USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 235 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 TYR OH : rot 180:sc= -0.134 USER MOD Set 1.2: A 34 GLN : amide:sc= -0.316 X(o=-0.45,f=-0.78!) USER MOD Set 2.1: A 24 THR OG1 : rot 14:sc= 0.658 USER MOD Set 2.2: A 26 GLN : amide:sc= -0.383 K(o=0.27,f=-3.7!) USER MOD Single : A 1 THR N :NH3+ 148:sc= 0.218 (180deg=0.0278) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.129 USER MOD Single : A 2 GLN : amide:sc= -1.17 K(o=-1.2,f=-3.3) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -2.88! C(o=-2.9!,f=-2.4!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.78) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.748 USER MOD Single : A 14 SER OG : rot 180:sc= 0.0435 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.011 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -41:sc= 0.207 USER MOD Single : A 29 ASN :FLIP amide:sc=-0.00349 F(o=-1.1,f=-0.0035) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 156:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 5.301 2.496 8.850 1.00 0.00 N ATOM 2 CA THR A 1 4.212 3.281 8.333 1.00 0.00 C ATOM 3 C THR A 1 4.400 3.417 6.830 1.00 0.00 C ATOM 4 O THR A 1 5.492 3.771 6.371 1.00 0.00 O ATOM 5 CB THR A 1 4.238 4.654 9.015 1.00 0.00 C ATOM 6 OG1 THR A 1 4.362 4.443 10.435 1.00 0.00 O ATOM 7 CG2 THR A 1 2.958 5.428 8.736 1.00 0.00 C ATOM 0 H1 THR A 1 5.527 2.810 9.815 1.00 0.00 H new ATOM 0 H2 THR A 1 5.028 1.493 8.867 1.00 0.00 H new ATOM 0 H3 THR A 1 6.136 2.618 8.242 1.00 0.00 H new ATOM 0 HA THR A 1 3.249 2.810 8.530 1.00 0.00 H new ATOM 0 HB THR A 1 5.076 5.233 8.627 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.383 5.309 10.894 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.004 6.398 9.232 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.848 5.575 7.661 1.00 0.00 H new ATOM 0 HG23 THR A 1 2.104 4.867 9.115 1.00 0.00 H new ATOM 17 N GLN A 2 3.364 3.132 6.068 1.00 0.00 N ATOM 18 CA GLN A 2 3.456 3.135 4.633 1.00 0.00 C ATOM 19 C GLN A 2 3.543 4.560 4.108 1.00 0.00 C ATOM 20 O GLN A 2 2.707 5.414 4.430 1.00 0.00 O ATOM 21 CB GLN A 2 2.274 2.389 4.013 1.00 0.00 C ATOM 22 CG GLN A 2 2.417 2.156 2.523 1.00 0.00 C ATOM 23 CD GLN A 2 3.676 1.385 2.191 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.735 1.965 1.956 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.578 0.097 2.164 1.00 0.00 N ATOM 0 H GLN A 2 2.441 2.893 6.430 1.00 0.00 H new ATOM 0 HA GLN A 2 4.368 2.613 4.344 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.160 1.427 4.513 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.361 2.955 4.198 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.549 1.609 2.156 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.431 3.115 2.005 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.684 -0.351 2.364 1.00 0.00 H new ATOM 0 HE22 GLN A 2 4.395 -0.472 1.943 1.00 0.00 H new ATOM 34 N SER A 3 4.570 4.812 3.343 1.00 0.00 N ATOM 35 CA SER A 3 4.809 6.105 2.788 1.00 0.00 C ATOM 36 C SER A 3 3.918 6.360 1.557 1.00 0.00 C ATOM 37 O SER A 3 3.133 5.482 1.131 1.00 0.00 O ATOM 38 CB SER A 3 6.311 6.278 2.452 1.00 0.00 C ATOM 39 OG SER A 3 6.774 5.520 1.284 1.00 0.00 O ATOM 0 H SER A 3 5.269 4.114 3.088 1.00 0.00 H new ATOM 0 HA SER A 3 4.542 6.853 3.534 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.511 7.336 2.283 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.899 5.977 3.319 1.00 0.00 H new ATOM 0 HG SER A 3 7.729 5.688 1.143 1.00 0.00 H new ATOM 44 N HIS A 4 4.039 7.545 0.983 1.00 0.00 N ATOM 45 CA HIS A 4 3.235 7.936 -0.150 1.00 0.00 C ATOM 46 C HIS A 4 3.664 7.094 -1.345 1.00 0.00 C ATOM 47 O HIS A 4 4.850 6.944 -1.582 1.00 0.00 O ATOM 48 CB HIS A 4 3.452 9.440 -0.437 1.00 0.00 C ATOM 49 CG HIS A 4 2.347 10.117 -1.200 1.00 0.00 C ATOM 50 ND1 HIS A 4 