USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ALA N :NH3+ -144:sc= -0.075 (180deg=-1.49!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.179 USER MOD Single : A 16 GLN : amide:sc= -0.0618 K(o=-0.062,f=-1.3!) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.339 X(o=0.34,f=-0.0097) USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -23.125 -1.438 -10.549 1.00 0.00 N ATOM 2 CA ALA A 1 -22.477 -1.527 -11.870 1.00 0.00 C ATOM 3 C ALA A 1 -21.275 -0.585 -11.982 1.00 0.00 C ATOM 4 O ALA A 1 -20.173 -1.118 -12.132 1.00 0.00 O ATOM 5 CB ALA A 1 -23.472 -1.383 -13.034 1.00 0.00 C ATOM 0 H1 ALA A 1 -23.463 -2.379 -10.264 1.00 0.00 H new ATOM 0 H2 ALA A 1 -22.439 -1.090 -9.849 1.00 0.00 H new ATOM 0 H3 ALA A 1 -23.930 -0.782 -10.601 1.00 0.00 H new ATOM 0 HA ALA A 1 -22.080 -2.539 -11.957 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -22.937 -1.457 -13.981 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -24.218 -2.176 -12.976 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -23.967 -0.414 -12.972 1.00 0.00 H new ATOM 13 N PRO A 2 -21.423 0.756 -11.885 1.00 0.00 N ATOM 14 CA PRO A 2 -20.285 1.666 -12.014 1.00 0.00 C ATOM 15 C PRO A 2 -19.304 1.577 -10.833 1.00 0.00 C ATOM 16 O PRO A 2 -18.106 1.723 -11.060 1.00 0.00 O ATOM 17 CB PRO A 2 -20.869 3.067 -12.188 1.00 0.00 C ATOM 18 CG PRO A 2 -22.303 2.985 -11.655 1.00 0.00 C ATOM 19 CD PRO A 2 -22.658 1.498 -11.642 1.00 0.00 C ATOM 0 HA PRO A 2 -19.678 1.391 -12.876 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -20.287 3.805 -11.636 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -20.857 3.369 -13.235 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -22.373 3.413 -10.655 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -22.989 3.545 -12.290 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -23.094 1.215 -10.684 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -23.399 1.273 -12.409 1.00 0.00 H new ATOM 27 N LEU A 3 -19.817 1.276 -9.622 1.00 0.00 N ATOM 28 CA LEU A 3 -19.116 1.224 -8.327 1.00 0.00 C ATOM 29 C LEU A 3 -18.512 2.580 -7.944 1.00 0.00 C ATOM 30 O LEU A 3 -17.623 3.087 -8.619 1.00 0.00 O ATOM 31 CB LEU A 3 -18.069 0.091 -8.299 1.00 0.00 C ATOM 32 CG LEU A 3 -18.668 -1.278 -7.932 1.00 0.00 C ATOM 33 CD1 LEU A 3 -17.778 -2.436 -8.417 1.00 0.00 C ATOM 34 CD2 LEU A 3 -18.857 -1.393 -6.413 1.00 0.00 C ATOM 0 H LEU A 3 -20.805 1.046 -9.519 1.00 0.00 H new ATOM 0 HA LEU A 3 -19.860 0.993 -7.565 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.592 0.021 -9.277 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -17.289 0.343 -7.581 1.00 0.00 H new ATOM 0 HG LEU A 3 -19.635 -1.349 -8.431 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -18.234 -3.386 -8.139 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -17.675 -2.386 -9.501 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -16.794 -2.357 -7.955 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -19.282 -2.368 -6.172 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -17.892 -1.285 -5.917 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -19.531 -0.609 -6.070 1.00 0.00 H new ATOM 46 N GLU A 4 -19.004 3.168 -6.848 1.00 0.00 N ATOM 47 CA GLU A 4 -18.637 4.505 -6.378 1.00 0.00 C ATOM 48 C GLU A 4 -18.614 5.549 -7.526 1.00 0.00 C ATOM 49 O GLU A 4 -17.561 6.059 -7.902 1.00 0.00 O ATOM 50 CB GLU A 4 -17.352 4.385 -5.526 1.00 0.00 C ATOM 51 CG GLU A 4 -17.642 4.471 -4.020 1.00 0.00 C ATOM 52 CD GLU A 4 -18.443 3.282 -3.425 1.00 0.00 C ATOM 53 OE1 GLU A 4 -19.218 2.603 -4.142 1.00 0.00 O ATOM 54 OE2 GLU A 4 -18.287 3.017 -2.216 1.00 0.00 O ATOM 0 H GLU A 4 -19.689 2.711 -6.246 1.00 0.00 H new ATOM 0 HA GLU A 4 -19.404 4.915 -5.721 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -16.860 3.437 -5.746 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -16.658 5.177 -5.806 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -16.693 4.549 -3.489 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -18.193 5.391 -3.826 1.00 0.00 H new ATOM 61 N PRO A 5 -19.801 5.879 -8.103 1.00 0.00 N ATOM 62 CA PRO A 5 -19.916 6.762 -9.263 1.00 0.00 C ATOM 63 C PRO A 5 -19.639 8.227 -8.893 1.00 0.00 C ATOM 64 O PRO A 5 -20.544 9.032 -8.705 1.00 0.00 O ATOM 65 CB PRO A 5 -21.323 6.530 -9.830 1.00 0.00 C ATOM 66 CG PRO A 5 -22.141 6.029 -8.640 1.00 0.00 C ATOM 67 CD PRO A 5 -21.117 5.408 -7.688 1.00 0.00 C ATOM 0 HA PRO A 5 -19.166 6.535 -10.021 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -21.742 7.449 -10.240 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -21.309 