USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 182 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 26 HIS : no HE2:sc= -4.23 K(o=-4.2,f=-11!) USER MOD Set 1.2: A 28 TYR OH : rot 14:sc= 0.0602 USER MOD Set 2.1: A 6 CYS SG : rot 114:sc= -21.6! USER MOD Set 2.2: A 20 CYS SG : rot 10:sc= 0.0746 USER MOD Set 2.3: A 25 CYS SG : rot -96:sc= -20.3! USER MOD Single : A 5 ASN : amide:sc= -0.148 K(o=-0.15,f=-0.77) USER MOD Single : A 8 LYS NZ :NH3+ 153:sc= 0 (180deg=-0.0985) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 GLN :FLIP amide:sc= -0.125 F(o=-4.3!,f=-0.12) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.8 X(o=-1.8,f=-2.2) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -1.1 K(o=-1.1,f=-2!) USER MOD Single : A 29 TYR OH : rot -121:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 52 N ASN A 5 7.417 6.428 -4.877 1.00 62.20 N ATOM 53 CA ASN A 5 8.481 6.454 -3.879 1.00 73.34 C ATOM 54 C ASN A 5 8.104 7.353 -2.706 1.00 11.01 C ATOM 55 O ASN A 5 7.938 8.563 -2.865 1.00 31.21 O ATOM 56 CB ASN A 5 9.788 6.939 -4.509 1.00 53.24 C ATOM 57 CG ASN A 5 9.946 6.473 -5.944 1.00 24.34 C ATOM 58 OD1 ASN A 5 9.521 5.374 -6.301 1.00 41.25 O ATOM 59 ND2 ASN A 5 10.562 7.308 -6.773 1.00 34.03 N ATOM 0 HA ASN A 5 8.620 5.439 -3.506 1.00 73.34 H new ATOM 0 HB2 ASN A 5 9.821 8.028 -4.478 1.00 53.24 H new ATOM 0 HB3 ASN A 5 10.629 6.577 -3.918 1.00 53.24 H new ATOM 0 HD21 ASN A 5 10.699 7.048 -7.750 1.00 34.03 H new ATOM 0 HD22 ASN A 5 10.898 8.209 -6.433 1.00 34.03 H new ATOM 66 N CYS A 6 7.971 6.754 -1.527 1.00 61.13 N ATOM 67 CA CYS A 6 7.614 7.499 -0.326 1.00 63.01 C ATOM 68 C CYS A 6 8.533 8.703 -0.140 1.00 51.31 C ATOM 69 O CYS A 6 8.130 9.724 0.419 1.00 61.33 O ATOM 70 CB CYS A 6 7.690 6.592 0.903 1.00 33.44 C ATOM 71 SG CYS A 6 6.073 5.975 1.473 1.00 52.40 S ATOM 0 H CYS A 6 8.105 5.754 -1.378 1.00 61.13 H new ATOM 0 HA CYS A 6 6.591 7.858 -0.442 1.00 63.01 H new ATOM 0 HB2 CYS A 6 8.331 5.741 0.674 1.00 33.44 H new ATOM 0 HB3 CYS A 6 8.165 7.140 1.717 1.00 33.44 H new ATOM 0 HG CYS A 6 6.022 4.685 1.318 1.00 52.40 H new ATOM 76 N ARG A 7 9.769 8.576 -0.613 1.00 14.54 N ATOM 77 CA ARG A 7 10.745 9.653 -0.498 1.00 14.31 C ATOM 78 C ARG A 7 10.212 10.939 -1.123 1.00 53.22 C ATOM 79 O ARG A 7 9.897 11.900 -0.421 1.00 10.22 O ATOM 80 CB ARG A 7 12.059 9.253 -1.171 1.00 11.02 C ATOM 81 CG ARG A 7 13.230 9.151 -0.207 1.00 41.14 C ATOM 82 CD ARG A 7 14.555 9.397 -0.913 1.00 34.12 C ATOM 83 NE ARG A 7 15.204 10.620 -0.448 1.00 34.22 N ATOM 84 CZ ARG A 7 16.173 11.237 -1.115 1.00 35.21 C ATOM 85 NH1 ARG A 7 16.602 10.748 -2.270 1.00 70.01 N ATOM 86 NH2 ARG A 7 16.714 12.346 -0.627 1.00 34.22 N ATOM 0 H ARG A 7 10.118 7.738 -1.079 1.00 14.54 H new ATOM 