USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 225 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 14 THR OG1 : rot -161:sc= -1.23 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS :FLIP no HD1:sc= -2.81 F(o=-5.3!,f=-2.8) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 44:sc= -0.859 USER MOD Single : A 22 TYR OH : rot 165:sc= -0.0479 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -1.25! F(o=-2.2,f=-1.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 -4.999 8.251 -11.078 1.00 0.00 N ATOM 60 CA GLY A 7 -4.424 7.072 -10.452 1.00 0.00 C ATOM 61 C GLY A 7 -5.518 6.156 -9.900 1.00 0.00 C ATOM 62 O GLY A 7 -6.617 6.613 -9.589 1.00 0.00 O ATOM 0 HA2 GLY A 7 -3.821 6.527 -11.179 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.756 7.373 -9.645 1.00 0.00 H new ATOM 66 N ARG A 8 -5.179 4.879 -9.794 1.00 0.00 N ATOM 67 CA ARG A 8 -6.118 3.895 -9.285 1.00 0.00 C ATOM 68 C ARG A 8 -5.448 3.022 -8.222 1.00 0.00 C ATOM 69 O ARG A 8 -4.695 2.106 -8.549 1.00 0.00 O ATOM 70 CB ARG A 8 -6.644 3.002 -10.410 1.00 0.00 C ATOM 71 CG ARG A 8 -6.498 3.689 -11.769 1.00 0.00 C ATOM 72 CD ARG A 8 -7.468 4.865 -11.897 1.00 0.00 C ATOM 73 NE ARG A 8 -8.357 4.664 -13.063 1.00 0.00 N ATOM 74 CZ ARG A 8 -7.924 4.527 -14.323 1.00 0.00 C ATOM 75 NH1 ARG A 8 -6.611 4.569 -14.588 1.00 0.00 N ATOM 76 NH2 ARG A 8 -8.803 4.349 -15.318 1.00 0.00 N ATOM 0 H ARG A 8 -4.266 4.504 -10.052 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.956 4.434 -8.843 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.099 2.058 -10.415 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.692 2.763 -10.230 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.474 4.042 -11.894 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.686 2.970 -12.566 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -8.062 4.957 -10.988 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.911 5.795 -12.010 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.363 4.628 -12.897 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.942 4.705 -13.830 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.281 4.465 -15.547 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.802 4.318 -15.116 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.473 4.245 -16.277 1.00 0.00 H new ATOM 90 N TRP A 9 -5.746 3.337 -6.970 1.00 0.00 N ATOM 91 CA TRP A 9 -5.181 2.593 -5.856 1.00 0.00 C ATOM 92 C TRP A 9 -6.292 2.363 -4.830 1.00 0.00 C ATOM 93 O TRP A 9 -7.292 3.080 -4.820 1.00 0.00 O ATOM 94 CB TRP A 9 -3.968 3.318 -5.271 1.00 0.00 C ATOM 95 CG TRP A 9 -2.869 3.617 -6.293 1.00 0.00 C ATOM 96 CD1 TRP A 9 -2.951 4.375 -7.394 1.00 0.00 C ATOM 97 CD2 TRP A 9 -1.511 3.130 -6.262 1.00 0.00 C ATOM 98 NE1 TRP A 9 -1.750 4.412 -8.073 1.00 0.00 N ATOM 99 CE2 TRP A 9 -0.846 3.630 -7.362 1.00 0.00 C ATOM 100 CE3 TRP A 9 -0.865 2.293 -5.334 1.00 0.00 C ATOM 101 CZ2 TRP A 9 0.497 3.352 -7.639 1.00 0.00 C ATOM 102 CZ3 TRP A 9 0.477 2.024 -5.625 1.00 0.00 C ATOM 103 CH2 TRP A 9 1.161 2.520 -6.729 1.00 0.00 C ATOM 0 H TRP A 9 -6.371 4.097 -6.702 1.00 0.00 H new ATOM 0 HA TRP A 9 -4.808 1.624 -6.189 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -4.299 4.255 -4.824 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -3.548 2.712 -4.468 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -3.845 4.892 -7.711 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -1.560 4.919 -8.937 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -1.365 1.890 -4.466 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 0.995 3.757 -8.