USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 355 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 3 ASN : amide:sc= -1.45 X(o=-1.4,f=-1.2) USER MOD Single : A 4 GLN : amide:sc= -0.0933 K(o=-0.093,f=-1.3!) USER MOD Single : A 5 HIS : no HD1:sc= -0.0877 X(o=-0.088,f=-0.49) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.106 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -150:sc= -2.13 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 ASN : amide:sc= -0.199 K(o=-0.2,f=-2.4!) USER MOD Single : A 48 TYR OH : rot 165:sc= 0 USER MOD Single : A 50 ASN : amide:sc=-0.000798 X(o=-0.0008,f=-0.24) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 8.159 2.914 -3.954 1.00 0.00 N ATOM 24 CA VAL A 2 7.844 4.348 -4.210 1.00 0.00 C ATOM 25 C VAL A 2 7.344 4.999 -2.913 1.00 0.00 C ATOM 26 O VAL A 2 7.323 4.381 -1.867 1.00 0.00 O ATOM 27 CB VAL A 2 6.780 4.437 -5.323 1.00 0.00 C ATOM 28 CG1 VAL A 2 5.375 4.608 -4.730 1.00 0.00 C ATOM 29 CG2 VAL A 2 7.096 5.629 -6.232 1.00 0.00 C ATOM 0 HA VAL A 2 8.737 4.881 -4.538 1.00 0.00 H new ATOM 0 HB VAL A 2 6.802 3.510 -5.896 1.00 0.00 H new ATOM 0 HG11 VAL A 2 4.644 4.668 -5.537 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.143 3.755 -4.093 1.00 0.00 H new ATOM 0 HG13 VAL A 2 5.339 5.523 -4.139 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.346 5.695 -7.020 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.087 6.547 -5.645 1.00 0.00 H new ATOM 0 HG23 VAL A 2 8.081 5.494 -6.679 1.00 0.00 H new ATOM 39 N ASN A 3 6.937 6.238 -2.974 1.00 0.00 N ATOM 40 CA ASN A 3 6.437 6.919 -1.747 1.00 0.00 C ATOM 41 C ASN A 3 5.924 8.316 -2.104 1.00 0.00 C ATOM 42 O ASN A 3 6.096 9.260 -1.360 1.00 0.00 O ATOM 43 CB ASN A 3 7.574 7.039 -0.731 1.00 0.00 C ATOM 44 CG ASN A 3 7.345 6.045 0.409 1.00 0.00 C ATOM 45 OD1 ASN A 3 6.401 6.174 1.163 1.00 0.00 O ATOM 46 ND2 ASN A 3 8.174 5.050 0.565 1.00 0.00 N ATOM 0 H ASN A 3 6.929 6.807 -3.820 1.00 0.00 H new ATOM 0 HA ASN A 3 5.623 6.335 -1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.531 6.841 -1.214 1.00 0.00 H new ATOM 0 HB3 ASN A 3 7.620 8.055 -0.339 1.00 0.00 H new ATOM 0 HD21 ASN A 3 8.030 4.380 1.320 1.00 0.00 H new ATOM 0 HD22 ASN A 3 8.966 4.942 -0.068 1.00 0.00 H new ATOM 53 N GLN A 4 5.290 8.455 -3.236 1.00 0.00 N ATOM 54 CA GLN A 4 4.761 9.790 -3.639 1.00 0.00 C ATOM 55 C GLN A 4 3.368 9.614 -4.245 1.00 0.00 C ATOM 56 O GLN A 4 3.219 9.428 -5.436 1.00 0.00 O ATOM 57 CB GLN A 4 5.687 10.445 -4.677 1.00 0.00 C ATOM 58 CG GLN A 4 6.760 9.453 -5.138 1.00 0.00 C ATOM 59 CD GLN A 4 7.376 9.941 -6.450 1.00 0.00 C ATOM 60 OE1 GLN A 4 6.689 10.480 -7.295 1.00 0.00 O ATOM 61 NE2 GLN A 4 8.654 9.776 -6.656 1.00 0.00 N ATOM 0 H GLN A 4 5.115 7.701 -3.900 1.00 0.00 H new ATOM 0 HA GLN A 4 4.710 10.431 -2.759 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.103 10.782 -5.533 1.00 0.00 H new ATOM 0 HB3 GLN A 4 6.160 11.328 -4.246 1.00 0.00 H new ATOM 0 HG2 GLN A 4 7.532 9.356 -4.375 1.00 0.00 H new ATOM 0 HG3 GLN A 4 6.322 8.465 -5.275 1.00 0.00 H new ATOM 0 HE21 GLN A 4 9.231 9.324 -5.947 1.00 0.00 H new ATOM 0 HE22 GLN A 4 9.076 10.100 -7.526 1.00 0.00 H new ATOM 70 N HIS A 5 2.345 9.664 -3.436 1.00 0.00 N ATOM 71 CA HIS A 5 0.967 9.492 -3.975 1.00 0.00 C ATOM 72 C HIS A 5 0.840 8.092 -4.580 1.00 0.00 C ATOM 73 O HIS A 5 1.546 7.743 -5.505 1.00 0.00 O ATOM 74 CB HIS A 5 0.709 10.541 -5.057 1.00 0.00 C ATOM 75 CG HIS A 5 1.110 11.899 -4.550 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.264 12.517 -4.982 1.00 0.00 N ATOM 77 CD2 HIS A 5 0.506 12.739 -3.655 1.00 0.00 C ATOM 78 CE1 HIS A 5 2.329 13.697 -4.349 1.00 0.00 C ATOM 79 NE2 HIS A 5 1.275 13.877 -3.527 1.00 0.00 N ATOM 0 H HIS A 5 2.404 9.816 -2.429 1.00 0.00 H new ATOM 0 HA HIS A 5 0.239 9.614 -3.173 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.274 10.296 -5.957 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -0.346 10.542 -5.333 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.420 12.543 -3.135 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.126 14.414 -4.481 1.00 0.00 H new ATOM 0 HE2 HIS A 5 1.086 14.686 -2.935 1.00 0.00 H new ATOM 87 N LEU A 6 -0.043 7.281 -4.062 1.00 0.00 N ATOM 88 CA LEU A 6 -0.192 5.905 -4.612 1.00 0.00 C ATOM 89 C LEU A 6 -1.516 5.775 -5.368 1.00 0.00 C ATOM 90 O LEU A 6 -1.552 5.651 -6.579 1.00 0.00 O ATOM 91 CB LEU A 6 -0.163 4.891 -3.466 1.00 0.00 C ATOM 92 CG LEU A 6 1.217 4.893 -2.808 1.00 0.00 C ATOM 93 CD1 LEU A 6 2.302 4.837 -3.886 1.00 0.00 C ATOM 94 CD2 LEU A 6 1.386 6.170 -1.982 1.00 0.00 C ATOM 0 H LEU A 6 -0.664 7.511 -3.286 1.00 0.00 H new ATOM 0 HA LEU A 6 0.631 5.711 -5.300 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.928 5.139 -2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -0.395 3.895 -3.843 1.00 0.00 H new ATOM 0 HG LEU A 6 1.308 4.023 -2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.284 4.839 -3.414 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.184 3.927 -4.474 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.212 5.705 -4.539 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.370 6.172 -1.513 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.293 7.039 -2.633 1.00 0.00 H new ATOM 0 HD23 LEU A 6 0.616 6.209 -1.211 1.00 0.00 H new ATOM 106 N CYS A 7 -2.601 5.788 -4.655 1.00 0.00 N ATOM 107 CA CYS A 7 -3.935 5.659 -5.308 1.00 0.00 C ATOM 108 C CYS A 7 -4.002 4.344 -6.093 1.00 0.00 C ATOM 109 O CYS A 7 -3.246 4.137 -7.020 1.00 0.00 O ATOM 110 CB CYS A 7 -4.149 6.835 -6.264 1.00 0.00 C ATOM 111 SG CYS A 7 -5.756 