USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 153 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 18 ASN : amide:sc= -0.846 K(o=-0.85,f=-1.7) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -3.02 K(o=-3,f=-6!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 TYR OH : rot -31:sc= 0.0731 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 18 0.992 0.466 -0.449 1.00 44.21 N ATOM 2 CA ASN A 18 1.367 1.041 -1.736 1.00 61.21 C ATOM 3 C ASN A 18 2.366 2.180 -1.553 1.00 75.23 C ATOM 4 O ASN A 18 2.035 3.226 -0.995 1.00 11.40 O ATOM 5 CB ASN A 18 0.126 1.549 -2.472 1.00 73.11 C ATOM 6 CG ASN A 18 -0.984 0.517 -2.514 1.00 74.32 C ATOM 7 OD1 ASN A 18 -2.047 0.708 -1.923 1.00 74.42 O ATOM 8 ND2 ASN A 18 -0.742 -0.585 -3.215 1.00 44.21 N ATOM 0 HA ASN A 18 1.840 0.260 -2.331 1.00 61.21 H new ATOM 0 HB2 ASN A 18 -0.239 2.452 -1.982 1.00 73.11 H new ATOM 0 HB3 ASN A 18 0.399 1.827 -3.490 1.00 73.11 H new ATOM 0 HD21 ASN A 18 -1.452 -1.315 -3.279 1.00 44.21 H new ATOM 0 HD22 ASN A 18 0.154 -0.701 -3.689 1.00 44.21 H new ATOM 15 N CYS A 19 3.589 1.969 -2.028 1.00 54.12 N ATOM 16 CA CYS A 19 4.636 2.977 -1.918 1.00 63.12 C ATOM 17 C CYS A 19 5.665 2.816 -3.034 1.00 21.03 C ATOM 18 O CYS A 19 6.798 3.285 -2.920 1.00 54.11 O ATOM 19 CB CYS A 19 5.326 2.880 -0.556 1.00 34.52 C ATOM 20 SG CYS A 19 5.438 4.464 0.336 1.00 53.23 S ATOM 0 H CYS A 19 3.879 1.109 -2.493 1.00 54.12 H new ATOM 0 HA CYS A 19 4.172 3.959 -2.014 1.00 63.12 H new ATOM 0 HB2 CYS A 19 4.785 2.164 0.063 1.00 34.52 H new ATOM 0 HB3 CYS A 19 6.331 2.483 -0.698 1.00 34.52 H new ATOM 25 N ASP A 20 5.262 2.150 -4.110 1.00 45.35 N ATOM 26 CA ASP A 20 6.148 1.928 -5.248 1.00 1.24 C ATOM 27 C ASP A 20 5.669 2.707 -6.469 1.00 65.42 C ATOM 28 O ASP A 20 6.378 2.805 -7.471 1.00 71.11 O ATOM 29 CB ASP A 20 6.227 0.437 -5.576 1.00 74.44 C ATOM 30 CG ASP A 20 7.441 -0.229 -4.960 1.00 44.11 C ATOM 31 OD1 ASP A 20 7.520 -0.283 -3.715 1.00 71.11 O ATOM 32 OD2 ASP A 20 8.314 -0.695 -5.723 1.00 0.13 O ATOM 0 H ASP A 20 4.328 1.754 -4.219 1.00 45.35 H new ATOM 0 HA ASP A 20 7.142 2.285 -4.979 1.00 1.24 H new ATOM 0 HB2 ASP A 20 5.324 -0.059 -5.219 1.00 74.44 H new ATOM 0 HB3 ASP A 20 6.255 0.307 -6.658 1.00 74.44 H new ATOM 37 N TRP A 21 4.464 3.256 -6.379 1.00 0.33 N ATOM 38 CA TRP A 21 3.890 4.025 -7.477 1.00 44.15 C ATOM 39 C TRP A 21 3.144 5.247 -6.955 1.00 53.50 C ATOM 40 O TRP A 21 