USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 236 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 13 GLN :FLIP amide:sc= 0.106 F(o=-4.4!,f=0.37) USER MOD Set 1.2: A 15 TYR OH : rot 138:sc= 0.26 USER MOD Single : A 14 SER OG : rot 35:sc= 0.241 USER MOD Single : A 17 SER OG : rot 180:sc= 0.23 USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 2:sc= -1.43 USER MOD Single : A 26 ASN : amide:sc= -1.92! C(o=-1.9!,f=-14!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 ASN :FLIP amide:sc= -0.503 F(o=-1.9!,f=-0.5) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -170:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 2.406 -0.227 -4.662 1.00 0.00 N ATOM 67 CA LEU A 8 3.361 0.768 -4.188 1.00 0.00 C ATOM 68 C LEU A 8 4.555 0.099 -3.513 1.00 0.00 C ATOM 69 O LEU A 8 4.452 -0.995 -2.959 1.00 0.00 O ATOM 70 CB LEU A 8 2.683 1.731 -3.212 1.00 0.00 C ATOM 71 CG LEU A 8 1.260 2.161 -3.573 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.730 3.159 -2.555 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.222 2.754 -4.974 1.00 0.00 C ATOM 0 HA LEU A 8 3.721 1.329 -5.050 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.661 1.263 -2.228 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.301 2.625 -3.127 1.00 0.00 H new ATOM 0 HG LEU A 8 0.619 1.280 -3.555 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.283 3.454 -2.828 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.721 2.700 -1.566 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.372 4.039 -2.540 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.202 3.054 -5.214 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.877 3.624 -5.019 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.560 2.009 -5.694 1.00 0.00 H new ATOM 85 N PRO A 9 5.714 0.773 -3.558 1.00 0.00 N ATOM 86 CA PRO A 9 6.949 0.263 -2.953 1.00 0.00 C ATOM 87 C PRO A 9 6.892 0.267 -1.429 1.00 0.00 C ATOM 88 O PRO A 9 6.137 1.020 -0.814 1.00 0.00 O ATOM 89 CB PRO A 9 8.016 1.241 -3.451 1.00 0.00 C ATOM 90 CG PRO A 9 7.274 2.502 -3.732 1.00 0.00 C ATOM 91 CD PRO A 9 5.909 2.082 -4.201 1.00 0.00 C ATOM 0 HA PRO A 9 7.140 -0.774 -3.227 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.791 1.397 -2.701 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.510 0.865 -4.347 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.206 3.122 -2.838 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.783 3.094 -4.493 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.143 2.796 -3.898 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.863 2.007 -5.287 1.00 0.00 H new ATOM 99 N PRO A 10 7.709 -0.593 -0.804 1.00 0.00 N ATOM 100 CA PRO A 10 7.771 -0.707 0.656 1.00 0.00 C ATOM 101 C PRO A 10 8.403 0.519 1.307 1.00 0.00 C ATOM 102 O PRO A 10 9.623 0.599 1.450 1.00 0.00 O ATOM 103 CB PRO A 10 8.648 -1.942 0.879 1.00 0.00 C ATOM 104 CG PRO A 10 9.488 -2.036 -0.347 1.00 0.00 C ATOM 105 CD PRO A 10 8.636 -1.520 -1.474 1.00 0.00 C ATOM 0 HA PRO A 10 6.779 -0.786 1.101 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.263 -1.835 1.773 1.00 0.00 H new ATOM 0 HB3 PRO A 10 8.043 -2.838 1.014 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.398 -1.444 -0.243 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.796 -3.065 -0.531 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.235 -1.013 -2.231 1.00 0.00 H new ATOM 0 HD3 PRO A 10 8.103 -2.327 -1.977 1.00 0.00 H new ATOM 113 N GLY A 11 7.565 1.473 1.701 1.00 0.00 N ATOM 114 CA GLY A 11 8.061 2.682 2.332 1.00 0.00 C ATOM 115 C GLY A 11 7.082 3.834 2.228 1.00 0.00 C ATOM 116 O GLY A 11 7.068 4.725 3.077 1.00 0.00 O ATOM 0 H GLY A 11 6.551 1.430 1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.270 2.480 3.383 1.00 0.00 H new ATOM 0 HA3 GLY A 11 9.005 2.969 1.869 1.00 0.00 H