USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 251 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 33 THR OG1 : rot 108:sc= -1.04 USER MOD Set 1.2: A 35 THR OG1 : rot 97:sc= 1.73 USER MOD Set 1.3: A 37 HIS : no HE2:sc= -3.09! X(o=-2.4!,f=-2.9) USER MOD Single : A 17 SER OG : rot 5:sc= 0.261 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 15:sc= -0.0123 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 HIS : no HD1:sc= -0.309 X(o=-0.31,f=0.072) USER MOD Single : A 32 ASN : amide:sc= 0.0672 K(o=0.067,f=-1.3) USER MOD Single : A 34 ASN : amide:sc= -0.0819 K(o=-0.082,f=-0.88) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.00882 USER MOD Single : A 39 SER OG : rot 180:sc= 0.00839 USER MOD Single : A 40 HIS : no HD1:sc= -8.74! C(o=-8.7!,f=-14!) USER MOD ----------------------------------------------------------------- ATOM 112 N PRO A 11 -0.776 -9.463 -0.571 1.00 0.00 N ATOM 113 CA PRO A 11 -0.321 -9.841 0.770 1.00 0.00 C ATOM 114 C PRO A 11 0.818 -8.958 1.267 1.00 0.00 C ATOM 115 O PRO A 11 1.991 -9.317 1.153 1.00 0.00 O ATOM 116 CB PRO A 11 0.161 -11.283 0.587 1.00 0.00 C ATOM 117 CG PRO A 11 0.528 -11.381 -0.853 1.00 0.00 C ATOM 118 CD PRO A 11 -0.419 -10.470 -1.585 1.00 0.00 C ATOM 0 HA PRO A 11 -1.110 -9.731 1.514 1.00 0.00 H new ATOM 0 HB2 PRO A 11 1.015 -11.499 1.229 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -0.621 -11.997 0.846 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.563 -11.078 -1.013 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.437 -12.407 -1.210 1.00 0.00 H new ATOM 0 HD2 PRO A 11 0.054 -10.014 -2.455 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -1.297 -11.007 -1.944 1.00 0.00 H new ATOM 126 N LEU A 12 0.466 -7.802 1.819 1.00 0.00 N ATOM 127 CA LEU A 12 1.460 -6.867 2.334 1.00 0.00 C ATOM 128 C LEU A 12 2.467 -7.582 3.230 1.00 0.00 C ATOM 129 O LEU A 12 2.140 -8.533 3.939 1.00 0.00 O ATOM 130 CB LEU A 12 0.776 -5.743 3.114 1.00 0.00 C ATOM 131 CG LEU A 12 -0.009 -4.729 2.280 1.00 0.00 C ATOM 132 CD1 LEU A 12 -0.914 -3.892 3.171 1.00 0.00 C ATOM 133 CD2 LEU A 12 0.941 -3.837 1.494 1.00 0.00 C ATOM 0 H LEU A 12 -0.500 -7.490 1.921 1.00 0.00 H new ATOM 0 HA LEU A 12 1.994 -6.440 1.486 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.096 -6.192 3.838 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.537 -5.206 3.681 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.634 -5.274 1.572 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.465 -3.176 2.561 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.617 -4.543 3.690 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.309 -3.356 3.902 1.00 0.00 H new ATOM 0 HD21 LEU A 12 0.366 -3.122 0.906 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.591 -3.300 2.185 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.548 -4.450 0.827 1.00 0.00 H new ATOM 145 N PRO A 13 3.723 -7.112 3.201 1.00 0.00 N ATOM 146 CA PRO A 13 4.803 -7.689 4.006 1.00 0.00 C ATOM 147 C PRO A 13 4.630 -7.410 5.494 1.00 0.00 C ATOM 148 O PRO A 13 3.808 -6.590 5.906 1.00 0.00 O ATOM 149 CB PRO A 13 6.056 -6.989 3.473 1.00 0.00 C ATOM 150 CG PRO A 13 5.561 -5.699 2.916 1.00 0.00 C ATOM 151 CD PRO A 13 4.186 -5.980 2.379 1.00 0.00 C ATOM 0 HA PRO A 13 4.837 -8.775 3.923 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.785 -6.824 4.266 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.549 -7.588 2.707 1.00 0.00 H new ATOM 0 HG2 PRO A 13 5.529 -4.928 3.686 1.00 0.00 H new ATOM 0 HG3 PRO A 13 6.221 -5.335 2.128 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.530 -5.115 2.481 1.00 0.00 H new ATOM 0 HD3 PRO A 13 4.213 -6.237 1.320 1.00 0.00 H new ATOM 159 N PRO A 14 5.420 -8.107 6.325 1.00 0.00 N ATOM 160 CA PRO A 14 5.373 -7.950 7.781 1.00 0.00 C ATOM 161 C PRO A 14 5.918 -6.601 8.236 1.00 0.00 C ATOM 162 O PRO A 14 7.125 -6.365 8.208 1.00 0.00 O ATOM 163 CB PRO A 14 6.265 -9.085 8.289 1.00 0.00 C ATOM 164 CG PRO A 14 7.199 -9.366 7.164 1.00 0.00 C ATOM 165 CD PRO A 14 6.423 -9.101 5.904 1.00 0.00 C ATOM 0 HA PRO A 14 4.353 -7.988 8.162 1.00 0.00 H new ATOM 0 HB2 PRO A 14 6.806 -8.791 9.188 1.00 0.00 H new ATOM 0 HB3 PRO A 14 5.677 -9.966 8.545 1.00 0.00 H new ATOM 0 HG2 PRO A 14 8.081 -8.728 7.220 1.00 0.00 H new ATOM 0 HG3 PRO A 14 7.550 -10.398 7.196 1.00 0.00 H new ATOM 0 HD2 PRO A 14 7.063 -8.715 5.111 1.00 0.00 H new ATOM 0 HD3 PRO A 14 5.954 -10.008 5.522 1.00 0.00 H new ATOM 173 N GLY A 15 5.019 -5.716 8.658 1.00 0.00 N ATOM 174 CA GLY A 15 5.429 -4.401 9.115 1.00 0.00 C ATOM 175 C GLY A 15 4.675 -3.285 8.420 1.00 0.00 C ATOM 176 O GLY A 15 4.691 -2.140 8.873 1.00 0.00 O ATOM 0 H GLY A 15 4.014 -5.887 8.691 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.270 -4.328 10.191 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.498 -4.276 8.941 1.00 0.00 H new ATOM 180 N TRP A 16 4.014 -3.617 7.317 1.00 0.00 N ATOM 181 CA TRP A 16 3.252 -2.633 6.557 1.00 0.00 C ATOM 182 C TRP A 16 1.787 -2.636 6.977 1.00 0.00 C ATOM 183 O TRP A 16 1.297 -3.611 7.548 1.00 0.00 O ATOM 184 CB TRP A 16 3.366 -2.915 5.058 1.00 0.00 C ATOM 185 CG TRP A 16 4.673 -2.478 4.469 1.00 0.00 C ATOM 186 CD1 TRP A 16 5.916 -2.927 4.809 1.00 0.00 C ATOM 187 CD2 TRP A 16 4.865 -1.504 3.437 1.00 0.00 C ATOM 188 NE1 TRP A 16 6.870 -2.291 4.051 1.00 0.00 N ATOM 189 CE2 TRP A 16 6.251 -1.414 3.202 1.00 0.00 C ATOM 190 CE3 TRP A 16 4.001 -0.700 2.688 1.00 0.00 C ATOM 191 CZ2 TRP A 16 6.789 -0.552 2.250 1.00 0.00 C ATOM 192 CZ3 TRP A 16 4.538 0.155 1.744 1.00 0.00 C ATOM 193 CH2 TRP A 16 5.921 0.223 1.531 1.00 0.00 C ATOM 0 H TRP A 16 3.990 -4.560 6.929 1.00 0.00 H new ATOM 0 HA TRP A 16 3.669 -1.648 6.767 1.00 0.00 H new ATOM 0 HB2 TRP A 16 3.237 -3.984 4.886 1.00 0.00 H new ATOM 0 HB3 TRP A 16 2.553 -2.408 4.537 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.120 -3.673 5.563 1.00 0.00 H new ATOM 0 HE1 TRP A 16 7.876 -2.447 4.111 1.00 0.00 H new ATOM 0 HE3 TRP A 16 2.933 -0.746 2.844 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 7.855 -0.497 2.085 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.880 0.782 1.160 1.00 0.00 H new ATOM 0 HH2 TRP A 16 6.309 0.900 0.785 1.00 0.00 H new ATOM 204 N SER A 17 1.090 -1.540 6.691 1.00 0.00 N ATOM 205 CA SER A 17 -0.319 -1.417 7.044 1.00 0.00 C ATOM 206 C SER A 17 -1.030 -0.443 6.109 1.00 0.00 C ATOM 207 O SER A 17 -0.615 0.706 5.958 1.00 0.00 O ATOM 208 CB SER A 17 -0.465 -0.949 8.494 1.00 0.00 C ATOM 209 OG SER A 17 -0.051 -1.957 9.399 1.00 0.00 O ATOM 0 H SER A 17 1.479 -0.725 6.216 1.00 0.00 H new ATOM 0 HA SER A 17 -0.782 -2.398 6.939 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.129 -0.049 8.651 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.504 -0.683 8.691 1.00 0.00 H new ATOM 0 HG SER A 17 0.323 -2.712 8.899 1.00 0.00 H new ATOM 215 N VAL A 18 -2.104 -0.912 5.482 1.00 0.00 N ATOM 216 CA VAL A 18 -2.875 -0.084 4.561 1.00 0.00 C ATOM 217 C VAL A 18 -4.017 0.623 5.283 1.00 0.00 C ATOM 218 O VAL A 18 -4.602 0.080 6.221 1.00 0.00 O ATOM 219 CB VAL A 18 -3.451 -0.920 3.404 1.00 0.00 C ATOM 220 CG1 VAL A 18 -4.593 -1.796 3.895 1.00 0.00 C ATOM 221 CG2 VAL A 18 -3.913 -0.013 2.272 1.00 0.00 C ATOM 0 H VAL A 18 -2.460 -1.861 5.595 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.191 0.661 4.155 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.665 -1.571 3.021 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.987 -2.380 3.063 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -4.227 -2.470 4.670 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.384 -1.167 4.304 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.318 -0.620 1.462 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.685 0.663 2.639 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.068 0.568 1.903 1.00 0.00 H new ATOM 231 N ASP A 19 -4.329 1.835 4.839 1.00 0.00 N ATOM 232 CA ASP A 19 -5.404 2.616 5.441 1.00 0.00 C ATOM 233 C ASP A 19 -6.039 3.548 4.414 1.00 0.00 C ATOM 234 O ASP A 19 -5.346 4.145 3.590 1.00 0.00 O ATOM 235 CB ASP A 19 -4.872 3.427 6.623 1.00 0.00 C ATOM 236 CG ASP A 19 -5.940 3.700 7.666 1.00 0.00 C ATOM 237 OD1 ASP A 19 -6.693 4.682 7.499 1.00 0.00 O ATOM 238 OD2 ASP A 19 -6.022 2.933 8.647 1.00 0.00 O ATOM 0 H ASP A 19 -3.853 2.298 4.065 1.00 0.00 H new ATOM 0 HA ASP A 19 -6.167 1.924 5.798 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -4.045 2.889 7.086 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -4.473 4.374 6.260 1.00 0.00 H new ATOM 243 N TRP A 20 -7.361 3.667 4.469 1.00 0.00 N ATOM 244 CA TRP A 20 -8.090 4.525 3.542 1.00 0.00 C ATOM 245 C TRP A 20 -8.382 5.882 4.173 1.00 0.00 C ATOM 246 O TRP A 20 -8.930 5.963 5.272 1.00 0.00 O ATOM 247 CB TRP A 20 -9.398 3.856 3.115 1.00 0.00 C ATOM 248 CG TRP A 20 -9.193 2.662 2.232 1.00 0.00 C ATOM 249 CD1 TRP A 20 -9.218 2.640 0.866 1.00 0.00 C ATOM 250 CD2 TRP A 20 -8.933 1.319 2.653 1.00 0.00 C ATOM 251 NE1 TRP A 20 -8.990 1.363 0.413 1.00 0.00 N ATOM 252 CE2 TRP A 20 -8.812 0.535 1.488 1.00 0.00 C ATOM 253 CE3 TRP A 20 -8.791 0.703 3.899 1.00 0.00 C ATOM 254 CZ2 TRP A 20 -8.556 -0.834 1.537 1.00 0.00 C ATOM 255 CZ3 TRP A 20 -8.537 -0.655 3.945 1.00 0.00 C ATOM 256 CH2 TRP A 20 -8.420 -1.411 2.771 1.00 0.00 C ATOM 0 H TRP A 20 -7.949 3.180 5.145 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.466 4.680 2.662 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -9.949 3.551 4.005 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -10.017 4.585 2.591 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -9.391 3.500 0.235 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -8.959 1.078 -0.566 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -8.878 1.277 4.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.468 -1.419 0.633 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -8.427 -1.142 4.903 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -8.219 -2.470 2.841 1.00 0.00 H new ATOM 267 N THR A 21 -8.012 6.949 3.469 1.00 0.00 N ATOM 268 CA THR A 21 -8.234 8.303 3.961 1.00 0.00 C ATOM 269 C THR A 21 -9.683 8.730 3.759 1.00 0.00 C ATOM 270 O THR A 21 -10.444 8.066 3.056 1.00 0.00 O ATOM 271 CB THR A 21 -7.309 9.314 3.258 1.00 0.00 C ATOM 272 OG1 THR A 21 -7.640 9.396 1.867 1.00 0.00 O ATOM 273 CG2 THR A 21 -5.851 8.913 3.414 1.00 0.00 C ATOM 0 H THR A 21 -7.558 6.901 2.557 1.00 0.00 H new ATOM 0 HA THR A 21 -8.006 8.294 5.027 1.00 0.00 H new ATOM 0 HB THR A 21 -7.453 10.289 3.724 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.049 10.042 1.428 1.00 0.00 H new ATOM 0 HG21 THR A 21 -5.217 9.642 2.909 1.00 0.00 H new ATOM 0 HG22 THR A 21 -5.594 8.880 4.473 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.695 7.929 2.972 1.00 0.00 H new ATOM 281 N MET A 22 -10.059 9.845 4.380 1.00 0.00 N ATOM 282 CA MET A 22 -11.416 10.362 4.266 1.00 0.00 C ATOM 283 C MET A 22 -11.867 10.391 2.809 1.00 0.00 C ATOM 284 O MET A 22 -12.928 9.868 2.466 1.00 0.00 O ATOM 285 CB MET A 22 -11.502 11.767 4.867 1.00 0.00 C ATOM 286 CG MET A 22 -11.571 11.774 6.385 1.00 0.00 C ATOM 287 SD MET A 22 -9.984 11.402 7.154 1.00 0.00 S ATOM 288 CE MET A 22 -10.332 9.810 7.897 1.00 0.00 C ATOM 0 H MET A 22 -9.442 10.406 4.967 1.00 0.00 H new ATOM 0 HA MET A 22 -12.079 9.697 4.819 1.00 0.00 H new ATOM 0 HB2 MET A 22 -10.634 12.344 4.548 1.00 0.00 H new ATOM 0 HB3 MET A 22 -12.383 12.271 4.469 1.00 0.00 H new ATOM 0 HG2 MET A 22 -11.915 12.751 6.725 1.00 0.00 H new ATOM 0 HG3 MET A 22 -12.310 11.044 6.715 1.00 0.00 H new ATOM 0 HE1 MET A 22 -9.443 9.447 8.412 1.00 0.00 H new ATOM 0 HE2 MET A 22 -11.149 9.913 8.611 1.00 0.00 H new ATOM 0 HE3 MET A 22 -10.617 9.100 7.120 1.00 0.00 H new ATOM 298 N ARG A 23 -11.054 11.007 1.956 1.00 0.00 N ATOM 299 CA ARG A 23 -11.371 11.106 0.535 1.00 0.00 C ATOM 300 C ARG A 23 -11.785 9.748 -0.025 1.00 0.00 C ATOM 301 O ARG A 23 -12.822 9.623 -0.674 1.00 0.00 O ATOM 302 CB ARG A 23 -10.167 11.644 -0.241 1.00 0.00 C ATOM 303 CG ARG A 23 -10.050 13.159 -0.207 1.00 0.00 C ATOM 304 CD ARG A 23 -9.576 13.652 1.151 1.00 0.00 C ATOM 305 NE ARG A 23 -9.561 15.110 1.230 1.00 0.00 N ATOM 306 CZ ARG A 23 -10.637 15.844 1.491 1.00 0.00 C ATOM 307 NH1 ARG A 23 -11.809 15.258 1.697 1.00 0.00 N ATOM 308 NH2 ARG A 23 -10.544 17.166 1.545 1.00 0.00 N ATOM 0 H ARG A 23 -10.172 11.444 2.223 1.00 0.00 H new ATOM 0 HA ARG A 23 -12.206 11.797 0.421 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -9.256 11.208 0.170 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -10.238 11.316 -1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.353 13.488 -0.978 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -11.017 13.605 -0.440 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.228 13.254 1.929 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.575 13.268 1.347 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.675 15.592 1.076 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -11.885 14.242 1.655 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.634 15.824 1.897 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.645 17.621 1.386 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.371 17.728 1.746 1.00 0.00 H new ATOM 322 N GLY A 24 -10.965 8.733 0.231 1.00 0.00 N ATOM 323 CA GLY A 24 -11.263 7.398 -0.256 1.00 0.00 C ATOM 324 C GLY A 24 -10.085 6.766 -0.971 1.00 0.00 C ATOM 325 O GLY A 24 -10.259 5.864 -1.790 1.00 0.00 O ATOM 0 H GLY A 24 -10.100 8.811 0.766 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -11.557 6.766 0.582 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -12.114 7.444 -0.935 1.00 0.00 H new ATOM 329 N ARG A 25 -8.883 7.242 -0.663 1.00 0.00 N ATOM 330 CA ARG A 25 -7.672 6.719 -1.285 1.00 0.00 C ATOM 331 C ARG A 25 -7.004 5.683 -0.386 1.00 0.00 C ATOM 332 O ARG A 25 -6.978 5.829 0.837 1.00 0.00 O ATOM 333 CB ARG A 25 -6.695 7.857 -1.584 1.00 0.00 C ATOM 334 CG ARG A 25 -6.965 8.561 -2.904 1.00 0.00 C ATOM 335 CD ARG A 25 -6.179 9.859 -3.014 1.00 0.00 C ATOM 336 NE ARG A 25 -6.293 10.455 -4.342 1.00 0.00 N ATOM 337 CZ ARG A 25 -7.297 11.244 -4.709 1.00 0.00 C ATOM 338 NH1 ARG A 25 -8.269 11.529 -3.854 1.00 0.00 N ATOM 339 NH2 ARG A 25 -7.330 11.750 -5.935 1.00 0.00 N ATOM 0 H ARG A 25 -8.722 7.988 0.013 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.953 6.236 -2.221 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.743 8.587 -0.776 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.680 7.460 -1.595 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.699 7.902 -3.730 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.031 8.771 -2.994 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.540 10.566 -2.267 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.129 9.668 -2.791 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.562 10.255 -5.025 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.248 11.142 -2.910 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.038 12.135 -4.140 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.584 11.533 -6.596 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.101 12.356 -6.216 1.00 0.00 H new ATOM 353 N LYS A 26 -6.463 4.635 -0.999 1.00 0.00 N ATOM 354 CA LYS A 26 -5.793 3.575 -0.257 1.00 0.00 C ATOM 355 C LYS A 26 -4.282 3.778 -0.261 1.00 0.00 C ATOM 356 O LYS A 26 -3.641 3.722 -1.311 1.00 0.00 O ATOM 357 CB LYS A 26 -6.137 2.209 -0.857 1.00 0.00 C ATOM 358 CG LYS A 26 -5.456 1.047 -0.153 1.00 0.00 C ATOM 359 CD LYS A 26 -5.235 -0.124 -1.097 1.00 0.00 C ATOM 360 CE LYS A 26 -6.420 -1.078 -1.087 1.00 0.00 C ATOM 361 NZ LYS A 26 -6.588 -1.765 -2.398 1.00 0.00 N ATOM 0 H LYS A 26 -6.476 4.498 -2.010 