USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.438 (180deg=-0.438) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 THR OG1 : rot 87:sc= 1.28 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -140:sc= -0.496 USER MOD Single : A 30 ASN : amide:sc= 0.29 K(o=0.29,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.093 -4.210 -3.114 1.00 3.24 N ATOM 2 CA GLY A 1 4.384 -5.287 -2.546 1.00 32.52 C ATOM 3 C GLY A 1 4.824 -5.490 -1.118 1.00 24.21 C ATOM 4 O GLY A 1 4.380 -6.425 -0.435 1.00 70.42 O ATOM 0 H2 GLY A 1 4.787 -4.073 -4.098 1.00 3.24 H new ATOM 0 HA2 GLY A 1 3.313 -5.089 -2.582 1.00 32.52 H new ATOM 0 HA3 GLY A 1 4.559 -6.195 -3.123 1.00 32.52 H new ATOM 8 N LEU A 2 5.683 -4.584 -0.648 1.00 74.21 N ATOM 9 CA LEU A 2 6.186 -4.657 0.720 1.00 23.45 C ATOM 10 C LEU A 2 5.469 -3.606 1.565 1.00 32.41 C ATOM 11 O LEU A 2 5.575 -2.402 1.285 1.00 24.12 O ATOM 12 CB LEU A 2 7.702 -4.419 0.735 1.00 32.22 C ATOM 13 CG LEU A 2 8.415 -4.534 2.085 1.00 40.21 C ATOM 14 CD1 LEU A 2 8.292 -5.935 2.659 1.00 1.01 C ATOM 15 CD2 LEU A 2 9.873 -4.152 1.938 1.00 10.33 C ATOM 0 H LEU A 2 6.041 -3.798 -1.191 1.00 74.21 H new ATOM 0 HA LEU A 2 5.994 -5.646 1.135 1.00 23.45 H new ATOM 0 HB2 LEU A 2 8.162 -5.129 0.048 1.00 32.22 H new ATOM 0 HB3 LEU A 2 7.891 -3.422 0.337 1.00 32.22 H new ATOM 0 HG LEU A 2 7.934 -3.846 2.780 1.00 40.21 H new ATOM 0 HD11 LEU A 2 8.809 -5.982 3.617 1.00 1.01 H new ATOM 0 HD12 LEU A 2 7.239 -6.178 2.802 1.00 1.01 H new ATOM 0 HD13 LEU A 2 8.739 -6.651 1.970 1.00 1.01 H new ATOM 0 HD21 LEU A 2 10.371 -4.237 2.904 1.00 10.33 H new ATOM 0 HD22 LEU A 2 10.353 -4.819 1.222 1.00 10.33 H new ATOM 0 HD23 LEU A 2 9.946 -3.124 1.582 1.00 10.33 H new ATOM 27 N PRO A 3 4.693 -4.015 2.573 1.00 31.20 N ATOM 28 CA PRO A 3 3.933 -3.088 3.387 1.00 61.54 C ATOM 29 C PRO A 3 4.797 -2.389 4.425 1.00 34.34 C ATOM 30 O PRO A 3 4.823 -2.745 5.603 1.00 50.21 O ATOM 31 CB PRO A 3 2.861 -3.944 4.037 1.00 61.44 C ATOM 32 CG PRO A 3 3.420 -5.332 4.064 1.00 64.25 C ATOM 33 CD PRO A 3 4.509 -5.410 3.018 1.00 32.24 C ATOM 0 HA PRO A 3 3.513 -2.279 2.790 1.00 61.54 H new ATOM 0 HB2 PRO A 3 2.635 -3.592 5.044 1.00 61.44 H new ATOM 0 HB3 PRO A 3 1.931 -3.906 3.470 1.00 61.44 H new ATOM 0 HG2 PRO A 3 3.820 -5.564 5.051 1.00 64.25 H new ATOM 0 HG3 PRO A 3 2.638 -6.063 3.857 1.00 64.25 H new ATOM 0 HD2 PRO A 3 5.430 -5.819 3.433 1.00 32.24 H new ATOM 0 HD3 PRO A 3 4.218 -6.056 2.190 1.00 32.24 H new ATOM 41 N VAL A 4 5.545 -1.436 3.961 1.00 31.14 N ATOM 42 CA VAL A 4 6.432 -0.664 4.810 1.00 34.14 C ATOM 43 C VAL A 4 6.184 0.804 4.603 1.00 53.33 C ATOM 44 O VAL A 4 6.990 1.649 4.973 1.00 73.12 O ATOM 45 CB VAL A 4 7.928 -1.002 4.557 1.00 13.22 C ATOM 46 CG1 VAL A 4 8.266 -2.388 5.089 1.00 53.11 C ATOM 47 CG2 VAL