new ATOM 120 N TRP A 12 6.262 3.818 1.183 1.00 0.00 N ATOM 121 CA TRP A 12 5.276 4.872 0.969 1.00 0.00 C ATOM 122 C TRP A 12 3.976 4.557 1.701 1.00 0.00 C ATOM 123 O TRP A 12 3.520 3.414 1.710 1.00 0.00 O ATOM 124 CB TRP A 12 5.004 5.048 -0.526 1.00 0.00 C ATOM 125 CG TRP A 12 6.030 5.892 -1.221 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.271 5.499 -1.633 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.903 7.271 -1.582 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.923 6.551 -2.229 1.00 0.00 N ATOM 129 CE2 TRP A 12 7.105 7.649 -2.211 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.890 8.223 -1.438 1.00 0.00 C ATOM 131 CZ2 TRP A 12 7.319 8.938 -2.693 1.00 0.00 C ATOM 132 CZ3 TRP A 12 5.104 9.502 -1.916 1.00 0.00 C ATOM 133 CH2 TRP A 12 6.311 9.850 -2.538 1.00 0.00 C ATOM 0 H TRP A 12 6.260 3.088 0.471 1.00 0.00 H new ATOM 0 HA TRP A 12 5.681 5.801 1.369 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.970 4.067 -1.000 1.00 0.00 H new ATOM 0 HB3 TRP A 12 4.021 5.501 -0.658 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.680 4.507 -1.509 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.864 6.519 -2.621 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.956 7.964 -0.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.248 9.208 -3.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.328 10.246 -1.808 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.448 10.858 -2.902 1.00 0.00 H new ATOM 144 N GLN A 13 3.386 5.578 2.314 1.00 0.00 N ATOM 145 CA GLN A 13 2.138 5.408 3.050 1.00 0.00 C ATOM 146 C GLN A 13 0.955 5.935 2.244 1.00 0.00 C ATOM 147 O GLN A 13 1.105 6.839 1.422 1.00 0.00 O ATOM 148 CB GLN A 13 2.213 6.129 4.397 1.00 0.00 C ATOM 149 CG GLN A 13 3.032 5.385 5.439 1.00 0.00 C ATOM 150 CD GLN A 13 2.602 5.706 6.857 1.00 0.00 C ATOM 151 OE1 GLN A 13 3.148 6.781 7.413 1.00 0.00 O flip ATOM 152 NE2 GLN A 13 1.788 4.995 7.447 1.00 0.00 N flip ATOM 0 H GLN A 13 3.751 6.530 2.316 1.00 0.00 H new ATOM 0 HA GLN A 13 1.991 4.342 3.224 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.644 7.119 4.247 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.202 6.276 4.778 1.00 0.00 H new ATOM 0 HG2 GLN A 13 2.940 4.312 5.270 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.085 5.638 5.317 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.393 4.178 6.982 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.509 5.223 8.401 1.00 0.00 H new ATOM 161 N SER A 14 -0.220 5.363 2.485 1.00 0.00 N ATOM 162 CA SER A 14 -1.429 5.772 1.778 1.00 0.00 C ATOM 163 C SER A 14 -2.439 6.387 2.741 1.00 0.00 C ATOM 164 O SER A 14 -2.808 5.777 3.745 1.00 0.00 O ATOM 165 CB SER A 14 -2.055 4.575 1.060 1.00 0.00 C ATOM 166 OG SER A 14 -2.377 3.542 1.976 1.00 0.00 O ATOM 0 H SER A 14 -0.361 4.615 3.164 1.00 0.00 H new ATOM 0 HA SER A 14 -1.152 6.525 1.040 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.955 4.893 0.534 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.363 4.196 0.308 1.00 0.00 H new ATOM 0 HG SER A 14 -2.664 3.936 2.826 1.00 0.00 H new ATOM 172 N TYR A 15 -2.882 7.600 2.428 1.00 0.00 N ATOM 173 CA TYR A 15 -3.848 8.300 3.266 1.00 0.00 C ATOM 174 C TYR A 15 -5.069 8.723 2.454 1.00 0.00 C ATOM 175 O TYR A 15 -5.124 8.517 1.241 1.00 0.00 O ATOM 176 CB TYR A 15 -3.201 9.527 3.910 1.00 0.00 C ATOM 177 CG TYR A 15 -2.050 9.191 4.832 1.00 0.00 C ATOM 178 CD1 TYR A 15 -2.250 8.429 5.976 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.762 9.634 4.557 1.00 0.00 C ATOM 180 CE1 TYR A 15 -1.202 8.120 6.821 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.293 9.328 5.395 1.00 0.00 C ATOM 182 CZ TYR A 15 0.068 8.572 6.526 1.00 0.00 C ATOM 183 OH TYR A 15 1.115 8.265 7.364 1.00 0.00 O ATOM 0 H TYR A 15 -2.587 8.118 1.600 