5.798 -10.638 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -22.681 6.846 -8.161 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -22.884 5.296 -8.953 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -21.323 5.700 -6.658 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -21.166 4.320 -7.727 1.00 0.00 H new ATOM 75 N VAL A 6 -18.345 8.555 -8.806 1.00 0.00 N ATOM 76 CA VAL A 6 -17.799 9.866 -8.458 1.00 0.00 C ATOM 77 C VAL A 6 -16.666 10.222 -9.420 1.00 0.00 C ATOM 78 O VAL A 6 -16.013 9.349 -9.997 1.00 0.00 O ATOM 79 CB VAL A 6 -17.357 9.876 -6.971 1.00 0.00 C ATOM 80 CG1 VAL A 6 -16.712 11.204 -6.543 1.00 0.00 C ATOM 81 CG2 VAL A 6 -18.563 9.624 -6.045 1.00 0.00 C ATOM 0 H VAL A 6 -17.611 7.871 -8.988 1.00 0.00 H new ATOM 0 HA VAL A 6 -18.563 10.636 -8.565 1.00 0.00 H new ATOM 0 HB VAL A 6 -16.616 9.082 -6.880 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -16.425 11.147 -5.493 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -15.827 11.392 -7.152 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -17.426 12.016 -6.681 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -18.233 9.635 -5.006 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -19.308 10.405 -6.197 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -19.003 8.654 -6.276 1.00 0.00 H new ATOM 91 N TYR A 7 -16.439 11.525 -9.593 1.00 0.00 N ATOM 92 CA TYR A 7 -15.435 12.114 -10.474 1.00 0.00 C ATOM 93 C TYR A 7 -14.498 13.037 -9.671 1.00 0.00 C ATOM 94 O TYR A 7 -14.923 13.608 -8.657 1.00 0.00 O ATOM 95 CB TYR A 7 -16.148 12.870 -11.609 1.00 0.00 C ATOM 96 CG TYR A 7 -17.171 13.897 -11.130 1.00 0.00 C ATOM 97 CD1 TYR A 7 -18.483 13.486 -10.837 1.00 0.00 C ATOM 98 CD2 TYR A 7 -16.797 15.245 -10.943 1.00 0.00 C ATOM 99 CE1 TYR A 7 -19.419 14.411 -10.323 1.00 0.00 C ATOM 100 CE2 TYR A 7 -17.725 16.173 -10.440 1.00 0.00 C ATOM 101 CZ TYR A 7 -19.036 15.751 -10.115 1.00 0.00 C ATOM 102 OH TYR A 7 -19.933 16.613 -9.571 1.00 0.00 O ATOM 0 H TYR A 7 -16.980 12.233 -9.096 1.00 0.00 H new ATOM 0 HA TYR A 7 -14.817 11.332 -10.915 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -15.400 13.376 -12.219 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -16.649 12.147 -12.253 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -18.776 12.460 -11.005 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -15.795 15.564 -11.187 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -20.424 14.092 -10.090 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -17.438 17.205 -10.302 1.00 0.00 H new ATOM 0 HH TYR A 7 -19.525 17.500 -9.487 1.00 0.00 H new ATOM 112 N PRO A 8 -13.238 13.210 -10.103 1.00 0.00 N ATOM 113 CA PRO A 8 -12.305 14.138 -9.473 1.00 0.00 C ATOM 114 C PRO A 8 -12.690 15.589 -9.798 1.00 0.00 C ATOM 115 O PRO A 8 -12.935 15.922 -10.956 1.00 0.00 O ATOM 116 CB PRO A 8 -10.923 13.764 -10.015 1.00 0.00 C ATOM 117 CG PRO A 8 -11.180 13.047 -11.345 1.00 0.00 C ATOM 118 CD PRO A 8 -12.635 12.577 -11.274 1.00 0.00 C ATOM 0 HA PRO A 8 -12.319 14.068 -8.385 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.306 14.651 -10.161 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.391 13.117 -9.318 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -11.024 13.717 -12.190 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -10.500 12.205 -11.476 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -13.173 12.854 -12.181 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -12.685 11.491 -11.193 1.00 0.00 H new ATOM 126 N GLY A 9 -12.723 16.449 -8.775 1.00 0.00 N ATOM 127 CA GLY A 9 -13.126 17.852 -8.889 1.00 0.00 C ATOM 128 C GLY A 9 -12.268 18.787 -8.037 1.00 0.00 C ATOM 129 O GLY A 9 -12.824 19.540 -7.233 1.00 0.00 O ATOM 0 H GLY A 9 -12.465 16.182 -7.825 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.063 18.159 -9.933 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.169 17.951 -8.590 1.00 0.00 H new ATOM 133 N ASP A 10 -10.939 18.713 -8.208 1.00 0.00 N ATOM 134 CA ASP A 10 -9.910 19.468 -7.472 1.00 0.00 C ATOM 135 C ASP A 10 -9.971 19.236 -5.943 1.00 0.00 C ATOM 136 O ASP A 10 -10.610 19.963 -5.190 1.00 0.00 O ATOM 137 CB ASP A 10 -9.935 20.952 -7.883 1.00 0.00 C ATOM 138 CG ASP A 10 -8.661 21.714 -7.495 1.00 0.00 C ATOM 139 OD1 ASP A 10 -8.305 21.708 -6.295 1.00 0.00 O ATOM 140 OD2 ASP A 10 -8.044 22.298 -8.416 1.00 0.00 O ATOM 0 H ASP A 10 -10.529 18.089 -8.903 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.933 19.078 -7.759 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.076 21.020 -8.962 