USER MOD reduce.3.24.130724 H: found=0, std=0, add=257, rem=0, adj=8 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 Set 1.1: A 11 SER OG : rot 180:sc= -0.0136 USER MOD Set 1.2: A 14 THR OG1 : rot -8:sc= 0.962 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= -0.282 USER MOD Single : A 8 GLN : amide:sc= -0.0146 X(o=-0.015,f=-0.067) USER MOD Single : A 13 ASN : amide:sc= -2.43 X(o=-2.4,f=-2.9) USER MOD Single : A 15 GLN : amide:sc= -0.0605 K(o=-0.061,f=-1.9) 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= -1.79 K(o=-1.8,f=-2.3) USER MOD Single : A 28 ASN : amide:sc= 0.257 K(o=0.26,f=-14!) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 32 HIS : no HD1:sc= -0.0843 X(o=-0.084,f=-0.24) 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 -0.088 -14.770 1.808 1.00 0.00 N ATOM 2 CA GLY A 1 -1.220 -14.697 2.772 1.00 0.00 C ATOM 3 C GLY A 1 -1.543 -13.273 3.183 1.00 0.00 C ATOM 4 O GLY A 1 -2.504 -12.681 2.692 1.00 0.00 O ATOM 0 H1 GLY A 1 0.093 -15.764 1.559 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.329 -14.236 0.949 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.764 -14.361 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.104 -15.152 2.325 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.976 -15.281 3.659 1.00 0.00 H new ATOM 10 N SER A 2 -0.737 -12.723 4.086 1.00 0.00 N ATOM 11 CA SER A 2 -0.943 -11.360 4.563 1.00 0.00 C ATOM 12 C SER A 2 -0.679 -10.347 3.453 1.00 0.00 C ATOM 13 O SER A 2 0.295 -10.465 2.709 1.00 0.00 O ATOM 14 CB SER A 2 -0.029 -11.073 5.757 1.00 0.00 C ATOM 15 OG SER A 2 1.298 -10.814 5.332 1.00 0.00 O ATOM 0 H SER A 2 0.064 -13.199 4.501 1.00 0.00 H new ATOM 0 HA SER A 2 -1.983 -11.265 4.876 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.410 -10.216 6.313 1.00 0.00 H new ATOM 0 HB3 SER A 2 -0.037 -11.924 6.438 1.00 0.00 H new ATOM 0 HG SER A 2 1.862 -10.632 6.113 1.00 0.00 H new ATOM 21 N CYS A 3 -1.554 -9.351 3.348 1.00 0.00 N ATOM 22 CA CYS A 3 -1.416 -8.316 2.333 1.00 0.00 C ATOM 23 C CYS A 3 -2.053 -7.013 2.802 1.00 0.00 C ATOM 24 O CYS A 3 -2.778 -6.986 3.797 1.00 0.00 O ATOM 25 CB CYS A 3 -2.053 -8.766 1.015 1.00 0.00 C ATOM 26 SG CYS A 3 -3.829 -9.166 1.135 1.00 0.00 S ATOM 0 H CYS A 3 -2.366 -9.240 3.955 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.352 -8.144 2.168 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.920 -7.978 0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.519 -9.643 0.648 1.00 0.00 H new ATOM 31 N VAL A 4 -1.780 -5.935 2.077 1.00 0.00 N ATOM 32 CA VAL A 4 -2.322 -4.629 2.408 1.00 0.00 C ATOM 33 C VAL A 4 -3.672 -4.416 1.718 1.00 0.00 C ATOM 34 O VAL A 4 -3.795 -4.651 0.521 1.00 0.00 O ATOM 35 CB VAL A 4 -1.342 -3.522 1.981 1.00 0.00 C ATOM 36 CG1 VAL A 4 -1.906 -2.141 2.282 1.00 0.00 C ATOM 37 CG2 VAL A 4 -0.001 -3.723 2.666 1.00 0.00 C ATOM 0 H VAL A 4 -1.182 -5.943 1.251 1.00 0.00 H new ATOM 0 HA VAL A 4 -2.467 -4.583 3.487 1.00 0.00 H new ATOM 0 HB VAL A 4 -1.197 -3.587 0.903 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.191 -1.380 1.969 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.842 -2.004 1.740 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.090 -2.048 3.352 1.00 0.00 H new ATOM 0 HG21 VAL A 4 0.687 -2.935 2.358 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -0.135 -3.685 3.747 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.409 -4.693 2.385 1.00 0.00 H new ATOM 47 N PRO A 5 -4.708 -3.959 2.446 1.00 0.00 N ATOM 48 CA PRO A 5 -6.024 -3.726 1.849 1.00 0.00 C ATOM 49 C PRO A 5 -5.994 -2.587 0.837 1.00 0.00 C ATOM 50 O PRO A 5 -5.399 -1.530 1.081 1.00 0.00 O ATOM 51 CB PRO A 5 -6.922 -3.362 3.042 1.00 0.00 C ATOM 52 CG PRO A 5 -6.140 -3.721 4.262 1.00 0.00 C ATOM 53 CD PRO A 5 -4.692 -3.623 3.879 1.00 0.00 C ATOM 0 HA PRO A 5 -6.378 -4.598 1.299 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.171 -2.301 3.035 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.863 -3.910 3.005 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -6.371 -3.044 5.085 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -6.386 -4.728 4.599 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.294 -2.624 4.055 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -4.075 -4.317 4.450 1.00 0.00 H new ATOM 61 N VAL A 6 -6.652 -2.791 -0.300 1.00 0.00 N ATOM 62 CA VAL A 6 -6.703 -1.777 -1.334 1.00 0.00 C ATOM 63 C VAL A 6 -7.318 -0.505 -0.781 1.00 0.00 C ATOM 64 O VAL A 6 -8.133 -0.548 0.138 1.00 0.00 O ATOM 65 CB VAL A 6 -7.490 -2.268 -2.563 1.00 0.00 C ATOM 66 CG1 VAL A 6 -7.580 -1.188 -3.630 1.00 0.00 C ATOM 67 CG2 VAL A 6 -6.835 -3.517 -3.125 1.00 0.00 C ATOM 0 H VAL A 6 -7.155 -3.650 -0.523 1.00 0.00 H new ATOM 0 HA VAL A 6 -5.683 -1.568 -1.658 1.00 0.00 H new ATOM 0 HB VAL A 6 -8.506 -2.505 -2.248 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.142 -1.566 -4.484 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -8.087 -0.314 -3.221 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.576 -0.909 -3.951 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.395 -3.862 -3.995 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -5.811 -3.289 -3.420 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.829 -4.298 -2.365 1.00 0.00 H new ATOM 77 N ASP A 7 -6.887 0.624 -1.324 1.00 0.00 N ATOM 78 CA ASP A 7 -7.346 1.925 -0.878 1.00 0.00 C ATOM 79 C ASP A 7 -6.731 2.283 0.477 1.00 0.00 C ATOM 80 O ASP A 7 -7.071 3.315 1.058 1.00 0.00 O ATOM 81 CB ASP A 7 -8.873 1.974 -0.803 1.00 0.00 C ATOM 82 CG ASP A 7 -9.531 1.472 -2.073 1.00 0.00 C ATOM 83 OD1 ASP A 7 -9.279 2.060 -3.146 1.00 0.00 O ATOM 84 OD2 ASP A 7 -10.299 0.490 -1.995 1.00 0.00 O ATOM 0 H ASP A 7 -6.210 0.661 -2.086 1.00 0.00 H new ATOM 0 HA ASP A 7 -7.019 2.663 -1.611 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -9.212 1.373 0.041 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -9.192 2.999 -0.613 1.00 0.00 H new ATOM 89 N GLN A 8 -5.808 1.445 0.980 1.00 0.00 N ATOM 90 CA GLN A 8 -5.159 1.720 2.251 1.00 0.00 C ATOM 91 C GLN A 8 -3.665 1.950 2.044 1.00 0.00 C ATOM 92 O GLN A 8 -3.087 1.465 1.070 1.00 0.00 O ATOM 93 CB GLN A 8 -5.380 0.576 3.240 1.00 0.00 C ATOM 94 CG GLN A 8 -6.842 0.212 3.440 1.00 0.00 C ATOM 95 CD GLN A 8 -7.642 1.339 4.064 1.00 0.00 C ATOM 96 OE1 GLN A 8 -7.255 1.895 5.092 1.00 0.00 O ATOM 97 NE2 GLN A 8 -8.764 1.682 3.444 1.00 0.00 N ATOM 0 H GLN A 8 -5.505 0.584 0.524 1.00 0.00 H new ATOM 0 HA GLN A 8 -5.604 2.623 2.668 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.841 -0.304 2.890 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.949 0.852 4.202 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.282 -0.052 2.478 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.909 -0.672 4.075 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.047 1.194 2.594 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.344 2.434 3.817 1.00 0.00 H new ATOM 106 N PRO A 9 -3.015 2.706 2.946 1.00 0.00 N ATOM 107 CA PRO A 9 -1.586 3.000 2.832 1.00 0.00 C ATOM 108 C PRO A 9 -0.708 1.764 2.950 1.00 0.00 C ATOM 109 O PRO A 9 -0.966 0.869 3.754 1.00 0.00 O ATOM 110 CB PRO A 9 -1.308 3.956 3.992 1.00 0.00 C ATOM 111 CG PRO A 9 -2.429 3.745 4.952 1.00 0.00 C ATOM 112 CD PRO A 9 -3.619 3.344 4.131 1.00 0.00 C ATOM 0 HA PRO A 9 -1.353 3.416 1.852 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.346 3.741 4.457 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.273 4.990 3.650 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.179 2.971 5.677 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.635 4.655 5.515 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.267 2.655 4.672 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.228 4.206 3.857 1.00 0.00 H new ATOM 120 N CYS A 10 0.343 1.741 2.144 1.00 0.00 N ATOM 121 CA CYS A 10 1.293 0.639 2.143 1.00 0.00 C ATOM 122 C CYS A 10 2.715 1.166 2.284 1.00 0.00 C ATOM 123 O CYS A 10 2.933 2.371 2.409 1.00 0.00 O ATOM 124 CB CYS A 10 1.168 -0.180 0.857 1.00 0.00 C ATOM 125 SG CYS A 10 1.033 0.823 -0.658 1.00 0.00 S ATOM 0 H CYS A 10 0.560 2.481 1.476 1.00 0.00 H new ATOM 0 HA CYS A 10 1.067 -0.006 2.992 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.036 -0.834 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.291 -0.823 0.933 1.00 0.00 H new ATOM 130 N SER A 11 3.677 0.257 2.261 1.00 0.00 N ATOM 131 CA SER A 11 5.080 0.624 2.384 1.00 0.00 C ATOM 132 C SER A 11 5.951 -0.240 1.479 1.00 0.00 C ATOM 133 O SER A 11 5.737 -1.446 1.360 1.00 0.00 O ATOM 134 CB SER A 11 5.539 0.487 3.835 1.00 0.00 C ATOM 135 OG SER A 11 4.442 0.564 4.727 1.00 0.00 O ATOM 0 H SER A 11 3.511 -0.744 2.158 1.00 0.00 H new ATOM 0 HA SER A 11 5.186 1.663 2.073 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.054 -0.464 3.968 1.00 0.00 H new ATOM 0 HB3 SER A 11 6.257 1.273 4.068 1.00 0.00 H new ATOM 0 HG SER A 11 4.763 0.472 5.648 1.00 0.00 H new ATOM 141 N LEU A 12 6.933 0.388 0.841 1.00 0.00 N ATOM 142 CA LEU A 12 7.839 -0.317 -0.058 1.00 0.00 C ATOM 143 C LEU A 12 8.575 -1.454 0.655 1.00 0.00 C ATOM 144 O LEU A 12 9.090 -2.365 0.008 1.00 0.00 O ATOM 145 CB LEU A 12 8.851 0.658 -0.668 1.00 0.00 C ATOM 146 CG LEU A 12 9.623 1.516 0.338 1.00 0.00 C ATOM 147 CD1 LEU A 12 10.641 0.673 1.088 1.00 0.00 C ATOM 148 CD2 LEU A 12 10.306 2.677 -0.371 1.00 0.00 C ATOM 0 H LEU A 12 7.122 1.386 0.930 1.00 0.00 H new ATOM 0 HA LEU A 12 7.235 -0.755 -0.853 1.00 0.00 H new ATOM 0 HB2 LEU A 12 9.568 0.089 -1.260 1.00 0.00 H new ATOM 0 HB3 LEU A 12 8.324 1.320 -1.356 1.00 0.00 H new ATOM 0 HG LEU A 12 8.916 1.921 1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 12 11.180 1.300 1.798 1.00 0.00 H new ATOM 0 HD12 LEU A 12 10.128 -0.125 1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 12 11.346 0.239 0.380 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.851 3.278 0.357 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.002 2.290 -1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 12 9.555 3.295 -0.863 1.00 0.00 H new ATOM 160 N ASN A 13 8.626 -1.402 1.986 1.00 0.00 N ATOM 161 CA ASN A 13 9.304 -2.434 2.761 1.00 0.00 C ATOM 162 C ASN A 13 8.310 -3.365 3.461 1.00 0.00 C ATOM 163 O ASN A 13 8.704 -4.172 4.303 1.00 0.00 O ATOM 164 CB ASN A 13 10.227 -1.793 3.798 1.00 0.00 C ATOM 165 CG ASN A 13 11.565 -1.390 3.210 1.00 0.00 C ATOM 166 OD1 ASN A 13 12.127 -2.097 2.374 1.00 0.00 O ATOM 167 ND2 ASN A 13 12.082 -0.248 3.647 1.00 0.00 N ATOM 0 H ASN A 13 8.207 -0.659 2.545 1.00 0.00 H new ATOM 0 HA ASN A 13 9.892 -3.032 2.065 1.00 0.00 H new ATOM 0 HB2 ASN A 13 9.739 -0.914 4.221 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.389 -2.493 4.618 1.00 0.00 H new ATOM 0 HD21 ASN A 13 12.981 0.075 3.288 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.581 0.306 4.341 1.00 0.00 H new ATOM 174 N THR A 14 7.025 -3.256 3.119 1.00 0.00 N ATOM 175 CA THR A 14 6.004 -4.095 3.729 1.00 0.00 C ATOM 176 C THR A 14 5.454 -5.104 2.726 1.00 0.00 C ATOM 177 O THR A 14 5.908 -5.172 1.583 1.00 0.00 O ATOM 178 CB THR A 14 4.869 -3.229 4.275 1.00 0.00 C ATOM 179 OG1 THR A 14 4.349 -2.387 3.262 1.00 0.00 O ATOM 180 CG2 THR A 14 5.294 -2.350 5.429 1.00 0.00 C ATOM 0 H THR A 14 6.672 -2.597 2.425 1.00 0.00 H new ATOM 0 HA THR A 14 6.463 -4.645 4.551 1.00 0.00 H new ATOM 0 HB THR A 14 4.114 -3.930 4.631 1.00 0.00 H new ATOM 0 HG1 THR A 14 4.911 -2.452 2.462 1.00 0.00 H new ATOM 0 HG21 THR A 14 4.443 -1.761 5.770 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.655 -2.973 6.247 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.091 -1.681 5.103 1.00 0.00 H new ATOM 188 N GLN A 15 4.474 -5.886 3.164 1.00 0.00 N ATOM 189 CA GLN A 15 3.854 -6.894 2.317 1.00 0.00 C ATOM 190 C GLN A 15 3.094 -6.247 1.158 1.00 0.00 C ATOM 191 O GLN A 15 2.695 -5.086 1.245 1.00 0.00 O ATOM 192 CB GLN A 15 2.902 -7.755 3.147 1.00 0.00 C ATOM 193 CG GLN A 15 3.598 -8.555 4.235 1.00 0.00 C ATOM 194 CD GLN A 15 4.557 -9.587 3.676 1.00 0.00 C ATOM 195 OE1 GLN A 15 4.297 -10.192 2.635 1.00 0.00 O ATOM 196 NE2 GLN A 15 5.672 -9.794 4.365 1.00 0.00 N ATOM 0 H GLN A 15 4.091 -5.839 4.108 1.00 0.00 H new ATOM 0 HA GLN A 15 4.642 -7.521 1.900 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.150 -7.112 3.605 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.374 -8.441 2.484 