USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 257 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 Single : A 1 GLY N :NH3+ -116:sc= 0.0729 (180deg=0) USER MOD Single : A 2 SER OG : rot 7:sc= 0.241 USER MOD Single : A 8 GLN : amide:sc= -1.38 K(o=-1.4,f=-6.2!) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= -0.0227 K(o=-0.023,f=-6.2!) USER MOD Single : A 14 THR OG1 : rot 180:sc=-0.00797 USER MOD Single : A 15 GLN : amide:sc=-0.00842 K(o=-0.0084,f=-0.75) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -2.43 K(o=-2.4,f=-3.3!) USER MOD Single : A 28 ASN : amide:sc= 0.291 K(o=0.29,f=-15!) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.11 X(o=-0.11,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.163 -16.098 4.959 1.00 0.00 N ATOM 2 CA GLY A 1 -0.537 -14.954 4.240 1.00 0.00 C ATOM 3 C GLY A 1 -1.021 -13.612 4.755 1.00 0.00 C ATOM 4 O GLY A 1 -1.927 -13.548 5.585 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.430 -16.629 5.471 1.00 0.00 H new ATOM 0 H2 GLY A 1 -1.867 -15.740 5.635 1.00 0.00 H new ATOM 0 H3 GLY A 1 -1.629 -16.726 4.273 1.00 0.00 H new ATOM 0 HA2 GLY A 1 0.546 -15.011 4.346 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.758 -15.033 3.176 1.00 0.00 H new ATOM 10 N SER A 2 -0.415 -12.538 4.260 1.00 0.00 N ATOM 11 CA SER A 2 -0.789 -11.191 4.675 1.00 0.00 C ATOM 12 C SER A 2 -0.555 -10.189 3.548 1.00 0.00 C ATOM 13 O SER A 2 0.418 -10.296 2.802 1.00 0.00 O ATOM 14 CB SER A 2 0.007 -10.777 5.914 1.00 0.00 C ATOM 15 OG SER A 2 -0.441 -11.474 7.064 1.00 0.00 O ATOM 0 H SER A 2 0.337 -12.574 3.571 1.00 0.00 H new ATOM 0 HA SER A 2 -1.851 -11.195 4.918 1.00 0.00 H new ATOM 0 HB2 SER A 2 1.066 -10.977 5.753 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.094 -9.703 6.073 1.00 0.00 H new ATOM 0 HG SER A 2 -1.098 -12.152 6.800 1.00 0.00 H new ATOM 21 N CYS A 3 -1.452 -9.215 3.434 1.00 0.00 N ATOM 22 CA CYS A 3 -1.344 -8.193 2.402 1.00 0.00 C ATOM 23 C CYS A 3 -2.006 -6.897 2.855 1.00 0.00 C ATOM 24 O CYS A 3 -2.725 -6.870 3.854 1.00 0.00 O ATOM 25 CB CYS A 3 -1.981 -8.679 1.097 1.00 0.00 C ATOM 26 SG CYS A 3 -3.747 -9.114 1.240 1.00 0.00 S ATOM 0 H CYS A 3 -2.262 -9.113 4.045 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.286 -8.000 2.226 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.870 -7.902 0.341 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.432 -9.551 0.741 1.00 0.00 H new ATOM 31 N VAL A 4 -1.762 -5.827 2.110 1.00 0.00 N ATOM 32 CA VAL A 4 -2.330 -4.528 2.423 1.00 0.00 C ATOM 33 C VAL A 4 -3.682 -4.349 1.723 1.00 0.00 C ATOM 34 O VAL A 4 -3.795 -4.603 0.531 1.00 0.00 O ATOM 35 CB VAL A 4 -1.371 -3.407 1.983 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.965 -2.033 2.253 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.031 -3.564 2.680 1.00 0.00 C ATOM 0 H VAL A 4 -1.170 -5.837 1.280 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.479 -4.472 3.501 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.218 -3.491 0.907 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.263 -1.264 1.931 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.899 -1.926 1.702 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.159 -1.924 3.320 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.640 -2.766 2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.174 -3.510 3.759 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.404 -4.529 2.420 1.00 0.00 H new ATOM 47 N PRO A 5 -4.729 -3.900 2.440 1.00 0.00 N ATOM 48 CA PRO A 5 -6.046 -3.702 1.836 1.00 0.00 C ATOM 49 C PRO A 5 -6.031 -2.581 0.802 1.00 0.00 C ATOM 50 O PRO A 5 -5.450 -1.511 1.026 1.00 0.00 O ATOM 51 CB PRO A 5 -6.954 -3.331 3.017 1.00 0.00 C ATOM 52 CG PRO A 5 -6.173 -3.661 4.246 1.00 0.00 C ATOM 53 CD PRO A 5 -4.726 -3.543 3.868 1.00 0.00 C ATOM 0 HA PRO A 5 -6.383 -4.591 1.303 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.216 -2.273 2.992 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.888 -3.892 2.984 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.420 -2.978 5.059 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.403 -4.668 4.595 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.347 -2.534 4.031 