0 HA ARG A 7 10.927 9.833 0.562 1.00 14.31 H new ATOM 0 HB2 ARG A 7 11.925 8.293 -1.669 1.00 11.02 H new ATOM 0 HB3 ARG A 7 12.298 9.983 -1.944 1.00 11.02 H new ATOM 0 HG2 ARG A 7 13.105 9.876 0.597 1.00 41.14 H new ATOM 0 HG3 ARG A 7 13.239 8.163 0.253 1.00 41.14 H new ATOM 0 HD2 ARG A 7 15.218 8.548 -0.745 1.00 34.12 H new ATOM 0 HD3 ARG A 7 14.386 9.462 -1.988 1.00 34.12 H new ATOM 0 HE ARG A 7 14.896 11.022 0.437 1.00 34.22 H new ATOM 0 HH11 ARG A 7 16.188 9.896 -2.648 1.00 70.01 H new ATOM 0 HH12 ARG A 7 17.346 11.224 -2.780 1.00 70.01 H new ATOM 0 HH21 ARG A 7 16.386 12.725 0.261 1.00 34.22 H new ATOM 0 HH22 ARG A 7 17.458 12.819 -1.140 1.00 34.22 H new ATOM 100 N LYS A 8 10.113 10.950 -2.448 1.00 44.02 N ATOM 101 CA LYS A 8 9.618 12.116 -3.170 1.00 1.34 C ATOM 102 C LYS A 8 8.141 12.353 -2.872 1.00 50.31 C ATOM 103 O LYS A 8 7.684 13.495 -2.819 1.00 1.44 O ATOM 104 CB LYS A 8 9.823 11.935 -4.675 1.00 44.33 C ATOM 105 CG LYS A 8 10.181 13.222 -5.399 1.00 73.35 C ATOM 106 CD LYS A 8 11.641 13.238 -5.820 1.00 11.04 C ATOM 107 CE LYS A 8 11.907 12.253 -6.947 1.00 64.41 C ATOM 108 NZ LYS A 8 12.812 11.150 -6.518 1.00 34.12 N ATOM 0 H LYS A 8 10.369 10.163 -3.044 1.00 44.02 H new ATOM 0 HA LYS A 8 10.183 12.986 -2.835 1.00 1.34 H new ATOM 0 HB2 LYS A 8 10.614 11.203 -4.840 1.00 44.33 H new ATOM 0 HB3 LYS A 8 8.912 11.524 -5.111 1.00 44.33 H new ATOM 0 HG2 LYS A 8 9.547 13.334 -6.278 1.00 73.35 H new ATOM 0 HG3 LYS A 8 9.979 14.074 -4.750 1.00 73.35 H new ATOM 0 HD2 LYS A 8 11.917 14.242 -6.141 1.00 11.04 H new ATOM 0 HD3 LYS A 8 12.270 12.992 -4.965 1.00 11.04 H new ATOM 0 HE2 LYS A 8 10.962 11.834 -7.293 1.00 64.41 H new ATOM 0 HE3 LYS A 8 12.351 12.779 -7.792 1.00 64.41 H new ATOM 0 HZ1 LYS A 8 12.622 10.303 -7.090 1.00 34.12 H new ATOM 0 HZ2 LYS A 8 13.802 11.442 -6.650 1.00 34.12 H new ATOM 0 HZ3 LYS A 8 12.645 10.935 -5.514 1.00 34.12 H new ATOM 122 N TYR A 9 7.400 11.268 -2.678 1.00 11.20 N ATOM 123 CA TYR A 9 5.974 11.359 -2.387 1.00 21.54 C ATOM 124 C TYR A 9 5.726 12.186 -1.129 1.00 44.32 C ATOM 125 O TYR A 9 4.748 12.929 -1.043 1.00 41.32 O ATOM 126 CB TYR A 9 5.378 9.960 -2.216 1.00 15.41 C ATOM 127 CG TYR A 9 4.017 9.959 -1.556 1.00 50.03 C ATOM 128 CD1 TYR A 9 2.887 10.378 -2.249 1.00 23.23 C ATOM 129 CD2 TYR A 9 3.861 9.540 -0.241 1.00 0.01 C ATOM 130 CE1 TYR A 9 1.642 10.379 -1.650 1.00 62.01 C ATOM 131 CE2 TYR A 9 2.620 9.536 0.365 1.00 13.42 C ATOM 132 CZ TYR A 9 1.514 9.957 -0.343 1.00 75.13 C ATOM 133 OH TYR A 9 0.275 9.956 0.257 1.00 5.24 O ATOM 0 H TYR A 9 7.763 10.315 -2.717 1.00 11.20 H new ATOM 0 HA TYR A 9 5.488 11.855 -3.227 1.00 21.54 H new ATOM 0 HB2 TYR A 9 5.299 9.486 -3.194 1.00 15.41 H new ATOM 0 HB3 TYR A 9 6.061 9.353 -1.622 1.00 15.41 H new ATOM 0 HD1 TYR A 9 2.984 10.708 -3.273 1.00 23.23 H new ATOM 0 HD2 TYR A 9 4.725 9.212 0.317 1.00 0.01 H new ATOM 0 HE1 TYR A 9 0.774 10.708 -2.202 1.00 62.01 H new ATOM 0 HE2 TYR A 9 2.516 9.205 1.388 1.00 13.42 H new ATOM 0 HH TYR A 9 0.357 9.629 1.177 1.00 5.24 H new ATOM 143 N CYS A 10 6.621 12.053 -0.155 1.00 74.04 N ATOM 144 CA CYS A 10 6.502 12.787 1.098 1.00 13.44 C ATOM 145 C CYS A 10 7.263 14.108 1.029 1.00 11.24 C ATOM 146 O CYS A 10 6.793 15.132 1.524 1.00 2.41 O ATOM 147 CB CYS A 10 7.028 11.943 2.260 1.00 24.33 C ATOM 148 SG CYS A 10 6.130 12.189 3.826 1.00 73.14 S ATOM 0 H CYS A 10 7.437 11.443 -0.210 1.00 74.04 H new ATOM 0 HA CYS A 10 5.447 13.004 1.264 1.00 13.44 H new ATOM 0 HB2 CYS A 10 6.973 10.890 1.984 1.00 24.33 H new ATOM 0 HB3 CYS A 10 8.081 12.177 2.417 1.00 24.33 H new ATOM 153 N GLN A 11 8.440 14.075 0.412 1.00 14.04 N ATOM 154 CA GLN A 11 9.266 15.269 0.279 1.00 13.22 C ATOM 155 C GLN A 11 8.491 16.394 -0.398 1.00 54.44 C ATOM 156 O GLN A 11 8.736 17.573 -0.141 1.00 12.13 O ATOM 157 CB GLN A 11 10.531 14.953 -0.519 1.00 64.04 C ATOM 158 CG GLN A 11 11.627 14.303 0.310 1.00 61.44 C ATOM 159 CD GLN A 11 12.565 13.454 -0.526 1.00 20.32 C ATOM 160 OE1 GLN A 11 12.824 12.233 -0.070 1.00 61.44 O flip ATOM 161 NE2 GLN A 11 13.052 13.890 -1.569 1.00 53.53 N flip ATOM 0 H GLN A 11 8.843 13.235 -0.003 1.00 14.04 H new ATOM 0 HA GLN A 11 9.549 15.598 1.279 1.00 13.22 H new ATOM 0 HB2 GLN A 11 10.273 14.292 -1.347 1.00 64.04 H new ATOM 0 HB3 GLN A 11 10.915 15.875 -0.955 1.00 64.04 H new ATOM 0 HG2 GLN A 11 12.200 15.078 0.819 1.00 61.44 H new ATOM 0 HG3 GLN A 11 11.173 13.683 1.083 1.00 61.44 H new ATOM 0 HE21 GLN A 11 12.826 14.834 -1.882 1.00 53.53 H new ATOM 0 HE22 GLN A 11 13.682 13.307 -2.120 1.00 53.53 H new ATOM 170 N ASP A 12 7.555 16.023 -1.265 1.00 42.05 N ATOM 171 CA ASP A 12 6.743 17.001 -1.980 1.00 43.20 C ATOM 172 C ASP A 12 5.758 17.684 -1.036 1.00 25.42 C ATOM 173 O ASP A 12 5.321 18.807 -1.284 1.00 14.32 O ATOM 174 CB ASP A 12 5.987 16.328 -3.126 1.00 50.03 C ATOM 175 CG ASP A 12 5.654 17.294 -4.246 1.00 70.04 C ATOM 176 OD1 ASP A 12 6.544 17.567 -5.079 1.00 2.52 O ATOM 177 OD2 ASP A 12 4.503 17.776 -4.291 1.00 70.21 O ATOM 0 H ASP A 12 7.340 15.052 -1.490 1.00 42.05 H new ATOM 0 HA ASP A 12 7.410 17.759 -2.391 1.00 43.20 H new ATOM 0 HB2 ASP A 12 6.588 15.510 -3.523 1.00 50.03 H new ATOM 0 HB3 ASP A 12 5.066 15.890 -2.742 1.00 50.03 H new ATOM 182 N LYS A 13 5.413 16.997 0.048 1.00 72.33 N ATOM 183 CA LYS A 13 4.480 17.535 1.030 1.00 12.23 C ATOM 184 C LYS A 13 5.205 17.916 2.317 1.00 13.22 C ATOM 185 O LYS A 13 4.578 18.295 3.306 1.00 75.34 O ATOM 186 CB LYS A 13 3.381 16.514 1.334 1.00 24.24 C