USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 210 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 150:sc= 0.12 (180deg=-0.148) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 45:sc= 1.08 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 165:sc= 0 USER MOD Single : A 26 THR OG1 : rot -55:sc= 0.337 USER MOD Single : A 27 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.8!) USER MOD Single : A 30 THR OG1 : rot 81:sc= 0.623 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 0.857 1.091 -6.035 1.00 0.00 N ATOM 2 CA CYS A 1 0.715 -0.352 -5.986 1.00 0.00 C ATOM 3 C CYS A 1 -0.730 -0.722 -6.269 1.00 0.00 C ATOM 4 O CYS A 1 -1.650 -0.177 -5.659 1.00 0.00 O ATOM 5 CB CYS A 1 1.141 -0.909 -4.624 1.00 0.00 C ATOM 6 SG CYS A 1 2.754 -0.301 -4.036 1.00 0.00 S ATOM 0 H3 CYS A 1 1.617 1.387 -5.390 1.00 0.00 H new ATOM 0 HA CYS A 1 1.366 -0.790 -6.742 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.380 -0.655 -3.887 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.176 -1.997 -4.684 1.00 0.00 H new ATOM 11 N GLY A 2 -0.922 -1.648 -7.195 1.00 0.00 N ATOM 12 CA GLY A 2 -2.260 -2.089 -7.561 1.00 0.00 C ATOM 13 C GLY A 2 -2.890 -2.966 -6.499 1.00 0.00 C ATOM 14 O GLY A 2 -3.319 -4.084 -6.782 1.00 0.00 O ATOM 0 H GLY A 2 -0.170 -2.109 -7.707 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.893 -1.218 -7.731 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.214 -2.638 -8.501 1.00 0.00 H new ATOM 18 N GLU A 3 -2.934 -2.461 -5.277 1.00 0.00 N ATOM 19 CA GLU A 3 -3.495 -3.189 -4.157 1.00 0.00 C ATOM 20 C GLU A 3 -4.315 -2.270 -3.270 1.00 0.00 C ATOM 21 O GLU A 3 -4.056 -1.068 -3.176 1.00 0.00 O ATOM 22 CB GLU A 3 -2.390 -3.826 -3.319 1.00 0.00 C ATOM 23 CG GLU A 3 -1.606 -4.914 -4.032 1.00 0.00 C ATOM 24 CD GLU A 3 -0.556 -5.540 -3.141 1.00 0.00 C ATOM 25 OE1 GLU A 3 -0.412 -5.097 -1.984 1.00 0.00 O ATOM 26 OE2 GLU A 3 0.133 -6.471 -3.589 1.00 0.00 O ATOM 0 H GLU A 3 -2.581 -1.535 -5.036 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.139 -3.968 -4.564 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.698 -3.046 -3.001 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.833 -4.247 -2.416 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.293 -5.686 -4.379 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -1.126 -4.494 -4.916 1.00 0.00 H new ATOM 33 N SER A 4 -5.288 -2.857 -2.606 1.00 0.00 N ATOM 34 CA SER A 4 -6.156 -2.138 -1.695 1.00 0.00 C ATOM 35 C SER A 4 -6.217 -2.887 -0.373 1.00 0.00 C ATOM 36 O SER A 4 -6.343 -4.113 -0.361 1.00 0.00 O ATOM 37 CB SER A 4 -7.558 -2.005 -2.291 1.00 0.00 C ATOM 38 OG SER A 4 -7.518 -1.384 -3.562 1.00 0.00 O ATOM 0 H SER A 4 -5.501 -3.852 -2.683 1.00 0.00 H new ATOM 0 HA SER A 4 -5.758 -1.137 -1.530 1.00 0.00 H new ATOM 0 HB2 SER A 4 -8.013 -2.991 -2.380 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.188 -1.423 -1.619 1.00 0.00 H new ATOM 0 HG SER A 4 -8.427 -1.313 -3.920 1.00 0.00 H new ATOM 44 N CYS A 5 -6.111 -2.164 0.734 1.00 0.00 N ATOM 45 CA CYS A 5 -6.138 -2.780 2.059 1.00 0.00 C ATOM 46 C CYS A 5 -7.548 -3.227 2.444 1.00 0.00 C ATOM 47 O CYS A 5 -8.070 -2.857 3.493 1.00 0.00 O ATOM 48 CB CYS A 5 -5.577 -1.813 3.106 1.00 0.00 C ATOM 49 SG CYS A 5 -6.417 -0.196 3.168 1.00 0.00 S ATOM 0 H CYS A 5 -6.005 -1.150 0.743 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.509 -3.670 