USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=7 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 Set 1.1: A 17 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -163:sc= -0.554 (180deg=-1.68!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot -150:sc= -2.09! USER MOD Single : A 15 GLN : amide:sc= -1.04 K(o=-1,f=-0.52) USER MOD Single : A 19 THR OG1 : rot 99:sc= -1.29 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 69:sc= 0.796 USER MOD ----------------------------------------------------------------- ATOM 59 N PRO A 6 -19.459 -46.031 19.542 1.00 0.00 N ATOM 60 CA PRO A 6 -19.310 -45.180 18.352 1.00 0.00 C ATOM 61 C PRO A 6 -18.006 -44.395 18.398 1.00 0.00 C ATOM 62 O PRO A 6 -17.525 -43.906 17.376 1.00 0.00 O ATOM 63 CB PRO A 6 -20.543 -44.278 18.391 1.00 0.00 C ATOM 64 CG PRO A 6 -20.972 -44.290 19.817 1.00 0.00 C ATOM 65 CD PRO A 6 -20.651 -45.679 20.313 1.00 0.00 C ATOM 0 HA PRO A 6 -19.254 -45.746 17.422 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -20.306 -43.268 18.057 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -21.330 -44.654 17.737 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -20.442 -43.533 20.395 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -22.036 -44.074 19.910 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -20.457 -45.691 21.386 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -21.471 -46.373 20.130 1.00 0.00 H new ATOM 73 N ALA A 7 -17.418 -44.316 19.590 1.00 0.00 N ATOM 74 CA ALA A 7 -16.148 -43.637 19.777 1.00 0.00 C ATOM 75 C ALA A 7 -15.116 -44.246 18.840 1.00 0.00 C ATOM 76 O ALA A 7 -14.209 -43.567 18.360 1.00 0.00 O ATOM 77 CB ALA A 7 -15.694 -43.813 21.222 1.00 0.00 C ATOM 0 H ALA A 7 -17.808 -44.718 20.443 1.00 0.00 H new ATOM 0 HA ALA A 7 -16.258 -42.575 19.558 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -14.741 -43.305 21.368 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -16.440 -43.385 21.892 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -15.577 -44.875 21.440 1.00 0.00 H new ATOM 83 N LYS A 8 -15.272 -45.542 18.590 1.00 0.00 N ATOM 84 CA LYS A 8 -14.373 -46.281 17.716 1.00 0.00 C ATOM 85 C LYS A 8 -14.249 -45.589 16.363 1.00 0.00 C ATOM 86 O LYS A 8 -13.229 -45.710 15.684 1.00 0.00 O ATOM 87 CB LYS A 8 -14.899 -47.706 17.541 1.00 0.00 C ATOM 88 CG LYS A 8 -16.171 -47.735 16.695 1.00 0.00 C ATOM 89 CD LYS A 8 -15.922 -48.402 15.340 1.00 0.00 C ATOM 90 CE LYS A 8 -16.403 -49.858 15.314 1.00 0.00 C ATOM 91 NZ LYS A 8 -16.427 -50.461 16.679 1.00 0.00 N ATOM 0 H LYS A 8 -16.023 -46.106 18.987 1.00 0.00 H new ATOM 0 HA LYS A 8 -13.382 -46.314 18.168 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.133 -48.322 17.069 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -15.102 -48.143 18.519 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -16.954 -48.273 17.229 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -16.532 -46.718 16.541 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -16.434 -47.838 14.560 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.857 -48.369 15.111 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -17.402 -49.903 14.880 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -15.749 -50.445 14.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.473 -51.497 16.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.564 -50.191 17.