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.143 -7.874 4.889 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.849 -9.055 4.849 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.846 -9.270 5.223 1.00 0.00 H new ATOM 0 HE22 GLN A 15 6.355 -10.477 4.037 1.00 0.00 H new ATOM 205 N PRO A 16 2.874 -6.990 0.050 1.00 0.00 N ATOM 206 CA PRO A 16 2.149 -6.464 -1.112 1.00 0.00 C ATOM 207 C PRO A 16 0.707 -6.109 -0.772 1.00 0.00 C ATOM 208 O PRO A 16 0.276 -6.262 0.371 1.00 0.00 O ATOM 209 CB PRO A 16 2.195 -7.615 -2.124 1.00 0.00 C ATOM 210 CG PRO A 16 2.451 -8.836 -1.310 1.00 0.00 C ATOM 211 CD PRO A 16 3.300 -8.388 -0.155 1.00 0.00 C ATOM 0 HA PRO A 16 2.594 -5.542 -1.486 1.00 0.00 H new ATOM 0 HB2 PRO A 16 1.256 -7.696 -2.672 1.00 0.00 H new ATOM 0 HB3 PRO A 16 2.982 -7.460 -2.862 1.00 0.00 H new ATOM 0 HG2 PRO A 16 1.517 -9.276 -0.961 1.00 0.00 H new ATOM 0 HG3 PRO A 16 2.962 -9.598 -1.898 1.00 0.00 H new ATOM 0 HD2 PRO A 16 3.127 -8.997 0.733 1.00 0.00 H new ATOM 0 HD3 PRO A 16 4.363 -8.456 -0.386 1.00 0.00 H new ATOM 219 N CYS A 17 -0.037 -5.636 -1.765 1.00 0.00 N ATOM 220 CA CYS A 17 -1.429 -5.263 -1.559 1.00 0.00 C ATOM 221 C CYS A 17 -2.352 -6.459 -1.759 1.00 0.00 C ATOM 222 O CYS A 17 -1.910 -7.553 -2.108 1.00 0.00 O ATOM 223 CB CYS A 17 -1.827 -4.127 -2.505 1.00 0.00 C ATOM 224 SG CYS A 17 -0.766 -2.650 -2.388 1.00 0.00 S ATOM 0 H CYS A 17 0.300 -5.502 -2.718 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.534 -4.918 -0.530 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.803 -4.498 -3.530 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.857 -3.838 -2.295 1.00 0.00 H new ATOM 229 N CYS A 18 -3.638 -6.236 -1.523 1.00 0.00 N ATOM 230 CA CYS A 18 -4.644 -7.279 -1.659 1.00 0.00 C ATOM 231 C CYS A 18 -5.442 -7.095 -2.944 1.00 0.00 C ATOM 232 O CYS A 18 -5.370 -6.050 -3.589 1.00 0.00 O ATOM 233 CB CYS A 18 -5.587 -7.254 -0.453 1.00 0.00 C ATOM 234 SG CYS A 18 -4.742 -7.353 1.160 1.00 0.00 S ATOM 0 H CYS A 18 -4.011 -5.332 -1.233 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.138 -8.243 -1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.176 -6.338 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.286 -8.086 -0.536 1.00 0.00 H new ATOM 239 N ASP A 19 -6.205 -8.119 -3.315 1.00 0.00 N ATOM 240 CA ASP A 19 -7.021 -8.072 -4.527 1.00 0.00 C ATOM 241 C ASP A 19 -6.172 -7.730 -5.749 1.00 0.00 C ATOM 242 O ASP A 19 -6.650 -7.109 -6.698 1.00 0.00 O ATOM 243 CB ASP A 19 -8.143 -7.044 -4.371 1.00 0.00 C ATOM 244 CG ASP A 19 -9.011 -7.316 -3.159 1.00 0.00 C ATOM 245 OD1 ASP A 19 -9.433 -8.477 -2.979 1.00 0.00 O ATOM 246 OD2 ASP A 19 -9.269 -6.367 -2.388 1.00 0.00 O ATOM 0 H ASP A 19 -6.276 -8.993 -2.794 1.00 0.00 H new ATOM 0 HA ASP A 19 -7.457 -9.060 -4.676 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.710 -6.047 -4.288 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -8.763 -7.048 -5.267 1.00 0.00 H new ATOM 251 N ASP A 20 -4.906 -8.140 -5.716 1.00 0.00 N ATOM 252 CA ASP A 20 -3.981 -7.879 -6.814 1.00 0.00 C ATOM 253 C ASP A 20 -3.724 -6.384 -6.969 1.00 0.00 C ATOM 254 O ASP A 20 -3.575 -5.881 -8.083 1.00 0.00 O ATOM 255 CB ASP A 20 -4.523 -8.456 -8.126 1.00 0.00 C ATOM 256 CG ASP A 20 -3.417 -8.867 -9.078 1.00 0.00 C ATOM 257 OD1 ASP A 20 -2.285 -9.107 -8.606 1.00 0.00 O ATOM 258 OD2 ASP A 20 -3.681 -8.947 -10.296 1.00 0.00 O ATOM 0 H ASP A 20 -4.497 -8.656 -4.937 1.00 0.00 H new ATOM 0 HA ASP A 20 -3.037 -8.369 -6.577 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -5.150 -9.320 -7.908 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.159 -7.715 -8.610 1.00 0.00 H new ATOM 263 N ALA A 21 -3.665 -5.680 -5.843 1.00 0.00 N ATOM 264 CA ALA A 21 -3.417 -4.242 -5.854 1.00 0.00 C ATOM 265 C ALA A 21 -1.927 -3.951 -5.988 1.00 0.00 C ATOM 266 O ALA A 21 -1.106 -4.866 -6.025 1.00 0.00 O ATOM 267 CB ALA A 21 -3.968 -3.592 -4.594 1.00 0.00 C ATOM 0 H ALA A 21 -3.785 -6.081 -4.913 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.931 -3.818 -6.717 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.773 -2.520 -4.622 