USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 236 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 9 SER OG : rot -50:sc= -2.84! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.0236 K(o=-0.024,f=-0.58) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.429 K(o=-0.43,f=-2.1) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0415) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -170:sc=-0.00597 (180deg=-0.156) USER MOD ----------------------------------------------------------------- ATOM 39 N CYS A 4 9.189 -4.637 -3.846 1.00 15.03 N ATOM 40 CA CYS A 4 10.319 -5.464 -3.446 1.00 24.40 C ATOM 41 C CYS A 4 11.186 -5.820 -4.651 1.00 61.04 C ATOM 42 O CYS A 4 10.860 -5.478 -5.787 1.00 31.30 O ATOM 43 CB CYS A 4 9.827 -6.742 -2.763 1.00 23.53 C ATOM 44 SG CYS A 4 8.496 -7.601 -3.664 1.00 51.24 S ATOM 0 HA CYS A 4 10.923 -4.893 -2.741 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.669 -7.424 -2.643 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.472 -6.493 -1.763 1.00 23.53 H new ATOM 49 N LEU A 5 12.293 -6.508 -4.393 1.00 5.44 N ATOM 50 CA LEU A 5 13.208 -6.912 -5.455 1.00 45.40 C ATOM 51 C LEU A 5 12.943 -8.351 -5.885 1.00 74.35 C ATOM 52 O LEU A 5 12.439 -9.160 -5.106 1.00 34.53 O ATOM 53 CB LEU A 5 14.658 -6.765 -4.990 1.00 64.42 C ATOM 54 CG LEU A 5 15.198 -5.336 -4.920 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.468 -5.286 -4.083 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.458 -4.795 -6.318 1.00 34.22 C ATOM 0 H LEU A 5 12.579 -6.798 -3.458 1.00 5.44 H new ATOM 0 HA LEU A 5 13.040 -6.260 -6.312 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.749 -7.215 -4.002 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.294 -7.340 -5.662 1.00 64.42 H new ATOM 0 HG LEU A 5 14.447 -4.707 -4.442 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.838 -4.261 -4.044 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.252 -5.632 -3.072 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.225 -5.929 -4.532 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.842 -3.777 -6.249 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.191 -5.426 -6.822 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.528 -4.794 -6.887 1.00 34.22 H new ATOM 68 N GLY A 6 13.290 -8.665 -7.129 1.00 43.11 N ATOM 69 CA GLY A 6 13.084 -10.007 -7.641 1.00 71.22 C ATOM 70 C GLY A 6 14.278 -10.909 -7.401 1.00 54.34 C ATOM 71 O GLY A 6 14.991 -10.755 -6.409 1.00 31.32 O ATOM 0 H GLY A 6 13.710 -8.014 -7.792 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.203 -10.442 -7.168 1.00 71.22 H new ATOM 0 HA3 GLY A 6 12.880 -9.957 -8.710 1.00 71.22 H new ATOM 75 N ALA A 7 14.497 -11.854 -8.308 1.00 64.43 N ATOM 76 CA ALA A 7 15.614 -12.783 -8.190 1.00 33.11 C ATOM 77 C ALA A 7 16.858 -12.237 -8.882 1.00 0.15 C ATOM 78 O ALA A 7 16.766 -11.572 -9.915 1.00 31.34 O ATOM 79 CB ALA A 7 15.237 -14.138 -8.772 1.00 5.04 C ATOM 0 H ALA A 7 13.915 -11.997 -9.134 1.00 64.43 H new ATOM 0 HA ALA A 7 15.843 -12.905 -7.131 1.00 33.11 H new ATOM 0 HB1 ALA A 7 16.080 -14.822 -8.677 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.381 -14.541 -8.231 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.980 -14.023 -9.825 1.00 5.04 H new ATOM 85 N PHE A 8 18.021 -12.521 -8.308 1.00 61.13 N ATOM 86 CA PHE A 8 19.286 -12.057 -8.868 1.00 53.23 C ATOM 87 C PHE A 8 19.324 -10.533 -8.931 1.00 53.41 C ATOM 88 O PHE A 8 20.042 -9.953 -9.747 1.00 72.43 O ATOM 89 CB PHE A 8 19.493 -12.642 -10.267 1.00 12.21 C ATOM 90 CG PHE A 8 19.221 -14.117 -10.345 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.422 -14.635 -11.351 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.765 -14.986 -9.412 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.170 -15.992 -11.426 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.517 -16.344 -9.483 1.00 52.11 C ATOM 95 CZ PHE A 8 18.717 -16.848 -10.491 1.00 0.23 C ATOM 0 H PHE A 8 18.115 -13.071 -7.454 1.00 61.13 H new ATOM 0 HA PHE A 8 20.091 -12.397 -8.217 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.841 -12.123 -10.970 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.519 -12.452 -10.584 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.991 -13.971 -12.085 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.389 -14.598 -8.621 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.545 -16.383 -12.216 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.948 -17.011 -8.751 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.520 -17.908 -10.547 1.00 0.23 H new ATOM 105 N SER A 9 18.547 -9.890 -8.066 1.00 22.20 N ATOM 106 CA SER A 9 18.489 -8.434 -8.026 1.00 51.31 C ATOM 107 C SER A 9 19.516 -7.875 -7.047 1.00 74.03 C ATOM 108 O SER A 9 19.895 -8.539 -6.082 1.00 32.23 O ATOM 109 CB SER A 9 17.085 -7.969 -7.629 1.00 64.22 C ATOM 110 OG SER A 9 16.788 -6.706 -8.197 1.00 3.42 O ATOM 0 H SER A 9 17.949 -10.355 -7.383 1.00 22.20 H new ATOM 0 HA SER A 9 18.721 -8.059 -9.023 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.349 -8.702 -7.959 1.00 64.22 H new ATOM 0 HB3 SER A 9 17.011 -7.910 -6.543 1.00 64.22 H new ATOM 0 HG SER A 9 17.522 -6.083 -8.012 1.00 3.42 H new ATOM 116 N ARG A 10 19.965 -6.651 -7.304 1.00 21.50 N ATOM 117 CA ARG A 10 20.950 -6.003 -6.446 1.00 1.45 C ATOM 118 C ARG A 10 20.423 -5.863 -5.021 1.00 4.24 C ATOM 119 O ARG A 10 19.286 -5.440 -4.806 1.00 51.14 O ATOM 120 CB ARG A 10 21.315 -4.626 -7.003 1.00 63.24 C ATOM 121 CG ARG A 10 20.216 -3.589 -6.835 1.00 34.44 C ATOM 122 CD ARG A 10 20.351 -2.464 -7.848 1.00 13.15 C ATOM 123 NE ARG A 10 19.433 -1.363 -7.570 1.00 71.02 N ATOM 124 CZ ARG A 10 19.220 -0.354 -8.407 1.00 12.44 C ATOM 125 NH1 ARG A 10 19.856 -0.307 -9.569 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 18.367 0.611 -8.082 1.00 4.11 N ATOM 0 H ARG A 10 19.663 -6.088 -8.099 1.00 21.50 H new ATOM 0 HA ARG A 10 21.843 -6.628 -6.425 1.00 1.45 H new ATOM 0 HB2 ARG A 10 22.217 -4.270 -6.506 1.00 63.24 H new ATOM 0 HB3 ARG A 10 21.552 -4.723 -8.062 1.00 63.24 H new ATOM 0 HG2 ARG A 10 19.243 -4.067 -6.948 1.00 34.44 H new ATOM 0 HG3 ARG A 10 20.254 -3.178 -5.826 1.00 34.44 H new ATOM 0 HD2 ARG A 10 21.375 -2.092 -7.842 1.00 13.15 H new ATOM 0 HD3 ARG A 10 20.159 -2.852 -8.848 1.00 13.15 H new ATOM 0 HE ARG A 10 18.927 -1.369 -6.684 1.00 71.02 H new ATOM 0 HH11 ARG A 10 20.511 -1.047 -9.822 1.00 64.32 H new ATOM 0 HH12 ARG A 10 19.691 0.469 -10.210 1.00 64.32 H new ATOM 0 HH21 ARG A 10 17.875 0.577 -7.189 1.00 4.11 H new ATOM 0 HH22 ARG A 10 18.204 1.386 -8.725 1.00 4.11 H new ATOM 140 N CYS A 11 21.257 -6.222 -4.050 1.00 2.53 N ATOM 141 CA CYS A 11 20.876 -6.139 -2.645 1.00 12.20 C ATOM 142 C CYS A 11 22.060 -6.465 -1.740 1.00 32.42 C ATOM 143 O CYS A 11 22.988 -7.168 -2.143 1.00 2.01 O ATOM 144 CB CYS A 11 19.717 -7.094 -2.351 1.00 35.01 C ATOM 145 SG CYS A 11 20.193 -8.851 -2.319 1.00 42.22 S ATOM 0 H CYS A 11 22.201 -6.573 -4.211 1.00 2.53 H new ATOM 0 HA CYS A 11 20.556 -5.117 -2.441 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.278 -6.830 -1.389 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.943 -6.952 -3.105 1.00 35.01 H new ATOM 150 N SER A 12 22.021 -5.950 -0.515 1.00 44.13 N ATOM 151 CA SER A 12 23.093 -6.184 0.446 1.00 23.44 C ATOM 152 C SER A 12 22.630 -7.118 1.560 1.00 50.32 C ATOM 153 O SER A 12 21.434 -7.292 1.802 1.00 64.41 O ATOM 154 CB SER A 12 23.570 -4.857 1.042 1.00 4.52 C ATOM 155 OG SER A 12 24.586 -4.276 0.243 1.00 71.50 O ATOM 0 H SER A 12 21.260 -5.369 -0.165 1.00 44.13 H new ATOM 0 