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.645 -2.281 4.088 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.519 -1.651 2.902 1.00 0.00 H new ATOM 54 N PHE A 6 -8.153 -4.042 1.588 1.00 0.00 N ATOM 55 CA PHE A 6 -9.489 -4.558 1.834 1.00 0.00 C ATOM 56 C PHE A 6 -9.478 -5.443 3.073 1.00 0.00 C ATOM 57 O PHE A 6 -10.419 -5.443 3.861 1.00 0.00 O ATOM 58 CB PHE A 6 -9.985 -5.349 0.618 1.00 0.00 C ATOM 59 CG PHE A 6 -11.408 -5.819 0.736 1.00 0.00 C ATOM 60 CD1 PHE A 6 -12.422 -4.929 1.063 1.00 0.00 C ATOM 61 CD2 PHE A 6 -11.732 -7.148 0.522 1.00 0.00 C ATOM 62 CE1 PHE A 6 -13.730 -5.360 1.173 1.00 0.00 C ATOM 63 CE2 PHE A 6 -13.039 -7.584 0.630 1.00 0.00 C ATOM 64 CZ PHE A 6 -14.039 -6.688 0.956 1.00 0.00 C ATOM 0 H PHE A 6 -7.735 -4.360 0.714 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.168 -3.722 2.002 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -9.891 -4.726 -0.271 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.338 -6.214 0.471 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -12.186 -3.889 1.233 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.954 -7.852 0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -14.510 -4.658 1.429 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.278 -8.623 0.460 1.00 0.00 H new ATOM 0 HZ PHE A 6 -15.061 -7.026 1.041 1.00 0.00 H new ATOM 74 N LEU A 7 -8.389 -6.181 3.241 1.00 0.00 N ATOM 75 CA LEU A 7 -8.231 -7.061 4.388 1.00 0.00 C ATOM 76 C LEU A 7 -7.372 -6.378 5.452 1.00 0.00 C ATOM 77 O LEU A 7 -6.501 -6.994 6.063 1.00 0.00 O ATOM 78 CB LEU A 7 -7.598 -8.388 3.947 1.00 0.00 C ATOM 79 CG LEU A 7 -7.631 -9.512 4.988 1.00 0.00 C ATOM 80 CD1 LEU A 7 -9.066 -9.895 5.320 1.00 0.00 C ATOM 81 CD2 LEU A 7 -6.856 -10.721 4.486 1.00 0.00 C ATOM 0 H LEU A 7 -7.600 -6.187 2.594 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.210 -7.273 4.818 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.109 -8.733 3.048 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.560 -8.202 3.672 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.156 -9.151 5.900 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.067 -10.695 6.061 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -9.590 -9.028 5.721 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.570 -10.237 4.416 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -6.888 -11.511 5.236 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.304 -11.081 3.560 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -5.820 -10.438 4.302 1.00 0.00 H new ATOM 93 N GLY A 8 -7.617 -5.088 5.659 1.00 0.00 N ATOM 94 CA GLY A 8 -6.860 -4.327 6.639 1.00 0.00 C ATOM 95 C GLY A 8 -5.502 -3.884 6.123 1.00 0.00 C ATOM 96 O GLY A 8 -5.075 -2.756 6.361 1.00 0.00 O ATOM 0 H GLY A 8 -8.330 -4.553 5.163 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.435 -3.449 6.933 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.723 -4.933 7.535 1.00 0.00 H new ATOM 100 N THR A 9 -4.815 -4.773 5.426 1.00 0.00 N ATOM 101 CA THR A 9 -3.499 -4.480 4.885 1.00 0.00 C ATOM 102 C THR A 9 -3.344 -5.130 3.510 1.00 0.00 C ATOM 103 O THR A 9 -3.990 -6.139 3.224 1.00 0.00 O ATOM 104 CB THR A 9 -2.393 -4.983 5.840 1.00 0.00 C ATOM 105 OG1 THR A 9 -2.657 -4.513 7.168 1.00 0.00 O ATOM 106 CG2 THR A 9 -1.015 -4.499 5.405 1.00 0.00 C ATOM 0 H THR A 9 -5.152 -5.714 5.220 1.00 0.00 H new ATOM 0 HA THR A 9 -3.398 -3.400 4.782 1.00 0.00 H new