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -17.261 -50.116 17.196 1.00 0.00 H new ATOM 105 N ALA A 9 -15.295 -44.866 15.974 1.00 0.00 N ATOM 106 CA ALA A 9 -15.304 -44.157 14.698 1.00 0.00 C ATOM 107 C ALA A 9 -14.382 -42.946 14.755 1.00 0.00 C ATOM 108 O ALA A 9 -13.660 -42.659 13.800 1.00 0.00 O ATOM 109 CB ALA A 9 -16.724 -43.715 14.358 1.00 0.00 C ATOM 0 H ALA A 9 -16.147 -44.756 16.524 1.00 0.00 H new ATOM 0 HA ALA A 9 -14.944 -44.832 13.922 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -16.722 -43.187 13.405 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -17.370 -44.590 14.287 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -17.096 -43.052 15.139 1.00 0.00 H new ATOM 115 N ALA A 10 -14.410 -42.236 15.880 1.00 0.00 N ATOM 116 CA ALA A 10 -13.575 -41.050 16.063 1.00 0.00 C ATOM 117 C ALA A 10 -12.130 -41.350 15.682 1.00 0.00 C ATOM 118 O ALA A 10 -11.468 -40.534 15.041 1.00 0.00 O ATOM 119 CB ALA A 10 -13.644 -40.584 17.515 1.00 0.00 C ATOM 0 H ALA A 10 -15.002 -42.461 16.680 1.00 0.00 H new ATOM 0 HA ALA A 10 -13.949 -40.258 15.414 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -13.019 -39.700 17.644 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -14.675 -40.340 17.770 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -13.287 -41.379 18.170 1.00 0.00 H new ATOM 125 N PHE A 11 -11.644 -42.524 16.077 1.00 0.00 N ATOM 126 CA PHE A 11 -10.273 -42.921 15.770 1.00 0.00 C ATOM 127 C PHE A 11 -10.049 -42.912 14.261 1.00 0.00 C ATOM 128 O PHE A 11 -9.053 -42.372 13.779 1.00 0.00 O ATOM 129 CB PHE A 11 -9.981 -44.311 16.348 1.00 0.00 C ATOM 130 CG PHE A 11 -8.520 -44.726 16.233 1.00 0.00 C ATOM 131 CD1 PHE A 11 -7.557 -43.808 15.827 1.00 0.00 C ATOM 132 CD2 PHE A 11 -8.137 -46.031 16.535 1.00 0.00 C ATOM 133 CE1 PHE A 11 -6.231 -44.189 15.723 1.00 0.00 C ATOM 134 CE2 PHE A 11 -6.808 -46.406 16.428 1.00 0.00 C ATOM 135 CZ PHE A 11 -5.857 -45.487 16.023 1.00 0.00 C ATOM 0 H PHE A 11 -12.176 -43.214 16.608 1.00 0.00 H new ATOM 0 HA PHE A 11 -9.589 -42.206 16.227 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.273 -44.327 17.398 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -10.600 -45.046 15.834 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -7.845 -42.794 15.592 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -8.877 -46.751 16.853 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.487 -43.473 15.407 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -6.514 -47.419 16.661 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.822 -45.783 15.941 1.00 0.00 H new ATOM 145 N ASN A 12 -10.978 -43.506 13.515 1.00 0.00 N ATOM 146 CA ASN A 12 -10.873 -43.555 12.058 1.00 0.00 C ATOM 147 C ASN A 12 -11.095 -42.170 11.454 1.00 0.00 C ATOM 148 O ASN A 12 -10.615 -41.880 10.359 1.00 0.00 O ATOM 149 CB ASN A 12 -11.897 -44.536 11.495 1.00 0.00 C ATOM 150 CG ASN A 12 -11.429 -45.070 10.147 1.00 0.00 C ATOM 151 OD1 ASN A 12 -10.503 -45.878 10.076 1.00 0.00 O ATOM 152 ND2 ASN A 12 -12.071 -44.620 9.075 1.00 0.00 N ATOM 0 H ASN A 12 -11.810 -43.959 13.894 1.00 0.00 H new ATOM 0 HA ASN A 12 -9.870 -43.891 11.796 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -12.041 -45.362 12.191 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.862 -44.041 11.383 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.802 -44.944 8.146 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.833 -43.950 9.181 1.00 0.00 H new ATOM 159 N SER A 13 -11.827 -41.320 12.171 1.00 0.00 N ATOM 160 CA SER A 13 -12.117 -39.968 11.703 1.00 0.00 C ATOM 161 C SER A 13 -10.833 -39.164 11.538 1.00 0.00 C ATOM 162 O SER A 13 -10.778 -38.227 10.742 1.00 0.00 O ATOM 163 CB SER A 