USER MOD reduce.3.24.130724 H: found=0, std=0, add=230, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 228 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0993 X(o=-0.099,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.08 X(o=-0.08,f=-0.56) USER MOD Single : A 14 HIS : no HD1:sc= -0.0277 X(o=-0.028,f=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 65:sc= 0.592 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.086 -1.568 -2.271 1.00 42.51 N ATOM 2 CA GLY A 1 2.184 -2.186 -3.223 1.00 31.30 C ATOM 3 C GLY A 1 0.854 -1.464 -3.315 1.00 75.51 C ATOM 4 O GLY A 1 -0.192 -2.032 -3.000 1.00 51.03 O ATOM 0 H1 GLY A 1 3.980 -2.098 -2.245 1.00 42.51 H new ATOM 0 H2 GLY A 1 3.274 -0.586 -2.558 1.00 42.51 H new ATOM 0 H3 GLY A 1 2.652 -1.576 -1.326 1.00 42.51 H new ATOM 0 HA2 GLY A 1 2.654 -2.202 -4.206 1.00 31.30 H new ATOM 0 HA3 GLY A 1 2.012 -3.223 -2.935 1.00 31.30 H new ATOM 10 N TYR A 2 0.893 -0.208 -3.746 1.00 45.15 N ATOM 11 CA TYR A 2 -0.318 0.594 -3.874 1.00 71.14 C ATOM 12 C TYR A 2 -0.159 1.651 -4.962 1.00 71.42 C ATOM 13 O TYR A 2 0.789 2.438 -4.947 1.00 21.53 O ATOM 14 CB TYR A 2 -0.654 1.264 -2.541 1.00 0.31 C ATOM 15 CG TYR A 2 -2.131 1.522 -2.348 1.00 11.25 C ATOM 16 CD1 TYR A 2 -3.050 0.481 -2.388 1.00 1.14 C ATOM 17 CD2 TYR A 2 -2.608 2.808 -2.125 1.00 52.12 C ATOM 18 CE1 TYR A 2 -4.400 0.712 -2.213 1.00 52.24 C ATOM 19 CE2 TYR A 2 -3.957 3.049 -1.948 1.00 63.30 C ATOM 20 CZ TYR A 2 -4.850 1.997 -1.994 1.00 74.30 C ATOM 21 OH TYR A 2 -6.193 2.232 -1.818 1.00 32.24 O ATOM 0 H TYR A 2 1.750 0.277 -4.013 1.00 45.15 H new ATOM 0 HA TYR A 2 -1.135 -0.070 -4.155 1.00 71.14 H new ATOM 0 HB2 TYR A 2 -0.294 0.635 -1.727 1.00 0.31 H new ATOM 0 HB3 TYR A 2 -0.117 2.210 -2.474 1.00 0.31 H new ATOM 0 HD1 TYR A 2 -2.702 -0.527 -2.559 1.00 1.14 H new ATOM 0 HD2 TYR A 2 -1.912 3.633 -2.089 1.00 52.12 H new ATOM 0 HE1 TYR A 2 -5.100 -0.110 -2.247 1.00 52.24 H new ATOM 0 HE2 TYR A 2 -4.311 4.055 -1.775 1.00 63.30 H new ATOM 0 HH TYR A 2 -6.341 3.190 -1.674 1.00 32.24 H new ATOM 31 N CYS A 3 -1.093 1.666 -5.906 1.00 72.33 N ATOM 32 CA CYS A 3 -1.060 2.625 -7.003 1.00 43.33 C ATOM 33 C CYS A 3 -2.468 2.916 -7.515 1.00 43.21 C ATOM 34 O CYS A 3 -3.358 2.072 -7.424 1.00 42.34 O ATOM 35 CB CYS A 3 -0.189 2.097 -8.144 1.00 55.12 C ATOM 36 SG CYS A 3 -0.564 0.384 -8.634 1.00 33.24 S ATOM 0 H CYS A 3 -1.884 1.023 -5.933 1.00 72.33 H new ATOM 0 HA CYS A 3 -0.631 3.554 -6.627 1.00 43.33 H new ATOM 0 HB2 CYS A 3 -0.311 2.747 -9.011 1.00 55.12 H new ATOM 0 HB3 CYS A 3 0.858 2.157 -7.846 1.00 55.12 H new ATOM 41 N ALA A 4 -2.659 4.115 -8.054 1.00 13.20 N ATOM 42 CA ALA A 4 -3.957 4.517 -8.583 1.00 44.14 C ATOM 43 C ALA A 4 -4.127 4.057 -10.027 1.00 41.44 C ATOM 44 O ALA A 4 -3.148 3.781 -10.719 1.00 21.54 O ATOM 45 CB ALA A 4 -4.124 6.026 -8.484 1.00 44.33 C ATOM 0 H ALA A 4 -1.932 4.825 -8.136 1.00 13.20 H new ATOM 0 HA ALA A 4 -4.730 4.038 -7.983 1.00 44.14 H new ATOM 0 HB1 ALA A 4 -5.098 6.311 -8.883 1.00 44.33 H new ATOM 0 HB2 ALA A 4 -4.056 6.332 -7.440 1.00 44.33 H new ATOM 0 HB3 ALA A 4 -3.339 6.517 -9.058 1.00 44.33 H new ATOM 51 N GLU A 5 -5.376 3.976 -10.474 1.00 12.14 N ATOM 52 CA GLU A 5 -5.673 3.548 -11.836 1.00 52.13 C ATOM 53 C GLU A 5 -6.187 4.717 -12.674 1.00 43.43 C