USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 248 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 5 GLN : amide:sc= -0.0627 X(o=-0.063,f=-0.12) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot -29:sc= 0.559 USER MOD Single : A 15 SER OG : rot 180:sc= -0.159 USER MOD Single : A 18 LYS NZ :NH3+ 135:sc= -2.97 (180deg=-5.89!) USER MOD Single : A 19 LYS NZ :NH3+ 154:sc= -0.16 (180deg=-0.747) USER MOD Single : A 23 LYS NZ :NH3+ 163:sc= -0.0202 (180deg=-0.39) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0318 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -160:sc= -0.511 USER MOD Single : A 30 ASN : amide:sc= -3.92 K(o=-3.9,f=-7.5!) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.593 -4.754 8.233 1.00 1.00 N ATOM 20 CA VAL A 2 3.862 -3.343 8.628 1.00 1.00 C ATOM 21 C VAL A 2 5.348 -3.081 8.385 1.00 1.00 C ATOM 22 O VAL A 2 6.194 -3.686 9.010 1.00 1.00 O ATOM 23 CB VAL A 2 3.446 -3.186 10.121 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.113 -4.229 11.056 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.766 -1.763 10.643 1.00 1.00 C ATOM 0 HA VAL A 2 3.295 -2.613 8.050 1.00 1.00 H new ATOM 0 HB VAL A 2 2.370 -3.359 10.143 1.00 1.00 H new ATOM 0 HG11 VAL A 2 3.781 -4.064 12.081 1.00 1.00 H new ATOM 0 HG12 VAL A 2 3.831 -5.233 10.741 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.197 -4.123 11.004 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.465 -1.682 11.688 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.837 -1.577 10.558 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.222 -1.027 10.051 1.00 1.00 H new ATOM 35 N ILE A 3 5.617 -2.186 7.464 1.00 1.00 N ATOM 36 CA ILE A 3 7.046 -1.865 7.144 1.00 1.00 C ATOM 37 C ILE A 3 7.385 -0.388 6.967 1.00 1.00 C ATOM 38 O ILE A 3 6.538 0.468 6.826 1.00 1.00 O ATOM 39 CB ILE A 3 7.478 -2.622 5.839 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.731 -2.087 4.586 1.00 1.00 C ATOM 41 CG2 ILE A 3 7.113 -4.092 6.020 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.320 -2.700 3.294 1.00 1.00 C ATOM 0 H ILE A 3 4.920 -1.670 6.926 1.00 1.00 H new ATOM 0 HA ILE A 3 7.594 -2.192 8.027 1.00 1.00 H new ATOM 0 HB ILE A 3 8.547 -2.475 5.685 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.671 -2.329 4.658 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.808 -1.000 4.547 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.400 -4.650 5.129 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.640 -4.494 6.885 1.00 1.00 H new ATOM 0 HG23 ILE A 3 6.038 -4.184 6.175 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.782 -2.312 2.429 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.375 -2.436 3.214 1.00 1.00 H new ATOM 0 HD13 ILE A 3 7.219 -3.785 3.327 1.00 1.00 H new ATOM 54 N GLY A 4 8.679 -0.194 6.979 1.00 1.00 N ATOM 55 CA GLY A 4 9.286 1.144 6.821 1.00 1.00 C ATOM 56 C GLY A 4 8.814 1.799 5.527 1.00 1.00 C ATOM 57 O GLY A 4 8.456 2.960 5.562 1.00 1.00 O ATOM 0 H GLY A 4 9.359 -0.945 7.097 1.00 1.00 H new ATOM 0 HA2 GLY A 4 9.020 1.772 7.671 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.373 1.058 6.816 1.00 1.00 H new ATOM 61 N GLN A 5 8.840 1.026 4.451 1.00 1.00 N ATOM 62 CA GLN A 5 8.410 1.499 3.088 1.00 1.00 C ATOM 63 C GLN A 5 7.461 2.691 3.158 1.00 1.00 C ATOM 64 O GLN A 5 6.264 2.529 3.271 1.00 1.00 O ATOM 65 CB GLN A 5 7.728 0.339 2.303 1.00 1.00 C ATOM 66 CG GLN A 5 7.218 0.803 0.910 1.00 1.00 C ATOM 67 CD GLN A 5 8.342 1.489 0.121 1.00 1.00 C ATOM 68 OE1 GLN A 5 9.328 0.879 -0.239 1.00 1.00 O ATOM 69 NE2 GLN A 5 8.229 2.760 -0.146 1.00 1.00 N ATOM 0 H GLN A 5 9.153 0.055 4.468 1.00 1.00 H new ATOM 0 HA GLN A 5 9.311 1.822 2.567 