13 -13.045 -39.271 12.692 1.00 0.00 C ATOM 164 OG SER A 13 -13.957 -40.204 13.251 1.00 0.00 O ATOM 0 H SER A 13 -12.231 -41.545 13.080 1.00 0.00 H new ATOM 0 HA SER A 13 -12.606 -40.034 10.731 1.00 0.00 H new ATOM 0 HB2 SER A 13 -12.459 -38.805 13.484 1.00 0.00 H new ATOM 0 HB3 SER A 13 -13.592 -38.474 12.189 1.00 0.00 H new ATOM 0 HG SER A 13 -14.794 -39.748 13.477 1.00 0.00 H new ATOM 170 N LEU A 14 -9.801 -39.530 12.292 1.00 0.00 N ATOM 171 CA LEU A 14 -8.522 -38.830 12.219 1.00 0.00 C ATOM 172 C LEU A 14 -8.041 -38.754 10.774 1.00 0.00 C ATOM 173 O LEU A 14 -7.271 -37.865 10.413 1.00 0.00 O ATOM 174 CB LEU A 14 -7.481 -39.538 13.085 1.00 0.00 C ATOM 175 CG LEU A 14 -6.122 -38.843 13.001 1.00 0.00 C ATOM 176 CD1 LEU A 14 -6.238 -37.353 13.332 1.00 0.00 C ATOM 177 CD2 LEU A 14 -5.096 -39.513 13.920 1.00 0.00 C ATOM 0 H LEU A 14 -9.824 -40.303 12.957 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.659 -37.816 12.595 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.819 -39.556 14.121 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.382 -40.575 12.764 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.774 -38.939 11.973 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.255 -36.887 13.263 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.916 -36.875 12.625 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.626 -37.234 14.344 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.140 -38.995 13.837 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.446 -39.466 14.951 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.971 -40.555 13.627 1.00 0.00 H new ATOM 189 N GLN A 15 -8.504 -39.689 9.952 1.00 0.00 N ATOM 190 CA GLN A 15 -8.126 -39.726 8.542 1.00 0.00 C ATOM 191 C GLN A 15 -8.951 -38.717 7.749 1.00 0.00 C ATOM 192 O GLN A 15 -8.500 -38.201 6.726 1.00 0.00 O ATOM 193 CB GLN A 15 -8.341 -41.130 7.980 1.00 0.00 C ATOM 194 CG GLN A 15 -7.415 -41.406 6.794 1.00 0.00 C ATOM 195 CD GLN A 15 -5.955 -41.201 7.190 1.00 0.00 C ATOM 196 OE1 GLN A 15 -5.169 -40.648 6.421 1.00 0.00 O ATOM 197 NE2 GLN A 15 -5.587 -41.647 8.387 1.00 0.00 N ATOM 0 H GLN A 15 -9.142 -40.432 10.237 1.00 0.00 H new ATOM 0 HA GLN A 15 -7.071 -39.465 8.455 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -8.162 -41.868 8.762 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -9.379 -41.243 7.667 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -7.561 -42.427 6.442 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.669 -40.744 5.966 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.270 -42.100 8.995 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.622 -41.536 8.698 1.00 0.00 H new ATOM 206 N ALA A 16 -10.160 -38.442 8.226 1.00 0.00 N ATOM 207 CA ALA A 16 -11.053 -37.497 7.565 1.00 0.00 C ATOM 208 C ALA A 16 -10.758 -36.073 8.023 1.00 0.00 C ATOM 209 O ALA A 16 -11.010 -35.111 7.297 1.00 0.00 O ATOM 210 CB ALA A 16 -12.503 -37.852 7.874 1.00 0.00 C ATOM 0 H ALA A 16 -10.546 -38.862 9.072 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.889 -37.557 6.489 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.165 -37.143 7.378 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.715 -38.859 7.515 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -12.667 -37.809 8.951 1.00 0.00 H new ATOM 216 N SER A 17 -10.229 -35.946 9.235 1.00 0.00 N ATOM 217 CA SER A 17 -9.902 -34.640 9.797 1.00 0.00 C ATOM 218 C SER A 17 -9.049 -33.837 8.823 1.00 0.00 C ATOM 219 O SER A 17 -9.056 -32.606 8.846 1.00 0.00 O ATOM 220 CB SER A 17 -9.160 -34.813 11.119 1.00 0.00 C ATOM 221 OG SER A 17 -8.383 -33.659 11.406 1.00 0.00 O ATOM 0 H SER A 17 -10.017 -36.733 9.848 1.00 0.00 H new ATOM 0 HA SER A 17 -10.830 -34.097 9.975 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.874 -34.988 11.924 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.515 -35.690 11.069 1.00 0.00 H new ATOM 0 HG SER A 17 -7.914 -33.784 12.257 1.00 0.00 H new ATOM 227 N ALA A 18 -8.312 -34.539 7.967 1.00 0.00 N ATOM 228 CA ALA A 18 -7.450 -33.888 6.987 1.00 0.00 C ATOM 229 C ALA A 18 -8.260 -33.431 5.780 1.00 0.00 C ATOM 230 O ALA A 18 -7.910 -32.450 5.123 1.00 0.00 O ATOM 231 CB ALA A 18 -6.351 -34.849 6.539 1.00 0.00 C ATOM 0 H ALA A 18 -8.295 -35.558 7.933 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.996 -33.014 7.453 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.712 -34.355 5.807 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.754 -35.146 7.401 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.802 -35.733 6.089 1.00 0.00 H new ATOM 237 N THR A 19 -9.342 -34.148 5.485 1.00 0.00 N ATOM 238 CA THR A 19 -10.194 -33.811 4.348 1.00 0.00 C ATOM 239 C THR A 19 -10.791 -32.421 4.514 1.00 0.00 C ATOM 240 O THR A 19 -10.735 -31.603 3.596 1.00 0.00 O ATOM 241 CB THR A 19 -11.303 -34.850 4.191 1.00 0.00 C ATOM 242 OG1 THR A 19 -11.039 -35.971 5.017 1.00 0.00 O ATOM 243 CG2 THR A 19 -11.433 -35.294 2.735 1.00 0.00 C ATOM 0 H THR A 19 -9.648 -34.963 6.016 1.00 0.00 H new ATOM 0 HA THR A 19 -9.580 -33.814 3.447 1.00 0.00 H new ATOM 0 HB THR A 19 -12.245 -34.393 4.495 1.00 0.00 H new ATOM 0 HG1 THR A 19 -11.564 -35.901 5.842 1.00 0.00 H new ATOM 0 HG21 THR A 19 -12.229 -36.034 2.650 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.670 -34.432 2.112 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.492 -35.734 2.403 1.00 0.00 H new ATOM 251 N GLU A 20 -11.353 -32.149 5.685 1.00 0.00 N ATOM 252 CA GLU A 20 -11.946 -30.852 5.957 1.00 0.00 C ATOM 253 C GLU A 20 -10.895 -29.747 5.847 1.00 0.00 C ATOM 254 O GLU A 20 -11.237 -28.567 5.752 1.00 0.00 O ATOM 255 CB GLU A 20 -12.553 -30.855 7.352 1.00 0.00 C ATOM 256 CG GLU A 20 -14.031 -31.202 7.312 1.00 0.00 C ATOM 257 CD GLU A 20 -14.818 -30.080 6.649 1.00 0.00 C ATOM 258 OE1 GLU A 20 -14.301 -28.945 6.591 1.00 0.00 O ATOM 259 OE2 GLU A 20 -15.951 -30.337 6.190 1.00 0.00 O ATOM 0 H GLU A 20 -11.409 -32.811 6.459 1.00 0.00 H new ATOM 0 HA GLU A 20 -12.726 -30.659 5.221 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.026 -31.574 7.978 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.420 -29.875 7.811 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -14.179 -32.132 6.764 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -14.401 -31.366 8.324 1.00 0.00 H new ATOM 266 N TYR A 21 -9.616 -30.127 5.870 1.00 0.00 N ATOM 267 CA TYR A 21 -8.526 -29.168 5.785 1.00 0.00 C ATOM 268 C TYR A 21 -8.058 -28.983 4.341 1.00 0.00 C ATOM 269 O TYR A 21 -7.272 -28.084 4.059 1.00 0.00 O ATOM 270 CB TYR A 21 -7.357 -29.645 6.645 1.00 0.00 C ATOM 271 CG TYR A 21 -7.687 -29.803 8.119 1.00 0.00 C ATOM 272 CD1 TYR A 21 -8.928 -29.431 8.625 1.00 0.00 C ATOM 273 CD2 TYR A 21 -6.731 -30.327 8.976 1.00 0.00 C ATOM 274 CE1 TYR A 21 -9.201 -29.582 9.976 1.00 0.00 C ATOM 275 CE2 TYR A 21 -7.010 -30.476 10.325 1.00 0.00 C ATOM 276 CZ TYR A 21 -8.241 -30.104 10.817 1.00 0.00 C ATOM 277 OH TYR A 21 -8.516 -30.255 12.157 1.00 0.00 O ATOM 0 H TYR A 21 -9.314 -31.098 5.947 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.889 -28.207 6.150 