USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 375 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 43 ASN : amide:sc= 0.771 K(o=1.6,f=-7.3!) USER MOD Set 1.2: A 46 LYS NZ :NH3+ -175:sc= 0.876 (180deg=0) USER MOD Single : A 1 LEU N :NH3+ -135:sc= 0.0326 (180deg=-0.238) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.0094 X(o=-0.0094,f=0) USER MOD Single : A 17 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0401) USER MOD Single : A 25 MET CE :methyl 178:sc= 0 (180deg=-0.00533) USER MOD Single : A 26 SER OG : rot 3:sc= 1.04 USER MOD Single : A 27 GLN : amide:sc= 0.213 X(o=0.21,f=-0.051) USER MOD Single : A 29 THR OG1 : rot 179:sc= 0.968 USER MOD Single : A 30 ASN : amide:sc= -0.126 X(o=-0.13,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl -171:sc=-0.00204 (180deg=-0.11) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 ASN : amide:sc= -0.175 K(o=-0.17,f=-1.3) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -35.489 -2.453 -4.114 1.00 0.00 N ATOM 2 CA LEU A 1 -35.340 -2.446 -2.646 1.00 0.00 C ATOM 3 C LEU A 1 -34.307 -1.406 -2.210 1.00 0.00 C ATOM 4 O LEU A 1 -33.598 -0.857 -3.053 1.00 0.00 O ATOM 5 CB LEU A 1 -34.944 -3.837 -2.122 1.00 0.00 C ATOM 6 CG LEU A 1 -35.898 -4.972 -2.534 1.00 0.00 C ATOM 7 CD1 LEU A 1 -35.370 -6.297 -1.972 1.00 0.00 C ATOM 8 CD2 LEU A 1 -37.326 -4.740 -2.024 1.00 0.00 C ATOM 0 H1 LEU A 1 -36.499 -2.481 -4.360 1.00 0.00 H new ATOM 0 H2 LEU A 1 -35.059 -1.593 -4.511 1.00 0.00 H new ATOM 0 H3 LEU A 1 -35.014 -3.290 -4.507 1.00 0.00 H new ATOM 0 HA LEU A 1 -36.306 -2.180 -2.217 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -33.942 -4.074 -2.480 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -34.893 -3.800 -1.034 1.00 0.00 H new ATOM 0 HG LEU A 1 -35.936 -5.000 -3.623 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -36.040 -7.107 -2.259 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -34.375 -6.491 -2.372 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -35.319 -6.237 -0.885 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -37.964 -5.566 -2.339 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -37.319 -4.682 -0.936 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -37.712 -3.807 -2.435 1.00 0.00 H new ATOM 21 N GLU A 2 -34.208 -1.151 -0.898 1.00 0.00 N ATOM 22 CA GLU A 2 -33.205 -0.269 -0.315 1.00 0.00 C ATOM 23 C GLU A 2 -31.883 -1.041 -0.214 1.00 0.00 C ATOM 24 O GLU A 2 -31.399 -1.337 0.876 1.00 0.00 O ATOM 25 CB GLU A 2 -33.736 0.246 1.034 1.00 0.00 C ATOM 26 CG GLU A 2 -33.086 1.552 1.509 1.00 0.00 C ATOM 27 CD GLU A 2 -31.646 1.383 1.988 1.00 0.00 C ATOM 28 OE1 GLU A 2 -31.435 1.110 3.166 1.00 0.00 O ATOM 29 OE2 GLU A 2 -30.674 1.563 1.048 1.00 0.00 O ATOM 0 H GLU A 2 -34.836 -1.562 -0.207 1.00 0.00 H new ATOM 0 HA GLU A 2 -33.010 0.609 -0.931 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -34.812 0.397 0.954 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -33.577 -0.522 1.791 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -33.106 2.275 0.693 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -33.682 1.970 2.320 1.00 0.00 H new ATOM 37 N GLU A 3 -31.320 -1.377 -1.381 1.00 0.00 N ATOM 38 CA GLU A 3 -30.127 -2.196 -1.549 1.00 0.00 C ATOM 39 C GLU A 3 -28.823 -1.445 -1.781 1.00 0.00 C ATOM 40 O GLU A 3 -27.784 -2.015 -2.107 1.00 0.00 O ATOM 41 CB GLU A 3 -30.403 -3.245 -2.616 1.00 0.00 C ATOM 42 CG GLU A 3 -30.436 -2.540 -3.965 1.00 0.00 C ATOM 43 CD GLU A 3 -30.766 -3.501 -5.100 1.00 0.00 C ATOM 44 OE1 GLU A 3 -31.924 -3.567 -5.508 1.00 0.00 O ATOM 