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.437 -0.479 2.176 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.892 -0.051 2.884 1.00 1.00 H new ATOM 0 HG2 GLN A 5 6.845 -0.054 0.350 1.00 1.00 H new ATOM 0 HG3 GLN A 5 6.382 1.491 1.034 1.00 1.00 H new ATOM 0 HE21 GLN A 5 7.401 3.273 0.156 1.00 1.00 H new ATOM 0 HE22 GLN A 5 8.969 3.241 -0.657 1.00 1.00 H new ATOM 78 N ARG A 6 8.065 3.852 3.098 1.00 1.00 N ATOM 79 CA ARG A 6 7.291 5.121 3.156 1.00 1.00 C ATOM 80 C ARG A 6 5.979 5.089 2.364 1.00 1.00 C ATOM 81 O ARG A 6 5.844 4.392 1.376 1.00 1.00 O ATOM 82 CB ARG A 6 8.152 6.284 2.618 1.00 1.00 C ATOM 83 CG ARG A 6 8.547 6.027 1.140 1.00 1.00 C ATOM 84 CD ARG A 6 9.016 7.333 0.480 1.00 1.00 C ATOM 85 NE ARG A 6 7.862 8.290 0.505 1.00 1.00 N ATOM 86 CZ ARG A 6 7.255 8.613 -0.596 1.00 1.00 C ATOM 87 NH1 ARG A 6 6.307 7.836 -1.030 1.00 1.00 N ATOM 88 NH2 ARG A 6 7.620 9.694 -1.224 1.00 1.00 N ATOM 0 H ARG A 6 9.074 3.971 3.010 1.00 1.00 H new ATOM 0 HA ARG A 6 7.033 5.261 4.206 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.599 7.220 2.696 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.049 6.392 3.227 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.341 5.282 1.093 1.00 1.00 H new ATOM 0 HG3 ARG A 6 7.696 5.621 0.594 1.00 1.00 H new ATOM 0 HD2 ARG A 6 9.870 7.748 1.015 1.00 1.00 H new ATOM 0 HD3 ARG A 6 9.340 7.150 -0.544 1.00 1.00 H new ATOM 0 HE ARG A 6 7.553 8.689 1.391 1.00 1.00 H new ATOM 0 HH11 ARG A 6 6.057 6.996 -0.508 1.00 1.00 H new ATOM 0 HH12 ARG A 6 5.814 8.066 -1.893 1.00 1.00 H new ATOM 0 HH21 ARG A 6 8.372 10.272 -0.849 1.00 1.00 H new ATOM 0 HH22 ARG A 6 7.154 9.963 -2.091 1.00 1.00 H new ATOM 102 N CYS A 7 5.061 5.870 2.849 1.00 1.00 N ATOM 103 CA CYS A 7 3.732 5.976 2.213 1.00 1.00 C ATOM 104 C CYS A 7 3.496 7.400 1.711 1.00 1.00 C ATOM 105 O CYS A 7 3.993 8.357 2.272 1.00 1.00 O ATOM 106 CB CYS A 7 2.655 5.615 3.226 1.00 1.00 C ATOM 107 SG CYS A 7 0.985 6.145 2.776 1.00 1.00 S ATOM 0 H CYS A 7 5.183 6.451 3.679 1.00 1.00 H new ATOM 0 HA CYS A 7 3.691 5.290 1.367 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.653 4.534 3.364 1.00 1.00 H new ATOM 0 HB3 CYS A 7 2.916 6.059 4.187 1.00 1.00 H new ATOM 112 N TYR A 8 2.729 7.471 0.657 1.00 1.00 N ATOM 113 CA TYR A 8 2.368 8.765 0.014 1.00 1.00 C ATOM 114 C TYR A 8 0.837 8.752 0.076 1.00 1.00 C ATOM 115 O TYR A 8 0.214 9.660 0.592 1.00 1.00 O ATOM 116 CB TYR A 8 2.888 8.734 -1.407 1.00 1.00 C ATOM 117 CG TYR A 8 3.001 10.149 -1.988 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.878 10.934 -2.179 1.00 1.00 C ATOM 119 CD2 TYR A 8 4.237 10.665 -2.328 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.991 12.206 -2.699 1.00 1.00 C ATOM 121 CE2 TYR A 8 4.349 11.937 -2.849 1.00 1.00 C ATOM 122 CZ TYR A 8 3.227 12.717 -3.039 1.00 1.00 C ATOM 123 OH TYR A 8 3.341 13.991 -3.560 1.00 1.00 O ATOM 0 H TYR A 8 2.324 6.654 0.200 1.00 1.00 H new ATOM 0 HA TYR A 8 2.780 9.660 0.479 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.864 8.250 -1.429 1.00 1.00 H new ATOM 0 HB3 TYR A 8 2.221 8.135 -2.028 1.00 1.00 H new ATOM 0 HD1 TYR A 8 0.904 10.547 -1.918 1.00 1.00 H new ATOM 0 HD2 TYR A 8 5.124 10.066 -2.184 1.00 1.00 H new ATOM 0 HE1 TYR A 8 1.105 12.807 -2.841 1.00 1.00 H new ATOM 0 HE2 TYR A 8 5.322 12.325 -3.110 1.00 1.00 H new ATOM 0 HH TYR A 8 4.284 14.187 -3.741 1.00 1.00 H new ATOM 133 N ARG A 9 0.311 7.686 -0.466 1.00 1.00 N ATOM 134 CA ARG A 9 -1.157 7.454 -0.515 1.00 1.00 C ATOM 135 C ARG A 9 -1.407 6.163 0.280 1.00 1.00 C ATOM 136 O ARG A 9 -0.512 5.346 0.376 1.00 1.00 O ATOM 137 CB ARG A 9 -1.671 7.205 -1.960 1.00 1.00 C ATOM 138 CG ARG A 9 -0.857 7.901 -3.082 1.00 1.00 C ATOM 139 CD ARG A 9 0.354 7.040 -3.477 