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.100 -4.218 4.452 1.00 0.00 H new ATOM 61 N VAL A 6 -6.682 -2.816 -0.333 1.00 0.00 N ATOM 62 CA VAL A 6 -6.745 -1.823 -1.387 1.00 0.00 C ATOM 63 C VAL A 6 -7.379 -0.549 -0.862 1.00 0.00 C ATOM 64 O VAL A 6 -8.194 -0.584 0.058 1.00 0.00 O ATOM 65 CB VAL A 6 -7.522 -2.350 -2.608 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.626 -1.293 -3.695 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.845 -3.598 -3.143 1.00 0.00 C ATOM 0 H VAL A 6 -7.171 -3.686 -0.541 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.727 -1.606 -1.712 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.535 -2.597 -2.292 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.180 -1.696 -4.543 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.147 -0.419 -3.304 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.626 -1.005 -4.019 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.396 -3.969 -4.007 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.824 -3.359 -3.440 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.828 -4.364 -2.367 1.00 0.00 H new ATOM 77 N ASP A 7 -6.962 0.575 -1.427 1.00 0.00 N ATOM 78 CA ASP A 7 -7.440 1.879 -1.008 1.00 0.00 C ATOM 79 C ASP A 7 -6.830 2.274 0.339 1.00 0.00 C ATOM 80 O ASP A 7 -7.182 3.312 0.897 1.00 0.00 O ATOM 81 CB ASP A 7 -8.967 1.908 -0.934 1.00 0.00 C ATOM 82 CG ASP A 7 -9.618 1.372 -2.193 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.388 1.954 -3.274 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.359 0.371 -2.100 1.00 0.00 O ATOM 0 H ASP A 7 -6.283 0.606 -2.188 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.124 2.606 -1.756 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.298 1.319 -0.079 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.300 2.932 -0.764 1.00 0.00 H new ATOM 89 N GLN A 8 -5.898 1.457 0.860 1.00 0.00 N ATOM 90 CA GLN A 8 -5.253 1.764 2.125 1.00 0.00 C ATOM 91 C GLN A 8 -3.763 2.016 1.913 1.00 0.00 C ATOM 92 O GLN A 8 -3.181 1.537 0.940 1.00 0.00 O ATOM 93 CB GLN A 8 -5.456 0.630 3.130 1.00 0.00 C ATOM 94 CG GLN A 8 -6.901 0.184 3.261 1.00 0.00 C ATOM 95 CD GLN A 8 -7.828 1.316 3.662 1.00 0.00 C ATOM 96 OE1 GLN A 8 -8.222 2.135 2.832 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.179 1.367 4.942 1.00 0.00 N ATOM 0 H GLN A 8 -5.585 0.591 0.422 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.711 2.667 2.529 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.847 -0.223 2.830 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.094 0.952 4.106 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.235 -0.235 2.312 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.965 -0.613 4.002 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.828 0.667 5.595 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -8.799 2.107 5.272 1.00 0.00 H new ATOM 106 N PRO A 9 -3.120 2.785 2.811 1.00 0.00 N ATOM 107 CA PRO A 9 -1.696 3.098 2.688 1.00 0.00 C ATOM 108 C PRO A 9 -0.798 1.879 2.837 1.00 0.00 C ATOM 109 O PRO A 9 -1.043 1.002 3.666 1.00 0.00 O ATOM 110 CB PRO A 9 -1.431 4.089 3.819 1.00 0.00 C ATOM 111 CG PRO A 9 -2.541 3.883 4.793 1.00 0.00 C ATOM 112 CD PRO A 9 -3.727 3.418 3.997 1.00 0.00 C ATOM 0 HA PRO A 9 -1.471 3.491 1.697 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.462 3.906 4.283 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.418 5.114 3.449 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.265 3.144 5.545 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.768 4.808 5.323 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.337 2.712 4.561 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.376 4.249 3.720 1.00 0.00 H new ATOM 120 N CYS A 10 0.251 1.850 2.029 1.00 0.00 N ATOM 121 CA CYS A 10 1.217 0.762 2.054 1.00 0.00 C ATOM 122 C CYS A 10 2.634 1.312 2.174 1.00 0.00 C ATOM 123 O CYS A 10 2.835 2.522 2.273 1.00 0.00 O ATOM 124 CB CYS A 10 1.096 -0.095 0.793 1.00 0.00 C ATOM 125 SG CYS A 10 0.931 0.861 -0.751 1.00 0.00 S ATOM 0 H CYS A 10 0.456 2.575 1.342 1.00 0.00 H new ATOM 0 HA CYS A 10 1.005 0.138 2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.975 -0.736 0.718 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.231 -0.750 0.895 1.00 