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.043 -3.763 -4.536 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.484 -4.026 -3.719 1.00 0.00 H new ATOM 273 N THR A 22 -1.588 -2.669 -6.055 1.00 0.00 N ATOM 274 CA THR A 22 -0.201 -2.254 -6.181 1.00 0.00 C ATOM 275 C THR A 22 0.071 -1.017 -5.330 1.00 0.00 C ATOM 276 O THR A 22 -0.769 -0.120 -5.236 1.00 0.00 O ATOM 277 CB THR A 22 0.129 -1.967 -7.645 1.00 0.00 C ATOM 278 OG1 THR A 22 -0.115 -3.108 -8.447 1.00 0.00 O ATOM 279 CG2 THR A 22 1.566 -1.551 -7.863 1.00 0.00 C ATOM 0 H THR A 22 -2.257 -1.900 -6.024 1.00 0.00 H new ATOM 0 HA THR A 22 0.435 -3.064 -5.825 1.00 0.00 H new ATOM 0 HB THR A 22 -0.519 -1.138 -7.930 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.101 -2.904 -9.381 1.00 0.00 H new ATOM 0 HG21 THR A 22 1.733 -1.362 -8.923 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.772 -0.643 -7.296 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.230 -2.347 -7.527 1.00 0.00 H new ATOM 287 N CYS A 23 1.250 -0.974 -4.718 1.00 0.00 N ATOM 288 CA CYS A 23 1.636 0.155 -3.883 1.00 0.00 C ATOM 289 C CYS A 23 2.106 1.310 -4.764 1.00 0.00 C ATOM 290 O CYS A 23 3.133 1.209 -5.435 1.00 0.00 O ATOM 291 CB CYS A 23 2.744 -0.267 -2.915 1.00 0.00 C ATOM 292 SG CYS A 23 2.905 0.797 -1.445 1.00 0.00 S ATOM 0 H CYS A 23 1.954 -1.709 -4.785 1.00 0.00 H new ATOM 0 HA CYS A 23 0.775 0.486 -3.302 1.00 0.00 H new ATOM 0 HB2 CYS A 23 2.555 -1.290 -2.589 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.694 -0.273 -3.450 1.00 0.00 H new ATOM 297 N THR A 24 1.336 2.395 -4.782 1.00 0.00 N ATOM 298 CA THR A 24 1.661 3.551 -5.606 1.00 0.00 C ATOM 299 C THR A 24 1.834 4.817 -4.769 1.00 0.00 C ATOM 300 O THR A 24 1.289 4.942 -3.672 1.00 0.00 O ATOM 301 CB THR A 24 0.566 3.764 -6.662 1.00 0.00 C ATOM 302 OG1 THR A 24 0.578 2.714 -7.612 1.00 0.00 O ATOM 303 CG2 THR A 24 0.689 5.071 -7.424 1.00 0.00 C ATOM 0 H THR A 24 0.482 2.496 -4.234 1.00 0.00 H new ATOM 0 HA THR A 24 2.612 3.350 -6.099 1.00 0.00 H new ATOM 0 HB THR A 24 -0.366 3.786 -6.098 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.127 2.865 -8.276 1.00 0.00 H new ATOM 0 HG21 THR A 24 -0.120 5.146 -8.150 1.00 0.00 H new ATOM 0 HG22 THR A 24 0.629 5.906 -6.726 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.647 5.100 -7.944 1.00 0.00 H new ATOM 311 N GLN A 25 2.582 5.758 -5.332 1.00 0.00 N ATOM 312 CA GLN A 25 2.832 7.039 -4.697 1.00 0.00 C ATOM 313 C GLN A 25 1.597 7.931 -4.815 1.00 0.00 C ATOM 314 O GLN A 25 1.024 8.077 -5.895 1.00 0.00 O ATOM 315 CB GLN A 25 4.041 7.713 -5.355 1.00 0.00 C ATOM 316 CG GLN A 25 4.291 9.129 -4.873 1.00 0.00 C ATOM 317 CD GLN A 25 5.675 9.635 -5.228 1.00 0.00 C ATOM 318 OE1 GLN A 25 6.667 8.923 -5.072 1.00 0.00 O ATOM 319 NE2 GLN A 25 5.748 10.870 -5.709 1.00 0.00 N ATOM 0 H GLN A 25 3.031 5.651 -6.242 1.00 0.00 H new ATOM 0 HA GLN A 25 3.047 6.881 -3.640 1.00 0.00 H new ATOM 0 HB2 GLN A 25 4.930 7.112 -5.163 1.00 0.00 H new ATOM 0 HB3 GLN A 25 3.894 7.728 -6.435 1.00 0.00 H new ATOM 0 HG2 GLN A 25 3.544 9.793 -5.308 1.00 0.00 H new ATOM 0 HG3 GLN A 25 4.161 9.168 -3.791 1.00 0.00 H new ATOM 0 HE21 GLN A 25 4.899 11.424 -5.822 1.00 0.00 H new ATOM 0 HE22 GLN A 25 6.653 11.265 -5.966 1.00 0.00 H new ATOM 328 N GLU A 26 1.196 8.522 -3.699 1.00 0.00 N ATOM 329 CA GLU A 26 0.032 9.399 -3.673 1.00 0.00 C ATOM 330 C GLU A 26 0.246 10.556 -2.705 1.00 0.00 C ATOM 331 O GLU A 26 1.311 10.686 -2.101 1.00 0.00 O ATOM 332 CB GLU A 26 -1.218 8.610 -3.279 1.00 0.00 C ATOM 333 CG GLU A 26 -1.485 7.413 -4.177 1.00 0.00 C ATOM 334 CD GLU A 26 -2.812 6.743 -3.876 1.00 0.00 C ATOM 335 OE1 GLU A 26 -3.699 7.412 -3.306 1.00 0.00 O ATOM 336 OE2 GLU A 26 -2.962 5.548 -4.208 1.00 0.00 O ATOM 0 H GLU A 26 1.660 8.411 -2.797 1.00 0.00 H new ATOM 0 HA GLU A 26 -0.107 9.808 -4.674 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -1.112 8.266 -2.250 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.081 9.275 -3.306 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -1.473 7.735 -5.218 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -0.680 6.687 -4.058 1.00 0.00 H new ATOM 343 N ARG A 27 -0.774 11.394 -2.563 1.00 0.00 N ATOM 344 CA ARG A 27 -0.701 12.545 -1.670 1.00 0.00 C ATOM 345 C ARG A 27 -1.751 12.448 -0.567 1.00 0.00 C ATOM 346 O ARG A 27 -2.897 12.075 -0.818 1.00 0.00 O ATOM 347 CB ARG A 27 -0.893 13.840 -2.460 1.00 0.00 C ATOM 348 CG ARG A 27 0.355 14.284 -3.211 1.00 0.00 C ATOM 349 CD ARG A 27 0.523 15.795 -3.173 1.00 0.00 C ATOM 350 NE ARG A 27 1.790 16.221 -3.769 1.00 0.00 N ATOM 351 CZ ARG A 27 2.986 15.998 -3.223 1.00 0.00 C ATOM 352 NH1 ARG A 27 3.092 15.362 -2.061 1.00 0.00 N ATOM 353 NH2 ARG A 27 4.082 16.417 -3.841 1.00 0.00 N ATOM 0 H ARG A 27 -1.662 11.298 -3.055 1.00 0.00 H new ATOM 0 HA ARG A 27 0.285 12.552 -1.206 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.707 13.705 -3.172 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -1.197 14.632 -1.776 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.233 13.809 -2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.295 13.950 -4.247 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -0.304 16.265 -3.705 1.00 0.00 H new ATOM 0 HD3 ARG A 27 0.474 16.139 -2.140 1.00 0.00 H new ATOM 0 HE ARG A 27 1.756 16.720 -4.658 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.254 15.039 -1.578 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.012 15.197 -1.652 1.00 0.00 H new ATOM 0 HH21 ARG A 27 4.009 16.909 -4.732 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.998 16.248 -3.426 1.00 0.00 H new ATOM 367 N ASN A 28 -1.351 12.784 0.654 1.00 0.00 N ATOM 368 CA ASN A 28 -2.256 12.732 1.796 1.00 0.00 C ATOM 369 C ASN A 28 -2.924 14.085 2.027 1.00 0.00 C ATOM 370 O ASN A 28 -2.768 15.010 1.229 1.00 0.00 O ATOM 371 CB ASN A 28 -1.496 12.298 3.054 1.00 0.00 C ATOM 372 CG ASN A 28 -0.439 13.301 3.475 1.00 0.00 C ATOM 373 OD1 ASN A 28 -0.160 14.262 2.760 1.00 0.00 O ATOM 374 ND2 ASN A 28 0.155 13.079 4.642 1.00 0.00 N ATOM 0 H ASN A 28 -0.406 13.095 0.879 1.00 0.00 H new ATOM 0 HA ASN A 28 -3.034 12.000 1.579 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.204 12.158 3.871 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.023 11.333 2.873 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.875 13.719 4.978 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.108 12.268 5.202 1.00 0.00 H new ATOM 381 N GLU A 29 -3.667 14.192 3.124 1.00 0.00 N ATOM 382 CA GLU A 29 -4.356 15.431 3.461 1.00 0.00 C ATOM 383 C GLU A 29 -3.358 16.549 3.745 1.00 0.00 C ATOM 384 O GLU A 29 -3.635 17.721 3.491 1.00 0.00 O ATOM 385 CB GLU A 29 -5.263 15.221 4.675 1.00 0.00 C ATOM 386 CG GLU A 29 -6.629 14.654 4.324 1.00 0.00 C ATOM 387 CD GLU A 29 -7.744 15.273 5.142 1.00 0.00 C ATOM 388 OE1 GLU A 29 -7.489 15.649 6.306 1.00 0.00 O ATOM 389 OE2 GLU A 29 -8.874 15.383 4.620 1.00 0.00 O ATOM 0 H GLU A 29 -3.807 13.436 3.794 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.966 15.722 2.606 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -4.769 14.548 5.375 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -5.395 16.174 5.188 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -6.826 14.819 3.265 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -6.622 13.576 4.483 1.00 0.00 H new ATOM 396 N ASN A 30 -2.196 16.178 4.274 1.00 0.00 N ATOM 397 CA ASN A 30 -1.156 17.150 4.592 1.00 0.00 C ATOM 398 C ASN A 30 -0.469 17.650 3.324 1.00 0.00 C ATOM 399 O ASN A 30 0.008 18.784 3.273 1.00 0.00 O ATOM 400 CB ASN A 30 -0.124 16.533 5.536 1.00 0.00 C ATOM 401 CG ASN A 30 -0.696 16.246 6.910 1.00 0.00 C ATOM 402 OD1 ASN A 30 -1.566 15.390 7.067 1.00 0.00 O ATOM 403 ND2 ASN A 30 -0.208 16.964 7.916 1.00 0.00 N ATOM 0 H ASN A 30 -1.951 15.212 4.491 1.00 0.00 H new ATOM 0 HA ASN A 30 -1.628 18.000 5.086 1.00 0.00 H new ATOM 0 HB2 ASN A 30 0.253 15.607 5.102 1.00 0.00 H new ATOM 0 HB3 ASN A 30 0.725 17.209 5.633 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.555 16.815 8.864 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.513 17.664 7.740 1.00 0.00 H new ATOM 410 N GLY A 31 -0.425 16.800 2.303 1.00 0.00 N ATOM 411 CA GLY A 31 0.205 17.179 1.051 