ATOM 187 CG LYS A 13 3.904 15.104 1.549 1.00 64.02 C ATOM 188 CD LYS A 13 2.774 14.124 1.814 1.00 53.11 C ATOM 189 CE LYS A 13 2.541 13.932 3.305 1.00 73.04 C ATOM 190 NZ LYS A 13 1.137 14.245 3.692 1.00 42.44 N ATOM 0 H LYS A 13 5.766 16.066 0.268 1.00 72.33 H new ATOM 0 HA LYS A 13 4.027 18.433 0.609 1.00 12.23 H new ATOM 0 HB2 LYS A 13 2.838 16.831 2.225 1.00 24.24 H new ATOM 0 HB3 LYS A 13 2.666 16.506 0.511 1.00 24.24 H new ATOM 0 HG2 LYS A 13 4.465 14.785 0.670 1.00 64.02 H new ATOM 0 HG3 LYS A 13 4.598 15.097 2.390 1.00 64.02 H new ATOM 0 HD2 LYS A 13 1.859 14.487 1.345 1.00 53.11 H new ATOM 0 HD3 LYS A 13 3.008 13.164 1.355 1.00 53.11 H new ATOM 0 HE2 LYS A 13 2.772 12.903 3.579 1.00 73.04 H new ATOM 0 HE3 LYS A 13 3.223 14.572 3.865 1.00 73.04 H new ATOM 0 HZ1 LYS A 13 1.019 14.102 4.715 1.00 42.44 H new ATOM 0 HZ2 LYS A 13 0.924 15.235 3.454 1.00 42.44 H new ATOM 0 HZ3 LYS A 13 0.487 13.617 3.177 1.00 42.44 H new ATOM 204 N GLY A 14 6.530 17.815 2.297 1.00 63.22 N ATOM 205 CA GLY A 14 7.318 18.154 3.467 1.00 22.35 C ATOM 206 C GLY A 14 7.858 16.928 4.178 1.00 43.25 C ATOM 207 O GLY A 14 7.137 16.267 4.923 1.00 20.35 O ATOM 0 H GLY A 14 7.072 17.504 1.491 1.00 63.22 H new ATOM 0 HA2 GLY A 14 8.149 18.793 3.169 1.00 22.35 H new ATOM 0 HA3 GLY A 14 6.705 18.731 4.159 1.00 22.35 H new ATOM 211 N ALA A 15 9.131 16.624 3.944 1.00 33.22 N ATOM 212 CA ALA A 15 9.767 15.470 4.567 1.00 32.24 C ATOM 213 C ALA A 15 11.206 15.312 4.090 1.00 5.22 C ATOM 214 O ALA A 15 11.516 15.570 2.927 1.00 65.31 O ATOM 215 CB ALA A 15 8.971 14.207 4.275 1.00 34.42 C ATOM 0 H ALA A 15 9.741 17.161 3.328 1.00 33.22 H new ATOM 0 HA ALA A 15 9.785 15.634 5.644 1.00 32.24 H new ATOM 0 HB1 ALA A 15 9.458 13.353 4.746 1.00 34.42 H new ATOM 0 HB2 ALA A 15 7.961 14.314 4.671 1.00 34.42 H new ATOM 0 HB3 ALA A 15 8.923 14.048 3.198 1.00 34.42 H new ATOM 221 N ARG A 16 12.082 14.889 4.996 1.00 61.42 N ATOM 222 CA ARG A 16 13.490 14.699 4.667 1.00 32.22 C ATOM 223 C ARG A 16 13.685 13.450 3.813 1.00 20.40 C ATOM 224 O ARG A 16 14.455 13.456 2.853 1.00 14.13 O ATOM 225 CB ARG A 16 14.324 14.591 5.945 1.00 12.31 C ATOM 226 CG ARG A 16 15.434 15.625 6.037 1.00 41.34 C ATOM 227 CD ARG A 16 15.095 16.719 7.037 1.00 43.40 C ATOM 228 NE ARG A 16 16.002 17.859 6.930 1.00 41.25 N ATOM 229 CZ ARG A 16 16.003 18.704 5.904 1.00 33.32 C ATOM 230 NH1 ARG A 16 15.149 18.538 4.904 1.00 74.43 N ATOM 231 NH2 ARG A 16 16.859 19.717 5.878 1.00 14.34 N ATOM 0 H ARG A 16 11.842 14.671 5.963 1.00 61.42 H new ATOM 0 HA ARG A 16 13.824 15.565 4.095 1.00 32.22 H new ATOM 0 HB2 ARG A 16 13.667 14.698 6.808 1.00 12.31 H new ATOM 0 HB3 ARG A 16 14.762 13.594 6.000 1.00 12.31 H new ATOM 0 HG2 ARG A 16 16.363 15.137 