7.600 -5.929 1.00 0.00 S ATOM 0 H CYS A 7 -2.625 5.883 -3.640 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.713 5.662 -4.544 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.352 7.568 -6.140 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.107 6.490 -7.297 1.00 0.00 H new ATOM 116 N GLY A 8 -4.914 3.469 -5.718 1.00 0.00 N ATOM 117 CA GLY A 8 -5.085 2.145 -6.414 1.00 0.00 C ATOM 118 C GLY A 8 -3.872 1.811 -7.285 1.00 0.00 C ATOM 119 O GLY A 8 -2.856 1.373 -6.792 1.00 0.00 O ATOM 0 H GLY A 8 -5.560 3.621 -4.943 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.230 1.359 -5.673 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.983 2.170 -7.032 1.00 0.00 H new ATOM 123 N SER A 9 -3.994 2.024 -8.577 1.00 0.00 N ATOM 124 CA SER A 9 -2.880 1.743 -9.543 1.00 0.00 C ATOM 125 C SER A 9 -1.532 1.632 -8.826 1.00 0.00 C ATOM 126 O SER A 9 -0.818 0.665 -8.988 1.00 0.00 O ATOM 127 CB SER A 9 -2.814 2.874 -10.571 1.00 0.00 C ATOM 128 OG SER A 9 -3.817 2.668 -11.558 1.00 0.00 O ATOM 0 H SER A 9 -4.841 2.390 -9.012 1.00 0.00 H new ATOM 0 HA SER A 9 -3.082 0.791 -10.033 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.962 3.836 -10.081 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.829 2.901 -11.037 1.00 0.00 H new ATOM 0 HG SER A 9 -3.780 3.391 -12.218 1.00 0.00 H new ATOM 134 N ASP A 10 -1.172 2.598 -8.024 1.00 0.00 N ATOM 135 CA ASP A 10 0.129 2.497 -7.308 1.00 0.00 C ATOM 136 C ASP A 10 -0.091 1.811 -5.957 1.00 0.00 C ATOM 137 O ASP A 10 0.681 0.968 -5.546 1.00 0.00 O ATOM 138 CB ASP A 10 0.707 3.891 -7.093 1.00 0.00 C ATOM 139 CG ASP A 10 0.734 4.644 -8.424 1.00 0.00 C ATOM 140 OD1 ASP A 10 0.983 4.009 -9.436 1.00 0.00 O ATOM 141 OD2 ASP A 10 0.505 5.842 -8.410 1.00 0.00 O ATOM 0 H ASP A 10 -1.715 3.441 -7.836 1.00 0.00 H new ATOM 0 HA ASP A 10 0.829 1.911 -7.903 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.106 4.437 -6.366 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.715 3.819 -6.683 1.00 0.00 H new ATOM 146 N LEU A 11 -1.148 2.155 -5.270 1.00 0.00 N ATOM 147 CA LEU A 11 -1.424 1.508 -3.952 1.00 0.00 C ATOM 148 C LEU A 11 -1.608 0.003 -4.166 1.00 0.00 C ATOM 149 O LEU A 11 -1.310 -0.805 -3.306 1.00 0.00 O ATOM 150 CB LEU A 11 -2.713 2.089 -3.364 1.00 0.00 C ATOM 151 CG LEU A 11 -2.402 2.853 -2.076 1.00 0.00 C ATOM 152 CD1 LEU A 11 -3.594 3.741 -1.710 1.00 0.00 C ATOM 153 CD2 LEU A 11 -2.145 1.862 -0.940 1.00 0.00 C ATOM 0 H LEU A 11 -1.831 2.854 -5.563 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.593 1.690 -3.270 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.184 2.755 -4.087 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.423 1.287 -3.159 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.517 3.470 -2.228 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.373 4.286 -0.792 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -3.781 4.450 -2.517 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.478 3.120 -1.560 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.924 2.409 -0.023 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.030 1.244 -0.789 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.298 1.226 -1.197 1.00 0.00 H new ATOM 165 N VAL A 12 -2.111 -0.372 -5.309 1.00 0.00 N ATOM 166 CA VAL A 12 -2.345 -1.813 -5.598 1.00 0.00 C ATOM 167 C VAL A 12 -1.131 -2.404 -6.337 1.00 0.00 C ATOM 168 O VAL A 12 -0.553 -3.380 -5.902 1.00 0.00 O ATOM 169 CB VAL A 12 -3.625 -1.931 -6.444 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.563 -3.148 -7.369 1.00 0.00 C ATOM 171 CG2 VAL A 12 -4.826 -2.076 -5.509 1.00 0.00 C ATOM 0 H VAL A 12 -2.372 0.265 -6.062 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.471 -2.375 -4.673 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.721 -1.035 -7.057 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.480 -3.207 -7.955 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.709 -3.052 -8.040 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.455 -4.054 -6.772 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.738 -2.160 -6.099 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.705 -2.970 -4.898 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -4.892 -1.201 -4.863 1.00 0.00 H new ATOM 181 N GLU A 13 -0.739 -1.830 -7.444 1.00 0.00 N ATOM 182 CA GLU A 13 0.434 -2.381 -8.187 1.00 0.00 C ATOM 183 C GLU A 13 1.580 -2.643 -7.207 1.00 0.00 C ATOM 184 O GLU A 13 2.433 -3.476 -7.440 1.00 0.00 O ATOM 185 CB GLU A 13 0.889 -1.385 -9.254 1.00 0.00 C ATOM 186 CG GLU A 13 1.586 -0.196 -8.589 1.00 0.00 C ATOM 187 CD GLU A 13 3.086 -0.479 -8.479 1.00 0.00 C ATOM 188 OE1 GLU A 13 3.504 -1.535 -8.925 1.00 0.00 O ATOM 189 OE2 GLU A 13 3.792 0.364 -7.950 1.00 0.00 O ATOM 0 H GLU A 13 -1.176 -1.010 -7.864 1.00 0.00 H new ATOM 0 HA GLU A 13 0.147 -3.315 -8.671 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.569 -1.872 -9.953 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.031 -1.039 -9.831 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.418 0.710 -9.172 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.165 -0.021 -7.599 1.00 0.00 H new ATOM 196 N ALA A 14 1.597 -1.948 -6.105 1.00 0.00 N ATOM 197 CA ALA A 14 2.673 -2.166 -5.104 1.00 0.00 C ATOM 198 C ALA A 14 2.218 -3.272 -4.160 1.00 0.00 C ATOM 199 O ALA A 14 2.782 -4.341 -4.144 1.00 0.00 O ATOM 200 CB ALA A 14 2.921 -0.881 -4.314 1.00 0.00 C ATOM 0 H ALA A 14 0.910 -1.237 -5.855 1.00 0.00 H new ATOM 0 HA ALA A 14 3.600 -2.448 -5.603 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.711 -1.050 -3.583 