USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 216 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 24 ASN : amide:sc= -3.35 X(o=-3.4,f=-3.1!) USER MOD Set 1.2: A 31 LYS NZ :NH3+ 162:sc= -0.0587 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -132:sc= -0.283 (180deg=-2.03!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 1:sc= 0.601! USER MOD Single : A 14 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0564) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.0049) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 1.781 0.570 -10.043 1.00 33.14 N ATOM 37 CA LYS A 4 1.383 1.805 -10.709 1.00 53.23 C ATOM 38 C LYS A 4 0.384 1.522 -11.826 1.00 25.51 C ATOM 39 O LYS A 4 0.333 0.416 -12.362 1.00 45.22 O ATOM 40 CB LYS A 4 2.611 2.520 -11.277 1.00 43.13 C ATOM 41 CG LYS A 4 3.611 2.947 -10.217 1.00 3.24 C ATOM 42 CD LYS A 4 4.175 4.328 -10.506 1.00 63.21 C ATOM 43 CE LYS A 4 3.481 5.398 -9.678 1.00 34.12 C ATOM 44 NZ LYS A 4 2.133 5.729 -10.217 1.00 21.42 N1+ ATOM 0 HA LYS A 4 0.904 2.449 -9.972 1.00 53.23 H new ATOM 0 HB2 LYS A 4 3.108 1.861 -11.989 1.00 43.13 H new ATOM 0 HB3 LYS A 4 2.285 3.400 -11.832 1.00 43.13 H new ATOM 0 HG2 LYS A 4 3.129 2.947 -9.240 1.00 3.24 H new ATOM 0 HG3 LYS A 4 4.425 2.223 -10.171 1.00 3.24 H new ATOM 0 HD2 LYS A 4 5.244 4.338 -10.293 1.00 63.21 H new ATOM 0 HD3 LYS A 4 4.060 4.555 -11.566 1.00 63.21 H new ATOM 0 HE2 LYS A 4 3.386 5.055 -8.648 1.00 34.12 H new ATOM 0 HE3 LYS A 4 4.096 6.298 -9.659 1.00 34.12 H new ATOM 0 HZ1 LYS A 4 2.029 6.762 -10.283 1.00 21.42 H new ATOM 0 HZ2 LYS A 4 2.024 5.309 -11.162 1.00 21.42 H new ATOM 0 HZ3 LYS A 4 1.402 5.348 -9.583 1.00 21.42 H new ATOM 58 N GLY A 5 -0.410 2.531 -12.174 1.00 3.21 N ATOM 59 CA GLY A 5 -1.396 2.370 -13.226 1.00 61.54 C ATOM 60 C GLY A 5 -0.899 2.873 -14.567 1.00 65.43 C ATOM 61 O GLY A 5 0.287 3.159 -14.730 1.00 52.03 O ATOM 0 H GLY A 5 -0.387 3.457 -11.746 1.00 3.21 H new ATOM 0 HA2 GLY A 5 -1.662 1.317 -13.312 1.00 61.54 H new ATOM 0 HA3 GLY A 5 -2.305 2.907 -12.954 1.00 61.54 H new ATOM 65 N PHE A 6 -1.808 2.981 -15.531 1.00 62.22 N ATOM 66 CA PHE A 6 -1.455 3.449 -16.866 1.00 61.31 C ATOM 67 C PHE A 6 -1.442 4.975 -16.921 1.00 73.20 C ATOM 68 O PHE A 6 -2.185 5.639 -16.198 1.00 75.54 O ATOM 69 CB PHE A 6 -2.441 2.899 -17.899 1.00 31.24 C ATOM 70 CG PHE A 6 -2.200 3.414 -19.289 1.00 54.34 C ATOM 71 CD1 PHE A 6 -1.028 3.110 -19.962 1.00 34.44 C ATOM 72 CD2 PHE A 6 -3.146 4.203 -19.925 1.00 21.12 C ATOM 73 CE1 PHE A 6 -0.803 3.581 -21.242 1.00 53.11 C ATOM 74 CE2 PHE A 6 -2.928 4.676 -21.204 1.00 15.33 C ATOM 75 CZ PHE A 6 -1.754 4.366 -21.863 1.00 32.40 C ATOM 0 H PHE A 6 -2.795 2.751 -15.412 1.00 62.22 H new ATOM 0 HA PHE A 6 -0.454 3.085 -17.099 1.00 61.31 H new ATOM 0 HB2 PHE A 6 -2.378 1.811 -17.907 1.00 31.24 H new ATOM 0 HB3 PHE A 6 -3.455 3.157 -17.595 1.00 31.24 H new ATOM 0 HD1 PHE A 6 -0.280 2.497 -19.480 1.00 34.44 H new ATOM 0 HD2 PHE A 6 -4.065 4.451 -19.414 1.00 21.12 H new ATOM 0 HE1 PHE A 6 0.115 3.335 -21.755 1.00 53.11 H new ATOM 0 HE2 PHE A 6 -3.675 5.288 -21.689 1.00 15.33 H new ATOM 0 HZ PHE A 6 -1.580 4.737 -22.862 1.00 32.40 