ATOM 0 HB THR A 9 -2.398 -6.073 5.814 1.00 0.00 H new ATOM 0 HG1 THR A 9 -1.956 -4.833 7.774 1.00 0.00 H new ATOM 0 HG21 THR A 9 -0.262 -4.872 6.100 1.00 0.00 H new ATOM 0 HG22 THR A 9 -0.799 -4.869 4.403 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.997 -3.409 5.401 1.00 0.00 H new ATOM 114 N CYS A 10 -2.507 -4.540 2.662 1.00 0.00 N ATOM 115 CA CYS A 10 -2.280 -5.063 1.321 1.00 0.00 C ATOM 116 C CYS A 10 -1.341 -6.276 1.355 1.00 0.00 C ATOM 117 O CYS A 10 -1.223 -6.944 2.383 1.00 0.00 O ATOM 118 CB CYS A 10 -1.725 -3.960 0.417 1.00 0.00 C ATOM 119 SG CYS A 10 -2.947 -2.665 0.025 1.00 0.00 S ATOM 0 H CYS A 10 -1.974 -3.698 2.881 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.233 -5.399 0.912 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.863 -3.502 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.368 -4.406 -0.511 1.00 0.00 H new ATOM 124 N TYR A 11 -0.685 -6.567 0.240 1.00 0.00 N ATOM 125 CA TYR A 11 0.217 -7.710 0.176 1.00 0.00 C ATOM 126 C TYR A 11 1.656 -7.284 -0.100 1.00 0.00 C ATOM 127 O TYR A 11 2.590 -7.784 0.536 1.00 0.00 O ATOM 128 CB TYR A 11 -0.250 -8.695 -0.901 1.00 0.00 C ATOM 129 CG TYR A 11 0.603 -9.943 -0.992 1.00 0.00 C ATOM 130 CD1 TYR A 11 0.867 -10.710 0.136 1.00 0.00 C ATOM 131 CD2 TYR A 11 1.146 -10.350 -2.204 1.00 0.00 C ATOM 132 CE1 TYR A 11 1.647 -11.849 0.058 1.00 0.00 C ATOM 133 CE2 TYR A 11 1.927 -11.487 -2.290 1.00 0.00 C ATOM 134 CZ TYR A 11 2.175 -12.231 -1.156 1.00 0.00 C ATOM 135 OH TYR A 11 2.954 -13.364 -1.238 1.00 0.00 O ATOM 0 H TYR A 11 -0.759 -6.033 -0.626 1.00 0.00 H new ATOM 0 HA TYR A 11 0.194 -8.198 1.150 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.281 -8.984 -0.695 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.247 -8.192 -1.868 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.456 -10.412 1.089 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.955 -9.768 -3.094 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.841 -12.436 0.944 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.341 -11.791 -3.240 1.00 0.00 H new ATOM 0 HH TYR A 11 3.247 -13.493 -2.164 1.00 0.00 H new ATOM 145 N THR A 12 1.843 -6.374 -1.048 1.00 0.00 N ATOM 146 CA THR A 12 3.178 -5.916 -1.387 1.00 0.00 C ATOM 147 C THR A 12 3.778 -5.108 -0.240 1.00 0.00 C ATOM 148 O THR A 12 3.334 -3.995 0.065 1.00 0.00 O ATOM 149 CB THR A 12 3.184 -5.084 -2.686 1.00 0.00 C ATOM 150 OG1 THR A 12 2.656 -5.863 -3.768 1.00 0.00 O ATOM 151 CG2 THR A 12 4.596 -4.637 -3.040 1.00 0.00 C ATOM 0 H THR A 12 1.093 -5.944 -1.589 1.00 0.00 H new ATOM 0 HA THR A 12 3.792 -6.801 -1.555 1.00 0.00 H new ATOM 0 HB THR A 12 2.564 -4.202 -2.524 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.848 -6.332 -3.470 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.573 -4.052 -3.960 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.998 -4.026 -2.232 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.230 -5.512 -3.183 1.00 0.00 H new ATOM 159 N LYS A 13 4.785 -5.690 0.397 1.00 0.00 N ATOM 160 CA LYS A 13 5.456 -5.052 1.516 1.00 0.00 C ATOM 161 C LYS A 13 6.121 -3.765 1.065 1.00 0.00 C ATOM 162 O LYS A 13 6.927 -3.755 0.135 1.00 0.00 O ATOM 163 CB LYS A 13 6.481 -6.005 2.136 1.00 0.00 C ATOM 164 CG LYS A 13 5.851 -7.250 2.743 1.00 0.00 C ATOM 165 CD LYS A 13 6.900 -8.249 3.206 1.00 0.00 C ATOM 166 CE LYS A 13 7.670 -8.839 2.034 1.00 0.00 C ATOM 167 NZ LYS