45 OE2 GLU A 3 -29.725 -4.238 -5.583 1.00 0.00 O ATOM 0 H GLU A 3 -31.707 -1.067 -2.272 1.00 0.00 H new ATOM 0 HA GLU A 3 -29.940 -2.673 -0.587 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -29.630 -4.013 -2.605 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -31.352 -3.745 -2.423 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -31.177 -1.741 -3.939 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -29.470 -2.073 -4.154 1.00 0.00 H new ATOM 53 N MET A 4 -28.916 -0.152 -1.556 1.00 0.00 N ATOM 54 CA MET A 4 -27.845 0.817 -1.584 1.00 0.00 C ATOM 55 C MET A 4 -26.952 0.641 -0.362 1.00 0.00 C ATOM 56 O MET A 4 -25.737 0.799 -0.440 1.00 0.00 O ATOM 57 CB MET A 4 -28.443 2.213 -1.672 1.00 0.00 C ATOM 58 CG MET A 4 -29.298 2.382 -2.933 1.00 0.00 C ATOM 59 SD MET A 4 -28.596 1.865 -4.529 1.00 0.00 S ATOM 60 CE MET A 4 -27.138 2.937 -4.606 1.00 0.00 C ATOM 0 H MET A 4 -29.812 0.281 -1.332 1.00 0.00 H new ATOM 0 HA MET A 4 -27.215 0.666 -2.461 1.00 0.00 H new ATOM 0 HB2 MET A 4 -29.053 2.404 -0.789 1.00 0.00 H new ATOM 0 HB3 MET A 4 -27.643 2.953 -1.672 1.00 0.00 H new ATOM 0 HG2 MET A 4 -30.225 1.828 -2.783 1.00 0.00 H new ATOM 0 HG3 MET A 4 -29.566 3.435 -3.014 1.00 0.00 H new ATOM 0 HE1 MET A 4 -26.593 2.744 -5.530 1.00 0.00 H new ATOM 0 HE2 MET A 4 -27.452 3.981 -4.581 1.00 0.00 H new ATOM 0 HE3 MET A 4 -26.490 2.732 -3.754 1.00 0.00 H new ATOM 70 N MET A 5 -27.575 0.280 0.759 1.00 0.00 N ATOM 71 CA MET A 5 -27.030 -0.060 2.018 1.00 0.00 C ATOM 72 C MET A 5 -26.286 -1.392 1.878 1.00 0.00 C ATOM 73 O MET A 5 -25.179 -1.546 2.387 1.00 0.00 O ATOM 74 CB MET A 5 -28.283 -0.113 2.920 1.00 0.00 C ATOM 75 CG MET A 5 -27.934 -0.902 4.136 1.00 0.00 C ATOM 76 SD MET A 5 -28.995 -0.696 5.590 1.00 0.00 S ATOM 77 CE MET A 5 -30.421 -1.686 5.073 1.00 0.00 C ATOM 0 H MET A 5 -28.593 0.221 0.779 1.00 0.00 H new ATOM 0 HA MET A 5 -26.292 0.628 2.431 1.00 0.00 H new ATOM 0 HB2 MET A 5 -28.599 0.893 3.195 1.00 0.00 H new ATOM 0 HB3 MET A 5 -29.116 -0.575 2.390 1.00 0.00 H new ATOM 0 HG2 MET A 5 -27.934 -1.958 3.865 1.00 0.00 H new ATOM 0 HG3 MET A 5 -26.914 -0.646 4.423 1.00 0.00 H new ATOM 0 HE1 MET A 5 -31.179 -1.670 5.856 1.00 0.00 H new ATOM 0 HE2 MET A 5 -30.839 -1.271 4.156 1.00 0.00 H new ATOM 0 HE3 MET A 5 -30.105 -2.714 4.895 1.00 0.00 H new ATOM 87 N THR A 6 -26.907 -2.347 1.180 1.00 0.00 N ATOM 88 CA THR A 6 -26.362 -3.674 0.936 1.00 0.00 C ATOM 89 C THR A 6 -25.128 -3.576 0.040 1.00 0.00 C ATOM 90 O THR A 6 -24.138 -4.269 0.266 1.00 0.00 O ATOM 91 CB THR A 6 -27.446 -4.569 0.316 1.00 0.00 C ATOM 92 OG1 THR A 6 -28.638 -4.462 1.067 1.00 0.00 O ATOM 93 CG2 THR A 6 -27.010 -6.037 0.279 1.00 0.00 C ATOM 0 H THR A 6 -27.826 -2.209 0.760 1.00 0.00 H new ATOM 0 HA THR A 6 -26.050 -4.125 1.878 1.00 0.00 H new ATOM 0 HB THR A 6 -27.611 -4.232 -0.707 1.00 0.00 H new ATOM 0 HG1 THR A 6 -29.328 -5.032 0.668 1.00 0.00 H new ATOM 0 HG21 THR A 6 -27.801 -6.640 -0.166 1.00 0.00 H new ATOM 0 HG22 THR A 6 -26.102 -6.132 -0.317 1.00 0.00 H new ATOM 0 HG23 THR A 6 -26.816 -6.384 1.294 1.00 0.00 H new ATOM 101 N ALA A 7 -25.195 -2.700 -0.967 1.00 0.00 N ATOM 102 CA ALA A 7 -24.090 -2.424 -1.871 1.00 0.00 C ATOM 103 C ALA A 7 -22.945 -1.755 -1.114 1.00 0.00 C ATOM 104 O ALA A 7 -21.868 -2.331 -0.967 1.00 0.00 O ATOM 105 CB ALA A 7 -24.577 -1.574 -3.049 1.00 0.00 C ATOM 0 H ALA A 7 -26.034 -2.158 -1.175 1.00 0.00 H new ATOM 0 HA ALA A 7 -23.708 -3.360 -2.277 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -23.743 -1.372 -3.721 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -25.356 -2.113 -3.589 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -24.979 -0.632 -2.676 1.00 0.00 H new ATOM 111 N CYS A 8 -23.195 -0.542 -0.618 1.00 0.00 N ATOM 112 CA CYS A 8 -22.228 0.264 0.117 1.00 0.00 C ATOM 113 C CYS A 8 -22.291 -0.087 1.602 1.00 0.00 C ATOM 114 O CYS A 8 -22.554 0.770 2.445 1.00 0.00 O ATOM 115 CB CYS A 8 -22.488 1.756 -0.134 1.00 0.00 C ATOM 116 SG CYS A 8 -22.343 2.126 -1.902 1.00 0.00 S ATOM 0 H CYS A 8 -24.101 -0.084 -0.721 1.00 0.00 H new ATOM 0 HA CYS A 8 -21.220 0.046 -0.235 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -23.483 2.024 0.221 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -21.775 2.357 0.431 1.00 0.00 H new ATOM 0 HG CYS A 8 -22.568 3.391 -2.100 1.00 0.00 H new ATOM 122 N GLN A 9 -22.038 -1.362 1.910 1.00 0.00 N ATOM 123 CA GLN A 9 -22.075 -1.897 3.263 1.00 0.00 C ATOM 124 C GLN A 9 -20.786 -1.548 4.002 1.00 0.00 C ATOM 125 O GLN A 9 -20.825 -1.011 5.107 1.00 0.00 O ATOM 126 CB GLN A 9 -22.318 -3.408 3.191 1.00 0.00 C ATOM 127 CG GLN A 9 -22.581 -4.010 4.575 1.00 0.00 C ATOM 128 CD GLN A 9 -22.921 -5.495 4.478 1.00 0.00 C ATOM 129 OE1 GLN A 9 -22.156 -6.343 4.932 1.00 0.00 O ATOM 130 NE2 GLN A 9 -24.073 -5.816 3.886 1.00 0.00 N ATOM 0 H GLN A 9 -21.797 -2.061 1.207 1.00 0.00 H new ATOM 0 HA GLN A 9 -22.892 -1.449 3.829 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -23.169 -3.608 2.540 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -21.452 -3.894 2.742 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -21.702 -3.876 5.205 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -23.402 -3.477 5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -24.681 -5.082 3.522 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -24.346 -6.795 3.798 1.00 0.00 H new ATOM 139 N GLY A 10 -19.650 -1.848 3.368 1.00 0.00 N ATOM 140 CA GLY A 10 -18.321 -1.523 3.861 1.00 0.00 C ATOM 141 C GLY A 10 -17.381 -1.244 2.692 1.00 0.00 C ATOM 142 O GLY A 10 -16.257 -1.742 2.666 1.00 0.00 O ATOM 0 H GLY A 10 -19.635 -2.337 2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -18.370 -0.652 4.514 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -17.935 -2.348 4.459 1.00 0.00 H new ATOM 146 N VAL A 11 -17.845 -0.439 1.728 1.00 0.00 N ATOM 147 CA VAL A 11 -17.067 -0.046 0.561 1.00 0.00 C ATOM 148 C VAL A 11 -15.957 0.937 0.943 1.00 0.00 C ATOM 149 O VAL A 11 -14.856 0.875 0.400 1.00 0.00 O ATOM 150 CB VAL A 11 -17.992 0.441 -0.557 1.00 0.00 C ATOM 151 CG1 VAL A 11 -18.661 1.750 -0.179 1.00 0.00 C ATOM 152 CG2 VAL A 11 -17.241 0.605 -1.885 1.00 0.00 C ATOM 0 H VAL A 11 -18.784 -0.041 1.743 1.00 0.00 H new ATOM 0 HA VAL A 11 -16.547 -0.915 0.158 1.00 0.00 H new ATOM 0 HB VAL A 11 -18.758 -0.323 -0.691 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -19.312 2.073 -0.991 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -19.252 1.609 0.726 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -17.900 2.509 -0.000 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -17.932 0.952 -2.653 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -16.439 1.333 -1.762 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -16.817 -0.354 -2.184 1.00 0.00 H new ATOM 162 N GLY A 12 -16.254 1.840 1.884 1.00 0.00 N ATOM 163 CA GLY A 12 -15.322 2.833 2.397 1.00 0.00 C ATOM 164 C GLY A 12 -15.439 4.147 1.627 1.00 0.00 C ATOM 165 O GLY A 12 -15.344 5.221 2.219 1.00 0.00 O ATOM 0 H GLY A 12 -17.176 1.896 2.317 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.519 3.009 3.455 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -14.303 