1.00 1.00 C ATOM 140 NE ARG A 9 -0.107 5.720 -3.994 1.00 1.00 N ATOM 141 CZ ARG A 9 0.305 5.289 -5.151 1.00 1.00 C ATOM 142 NH1 ARG A 9 1.501 4.772 -5.228 1.00 1.00 N ATOM 143 NH2 ARG A 9 -0.474 5.392 -6.188 1.00 1.00 N ATOM 0 H ARG A 9 0.863 6.941 -0.892 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.670 8.331 -0.121 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.672 6.131 -2.148 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.706 7.541 -2.023 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.493 8.067 -3.952 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -0.520 8.880 -2.742 1.00 1.00 H new ATOM 0 HD2 ARG A 9 0.943 7.553 -4.238 1.00 1.00 H new ATOM 0 HD3 ARG A 9 1.005 6.895 -2.615 1.00 1.00 H new ATOM 0 HE ARG A 9 -0.748 5.153 -3.439 1.00 1.00 H new ATOM 0 HH11 ARG A 9 2.086 4.714 -4.395 1.00 1.00 H new ATOM 0 HH12 ARG A 9 1.850 4.426 -6.122 1.00 1.00 H new ATOM 0 HH21 ARG A 9 -1.400 5.808 -6.091 1.00 1.00 H new ATOM 0 HH22 ARG A 9 -0.159 5.057 -7.098 1.00 1.00 H new ATOM 157 N SER A 10 -2.595 6.033 0.818 1.00 1.00 N ATOM 158 CA SER A 10 -2.994 4.825 1.623 1.00 1.00 C ATOM 159 C SER A 10 -2.212 3.539 1.288 1.00 1.00 C ATOM 160 O SER A 10 -1.627 2.952 2.179 1.00 1.00 O ATOM 161 CB SER A 10 -4.505 4.553 1.431 1.00 1.00 C ATOM 162 OG SER A 10 -5.132 5.664 2.055 1.00 1.00 O ATOM 0 H SER A 10 -3.331 6.734 0.732 1.00 1.00 H new ATOM 0 HA SER A 10 -2.753 5.070 2.657 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.768 4.486 0.375 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.804 3.613 1.894 1.00 1.00 H new ATOM 0 HG SER A 10 -6.105 5.576 1.979 1.00 1.00 H new ATOM 168 N PRO A 11 -2.211 3.123 0.039 1.00 1.00 N ATOM 169 CA PRO A 11 -1.323 2.025 -0.401 1.00 1.00 C ATOM 170 C PRO A 11 0.161 2.401 -0.407 1.00 1.00 C ATOM 171 O PRO A 11 0.805 2.283 0.611 1.00 1.00 O ATOM 172 CB PRO A 11 -1.881 1.659 -1.786 1.00 1.00 C ATOM 173 CG PRO A 11 -2.356 3.034 -2.314 1.00 1.00 C ATOM 174 CD PRO A 11 -3.050 3.624 -1.086 1.00 1.00 C ATOM 0 HA PRO A 11 -1.330 1.178 0.285 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.120 1.216 -2.428 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.699 0.942 -1.720 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.523 3.652 -2.648 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -3.037 2.933 -3.159 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -3.074 4.713 -1.119 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.083 3.285 -1.003 1.00 1.00 H new ATOM 182 N ASP A 12 0.649 2.840 -1.540 1.00 1.00 N ATOM 183 CA ASP A 12 2.083 3.247 -1.735 1.00 1.00 C ATOM 184 C ASP A 12 3.016 2.228 -1.030 1.00 1.00 C ATOM 185 O ASP A 12 4.099 2.538 -0.574 1.00 1.00 O ATOM 186 CB ASP A 12 2.233 4.660 -1.144 1.00 1.00 C ATOM 187 CG ASP A 12 3.502 5.349 -1.683 1.00 1.00 C ATOM 188 OD1 ASP A 12 3.484 5.659 -2.863 1.00 1.00 O ATOM 189 OD2 ASP A 12 4.419 5.528 -0.897 1.00 1.00 O ATOM 0 H ASP A 12 0.083 2.939 -2.383 1.00 1.00 H new ATOM 0 HA ASP A 12 2.360 3.257 -2.789 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.356 5.258 -1.393 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.280 4.601 -0.057 1.00 1.00 H new ATOM 194 N CYS A 13 2.502 1.027 -0.998 1.00 1.00 N ATOM 195 CA CYS A 13 3.169 -0.150 -0.380 1.00 1.00 C ATOM 196 C CYS A 13 2.509 -1.489 -0.784 1.00 1.00 C ATOM 197 O CYS A 13 3.173 -2.504 -0.769 1.00 1.00 O ATOM 198 CB CYS A 13 3.119 -0.021 1.125 1.00 1.00 C ATOM 199 SG CYS A 13 3.886 -1.375 2.047 1.00 1.00 S ATOM 0 H CYS A 13 1.591 0.807 -1.401 1.00 1.00 H new ATOM 0 HA CYS A 13 4.197 -0.162 -0.741 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.607 0.911 1.409 1.00 1.00 H new ATOM 0 HB3 CYS A 13 2.076 0.059 