HA SER A 12 23.922 -6.658 -0.080 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.729 -4.168 1.124 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.947 -5.022 2.051 1.00 4.52 H new ATOM 0 HG SER A 12 24.873 -3.429 0.644 1.00 71.50 H new ATOM 161 N PRO A 13 23.596 -7.733 2.256 1.00 32.44 N ATOM 162 CA PRO A 13 23.313 -8.659 3.356 1.00 4.52 C ATOM 163 C PRO A 13 22.749 -7.948 4.582 1.00 24.03 C ATOM 164 O PRO A 13 21.941 -8.510 5.321 1.00 34.20 O ATOM 165 CB PRO A 13 24.683 -9.263 3.673 1.00 1.50 C ATOM 166 CG PRO A 13 25.665 -8.239 3.218 1.00 21.34 C ATOM 167 CD PRO A 13 25.042 -7.572 2.023 1.00 13.32 C ATOM 0 HA PRO A 13 22.559 -9.397 3.083 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.789 -9.466 4.739 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.828 -10.209 3.152 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.868 -7.515 4.007 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.617 -8.700 2.956 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.324 -6.521 1.957 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.354 -8.044 1.091 1.00 13.32 H new ATOM 175 N LYS A 14 23.179 -6.708 4.791 1.00 41.42 N ATOM 176 CA LYS A 14 22.716 -5.918 5.925 1.00 5.21 C ATOM 177 C LYS A 14 21.412 -5.199 5.592 1.00 64.44 C ATOM 178 O LYS A 14 20.529 -5.072 6.439 1.00 61.31 O ATOM 179 CB LYS A 14 23.782 -4.900 6.334 1.00 12.11 C ATOM 180 CG LYS A 14 23.573 -4.325 7.724 1.00 71.10 C ATOM 181 CD LYS A 14 24.742 -3.450 8.146 1.00 64.24 C ATOM 182 CE LYS A 14 24.768 -2.142 7.370 1.00 1.43 C ATOM 183 NZ LYS A 14 25.930 -1.294 7.754 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.848 -6.228 4.189 1.00 41.42 H new ATOM 0 HA LYS A 14 22.533 -6.597 6.758 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.762 -5.375 6.290 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.791 -4.085 5.610 1.00 12.11 H new ATOM 0 HG2 LYS A 14 22.654 -3.740 7.742 1.00 71.10 H new ATOM 0 HG3 LYS A 14 23.448 -5.137 8.440 1.00 71.10 H new ATOM 0 HD2 LYS A 14 24.674 -3.240 9.213 1.00 64.24 H new ATOM 0 HD3 LYS A 14 25.677 -3.988 7.986 1.00 64.24 H new ATOM 0 HE2 LYS A 14 24.810 -2.354 6.302 1.00 1.43 H new ATOM 0 HE3 LYS A 14 23.843 -1.594 7.550 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 25.913 -0.412 7.204 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 25.877 -1.070 8.768 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 26.814 -1.807 7.559 1.00 63.32 H new ATOM 197 N ASN A 15 21.300 -4.731 4.353 1.00 2.35 N ATOM 198 CA ASN A 15 20.103 -4.027 3.908 1.00 32.43 C ATOM 199 C ASN A 15 19.325 -4.860 2.895 1.00 2.33 C ATOM 200 O ASN A 15 18.775 -4.329 1.929 1.00 70.43 O ATOM 201 CB ASN A 15 20.481 -2.678 3.292 1.00 44.44 C ATOM 202 CG ASN A 15 20.763 -1.621 4.343 1.00 61.40 C ATOM 203 OD1 ASN A 15 20.046 -1.513 5.338 1.00 20.01 O ATOM 204 ND2 ASN A 15 21.812 -0.836 4.126 1.00 61.41 N ATOM 0 H ASN A 15 22.023 -4.827 3.640 1.00 2.35 H new ATOM 0 HA ASN A 15 19.467 -3.859 4.777 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.361 -2.803 2.661 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.672 -2.337 2.646 1.00 44.44 H new ATOM 0 HD21 ASN A 15 22.051 -0.107 4.798 1.00 61.41 H new ATOM 0 HD22 ASN A 15 22.378 -0.962 3.287 1.00 61.41 H new ATOM 211 N ASP A 16 19.284 -6.169 3.121 1.00 23.54 N ATOM 212 CA ASP A 16 18.571 -7.077 2.229 1.00 0.22 C ATOM 213 C ASP A 16 17.102 -6.685 2.116 1.00 55.13 C ATOM 214 O ASP A 16 16.322 -6.882 3.048 1.00 12.30 O ATOM 215 CB ASP A 16 18.692 -8.517 2.731 1.00 1.04 C ATOM 216 CG ASP A 16 17.583 -9.407 2.204 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.093 -10.261 2.973 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.206 -9.250 1.025 1.00 74.24 O1- ATOM 0 H ASP A 16 19.736 -6.625 3.914 1.00 23.54 