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 1.020 1.386 -4.944 1.00 0.00 H new ATOM 0 HH2 TRP A 9 2.199 2.265 -6.884 1.00 0.00 H new ATOM 114 N VAL A 10 -6.081 1.359 -3.991 1.00 0.00 N ATOM 115 CA VAL A 10 -7.052 1.025 -2.963 1.00 0.00 C ATOM 116 C VAL A 10 -6.316 0.656 -1.674 1.00 0.00 C ATOM 117 O VAL A 10 -5.312 -0.053 -1.709 1.00 0.00 O ATOM 118 CB VAL A 10 -7.980 -0.084 -3.461 1.00 0.00 C ATOM 119 CG1 VAL A 10 -9.086 0.485 -4.352 1.00 0.00 C ATOM 120 CG2 VAL A 10 -7.191 -1.171 -4.194 1.00 0.00 C ATOM 0 H VAL A 10 -5.251 0.766 -4.002 1.00 0.00 H new ATOM 0 HA VAL A 10 -7.685 1.884 -2.741 1.00 0.00 H new ATOM 0 HB VAL A 10 -8.452 -0.541 -2.591 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -9.732 -0.325 -4.692 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.676 1.205 -3.785 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -8.640 0.980 -5.214 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -7.874 -1.947 -4.538 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -6.678 -0.733 -5.051 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -6.457 -1.608 -3.516 1.00 0.00 H new ATOM 130 N GLU A 11 -6.846 1.153 -0.565 1.00 0.00 N ATOM 131 CA GLU A 11 -6.252 0.884 0.733 1.00 0.00 C ATOM 132 C GLU A 11 -6.807 -0.420 1.311 1.00 0.00 C ATOM 133 O GLU A 11 -8.021 -0.585 1.426 1.00 0.00 O ATOM 134 CB GLU A 11 -6.483 2.051 1.695 1.00 0.00 C ATOM 135 CG GLU A 11 -5.731 1.836 3.010 1.00 0.00 C ATOM 136 CD GLU A 11 -5.606 3.146 3.790 1.00 0.00 C ATOM 137 OE1 GLU A 11 -6.552 3.957 3.693 1.00 0.00 O ATOM 138 OE2 GLU A 11 -4.567 3.307 4.466 1.00 0.00 O ATOM 0 H GLU A 11 -7.680 1.740 -0.539 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.176 0.772 0.601 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.152 2.980 1.231 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.549 2.156 1.895 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.254 1.096 3.616 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.739 1.435 2.804 1.00 0.00 H new ATOM 145 N GLY A 12 -5.892 -1.313 1.659 1.00 0.00 N ATOM 146 CA GLY A 12 -6.275 -2.597 2.221 1.00 0.00 C ATOM 147 C GLY A 12 -5.412 -2.942 3.437 1.00 0.00 C ATOM 148 O GLY A 12 -5.077 -2.067 4.233 1.00 0.00 O ATOM 0 H GLY A 12 -4.886 -1.173 1.563 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -7.325 -2.572 2.511 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.171 -3.375 1.464 1.00 0.00 H new ATOM 152 N ILE A 13 -5.077 -4.220 3.541 1.00 0.00 N ATOM 153 CA ILE A 13 -4.260 -4.691 4.646 1.00 0.00 C ATOM 154 C ILE A 13 -3.398 -5.864 4.173 1.00 0.00 C ATOM 155 O ILE A 13 -3.761 -6.564 3.229 1.00 0.00 O ATOM 156 CB ILE A 13 -5.135 -5.020 5.857 1.00 0.00 C ATOM 157 CG1 ILE A 13 -5.815 -3.761 6.400 1.00 0.00 C ATOM 158 CG2 ILE A 13 -4.328 -5.746 6.936 1.00 0.00 C ATOM 159 CD1 ILE A 13 -4.784 -2.783 6.969 1.00 0.00 C ATOM 0 H ILE A 13 -5.357 -4.943 2.878 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.579 -3.907 4.978 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.924 -5.699 5.534 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.380 -3.277 5.604 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -6.529 -4.035 7.177 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -4.974 -5.968 7.786 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.931 -6.676 6.529 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.504 -5.112 7.263 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -5.293 -1.897 7.348 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -4.237 -3.262 7.781 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -4.086 -2.492 6.184 1.00 0.00 H new ATOM 171 N THR A 14 -2.274 -6.042 4.851 1.00 0.00 N