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= -0.0522 USER MOD Set 1.2: A 34 GLN : amide:sc= -1.07 K(o=-1.1,f=-1.8!) USER MOD Set 2.1: A 24 THR OG1 : rot 83:sc= 0.545 USER MOD Set 2.2: A 26 GLN :FLIP amide:sc= 0.253 F(o=-0.0025,f=0.8) USER MOD Set 3.1: A 2 GLN : amide:sc= -2.22! K(o=-2!,f=-2.7) USER MOD Set 3.2: A 13 TYR OH : rot 30:sc= 0.192 USER MOD Single : A 1 THR N :NH3+ 153:sc= 0.275 (180deg=0.045) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.157 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 HIS : no HD1:sc= -1.34 X(o=-1.3,f=-1.6) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0.0493 K(o=0.049,f=-0.95) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0332 USER MOD Single : A 21 SER OG : rot 180:sc= 0.0175 USER MOD Single : A 23 THR OG1 : rot -46:sc= 0.454 USER MOD Single : A 29 ASN : amide:sc= -0.319 X(o=-0.32,f=-0.24) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 4.505 2.478 9.303 1.00 0.00 N ATOM 2 CA THR A 1 3.684 3.398 8.579 1.00 0.00 C ATOM 3 C THR A 1 4.049 3.325 7.106 1.00 0.00 C ATOM 4 O THR A 1 5.217 3.443 6.753 1.00 0.00 O ATOM 5 CB THR A 1 3.927 4.797 9.125 1.00 0.00 C ATOM 6 OG1 THR A 1 3.989 4.715 10.563 1.00 0.00 O ATOM 7 CG2 THR A 1 2.786 5.709 8.749 1.00 0.00 C ATOM 0 H1 THR A 1 4.617 2.809 10.283 1.00 0.00 H new ATOM 0 H2 THR A 1 4.057 1.539 9.304 1.00 0.00 H new ATOM 0 H3 THR A 1 5.439 2.416 8.850 1.00 0.00 H new ATOM 0 HA THR A 1 2.628 3.151 8.692 1.00 0.00 H new ATOM 0 HB THR A 1 4.855 5.192 8.711 1.00 0.00 H new ATOM 0 HG1 THR A 1 4.147 5.608 10.935 1.00 0.00 H new ATOM 0 HG21 THR A 1 2.972 6.707 9.146 1.00 0.00 H new ATOM 0 HG22 THR A 1 2.703 5.760 7.663 1.00 0.00 H new ATOM 0 HG23 THR A 1 1.857 5.320 9.166 1.00 0.00 H new ATOM 17 N GLN A 2 3.066 3.112 6.271 1.00 0.00 N ATOM 18 CA GLN A 2 3.278 2.973 4.852 1.00 0.00 C ATOM 19 C GLN A 2 3.599 4.332 4.241 1.00 0.00 C ATOM 20 O GLN A 2 2.881 5.317 4.481 1.00 0.00 O ATOM 21 CB GLN A 2 2.037 2.354 4.201 1.00 0.00 C ATOM 22 CG GLN A 2 2.182 2.054 2.719 1.00 0.00 C ATOM 23 CD GLN A 2 3.317 1.104 2.421 1.00 0.00 C ATOM 24 OE1 GLN A 2 4.434 1.521 2.187 1.00 0.00 O ATOM 25 NE2 GLN A 2 3.045 -0.156 2.438 1.00 0.00 N ATOM 0 H GLN A 2 2.090 3.029 6.557 1.00 0.00 H new ATOM 0 HA GLN A 2 4.125 2.311 4.672 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.792 1.429 4.723 1.00 0.00 H new ATOM 0 HB3 GLN A 2 1.194 3.031 4.340 1.00 0.00 H new ATOM 0 HG2 GLN A 2 1.251 1.628 2.347 1.00 0.00 H new ATOM 0 HG3 GLN A 2 2.344 2.987 2.179 1.00 0.00 H new ATOM 0 HE21 GLN A 2 2.095 -0.470 2.638 1.00 0.00 H new ATOM 0 HE22 GLN A 2 3.779 -0.839 2.251 1.00 0.00 H new ATOM 34 N SER A 3 4.689 4.385 3.503 1.00 0.00 N ATOM 35 CA SER A 3 5.136 5.592 2.869 1.00 0.00 C ATOM 36 C SER A 3 4.241 5.955 1.670 1.00 0.00 C ATOM 37 O SER A 3 3.429 5.130 1.206 1.00 0.00 O ATOM 38 CB SER A 3 6.637 5.480 2.471 1.00 0.00 C ATOM 39 OG SER A 3 6.946 4.535 1.387 1.00 0.00 O ATOM 0 H SER A 3 5.290 3.579 3.329 1.00 0.00 H new ATOM 0 HA SER A 3 5.050 6.410 3.584 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.989 6.469 2.176 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.206 5.189 3.354 1.00 0.00 H new ATOM 0 HG SER A 3 7.910 4.541 1.213 1.00 0.00 H new ATOM 44 N HIS A 4 4.375 7.183 1.177 1.00 0.00 N ATOM 45 CA HIS A 4 3.572 7.658 0.067 1.00 0.00 C ATOM 46 C HIS A 4 3.937 6.845 -1.166 1.00 0.00 C ATOM 47 O HIS A 4 5.117 6.642 -1.440 1.00 0.00 O ATOM 48 CB HIS A 4 3.818 9.167 -0.165 1.00 0.00 C ATOM 49 CG HIS A 4 2.826 9.848 -1.087 1.00 0.00 C ATOM 50 ND1 HIS A 4 3.047 11.076 -1.652 1.00 0.00 N ATOM 51 CD2 HIS A 4 1.574 9.502 -1.450 1.00 0.00 C ATOM 52 CE1 HIS A 4 1.976 11.462 -2.316 1.00 0.00 C ATOM 53 NE2 HIS A 4 1.058 10.517 -2.205 1.00 0.00 N ATOM 0 H HIS A 4 5.040 7.868 1.536 1.00 0.00 H new ATOM 0 HA HIS A 4 2.511 7.531 0.284 1.00 0.00 H new ATOM 0 HB2 HIS A 4 3.801 9.674 0.800 1.00 0.00 H new ATOM 0 HB3 HIS A 4 4.819 9.297 -0.575 1.00 0.00 H new ATOM 0 HD2 HIS A 4 1.068 8.584 -1.190 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.867 12.390 -2.857 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.124 10.542 -2.613 1.00 0.00 H new ATOM 62 N TYR A 5 2.909 6.344 -1.859 1.00 0.00 N ATOM 63 CA TYR A 5 3.044 5.475 -3.038 1.00 0.00 C ATOM 64 C TYR A 5 3.353 4.031 -2.655 1.00 0.00 C ATOM 65 O TYR A 5 3.619 3.191 -3.518 1.00 0.00 O ATOM 66 CB TYR A 5 4.027 6.006 -4.109 1.00 0.00 C ATOM 67 CG TYR A 5 3.556 7.249 -4.825 1.00 0.00 C ATOM 68 CD1 TYR A 5 2.725 7.153 -5.929 1.00 0.00 C ATOM 69 CD2 TYR A 5 3.943 8.513 -4.405 1.00 0.00 C ATOM 70 CE1 TYR A 5 2.293 8.278 -6.598 1.00 0.00 C ATOM 71 CE2 TYR A 5 3.513 9.643 -5.068 1.00 0.00 C ATOM 72 CZ TYR A 5 2.687 9.522 -6.160 1.00 0.00 C ATOM 73 OH TYR A 5 2.252 10.654 -6.823 1.00 0.00 O ATOM 0 H TYR A 5 1.938 6.534 -1.612 1.00 0.00 H new ATOM 0 HA TYR A 5 2.063 5.492 -3.512 1.00 0.00 H new ATOM 0 HB2 TYR A 5 4.985 6.216 -3.633 1.00 0.00 H new ATOM 0 HB3 TYR A 5 4.202 5.221 -4.845 1.00 0.00 H new ATOM 0 HD1 TYR A 5 2.410 6.179 -6.272 1.00 0.00 H new ATOM 0 HD2 TYR A 5 4.590 8.614 -3.546 1.00 0.00 H new ATOM 0 HE1 TYR A 5 1.650 8.184 -7.460 1.00 0.00 H new ATOM 0 HE2 TYR A 5 3.824 10.620 -4.730 1.00 0.00 H new ATOM 0 HH TYR A 5 2.620 11.451 -6.386 1.00 0.00 H new ATOM 83 N GLY A 6 3.281 3.740 -1.375 1.00 0.00 N ATOM 84 CA GLY A 6 3.475 2.392 -0.918 1.00 0.00 C ATOM 85 C GLY A 6 2.188 1.606 -0.995 1.00 0.00 C ATOM 86 O GLY A 6 1.091 2.200 -1.057 1.00 0.00 O ATOM 0 H GLY A 6 3.090 4.419 -0.639 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.240 1.905 -1.523 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.839 2.401 0.109 1.00 0.00 H new ATOM 90 N GLN A 7 2.298 0.294 -0.982 1.00 0.00 N ATOM 91 CA GLN A 7 1.148 -0.573 -1.089 1.00 0.00 C ATOM 92 C GLN A 7 0.454 -0.664 0.267 1.00 0.00 C ATOM 93 O GLN A 7 0.920 -1.328 1.158 1.00 0.00 O ATOM 94 CB GLN A 7 1.566 -1.956 -1.593 1.00 0.00 C ATOM 95 CG GLN A 7 0.416 -2.830 -2.071 1.00 0.00 C ATOM 96 CD GLN A 7 0.900 -4.155 -2.639 1.00 0.00 C ATOM 97 OE1 GLN A 7 2.019 -4.253 -3.135 1.00 0.00 O ATOM 98 NE2 GLN A 7 0.058 -5.151 -2.647 1.00 0.00 N ATOM 0 H GLN A 7 3.187 -0.199 -0.897 1.00 0.00 H new ATOM 0 HA GLN A 7 0.446 -0.158 -1.812 1.00 0.00 H new ATOM 0 HB2 GLN A 7 2.275 -1.831 -2.412 1.00 0.00 H new ATOM 0 HB3 GLN A 7 2.092 -2.476 -0.793 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -0.264 -3.019 -1.240 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -0.152 -2.296 -2.833 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -0.865 -5.042 -2.228 1.00 0.00 H new ATOM 0 HE22 GLN A 7 0.323 -6.039 -3.073 1.00 0.00 H new ATOM 107 N CYS A 8 -0.676 -0.032 0.385 1.00 0.00 N ATOM 108 CA CYS A 8 -1.355 0.138 1.682 1.00 0.00 C ATOM 109 C CYS A 8 -2.113 -1.082 2.167 1.00 0.00 C ATOM 110 O CYS A 8 -2.807 -1.020 3.179 1.00 0.00 O ATOM 111 CB CYS A 8 -2.283 1.322 1.632 1.00 0.00 C ATOM 112 SG CYS A 8 -3.452 1.275 0.248 1.00 0.00 S ATOM 0 H CYS A 8 -1.171 0.388 -0.401 1.00 0.00 H new ATOM 0 HA CYS A 8 -0.556 0.301 2.405 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.842 1.374 2.566 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -1.690 2.234 1.564 1.00 0.00 H new ATOM 117 N GLY A 9 -2.004 -2.169 1.477 1.00 0.00 N ATOM 118 CA GLY A 9 -2.656 -3.336 1.946 1.00 0.00 C ATOM 119 C GLY A 9 -3.663 -3.856 0.998 1.00 0.00 C ATOM 120 O GLY A 9 -4.837 -3.508 1.072 1.00 0.00 O ATOM 0 H GLY A 9 -1.481 -2.270 0.607 