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.005 -30.602 6.259 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -6.534 -28.937 6.543 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -9.680 -29.024 7.965 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.766 -30.620 8.591 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -10.164 -29.291 10.369 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -6.263 -30.883 10.990 1.00 0.00 H new ATOM 0 HH TYR A 21 -7.735 -30.637 12.610 1.00 0.00 H new ATOM 287 N ILE A 22 -8.538 -29.820 3.418 1.00 0.00 N ATOM 288 CA ILE A 22 -8.155 -29.720 2.021 1.00 0.00 C ATOM 289 C ILE A 22 -8.207 -28.260 1.546 1.00 0.00 C ATOM 290 O ILE A 22 -7.490 -27.876 0.622 1.00 0.00 O ATOM 291 CB ILE A 22 -9.093 -30.626 1.214 1.00 0.00 C ATOM 292 CG1 ILE A 22 -8.589 -32.085 1.257 1.00 0.00 C ATOM 293 CG2 ILE A 22 -9.237 -30.161 -0.232 1.00 0.00 C ATOM 294 CD1 ILE A 22 -7.370 -32.283 0.343 1.00 0.00 C ATOM 0 H ILE A 22 -9.194 -30.574 3.621 1.00 0.00 H new ATOM 0 HA ILE A 22 -7.126 -30.049 1.878 1.00 0.00 H new ATOM 0 HB ILE A 22 -10.079 -30.568 1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -8.325 -32.351 2.281 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -9.390 -32.758 0.949 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -9.910 -30.833 -0.765 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -9.644 -29.150 -0.250 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -8.260 -30.168 -0.715 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -7.040 -33.320 0.396 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -7.642 -32.041 -0.684 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -6.562 -31.628 0.668 1.00 0.00 H new ATOM 306 N GLY A 23 -9.058 -27.454 2.177 1.00 0.00 N ATOM 307 CA GLY A 23 -9.198 -26.047 1.810 1.00 0.00 C ATOM 308 C GLY A 23 -7.997 -25.229 2.279 1.00 0.00 C ATOM 309 O GLY A 23 -7.179 -24.791 1.469 1.00 0.00 O ATOM 0 H GLY A 23 -9.661 -27.751 2.944 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -9.300 -25.960 0.728 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -10.110 -25.643 2.250 1.00 0.00 H new ATOM 313 N TYR A 24 -7.903 -25.016 3.587 1.00 0.00 N ATOM 314 CA TYR A 24 -6.807 -24.237 4.170 1.00 0.00 C ATOM 315 C TYR A 24 -5.803 -25.164 4.850 1.00 0.00 C ATOM 316 O TYR A 24 -5.285 -24.859 5.923 1.00 0.00 O ATOM 317 CB TYR A 24 -7.340 -23.218 5.186 1.00 0.00 C ATOM 318 CG TYR A 24 -8.819 -23.345 5.470 1.00 0.00 C ATOM 319 CD1 TYR A 24 -9.273 -24.258 6.406 1.00 0.00 C ATOM 320 CD2 TYR A 24 -9.718 -22.546 4.792 1.00 0.00 C ATOM 321 CE1 TYR A 24 -10.629 -24.368 6.663 1.00 0.00 C ATOM 322 CE2 TYR A 24 -11.074 -22.657 5.047 1.00 0.00 C ATOM 323 CZ TYR A 24 -11.523 -23.567 5.983 1.00 0.00 C ATOM 324 OH TYR A 24 -12.871 -23.674 6.239 1.00 0.00 O ATOM 0 H TYR A 24 -8.573 -25.372 4.269 1.00 0.00 H new ATOM 0 HA TYR A 24 -6.310 -23.698 3.364 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -6.791 -23.331 6.121 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -7.137 -22.213 4.817 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -8.570 -24.884 6.935 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.363 -21.834 4.062 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -10.986 -25.079 7.394 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -11.778 -22.034 4.516 1.00 0.00 H new ATOM 0 HH TYR A 24 -13.362 -23.039 5.677 1.00 0.00 H new ATOM 334 N ALA A 25 -5.543 -26.305 4.222 1.00 0.00 N ATOM 335 CA ALA A 25 -4.616 -27.296 4.767 1.00 0.00 C ATOM 336 C ALA A 25 -3.265 -26.671 5.098 1.00 0.00 C ATOM 337 O ALA A 25 -2.850 -26.652 6.256 1.00 0.00 O ATOM 338 CB ALA A 25 -4.425 -28.443 3.768 1.00 0.00 C ATOM 0 H ALA A 25 -5.962 -26.570 3.331 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.047 -27.684 5.690 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.733 -29.176 4.183 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -5.386 -28.920 3.574 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.020 -28.050 2.835 1.00 0.00 H new ATOM 344 N TRP A 26 -2.574 -26.173 4.077 1.00 0.00 N ATOM 345 CA TRP A 26 -1.270 -25.567 4.254 1.00 0.00 C ATOM 346 C TRP A 26 -1.276 -24.561 5.398 1.00 0.00 C ATOM 347 O TRP A 26 -0.385 -24.572 6.246 1.00 0.00 O ATOM 348 CB TRP A 26 -0.863 -24.901 2.951 1.00 0.00 C ATOM 349 CG TRP A 26 -0.909 -25.851 1.792 1.00 0.00 C ATOM 350 CD1 TRP A 26 -1.639 -25.710 0.644 1.00 0.00 C ATOM 351 CD2 TRP A 26 -0.195 -27.101 1.669 1.00 0.00 C ATOM 352 NE1 TRP A 26 -1.410 -26.794 -0.158 1.00 0.00 N ATOM 353 CE2 TRP A 26 -0.539 -27.658 0.431 1.00 0.00 C ATOM 354 CE3 TRP A 26 0.700 -27.798 2.484 1.00 0.00 C ATOM 355 CZ2 TRP A 26 -0.023 -28.869 0.000 1.00 0.00 C ATOM 356 CZ3 TRP A 26 1.221 -29.012 2.060 1.00 0.00 C ATOM 357 CH2 TRP A 26 0.862 -29.543 0.827 1.00 0.00 C ATOM 0 H TRP A 26 -2.904 -26.181 3.112 1.00 0.00 H new ATOM 0 HA TRP A 26 -0.547 -26.340 4.514 1.00 0.00 H new ATOM 0 HB2 TRP A 26 -1.524 -24.057 2.754 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.145 -24.499 3.050 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -2.289 -24.880 0.410 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -1.835 -26.936 -1.074 1.00 0.00 H new ATOM 0 HE3 TRP A 26 0.986 -27.392 3.443 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -0.304 -29.279 -0.959 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 1.911 -29.549 2.694 1.00 0.00 H new ATOM 0 HH2 TRP A 26 1.276 -30.489 0.510 1.00 0.00 H new ATOM 368 N ALA A 27 -2.283 -23.695 5.426 1.00 0.00 N ATOM 369 CA ALA A 27 -2.387 -22.696 6.483 1.00 0.00 C ATOM 370 C ALA A 27 -2.623 -23.379 7.823 1.00 0.00 C ATOM 371 O ALA A 27 -1.914 -23.119 8.794 1.00 0.00 O ATOM 372 CB ALA A 27 -3.520 -21.723 6.184 1.00 0.00 C ATOM 0 H ALA A 27 -3.033 -23.664 4.735 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.452 -22.137 6.529 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.585 -20.984 6.982 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.326 -21.219 5.237 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.461 -22.269 6.118 1.00 0.00 H new ATOM 378 N MET A 28 -3.615 -24.268 7.869 1.00 0.00 N ATOM 379 CA MET A 28 -3.925 -24.998 9.088 1.00 0.00 C ATOM 380 C MET A 28 -2.677 -25.722 9.566 1.00 0.00 C ATOM 381 O MET A 28 -2.306 -25.638 10.737 1.00 0.00 O ATOM 382 CB MET A 28 -5.050 -26.009 8.820 1.00 0.00 C ATOM 383 CG MET A 28 -6.124 -26.031 9.916 1.00 0.00 C ATOM 384 SD MET A 28 -5.459 -25.827 11.583 1.00 0.00 S ATOM 385 CE MET A 28 -6.947 -25.382 12.493 1.00 0.00 C ATOM 0 H MET A 28 -4.214 -24.496 7.076 1.00 0.00 H new ATOM 0 HA MET A 28 -4.258 -24.301 9.857 1.00 0.00 H new ATOM 0 HB2 MET A 28 -5.520 -25.773 7.865 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.618 -27.005 8.725 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.846 -25.238 9.722 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.666 -26.975 9.863 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.698 -25.223 13.542 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.368 -24.466 12.077 1.00 0.00 H new ATOM 0 HE3 MET A 28 -7.678 -26.187 12.411 