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -10.794 21.436 -7.418 1.00 0.00 H new ATOM 145 N ASN A 11 -9.302 18.158 -5.500 1.00 0.00 N ATOM 146 CA ASN A 11 -9.207 17.772 -4.092 1.00 0.00 C ATOM 147 C ASN A 11 -8.065 16.751 -3.897 1.00 0.00 C ATOM 148 O ASN A 11 -8.289 15.545 -3.959 1.00 0.00 O ATOM 149 CB ASN A 11 -10.562 17.204 -3.621 1.00 0.00 C ATOM 150 CG ASN A 11 -10.574 16.957 -2.125 1.00 0.00 C ATOM 151 OD1 ASN A 11 -10.261 15.890 -1.625 1.00 0.00 O ATOM 152 ND2 ASN A 11 -10.946 17.957 -1.345 1.00 0.00 N ATOM 0 H ASN A 11 -8.806 17.523 -6.125 1.00 0.00 H new ATOM 0 HA ASN A 11 -8.974 18.647 -3.485 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.359 17.900 -3.882 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -10.769 16.271 -4.146 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -10.970 17.833 -0.333 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -11.209 18.853 -1.755 1.00 0.00 H new ATOM 159 N ALA A 12 -6.839 17.233 -3.693 1.00 0.00 N ATOM 160 CA ALA A 12 -5.697 16.398 -3.339 1.00 0.00 C ATOM 161 C ALA A 12 -4.563 17.248 -2.757 1.00 0.00 C ATOM 162 O ALA A 12 -4.567 18.474 -2.890 1.00 0.00 O ATOM 163 CB ALA A 12 -5.201 15.642 -4.582 1.00 0.00 C ATOM 0 H ALA A 12 -6.611 18.224 -3.770 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.013 15.681 -2.581 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.348 15.019 -4.313 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -6.002 15.012 -4.969 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.901 16.358 -5.347 1.00 0.00 H new ATOM 169 N THR A 13 -3.594 16.599 -2.111 1.00 0.00 N ATOM 170 CA THR A 13 -2.457 17.261 -1.457 1.00 0.00 C ATOM 171 C THR A 13 -1.210 16.382 -1.553 1.00 0.00 C ATOM 172 O THR A 13 -1.352 15.157 -1.652 1.00 0.00 O ATOM 173 CB THR A 13 -2.766 17.568 0.029 1.00 0.00 C ATOM 174 OG1 THR A 13 -2.490 16.440 0.822 1.00 0.00 O ATOM 175 CG2 THR A 13 -4.207 17.987 0.340 1.00 0.00 C ATOM 0 H THR A 13 -3.574 15.583 -2.024 1.00 0.00 H new ATOM 0 HA THR A 13 -2.277 18.205 -1.972 1.00 0.00 H new ATOM 0 HB THR A 13 -2.127 18.421 0.255 1.00 0.00 H new ATOM 0 HG1 THR A 13 -2.687 16.644 1.760 1.00 0.00 H new ATOM 0 HG21 THR A 13 -4.308 18.177 1.409 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.450 18.894 -0.214 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.889 17.189 0.047 1.00 0.00 H new ATOM 183 N PRO A 14 0.011 16.948 -1.442 1.00 0.00 N ATOM 184 CA PRO A 14 1.251 16.171 -1.467 1.00 0.00 C ATOM 185 C PRO A 14 1.437 15.279 -0.228 1.00 0.00 C ATOM 186 O PRO A 14 2.357 14.467 -0.206 1.00 0.00 O ATOM 187 CB PRO A 14 2.379 17.193 -1.637 1.00 0.00 C ATOM 188 CG PRO A 14 1.807 18.520 -1.146 1.00 0.00 C ATOM 189 CD PRO A 14 0.286 18.358 -1.196 1.00 0.00 C ATOM 0 HA PRO A 14 1.239 15.456 -2.290 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.258 16.907 -1.059 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.692 17.262 -2.679 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.144 18.741 -0.133 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.134 19.345 -1.778 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -0.166 18.680 -0.258 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.141 18.977 -1.985 1.00 0.00 H new ATOM 197 N GLU A 15 0.550 15.372 0.771 1.00 0.00 N ATOM 198 CA GLU A 15 0.556 14.529 1.971 1.00 0.00 C ATOM 199 C GLU A 15 -0.541 13.454 1.946 1.00 0.00 C ATOM 200 O GLU A 15 -0.427 12.435 2.622 1.00 0.00 O ATOM 201 CB GLU A 15 0.456 15.449 3.205 1.00 0.00 C ATOM 202 CG GLU A 15 1.038 14.806 4.469 1.00 0.00 C ATOM 203 CD GLU A 15 1.075 15.799 5.641 1.00 0.00 C ATOM 204 OE1 GLU A 15 -0.005 16.071 6.214 1.00 0.00 O ATOM 205 OE2 GLU A 15 2.201 16.256 5.951 1.00 0.00 O ATOM 0 H GLU A 15 -0.210 16.053 0.766 1.00 0.00 H new ATOM 0 HA GLU A 15 1.489 13.967 2.012 1.00 0.00 H new ATOM 0 HB2 GLU A 15 0.982 16.382 3.001 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.589 15.704 3.380 1.00 0.00 H new ATOM 0 HG2 GLU A 15 0.440 13.938 4.745 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.046 14.446 4.264 1.00 0.00 H new ATOM 212 N GLN A 16 -1.561 13.635 1.100 1.00 0.00 N ATOM 213 CA GLN A 16 -2.672 12.697 0.926 1.00 0.00 C ATOM 214 C GLN A 16 -2.444 11.800 -0.306 1.00 0.00 C ATOM 215 O GLN A 16 -2.769 10.617 -0.260 1.00 0.00 O ATOM 216 CB GLN A 16 -3.995 13.485 0.832 1.00 0.00 C ATOM 217 CG GLN A 16 -5.232 12.638 1.180 1.00 0.00 C ATOM 218 CD GLN A 16 -5.695 12.746 2.637 1.00 0.00 C ATOM 219 OE1 GLN A 16 -5.263 13.568 3.431 1.00 0.00 O ATOM 220 NE2 GLN A 16 -6.632 11.912 3.043 1.00 0.00 N ATOM 0 H GLN A 16 -1.637 