ATOM 172 CA THR A 14 -1.358 -7.118 4.513 1.00 0.00 C ATOM 173 C THR A 14 -1.011 -7.935 5.759 1.00 0.00 C ATOM 174 O THR A 14 -1.650 -7.789 6.799 1.00 0.00 O ATOM 175 CB THR A 14 -0.136 -6.501 3.830 1.00 0.00 C ATOM 176 OG1 THR A 14 0.512 -5.774 4.870 1.00 0.00 O ATOM 177 CG2 THR A 14 -0.516 -5.429 2.807 1.00 0.00 C ATOM 0 H THR A 14 -1.977 -5.459 5.633 1.00 0.00 H new ATOM 0 HA THR A 14 -1.815 -7.823 3.819 1.00 0.00 H new ATOM 0 HB THR A 14 0.439 -7.285 3.337 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.120 -5.113 4.477 1.00 0.00 H new ATOM 0 HG21 THR A 14 0.388 -5.024 2.352 1.00 0.00 H new ATOM 0 HG22 THR A 14 -1.145 -5.870 2.034 1.00 0.00 H new ATOM 0 HG23 THR A 14 -1.062 -4.628 3.305 1.00 0.00 H new ATOM 185 N SER A 15 0.001 -8.777 5.612 1.00 0.00 N ATOM 186 CA SER A 15 0.441 -9.617 6.713 1.00 0.00 C ATOM 187 C SER A 15 0.485 -8.803 8.007 1.00 0.00 C ATOM 188 O SER A 15 1.002 -7.687 8.026 1.00 0.00 O ATOM 189 CB SER A 15 1.814 -10.229 6.424 1.00 0.00 C ATOM 190 OG SER A 15 2.124 -11.292 7.322 1.00 0.00 O ATOM 0 H SER A 15 0.529 -8.896 4.747 1.00 0.00 H new ATOM 0 HA SER A 15 -0.274 -10.432 6.828 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.837 -10.601 5.400 1.00 0.00 H new ATOM 0 HB3 SER A 15 2.579 -9.456 6.499 1.00 0.00 H new ATOM 0 HG SER A 15 3.007 -11.657 7.104 1.00 0.00 H new ATOM 196 N GLU A 16 -0.065 -9.394 9.059 1.00 0.00 N ATOM 197 CA GLU A 16 -0.095 -8.737 10.354 1.00 0.00 C ATOM 198 C GLU A 16 -1.306 -7.807 10.450 1.00 0.00 C ATOM 199 O GLU A 16 -2.234 -8.067 11.215 1.00 0.00 O ATOM 200 CB GLU A 16 1.205 -7.972 10.612 1.00 0.00 C ATOM 201 CG GLU A 16 1.487 -7.861 12.112 1.00 0.00 C ATOM 202 CD GLU A 16 2.706 -8.699 12.504 1.00 0.00 C ATOM 203 OE1 GLU A 16 2.771 -9.858 12.040 1.00 0.00 O ATOM 204 OE2 GLU A 16 3.545 -8.162 13.259 1.00 0.00 O ATOM 0 H GLU A 16 -0.493 -10.320 9.040 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.187 -9.502 11.125 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.034 -8.480 10.119 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.137 -6.975 10.176 1.00 0.00 H new ATOM 0 HG2 GLU A 16 1.658 -6.818 12.377 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.615 -8.195 12.675 1.00 0.00 H new ATOM 211 N GLY A 17 -1.259 -6.743 9.663 1.00 0.00 N ATOM 212 CA GLY A 17 -2.341 -5.773 9.649 1.00 0.00 C ATOM 213 C GLY A 17 -1.831 -4.389 9.241 1.00 0.00 C ATOM 214 O GLY A 17 -2.197 -3.385 9.850 1.00 0.00 O ATOM 0 H GLY A 17 -0.488 -6.531 9.030 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -3.117 -6.098 8.955 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.799 -5.719 10.637 1.00 0.00 H new ATOM 218 N TYR A 18 -0.995 -4.381 8.213 1.00 0.00 N ATOM 219 CA TYR A 18 -0.432 -3.137 7.717 1.00 0.00 C ATOM 220 C TYR A 18 -1.290 -2.557 6.591 1.00 0.00 C ATOM 221 O TYR A 18 -1.590 -3.246 5.617 1.00 0.00 O ATOM 222 CB TYR A 18 0.948 -3.491 7.160 1.00 0.00 C ATOM 223 CG TYR A 18 1.855 -4.215 8.158 1.00 0.00 C ATOM 224 CD1 TYR A 18 1.969 -3.747 9.451 1.00 0.00 C ATOM 225 CD2 TYR A 18 2.558 -5.335 7.764 1.00 0.00 C ATOM 226 CE1 TYR A 18 2.822 -4.428 10.390 1.00 0.00 C ATOM 227 CE2 TYR A 18 3.411 -6.016 8.703 1.00 0.00 C ATOM 228 CZ TYR A 18 3.501 -5.529 9.970 1.00 0.00 C ATOM 229 OH TYR A 18 4.307 -6.173 10.857 1.00 0.00 O ATOM 0 H TYR A 18 -0.694 -5.216 7.710 1.00 0.00 H new ATOM 0 HA TYR A 18 -0.384 -2.394 8.513 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.822 -4.118 6.278 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.442 -2.576 6.833 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.419 -2.870 9.759 1.00 0.00 H new ATOM 0 HD2 TYR A 18 2.468 -5.701 