2.621 5.238 -5.840 1.00 64.42 O ATOM 41 CB TRP A 21 2.946 3.149 -8.302 1.00 34.25 C ATOM 42 CG TRP A 21 2.029 2.311 -7.462 1.00 52.23 C ATOM 43 CD1 TRP A 21 1.111 2.758 -6.555 1.00 3.12 C ATOM 44 CD2 TRP A 21 1.943 0.882 -7.452 1.00 1.01 C ATOM 45 NE1 TRP A 21 0.460 1.693 -5.981 1.00 23.21 N ATOM 46 CE2 TRP A 21 0.952 0.531 -6.515 1.00 14.02 C ATOM 47 CE3 TRP A 21 2.606 -0.135 -8.144 1.00 74.12 C ATOM 48 CZ2 TRP A 21 0.610 -0.793 -6.254 1.00 21.32 C ATOM 49 CZ3 TRP A 21 2.266 -1.449 -7.884 1.00 14.12 C ATOM 50 CH2 TRP A 21 1.275 -1.769 -6.946 1.00 11.31 C ATOM 0 H TRP A 21 3.865 3.183 -5.557 1.00 0.33 H new ATOM 0 HA TRP A 21 4.706 4.366 -8.114 1.00 44.15 H new ATOM 0 HB2 TRP A 21 2.349 3.785 -8.955 1.00 34.25 H new ATOM 0 HB3 TRP A 21 3.536 2.496 -8.945 1.00 34.25 H new ATOM 0 HD1 TRP A 21 0.924 3.796 -6.323 1.00 3.12 H new ATOM 0 HE1 TRP A 21 -0.271 1.757 -5.272 1.00 23.21 H new ATOM 0 HE3 TRP A 21 3.371 0.102 -8.869 1.00 74.12 H new ATOM 0 HZ2 TRP A 21 -0.153 -1.041 -5.531 1.00 21.32 H new ATOM 0 HZ3 TRP A 21 2.773 -2.243 -8.413 1.00 14.12 H new ATOM 0 HH2 TRP A 21 1.031 -2.806 -6.766 1.00 11.31 H new ATOM 61 N ASP A 22 3.097 6.298 -7.766 1.00 50.25 N ATOM 62 CA ASP A 22 2.412 7.528 -7.386 1.00 5.42 C ATOM 63 C ASP A 22 1.978 8.313 -8.620 1.00 70.30 C ATOM 64 O ASP A 22 2.666 8.316 -9.641 1.00 40.00 O ATOM 65 CB ASP A 22 3.321 8.393 -6.511 1.00 22.14 C ATOM 66 CG ASP A 22 4.792 8.157 -6.793 1.00 10.10 C ATOM 67 OD1 ASP A 22 5.293 8.686 -7.807 1.00 3.34 O ATOM 68 OD2 ASP A 22 5.441 7.443 -6.001 1.00 25.43 O ATOM 0 H ASP A 22 3.525 6.323 -8.691 1.00 50.25 H new ATOM 0 HA ASP A 22 1.522 7.258 -6.818 1.00 5.42 H new ATOM 0 HB2 ASP A 22 3.086 9.444 -6.677 1.00 22.14 H new ATOM 0 HB3 ASP A 22 3.117 8.183 -5.461 1.00 22.14 H new ATOM 73 N LYS A 23 0.831 8.976 -8.520 1.00 1.04 N ATOM 74 CA LYS A 23 0.303 9.765 -9.627 1.00 24.33 C ATOM 75 C LYS A 23 0.337 8.968 -10.927 1.00 64.00 C ATOM 76 O LYS A 23 0.911 9.410 -11.922 1.00 52.53 O ATOM 77 CB LYS A 23 1.106 11.058 -9.787 1.00 64.52 C ATOM 78 CG LYS A 23 1.236 11.857 -8.502 1.00 31.40 C ATOM 79 CD LYS A 23 0.381 13.113 -8.538 1.00 25.42 C ATOM 80 CE LYS A 23 1.197 14.330 -8.944 1.00 43.24 C ATOM 81 NZ LYS A 23 1.474 14.349 -10.408 1.00 2.05 N ATOM 0 H LYS A 23 0.249 8.983 -7.683 1.00 1.04 H new ATOM 0 HA LYS A 23 -0.734 10.014 -9.401 1.00 24.33 H new ATOM 0 HB2 LYS A 23 2.102 10.814 -10.155 1.00 