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.174 7.616 4.049 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.844 10.193 3.125 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.958 10.074 4.472 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.242 8.072 6.209 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.582 10.228 3.673 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.376 7.528 7.707 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.288 9.679 5.166 1.00 0.00 H new ATOM 0 HH TYR A 15 1.902 8.029 6.831 1.00 0.00 H new ATOM 193 N LEU A 16 -6.045 9.316 3.131 1.00 0.00 N ATOM 194 CA LEU A 16 -7.266 9.770 2.474 1.00 0.00 C ATOM 195 C LEU A 16 -7.464 11.270 2.669 1.00 0.00 C ATOM 196 O LEU A 16 -7.241 11.799 3.757 1.00 0.00 O ATOM 197 CB LEU A 16 -8.476 9.009 3.020 1.00 0.00 C ATOM 198 CG LEU A 16 -8.533 7.516 2.693 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.777 6.885 3.298 1.00 0.00 C ATOM 200 CD2 LEU A 16 -8.500 7.298 1.187 1.00 0.00 C ATOM 0 H LEU A 16 -6.015 9.494 4.135 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.170 9.571 1.407 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.494 9.124 4.104 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.380 9.480 2.635 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.658 7.034 3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.801 5.823 3.055 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.758 7.009 4.381 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.665 7.370 2.892 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.541 6.230 0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.356 7.793 0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.579 7.714 0.779 1.00 0.00 H new ATOM 212 N SER A 17 -7.887 11.949 1.607 1.00 0.00 N ATOM 213 CA SER A 17 -8.115 13.388 1.661 1.00 0.00 C ATOM 214 C SER A 17 -9.281 13.720 2.586 1.00 0.00 C ATOM 215 O SER A 17 -10.140 12.883 2.869 1.00 0.00 O ATOM 216 CB SER A 17 -8.389 13.935 0.259 1.00 0.00 C ATOM 217 OG SER A 17 -9.777 13.924 -0.030 1.00 0.00 O ATOM 0 H SER A 17 -8.079 11.525 0.699 1.00 0.00 H new ATOM 0 HA SER A 17 -7.215 13.858 2.058 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.006 14.952 0.181 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.856 13.336 -0.479 1.00 0.00 H new ATOM 0 HG SER A 17 -9.926 14.280 -0.931 1.00 0.00 H new ATOM 223 N PRO A 18 -9.315 14.970 3.070 1.00 0.00 N ATOM 224 CA PRO A 18 -10.371 15.443 3.970 1.00 0.00 C ATOM 225 C PRO A 18 -11.718 15.574 3.266 1.00 0.00 C ATOM 226 O PRO A 18 -12.670 16.115 3.826 1.00 0.00 O ATOM 227 CB PRO A 18 -9.867 16.816 4.419 1.00 0.00 C ATOM 228 CG PRO A 18 -8.965 17.266 3.321 1.00 0.00 C ATOM 229 CD PRO A 18 -8.325 16.020 2.774 1.00 0.00 C ATOM 0 HA PRO A 18 -10.546 14.749 4.792 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.693 17.513 4.564 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.334 16.751 5.368 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.525 17.790 2.546 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.212 17.960 3.694 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.135 16.103 1.704 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.368 15.816 3.253 1.00 0.00 H new ATOM 237 N GLN A 19 -11.788 15.075 2.036 1.00 0.00 N ATOM 238 CA GLN A 19 -13.019 15.137 1.256 1.00 0.00 C ATOM 239 C GLN A 19 -13.508 13.738 0.898 1.00 0.00 C ATOM 240 O GLN A 19 -14.690 13.533 0.628 1.00 0.00 O ATOM 241 CB GLN A 19 -12.799 15.955 -0.018 1.00 0.00 C ATOM 242 CG GLN A 19 -14.079 16.241 -0.786 1.00 0.00 C ATOM 243 CD GLN A 19 -13.826 16.959 -2.096 1.00 0.00 C ATOM 244 OE1 GLN A 19 -12.682 17.097 -2.531 1.00 0.00 O ATOM 245 NE2 GLN A 19 -14.895 17.422 -2.735 1.00 0.00 N ATOM 0 H GLN A 19 -11.008 14.624 1.558 1.00 0.00 H new ATOM 0 HA GLN