1.00 0.00 C ATOM 412 C GLY A 31 1.580 16.557 0.860 1.00 0.00 C ATOM 413 O GLY A 31 2.320 16.954 -0.040 1.00 0.00 O ATOM 0 H GLY A 31 -0.814 15.857 2.320 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.439 16.882 0.223 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.296 18.264 1.011 1.00 0.00 H new ATOM 417 N HIS A 32 1.925 15.581 1.697 1.00 0.00 N ATOM 418 CA HIS A 32 3.217 14.913 1.598 1.00 0.00 C ATOM 419 C HIS A 32 3.094 13.628 0.784 1.00 0.00 C ATOM 420 O HIS A 32 2.017 13.034 0.707 1.00 0.00 O ATOM 421 CB HIS A 32 3.767 14.612 2.997 1.00 0.00 C ATOM 422 CG HIS A 32 5.017 15.369 3.322 1.00 0.00 C ATOM 423 ND1 HIS A 32 5.186 16.705 3.026 1.00 0.00 N ATOM 424 CD2 HIS A 32 6.164 14.970 3.921 1.00 0.00 C ATOM 425 CE1 HIS A 32 6.383 17.095 3.429 1.00 0.00 C ATOM 426 NE2 HIS A 32 6.995 16.061 3.975 1.00 0.00 N ATOM 0 H HIS A 32 1.328 15.237 2.449 1.00 0.00 H new ATOM 0 HA HIS A 32 3.913 15.577 1.086 1.00 0.00 H new ATOM 0 HB2 HIS A 32 3.004 14.851 3.738 1.00 0.00 H new ATOM 0 HB3 HIS A 32 3.967 13.544 3.078 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.384 13.978 4.288 1.00 0.00 H new ATOM 0 HE1 HIS A 32 6.791 18.090 3.329 1.00 0.00 H new ATOM 0 HE2 HIS A 32 7.934 16.071 4.373 1.00 0.00 H new ATOM 435 N THR A 33 4.196 13.202 0.178 1.00 0.00 N ATOM 436 CA THR A 33 4.197 11.988 -0.627 1.00 0.00 C ATOM 437 C THR A 33 3.995 10.755 0.244 1.00 0.00 C ATOM 438 O THR A 33 4.656 10.588 1.269 1.00 0.00 O ATOM 439 CB THR A 33 5.504 11.859 -1.410 1.00 0.00 C ATOM 440 OG1 THR A 33 5.753 13.027 -2.170 1.00 0.00 O ATOM 441 CG2 THR A 33 5.512 10.680 -2.360 1.00 0.00 C ATOM 0 H THR A 33 5.097 13.678 0.229 1.00 0.00 H new ATOM 0 HA THR A 33 3.368 12.058 -1.331 1.00 0.00 H new ATOM 0 HB THR A 33 6.280 11.708 -0.659 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.594 12.924 -2.662 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.466 10.643 -2.886 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.372 9.758 -1.796 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.703 10.790 -3.083 1.00 0.00 H new ATOM 449 N VAL A 34 3.074 9.893 -0.173 1.00 0.00 N ATOM 450 CA VAL A 34 2.779 8.672 0.562 1.00 0.00 C ATOM 451 C VAL A 34 2.602 7.497 -0.391 1.00 0.00 C ATOM 452 O VAL A 34 2.588 7.669 -1.607 1.00 0.00 O ATOM 453 CB VAL A 34 1.506 8.822 1.416 1.00 0.00 C ATOM 454 CG1 VAL A 34 1.780 9.685 2.638 1.00 0.00 C ATOM 455 CG2 VAL A 34 0.371 9.405 0.588 1.00 0.00 C ATOM 0 H VAL A 34 2.518 10.019 -1.019 1.00 0.00 H new ATOM 0 HA VAL A 34 3.626 8.483 1.222 1.00 0.00 H new ATOM 0 HB VAL A 34 1.204 7.832 1.759 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.869 9.779 3.229 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.559 9.221 3.244 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.109 10.674 2.319 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.519 9.503 1.209 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.661 10.386 0.212 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.156 8.744 -0.252 1.00 0.00 H new ATOM 465 N TYR A 35 2.468 6.303 0.170 1.00 0.00 N ATOM 466 CA TYR A 35 2.290 5.098 -0.632 1.00 0.00 C ATOM 467 C TYR A 35 0.972 4.414 -0.283 1.00 0.00 C ATOM 468 O TYR A 35 0.727 4.079 0.875 1.00 0.00 O ATOM 469 CB TYR A 35 3.456 4.132 -0.414 1.00 0.00 C ATOM 470 CG TYR A 35 4.813 4.803 -0.414 1.00 0.00 C ATOM 471 CD1 TYR A 35 5.317 5.393 0.739 1.00 0.00 C ATOM 472 CD2 TYR A 35 5.588 4.847 -1.566 1.00 0.00 C ATOM 473 CE1 TYR A 35 6.555 6.008 0.743 1.00 0.00 C ATOM 474 CE2 TYR A 35 6.827 5.459 -1.570 1.00 0.00 C ATOM 475 CZ TYR A 35 7.306 6.038 -0.413 1.00 0.00 C ATOM 476 OH TYR A 35 8.538 6.649 -0.413 1.00 0.00 O ATOM 0 H TYR A 35 2.479 6.142 1.177 1.00 0.00 H new ATOM 0 HA TYR A 35 2.267 5.387 -1.683 1.00 0.00 H new ATOM 0 HB2 TYR A 35 3.316 3.617 0.536 1.00 0.00 H new ATOM 0 HB3 TYR A 35 3.437 3.372 -1.195 1.00 0.00 H new ATOM 0 HD1 TYR A 35 4.732 5.371 1.647 1.00 0.00 H new ATOM 0 HD2 TYR A 35 5.216 4.395 -2.474 1.00 0.00 H new ATOM 0 HE1 TYR A 35 6.932 6.463 1.647 1.00 0.00 H new ATOM 0 HE2 TYR A 35 7.417 5.484 -2.474 1.00 0.00 H new ATOM 