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.912 -4.109 2.137 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.140 -3.117 2.898 1.00 0.00 H new ATOM 124 N GLY A 10 -3.205 -4.647 0.089 1.00 0.00 N ATOM 125 CA GLY A 10 -4.082 -5.329 -0.791 1.00 0.00 C ATOM 126 C GLY A 10 -4.262 -6.714 -0.275 1.00 0.00 C ATOM 127 O GLY A 10 -3.682 -7.056 0.773 1.00 0.00 O ATOM 0 H GLY A 10 -2.214 -4.837 -0.063 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -5.042 -4.815 -0.847 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -3.671 -5.348 -1.800 1.00 0.00 H new ATOM 131 N ILE A 11 -5.020 -7.515 -0.964 1.00 0.00 N ATOM 132 CA ILE A 11 -5.249 -8.887 -0.554 1.00 0.00 C ATOM 133 C ILE A 11 -3.915 -9.650 -0.502 1.00 0.00 C ATOM 134 O ILE A 11 -3.261 -9.851 -1.531 1.00 0.00 O ATOM 135 CB ILE A 11 -6.214 -9.608 -1.524 1.00 0.00 C ATOM 136 CG1 ILE A 11 -7.538 -8.834 -1.641 1.00 0.00 C ATOM 137 CG2 ILE A 11 -6.457 -11.048 -1.058 1.00 0.00 C ATOM 138 CD1 ILE A 11 -8.492 -9.395 -2.675 1.00 0.00 C ATOM 0 H ILE A 11 -5.499 -7.247 -1.823 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.703 -8.869 0.437 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.757 -9.643 -2.513 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.032 -8.832 -0.670 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -7.319 -7.796 -1.890 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.138 -11.544 -1.750 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -5.510 -11.587 -1.032 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -6.896 -11.038 -0.060 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.401 -8.794 -2.696 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.019 -9.372 -3.657 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -8.744 -10.424 -2.418 1.00 0.00 H new ATOM 150 N GLY A 12 -3.493 -10.008 0.686 1.00 0.00 N ATOM 151 CA GLY A 12 -2.271 -10.756 0.832 1.00 0.00 C ATOM 152 C GLY A 12 -1.130 -9.925 1.401 1.00 0.00 C ATOM 153 O GLY A 12 -0.170 -10.471 1.944 1.00 0.00 O ATOM 0 H GLY A 12 -3.974 -9.795 1.560 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.451 -11.611 1.484 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.975 -11.152 -0.140 1.00 0.00 H new ATOM 157 N TYR A 13 -1.246 -8.617 1.314 1.00 0.00 N ATOM 158 CA TYR A 13 -0.200 -7.733 1.805 1.00 0.00 C ATOM 159 C TYR A 13 -0.403 -7.538 3.300 1.00 0.00 C ATOM 160 O TYR A 13 -1.397 -6.949 3.727 1.00 0.00 O ATOM 161 CB TYR A 13 -0.248 -6.383 1.067 1.00 0.00 C ATOM 162 CG TYR A 13 0.929 -5.452 1.339 1.00 0.00 C ATOM 163 CD1 TYR A 13 2.027 -5.438 0.490 1.00 0.00 C ATOM 164 CD2 TYR A 13 0.936 -4.581 2.423 1.00 0.00 C ATOM 165 CE1 TYR A 13 3.094 -4.593 0.707 1.00 0.00 C ATOM 166 CE2 TYR A 13 2.008 -3.735 2.647 1.00 0.00 C ATOM 167 CZ TYR A 13 3.082 -3.743 1.781 1.00 0.00 C ATOM 168 OH TYR A 13 4.146 -2.885 1.981 1.00 0.00 O ATOM 0 H TYR A 13 -2.051 -8.139 0.909 1.00 0.00 H new ATOM 0 HA TYR A 13 0.780 -8.174 1.621 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.299 -6.575 -0.005 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.169 -5.869 1.343 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.046 -6.104 -0.360 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.094 -4.565 3.099 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.937 -4.601 0.032 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.004 -3.070 3.498 1.00 0.00 H new ATOM 0 HH TYR A 13 4.544 -2.651 1.117 1.00 0.00 H new ATOM 178 N SER A 14 0.507 -8.043 4.083 1.00 0.00 N ATOM 179 CA SER A 14 0.386 -7.992 5.518 1.00 0.00 C ATOM 180 C SER A 14 1.399 -7.039 6.156 1.00 0.00 C ATOM 181 O SER A 14 1.564 -7.018 7.385 1.00 0.00 O ATOM 182 CB SER A 14 0.566 -9.374 6.055 1.00 0.00 C ATOM 183 OG