H new ATOM 85 N GLY A 7 -0.592 5.523 -17.783 1.00 64.33 N ATOM 86 CA GLY A 7 -0.496 6.965 -17.916 1.00 23.01 C ATOM 87 C GLY A 7 0.181 7.613 -16.725 1.00 63.15 C ATOM 88 O GLY A 7 0.163 8.836 -16.580 1.00 11.01 O ATOM 0 H GLY A 7 0.032 4.994 -18.392 1.00 64.33 H new ATOM 0 HA2 GLY A 7 0.060 7.207 -18.822 1.00 23.01 H new ATOM 0 HA3 GLY A 7 -1.496 7.383 -18.034 1.00 23.01 H new ATOM 92 N LYS A 8 0.780 6.793 -15.868 1.00 63.32 N ATOM 93 CA LYS A 8 1.467 7.293 -14.684 1.00 62.34 C ATOM 94 C LYS A 8 2.973 7.361 -14.915 1.00 2.34 C ATOM 95 O LYS A 8 3.497 6.741 -15.840 1.00 55.00 O ATOM 96 CB LYS A 8 1.166 6.398 -13.479 1.00 70.13 C ATOM 97 CG LYS A 8 -0.296 6.402 -13.068 1.00 33.03 C ATOM 98 CD LYS A 8 -0.600 7.534 -12.101 1.00 71.23 C ATOM 99 CE LYS A 8 -1.196 8.736 -12.818 1.00 4.43 C ATOM 100 NZ LYS A 8 -2.667 8.596 -13.006 1.00 40.52 N1+ ATOM 0 H LYS A 8 0.803 5.779 -15.972 1.00 63.32 H new ATOM 0 HA LYS A 8 1.103 8.300 -14.482 1.00 62.34 H new ATOM 0 HB2 LYS A 8 1.466 5.376 -13.712 1.00 70.13 H new ATOM 0 HB3 LYS A 8 1.773 6.724 -12.634 1.00 70.13 H new ATOM 0 HG2 LYS A 8 -0.924 6.500 -13.954 1.00 33.03 H new ATOM 0 HG3 LYS A 8 -0.547 5.448 -12.604 1.00 33.03 H new ATOM 0 HD2 LYS A 8 -1.294 7.184 -11.337 1.00 71.23 H new ATOM 0 HD3 LYS A 8 0.315 7.832 -11.589 1.00 71.23 H new ATOM 0 HE2 LYS A 8 -0.987 9.640 -12.246 1.00 4.43 H new ATOM 0 HE3 LYS A 8 -0.715 8.855 -13.789 1.00 4.43 H new ATOM 0 HZ1 LYS A 8 -3.035 9.435 -13.498 1.00 40.52 H new ATOM 0 HZ2 LYS A 8 -2.865 7.747 -13.573 1.00 40.52 H new ATOM 0 HZ3 LYS A 8 -3.129 8.508 -12.078 1.00 40.52 H new ATOM 114 N SER A 9 3.664 8.119 -14.069 1.00 71.51 N ATOM 115 CA SER A 9 5.110 8.271 -14.184 1.00 10.03 C ATOM 116 C SER A 9 5.833 7.285 -13.270 1.00 73.23 C ATOM 117 O SER A 9 5.582 7.237 -12.066 1.00 53.44 O ATOM 118 CB SER A 9 5.523 9.702 -13.837 1.00 64.14 C ATOM 119 OG SER A 9 5.587 9.889 -12.434 1.00 12.22 O ATOM 0 H SER A 9 3.246 8.637 -13.297 1.00 71.51 H new ATOM 0 HA SER A 9 5.392 8.059 -15.215 1.00 10.03 H new ATOM 0 HB2 SER A 9 6.494 9.921 -14.281 1.00 64.14 H new ATOM 0 HB3 SER A 9 4.810 10.404 -14.268 1.00 64.14 H new ATOM 0 HG SER A 9 5.359 9.050 -11.981 1.00 12.22 H new ATOM 125 N CYS A 10 6.733 6.500 -13.852 1.00 12.14 N ATOM 126 CA CYS A 10 7.494 5.515 -13.094 1.00 42.33 C ATOM 127 C CYS A 10 8.949 5.479 -13.554 1.00 22.01 C ATOM 128 O CYS A 10 9.308 6.088 -14.562 1.00 13.30 O ATOM 129 CB CYS A 10 6.865 4.128 -13.244 1.00 33.13 C ATOM 130 SG CYS A 10 7.053 3.402 -14.904 1.00 13.45 S ATOM 0 H CYS A 10 6.953 6.527 -14.848 1.00 12.14 H new ATOM 0 HA CYS A 10 7.471 5.805 -12.044 1.00 42.33 H new ATOM 0 HB2 CYS A 10 7.314 3.456 -12.512 1.00 33.13 H new ATOM 0 HB3 CYS A 10 5.803 4.195 -13.006 1.00 33.13 H new ATOM 135 N VAL A 11 9.781 4.759 -12.809 1.00 51.10 N ATOM 136 CA VAL A 11 11.197 4.641 -13.141 1.00 2.34 C ATOM 137 C VAL A 11 11.472 3.366 -13.929 1.00 74.32 C ATOM 138 O VAL A 11 11.013 2.278 -13.578 1.00 54.34 O ATOM 139 CB VAL A 11 12.072 4.649 -11.874 1.00 13.22 C ATOM 140 CG1 VAL A 11 13.545 4.542 -12.241 1.00 1.23 C ATOM 141 CG2 VAL A 11 11.809 5.900 -11.051 1.00 11.40 C ATOM 0 H VAL A 11 