A 13 8.651 -9.868 2.474 1.00 0.00 N ATOM 0 H LYS A 13 5.155 -6.609 0.154 1.00 0.00 H new ATOM 0 HA LYS A 13 4.715 -4.807 2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.198 -6.304 1.372 1.00 0.00 H new ATOM 0 HB3 LYS A 13 7.040 -5.475 2.908 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.224 -6.964 3.588 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.200 -7.722 2.008 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.594 -7.758 3.888 1.00 0.00 H new ATOM 0 HD3 LYS A 13 6.418 -9.051 3.765 1.00 0.00 H new ATOM 0 HE2 LYS A 13 6.970 -9.284 1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.193 -8.042 1.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 9.154 -10.245 1.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 9.335 -9.438 3.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.150 -10.642 2.956 1.00 0.00 H new ATOM 181 N GLY A 14 5.746 -2.681 1.713 1.00 0.00 N ATOM 182 CA GLY A 14 6.269 -1.386 1.360 1.00 0.00 C ATOM 183 C GLY A 14 5.152 -0.483 0.900 1.00 0.00 C ATOM 184 O GLY A 14 5.230 0.738 1.030 1.00 0.00 O ATOM 0 H GLY A 14 5.081 -2.676 2.486 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.775 -0.943 2.218 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.013 -1.489 0.570 1.00 0.00 H new ATOM 188 N CYS A 15 4.101 -1.100 0.371 1.00 0.00 N ATOM 189 CA CYS A 15 2.940 -0.363 -0.101 1.00 0.00 C ATOM 190 C CYS A 15 2.021 -0.043 1.077 1.00 0.00 C ATOM 191 O CYS A 15 1.447 -0.940 1.693 1.00 0.00 O ATOM 192 CB CYS A 15 2.205 -1.167 -1.181 1.00 0.00 C ATOM 193 SG CYS A 15 3.265 -1.626 -2.587 1.00 0.00 S ATOM 0 H CYS A 15 4.032 -2.111 0.259 1.00 0.00 H new ATOM 0 HA CYS A 15 3.263 0.577 -0.549 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.795 -2.073 -0.734 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.361 -0.583 -1.547 1.00 0.00 H new ATOM 198 N SER A 16 1.899 1.237 1.389 1.00 0.00 N ATOM 199 CA SER A 16 1.068 1.684 2.495 1.00 0.00 C ATOM 200 C SER A 16 -0.283 2.157 1.983 1.00 0.00 C ATOM 201 O SER A 16 -0.351 2.922 1.027 1.00 0.00 O ATOM 202 CB SER A 16 1.777 2.808 3.251 1.00 0.00 C ATOM 203 OG SER A 16 3.088 2.414 3.621 1.00 0.00 O ATOM 0 H SER A 16 2.369 1.990 0.887 1.00 0.00 H new ATOM 0 HA SER A 16 0.902 0.849 3.176 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.823 3.700 2.627 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.206 3.071 4.141 1.00 0.00 H new ATOM 0 HG SER A 16 3.526 3.147 4.102 1.00 0.00 H new ATOM 209 N CYS A 17 -1.350 1.687 2.608 1.00 0.00 N ATOM 210 CA CYS A 17 -2.695 2.059 2.193 1.00 0.00 C ATOM 211 C CYS A 17 -2.965 3.533 2.471 1.00 0.00 C ATOM 212 O CYS A 17 -2.569 4.063 3.511 1.00 0.00 O ATOM 213 CB CYS A 17 -3.732 1.190 2.903 1.00 0.00 C ATOM 214 SG CYS A 17 -5.285 0.985 1.970 1.00 0.00 S ATOM 0 H CYS A 17 -1.313 1.049 3.403 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.773 1.894 1.118 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.300 0.207 3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.958 1.631 3.874 1.00 0.00 H new ATOM 219 N GLY A 18 -3.631 4.185 1.533 1.00 0.00 N ATOM 220 CA GLY A 18 -3.946 5.585 1.676 1.00 0.00 C ATOM 221 C GLY A 18 -5.201 5.958 0.912 1.00 0.00 C ATOM 222 O GLY A 18 -6.099 5.123 0.774 1.00 0.00 O ATOM 0 H GLY A 18 -3.962 3.762 0.666 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.079 5.822 2.732 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.110 