H new ATOM 0 HA ASP A 16 19.023 -7.006 1.240 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.656 -8.925 2.428 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.672 -8.522 3.821 1.00 1.04 H new ATOM 223 N LYS A 17 16.730 -6.129 0.967 1.00 65.31 N ATOM 224 CA LYS A 17 15.354 -5.709 0.731 1.00 64.42 C ATOM 225 C LYS A 17 14.777 -6.406 -0.497 1.00 34.21 C ATOM 226 O LYS A 17 14.538 -5.775 -1.528 1.00 64.44 O ATOM 227 CB LYS A 17 15.286 -4.192 0.548 1.00 0.12 C ATOM 228 CG LYS A 17 15.599 -3.412 1.813 1.00 64.12 C ATOM 229 CD LYS A 17 15.974 -1.972 1.502 1.00 20.23 C ATOM 230 CE LYS A 17 15.867 -1.090 2.737 1.00 73.15 C ATOM 231 NZ LYS A 17 16.433 0.267 2.499 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.363 -5.959 0.185 1.00 65.31 H new ATOM 0 HA LYS A 17 14.760 -5.990 1.601 1.00 64.42 H new ATOM 0 HB2 LYS A 17 15.986 -3.897 -0.233 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.289 -3.921 0.201 1.00 0.12 H new ATOM 0 HG2 LYS A 17 14.733 -3.429 2.475 1.00 64.12 H new ATOM 0 HG3 LYS A 17 16.418 -3.895 2.346 1.00 64.12 H new ATOM 0 HD2 LYS A 17 16.992 -1.935 1.114 1.00 20.23 H new ATOM 0 HD3 LYS A 17 15.321 -1.585 0.720 1.00 20.23 H new ATOM 0 HE2 LYS A 17 14.821 -1.001 3.030 1.00 73.15 H new ATOM 0 HE3 LYS A 17 16.392 -1.562 3.567 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 16.341 0.838 3.364 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 17.438 0.184 2.244 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 15.916 0.728 1.723 1.00 54.54 H new ATOM 245 N CYS A 18 14.553 -7.711 -0.381 1.00 52.13 N ATOM 246 CA CYS A 18 14.002 -8.494 -1.480 1.00 72.21 C ATOM 247 C CYS A 18 12.681 -9.142 -1.077 1.00 34.33 C ATOM 248 O CYS A 18 12.398 -9.318 0.108 1.00 62.51 O ATOM 249 CB CYS A 18 14.998 -9.569 -1.917 1.00 73.01 C ATOM 250 SG CYS A 18 16.601 -8.913 -2.481 1.00 71.41 S ATOM 0 H CYS A 18 14.745 -8.249 0.464 1.00 52.13 H new ATOM 0 HA CYS A 18 13.815 -7.820 -2.316 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.169 -10.250 -1.084 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.554 -10.155 -2.722 1.00 73.01 H new ATOM 255 N CYS A 19 11.874 -9.496 -2.073 1.00 63.21 N ATOM 256 CA CYS A 19 10.583 -10.126 -1.824 1.00 44.14 C ATOM 257 C CYS A 19 10.718 -11.265 -0.818 1.00 14.12 C ATOM 258 O CYS A 19 11.812 -11.757 -0.543 1.00 31.31 O ATOM 259 CB CYS A 19 9.989 -10.653 -3.132 1.00 3.51 C ATOM 260 SG CYS A 19 8.794 -9.522 -3.915 1.00 44.04 S ATOM 0 H CYS A 19 12.092 -9.357 -3.060 1.00 63.21 H new ATOM 0 HA CYS A 19 9.914 -9.374 -1.406 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.800 -10.850 -3.833 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.497 -11.606 -2.937 1.00 3.51 H new ATOM 265 N PRO A 20 9.578 -11.697 -0.256 1.00 65.15 N ATOM 266 CA PRO A 20 9.542 -12.783 0.727 1.00 40.34 C ATOM 267 C PRO A 20 9.863 -14.138 0.105 1.00 73.01 C ATOM 268 O PRO A 20 9.816 -14.299 -1.113 1.00 33.22 O ATOM 269 CB PRO A 20 8.098 -12.756 1.233 1.00 54.43 C ATOM 270 CG PRO A 20 7.318 -12.148 0.118 1.00 61.04 C ATOM 271 CD PRO A 20 8.238 -11.156 -0.539 1.00 23.22 C ATOM 0 HA PRO A 20 10.286 -12.647 1.512 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.741 -13.759 1.465 1.00 54.43 H new ATOM 0 HB3 PRO A 20 8.009 -12.167 2.146 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.994 -12.909 -0.592 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.419 -11.658 0.492 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.052 -11.083 -1.610 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.112 -10.156 -0.125 1.00 23.22 H new ATOM 279 N ASN A 21 10.190 -15.110 0.951 1.00 13.42 N ATOM 280 CA ASN A 21 10.518 -16.452 0.484 1.00 73.53 C ATOM 281 C ASN A 21 11.821 -16.447 -0.310 1.00 64.44 C ATOM 282 O ASN A 21 12.095 -17.369 -1.077 1.00 42.22 O ATOM 283 CB ASN A 21 9.383 -17.006 -0.380 1.00 30.11 C ATOM 284 CG ASN A 21 9.243 -18.510 -0.253 1.00 54.24 C ATOM 285 OD1 ASN A 21 10.152 -19.192 0.221 1.00 33.30 O ATOM 286 ND2 ASN A 21 8.099 -19.036 -0.678 1.00 51.34 N ATOM 0 H ASN A 21 10.235 -14.993 1.963 1.00 13.42 H new ATOM 0 HA ASN A 21 10.647 -17.093 1.356 1.00 73.53 H new ATOM 0 HB2 ASN A 21 8.445 -16.531 -0.092 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.564 -16.747 -1.423 1.00 30.11 H new ATOM 0 HD21 ASN A 21 7.947 -20.043 -0.618 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.373 -18.433 -1.064 1.00 51.34 H new ATOM 293 N TYR A 22 12.620 -15.403 -0.119 1.00 12.41 N ATOM 294 CA TYR A 22 13.892 -15.277 -0.819 1.00 11.44 C ATOM 295 C TYR A 22 15.049 -15.165 0.170 1.00 73.44 C ATOM 296 O TYR A 22 14.857 -15.266 1.382 1.00 50.23 O ATOM 297 CB TYR A 22 13.874 -14.054 -1.738 1.00 14.02 C ATOM 298 CG TYR A 22 13.075 -14.262 -3.006 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.803 -13.722 -3.143 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.593 -14.996 -4.064 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.068 -13.908 -4.299 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.867 -15.188 -5.224 1.00 52.44 C ATOM 303 CZ TYR A 22 11.605 -14.643 -5.336 1.00 22.05 C ATOM 304 OH TYR A 22 10.878 -14.830 -6.489 1.00 65.51 O ATOM 0 H TYR A 22 12.409 -14.632 0.515 1.00 12.41 H new ATOM 0 HA TYR A 22 14.036 -16.174 -1.421 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.460 -13.206 -1.193 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.899 -13.793 -2.003 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.381 -13.147 -2.332 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.581 -15.425 -3.979 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.080 -13.481 -4.390 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.285 -15.761 -6.038 1.00 52.44 H new ATOM 0 HH TYR A 22 11.399 -15.369 -7.121 1.00 65.51 H new ATOM 314 N LYS A 23 16.251 -14.957 -0.356 1.00 21.22 N ATOM 315 CA LYS A 23 17.441 -14.830 0.478 1.00 43.42 C ATOM 316 C LYS A 23 18.492 -13.960 -0.204 1.00 72.43 C ATOM 317 O LYS A 23 18.654 -14.004 -1.423 1.00 20.52 O ATOM 318 CB LYS A 23 18.025 -16.211 0.782 1.00 11.31 C ATOM 319 CG LYS A 23 18.987 -16.219 1.958 1.00 33.23 C ATOM 320 CD LYS A 23 18.246 -16.234 3.285 1.00 41.41 C ATOM 321 CE LYS A 23 19.021 -15.493 4.363 1.00 31.43 C ATOM 322 NZ LYS A 23 18.369 -15.616 5.697 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.427 -14.873 -1.357 1.00 21.22 H new ATOM 0 HA LYS A 23 17.150 -14.352 1.413 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.209 -16.904 0.986 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.543 -16.580 -0.103 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.636 -17.093 1.893 1.00 33.23 H new ATOM 0 HG3 LYS A 23 19.630 -15.340 1.909 1.00 33.23 H new ATOM 0 HD2 LYS A 23 17.265 -15.776 3.160 1.00 41.41 H new ATOM 0 HD3 LYS A 23 18.079 -17.265 3.598 1.00 41.41 H new ATOM 0 HE2 LYS A 23 20.036 -15.887 4.417 1.00 31.43 H new ATOM 0 HE3 LYS A 23 19.102 -14.440 4.094 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 18.927 -15.098 6.405 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 17.410 -15.217 5.653 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 18.315 -16.619 5.966 1.00 23.23 H new ATOM 336 N CYS A 24 19.205 -13.170 0.592 1.00 63.23 N ATOM 337 CA CYS A 24 20.243 -12.291 0.066 1.00 2.45 C ATOM 338 C CYS A 24 21.628 -12.767 0.495 1.00 24.42 C ATOM 339 O CYS A 24 22.076 -12.486 1.605 1.00 51.04 O ATOM 340 CB CYS A 24 20.015 -10.855 0.545 1.00 55.41 C ATOM 341 SG CYS A 24 20.851 -9.593 -0.466 1.00 21.31 S ATOM 0 H CYS A 24 19.083 -13.120 1.603 1.00 63.23 H new ATOM 0 HA CYS A 