SER A 14 -0.273 -10.296 5.362 1.00 0.00 O ATOM 0 H SER A 14 1.354 -8.502 3.748 1.00 0.00 H new ATOM 0 HA SER A 14 -0.602 -7.607 5.768 1.00 0.00 H new ATOM 0 HB2 SER A 14 1.608 -9.676 5.954 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.331 -9.390 7.119 1.00 0.00 H new ATOM 0 HG SER A 14 -0.140 -11.196 5.726 1.00 0.00 H new ATOM 189 N GLY A 15 2.070 -6.262 5.327 1.00 0.00 N ATOM 190 CA GLY A 15 3.044 -5.311 5.821 1.00 0.00 C ATOM 191 C GLY A 15 2.406 -4.000 6.275 1.00 0.00 C ATOM 192 O GLY A 15 1.305 -4.009 6.835 1.00 0.00 O ATOM 0 H GLY A 15 1.958 -6.271 4.313 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.588 -5.754 6.655 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.774 -5.104 5.038 1.00 0.00 H new ATOM 196 N PRO A 16 3.063 -2.856 6.039 1.00 0.00 N ATOM 197 CA PRO A 16 2.546 -1.554 6.455 1.00 0.00 C ATOM 198 C PRO A 16 1.268 -1.154 5.694 1.00 0.00 C ATOM 199 O PRO A 16 1.283 -0.889 4.488 1.00 0.00 O ATOM 200 CB PRO A 16 3.698 -0.583 6.170 1.00 0.00 C ATOM 201 CG PRO A 16 4.543 -1.267 5.148 1.00 0.00 C ATOM 202 CD PRO A 16 4.366 -2.744 5.355 1.00 0.00 C ATOM 0 HA PRO A 16 2.247 -1.556 7.503 1.00 0.00 H new ATOM 0 HB2 PRO A 16 3.325 0.371 5.798 1.00 0.00 H new ATOM 0 HB3 PRO A 16 4.268 -0.372 7.075 1.00 0.00 H new ATOM 0 HG2 PRO A 16 4.241 -0.979 4.141 1.00 0.00 H new ATOM 0 HG3 PRO A 16 5.590 -0.984 5.260 1.00 0.00 H new ATOM 0 HD2 PRO A 16 4.367 -3.283 4.407 1.00 0.00 H new ATOM 0 HD3 PRO A 16 5.171 -3.161 5.960 1.00 0.00 H new ATOM 210 N THR A 17 0.176 -1.168 6.395 1.00 0.00 N ATOM 211 CA THR A 17 -1.107 -0.842 5.841 1.00 0.00 C ATOM 212 C THR A 17 -1.554 0.578 6.208 1.00 0.00 C ATOM 213 O THR A 17 -2.258 1.238 5.438 1.00 0.00 O ATOM 214 CB THR A 17 -2.136 -1.881 6.306 1.00 0.00 C ATOM 215 OG1 THR A 17 -1.975 -2.113 7.729 1.00 0.00 O ATOM 216 CG2 THR A 17 -1.935 -3.190 5.562 1.00 0.00 C ATOM 0 H THR A 17 0.148 -1.410 7.385 1.00 0.00 H new ATOM 0 HA THR A 17 -1.027 -0.868 4.754 1.00 0.00 H new ATOM 0 HB THR A 17 -3.138 -1.503 6.100 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.632 -2.775 8.029 1.00 0.00 H new ATOM 0 HG21 THR A 17 -2.672 -3.918 5.902 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.057 -3.023 4.492 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.932 -3.570 5.758 1.00 0.00 H new ATOM 224 N VAL A 18 -1.135 1.052 7.365 1.00 0.00 N ATOM 225 CA VAL A 18 -1.504 2.381 7.812 1.00 0.00 C ATOM 226 C VAL A 18 -0.627 3.410 7.124 1.00 0.00 C ATOM 227 O VAL A 18 0.593 3.426 7.316 1.00 0.00 O ATOM 228 CB VAL A 18 -1.401 2.525 9.359 1.00 0.00 C ATOM 229 CG1 VAL A 18 -1.749 3.943 9.811 1.00 0.00 C ATOM 230 CG2 VAL A 18 -2.317 1.518 10.045 1.00 0.00 C ATOM 0 H VAL A 18 -0.539 0.537 8.013 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.547 2.550 7.543 1.00 0.00 H new ATOM 0 HB VAL A 18 -0.369 2.323 9.645 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -1.667 4.009 10.896 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -1.060 4.651 9.351 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.769 4.181 9.509 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -2.235 1.629 11.126 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.348 1.696 9.739 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.024 0.507 9.761 1.00 0.00 H new ATOM 240 N CYS A 19 -1.247 4.228 6.310 1.00 0.00 N ATOM 241 CA CYS A 19 -0.561 5.250 5.550 1.00 0.00 C ATOM 242 C CYS A 19 -0.142 6.404 6.443 1.00 0.00 C ATOM 243 O CYS A 19 -0.783 6.678 7.480 1.00 0.00 O ATOM 244 CB CYS A 19 -1.468 5.760 4.435 1.00 0.00 C ATOM 245 SG CYS A 19 -2.131 4.444 3.366 1.00 0.00 S ATOM 0 H CYS A 19 -2.255 4.205 6.153 1.00 0.00 H new ATOM 0 HA CYS A 19 0.337 4.810 5.117 