USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=10 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 26 ASN : amide:sc= 0.329 K(o=0.33,f=-9.9!) USER MOD Set 1.2: A 28 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 13 GLN : amide:sc= -3.9! C(o=-3!,f=-12!) USER MOD Set 2.2: A 15 TYR OH : rot -175:sc= 0.856 USER MOD Single : A 14 SER OG : rot 40:sc= 0.164 USER MOD Single : A 17 SER OG : rot 135:sc= -2.07 USER MOD Single : A 19 GLN : amide:sc= -0.345 K(o=-0.35,f=-2.7) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -54:sc= 1.15 USER MOD Single : A 30 ASN : amide:sc= -0.0116 X(o=-0.012,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -137:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 2.265 -0.276 -4.529 1.00 0.00 N ATOM 67 CA LEU A 8 3.245 0.704 -4.073 1.00 0.00 C ATOM 68 C LEU A 8 4.429 0.017 -3.399 1.00 0.00 C ATOM 69 O LEU A 8 4.309 -1.072 -2.838 1.00 0.00 O ATOM 70 CB LEU A 8 2.594 1.691 -3.102 1.00 0.00 C ATOM 71 CG LEU A 8 1.152 2.091 -3.419 1.00 0.00 C ATOM 72 CD1 LEU A 8 0.601 3.002 -2.333 1.00 0.00 C ATOM 73 CD2 LEU A 8 1.074 2.771 -4.778 1.00 0.00 C ATOM 0 HA LEU A 8 3.611 1.248 -4.944 1.00 0.00 H new ATOM 0 HB2 LEU A 8 2.618 1.256 -2.103 1.00 0.00 H new ATOM 0 HB3 LEU A 8 3.202 2.595 -3.071 1.00 0.00 H new ATOM 0 HG LEU A 8 0.543 1.188 -3.451 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -0.426 3.277 -2.575 1.00 0.00 H new ATOM 0 HD12 LEU A 8 0.621 2.481 -1.376 1.00 0.00 H new ATOM 0 HD13 LEU A 8 1.212 3.902 -2.269 1.00 0.00 H new ATOM 0 HD21 LEU A 8 0.041 3.049 -4.987 1.00 0.00 H new ATOM 0 HD22 LEU A 8 1.696 3.666 -4.773 1.00 0.00 H new ATOM 0 HD23 LEU A 8 1.429 2.086 -5.548 1.00 0.00 H new ATOM 85 N PRO A 9 5.600 0.669 -3.454 1.00 0.00 N ATOM 86 CA PRO A 9 6.828 0.141 -2.852 1.00 0.00 C ATOM 87 C PRO A 9 6.780 0.155 -1.328 1.00 0.00 C ATOM 88 O PRO A 9 6.042 0.926 -0.714 1.00 0.00 O ATOM 89 CB PRO A 9 7.911 1.095 -3.362 1.00 0.00 C ATOM 90 CG PRO A 9 7.191 2.367 -3.648 1.00 0.00 C ATOM 91 CD PRO A 9 5.816 1.971 -4.107 1.00 0.00 C ATOM 0 HA PRO A 9 6.998 -0.902 -3.121 1.00 0.00 H new ATOM 0 HB2 PRO A 9 8.693 1.241 -2.616 1.00 0.00 H new ATOM 0 HB3 PRO A 9 8.394 0.703 -4.257 1.00 0.00 H new ATOM 0 HG2 PRO A 9 7.140 2.995 -2.758 1.00 0.00 H new ATOM 0 HG3 PRO A 9 7.707 2.944 -4.415 1.00 0.00 H new ATOM 0 HD2 PRO A 9 5.066 2.702 -3.805 1.00 0.00 H new ATOM 0 HD3 PRO A 9 5.763 1.890 -5.193 1.00 0.00 H new ATOM 99 N PRO A 10 7.584 -0.716 -0.702 1.00 0.00 N ATOM 100 CA PRO A 10 7.651 -0.822 0.759 1.00 0.00 C ATOM 101 C PRO A 10 8.309 0.396 1.399 1.00 0.00 C ATOM 102 O PRO A 10 9.528 0.441 1.562 1.00 0.00 O ATOM 103 CB PRO A 10 8.505 -2.072 0.985 1.00 0.00 C ATOM 104 CG PRO A 10 9.338 -2.190 -0.245 1.00 0.00 C ATOM 105 CD PRO A 10 8.490 -1.665 -1.370 1.00 0.00 C ATOM 0 HA PRO A 10 6.660 -0.879 1.210 1.00 0.00 H new ATOM 0 HB2 PRO A 10 9.126 -1.972 1.875 1.00 0.00 H new ATOM 0 HB3 PRO A 10 7.883 -2.956 1.128 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.259 -1.615 -0.149 1.00 0.00 H new ATOM 0 HG3 PRO A 10 9.626 -3.226 -0.424 1.00 0.00 H new ATOM 0 HD2 PRO A 10 9.094 -1.174 -2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 10 7.940 -2.465 -1.865 1.00 0.00 H new ATOM 113 N GLY A 11 7.494 1.382 1.760 1.00 0.00 N ATOM 114 CA GLY A 11 8.016 2.587 2.378 1.00 0.00 C ATOM 115 C GLY A 11 7.050 3.751 2.286 1.00 0.00 C ATOM 116 O GLY A 11 7.023 4.615 3.162 1.00 0.00 O ATOM 0 H GLY A 11 6.482 1.368 1.636 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.240 2.387 3.426 1.00 0.00 H new ATOM 0 HA3 GLY A 11 8.956 2.860 1.898 1.00 0.00 H new ATOM 120 N TRP A 12 6.256 3.776 1.221 1.00 0.00 