ATOM 54 O GLU A 5 -6.347 5.830 -12.175 1.00 3.31 O ATOM 55 CB GLU A 5 -6.707 2.421 -11.826 1.00 55.21 C ATOM 56 CG GLU A 5 -6.139 1.079 -11.394 1.00 31.41 C ATOM 57 CD GLU A 5 -7.196 0.156 -10.820 1.00 24.33 C ATOM 58 OE1 GLU A 5 -8.138 -0.202 -11.558 1.00 0.02 O ATOM 59 OE2 GLU A 5 -7.082 -0.209 -9.631 1.00 15.22 O1- ATOM 0 H GLU A 5 -6.198 4.201 -9.913 1.00 12.14 H new ATOM 0 HA GLU A 5 -4.750 3.180 -12.283 1.00 52.13 H new ATOM 0 HB2 GLU A 5 -7.523 2.693 -11.156 1.00 55.21 H new ATOM 0 HB3 GLU A 5 -7.134 2.321 -12.824 1.00 55.21 H new ATOM 0 HG2 GLU A 5 -5.666 0.596 -12.249 1.00 31.41 H new ATOM 0 HG3 GLU A 5 -5.360 1.241 -10.649 1.00 31.41 H new ATOM 66 N LYS A 6 -6.441 4.453 -13.951 1.00 53.43 N ATOM 67 CA LYS A 6 -6.937 5.480 -14.859 1.00 22.21 C ATOM 68 C LYS A 6 -8.216 6.114 -14.320 1.00 10.44 C ATOM 69 O LYS A 6 -9.201 5.423 -14.061 1.00 72.14 O ATOM 70 CB LYS A 6 -7.198 4.881 -16.244 1.00 73.14 C ATOM 71 CG LYS A 6 -7.883 5.840 -17.202 1.00 4.13 C ATOM 72 CD LYS A 6 -7.854 5.320 -18.629 1.00 53.41 C ATOM 73 CE LYS A 6 -6.472 5.467 -19.248 1.00 41.42 C ATOM 74 NZ LYS A 6 -6.537 5.571 -20.733 1.00 73.04 N1+ ATOM 0 H LYS A 6 -6.312 3.537 -14.380 1.00 53.43 H new ATOM 0 HA LYS A 6 -6.175 6.255 -14.941 1.00 22.21 H new ATOM 0 HB2 LYS A 6 -6.250 4.563 -16.678 1.00 73.14 H new ATOM 0 HB3 LYS A 6 -7.814 3.988 -16.134 1.00 73.14 H new ATOM 0 HG2 LYS A 6 -8.916 5.991 -16.890 1.00 4.13 H new ATOM 0 HG3 LYS A 6 -7.392 6.812 -17.158 1.00 4.13 H new ATOM 0 HD2 LYS A 6 -8.150 4.271 -18.641 1.00 53.41 H new ATOM 0 HD3 LYS A 6 -8.583 5.863 -19.230 1.00 53.41 H new ATOM 0 HE2 LYS A 6 -5.985 6.354 -18.843 1.00 41.42 H new ATOM 0 HE3 LYS A 6 -5.857 4.611 -18.971 1.00 41.42 H new ATOM 0 HZ1 LYS A 6 -5.575 5.670 -21.117 1.00 73.04 H new ATOM 0 HZ2 LYS A 6 -6.978 4.713 -21.122 1.00 73.04 H new ATOM 0 HZ3 LYS A 6 -7.103 6.402 -20.998 1.00 73.04 H new ATOM 88 N GLY A 7 -8.192 7.432 -14.153 1.00 65.54 N ATOM 89 CA GLY A 7 -9.355 8.137 -13.646 1.00 35.34 C ATOM 90 C GLY A 7 -9.324 8.298 -12.139 1.00 65.24 C ATOM 91 O GLY A 7 -10.013 9.156 -11.586 1.00 13.33 O ATOM 0 H GLY A 7 -7.388 8.025 -14.360 1.00 65.54 H new ATOM 0 HA2 GLY A 7 -9.412 9.121 -14.112 1.00 35.34 H new ATOM 0 HA3 GLY A 7 -10.257 7.596 -13.932 1.00 35.34 H new ATOM 95 N ILE A 8 -8.525 7.470 -11.474 1.00 53.05 N ATOM 96 CA ILE A 8 -8.409 7.525 -10.022 1.00 25.51 C ATOM 97 C ILE A 8 -7.555 8.710 -9.584 1.00 21.01 C ATOM 98 O ILE A 8 -6.328 8.679 -9.688 1.00 10.01 O ATOM 99 CB ILE A 8 -7.798 6.230 -9.457 1.00 72.32 C ATOM 100 CG1 ILE A 8 -8.627 5.018 -9.889 1.00 70.21 C ATOM 101 CG2 ILE A 8 -7.708 6.303 -7.941 1.00 10.44 C ATOM 102 CD1 ILE A 8 -10.059 5.062 -9.403 1.00 31.12 C ATOM 0 H ILE A 8 -7.949 6.754 -11.917 1.00 53.05 H new ATOM 0 HA ILE A 8 -9.419 7.642 -9.629 1.00 25.51 H new ATOM 0 HB ILE A 8 -6.790 6.118 -9.856 1.00 72.32 H new ATOM 0 HG12 ILE A 8 -8.623 4.954 -10.977 1.00 70.21 H new ATOM 0 HG13 ILE A 8 -8.152 4.111 -9.515 1.00 70.21 H new ATOM 0 HG21 ILE A 8 -7.274 5.380 -7.557 1.00 10.44 H new ATOM 0 HG22 ILE A 8 -7.080 7.146 -7.654 1.00 10.44 H new ATOM 0 HG23 ILE A 8 -8.706 6.436 -7.523 1.00 10.44 H new ATOM 0 HD11 ILE A 8 -10.587 4.172 -9.746 1.00 31.12 H new ATOM 0 HD12 ILE A 8 -10.073 5.095 -8.314 1.00 31.12 H new ATOM 0 HD13 