6.331 1.00 41.34 H new ATOM 0 HG3 ARG A 16 15.603 16.068 5.055 1.00 41.34 H new ATOM 0 HD2 ARG A 16 14.071 17.054 6.874 1.00 43.40 H new ATOM 0 HD3 ARG A 16 15.141 16.313 8.048 1.00 43.40 H new ATOM 0 HE ARG A 16 16.671 18.015 7.684 1.00 41.25 H new ATOM 0 HH11 ARG A 16 14.489 17.760 4.921 1.00 74.43 H new ATOM 0 HH12 ARG A 16 15.152 19.188 4.118 1.00 74.43 H new ATOM 0 HH21 ARG A 16 17.517 19.848 6.646 1.00 14.34 H new ATOM 0 HH22 ARG A 16 16.859 20.365 5.090 1.00 14.34 H new ATOM 245 N ASN A 17 12.983 12.379 4.170 1.00 13.20 N ATOM 246 CA ASN A 17 13.080 11.122 3.437 1.00 14.10 C ATOM 247 C ASN A 17 11.772 10.341 3.521 1.00 32.03 C ATOM 248 O ASN A 17 10.845 10.736 4.227 1.00 53.54 O ATOM 249 CB ASN A 17 14.229 10.275 3.986 1.00 21.33 C ATOM 250 CG ASN A 17 14.793 9.323 2.949 1.00 74.21 C ATOM 251 OD1 ASN A 17 15.611 9.710 2.114 1.00 34.14 O ATOM 252 ND2 ASN A 17 14.356 8.070 2.997 1.00 72.40 N ATOM 0 H ASN A 17 12.341 12.357 4.962 1.00 13.20 H new ATOM 0 HA ASN A 17 13.277 11.355 2.390 1.00 14.10 H new ATOM 0 HB2 ASN A 17 15.023 10.932 4.342 1.00 21.33 H new ATOM 0 HB3 ASN A 17 13.878 9.705 4.846 1.00 21.33 H new ATOM 0 HD21 ASN A 17 14.699 7.384 2.324 1.00 72.40 H new ATOM 0 HD22 ASN A 17 13.677 7.793 3.707 1.00 72.40 H new ATOM 259 N GLY A 18 11.705 9.228 2.797 1.00 45.25 N ATOM 260 CA GLY A 18 10.508 8.409 2.804 1.00 72.45 C ATOM 261 C GLY A 18 10.726 7.057 2.153 1.00 25.13 C ATOM 262 O GLY A 18 11.462 6.943 1.172 1.00 33.33 O ATOM 0 H GLY A 18 12.459 8.879 2.205 1.00 45.25 H new ATOM 0 HA2 GLY A 18 10.177 8.264 3.832 1.00 72.45 H new ATOM 0 HA3 GLY A 18 9.709 8.935 2.282 1.00 72.45 H new ATOM 266 N LYS A 19 10.088 6.028 2.701 1.00 10.50 N ATOM 267 CA LYS A 19 10.216 4.677 2.169 1.00 33.12 C ATOM 268 C LYS A 19 8.973 3.849 2.482 1.00 50.51 C ATOM 269 O LYS A 19 8.062 4.314 3.168 1.00 21.33 O ATOM 270 CB LYS A 19 11.456 3.993 2.750 1.00 52.43 C ATOM 271 CG LYS A 19 12.120 4.783 3.865 1.00 73.14 C ATOM 272 CD LYS A 19 13.378 4.093 4.363 1.00 23.04 C ATOM 273 CE LYS A 19 13.048 2.846 5.169 1.00 63.43 C ATOM 274 NZ LYS A 19 14.156 1.851 5.131 1.00 44.54 N ATOM 0 H LYS A 19 9.477 6.105 3.514 1.00 10.50 H new ATOM 0 HA LYS A 19 10.321 4.748 1.086 1.00 33.12 H new ATOM 0 HB2 LYS A 19 11.175 3.011 3.130 1.00 52.43 H new ATOM 0 HB3 LYS A 19 12.179 3.830 1.951 1.00 52.43 H new ATOM 0 HG2 LYS A 19 12.369 5.782 3.506 1.00 73.14 H new ATOM 0 HG3 LYS A 19 11.420 4.907 4.691 1.00 73.14 H new ATOM 0 HD2 LYS A 19 14.006 3.823 3.514 1.00 23.04 H new ATOM 0 HD3 LYS A 19 13.954 4.784 4.979 1.00 23.04 H new ATOM 0 HE2 LYS A 19 12.846 3.125 6.203 1.00 63.43 H new ATOM 0 HE3 LYS A 19 12.138 2.391 4.778 1.00 63.43 H new ATOM 0 HZ1 LYS A 19 13.892 1.016 5.692 1.00 44.54 H new