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.143 3.611 0.775 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -7.217 2.065 -0.817 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.854 2.202 -1.909 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.499 1.376 0.251 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.065 0.725 0.692 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -5.074 0.248 -2.109 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -4.332 -0.661 -0.808 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.281 -1.822 -0.302 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.329 -0.526 -0.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -7.405 -2.406 -2.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.745 -1.057 -3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.731 -2.312 -2.616 1.00 0.00 H new ATOM 375 N TYR A 27 -3.718 4.013 0.918 1.00 0.00 N ATOM 376 CA TYR A 27 -2.282 4.225 1.049 1.00 0.00 C ATOM 377 C TYR A 27 -1.666 3.214 2.011 1.00 0.00 C ATOM 378 O TYR A 27 -2.283 2.832 3.006 1.00 0.00 O ATOM 379 CB TYR A 27 -1.997 5.647 1.538 1.00 0.00 C ATOM 380 CG TYR A 27 -2.362 5.873 2.987 1.00 0.00 C ATOM 381 CD1 TYR A 27 -3.684 6.065 3.371 1.00 0.00 C ATOM 382 CD2 TYR A 27 -1.384 5.896 3.975 1.00 0.00 C ATOM 383 CE1 TYR A 27 -4.020 6.272 4.694 1.00 0.00 C ATOM 384 CE2 TYR A 27 -1.712 6.101 5.301 1.00 0.00 C ATOM 385 CZ TYR A 27 -3.032 6.289 5.656 1.00 0.00 C ATOM 386 OH TYR A 27 -3.363 6.495 6.976 1.00 0.00 O ATOM 0 H TYR A 27 -4.233 4.061 1.797 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.831 4.087 0.067 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.938 5.864 1.401 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.550 6.353 0.918 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.462 6.052 2.622 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -0.350 5.751 3.701 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.052 6.420 4.974 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -0.940 6.114 6.056 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.328 6.373 7.094 1.00 0.00 H new ATOM 396 N TYR A 28 -0.447 2.783 1.705 1.00 0.00 N ATOM 397 CA TYR A 28 0.251 1.813 2.540 1.00 0.00 C ATOM 398 C TYR A 28 1.325 2.494 3.384 1.00 0.00 C ATOM 399 O TYR A 28 2.132 3.272 2.873 1.00 0.00 O ATOM 400 CB TYR A 28 0.885 0.724 1.673 1.00 0.00 C ATOM 401 CG TYR A 28 -0.002 0.263 0.538 1.00 0.00 C ATOM 402 CD1 TYR A 28 -1.052 -0.618 0.765 1.00 0.00 C ATOM 403 CD2 TYR A 28 0.211 0.708 -0.761 1.00 0.00 C ATOM 404 CE1 TYR A 28 -1.864 -1.043 -0.269 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.596 0.291 -1.801 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.633 -0.585 -1.550 1.00 0.00 C ATOM 407 OH TYR A 28 -2.438 -1.005 -2.583 1.00 0.00 O ATOM 0 H TYR A 28 0.077 3.090 0.886 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.479 1.357 3.209 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.823 1.098 1.262 1.00 0.00 H new ATOM 0 HB3 TYR A 28 1.132 -0.132 2.301 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.237 -0.977 1.767 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.022 1.392 -0.961 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.675 -1.730 -0.076 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.417 0.648 -2.804 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.141 -0.589 -3.419 1.00 0.00 H new ATOM 417 N ILE A 29 1.328 2.196 4.679 1.00 0.00 N ATOM 418 CA ILE A 29 2.302 2.778 5.594 1.00 0.00 C ATOM 419 C ILE A 29 3.407 1.780 5.929 1.00 0.00 C ATOM 420 O ILE A 29 3.140 0.604 6.179 1.00 0.00 O ATOM 421 CB ILE A 29 1.637 3.247 6.901 1.00 0.00 C ATOM 422 CG1 ILE A 29 0.553 4.285 6.603 1.00 0.00 C ATOM 423 CG2 ILE A 29 2.679 3.820 7.850 1.00 0.00 C ATOM 424 CD1 ILE A 29 -0.582 4.277 7.602 1.00 0.00 C ATOM 0 H ILE A 29 0.667 1.555 5.118 1.00 0.00 H new ATOM 0 HA ILE A 29 2.735 3.640 5.087 1.00 0.00 H