N ATOM 121 CA TRP A 12 5.285 4.845 1.017 1.00 0.00 C ATOM 122 C TRP A 12 4.004 4.573 1.798 1.00 0.00 C ATOM 123 O TRP A 12 3.562 3.429 1.902 1.00 0.00 O ATOM 124 CB TRP A 12 4.967 4.995 -0.472 1.00 0.00 C ATOM 125 CG TRP A 12 5.995 5.786 -1.222 1.00 0.00 C ATOM 126 CD1 TRP A 12 7.231 5.360 -1.615 1.00 0.00 C ATOM 127 CD2 TRP A 12 5.875 7.142 -1.667 1.00 0.00 C ATOM 128 NE1 TRP A 12 7.887 6.369 -2.278 1.00 0.00 N ATOM 129 CE2 TRP A 12 7.077 7.472 -2.324 1.00 0.00 C ATOM 130 CE3 TRP A 12 4.870 8.108 -1.576 1.00 0.00 C ATOM 131 CZ2 TRP A 12 7.298 8.727 -2.884 1.00 0.00 C ATOM 132 CZ3 TRP A 12 5.091 9.354 -2.133 1.00 0.00 C ATOM 133 CH2 TRP A 12 6.297 9.654 -2.781 1.00 0.00 C ATOM 0 H TRP A 12 6.266 3.069 0.486 1.00 0.00 H new ATOM 0 HA TRP A 12 5.722 5.774 1.384 1.00 0.00 H new ATOM 0 HB2 TRP A 12 4.883 4.005 -0.920 1.00 0.00 H new ATOM 0 HB3 TRP A 12 3.996 5.478 -0.582 1.00 0.00 H new ATOM 0 HD1 TRP A 12 7.634 4.375 -1.432 1.00 0.00 H new ATOM 0 HE1 TRP A 12 8.826 6.306 -2.672 1.00 0.00 H new ATOM 0 HE3 TRP A 12 3.937 7.886 -1.079 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 8.227 8.961 -3.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 4.321 10.109 -2.068 1.00 0.00 H new ATOM 0 HH2 TRP A 12 6.439 10.636 -3.207 1.00 0.00 H new ATOM 144 N GLN A 13 3.414 5.631 2.345 1.00 0.00 N ATOM 145 CA GLN A 13 2.184 5.504 3.117 1.00 0.00 C ATOM 146 C GLN A 13 0.978 5.955 2.299 1.00 0.00 C ATOM 147 O GLN A 13 1.081 6.860 1.470 1.00 0.00 O ATOM 148 CB GLN A 13 2.278 6.326 4.404 1.00 0.00 C ATOM 149 CG GLN A 13 3.330 5.818 5.375 1.00 0.00 C ATOM 150 CD GLN A 13 3.284 6.530 6.713 1.00 0.00 C ATOM 151 OE1 GLN A 13 3.145 7.752 6.774 1.00 0.00 O ATOM 152 NE2 GLN A 13 3.399 5.768 7.794 1.00 0.00 N ATOM 0 H GLN A 13 3.768 6.585 2.268 1.00 0.00 H new ATOM 0 HA GLN A 13 2.053 4.453 3.374 1.00 0.00 H new ATOM 0 HB2 GLN A 13 2.502 7.362 4.148 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.307 6.323 4.899 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.188 4.749 5.532 1.00 0.00 H new ATOM 0 HG3 GLN A 13 4.318 5.946 4.934 1.00 0.00 H new ATOM 0 HE21 GLN A 13 3.513 4.759 7.697 1.00 0.00 H new ATOM 0 HE22 GLN A 13 3.374 6.192 8.722 1.00 0.00 H new ATOM 161 N SER A 14 -0.164 5.319 2.537 1.00 0.00 N ATOM 162 CA SER A 14 -1.389 5.651 1.818 1.00 0.00 C ATOM 163 C SER A 14 -2.425 6.253 2.762 1.00 0.00 C ATOM 164 O SER A 14 -2.815 5.633 3.752 1.00 0.00 O ATOM 165 CB SER A 14 -1.962 4.406 1.140 1.00 0.00 C ATOM 166 OG SER A 14 -2.122 3.347 2.069 1.00 0.00 O ATOM 0 H SER A 14 -0.267 4.571 3.222 1.00 0.00 H new ATOM 0 HA SER A 14 -1.145 6.390 1.055 1.00 0.00 H new ATOM 0 HB2 SER A 14 -2.924 4.645 0.687 1.00 0.00 H new ATOM 0 HB3 SER A 14 -1.300 4.090 0.334 1.00 0.00 H new ATOM 0 HG SER A 14 -2.460 3.704 2.917 1.00 0.00 H new ATOM 172 N TYR A 15 -2.868 7.466 2.448 1.00 0.00 N ATOM 173 CA TYR A 15 -3.858 8.154 3.269 1.00 0.00 C ATOM 174 C TYR A 15 -5.031 8.633 2.419 1.00 0.00 C ATOM 175 O TYR A 15 -5.028 8.488 1.196 1.00 0.00 O ATOM 176 CB TYR A 15 -3.217 9.341 3.989 1.00 0.00 C ATOM 177 CG TYR A 15 -2.131 8.945 4.963 1.00 0.00 C ATOM 178 CD1 TYR A 15 -2.439 8.287 6.148 1.00 0.00 C ATOM 179 CD2 TYR A 15 -0.796 9.226 4.698 1.00 0.00 C ATOM 180 CE1 TYR A 15 -1.450 7.923 7.041 1.00 0.00 C ATOM 181 CE2 TYR A 15 0.200 8.865 5.584 1.00 0.00 C ATOM 182 CZ TYR A 15 -0.132 8.214 6.755 1.00 0.00 C ATOM 183 OH TYR A 15 0.856 7.853 7.641 1.00 0.00 O ATOM 0 H TYR A 15 -2.557 7.993 1.632 1.00 0.00 H new ATOM 0 HA TYR A 15 -4.234 7.448 4.010 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -2.798 10.021 3.248 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -3.991 