64.52 H new ATOM 0 HB3 LYS A 23 0.630 11.680 -10.545 1.00 64.52 H new ATOM 0 HG2 LYS A 23 0.939 11.238 -7.656 1.00 31.40 H new ATOM 0 HG3 LYS A 23 2.280 12.130 -8.346 1.00 31.40 H new ATOM 0 HD2 LYS A 23 -0.442 12.975 -9.239 1.00 25.42 H new ATOM 0 HD3 LYS A 23 -0.062 13.281 -7.556 1.00 25.42 H new ATOM 0 HE2 LYS A 23 0.661 15.237 -8.664 1.00 43.24 H new ATOM 0 HE3 LYS A 23 2.139 14.335 -8.396 1.00 43.24 H new ATOM 0 HZ1 LYS A 23 2.032 15.194 -10.645 1.00 2.05 H new ATOM 0 HZ2 LYS A 23 2.008 13.496 -10.671 1.00 2.05 H new ATOM 0 HZ3 LYS A 23 0.575 14.370 -10.931 1.00 2.05 H new ATOM 95 N SER A 24 -0.282 7.792 -10.911 1.00 65.25 N ATOM 96 CA SER A 24 -0.320 6.933 -12.089 1.00 61.40 C ATOM 97 C SER A 24 -1.074 5.640 -11.794 1.00 35.21 C ATOM 98 O SER A 24 -1.717 5.067 -12.675 1.00 45.10 O ATOM 99 CB SER A 24 1.100 6.612 -12.559 1.00 23.43 C ATOM 100 OG SER A 24 1.300 7.026 -13.899 1.00 60.31 O ATOM 0 H SER A 24 -0.764 7.412 -10.096 1.00 65.25 H new ATOM 0 HA SER A 24 -0.845 7.467 -12.881 1.00 61.40 H new ATOM 0 HB2 SER A 24 1.822 7.108 -11.910 1.00 23.43 H new ATOM 0 HB3 SER A 24 1.280 5.540 -12.476 1.00 23.43 H new ATOM 0 HG SER A 24 2.216 6.811 -14.175 1.00 60.31 H new ATOM 106 N HIS A 25 -0.992 5.185 -10.547 1.00 51.35 N ATOM 107 CA HIS A 25 -1.667 3.960 -10.134 1.00 54.23 C ATOM 108 C HIS A 25 -3.182 4.121 -10.216 1.00 34.14 C ATOM 109 O HIS A 25 -3.704 5.231 -10.115 1.00 22.11 O ATOM 110 CB HIS A 25 -1.259 3.583 -8.710 1.00 65.12 C ATOM 111 CG HIS A 25 -1.777 2.248 -8.272 1.00 61.31 C ATOM 112 ND1 HIS A 25 -1.775 1.135 -9.087 1.00 55.51 N ATOM 113 CD2 HIS A 25 -2.314 1.849 -7.095 1.00 43.21 C ATOM 114 CE1 HIS A 25 -2.291 0.111 -8.431 1.00 44.01 C ATOM 115 NE2 HIS A 25 -2.625 0.518 -7.220 1.00 22.44 N ATOM 0 H HIS A 25 -0.465 5.646 -9.806 1.00 51.35 H new ATOM 0 HA HIS A 25 -1.366 3.162 -10.813 1.00 54.23 H new ATOM 0 HB2 HIS A 25 -0.171 3.582 -8.641 1.00 65.12 H new ATOM 0 HB3 HIS A 25 -1.621 4.347 -8.023 1.00 65.12 H new ATOM 0 HD1 HIS A 25 -1.429 1.107 -10.046 1.00 55.51 H new ATOM 0 HD2 HIS A 25 -2.469 2.464 -6.221 1.00 43.21 H new ATOM 0 HE1 HIS A 25 -2.418 -0.889 -8.819 1.00 44.01 H new ATOM 123 N GLU A 26 -3.882 3.006 -10.399 1.00 72.41 N ATOM 124 CA GLU A 26 -5.337 3.025 -10.496 1.00 30.45 C ATOM 125 C GLU A 26 -5.967 3.382 -9.152 1.00 44.53 C ATOM 126 O GLU A 26 -7.020 4.017 -9.097 1.00 34.34 O ATOM 127 CB GLU A 26 -5.857 1.665 -10.969 1.00 3.42 C ATOM 128 CG GLU A 26 -5.864 0.604 -9.881 1.00 53.42 C ATOM 129 CD GLU A 26 -6.376 -0.735 -10.376 1.00 44.41 C ATOM 130 OE1 GLU A 26 -7.074 -0.756 -11.411 1.00 63.55 O ATOM 131 OE2 GLU A 26 -6.078 -1.760 -9.729 1.00 32.04 O ATOM 0 H GLU A 26 -3.466 2.079 -10.483 1.00 72.41 H new ATOM 0 HA GLU A 26 -5.617 3.787 -11.224 1.00 30.45 H new ATOM 0 HB2 GLU A 26 -6.870 1.786 -11.353 1.00 3.42 H new ATOM 0 HB3 GLU A 26 -5.241 1.318 -11.799 1.00 3.42 H new ATOM 0 HG2 GLU A 26 -4.853 0.481 -9.492 1.00 53.42 H new ATOM 0 HG3 GLU A 26 -6.486 0.943 -9.052 1.00 53.42 H new ATOM 138 N LYS A 27 -5.313 2.971 -8.071 1.00 74.30 N ATOM 139 CA LYS A 27 -5.807 3.247 -6.727 1.00 43.10 C ATOM 140 C LYS A 27 -5.164 4.509 -6.160 1.00 42.04 C ATOM 141 O LYS A 27 -5.525 4.968 -5.077 1.00 11.43 O ATOM 142 CB LYS A 27 -5.525 2.060 -5.804 1.00 23.42 C ATOM 143 CG LYS A 27 -6.242 0.786 -6.215 1.00 62.54 C ATOM 144 CD LYS A 27 -5.997 -0.338 -5.222 1.00 41.10 C ATOM 145 CE LYS A 27 -4.746 -1.129 -5.573 1.00 34.51 C ATOM 146 NZ LYS A 27 -4.814 -2.528 -5.065 1.00 55.24 N ATOM 0 H LYS A 27 -4.439 2.445 -8.099 1.00 74.30 H new ATOM 0 HA LYS A 27 -6.884 3.404 -6.788 1.00 43.10 H new ATOM 0 HB2 LYS A 27 -4.451 1.873 -5.785 1.00 23.42 H new ATOM 0 HB3 LYS A 27 -5.821 2.322 -4.788 1.00 23.42 H new ATOM 0 HG2 LYS A 27 -7.312 0.978 -6.291 1.00 62.54 H new ATOM 0 HG3 LYS A 27 -5.902 0.479 -7.204 1.00 62.54 H new ATOM 0 HD2 LYS A 27 -5.897 0.077 -4.219 1.00 41.10 H new ATOM 0 HD3 LYS A 27 -6.859 -1.006 -5.207 1.00 41.10 H new ATOM 0 HE2 LYS A 27 -4.616 -1.141 -6.655 1.00 34.51 H new ATOM 0 HE3 LYS A 27 -3.872 -0.632 -5.152 1.00 34.51 H new ATOM 0 HZ1 LYS A 27 -3.943 -3.034 -5.324 1.00 55.24 H new ATOM 0 HZ2 LYS A 27 -4.913 -2.517 -4.030 1.00 55.24 H new ATOM 0 HZ3 LYS A 27 -5.633 -3.011 -5.486 1.00 55.24 H new ATOM 160 N TYR A 28 -4.211 5.065 -6.900 1.00 51.31 N ATOM 161 CA TYR A 28 -3.518 6.274 -6.471 1.00 24.24 C ATOM 162 C TYR A 28 -4.507 7.403 -6.199 1.00 73.33 C ATOM 163 O TYR A 28 -5.536 7.515 -6.866 1.00 33.31 O ATOM 164 CB TYR A 28 -2.506 6.711 -7.532 1.00 13.14 C ATOM 165 CG TYR A 28 -2.743 8.110 -8.053 1.00 41.43 C ATOM 166 CD1 TYR A 28 -2.355 9.223 -7.317 1.00 24.31 C ATOM 167 CD2 TYR A 28 -3.354 8.320 -9.283 1.00 52.04 C ATOM 168 CE1 TYR A 28 -2.570 10.503 -7.789 1.00 64.24 C ATOM 169 CE2 TYR A 28 -3.572 9.597 -9.765 1.00 21.44 C ATOM 170 CZ TYR A 28 -3.178 