0.00 H new ATOM 130 N SER A 11 3.608 0.416 2.164 1.00 0.00 N ATOM 131 CA SER A 11 5.009 0.806 2.272 1.00 0.00 C ATOM 132 C SER A 11 5.880 -0.030 1.340 1.00 0.00 C ATOM 133 O SER A 11 5.481 -1.109 0.902 1.00 0.00 O ATOM 134 CB SER A 11 5.493 0.656 3.715 1.00 0.00 C ATOM 135 OG SER A 11 5.350 1.871 4.430 1.00 0.00 O ATOM 0 H SER A 11 3.456 -0.589 2.082 1.00 0.00 H new ATOM 0 HA SER A 11 5.093 1.852 1.976 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.926 -0.131 4.212 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.539 0.348 3.721 1.00 0.00 H new ATOM 0 HG SER A 11 5.665 1.748 5.350 1.00 0.00 H new ATOM 141 N LEU A 12 7.073 0.475 1.042 1.00 0.00 N ATOM 142 CA LEU A 12 8.002 -0.228 0.160 1.00 0.00 C ATOM 143 C LEU A 12 8.719 -1.369 0.885 1.00 0.00 C ATOM 144 O LEU A 12 9.315 -2.235 0.246 1.00 0.00 O ATOM 145 CB LEU A 12 9.029 0.743 -0.432 1.00 0.00 C ATOM 146 CG LEU A 12 9.604 1.780 0.538 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.134 1.111 1.795 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.701 2.583 -0.141 1.00 0.00 C ATOM 0 H LEU A 12 7.420 1.366 1.397 1.00 0.00 H new ATOM 0 HA LEU A 12 7.413 -0.660 -0.649 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.854 0.162 -0.844 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.564 1.271 -1.264 1.00 0.00 H new ATOM 0 HG LEU A 12 8.802 2.459 0.829 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.537 1.868 2.468 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.324 0.578 2.292 1.00 0.00 H new ATOM 0 HD13 LEU A 12 10.922 0.407 1.528 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.101 3.316 0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.499 1.912 -0.460 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.291 3.097 -1.010 1.00 0.00 H new ATOM 160 N ASN A 13 8.664 -1.370 2.218 1.00 0.00 N ATOM 161 CA ASN A 13 9.316 -2.409 3.006 1.00 0.00 C ATOM 162 C ASN A 13 8.299 -3.336 3.680 1.00 0.00 C ATOM 163 O ASN A 13 8.665 -4.143 4.534 1.00 0.00 O ATOM 164 CB ASN A 13 10.220 -1.778 4.067 1.00 0.00 C ATOM 165 CG ASN A 13 9.450 -0.890 5.026 1.00 0.00 C ATOM 166 OD1 ASN A 13 8.874 0.122 4.628 1.00 0.00 O ATOM 167 ND2 ASN A 13 9.438 -1.267 6.300 1.00 0.00 N ATOM 0 H ASN A 13 8.176 -0.665 2.770 1.00 0.00 H new ATOM 0 HA ASN A 13 9.916 -3.009 2.322 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.722 -2.566 4.629 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.997 -1.191 3.577 1.00 0.00 H new ATOM 0 HD21 ASN A 13 8.937 -0.710 6.992 1.00 0.00 H new ATOM 0 HD22 ASN A 13 9.929 -2.114 6.586 1.00 0.00 H new ATOM 174 N THR A 14 7.025 -3.222 3.301 1.00 0.00 N ATOM 175 CA THR A 14 5.982 -4.056 3.883 1.00 0.00 C ATOM 176 C THR A 14 5.456 -5.061 2.864 1.00 0.00 C ATOM 177 O THR A 14 5.947 -5.138 1.738 1.00 0.00 O ATOM 178 CB THR A 14 4.835 -3.186 4.399 1.00 0.00 C ATOM 179 OG1 THR A 14 4.273 -2.422 3.347 1.00 0.00 O ATOM 180 CG2 THR A 14 5.257 -2.225 5.490 1.00 0.00 C ATOM 0 H THR A 14 6.695 -2.562 2.596 1.00 0.00 H new ATOM 0 HA THR A 14 6.415 -4.607 4.718 1.00 0.00 H new ATOM 0 HB THR A 14 4.107 -3.883 4.813 1.00 0.00 H new ATOM 0 HG1 THR A 14 3.540 -1.873 3.697 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.396 -1.638 5.811 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.650 -2.787 6.338 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.029 -1.557 5.108 1.00 0.00 H new ATOM 188 N GLN A 15 4.454 -5.831 3.272 1.00 0.00 N ATOM 189 CA GLN A 15 3.852 -6.835 2.407 1.00 0.00 C ATOM 190 C GLN A 15 3.096 -6.178 1.250 1.00 0.00 C ATOM 191 O GLN A 15 2.674 -5.027 1.356 1.00 0.00 O ATOM 192 CB GLN A 15 2.903 -7.716 3.220 1.00 0.00 C ATOM 193 CG GLN A 15 3.559 -8.361 4.429 1.00 0.00 C ATOM 194 CD GLN A 15 4.520 -9.470 4.049 1.00 0.00 C ATOM 195 OE1 GLN A 15 4.285 -10.211 3.094 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.612 -9.590 4.796 1.00 0.00 N ATOM 0 H GLN A 15 4.040 -5.777 4.203 1.00 0.00 H new ATOM 0 HA GLN A 15 4.647 -7.451 1.987 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.058 -7.114 3.554 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.503 -8.497 2.574 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.095 -7.600 4.996 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.787 -8.763 5.085 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.767 -8.954 5.578 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.295 -10.318 4.587 1.00 0.00 H new ATOM 205 N PRO A 16 2.906 -6.900 0.125 1.00 0.00 N ATOM 206 CA PRO A 16 2.190 -6.363 -1.037 1.00 0.00 C ATOM 207 C PRO A 16 0.739 -6.031 -0.708 1.00 0.00 C ATOM 208 O PRO A 16 0.305 -6.181 0.433 1.00 0.00 O ATOM 209 CB PRO A 16 2.260 -7.494 -2.070 1.00 0.00 C ATOM 210 CG PRO A 16 2.531 -8.725 -1.276 1.00 0.00 C ATOM 211 CD PRO A 16 3.361 -8.285 -0.105 1.00 0.00 C ATOM 0 HA PRO A 16 2.630 -5.430 -1.389 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.326 -7.580 -2.625 1.00 0.00 H new ATOM 0 HB3 PRO A 16 3.049 -7.314 -2.800 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.602 -9.188 -0.944 1.00 0.00 H new ATOM 0 HG3 PRO A 16 3.061 -9.467 -1.874 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.192 -8.915 0.768 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.427 -8.328 -0.328 1.00 0.00 H new ATOM 219 N CYS A 17 -0.006 -5.580 -1.711 1.00 0.00 N ATOM 220 CA CYS A 17 -1.406 -5.227 -1.517 1.00 0.00 C ATOM 221 C CYS A 17 -2.308 -6.445 -1.695 1.00 0.00 C ATOM 222 O CYS A 17 -1.844 -7.538 -2.020 1.00 0.00 O ATOM 223 CB CYS A 17 -1.821 -4.121 -2.487 1.00 0.00 C ATOM 224 SG CYS A 17 -0.785 -2.624 -2.400 1.00 0.00 S ATOM 0 H CYS A 17 0.335 -5.451 -2.663 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.520 -4.861 -0.496 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.788 -4.513 -3.503 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.856 -3.845 -2.285 1.00 0.00 H new ATOM 229 N CYS A 18 -3.597 -6.239 -1.470 1.00 0.00 N ATOM 230 CA CYS A 18 -4.586 -7.300 -1.589 1.00 0.00 C ATOM 231 C CYS A 18 -5.380 -7.152 -2.882 1.00 0.00 C ATOM 232 O CYS A 18 -5.316 -6.119 -3.545 1.00 0.00 O ATOM 233 CB CYS A 18 -5.536 -7.267 -0.388 1.00 0.00 C ATOM 234 SG CYS A 18 -4.697 -7.319 1.229 1.00 0.00 S ATOM 0 H CYS A 18 -3.986 -5.335 -1.201 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.065 -8.257 -1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.141 -6.362 -0.442 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.221 -8.112 -0.457 1.00 0.00 H new ATOM 239 N ASP A 19 -6.127 -8.193 -3.236 1.00 0.00 N ATOM 240 CA ASP A 19 -6.934 -8.179 -4.455 1.00 0.00 C ATOM 241 C ASP A 19 -6.079 -7.845 -5.675 1.00 0.00 C ATOM 242 O ASP A 19 -6.550 -7.223 -6.627 1.00 0.00 O ATOM 243 CB ASP A 19 -8.073 -7.166 -4.324 1.00 0.00 C ATOM 244 CG ASP A 19 -9.161 -7.639 -3.381 1.00 0.00 C ATOM 245 OD1 ASP A 19 -8.839 -8.374 -2.423 1.00 0.00 O ATOM 246 OD2 ASP A 19 -10.336 -7.276 -3.601 1.00 0.00 O ATOM 0 H ASP A 19 -6.191 -9.057 -2.698 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.354 -9.175 -4.593 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.673 -6.218 -3.966 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.504 -6.979 -5.307 1.00 0.00 H new ATOM 251 N ASP A 20 -4.817 -8.261 -5.632 1.00 0.00 N ATOM 252 CA ASP A 20 -3.886 -8.010 -6.722 1.00 0.00 C ATOM 253 C ASP A 20 -3.660 -6.514 -6.916 1.00 0.00 C ATOM 254 O ASP A 20 -3.527 -6.036 -8.043 1.00 0.00 O ATOM 255 CB ASP A 20 -4.401 -8.638 -8.016 1.00 0.00 C ATOM 256 CG ASP A 20 -3.935 -10.071 -8.190 1.00 0.00 C ATOM 257 OD1 ASP A 20 -3.864 -10.799 -7.177 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.643 -10.466 -9.338 1.00 0.00 O ATOM 0 H ASP A 20 -4.416 -8.776 -4.848 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.931 -8.468 -6.463 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.491 -8.610 -8.021 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.063 -8.043 -8.865 1.00 0.00 H new ATOM 263 N ALA A 21 -3.613 -5.779 -5.809 1.00 0.00 N ATOM 264 CA ALA A 21 -3.396 -4.337 -5.857 1.00 0.00 C ATOM 265 C ALA A 21 -1.914 -4.015 -6.008 1.00 0.00 C ATOM 266 O ALA A 21 -1.071 -4.911 -6.024 1.00 0.00 O ATOM 267 CB ALA A 21 -3.953 -3.670 -4.607 1.00 0.00 C ATOM 0 H ALA A 21 -3.722 -6.158 -4.868 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.924 -3.946 -6.727 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.782 -2.595 -4.661 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.023 -3.864 -4.537 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.453 -4.073 -3.726 1.00 0.00 H new ATOM 273 N THR A 22 -1.606 -2.728 -6.116 1.00 0.00 N ATOM 274 CA THR A 22 -0.230 -2.283 -6.262 1.00 0.00 C ATOM 275 C THR A 22 0.022 -1.033 -5.427 1.00 0.00 C ATOM 276 O THR A 22 -0.826 -0.142 -5.351 1.00 0.00 O ATOM 277 CB THR A 22 0.076 -2.000 -7.734 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.149 -3.153 -8.524 1.00 0.00 O ATOM 279 CG2 THR A 22 1.499 -1.550 -7.972 1.00 0.00 C ATOM 0 H THR A 22 -2.294 -1.975 -6.105 1.00 0.00 H new ATOM 0 HA THR A 22 0.429 -3.075 -5.906 1.00 0.00 H new ATOM 0 HB THR A 22 -0.596 -1.190 -8.019 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.051 -2.951 -9.462 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.649 -1.366 -9.036 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.688 -0.632 -7.415 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.187 -2.326 -7.637 1.00 0.00 H new ATOM 287 N CYS A 23 1.195 -0.972 -4.803 1.00 0.00 N ATOM 288 CA CYS A 23 1.561 0.173 -3.979 1.00 0.00 C ATOM 289 C CYS A 23 2.024 1.324 -4.870 1.00 0.00 C ATOM 290 O CYS A 23 3.059 1.230 -5.529 1.00 0.00 O ATOM 291 CB CYS A 23 2.665 -0.223 -2.995 1.00 0.00 C ATOM 292 SG CYS A 23 2.803 0.864 -1.539 1.00 0.00 S ATOM 0 H CYS A 23 1.906 -1.701 -4.853 1.00 0.00 H new ATOM 0 HA CYS A 23 0.691 0.500 -3.410 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.483 -1.243 -2.656 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.619 -0.227 -3.521 1.00 0.00 H new ATOM 297 N THR A 24 1.241 2.399 -4.906 1.00 0.00 N ATOM 298 CA THR A 24 1.559 3.550 -5.738 1.00 0.00 C ATOM 299 C THR A 24 1.722 4.822 -4.909 1.00 0.00 C ATOM 300 O THR A 24 1.177 4.949 -3.813 1.00 0.00 O ATOM 301 CB THR A 24 0.463 3.749 -6.796 1.00 0.00 C ATOM 302 OG1 THR A 24 0.466 2.679 -7.724 1.00 0.00 O ATOM 303 CG2 THR A 24 0.600 5.038 -7.585 1.00 0.00 C ATOM 0 H THR A 24 0.381 2.495 -4.367 1.00 0.00 H new ATOM 0 HA THR A 24 2.511 3.352 -6.230 1.00 0.00 H new ATOM 0 HB THR A 24 -0.469 3.790 -6.233 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.239 2.821 -8.389 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.209 5.107 -8.312 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.551 5.888 -6.905 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.557 5.046 -8.106 1.00 0.00 H new ATOM 311 N GLN A 25 2.467 5.763 -5.476 1.00 0.00 N ATOM 312 CA GLN A 25 2.712 7.050 -4.847 1.00 0.00 C ATOM 313 C GLN A 25 1.476 7.941 -4.967 1.00 0.00 C ATOM 314 O GLN A 25 0.900 8.079 -6.046 1.00 0.00 O ATOM 315 CB GLN A 25 3.921 7.720 -5.508 1.00 0.00 C ATOM 316 CG GLN A 25 4.162 9.145 -5.046 1.00 0.00 C ATOM 317 CD GLN A 25 5.541 9.655 -5.415 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.546 9.236 -4.840 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.598 10.566 -6.380 1.00 0.00 N ATOM 0 H GLN A 25 2.917 5.653 -6.385 1.00 0.00 H new ATOM 0 HA GLN A 25 2.923 6.899 -3.788 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.811 7.126 -5.302 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.780 7.718 -6.589 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.408 9.798 -5.486 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.037 9.198 -3.964 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.741 10.886 -6.831 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.499 10.946 -6.670 1.00 0.00 H new ATOM 328 N GLU A 26 1.080 8.541 -3.853 1.00 0.00 N ATOM 329 CA GLU A 26 -0.083 9.420 -3.828 1.00 0.00 C ATOM 330 C GLU A 26 0.117 10.556 -2.832 1.00 0.00 C ATOM 331 O GLU A 26 1.171 10.667 -2.204 1.00 0.00 O ATOM 332 CB GLU A 26 -1.341 8.627 -3.473 1.00 0.00 C ATOM 333 CG GLU A 26 -1.589 7.441 -4.392 1.00 0.00 C ATOM 334 CD GLU A 26 -2.917 6.760 -4.121 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.470 6.953 -3.018 1.00 0.00 O ATOM 336 OE2 GLU A 26 -3.404 6.035 -5.014 1.00 0.00 O ATOM 0 H GLU A 26 1.547 8.435 -2.953 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.204 9.850 -4.822 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.258 8.270 -2.446 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.203 9.293 -3.511 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.562 7.778 -5.428 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.783 6.718 -4.271 1.00 0.00 