2.386 11.441 -1.569 1.00 0.00 N ATOM 51 CD2 HIS A 4 1.129 9.683 -1.547 1.00 0.00 C ATOM 52 CE1 HIS A 4 1.233 11.783 -2.096 1.00 0.00 C ATOM 53 NE2 HIS A 4 0.447 10.732 -2.093 1.00 0.00 N ATOM 0 H HIS A 4 4.698 8.259 1.293 1.00 0.00 H new ATOM 0 HA HIS A 4 2.176 7.775 0.050 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.585 9.958 0.513 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.380 9.556 -0.996 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.752 8.679 -1.418 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.975 12.763 -2.469 1.00 0.00 H new ATOM 0 HE2 HIS A 4 -0.512 10.704 -2.440 1.00 0.00 H new ATOM 62 N TYR A 5 2.685 6.524 -2.049 1.00 0.00 N ATOM 63 CA TYR A 5 2.885 5.664 -3.237 1.00 0.00 C ATOM 64 C TYR A 5 3.208 4.203 -2.873 1.00 0.00 C ATOM 65 O TYR A 5 3.369 3.354 -3.767 1.00 0.00 O ATOM 66 CB TYR A 5 3.903 6.228 -4.265 1.00 0.00 C ATOM 67 CG TYR A 5 3.529 7.579 -4.855 1.00 0.00 C ATOM 68 CD1 TYR A 5 4.095 8.750 -4.371 1.00 0.00 C ATOM 69 CD2 TYR A 5 2.617 7.678 -5.896 1.00 0.00 C ATOM 70 CE1 TYR A 5 3.765 9.974 -4.903 1.00 0.00 C ATOM 71 CE2 TYR A 5 2.279 8.904 -6.438 1.00 0.00 C ATOM 72 CZ TYR A 5 2.858 10.049 -5.936 1.00 0.00 C ATOM 73 OH TYR A 5 2.529 11.281 -6.465 1.00 0.00 O ATOM 0 H TYR A 5 1.701 6.645 -1.810 1.00 0.00 H new ATOM 0 HA TYR A 5 1.916 5.670 -3.737 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.876 6.315 -3.782 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.014 5.510 -5.078 1.00 0.00 H new ATOM 0 HD1 TYR A 5 4.808 8.699 -3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 5 2.163 6.781 -6.290 1.00 0.00 H new ATOM 0 HE1 TYR A 5 4.216 10.874 -4.512 1.00 0.00 H new ATOM 0 HE2 TYR A 5 1.567 8.964 -7.248 1.00 0.00 H new ATOM 0 HH TYR A 5 1.877 11.163 -7.187 1.00 0.00 H new ATOM 83 N GLY A 6 3.251 3.898 -1.589 1.00 0.00 N ATOM 84 CA GLY A 6 3.514 2.534 -1.159 1.00 0.00 C ATOM 85 C GLY A 6 2.252 1.685 -1.154 1.00 0.00 C ATOM 86 O GLY A 6 1.135 2.228 -1.178 1.00 0.00 O ATOM 0 H GLY A 6 3.109 4.567 -0.832 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.253 2.081 -1.820 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.947 2.546 -0.159 1.00 0.00 H new ATOM 90 N GLN A 7 2.417 0.364 -1.113 1.00 0.00 N ATOM 91 CA GLN A 7 1.287 -0.555 -1.120 1.00 0.00 C ATOM 92 C GLN A 7 0.705 -0.663 0.284 1.00 0.00 C ATOM 93 O GLN A 7 1.303 -1.261 1.171 1.00 0.00 O ATOM 94 CB GLN A 7 1.699 -1.941 -1.635 1.00 0.00 C ATOM 95 CG GLN A 7 0.532 -2.880 -1.968 1.00 0.00 C ATOM 96 CD GLN A 7 1.007 -4.242 -2.435 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.093 -4.373 -2.978 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.181 -5.247 -2.297 1.00 0.00 N ATOM 0 H GLN A 7 3.328 -0.093 -1.074 1.00 0.00 H new ATOM 0 HA GLN A 7 0.528 -0.162 -1.797 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.310 -1.814 -2.529 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.328 -2.419 -0.884 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.098 -3.000 -1.087 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.086 -2.427 -2.743 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.720 -5.108 -1.839 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.438 -6.170 -2.647 1.00 0.00 H new ATOM 107 N CYS A 8 -0.459 -0.105 0.473 1.00 0.00 N ATOM 108 CA CYS A 8 -1.083 -0.034 1.793 1.00 0.00 C ATOM 109 C CYS A 8 -1.909 -1.265 2.146 1.00 0.00 C ATOM 110 O CYS A 8 -2.727 -1.224 3.056 1.00 0.00 O ATOM 111 CB CYS A 8 -1.943 1.208 1.894 1.00 0.00 C ATOM 112 SG CYS A 8 -3.201 1.348 0.590 1.00 0.00 S ATOM 0 H CYS A 8 -1.012 0.317 -0.273 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.267 0.009 2.515 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.439 1.215 2.865 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.299 2.087 1.858 1.00 0.00 H new ATOM 117 N GLY A 9 -1.701 -2.355 