A 4 8.255 -0.917 3.072 1.00 24.52 C ATOM 0 H VAL A 4 5.566 -1.162 2.979 1.00 31.14 H new ATOM 0 HA VAL A 4 6.215 -0.929 5.845 1.00 34.14 H new ATOM 0 HB VAL A 4 8.533 -0.269 5.090 1.00 13.22 H new ATOM 0 HG11 VAL A 4 9.318 -2.603 4.901 1.00 53.11 H new ATOM 0 HG12 VAL A 4 8.074 -2.423 6.161 1.00 53.11 H new ATOM 0 HG13 VAL A 4 7.648 -3.132 4.586 1.00 53.11 H new ATOM 0 HG21 VAL A 4 9.307 -1.157 2.917 1.00 24.52 H new ATOM 0 HG22 VAL A 4 7.636 -1.626 2.522 1.00 24.52 H new ATOM 0 HG23 VAL A 4 8.057 0.093 2.713 1.00 24.52 H new ATOM 57 N CYS A 5 5.035 1.104 4.045 1.00 3.52 N ATOM 58 CA CYS A 5 4.668 2.464 3.786 1.00 42.33 C ATOM 59 C CYS A 5 3.986 3.048 4.988 1.00 1.11 C ATOM 60 O CYS A 5 3.992 4.247 5.211 1.00 15.20 O ATOM 61 CB CYS A 5 3.788 2.529 2.565 1.00 71.33 C ATOM 62 SG CYS A 5 4.585 1.823 1.088 1.00 40.24 S ATOM 0 H CYS A 5 4.338 0.415 3.762 1.00 3.52 H new ATOM 0 HA CYS A 5 5.563 3.055 3.590 1.00 42.33 H new ATOM 0 HB2 CYS A 5 2.859 1.994 2.763 1.00 71.33 H new ATOM 0 HB3 CYS A 5 3.522 3.568 2.368 1.00 71.33 H new ATOM 67 N GLY A 6 3.387 2.174 5.752 1.00 3.10 N ATOM 68 CA GLY A 6 2.740 2.545 6.982 1.00 51.21 C ATOM 69 C GLY A 6 1.403 3.202 6.783 1.00 41.11 C ATOM 70 O GLY A 6 0.731 3.567 7.754 1.00 53.42 O ATOM 0 H GLY A 6 3.334 1.178 5.537 1.00 3.10 H new ATOM 0 HA2 GLY A 6 2.610 1.655 7.598 1.00 51.21 H new ATOM 0 HA3 GLY A 6 3.390 3.223 7.535 1.00 51.21 H new ATOM 74 N GLU A 7 1.012 3.367 5.547 1.00 32.13 N ATOM 75 CA GLU A 7 -0.267 3.962 5.265 1.00 3.32 C ATOM 76 C GLU A 7 -1.193 2.942 4.637 1.00 5.34 C ATOM 77 O GLU A 7 -0.778 1.819 4.297 1.00 20.30 O ATOM 78 CB GLU A 7 -0.156 5.212 4.383 1.00 72.14 C ATOM 79 CG GLU A 7 0.270 4.944 2.965 1.00 32.24 C ATOM 80 CD GLU A 7 0.247 6.188 2.115 1.00 2.52 C ATOM 81 OE1 GLU A 7 1.248 6.906 2.045 1.00 44.34 O ATOM 82 OE2 GLU A 7 -0.781 6.481 1.516 1.00 41.44 O ATOM 0 H GLU A 7 1.555 3.100 4.726 1.00 32.13 H new ATOM 0 HA GLU A 7 -0.686 4.289 6.217 1.00 3.32 H new ATOM 0 HB2 GLU A 7 -1.122 5.717 4.369 1.00 72.14 H new ATOM 0 HB3 GLU A 7 0.557 5.900 4.839 1.00 72.14 H new ATOM 0 HG2 GLU A 7 1.276 4.524 2.964 1.00 32.24 H new ATOM 0 HG3 GLU A 7 -0.388 4.195 2.526 1.00 32.24 H new ATOM 89 N THR A 8 -2.394 3.352 4.429 1.00 42.03 N ATOM 90 CA THR A 8 -3.431 2.499 3.953 1.00 72.01 C ATOM 91 C THR A 8 -4.116 3.108 2.751 1.00 73.52 C ATOM 92 O THR A 8 -4.125 4.329 2.581 1.00 5.43 O ATOM 93 CB THR A 8 -4.465 2.238 5.065 1.00 64.34 C ATOM 94 OG1 THR A 8 -4.757 3.461 5.789 1.00 60.40 O ATOM 95 CG2 THR A 8 -4.002 1.155 6.024 1.00 33.31 C ATOM 0 H THR A 8 -2.693 4.314 4.588 1.00 42.03 H new ATOM 0 HA THR A 8 -2.980 1.552 3.656 1.00 72.01 H new ATOM 0 HB THR A 8 -5.377 1.886 4.584 1.00 64.34 H new ATOM 0 HG1 THR A 8 -5.417 3.277 6.490 1.00 60.40 H new ATOM 