14.459 0.503 1.00 0.00 H new ATOM 0 HA GLN A 16 -2.729 12.034 1.790 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -3.949 14.342 1.504 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -4.105 13.879 -0.179 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.054 12.936 0.529 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -5.013 11.593 0.959 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.009 11.216 2.399 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -6.980 11.962 4.001 1.00 0.00 H new ATOM 229 N MET A 17 -1.824 12.320 -1.377 1.00 0.00 N ATOM 230 CA MET A 17 -1.489 11.596 -2.595 1.00 0.00 C ATOM 231 C MET A 17 -0.367 10.584 -2.359 1.00 0.00 C ATOM 232 O MET A 17 -0.455 9.443 -2.824 1.00 0.00 O ATOM 233 CB MET A 17 -1.062 12.607 -3.666 1.00 0.00 C ATOM 234 CG MET A 17 -2.256 13.086 -4.491 1.00 0.00 C ATOM 235 SD MET A 17 -2.456 12.172 -6.044 1.00 0.00 S ATOM 236 CE MET A 17 -4.210 12.459 -6.391 1.00 0.00 C ATOM 0 H MET A 17 -1.534 13.297 -1.411 1.00 0.00 H new ATOM 0 HA MET A 17 -2.367 11.040 -2.923 1.00 0.00 H new ATOM 0 HB2 MET A 17 -0.581 13.461 -3.190 1.00 0.00 H new ATOM 0 HB3 MET A 17 -0.323 12.151 -4.324 1.00 0.00 H new ATOM 0 HG2 MET A 17 -3.165 12.986 -3.897 1.00 0.00 H new ATOM 0 HG3 MET A 17 -2.135 14.146 -4.713 1.00 0.00 H new ATOM 0 HE1 MET A 17 -4.484 11.957 -7.319 1.00 0.00 H new ATOM 0 HE2 MET A 17 -4.812 12.063 -5.573 1.00 0.00 H new ATOM 0 HE3 MET A 17 -4.391 13.529 -6.490 1.00 0.00 H new ATOM 245 N ALA A 18 0.657 10.969 -1.584 1.00 0.00 N ATOM 246 CA ALA A 18 1.697 10.030 -1.190 1.00 0.00 C ATOM 247 C ALA A 18 1.135 8.890 -0.333 1.00 0.00 C ATOM 248 O ALA A 18 1.592 7.752 -0.425 1.00 0.00 O ATOM 249 CB ALA A 18 2.841 10.786 -0.496 1.00 0.00 C ATOM 0 H ALA A 18 0.780 11.916 -1.225 1.00 0.00 H new ATOM 0 HA ALA A 18 2.103 9.555 -2.083 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.618 10.080 -0.202 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.260 11.522 -1.182 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.458 11.293 0.390 1.00 0.00 H new ATOM 255 N ARG A 19 0.085 9.176 0.439 1.00 0.00 N ATOM 256 CA ARG A 19 -0.618 8.174 1.247 1.00 0.00 C ATOM 257 C ARG A 19 -1.645 7.363 0.456 1.00 0.00 C ATOM 258 O ARG A 19 -1.975 6.265 0.895 1.00 0.00 O ATOM 259 CB ARG A 19 -1.279 8.825 2.473 1.00 0.00 C ATOM 260 CG ARG A 19 -0.667 8.327 3.793 1.00 0.00 C ATOM 261 CD ARG A 19 -0.706 6.796 3.997 1.00 0.00 C ATOM 262 NE ARG A 19 -1.740 6.386 4.954 1.00 0.00 N ATOM 263 CZ ARG A 19 -3.028 6.180 4.718 1.00 0.00 C ATOM 264 NH1 ARG A 19 -3.550 6.247 3.512 1.00 0.00 N ATOM 265 NH2 ARG A 19 -3.822 5.882 5.724 1.00 0.00 N ATOM 0 H ARG A 19 -0.305 10.115 0.523 1.00 0.00 H new ATOM 0 HA ARG A 19 0.144 7.468 1.579 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.172 9.908 2.410 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.347 8.610 2.465 1.00 0.00 H new ATOM 0 HG2 ARG A 19 0.370 8.658 3.842 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -1.193 8.802 4.621 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.888 6.309 3.039 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.267 6.454 4.349 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.431 6.242 5.915 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.957 6.465 2.711 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -4.547 6.081 3.378 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.444 5.812 6.669 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.816 5.721 5.559 1.00 0.00 H new ATOM 279 N TYR A 20 -2.145 7.884 -0.664 1.00 0.00 N ATOM 280 CA TYR A 20 -3.033 7.200 -1.599 1.00 0.00 C ATOM 281 C TYR A 20 -2.272 6.119 -2.369 1.00 0.00 C ATOM 282 O TYR A 20 -2.639 4.953 -2.301 1.00 0.00 O ATOM 283 CB TYR A 20 -3.638 8.223 -2.568 1.00 0.00 C ATOM 284 CG TYR A 20 -4.497 7.617 -3.659 1.00 0.00 C ATOM 285 CD1 TYR A 20 -5.862 7.372 -3.438 1.00 0.00 C ATOM 286 CD2 TYR A 20 -3.909 7.276 -4.897 1.00 0.00 C ATOM 287 CE1 TYR A 20 -6.649 6.775 -4.442 1.00 0.00 C ATOM 288 CE2 TYR A 20 -4.686 6.671 -5.901 1.00 0.00 C ATOM 289 CZ TYR A 20 -6.053 6.414 -5.674 1.00 0.00 C ATOM 290 OH TYR A 20 -6.794 5.810 -6.640 1.00 0.00 O ATOM 0 H TYR A 20 -1.931 8.838 -0.956 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.835 6.716 -1.041 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.240 8.932 -2.000 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.830 8.790 -3.031 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -6.311 7.643 -2.494 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.863 7.480 -5.073 