H new ATOM 343 N ARG A 27 -0.898 11.400 -2.695 1.00 0.00 N ATOM 344 CA ARG A 27 -0.834 12.534 -1.779 1.00 0.00 C ATOM 345 C ARG A 27 -1.802 12.352 -0.613 1.00 0.00 C ATOM 346 O ARG A 27 -2.880 11.780 -0.771 1.00 0.00 O ATOM 347 CB ARG A 27 -1.155 13.829 -2.525 1.00 0.00 C ATOM 348 CG ARG A 27 -0.072 14.252 -3.504 1.00 0.00 C ATOM 349 CD ARG A 27 0.974 15.128 -2.835 1.00 0.00 C ATOM 350 NE ARG A 27 1.972 15.612 -3.788 1.00 0.00 N ATOM 351 CZ ARG A 27 3.151 16.129 -3.437 1.00 0.00 C ATOM 352 NH1 ARG A 27 3.491 16.236 -2.157 1.00 0.00 N ATOM 353 NH2 ARG A 27 3.995 16.542 -4.373 1.00 0.00 N ATOM 0 H ARG A 27 -1.777 11.321 -3.207 1.00 0.00 H new ATOM 0 HA ARG A 27 0.178 12.590 -1.378 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.093 13.704 -3.066 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.309 14.628 -1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 27 0.407 13.367 -3.922 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.523 14.793 -4.335 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.485 15.978 -2.359 1.00 0.00 H new ATOM 0 HD3 ARG A 27 1.470 14.563 -2.046 1.00 0.00 H new ATOM 0 HE ARG A 27 1.753 15.551 -4.782 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.848 15.921 -1.430 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.395 16.633 -1.901 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.742 16.464 -5.358 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.897 16.938 -4.108 1.00 0.00 H new ATOM 367 N ASN A 28 -1.407 12.844 0.558 1.00 0.00 N ATOM 368 CA ASN A 28 -2.238 12.736 1.751 1.00 0.00 C ATOM 369 C ASN A 28 -2.838 14.089 2.123 1.00 0.00 C ATOM 370 O ASN A 28 -2.690 15.067 1.392 1.00 0.00 O ATOM 371 CB ASN A 28 -1.416 12.189 2.921 1.00 0.00 C ATOM 372 CG ASN A 28 -0.282 13.112 3.320 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.031 14.123 2.666 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.410 12.767 4.400 1.00 0.00 N ATOM 0 H ASN A 28 -0.517 13.321 0.705 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.054 12.046 1.534 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.071 12.033 3.778 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.008 11.215 2.650 1.00 0.00 H new ATOM 0 HD21 ASN A 28 1.185 13.350 4.717 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.167 11.919 4.912 1.00 0.00 H new ATOM 381 N GLU A 29 -3.514 14.135 3.268 1.00 0.00 N ATOM 382 CA GLU A 29 -4.134 15.368 3.738 1.00 0.00 C ATOM 383 C GLU A 29 -3.075 16.397 4.117 1.00 0.00 C ATOM 384 O GLU A 29 -3.289 17.602 3.980 1.00 0.00 O ATOM 385 CB GLU A 29 -5.038 15.081 4.940 1.00 0.00 C ATOM 386 CG GLU A 29 -6.468 14.737 4.558 1.00 0.00 C ATOM 387 CD GLU A 29 -7.241 15.941 4.054 1.00 0.00 C ATOM 388 OE1 GLU A 29 -6.605 16.886 3.545 1.00 0.00 O ATOM 389 OE2 GLU A 29 -8.485 15.937 4.169 1.00 0.00 O ATOM 0 H GLU A 29 -3.646 13.334 3.885 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.738 15.776 2.927 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.615 14.256 5.513 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.045 15.952 5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.459 13.966 3.787 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.981 14.317 5.423 1.00 0.00 H new ATOM 396 N ASN A 30 -1.932 15.915 4.595 1.00 0.00 N ATOM 397 CA ASN A 30 -0.841 16.795 4.993 1.00 0.00 C ATOM 398 C ASN A 30 -0.171 17.422 3.773 1.00 0.00 C ATOM 399 O ASN A 30 0.355 18.532 3.846 1.00 0.00 O ATOM 400 CB ASN A 30 0.192 16.023 5.816 1.00 0.00 C ATOM 401 CG ASN A 30 -0.338 15.623 7.179 1.00 0.00 C ATOM 402 OD1 ASN A 30 -0.309 16.411 8.125 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.824 14.392 7.288 1.00 0.00 N ATOM 0 H ASN A 30 -1.738 14.921 4.716 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.259 17.594 5.605 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.494 15.129 5.270 1.00 0.00 H new ATOM 0 HB3 ASN A 30 1.084 16.636 5.942 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.193 14.067 8.182 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -0.829 13.772 6.478 1.00 0.00 H new ATOM 410 N GLY A 31 -0.196 16.705 2.654 1.00 0.00 N ATOM 411 CA GLY A 31 0.412 17.213 1.437 1.00 0.00 C ATOM 412 C GLY A 31 1.774 16.603 1.147 1.00 0.00 