9.891 4.525 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -3.469 8.056 6.374 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -0.533 9.736 3.783 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -1.707 7.413 7.958 1.00 0.00 H new ATOM 0 HE2 TYR A 15 1.233 9.091 5.362 1.00 0.00 H new ATOM 0 HH TYR A 15 1.718 8.199 7.329 1.00 0.00 H new ATOM 193 N LEU A 16 -6.034 9.204 3.077 1.00 0.00 N ATOM 194 CA LEU A 16 -7.216 9.706 2.384 1.00 0.00 C ATOM 195 C LEU A 16 -7.392 11.202 2.622 1.00 0.00 C ATOM 196 O LEU A 16 -7.192 11.692 3.733 1.00 0.00 O ATOM 197 CB LEU A 16 -8.463 8.953 2.851 1.00 0.00 C ATOM 198 CG LEU A 16 -8.544 7.478 2.457 1.00 0.00 C ATOM 199 CD1 LEU A 16 -9.803 6.842 3.026 1.00 0.00 C ATOM 200 CD2 LEU A 16 -8.505 7.327 0.943 1.00 0.00 C ATOM 0 H LEU A 16 -6.053 9.331 4.089 1.00 0.00 H new ATOM 0 HA LEU A 16 -7.078 9.541 1.315 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -8.519 9.022 3.937 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -9.341 9.463 2.454 1.00 0.00 H new ATOM 0 HG LEU A 16 -7.680 6.962 2.876 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -9.844 5.792 2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -9.789 6.917 4.113 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -10.680 7.360 2.638 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -8.564 6.271 0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -9.349 7.857 0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -7.574 7.745 0.560 1.00 0.00 H new ATOM 212 N SER A 17 -7.770 11.923 1.570 1.00 0.00 N ATOM 213 CA SER A 17 -7.971 13.364 1.664 1.00 0.00 C ATOM 214 C SER A 17 -9.165 13.688 2.557 1.00 0.00 C ATOM 215 O SER A 17 -10.046 12.859 2.785 1.00 0.00 O ATOM 216 CB SER A 17 -8.184 13.962 0.272 1.00 0.00 C ATOM 217 OG SER A 17 -9.019 13.133 -0.517 1.00 0.00 O ATOM 0 H SER A 17 -7.943 11.532 0.644 1.00 0.00 H new ATOM 0 HA SER A 17 -7.077 13.803 2.108 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.631 14.952 0.363 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.221 14.091 -0.223 1.00 0.00 H new ATOM 0 HG SER A 17 -9.687 13.684 -0.977 1.00 0.00 H new ATOM 223 N PRO A 18 -9.196 14.925 3.076 1.00 0.00 N ATOM 224 CA PRO A 18 -10.276 15.389 3.952 1.00 0.00 C ATOM 225 C PRO A 18 -11.594 15.563 3.205 1.00 0.00 C ATOM 226 O PRO A 18 -12.567 16.077 3.757 1.00 0.00 O ATOM 227 CB PRO A 18 -9.766 16.740 4.459 1.00 0.00 C ATOM 228 CG PRO A 18 -8.818 17.206 3.407 1.00 0.00 C ATOM 229 CD PRO A 18 -8.180 15.965 2.847 1.00 0.00 C ATOM 0 HA PRO A 18 -10.492 14.674 4.746 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -10.585 17.447 4.595 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -9.269 16.639 5.424 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.341 17.761 2.629 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.067 17.876 3.827 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.950 16.075 1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.244 15.731 3.354 1.00 0.00 H new ATOM 237 N GLN A 19 -11.618 15.132 1.948 1.00 0.00 N ATOM 238 CA GLN A 19 -12.817 15.242 1.126 1.00 0.00 C ATOM 239 C GLN A 19 -13.367 13.862 0.778 1.00 0.00 C ATOM 240 O GLN A 19 -14.551 13.712 0.479 1.00 0.00 O ATOM 241 CB GLN A 19 -12.514 16.021 -0.155 1.00 0.00 C ATOM 242 CG GLN A 19 -12.297 17.508 0.074 1.00 0.00 C ATOM 243 CD GLN A 19 -13.576 18.234 0.440 1.00 0.00 C ATOM 244 OE1 GLN A 19 -14.627 17.616 0.616 1.00 0.00 O ATOM 245 NE2 GLN A 19 -13.495 19.555 0.558 1.00 0.00 N ATOM 0 H GLN A 19 -10.821 14.704 1.477 1.00 0.00 H new ATOM 0 HA GLN A 19 -13.572 15.780 1.700 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -11.625 