6.752 1.00 0.00 H new ATOM 0 HE1 TYR A 18 2.920 -4.072 11.405 1.00 0.00 H new ATOM 0 HE2 TYR A 18 3.967 -6.894 8.408 1.00 0.00 H new ATOM 0 HH TYR A 18 4.727 -6.942 10.418 1.00 0.00 H new ATOM 239 N HIS A 19 -1.661 -1.297 6.761 1.00 0.00 N ATOM 240 CA HIS A 19 -2.479 -0.617 5.771 1.00 0.00 C ATOM 241 C HIS A 19 -1.626 -0.279 4.546 1.00 0.00 C ATOM 242 O HIS A 19 -0.801 0.632 4.592 1.00 0.00 O ATOM 243 CB HIS A 19 -3.158 0.612 6.378 1.00 0.00 C ATOM 244 CG HIS A 19 -3.953 0.320 7.628 1.00 0.00 C ATOM 245 ND1 HIS A 19 -3.748 -0.593 8.621 1.00 0.00 N flip ATOM 246 CD2 HIS A 19 -5.106 1.008 7.961 1.00 0.00 C flip ATOM 247 CE1 HIS A 19 -4.724 -0.468 9.513 1.00 0.00 C flip ATOM 248 NE2 HIS A 19 -5.567 0.523 9.105 1.00 0.00 N flip ATOM 0 H HIS A 19 -1.410 -0.729 7.570 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.281 -1.277 5.442 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -2.397 1.357 6.610 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.820 1.053 5.633 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.554 1.805 7.386 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -4.832 -1.055 10.413 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.405 0.836 9.594 1.00 0.00 H new ATOM 256 N TYR A 20 -1.855 -1.031 3.479 1.00 0.00 N ATOM 257 CA TYR A 20 -1.119 -0.823 2.245 1.00 0.00 C ATOM 258 C TYR A 20 -2.060 -0.431 1.104 1.00 0.00 C ATOM 259 O TYR A 20 -3.277 -0.560 1.227 1.00 0.00 O ATOM 260 CB TYR A 20 -0.465 -2.166 1.912 1.00 0.00 C ATOM 261 CG TYR A 20 -1.359 -3.110 1.106 1.00 0.00 C ATOM 262 CD1 TYR A 20 -2.409 -3.760 1.721 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.115 -3.312 -0.238 1.00 0.00 C ATOM 264 CE1 TYR A 20 -3.250 -4.649 0.963 1.00 0.00 C ATOM 265 CE2 TYR A 20 -1.956 -4.201 -0.997 1.00 0.00 C ATOM 266 CZ TYR A 20 -2.982 -4.826 -0.359 1.00 0.00 C ATOM 267 OH TYR A 20 -3.776 -5.665 -1.076 1.00 0.00 O ATOM 0 H TYR A 20 -2.541 -1.786 3.445 1.00 0.00 H new ATOM 0 HA TYR A 20 -0.390 -0.021 2.364 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.452 -1.983 1.351 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -0.178 -2.659 2.841 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.600 -3.602 2.772 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.293 -2.803 -0.720 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.075 -5.164 1.433 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -1.776 -4.368 -2.049 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.467 -5.693 -2.006 1.00 0.00 H new ATOM 277 N TYR A 21 -1.461 0.040 0.020 1.00 0.00 N ATOM 278 CA TYR A 21 -2.231 0.451 -1.142 1.00 0.00 C ATOM 279 C TYR A 21 -1.863 -0.386 -2.368 1.00 0.00 C ATOM 280 O TYR A 21 -0.692 -0.476 -2.734 1.00 0.00 O ATOM 281 CB TYR A 21 -1.852 1.910 -1.403 1.00 0.00 C ATOM 282 CG TYR A 21 -2.063 2.833 -0.201 1.00 0.00 C ATOM 283 CD1 TYR A 21 -3.331 3.022 0.310 1.00 0.00 C ATOM 284 CD2 TYR A 21 -0.984 3.476 0.372 1.00 0.00 C ATOM 285 CE1 TYR A 21 -3.529 3.891 1.442 1.00 0.00 C ATOM 286 CE2 TYR A 21 -1.182 4.345 1.504 1.00 0.00 C ATOM 287 CZ TYR A 21 -2.445 4.509 1.983 1.00 0.00 C ATOM 288 OH TYR A 21 -2.632 5.329 3.051 1.00 0.00 O ATOM 0 H TYR A 21 -0.451 0.146 -0.078 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.298 0.321 -0.961 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.805 1.955 -1.703 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -2.440 2.283 -2.242 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.175 2.519 -0.139 1.00 0.00 H new ATOM 0 HD2 TYR A 21 0.008 3.328 -0.028 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.516 4.048 1.852 