10.685 -9.014 1.00 33.33 C ATOM 171 OH TYR A 28 -3.393 11.958 -9.489 1.00 0.24 O ATOM 0 H TYR A 28 -3.901 4.698 -7.800 1.00 51.31 H new ATOM 0 HA TYR A 28 -2.989 6.049 -5.545 1.00 24.24 H new ATOM 0 HB2 TYR A 28 -1.502 6.654 -7.110 1.00 13.14 H new ATOM 0 HB3 TYR A 28 -2.541 6.011 -8.366 1.00 13.14 H new ATOM 0 HD1 TYR A 28 -1.877 9.085 -6.359 1.00 24.31 H new ATOM 0 HD2 TYR A 28 -3.664 7.470 -9.873 1.00 52.04 H new ATOM 0 HE1 TYR A 28 -2.264 11.357 -7.202 1.00 64.24 H new ATOM 0 HE2 TYR A 28 -4.048 9.742 -10.724 1.00 21.44 H new ATOM 0 HH TYR A 28 -3.539 12.568 -8.736 1.00 0.24 H new ATOM 181 N ASP A 29 -4.188 8.237 -5.216 1.00 43.24 N ATOM 182 CA ASP A 29 -5.047 9.359 -4.857 1.00 4.45 C ATOM 183 C ASP A 29 -4.250 10.659 -4.805 1.00 45.11 C ATOM 184 O ASP A 29 -3.180 10.719 -4.198 1.00 52.02 O ATOM 185 CB ASP A 29 -5.717 9.104 -3.506 1.00 24.34 C ATOM 186 CG ASP A 29 -7.050 8.395 -3.645 1.00 44.14 C ATOM 187 OD1 ASP A 29 -8.062 9.081 -3.897 1.00 12.04 O ATOM 188 OD2 ASP A 29 -7.080 7.155 -3.503 1.00 33.43 O ATOM 0 H ASP A 29 -3.341 8.157 -4.653 1.00 43.24 H new ATOM 0 HA ASP A 29 -5.816 9.455 -5.623 1.00 4.45 H new ATOM 0 HB2 ASP A 29 -5.054 8.505 -2.882 1.00 24.34 H new ATOM 0 HB3 ASP A 29 -5.866 10.054 -2.993 1.00 24.34 H new ATOM 193 N TRP A 30 -4.777 11.696 -5.446 1.00 63.21 N ATOM 194 CA TRP A 30 -4.113 12.995 -5.474 1.00 74.52 C ATOM 195 C TRP A 30 -3.887 13.521 -4.061 1.00 63.42 C ATOM 196 O TRP A 30 -2.747 13.666 -3.619 1.00 75.54 O ATOM 197 CB TRP A 30 -4.943 13.997 -6.278 1.00 34.21 C ATOM 198 CG TRP A 30 -4.110 14.972 -7.053 1.00 60.11 C ATOM 199 CD1 TRP A 30 -4.057 15.107 -8.411 1.00 72.01 C ATOM 200 CD2 TRP A 30 -3.209 15.946 -6.516 1.00 2.03 C ATOM 201 NE1 TRP A 30 -3.177 16.106 -8.750 1.00 55.53 N ATOM 202 CE2 TRP A 30 -2.645 16.637 -7.606 1.00 5.54 C ATOM 203 CE3 TRP A 30 -2.825 16.303 -5.220 1.00 72.03 C ATOM 204 CZ2 TRP A 30 -1.718 17.663 -7.437 1.00 25.40 C ATOM 205 CZ3 TRP A 30 -1.905 17.320 -5.055 1.00 2.34 C ATOM 206 CH2 TRP A 30 -1.360 17.991 -6.158 1.00 1.14 C ATOM 0 H TRP A 30 -5.661 11.663 -5.953 1.00 63.21 H new ATOM 0 HA TRP A 30 -3.143 12.869 -5.954 1.00 74.52 H new ATOM 0 HB2 TRP A 30 -5.588 13.453 -6.968 1.00 34.21 H new ATOM 0 HB3 TRP A 30 -5.594 14.546 -5.598 1.00 34.21 H new ATOM 0 HD1 TRP A 30 -4.624 14.515 -9.115 1.00 72.01 H new ATOM 0 HE1 TRP A 30 -2.956 16.404 -9.700 1.00 55.53 H new ATOM 0 HE3 TRP