ATOM 0 HZ2 LYS A 19 14.332 1.565 4.147 1.00 44.54 H new ATOM 0 HZ3 LYS A 19 15.018 2.276 5.528 1.00 44.54 H new ATOM 288 N CYS A 20 8.943 2.621 1.975 1.00 14.44 N ATOM 289 CA CYS A 20 7.813 1.728 2.201 1.00 14.31 C ATOM 290 C CYS A 20 8.031 0.880 3.451 1.00 70.25 C ATOM 291 O CYS A 20 9.151 0.455 3.737 1.00 72.04 O ATOM 292 CB CYS A 20 7.601 0.822 0.987 1.00 40.45 C ATOM 293 SG CYS A 20 6.168 1.279 -0.041 1.00 41.33 S ATOM 0 H CYS A 20 9.689 2.222 1.405 1.00 14.44 H new ATOM 0 HA CYS A 20 6.923 2.340 2.349 1.00 14.31 H new ATOM 0 HB2 CYS A 20 8.499 0.844 0.370 1.00 40.45 H new ATOM 0 HB3 CYS A 20 7.475 -0.205 1.331 1.00 40.45 H new ATOM 0 HG CYS A 20 5.711 2.435 0.340 1.00 41.33 H new ATOM 298 N ILE A 21 6.954 0.637 4.190 1.00 51.32 N ATOM 299 CA ILE A 21 7.027 -0.161 5.407 1.00 25.20 C ATOM 300 C ILE A 21 5.946 -1.236 5.426 1.00 51.03 C ATOM 301 O ILE A 21 4.933 -1.123 4.737 1.00 70.43 O ATOM 302 CB ILE A 21 6.886 0.716 6.665 1.00 33.21 C ATOM 303 CG1 ILE A 21 7.273 -0.079 7.914 1.00 60.12 C ATOM 304 CG2 ILE A 21 5.464 1.243 6.786 1.00 74.41 C ATOM 305 CD1 ILE A 21 7.942 0.760 8.981 1.00 75.54 C ATOM 0 H ILE A 21 6.020 0.982 3.967 1.00 51.32 H new ATOM 0 HA ILE A 21 8.008 -0.636 5.414 1.00 25.20 H new ATOM 0 HB ILE A 21 7.562 1.566 6.575 1.00 33.21 H new ATOM 0 HG12 ILE A 21 6.379 -0.540 8.333 1.00 60.12 H new ATOM 0 HG13 ILE A 21 7.944 -0.889 7.626 1.00 60.12 H new ATOM 0 HG21 ILE A 21 5.380 1.861 7.680 1.00 74.41 H new ATOM 0 HG22 ILE A 21 5.221 1.841 5.907 1.00 74.41 H new ATOM 0 HG23 ILE A 21 4.770 0.405 6.858 1.00 74.41 H new ATOM 0 HD11 ILE A 21 8.188 0.131 9.837 1.00 75.54 H new ATOM 0 HD12 ILE A 21 8.855 1.200 8.579 1.00 75.54 H new ATOM 0 HD13 ILE A 21 7.265 1.554 9.297 1.00 75.54 H new ATOM 317 N ASN A 22 6.168 -2.277 6.221 1.00 71.51 N ATOM 318 CA ASN A 22 5.211 -3.373 6.331 1.00 43.21 C ATOM 319 C ASN A 22 3.780 -2.845 6.349 1.00 31.21 C ATOM 320 O ASN A 22 2.980 -3.160 5.468 1.00 31.43 O ATOM 321 CB ASN A 22 5.482 -4.189 7.596 1.00 0.14 C ATOM 322 CG ASN A 22 5.315 -5.679 7.370 1.00 20.12 C ATOM 323 OD1 ASN A 22 6.274 -6.445 7.472 1.00 15.01 O ATOM 324 ND2 ASN A 22 4.093 -6.097 7.061 1.00 61.22 N ATOM 0 H ASN A 22 7.002 -2.385 6.799 1.00 71.51 H new ATOM 0 HA ASN A 22 5.331 -4.017 5.459 1.00 43.21 H new ATOM 0 HB2 ASN A 22 6.495 -3.988 7.944 1.00 0.14 H new ATOM 0 HB3 ASN A 22 4.804 -3.866 8.386 1.00 0.14 H new ATOM 0 HD21 ASN A 22 3.919 -7.089 6.897 1.00 61.22 H new ATOM 0 HD22 ASN A 22 3.328 -5.426 6.987 1.00 61.22 H new ATOM 331 N SER A 23 3.465 -2.040 7.358 1.00 13.25 N ATOM 332 CA SER A 23 2.129 -1.470 7.494 1.00 60.43 C ATOM 333 C SER A 23 1.679 -0.824 6.187 1.00 3.21 C ATOM 334 O SER A 23 0.533 -0.979 5.767 1.00 24.05 O ATOM 335 CB SER A 