15.601 -0.624 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -13.338 15.886 -0.856 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -11.565 17.646 0.869 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -11.876 17.953 -0.828 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -12.604 20.027 0.404 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -14.324 20.097 0.803 1.00 0.00 H new ATOM 254 N GLY A 20 -12.497 12.857 0.818 1.00 0.00 N ATOM 255 CA GLY A 20 -12.914 11.503 0.504 1.00 0.00 C ATOM 256 C GLY A 20 -11.971 10.815 -0.463 1.00 0.00 C ATOM 257 O GLY A 20 -11.886 9.587 -0.490 1.00 0.00 O ATOM 0 H GLY A 20 -11.512 12.956 1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.973 10.922 1.424 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.916 11.525 0.076 1.00 0.00 H new ATOM 261 N ARG A 21 -11.262 11.608 -1.260 1.00 0.00 N ATOM 262 CA ARG A 21 -10.323 11.068 -2.235 1.00 0.00 C ATOM 263 C ARG A 21 -9.166 10.356 -1.540 1.00 0.00 C ATOM 264 O ARG A 21 -8.988 10.477 -0.327 1.00 0.00 O ATOM 265 CB ARG A 21 -9.784 12.186 -3.129 1.00 0.00 C ATOM 266 CG ARG A 21 -9.434 11.726 -4.535 1.00 0.00 C ATOM 267 CD ARG A 21 -10.625 11.076 -5.221 1.00 0.00 C ATOM 268 NE ARG A 21 -10.443 10.988 -6.668 1.00 0.00 N ATOM 269 CZ ARG A 21 -11.115 10.144 -7.443 1.00 0.00 C ATOM 270 NH1 ARG A 21 -12.009 9.321 -6.913 1.00 0.00 N ATOM 271 NH2 ARG A 21 -10.893 10.123 -8.751 1.00 0.00 N ATOM 0 H ARG A 21 -11.320 12.626 -1.249 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.855 10.343 -2.851 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.527 12.981 -3.190 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -8.896 12.615 -2.665 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.094 12.578 -5.124 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.606 11.018 -4.492 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.777 10.077 -4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -11.526 11.649 -5.003 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.763 11.608 -7.107 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.182 9.335 -5.908 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.524 8.674 -7.510 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.206 10.755 -9.162 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.409 9.475 -9.346 1.00 0.00 H new ATOM 285 N ARG A 22 -8.383 9.613 -2.315 1.00 0.00 N ATOM 286 CA ARG A 22 -7.245 8.881 -1.774 1.00 0.00 C ATOM 287 C ARG A 22 -5.935 9.395 -2.365 1.00 0.00 C ATOM 288 O ARG A 22 -5.821 9.581 -3.577 1.00 0.00 O ATOM 289 CB ARG A 22 -7.392 7.385 -2.057 1.00 0.00 C ATOM 290 CG ARG A 22 -6.174 6.566 -1.659 1.00 0.00 C ATOM 291 CD ARG A 22 -6.455 5.074 -1.741 1.00 0.00 C ATOM 292 NE ARG A 22 -6.417 4.584 -3.116 1.00 0.00 N ATOM 293 CZ ARG A 22 -6.402 3.296 -3.437 1.00 0.00 C ATOM 294 NH1 ARG A 22 -6.422 2.372 -2.487 1.00 0.00 N ATOM 295 NH2 ARG A 22 -6.366 2.929 -4.712 1.00 0.00 N ATOM 0 H ARG A 22 -8.516 9.502 -3.320 1.00 0.00 H new ATOM 0 HA ARG A 22 -7.224 9.040 -0.696 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.264 7.007 -1.523 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.583 7.242 -3.121 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -5.337 6.816 -2.311 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.875 6.826 -0.643 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -5.721 4.534 -1.143 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.434 4.865 -1.309 1.00 0.00 H new ATOM 0 HE ARG A 22 -6.401 5.269 -3.871 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.449 2.650 -1.506 