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -7.700 6.594 -4.273 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -4.235 6.404 -6.845 1.00 0.00 H new ATOM 0 HH TYR A 20 -6.230 5.632 -7.421 1.00 0.00 H new ATOM 300 N TYR A 21 -1.206 6.501 -3.072 1.00 0.00 N ATOM 301 CA TYR A 21 -0.423 5.584 -3.894 1.00 0.00 C ATOM 302 C TYR A 21 0.164 4.413 -3.081 1.00 0.00 C ATOM 303 O TYR A 21 0.048 3.244 -3.467 1.00 0.00 O ATOM 304 CB TYR A 21 0.677 6.390 -4.590 1.00 0.00 C ATOM 305 CG TYR A 21 1.541 5.562 -5.519 1.00 0.00 C ATOM 306 CD1 TYR A 21 1.086 5.263 -6.818 1.00 0.00 C ATOM 307 CD2 TYR A 21 2.789 5.089 -5.077 1.00 0.00 C ATOM 308 CE1 TYR A 21 1.893 4.508 -7.690 1.00 0.00 C ATOM 309 CE2 TYR A 21 3.594 4.322 -5.942 1.00 0.00 C ATOM 310 CZ TYR A 21 3.153 4.038 -7.253 1.00 0.00 C ATOM 311 OH TYR A 21 3.953 3.325 -8.089 1.00 0.00 O ATOM 0 H TYR A 21 -0.861 7.461 -3.086 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.078 5.124 -4.634 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.218 7.199 -5.159 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.311 6.852 -3.833 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.118 5.613 -7.145 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.130 5.313 -4.077 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.551 4.288 -8.690 1.00 0.00 H new ATOM 0 HE2 TYR A 21 4.550 3.951 -5.602 1.00 0.00 H new ATOM 0 HH TYR A 21 4.781 3.084 -7.623 1.00 0.00 H new ATOM 321 N SER A 22 0.750 4.712 -1.919 1.00 0.00 N ATOM 322 CA SER A 22 1.235 3.695 -0.982 1.00 0.00 C ATOM 323 C SER A 22 0.110 2.810 -0.448 1.00 0.00 C ATOM 324 O SER A 22 0.271 1.587 -0.371 1.00 0.00 O ATOM 325 CB SER A 22 1.985 4.358 0.176 1.00 0.00 C ATOM 326 OG SER A 22 3.337 4.534 -0.195 1.00 0.00 O ATOM 0 H SER A 22 0.902 5.669 -1.600 1.00 0.00 H new ATOM 0 HA SER A 22 1.917 3.048 -1.533 1.00 0.00 H new ATOM 0 HB2 SER A 22 1.532 5.320 0.417 1.00 0.00 H new ATOM 0 HB3 SER A 22 1.917 3.740 1.072 1.00 0.00 H new ATOM 0 HG SER A 22 3.825 4.960 0.540 1.00 0.00 H new ATOM 332 N ALA A 23 -1.047 3.402 -0.125 1.00 0.00 N ATOM 333 CA ALA A 23 -2.221 2.629 0.245 1.00 0.00 C ATOM 334 C ALA A 23 -2.723 1.760 -0.907 1.00 0.00 C ATOM 335 O ALA A 23 -3.096 0.633 -0.636 1.00 0.00 O ATOM 336 CB ALA A 23 -3.336 3.542 0.769 1.00 0.00 C ATOM 0 H ALA A 23 -1.187 4.412 -0.115 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.922 1.956 1.049 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.203 2.939 1.039 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.982 4.082 1.647 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -3.617 4.255 -0.006 1.00 0.00 H new ATOM 342 N LEU A 24 -2.700 2.215 -2.163 1.00 0.00 N ATOM 343 CA LEU A 24 -3.041 1.418 -3.340 1.00 0.00 C ATOM 344 C LEU A 24 -2.149 0.179 -3.413 1.00 0.00 C ATOM 345 O LEU A 24 -2.653 -0.928 -3.610 1.00 0.00 O ATOM 346 CB LEU A 24 -2.970 2.339 -4.580 1.00 0.00 C ATOM 347 CG LEU A 24 -2.770 1.647 -5.935 1.00 0.00 C ATOM 348 CD1 LEU A 24 -4.044 0.935 -6.383 1.00 0.00 C ATOM 349 CD2 LEU A 24 -2.316 2.643 -7.012 1.00 0.00 C ATOM 0 H LEU A 24 -2.437 3.173 -2.393 1.00 0.00 H new ATOM 0 HA LEU A 24 -4.058 1.029 -3.288 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.891 2.921 -4.626 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.153 3.046 -4.434 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.984 0.903 -5.804 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.873 0.454 -7.346 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -4.319 0.182 -5.645 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.852 1.661 -6.479 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.184 2.120 -7.959 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.071 3.421 -7.129 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -1.371 3.096 -6.713 1.00 0.00 H new ATOM 361 N ARG A 25 -0.829 0.334 -3.207 1.00 0.00 N ATOM 362 CA ARG A 25 0.095 -0.801 -3.170 1.00 0.00 C ATOM 363 C ARG A 25 -0.283 -1.784 -2.064 1.00 0.00 C ATOM 364 O ARG A 25 -0.461 -2.968 -2.352 1.00 0.00 O ATOM 365 CB ARG A 25 1.544 -0.311 -3.003 1.00 0.00 C ATOM 366 CG ARG A 25 2.580 -1.409 -3.284 1.00 0.00 C ATOM 367 CD ARG A 25 2.606 -1.790 -4.774 1.00 0.00 C ATOM 368 NE ARG A 25 3.861 -2.460 -5.142 1.00 0.00 N ATOM 369 CZ ARG A 25 4.106 -3.125 -6.265 1.00 0.00 C ATOM 370 NH1 ARG A 25 3.185 -3.299 -7.185 1.00 0.00 N ATOM 371 NH2 ARG A 25 5.297 -3.627 -6.482 1.00 0.00 N ATOM 0 H ARG A 25 -0.382 1.240 -3.064 1.00 0.00 H new ATOM 0 HA ARG A 25 0.021 -1.330 -4.120 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.719 