A 30 -3.240 15.793 -4.363 1.00 72.03 H new ATOM 0 HZ2 TRP A 30 -1.297 18.181 -8.286 1.00 25.40 H new ATOM 0 HZ3 TRP A 30 -1.600 17.603 -4.058 1.00 2.34 H new ATOM 0 HH2 TRP A 30 -0.643 18.782 -5.995 1.00 1.14 H new ATOM 217 N GLU A 31 -4.978 13.805 -3.358 1.00 33.54 N ATOM 218 CA GLU A 31 -4.896 14.315 -1.994 1.00 53.33 C ATOM 219 C GLU A 31 -4.410 13.232 -1.036 1.00 4.11 C ATOM 220 O GLU A 31 -3.473 13.445 -0.265 1.00 24.50 O ATOM 221 CB GLU A 31 -6.260 14.839 -1.539 1.00 50.03 C ATOM 222 CG GLU A 31 -6.614 16.199 -2.118 1.00 61.41 C ATOM 223 CD GLU A 31 -8.092 16.334 -2.427 1.00 13.31 C ATOM 224 OE1 GLU A 31 -8.904 15.673 -1.746 1.00 52.45 O ATOM 225 OE2 GLU A 31 -8.437 17.102 -3.350 1.00 1.45 O ATOM 0 H GLU A 31 -5.929 13.691 -3.710 1.00 33.54 H new ATOM 0 HA GLU A 31 -4.177 15.135 -1.983 1.00 53.33 H new ATOM 0 HB2 GLU A 31 -7.029 14.121 -1.824 1.00 50.03 H new ATOM 0 HB3 GLU A 31 -6.271 14.903 -0.451 1.00 50.03 H new ATOM 0 HG2 GLU A 31 -6.321 16.977 -1.413 1.00 61.41 H new ATOM 0 HG3 GLU A 31 -6.040 16.362 -3.030 1.00 61.41 H new ATOM 232 N LEU A 32 -5.053 12.071 -1.089 1.00 64.04 N ATOM 233 CA LEU A 32 -4.687 10.953 -0.226 1.00 43.31 C ATOM 234 C LEU A 32 -3.222 10.573 -0.419 1.00 73.45 C ATOM 235 O LEU A 32 -2.633 9.889 0.418 1.00 42.42 O ATOM 236 CB LEU A 32 -5.581 9.747 -0.514 1.00 75.52 C ATOM 237 CG LEU A 32 -6.181 9.049 0.707 1.00 33.11 C ATOM 238 CD1 LEU A 32 -6.994 10.031 1.537 1.00 22.31 C ATOM 239 CD2 LEU A 32 -7.042 7.870 0.278 1.00 34.24 C ATOM 0 H LEU A 32 -5.831 11.879 -1.721 1.00 64.04 H new ATOM 0 HA LEU A 32 -4.829 11.263 0.809 1.00 43.31 H new ATOM 0 HB2 LEU A 32 -6.397 10.071 -1.160 1.00 75.52 H new ATOM 0 HB3 LEU A 32 -5.000 9.016 -1.077 1.00 75.52 H new ATOM 0 HG LEU A 32 -5.365 8.672 1.324 1.00 33.11 H new ATOM 0 HD11 LEU A 32 -7.413 9.517 2.402 1.00 22.31 H new ATOM 0 HD12 LEU A 32 -6.350 10.843 1.875 1.00 22.31 H new ATOM 0 HD13 LEU A 32 -7.802 10.438 0.930 1.00 22.31 H new ATOM 0 HD21 LEU A 32 -7.461 7.385 1.160 1.00 34.24 H new ATOM 0 HD22 LEU A 32 -7.852 8.224 -0.360 1.00 34.24 H new ATOM 0 HD23 LEU A 32 -6.431 7.155 -0.273 1.00 34.24 H new ATOM 251 N TRP A 33 -2.641 11.021 -1.526 1.00 74.14 N ATOM 252 CA TRP A 33 -1.245 10.729 -1.828 1.00 64.23 C ATOM 253 C TRP A 33 -0.376 10.879 -0.584 1.00 60.43 C ATOM 254 O TRP A 33 0.587 10.135 -0.395 1.00 41.23 O ATOM 255 CB TRP A 33 -0.736 11.654 -2.935 1.00 14.52 