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.410 1.383 -2.737 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -6.350 3.637 -5.446 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.354 1.939 -4.958 1.00 0.00 H new ATOM 309 N TYR A 23 -4.952 9.623 -1.502 1.00 0.00 N ATOM 310 CA TYR A 23 -3.652 10.118 -1.939 1.00 0.00 C ATOM 311 C TYR A 23 -2.528 9.509 -1.105 1.00 0.00 C ATOM 312 O TYR A 23 -2.764 8.975 -0.021 1.00 0.00 O ATOM 313 CB TYR A 23 -3.605 11.644 -1.841 1.00 0.00 C ATOM 314 CG TYR A 23 -3.484 12.156 -0.424 1.00 0.00 C ATOM 315 CD1 TYR A 23 -4.536 12.026 0.475 1.00 0.00 C ATOM 316 CD2 TYR A 23 -2.319 12.771 0.017 1.00 0.00 C ATOM 317 CE1 TYR A 23 -4.430 12.494 1.771 1.00 0.00 C ATOM 318 CE2 TYR A 23 -2.204 13.240 1.311 1.00 0.00 C ATOM 319 CZ TYR A 23 -3.262 13.099 2.184 1.00 0.00 C ATOM 320 OH TYR A 23 -3.152 13.566 3.474 1.00 0.00 O ATOM 0 H TYR A 23 -5.030 9.473 -0.496 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.510 9.822 -2.978 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -2.761 12.011 -2.424 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -4.508 12.057 -2.292 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -5.452 11.551 0.155 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.489 12.884 -0.664 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -5.258 12.386 2.457 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.290 13.715 1.637 1.00 0.00 H new ATOM 0 HH TYR A 23 -2.266 13.964 3.604 1.00 0.00 H new ATOM 330 N TYR A 24 -1.306 9.595 -1.619 1.00 0.00 N ATOM 331 CA TYR A 24 -0.146 9.051 -0.924 1.00 0.00 C ATOM 332 C TYR A 24 0.776 10.169 -0.446 1.00 0.00 C ATOM 333 O TYR A 24 0.746 11.282 -0.971 1.00 0.00 O ATOM 334 CB TYR A 24 0.624 8.098 -1.840 1.00 0.00 C ATOM 335 CG TYR A 24 -0.254 7.073 -2.522 1.00 0.00 C ATOM 336 CD1 TYR A 24 -1.380 6.562 -1.887 1.00 0.00 C ATOM 337 CD2 TYR A 24 0.042 6.616 -3.800 1.00 0.00 C ATOM 338 CE1 TYR A 24 -2.184 5.624 -2.506 1.00 0.00 C ATOM 339 CE2 TYR A 24 -0.758 5.680 -4.427 1.00 0.00 C ATOM 340 CZ TYR A 24 -1.870 5.187 -3.776 1.00 0.00 C ATOM 341 OH TYR A 24 -2.668 4.254 -4.396 1.00 0.00 O ATOM 0 H TYR A 24 -1.094 10.036 -2.514 1.00 0.00 H new ATOM 0 HA TYR A 24 -0.502 8.500 -0.054 1.00 0.00 H new ATOM 0 HB2 TYR A 24 1.146 8.680 -2.600 1.00 0.00 H new ATOM 0 HB3 TYR A 24 1.385 7.581 -1.255 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -1.631 6.904 -0.894 1.00 0.00 H new ATOM 0 HD2 TYR A 24 0.912 6.999 -4.312 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -3.054 5.235 -1.998 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.514 5.336 -5.421 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.308 4.055 -5.286 1.00 0.00 H new ATOM 351 N VAL A 25 1.595 9.864 0.555 1.00 0.00 N ATOM 352 CA VAL A 25 2.528 10.841 1.105 1.00 0.00 C ATOM 353 C VAL A 25 3.834 10.178 1.525 1.00 0.00 C ATOM 354 O VAL A 25 3.831 9.136 2.179 1.00 0.00 O ATOM 355 CB VAL A 25 1.923 11.574 2.317 1.00 0.00 C ATOM 356 CG1 VAL A 25 2.936 12.536 2.920 1.00 0.00 C ATOM 357 CG2 VAL A 25 0.652 12.307 1.917 1.00 0.00 C ATOM 0 H VAL A 25 1.632 8.948 1.002 1.00 0.00 H new ATOM 0 HA VAL A 25 2.730 11.565 0.316 1.00 0.00 H new ATOM 0 HB VAL A 25 1.665 10.834 3.075 1.00 0.00 H new ATOM 0 HG11 VAL A 25 2.491 13.045 3.775 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.816 11.981 3.246 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.228 13.273 2.172 1.00 0.00 H new ATOM 0 HG21 VAL A 25 0.239 12.819 2.786 1.00 0.00 H new ATOM 0 HG22 VAL A 25 0.882 13.037 1.141 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.077 11.591 1.537 1.00 0.00 H new ATOM 367 N ASN A 26 4.951 10.790 