6.185 1.317 1.00 0.00 H new ATOM 226 N GLU A 19 -5.257 7.206 0.430 1.00 0.00 N ATOM 227 CA GLU A 19 -6.405 7.737 -0.315 1.00 0.00 C ATOM 228 C GLU A 19 -7.006 6.717 -1.280 1.00 0.00 C ATOM 229 O GLU A 19 -6.286 6.011 -1.991 1.00 0.00 O ATOM 230 CB GLU A 19 -5.992 9.006 -1.071 1.00 0.00 C ATOM 231 CG GLU A 19 -7.132 9.698 -1.811 1.00 0.00 C ATOM 232 CD GLU A 19 -8.287 10.104 -0.907 1.00 0.00 C ATOM 233 OE1 GLU A 19 -8.244 9.791 0.303 1.00 0.00 O ATOM 234 OE2 GLU A 19 -9.246 10.719 -1.414 1.00 0.00 O ATOM 0 H GLU A 19 -4.501 7.881 0.547 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.181 7.975 0.413 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.555 9.710 -0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -5.212 8.749 -1.788 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.744 10.585 -2.311 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -7.507 9.032 -2.588 1.00 0.00 H new ATOM 241 N TRP A 20 -8.341 6.648 -1.272 1.00 0.00 N ATOM 242 CA TRP A 20 -9.106 5.726 -2.116 1.00 0.00 C ATOM 243 C TRP A 20 -8.815 4.276 -1.739 1.00 0.00 C ATOM 244 O TRP A 20 -9.057 3.358 -2.526 1.00 0.00 O ATOM 245 CB TRP A 20 -8.803 5.960 -3.603 1.00 0.00 C ATOM 246 CG TRP A 20 -9.326 7.264 -4.130 1.00 0.00 C ATOM 247 CD1 TRP A 20 -9.873 8.283 -3.406 1.00 0.00 C ATOM 248 CD2 TRP A 20 -9.337 7.694 -5.496 1.00 0.00 C ATOM 249 NE1 TRP A 20 -10.226 9.317 -4.235 1.00 0.00 N ATOM 250 CE2 TRP A 20 -9.909 8.981 -5.523 1.00 0.00 C ATOM 251 CE3 TRP A 20 -8.921 7.116 -6.698 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -10.072 9.698 -6.706 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -9.083 7.829 -7.871 1.00 0.00 C ATOM 254 CH2 TRP A 20 -9.655 9.107 -7.868 1.00 0.00 C ATOM 0 H TRP A 20 -8.925 7.235 -0.676 1.00 0.00 H new ATOM 0 HA TRP A 20 -10.165 5.922 -1.947 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -7.724 5.924 -3.754 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -9.234 5.145 -4.185 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -10.008 8.276 -2.335 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -10.655 10.194 -3.939 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -8.481 6.130 -6.710 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -10.511 10.685 -6.706 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.763 7.393 -8.806 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -9.770 9.637 -8.802 1.00 0.00 H new ATOM 265 N LYS A 21 -8.292 4.090 -0.526 1.00 0.00 N ATOM 266 CA LYS A 21 -7.944 2.769 -0.009 1.00 0.00 C ATOM 267 C LYS A 21 -6.905 2.118 -0.923 1.00 0.00 C ATOM 268 O LYS A 21 -6.947 0.915 -1.190 1.00 0.00 O ATOM 269 CB LYS A 21 -9.203 1.897 0.109 1.00 0.00 C ATOM 270 CG LYS A 21 -9.004 0.609 0.895 1.00 0.00 C ATOM 271 CD LYS A 21 -10.250 -0.260 0.855 1.00 0.00 C ATOM 272 CE LYS A 21 -10.614 -0.642 -0.570 1.00 0.00 C ATOM 273 NZ LYS A 21 -11.868 -1.439 -0.630 1.00 0.00 N ATOM 0 H LYS A 21 -8.098 4.852 0.124 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.513 2.870 0.987 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.991 2.481 0.585 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -9.552 1.647 -0.893 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -8.159 0.056 0.484 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -8.757 0.846 1.930 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.085 -1.162 1.444 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.082 0.273 1.314 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.729 0.261 -1.169 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -9.799 -1.215 -1.