0 HG21 THR A 8 -4.759 1.002 6.793 1.00 33.31 H new ATOM 0 HG22 THR A 8 -3.848 0.225 5.476 1.00 33.31 H new ATOM 0 HG23 THR A 8 -3.066 1.460 6.492 1.00 33.31 H new ATOM 103 N CYS A 9 -4.684 2.290 1.943 1.00 20.22 N ATOM 104 CA CYS A 9 -5.376 2.721 0.781 1.00 2.14 C ATOM 105 C CYS A 9 -6.737 2.083 0.738 1.00 33.12 C ATOM 106 O CYS A 9 -6.896 1.002 0.240 1.00 45.33 O ATOM 107 CB CYS A 9 -4.578 2.377 -0.475 1.00 74.13 C ATOM 108 SG CYS A 9 -4.007 0.640 -0.546 1.00 2.23 S ATOM 0 H CYS A 9 -4.682 1.278 2.073 1.00 20.22 H new ATOM 0 HA CYS A 9 -5.495 3.804 0.818 1.00 2.14 H new ATOM 0 HB2 CYS A 9 -5.194 2.582 -1.351 1.00 74.13 H new ATOM 0 HB3 CYS A 9 -3.711 3.036 -0.533 1.00 74.13 H new ATOM 113 N VAL A 10 -7.712 2.720 1.318 1.00 32.05 N ATOM 114 CA VAL A 10 -9.052 2.170 1.288 1.00 71.31 C ATOM 115 C VAL A 10 -9.684 2.494 -0.063 1.00 73.23 C ATOM 116 O VAL A 10 -10.459 1.714 -0.617 1.00 22.33 O ATOM 117 CB VAL A 10 -9.915 2.703 2.452 1.00 53.04 C ATOM 118 CG1 VAL A 10 -11.300 2.077 2.445 1.00 32.30 C ATOM 119 CG2 VAL A 10 -9.231 2.441 3.780 1.00 2.31 C ATOM 0 H VAL A 10 -7.617 3.607 1.812 1.00 32.05 H new ATOM 0 HA VAL A 10 -8.996 1.089 1.416 1.00 71.31 H new ATOM 0 HB VAL A 10 -10.029 3.779 2.317 1.00 53.04 H new ATOM 0 HG11 VAL A 10 -11.883 2.473 3.277 1.00 32.30 H new ATOM 0 HG12 VAL A 10 -11.801 2.313 1.506 1.00 32.30 H new ATOM 0 HG13 VAL A 10 -11.211 0.995 2.547 1.00 32.30 H new ATOM 0 HG21 VAL A 10 -9.852 2.823 4.591 1.00 2.31 H new ATOM 0 HG22 VAL A 10 -9.085 1.369 3.909 1.00 2.31 H new ATOM 0 HG23 VAL A 10 -8.264 2.943 3.796 1.00 2.31 H new ATOM 129 N GLY A 11 -9.290 3.621 -0.615 1.00 34.54 N ATOM 130 CA GLY A 11 -9.765 4.013 -1.915 1.00 64.22 C ATOM 131 C GLY A 11 -8.854 3.497 -3.014 1.00 52.33 C ATOM 132 O GLY A 11 -9.195 3.542 -4.196 1.00 20.40 O ATOM 0 H GLY A 11 -8.642 4.279 -0.181 1.00 34.54 H new ATOM 0 HA2 GLY A 11 -10.774 3.630 -2.066 1.00 64.22 H new ATOM 0 HA3 GLY A 11 -9.825 5.100 -1.970 1.00 64.22 H new ATOM 136 N GLY A 12 -7.683 3.015 -2.626 1.00 34.34 N ATOM 137 CA GLY A 12 -6.768 2.452 -3.589 1.00 1.30 C ATOM 138 C GLY A 12 -5.775 3.462 -4.104 1.00 3.44 C ATOM 139 O GLY A 12 -5.175 3.277 -5.159 1.00 63.34 O ATOM 0 H GLY A 12 -7.353 3.005 -1.661 1.00 34.34 H new ATOM 0 HA2 GLY A 12 -6.231 1.621 -3.132 1.00 1.30 H new ATOM 0 HA3 GLY A 12 -7.334 2.044 -4.427 1.00 1.30 H new ATOM 143 N THR A 13 -5.603 4.526 -3.377 1.00 22.41 N ATOM 144 CA THR A 13 -4.686 5.562 -3.760 1.00 11.03 C ATOM 145 C THR A 13 -3.880 5.993 -2.537 1.00 12.33 C ATOM 146 O THR A 13 -4.443 6.437 -1.517 1.00 61.30 O ATOM 147 CB THR A 13 -5.443 6.762 -4.341 1.00 1.22 C ATOM 148 OG1 THR A 13 -6.370 6.299 -5.349 1.00 52.43 O ATOM 149 CG2 THR A 13 -4.482 7.759 -4.976 1.00 33.30 C ATOM 0 H THR A 13 -6.094 4.702 -2.501 