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.223 -0.087 -4.997 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.006 -0.589 -3.799 1.00 0.00 H new ATOM 206 N LEU A 15 1.184 -3.026 -3.391 1.00 0.00 N ATOM 207 CA LEU A 15 0.665 -4.073 -2.463 1.00 0.00 C ATOM 208 C LEU A 15 0.772 -5.435 -3.149 1.00 0.00 C ATOM 209 O LEU A 15 0.990 -6.451 -2.518 1.00 0.00 O ATOM 210 CB LEU A 15 -0.802 -3.780 -2.142 1.00 0.00 C ATOM 211 CG LEU A 15 -0.923 -3.267 -0.708 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.107 -1.748 -0.722 1.00 0.00 C ATOM 213 CD2 LEU A 15 -2.136 -3.917 -0.039 1.00 0.00 C ATOM 0 H LEU A 15 0.677 -2.141 -3.368 1.00 0.00 H new ATOM 0 HA LEU A 15 1.245 -4.075 -1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.196 -3.039 -2.838 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.399 -4.683 -2.267 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.019 -3.519 -0.154 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.193 -1.383 0.301 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.247 -1.282 -1.203 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.012 -1.496 -1.275 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.225 -3.553 0.985 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.038 -3.662 -0.595 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.010 -5.000 -0.029 1.00 0.00 H new ATOM 225 N TYR A 16 0.647 -5.453 -4.450 1.00 0.00 N ATOM 226 CA TYR A 16 0.768 -6.732 -5.193 1.00 0.00 C ATOM 227 C TYR A 16 2.256 -7.107 -5.258 1.00 0.00 C ATOM 228 O TYR A 16 2.648 -8.193 -4.881 1.00 0.00 O ATOM 229 CB TYR A 16 0.159 -6.559 -6.605 1.00 0.00 C ATOM 230 CG TYR A 16 1.178 -6.855 -7.688 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.693 -8.149 -7.821 1.00 0.00 C ATOM 232 CD2 TYR A 16 1.609 -5.836 -8.549 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.639 -8.428 -8.814 1.00 0.00 C ATOM 234 CE2 TYR A 16 2.556 -6.115 -9.543 1.00 0.00 C ATOM 235 CZ TYR A 16 3.071 -7.412 -9.676 1.00 0.00 C ATOM 236 OH TYR A 16 4.007 -7.687 -10.652 1.00 0.00 O ATOM 0 H TYR A 16 0.466 -4.632 -5.028 1.00 0.00 H new ATOM 0 HA TYR A 16 0.225 -7.534 -4.693 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.697 -7.224 -6.717 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -0.211 -5.540 -6.721 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.360 -8.933 -7.157 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.211 -4.837 -8.446 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.036 -9.427 -8.916 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.889 -5.331 -10.207 1.00 0.00 H new ATOM 0 HH TYR A 16 4.195 -6.872 -11.163 1.00 0.00 H new ATOM 246 N LEU A 17 3.090 -6.208 -5.717 1.00 0.00 N ATOM 247 CA LEU A 17 4.548 -6.523 -5.783 1.00 0.00 C ATOM 248 C LEU A 17 5.108 -6.556 -4.360 1.00 0.00 C ATOM 249 O LEU A 17 6.045 -7.269 -4.061 1.00 0.00 O ATOM 250 CB LEU A 17 5.275 -5.449 -6.602 1.00 0.00 C ATOM 251 CG LEU A 17 6.738 -5.858 -6.811 1.00 0.00 C ATOM 252 CD1 LEU A 17 7.519 -5.679 -5.507 1.00 0.00 C ATOM 253 CD2 LEU A 17 6.800 -7.325 -7.245 1.00 0.00 C ATOM 0 H LEU A 17 2.827 -5.279 -6.046 1.00 0.00 H new ATOM 0 HA LEU A 17 4.696 -7.491 -6.262 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.783 -5.318 -7.566 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.226 -4.490 -6.086 1.00 0.00 H new ATOM 0 HG LEU A 17 7.180 -5.229 -7.583 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.558 -5.971 -5.662 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.478 -4.634 -5.199 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.078 -6.304 -4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 17 7.840 -7.617 -7.394 1.00 0.00 H new ATOM 0 HD22 LEU A 17 6.354 -7.952 -6.473 1.00 0.00 H new ATOM 0 HD23 LEU A 17 6.250 -7.452 -8.178 1.00 0.00 H new ATOM 265 N VAL A 18 4.527 -5.789 -3.482 1.00 0.00 N ATOM 266 CA VAL A 18 4.993 -5.760 -2.070 1.00 0.00 C ATOM 267 C VAL A 18 4.925 -7.168 -1.488 1.00 0.00 C ATOM 268 O VAL A 18 5.784 -7.591 -0.740 1.00 0.00 O ATOM 269 CB VAL A 18 4.079 -4.833 -1.270 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.602 -4.693 0.155 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.043 -3.458 -1.930 1.00 0.00 C ATOM 0 H VAL A 18 3.739 -5.174 -3.686 1.00 0.00 H new ATOM 0 HA VAL A 18 6.020 -5.399 -2.022 1.00 0.00 H new ATOM 0 HB VAL A 18 3.075 -5.256 -1.247 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.946 -4.031 0.720 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.626 -5.673 0.632 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.608 -4.275 0.134 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.391 -2.797 -1.359 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.050 -3.041 -1.956 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.663 -3.552 -2.947 1.00 0.00 H new ATOM 281 N CYS A 19 3.902 -7.892 -1.827 1.00 0.00 N ATOM 282 CA CYS A 19 3.756 -9.279 -1.297 1.00 0.00 C ATOM 283 C CYS A 19 3.830 -10.283 -2.449 1.00 0.00 C ATOM 284 O CYS A 19 3.348 -11.394 -2.348 1.00 0.00 O ATOM 285 CB CYS A 19 2.407 -9.410 -0.591 1.00 0.00 C ATOM 286 SG CYS A 19 2.161 -7.980 0.491 1.00 0.00 S ATOM 0 H CYS A 19 3.155 -7.586 -2.451 1.00 0.00 H new ATOM 0 HA CYS A 19 4.561 -9.484 -0.591 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.603 -9.469 -1.325 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.375 -10.331 -0.009 1.00 0.00 H new ATOM 291 N GLY A 20 4.436 -9.905 -3.541 1.00 0.00 N ATOM 292 CA GLY A 20 4.544 -10.841 -4.696 1.00 0.00 C ATOM 293 C GLY A 20 3.148 -11.310 -5.116 1.00 0.00 C