1.431 1.00 1.00 H new ATOM 204 N TYR A 14 1.237 -1.457 -1.122 1.00 1.00 N ATOM 205 CA TYR A 14 0.454 -2.674 -1.536 1.00 1.00 C ATOM 206 C TYR A 14 1.275 -3.622 -2.391 1.00 1.00 C ATOM 207 O TYR A 14 1.450 -4.765 -2.029 1.00 1.00 O ATOM 208 CB TYR A 14 -0.772 -2.188 -2.315 1.00 1.00 C ATOM 209 CG TYR A 14 -1.937 -1.769 -1.393 1.00 1.00 C ATOM 210 CD1 TYR A 14 -1.722 -1.168 -0.169 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.237 -1.995 -1.797 1.00 1.00 C ATOM 212 CE1 TYR A 14 -2.783 -0.802 0.618 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.300 -1.628 -1.001 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.079 -1.026 0.212 1.00 1.00 C ATOM 215 OH TYR A 14 -5.140 -0.656 1.015 1.00 1.00 O ATOM 0 H TYR A 14 0.686 -0.598 -1.128 1.00 1.00 H new ATOM 0 HA TYR A 14 0.163 -3.233 -0.647 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.488 -1.342 -2.941 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.110 -2.980 -2.983 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -0.713 -0.985 0.170 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.424 -2.466 -2.751 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -2.599 -0.330 1.572 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.311 -1.815 -1.333 1.00 1.00 H new ATOM 0 HH TYR A 14 -4.866 -0.691 1.955 1.00 1.00 H new ATOM 225 N SER A 15 1.738 -3.106 -3.494 1.00 1.00 N ATOM 226 CA SER A 15 2.573 -3.904 -4.447 1.00 1.00 C ATOM 227 C SER A 15 3.661 -4.709 -3.716 1.00 1.00 C ATOM 228 O SER A 15 3.896 -5.863 -4.015 1.00 1.00 O ATOM 229 CB SER A 15 3.214 -2.937 -5.462 1.00 1.00 C ATOM 230 OG SER A 15 3.947 -2.015 -4.667 1.00 1.00 O ATOM 0 H SER A 15 1.571 -2.143 -3.785 1.00 1.00 H new ATOM 0 HA SER A 15 1.934 -4.624 -4.959 1.00 1.00 H new ATOM 0 HB2 SER A 15 3.866 -3.467 -6.157 1.00 1.00 H new ATOM 0 HB3 SER A 15 2.456 -2.430 -6.059 1.00 1.00 H new ATOM 0 HG SER A 15 4.390 -1.362 -5.248 1.00 1.00 H new ATOM 236 N ALA A 16 4.289 -4.053 -2.771 1.00 1.00 N ATOM 237 CA ALA A 16 5.370 -4.704 -1.968 1.00 1.00 C ATOM 238 C ALA A 16 4.762 -5.763 -1.043 1.00 1.00 C ATOM 239 O ALA A 16 5.262 -6.871 -0.955 1.00 1.00 O ATOM 240 CB ALA A 16 6.100 -3.636 -1.136 1.00 1.00 C ATOM 0 H ALA A 16 4.096 -3.084 -2.519 1.00 1.00 H new ATOM 0 HA ALA A 16 6.081 -5.187 -2.638 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.889 -4.108 -0.550 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.538 -2.893 -1.802 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.391 -3.150 -0.466 1.00 1.00 H new ATOM 246 N CYS A 17 3.700 -5.384 -0.379 1.00 1.00 N ATOM 247 CA CYS A 17 3.010 -6.327 0.550 1.00 1.00 C ATOM 248 C CYS A 17 2.612 -7.567 -0.243 1.00 1.00 C ATOM 249 O CYS A 17 2.646 -8.660 0.275 1.00 1.00 O ATOM 250 CB CYS A 17 1.745 -5.685 1.152 1.00 1.00 C ATOM 251 SG CYS A 17 1.048 -6.577 2.568 1.00 1.00 S ATOM 0 H CYS A 17 3.280 -4.457 -0.441 1.00 1.00 H new ATOM 0 HA CYS A 17 3.684 -6.583 1.368 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.982 -4.667 1.461 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.985 -5.613 0.374 1.00 1.00 H new ATOM 256 N LYS A 18 2.232 -7.364 -1.484 1.00 1.00 N ATOM 257 CA LYS A 18 1.838 -8.495 -2.359 1.00 1.00 C ATOM 258 C LYS A 18 3.123 -9.319 -2.552 1.00 1.00 C ATOM 259 O LYS A 18 3.164 -10.508 -2.312 1.00 1.00 O ATOM 260 CB LYS A 18 1.340 -7.942 -3.701 1.00 1.00 C ATOM 261 CG LYS A 18 0.804 -9.085 -4.590 1.00 1.00 C ATOM 262 CD LYS A 18 0.540 -8.616 -6.047 1.00 1.00 C ATOM 263 CE LYS A 18 -0.527 -7.513 -6.114 1.00 1.00 C ATOM 264 NZ LYS A 18 0.001 -6.213 -5.616 1.00 1.00 N ATOM 0 H LYS A 18 2.180 -6.446 -1.926 1.00 1.00 H new ATOM 0 HA LYS A 18 1.037 -9.101 -1.936 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.553 -7.207 -3.529 1.00 1.00 H new ATOM 0 HB3 LYS A 18 2.152 -7.426 -4.212 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.522 -9.905 -4.598 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.120 -9.474 -4.162 1.00 1.00 H new ATOM 0 HD2 LYS A 18 1.469 -8.248 -6.483 1.00 1.00 H new ATOM 0 HD3 LYS A 18 0.220 -9.467 -6.649 1.00 1.00 H new ATOM 0 HE2 LYS A 18 -0.869 -7.398 -7.143 1.00 1.00 H new ATOM 0 HE3 LYS A 18 -1.393 -7.806 -5.521 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 -0.283 -5.452 -6.265 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 -0.384 -6.022 -4.669 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.039 -6.256 -5.566 1.00 1.00 H new ATOM 278 N LYS A 19 4.143 -8.628 -2.988 1.00 1.00 N ATOM 279 CA LYS A 19 5.486 -9.250 -3.231 1.00 1.00 C ATOM 280 C LYS A 19 5.903 -10.097 -1.998 1.00 1.00 C ATOM 281 O LYS A 19 6.580 -11.098 -2.121 1.00 1.00 O ATOM 282 CB LYS A 19 6.504 -8.104 -3.484 1.00 1.00 C ATOM 283 CG LYS A 19 7.645 -8.468 -4.481 1.00 1.00 C ATOM 284 CD LYS A 19 8.526 -9.664 -4.032 1.00 1.00 C ATOM 285 CE LYS A 19 8.048 -10.987 -4.679 1.00 1.00 C ATOM 286 NZ LYS A 19 8.194 -10.916 -6.161 1.00 1.00 N ATOM 0 H LYS A 19 4.103 -7.630 -3.193 1.00 1.00 H new ATOM 0 HA LYS A 19 5.455 -9.912 -4.096 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.968 -7.235 -3.865 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.948 -7.812 -2.532 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.204 -8.700 -5.451 1.00 1.00 H new ATOM 0 HG3 LYS A 19 8.282 -7.595 -4.621 1.00 1.00 H new ATOM 0 HD2 LYS A 19 9.564 -9.477 -4.306 1.00 1.00 H new ATOM 0 HD3 LYS A 19 8.494 -9.755 -2.946 1.00 1.00 H new ATOM 0 HE2 LYS A 19 8.629 -11.822 -4.288 1.00 1.00 H new ATOM 0 HE3 LYS A 19 7.006 -11.173 -4.417 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 8.305 -11.876 -6.545 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 7.347 -10.474 -6.572 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 9.032 -10.349 -6.400 1.00 1.00 H new ATOM 300 N LEU A 20 5.467 -9.660 -0.839 1.00 1.00 N ATOM 301 CA LEU A 20 5.794 -10.373 0.434 1.00 1.00 C ATOM 302 C LEU A 20 4.859 -11.577 0.682 1.00 1.00 C ATOM 303 O LEU A 20 5.316 -12.688 0.878 1.00 1.00 O ATOM 304 CB LEU A 20 5.669 -9.333 1.580 1.00 1.00 C ATOM 305 CG LEU A 20 6.499 -9.653 2.863 1.00 1.00 C ATOM 306 CD1 LEU A 20 6.129 -11.012 3.494 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.011 -9.619 2.552 1.00 1.00 C ATOM 0 H LEU A 20 4.890 -8.827 -0.722 1.00 1.00 H new ATOM 0 HA LEU A 20 6.803 -10.782 0.381 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.978 -8.359 1.200 1.00 1.00 H new ATOM 0 HB3 LEU A 20 4.619 -9.248 1.858 1.00 1.00 H new ATOM 0 HG LEU A 20 6.253 -8.879 3.590 1.00 1.00 H new ATOM 0 HD11 LEU A 20 6.739 -11.179 4.382 1.00 1.00 H new ATOM 0 HD12 LEU A 20 5.075 -11.009 3.773 1.00 1.00 H new ATOM 0 HD13 LEU A 20 6.311 -11.809 2.774 1.00 1.00 H new ATOM 0 HD21 LEU A 20 8.574 -9.844 3.458 1.00 1.00 H new ATOM 0 HD22 LEU A 20 8.242 -10.361 1.787 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.286 -8.628 2.191 1.00 1.00 H new ATOM 319 N VAL A 21 3.578 -11.313 0.661 1.00 1.00 N ATOM 320 CA VAL A 21 2.531 -12.365 0.893 1.00 1.00 C ATOM 321 C VAL A 21 1.852 -12.786 -0.415 1.00 1.00 C ATOM 322 O VAL A 21 1.826 -13.955 -0.742 1.00 1.00 O ATOM 323 CB VAL A 21 1.482 -11.795 1.887 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.406 -12.859 2.212 1.00 1.00 C ATOM 325 CG2 VAL A 21 2.176 -11.363 3.196 1.00 1.00 C ATOM 0 H VAL A 21 3.199 -10.382 0.487 1.00 1.00 H new ATOM 0 HA VAL A 21 3.004 -13.256 1.306 1.00 1.00 H new ATOM 0 HB VAL A 21 1.004 -10.933 1.421 1.00 1.00 H new ATOM 0 HG11 