1.453 1.00 0.00 N ATOM 118 CA GLY A 9 -2.399 -3.560 1.817 1.00 0.00 C ATOM 119 C GLY A 9 -3.443 -3.982 0.839 1.00 0.00 C ATOM 120 O GLY A 9 -4.543 -3.443 0.817 1.00 0.00 O ATOM 0 H GLY A 9 -1.071 -2.434 0.654 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.674 -4.367 1.928 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.867 -3.415 2.791 1.00 0.00 H new ATOM 124 N GLY A 10 -3.079 -4.882 -0.014 1.00 0.00 N ATOM 125 CA GLY A 10 -4.027 -5.487 -0.893 1.00 0.00 C ATOM 126 C GLY A 10 -4.413 -6.829 -0.354 1.00 0.00 C ATOM 127 O GLY A 10 -4.078 -7.154 0.806 1.00 0.00 O ATOM 0 H GLY A 10 -2.122 -5.218 -0.122 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.909 -4.853 -0.988 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.600 -5.592 -1.891 1.00 0.00 H new ATOM 131 N ILE A 11 -5.078 -7.619 -1.160 1.00 0.00 N ATOM 132 CA ILE A 11 -5.447 -8.974 -0.788 1.00 0.00 C ATOM 133 C ILE A 11 -4.168 -9.794 -0.511 1.00 0.00 C ATOM 134 O ILE A 11 -3.347 -10.005 -1.413 1.00 0.00 O ATOM 135 CB ILE A 11 -6.272 -9.648 -1.930 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.545 -8.844 -2.223 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.626 -11.087 -1.578 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.361 -9.371 -3.389 1.00 0.00 C ATOM 0 H ILE A 11 -5.382 -7.346 -2.095 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.063 -8.941 0.111 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.652 -9.661 -2.826 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.170 -8.838 -1.330 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.269 -7.809 -2.426 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.200 -11.530 -2.392 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.711 -11.660 -1.425 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.220 -11.102 -0.664 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.243 -8.746 -3.528 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.756 -9.351 -4.295 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.671 -10.395 -3.182 1.00 0.00 H new ATOM 150 N GLY A 12 -3.967 -10.169 0.732 1.00 0.00 N ATOM 151 CA GLY A 12 -2.817 -10.966 1.078 1.00 0.00 C ATOM 152 C GLY A 12 -1.609 -10.155 1.542 1.00 0.00 C ATOM 153 O GLY A 12 -0.551 -10.727 1.831 1.00 0.00 O ATOM 0 H GLY A 12 -4.580 -9.936 1.513 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.097 -11.664 1.867 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.529 -11.563 0.213 1.00 0.00 H new ATOM 157 N TYR A 13 -1.730 -8.839 1.611 1.00 0.00 N ATOM 158 CA TYR A 13 -0.613 -8.034 2.080 1.00 0.00 C ATOM 159 C TYR A 13 -0.949 -7.406 3.422 1.00 0.00 C ATOM 160 O TYR A 13 -1.738 -6.456 3.506 1.00 0.00 O ATOM 161 CB TYR A 13 -0.202 -6.961 1.053 1.00 0.00 C ATOM 162 CG TYR A 13 1.102 -6.241 1.386 1.00 0.00 C ATOM 163 CD1 TYR A 13 1.116 -4.975 1.969 1.00 0.00 C ATOM 164 CD2 TYR A 13 2.324 -6.845 1.117 1.00 0.00 C ATOM 165 CE1 TYR A 13 2.306 -4.338 2.271 1.00 0.00 C ATOM 166 CE2 TYR A 13 3.517 -6.215 1.414 1.00 0.00 C ATOM 167 CZ TYR A 13 3.505 -4.964 1.990 1.00 0.00 C ATOM 168 OH TYR A 13 4.703 -4.342 2.301 1.00 0.00 O ATOM 0 H TYR A 13 -2.567 -8.316 1.356 1.00 0.00 H new ATOM 0 HA TYR A 13 0.245 -8.695 2.205 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.105 -7.430 0.074 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.001 -6.224 0.975 1.00 0.00 H new ATOM 0 HD1 TYR A 13 0.180 -4.482 2.189 1.00 0.00 H new ATOM 0 HD2 TYR A 13 2.342 -7.827 0.667 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.298 -3.357 2.724 1.00 0.00 H new ATOM 0 HE2 TYR A 13 4.456 -6.702 1.195 1.00 0.00 H new ATOM 0 HH TYR A 13 5.450 -4.920 2.038 1.00 0.00 H new ATOM 178 N SER A 14 -0.370 -7.951 4.455 1.00 0.00 N ATOM 179 CA SER A 14 -0.588 -7.508 5.810 1.00 0.00 C ATOM 180 C SER A 14 0.648 -6.791 6.369 1.00 0.00 C ATOM 181 