24 20.190 -12.318 -1.022 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.944 -10.651 0.550 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.361 -10.768 1.575 1.00 55.41 H new ATOM 346 N SER A 25 22.300 -13.489 -0.396 1.00 31.33 N ATOM 347 CA SER A 25 23.634 -14.008 -0.111 1.00 72.03 C ATOM 348 C SER A 25 24.699 -12.953 -0.394 1.00 5.10 C ATOM 349 O SER A 25 24.693 -12.316 -1.447 1.00 73.33 O ATOM 350 CB SER A 25 23.906 -15.262 -0.944 1.00 0.41 C ATOM 351 OG SER A 25 24.136 -16.386 -0.114 1.00 20.10 O ATOM 0 H SER A 25 21.943 -13.728 -1.321 1.00 31.33 H new ATOM 0 HA SER A 25 23.678 -14.268 0.947 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.057 -15.458 -1.600 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.772 -15.096 -1.585 1.00 0.41 H new ATOM 0 HG SER A 25 24.306 -17.175 -0.671 1.00 20.10 H new ATOM 357 N SER A 26 25.612 -12.775 0.554 1.00 23.20 N ATOM 358 CA SER A 26 26.683 -11.795 0.410 1.00 12.01 C ATOM 359 C SER A 26 27.674 -12.227 -0.668 1.00 50.22 C ATOM 360 O SER A 26 28.379 -11.402 -1.248 1.00 13.35 O ATOM 361 CB SER A 26 27.412 -11.605 1.741 1.00 21.41 C ATOM 362 OG SER A 26 28.313 -12.670 1.987 1.00 74.42 O ATOM 0 H SER A 26 25.632 -13.296 1.431 1.00 23.20 H new ATOM 0 HA SER A 26 26.236 -10.847 0.110 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.956 -10.660 1.729 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.686 -11.545 2.551 1.00 21.41 H new ATOM 0 HG SER A 26 28.767 -12.523 2.843 1.00 74.42 H new ATOM 368 N LYS A 27 27.721 -13.529 -0.930 1.00 53.10 N ATOM 369 CA LYS A 27 28.623 -14.075 -1.938 1.00 72.13 C ATOM 370 C LYS A 27 28.465 -13.339 -3.265 1.00 61.11 C ATOM 371 O LYS A 27 29.411 -12.727 -3.763 1.00 23.34 O ATOM 372 CB LYS A 27 28.355 -15.568 -2.137 1.00 21.54 C ATOM 373 CG LYS A 27 29.021 -16.450 -1.094 1.00 55.42 C ATOM 374 CD LYS A 27 28.282 -16.400 0.232 1.00 31.24 C ATOM 375 CE LYS A 27 28.676 -17.560 1.134 1.00 22.55 C ATOM 376 NZ LYS A 27 28.051 -18.840 0.698 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.145 -14.226 -0.458 1.00 53.10 H new ATOM 0 HA LYS A 27 29.646 -13.939 -1.586 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.279 -15.742 -2.114 1.00 21.54 H new ATOM 0 HB3 LYS A 27 28.704 -15.863 -3.127 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.055 -17.478 -1.454 1.00 55.42 H new ATOM 0 HG3 LYS A 27 30.052 -16.128 -0.949 1.00 55.42 H new ATOM 0 HD2 LYS A 27 28.498 -15.457 0.735 1.00 31.24 H new ATOM 0 HD3 LYS A 27 27.207 -16.426 0.052 1.00 31.24 H new ATOM 0 HE2 LYS A 27 29.761 -17.667 1.134 1.00 22.55 H new ATOM 0 HE3 LYS A 27 28.377 -17.341 2.159 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 28.218 -19.571 1.419 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 27.028 -18.702 0.575 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 28.471 -19.142 -0.204 1.00 0.24 H new ATOM 390 N ASP A 28 27.264 -13.400 -3.831 1.00 21.34 N ATOM 391 CA ASP A 28 26.983 -12.737 -5.099 1.00 70.10 C ATOM 392 C ASP A 28 26.324 -11.380 -4.868 1.00 12.41 C ATOM 393 O ASP A 28 26.249 -10.552 -5.776 1.00 75.54 O ATOM 394 CB ASP A 28 26.081 -13.614 -5.968 1.00 63.45 C ATOM 395 CG ASP A 28 26.865 -14.421 -6.984 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.247 -15.567 -6.666 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.097 -13.907 -8.099 1.00 40.51 O1- ATOM 0 H ASP A 28 26.470 -13.901 -3.432 1.00 21.34 H new ATOM 0 HA ASP A 28 27.930 -12.578 -5.616 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.513 -14.291 -5.330 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.358 -12.985 -6.487 1.00 63.45 H new ATOM 402 N LEU A 29 25.846 -11.161 -3.648 1.00 23.51 N ATOM 403 CA LEU A 29 25.192 -9.905 -3.297 1.00 34.44 C ATOM 404 C LEU A 29 23.910 -9.715 -4.103 1.00 