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -12.080 -1.679 -1.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -11.750 -2.314 -0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -12.652 -0.883 -0.233 1.00 0.00 H new ATOM 287 N LEU A 22 -5.981 2.932 -1.418 1.00 0.00 N ATOM 288 CA LEU A 22 -4.945 2.443 -2.323 1.00 0.00 C ATOM 289 C LEU A 22 -3.586 2.405 -1.642 1.00 0.00 C ATOM 290 O LEU A 22 -3.190 3.359 -0.975 1.00 0.00 O ATOM 291 CB LEU A 22 -4.872 3.317 -3.576 1.00 0.00 C ATOM 292 CG LEU A 22 -6.136 3.324 -4.442 1.00 0.00 C ATOM 293 CD1 LEU A 22 -5.967 4.270 -5.620 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.458 1.919 -4.929 1.00 0.00 C ATOM 0 H LEU A 22 -5.926 3.929 -1.210 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.213 1.426 -2.610 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.653 4.341 -3.273 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.035 2.979 -4.187 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.969 3.675 -3.833 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.874 4.263 -6.225 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.784 5.280 -5.252 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -5.122 3.946 -6.228 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.359 1.944 -5.542 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.626 1.540 -5.522 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.621 1.265 -4.072 1.00 0.00 H new ATOM 306 N CYS A 23 -2.872 1.304 -1.815 1.00 0.00 N ATOM 307 CA CYS A 23 -1.553 1.153 -1.222 1.00 0.00 C ATOM 308 C CYS A 23 -0.469 1.719 -2.135 1.00 0.00 C ATOM 309 O CYS A 23 -0.427 1.417 -3.324 1.00 0.00 O ATOM 310 CB CYS A 23 -1.264 -0.318 -0.912 1.00 0.00 C ATOM 311 SG CYS A 23 -2.067 -0.933 0.605 1.00 0.00 S ATOM 0 H CYS A 23 -3.184 0.501 -2.362 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.544 1.717 -0.289 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.591 -0.927 -1.755 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.186 -0.454 -0.820 1.00 0.00 H new ATOM 316 N TYR A 24 0.414 2.526 -1.565 1.00 0.00 N ATOM 317 CA TYR A 24 1.506 3.122 -2.314 1.00 0.00 C ATOM 318 C TYR A 24 2.834 2.774 -1.658 1.00 0.00 C ATOM 319 O TYR A 24 3.007 2.933 -0.449 1.00 0.00 O ATOM 320 CB TYR A 24 1.322 4.643 -2.433 1.00 0.00 C ATOM 321 CG TYR A 24 0.773 5.313 -1.188 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.546 5.458 -0.041 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.525 5.807 -1.168 1.00 0.00 C ATOM 324 CE1 TYR A 24 1.039 6.070 1.089 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.038 6.421 -0.042 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.254 6.550 1.084 1.00 0.00 C ATOM 327 OH TYR A 24 -0.764 7.158 2.207 1.00 0.00 O ATOM 0 H TYR A 24 0.393 2.783 -0.578 1.00 0.00 H new ATOM 0 HA TYR A 24 1.505 2.714 -3.325 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.284 5.094 -2.678 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.651 4.850 -3.267 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.560 5.086 -0.034 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -1.144 5.709 -2.048 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.652 6.172 