ILE A 8 -10.550 5.951 -9.799 1.00 31.12 H new ATOM 114 N LYS A 9 -8.211 9.754 -9.090 1.00 24.43 N ATOM 115 CA LYS A 9 -7.514 10.951 -8.632 1.00 63.34 C ATOM 116 C LYS A 9 -6.500 10.606 -7.545 1.00 64.35 C ATOM 117 O LYS A 9 -6.816 9.896 -6.589 1.00 64.23 O ATOM 118 CB LYS A 9 -8.516 11.978 -8.102 1.00 13.33 C ATOM 119 CG LYS A 9 -9.201 12.779 -9.196 1.00 43.05 C ATOM 120 CD LYS A 9 -10.667 13.017 -8.877 1.00 53.10 C ATOM 121 CE LYS A 9 -11.425 13.530 -10.093 1.00 71.31 C ATOM 122 NZ LYS A 9 -12.711 14.178 -9.711 1.00 32.34 N1+ ATOM 0 H LYS A 9 -9.226 9.796 -8.996 1.00 24.43 H new ATOM 0 HA LYS A 9 -6.980 11.378 -9.481 1.00 63.34 H new ATOM 0 HB2 LYS A 9 -9.274 11.463 -7.512 1.00 13.33 H new ATOM 0 HB3 LYS A 9 -8.000 12.664 -7.430 1.00 13.33 H new ATOM 0 HG2 LYS A 9 -8.694 13.736 -9.319 1.00 43.05 H new ATOM 0 HG3 LYS A 9 -9.115 12.249 -10.144 1.00 43.05 H new ATOM 0 HD2 LYS A 9 -11.120 12.089 -8.529 1.00 53.10 H new ATOM 0 HD3 LYS A 9 -10.751 13.738 -8.063 1.00 53.10 H new ATOM 0 HE2 LYS A 9 -10.804 14.245 -10.633 1.00 71.31 H new ATOM 0 HE3 LYS A 9 -11.623 12.702 -10.774 1.00 71.31 H new ATOM 0 HZ1 LYS A 9 -13.198 14.514 -10.566 1.00 32.34 H new ATOM 0 HZ2 LYS A 9 -13.314 13.489 -9.218 1.00 32.34 H new ATOM 0 HZ3 LYS A 9 -12.520 14.984 -9.082 1.00 32.34 H new ATOM 136 N CYS A 10 -5.282 11.114 -7.696 1.00 32.15 N ATOM 137 CA CYS A 10 -4.222 10.861 -6.727 1.00 13.41 C ATOM 138 C CYS A 10 -3.696 12.169 -6.143 1.00 5.45 C ATOM 139 O CYS A 10 -3.489 13.145 -6.864 1.00 62.30 O ATOM 140 CB CYS A 10 -3.077 10.086 -7.383 1.00 31.41 C ATOM 141 SG CYS A 10 -2.521 10.786 -8.971 1.00 21.53 S ATOM 0 H CYS A 10 -5.004 11.704 -8.480 1.00 32.15 H new ATOM 0 HA CYS A 10 -4.639 10.263 -5.917 1.00 13.41 H new ATOM 0 HB2 CYS A 10 -2.232 10.056 -6.695 1.00 31.41 H new ATOM 0 HB3 CYS A 10 -3.394 9.056 -7.543 1.00 31.41 H new ATOM 146 N HIS A 11 -3.484 12.180 -4.830 1.00 42.42 N ATOM 147 CA HIS A 11 -2.982 13.368 -4.148 1.00 71.02 C ATOM 148 C HIS A 11 -1.463 13.316 -4.014 1.00 41.55 C ATOM 149 O HIS A 11 -0.767 14.268 -4.365 1.00 55.20 O ATOM 150 CB HIS A 11 -3.623 13.496 -2.765 1.00 11.35 C ATOM 151 CG HIS A 11 -5.069 13.885 -2.810 1.00 42.52 C ATOM 152 ND1 HIS A 11 -5.607 14.873 -2.012 1.00 42.31 N ATOM 153 CD2 HIS A 11 -6.089 13.415 -3.563 1.00 65.15 C ATOM 154 CE1 HIS A 11 -6.896 14.991 -2.271 1.00 55.23 C ATOM 155 NE2 HIS A 11 -7.215 14.117 -3.210 1.00 31.32 N ATOM 0 H HIS A 11 -3.652 11.381 -4.218 1.00 42.42 H new ATOM 0 HA HIS A 11 -3.247 14.240 -4.746 1.00 71.02 H new ATOM 0 HB2 HIS A 11 -3.527 12.546 -2.239 1.00 11.35 H new ATOM 0 HB3 HIS A 11 -3.073 14.238 -2.186 1.00 11.35 H new ATOM 0 HD2 HIS A 11 -6.029 12.632 -4.305 1.00 65.15 H new ATOM 0 HE1 HIS A 11 -7.575 15.684 -1.796 1.00 55.23 H new ATOM 0 HE2 HIS A 11 -8.145 13.986 -3.607 1.00 31.32 H new ATOM 163 N ASN A 12 -0.956 12.198 -3.505 1.00 53.42 N ATOM 164 CA ASN A 12 0.481 12.023 -3.324 1.00 34.40 C ATOM 165 C ASN A 12 0.931 10.660 -3.838 1.00 30.21 C ATOM 166 O ASN A 12 2.097 10.287 -3.697 1.00 3.20 O ATOM 167 CB ASN A 12 0.852 12.174 -1.848 1.00 60.31 C ATOM 168 CG ASN A 12 2.252 12.724 -1.657 1.00 4.41 C ATOM 169 OD1 ASN A 12 2.666 13.654 -2.351 1.00 15.32 O ATOM 170 ND2 ASN A 12 2.989 12.152 -0.712 1.00 31.33 N ATOM 0 H ASN A 12 -1.518 