VAL A 21 -0.320 -12.441 2.910 1.00 1.00 H new ATOM 0 HG12 VAL A 21 -0.102 -13.155 1.294 1.00 1.00 H new ATOM 0 HG13 VAL A 21 0.881 -13.731 2.661 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.433 -10.965 3.887 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.668 -12.224 3.648 1.00 1.00 H new ATOM 0 HG23 VAL A 21 2.918 -10.595 2.978 1.00 1.00 H new ATOM 335 N GLY A 22 1.327 -11.816 -1.120 1.00 1.00 N ATOM 336 CA GLY A 22 0.634 -12.060 -2.417 1.00 1.00 C ATOM 337 C GLY A 22 -0.720 -11.365 -2.503 1.00 1.00 C ATOM 338 O GLY A 22 -1.548 -11.756 -3.301 1.00 1.00 O ATOM 0 H GLY A 22 1.352 -10.836 -0.839 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.268 -11.713 -3.233 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.496 -13.133 -2.554 1.00 1.00 H new ATOM 342 N LYS A 23 -0.908 -10.361 -1.681 1.00 1.00 N ATOM 343 CA LYS A 23 -2.193 -9.595 -1.672 1.00 1.00 C ATOM 344 C LYS A 23 -1.918 -8.087 -1.668 1.00 1.00 C ATOM 345 O LYS A 23 -1.186 -7.593 -0.830 1.00 1.00 O ATOM 346 CB LYS A 23 -3.014 -9.941 -0.419 1.00 1.00 C ATOM 347 CG LYS A 23 -3.319 -11.457 -0.319 1.00 1.00 C ATOM 348 CD LYS A 23 -4.284 -11.898 -1.450 1.00 1.00 C ATOM 349 CE LYS A 23 -4.546 -13.413 -1.343 1.00 1.00 C ATOM 350 NZ LYS A 23 -5.211 -13.737 -0.051 1.00 1.00 N ATOM 0 H LYS A 23 -0.215 -10.036 -1.007 1.00 1.00 H new ATOM 0 HA LYS A 23 -2.750 -9.867 -2.568 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -2.469 -9.622 0.470 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.951 -9.384 -0.435 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.391 -12.025 -0.384 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.762 -11.681 0.652 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -5.223 -11.350 -1.375 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -3.853 -11.661 -2.423 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.173 -13.739 -2.173 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -3.605 -13.957 -1.421 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -5.636 -14.684 -0.107 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -4.508 -13.718 0.715 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.954 -13.035 0.143 1.00 1.00 H new ATOM 364 N ALA A 24 -2.514 -7.417 -2.619 1.00 1.00 N ATOM 365 CA ALA A 24 -2.374 -5.931 -2.771 1.00 1.00 C ATOM 366 C ALA A 24 -3.167 -5.253 -1.633 1.00 1.00 C ATOM 367 O ALA A 24 -4.232 -4.713 -1.863 1.00 1.00 O ATOM 368 CB ALA A 24 -2.938 -5.508 -4.146 1.00 1.00 C ATOM 0 H ALA A 24 -3.113 -7.850 -3.322 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.327 -5.632 -2.716 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.839 -4.429 -4.263 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.383 -6.011 -4.937 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.990 -5.785 -4.209 1.00 1.00 H new ATOM 374 N THR A 25 -2.640 -5.306 -0.438 1.00 1.00 N ATOM 375 CA THR A 25 -3.334 -4.684 0.728 1.00 1.00 C ATOM 376 C THR A 25 -2.344 -3.936 1.614 1.00 1.00 C ATOM 377 O THR A 25 -1.184 -3.784 1.281 1.00 1.00 O ATOM 378 CB THR A 25 -4.065 -5.836 1.496 1.00 1.00 C ATOM 379 OG1 THR A 25 -4.747 -5.286 2.612 1.00 1.00 O ATOM 380 CG2 THR A 25 -3.094 -6.889 2.071 1.00 1.00 C ATOM 0 H THR A 25 -1.752 -5.757 -0.218 1.00 1.00 H new ATOM 0 HA THR A 25 -4.061 -3.940 0.402 1.00 1.00 H new ATOM 0 HB THR A 25 -4.729 -6.312 0.775 1.00 1.00 H new ATOM 0 HG1 THR A 25 -5.209 -6.001 3.098 1.00 1.00 H new ATOM 0 HG21 THR A 25 -3.661 -7.661 2.592 1.00 1.00 H new ATOM 0 HG22 THR A 25 -2.526 -7.342 1.259 1.00 1.00 H new ATOM 0 HG23 THR A 25 -2.409 -6.409 2.770 1.00 1.00 H new ATOM 388 N GLY A 26 -2.872 -3.491 2.721 1.00 1.00 N ATOM 389 CA GLY A 26 -2.077 -2.737 3.735 1.00 