ATOM 294 O GLY A 20 2.991 -12.350 -5.724 1.00 0.00 O ATOM 0 H GLY A 20 4.861 -8.989 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.038 -10.346 -5.532 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.159 -11.699 -4.424 1.00 0.00 H new ATOM 298 N GLU A 21 2.133 -10.552 -4.803 1.00 0.00 N ATOM 299 CA GLU A 21 0.751 -10.955 -5.192 1.00 0.00 C ATOM 300 C GLU A 21 0.368 -12.244 -4.461 1.00 0.00 C ATOM 301 O GLU A 21 0.130 -13.266 -5.073 1.00 0.00 O ATOM 302 CB GLU A 21 0.695 -11.193 -6.705 1.00 0.00 C ATOM 303 CG GLU A 21 -0.555 -10.529 -7.284 1.00 0.00 C ATOM 304 CD GLU A 21 -0.504 -10.590 -8.812 1.00 0.00 C ATOM 305 OE1 GLU A 21 -0.046 -11.597 -9.329 1.00 0.00 O ATOM 306 OE2 GLU A 21 -0.920 -9.631 -9.438 1.00 0.00 O ATOM 0 H GLU A 21 2.201 -9.670 -4.294 1.00 0.00 H new ATOM 0 HA GLU A 21 0.054 -10.162 -4.921 1.00 0.00 H new ATOM 0 HB2 GLU A 21 1.588 -10.787 -7.180 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.681 -12.263 -6.915 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -1.450 -11.033 -6.919 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -0.616 -9.492 -6.953 1.00 0.00 H new ATOM 313 N ARG A 22 0.304 -12.208 -3.156 1.00 0.00 N ATOM 314 CA ARG A 22 -0.065 -13.434 -2.394 1.00 0.00 C ATOM 315 C ARG A 22 -1.478 -13.272 -1.830 1.00 0.00 C ATOM 316 O ARG A 22 -1.873 -13.963 -0.912 1.00 0.00 O ATOM 317 CB ARG A 22 0.925 -13.635 -1.245 1.00 0.00 C ATOM 318 CG ARG A 22 1.778 -14.876 -1.515 1.00 0.00 C ATOM 319 CD ARG A 22 1.232 -16.058 -0.711 1.00 0.00 C ATOM 320 NE ARG A 22 1.998 -16.193 0.560 1.00 0.00 N ATOM 321 CZ ARG A 22 2.393 -17.370 0.963 1.00 0.00 C ATOM 322 NH1 ARG A 22 3.196 -18.080 0.218 1.00 0.00 N ATOM 323 NH2 ARG A 22 1.986 -17.838 2.111 1.00 0.00 N ATOM 0 H ARG A 22 0.491 -11.383 -2.587 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.034 -14.300 -3.055 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.563 -12.757 -1.144 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.387 -13.748 -0.304 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.769 -15.112 -2.579 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.815 -14.684 -1.240 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.174 -15.907 -0.496 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.311 -16.975 -1.294 1.00 0.00 H new ATOM 0 HE ARG A 22 2.214 -15.365 1.115 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.515 -17.715 -0.679 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.504 -19.000 0.533 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.359 -17.284 2.694 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.295 -18.758 2.425 1.00 0.00 H new ATOM 337 N GLY A 23 -2.240 -12.362 -2.372 1.00 0.00 N ATOM 338 CA GLY A 23 -3.626 -12.150 -1.867 1.00 0.00 C ATOM 339 C GLY A 23 -3.593 -11.168 -0.695 1.00 0.00 C ATOM 340 O GLY A 23 -3.386 -11.549 0.440 1.00 0.00 O ATOM 0 H GLY A 23 -1.962 -11.755 -3.144 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.260 -11.762 -2.664 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.059 -13.099 -1.549 1.00 0.00 H new ATOM 344 N PHE A 24 -3.794 -9.906 -0.960 1.00 0.00 N ATOM 345 CA PHE A 24 -3.770 -8.906 0.144 1.00 0.00 C ATOM 346 C PHE A 24 -5.201 -8.524 0.524 1.00 0.00 C ATOM 347 O PHE A 24 -6.141 -8.806 -0.194 1.00 0.00 O ATOM 348 CB PHE A 24 -3.015 -7.654 -0.310 1.00 0.00 C ATOM 349 CG PHE A 24 -3.394 -7.314 -1.734 1.00 0.00 C ATOM 350 CD1 PHE A 24 -4.735 -7.074 -2.068 1.00 0.00 C ATOM 351 CD2 PHE A 24 -2.404 -7.238 -2.723 1.00 0.00 C ATOM 352 CE1 PHE A 24 -5.083 -6.758 -3.389 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.752 -6.923 -4.044 1.00 0.00 C ATOM 354 CZ PHE A 24 -4.091 -6.683 -4.376 1.00 0.00 C ATOM 0 H PHE A 24 -3.973 -9.526 -1.889 1.00 0.00 H new ATOM 0 HA PHE A 24 -3.267 -9.340 1.008 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -3.251 -6.818 0.348 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.940 -7.821 -0.240 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -5.500 -7.133 -1.308 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.371 -7.422 -2.467 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.115 -6.572 -3.646 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.988 -6.865 -4.805 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.359 -6.440 -5.393 1.00 0.00 H new ATOM 364 N PHE A 25 -5.374 -7.875 1.643 1.00 0.00 N ATOM 365 CA PHE A 25 -6.743 -7.465 2.063 1.00 0.00 C ATOM 366 C PHE A 25 -6.910 -5.965 1.808 1.00 0.00 C ATOM 367 O PHE A 25 -7.595 -5.268 2.529 1.00 0.00 O ATOM 368 CB PHE A 25 -6.936 -7.764 3.553 1.00 0.00 C ATOM 369 CG PHE A 25 -8.236 -8.506 3.748 1.00 0.00 C ATOM 370 CD1 PHE A 25 -9.443 -7.921 3.345 1.00 0.00 C ATOM 371 CD2 PHE A 25 -8.237 -9.782 4.331 1.00 0.00 C ATOM 372 CE1 PHE A 25 -10.650 -8.609 3.523 1.00 0.00 C ATOM 373 CE2 PHE A 25 -9.445 -10.471 4.508 1.00 0.00 C ATOM 374 CZ PHE A 25 -10.652 -9.885 4.103 1.00 0.00 C ATOM 0 H PHE A 25 -4.626 -7.611 2.284 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.488 -8.020 1.492 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -6.104 -8.360 3.927 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.945 -6.836 4.124 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.443 -6.938 2.897 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -7.307 -10.234 4.643 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.580 -8.156 3.213 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -9.446 -11.453 4.956 1.00 0.00 H new ATOM 0 HZ PHE A 25 -11.583 -10.416 4.238 1.00 0.00 H new ATOM 384 N TYR A 26 -6.276 -5.468 0.782 1.00 0.00 N ATOM 385 CA TYR A 26 -6.374 -4.018 0.458 1.00 0.00 C ATOM 386 C TYR A 26 -7.811 -3.680 0.037 1.00 0.00 C ATOM 387 O TYR A 26 -8.194 -3.855 -1.102 1.00 0.00 O ATOM 388 CB TYR A 26 -5.377 -3.706 -0.675 1.00 0.00 C ATOM 389 CG TYR A 26 -5.899 -2.616 -1.584 1.00 0.00 C ATOM 390 CD1 TYR A 26 -5.789 -1.272 -1.201 1.00 0.00 C ATOM 391 CD2 TYR A 26 -6.487 -2.950 -2.810 1.00 0.00 C ATOM 392 CE1 TYR A 26 -6.267 -0.263 -2.047 1.00 0.00 C ATOM 393 CE2 TYR A 26 -6.965 -1.942 -3.656 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.856 -0.598 -3.274 1.00 0.00 C ATOM 395 OH TYR A 26 -7.326 0.396 -4.109 1.00 0.00 O ATOM 0 H TYR A 26 -5.689 -6.010 0.149 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.128 -3.411 1.330 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.422 -3.399 -0.248 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.191 -4.609 -1.257 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.336 -1.015 -0.255 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.572 -3.986 -3.103 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -6.182 0.773 -1.754 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.417 -2.200 -4.602 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.703 -0.008 -4.918 1.00 0.00 H new ATOM 405 N THR A 27 -8.602 -3.191 0.954 1.00 0.00 N ATOM 406 CA THR A 27 -10.009 -2.832 0.616 1.00 0.00 C ATOM 407 C THR A 27 -10.503 -1.756 1.587 1.00 0.00 C ATOM 408 O THR A 27 -9.718 -1.064 2.205 1.00 0.00 O ATOM 409 CB THR A 27 -10.896 -4.074 0.727 1.00 0.00 C ATOM 410 OG1 THR A 27 -10.088 -5.206 1.018 1.00 0.00 O ATOM 411 CG2 THR A 27 -11.630 -4.294 -0.597 1.00 0.00 C ATOM 0 H THR A 27 -8.334 -3.025 1.924 1.00 0.00 H new ATOM 0 HA THR A 27 -10.054 -2.450 -0.404 1.00 0.00 H new ATOM 0 HB THR A 27 -11.624 -3.934 1.526 1.00 0.00 H new ATOM 0 HG1 THR A 27 -10.655 -6.002 1.091 1.00 0.00 H new ATOM 0 HG21 THR A 27 -12.262 -5.178 -0.520 1.00 0.00 H new ATOM 0 HG22 THR A 27 -12.248 -3.424 -0.819 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.903 -4.436 -1.397 1.00 0.00 H new ATOM 419 N ASP A 28 -11.795 -1.604 1.726 1.00 0.00 N ATOM 420 CA ASP A 28 -12.325 -0.564 2.653 1.00 0.00 C ATOM 421 C ASP A 28 -11.529 0.730 2.452 1.00 0.00 C ATOM 422 O ASP A 28 -11.206 1.097 1.340 1.00 0.00 O ATOM 423 CB ASP A 28 -12.178 -1.050 4.099 1.00 0.00 C ATOM 424 CG ASP A 28 -12.662 -2.497 4.210 1.00 0.00 C ATOM 425 OD1 ASP A 28 -12.210 -3.313 3.424 1.00 0.00 O ATOM 426 OD2 ASP A 28 -13.473 -2.765 5.080 1.00 0.00 O ATOM 0 H ASP A 28 -12.503 -2.154 1.239 1.00 0.00 H new ATOM 0 HA ASP A 28 -13.379 -0.379 2.446 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.136 -0.980 4.412 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -12.755 -0.411 4.768 1.00 0.00 H new ATOM 431 N LYS A 29 -11.186 1.417 3.510 1.00 0.00 N ATOM 432 CA LYS A 29 -10.390 2.665 3.353 1.00 0.00 C ATOM 433 C LYS A 29 -9.808 3.073 4.691 1.00 0.00 C ATOM 434 O LYS A 29 -9.889 4.217 5.095 1.00 0.00 O ATOM 435 CB LYS A 29 -11.244 3.814 2.835 1.00 0.00 C ATOM 436 CG LYS A 29 -12.727 3.534 3.093 1.00 0.00 C ATOM 437 CD LYS A 29 -12.986 3.530 4.602 1.00 0.00 C ATOM 438 CE LYS A 29 -14.490 3.625 4.867 1.00 0.00 C ATOM 439 NZ LYS A 29 -14.719 3.911 6.311 1.00 0.00 N ATOM 0 H LYS A 29 -11.422 1.168 4.470 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.599 2.459 2.632 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -10.952 4.743 3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.073 3.950 1.767 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -13.342 4.293 2.609 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.008 2.573 2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -12.585 2.619 5.047 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.471 4.368 5.072 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -14.930 4.412 4.254 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -14.980 2.692 4.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -15.741 3.976 6.494 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -14.312 3.145 6.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -14.264 4.812 6.563 1.00 0.00 H new ATOM 453 N GLY A 30 -9.187 2.165 5.370 1.00 0.00 N ATOM 454 CA GLY A 30 -8.563 2.522 6.662 1.00 0.00 C ATOM 455 C GLY A 30 -7.129 2.940 6.371 1.00 0.00 C ATOM 456 O GLY A 30 -6.252 2.816 7.203 1.00 0.00 O ATOM 0 H GLY A 30 -9.083 1.190 5.088 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -9.110 3.334 7.142 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -8.585 1.674 7.347 1.00 0.00 H new ATOM 460 N ILE A 31 -6.876 3.417 5.175 1.00 0.00 N ATOM 461 CA ILE A 31 -5.483 3.817 4.831 1.00 0.00 C ATOM 462 C ILE A 31 -5.388 4.165 3.342 1.00 0.00 C ATOM 463 O ILE A 31 -4.566 4.964 2.937 1.00 0.00 O ATOM 464 CB ILE A 31 -4.555 2.641 5.139 1.00 0.00 C ATOM 465 CG1 ILE A 31 -3.186 2.865 4.460 1.00 0.00 C ATOM 466 CG2 ILE A 31 -5.213 1.346 4.641 1.00 0.00 C ATOM 467 CD1 ILE A 31 -3.078 2.069 3.151 1.00 0.00 C ATOM 0 H ILE A 31 -7.566 3.544 4.435 1.00 0.00 H new ATOM 0 HA ILE A 31 -5.195 4.692 5.414 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.389 2.562 6.213 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.048 3.927 4.255 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.387 2.565 5.138 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.560 0.500 4.855 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -6.168 1.205 5.148 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -5.379 1.413 3.566 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.104 