11.400 -3.211 1.00 53.42 H new ATOM 0 HA ASN A 12 0.992 12.795 -3.900 1.00 34.40 H new ATOM 0 HB2 ASN A 12 0.135 12.836 -1.362 1.00 60.31 H new ATOM 0 HB3 ASN A 12 0.775 11.204 -1.356 1.00 60.31 H new ATOM 0 HD21 ASN A 12 3.939 12.480 -0.537 1.00 31.33 H new ATOM 0 HD22 ASN A 12 2.605 11.384 -0.161 1.00 31.33 H new ATOM 177 N ILE A 13 0.002 9.920 -4.432 1.00 62.34 N ATOM 178 CA ILE A 13 0.304 8.598 -4.967 1.00 4.52 C ATOM 179 C ILE A 13 0.448 8.640 -6.485 1.00 72.33 C ATOM 180 O ILE A 13 -0.082 9.533 -7.146 1.00 32.32 O ATOM 181 CB ILE A 13 -0.787 7.578 -4.594 1.00 42.31 C ATOM 182 CG1 ILE A 13 -0.305 6.154 -4.884 1.00 4.32 C ATOM 183 CG2 ILE A 13 -2.071 7.872 -5.356 1.00 10.05 C ATOM 184 CD1 ILE A 13 -1.153 5.085 -4.232 1.00 23.52 C ATOM 0 H ILE A 13 -0.967 10.213 -4.555 1.00 62.34 H new ATOM 0 HA ILE A 13 1.249 8.285 -4.523 1.00 4.52 H new ATOM 0 HB ILE A 13 -0.993 7.663 -3.527 1.00 42.31 H new ATOM 0 HG12 ILE A 13 -0.298 5.994 -5.962 1.00 4.32 H new ATOM 0 HG13 ILE A 13 0.724 6.050 -4.540 1.00 4.32 H new ATOM 0 HG21 ILE A 13 -2.832 7.142 -5.081 1.00 10.05 H new ATOM 0 HG22 ILE A 13 -2.421 8.873 -5.106 1.00 10.05 H new ATOM 0 HG23 ILE A 13 -1.880 7.811 -6.427 1.00 10.05 H new ATOM 0 HD11 ILE A 13 -0.753 4.102 -4.480 1.00 23.52 H new ATOM 0 HD12 ILE A 13 -1.140 5.219 -3.150 1.00 23.52 H new ATOM 0 HD13 ILE A 13 -2.178 5.162 -4.595 1.00 23.52 H new ATOM 196 N HIS A 14 1.169 7.666 -7.032 1.00 34.25 N ATOM 197 CA HIS A 14 1.382 7.589 -8.473 1.00 73.30 C ATOM 198 C HIS A 14 0.488 6.523 -9.098 1.00 40.11 C ATOM 199 O HIS A 14 0.061 5.583 -8.426 1.00 51.13 O ATOM 200 CB HIS A 14 2.849 7.285 -8.778 1.00 72.22 C ATOM 201 CG HIS A 14 3.801 8.289 -8.204 1.00 52.12 C ATOM 202 ND1 HIS A 14 5.137 8.024 -7.993 1.00 13.52 N ATOM 203 CD2 HIS A 14 3.603 9.565 -7.797 1.00 3.32 C ATOM 204 CE1 HIS A 14 5.720 9.092 -7.480 1.00 15.02 C ATOM 205 NE2 HIS A 14 4.811 10.041 -7.352 1.00 71.45 N ATOM 0 H HIS A 14 1.615 6.919 -6.499 1.00 34.25 H new ATOM 0 HA HIS A 14 1.122 8.555 -8.906 1.00 73.30 H new ATOM 0 HB2 HIS A 14 3.096 6.298 -8.387 1.00 72.22 H new ATOM 0 HB3 HIS A 14 2.986 7.243 -9.859 1.00 72.22 H new ATOM 0 HD2 HIS A 14 2.669 10.107 -7.818 1.00 3.32 H new ATOM 0 HE1 HIS A 14 6.763 9.175 -7.211 1.00 15.02 H new ATOM 0 HE2 HIS A 14 4.979 10.977 -6.982 1.00 71.45 H new ATOM 213 N CYS A 15 0.208 6.674 -10.388 1.00 34.01 N ATOM 214 CA CYS A 15 -0.635 5.726 -11.105 1.00 30.12 C ATOM 215 C CYS A 15 0.152 4.473 -11.480 1.00 53.45 C ATOM 216 O CYS A 15 1.358 4.533 -11.720 1.00 43.32 O ATOM 217 CB CYS A 15 -1.214 6.374 -12.364 1.00 74.22 C ATOM 218 SG CYS A 15 -1.937 8.023 -12.086 1.00 33.34 S ATOM 0 H CYS A 15 0.554 7.446 -10.959 1.00 34.01 H new ATOM 0 HA CYS A 15 -1.453 5.436 -10.446 1.00 30.12 H new ATOM 0 HB2 CYS A 15 -0.426 6.456 -13.113 1.00 74.22 H new ATOM 0 HB3 CYS A 15 -1.980 5.718 -12.778 1.00 74.22 H new ATOM 223 N CYS A 16 -0.540 3.339 -11.529 1.00 71.44 N ATOM 224 CA CYS A 16 0.093 2.072 -11.874 1.00 71.12 C ATOM 225 C CYS A 16 0.818 2.172 -13.214 1.00 21.02 C ATOM 226 O CYS A 16 0.706 3.177 -13.917 1.00 51.14 O ATOM 227 CB CYS A 16 -0.952 0.955 -11.930 1.00 75.41 C ATOM 228 SG CYS A 16 -1.757 0.610 -10.333 1.00 50.24 S ATOM 0 H CYS A 16 -1.539 3.272 -11.334 1.00 71.44 H new ATOM 0 HA CYS A 16 