1.00 C ATOM 390 C GLY A 26 -2.624 -1.350 4.034 1.00 1.00 C ATOM 391 O GLY A 26 -3.630 -0.937 3.492 1.00 1.00 O ATOM 0 H GLY A 26 -3.852 -3.623 2.973 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -2.046 -3.313 4.660 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -1.050 -2.644 3.382 1.00 1.00 H new ATOM 395 N LYS A 27 -1.926 -0.681 4.919 1.00 1.00 N ATOM 396 CA LYS A 27 -2.309 0.688 5.330 1.00 1.00 C ATOM 397 C LYS A 27 -1.093 1.622 5.362 1.00 1.00 C ATOM 398 O LYS A 27 0.034 1.215 5.216 1.00 1.00 O ATOM 399 CB LYS A 27 -2.964 0.637 6.736 1.00 1.00 C ATOM 400 CG LYS A 27 -4.324 -0.105 6.711 1.00 1.00 C ATOM 401 CD LYS A 27 -5.372 0.592 5.798 1.00 1.00 C ATOM 402 CE LYS A 27 -5.650 2.034 6.272 1.00 1.00 C ATOM 403 NZ LYS A 27 -6.683 2.660 5.399 1.00 1.00 N ATOM 0 H LYS A 27 -1.090 -1.042 5.379 1.00 1.00 H new ATOM 0 HA LYS A 27 -3.017 1.080 4.600 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -2.291 0.138 7.433 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -3.110 1.652 7.106 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.169 -1.127 6.365 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -4.717 -0.168 7.726 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.010 0.607 4.770 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -6.300 0.020 5.801 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.991 2.027 7.307 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -4.731 2.620 6.242 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -6.868 3.631 5.721 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -6.342 2.680 4.417 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -7.562 2.106 5.449 1.00 1.00 H new ATOM 417 N CYS A 28 -1.421 2.868 5.568 1.00 1.00 N ATOM 418 CA CYS A 28 -0.437 3.984 5.654 1.00 1.00 C ATOM 419 C CYS A 28 -0.540 4.391 7.101 1.00 1.00 C ATOM 420 O CYS A 28 -1.538 4.916 7.554 1.00 1.00 O ATOM 421 CB CYS A 28 -0.888 5.083 4.749 1.00 1.00 C ATOM 422 SG CYS A 28 0.108 6.572 4.537 1.00 1.00 S ATOM 0 H CYS A 28 -2.387 3.172 5.687 1.00 1.00 H new ATOM 0 HA CYS A 28 0.582 3.730 5.361 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.026 4.647 3.760 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.870 5.402 5.097 1.00 1.00 H new ATOM 427 N THR A 29 0.523 4.111 7.766 1.00 1.00 N ATOM 428 CA THR A 29 0.600 4.429 9.223 1.00 1.00 C ATOM 429 C THR A 29 1.893 5.156 9.475 1.00 1.00 C ATOM 430 O THR A 29 2.942 4.628 9.175 1.00 1.00 O ATOM 431 CB THR A 29 0.557 3.137 9.999 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.643 2.518 9.572 1.00 1.00 O ATOM 433 CG2 THR A 29 0.361 3.345 11.497 1.00 1.00 C ATOM 0 H THR A 29 1.356 3.672 7.373 1.00 1.00 H new ATOM 0 HA THR A 29 -0.234 5.057 9.537 1.00 1.00 H new ATOM 0 HB THR A 29 1.486 2.591 9.836 1.00 1.00 H new ATOM 0 HG1 THR A 29 -0.918 1.847 10.231 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.339 2.378 11.999 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.184 3.940 11.892 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.580 3.866 11.672 1.00 1.00 H new ATOM 441 N ASN A 30 1.741 6.323 10.036 1.00 1.00 N ATOM 442 CA ASN A 30 2.869 7.244 10.375 1.00 1.00 C ATOM 443 C ASN A 30 3.846 7.412 9.209 1.00 1.00 C ATOM 444 O ASN A 30 5.055 7.430 9.362 1.00 1.00 O ATOM 445 CB ASN A 30 3.601 6.698 11.621 1.00 1.00 C ATOM 446 CG ASN A 30 4.177 5.289 11.474 1.00 1.00 C ATOM 447 OD1 ASN A 30 5.079 5.057 10.697 1.00 1.00 O ATOM 448 ND2 ASN A 30 3.687 4.320 12.195 1.00 1.00 N ATOM 0 H ASN A 30 0.826 6.698 10.288 1.00 1.00 H new ATOM 0 HA ASN A 30 2.458 8.232 10.584 1.00 1.00 H new ATOM 0 HB2 ASN A 30 4.413 7.380 11.873 1.00 1.00 H new ATOM 0 HB3 ASN A 30 2.907 6.703 12.461 