23 2.104 -0.438 8.622 1.00 13.32 C ATOM 336 OG SER A 23 1.482 -0.964 9.781 1.00 34.24 O ATOM 0 H SER A 23 4.117 -1.767 8.094 1.00 13.25 H new ATOM 0 HA SER A 23 1.439 -2.278 7.736 1.00 60.43 H new ATOM 0 HB2 SER A 23 3.122 -0.130 8.860 1.00 13.32 H new ATOM 0 HB3 SER A 23 1.570 0.453 8.292 1.00 13.32 H new ATOM 0 HG SER A 23 1.480 -0.285 10.488 1.00 34.24 H new ATOM 342 N ASN A 24 2.591 -0.098 5.549 1.00 44.31 N ATOM 343 CA ASN A 24 2.290 0.574 4.290 1.00 73.21 C ATOM 344 C ASN A 24 3.445 1.474 3.863 1.00 64.53 C ATOM 345 O ASN A 24 4.234 1.116 2.987 1.00 52.31 O ATOM 346 CB ASN A 24 1.008 1.399 4.422 1.00 2.15 C ATOM 347 CG ASN A 24 -0.166 0.764 3.702 1.00 23.25 C ATOM 348 OD1 ASN A 24 0.003 0.115 2.670 1.00 34.41 O ATOM 349 ND2 ASN A 24 -1.363 0.949 4.246 1.00 52.13 N ATOM 0 H ASN A 24 3.545 0.040 5.883 1.00 44.31 H new ATOM 0 HA ASN A 24 2.146 -0.189 3.525 1.00 73.21 H new ATOM 0 HB2 ASN A 24 0.762 1.517 5.477 1.00 2.15 H new ATOM 0 HB3 ASN A 24 1.179 2.398 4.021 1.00 2.15 H new ATOM 0 HD21 ASN A 24 -2.191 0.545 3.807 1.00 52.13 H new ATOM 0 HD22 ASN A 24 -1.455 1.495 5.103 1.00 52.13 H new ATOM 356 N CYS A 25 3.540 2.642 4.488 1.00 41.45 N ATOM 357 CA CYS A 25 4.599 3.594 4.173 1.00 13.35 C ATOM 358 C CYS A 25 4.982 4.408 5.406 1.00 13.22 C ATOM 359 O CYS A 25 4.244 4.448 6.391 1.00 32.34 O ATOM 360 CB CYS A 25 4.154 4.531 3.048 1.00 32.14 C ATOM 361 SG CYS A 25 5.364 4.696 1.696 1.00 35.04 S ATOM 0 H CYS A 25 2.897 2.953 5.216 1.00 41.45 H new ATOM 0 HA CYS A 25 5.473 3.032 3.844 1.00 13.35 H new ATOM 0 HB2 CYS A 25 3.213 4.166 2.637 1.00 32.14 H new ATOM 0 HB3 CYS A 25 3.957 5.518 3.468 1.00 32.14 H new ATOM 0 HG CYS A 25 6.092 5.755 1.892 1.00 35.04 H new ATOM 366 N HIS A 26 6.140 5.057 5.344 1.00 63.13 N ATOM 367 CA HIS A 26 6.621 5.871 6.454 1.00 4.02 C ATOM 368 C HIS A 26 7.637 6.902 5.972 1.00 44.03 C ATOM 369 O HIS A 26 8.526 6.589 5.179 1.00 5.23 O ATOM 370 CB HIS A 26 7.249 4.984 7.530 1.00 10.20 C ATOM 371 CG HIS A 26 8.486 4.274 7.074 1.00 5.21 C ATOM 372 ND1 HIS A 26 8.604 3.690 5.831 1.00 41.14 N ATOM 373 CD2 HIS A 26 9.665 4.058 7.703 1.00 63.40 C ATOM 374 CE1 HIS A 26 9.801 3.143 5.715 1.00 42.41 C ATOM 375 NE2 HIS A 26 10.465 3.353 6.837 1.00 21.34 N ATOM 0 H HIS A 26 6.763 5.035 4.537 1.00 63.13 H new ATOM 0 HA HIS A 26 5.768 6.399 6.881 1.00 4.02 H new ATOM 0 HB2 HIS A 26 7.491 5.597 8.399 1.00 10.20 H new ATOM 0 HB3 HIS A 26 6.515 4.246 7.855 1.00 10.20 H new ATOM 0 HD1 HIS A 26 7.880 3.681 5.113 1.00 41.14 H new ATOM 0 HD2 HIS A 26 9.928 4.380 8.700 1.00 63.40 H new ATOM 0 HE1 HIS A 26 10.173 2.614 4.850 1.00 42.41 H new ATOM 383 N CYS A 27 7.499 8.132 6.454 1.00 1.40 N ATOM 384 CA CYS A 27 8.403 9.210 6.072 1.00 42.33 C ATOM 385 C