -2.246 -3.836 1.00 0.00 H new ATOM 0 HG3 GLU A 27 3.491 -1.420 -3.076 1.00 0.00 H new ATOM 371 N PRO A 28 7.368 1.674 -4.446 1.00 0.00 N ATOM 372 CA PRO A 28 7.870 2.941 -4.835 1.00 0.00 C ATOM 373 C PRO A 28 6.956 3.540 -5.885 1.00 0.00 C ATOM 374 O PRO A 28 6.117 2.846 -6.466 1.00 0.00 O ATOM 375 CB PRO A 28 9.223 2.553 -5.448 1.00 0.00 C ATOM 376 CG PRO A 28 8.794 1.351 -6.268 1.00 0.00 C ATOM 377 CD PRO A 28 7.997 0.574 -5.174 1.00 0.00 C ATOM 0 HA PRO A 28 7.944 3.677 -4.034 1.00 0.00 H new ATOM 0 HB2 PRO A 28 9.648 3.348 -6.061 1.00 0.00 H new ATOM 0 HB3 PRO A 28 9.967 2.300 -4.693 1.00 0.00 H new ATOM 0 HG2 PRO A 28 8.176 1.625 -7.123 1.00 0.00 H new ATOM 0 HG3 PRO A 28 9.640 0.783 -6.655 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.263 -0.107 -5.605 1.00 0.00 H new ATOM 0 HD3 PRO A 28 8.649 -0.022 -4.536 1.00 0.00 H new ATOM 385 N LYS A 29 7.036 4.909 -6.121 1.00 0.00 N ATOM 386 CA LYS A 29 6.109 5.583 -6.990 1.00 0.00 C ATOM 387 C LYS A 29 6.446 5.264 -8.411 1.00 0.00 C ATOM 388 O LYS A 29 5.679 4.566 -9.080 1.00 0.00 O ATOM 389 CB LYS A 29 6.265 7.104 -6.707 1.00 0.00 C ATOM 390 CG LYS A 29 7.715 7.551 -7.027 1.00 0.00 C ATOM 391 CD LYS A 29 8.073 8.863 -6.283 1.00 0.00 C ATOM 392 CE LYS A 29 7.131 10.027 -6.631 1.00 0.00 C ATOM 393 NZ LYS A 29 7.546 11.198 -5.835 1.00 0.00 N ATOM 0 H LYS A 29 7.741 5.518 -5.705 1.00 0.00 H new ATOM 0 HA LYS A 29 5.080 5.269 -6.816 1.00 0.00 H new ATOM 0 HB2 LYS A 29 5.558 7.671 -7.313 1.00 0.00 H new ATOM 0 HB3 LYS A 29 6.031 7.315 -5.663 1.00 0.00 H new ATOM 0 HG2 LYS A 29 8.413 6.765 -6.740 1.00 0.00 H new ATOM 0 HG3 LYS A 29 7.825 7.697 -8.102 1.00 0.00 H new ATOM 0 HD2 LYS A 29 8.040 8.685 -5.208 1.00 0.00 H new ATOM 0 HD3 LYS A 29 9.097 9.146 -6.528 1.00 0.00 H new ATOM 0 HE2 LYS A 29 7.180 10.253 -7.696 1.00 0.00 H new ATOM 0 HE3 LYS A 29 6.097 9.761 -6.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 6.924 12.003 -6.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 7.479 10.971 -4.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 8.528 11.447 -6.070 1.00 0.00 H new