C ATOM 413 O GLY A 31 2.513 17.106 0.301 1.00 0.00 O ATOM 0 H GLY A 31 -0.625 15.784 2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.253 17.016 0.597 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.515 18.295 1.515 1.00 0.00 H new ATOM 417 N HIS A 32 2.108 15.516 1.840 1.00 0.00 N ATOM 418 CA HIS A 32 3.387 14.847 1.637 1.00 0.00 C ATOM 419 C HIS A 32 3.202 13.594 0.786 1.00 0.00 C ATOM 420 O HIS A 32 2.112 13.024 0.736 1.00 0.00 O ATOM 421 CB HIS A 32 4.018 14.488 2.989 1.00 0.00 C ATOM 422 CG HIS A 32 5.319 15.182 3.243 1.00 0.00 C ATOM 423 ND1 HIS A 32 6.420 14.546 3.778 1.00 0.00 N ATOM 424 CD2 HIS A 32 5.695 16.467 3.034 1.00 0.00 C ATOM 425 CE1 HIS A 32 7.415 15.409 3.887 1.00 0.00 C ATOM 426 NE2 HIS A 32 7.000 16.580 3.442 1.00 0.00 N ATOM 0 H HIS A 32 1.511 15.082 2.544 1.00 0.00 H new ATOM 0 HA HIS A 32 4.057 15.526 1.110 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.319 14.741 3.786 1.00 0.00 H new ATOM 0 HB3 HIS A 32 4.175 13.410 3.033 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.082 17.255 2.623 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.400 15.193 4.274 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.560 17.432 3.407 1.00 0.00 H new ATOM 435 N THR A 33 4.269 13.168 0.117 1.00 0.00 N ATOM 436 CA THR A 33 4.205 11.982 -0.728 1.00 0.00 C ATOM 437 C THR A 33 4.010 10.727 0.113 1.00 0.00 C ATOM 438 O THR A 33 4.739 10.489 1.075 1.00 0.00 O ATOM 439 CB THR A 33 5.474 11.848 -1.571 1.00 0.00 C ATOM 440 OG1 THR A 33 5.690 13.017 -2.343 1.00 0.00 O ATOM 441 CG2 THR A 33 5.434 10.669 -2.520 1.00 0.00 C ATOM 0 H THR A 33 5.182 13.623 0.143 1.00 0.00 H new ATOM 0 HA THR A 33 3.350 12.094 -1.394 1.00 0.00 H new ATOM 0 HB THR A 33 6.284 11.694 -0.858 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.507 12.912 -2.874 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.363 10.629 -3.089 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.317 9.747 -1.950 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.593 10.781 -3.205 1.00 0.00 H new ATOM 449 N VAL A 34 3.020 9.927 -0.262 1.00 0.00 N ATOM 450 CA VAL A 34 2.722 8.692 0.449 1.00 0.00 C ATOM 451 C VAL A 34 2.514 7.543 -0.527 1.00 0.00 C ATOM 452 O VAL A 34 2.486 7.743 -1.739 1.00 0.00 O ATOM 453 CB VAL A 34 1.468 8.840 1.330 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.712 9.850 2.441 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.266 9.243 0.489 1.00 0.00 C ATOM 0 H VAL A 34 2.409 10.113 -1.057 1.00 0.00 H new ATOM 0 HA VAL A 34 3.578 8.475 1.088 1.00 0.00 H new ATOM 0 HB VAL A 34 1.254 7.874 1.788 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.815 9.941 3.053 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.542 9.514 3.062 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.954 10.819 2.005 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.610 9.342 1.130 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.467 10.196 -0.000 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.078 8.480 -0.266 1.00 0.00 H new ATOM 465 N TYR A 35 2.370 6.339 0.009 1.00 0.00 N ATOM 466 CA TYR A 35 2.164 5.155 -0.817 1.00 0.00 C ATOM 467 C TYR A 35 0.847 4.475 -0.457 1.00 0.00 C ATOM 468 O TYR A 35 0.602 4.155 0.705 1.00 0.00 O ATOM 469 CB TYR A 35 3.327 4.174 -0.646 1.00 0.00 C ATOM 470 CG TYR A 35 4.687 4.837 -0.608 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.377 5.118 -1.781 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.278 5.183 0.600 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.619 5.723 -1.750 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.520 5.790 0.639 1.00 0.00 C ATOM 475 CZ TYR A 35 7.185 6.057 -0.538 1.00 0.00 C ATOM 476 OH TYR A 35 8.422 6.660 -0.503 1.00 0.00 O ATOM 0 H TYR A 35 2.392 6.155 1.012 1.00 0.00 H new ATOM 0 HA TYR A 35 2.121 5.468 -1.860 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.182 3.611 0.276 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.307 3.455 -1.465 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.936 4.859 -2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.759 4.975 1.524 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.144 5.933 -2.670 1.00 0.00 H new ATOM 0 HE2 TYR A 35 6.966 