9.500 4.249 -11.972 1.00 51.10 H new ATOM 0 HA VAL A 11 11.452 5.505 -13.755 1.00 2.34 H new ATOM 0 HB VAL A 11 11.809 3.782 -11.268 1.00 13.22 H new ATOM 0 HG11 VAL A 11 14.148 4.549 -11.333 1.00 1.23 H new ATOM 0 HG12 VAL A 11 13.718 3.613 -12.784 1.00 1.23 H new ATOM 0 HG13 VAL A 11 13.826 5.387 -12.869 1.00 1.23 H new ATOM 0 HG21 VAL A 11 12.436 5.888 -10.160 1.00 11.40 H new ATOM 0 HG22 VAL A 11 12.042 6.783 -11.646 1.00 11.40 H new ATOM 0 HG23 VAL A 11 10.760 5.928 -10.756 1.00 11.40 H new ATOM 151 N PRO A 12 12.241 3.500 -15.020 1.00 12.45 N ATOM 152 CA PRO A 12 12.596 2.368 -15.881 1.00 74.11 C ATOM 153 C PRO A 12 13.560 1.401 -15.200 1.00 14.25 C ATOM 154 O PRO A 12 14.613 1.803 -14.708 1.00 33.30 O ATOM 155 CB PRO A 12 13.268 3.034 -17.083 1.00 41.03 C ATOM 156 CG PRO A 12 13.793 4.324 -16.557 1.00 13.22 C ATOM 157 CD PRO A 12 12.823 4.765 -15.497 1.00 33.30 C ATOM 0 HA PRO A 12 11.726 1.766 -16.141 1.00 74.11 H new ATOM 0 HB2 PRO A 12 14.070 2.413 -17.482 1.00 41.03 H new ATOM 0 HB3 PRO A 12 12.558 3.197 -17.894 1.00 41.03 H new ATOM 0 HG2 PRO A 12 14.793 4.198 -16.142 1.00 13.22 H new ATOM 0 HG3 PRO A 12 13.868 5.067 -17.351 1.00 13.22 H new ATOM 0 HD2 PRO A 12 13.324 5.305 -14.694 1.00 33.30 H new ATOM 0 HD3 PRO A 12 12.061 5.431 -15.902 1.00 33.30 H new ATOM 165 N GLY A 13 13.191 0.123 -15.175 1.00 24.02 N ATOM 166 CA GLY A 13 14.035 -0.879 -14.552 1.00 15.11 C ATOM 167 C GLY A 13 13.443 -1.417 -13.265 1.00 54.33 C ATOM 168 O GLY A 13 13.825 -2.488 -12.795 1.00 21.42 O ATOM 0 H GLY A 13 12.324 -0.235 -15.575 1.00 24.02 H new ATOM 0 HA2 GLY A 13 14.191 -1.703 -15.249 1.00 15.11 H new ATOM 0 HA3 GLY A 13 15.014 -0.447 -14.345 1.00 15.11 H new ATOM 172 N LYS A 14 12.507 -0.669 -12.688 1.00 21.14 N ATOM 173 CA LYS A 14 11.861 -1.074 -11.446 1.00 72.23 C ATOM 174 C LYS A 14 10.480 -1.662 -11.718 1.00 25.33 C ATOM 175 O LYS A 14 9.717 -1.133 -12.525 1.00 41.32 O ATOM 176 CB LYS A 14 11.739 0.120 -10.497 1.00 51.30 C ATOM 177 CG LYS A 14 13.078 0.653 -10.015 1.00 11.21 C ATOM 178 CD LYS A 14 12.905 1.872 -9.124 1.00 71.14 C ATOM 179 CE LYS A 14 14.237 2.555 -8.851 1.00 53.22 C ATOM 180 NZ LYS A 14 14.053 3.944 -8.347 1.00 42.43 N1+ ATOM 0 H LYS A 14 12.179 0.222 -13.062 1.00 21.14 H new ATOM 0 HA LYS A 14 12.479 -1.841 -10.978 1.00 72.23 H new ATOM 0 HB2 LYS A 14 11.199 0.921 -11.002 1.00 51.30 H new ATOM 0 HB3 LYS A 14 11.142 -0.172 -9.633 1.00 51.30 H new ATOM 0 HG2 LYS A 14 13.605 -0.128 -9.467 1.00 11.21 H new ATOM 0 HG3 LYS A 14 13.697 0.914 -10.873 1.00 11.21 H new ATOM 0 HD2 LYS A 14 12.223 2.578 -9.599 1.00 71.14 H new ATOM 0 HD3 LYS A 14 12.448 1.573 -8.181 1.00 71.14 H new ATOM 0 HE2 LYS A 14 14.800 1.975 -8.120 1.00 53.22 H new ATOM 0 HE3 LYS A 14 14.829 2.576 -9.766 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 14.918 4.494 -8.522 1.00 42.43 H new ATOM 0 HZ2 LYS A 14 13.254 4.389 -8.841 1.00 42.43 H new ATOM 0 HZ3 LYS A 14 13.859 3.920 -7.326 1.00 42.43 H new ATOM 194 N ASN A 15 10.165 -2.760 -11.038 1.00 2.13 N ATOM 195 CA ASN A 15 8.875 -3.420 -11.207 1.00 41.14 C ATOM 196 C ASN A 15 7.781 -2.678 -10.445 1.00 31.31 C ATOM 197 O ASN A 15 7.165 -3.229 -9.533 1.00 24.33 O ATOM 198 CB ASN A 15 8.954 -4.871 -10.726 1.00 22.22 C ATOM 199 CG ASN A 15 9.753 -5.749 -11.668 1.00 23.11 C ATOM 200 OD1 ASN A 15 9.386 -5.929 -12.829 1.00 74.41 O ATOM 201 ND2 ASN A 15 10.853 -6.302 -11.170 1.00 43.51 N ATOM 0 H ASN A 15 10.785 -3.211 -10.365 1.00 2.13 H new ATOM 0 HA ASN A 15 8.625 -3.409 -12.268 1.00 41.14 H new ATOM 0 HB2 ASN A 15 9.408 -4.898 -9.735 1.00 22.22 H new ATOM 0 HB3 ASN A 15 7.946 -5.273 -10.626 1.00 22.22 H new ATOM 0 HD21 ASN A 15 11.432 -6.904 -11.756 1.00 43.51 H new ATOM 0 HD22 ASN A 15 11.119 -6.125 -10.201 1.00 43.51 H new ATOM 208 N GLU A 16 7.547 -1.427 -10.826 1.00 31.14 N ATOM 209 CA GLU A 16 6.527 -0.610 -10.178 1.00 33.22 C ATOM 210 C GLU A 16 5.187 -0.741 -10.896 1.00 2.53 C ATOM 211 O GLU A 16 4.139 -0.869 -10.262 1.00 24.31 O ATOM 212 CB GLU A 16 6.960 0.857 -10.148 1.00 54.43 C ATOM 213 CG GLU A 16 8.323 1.077 -9.512 1.00 35.22 C ATOM 214 CD GLU A 16 8.271 1.053 -7.998 1.00 54.12 C ATOM 215 OE1 GLU A 16 7.639 0.132 -7.440 1.00 61.02 O ATOM 216 OE2 GLU A 16 8.862 1.957 -7.369 1.00 21.10 O1- ATOM 0 H GLU A 16 8.049 -0.957 -11.579 1.00 31.14 H new ATOM 0 HA GLU A 16 6.408 -0.968 -9.155 1.00 33.22 H new ATOM 0 HB2 GLU A 16 6.978 1.243 -11.167 1.00 54.43 H new ATOM 0 HB3 GLU A 16 6.216 1.436 -9.601 1.00 54.43 H new ATOM 0 HG2 GLU A 16 9.011 0.307 -9.860 1.00 35.22 H new ATOM 0 HG3 GLU A 16 8.724 2.035 -9.843 1.00 35.22 H new ATOM 223 N CYS A 17 5.229 -0.708 -12.224 1.00 22.13 N ATOM 224 CA CYS A 17 4.019 -0.822 -13.030 1.00 65.30 C ATOM 225 C CYS A 17 3.214 -2.056 -12.631 1.00 52.41 C ATOM 226 O CYS A 17 3.769 -3.048 -12.160 1.00 25.35 O ATOM 227 CB CYS A 17 4.377 -0.893 -14.517 1.00 73.32 C ATOM 228 SG CYS A 17 4.669 0.732 -15.288 1.00 31.12 S ATOM 0 H CYS A 17 6.088 -0.603 -12.765 1.00 22.13 H new ATOM 0 HA CYS A 17 3.408 0.063 -12.851 1.00 65.30 H new ATOM 0 HB2 CYS A 17 5.270 -1.506 -14.636 1.00 73.32 H new ATOM 0 HB3 CYS A 17 3.571 -1.397 -15.050 1.00 73.32 H new ATOM 233 N CYS A 18 1.901 -1.985 -12.824 1.00 1.10 N ATOM 234 CA CYS A 18 1.017 -3.095 -12.484 1.00 24.32 C ATOM 235 C CYS A 18 1.180 -4.243 -13.476 1.00 74.24 C ATOM 236 O CYS A 18 1.942 -4.143 -14.438 1.00 50.02 O ATOM 237 CB CYS A 18 -0.440 -2.626 -12.465 1.00 4.33 C ATOM 238 SG CYS A 18 -1.058 -2.189 -10.807 1.00 62.41 S ATOM 0 H CYS A 18 1.425 -1.171 -13.214 1.00 1.10 H new ATOM 0 HA CYS A 18 1.290 -3.454 -11.492 1.00 24.32 H new ATOM 0 HB2 CYS A 18 -0.540 -1.760 -13.119 1.00 4.33 H new ATOM 0 HB3 CYS A 18 -1.070 -3.413 -12.880 1.00 4.33 H new ATOM 0 HG CYS A 18 -2.296 -1.803 -10.893 1.00 62.41 H new ATOM 243 N SER A 19 0.460 -5.333 -13.234 1.00 52.22 N ATOM 244 CA SER A 19 0.527 -6.502 -14.103 1.00 35.43 C ATOM 245 C SER A 19 -0.004 -6.175 -15.495 1.00 3.11 C ATOM 246 O SER A 19 -1.094 -5.622 -15.642 1.00 4.44 O ATOM 247 CB SER A 19 -0.271 -7.659 -13.499 1.00 63.32 C ATOM 248 OG SER A 19 -0.876 -8.444 -14.512 1.00 13.21 O ATOM 0 H SER A 19 -0.177 -5.431 -12.443 1.00 52.22 H new ATOM 0 HA SER A 19 1.572 -6.798 -14.192 1.00 35.43 H new ATOM 0 HB2 SER A 19 0.388 -8.283 -12.895 1.00 63.32 H new ATOM 0 HB3 SER A 19 -1.038 -7.267 -12.832 1.00 63.32 H new ATOM 0 HG SER A 19 -1.379 -9.178 -14.101 1.00 13.21 H new ATOM 254 N GLY A 20 0.775 -6.522 -16.516 1.00 63.03 N ATOM 255 CA GLY A 20 0.367 -6.257 -17.883 1.00 1.04 C ATOM 256 C GLY A 20 0.994 -4.995 -18.442 1.00 23.32 C ATOM 257 O GLY A 20 1.049 -4.807 -19.658 1.00 54.53 O ATOM 0 H GLY A 20 1.681 -6.982 -16.420 1.00 63.03 H new ATOM 0 HA2 GLY A 20 0.642 -7.104 -18.511 1.00 1.04 H new ATOM 0 HA3 GLY A 20 -0.719 -6.168 -17.924 1.00 1.04 H new ATOM 261 N TYR A 21 1.466 -4.128 -17.554 1.00 2.43 N ATOM 262 CA TYR A 21 2.089 -2.875 -17.964 1.00 63.12 C ATOM 263 C TYR A 21 3.610 -2.998 -17.967 1.00 34.51 C ATOM 264 O TYR A 21 4.164 -3.993 -17.501 1.00 50.42 O ATOM 265 CB TYR A 21 1.658 -1.739 -17.035 1.00 24.11 C ATOM 266 CG TYR A 21 0.177 -1.441 -17.088 1.00 42.31 C ATOM 267 CD1 TYR A 21 -0.414 -0.959 -18.249 1.00 13.52 C ATOM 268 CD2 TYR A 21 -0.631 -1.643 -15.976 1.00 32.45 C ATOM 269 CE1 TYR A 21 -1.767 -0.685 -18.301 1.00 33.31 C ATOM 270 CE2 TYR A 21 -1.986 -1.373 -16.020 1.00 51.23 C ATOM 271 CZ TYR A 21 -2.548 -0.894 -17.184 1.00 31.10 C ATOM 272 OH TYR A 21 -3.897 -0.623 -17.233 1.00 64.51 O ATOM 0 H TYR A 21 1.429 -4.270 -16.545 1.00 2.43 H new ATOM 0 HA TYR A 21 1.760 -2.649 -18.978 1.00 63.12 H new ATOM 0 HB2 TYR A 21 1.932 -1.995 -16.011 1.00 24.11 H new ATOM 0 HB3 TYR A 21 2.211 -0.837 -17.297 1.00 24.11 H new ATOM 0 HD1 TYR A 21 0.195 -0.796 -19.126 1.00 13.52 H new ATOM 0 HD2 TYR A 21 -0.193 -2.017 -15.062 1.00 32.45 H new ATOM 0 HE1 TYR A 21 -2.210 -0.309 -19.211 1.00 33.31 H new ATOM 0 HE2 TYR A 21 -2.601 -1.536 -15.147 1.00 51.23 H new ATOM 0 HH TYR A 21 -4.303 -0.825 -16.364 1.00 64.51 H new ATOM 282 N ALA A 22 4.278 -1.977 -18.494 1.00 74.33 N ATOM 283 CA ALA A 22 5.734 -1.968 -18.556 1.00 10.41 C ATOM 284 C ALA A 22 6.280 -0.551 -18.424 1.00 43.31 C ATOM 285 O ALA A 22 5.756 0.386 -19.029 1.00 4.42 O ATOM 286 CB ALA A 22 6.212 -2.601 -19.854 1.00 64.02 C ATOM 0 H ALA A 22 3.834 -1.146 -18.884 1.00 74.33 H new ATOM 0 HA ALA A 22 6.112 -2.555 -17.719 1.00 10.41 H new ATOM 0 HB1 ALA A 22 7.301 -2.587 -19.886 1.00 64.02 H new ATOM 0 HB2 ALA A 22 5.861 -3.631 -19.907 1.00 64.02 H new ATOM 0 HB3 ALA A 22 5.817 -2.039 -20.700 1.00 64.02 H new ATOM 292 N CYS A 23 7.334 -0.398 -17.630 1.00 60.50 N ATOM 293 CA CYS A 23 7.951 0.905 -17.417 1.00 72.21 C ATOM 294 C CYS A 23 8.751 1.335 -18.644 1.00 53.41 C ATOM 295 O CYS A 23 9.929 1.006 -18.776 1.00 72.41 O ATOM 296 CB CYS A 23 8.861 0.868 -16.189 1.00 23.42 C ATOM 297 SG CYS A 23 8.137 1.635 -14.703 1.00 21.13 S ATOM 0 H CYS A 23 7.779 -1.162 -17.122 1.00 60.50 H new ATOM 0 HA CYS A 23 7.156 1.632 -17.249 1.00 72.21 H new ATOM 0 HB2 CYS A 23 9.109 -0.170 -15.965 1.00 23.42 H new ATOM 0 HB3 CYS A 23 9.796 1.375 -16.428 1.00 23.42 H new ATOM 302 N ASN A 24 8.101 2.072 -19.539 1.00 74.20 N ATOM 303 CA ASN A 24 8.751 2.547 -20.755 1.00 11.20 C ATOM 304 C ASN A 24 9.761 3.646 -20.439 1.00 54.44 C ATOM 305 O ASN A 24 9.387 4.786 -20.160 1.00 54.43 O ATOM 306 CB ASN A 24 7.708 3.068 -21.746 1.00 4.14 C ATOM 307 CG ASN A 24 8.153 2.912 -23.187 1.00 45.30 C ATOM 308 OD1 ASN A 24 8.116 3.866 -23.966 1.00 72.20 O ATOM 309 ND2 ASN A 24 8.575 1.706 -23.550 1.00 52.45 N ATOM 0 H ASN A 24 7.125 2.353 -19.445 1.00 74.20 H new ATOM 0 HA ASN A 24 9.282 1.708 -21.204 1.00 11.20 H new ATOM 0 HB2 ASN A 24 6.770 2.532 -21.598 1.00 4.14 H new ATOM 0 HB3 ASN A 24 7.510 4.120 -21.541 1.00 4.14 H new ATOM 0 HD21 ASN A 24 8.885 1.541 -24.508 1.00 52.45 H new ATOM 0 HD22 ASN A 24 8.589 0.945 -22.871 1.00 52.45 H new ATOM 316 N SER A 25 11.042 3.297 -20.485 1.00 22.34 N ATOM 317 CA SER A 25 12.107 4.252 -20.200 1.00 71.40 C ATOM 318 C SER A 25 12.060 5.423 -21.176 1.00 32.32 C ATOM 319 O SER A 25 12.597 6.497 -20.901 1.00 53.43 O ATOM 320 CB SER A 25 13.472 3.565 -20.274 1.00 53.44 C ATOM 321 OG SER A 25 13.924 3.474 -21.614 1.00 75.14 O ATOM 0 H SER A 25 11.368 2.359 -20.717 1.00 22.34 H new ATOM 0 HA SER A 25 11.957 4.636 -19.191 1.00 71.40 H new ATOM 0 HB2 SER A 25 14.196 4.122 -19.680 1.00 53.44 H new ATOM 0 HB3 SER A 25 13.405 2.567 -19.841 1.00 53.44 H new ATOM 0 HG SER A 25 14.799 3.033 -21.635 1.00 75.14 H new ATOM 327 N ARG A 26 11.414 5.210 -22.317 1.00 42.44 N ATOM 328 CA ARG A 26 11.298 6.246 -23.335 1.00 31.44 C ATOM 329 C ARG A 26 10.763 7.543 -22.733 1.00 13.21 C ATOM 330 O ARG A 26 11.417 8.584 -22.798 1.00 72.04 O ATOM 331 CB ARG A 26 10.378 5.780 -24.466 1.00 33.04 C ATOM 332 CG ARG A 26 10.465 6.640 -25.716 1.00 25.03 C ATOM 333 CD ARG A 26 11.775 6.416 -26.456 1.00 65.03 C ATOM 334 NE ARG A 26 11.840 5.090 -27.064 1.00 61.15 N ATOM 335 CZ ARG A 26 12.864 4.668 -27.796 1.00 53.50 C ATOM 336 NH1 ARG A 26 13.904 5.462 -28.010 1.00 22.15 N1+ ATOM 337 NH2 ARG A 26 12.851 3.446 -28.317 1.00 53.32 N ATOM 0 H ARG A 26 10.962 4.328 -22.560 1.00 42.44 H new ATOM 0 HA ARG A 26 12.293 6.435 -23.739 1.00 31.44 H new ATOM 0 HB2 ARG A 26 10.628 4.751 -24.725 1.00 33.04 H new ATOM 0 HB3 ARG A 26 9.349 5.778 -24.108 1.00 33.04 H new ATOM 0 HG2 ARG A 26 9.629 6.410 -26.376 1.00 25.03 H new ATOM 0 HG3 ARG A 26 10.375 7.691 -25.443 1.00 25.03 H new ATOM 0 HD2 ARG A 26 11.889 7.175 -27.230 1.00 65.03 H new ATOM 0 HD3 ARG A 26 12.608 6.539 -25.764 1.00 65.03 H new ATOM 0 HE ARG A 26 11.056 4.454 -26.918 1.00 61.15 H new ATOM 0 HH11 ARG A 26 13.919 6.401 -27.612 1.00 22.15 H new ATOM 0 HH12 ARG A 26 14.689 5.134 -28.573 1.00 22.15 H new ATOM 0 HH21 ARG A 26 12.054 2.831 -28.155 1.00 53.32 H new ATOM 0 HH22 ARG A 26 13.638 3.123 -28.879 1.00 53.32 H new ATOM 351 N ASP A 27 9.573 7.470 -22.149 1.00 25.21 N ATOM 352 CA ASP A 27 8.951 8.638 -21.533 1.00 72.01 C ATOM 353 C ASP A 27 8.835 8.460 -20.023 1.00 23.25 C ATOM 354 O ASP A 27 8.139 9.219 -19.349 1.00 32.34 O ATOM 355 CB ASP A 27 7.567 8.883 -22.138 1.00 50.12 C ATOM 356 CG ASP A 27 7.240 10.358 -22.256 1.00 42.31 C ATOM 357 OD1 ASP A 27 7.827 11.158 -21.497 1.00 1.21 O1- ATOM 358 OD2 ASP A 27 6.396 10.714 -23.105 1.00 22.53 O ATOM 0 H ASP A 27 9.019 6.616 -22.089 1.00 25.21 H new ATOM 0 HA ASP A 27 9.584 9.503 -21.731 1.00 72.01 H new ATOM 0 HB2 ASP A 27 7.519 8.423 -23.125 1.00 50.12 H new ATOM 0 HB3 ASP A 27 6.812 8.395 -21.521 1.00 50.12 H new ATOM 363 N LYS A 28 9.521 7.451 -19.497 1.00 42.14 N ATOM 364 CA LYS A 28 9.497 