2.453 2.321 1.00 0.00 H new ATOM 169 N GLY A 13 -15.639 4.059 0.307 1.00 0.00 N ATOM 170 CA GLY A 13 -15.780 5.211 -0.570 1.00 0.00 C ATOM 171 C GLY A 13 -14.421 5.718 -1.066 1.00 0.00 C ATOM 172 O GLY A 13 -13.390 5.124 -0.750 1.00 0.00 O ATOM 0 H GLY A 13 -15.707 3.167 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -16.402 4.944 -1.424 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -16.295 6.012 -0.039 1.00 0.00 H new ATOM 176 N PRO A 14 -14.408 6.809 -1.850 1.00 0.00 N ATOM 177 CA PRO A 14 -13.206 7.362 -2.469 1.00 0.00 C ATOM 178 C PRO A 14 -12.166 7.761 -1.432 1.00 0.00 C ATOM 179 O PRO A 14 -11.024 7.312 -1.467 1.00 0.00 O ATOM 180 CB PRO A 14 -13.676 8.596 -3.244 1.00 0.00 C ATOM 181 CG PRO A 14 -15.064 8.933 -2.703 1.00 0.00 C ATOM 182 CD PRO A 14 -15.584 7.583 -2.217 1.00 0.00 C ATOM 0 HA PRO A 14 -12.727 6.623 -3.111 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -12.989 9.430 -3.102 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -13.714 8.393 -4.314 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -15.015 9.661 -1.893 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -15.705 9.358 -3.475 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -16.252 7.706 -1.364 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -16.154 7.080 -2.998 1.00 0.00 H new ATOM 190 N GLY A 15 -12.601 8.622 -0.516 1.00 0.00 N ATOM 191 CA GLY A 15 -11.828 9.107 0.619 1.00 0.00 C ATOM 192 C GLY A 15 -11.107 7.977 1.357 1.00 0.00 C ATOM 193 O GLY A 15 -9.941 8.126 1.717 1.00 0.00 O ATOM 0 H GLY A 15 -13.541 9.016 -0.548 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -11.096 9.836 0.272 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -12.491 9.626 1.312 1.00 0.00 H new ATOM 197 N HIS A 16 -11.781 6.839 1.566 1.00 0.00 N ATOM 198 CA HIS A 16 -11.158 5.686 2.199 1.00 0.00 C ATOM 199 C HIS A 16 -10.294 4.907 1.233 1.00 0.00 C ATOM 200 O HIS A 16 -9.302 4.356 1.677 1.00 0.00 O ATOM 201 CB HIS A 16 -12.199 4.726 2.774 1.00 0.00 C ATOM 202 CG HIS A 16 -11.599 3.605 3.586 1.00 0.00 C ATOM 203 ND1 HIS A 16 -11.316 3.725 4.936 1.00 0.00 N ATOM 204 CD2 HIS A 16 -11.198 2.356 3.180 1.00 0.00 C ATOM 205 CE1 HIS A 16 -10.756 2.562 5.308 1.00 0.00 C ATOM 206 NE2 HIS A 16 -10.665 1.707 4.276 1.00 0.00 N ATOM 0 H HIS A 16 -12.757 6.699 1.304 1.00 0.00 H new ATOM 0 HA HIS A 16 -10.540 6.090 3.001 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -12.892 5.287 3.400 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -12.781 4.301 1.956 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -11.284 1.953 2.182 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -10.421 2.342 6.311 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.278 0.763 4.298 1.00 0.00 H new ATOM 215 N LYS A 17 -10.637 4.821 -0.054 1.00 0.00 N ATOM 216 CA LYS A 17 -9.763 4.160 -1.010 1.00 0.00 C ATOM 217 C LYS A 17 -8.418 4.897 -1.066 1.00 0.00 C ATOM 218 O LYS A 17 -7.381 4.284 -1.313 1.00 0.00 O ATOM 219 CB LYS A 17 -10.454 4.083 -2.379 1.00 0.00 C ATOM 220 CG LYS A 17 -9.596 3.474 -3.498 1.00 0.00 C ATOM 221 CD LYS A 17 -9.199 2.019 -3.216 1.00 0.00 C ATOM 222 CE LYS A 17 -8.400 1.412 -4.375 1.00 0.00 C ATOM 223 NZ LYS A 17 -7.089 2.066 -4.548 1.00 0.00 N ATOM 0 H LYS A 17 -11.500 5.196 -0.448 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.561 3.136 -0.697 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -11.366 3.494 -2.278 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -10.754 5.088 -2.676 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.146 3.520 -4.438 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.695 4.074 -3.626 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.605 1.975 -2.303 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -10.096 1.425 -3.042 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.252 0.347 -4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.974 1.502 -5.