A 19 -13.781 15.623 1.865 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.324 16.900 0.245 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -12.107 15.420 -0.668 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -14.596 15.302 -0.985 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -14.742 16.845 -0.167 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -15.825 17.286 -2.339 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -14.786 17.914 -3.622 1.00 0.00 H new ATOM 254 N GLY A 20 -12.589 12.777 0.898 1.00 0.00 N ATOM 255 CA GLY A 20 -12.946 11.408 0.571 1.00 0.00 C ATOM 256 C GLY A 20 -11.972 10.771 -0.400 1.00 0.00 C ATOM 257 O GLY A 20 -11.811 9.551 -0.416 1.00 0.00 O ATOM 0 H GLY A 20 -11.604 12.922 1.119 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.981 10.817 1.486 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.947 11.390 0.141 1.00 0.00 H new ATOM 261 N ARG A 21 -11.323 11.598 -1.212 1.00 0.00 N ATOM 262 CA ARG A 21 -10.362 11.107 -2.193 1.00 0.00 C ATOM 263 C ARG A 21 -9.224 10.355 -1.509 1.00 0.00 C ATOM 264 O ARG A 21 -9.049 10.444 -0.294 1.00 0.00 O ATOM 265 CB ARG A 21 -9.799 12.270 -3.013 1.00 0.00 C ATOM 266 CG ARG A 21 -9.401 11.881 -4.427 1.00 0.00 C ATOM 267 CD ARG A 21 -10.591 11.354 -5.215 1.00 0.00 C ATOM 268 NE ARG A 21 -10.312 11.288 -6.647 1.00 0.00 N ATOM 269 CZ ARG A 21 -11.258 11.275 -7.580 1.00 0.00 C ATOM 270 NH1 ARG A 21 -12.537 11.323 -7.233 1.00 0.00 N ATOM 271 NH2 ARG A 21 -10.926 11.213 -8.863 1.00 0.00 N ATOM 0 H ARG A 21 -11.445 12.611 -1.211 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.881 10.418 -2.860 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.544 13.065 -3.060 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.929 12.678 -2.499 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -8.979 12.746 -4.938 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.621 11.120 -4.391 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.856 10.361 -4.851 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.454 11.998 -5.043 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.338 11.250 -6.947 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.797 11.370 -6.248 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -13.261 11.313 -7.951 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.943 11.175 -9.134 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.653 11.203 -9.578 1.00 0.00 H new ATOM 285 N ARG A 22 -8.454 9.613 -2.299 1.00 0.00 N ATOM 286 CA ARG A 22 -7.334 8.844 -1.770 1.00 0.00 C ATOM 287 C ARG A 22 -6.021 9.283 -2.411 1.00 0.00 C ATOM 288 O ARG A 22 -5.911 9.359 -3.635 1.00 0.00 O ATOM 289 CB ARG A 22 -7.556 7.349 -2.010 1.00 0.00 C ATOM 290 CG ARG A 22 -6.458 6.470 -1.433 1.00 0.00 C ATOM 291 CD ARG A 22 -6.580 5.035 -1.920 1.00 0.00 C ATOM 292 NE ARG A 22 -7.842 4.424 -1.512 1.00 0.00 N ATOM 293 CZ ARG A 22 -8.289 3.269 -1.994 1.00 0.00 C ATOM 294 NH1 ARG A 22 -7.580 2.604 -2.895 1.00 0.00 N ATOM 295 NH2 ARG A 22 -9.448 2.778 -1.573 1.00 0.00 N ATOM 0 H ARG A 22 -8.585 9.528 -3.307 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.274 9.029 -0.697 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.511 7.057 -1.573 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.628 7.169 -3.083 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.484 6.870 -1.716 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -6.508 6.491 -0.344 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.501 5.013 -3.007 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.750 4.447 -1.529 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.411 4.910 -0.819 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.689 2.978 -3.220 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -7.926 1.718 -3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.996 3.287 -0.879 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.791 1.892 -1.943 1.00 0.00 H new ATOM 309 N TYR A 23 -5.029 9.572 -1.577 1.00 0.00 N ATOM 310 CA TYR A 23 -3.724 10.007 -2.062 1.00 0.00 C ATOM 311 C TYR A 23 -2.603 9.420 -1.210 1.00 0.00 C ATOM 312 O TYR A 23 -2.849 8.853 -0.145 1.00 0.00 O ATOM 313 CB TYR A 23 -3.638 11.534 -2.056 1.00 0.00 C ATOM 314 CG TYR A 23 -3.627 12.135 -0.669 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.758 12.093 0.137 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.486 12.746 -0.164 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.753 12.641 1.405 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.471 13.295 1.103 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.607 13.241 1.884 1.00 0.00 C ATOM 320 OH TYR A 23 -3.597 13.788 3.146 1.00 0.00 O ATOM 0 H TYR A 23 -5.103 9.513 -0.561 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.606 9.647 -3.084 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.734 11.841 -2.583 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.484 11.939 -2.612 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.657 11.624 -0.234 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.595 12.792 -0.773 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.641 12.600 2.018 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.575 13.764 1.481 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.713 14.170 3.330 1.00 0.00 H new ATOM 330 N TYR A 24 -1.371 9.562 -1.687 1.00 0.00 N ATOM 331 CA TYR A 24 -0.211 9.045 -0.971 1.00 0.00 C ATOM 332 C TYR A 24 0.680 10.183 -0.483 1.00 0.00 C ATOM 333 O TYR A 24 0.698 11.267 -1.066 1.00 0.00 O ATOM 334 CB TYR A 24 0.593 8.104 -1.872 1.00 0.00 C ATOM 335 CG TYR A 24 -0.258 7.083 -2.593 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.392 6.547 -1.994 1.00 0.00 C ATOM 337 CD2 TYR A 24 0.072 6.654 -3.872 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.172 5.614 -2.648 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.703 5.722 -4.535 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.823 5.204 -3.919 1.00 0.00 C ATOM 341 OH TYR A 24 -2.597 4.275 -4.575 1.00 0.00 O ATOM 0 H TYR A 24 -1.150 10.030 -2.566 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.569 8.490 -0.104 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.137 8.696 -2.608 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.337 7.584 -1.268 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.668 6.866 -1.000 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.950 7.056 -4.357 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.050 5.207 -2.168 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.433 5.401 -5.530 1.00 0.00 H new ATOM 0 HH TYR A 24 -3.365 4.036 -4.016 1.00 0.00 H new ATOM 351 N VAL A 25 1.419 9.928 0.592 1.00 0.00 N ATOM 352 CA VAL A 25 2.314 10.929 1.160 1.00 0.00 C ATOM 353 C VAL A 25 3.579 10.284 1.716 1.00 0.00 C ATOM 354 O VAL A 25 3.511 9.345 2.507 1.00 0.00 O ATOM 355 CB VAL A 25 1.623 11.729 2.280 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.633 12.594 3.019 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.496 12.577 1.712 1.00 0.00 C ATOM 0 H VAL A 25 1.415 9.036 1.087 1.00 0.00 H new ATOM 0 HA VAL A 25 2.582 11.609 0.351 1.00 0.00 H new ATOM 0 HB VAL A 25 1.193 11.026 2.993 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.127 13.152 3.807 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.402 11.959 3.460 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.095 13.291 2.320 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.019 13.135 2.518 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.900 13.274 0.977 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.240 