1.145 1.00 0.00 N ATOM 368 CA ASN A 26 6.267 10.258 1.483 1.00 0.00 C ATOM 369 C ASN A 26 6.669 10.659 2.899 1.00 0.00 C ATOM 370 O ASN A 26 6.663 11.840 3.247 1.00 0.00 O ATOM 371 CB ASN A 26 7.313 10.757 0.483 1.00 0.00 C ATOM 372 CG ASN A 26 8.560 9.893 0.473 1.00 0.00 C ATOM 373 OD1 ASN A 26 8.930 9.305 1.489 1.00 0.00 O ATOM 374 ND2 ASN A 26 9.214 9.813 -0.680 1.00 0.00 N ATOM 0 H ASN A 26 4.972 11.654 0.603 1.00 0.00 H new ATOM 0 HA ASN A 26 6.216 9.170 1.434 1.00 0.00 H new ATOM 0 HB2 ASN A 26 6.878 10.774 -0.516 1.00 0.00 H new ATOM 0 HB3 ASN A 26 7.587 11.783 0.729 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.060 9.247 -0.748 1.00 0.00 H new ATOM 0 HD22 ASN A 26 8.871 10.318 -1.497 1.00 0.00 H new ATOM 381 N THR A 27 7.017 9.667 3.712 1.00 0.00 N ATOM 382 CA THR A 27 7.421 9.916 5.091 1.00 0.00 C ATOM 383 C THR A 27 8.926 10.138 5.191 1.00 0.00 C ATOM 384 O THR A 27 9.468 10.309 6.284 1.00 0.00 O ATOM 385 CB THR A 27 7.024 8.746 6.012 1.00 0.00 C ATOM 386 OG1 THR A 27 7.516 7.513 5.476 1.00 0.00 O ATOM 387 CG2 THR A 27 5.513 8.671 6.169 1.00 0.00 C ATOM 0 H THR A 27 7.027 8.684 3.440 1.00 0.00 H new ATOM 0 HA THR A 27 6.901 10.817 5.415 1.00 0.00 H new ATOM 0 HB THR A 27 7.467 8.917 6.993 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.261 6.774 6.068 1.00 0.00 H new ATOM 0 HG21 THR A 27 5.256 7.838 6.823 1.00 0.00 H new ATOM 0 HG22 THR A 27 5.146 9.601 6.604 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.053 8.521 5.192 1.00 0.00 H new ATOM 395 N THR A 28 9.598 10.136 4.044 1.00 0.00 N ATOM 396 CA THR A 28 11.041 10.337 4.003 1.00 0.00 C ATOM 397 C THR A 28 11.384 11.796 3.722 1.00 0.00 C ATOM 398 O THR A 28 12.201 12.398 4.420 1.00 0.00 O ATOM 399 CB THR A 28 11.701 9.450 2.931 1.00 0.00 C ATOM 400 OG1 THR A 28 11.460 8.069 3.221 1.00 0.00 O ATOM 401 CG2 THR A 28 13.199 9.706 2.865 1.00 0.00 C ATOM 0 H THR A 28 9.166 9.997 3.131 1.00 0.00 H new ATOM 0 HA THR A 28 11.428 10.058 4.983 1.00 0.00 H new ATOM 0 HB THR A 28 11.263 9.699 1.965 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.882 7.512 2.534 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.644 9.068 2.101 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.379 10.752 2.615 1.00 0.00 H new ATOM 0 HG23 THR A 28 13.649 9.482 3.832 1.00 0.00 H new ATOM 409 N THR A 29 10.756 12.360 2.695 1.00 0.00 N ATOM 410 CA THR A 29 10.996 13.748 2.321 1.00 0.00 C ATOM 411 C THR A 29 9.724 14.578 2.444 1.00 0.00 C ATOM 412 O THR A 29 9.556 15.580 1.751 1.00 0.00 O ATOM 413 CB THR A 29 11.530 13.858 0.880 1.00 0.00 C ATOM 414 OG1 THR A 29 11.622 15.234 0.495 1.00 0.00 O ATOM 415 CG2 THR A 29 10.625 13.114 -0.090 1.00 0.00 C ATOM 0 H THR A 29 10.077 11.876 2.107 1.00 0.00 H new ATOM 0 HA THR A 29 11.747 14.135 3.009 1.00 0.00 H new ATOM 0 HB THR A 29 12.521 13.406 0.848 1.00 0.00 H new ATOM 0 HG1 THR A 29 10.754 15.669 0.625 1.00 0.00 H new ATOM 0 HG21 THR A 29 11.022 13.206 -1.101 1.00 0.00 H new ATOM 0 HG22 THR A 29 10.581 12.061 0.188 1.00 0.00 H new ATOM 0 HG23 THR A 29 9.623 13.541 -0.053 1.00 0.00 H new ATOM 423 N ASN A 30 8.830 14.155 3.333 1.00 0.00 N ATOM 424 CA ASN A 30 7.572 14.861 3.547 1.00 0.00 C ATOM 425 C ASN A 30 7.014 15.389 2.229 1.00 0.00 C ATOM 426 O ASN A 30 6.570 16.534 2.146 1.00 0.00 O ATOM 427 CB ASN A 30 7.772 16.017 4.529 1.00 0.00 C ATOM 428 CG ASN A 30 7.857 15.545 5.967 1.00 0.00 C ATOM 429 OD1 ASN A 30 6.936 15.759 6.757 1.00 0.00 O ATOM 430 ND2 ASN A 30 8.964 14.901 6.315 1.00 0.00 N ATOM 0 H ASN A 30 8.954 13.327 3.916 1.00 0.00 H new ATOM 0 HA ASN A 30 6.855 14.156 3.968 1.00 0.00 H new ATOM 0 HB2 ASN A 30 8.684 16.555 