new ATOM 0 HB ILE A 29 1.169 2.388 7.382 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.005 5.277 6.587 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.151 4.102 5.607 1.00 0.00 H new ATOM 0 HG21 ILE A 29 2.193 4.147 8.769 1.00 0.00 H new ATOM 0 HG22 ILE A 29 3.419 3.054 8.083 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.173 4.670 7.378 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -1.313 5.038 7.328 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -1.060 3.297 7.602 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -0.192 4.490 8.597 1.00 0.00 H new ATOM 436 N ASP A 30 4.646 2.258 5.933 1.00 0.00 N ATOM 437 CA ASP A 30 5.791 1.408 6.239 1.00 0.00 C ATOM 438 C ASP A 30 6.317 1.691 7.644 1.00 0.00 C ATOM 439 O ASP A 30 6.913 2.738 7.896 1.00 0.00 O ATOM 440 CB ASP A 30 6.903 1.625 5.213 1.00 0.00 C ATOM 441 CG ASP A 30 7.846 0.441 5.123 1.00 0.00 C ATOM 442 OD1 ASP A 30 7.918 -0.336 6.098 1.00 0.00 O ATOM 443 OD2 ASP A 30 8.513 0.292 4.077 1.00 0.00 O ATOM 0 H ASP A 30 4.883 3.229 5.728 1.00 0.00 H new ATOM 0 HA ASP A 30 5.463 0.369 6.194 1.00 0.00 H new ATOM 0 HB2 ASP A 30 6.460 1.808 4.234 1.00 0.00 H new ATOM 0 HB3 ASP A 30 7.469 2.518 5.478 1.00 0.00 H new ATOM 448 N HIS A 31 6.090 0.751 8.556 1.00 0.00 N ATOM 449 CA HIS A 31 6.541 0.899 9.935 1.00 0.00 C ATOM 450 C HIS A 31 8.030 0.594 10.055 1.00 0.00 C ATOM 451 O HIS A 31 8.690 1.037 10.995 1.00 0.00 O ATOM 452 CB HIS A 31 5.743 -0.025 10.856 1.00 0.00 C ATOM 453 CG HIS A 31 4.313 0.387 11.025 1.00 0.00 C ATOM 454 ND1 HIS A 31 3.931 1.511 11.726 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.169 -0.183 10.579 1.00 0.00 C ATOM 456 CE1 HIS A 31 2.615 1.615 11.704 1.00 0.00 C ATOM 457 NE2 HIS A 31 2.128 0.599 11.014 1.00 0.00 N ATOM 0 H HIS A 31 5.597 -0.121 8.365 1.00 0.00 H new ATOM 0 HA HIS A 31 6.375 1.933 10.237 1.00 0.00 H new ATOM 0 HB2 HIS A 31 5.776 -1.039 10.457 1.00 0.00 H new ATOM 0 HB3 HIS A 31 6.223 -0.052 11.834 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.090 -1.085 9.990 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.035 2.398 12.171 1.00 0.00 H new ATOM 0 HE2 HIS A 31 1.139 0.424 10.834 1.00 0.00 H new ATOM 465 N ASN A 32 8.554 -0.165 9.099 1.00 0.00 N ATOM 466 CA ASN A 32 9.966 -0.530 9.099 1.00 0.00 C ATOM 467 C ASN A 32 10.828 0.630 8.607 1.00 0.00 C ATOM 468 O ASN A 32 11.944 0.836 9.084 1.00 0.00 O ATOM 469 CB ASN A 32 10.197 -1.760 8.219 1.00 0.00 C ATOM 470 CG ASN A 32 9.079 -2.778 8.344 1.00 0.00 C ATOM 471 OD1 ASN A 32 8.939 -3.439 9.373 1.00 0.00 O ATOM 472 ND2 ASN A 32 8.278 -2.907 7.294 1.00 0.00 N ATOM 0 H ASN A 32 8.022 -0.540 8.314 1.00 0.00 H new ATOM 0 HA ASN A 32 10.254 -0.765 10.124 1.00 0.00 H new ATOM 0 HB2 ASN A 32 10.286 -1.448 7.179 1.00 0.00 H new ATOM 0 HB3 ASN A 32 11.143 -2.227 8.493 1.00 0.00 H new ATOM 0 HD21 ASN A 32 7.508 -3.576 7.319 1.00 0.00 H new ATOM 0 HD22 ASN A 32 8.432 -2.338 6.462 1.00 0.00 H new ATOM 479 N THR A 33 10.301 1.386 7.649 1.00 0.00 N ATOM 480 CA THR A 33 11.021 2.524 7.091 1.00 0.00 C ATOM 481 C THR A 33 10.378 3.841 7.512 1.00 0.00 C ATOM 482 O THR A 33 10.987 4.904 7.400 1.00 0.00 O ATOM 483 CB THR A 33 11.070 2.459 5.552 1.00 0.00 C ATOM 484 OG1 THR A 33 9.741 2.398 5.022 1.00 0.00 O ATOM 485 CG2 THR A 33 11.863 1.247 5.088 1.00 0.00 C ATOM 0 H THR A 33 9.378 1.231 7.243 1.00 0.00 H new ATOM 0 HA THR A 33 12.037 2.477 7.482 1.00 0.00 H new ATOM 0 HB THR A 33 11.565 3.359 5.187 1.00 0.00 H new ATOM 0 HG1 THR A 33 9.519 3.253 4.597 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.884 1.221 3.999 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.882 1.311 5.469 1.00 0.00 H new ATOM 0 HG23 THR A 33 11.392 0.339 5.463 1.00 0.00 H new ATOM 493 N ASN A 34 9.144 3.762 7.999 1.00 0.00 N ATOM 494 CA ASN A 34 8.418 4.949 8.437 1.00 0.00 C ATOM 495 C ASN A 34 8.096 5.858 7.254 1.00 0.00 C ATOM 496 O ASN A 34 8.308 