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.542 1.560 -5.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.230 3.052 -4.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -6.570 2.047 -3.647 1.00 0.00 H new ATOM 237 N ALA A 18 -8.435 6.209 -0.802 1.00 0.00 N ATOM 238 CA ALA A 18 -7.230 7.009 -0.703 1.00 0.00 C ATOM 239 C ALA A 18 -6.486 6.644 0.584 1.00 0.00 C ATOM 240 O ALA A 18 -5.264 6.512 0.554 1.00 0.00 O ATOM 241 CB ALA A 18 -7.576 8.499 -0.759 1.00 0.00 C ATOM 0 H ALA A 18 -9.294 6.739 -0.652 1.00 0.00 H new ATOM 0 HA ALA A 18 -6.574 6.799 -1.548 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -6.662 9.088 -0.684 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -8.074 8.722 -1.703 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.239 8.750 0.069 1.00 0.00 H new ATOM 247 N ARG A 19 -7.204 6.447 1.704 1.00 0.00 N ATOM 248 CA ARG A 19 -6.564 6.099 2.969 1.00 0.00 C ATOM 249 C ARG A 19 -5.968 4.689 2.921 1.00 0.00 C ATOM 250 O ARG A 19 -4.874 4.451 3.426 1.00 0.00 O ATOM 251 CB ARG A 19 -7.580 6.224 4.116 1.00 0.00 C ATOM 252 CG ARG A 19 -7.014 5.853 5.496 1.00 0.00 C ATOM 253 CD ARG A 19 -5.766 6.655 5.882 1.00 0.00 C ATOM 254 NE ARG A 19 -5.315 6.306 7.235 1.00 0.00 N ATOM 255 CZ ARG A 19 -4.131 6.657 7.767 1.00 0.00 C ATOM 256 NH1 ARG A 19 -3.254 7.392 7.069 1.00 0.00 N ATOM 257 NH2 ARG A 19 -3.825 6.267 9.012 1.00 0.00 N ATOM 0 H ARG A 19 -8.220 6.524 1.751 1.00 0.00 H new ATOM 0 HA ARG A 19 -5.743 6.794 3.145 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.950 7.249 4.150 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -8.435 5.583 3.901 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.785 6.011 6.250 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -6.771 4.791 5.506 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.967 6.459 5.167 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.985 7.722 5.831 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.948 5.756 7.815 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.481 7.693 6.121 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.360 7.651 7.486 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -4.488 5.708 9.549 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.929 6.529 9.423 1.00 0.00 H new ATOM 271 N VAL A 20 -6.713 3.755 2.328 1.00 0.00 N ATOM 272 CA VAL A 20 -6.400 2.340 2.262 1.00 0.00 C ATOM 273 C VAL A 20 -5.210 2.132 1.333 1.00 0.00 C ATOM 274 O VAL A 20 -4.345 1.306 1.619 1.00 0.00 O ATOM 275 CB VAL A 20 -7.671 1.532 1.902 1.00 0.00 C ATOM 276 CG1 VAL A 20 -7.860 1.246 0.417 1.00 0.00 C ATOM 277 CG2 VAL A 20 -7.709 0.213 2.681 1.00 0.00 C ATOM 0 H VAL A 20 -7.591 3.983 1.861 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.089 1.954 3.232 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.499 2.181 2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.777 0.676 0.270 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.926 2.187 -0.129 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.012 0.670 0.047 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -8.609 -0.341 2.415 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.830 -0.382 2.432 