0.528 -3.677 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.682 0.061 -1.988 1.00 0.00 H new ATOM 0 HG2 ARG A 25 3.568 -1.066 -2.978 1.00 0.00 H new ATOM 0 HG3 ARG A 25 2.349 -2.290 -2.686 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.764 -2.446 -4.997 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.481 -0.893 -5.381 1.00 0.00 H new ATOM 0 HE ARG A 25 4.622 -2.409 -4.465 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.249 -2.918 -7.048 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.406 -3.815 -8.037 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.035 -3.507 -5.788 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.486 -4.138 -7.344 1.00 0.00 H new ATOM 385 N ARG A 26 -0.415 -1.307 -0.818 1.00 0.00 N ATOM 386 CA ARG A 26 -0.787 -2.172 0.306 1.00 0.00 C ATOM 387 C ARG A 26 -2.158 -2.805 0.092 1.00 0.00 C ATOM 388 O ARG A 26 -2.286 -3.998 0.315 1.00 0.00 O ATOM 389 CB ARG A 26 -0.737 -1.422 1.649 1.00 0.00 C ATOM 390 CG ARG A 26 -0.734 -2.425 2.826 1.00 0.00 C ATOM 391 CD ARG A 26 -1.959 -2.278 3.735 1.00 0.00 C ATOM 392 NE ARG A 26 -2.210 -3.495 4.534 1.00 0.00 N ATOM 393 CZ ARG A 26 -1.587 -3.898 5.635 1.00 0.00 C ATOM 394 NH1 ARG A 26 -0.624 -3.198 6.187 1.00 0.00 N ATOM 395 NH2 ARG A 26 -1.940 -5.021 6.220 1.00 0.00 N ATOM 0 H ARG A 26 -0.270 -0.329 -0.566 1.00 0.00 H new ATOM 0 HA ARG A 26 -0.047 -2.971 0.347 1.00 0.00 H new ATOM 0 HB2 ARG A 26 0.156 -0.799 1.692 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -1.595 -0.755 1.733 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -0.700 -3.441 2.432 1.00 0.00 H new ATOM 0 HG3 ARG A 26 0.171 -2.282 3.417 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -1.813 -1.430 4.404 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -2.836 -2.057 3.127 1.00 0.00 H new ATOM 0 HE ARG A 26 -2.957 -4.103 4.197 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -0.333 -2.314 5.770 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.167 -3.538 7.033 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -2.694 -5.585 5.828 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.460 -5.328 7.066 1.00 0.00 H new ATOM 409 N TYR A 27 -3.149 -2.044 -0.371 1.00 0.00 N ATOM 410 CA TYR A 27 -4.493 -2.502 -0.701 1.00 0.00 C ATOM 411 C TYR A 27 -4.448 -3.649 -1.702 1.00 0.00 C ATOM 412 O TYR A 27 -5.051 -4.681 -1.444 1.00 0.00 O ATOM 413 CB TYR A 27 -5.317 -1.320 -1.227 1.00 0.00 C ATOM 414 CG TYR A 27 -6.780 -1.603 -1.538 1.00 0.00 C ATOM 415 CD1 TYR A 27 -7.125 -2.334 -2.692 1.00 0.00 C ATOM 416 CD2 TYR A 27 -7.794 -1.098 -0.697 1.00 0.00 C ATOM 417 CE1 TYR A 27 -8.476 -2.601 -2.980 1.00 0.00 C ATOM 418 CE2 TYR A 27 -9.145 -1.358 -0.990 1.00 0.00 C ATOM 419 CZ TYR A 27 -9.485 -2.128 -2.126 1.00 0.00 C ATOM 420 OH TYR A 27 -10.776 -2.452 -2.396 1.00 0.00 O ATOM 0 H TYR A 27 -3.028 -1.044 -0.533 1.00 0.00 H new ATOM 0 HA TYR A 27 -4.974 -2.887 0.198 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -5.273 -0.518 -0.491 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -4.840 -0.947 -2.134 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -6.351 -2.690 -3.356 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -7.533 -0.512 0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -8.737 -3.171 -3.859 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -9.922 -0.970 -0.348 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.362 -2.055 -1.718 1.00 0.00 H new ATOM 430 N ILE A 28 -3.712 -3.516 -2.814 1.00 0.00 N ATOM 431 CA ILE A 28 -3.569 -4.591 -3.797 1.00 0.00 C ATOM 432 C ILE A 28 -2.828 -5.796 -3.182 1.00 0.00 C ATOM 433 O ILE A 28 -3.315 -6.924 -3.273 1.00 0.00 O ATOM 434 CB ILE A 28 -2.894 -4.051 -5.080 1.00 0.00 C ATOM 435 CG1 ILE A 28 -3.846 -3.047 -5.772 1.00 0.00 C ATOM 436 CG2 ILE A 28 -2.513 -5.180 -6.071 1.00 0.00 C ATOM 437 CD1 ILE A 28 -3.186 -2.271 -6.920 1.00 0.00 C ATOM 0 H ILE A 28 -3.203 -2.665 -3.054 1.00 0.00 H new ATOM 0 HA ILE A 28 -4.555 -4.955 -4.087 1.00 0.00 H new ATOM 0 HB ILE A 28 -1.968 -3.558 -4.784 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -4.711 -3.586 -6.158 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -4.216 -2.339 -5.031 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -2.043 -4.746 -6.954 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.817 -5.867 -5.590 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -3.411 -5.722 -6.368 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -3.911 -1.586 -7.360 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.338 -1.705 -6.536 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -2.841 -2.971 -7.681 1.00 0.00 H new ATOM 448 N ASN A 29 -1.710 -5.559 -2.487 1.00 0.00 N ATOM 449 CA ASN A 29 -0.940 -6.608 -1.805 1.00 0.00 C ATOM 450 C ASN A 29 -1.701 -7.238 -0.607 1.00 0.00 C ATOM 451 O ASN A 29 -1.276 -8.268 -0.081 1.00 0.00 O ATOM 452 CB ASN A 29 0.417 -6.007 -1.383 1.00 0.00 C ATOM 453 CG ASN A 29 1.532 -7.034 -1.248 1.00 0.00 C ATOM 454 OD1 ASN A 29 2.496 -7.045 -2.007 1.00 0.00 O ATOM 455 ND2 ASN A 29 1.466 -7.917 -0.275 1.00 0.00 N ATOM 0 H ASN A 29 -1.310 -4.627 -2.381 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.780 -7.437 -2.495 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.714 -5.257 -2.116 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.294 -5.491 -0.431 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.212 -8.602 -0.157 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.669 -7.916 0.361 1.00 0.00 H new ATOM 462 N MET A 30 -2.806 -6.635 -0.171 1.00 0.00 N ATOM 463 CA MET A 30 -3.666 -7.083 0.930 1.00 0.00 C ATOM 464 C MET A 30 -4.972 -7.692 0.413 1.00 0.00 C ATOM 465 O MET A 30 -5.498 -8.586 1.071 1.00 0.00 O ATOM 466 CB MET A 30 -3.934 -5.907 1.880 1.00 0.00 C ATOM 467 CG MET A 30 -4.772 -6.314 3.085 1.00 0.00 C ATOM 468 SD MET A 30 -5.238 -4.953 4.186 1.00 0.00 S ATOM 469 CE MET A 30 -7.043 -5.173 4.137 1.00 0.00 C ATOM 0 H MET A 30 -3.146 -5.773 -0.598 1.00 0.00 H new ATOM 0 HA MET A 30 -3.150 -7.871 1.479 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.984 -5.497 2.223 1.00 0.00 H new ATOM 0 HB3 MET A 30 -4.446 -5.113 1.336 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.680 -6.801 2.730 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.217 -7.054 3.661 1.00 0.00 H new ATOM 0 HE1 MET A 30 -7.519 -4.418 4.763 1.00 0.00 H new ATOM 0 HE2 MET A 30 -7.395 -5.068 3.111 1.00 0.00 H new ATOM 0 HE3 MET A 30 -7.299 -6.165 4.508 1.00 0.00 H new ATOM 478 N LEU A 31 -5.473 -7.267 -0.757 1.00 0.00 N ATOM 479 CA LEU A 31 -6.694 -7.751 -1.399 1.00 0.00 C ATOM 480 C LEU A 31 -6.626 -9.268 -1.525 1.00 0.00 C ATOM 481 O LEU A 31 -7.479 -9.979 -1.001 1.00 0.00 O ATOM 482 CB LEU A 31 -6.890 -7.017 -2.754 1.00 0.00 C ATOM 483 CG LEU A 31 -7.362 -7.854 -3.964 1.00 0.00 C ATOM 484 CD1 LEU A 31 -8.638 -8.673 -3.701 1.00 0.00 C ATOM 485 CD2 LEU A 31 -7.584 -6.973 -5.192 1.00 0.00 C ATOM 0 H LEU A 31 -5.011 -6.541 -1.304 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.574 -7.527 -0.797 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.612 -6.215 -2.599 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -5.943 -6.547 -3.020 1.00 0.00 H new ATOM 0 HG LEU A 31 -6.554 -8.562 -4.145 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.903 -9.232 -4.598 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.462 -9.368 -2.880 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -9.454 -8.000 -3.438 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.916 -7.590 -6.027 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -8.344 -6.224 -4.970 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.651 -6.476 -5.456 1.00 0.00 H new ATOM 497 N THR A 32 -5.600 -9.751 -2.223 1.00 0.00 N ATOM 498 CA THR A 32 -5.409 -11.197 -2.391 1.00 0.00 C ATOM 499 C THR A 32 -4.963 -11.841 -1.078 1.00 0.00 C ATOM 500 O THR A 32 -5.253 -13.018 -0.860 1.00 0.00 O ATOM 501 CB THR A 32 -4.465 -11.534 -3.557 1.00 0.00 C ATOM 502 OG1 THR A 32 -4.466 -12.931 -3.764 1.00 0.00 O ATOM 503 CG2 THR A 32 -3.017 -11.062 -3.378 1.00 0.00 C ATOM 0 H THR A 32 -4.893 -9.173 -2.678 1.00 0.00 H new ATOM 0 HA THR A 32 -6.375 -11.626 -2.659 1.00 0.00 H new ATOM 0 HB THR A 32 -4.854 -10.988 -4.417 1.00 0.00 H new ATOM 0 HG1 THR A 32 -3.867 -13.152 -4.507 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.431 -11.347 -4.252 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.999 -9.978 -3.266 1.00 0.00 H new ATOM 0 HG23 THR A 32 -2.591 -11.526 -2.488 1.00 0.00 H new ATOM 511 N ARG A 33 -4.324 -11.033 -0.209 1.00 0.00 N ATOM 512 CA ARG A 33 -3.617 -11.364 1.030 1.00 0.00 C ATOM 513 C ARG A 33 -2.443 -12.322 0.757 1.00 0.00 C ATOM 514 O ARG A 33 -2.564 -13.246 -0.052 1.00 0.00 O ATOM 515 CB ARG A 33 -4.657 -11.899 2.036 1.00 0.00 C ATOM 516 CG ARG A 33 -4.122 -12.368 3.394 1.00 0.00 C ATOM 517 CD ARG A 33 -3.944 -11.234 4.415 1.00 0.00 C ATOM 518 NE ARG A 33 -3.151 -11.684 5.579 1.00 0.00 N ATOM 519 CZ ARG A 33 -3.493 -12.599 6.484 1.00 0.00 C ATOM 520 NH1 ARG A 33 -4.675 -13.165 6.475 1.00 0.00 N ATOM 521 NH2 ARG A 33 -2.636 -12.976 7.408 1.00 0.00 N ATOM 0 H ARG A 