1.00 22.41 H new ATOM 0 HA THR A 13 -4.013 5.180 -4.527 1.00 11.03 H new ATOM 0 HB THR A 13 -5.976 7.257 -3.530 1.00 1.22 H new ATOM 0 HG1 THR A 13 -6.857 7.064 -5.722 1.00 52.43 H new ATOM 0 HG21 THR A 13 -5.045 8.600 -5.380 1.00 33.30 H new ATOM 0 HG22 THR A 13 -3.782 8.120 -4.223 1.00 33.30 H new ATOM 0 HG23 THR A 13 -3.931 7.271 -5.780 1.00 33.30 H new ATOM 157 N CYS A 14 -2.609 5.834 -2.633 1.00 62.33 N ATOM 158 CA CYS A 14 -1.686 6.122 -1.554 1.00 4.14 C ATOM 159 C CYS A 14 -1.035 7.489 -1.743 1.00 23.45 C ATOM 160 O CYS A 14 -1.146 8.097 -2.818 1.00 65.55 O ATOM 161 CB CYS A 14 -0.630 5.026 -1.500 1.00 0.43 C ATOM 162 SG CYS A 14 -1.344 3.356 -1.387 1.00 41.45 S ATOM 0 H CYS A 14 -2.154 5.492 -3.479 1.00 62.33 H new ATOM 0 HA CYS A 14 -2.233 6.148 -0.611 1.00 4.14 H new ATOM 0 HB2 CYS A 14 -0.004 5.088 -2.390 1.00 0.43 H new ATOM 0 HB3 CYS A 14 0.019 5.197 -0.641 1.00 0.43 H new ATOM 167 N ASN A 15 -0.376 7.972 -0.708 1.00 13.21 N ATOM 168 CA ASN A 15 0.262 9.282 -0.724 1.00 32.34 C ATOM 169 C ASN A 15 1.765 9.176 -0.883 1.00 73.43 C ATOM 170 O ASN A 15 2.344 9.894 -1.700 1.00 62.30 O ATOM 171 CB ASN A 15 -0.048 10.069 0.558 1.00 53.33 C ATOM 172 CG ASN A 15 -1.519 10.365 0.745 1.00 52.32 C ATOM 173 OD1 ASN A 15 -2.036 11.390 0.267 1.00 71.03 O ATOM 174 ND2 ASN A 15 -2.206 9.506 1.445 1.00 63.10 N ATOM 0 H ASN A 15 -0.265 7.469 0.172 1.00 13.21 H new ATOM 0 HA ASN A 15 -0.147 9.812 -1.584 1.00 32.34 H new ATOM 0 HB2 ASN A 15 0.313 9.504 1.418 1.00 53.33 H new ATOM 0 HB3 ASN A 15 0.504 11.009 0.540 1.00 53.33 H new ATOM 0 HD21 ASN A 15 -3.199 9.665 1.615 1.00 63.10 H new ATOM 0 HD22 ASN A 15 -1.750 8.675 1.823 1.00 63.10 H new ATOM 181 N THR A 16 2.393 8.320 -0.066 1.00 5.45 N ATOM 182 CA THR A 16 3.847 8.117 -0.080 1.00 33.12 C ATOM 183 C THR A 16 4.407 7.824 -1.498 1.00 2.53 C ATOM 184 O THR A 16 4.084 6.776 -2.112 1.00 15.20 O ATOM 185 CB THR A 16 4.265 6.979 0.888 1.00 42.53 C ATOM 186 OG1 THR A 16 3.774 7.268 2.205 1.00 44.30 O ATOM 187 CG2 THR A 16 5.782 6.844 0.951 1.00 11.52 C ATOM 0 H THR A 16 1.906 7.748 0.624 1.00 5.45 H new ATOM 0 HA THR A 16 4.280 9.059 0.256 1.00 33.12 H new ATOM 0 HB THR A 16 3.842 6.045 0.518 1.00 42.53 H new ATOM 0 HG1 THR A 16 2.859 6.929 2.295 1.00 44.30 H new ATOM 0 HG21 THR A 16 6.048 6.039 1.637 1.00 11.52 H new ATOM 0 HG22 THR A 16 6.169 6.617 -0.042 1.00 11.52 H new ATOM 0 HG23 THR A 16 6.216 7.779 1.304 1.00 11.52 H new ATOM 195 N PRO A 17 5.234 8.750 -2.039 1.00 42.33 N ATOM 196 CA PRO A 17 5.905 8.560 -3.316 1.00 42.32 C ATOM 197 C PRO A 17 6.848 7.377 -3.223 1.00 3.52 C ATOM 198 O PRO A 17 7.804 7.392 -2.431 1.00 40.55 O ATOM 199 CB PRO A 17 6.704 9.856 -3.518 1.00 22.51 C ATOM 200 CG PRO A 17 6.061 10.842 -2.616 1.00 23.11 C ATOM 201 CD PRO A 