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.299 6.308 4.878 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.911 6.467 3.821 1.00 0.00 H new ATOM 250 N ALA A 20 0.940 7.058 6.060 1.00 0.00 N ATOM 251 CA ALA A 20 1.457 8.200 6.783 1.00 0.00 C ATOM 252 C ALA A 20 0.491 9.367 6.712 1.00 0.00 C ATOM 253 O ALA A 20 -0.276 9.490 5.742 1.00 0.00 O ATOM 254 CB ALA A 20 2.810 8.599 6.232 1.00 0.00 C ATOM 0 H ALA A 20 1.485 6.809 5.235 1.00 0.00 H new ATOM 0 HA ALA A 20 1.573 7.920 7.830 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.188 9.459 6.784 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.505 7.766 6.337 1.00 0.00 H new ATOM 0 HB3 ALA A 20 2.711 8.859 5.178 1.00 0.00 H new ATOM 260 N SER A 21 0.532 10.202 7.733 1.00 0.00 N ATOM 261 CA SER A 21 -0.308 11.376 7.866 1.00 0.00 C ATOM 262 C SER A 21 -0.301 12.223 6.588 1.00 0.00 C ATOM 263 O SER A 21 0.752 12.729 6.159 1.00 0.00 O ATOM 264 CB SER A 21 0.202 12.193 9.046 1.00 0.00 C ATOM 265 OG SER A 21 0.339 11.364 10.202 1.00 0.00 O ATOM 0 H SER A 21 1.172 10.077 8.518 1.00 0.00 H new ATOM 0 HA SER A 21 -1.338 11.063 8.035 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.163 12.643 8.797 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.488 13.010 9.256 1.00 0.00 H new ATOM 0 HG SER A 21 0.669 11.901 10.952 1.00 0.00 H new ATOM 271 N GLY A 22 -1.461 12.324 5.968 1.00 0.00 N ATOM 272 CA GLY A 22 -1.601 13.091 4.762 1.00 0.00 C ATOM 273 C GLY A 22 -1.917 12.218 3.570 1.00 0.00 C ATOM 274 O GLY A 22 -2.380 12.705 2.535 1.00 0.00 O ATOM 0 H GLY A 22 -2.321 11.878 6.288 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.393 13.829 4.891 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.680 13.642 4.574 1.00 0.00 H new ATOM 278 N THR A 23 -1.688 10.928 3.704 1.00 0.00 N ATOM 279 CA THR A 23 -1.937 10.006 2.604 1.00 0.00 C ATOM 280 C THR A 23 -2.999 8.992 2.995 1.00 0.00 C ATOM 281 O THR A 23 -3.124 8.648 4.175 1.00 0.00 O ATOM 282 CB THR A 23 -0.635 9.272 2.163 1.00 0.00 C ATOM 283 OG1 THR A 23 -0.087 8.506 3.245 1.00 0.00 O ATOM 284 CG2 THR A 23 0.409 10.267 1.705 1.00 0.00 C ATOM 0 H THR A 23 -1.333 10.492 4.555 1.00 0.00 H new ATOM 0 HA THR A 23 -2.294 10.593 1.757 1.00 0.00 H new ATOM 0 HB THR A 23 -0.900 8.607 1.341 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.082 9.049 4.061 1.00 0.00 H new ATOM 0 HG21 THR A 23 1.310 9.735 1.401 1.00 0.00 H new ATOM 0 HG22 THR A 23 0.022 10.837 0.860 1.00 0.00 H new ATOM 0 HG23 THR A 23 0.647 10.947 2.523 1.00 0.00 H new ATOM 292 N THR A 24 -3.770 8.537 2.045 1.00 0.00 N ATOM 293 CA THR A 24 -4.793 7.556 2.326 1.00 0.00 C ATOM 294 C THR A 24 -4.709 6.381 1.371 1.00 0.00 C ATOM 295 O THR A 24 -4.241 6.523 0.232 1.00 0.00 O ATOM 296 CB THR A 24 -6.206 8.173 2.316 1.00 0.00 C ATOM 297 OG1 THR A 24 -6.328 9.102 1.228 1.00 0.00 O ATOM 298 CG2 THR A 24 -6.517 8.866 3.633 1.00 0.00 C ATOM 0 H THR A 24 -3.713 8.827 1.069 1.00 0.00 H new ATOM 0 HA THR A 24 -4.607 7.187 3.335 1.00 0.00 H new ATOM 0 HB THR A 24 -6.926 7.366 2.184 1.00 0.00 H new ATOM 0 HG1 THR A 24 -6.539 8.615 0.404 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.520 9.290 3.593 1.00 0.00 H new ATOM 0 HG22 THR A 24 -6.461 8.143 4.447 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.793 9.662 3.805 1.00 0.00 H new ATOM 306 N CYS A 25 -5.128 5.237 1.842 1.00 0.00 N ATOM 307 CA CYS A 25 -5.081 4.017 1.086 1.00 0.00 C ATOM 308 C CYS A 25 -6.100 4.035 -0.034 1.00 0.00 C ATOM 309 O CYS A 25 -7.308 4.051 0.207 1.00 0.00 O ATOM 310 CB CYS A 25 -5.335 2.815 2.001 1.00 0.00 C ATOM 311 SG CYS A 25 -5.255 1.209 1.148 1.00 0.00 S ATOM 0 H CYS A 25 -5.518 5.126 2.778 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.087 3.929 0.648 