O SER A 14 0.884 -6.778 7.581 1.00 0.00 O ATOM 182 CB SER A 14 -0.936 -8.733 6.632 1.00 0.00 C ATOM 183 OG SER A 14 -0.127 -9.840 6.223 1.00 0.00 O ATOM 0 H SER A 14 0.281 -8.733 4.380 1.00 0.00 H new ATOM 0 HA SER A 14 -1.401 -6.783 5.847 1.00 0.00 H new ATOM 0 HB2 SER A 14 -0.778 -8.528 7.691 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.991 -8.977 6.508 1.00 0.00 H new ATOM 0 HG SER A 14 -0.356 -10.628 6.759 1.00 0.00 H new ATOM 189 N GLY A 15 1.419 -6.180 5.482 1.00 0.00 N ATOM 190 CA GLY A 15 2.603 -5.439 5.891 1.00 0.00 C ATOM 191 C GLY A 15 2.243 -4.043 6.368 1.00 0.00 C ATOM 192 O GLY A 15 1.231 -3.880 7.050 1.00 0.00 O ATOM 0 H GLY A 15 1.247 -6.182 4.477 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.114 -5.978 6.689 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.299 -5.372 5.055 1.00 0.00 H new ATOM 196 N PRO A 16 3.042 -3.012 6.051 1.00 0.00 N ATOM 197 CA PRO A 16 2.707 -1.642 6.414 1.00 0.00 C ATOM 198 C PRO A 16 1.470 -1.167 5.652 1.00 0.00 C ATOM 199 O PRO A 16 1.532 -0.806 4.473 1.00 0.00 O ATOM 200 CB PRO A 16 3.944 -0.830 6.034 1.00 0.00 C ATOM 201 CG PRO A 16 4.664 -1.664 5.035 1.00 0.00 C ATOM 202 CD PRO A 16 4.331 -3.095 5.349 1.00 0.00 C ATOM 0 HA PRO A 16 2.463 -1.538 7.471 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.667 0.137 5.614 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.568 -0.632 6.905 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.355 -1.408 4.022 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.739 -1.495 5.092 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.254 -3.696 4.443 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.097 -3.556 5.973 1.00 0.00 H new ATOM 210 N THR A 17 0.352 -1.263 6.302 1.00 0.00 N ATOM 211 CA THR A 17 -0.905 -0.951 5.709 1.00 0.00 C ATOM 212 C THR A 17 -1.444 0.387 6.204 1.00 0.00 C ATOM 213 O THR A 17 -2.451 0.914 5.690 1.00 0.00 O ATOM 214 CB THR A 17 -1.883 -2.087 6.021 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.841 -2.357 7.435 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.482 -3.347 5.264 1.00 0.00 C ATOM 0 H THR A 17 0.289 -1.565 7.274 1.00 0.00 H new ATOM 0 HA THR A 17 -0.780 -0.856 4.630 1.00 0.00 H new ATOM 0 HB THR A 17 -2.888 -1.793 5.718 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.465 -3.082 7.648 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.184 -4.148 5.493 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.496 -3.148 4.192 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.478 -3.648 5.564 1.00 0.00 H new ATOM 224 N VAL A 18 -0.778 0.942 7.183 1.00 0.00 N ATOM 225 CA VAL A 18 -1.176 2.201 7.734 1.00 0.00 C ATOM 226 C VAL A 18 -0.399 3.285 7.026 1.00 0.00 C ATOM 227 O VAL A 18 0.834 3.284 7.058 1.00 0.00 O ATOM 228 CB VAL A 18 -0.917 2.263 9.260 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.415 3.574 9.839 1.00 0.00 C ATOM 230 CG2 VAL A 18 -1.575 1.083 9.969 1.00 0.00 C ATOM 0 H VAL A 18 0.050 0.533 7.615 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.248 2.337 7.588 1.00 0.00 H new ATOM 0 HB VAL A 18 0.159 2.204 9.421 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.222 3.595 10.912 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -0.895 4.404 9.361 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.486 3.667 9.661 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -1.380 1.147 11.040 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -2.651 1.107 9.794 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -1.165 0.151 9.581 1.00 0.00 H new ATOM 240 N CYS A 19 -1.100 4.167 6.368 1.00 0.00 N ATOM 241 CA CYS A 19 -0.473 5.211 5.594 1.00 0.00 C ATOM 242 C CYS A 19 -0.019 6.350 6.487 1.00 0.00 C ATOM 243 O CYS A 19 -0.573 6.563 7.587 1.00 0.00 O ATOM 244 CB CYS A 19 -1.430 5.723 4.516 1.00 0.00 C ATOM 245 SG CYS A 19 -2.049 4.420 3.405 1.00 0.00 S ATOM 0 H CYS A 19 -2.120 4.185 6.351 1.00 0.00 H new ATOM 0 HA CYS A 19 0.408 4.792 5.107 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.278 6.210 4.998 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.921 6.482 3.922 1.00 0.00 H new ATOM 250 N ALA A 20 1.023 7.036 6.047 1.00 0.00 N ATOM 251 CA ALA A 20 1.546 8.191 6.739 1.00 0.00 C ATOM 252 C ALA A 20 0.501 9.294 6.790 1.00 0.00 C ATOM 253 O ALA A 20 -0.363 9.394 5.890 1.00 0.00 O ATOM 254 CB ALA A 20 2.806 8.688 6.049 1.00 0.00 C ATOM 0 H ALA A 20 1.530 6.801 5.193 1.00 0.00 H new ATOM 0 HA ALA A 20 1.796 7.904 7.760 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.192 9.559 6.579 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.558 7.899 6.052 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.573 8.963 5.020 1.00 0.00 H new ATOM 260 N SER A 21 0.582 10.112 7.816 1.00 0.00 N ATOM 261 CA SER A 21 -0.349 11.193 8.035 1.00 0.00 C ATOM 262 C SER A 21 -0.358 12.158 6.847 1.00 0.00 C ATOM 263 O SER A 21 0.648 12.820 6.548 1.00 0.00 O ATOM 264 CB SER A 21 0.016 11.924 9.322 1.00 0.00 C ATOM 265 OG SER A 21 0.004 11.029 10.435 1.00 0.00 O ATOM 0 H SER A 21 1.307 10.043 8.530 1.00 0.00 H new ATOM 0 HA SER A 21 -1.353 10.780 8.131 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.004 12.374 9.222 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.689 12.737 9.496 1.00 0.00 H new ATOM 0 HG SER A 21 0.243 11.518 11.250 1.00 0.00 H new ATOM 271 N GLY A 22 -1.466 12.204 6.157 1.00 0.00 N ATOM 272 CA GLY A 22 -1.581 13.061 5.015 1.00 0.00 C ATOM 273 C GLY A 22 -1.863 12.286 3.761 1.00 0.00 C ATOM 274 O GLY A 22 -2.190 12.866 2.727 1.00 0.00 O ATOM 0 H GLY A 22 -2.300 11.657 6.368 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.379 13.784 5.182 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.658 13.628 4.892 1.00 0.00 H new ATOM 278 N THR A 23 -1.732 10.985 3.837 1.00 0.00 N ATOM 279 CA THR A 23 -1.999 10.140 2.699 1.00 0.00 C ATOM 280 C THR A 23 -3.112 9.172 3.050 1.00 0.00 C ATOM 281 O THR A 23 -3.357 8.916 4.238 1.00 0.00 O ATOM 282 CB THR A 23 -0.727 9.372 2.244 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.231 8.538 3.304 1.00 0.00 O ATOM 284 CG2 THR A 23 0.368 10.344 1.838 1.00 0.00 C ATOM 0 H THR A 23 -1.441 10.486 4.678 1.00 0.00 H new ATOM 0 HA THR A 23 -2.309 10.768 1.863 1.00 0.00 H new ATOM 0 HB THR A 23 -1.004 8.753 1.391 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.294 9.019 4.155 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.250 9.787 1.523 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.017 10.964 1.013 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.624 10.979 2.686 1.00 0.00 H new ATOM 292 N THR A 24 -3.801 8.670 2.061 1.00 0.00 N ATOM 293 CA THR A 24 -4.879 7.749 2.297 1.00 0.00 C ATOM 294 C THR A 24 -4.726 6.482 1.463 1.00 0.00 C ATOM 295 O THR A 24 -4.257 6.543 0.334 1.00 0.00 O ATOM 296 CB THR A 24 -6.234 8.435 2.040 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.132 9.329 0.895 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.680 9.219 3.263 1.00 0.00 C ATOM 0 H THR A 24 -3.633 8.885 1.078 1.00 0.00 H new ATOM 0 HA THR A 24 -4.844 7.445 3.343 1.00 0.00 H new ATOM 0 HB THR A 24 -6.974 7.663 1.831 1.00 0.00 H new ATOM 0 HG1 THR A 24 -5.306 9.138 0.403 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.639 9.696 3.060 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.783 8.542 4.111 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.938 9.982 3.496 1.00 0.00 H new ATOM 306 N CYS A 25 -5.078 5.349 2.037 1.00 0.00 N ATOM 307 CA CYS A 25 -4.979 4.068 1.355 1.00 0.00 C ATOM 308 C CYS A 25 -6.045 3.966 0.288 1.00 0.00 C ATOM 309 O CYS A 25 -7.241 3.969 0.586 1.00 0.00 O ATOM 310 CB CYS A 25 -5.113 2.904 2.352 1.00 0.00 C ATOM 311 SG CYS A 