7.172 -18.066 1.00 52.15 C ATOM 365 C LYS A 28 8.063 7.080 -17.554 1.00 40.13 C ATOM 366 O LYS A 28 7.667 7.821 -16.654 1.00 34.23 O ATOM 367 CB LYS A 28 10.254 8.260 -17.301 1.00 72.24 C ATOM 368 CG LYS A 28 11.758 8.045 -17.268 1.00 75.25 C ATOM 369 CD LYS A 28 12.510 9.364 -17.316 1.00 51.14 C ATOM 370 CE LYS A 28 14.015 9.149 -17.278 1.00 0.20 C ATOM 371 NZ LYS A 28 14.741 10.379 -16.852 1.00 44.45 N1+ ATOM 0 H LYS A 28 10.101 6.812 -20.041 1.00 42.14 H new ATOM 0 HA LYS A 28 9.986 6.212 -17.900 1.00 52.15 H new ATOM 0 HB2 LYS A 28 10.043 9.227 -17.758 1.00 72.24 H new ATOM 0 HB3 LYS A 28 9.879 8.302 -16.279 1.00 72.24 H new ATOM 0 HG2 LYS A 28 12.029 7.503 -16.362 1.00 75.25 H new ATOM 0 HG3 LYS A 28 12.056 7.424 -18.113 1.00 75.25 H new ATOM 0 HD2 LYS A 28 12.241 9.904 -18.224 1.00 51.14 H new ATOM 0 HD3 LYS A 28 12.209 9.987 -16.473 1.00 51.14 H new ATOM 0 HE2 LYS A 28 14.248 8.334 -16.593 1.00 0.20 H new ATOM 0 HE3 LYS A 28 14.363 8.845 -18.265 1.00 0.20 H new ATOM 0 HZ1 LYS A 28 15.764 10.191 -16.839 1.00 44.45 H new ATOM 0 HZ2 LYS A 28 14.539 11.150 -17.520 1.00 44.45 H new ATOM 0 HZ3 LYS A 28 14.427 10.655 -15.900 1.00 44.45 H new ATOM 385 N TRP A 29 7.291 6.167 -18.133 1.00 40.04 N ATOM 386 CA TRP A 29 5.901 5.978 -17.733 1.00 31.55 C ATOM 387 C TRP A 29 5.477 4.524 -17.909 1.00 40.33 C ATOM 388 O TRP A 29 6.303 3.656 -18.192 1.00 14.02 O ATOM 389 CB TRP A 29 4.986 6.891 -18.550 1.00 25.22 C ATOM 390 CG TRP A 29 4.815 6.445 -19.971 1.00 42.34 C ATOM 391 CD1 TRP A 29 5.799 6.041 -20.826 1.00 11.54 C ATOM 392 CD2 TRP A 29 3.586 6.359 -20.700 1.00 21.20 C ATOM 393 NE1 TRP A 29 5.256 5.709 -22.044 1.00 12.54 N ATOM 394 CE2 TRP A 29 3.900 5.895 -21.992 1.00 34.25 C ATOM 395 CE3 TRP A 29 2.250 6.627 -20.387 1.00 61.34 C ATOM 396 CZ2 TRP A 29 2.927 5.695 -22.968 1.00 44.41 C ATOM 397 CZ3 TRP A 29 1.286 6.429 -21.356 1.00 34.30 C ATOM 398 CH2 TRP A 29 1.628 5.966 -22.633 1.00 52.44 C ATOM 0 H TRP A 29 7.603 5.547 -18.880 1.00 40.04 H new ATOM 0 HA TRP A 29 5.814 6.237 -16.678 1.00 31.55 H new ATOM 0 HB2 TRP A 29 4.008 6.936 -18.071 1.00 25.22 H new ATOM 0 HB3 TRP A 29 5.392 7.902 -18.541 1.00 25.22 H new ATOM 0 HD1 TRP A 29 6.850 5.990 -20.581 1.00 11.54 H new ATOM 0 HE1 TRP A 29 5.778 5.378 -22.855 1.00 12.54 H new ATOM 0 HE3 TRP A 29 1.977 6.983 -19.405 1.00 61.34 H new ATOM 0 HZ2 TRP A 29 3.188 5.339 -23.954 1.00 44.41 H new ATOM 0 HZ3 TRP A 29 0.251 6.635 -21.125 1.00 34.30 H new ATOM 0 HH2 TRP A 29 0.851 5.820 -23.368 1.00 52.44 H new ATOM 409 N CYS A 30 4.185 4.264 -17.741 1.00 72.23 N ATOM 410 CA CYS A 30 3.650 2.915 -17.880 1.00 23.41 C ATOM 411 C CYS A 30 2.892 2.764 -19.196 1.00 52.25 C ATOM 412 O CYS A 30 2.336 3.729 -19.720 1.00 22.34 O ATOM 413 CB CYS A 30 2.728 2.586 -16.706 1.00 43.01 C ATOM 414 SG CYS A 30 3.587 2.415 -15.109 1.00 23.52 S ATOM 0 H CYS A 30 3.488 4.971 -17.508 1.00 72.23 H new ATOM 0 HA CYS A 30 4.487 2.217 -17.881 1.00 23.41 H new ATOM 0 HB2 CYS A 30 1.975 3.369 -16.619 1.00 43.01 H new ATOM 0 HB3 CYS A 30 2.199 1.658 -16.923 1.00 43.01 H new ATOM 419 N LYS A 31 2.873 1.545 -19.725 1.00 1.32 N ATOM 420 CA LYS A 31 2.182 1.265 -20.977 