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.602 2.824 2.808 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.317 2.922 2.461 1.00 0.00 H new ATOM 316 N GLN A 26 -5.621 4.083 -1.237 1.00 0.00 N ATOM 317 CA GLN A 26 -6.459 4.037 -2.382 1.00 0.00 C ATOM 318 C GLN A 26 -6.373 2.643 -2.948 1.00 0.00 C ATOM 319 O GLN A 26 -5.289 2.196 -3.354 1.00 0.00 O ATOM 320 CB GLN A 26 -5.991 5.043 -3.438 1.00 0.00 C ATOM 321 CG GLN A 26 -5.841 6.466 -2.926 1.00 0.00 C ATOM 322 CD GLN A 26 -7.118 7.069 -2.383 1.00 0.00 C ATOM 323 OE1 GLN A 26 -6.972 7.924 -1.415 1.00 0.00 O flip ATOM 324 NE2 GLN A 26 -8.234 6.754 -2.828 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.626 4.156 -1.449 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.482 4.290 -2.104 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.033 4.711 -3.839 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.701 5.040 -4.265 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.084 6.480 -2.142 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -5.472 7.095 -3.736 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -8.308 6.079 -3.589 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -9.077 7.171 -2.432 1.00 0.00 H new ATOM 333 N VAL A 27 -7.460 1.940 -2.935 1.00 0.00 N ATOM 334 CA VAL A 27 -7.485 0.610 -3.486 1.00 0.00 C ATOM 335 C VAL A 27 -7.580 0.714 -5.000 1.00 0.00 C ATOM 336 O VAL A 27 -8.656 0.911 -5.565 1.00 0.00 O ATOM 337 CB VAL A 27 -8.647 -0.249 -2.919 1.00 0.00 C ATOM 338 CG1 VAL A 27 -8.605 -1.655 -3.498 1.00 0.00 C ATOM 339 CG2 VAL A 27 -8.572 -0.309 -1.400 1.00 0.00 C ATOM 0 H VAL A 27 -8.348 2.260 -2.549 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.565 0.101 -3.199 1.00 0.00 H new ATOM 0 HB VAL A 27 -9.588 0.219 -3.207 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -9.427 -2.242 -3.089 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -8.700 -1.605 -4.583 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -7.658 -2.127 -3.238 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -9.394 -0.915 -1.019 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -7.623 -0.754 -1.100 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.645 0.699 -0.992 1.00 0.00 H new ATOM 349 N LEU A 28 -6.444 0.651 -5.637 1.00 0.00 N ATOM 350 CA LEU A 28 -6.347 0.782 -7.080 1.00 0.00 C ATOM 351 C LEU A 28 -6.865 -0.462 -7.749 1.00 0.00 C ATOM 352 O LEU A 28 -7.716 -0.411 -8.644 1.00 0.00 O ATOM 353 CB LEU A 28 -4.880 0.999 -7.488 1.00 0.00 C ATOM 354 CG LEU A 28 -4.225 2.297 -7.016 1.00 0.00 C ATOM 355 CD1 LEU A 28 -2.751 2.287 -7.345 1.00 0.00 C ATOM 356 CD2 LEU A 28 -4.871 3.470 -7.694 1.00 0.00 C ATOM 0 H LEU A 28 -5.547 0.506 -5.173 1.00 0.00 H new ATOM 0 HA LEU A 28 -6.945 1.638 -7.393 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.293 0.163 -7.108 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.820 0.962 -8.576 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.354 2.379 -5.937 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.296 3.217 -7.004 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.273 1.444 -6.846 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.619 2.193 -8.423 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.400 4.392 -7.353 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.750 3.378 -8.773 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.933 3.493 -7.448 1.00 0.00 H new ATOM 368 N ASN A 29 -6.387 -1.560 -7.261 1.00 0.00 N ATOM 369 CA ASN A 29 -6.630 -2.860 -7.808 1.00 0.00 C ATOM 370 C ASN A 29 -6.964 -3.760 -6.636 1.00 0.00 C ATOM 371 O ASN A 29 -6.763 -3.348 -5.504 1.00 0.00 O ATOM 372 CB ASN A 29 -5.343 -3.332 -8.523 1.00 0.00 C ATOM 373 CG ASN A 29 -4.985 -2.494 -9.749 1.00 0.00 C ATOM 374 OD1 ASN A 29 -5.856 -2.048 -10.494 1.00 0.00 O ATOM 375 ND2 ASN A 29 -3.720 -2.213 -9.933 1.00 0.00 N ATOM 0 H ASN A 29 -5.790 -1.579 -6.434 1.00 0.00 H new ATOM 0 HA ASN A 29 -7.445 -2.869 -8.531 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.513 -3.302 -7.817 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -5.466 -4.372 -8.827 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.438 -1.612 -10.708 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.016 -2.595 -9.302 1.00 0.00 H new ATOM 382 N PRO A 30 -7.489 -4.977 -6.856 1.00 0.00 N ATOM 383 CA PRO A 30 -7.866 -5.878 -5.756 1.00 0.00 C ATOM 384 C PRO A 30 -6.699 -6.207 -4.813 1.00 0.00 C ATOM 385 O PRO A 30 -6.864 -6.235 -3.584 1.00 0.00 O ATOM 386 CB PRO A 30 -8.344 -7.143 -6.472 1.00 0.00 C ATOM 387 CG PRO A 30 -8.741 -6.681 -7.827 1.00 0.00 C ATOM 388 CD PRO A 30 -7.797 -5.574 -8.174 1.00 0.00 C ATOM 0 HA PRO A 30 -8.618 -5.420 -5.113 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -7.553 -7.891 -6.524 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -9.183 -7.602 -5.948 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -8.675 -7.493 -8.552 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -9.773 -6.331 -7.834 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -6.900 -5.948 -8.668 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -8.254 -4.850 -8.849 1.00 0.00 H new ATOM 396 N TYR A 31 -5.529 -6.439 -5.369 1.00 0.00 N ATOM 397 CA TYR A 31 -4.393 -6.790 -4.548 1.00 0.00 C ATOM 398 C TYR A 31 -3.425 -5.614 -4.439 1.00 0.00 C ATOM 399 O TYR A 31 -2.693 -5.498 -3.454 1.00 0.00 O ATOM 400 CB TYR A 31 -3.673 -8.036 -5.134 1.00 0.00 C ATOM 401 CG TYR A 31 -4.562 -9.274 -5.265 1.00 0.00 C ATOM 402 CD1 TYR A 31 -4.490 -10.302 -4.346 1.00 0.00 C ATOM 403 CD2 TYR A 31 -5.489 -9.393 -6.298 1.00 0.00 C ATOM 404 CE1 TYR A 31 -5.309 -11.412 -4.441 1.00 0.00 C ATOM 405 CE2 TYR A 31 -6.307 -10.499 -6.400 1.00 0.00 C ATOM 406 CZ TYR A 31 -6.214 -11.504 -5.466 1.00 0.00 C ATOM 407 OH TYR A 31 -7.047 -12.604 -5.554 1.00 0.00 O ATOM 0 H TYR A 31 -5.342 -6.392 -6.371 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.749 -7.032 -3.547 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.276 -7.783 -6.117 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.821 -8.281 -4.500 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.779 -10.238 -3.536 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.569 -8.605 -7.032 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.236 -12.204 -3.710 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -7.017 -10.575 -7.210 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.628 -12.512 -6.338 1.00 0.00 H new ATOM 417 N TYR A 32 -3.419 -4.740 -5.428 1.00 0.00 N ATOM 418 CA TYR A 32 -2.585 -3.559 -5.345 1.00 0.00 C ATOM 419 C TYR A 32 -3.356 -2.354 -4.823 1.00 0.00 C ATOM 420 O TYR A 32 -4.247 -1.833 -5.494 1.00 0.00 O ATOM 421 CB TYR A 32 -1.883 -3.233 -6.663 1.00 0.00 C ATOM 422 CG TYR A 32 -0.850 -2.133 -6.515 1.00 0.00 C ATOM 423 CD1 TYR A 32 -1.010 -0.894 -7.120 1.00 0.00 C ATOM 424 CD2 TYR A 32 0.277 -2.340 -5.745 1.00 0.00 C ATOM 425 CE1 TYR A 32 -0.061 0.104 -6.954 1.00 0.00 C ATOM 426 CE2 TYR A 32 1.224 -1.358 -5.575 1.00 0.00 C ATOM 427 CZ TYR A 32 1.058 -0.142 -6.177 1.00 0.00 C ATOM 428 OH TYR A 32 2.011 0.831 -6.004 1.00 0.00 O ATOM 0 H TYR A 32 -3.971 -4.823 -6.282 1.00 0.00 H new ATOM 0 HA TYR A 32 -1.804 -3.796 -4.622 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -1.399 -4.132 -7.045 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -2.626 -2.932 -7.402 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -1.883 -0.705 -7.727 1.00 0.00 