11.931 1.233 1.00 0.00 H new ATOM 367 N ASN A 26 4.731 10.796 1.296 1.00 0.00 N ATOM 368 CA ASN A 26 6.012 10.269 1.753 1.00 0.00 C ATOM 369 C ASN A 26 6.387 10.851 3.112 1.00 0.00 C ATOM 370 O ASN A 26 6.120 12.020 3.395 1.00 0.00 O ATOM 371 CB ASN A 26 7.109 10.582 0.732 1.00 0.00 C ATOM 372 CG ASN A 26 8.428 9.921 1.081 1.00 0.00 C ATOM 373 OD1 ASN A 26 9.060 10.262 2.081 1.00 0.00 O ATOM 374 ND2 ASN A 26 8.851 8.972 0.255 1.00 0.00 N ATOM 0 H ASN A 26 4.804 11.574 0.641 1.00 0.00 H new ATOM 0 HA ASN A 26 5.916 9.188 1.855 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.789 10.249 -0.255 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.251 11.661 0.674 1.00 0.00 H new ATOM 0 HD21 ASN A 26 9.733 8.493 0.437 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.294 8.722 -0.562 1.00 0.00 H new ATOM 381 N THR A 27 7.008 10.029 3.952 1.00 0.00 N ATOM 382 CA THR A 27 7.419 10.461 5.282 1.00 0.00 C ATOM 383 C THR A 27 8.898 10.827 5.308 1.00 0.00 C ATOM 384 O THR A 27 9.301 11.781 5.975 1.00 0.00 O ATOM 385 CB THR A 27 7.153 9.368 6.335 1.00 0.00 C ATOM 386 OG1 THR A 27 7.904 8.191 6.018 1.00 0.00 O ATOM 387 CG2 THR A 27 5.672 9.029 6.401 1.00 0.00 C ATOM 0 H THR A 27 7.238 9.059 3.734 1.00 0.00 H new ATOM 0 HA THR A 27 6.825 11.342 5.526 1.00 0.00 H new ATOM 0 HB THR A 27 7.466 9.747 7.308 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.731 7.501 6.692 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.509 8.255 7.151 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.106 9.921 6.671 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.338 8.668 5.428 1.00 0.00 H new ATOM 395 N THR A 28 9.705 10.065 4.577 1.00 0.00 N ATOM 396 CA THR A 28 11.141 10.309 4.517 1.00 0.00 C ATOM 397 C THR A 28 11.438 11.713 4.004 1.00 0.00 C ATOM 398 O THR A 28 11.966 12.554 4.733 1.00 0.00 O ATOM 399 CB THR A 28 11.848 9.283 3.612 1.00 0.00 C ATOM 400 OG1 THR A 28 11.648 7.960 4.121 1.00 0.00 O ATOM 401 CG2 THR A 28 13.338 9.577 3.521 1.00 0.00 C ATOM 0 H THR A 28 9.388 9.273 4.018 1.00 0.00 H new ATOM 0 HA THR A 28 11.522 10.208 5.533 1.00 0.00 H new ATOM 0 HB THR A 28 11.418 9.356 2.613 1.00 0.00 H new ATOM 0 HG1 THR A 28 12.099 7.314 3.539 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.816 8.839 2.877 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.488 10.573 3.105 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.780 9.530 4.516 1.00 0.00 H new ATOM 409 N THR A 29 11.096 11.963 2.744 1.00 0.00 N ATOM 410 CA THR A 29 11.328 13.265 2.133 1.00 0.00 C ATOM 411 C THR A 29 10.218 14.247 2.494 1.00 0.00 C ATOM 412 O THR A 29 10.387 15.460 2.376 1.00 0.00 O ATOM 413 CB THR A 29 11.423 13.158 0.599 1.00 0.00 C ATOM 414 OG1 THR A 29 11.868 14.402 0.047 1.00 0.00 O ATOM 415 CG2 THR A 29 10.077 12.782 -0.002 1.00 0.00 C ATOM 0 H THR A 29 10.657 11.280 2.127 1.00 0.00 H new ATOM 0 HA THR A 29 12.277 13.632 2.524 1.00 0.00 H new ATOM 0 HB THR A 29 12.142 12.376 0.356 1.00 0.00 H new ATOM 0 HG1 THR A 29 11.927 14.325 -0.928 1.00 0.00 H new ATOM 0 HG21 THR A 29 10.169 12.712 -1.086 1.00 0.00 H new ATOM 0 HG22 THR A 29 9.756 11.820 0.397 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.340 13.544 0.251 1.00 0.00 H new ATOM 423 N ASN A 30 9.083 13.713 2.934 1.00 0.00 N ATOM 424 CA ASN A 30 7.945 14.543 3.313 1.00 0.00 C ATOM 425 C ASN A 30 7.352 15.242 2.093 1.00 0.00 C ATOM 426 O ASN A 30 7.182 16.461 2.086 1.00 0.00 O ATOM 427 CB ASN A 30 8.368 15.582 4.354 1.00 0.00 C ATOM 428 CG ASN A 30 9.181 14.973 5.480 1.00 0.00 C ATOM 429 OD1 ASN A 30 10.494 14.911 5.296 1.00 0.00 O flip ATOM 430 ND2 ASN A 30 8.633 14.563 6.504 1.00 0.00 N flip ATOM 0 H ASN A 30 8.927 12.710 3.037 1.00 0.00 H new ATOM 0 HA ASN A 30 7.183 13.895 3.746 