2.247 2.696 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.191 1.006 3.361 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -3.862 2.389 2.465 1.00 0.00 H new ATOM 479 N VAL A 32 -6.215 3.576 2.523 1.00 0.00 N ATOM 480 CA VAL A 32 -6.157 3.881 1.067 1.00 0.00 C ATOM 481 C VAL A 32 -6.786 5.248 0.827 1.00 0.00 C ATOM 482 O VAL A 32 -6.526 5.900 -0.165 1.00 0.00 O ATOM 483 CB VAL A 32 -6.925 2.809 0.289 1.00 0.00 C ATOM 484 CG1 VAL A 32 -6.524 1.426 0.804 1.00 0.00 C ATOM 485 CG2 VAL A 32 -8.429 3.009 0.488 1.00 0.00 C ATOM 0 H VAL A 32 -6.926 2.899 2.798 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.121 3.890 0.728 1.00 0.00 H new ATOM 0 HB VAL A 32 -6.687 2.889 -0.772 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.069 0.660 0.252 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -5.453 1.282 0.663 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -6.764 1.349 1.864 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -8.974 2.245 -0.066 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.670 2.929 1.548 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -8.716 3.996 0.124 1.00 0.00 H new ATOM 495 N GLU A 33 -7.608 5.691 1.736 1.00 0.00 N ATOM 496 CA GLU A 33 -8.249 7.019 1.566 1.00 0.00 C ATOM 497 C GLU A 33 -7.257 8.108 1.975 1.00 0.00 C ATOM 498 O GLU A 33 -7.493 9.283 1.774 1.00 0.00 O ATOM 499 CB GLU A 33 -9.500 7.107 2.442 1.00 0.00 C ATOM 500 CG GLU A 33 -10.745 7.019 1.557 1.00 0.00 C ATOM 501 CD GLU A 33 -11.971 7.478 2.349 1.00 0.00 C ATOM 502 OE1 GLU A 33 -11.889 7.512 3.565 1.00 0.00 O ATOM 503 OE2 GLU A 33 -12.973 7.787 1.723 1.00 0.00 O ATOM 0 H GLU A 33 -7.862 5.190 2.587 1.00 0.00 H new ATOM 0 HA GLU A 33 -8.536 7.155 0.523 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.503 6.300 3.174 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -9.502 8.043 3.000 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -10.618 7.641 0.671 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -10.886 5.995 1.211 1.00 0.00 H new ATOM 510 N GLN A 34 -6.146 7.728 2.549 1.00 0.00 N ATOM 511 CA GLN A 34 -5.143 8.745 2.969 1.00 0.00 C ATOM 512 C GLN A 34 -3.837 8.527 2.204 1.00 0.00 C ATOM 513 O GLN A 34 -2.967 9.375 2.193 1.00 0.00 O ATOM 514 CB GLN A 34 -4.882 8.615 4.470 1.00 0.00 C ATOM 515 CG GLN A 34 -6.080 9.167 5.245 1.00 0.00 C ATOM 516 CD GLN A 34 -6.175 8.470 6.602 1.00 0.00 C ATOM 517 OE1 GLN A 34 -5.861 9.052 7.621 1.00 0.00 O ATOM 518 NE2 GLN A 34 -6.598 7.237 6.658 1.00 0.00 N ATOM 0 H GLN A 34 -5.892 6.760 2.744 1.00 0.00 H new ATOM 0 HA GLN A 34 -5.527 9.741 2.751 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.716 7.570 4.732 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.977 9.159 4.741 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -5.972 10.243 5.384 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -6.997 9.009 4.678 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.862 6.749 5.802 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -6.665 6.761 7.558 1.00 0.00 H new ATOM 527 N CYS A 35 -3.688 7.398 1.565 1.00 0.00 N ATOM 528 CA CYS A 35 -2.432 7.137 0.807 1.00 0.00 C ATOM 529 C CYS A 35 -2.513 7.794 -0.571 1.00 0.00 C ATOM 530 O CYS A 35 -1.508 8.072 -1.195 1.00 0.00 O ATOM 531 CB CYS A 35 -2.236 5.629 0.644 1.00 0.00 C ATOM 532 SG CYS A 35 -0.588 5.171 1.233 1.00 0.00 S ATOM 0 H CYS A 35 -4.379 6.648 1.535 1.00 0.00 H new ATOM 0 HA CYS A 35 -1.588 7.556 1.356 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.998 5.089 1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.352 5.347 -0.402 1.00 0.00 H new ATOM 537 N CYS A 36 -3.700 8.048 -1.053 1.00 0.00 N ATOM 538 CA CYS A 36 -3.833 8.690 -2.391 1.00 0.00 C ATOM 539 C CYS A 36 -3.813 10.211 -2.227 1.00 0.00 C ATOM 540 O CYS A 36 -3.678 10.947 -3.183 1.00 0.00 O ATOM 541 CB CYS A 36 -5.153 8.262 -3.037 1.00 0.00 C ATOM 542 SG CYS A 36 -5.339 9.094 -4.634 1.00 0.00 S ATOM 0 H CYS A 36 -4.579 7.840 -0.580 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.004 8.381 -3.027 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.170 7.181 -3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.989 8.514 -2.384 1.00 0.00 H new ATOM 547 N THR A 37 -3.945 10.685 -1.018 1.00 0.00 N ATOM 548 CA THR A 37 -3.931 12.156 -0.787 1.00 0.00 C ATOM 549 C THR A 37 -2.716 12.520 0.067 1.00 0.00 C ATOM 550 O THR A 37 -2.261 13.647 0.072 1.00 0.00 O ATOM 551 CB THR A 37 -5.210 12.567 -0.053 1.00 0.00 C ATOM 552 OG1 THR A 37 -5.170 13.960 0.221 1.00 0.00 O ATOM 553 CG2 THR A 37 -5.318 11.789 1.259 1.00 0.00 C ATOM 0 H THR A 37 -4.062 10.116 -0.180 1.00 0.00 H new ATOM 0 HA THR A 37 -3.877 12.677 -1.743 1.00 0.00 H new ATOM 0 HB THR A 37 -6.076 12.345 -0.677 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.989 14.225 0.690 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.229 12.082 1.782 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.349 10.720 1.047 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.453 12.010 1.885 1.00 0.00 H new ATOM 561 N SER A 38 -2.188 11.571 0.792 1.00 0.00 N ATOM 562 CA SER A 38 -1.004 11.856 1.649 1.00 0.00 C ATOM 563 C SER A 38 0.057 10.775 1.434 1.00 0.00 C ATOM 564 O SER A 38 -0.151 9.820 0.712 1.00 0.00 O ATOM 565 CB SER A 38 -1.434 11.860 3.116 1.00 0.00 C ATOM 566 OG SER A 38 -2.106 13.079 3.404 1.00 0.00 O ATOM 0 H SER A 38 -2.527 10.610 0.827 1.00 0.00 H new ATOM 0 HA SER A 38 -0.588 12.828 1.384 1.00 0.00 H new ATOM 0 HB2 SER A 38 -2.090 11.013 3.317 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.563 