7.070 7.312 1.00 0.00 O ATOM 497 CB ASN A 34 9.236 5.717 9.477 1.00 0.00 C ATOM 498 CG ASN A 34 8.365 6.546 10.401 1.00 0.00 C ATOM 499 OD1 ASN A 34 7.281 6.118 10.800 1.00 0.00 O ATOM 500 ND2 ASN A 34 8.836 7.739 10.746 1.00 0.00 N ATOM 0 H ASN A 34 8.626 2.889 8.100 1.00 0.00 H new ATOM 0 HA ASN A 34 7.480 4.625 8.889 1.00 0.00 H new ATOM 0 HB2 ASN A 34 9.820 5.012 10.068 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.945 6.370 8.968 1.00 0.00 H new ATOM 0 HD21 ASN A 34 8.294 8.341 11.366 1.00 0.00 H new ATOM 0 HD22 ASN A 34 9.739 8.053 10.391 1.00 0.00 H new ATOM 507 N THR A 35 7.581 5.264 6.182 1.00 0.00 N ATOM 508 CA THR A 35 7.230 6.019 4.985 1.00 0.00 C ATOM 509 C THR A 35 5.937 5.499 4.367 1.00 0.00 C ATOM 510 O THR A 35 5.575 4.336 4.546 1.00 0.00 O ATOM 511 CB THR A 35 8.353 5.955 3.931 1.00 0.00 C ATOM 512 OG1 THR A 35 8.792 4.602 3.767 1.00 0.00 O ATOM 513 CG2 THR A 35 9.528 6.830 4.338 1.00 0.00 C ATOM 0 H THR A 35 7.398 4.263 6.118 1.00 0.00 H new ATOM 0 HA THR A 35 7.091 7.055 5.294 1.00 0.00 H new ATOM 0 HB THR A 35 7.957 6.325 2.986 1.00 0.00 H new ATOM 0 HG1 THR A 35 8.336 4.201 2.998 1.00 0.00 H new ATOM 0 HG21 THR A 35 10.308 6.768 3.579 1.00 0.00 H new ATOM 0 HG22 THR A 35 9.196 7.864 4.434 1.00 0.00 H new ATOM 0 HG23 THR A 35 9.924 6.486 5.293 1.00 0.00 H new ATOM 521 N THR A 36 5.245 6.368 3.638 1.00 0.00 N ATOM 522 CA THR A 36 3.992 5.997 2.993 1.00 0.00 C ATOM 523 C THR A 36 4.182 5.798 1.494 1.00 0.00 C ATOM 524 O THR A 36 5.089 6.374 0.892 1.00 0.00 O ATOM 525 CB THR A 36 2.904 7.063 3.224 1.00 0.00 C ATOM 526 OG1 THR A 36 3.471 8.374 3.112 1.00 0.00 O ATOM 527 CG2 THR A 36 2.265 6.897 4.594 1.00 0.00 C ATOM 0 H THR A 36 5.531 7.334 3.479 1.00 0.00 H new ATOM 0 HA THR A 36 3.672 5.057 3.443 1.00 0.00 H new ATOM 0 HB THR A 36 2.134 6.934 2.464 1.00 0.00 H new ATOM 0 HG1 THR A 36 2.773 9.046 3.258 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.500 7.661 4.734 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.809 5.910 4.666 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.027 7.001 5.366 1.00 0.00 H new ATOM 535 N HIS A 37 3.322 4.980 0.896 1.00 0.00 N ATOM 536 CA HIS A 37 3.394 4.706 -0.535 1.00 0.00 C ATOM 537 C HIS A 37 2.001 4.512 -1.123 1.00 0.00 C ATOM 538 O HIS A 37 1.249 3.640 -0.687 1.00 0.00 O ATOM 539 CB HIS A 37 4.249 3.465 -0.795 1.00 0.00 C ATOM 540 CG HIS A 37 5.576 3.495 -0.102 1.00 0.00 C ATOM 541 ND1 HIS A 37 6.777 3.545 -0.778 1.00 0.00 N ATOM 542 CD2 HIS A 37 5.888 3.484 1.215 1.00 0.00 C ATOM 543 CE1 HIS A 37 7.770 3.562 0.092 1.00 0.00 C ATOM 544 NE2 HIS A 37 7.257 3.526 1.310 1.00 0.00 N ATOM 0 H HIS A 37 2.567 4.495 1.380 1.00 0.00 H new ATOM 0 HA HIS A 37 3.856 5.565 -1.021 1.00 0.00 H new ATOM 0 HB2 HIS A 37 3.699 2.581 -0.471 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.411 3.364 -1.868 1.00 0.00 H new ATOM 0 HD1 HIS A 37 6.882 3.566 -1.792 1.00 0.00 H new ATOM 0 HD2 HIS A 37 5.190 3.449 2.038 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.822 3.599 -0.150 1.00 0.00 H new ATOM 552 N TRP A 38 1.662 5.330 -2.113 1.00 0.00 N ATOM 553 CA TRP A 38 0.358 5.248 -2.760 1.00 0.00 C ATOM 554 C TRP A 38 0.159 3.884 -3.413 1.00 0.00 C ATOM 555 O TRP A 38 -0.934 3.318 -3.371 1.00 0.00 O ATOM 556 CB TRP A 38 0.214 6.353 -3.806 1.00 0.00 C ATOM 557 CG TRP A 38 0.027 7.716 -3.209 1.00 0.00 C ATOM 558 CD1 TRP A 38 0.827 8.807 -3.392 1.00 0.00 C ATOM 559 CD2 TRP A 38 -1.026 8.129 -2.331 1.00 0.00 C ATOM 560 NE1 TRP A 38 0.334 9.875 -2.680 1.00 0.00 N ATOM 561 CE2 TRP A 38 -0.802 9.485 -2.022 1.00 0.00 C ATOM 562 CE3 TRP A 38 -2.137 7.487 -1.779 1.00 0.00 C ATOM 563 CZ2 TRP A 38 -1.648 10.207 -1.185 1.00 0.00 C ATOM 564 CZ3 TRP A 38 -2.976 8.205 -0.948 1.00 0.00 C ATOM 565 CH2 TRP A 38 -2.728 9.553 -0.657 1.00 0.00 C ATOM 0 H TRP A 38 2.272 6.058 -2.485 1.00 0.00 H new ATOM 0 HA TRP A 38 -0.408 5.379 -1.995 1.00 0.00 H new