0.825 1.838 -11.101 1.00 71.12 H new ATOM 0 HB2 CYS A 16 -1.716 1.223 -12.660 1.00 75.41 H new ATOM 0 HB3 CYS A 16 -0.475 0.043 -12.289 1.00 75.41 H new ATOM 233 N SER A 17 1.560 1.125 -13.559 1.00 65.23 N ATOM 234 CA SER A 17 2.305 1.097 -14.813 1.00 11.12 C ATOM 235 C SER A 17 1.394 1.416 -15.994 1.00 42.44 C ATOM 236 O SER A 17 0.236 1.002 -16.029 1.00 2.52 O ATOM 237 CB SER A 17 2.957 -0.272 -15.012 1.00 40.10 C ATOM 238 OG SER A 17 1.992 -1.252 -15.355 1.00 74.44 O ATOM 0 H SER A 17 1.662 0.285 -12.989 1.00 65.23 H new ATOM 0 HA SER A 17 3.083 1.858 -14.762 1.00 11.12 H new ATOM 0 HB2 SER A 17 3.710 -0.209 -15.797 1.00 40.10 H new ATOM 0 HB3 SER A 17 3.473 -0.569 -14.099 1.00 40.10 H new ATOM 0 HG SER A 17 2.434 -2.118 -15.478 1.00 74.44 H new ATOM 244 N GLY A 18 1.927 2.155 -16.962 1.00 33.02 N ATOM 245 CA GLY A 18 1.149 2.518 -18.132 1.00 44.11 C ATOM 246 C GLY A 18 0.502 3.882 -17.998 1.00 74.43 C ATOM 247 O GLY A 18 0.246 4.557 -18.996 1.00 64.43 O ATOM 0 H GLY A 18 2.884 2.509 -16.957 1.00 33.02 H new ATOM 0 HA2 GLY A 18 1.794 2.510 -19.010 1.00 44.11 H new ATOM 0 HA3 GLY A 18 0.376 1.767 -18.298 1.00 44.11 H new ATOM 251 N LEU A 19 0.235 4.290 -16.762 1.00 24.11 N ATOM 252 CA LEU A 19 -0.387 5.582 -16.501 1.00 60.22 C ATOM 253 C LEU A 19 0.539 6.479 -15.688 1.00 32.32 C ATOM 254 O LEU A 19 1.395 5.997 -14.945 1.00 42.01 O ATOM 255 CB LEU A 19 -1.711 5.391 -15.759 1.00 14.23 C ATOM 256 CG LEU A 19 -2.684 4.381 -16.370 1.00 50.35 C ATOM 257 CD1 LEU A 19 -3.561 3.766 -15.291 1.00 71.31 C ATOM 258 CD2 LEU A 19 -3.539 5.045 -17.440 1.00 41.13 C ATOM 0 H LEU A 19 0.440 3.744 -15.925 1.00 24.11 H new ATOM 0 HA LEU A 19 -0.580 6.065 -17.459 1.00 60.22 H new ATOM 0 HB2 LEU A 19 -1.490 5.081 -14.738 1.00 14.23 H new ATOM 0 HB3 LEU A 19 -2.212 6.357 -15.697 1.00 14.23 H new ATOM 0 HG LEU A 19 -2.105 3.584 -16.838 1.00 50.35 H new ATOM 0 HD11 LEU A 19 -4.247 3.050 -15.744 1.00 71.31 H new ATOM 0 HD12 LEU A 19 -2.934 3.255 -14.560 1.00 71.31 H new ATOM 0 HD13 LEU A 19 -4.132 4.551 -14.795 1.00 71.31 H new ATOM 0 HD21 LEU A 19 -4.225 4.312 -17.864 1.00 41.13 H new ATOM 0 HD22 LEU A 19 -4.109 5.861 -16.996 1.00 41.13 H new ATOM 0 HD23 LEU A 19 -2.896 5.438 -18.228 1.00 41.13 H new ATOM 270 N THR A 20 0.362 7.790 -15.829 1.00 60.22 N ATOM 271 CA THR A 20 1.181 8.755 -15.108 1.00 72.20 C ATOM 272 C THR A 20 0.315 9.772 -14.373 1.00 12.50 C ATOM 273 O THR A 20 -0.661 10.282 -14.923 1.00 35.11 O ATOM 274 CB THR A 20 2.136 9.501 -16.057 1.00 60.35 C ATOM 275 OG1 THR A 20 2.709 8.585 -16.997 1.00 31.33 O ATOM 276 CG2 THR A 20 3.245 10.193 -15.276 1.00 54.11 C ATOM 0 H THR A 20 -0.343 8.207 -16.437 1.00 60.22 H new ATOM 0 HA THR A 20 1.768 8.191 -14.383 1.00 72.20 H new ATOM 0 HB THR A 20 1.562 10.258 -16.592 1.00 60.35 H new ATOM 0 HG1 THR A 20 3.314 9.068 -17.598 1.00 31.33 H new ATOM 0 HG21 THR A 20 3.907 10.713 -15.968 1.00 54.11 H new ATOM 0 HG22 THR A 20 2.808 10.911 -14.582 1.00 54.11 H new ATOM 0 HG23 THR A 20 3.815 9.450 -14.718 1.00 54.11 H new ATOM 284 N CYS A 21 0.678 10.062 -13.129 1.00 62.33 N ATOM 285 CA CYS A 21 -0.066 11.018 -12.318 1.00 53.03 C ATOM 286 C CYS A 21 0.096 12.435 -12.862 1.00 53.45 C ATOM 287 O CYS A 21 0.978 13.179 -12.436 1.00 43.23 O ATOM 288 CB CYS A 21 0.406 10.963 -10.864 1.00 22.12 C ATOM 289 SG CYS A 21 -0.838 11.524 -9.657 1.00 24.43 S ATOM 0 H CYS A 21 1.484 9.648 -12.660 1.00 62.33 H new ATOM 0 HA CYS A 21 -1.121 10.748 -12.361 1.00 53.03 H new ATOM 0 HB2 CYS A 21 0.693 9.939 -10.625 1.00 22.12 H new ATOM 0 HB3 CYS A 21 1.300 11.577 -10.760 1.00 22.12 H new ATOM 294 N LYS A 22 -0.763 12.801 -13.808 1.00 73.52 N ATOM 295 CA LYS A 22 -0.717 14.128 -14.411 1.00 72.41 C ATOM 296 C LYS A 22 -1.620 15.099 -13.657 1.00 64.04 C ATOM 297 O LYS A 22 -2.658 14.710 -13.122 1.00 15.52 O ATOM 298 CB LYS A 22 -1.141 14.058 -15.880 1.00 23.13 C ATOM 299 CG LYS A 22 -0.240 13.180 -16.731 1.00 50.55 C ATOM 300 CD LYS A 22 1.018 13.920 -17.157 1.00 32.32 C ATOM 301 CE LYS A 22 2.126 13.774 -16.127 1.00 23.25 C ATOM 302 NZ LYS A 22 3.476 13.814 -16.755 1.00 52.21 N1+ ATOM 0 H LYS A 22 -1.499 12.197 -14.173 1.00 73.52 H new ATOM 0 HA LYS A 22 0.309 14.492 -14.352 1.00 72.41 H new ATOM 0 HB2 LYS A 22 -2.162 13.680 -15.937 1.00 23.13 H new ATOM 0 HB3 LYS A 22 -1.150 15.066 -16.295 1.00 23.13 H new ATOM 0 HG2 LYS A 22 0.034 12.287 -16.170 1.00 50.55 H new ATOM 0 HG3 LYS A 22 -0.784 12.847 -17.615 1.00 50.55 H new ATOM 0 HD2 LYS A 22 1.360 13.535 -18.118 1.00 32.32 H new ATOM 0 HD3 LYS A 22 0.789 14.976 -17.300 1.00 32.32 H new ATOM 0 HE2 LYS A 22 2.044 14.573 -15.390 1.00 23.25 H new ATOM 0 HE3 LYS A 22 2.002 12.833 -15.591 1.00 23.25 H new ATOM 0 HZ1 LYS A 22 4.204 13.711 -16.020 1.00 52.21 H new ATOM 0 HZ2 LYS A 22 3.563 13.036 -17.440 1.00 52.21 H new ATOM 0 HZ3 LYS A 22 3.604 14.722 -17.245 1.00 52.21 H new ATOM 316 N CYS A 23 -1.219 16.366 -13.620 1.00 43.22 N ATOM 317 CA CYS A 23 -1.991 17.394 -12.933 1.00 72.34 C ATOM 318 C CYS A 23 -2.041 18.678 -13.756 1.00 50.21 C ATOM 319 O CYS A 23 -1.017 19.316 -13.994 1.00 42.52 O ATOM 320 CB CYS A 23 -1.387 17.680 -11.557 1.00 75.34 C ATOM 321 SG CYS A 23 -1.816 16.448 -10.285 1.00 44.34 S ATOM 0 H CYS A 23 -0.363 16.705 -14.058 1.00 43.22 H new ATOM 0 HA CYS A 23 -3.009 17.025 -12.806 1.00 72.34 H new ATOM 0 HB2 CYS A 23 -0.302 17.727 -11.651 1.00 75.34 H new ATOM 0 HB3 CYS A 23 -1.720 18.662 -11.223 1.00 75.34 H new ATOM 326 N LYS A 24 -3.242 19.050 -14.188 1.00 71.31 N ATOM 327 CA LYS A 24 -3.428 20.259 -14.983 1.00 64.23 C ATOM 328 C LYS A 24 -4.208 21.310 -14.200 1.00 23.40 C ATOM 329 O LYS A 24 -5.435 21.262 -14.130 1.00 51.42 O ATOM 330 CB LYS A 24 -4.161 19.929 -16.285 1.00 64.25 C ATOM 331 CG LYS A 24 -3.970 20.972 -17.372 1.00 44.21 C ATOM 332 CD LYS A 24 -4.301 20.413 -18.746 1.00 42.33 C ATOM 333 CE LYS A 24 -5.799 20.217 -18.922 1.00 52.03 C ATOM 334 NZ LYS A 24 -6.171 20.046 -20.353 1.00 44.35 N1+ ATOM 0 H LYS A 24 -4.101 18.532 -14.001 1.00 71.31 H new ATOM 0 HA LYS A 24 -2.444 20.664 -15.220 1.00 64.23 H new ATOM 0 HB2 LYS A 24 -3.813 18.964 -16.654 1.00 64.25 H new ATOM 0 HB3 LYS A 24 -5.226 19.825 -16.076 1.00 64.25 H new ATOM 0 HG2 LYS A 24 -4.605 21.834 -17.166 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -2.939 21.326 -17.361 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -3.929 21.090 -19.515 1.00 42.33 H new ATOM 0 HD3 LYS A 24 -3.790 19.461 -18.885 1.00 42.33 H new ATOM 0 HE2 LYS A 24 -6.120 19.342 -18.356 1.00 52.03 H new ATOM 0 HE3 LYS A 24 -6.329 21.076 -18.509 1.00 52.03 H