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.347 4.855 1.962 1.00 0.00 H new ATOM 0 HH TYR A 21 -3.242 4.902 3.688 1.00 0.00 H new ATOM 298 N TYR A 22 -2.885 -0.978 -2.968 1.00 0.00 N ATOM 299 CA TYR A 22 -2.684 -1.806 -4.146 1.00 0.00 C ATOM 300 C TYR A 22 -3.045 -1.041 -5.421 1.00 0.00 C ATOM 301 O TYR A 22 -3.733 -0.023 -5.365 1.00 0.00 O ATOM 302 CB TYR A 22 -3.634 -2.995 -3.992 1.00 0.00 C ATOM 303 CG TYR A 22 -4.004 -3.671 -5.315 1.00 0.00 C ATOM 304 CD1 TYR A 22 -3.213 -4.684 -5.817 1.00 0.00 C ATOM 305 CD2 TYR A 22 -5.128 -3.266 -6.005 1.00 0.00 C ATOM 306 CE1 TYR A 22 -3.561 -5.320 -7.061 1.00 0.00 C ATOM 307 CE2 TYR A 22 -5.477 -3.902 -7.249 1.00 0.00 C ATOM 308 CZ TYR A 22 -4.676 -4.897 -7.716 1.00 0.00 C ATOM 309 OH TYR A 22 -5.005 -5.498 -8.891 1.00 0.00 O ATOM 0 H TYR A 22 -3.855 -0.901 -2.661 1.00 0.00 H new ATOM 0 HA TYR A 22 -1.641 -2.112 -4.227 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -3.173 -3.733 -3.335 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.546 -2.657 -3.501 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -2.333 -5.000 -5.277 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.746 -2.472 -5.612 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -2.951 -6.115 -7.465 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -6.355 -3.596 -7.799 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.930 -5.275 -9.125 1.00 0.00 H new ATOM 319 N ASP A 23 -2.565 -1.562 -6.541 1.00 0.00 N ATOM 320 CA ASP A 23 -2.828 -0.941 -7.828 1.00 0.00 C ATOM 321 C ASP A 23 -3.652 -1.898 -8.692 1.00 0.00 C ATOM 322 O ASP A 23 -3.277 -3.055 -8.874 1.00 0.00 O ATOM 323 CB ASP A 23 -1.525 -0.638 -8.570 1.00 0.00 C ATOM 324 CG ASP A 23 -1.147 0.843 -8.635 1.00 0.00 C ATOM 325 OD1 ASP A 23 -2.079 1.671 -8.539 1.00 0.00 O ATOM 326 OD2 ASP A 23 0.064 1.114 -8.779 1.00 0.00 O ATOM 0 H ASP A 23 -1.996 -2.407 -6.584 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.366 -0.010 -7.649 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -0.714 -1.183 -8.087 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -1.606 -1.022 -9.587 1.00 0.00 H new ATOM 331 N LEU A 24 -4.760 -1.380 -9.201 1.00 0.00 N ATOM 332 CA LEU A 24 -5.640 -2.174 -10.041 1.00 0.00 C ATOM 333 C LEU A 24 -5.227 -2.009 -11.505 1.00 0.00 C ATOM 334 O LEU A 24 -5.436 -2.908 -12.317 1.00 0.00 O ATOM 335 CB LEU A 24 -7.104 -1.817 -9.772 1.00 0.00 C ATOM 336 CG LEU A 24 -7.365 -0.399 -9.259 1.00 0.00 C ATOM 337 CD1 LEU A 24 -8.762 0.080 -9.658 1.00 0.00 C ATOM 338 CD2 LEU A 24 -7.139 -0.312 -7.748 1.00 0.00 C ATOM 0 H LEU A 24 -5.068 -0.420 -9.048 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.544 -3.232 -9.799 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -7.667 -1.958 -10.695 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.502 -2.524 -9.045 1.00 0.00 H new ATOM 0 HG LEU A 24 -6.648 0.272 -9.731 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -8.922 1.090 -9.281 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.850 0.080 -10.744 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -9.511 -0.588 -9.233 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -7.331 0.706 -7.409 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.816 -0.998 -7.239 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.108 -0.582 -7.518 1.00 0.00 H new ATOM 350 N ILE A 25 -4.646 -0.854 -11.796 1.00 0.00 N ATOM 351 CA ILE A 25 -4.201 -0.561 -13.147 1.00 0.00 C ATOM 352 C ILE A 25 -3.644 -1.835 -13.785 1.00 0.00 C ATOM 353 O ILE A 25 -4.223 -2.364 -14.732 1.00 0.00 O ATOM 354 CB ILE A 25 -3.213 0.608 -13.144 1.00 0.00 C ATOM 355 CG1 ILE A 25 -3.873 1.883 -12.615 1.00 0.00 C ATOM 356 CG2 ILE A 25 -2.601 0.813 -14.531 1.00 0.00 C ATOM 357 CD1 ILE A 25 -3.411 2.189 -11.189 1.00 0.00 C ATOM 0 H ILE A 25 -4.473 -0.111 -11.119 1.00 0.00 H new ATOM 0 HA ILE A 25 -5.041 -0.238 -13.762 1.00 0.00 H new ATOM 0 HB ILE A 25 -2.396 0.362 -12.465 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -3.629 2.721 -13.268 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -4.957 1.770 -12.633 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -1.903 1.650 -14.501 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -2.071 -0.091 -14.832 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -3.392 1.027 -15.250 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -3.895 3.100 -10.837 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -3.679 1.360 -10.534 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -2.330 2.325 -11.178 1.00 0.00 H new ATOM 369 N SER A 26 -2.525 -2.291 -13.240 1.00 0.00 N ATOM 370 CA SER A 26 -1.884 -3.493 -13.743 1.00 0.00 C ATOM 371 C SER A 26 -1.767 -4.531 -12.625 1.00 0.00 C ATOM 372 O SER A 26 -1.930 -5.727 -12.864 1.00 0.00 O ATOM 373 CB SER A 26 -0.503 -3.179 -14.322 1.00 0.00 C ATOM 374 OG SER A 26 -0.441 -3.433 -15.723 1.00 0.00 O ATOM 0 H SER A 26 -2.047 -1.849 -12.455 1.00 0.00 H new ATOM 0 HA SER A 26 -2.501 -3.900 -14.544 1.00 0.00 H new ATOM 0 HB2 SER A 26 -0.259 -2.134 -14.132 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.249 -3.780 -13.811 1.00 0.00 H new ATOM 0 HG SER A 26 0.456 -3.219 -16.055 1.00 0.00 H new ATOM 380 N GLY A 27 -1.484 -4.036 -11.429 1.00 0.00 N ATOM 381 CA GLY A 27 -1.343 -4.906 -10.273 1.00 0.00 C ATOM 382 C GLY A 27 -0.045 -4.611 -9.520 1.00 0.00 C ATOM 383 O GLY A 27 0.751 -5.515 -9.270 1.00 0.00 O ATOM 0 H GLY A 27 -1.349 -3.044 -11.235 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.194 -4.770 -9.605 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.353 -5.948 -10.594 1.00 0.00 H new ATOM 387 N ALA A 28 0.130 -3.343 -9.180 1.00 0.00 N ATOM 388 CA ALA A 28 1.318 -2.917 -8.460 1.00 0.00 C ATOM 389 C ALA A 28 0.999 -2.826 -6.967 1.00 0.00 C ATOM 390 O ALA A 28 -0.153 -2.979 -6.564 1.00 0.00 O ATOM 391 CB ALA A 28 1.814 -1.588 -9.033 1.00 0.00 C ATOM 0 H ALA A 28 -0.532 -2.596 -9.390 1.00 0.00 H new ATOM 0 HA ALA A 28 2.121 -3.644 -8.581 1.00 0.00 H new ATOM 0 HB1 ALA A 28 2.705 -1.269 -8.493 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.055 -1.714 -10.088 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.035 -0.833 -8.927 1.00 0.00 H new ATOM 397 N SER A 29 2.041 -2.577 -6.186 1.00 0.00 N ATOM 398 CA SER A 29 1.886 -2.463 -4.746 1.00 0.00 C ATOM 399 C SER A 29 2.949 -1.519 -4.178 1.00 0.00 C ATOM 400 O SER A 29 4.043 -1.408 -4.729 1.00 0.00 O ATOM 401 CB SER A 29 1.979 -3.833 -4.072 1.00 0.00 C ATOM 402 OG SER A 29 3.239 -4.457 -4.302 1.00 0.00 O ATOM 0 H SER A 29 2.995 -2.451 -6.524 1.00 0.00 H new ATOM 0 HA SER A 29 0.897 -2.053 -4.540 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.821 -3.721 -2.999 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.182 -4.476 -4.446 1.00 0.00 H new ATOM 0 HG SER A 29 3.259 -5.328 -3.854 1.00 0.00 H new ATOM 408 N GLN A 30 2.589 -0.864 -3.084 1.00 0.00 N ATOM 409 CA GLN A 30 3.498 0.066 -2.436 1.00 0.00 C ATOM 410 C GLN A 30 3.020 0.371 -1.015 1.00 0.00 C ATOM 411 O GLN A 30 1.818 0.416 -0.756 1.00 0.00 O ATOM 412 CB GLN A 30 3.643 1.351 -3.254 1.00 0.00 C ATOM 413 CG GLN A 30 4.021 2.531 -2.358 1.00 0.00 C ATOM 414 CD GLN A 30 4.541 3.706 -3.189 1.00 0.00 C ATOM 415 OE1 GLN A 30 4.280 4.899 -2.662 1.00 0.00 O flip ATOM 416 NE2 GLN A 30 5.140 3.540 -4.239 