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -7.715 0.422 3.751 1.00 0.00 H new ATOM 287 N LEU A 21 -5.146 2.912 0.246 1.00 0.00 N ATOM 288 CA LEU A 21 -4.001 2.895 -0.637 1.00 0.00 C ATOM 289 C LEU A 21 -2.829 3.437 0.163 1.00 0.00 C ATOM 290 O LEU A 21 -1.834 2.738 0.274 1.00 0.00 O ATOM 291 CB LEU A 21 -4.239 3.767 -1.871 1.00 0.00 C ATOM 292 CG LEU A 21 -2.973 3.884 -2.743 1.00 0.00 C ATOM 293 CD1 LEU A 21 -2.789 2.651 -3.632 1.00 0.00 C ATOM 294 CD2 LEU A 21 -3.102 5.149 -3.584 1.00 0.00 C ATOM 0 H LEU A 21 -5.882 3.560 -0.033 1.00 0.00 H new ATOM 0 HA LEU A 21 -3.811 1.883 -0.994 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -5.050 3.344 -2.463 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.557 4.761 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.090 3.942 -2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.887 2.767 -4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.697 1.763 -3.007 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.652 2.544 -4.289 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.219 5.259 -4.213 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.989 5.079 -4.213 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -3.190 6.015 -2.928 1.00 0.00 H new ATOM 306 N ALA A 22 -2.950 4.659 0.708 1.00 0.00 N ATOM 307 CA ALA A 22 -1.896 5.339 1.455 1.00 0.00 C ATOM 308 C ALA A 22 -1.248 4.424 2.495 1.00 0.00 C ATOM 309 O ALA A 22 -0.028 4.420 2.638 1.00 0.00 O ATOM 310 CB ALA A 22 -2.444 6.610 2.109 1.00 0.00 C ATOM 0 H ALA A 22 -3.806 5.208 0.636 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.116 5.617 0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.647 7.107 2.663 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -2.824 7.281 1.338 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -3.252 6.348 2.792 1.00 0.00 H new ATOM 316 N GLU A 23 -2.071 3.631 3.189 1.00 0.00 N ATOM 317 CA GLU A 23 -1.637 2.652 4.171 1.00 0.00 C ATOM 318 C GLU A 23 -0.788 1.565 3.523 1.00 0.00 C ATOM 319 O GLU A 23 0.228 1.136 4.064 1.00 0.00 O ATOM 320 CB GLU A 23 -2.882 2.025 4.810 1.00 0.00 C ATOM 321 CG GLU A 23 -2.589 1.361 6.160 1.00 0.00 C ATOM 322 CD GLU A 23 -2.127 2.369 7.209 1.00 0.00 C ATOM 323 OE1 GLU A 23 -0.992 2.284 7.671 1.00 0.00 O ATOM 324 OE2 GLU A 23 -3.035 3.322 7.567 1.00 0.00 O ATOM 0 H GLU A 23 -3.084 3.659 3.074 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.026 3.147 4.926 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -3.641 2.795 4.947 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.299 1.283 4.129 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.486 0.854 6.516 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.822 0.598 6.029 1.00 0.00 H new ATOM 332 N ALA A 24 -1.243 1.107 2.359 1.00 0.00 N ATOM 333 CA ALA A 24 -0.639 0.005 1.640 1.00 0.00 C ATOM 334 C ALA A 24 0.632 0.423 0.912 1.00 0.00 C ATOM 335 O ALA A 24 1.557 -0.377 0.831 1.00 0.00 O ATOM 336 CB ALA A 24 -1.651 -0.612 0.671 1.00 0.00 C ATOM 0 H ALA A 24 -2.056 1.503 1.887 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.349 -0.749 2.372 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.185 -1.440 0.136 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.512 -0.980 1.229 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.978 0.143 -0.044 1.00 0.00 H new ATOM 342 N MET A 25 0.715 1.658 0.402 1.00 0.00 N ATOM 343 CA MET A 25 1.904 2.136 -0.278 1.00 0.00 C ATOM 344 C MET A 25 2.944 2.680 0.704 1.00 0.00 C ATOM 345 O MET A 25 3.905 3.337 0.308 1.00 0.00 O ATOM 346 CB MET A 25 1.524 3.087 -1.414 1.00 