4.272 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.947 16.722 4.429 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.077 14.561 7.270 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.701 14.746 5.628 1.00 0.00 H new ATOM 437 N GLU A 31 7.039 14.546 1.201 1.00 0.00 N ATOM 438 CA GLU A 31 6.536 14.929 -0.113 1.00 0.00 C ATOM 439 C GLU A 31 5.088 14.479 -0.293 1.00 0.00 C ATOM 440 O GLU A 31 4.680 13.438 0.223 1.00 0.00 O ATOM 441 CB GLU A 31 7.409 14.325 -1.214 1.00 0.00 C ATOM 442 CG GLU A 31 8.559 15.223 -1.640 1.00 0.00 C ATOM 443 CD GLU A 31 8.085 16.531 -2.243 1.00 0.00 C ATOM 444 OE1 GLU A 31 7.852 17.488 -1.476 1.00 0.00 O ATOM 445 OE2 GLU A 31 7.947 16.597 -3.483 1.00 0.00 O ATOM 0 H GLU A 31 7.402 13.594 1.253 1.00 0.00 H new ATOM 0 HA GLU A 31 6.573 16.016 -0.185 1.00 0.00 H new ATOM 0 HB2 GLU A 31 7.812 13.374 -0.866 1.00 0.00 H new ATOM 0 HB3 GLU A 31 6.787 14.109 -2.082 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.190 15.433 -0.777 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.177 14.695 -2.366 1.00 0.00 H new ATOM 452 N THR A 32 4.316 15.273 -1.028 1.00 0.00 N ATOM 453 CA THR A 32 2.914 14.959 -1.276 1.00 0.00 C ATOM 454 C THR A 32 2.694 14.527 -2.721 1.00 0.00 C ATOM 455 O THR A 32 3.216 15.144 -3.651 1.00 0.00 O ATOM 456 CB THR A 32 2.006 16.164 -0.968 1.00 0.00 C ATOM 457 OG1 THR A 32 2.415 16.787 0.255 1.00 0.00 O ATOM 458 CG2 THR A 32 0.551 15.732 -0.861 1.00 0.00 C ATOM 0 H THR A 32 4.638 16.138 -1.462 1.00 0.00 H new ATOM 0 HA THR A 32 2.652 14.136 -0.611 1.00 0.00 H new ATOM 0 HB THR A 32 2.098 16.878 -1.787 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.833 17.553 0.442 1.00 0.00 H new ATOM 0 HG21 THR A 32 -0.071 16.600 -0.643 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.234 15.286 -1.803 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.447 15.000 -0.060 1.00 0.00 H new ATOM 466 N THR A 33 1.917 13.464 -2.905 1.00 0.00 N ATOM 467 CA THR A 33 1.628 12.949 -4.237 1.00 0.00 C ATOM 468 C THR A 33 0.162 12.555 -4.368 1.00 0.00 C ATOM 469 O THR A 33 -0.596 12.616 -3.400 1.00 0.00 O ATOM 470 CB THR A 33 2.508 11.730 -4.571 1.00 0.00 C ATOM 471 OG1 THR A 33 2.657 11.608 -5.990 1.00 0.00 O ATOM 472 CG2 THR A 33 1.901 10.454 -4.008 1.00 0.00 C ATOM 0 H THR A 33 1.476 12.943 -2.147 1.00 0.00 H new ATOM 0 HA THR A 33 1.850 13.751 -4.941 1.00 0.00 H new ATOM 0 HB THR A 33 3.487 11.880 -4.115 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.559 10.668 -6.250 1.00 0.00 H new ATOM 0 HG21 THR A 33 2.540 9.607 -4.257 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.816 10.539 -2.925 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.912 10.301 -4.439 1.00 0.00 H new ATOM 480 N TRP A 34 -0.232 12.150 -5.570 1.00 0.00 N ATOM 481 CA TRP A 34 -1.609 11.745 -5.827 1.00 0.00 C ATOM 482 C TRP A 34 -1.673 10.291 -6.282 1.00 0.00 C ATOM 483 O TRP A 34 -1.312 9.970 -7.414 1.00 0.00 O ATOM 484 CB TRP A 34 -2.240 12.652 -6.885 1.00 0.00 C ATOM 485 CG TRP A 34 -2.721 13.960 -6.336 1.00 0.00 C ATOM 486 CD1 TRP A 34 -2.142 15.185 -6.510 1.00 0.00 C ATOM 487 CD2 TRP A 34 -3.879 14.174 -5.522 1.00 0.00 C ATOM 488 NE1 TRP A 34 -2.870 16.147 -5.853 1.00 0.00 N ATOM 489 CE2 TRP A 34 -3.941 15.553 -5.240 1.00 0.00 C ATOM 490 CE3 TRP A 34 -4.871 13.336 -5.005 1.00 0.00 C ATOM 491 CZ2 TRP A 34 -4.955 16.109 -4.464 1.00 0.00 C ATOM 492 CZ3 TRP A 34 -5.876 13.889 -4.235 1.00 0.00 C ATOM 493 CH2 TRP A 34 -5.913 15.265 -3.971 1.00 0.00 C ATOM 0 H TRP A 34 0.383 12.093 -6.382 1.00 0.00 H new ATOM 0 HA TRP A 34 -2.169 11.840 -4.897 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -1.510 12.843 -7.672 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -3.078 12.130 -7.347 1.00 0.00 H new ATOM 0 HD1 TRP A 34 -1.244 15.370 -7.080 1.00 0.00 H new ATOM 0 HE1 TRP A 34 -2.649 17.142 -5.826 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -4.852 12.275 -5.204 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -4.984 17.169 -4.