11.749 3.763 1.00 0.00 H new ATOM 0 HG SER A 38 -2.385 13.085 4.343 1.00 0.00 H new ATOM 572 N ILE A 39 1.194 10.916 2.060 1.00 0.00 N ATOM 573 CA ILE A 39 2.269 9.897 1.899 1.00 0.00 C ATOM 574 C ILE A 39 2.260 8.968 3.114 1.00 0.00 C ATOM 575 O ILE A 39 2.427 9.398 4.237 1.00 0.00 O ATOM 576 CB ILE A 39 3.628 10.595 1.794 1.00 0.00 C ATOM 577 CG1 ILE A 39 3.457 11.939 1.078 1.00 0.00 C ATOM 578 CG2 ILE A 39 4.593 9.714 0.999 1.00 0.00 C ATOM 579 CD1 ILE A 39 2.880 11.706 -0.319 1.00 0.00 C ATOM 0 H ILE A 39 1.425 11.695 2.677 1.00 0.00 H new ATOM 0 HA ILE A 39 2.095 9.318 0.992 1.00 0.00 H new ATOM 0 HB ILE A 39 4.029 10.763 2.794 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.795 12.587 1.652 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.418 12.449 1.005 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.561 10.210 0.924 1.00 0.00 H new ATOM 0 HG22 ILE A 39 4.714 8.757 1.507 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.193 9.546 -0.001 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.759 12.663 -0.827 1.00 0.00 H new ATOM 0 HD12 ILE A 39 3.559 11.074 -0.892 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.911 11.215 -0.235 1.00 0.00 H new ATOM 591 N CYS A 40 2.055 7.699 2.901 1.00 0.00 N ATOM 592 CA CYS A 40 2.019 6.748 4.047 1.00 0.00 C ATOM 593 C CYS A 40 3.446 6.304 4.404 1.00 0.00 C ATOM 594 O CYS A 40 4.302 7.119 4.687 1.00 0.00 O ATOM 595 CB CYS A 40 1.167 5.535 3.662 1.00 0.00 C ATOM 596 SG CYS A 40 -0.426 6.096 3.021 1.00 0.00 S ATOM 0 H CYS A 40 1.911 7.279 1.983 1.00 0.00 H new ATOM 0 HA CYS A 40 1.581 7.237 4.917 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.684 4.938 2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.016 4.893 4.530 1.00 0.00 H new ATOM 601 N SER A 41 3.710 5.022 4.398 1.00 0.00 N ATOM 602 CA SER A 41 5.067 4.533 4.736 1.00 0.00 C ATOM 603 C SER A 41 5.205 3.114 4.193 1.00 0.00 C ATOM 604 O SER A 41 4.756 2.167 4.804 1.00 0.00 O ATOM 605 CB SER A 41 5.252 4.527 6.255 1.00 0.00 C ATOM 606 OG SER A 41 4.217 3.756 6.853 1.00 0.00 O ATOM 0 H SER A 41 3.034 4.293 4.171 1.00 0.00 H new ATOM 0 HA SER A 41 5.824 5.182 4.297 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.226 4.111 6.512 1.00 0.00 H new ATOM 0 HB3 SER A 41 5.230 5.547 6.639 1.00 0.00 H new ATOM 0 HG SER A 41 4.025 4.105 7.748 1.00 0.00 H new ATOM 612 N LEU A 42 5.800 2.984 3.036 1.00 0.00 N ATOM 613 CA LEU A 42 5.983 1.644 2.383 1.00 0.00 C ATOM 614 C LEU A 42 5.988 0.520 3.427 1.00 0.00 C ATOM 615 O LEU A 42 5.382 -0.517 3.237 1.00 0.00 O ATOM 616 CB LEU A 42 7.313 1.643 1.626 1.00 0.00 C ATOM 617 CG LEU A 42 7.659 0.219 1.188 1.00 0.00 C ATOM 618 CD1 LEU A 42 8.100 0.228 -0.275 1.00 0.00 C ATOM 619 CD2 LEU A 42 8.798 -0.317 2.058 1.00 0.00 C ATOM 0 H LEU A 42 6.177 3.766 2.501 1.00 0.00 H new ATOM 0 HA LEU A 42 5.154 1.468 1.697 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.247 2.295 0.755 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.104 2.040 2.262 1.00 0.00 H new ATOM 0 HG LEU A 42 6.782 -0.419 1.299 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.347 -0.787 -0.587 1.00 0.00 H new ATOM 0 HD12 LEU A 42 7.291 0.612 -0.896 1.00 0.00 H new ATOM 0 HD13 LEU A 42 8.977 0.865 -0.387 1.00 0.00 H new ATOM 0 HD21 LEU A 42 9.046 -1.332 1.748 1.00 0.00 H new ATOM 0 HD22 LEU A 42 9.674 0.322 1.945 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.486 -0.323 3.102 1.00 0.00 H new ATOM 631 N TYR A 43 6.656 0.719 4.528 1.00 0.00 N ATOM 632 CA TYR A 43 6.689 -0.335 5.583 1.00 0.00 C ATOM 633 C TYR A 43 5.258 -0.601 6.077 1.00 0.00 C ATOM 634 O TYR A 43 4.799 -1.726 6.103 1.00 0.00 O ATOM 635 CB TYR A 43 7.599 0.148 6.735 1.00 0.00 C ATOM 636 CG TYR A 43 6.968 -0.123 8.087 1.00 0.00 C ATOM 637 CD1 TYR A 43 7.125 -1.375 8.696 1.00 0.00 C ATOM 638 CD2 TYR A 43 6.226 0.880 8.726 1.00 0.00 C ATOM 639 CE1 TYR A 43 6.539 -1.624 9.945 1.00 0.00 C ATOM 640 CE2 TYR A 43 5.642 0.631 9.975 1.00 0.00 C ATOM 641 CZ TYR A 43 5.798 -0.622 10.584 1.00 0.00 C ATOM 642 OH TYR A 43 5.220 -0.870 11.812 1.00 0.00 O ATOM 0 H TYR A 43 7.181 1.566 4.745 1.00 0.00 H new ATOM 0 HA TYR A 43 7.091 -1.268 5.187 1.00 0.00 H new ATOM 0 HB2 TYR A 43 8.564 -0.355 6.674 1.00 0.00 H new ATOM 0 HB3 TYR A 43 7.789 1.216 6.628 1.00 0.00 H new ATOM 0 HD1 TYR A 43 7.697 -2.148 8.204 1.00 0.00 H new ATOM 0 HD2 TYR A 43 6.104 1.845 8.256 1.00 0.00 H new ATOM 0 HE1 TYR A 43 6.659 -2.589 10.415 1.00 0.00 H new ATOM 0 HE2 TYR A 43 5.072 1.404 10.468 1.00 0.00 H new ATOM 0 HH TYR A 43 4.743 -0.070 12.116 1.00 0.00 H new ATOM 652 N GLN A 44 4.556 0.428 6.473 1.00 0.00 N ATOM 653 CA GLN A 44 3.162 0.237 6.970 1.00 0.00 C ATOM 654 C GLN A 44 2.309 -0.413 5.877 1.00 0.00 C ATOM 655 O GLN A 44 1.398 -1.168 6.152 1.00 0.00 O ATOM 656 CB GLN A 44 2.563 1.596 7.341 1.00 0.00 C ATOM 657 CG GLN A 44 1.214 1.390 8.033 1.00 0.00 C ATOM 658 CD GLN A 44 0.746 2.709 8.651 1.00 0.00 C ATOM 659 OE1 GLN A 44 1.341 3.198 9.592 1.00 0.00 O ATOM 660 NE2 GLN A 44 -0.304 3.308 8.161 1.00 0.00 N ATOM 0 H GLN A 44 4.888 1.392 6.474 1.00 0.00 H new ATOM 0 HA GLN A 44 3.177 -0.408 7.848 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.242 2.137 8.000 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.435 2.205 6.446 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.477 1.032 7.315 1.00 0.00 H new ATOM 0 HG3 GLN A 44 1.303 0.626 8.806 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -0.803 2.898 7.372 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -0.626 4.187 8.567 1.00 