1.00 43.32 C ATOM 421 C LYS A 31 1.792 -0.206 -21.066 1.00 52.55 C ATOM 422 O LYS A 31 2.455 -1.071 -20.493 1.00 42.30 O ATOM 423 CB LYS A 31 3.069 1.640 -22.167 1.00 45.32 C ATOM 424 CG LYS A 31 4.469 1.057 -22.091 1.00 1.54 C ATOM 425 CD LYS A 31 5.191 1.165 -23.424 1.00 50.43 C ATOM 426 CE LYS A 31 6.080 -0.043 -23.674 1.00 11.43 C ATOM 427 NZ LYS A 31 6.625 -0.053 -25.060 1.00 64.43 N1+ ATOM 0 H LYS A 31 3.329 0.735 -19.305 1.00 1.32 H new ATOM 0 HA LYS A 31 1.273 1.866 -21.004 1.00 43.32 H new ATOM 0 HB2 LYS A 31 2.592 1.299 -23.086 1.00 45.32 H new ATOM 0 HB3 LYS A 31 3.140 2.726 -22.228 1.00 45.32 H new ATOM 0 HG2 LYS A 31 5.040 1.579 -21.323 1.00 1.54 H new ATOM 0 HG3 LYS A 31 4.413 0.011 -21.790 1.00 1.54 H new ATOM 0 HD2 LYS A 31 4.461 1.254 -24.229 1.00 50.43 H new ATOM 0 HD3 LYS A 31 5.795 2.072 -23.440 1.00 50.43 H new ATOM 0 HE2 LYS A 31 6.904 -0.042 -22.960 1.00 11.43 H new ATOM 0 HE3 LYS A 31 5.510 -0.956 -23.501 1.00 11.43 H new ATOM 0 HZ1 LYS A 31 7.443 -0.693 -25.107 1.00 64.43 H new ATOM 0 HZ2 LYS A 31 5.891 -0.381 -25.719 1.00 64.43 H new ATOM 0 HZ3 LYS A 31 6.922 0.908 -25.323 1.00 64.43 H new ATOM 441 N VAL A 32 0.712 -0.485 -21.789 1.00 33.44 N ATOM 442 CA VAL A 32 0.235 -1.854 -21.955 1.00 33.42 C ATOM 443 C VAL A 32 1.236 -2.693 -22.739 1.00 4.24 C ATOM 444 O VAL A 32 1.520 -2.413 -23.904 1.00 3.11 O ATOM 445 CB VAL A 32 -1.126 -1.890 -22.676 1.00 54.43 C ATOM 446 CG1 VAL A 32 -1.600 -3.324 -22.849 1.00 53.23 C ATOM 447 CG2 VAL A 32 -2.155 -1.067 -21.915 1.00 2.35 C ATOM 0 H VAL A 32 0.151 0.218 -22.269 1.00 33.44 H new ATOM 0 HA VAL A 32 0.119 -2.273 -20.955 1.00 33.42 H new ATOM 0 HB VAL A 32 -1.005 -1.451 -23.666 1.00 54.43 H new ATOM 0 HG11 VAL A 32 -2.563 -3.330 -23.360 1.00 53.23 H new ATOM 0 HG12 VAL A 32 -0.872 -3.879 -23.440 1.00 53.23 H new ATOM 0 HG13 VAL A 32 -1.706 -3.793 -21.871 1.00 53.23 H new ATOM 0 HG21 VAL A 32 -3.110 -1.104 -22.439 1.00 2.35 H new ATOM 0 HG22 VAL A 32 -2.276 -1.474 -20.911 1.00 2.35 H new ATOM 0 HG23 VAL A 32 -1.817 -0.033 -21.849 1.00 2.35 H new ATOM 457 N LEU A 33 1.769 -3.725 -22.093 1.00 44.22 N ATOM 458 CA LEU A 33 2.739 -4.608 -22.729 1.00 42.51 C ATOM 459 C LEU A 33 2.213 -5.121 -24.066 1.00 75.04 C ATOM 460 O LEU A 33 1.030 -5.442 -24.198 1.00 31.41 O ATOM 461 CB LEU A 33 3.066 -5.786 -21.810 1.00 4.12 C ATOM 462 CG LEU A 33 4.161 -5.542 -20.772 1.00 75.23 C ATOM 463 CD1 LEU A 33 4.051 -6.545 -19.634 1.00 43.54 C ATOM 464 CD2 LEU A 33 5.537 -5.617 -21.419 1.00 13.31 C ATOM 0 H LEU A 33 1.545 -3.970 -21.129 1.00 44.22 H new ATOM 0 HA LEU A 33 3.649 -4.036 -22.913 1.00 42.51 H new ATOM 0 HB2 LEU A 33 2.155 -6.077 -21.287 1.00 4.12 H new ATOM 0 HB3 LEU A 33 3.362 -6.633 -22.429 1.00 4.12 H new ATOM 0 HG LEU A 33 4.028 -4.541 -20.362 1.00 75.23 H new ATOM 0 HD11 LEU A 33 4.839 -6.356 -18.905 1.00 43.54 H new ATOM 0 HD12 LEU A 33 3.079 -6.443 -19.152 1.00 43.54 H new ATOM 0 HD13 LEU A 33 4.157 -7.556 -20.028 1.00 43.54 H new ATOM 0 HD21 LEU A 33 6.304 -5.441 -20.665 1.00 13.31 H new ATOM 0 HD22 LEU A 33 5.680 -6.605 -21.857 1.00 13.31 H new ATOM 0 HD23 LEU A 33 5.614 -4.859 -22.199 1.00 13.31 H new