17 5.560 10.057 -1.448 1.00 64.43 C ATOM 0 HA PRO A 17 5.214 8.363 -4.135 1.00 42.32 H new ATOM 0 HB2 PRO A 17 7.755 9.716 -3.266 1.00 22.51 H new ATOM 0 HB3 PRO A 17 6.666 10.186 -4.556 1.00 22.51 H new ATOM 0 HG2 PRO A 17 6.773 11.604 -2.299 1.00 23.11 H new ATOM 0 HG3 PRO A 17 5.244 11.358 -3.120 1.00 23.11 H new ATOM 0 HD2 PRO A 17 6.316 9.969 -0.667 1.00 64.43 H new ATOM 0 HD3 PRO A 17 4.686 10.523 -0.994 1.00 64.43 H new ATOM 209 N GLY A 18 6.568 6.360 -3.979 1.00 73.54 N ATOM 210 CA GLY A 18 7.351 5.158 -3.920 1.00 3.20 C ATOM 211 C GLY A 18 6.504 3.985 -3.519 1.00 54.33 C ATOM 212 O GLY A 18 6.933 2.830 -3.591 1.00 1.00 O ATOM 0 H GLY A 18 5.799 6.336 -4.649 1.00 73.54 H new ATOM 0 HA2 GLY A 18 7.806 4.968 -4.892 1.00 3.20 H new ATOM 0 HA3 GLY A 18 8.165 5.284 -3.206 1.00 3.20 H new ATOM 216 N CYS A 19 5.298 4.274 -3.094 1.00 54.24 N ATOM 217 CA CYS A 19 4.358 3.242 -2.744 1.00 10.44 C ATOM 218 C CYS A 19 3.207 3.228 -3.709 1.00 21.25 C ATOM 219 O CYS A 19 2.974 4.200 -4.449 1.00 61.31 O ATOM 220 CB CYS A 19 3.815 3.430 -1.342 1.00 1.32 C ATOM 221 SG CYS A 19 5.078 3.436 -0.037 1.00 62.30 S ATOM 0 H CYS A 19 4.944 5.224 -2.982 1.00 54.24 H new ATOM 0 HA CYS A 19 4.895 2.295 -2.789 1.00 10.44 H new ATOM 0 HB2 CYS A 19 3.266 4.371 -1.302 1.00 1.32 H new ATOM 0 HB3 CYS A 19 3.100 2.634 -1.134 1.00 1.32 H new ATOM 226 N THR A 20 2.511 2.145 -3.704 1.00 25.00 N ATOM 227 CA THR A 20 1.359 1.915 -4.502 1.00 14.33 C ATOM 228 C THR A 20 0.386 1.060 -3.703 1.00 61.32 C ATOM 229 O THR A 20 0.786 0.409 -2.716 1.00 71.31 O ATOM 230 CB THR A 20 1.755 1.170 -5.786 1.00 32.53 C ATOM 231 OG1 THR A 20 2.778 0.202 -5.486 1.00 33.25 O ATOM 232 CG2 THR A 20 2.217 2.113 -6.882 1.00 43.14 C ATOM 0 H THR A 20 2.745 1.351 -3.108 1.00 25.00 H new ATOM 0 HA THR A 20 0.898 2.865 -4.772 1.00 14.33 H new ATOM 0 HB THR A 20 0.868 0.661 -6.163 1.00 32.53 H new ATOM 0 HG1 THR A 20 3.029 -0.274 -6.305 1.00 33.25 H new ATOM 0 HG21 THR A 20 2.485 1.537 -7.768 1.00 43.14 H new ATOM 0 HG22 THR A 20 1.412 2.806 -7.129 1.00 43.14 H new ATOM 0 HG23 THR A 20 3.085 2.674 -6.537 1.00 43.14 H new ATOM 240 N CYS A 21 -0.858 1.056 -4.089 1.00 14.04 N ATOM 241 CA CYS A 21 -1.832 0.238 -3.428 1.00 42.20 C ATOM 242 C CYS A 21 -1.914 -1.090 -4.149 1.00 5.31 C ATOM 243 O CYS A 21 -2.704 -1.261 -5.081 1.00 45.54 O ATOM 244 CB CYS A 21 -3.197 0.916 -3.409 1.00 41.04 C ATOM 245 SG CYS A 21 -4.449 0.050 -2.426 1.00 41.11 S ATOM 0 H CYS A 21 -1.222 1.613 -4.862 1.00 14.04 H new ATOM 0 HA CYS A 21 -1.529 0.084 -2.392 1.00 42.20 H new ATOM 0 HB2 CYS A 21 -3.082 1.927 -3.019 1.00 41.04 H new ATOM 0 HB3 CYS A 21 -3.557 1.009 -4.434 1.00 41.04 H new ATOM 250 N SER A 22 -1.042 -1.989 -3.785 1.00 45.43 N ATOM 251 CA SER A 22 -1.002 -3.275 -4.423 1.00 