new ATOM 0 HZ1 LYS A 24 -7.200 19.915 -20.431 1.00 44.35 H new ATOM 0 HZ2 LYS A 24 -5.888 20.891 -20.889 1.00 44.35 H new ATOM 0 HZ3 LYS A 24 -5.686 19.212 -20.741 1.00 44.35 H new ATOM 348 N GLY A 25 -3.487 22.261 -13.614 1.00 2.54 N ATOM 349 CA GLY A 25 -4.129 23.311 -12.845 1.00 72.10 C ATOM 350 C GLY A 25 -4.447 22.880 -11.427 1.00 43.54 C ATOM 351 O GLY A 25 -3.543 22.650 -10.624 1.00 22.30 O ATOM 0 H GLY A 25 -2.470 22.323 -13.658 1.00 2.54 H new ATOM 0 HA2 GLY A 25 -3.480 24.186 -12.818 1.00 72.10 H new ATOM 0 HA3 GLY A 25 -5.050 23.612 -13.345 1.00 72.10 H new ATOM 355 N SER A 26 -5.735 22.772 -11.117 1.00 40.11 N ATOM 356 CA SER A 26 -6.170 22.371 -9.784 1.00 52.30 C ATOM 357 C SER A 26 -6.821 20.993 -9.817 1.00 21.41 C ATOM 358 O SER A 26 -7.637 20.658 -8.958 1.00 71.42 O ATOM 359 CB SER A 26 -7.151 23.399 -9.215 1.00 12.41 C ATOM 360 OG SER A 26 -8.490 23.050 -9.524 1.00 74.25 O ATOM 0 H SER A 26 -6.496 22.957 -11.771 1.00 40.11 H new ATOM 0 HA SER A 26 -5.292 22.322 -9.140 1.00 52.30 H new ATOM 0 HB2 SER A 26 -7.029 23.464 -8.134 1.00 12.41 H new ATOM 0 HB3 SER A 26 -6.926 24.385 -9.621 1.00 12.41 H new ATOM 0 HG SER A 26 -8.721 22.209 -9.076 1.00 74.25 H new ATOM 366 N SER A 27 -6.455 20.195 -10.816 1.00 31.30 N ATOM 367 CA SER A 27 -7.005 18.853 -10.964 1.00 43.10 C ATOM 368 C SER A 27 -5.891 17.813 -11.032 1.00 11.43 C ATOM 369 O SER A 27 -4.778 18.107 -11.469 1.00 1.23 O ATOM 370 CB SER A 27 -7.873 18.772 -12.222 1.00 65.12 C ATOM 371 OG SER A 27 -9.229 19.058 -11.926 1.00 30.54 O ATOM 0 H SER A 27 -5.780 20.455 -11.535 1.00 31.30 H new ATOM 0 HA SER A 27 -7.622 18.641 -10.091 1.00 43.10 H new ATOM 0 HB2 SER A 27 -7.504 19.476 -12.968 1.00 65.12 H new ATOM 0 HB3 SER A 27 -7.795 17.776 -12.658 1.00 65.12 H new ATOM 0 HG SER A 27 -9.762 19.001 -12.746 1.00 30.54 H new ATOM 377 N CYS A 28 -6.200 16.596 -10.598 1.00 21.43 N ATOM 378 CA CYS A 28 -5.227 15.510 -10.608 1.00 54.41 C ATOM 379 C CYS A 28 -5.878 14.201 -11.042 1.00 72.55 C ATOM 380 O CYS A 28 -6.612 13.575 -10.276 1.00 51.42 O ATOM 381 CB CYS A 28 -4.600 15.347 -9.222 1.00 40.22 C ATOM 382 SG CYS A 28 -3.300 16.567 -8.845 1.00 54.31 S ATOM 0 H CYS A 28 -7.117 16.337 -10.235 1.00 21.43 H new ATOM 0 HA CYS A 28 -4.446 15.761 -11.325 1.00 54.41 H new ATOM 0 HB2 CYS A 28 -5.384 15.423 -8.469 1.00 40.22 H new ATOM 0 HB3 CYS A 28 -4.178 14.345 -9.142 1.00 40.22 H new ATOM 387 N VAL A 29 -5.603 13.790 -12.276 1.00 54.31 N ATOM 388 CA VAL A 29 -6.160 12.554 -12.812 1.00 63.51 C ATOM 389 C VAL A 29 -5.081 11.710 -13.480 1.00 11.25 C ATOM 390 O VAL A 29 -4.106 12.238 -14.017 1.00 72.41 O ATOM 391 CB VAL A 29 -7.279 12.839 -13.832 1.00 13.00 C ATOM 392 CG1 VAL A 29 -7.976 11.548 -14.234 1.00 54.42 C ATOM 393 CG2 VAL A 29 -8.275 13.837 -13.264 1.00 25.33 C ATOM 0 H VAL A 29 -4.998 14.295 -12.923 1.00 54.31 H new ATOM 0 HA VAL A 29 -6.578 12.003 -11.970 1.00 63.51 H new ATOM 0 HB VAL A 29 -6.831 13.275 -14.725 1.00 13.00 H new ATOM 0 HG11 VAL A 29 -8.763 11.769 -14.955 1.00 54.42 H new ATOM 0 HG12 VAL A 29 -7.252 10.869 -14.684 1.00 54.42 H new ATOM 0 HG13 VAL A 29 -8.413 11.080 -13.352 1.00 54.42 H new ATOM 0 HG21 VAL A 29 -9.059 14.027 -13.998 1.00 25.33 H new ATOM 0 HG22 VAL A 29 -8.719 13.431 -12.355 1.00 25.33 H new ATOM 0 