1.00 0.00 H new ATOM 395 N VAL A 29 -2.019 -26.415 8.642 1.00 0.00 N ATOM 396 CA VAL A 29 -0.794 -27.136 8.958 1.00 0.00 C ATOM 397 C VAL A 29 0.209 -26.171 9.571 1.00 0.00 C ATOM 398 O VAL A 29 0.757 -26.424 10.642 1.00 0.00 O ATOM 399 CB VAL A 29 -0.222 -27.761 7.688 1.00 0.00 C ATOM 400 CG1 VAL A 29 1.116 -28.440 7.972 1.00 0.00 C ATOM 401 CG2 VAL A 29 -1.212 -28.757 7.093 1.00 0.00 C ATOM 0 H VAL A 29 -2.315 -26.492 7.669 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.007 -27.932 9.672 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.051 -26.966 6.963 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.504 -28.878 7.052 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.825 -27.703 8.350 1.00 0.00 H new ATOM 0 HG13 VAL A 29 0.975 -29.224 8.716 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.789 -29.194 6.188 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.414 -29.546 7.817 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -2.142 -28.244 6.848 1.00 0.00 H new ATOM 411 N VAL A 30 0.426 -25.051 8.888 1.00 0.00 N ATOM 412 CA VAL A 30 1.345 -24.026 9.363 1.00 0.00 C ATOM 413 C VAL A 30 0.949 -23.591 10.767 1.00 0.00 C ATOM 414 O VAL A 30 1.792 -23.483 11.658 1.00 0.00 O ATOM 415 CB VAL A 30 1.319 -22.832 8.410 1.00 0.00 C ATOM 416 CG1 VAL A 30 2.161 -21.680 8.953 1.00 0.00 C ATOM 417 CG2 VAL A 30 1.807 -23.243 7.025 1.00 0.00 C ATOM 0 H VAL A 30 -0.025 -24.831 8.000 1.00 0.00 H new ATOM 0 HA VAL A 30 2.357 -24.431 9.394 1.00 0.00 H new ATOM 0 HB VAL A 30 0.288 -22.488 8.327 1.00 0.00 H new ATOM 0 HG11 VAL A 30 2.125 -20.843 8.256 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.766 -21.365 9.919 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.193 -22.009 9.073 1.00 0.00 H new ATOM 0 HG21 VAL A 30 1.782 -22.380 6.359 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.828 -23.617 7.095 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.160 -24.026 6.629 1.00 0.00 H new ATOM 427 N VAL A 31 -0.343 -23.353 10.957 1.00 0.00 N ATOM 428 CA VAL A 31 -0.867 -22.943 12.252 1.00 0.00 C ATOM 429 C VAL A 31 -0.476 -23.976 13.309 1.00 0.00 C ATOM 430 O VAL A 31 0.137 -23.646 14.324 1.00 0.00 O ATOM 431 CB VAL A 31 -2.398 -22.769 12.142 1.00 0.00 C ATOM 432 CG1 VAL A 31 -3.158 -23.394 13.317 1.00 0.00 C ATOM 433 CG2 VAL A 31 -2.746 -21.288 12.024 1.00 0.00 C ATOM 0 H VAL A 31 -1.049 -23.438 10.226 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.442 -21.987 12.557 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.713 -23.300 11.244 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.228 -23.239 13.182 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.949 -24.463 13.358 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -2.838 -22.926 14.248 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.827 -21.173 11.947 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -2.387 -20.758 12.906 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.273 -20.873 11.134 1.00 0.00 H new ATOM 443 N ILE A 32 -0.844 -25.225 13.057 1.00 0.00 N ATOM 444 CA ILE A 32 -0.548 -26.314 13.975 1.00 0.00 C ATOM 445 C ILE A 32 0.965 -26.458 14.147 1.00 0.00 C ATOM 446 O ILE A 32 1.446 -26.720 15.250 1.00 0.00 O ATOM 447 CB ILE A 32 -1.172 -27.608 13.445 1.00 0.00 C ATOM 448 CG1 ILE A 32 -2.695 -27.566 13.599 1.00 0.00 C ATOM 449 CG2 ILE A 32 -0.603 -28.839 14.153 1.00 0.00 C ATOM 450 CD1 ILE A 32 -3.336 -28.891 13.188 1.00 0.00 C ATOM 0 H ILE A 32 -1.351 -25.509 12.219 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.976 -26.098 14.954 1.00 0.00 H new ATOM 0 HB ILE A 32 -0.922 -27.687 12.387 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -2.951 -27.343 14.635 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.101 -26.759 12.989 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.069 -29.738 13.751 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.474 -28.886 13.992 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.808 -28.771 15.221 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -4.417 -28.825 13.310 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -3.101 -29.101 12.145 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.948 -29.693 13.816 1.00 0.00 H new ATOM 462 N VAL A 33 1.713 -26.286 13.059 1.00 0.00 N ATOM 463 CA VAL A 33 3.159 -26.397 13.106 1.00 0.00 C ATOM 464 C VAL A 33 3.718 -25.490 14.198 1.00 0.00 C ATOM 465 O VAL A 33 4.609 -25.883 14.949 1.00 0.00 O ATOM 466 CB VAL A 33 3.745 -26.028 11.741 1.00 0.00 C ATOM 467 CG1 VAL A 33 5.263 -25.916 11.810 1.00 0.00 C ATOM 468 CG2 VAL A 33 3.343 -27.061 10.693 1.00 0.00 C ATOM 0 H VAL A 33 1.336 -26.069 12.136 1.00 0.00 H new ATOM 0 HA VAL A 33 3.438 -27.424 13.341 1.00 0.00 H new ATOM 0 HB VAL A 33 3.343 -25.057 11.453 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.653 -25.653 10.827 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.539 -25.144 12.528 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.684 -26.871 12.124 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.767 -26.784 9.728 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.717 -28.042 10.986 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.256 -27.096 10.615 1.00 0.00 H new ATOM 478 N GLY A 34 3.186 -24.275 14.279 1.00 0.00 N ATOM 479 CA GLY A 34 3.626 -23.311 15.281 1.00 0.00 C ATOM 480 C GLY A 34 3.146 -23.721 16.667 1.00 0.00 C ATOM 481 O GLY A 34 3.816 -23.467 17.667 1.00 0.00 O ATOM 0 H GLY A 34 2.449 -23.934 13.662 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.714 -23.241 15.273 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.241 -22.321 15.035 1.00 0.00 H new ATOM 485 N ALA A 35 1.981 -24.358 16.717 1.00 0.00 N ATOM 486 CA ALA A 35 1.406 -24.808 17.981 1.00 0.00 C ATOM 487 C ALA A 35 2.141 -26.041 18.489 1.00 0.00 C ATOM 488 O ALA A 35 2.488 -26.128 19.667 1.00 0.00 O ATOM 489 CB ALA A 35 -0.074 -25.127 17.794 1.00 0.00 C ATOM 0 H ALA A 35 1.415 -24.575 15.896 1.00 0.00 H new ATOM 0 HA ALA A 35 1.511 -24.010 18.716 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -0.496 -25.462 18.741 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -0.599 -24.233 17.459 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.185 -25.914 17.048 1.00 0.00 H new ATOM 495 N THR A 36 2.377 -26.996 17.594 1.00 0.00 N ATOM 496 CA THR A 36 3.074 -28.229 17.949 1.00 0.00 C ATOM 497 C THR A 36 4.358 -27.915 18.706 1.00 0.00 C ATOM 498 O THR A 36 4.539 -28.341 19.847 1.00 0.00 O ATOM 499 CB THR A 36 3.394 -29.024 16.686 1.00 0.00 C ATOM 500 OG1 THR A 36 2.195 -29.350 16.000 1.00 0.00 O ATOM 501 CG2 THR A 36 4.162 -30.298 17.024 1.00 0.00 C ATOM 0 H THR A 36 2.095 -26.940 16.615 1.00 0.00 H new ATOM 0 HA THR A 36 2.427 -28.824 18.594 1.00 0.00 H new ATOM 0 HB THR A 36 4.020 -28.406 16.043 1.00 0.00 H new ATOM 0 HG1 THR A 36 1.797 -28.534 15.631 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.378 -30.847 16.107 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.097 -30.038 17.520 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.560 -30.921 17.686 1.00 0.00 H new