H new ATOM 0 HD2 TYR A 32 0.418 -3.297 -5.264 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -0.194 1.066 -7.427 1.00 0.00 H new ATOM 0 HE2 TYR A 32 2.097 -1.547 -4.967 1.00 0.00 H new ATOM 0 HH TYR A 32 2.727 0.489 -5.429 1.00 0.00 H new ATOM 438 N SER A 33 -2.980 -1.890 -3.687 1.00 0.00 N ATOM 439 CA SER A 33 -3.577 -0.737 -3.092 1.00 0.00 C ATOM 440 C SER A 33 -2.435 0.222 -2.784 1.00 0.00 C ATOM 441 O SER A 33 -1.359 -0.236 -2.460 1.00 0.00 O ATOM 442 CB SER A 33 -4.305 -1.184 -1.824 1.00 0.00 C ATOM 443 OG SER A 33 -5.174 -2.272 -2.115 1.00 0.00 O ATOM 0 H SER A 33 -2.234 -2.305 -3.129 1.00 0.00 H new ATOM 0 HA SER A 33 -4.303 -0.244 -3.738 1.00 0.00 H new ATOM 0 HB2 SER A 33 -3.581 -1.480 -1.065 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.877 -0.353 -1.412 1.00 0.00 H new ATOM 0 HG SER A 33 -5.634 -2.551 -1.296 1.00 0.00 H new ATOM 449 N GLN A 34 -2.637 1.511 -2.888 1.00 0.00 N ATOM 450 CA GLN A 34 -1.537 2.457 -2.715 1.00 0.00 C ATOM 451 C GLN A 34 -1.932 3.680 -1.870 1.00 0.00 C ATOM 452 O GLN A 34 -3.029 4.201 -2.005 1.00 0.00 O ATOM 453 CB GLN A 34 -1.014 2.877 -4.096 1.00 0.00 C ATOM 454 CG GLN A 34 -0.007 4.004 -4.076 1.00 0.00 C ATOM 455 CD GLN A 34 0.582 4.284 -5.430 1.00 0.00 C ATOM 456 OE1 GLN A 34 0.061 5.070 -6.200 1.00 0.00 O ATOM 457 NE2 GLN A 34 1.685 3.677 -5.715 1.00 0.00 N ATOM 0 H GLN A 34 -3.541 1.938 -3.090 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.744 1.957 -2.159 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.559 2.010 -4.576 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.861 3.176 -4.714 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.487 4.907 -3.700 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.795 3.756 -3.380 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.095 3.024 -5.047 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.146 3.850 -6.608 1.00 0.00 H new ATOM 466 N CYS A 35 -1.036 4.106 -0.979 1.00 0.00 N ATOM 467 CA CYS A 35 -1.266 5.312 -0.184 1.00 0.00 C ATOM 468 C CYS A 35 -0.982 6.529 -1.024 1.00 0.00 C ATOM 469 O CYS A 35 0.169 6.763 -1.436 1.00 0.00 O ATOM 470 CB CYS A 35 -0.387 5.371 1.071 1.00 0.00 C ATOM 471 SG CYS A 35 -0.560 3.957 2.183 1.00 0.00 S ATOM 0 H CYS A 35 -0.150 3.637 -0.791 1.00 0.00 H new ATOM 0 HA CYS A 35 -2.307 5.287 0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.656 5.449 0.764 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.625 6.281 1.622 1.00 0.00 H new ATOM 476 N LEU A 36 -1.994 7.287 -1.277 1.00 0.00 N ATOM 477 CA LEU A 36 -1.894 8.476 -2.056 1.00 0.00 C ATOM 478 C LEU A 36 -2.263 9.651 -1.216 1.00 0.00 C ATOM 479 O LEU A 36 -1.474 10.616 -1.169 1.00 0.00 O ATOM 480 CB LEU A 36 -2.740 8.388 -3.326 1.00 0.00 C ATOM 481 CG LEU A 36 -2.224 7.413 -4.388 1.00 0.00 C ATOM 482 CD1 LEU A 36 -3.191 7.303 -5.551 1.00 0.00 C ATOM 483 CD2 LEU A 36 -0.861 7.861 -4.888 1.00 0.00 C ATOM 484 OXT LEU A 36 -3.289 9.573 -0.512 1.00 0.00 O ATOM 0 H LEU A 36 -2.937 7.093 -0.940 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.863 8.599 -2.387 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.753 8.095 -3.049 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -2.805 9.382 -3.769 1.00 0.00 H new ATOM 0 HG LEU A 36 -2.135 6.429 -3.927 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.796 6.603 -6.288 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -4.155 6.944 -5.190 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -3.318 8.282 -6.012 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.502 7.161 -5.643 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.943 8.856 -5.325 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.159 7.887 -4.055 1.00 0.00 H new