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -6.646 13.250 -3.829 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -6.713 15.667 -3.367 1.00 0.00 H new ATOM 504 N GLU A 35 -2.134 9.417 -5.393 1.00 0.00 N ATOM 505 CA GLU A 35 -2.244 7.997 -5.705 1.00 0.00 C ATOM 506 C GLU A 35 -1.051 7.528 -6.533 1.00 0.00 C ATOM 507 O GLU A 35 -1.204 6.759 -7.482 1.00 0.00 O ATOM 508 CB GLU A 35 -3.544 7.717 -6.461 1.00 0.00 C ATOM 509 CG GLU A 35 -4.037 6.287 -6.316 1.00 0.00 C ATOM 510 CD GLU A 35 -5.190 5.970 -7.249 1.00 0.00 C ATOM 511 OE1 GLU A 35 -5.027 6.151 -8.474 1.00 0.00 O ATOM 512 OE2 GLU A 35 -6.253 5.540 -6.755 1.00 0.00 O ATOM 0 H GLU A 35 -2.437 9.667 -4.452 1.00 0.00 H new ATOM 0 HA GLU A 35 -2.252 7.445 -4.765 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -4.317 8.397 -6.102 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -3.394 7.935 -7.518 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -3.214 5.601 -6.516 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -4.351 6.117 -5.286 1.00 0.00 H new ATOM 519 N ARG A 36 0.137 7.998 -6.166 1.00 0.00 N ATOM 520 CA ARG A 36 1.357 7.629 -6.875 1.00 0.00 C ATOM 521 C ARG A 36 2.593 8.031 -6.076 1.00 0.00 C ATOM 522 O ARG A 36 2.961 9.204 -6.004 1.00 0.00 O ATOM 523 CB ARG A 36 1.390 8.290 -8.254 1.00 0.00 C ATOM 524 CG ARG A 36 0.464 7.635 -9.266 1.00 0.00 C ATOM 525 CD ARG A 36 1.007 7.760 -10.681 1.00 0.00 C ATOM 526 NE ARG A 36 0.510 8.957 -11.355 1.00 0.00 N ATOM 527 CZ ARG A 36 1.085 10.150 -11.251 1.00 0.00 C ATOM 528 NH1 ARG A 36 2.171 10.304 -10.507 1.00 0.00 N ATOM 529 NH2 ARG A 36 0.574 11.192 -11.895 1.00 0.00 N ATOM 0 H ARG A 36 0.281 8.635 -5.382 1.00 0.00 H new ATOM 0 HA ARG A 36 1.362 6.546 -6.999 1.00 0.00 H new ATOM 0 HB2 ARG A 36 1.117 9.340 -8.151 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.410 8.262 -8.637 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.337 6.582 -9.016 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -0.522 8.097 -9.211 1.00 0.00 H new ATOM 0 HD2 ARG A 36 2.096 7.787 -10.650 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.727 6.878 -11.256 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.323 8.872 -11.937 1.00 0.00 H new ATOM 0 HH11 ARG A 36 2.568 9.505 -10.012 1.00 0.00 H new ATOM 0 HH12 ARG A 36 2.610 11.221 -10.429 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -0.261 11.077 -12.470 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.016 12.108 -11.815 1.00 0.00 H new ATOM 543 N PRO A 37 3.250 7.036 -5.461 1.00 0.00 N ATOM 544 CA PRO A 37 4.454 7.262 -4.656 1.00 0.00 C ATOM 545 C PRO A 37 5.655 7.659 -5.509 1.00 0.00 C ATOM 546 O PRO A 37 6.396 6.803 -5.991 1.00 0.00 O ATOM 547 CB PRO A 37 4.696 5.904 -3.992 1.00 0.00 C ATOM 548 CG PRO A 37 4.057 4.916 -4.905 1.00 0.00 C ATOM 549 CD PRO A 37 2.868 5.615 -5.504 1.00 0.00 C ATOM 0 HA PRO A 37 4.324 8.081 -3.949 1.00 0.00 H new ATOM 0 HB2 PRO A 37 5.761 5.704 -3.876 1.00 0.00 H new ATOM 0 HB3 PRO A 37 4.254 5.866 -2.996 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.752 4.595 -5.680 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.751 4.022 -4.361 1.00 0.00 H new ATOM 0 HD2 PRO A 37 2.677 5.281 -6.524 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.960 5.426 -4.931 1.00 0.00 H new