0.00 H new ATOM 669 N LEU A 45 2.597 -0.126 4.638 1.00 0.00 N ATOM 670 CA LEU A 45 1.804 -0.726 3.526 1.00 0.00 C ATOM 671 C LEU A 45 2.092 -2.231 3.458 1.00 0.00 C ATOM 672 O LEU A 45 1.212 -3.036 3.222 1.00 0.00 O ATOM 673 CB LEU A 45 2.207 -0.050 2.208 1.00 0.00 C ATOM 674 CG LEU A 45 1.832 -0.937 1.020 1.00 0.00 C ATOM 675 CD1 LEU A 45 1.489 -0.058 -0.184 1.00 0.00 C ATOM 676 CD2 LEU A 45 3.017 -1.840 0.672 1.00 0.00 C ATOM 0 H LEU A 45 3.348 0.499 4.346 1.00 0.00 H new ATOM 0 HA LEU A 45 0.738 -0.575 3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.710 0.916 2.120 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.280 0.142 2.203 1.00 0.00 H new ATOM 0 HG LEU A 45 0.968 -1.550 1.278 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.222 -0.690 -1.031 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.648 0.589 0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.352 0.554 -0.446 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.755 -2.475 -0.175 1.00 0.00 H new ATOM 0 HD22 LEU A 45 3.879 -1.225 0.411 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.263 -2.464 1.531 1.00 0.00 H new ATOM 688 N GLU A 46 3.321 -2.613 3.666 1.00 0.00 N ATOM 689 CA GLU A 46 3.680 -4.058 3.614 1.00 0.00 C ATOM 690 C GLU A 46 2.787 -4.851 4.570 1.00 0.00 C ATOM 691 O GLU A 46 2.683 -6.059 4.477 1.00 0.00 O ATOM 692 CB GLU A 46 5.143 -4.230 4.033 1.00 0.00 C ATOM 693 CG GLU A 46 6.061 -3.693 2.933 1.00 0.00 C ATOM 694 CD GLU A 46 6.829 -4.854 2.300 1.00 0.00 C ATOM 695 OE1 GLU A 46 6.977 -5.868 2.961 1.00 0.00 O ATOM 696 OE2 GLU A 46 7.255 -4.709 1.167 1.00 0.00 O ATOM 0 H GLU A 46 4.097 -1.983 3.871 1.00 0.00 H new ATOM 0 HA GLU A 46 3.538 -4.427 2.598 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.329 -3.699 4.967 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.357 -5.283 4.217 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.474 -3.175 2.175 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.758 -2.965 3.349 1.00 0.00 H new ATOM 703 N ASN A 47 2.154 -4.191 5.497 1.00 0.00 N ATOM 704 CA ASN A 47 1.284 -4.921 6.463 1.00 0.00 C ATOM 705 C ASN A 47 -0.160 -4.977 5.952 1.00 0.00 C ATOM 706 O ASN A 47 -1.095 -4.785 6.705 1.00 0.00 O ATOM 707 CB ASN A 47 1.314 -4.211 7.818 1.00 0.00 C ATOM 708 CG ASN A 47 0.826 -5.170 8.905 1.00 0.00 C ATOM 709 OD1 ASN A 47 0.541 -6.319 8.632 1.00 0.00 O ATOM 710 ND2 ASN A 47 0.717 -4.747 10.134 1.00 0.00 N ATOM 0 H ASN A 47 2.200 -3.181 5.629 1.00 0.00 H new ATOM 0 HA ASN A 47 1.660 -5.939 6.569 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.326 -3.874 8.042 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.682 -3.324 7.790 1.00 0.00 H new ATOM 0 HD21 ASN A 47 0.393 -5.381 10.865 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.956 -3.783 10.364 1.00 0.00 H new ATOM 717 N TYR A 48 -0.362 -5.246 4.688 1.00 0.00 N ATOM 718 CA TYR A 48 -1.755 -5.320 4.165 1.00 0.00 C ATOM 719 C TYR A 48 -1.908 -6.576 3.306 1.00 0.00 C ATOM 720 O TYR A 48 -2.599 -6.575 2.308 1.00 0.00 O ATOM 721 CB TYR A 48 -2.051 -4.082 3.319 1.00 0.00 C ATOM 722 CG TYR A 48 -2.177 -2.878 4.220 1.00 0.00 C ATOM 723 CD1 TYR A 48 -3.128 -2.870 5.249 1.00 0.00 C ATOM 724 CD2 TYR A 48 -1.341 -1.771 4.029 1.00 0.00 C ATOM 725 CE1 TYR A 48 -3.243 -1.752 6.087 1.00 0.00 C ATOM 726 CE2 TYR A 48 -1.455 -0.654 4.867 1.00 0.00 C ATOM 727 CZ TYR A 48 -2.406 -0.644 5.897 1.00 0.00 C ATOM 728 OH TYR A 48 -2.519 0.455 6.722 1.00 0.00 O ATOM 0 H TYR A 48 0.373 -5.416 4.001 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.455 -5.362 4.999 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.253 -3.925 2.593 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.972 -4.226 2.754 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.772 -3.724 5.396 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -0.608 -1.778 3.236 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -3.977 -1.745 6.879 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.810 0.200 4.719 1.00 0.00 H new ATOM 0 HH TYR A 48 -1.728 1.024 6.619 1.00 0.00 H new ATOM 738 N CYS A 49 -1.268 -7.648 3.684 1.00 0.00 N ATOM 739 CA CYS A 49 -1.381 -8.899 2.884 1.00 0.00 C ATOM 740 C CYS A 49 -0.913 -10.094 3.715 1.00 0.00 C ATOM 741 O CYS A 49 -0.678 -9.984 4.901 1.00 0.00 O ATOM 742 CB CYS A 49 -0.512 -8.776 1.633 1.00 0.00 C ATOM 743 SG CYS A 49 1.231 -8.743 2.113 1.00 0.00 S ATOM 0 H CYS A 49 -0.673 -7.712 4.510 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.422 -9.051 2.597 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.700 -9.614 0.962 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.768 -7.868 1.087 1.00 0.00 H new ATOM 748 N ASN A 50 -0.780 -11.238 3.098 1.00 0.00 N ATOM 749 CA ASN A 50 -0.330 -12.444 3.849 1.00 0.00 C ATOM 750 C ASN A 50 0.599 -13.277 2.966 1.00 0.00 C ATOM 751 O ASN A 50 0.842 -12.866 1.843 1.00 0.00 O ATOM 752 CB ASN A 50 -1.548 -13.284 4.240 1.00 0.00 C ATOM 753 CG ASN A 50 -1.879 -13.047 5.713 1.00 0.00 C ATOM 754 OD1 ASN A 50 -2.250 -11.956 6.097 1.00 0.00 O ATOM 755 ND2 ASN A 50 -1.759 -14.030 6.562 1.00 0.00 N ATOM 756 OXT ASN A 50 1.052 -14.312 3.425 1.00 0.00 O ATOM 0 H ASN A 50 -0.964 -11.389 2.106 1.00 0.00 H new ATOM 0 HA ASN A 50 0.203 -12.134 4.748 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -2.402 -13.018 3.617 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.345 -14.341 4.067 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.977 -13.882 7.547 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -1.448 -14.946 6.240 1.00 0.00 H new