0 HH TYR A 35 8.937 6.581 -1.306 1.00 0.00 H new ATOM 486 N TYR A 36 0.120 4.218 -1.287 1.00 0.00 N ATOM 487 CA TYR A 36 -1.177 3.583 -1.070 1.00 0.00 C ATOM 488 C TYR A 36 -1.374 2.380 -1.988 1.00 0.00 C ATOM 489 O TYR A 36 -0.630 2.187 -2.949 1.00 0.00 O ATOM 490 CB TYR A 36 -2.303 4.596 -1.286 1.00 0.00 C ATOM 491 CG TYR A 36 -2.740 5.294 -0.019 1.00 0.00 C ATOM 492 CD1 TYR A 36 -1.906 6.205 0.619 1.00 0.00 C ATOM 493 CD2 TYR A 36 -3.986 5.043 0.541 1.00 0.00 C ATOM 494 CE1 TYR A 36 -2.301 6.844 1.778 1.00 0.00 C ATOM 495 CE2 TYR A 36 -4.390 5.680 1.700 1.00 0.00 C ATOM 496 CZ TYR A 36 -3.544 6.579 2.314 1.00 0.00 C ATOM 497 OH TYR A 36 -3.942 7.214 3.469 1.00 0.00 O ATOM 0 H TYR A 36 0.303 4.488 -2.253 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.204 3.226 -0.040 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -1.974 5.344 -2.008 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.161 4.085 -1.724 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.933 6.417 0.201 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.651 4.338 0.063 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -1.640 7.548 2.262 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -5.363 5.474 2.122 1.00 0.00 H new ATOM 0 HH TYR A 36 -4.844 6.916 3.712 1.00 0.00 H new ATOM 507 N CYS A 37 -2.383 1.573 -1.675 1.00 0.00 N ATOM 508 CA CYS A 37 -2.690 0.378 -2.459 1.00 0.00 C ATOM 509 C CYS A 37 -3.860 0.630 -3.402 1.00 0.00 C ATOM 510 O CYS A 37 -4.875 1.206 -3.010 1.00 0.00 O ATOM 511 CB CYS A 37 -3.018 -0.797 -1.533 1.00 0.00 C ATOM 512 SG CYS A 37 -1.550 -1.612 -0.827 1.00 0.00 S ATOM 0 H CYS A 37 -3.005 1.724 -0.881 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.810 0.132 -3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.650 -0.440 -0.720 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -3.599 -1.534 -2.088 1.00 0.00 H new ATOM 517 N ARG A 38 -3.706 0.197 -4.650 1.00 0.00 N ATOM 518 CA ARG A 38 -4.744 0.377 -5.655 1.00 0.00 C ATOM 519 C ARG A 38 -5.022 -0.929 -6.388 1.00 0.00 C ATOM 520 O ARG A 38 -4.107 -1.577 -6.896 1.00 0.00 O ATOM 521 CB ARG A 38 -4.332 1.458 -6.656 1.00 0.00 C ATOM 522 CG ARG A 38 -4.084 2.814 -6.018 1.00 0.00 C ATOM 523 CD ARG A 38 -5.388 3.499 -5.647 1.00 0.00 C ATOM 524 NE ARG A 38 -5.306 4.951 -5.798 1.00 0.00 N ATOM 525 CZ ARG A 38 -6.262 5.799 -5.415 1.00 0.00 C ATOM 526 NH1 ARG A 38 -7.380 5.349 -4.855 1.00 0.00 N ATOM 527 NH2 ARG A 38 -6.098 7.103 -5.594 1.00 0.00 N ATOM 0 H ARG A 38 -2.871 -0.281 -4.988 1.00 0.00 H new ATOM 0 HA ARG A 38 -5.656 0.690 -5.147 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -3.427 1.138 -7.172 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -5.111 1.558 -7.411 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -3.469 2.691 -5.126 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -3.523 3.445 -6.707 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -6.191 3.114 -6.275 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -5.645 3.256 -4.616 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.464 5.340 -6.223 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -7.513 4.347 -4.715 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -8.105 6.005 -4.565 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.243 7.455 -6.024 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.827 7.754 -5.302 1.00 0.00 H new ATOM 541 N ALA A 39 -6.292 -1.307 -6.438 1.00 0.00 N ATOM 542 CA ALA A 39 -6.697 -2.537 -7.106 1.00 0.00 C ATOM 543 C ALA A 39 -6.536 -2.418 -8.618 1.00 0.00 C ATOM 544 O ALA A 39 -7.058 -3.294 -9.339 1.00 0.00 O ATOM 545 CB ALA A 39 -8.137 -2.879 -6.754 1.00 0.00 C ATOM 546 OXT ALA A 39 -5.890 -1.449 -9.070 1.00 0.00 O ATOM 0 H ALA A 39 -7.060 -0.779 -6.024 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.048 -3.341 -6.758 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -8.426 -3.800 -7.260 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -8.226 -3.014 -5.676 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.792 -2.068 -7.074 1.00 0.00 H new TER 552 ALA A 39