HG23 VAL A 29 -7.762 14.770 -13.031 1.00 25.33 H new ATOM 403 N CYS A 30 -5.261 10.393 -13.446 1.00 53.41 N ATOM 404 CA CYS A 30 -4.303 9.474 -14.048 1.00 41.30 C ATOM 405 C CYS A 30 -4.464 9.438 -15.565 1.00 25.25 C ATOM 406 O CYS A 30 -5.464 8.942 -16.083 1.00 21.13 O ATOM 407 CB CYS A 30 -4.484 8.068 -13.472 1.00 21.42 C ATOM 408 SG CYS A 30 -3.991 7.912 -11.726 1.00 35.13 S ATOM 0 H CYS A 30 -6.062 9.939 -13.007 1.00 53.41 H new ATOM 0 HA CYS A 30 -3.299 9.829 -13.815 1.00 41.30 H new ATOM 0 HB2 CYS A 30 -5.530 7.778 -13.570 1.00 21.42 H new ATOM 0 HB3 CYS A 30 -3.901 7.365 -14.067 1.00 21.42 H new ATOM 413 N ARG A 31 -3.470 9.968 -16.272 1.00 40.45 N ATOM 414 CA ARG A 31 -3.501 9.998 -17.729 1.00 64.32 C ATOM 415 C ARG A 31 -2.171 9.527 -18.311 1.00 34.10 C ATOM 416 O ARG A 31 -1.108 9.782 -17.745 1.00 65.24 O ATOM 417 CB ARG A 31 -3.815 11.410 -18.225 1.00 12.21 C ATOM 418 CG ARG A 31 -5.221 11.876 -17.885 1.00 50.23 C ATOM 419 CD ARG A 31 -5.274 13.382 -17.676 1.00 54.31 C ATOM 420 NE ARG A 31 -5.455 14.102 -18.933 1.00 22.22 N ATOM 421 CZ ARG A 31 -5.239 15.405 -19.071 1.00 3.55 C ATOM 422 NH1 ARG A 31 -4.837 16.127 -18.034 1.00 44.44 N1+ ATOM 423 NH2 ARG A 31 -5.426 15.989 -20.248 1.00 55.12 N ATOM 0 H ARG A 31 -2.634 10.382 -15.859 1.00 40.45 H new ATOM 0 HA ARG A 31 -4.286 9.320 -18.064 1.00 64.32 H new ATOM 0 HB2 ARG A 31 -3.096 12.106 -17.793 1.00 12.21 H new ATOM 0 HB3 ARG A 31 -3.681 11.444 -19.306 1.00 12.21 H new ATOM 0 HG2 ARG A 31 -5.903 11.595 -18.688 1.00 50.23 H new ATOM 0 HG3 ARG A 31 -5.565 11.370 -16.983 1.00 50.23 H new ATOM 0 HD2 ARG A 31 -6.092 13.625 -16.998 1.00 54.31 H new ATOM 0 HD3 ARG A 31 -4.353 13.714 -17.197 1.00 54.31 H new ATOM 0 HE ARG A 31 -5.764 13.575 -19.750 1.00 22.22 H new ATOM 0 HH11 ARG A 31 -4.693 15.682 -17.128 1.00 44.44 H new ATOM 0 HH12 ARG A 31 -4.672 17.128 -18.143 1.00 44.44 H new ATOM 0 HH21 ARG A 31 -5.736 15.437 -21.048 1.00 55.12 H new ATOM 0 HH22 ARG A 31 -5.260 16.990 -20.353 1.00 55.12 H new ATOM 437 N LYS A 32 -2.238 8.838 -19.445 1.00 34.25 N ATOM 438 CA LYS A 32 -1.041 8.331 -20.105 1.00 41.02 C ATOM 439 C LYS A 32 -0.110 9.475 -20.496 1.00 2.35 C ATOM 440 O LYS A 32 -0.528 10.631 -20.569 1.00 4.25 O ATOM 441 CB LYS A 32 -1.421 7.522 -21.346 1.00 14.22 C ATOM 442 CG LYS A 32 -2.125 8.340 -22.414 1.00 2.32 C ATOM 443 CD LYS A 32 -2.400 7.514 -23.660 1.00 65.34 C ATOM 444 CE LYS A 32 -3.481 6.473 -23.411 1.00 72.13 C ATOM 445 NZ LYS A 32 -3.657 5.567 -24.580 1.00 63.44 N1+ ATOM 0 H LYS A 32 -3.110 8.618 -19.927 1.00 34.25 H new ATOM 0 HA LYS A 32 -0.517 7.682 -19.403 1.00 41.02 H new ATOM 0 HB2 LYS A 32 -0.519 7.082 -21.773 1.00 14.22 H new ATOM 0 HB3 LYS A 32 -2.068 6.697 -21.047 1.00 14.22 H new ATOM 0 HG2 LYS A 32 -3.064 8.726 -22.018 1.00 2.32 H new ATOM 0 HG3 LYS A 32 -1.512 9.202 -22.676 1.00 2.32 H new ATOM 0 HD2 LYS A 32 -2.707 8.172 -24.473 1.00 65.34 H new ATOM 0 HD3 LYS A 32 -1.483 7.019 -23.979 1.00 65.34 H new ATOM 0 HE2 LYS A 32 -3.223 5.884 -22.531 1.00 72.13 H new ATOM 0 HE3 LYS A 32 -4.425 6.974 -23.194 1.00 72.13 H new ATOM 0 HZ1 LYS A 32 -4.402 4.872 -24.371 1.00 63.44 H new ATOM 0 HZ2 LYS A 32 -3.928 6.126 -25.414 1.00 63.44 H new ATOM 0 HZ3 LYS A 32 -2.764 5.070 -24.772 1.00 63.44 H new TER 459 LYS A 32