6.053 1.587 1.00 0.00 H new ATOM 0 HH TYR A 35 8.677 6.830 0.428 1.00 0.00 H new ATOM 486 N TYR A 36 -0.003 4.263 -1.460 1.00 0.00 N ATOM 487 CA TYR A 36 -1.299 3.628 -1.239 1.00 0.00 C ATOM 488 C TYR A 36 -1.474 2.397 -2.122 1.00 0.00 C ATOM 489 O TYR A 36 -0.723 2.188 -3.075 1.00 0.00 O ATOM 490 CB TYR A 36 -2.429 4.625 -1.507 1.00 0.00 C ATOM 491 CG TYR A 36 -2.885 5.372 -0.273 1.00 0.00 C ATOM 492 CD1 TYR A 36 -2.054 6.295 0.350 1.00 0.00 C ATOM 493 CD2 TYR A 36 -4.145 5.153 0.267 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.468 6.978 1.477 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.566 5.833 1.395 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.724 6.744 1.996 1.00 0.00 C ATOM 497 OH TYR A 36 -4.140 7.423 3.118 1.00 0.00 O ATOM 0 H TYR A 36 0.182 4.521 -2.429 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.339 3.307 -0.198 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.097 5.345 -2.255 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.279 4.092 -1.933 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.069 6.481 -0.053 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.807 4.440 -0.202 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.811 7.693 1.950 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.549 5.651 1.803 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.049 7.142 3.352 1.00 0.00 H new ATOM 507 N CYS A 37 -2.473 1.584 -1.792 1.00 0.00 N ATOM 508 CA CYS A 37 -2.757 0.365 -2.548 1.00 0.00 C ATOM 509 C CYS A 37 -3.925 0.579 -3.502 1.00 0.00 C ATOM 510 O CYS A 37 -4.954 1.143 -3.127 1.00 0.00 O ATOM 511 CB CYS A 37 -3.071 -0.792 -1.595 1.00 0.00 C ATOM 512 SG CYS A 37 -1.593 -1.565 -0.867 1.00 0.00 S ATOM 0 H CYS A 37 -3.101 1.746 -1.005 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.871 0.116 -3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.711 -0.426 -0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.638 -1.551 -2.134 1.00 0.00 H new ATOM 517 N ARG A 38 -3.754 0.129 -4.741 1.00 0.00 N ATOM 518 CA ARG A 38 -4.787 0.273 -5.757 1.00 0.00 C ATOM 519 C ARG A 38 -5.037 -1.051 -6.467 1.00 0.00 C ATOM 520 O ARG A 38 -4.108 -1.693 -6.957 1.00 0.00 O ATOM 521 CB ARG A 38 -4.382 1.343 -6.772 1.00 0.00 C ATOM 522 CG ARG A 38 -4.201 2.721 -6.160 1.00 0.00 C ATOM 523 CD ARG A 38 -5.537 3.410 -5.938 1.00 0.00 C ATOM 524 NE ARG A 38 -5.456 4.849 -6.184 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.474 5.694 -6.017 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.658 5.256 -5.605 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.305 6.986 -6.265 1.00 0.00 N ATOM 0 H ARG A 38 -2.908 -0.339 -5.065 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.710 0.579 -5.265 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.451 1.043 -7.253 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.141 1.398 -7.553 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.674 2.632 -5.210 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.579 3.332 -6.814 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.286 2.971 -6.597 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.870 3.235 -4.915 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.565 5.230 -6.503 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.796 4.264 -5.413 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.429 5.912 -5.481 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.399 7.330 -6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.081 7.635 -6.138 1.00 0.00 H new ATOM 541 N ALA A 39 -6.301 -1.452 -6.517 1.00 0.00 N ATOM 542 CA ALA A 39 -6.683 -2.700 -7.167 1.00 0.00 C ATOM 543 C ALA A 39 -6.547 -2.593 -8.681 1.00 0.00 C ATOM 544 O ALA A 39 -5.590 -3.179 -9.231 1.00 0.00 O ATOM 545 CB ALA A 39 -8.107 -3.077 -6.789 1.00 0.00 C ATOM 546 OXT ALA A 39 -7.399 -1.927 -9.307 1.00 0.00 O ATOM 0 H ALA A 39 -7.080 -0.931 -6.115 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.008 -3.483 -6.822 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.379 -4.011 -7.281 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.175 -3.203 -5.708 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.789 -2.288 -7.106 1.00 0.00 H new TER 552 ALA A 39