C ATOM 256 CG TRP A 33 0.756 11.654 -3.071 1.00 62.52 C ATOM 257 CD1 TRP A 33 1.497 10.931 -3.962 1.00 24.31 C ATOM 258 CD2 TRP A 33 1.688 12.410 -2.291 1.00 24.21 C ATOM 259 NE1 TRP A 33 2.834 11.192 -3.782 1.00 43.12 N ATOM 260 CE2 TRP A 33 2.978 12.097 -2.764 1.00 31.21 C ATOM 261 CE3 TRP A 33 1.560 13.322 -1.240 1.00 54.24 C ATOM 262 CZ2 TRP A 33 4.128 12.664 -2.220 1.00 74.25 C ATOM 263 CZ3 TRP A 33 2.702 13.884 -0.702 1.00 34.20 C ATOM 264 CH2 TRP A 33 3.972 13.554 -1.193 1.00 31.22 C ATOM 0 H TRP A 33 -3.115 11.588 -2.229 1.00 74.14 H new ATOM 0 HA TRP A 33 -1.182 9.696 -2.170 1.00 64.23 H new ATOM 0 HB2 TRP A 33 -1.180 11.352 -3.884 1.00 14.52 H new ATOM 0 HB3 TRP A 33 -1.075 12.670 -2.734 1.00 14.52 H new ATOM 0 HD1 TRP A 33 1.092 10.254 -4.699 1.00 24.31 H new ATOM 0 HE1 TRP A 33 3.596 10.779 -4.320 1.00 43.12 H new ATOM 0 HE3 TRP A 33 0.585 13.583 -0.855 1.00 54.24 H new ATOM 0 HZ2 TRP A 33 5.108 12.410 -2.596 1.00 74.25 H new ATOM 0 HZ3 TRP A 33 2.614 14.590 0.111 1.00 34.20 H new ATOM 0 HH2 TRP A 33 4.845 14.011 -0.752 1.00 31.22 H new ATOM 275 N ASP A 34 -0.722 11.843 0.261 1.00 50.21 N ATOM 276 CA ASP A 34 0.026 12.089 1.488 1.00 2.13 C ATOM 277 C ASP A 34 0.328 10.781 2.212 1.00 64.51 C ATOM 278 O ASP A 34 1.420 10.593 2.749 1.00 2.33 O ATOM 279 CB ASP A 34 -0.757 13.026 2.409 1.00 2.30 C ATOM 280 CG ASP A 34 -0.476 14.488 2.122 1.00 41.14 C ATOM 281 OD1 ASP A 34 0.486 15.032 2.702 1.00 10.45 O ATOM 282 OD2 ASP A 34 -1.219 15.088 1.316 1.00 4.23 O ATOM 0 H ASP A 34 -1.516 12.467 0.119 1.00 50.21 H new ATOM 0 HA ASP A 34 0.971 12.562 1.219 1.00 2.13 H new ATOM 0 HB2 ASP A 34 -1.824 12.835 2.295 1.00 2.30 H new ATOM 0 HB3 ASP A 34 -0.503 12.807 3.446 1.00 2.30 H new ATOM 287 N LYS A 35 -0.646 9.878 2.223 1.00 73.43 N ATOM 288 CA LYS A 35 -0.486 8.586 2.880 1.00 70.12 C ATOM 289 C LYS A 35 -0.262 7.478 1.855 1.00 11.32 C ATOM 290 O LYS A 35 0.237 6.403 2.189 1.00 53.44 O ATOM 291 CB LYS A 35 -1.718 8.267 3.730 1.00 24.14 C ATOM 292 CG LYS A 35 -3.033 8.497 3.006 1.00 1.05 C ATOM 293 CD LYS A 35 -4.147 7.643 3.589 1.00 2.41 C ATOM 294 CE LYS A 35 -3.977 6.178 3.219 1.00 34.24 C ATOM 295 NZ LYS A 35 -4.141 5.285 4.400 1.00 2.43 N ATOM 0 H LYS A 35 -1.556 10.017 1.784 1.00 73.43 H new ATOM 0 HA LYS A 35 0.390 8.641 3.526 1.00 70.12 H new ATOM 0 HB2 LYS A 35 -1.667 7.227 4.052 1.00 24.14 H new ATOM 0 HB3 LYS A 35 -1.697 8.881 4.630 