70.31 C ATOM 252 C SER A 22 -1.636 -4.326 -3.523 1.00 52.50 C ATOM 253 O SER A 22 -2.236 -5.276 -4.001 1.00 4.15 O ATOM 254 CB SER A 22 0.443 -3.647 -4.799 1.00 31.14 C ATOM 255 OG SER A 22 0.509 -4.834 -5.580 1.00 1.34 O ATOM 0 H SER A 22 -0.349 -1.854 -3.049 1.00 45.43 H new ATOM 0 HA SER A 22 -1.579 -3.232 -5.347 1.00 70.31 H new ATOM 0 HB2 SER A 22 0.895 -2.824 -5.353 1.00 31.14 H new ATOM 0 HB3 SER A 22 1.030 -3.780 -3.890 1.00 31.14 H new ATOM 0 HG SER A 22 1.444 -5.031 -5.797 1.00 1.34 H new ATOM 261 N TRP A 23 -1.524 -4.139 -2.228 1.00 33.44 N ATOM 262 CA TRP A 23 -2.105 -5.066 -1.283 1.00 3.14 C ATOM 263 C TRP A 23 -3.228 -4.398 -0.544 1.00 44.42 C ATOM 264 O TRP A 23 -3.156 -4.183 0.667 1.00 12.31 O ATOM 265 CB TRP A 23 -1.056 -5.625 -0.313 1.00 21.42 C ATOM 266 CG TRP A 23 -0.098 -6.595 -0.941 1.00 42.41 C ATOM 267 CD1 TRP A 23 0.856 -6.329 -1.876 1.00 33.13 C ATOM 268 CD2 TRP A 23 0.013 -7.987 -0.648 1.00 14.11 C ATOM 269 NE1 TRP A 23 1.535 -7.477 -2.194 1.00 63.25 N ATOM 270 CE2 TRP A 23 1.040 -8.507 -1.453 1.00 1.41 C ATOM 271 CE3 TRP A 23 -0.663 -8.844 0.215 1.00 51.45 C ATOM 272 CZ2 TRP A 23 1.407 -9.844 -1.414 1.00 74.13 C ATOM 273 CZ3 TRP A 23 -0.299 -10.170 0.252 1.00 21.21 C ATOM 274 CH2 TRP A 23 0.728 -10.657 -0.557 1.00 31.02 C ATOM 0 H TRP A 23 -1.035 -3.351 -1.804 1.00 33.44 H new ATOM 0 HA TRP A 23 -2.503 -5.916 -1.837 1.00 3.14 H new ATOM 0 HB2 TRP A 23 -0.491 -4.796 0.112 1.00 21.42 H new ATOM 0 HB3 TRP A 23 -1.567 -6.119 0.513 1.00 21.42 H new ATOM 0 HD1 TRP A 23 1.049 -5.357 -2.304 1.00 33.13 H new ATOM 0 HE1 TRP A 23 2.290 -7.548 -2.876 1.00 63.25 H new ATOM 0 HE3 TRP A 23 -1.459 -8.475 0.844 1.00 51.45 H new ATOM 0 HZ2 TRP A 23 2.201 -10.226 -2.039 1.00 74.13 H new ATOM 0 HZ3 TRP A 23 -0.816 -10.845 0.918 1.00 21.21 H new ATOM 0 HH2 TRP A 23 0.991 -11.703 -0.503 1.00 31.02 H new ATOM 285 N TRP A 24 -4.257 -4.061 -1.298 1.00 72.44 N ATOM 286 CA TRP A 24 -5.424 -3.336 -0.809 1.00 70.03 C ATOM 287 C TRP A 24 -6.021 -4.043 0.426 1.00 61.04 C ATOM 288 O TRP A 24 -6.182 -5.280 0.422 1.00 15.04 O ATOM 289 CB TRP A 24 -6.468 -3.229 -1.943 1.00 72.11 C ATOM 290 CG TRP A 24 -7.671 -2.407 -1.596 1.00 12.24 C ATOM 291 CD1 TRP A 24 -7.802 -1.059 -1.730 1.00 0.24 C ATOM 292 CD2 TRP A 24 -8.911 -2.877 -1.054 1.00 71.40 C ATOM 293 NE1 TRP A 24 -9.049 -0.663 -1.290 1.00 62.03 N ATOM 294 CE2 TRP A 24 -9.741 -1.760 -0.875 1.00 35.12 C ATOM 295 CE3 TRP A 24 -9.393 -4.136 -0.700 1.00 31.12 C ATOM 296 CZ2 TRP A 24 -11.023 -1.864 -0.358 1.00 60.24 C ATOM 297 CZ3 TRP A 24 -10.665 -4.237 -0.187 1.00 23.41 C ATOM 298 CH2 TRP A 24 -11.465 -3.109 -0.020 1.00 44.54 C ATOM 0 H TRP A 24 -4.310 -4.287 -2.291 1.00 72.44 H new ATOM 0 HA TRP A 24 -5.127 -2.332 -0.504 1.00 70.03 H new ATOM 0 HB2 TRP A 