1.00 0.00 N flip ATOM 0 H GLN A 30 1.680 -0.959 -2.630 1.00 0.00 H new ATOM 0 HA GLN A 30 4.482 -0.400 -2.376 1.00 0.00 H new ATOM 0 HB2 GLN A 30 4.405 1.214 -4.021 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.707 1.566 -3.769 1.00 0.00 H new ATOM 0 HG2 GLN A 30 3.152 2.846 -1.780 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.784 2.220 -1.644 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.307 2.596 -4.587 1.00 0.00 H new ATOM 0 HE22 GLN A 30 5.474 4.345 -4.769 1.00 0.00 H new ATOM 425 N TRP A 31 3.986 0.574 -0.131 1.00 0.00 N ATOM 426 CA TRP A 31 3.679 0.874 1.257 1.00 0.00 C ATOM 427 C TRP A 31 3.269 2.345 1.343 1.00 0.00 C ATOM 428 O TRP A 31 2.164 2.660 1.783 1.00 0.00 O ATOM 429 CB TRP A 31 4.860 0.529 2.166 1.00 0.00 C ATOM 430 CG TRP A 31 5.554 -0.788 1.813 1.00 0.00 C ATOM 431 CD1 TRP A 31 6.823 -0.973 1.423 1.00 0.00 C ATOM 432 CD2 TRP A 31 4.962 -2.104 1.833 1.00 0.00 C ATOM 433 NE1 TRP A 31 7.091 -2.307 1.191 1.00 0.00 N ATOM 434 CE2 TRP A 31 5.923 -3.016 1.449 1.00 0.00 C ATOM 435 CE3 TRP A 31 3.658 -2.510 2.165 1.00 0.00 C ATOM 436 CZ2 TRP A 31 5.682 -4.393 1.360 1.00 0.00 C ATOM 437 CZ3 TRP A 31 3.432 -3.888 2.072 1.00 0.00 C ATOM 438 CH2 TRP A 31 4.389 -4.820 1.686 1.00 0.00 C ATOM 0 H TRP A 31 4.982 0.537 -0.349 1.00 0.00 H new ATOM 0 HA TRP A 31 2.850 0.260 1.610 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.590 1.337 2.118 1.00 0.00 H new ATOM 0 HB3 TRP A 31 4.509 0.478 3.197 1.00 0.00 H new ATOM 0 HD1 TRP A 31 7.545 -0.178 1.305 1.00 0.00 H new ATOM 0 HE1 TRP A 31 7.982 -2.700 0.886 1.00 0.00 H new ATOM 0 HE3 TRP A 31 2.891 -1.813 2.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 6.451 -5.087 1.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.446 -4.253 2.317 1.00 0.00 H new ATOM 0 HH2 TRP A 31 4.136 -5.869 1.638 1.00 0.00 H new ATOM 449 N GLU A 32 4.179 3.207 0.915 1.00 0.00 N ATOM 450 CA GLU A 32 3.926 4.638 0.938 1.00 0.00 C ATOM 451 C GLU A 32 2.588 4.950 0.264 1.00 0.00 C ATOM 452 O GLU A 32 2.014 4.096 -0.410 1.00 0.00 O ATOM 453 CB GLU A 32 5.068 5.408 0.274 1.00 0.00 C ATOM 454 CG GLU A 32 5.873 6.197 1.310 1.00 0.00 C ATOM 455 CD GLU A 32 6.465 7.466 0.693 1.00 0.00 C ATOM 456 OE1 GLU A 32 7.398 7.317 -0.125 1.00 0.00 O ATOM 457 OE2 GLU A 32 5.971 8.556 1.054 1.00 0.00 O ATOM 0 H GLU A 32 5.094 2.942 0.550 1.00 0.00 H new ATOM 0 HA GLU A 32 3.872 4.961 1.977 1.00 0.00 H new ATOM 0 HB2 GLU A 32 5.724 4.713 -0.249 1.00 0.00 H new ATOM 0 HB3 GLU A 32 4.665 6.090 -0.475 1.00 0.00 H new ATOM 0 HG2 GLU A 32 5.231 6.462 2.150 1.00 0.00 H new ATOM 0 HG3 GLU A 32 6.674 5.573 1.706 1.00 0.00 H new ATOM 464 N LYS A 33 2.131 6.177 0.468 1.00 0.00 N ATOM 465 CA LYS A 33 0.873 6.613 -0.112 1.00 0.00 C ATOM 466 C LYS A 33 1.124 7.146 -1.524 1.00 0.00 C ATOM 467 O LYS A 33 2.083 7.882 -1.752 1.00 0.00 O ATOM 468 CB LYS A 33 0.177 7.617 0.810 1.00 0.00 C ATOM 469 CG LYS A 33 -1.299 7.771 0.438 1.00 0.00 C ATOM 470 CD LYS A 33 -1.984 8.808 1.331 1.00 0.00 C ATOM 471 CE LYS A 33 -2.112 8.297 2.767 1.00 0.00 C ATOM 472 NZ LYS A 33 -1.492 9.250 3.714 1.00 0.00 N ATOM 0 H LYS A 33 2.610 6.883 1.027 1.00 0.00 H new ATOM 0 HA LYS A 33 0.186 5.772 -0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.262 7.286 1.845 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.675 8.584 0.743 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.385 8.071 -0.606 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.805 6.810 0.536 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.412 9.736 1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.973 9.039 0.934 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.164 8.159 3.018 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.632 7.322 2.