25 -4.956 1.246 1.599 1.00 0.00 S ATOM 0 H CYS A 25 -5.441 5.287 2.988 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.997 4.003 0.886 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.351 3.013 3.124 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.081 2.975 2.847 1.00 0.00 H new ATOM 316 N GLN A 26 -5.620 3.920 -0.941 1.00 0.00 N ATOM 317 CA GLN A 26 -6.497 3.850 -2.067 1.00 0.00 C ATOM 318 C GLN A 26 -6.312 2.501 -2.722 1.00 0.00 C ATOM 319 O GLN A 26 -5.183 2.090 -2.995 1.00 0.00 O ATOM 320 CB GLN A 26 -6.119 4.954 -3.045 1.00 0.00 C ATOM 321 CG GLN A 26 -5.989 6.326 -2.397 1.00 0.00 C ATOM 322 CD GLN A 26 -7.282 6.922 -1.865 1.00 0.00 C ATOM 323 OE1 GLN A 26 -8.240 6.232 -1.506 1.00 0.00 O ATOM 324 NE2 GLN A 26 -7.282 8.214 -1.722 1.00 0.00 N ATOM 0 H GLN A 26 -4.631 3.930 -1.191 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.536 3.975 -1.763 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.174 4.696 -3.523 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.871 5.003 -3.832 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.277 6.255 -1.575 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.565 7.015 -3.127 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -6.477 8.761 -2.027 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.087 8.681 -1.304 1.00 0.00 H new ATOM 333 N VAL A 27 -7.374 1.807 -2.962 1.00 0.00 N ATOM 334 CA VAL A 27 -7.278 0.496 -3.555 1.00 0.00 C ATOM 335 C VAL A 27 -7.374 0.629 -5.068 1.00 0.00 C ATOM 336 O VAL A 27 -8.456 0.859 -5.615 1.00 0.00 O ATOM 337 CB VAL A 27 -8.375 -0.455 -3.022 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.149 -1.864 -3.517 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.420 -0.430 -1.504 1.00 0.00 C ATOM 0 H VAL A 27 -8.324 2.118 -2.760 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.317 0.059 -3.282 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.336 -0.106 -3.401 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -8.932 -2.516 -3.130 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.173 -1.875 -4.607 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.178 -2.219 -3.172 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.199 -1.106 -1.152 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.456 -0.748 -1.106 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.637 0.582 -1.163 1.00 0.00 H new ATOM 349 N LEU A 28 -6.244 0.514 -5.734 1.00 0.00 N ATOM 350 CA LEU A 28 -6.180 0.721 -7.176 1.00 0.00 C ATOM 351 C LEU A 28 -6.528 -0.555 -7.907 1.00 0.00 C ATOM 352 O LEU A 28 -7.177 -0.540 -8.949 1.00 0.00 O ATOM 353 CB LEU A 28 -4.775 1.160 -7.598 1.00 0.00 C ATOM 354 CG LEU A 28 -4.166 2.357 -6.864 1.00 0.00 C ATOM 355 CD1 LEU A 28 -2.839 2.717 -7.479 1.00 0.00 C ATOM 356 CD2 LEU A 28 -5.096 3.546 -6.888 1.00 0.00 C ATOM 0 H LEU A 28 -5.351 0.277 -5.303 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.897 1.501 -7.432 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.104 0.310 -7.473 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.799 1.393 -8.662 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.013 2.075 -5.822 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.413 3.570 -6.951 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.161 1.867 -7.404 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.982 2.975 -8.528 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.635 4.380 -6.359 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.290 3.835 -7.921 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -6.036 3.283 -6.402 1.00 0.00 H new ATOM 368 N ASN A 29 -6.088 -1.643 -7.360 1.00 0.00 N ATOM 369 CA ASN A 29 -6.299 -2.946 -7.925 1.00 0.00 C ATOM 370 C ASN A 29 -6.662 -3.840 -6.763 1.00 0.00 C ATOM 371 O ASN A 29 -6.437 -3.441 -5.632 1.00 0.00 O ATOM 372 CB ASN A 29 -5.004 -3.477 -8.593 1.00 0.00 C ATOM 373 CG ASN A 29 -4.447 -2.602 -9.711 1.00 0.00 C ATOM 374 OD1 ASN A 29 -3.581 -1.688 -9.365 1.00 0.00 O flip ATOM 375 ND2 ASN A 29 -4.788 -2.764 -10.881 1.00 0.00 N flip ATOM 0 H ASN A 29 -5.559 -1.655 -6.488 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.074 -2.918 -8.691 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.238 -3.590 -7.826 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.202 -4.471 -8.995 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.467 -3.487 -11.119 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.392 -2.175 -11.614 1.00 0.00 H new ATOM 382 N PRO A 30 -7.217 -5.047 -6.988 1.00 0.00 N ATOM 383 CA PRO A 30 -7.596 -5.947 -5.890 1.00 0.00 C ATOM 384 C PRO A 30 -6.422 -6.246 -4.935 1.00 0.00 C ATOM 385 O PRO A 30 -6.573 -6.219 -3.705 1.00 0.00 O ATOM 386 CB PRO A 30 -8.041 -7.219 -6.611 1.00 0.00 C ATOM 387 CG PRO A 30 -8.472 -6.755 -7.957 1.00 0.00 C ATOM 388 CD PRO A 30 -7.556 -5.622 -8.308 1.00 0.00 C ATOM 0 HA PRO A 30 -8.366 -5.509 -5.255 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.227 -7.940 -6.682 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -8.857 -7.711 -6.081 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.399 -7.559 -8.690 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.512 -6.428 -7.944 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.668 -5.970 -8.837 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.046 -4.892 -8.953 1.00 0.00 H new ATOM 396 N TYR A 31 -5.254 -6.502 -5.480 1.00 0.00 N ATOM 397 CA TYR A 31 -4.111 -6.785 -4.635 1.00 0.00 C ATOM 398 C TYR A 31 -3.237 -5.545 -4.456 1.00 0.00 C ATOM 399 O TYR A 31 -2.546 -5.405 -3.459 1.00 0.00 O ATOM 400 CB TYR A 31 -3.267 -7.949 -5.208 1.00 0.00 C ATOM 401 CG TYR A 31 -3.976 -9.302 -5.267 1.00 0.00 C ATOM 402 CD1 TYR A 31 -5.012 -9.547 -6.163 1.00 0.00 C ATOM 403 CD2 TYR A 31 -3.591 -10.332 -4.431 1.00 0.00 C ATOM 404 CE1 TYR A 31 -5.640 -10.779 -6.213 1.00 0.00 C ATOM 405 CE2 TYR A 31 -4.209 -11.568 -4.472 1.00 0.00 C ATOM 406 CZ TYR A 31 -5.232 -11.787 -5.363 1.00 0.00 C ATOM 407 OH TYR A 31 -5.850 -13.026 -5.407 1.00 0.00 O ATOM 0 H TYR A 31 -5.070 -6.521 -6.483 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.495 -7.083 -3.659 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.945 -7.682 -6.215 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.366 -8.055 -4.603 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -5.332 -8.761 -6.832 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -2.788 -10.168 -3.728 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.444 -10.951 -6.913 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -3.890 -12.357 -3.807 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.440 -13.620 -4.743 1.00 0.00 H new ATOM 417 N TYR A 32 -3.271 -4.637 -5.399 1.00 0.00 N ATOM 418 CA TYR A 32 -2.473 -3.446 -5.252 1.00 0.00 C ATOM 419 C TYR A 32 -3.264 -2.279 -4.659 1.00 0.00 C ATOM 420 O TYR A 32 -4.159 -1.722 -5.303 1.00 0.00 O ATOM 421 CB TYR A 32 -1.792 -3.055 -6.565 1.00 0.00 C ATOM 422 CG TYR A 32 -0.792 -1.929 -6.423 1.00 0.00 C ATOM 423 CD1 TYR A 32 -1.092 -0.637 -6.839 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.458 -2.164 -5.869 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.172 0.380 -6.707 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.378 -1.150 -5.733 1.00 0.00 C ATOM 427 CZ TYR A 32 1.057 0.118 -6.156 1.00 0.00 C ATOM 428 OH TYR A 32 1.967 1.132 -6.024 1.00 0.00 O ATOM 0 H TYR A 32 -3.825 -4.695 -6.253 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.689 -3.687 -4.534 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.285 -3.929 -6.975 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.555 -2.762 -7.286 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -2.059 -0.428 -7.271 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.713 -3.160 -5.539 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.417 1.379 -7.036 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.346 -1.349 -5.297 1.00 0.00 H new ATOM 0 HH TYR A 32 2.787 0.784 -5.616 1.00 0.00 H new ATOM 438 N SER A 33 -2.893 -1.883 -3.488 1.00 0.00 N ATOM 439 CA SER A 33 -3.463 -0.734 -2.846 1.00 0.00 C ATOM 440 C SER A 33 -2.320 0.256 -2.668 1.00 0.00 C ATOM 441 O SER A 33 -1.198 -0.170 -2.494 1.00 0.00 O ATOM 442 CB SER A 33 -4.042 -1.143 -1.490 1.00 0.00 C ATOM 443 OG SER A 33 -4.950 -2.236 -1.612 1.00 0.00 O ATOM 0 H SER A 33 -2.174 -2.352 -2.937 1.00 0.00 H new ATOM 0 HA SER A 33 -4.272 -0.295 -3.430 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.231 -1.417 -0.816 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.555 -0.292 -1.042 1.00 0.00 H new ATOM 0 HG SER A 33 -5.002 -2.715 -0.759 1.00 0.00 H new ATOM 449 N GLN A 34 -2.573 1.527 -2.732 1.00 0.00 N ATOM 450 CA GLN A 34 -1.518 2.517 -2.649 1.00 0.00 C ATOM 451 C GLN A 34 -1.945 3.722 -1.822 1.00 0.00 C ATOM 452 O GLN A 34 -3.072 4.178 -1.933 1.00 0.00 O ATOM 453 CB GLN A 34 -1.104 2.931 -4.068 1.00 0.00 C ATOM 454 CG GLN A 34 -0.204 4.146 -4.154 1.00 0.00 C ATOM 455 CD GLN A 34 0.304 4.380 -5.555 1.00 0.00 C ATOM 456 OE1 GLN A 34 -0.339 5.034 -6.360 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.492 3.919 -5.828 1.00 0.00 N ATOM 0 H GLN A 34 -3.509 1.917 -2.843 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.660 2.078 -2.140 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.596 2.090 -4.540 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -2.006 3.126 -4.649 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.751 5.026 -3.816 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.642 4.018 -3.479 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.001 3.376 -5.131 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.913 4.101 -6.739 1.00 0.00 H new ATOM 466 N CYS A 35 -1.063 4.200 -0.963 1.00 0.00 N ATOM 467 CA CYS A 35 -1.360 5.394 -0.195 1.00 0.00 C ATOM 468 C CYS A 35 -1.155 6.615 -1.058 1.00 0.00 C ATOM 469 O CYS A 35 -0.036 6.879 -1.536 1.00 0.00 O ATOM 470 CB CYS A 35 -0.491 5.526 1.050 1.00 0.00 C ATOM 471 SG CYS A 35 -0.496 4.084 2.145 1.00 0.00 S ATOM 0 H CYS A 35 -0.148 3.787 -0.781 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.397 5.311 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.535 5.723 0.739 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.825 6.395 1.617 1.00 0.00 H new ATOM 476 N LEU A 36 -2.210 7.332 -1.272 1.00 0.00 N ATOM 477 CA LEU A 36 -2.203 8.539 -2.028 1.00 0.00 C ATOM 478 C LEU A 36 -2.691 9.636 -1.141 1.00 0.00 C ATOM 479 O LEU A 36 -1.910 10.536 -0.839 1.00 0.00 O ATOM 480 CB LEU A 36 -3.059 8.431 -3.295 1.00 0.00 C ATOM 481 CG LEU A 36 -2.574 7.428 -4.353 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.563 7.339 -5.502 1.00 0.00 C ATOM 483 CD2 LEU A 36 -1.202 7.833 -4.875 1.00 0.00 C ATOM 484 OXT LEU A 36 -3.843 9.552 -0.651 1.00 0.00 O ATOM 0 H LEU A 36 -3.132 7.084 -0.912 1.00 0.00 H new ATOM 0 HA LEU A 36 -1.189 8.748 -2.368 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.073 8.158 -3.002 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -3.115 9.417 -3.757 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.499 6.447 -3.884 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.200 6.623 -6.240 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.531 7.011 -5.124 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.668 8.319 -5.968 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.871 7.114 -5.624 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.262 8.824 -5.325 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.490 7.852 -4.050 1.00 0.00 H new