24 -5.989 -2.798 -2.823 1.00 72.11 H new ATOM 0 HB3 TRP A 24 -6.794 -4.232 -2.217 1.00 72.11 H new ATOM 0 HD1 TRP A 24 -7.043 -0.398 -2.122 1.00 0.24 H new ATOM 0 HE1 TRP A 24 -9.396 0.296 -1.278 1.00 62.03 H new ATOM 0 HE3 TRP A 24 -8.779 -5.016 -0.826 1.00 31.12 H new ATOM 0 HZ2 TRP A 24 -11.648 -0.993 -0.228 1.00 60.24 H new ATOM 0 HZ3 TRP A 24 -11.050 -5.207 0.091 1.00 23.41 H new ATOM 0 HH2 TRP A 24 -12.459 -3.223 0.387 1.00 44.54 H new ATOM 309 N PRO A 25 -6.379 -3.295 1.491 1.00 72.04 N ATOM 310 CA PRO A 25 -6.307 -1.830 1.557 1.00 75.45 C ATOM 311 C PRO A 25 -5.025 -1.279 2.230 1.00 44.20 C ATOM 312 O PRO A 25 -5.060 -0.226 2.863 1.00 63.42 O ATOM 313 CB PRO A 25 -7.540 -1.493 2.434 1.00 61.43 C ATOM 314 CG PRO A 25 -7.993 -2.799 3.037 1.00 71.54 C ATOM 315 CD PRO A 25 -6.934 -3.814 2.720 1.00 42.14 C ATOM 0 HA PRO A 25 -6.289 -1.387 0.561 1.00 75.45 H new ATOM 0 HB2 PRO A 25 -7.281 -0.774 3.211 1.00 61.43 H new ATOM 0 HB3 PRO A 25 -8.333 -1.044 1.836 1.00 61.43 H new ATOM 0 HG2 PRO A 25 -8.125 -2.702 4.115 1.00 71.54 H new ATOM 0 HG3 PRO A 25 -8.955 -3.102 2.624 1.00 71.54 H new ATOM 0 HD2 PRO A 25 -6.185 -3.882 3.509 1.00 42.14 H new ATOM 0 HD3 PRO A 25 -7.352 -4.812 2.590 1.00 42.14 H new ATOM 323 N VAL A 26 -3.913 -1.950 2.077 1.00 41.04 N ATOM 324 CA VAL A 26 -2.650 -1.476 2.636 1.00 32.30 C ATOM 325 C VAL A 26 -1.731 -1.058 1.493 1.00 4.55 C ATOM 326 O VAL A 26 -1.730 -1.686 0.427 1.00 3.44 O ATOM 327 CB VAL A 26 -1.947 -2.580 3.497 1.00 63.12 C ATOM 328 CG1 VAL A 26 -0.614 -2.088 4.074 1.00 21.31 C ATOM 329 CG2 VAL A 26 -2.858 -3.042 4.618 1.00 50.11 C ATOM 0 H VAL A 26 -3.845 -2.832 1.569 1.00 41.04 H new ATOM 0 HA VAL A 26 -2.859 -0.629 3.290 1.00 32.30 H new ATOM 0 HB VAL A 26 -1.737 -3.421 2.837 1.00 63.12 H new ATOM 0 HG11 VAL A 26 -0.158 -2.882 4.665 1.00 21.31 H new ATOM 0 HG12 VAL A 26 0.055 -1.812 3.259 1.00 21.31 H new ATOM 0 HG13 VAL A 26 -0.791 -1.220 4.709 1.00 21.31 H new ATOM 0 HG21 VAL A 26 -2.352 -3.809 5.205 1.00 50.11 H new ATOM 0 HG22 VAL A 26 -3.103 -2.196 5.260 1.00 50.11 H new ATOM 0 HG23 VAL A 26 -3.775 -3.454 4.196 1.00 50.11 H new ATOM 339 N CYS A 27 -0.957 -0.018 1.692 1.00 33.10 N ATOM 340 CA CYS A 27 -0.065 0.393 0.672 1.00 3.23 C ATOM 341 C CYS A 27 1.230 -0.329 0.828 1.00 43.31 C ATOM 342 O CYS A 27 1.717 -0.591 1.947 1.00 72.42 O ATOM 343 CB CYS A 27 0.199 1.862 0.708 1.00 44.15 C ATOM 344 SG CYS A 27 -1.275 2.912 0.588 1.00 71.25 S ATOM 0 H CYS A 27 -0.937 0.543 2.544 1.00 33.10 H new ATOM 0 HA CYS A 27 -0.533 0.157 -0.284 1.00 3.23 H new ATOM 0 HB2 CYS A 27 0.720 2.099 1.635 1.00 44.15 H new ATOM 0 HB3 CYS A 27 0.873 2.114 -0.110 1.00 44.15 H new ATOM 349 N THR A 28 1.793 -0.599 -0.260 1.00 22.43 N ATOM 350 CA THR A 28 2.964 -1.372 -0.354 1.00 22.51 