1.972 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.050 6.799 -0.044 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.581 7.645 1.973 1.00 0.00 H new ATOM 337 N GLY A 25 3.753 2.268 -2.454 1.00 0.00 N ATOM 338 CA GLY A 25 5.046 1.872 -1.952 1.00 0.00 C ATOM 339 C GLY A 25 5.917 3.049 -1.581 1.00 0.00 C ATOM 340 O GLY A 25 5.909 4.074 -2.257 1.00 0.00 O ATOM 0 H GLY A 25 3.624 2.122 -3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.911 1.236 -1.077 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.555 1.273 -2.707 1.00 0.00 H new ATOM 344 N THR A 26 6.666 2.888 -0.505 1.00 0.00 N ATOM 345 CA THR A 26 7.564 3.919 -0.018 1.00 0.00 C ATOM 346 C THR A 26 8.824 3.261 0.543 1.00 0.00 C ATOM 347 O THR A 26 9.125 3.330 1.738 1.00 0.00 O ATOM 348 CB THR A 26 6.876 4.822 1.040 1.00 0.00 C ATOM 349 OG1 THR A 26 7.826 5.711 1.640 1.00 0.00 O ATOM 350 CG2 THR A 26 6.189 3.993 2.120 1.00 0.00 C ATOM 0 H THR A 26 6.669 2.037 0.057 1.00 0.00 H new ATOM 0 HA THR A 26 7.840 4.569 -0.848 1.00 0.00 H new ATOM 0 HB THR A 26 6.115 5.408 0.524 1.00 0.00 H new ATOM 0 HG1 THR A 26 8.570 5.193 2.011 1.00 0.00 H new ATOM 0 HG21 THR A 26 5.718 4.658 2.844 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.430 3.357 1.663 1.00 0.00 H new ATOM 0 HG23 THR A 26 6.927 3.371 2.626 1.00 0.00 H new ATOM 358 N ASN A 27 9.553 2.598 -0.341 1.00 0.00 N ATOM 359 CA ASN A 27 10.772 1.902 0.043 1.00 0.00 C ATOM 360 C ASN A 27 11.967 2.834 -0.064 1.00 0.00 C ATOM 361 O ASN A 27 12.318 3.280 -1.156 1.00 0.00 O ATOM 362 CB ASN A 27 10.981 0.669 -0.842 1.00 0.00 C ATOM 363 CG ASN A 27 12.060 -0.263 -0.312 1.00 0.00 C ATOM 364 OD1 ASN A 27 13.204 0.137 -0.114 1.00 0.00 O ATOM 365 ND2 ASN A 27 11.699 -1.516 -0.086 1.00 0.00 N ATOM 0 H ASN A 27 9.321 2.527 -1.332 1.00 0.00 H new ATOM 0 HA ASN A 27 10.675 1.576 1.079 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.042 0.122 -0.922 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.248 0.991 -1.848 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.381 -2.188 0.265 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.738 -1.810 -0.263 1.00 0.00 H new ATOM 372 N GLY A 28 12.578 3.130 1.077 1.00 0.00 N ATOM 373 CA GLY A 28 13.728 4.016 1.104 1.00 0.00 C ATOM 374 C GLY A 28 13.409 5.385 0.537 1.00 0.00 C ATOM 375 O GLY A 28 14.258 6.026 -0.076 1.00 0.00 O ATOM 0 H GLY A 28 12.296 2.770 1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.079 4.122 2.131 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.542 3.569 0.534 1.00 0.00 H new ATOM 379 N GLY A 29 12.173 5.827 0.741 1.00 0.00 N ATOM 380 CA GLY A 29 11.755 7.120 0.237 1.00 0.00 C ATOM 381 C GLY A 29 11.218 7.049 -1.181 1.00 0.00 C ATOM 382 O GLY A 29 10.669 8.027 -1.688 1.00 0.00 O ATOM 0 H GLY A 29 11.453 5.312 1.247 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.986 7.530 0.892 1.00 0.00 H new ATOM 0 HA3 GLY A 29 12.600 7.808 0.267 1.00 0.00 H new ATOM 386 N THR A 30 11.367 5.897 -1.824 1.00 0.00 N ATOM 387 CA THR A 30 10.883 5.728 -3.182 1.00 0.00 C ATOM 388 C THR A 30 9.388 5.456 -3.169 1.00 0.00 C ATOM 389 O THR A 30 8.935 4.440 -2.635 1.00 0.00 O ATOM 390 CB THR A 30 11.593 4.570 -3.897 1.00 0.00 C ATOM 391 OG1 THR A 30 12.992 4.584 -3.581 1.00 0.00 O ATOM 392 CG2 THR A 30 11.413 4.671 -5.405 1.00 0.00 C ATOM 0 H THR A 30 11.817 5.072 -1.427 1.00 0.00 H new ATOM 0 HA THR A 30 11.095 6.651 -3.722 1.00 0.00 H new ATOM 0 HB THR A 30 11.149 3.635 -3.554 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.134 4.164 -2.707 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.925 3.839 -5.889 1.00 0.00 H new ATOM 0 HG22 THR A 30 10.351 4.634 -5.648 1.00 0.00 H new ATOM 0 HG23 THR A 30 11.834 5.612 -5.759 1.00 0.00 H new ATOM 400 N ILE A 31 8.636 6.370 -3.751 1.00 0.00 N ATOM 401 CA ILE A 31 7.190 6.253 -3.812 1.00 0.00 C ATOM 402 C ILE A 31 6.749 5.701 -5.162 1.00 0.00 C ATOM 403 O ILE A 31 7.186 6.175 -6.211 1.00 0.00 O ATOM 404 CB ILE A 31 6.504 7.614 -3.561 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.962 8.198 -2.220 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.987 7.463 -3.586 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.406 9.579 -1.932 1.00 0.00 C ATOM 0 H ILE A 31 9.007 7.211 -4.193 1.00 0.00 H new ATOM 0 HA ILE A 31 6.887 5.561 -3.026 1.00 0.00 H new ATOM 0 HB ILE A 31 6.792 8.300 -4.358 1.00 0.00 H new ATOM 0 HG12 ILE A 31 6.663 7.522 -1.419 1.00 0.00 H new ATOM 0 HG13 ILE A 31 8.051 8.245 -2.208 1.00 0.00 H new ATOM 0 HG21 ILE A 31 4.522 8.432 -3.407 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.675 7.085 -4.560 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.678 6.764 -2.809 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.774 9.925 -0.966 1.00 0.00 H new ATOM 0 HD12 ILE A 31 6.726 10.270 -2.712 1.00 0.00 H new ATOM 0 HD13 ILE A 31 5.317 9.536 -1.911 1.00 0.00 H new ATOM 419 N PHE A 32 5.879 4.703 -5.125 1.00 0.00 N ATOM 420 CA PHE A 32 5.364 4.080 -6.334 1.00 0.00 C ATOM 421 C PHE A 32 3.986 3.488 -6.069 1.00 0.00 C ATOM 422 O PHE A 32 3.755 2.882 -5.027 1.00 0.00 O ATOM 423 CB PHE A 32 6.339 3.013 -6.860 1.00 0.00 C ATOM 424 CG PHE A 32 6.904 2.098 -5.802 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.179 1.014 -5.331 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.173 2.321 -5.290 1.00 0.00 C ATOM 427 CE1 PHE A 32 6.707 0.175 -4.367 1.00 0.00 C ATOM 428 CE2 PHE A 32 8.706 1.485 -4.327 1.00 0.00 C ATOM 429 CZ PHE A 32 7.973 0.412 -3.865 1.00 0.00 C ATOM 0 H PHE A 32 5.512 4.304 -4.261 1.00 0.00 H new ATOM 0 HA PHE A 32 5.267 4.842 -7.107 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.825 2.408 -7.607 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.164 3.513 -7.367 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.190 0.823 -5.722 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.753 3.159 -5.648 1.00 0.00 H new ATOM 0 HE1 PHE A 32 6.131 -0.664 -4.007 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.696 1.672 -3.937 1.00 0.00 H new ATOM 0 HZ PHE A 32 8.387 -0.242 -3.112 1.00 0.00 H new ATOM 439 N ASP A 33 3.071 3.697 -7.002 1.00 0.00 N ATOM 440 CA ASP A 33 1.702 3.205 -6.864 1.00 0.00 C ATOM 441 C ASP A 33 1.668 1.680 -6.899 1.00 0.00 C ATOM 442 O ASP A 33 2.354 1.052 -7.710 1.00 0.00 O ATOM 443 CB ASP A 33 0.825 3.773 -7.984 1.00 0.00 C ATOM 444 CG ASP A 33 -0.656 3.514 -7.768 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.029 3.055 -6.667 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.445 3.792 -8.694 1.00 0.00 O ATOM 0 H ASP A 33 3.249 4.206 -7.868 1.00 0.00 H new ATOM 0 HA ASP A 33 1.314 3.536 -5.901 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.993 4.847 -8.060 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.130 3.335 -8.934 1.00 0.00 H new TER 451 ASP A 33