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.062 3.376 12.103 1.00 1.00 H new ATOM 0 HD22 ASN A 30 2.928 4.506 12.851 1.00 1.00 H new ATOM 455 N GLY A 31 3.249 7.539 8.053 1.00 1.00 N ATOM 456 CA GLY A 31 4.008 7.709 6.799 1.00 1.00 C ATOM 457 C GLY A 31 4.790 6.454 6.421 1.00 1.00 C ATOM 458 O GLY A 31 5.624 6.516 5.541 1.00 1.00 O ATOM 0 H GLY A 31 2.236 7.530 7.933 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.320 7.963 5.992 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.698 8.546 6.905 1.00 1.00 H new ATOM 462 N ARG A 32 4.522 5.364 7.088 1.00 1.00 N ATOM 463 CA ARG A 32 5.225 4.079 6.792 1.00 1.00 C ATOM 464 C ARG A 32 4.179 3.016 6.539 1.00 1.00 C ATOM 465 O ARG A 32 3.028 3.183 6.869 1.00 1.00 O ATOM 466 CB ARG A 32 6.037 3.666 7.973 1.00 1.00 C ATOM 467 CG ARG A 32 7.015 4.791 8.322 1.00 1.00 C ATOM 468 CD ARG A 32 7.767 4.350 9.545 1.00 1.00 C ATOM 469 NE ARG A 32 8.748 5.415 9.909 1.00 1.00 N ATOM 470 CZ ARG A 32 8.620 6.052 11.042 1.00 1.00 C ATOM 471 NH1 ARG A 32 7.536 6.749 11.254 1.00 1.00 N ATOM 472 NH2 ARG A 32 9.577 5.972 11.922 1.00 1.00 N ATOM 0 H ARG A 32 3.834 5.308 7.839 1.00 1.00 H new ATOM 0 HA ARG A 32 5.875 4.205 5.926 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.387 3.455 8.822 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.582 2.748 7.753 1.00 1.00 H new ATOM 0 HG2 ARG A 32 7.699 4.979 7.495 1.00 1.00 H new ATOM 0 HG3 ARG A 32 6.481 5.722 8.512 1.00 1.00 H new ATOM 0 HD2 ARG A 32 7.077 4.173 10.370 1.00 1.00 H new ATOM 0 HD3 ARG A 32 8.283 3.409 9.353 1.00 1.00 H new ATOM 0 HE ARG A 32 9.514 5.644 9.276 1.00 1.00 H new ATOM 0 HH11 ARG A 32 6.808 6.789 10.541 1.00 1.00 H new ATOM 0 HH12 ARG A 32 7.418 7.253 12.133 1.00 1.00 H new ATOM 0 HH21 ARG A 32 10.410 5.418 11.721 1.00 1.00 H new ATOM 0 HH22 ARG A 32 9.494 6.463 12.812 1.00 1.00 H new ATOM 486 N CYS A 33 4.604 1.932 5.950 1.00 1.00 N ATOM 487 CA CYS A 33 3.626 0.845 5.671 1.00 1.00 C ATOM 488 C CYS A 33 3.167 0.082 6.907 1.00 1.00 C ATOM 489 O CYS A 33 3.921 -0.162 7.827 1.00 1.00 O ATOM 490 CB CYS A 33 4.206 -0.208 4.756 1.00 1.00 C ATOM 491 SG CYS A 33 3.068 -1.309 3.889 1.00 1.00 S ATOM 0 H CYS A 33 5.564 1.754 5.656 1.00 1.00 H new ATOM 0 HA CYS A 33 2.786 1.376 5.224 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.813 0.300 4.007 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.882 -0.826 5.347 1.00 1.00 H new ATOM 496 N ASP A 34 1.912 -0.247 6.839 1.00 1.00 N ATOM 497 CA ASP A 34 1.228 -1.012 7.906 1.00 1.00 C ATOM 498 C ASP A 34 0.364 -2.082 7.227 1.00 1.00 C ATOM 499 O ASP A 34 -0.830 -1.920 7.129 1.00 1.00 O ATOM 500 CB ASP A 34 0.395 -0.040 8.721 1.00 1.00 C ATOM 501 CG ASP A 34 -0.340 -0.768 9.854 1.00 1.00 C ATOM 502 OD1 ASP A 34 0.346 -1.314 10.699 1.00 1.00 O ATOM 503 OD2 ASP A 34 -1.557 -0.736 9.812 1.00 1.00 O ATOM 0 H ASP A 34 1.310 -0.005 6.052 1.00 1.00 H new ATOM 0 HA ASP A 34 1.928 -1.507 8.580 1.00 1.00 H new ATOM 0 HB2 ASP A 34 1.037 0.736 9.138 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.327 0.458 8.074 1.00 1.00 H new ATOM 508 N CYS A 35 0.989 -3.144 6.765 1.00 1.00 N ATOM 509 CA CYS A 35 0.201 -4.222 6.086 1.00 1.00 C ATOM 510 C CYS A 35 0.334 -5.566 6.831 1.00 1.00 C ATOM 511 O CYS A 35 0.270 -6.596 6.174 1.00 1.00 O ATOM 512 CB CYS A 35 0.727 -4.290 4.626 1.00 1.00 C ATOM 513 SG CYS A 35 -0.217 -5.274 3.441 1.00 1.00 S ATOM 514 OXT CYS A 35 0.478 -5.487 8.037 1.00 1.00 O ATOM 0 H CYS A 35 1.994 -3.308 6.828 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.867 -4.002 6.090 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.788 -3.271 4.243 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.744 -4.682 4.653 1.00 1.00 H new