C ATOM 351 C THR A 28 3.993 -0.674 -1.188 1.00 12.53 C ATOM 352 O THR A 28 3.671 0.280 -1.898 1.00 12.24 O ATOM 353 CB THR A 28 2.634 -2.744 -0.936 1.00 24.32 C ATOM 354 OG1 THR A 28 1.602 -2.636 -1.938 1.00 64.44 O ATOM 355 CG2 THR A 28 2.226 -3.703 0.146 1.00 71.10 C ATOM 0 H THR A 28 1.443 -0.277 -1.162 1.00 22.43 H new ATOM 0 HA THR A 28 3.379 -1.506 0.645 1.00 22.51 H new ATOM 0 HB THR A 28 3.534 -3.135 -1.411 1.00 24.32 H new ATOM 0 HG1 THR A 28 0.982 -3.390 -1.851 1.00 64.44 H new ATOM 0 HG21 THR A 28 1.996 -4.673 -0.295 1.00 71.10 H new ATOM 0 HG22 THR A 28 3.041 -3.813 0.861 1.00 71.10 H new ATOM 0 HG23 THR A 28 1.344 -3.319 0.659 1.00 71.10 H new ATOM 363 N ARG A 29 5.215 -1.128 -1.110 1.00 12.21 N ATOM 364 CA ARG A 29 6.259 -0.499 -1.846 1.00 60.13 C ATOM 365 C ARG A 29 6.336 -1.129 -3.228 1.00 54.12 C ATOM 366 O ARG A 29 6.009 -0.504 -4.231 1.00 0.23 O ATOM 367 CB ARG A 29 7.599 -0.639 -1.120 1.00 24.44 C ATOM 368 CG ARG A 29 8.580 0.441 -1.495 1.00 5.22 C ATOM 369 CD ARG A 29 8.289 1.705 -0.702 1.00 11.42 C ATOM 370 NE ARG A 29 8.911 1.646 0.635 1.00 73.12 N ATOM 371 CZ ARG A 29 8.670 2.479 1.665 1.00 70.45 C ATOM 372 NH1 ARG A 29 7.743 3.422 1.576 1.00 14.23 N ATOM 373 NH2 ARG A 29 9.366 2.350 2.782 1.00 70.32 N ATOM 0 H ARG A 29 5.503 -1.927 -0.545 1.00 12.21 H new ATOM 0 HA ARG A 29 6.042 0.565 -1.939 1.00 60.13 H new ATOM 0 HB2 ARG A 29 7.429 -0.612 -0.044 1.00 24.44 H new ATOM 0 HB3 ARG A 29 8.032 -1.613 -1.350 1.00 24.44 H new ATOM 0 HG2 ARG A 29 9.598 0.104 -1.298 1.00 5.22 H new ATOM 0 HG3 ARG A 29 8.514 0.649 -2.563 1.00 5.22 H new ATOM 0 HD2 ARG A 29 8.665 2.573 -1.244 1.00 11.42 H new ATOM 0 HD3 ARG A 29 7.212 1.835 -0.600 1.00 11.42 H new ATOM 0 HE ARG A 29 9.590 0.901 0.794 1.00 73.12 H new ATOM 0 HH11 ARG A 29 7.200 3.524 0.718 1.00 14.23 H new ATOM 0 HH12 ARG A 29 7.572 4.045 2.365 1.00 14.23 H new ATOM 0 HH21 ARG A 29 10.078 1.624 2.858 1.00 70.32 H new ATOM 0 HH22 ARG A 29 9.190 2.976 3.568 1.00 70.32 H new ATOM 387 N ASN A 30 6.729 -2.368 -3.247 1.00 51.44 N ATOM 388 CA ASN A 30 6.802 -3.187 -4.408 1.00 62.42 C ATOM 389 C ASN A 30 5.962 -4.399 -4.111 1.00 11.43 C ATOM 390 O ASN A 30 6.052 -5.445 -4.745 1.00 51.02 O ATOM 391 CB ASN A 30 8.227 -3.652 -4.593 1.00 44.01 C ATOM 392 CG ASN A 30 8.723 -4.478 -3.418 1.00 51.14 C ATOM 393 OD1 ASN A 30 8.415 -4.198 -2.257 1.00 33.21 O ATOM 394 ND2 ASN A 30 9.398 -5.522 -3.700 1.00 64.33 N ATOM 0 H ASN A 30 7.023 -2.857 -2.401 1.00 51.44 H new ATOM 0 HA ASN A 30 6.469 -2.651 -5.297 1.00 62.42 H new ATOM 0 HB2 ASN A 30 8.298 -4.244 -5.506 1.00 44.01 H new ATOM 0 HB3 ASN A 30 8.875 -2.785 -4.724 1.00 44.01 H new ATOM 0 HD21 ASN A 30 9.698 -6.152 -2.956 1.00 64.33 H new ATOM 0 HD22 ASN A 30 9.638 -5.728 -4.670 1.00 64.33 H new