ATOM 0 HB2 TRP A 38 1.100 6.361 -4.440 1.00 0.00 H new ATOM 0 HB3 TRP A 38 -0.636 6.126 -4.449 1.00 0.00 H new ATOM 0 HD1 TRP A 38 1.716 8.828 -4.005 1.00 0.00 H new ATOM 0 HE1 TRP A 38 0.747 10.807 -2.647 1.00 0.00 H new ATOM 0 HE3 TRP A 38 -2.337 6.448 -1.998 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 -1.459 11.246 -0.960 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 -3.838 7.719 -0.515 1.00 0.00 H new ATOM 0 HH2 TRP A 38 -3.402 10.086 -0.003 1.00 0.00 H new ATOM 576 N SER A 39 1.221 3.361 -4.017 1.00 0.00 N ATOM 577 CA SER A 39 1.161 2.065 -4.681 1.00 0.00 C ATOM 578 C SER A 39 1.717 0.965 -3.780 1.00 0.00 C ATOM 579 O SER A 39 2.476 1.234 -2.849 1.00 0.00 O ATOM 580 CB SER A 39 1.944 2.105 -5.996 1.00 0.00 C ATOM 581 OG SER A 39 3.195 2.748 -5.826 1.00 0.00 O ATOM 0 H SER A 39 2.133 3.815 -4.060 1.00 0.00 H new ATOM 0 HA SER A 39 0.115 1.843 -4.894 1.00 0.00 H new ATOM 0 HB2 SER A 39 2.100 1.090 -6.361 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.362 2.630 -6.754 1.00 0.00 H new ATOM 0 HG SER A 39 3.676 2.759 -6.680 1.00 0.00 H new ATOM 587 N HIS A 40 1.332 -0.275 -4.064 1.00 0.00 N ATOM 588 CA HIS A 40 1.791 -1.416 -3.281 1.00 0.00 C ATOM 589 C HIS A 40 3.305 -1.574 -3.386 1.00 0.00 C ATOM 590 O HIS A 40 3.900 -1.389 -4.447 1.00 0.00 O ATOM 591 CB HIS A 40 1.100 -2.696 -3.751 1.00 0.00 C ATOM 592 CG HIS A 40 0.919 -3.713 -2.667 1.00 0.00 C ATOM 593 ND1 HIS A 40 1.824 -4.726 -2.427 1.00 0.00 N ATOM 594 CD2 HIS A 40 -0.068 -3.868 -1.754 1.00 0.00 C ATOM 595 CE1 HIS A 40 1.400 -5.461 -1.415 1.00 0.00 C ATOM 596 NE2 HIS A 40 0.254 -4.962 -0.988 1.00 0.00 N ATOM 0 H HIS A 40 0.703 -0.515 -4.831 1.00 0.00 H new ATOM 0 HA HIS A 40 1.533 -1.235 -2.237 1.00 0.00 H new ATOM 0 HB2 HIS A 40 0.124 -2.441 -4.165 1.00 0.00 H new ATOM 0 HB3 HIS A 40 1.683 -3.138 -4.559 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -0.945 -3.247 -1.647 1.00 0.00 H new ATOM 0 HE1 HIS A 40 1.905 -6.324 -1.006 1.00 0.00 H new ATOM 0 HE2 HIS A 40 -0.301 -5.329 -0.215 1.00 0.00 H new ATOM 604 N PRO A 41 3.944 -1.924 -2.259 1.00 0.00 N ATOM 605 CA PRO A 41 5.396 -2.113 -2.200 1.00 0.00 C ATOM 606 C PRO A 41 5.850 -3.355 -2.959 1.00 0.00 C ATOM 607 O PRO A 41 7.032 -3.510 -3.266 1.00 0.00 O ATOM 608 CB PRO A 41 5.672 -2.271 -0.702 1.00 0.00 C ATOM 609 CG PRO A 41 4.391 -2.780 -0.133 1.00 0.00 C ATOM 610 CD PRO A 41 3.297 -2.161 -0.958 1.00 0.00 C ATOM 0 HA PRO A 41 5.934 -1.285 -2.662 1.00 0.00 H new ATOM 0 HB2 PRO A 41 6.490 -2.968 -0.521 1.00 0.00 H new ATOM 0 HB3 PRO A 41 5.957 -1.321 -0.249 1.00 0.00 H new ATOM 0 HG2 PRO A 41 4.348 -3.868 -0.181 1.00 0.00 H new ATOM 0 HG3 PRO A 41 4.293 -2.503 0.917 1.00 0.00 H new ATOM 0 HD2 PRO A 41 2.439 -2.826 -1.051 1.00 0.00 H new ATOM 0 HD3 PRO A 41 2.935 -1.234 -0.514 1.00 0.00 H new ATOM 618 N LEU A 42 4.904 -4.238 -3.259 1.00 0.00 N ATOM 619 CA LEU A 42 5.207 -5.467 -3.983 1.00 0.00 C ATOM 620 C LEU A 42 4.948 -5.298 -5.476 1.00 0.00 C ATOM 621 O LEU A 42 5.547 -5.985 -6.303 1.00 0.00 O ATOM 622 CB LEU A 42 4.369 -6.624 -3.437 1.00 0.00 C ATOM 623 CG LEU A 42 4.411 -6.827 -1.923 1.00 0.00 C ATOM 624 CD1 LEU A 42 3.555 -8.018 -1.518 1.00 0.00 C ATOM 625 CD2 LEU A 42 5.845 -7.014 -1.449 1.00 0.00 C ATOM 0 H LEU A 42 3.921 -4.126 -3.012 1.00 0.00 H new ATOM 0 HA LEU A 42 6.264 -5.692 -3.839 1.00 0.00 H new ATOM 0 HB2 LEU A 42 3.332 -6.467 -3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 42 4.701 -7.545 -3.916 1.00 0.00 H new ATOM 0 HG LEU A 42 4.004 -5.935 -1.446 1.00 0.00 H new ATOM 0 HD11 LEU A 42 3.598 -8.146 -0.436 1.00 0.00 H new ATOM 0 HD12 LEU A 42 2.523 -7.844 -1.822 1.00 0.00 H new ATOM 0 HD13 LEU A 42 3.930 -8.918 -2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 42 5.855 -7.157 -0.368 1.00 0.00 H new ATOM 0 HD22 LEU A 42 6.278 -7.888 -1.935 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.430 -6.131 -1.704 1.00 0.00 H new