22.52 C ATOM 405 O LEU A 29 23.626 -8.619 -4.585 1.00 72.13 O ATOM 406 CB LEU A 29 26.139 -8.728 -3.538 1.00 24.32 C ATOM 407 CG LEU A 29 27.557 -8.884 -2.986 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.523 -7.978 -3.734 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.584 -8.581 -1.496 1.00 33.24 C ATOM 0 H LEU A 29 25.899 -11.836 -2.886 1.00 23.51 H new ATOM 0 HA LEU A 29 24.932 -9.943 -2.239 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.206 -8.555 -4.612 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.696 -7.835 -3.098 1.00 24.32 H new ATOM 0 HG LEU A 29 27.873 -9.917 -3.132 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.527 -8.102 -3.328 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.524 -8.242 -4.792 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.211 -6.940 -3.619 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.600 -8.697 -1.120 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.249 -7.558 -1.327 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.922 -9.271 -0.972 1.00 33.24 H new ATOM 421 N TRP A 30 23.141 -10.789 -4.241 1.00 11.11 N ATOM 422 CA TRP A 30 21.889 -10.740 -4.987 1.00 2.03 C ATOM 423 C TRP A 30 20.791 -11.506 -4.258 1.00 15.11 C ATOM 424 O TRP A 30 20.982 -11.962 -3.130 1.00 12.24 O ATOM 425 CB TRP A 30 22.083 -11.315 -6.391 1.00 73.34 C ATOM 426 CG TRP A 30 22.558 -12.737 -6.389 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.706 -13.550 -5.302 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.948 -13.510 -7.528 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.165 -14.784 -5.697 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.321 -14.786 -7.058 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.018 -13.253 -8.900 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.756 -15.795 -7.911 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.450 -14.256 -9.746 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.815 -15.515 -9.249 1.00 3.11 C ATOM 0 H TRP A 30 23.362 -11.703 -3.847 1.00 11.11 H new ATOM 0 HA TRP A 30 21.586 -9.696 -5.069 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.140 -11.255 -6.934 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.802 -10.700 -6.932 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.494 -13.265 -4.282 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.358 -15.571 -5.077 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.739 -12.286 -9.292 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.037 -16.766 -7.530 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.507 -14.067 -10.808 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.149 -16.279 -9.936 1.00 3.11 H new ATOM 445 N CYS A 31 19.640 -11.644 -4.908 1.00 13.10 N ATOM 446 CA CYS A 31 18.510 -12.355 -4.322 1.00 53.23 C ATOM 447 C CYS A 31 18.410 -13.772 -4.881 1.00 60.33 C ATOM 448 O CYS A 31 18.630 -13.998 -6.071 1.00 73.22 O ATOM 449 CB CYS A 31 17.209 -11.597 -4.588 1.00 11.20 C ATOM 450 SG CYS A 31 17.306 -9.810 -4.245 1.00 42.54 S ATOM 0 H CYS A 31 19.465 -11.272 -5.842 1.00 13.10 H new ATOM 0 HA CYS A 31 18.671 -12.418 -3.246 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.924 -11.741 -5.630 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.417 -12.031 -3.978 1.00 11.20 H new ATOM 455 N LYS A 32 18.076 -14.722 -4.014 1.00 4.22 N ATOM 456 CA LYS A 32 17.944 -16.116 -4.419 1.00 23.14 C ATOM 457 C LYS A 32 16.697 -16.745 -3.807 1.00 33.41 C ATOM 458 O LYS A 32 16.266 -16.362 -2.719 1.00 61.31 O ATOM 459 CB LYS A 32 19.185 -16.909 -4.003 1.00 74.12 C ATOM 460 CG LYS A 32 20.470 -16.403 -4.633 1.00 1.31 C ATOM 461 CD LYS A 32 21.029 -17.399 -5.635 1.00 70.04 C ATOM 462 CE LYS A 32 21.492 -18.677 -4.953 1.00 65.31 C ATOM 463 NZ LYS A 32 22.085 -19.639 -5.920 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.892 -14.551 -3.025 1.00 4.22 H new ATOM 0 HA LYS A 32 17.848 -16.145 -5.504 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.283 -16.871 -2.918 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.045 -17.955 -4.274 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.282 -15.451 -5.130 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.209 -16.215 -3.854 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.267 -17.637 -6.377 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.865 -16.948 -6.170 1.00 70.04 H new ATOM 0 HE2 LYS A 32 22.227 -18.433 -4.186 1.00 65.31 H new ATOM 0 HE3 LYS A 32 20.647 -19.145 -4.447 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 22.388 -20.496 -5.415 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 21.376 -19.892 -6.637 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 22.907 -19.202 -6.384 1.00 5.14 H new ATOM 477 N TYR A 33 16.120 -17.712 -4.512 1.00 10.33 N ATOM 478 CA TYR A 33 14.921 -18.394 -4.038 1.00 32.45 C ATOM 479 C TYR A 33 15.275 -19.467 -3.013 1.00 51.00 C ATOM 480 O TYR A 33 16.165 -20.287 -3.237 1.00 43.42 O ATOM 481 CB TYR A 33 14.169 -19.022 -5.213 1.00 71.11 C ATOM 482 CG TYR A 33 14.899 -20.181 -5.850 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.811 -19.974 -6.878 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.680 -21.486 -5.422 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.480 -21.031 -7.463 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.346 -22.549 -6.002 1.00 14.11 C ATOM 487 CZ TYR A 33 16.245 -22.316 -7.022 1.00 34.23 C ATOM 488 OH TYR A 33 16.911 -23.371 -7.602 1.00 3.31 O ATOM 0 H TYR A 33 16.463 -18.041 -5.414 1.00 10.33 H new ATOM 0 HA TYR A 33 14.279 -17.656 -3.557 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.193 -19.364 -4.868 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.990 -18.257 -5.969 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.000 -18.969 -7.225 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.978 -21.672 -4.623 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.184 -20.852 -8.262 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.164 -23.557 -5.659 1.00 14.11 H new ATOM 0 HH TYR A 33 16.632 -24.208 -7.175 1.00 3.31 H new ATOM 498 N LYS A 34 14.569 -19.456 -1.887 1.00 1.23 N ATOM 499 CA LYS A 34 14.804 -20.428 -0.827 1.00 21.24 C ATOM 500 C LYS A 34 13.485 -20.970 -0.284 1.00 3.31 C ATOM 501 O LYS A 34 12.500 -20.238 -0.174 1.00 45.23 O ATOM 502 CB LYS A 34 15.611 -19.791 0.307 1.00 54.43 C ATOM 503 CG LYS A 34 17.112 -19.967 0.158 1.00 51.52 C ATOM 504 CD LYS A 34 17.519 -21.424 0.293 1.00 41.51 C ATOM 505 CE LYS A 34 19.027 -21.571 0.429 1.00 24.22 C ATOM 506 NZ LYS A 34 19.754 -20.848 -0.650 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.829 -18.784 -1.686 1.00 1.23 H new ATOM 0 HA LYS A 34 15.372 -21.258 -1.248 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.381 -18.726 0.352 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.295 -20.226 1.255 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.429 -19.588 -0.814 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.626 -19.373 0.914 1.00 51.52 H new ATOM 0 HD2 LYS A 34 17.030 -21.860 1.164 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.175 -21.981 -0.578 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.343 -21.188 1.399 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.293 -22.628 0.401 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 20.761 -21.108 -0.625 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 19.352 -21.108 -1.573 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 19.658 -19.822 -0.507 1.00 11.31 H new