1.00 24.14 H new ATOM 0 HG2 LYS A 35 -3.307 9.550 3.073 1.00 1.05 H new ATOM 0 HG3 LYS A 35 -2.912 8.266 1.948 1.00 1.05 H new ATOM 0 HD2 LYS A 35 -4.157 7.747 4.674 1.00 2.41 H new ATOM 0 HD3 LYS A 35 -5.110 8.002 3.226 1.00 2.41 H new ATOM 0 HE2 LYS A 35 -4.707 5.909 2.456 1.00 34.24 H new ATOM 0 HE3 LYS A 35 -2.990 6.026 2.783 1.00 34.24 H new ATOM 0 HZ1 LYS A 35 -4.018 4.295 4.106 1.00 2.43 H new ATOM 0 HZ2 LYS A 35 -3.428 5.524 5.118 1.00 2.43 H new ATOM 0 HZ3 LYS A 35 -5.092 5.411 4.801 1.00 2.43 H new ATOM 309 N TRP A 36 -0.632 7.748 0.609 1.00 52.53 N ATOM 310 CA TRP A 36 -0.470 6.774 -0.465 1.00 1.43 C ATOM 311 C TRP A 36 0.888 6.930 -1.141 1.00 12.44 C ATOM 312 O TRP A 36 1.133 6.357 -2.202 1.00 43.25 O ATOM 313 CB TRP A 36 -1.588 6.931 -1.496 1.00 72.25 C ATOM 314 CG TRP A 36 -2.829 6.165 -1.149 1.00 24.12 C ATOM 315 CD1 TRP A 36 -3.762 6.499 -0.209 1.00 63.12 C ATOM 316 CD2 TRP A 36 -3.269 4.936 -1.735 1.00 74.55 C ATOM 317 NE1 TRP A 36 -4.756 5.551 -0.176 1.00 51.14 N ATOM 318 CE2 TRP A 36 -4.478 4.582 -1.104 1.00 2.13 C ATOM 319 CE3 TRP A 36 -2.762 4.100 -2.734 1.00 52.02 C ATOM 320 CZ2 TRP A 36 -5.183 3.429 -1.439 1.00 12.43 C ATOM 321 CZ3 TRP A 36 -3.463 2.956 -3.065 1.00 53.23 C ATOM 322 CH2 TRP A 36 -4.663 2.630 -2.420 1.00 34.41 C ATOM 0 H TRP A 36 -1.046 8.633 0.317 1.00 52.53 H new ATOM 0 HA TRP A 36 -0.525 5.777 -0.029 1.00 1.43 H new ATOM 0 HB2 TRP A 36 -1.837 7.988 -1.593 1.00 72.25 H new ATOM 0 HB3 TRP A 36 -1.225 6.599 -2.469 1.00 72.25 H new ATOM 0 HD1 TRP A 36 -3.724 7.379 0.416 1.00 63.12 H new ATOM 0 HE1 TRP A 36 -5.569 5.566 0.440 1.00 51.14 H new ATOM 0 HE3 TRP A 36 -1.839 4.344 -3.238 1.00 52.02 H new ATOM 0 HZ2 TRP A 36 -6.107 3.175 -0.942 1.00 12.43 H new ATOM 0 HZ3 TRP A 36 -3.079 2.302 -3.834 1.00 53.23 H new ATOM 0 HH2 TRP A 36 -5.188 1.730 -2.703 1.00 34.41 H new ATOM 333 N CYS A 37 1.767 7.709 -0.519 1.00 43.14 N ATOM 334 CA CYS A 37 3.101 7.941 -1.061 1.00 72.20 C ATOM 335 C CYS A 37 3.025 8.672 -2.398 1.00 63.24 C ATOM 336 O CYS A 37 3.996 8.704 -3.155 1.00 2.14 O ATOM 337 CB CYS A 37 3.842 6.613 -1.234 1.00 55.31 C ATOM 338 SG CYS A 37 3.738 5.510 0.212 1.00 5.31 S ATOM 0 H CYS A 37 1.580 8.190 0.361 1.00 43.14 H new ATOM 0 HA CYS A 37 3.649 8.566 -0.356 1.00 72.20 H new ATOM 0 HB2 CYS A 37 3.438 6.094 -2.103 1.00 55.31 H new ATOM 0 HB3 CYS A 37 4.891 6.819 -1.445 1.00 55.31 H new TER 343 CYS A 37