33 -4.291 -10.028 -0.382 1.00 0.00 H new ATOM 0 HA ARG A 33 -3.149 -10.483 1.470 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.394 -11.116 2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.183 -12.733 1.571 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.804 -13.111 3.806 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -3.163 -12.864 3.245 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.449 -10.387 3.940 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.921 -10.885 4.750 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.239 -11.244 5.703 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -5.358 -12.907 5.763 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.911 -13.863 7.180 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -1.702 -12.567 7.435 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.905 -13.677 8.098 1.00 0.00 H new ATOM 535 N PRO A 34 -1.292 -12.201 1.453 1.00 0.00 N ATOM 536 CA PRO A 34 -0.252 -13.223 1.424 1.00 0.00 C ATOM 537 C PRO A 34 -0.684 -14.462 2.238 1.00 0.00 C ATOM 538 O PRO A 34 -0.037 -14.853 3.205 1.00 0.00 O ATOM 539 CB PRO A 34 1.008 -12.521 1.937 1.00 0.00 C ATOM 540 CG PRO A 34 0.491 -11.426 2.861 1.00 0.00 C ATOM 541 CD PRO A 34 -0.928 -11.124 2.365 1.00 0.00 C ATOM 0 HA PRO A 34 -0.061 -13.625 0.429 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.659 -13.214 2.470 1.00 0.00 H new ATOM 0 HB3 PRO A 34 1.591 -12.104 1.116 1.00 0.00 H new ATOM 0 HG2 PRO A 34 0.484 -11.757 3.900 1.00 0.00 H new ATOM 0 HG3 PRO A 34 1.123 -10.539 2.814 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.627 -11.072 3.200 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -0.964 -10.160 1.858 1.00 0.00 H new ATOM 549 N ARG A 35 -1.799 -15.093 1.838 1.00 0.00 N ATOM 550 CA ARG A 35 -2.271 -16.383 2.364 1.00 0.00 C ATOM 551 C ARG A 35 -1.384 -17.556 1.886 1.00 0.00 C ATOM 552 O ARG A 35 -1.488 -18.656 2.420 1.00 0.00 O ATOM 553 CB ARG A 35 -3.755 -16.572 1.987 1.00 0.00 C ATOM 554 CG ARG A 35 -4.337 -17.879 2.555 1.00 0.00 C ATOM 555 CD ARG A 35 -5.847 -17.801 2.822 1.00 0.00 C ATOM 556 NE ARG A 35 -6.426 -19.146 3.020 1.00 0.00 N ATOM 557 CZ ARG A 35 -6.660 -20.056 2.081 1.00 0.00 C ATOM 558 NH1 ARG A 35 -6.443 -19.810 0.809 1.00 0.00 N ATOM 559 NH2 ARG A 35 -7.098 -21.250 2.402 1.00 0.00 N ATOM 0 H ARG A 35 -2.414 -14.709 1.120 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.191 -16.378 3.451 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.333 -15.727 2.360 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.855 -16.573 0.902 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.139 -18.692 1.856 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -3.822 -18.125 3.484 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.031 -17.189 3.705 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -6.342 -17.309 1.985 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.671 -19.402 3.976 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.085 -18.900 0.519 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.632 -20.529 0.111 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.262 -21.487 3.380 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.275 -21.941 1.673 1.00 0.00 H new ATOM 573 N TYR A 36 -0.530 -17.311 0.893 1.00 0.00 N ATOM 574 CA TYR A 36 0.417 -18.271 0.344 1.00 0.00 C ATOM 575 C TYR A 36 1.700 -18.357 1.187 1.00 0.00 C ATOM 576 O TYR A 36 2.190 -17.365 1.715 1.00 0.00 O ATOM 577 CB TYR A 36 0.733 -17.843 -1.096 1.00 0.00 C ATOM 578 CG TYR A 36 1.158 -18.992 -1.982 1.00 0.00 C ATOM 579 CD1 TYR A 36 0.182 -19.903 -2.429 1.00 0.00 C ATOM 580 CD2 TYR A 36 2.505 -19.144 -2.368 1.00 0.00 C ATOM 581 CE1 TYR A 36 0.546 -20.957 -3.282 1.00 0.00 C ATOM 582 CE2 TYR A 36 2.868 -20.190 -3.228 1.00 0.00 C ATOM 583 CZ TYR A 36 1.884 -21.093 -3.695 1.00 0.00 C ATOM 584 OH TYR A 36 2.212 -22.080 -4.577 1.00 0.00 O ATOM 0 H TYR A 36 -0.480 -16.402 0.433 1.00 0.00 H new ATOM 0 HA TYR A 36 -0.024 -19.268 0.358 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.147 -17.367 -1.528 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.525 -17.094 -1.080 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.846 -19.791 -2.116 1.00 0.00 H new ATOM 0 HD2 TYR A 36 3.254 -18.457 -2.003 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -0.199 -21.662 -3.620 1.00 0.00 H new ATOM 0 HE2 TYR A 36 3.897 -20.306 -3.534 1.00 0.00 H new ATOM 0 HH TYR A 36 3.173 -22.044 -4.766 1.00 0.00 H new HETATM 594 N NH2 A 37 2.308 -19.525 1.298 1.00 0.00 N TER 597 NH2 A 37