CYS A 27 9.419 9.485 7.176 1.00 4.44 C ATOM 386 O CYS A 27 9.358 8.892 8.253 1.00 34.42 O ATOM 387 CB CYS A 27 7.612 10.483 5.763 1.00 33.23 C ATOM 388 SG CYS A 27 6.221 10.233 4.614 1.00 73.12 S ATOM 0 H CYS A 27 6.769 8.407 7.111 1.00 1.40 H new ATOM 0 HA CYS A 27 8.941 8.898 5.177 1.00 42.33 H new ATOM 0 HB2 CYS A 27 7.229 10.895 6.696 1.00 33.23 H new ATOM 0 HB3 CYS A 27 8.289 11.225 5.341 1.00 33.23 H new ATOM 393 N TYR A 28 10.353 10.389 6.902 1.00 41.34 N ATOM 394 CA TYR A 28 11.384 10.742 7.870 1.00 0.15 C ATOM 395 C TYR A 28 11.630 12.248 7.880 1.00 22.32 C ATOM 396 O TYR A 28 11.750 12.876 6.828 1.00 64.51 O ATOM 397 CB TYR A 28 12.685 10.003 7.554 1.00 44.43 C ATOM 398 CG TYR A 28 12.614 8.515 7.810 1.00 65.25 C ATOM 399 CD1 TYR A 28 11.919 7.674 6.949 1.00 13.44 C ATOM 400 CD2 TYR A 28 13.244 7.949 8.911 1.00 23.23 C ATOM 401 CE1 TYR A 28 11.851 6.314 7.180 1.00 53.11 C ATOM 402 CE2 TYR A 28 13.183 6.589 9.149 1.00 52.32 C ATOM 403 CZ TYR A 28 12.484 5.776 8.281 1.00 45.24 C ATOM 404 OH TYR A 28 12.420 4.421 8.513 1.00 43.41 O ATOM 0 H TYR A 28 10.417 10.891 6.016 1.00 41.34 H new ATOM 0 HA TYR A 28 11.036 10.443 8.859 1.00 0.15 H new ATOM 0 HB2 TYR A 28 12.944 10.171 6.509 1.00 44.43 H new ATOM 0 HB3 TYR A 28 13.489 10.428 8.154 1.00 44.43 H new ATOM 0 HD1 TYR A 28 11.424 8.091 6.085 1.00 13.44 H new ATOM 0 HD2 TYR A 28 13.791 8.583 9.593 1.00 23.23 H new ATOM 0 HE1 TYR A 28 11.305 5.675 6.502 1.00 53.11 H new ATOM 0 HE2 TYR A 28 13.680 6.165 10.009 1.00 52.32 H new ATOM 0 HH TYR A 28 12.091 3.967 7.709 1.00 43.41 H new ATOM 414 N TYR A 29 11.705 12.820 9.076 1.00 13.45 N ATOM 415 CA TYR A 29 11.935 14.252 9.225 1.00 12.52 C ATOM 416 C TYR A 29 13.192 14.520 10.048 1.00 74.23 C ATOM 417 O TYR A 29 13.478 15.660 10.408 1.00 3.11 O ATOM 418 CB TYR A 29 10.727 14.918 9.887 1.00 3.25 C ATOM 419 CG TYR A 29 9.474 14.875 9.043 1.00 14.43 C ATOM 420 CD1 TYR A 29 8.799 13.681 8.826 1.00 61.53 C ATOM 421 CD2 TYR A 29 8.963 16.031 8.464 1.00 62.31 C ATOM 422 CE1 TYR A 29 7.654 13.637 8.054 1.00 31.14 C ATOM 423 CE2 TYR A 29 7.818 15.997 7.692 1.00 33.24 C ATOM 424 CZ TYR A 29 7.167 14.798 7.490 1.00 20.52 C ATOM 425 OH TYR A 29 6.026 14.758 6.722 1.00 13.54 O ATOM 0 H TYR A 29 11.610 12.314 9.957 1.00 13.45 H new ATOM 0 HA TYR A 29 12.076 14.676 8.231 1.00 12.52 H new ATOM 0 HB2 TYR A 29 10.530 14.428 10.840 1.00 3.25 H new ATOM 0 HB3 TYR A 29 10.971 15.957 10.107 1.00 3.25 H new ATOM 0 HD1 TYR A 29 9.176 12.771 9.269 1.00 61.53 H new ATOM 0 HD2 TYR A 29 9.470 16.972 8.620 1.00 62.31 H new ATOM 0 HE1 TYR A 29 7.143 12.699 7.893 1.00 31.14 H new ATOM 0 HE2 TYR A 29 7.435 16.904 7.249 1.00 33.24 H new ATOM 0 HH TYR A 29 6.226 15.088 5.821 1.00 13.54 H new