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.953 16.362 3.868 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.480 16.060 4.768 1.00 0.00 H new ATOM 0 HD21 ASN A 30 7.620 14.631 6.602 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.192 14.156 7.254 1.00 0.00 H new ATOM 437 N GLU A 31 7.039 14.461 1.064 1.00 0.00 N ATOM 438 CA GLU A 31 6.465 15.006 -0.161 1.00 0.00 C ATOM 439 C GLU A 31 5.028 14.528 -0.348 1.00 0.00 C ATOM 440 O GLU A 31 4.652 13.453 0.121 1.00 0.00 O ATOM 441 CB GLU A 31 7.310 14.601 -1.370 1.00 0.00 C ATOM 442 CG GLU A 31 8.424 15.584 -1.691 1.00 0.00 C ATOM 443 CD GLU A 31 7.921 17.007 -1.838 1.00 0.00 C ATOM 444 OE1 GLU A 31 7.034 17.239 -2.686 1.00 0.00 O ATOM 445 OE2 GLU A 31 8.416 17.889 -1.105 1.00 0.00 O ATOM 0 H GLU A 31 7.173 13.450 1.054 1.00 0.00 H new ATOM 0 HA GLU A 31 6.460 16.093 -0.078 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.745 13.619 -1.186 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.661 14.504 -2.240 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.175 15.548 -0.901 1.00 0.00 H new ATOM 0 HG3 GLU A 31 8.917 15.280 -2.614 1.00 0.00 H new ATOM 452 N THR A 32 4.227 15.335 -1.037 1.00 0.00 N ATOM 453 CA THR A 32 2.831 14.996 -1.285 1.00 0.00 C ATOM 454 C THR A 32 2.615 14.585 -2.737 1.00 0.00 C ATOM 455 O THR A 32 3.120 15.229 -3.658 1.00 0.00 O ATOM 456 CB THR A 32 1.899 16.177 -0.953 1.00 0.00 C ATOM 457 OG1 THR A 32 2.275 16.761 0.299 1.00 0.00 O ATOM 458 CG2 THR A 32 0.449 15.721 -0.891 1.00 0.00 C ATOM 0 H THR A 32 4.521 16.228 -1.433 1.00 0.00 H new ATOM 0 HA THR A 32 2.588 14.157 -0.633 1.00 0.00 H new ATOM 0 HB THR A 32 1.996 16.921 -1.744 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.679 17.512 0.502 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.190 16.572 -0.655 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.157 15.304 -1.855 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.340 14.960 -0.118 1.00 0.00 H new ATOM 466 N THR A 33 1.860 13.509 -2.936 1.00 0.00 N ATOM 467 CA THR A 33 1.577 13.012 -4.277 1.00 0.00 C ATOM 468 C THR A 33 0.117 12.593 -4.411 1.00 0.00 C ATOM 469 O THR A 33 -0.639 12.625 -3.441 1.00 0.00 O ATOM 470 CB THR A 33 2.478 11.814 -4.633 1.00 0.00 C ATOM 471 OG1 THR A 33 2.543 11.656 -6.055 1.00 0.00 O ATOM 472 CG2 THR A 33 1.953 10.535 -4.000 1.00 0.00 C ATOM 0 H THR A 33 1.434 12.965 -2.186 1.00 0.00 H new ATOM 0 HA THR A 33 1.782 13.830 -4.968 1.00 0.00 H new ATOM 0 HB THR A 33 3.477 12.010 -4.243 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.979 10.805 -6.270 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.605 9.703 -4.266 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.932 10.648 -2.916 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.945 10.336 -4.364 1.00 0.00 H new ATOM 480 N TRP A 34 -0.271 12.201 -5.619 1.00 0.00 N ATOM 481 CA TRP A 34 -1.642 11.775 -5.879 1.00 0.00 C ATOM 482 C TRP A 34 -1.684 10.315 -6.319 1.00 0.00 C ATOM 483 O TRP A 34 -1.317 9.988 -7.447 1.00 0.00 O ATOM 484 CB TRP A 34 -2.279 12.662 -6.950 1.00 0.00 C ATOM 485 CG TRP A 34 -2.631 14.032 -6.455 1.00 0.00 C ATOM 486 CD1 TRP A 34 -1.992 15.201 -6.756 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.702 14.374 -5.570 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.603 16.249 -6.111 1.00 0.00 N ATOM 489 CE2 TRP A 34 -3.655 15.768 -5.377 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.699 13.638 -4.922 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.565 16.439 -4.564 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.601 14.305 -4.115 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.530 15.693 -3.943 1.00 0.00 C ATOM 0 H TRP A 34 0.343 12.169 -6.433 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.208 11.872 -4.953 