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -1.588 8.887 4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.484 9.362 3.484 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.968 10.172 3.640 1.00 0.00 H new ATOM 486 N PRO A 34 0.223 6.744 -2.459 1.00 0.00 N ATOM 487 CA PRO A 34 0.338 7.173 -3.843 1.00 0.00 C ATOM 488 C PRO A 34 -0.096 8.632 -4.002 1.00 0.00 C ATOM 489 O PRO A 34 -0.782 9.177 -3.139 1.00 0.00 O ATOM 490 CB PRO A 34 -0.532 6.206 -4.629 1.00 0.00 C ATOM 491 CG PRO A 34 -1.464 5.564 -3.613 1.00 0.00 C ATOM 492 CD PRO A 34 -0.925 5.873 -2.226 1.00 0.00 C ATOM 0 HA PRO A 34 1.365 7.149 -4.207 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -1.096 6.728 -5.402 1.00 0.00 H new ATOM 0 HB3 PRO A 34 0.076 5.454 -5.132 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.476 5.953 -3.725 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -1.517 4.487 -3.771 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.677 6.366 -1.610 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.631 4.963 -1.704 1.00 0.00 H new ATOM 500 N GLU A 35 0.322 9.222 -5.112 1.00 0.00 N ATOM 501 CA GLU A 35 -0.015 10.607 -5.396 1.00 0.00 C ATOM 502 C GLU A 35 -1.533 10.780 -5.467 1.00 0.00 C ATOM 503 O GLU A 35 -2.220 10.001 -6.127 1.00 0.00 O ATOM 504 CB GLU A 35 0.653 11.080 -6.688 1.00 0.00 C ATOM 505 CG GLU A 35 1.382 12.408 -6.475 1.00 0.00 C ATOM 506 CD GLU A 35 2.823 12.174 -6.016 1.00 0.00 C ATOM 507 OE1 GLU A 35 3.634 11.769 -6.876 1.00 0.00 O ATOM 508 OE2 GLU A 35 3.081 12.406 -4.815 1.00 0.00 O ATOM 0 H GLU A 35 0.891 8.767 -5.826 1.00 0.00 H new ATOM 0 HA GLU A 35 0.363 11.227 -4.583 1.00 0.00 H new ATOM 0 HB2 GLU A 35 1.359 10.325 -7.034 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -0.099 11.195 -7.469 1.00 0.00 H new ATOM 0 HG2 GLU A 35 1.380 12.981 -7.402 1.00 0.00 H new ATOM 0 HG3 GLU A 35 0.852 13.003 -5.732 1.00 0.00 H new ATOM 515 N GLY A 36 -2.013 11.806 -4.779 1.00 0.00 N ATOM 516 CA GLY A 36 -3.438 12.091 -4.757 1.00 0.00 C ATOM 517 C GLY A 36 -4.255 10.798 -4.704 1.00 0.00 C ATOM 518 O GLY A 36 -5.075 10.541 -5.584 1.00 0.00 O ATOM 0 H GLY A 36 -1.441 12.450 -4.233 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -3.675 12.711 -3.892 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.712 12.662 -5.644 1.00 0.00 H new ATOM 522 N PHE A 37 -4.002 10.018 -3.663 1.00 0.00 N ATOM 523 CA PHE A 37 -4.704 8.759 -3.484 1.00 0.00 C ATOM 524 C PHE A 37 -6.183 8.995 -3.167 1.00 0.00 C ATOM 525 O PHE A 37 -7.059 8.444 -3.832 1.00 0.00 O ATOM 526 CB PHE A 37 -4.049 8.046 -2.299 1.00 0.00 C ATOM 527 CG PHE A 37 -4.853 6.860 -1.764 1.00 0.00 C ATOM 528 CD1 PHE A 37 -5.389 5.957 -2.629 1.00 0.00 C ATOM 529 CD2 PHE A 37 -5.032 6.708 -0.425 1.00 0.00 C ATOM 530 CE1 PHE A 37 -6.136 4.855 -2.132 1.00 0.00 C ATOM 531 CE2 PHE A 37 -5.779 5.606 0.072 1.00 0.00 C ATOM 532 CZ PHE A 37 -6.315 4.703 -0.793 1.00 0.00 C ATOM 0 H PHE A 37 -3.321 10.234 -2.935 1.00 0.00 H new ATOM 0 HA PHE A 37 -4.646 8.168 -4.398 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -3.061 7.696 -2.600 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -3.901 8.764 -1.493 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -5.247 6.078 -3.693 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -4.606 7.425 0.261 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -6.562 4.138 -2.818 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -5.921 5.485 1.136 1.00 0.00 H new ATOM 0 HZ PHE A 37 -6.883 3.865 -0.416 1.00 0.00 H new