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.592 12.753 -7.792 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.180 12.176 -7.325 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.133 15.289 -7.405 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.319 17.227 -6.169 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.763 12.568 -5.050 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.511 17.509 -4.428 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.374 13.746 -3.608 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.251 16.185 -3.307 1.00 0.00 H new ATOM 504 N GLU A 35 -2.134 9.444 -5.422 1.00 0.00 N ATOM 505 CA GLU A 35 -2.222 8.019 -5.719 1.00 0.00 C ATOM 506 C GLU A 35 -1.024 7.560 -6.544 1.00 0.00 C ATOM 507 O GLU A 35 -1.165 6.772 -7.479 1.00 0.00 O ATOM 508 CB GLU A 35 -3.520 7.712 -6.470 1.00 0.00 C ATOM 509 CG GLU A 35 -3.974 6.269 -6.336 1.00 0.00 C ATOM 510 CD GLU A 35 -4.793 6.029 -5.082 1.00 0.00 C ATOM 511 OE1 GLU A 35 -4.549 6.722 -4.072 1.00 0.00 O ATOM 512 OE2 GLU A 35 -5.678 5.149 -5.111 1.00 0.00 O ATOM 0 H GLU A 35 -2.443 9.700 -4.484 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.219 7.476 -4.774 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.308 8.368 -6.100 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.382 7.944 -7.526 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -4.566 5.996 -7.210 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -3.101 5.617 -6.325 1.00 0.00 H new ATOM 519 N ARG A 36 0.156 8.059 -6.191 1.00 0.00 N ATOM 520 CA ARG A 36 1.380 7.702 -6.899 1.00 0.00 C ATOM 521 C ARG A 36 2.612 8.103 -6.092 1.00 0.00 C ATOM 522 O ARG A 36 2.974 9.276 -6.008 1.00 0.00 O ATOM 523 CB ARG A 36 1.415 8.376 -8.272 1.00 0.00 C ATOM 524 CG ARG A 36 0.474 7.745 -9.285 1.00 0.00 C ATOM 525 CD ARG A 36 1.006 7.886 -10.702 1.00 0.00 C ATOM 526 NE ARG A 36 -0.071 7.963 -11.686 1.00 0.00 N ATOM 527 CZ ARG A 36 -0.673 6.897 -12.201 1.00 0.00 C ATOM 528 NH1 ARG A 36 -0.306 5.679 -11.829 1.00 0.00 N ATOM 529 NH2 ARG A 36 -1.646 7.049 -13.092 1.00 0.00 N ATOM 0 H ARG A 36 0.291 8.712 -5.419 1.00 0.00 H new ATOM 0 HA ARG A 36 1.391 6.620 -7.032 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.158 9.429 -8.157 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.433 8.337 -8.661 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.339 6.689 -9.049 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.507 8.216 -9.215 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.624 8.782 -10.770 1.00 0.00 H new ATOM 0 HD3 ARG A 36 1.649 7.037 -10.934 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.377 8.886 -11.994 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.441 5.558 -11.145 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.771 4.863 -12.227 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.931 7.985 -13.381 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.108 6.230 -13.487 1.00 0.00 H new ATOM 543 N PRO A 37 3.271 7.105 -5.484 1.00 0.00 N ATOM 544 CA PRO A 37 4.471 7.329 -4.673 1.00 0.00 C ATOM 545 C PRO A 37 5.673 7.739 -5.517 1.00 0.00 C ATOM 546 O PRO A 37 6.409 6.891 -6.021 1.00 0.00 O ATOM 547 CB PRO A 37 4.717 5.966 -4.020 1.00 0.00 C ATOM 548 CG PRO A 37 4.085 4.984 -4.944 1.00 0.00 C ATOM 549 CD PRO A 37 2.895 5.683 -5.541 1.00 0.00 C ATOM 0 HA PRO A 37 4.334 8.141 -3.959 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.783 5.770 -3.903 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.272 5.917 -3.026 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.784 4.672 -5.720 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.781 4.084 -4.409 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.709 5.357 -6.564 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.986 5.485 -4.973 1.00 0.00 H new