0.00 C ATOM 347 CG MET A 25 0.775 4.370 -1.042 1.00 0.00 C ATOM 348 SD MET A 25 1.629 5.596 -0.010 1.00 0.00 S ATOM 349 CE MET A 25 2.873 6.202 -1.179 1.00 0.00 C ATOM 0 H MET A 25 -0.040 2.342 0.453 1.00 0.00 H new ATOM 0 HA MET A 25 2.408 1.295 -0.755 1.00 0.00 H new ATOM 0 HB2 MET A 25 2.438 3.371 -1.935 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.910 2.534 -2.125 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.479 4.863 -1.968 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.142 4.083 -0.527 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.461 6.990 -0.709 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.531 5.382 -1.468 1.00 0.00 H new ATOM 0 HE3 MET A 25 2.377 6.598 -2.065 1.00 0.00 H new ATOM 359 N SER A 26 2.739 2.383 1.989 1.00 0.00 N ATOM 360 CA SER A 26 3.654 2.657 3.077 1.00 0.00 C ATOM 361 C SER A 26 4.038 1.301 3.680 1.00 0.00 C ATOM 362 O SER A 26 5.173 1.134 4.111 1.00 0.00 O ATOM 363 CB SER A 26 3.071 3.644 4.095 1.00 0.00 C ATOM 364 OG SER A 26 1.815 3.242 4.592 1.00 0.00 O ATOM 0 H SER A 26 1.886 1.922 2.305 1.00 0.00 H new ATOM 0 HA SER A 26 4.550 3.163 2.717 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.767 3.754 4.927 1.00 0.00 H new ATOM 0 HB3 SER A 26 2.975 4.624 3.629 1.00 0.00 H new ATOM 0 HG SER A 26 1.579 2.368 4.217 1.00 0.00 H new ATOM 370 N GLN A 27 3.117 0.323 3.659 1.00 0.00 N ATOM 371 CA GLN A 27 3.290 -1.022 4.192 1.00 0.00 C ATOM 372 C GLN A 27 4.076 -1.919 3.236 1.00 0.00 C ATOM 373 O GLN A 27 4.991 -2.622 3.663 1.00 0.00 O ATOM 374 CB GLN A 27 1.901 -1.644 4.424 1.00 0.00 C ATOM 375 CG GLN A 27 1.948 -3.023 5.098 1.00 0.00 C ATOM 376 CD GLN A 27 2.681 -3.012 6.439 1.00 0.00 C ATOM 377 OE1 GLN A 27 2.064 -2.822 7.484 1.00 0.00 O ATOM 378 NE2 GLN A 27 3.998 -3.230 6.414 1.00 0.00 N ATOM 0 H GLN A 27 2.193 0.463 3.250 1.00 0.00 H new ATOM 0 HA GLN A 27 3.851 -0.947 5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.308 -0.968 5.040 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.388 -1.735 3.466 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.930 -3.381 5.251 1.00 0.00 H new ATOM 0 HG3 GLN A 27 2.438 -3.731 4.429 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.473 -3.383 5.524 1.00 0.00 H new ATOM 0 HE22 GLN A 27 4.529 -3.243 7.285 1.00 0.00 H new ATOM 387 N VAL A 28 3.678 -1.940 1.959 1.00 0.00 N ATOM 388 CA VAL A 28 4.267 -2.798 0.936 1.00 0.00 C ATOM 389 C VAL A 28 5.713 -2.360 0.759 1.00 0.00 C ATOM 390 O VAL A 28 6.646 -3.156 0.793 1.00 0.00 O ATOM 391 CB VAL A 28 3.462 -2.664 -0.367 1.00 0.00 C ATOM 392 CG1 VAL A 28 4.156 -3.368 -1.542 1.00 0.00 C ATOM 393 CG2 VAL A 28 2.063 -3.268 -0.194 1.00 0.00 C ATOM 0 H VAL A 28 2.925 -1.350 1.606 1.00 0.00 H new ATOM 0 HA VAL A 28 4.242 -3.849 1.223 1.00 0.00 H new ATOM 0 HB VAL A 28 3.390 -1.599 -0.588 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.555 -3.250 -2.443 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.140 -2.926 -1.701 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.267 -4.429 -1.317 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.505 -3.166 -1.125 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.152 -4.324 0.062 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.537 -2.744 0.604 1.00 0.00 H new ATOM 403 N THR A 29 5.864 -1.049 0.616 1.00 0.00 N ATOM 404 CA THR A 29 7.064 -0.288 0.530 1.00 0.00 C ATOM 405 C THR A 29 7.985 -0.543 1.728 1.00 0.00 C ATOM 406 O THR A 29 9.196 -0.620 1.548 1.00 0.00 O ATOM 407 CB THR A 29 6.532 1.144 0.411 1.00 0.00 C ATOM 408 OG1 THR A 29 5.351 1.173 -0.374 1.00 0.00 O ATOM 409 CG2 THR A 29 7.499 2.005 -0.341 1.00 0.00 C ATOM 0 H THR A 29 5.045 -0.444 0.552 1.00 0.00 H new ATOM 0 HA THR A 29 7.711 -0.544 -0.309 1.00 0.00 H new ATOM 0 HB THR A 29 6.365 1.497 1.429 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.017 2.093 -0.429 1.00 0.00 H new ATOM 0 HG21 THR A 29 7.103 3.018 -0.415 1.00 0.00 H new ATOM 0 HG22 THR A 29 8.453 2.026 0.185 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.646 1.599 -1.342 1.00 0.00 H new ATOM 417 N ASN A 30 7.421 -0.721 2.931 1.00 0.00 N ATOM 418 CA ASN A 30 8.190 -1.085 4.123 1.00 0.00 C ATOM 419 C ASN A 30 8.691 -2.517 4.000 1.00 0.00 C ATOM 420 O ASN A 30 9.848 -2.808 4.277 1.00 0.00 O ATOM 421 CB ASN A 30 7.360 -0.983 5.403 1.00 0.00 C ATOM 422 CG ASN A 30 8.246 -0.898 6.645 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.458 0.185 7.184 1.00 0.00 O ATOM 424 ND2 ASN A 30 8.765 -2.038 7.107 1.00 0.00 N ATOM 0 H ASN A 30 6.421 -0.616 3.102 1.00 0.00 H new ATOM 0 HA ASN A 30 9.020 -0.382 4.188 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.719 -0.103 5.352 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.705 -1.850 5.482 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.360 -2.029 7.935 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.566 -2.918 6.632 1.00 0.00 H new ATOM 431 N SER A 31 7.795 -3.416 3.590 1.00 0.00 N ATOM 432 CA SER A 31 8.106 -4.826 3.398 1.00 0.00 C ATOM 433 C SER A 31 9.232 -4.976 2.374 1.00 0.00 C ATOM 434 O SER A 31 10.028 -5.904 2.471 1.00 0.00 O ATOM 435 CB SER A 31 6.845 -5.605 3.007 1.00 0.00 C ATOM 436 OG SER A 31 7.103 -6.992 3.041 1.00 0.00 O ATOM 0 H SER A 31 6.825 -3.180 3.381 1.00 0.00 H new ATOM 0 HA SER A 31 8.461 -5.254 4.336 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.031 -5.362 3.690 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.522 -5.312 2.008 1.00 0.00 H new ATOM 0 HG SER A 31 6.292 -7.482 2.791 1.00 0.00 H new ATOM 442 N ALA A 32 9.312 -4.043 1.419 1.00 0.00 N ATOM 443 CA ALA A 32 10.394 -3.978 0.445 1.00 0.00 C ATOM 444 C ALA A 32 11.611 -3.242 1.021 1.00 0.00 C ATOM 445 O ALA A 32 12.735 -3.542 0.633 1.00 0.00 O ATOM 446 CB ALA A 32 9.905 -3.357 -0.856 1.00 0.00 C ATOM 0 H ALA A 32 8.617 -3.306 1.304 1.00 0.00 H new ATOM 0 HA ALA A 32 10.720 -4.993 0.217 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.727 -3.317 -1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.096 -3.961 -1.266 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.542 -2.348 -0.663 1.00 0.00 H new ATOM 452 N THR A 33 11.421 -2.302 1.958 1.00 0.00 N ATOM 453 CA THR A 33 12.533 -1.642 2.641 1.00 0.00 C ATOM 454 C THR A 33 13.322 -2.689 3.415 1.00 0.00 C ATOM 455 O THR A 33 14.543 -2.595 3.505 1.00 0.00 O ATOM 456 CB THR A 33 12.053 -0.496 3.558 1.00 0.00 C ATOM 457 OG1 THR A 33 12.789 0.672 3.261 1.00 0.00 O ATOM 458 CG2 THR A 33 12.170 -0.754 5.073 1.00 0.00 C ATOM 0 H THR A 33 10.500 -1.983 2.259 1.00 0.00 H new ATOM 0 HA THR A 33 13.180 -1.177 1.897 1.00 0.00 H new ATOM 0 HB THR A 33 10.988 -0.399 3.348 1.00 0.00 H new ATOM 0 HG1 THR A 33 12.488 1.404 3.839 1.00 0.00 H new ATOM 0 HG21 THR A 33 11.805 0.116 5.619 1.00 0.00 H new ATOM 0 HG22 THR A 33 11.574 -1.627 5.340 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.213 -0.934 5.332 1.00 0.00 H new ATOM 466 N ILE A 34 12.616 -3.695 3.946 1.00 0.00 N ATOM 467 CA ILE A 34 13.230 -4.818 4.614 1.00 0.00 C ATOM 468 C ILE A 34 14.150 -5.541 3.639 1.00 0.00 C ATOM 469 O ILE A 34 15.204 -5.985 4.062 1.00 0.00 O ATOM 470 CB ILE A 34 12.161 -5.740 5.216 1.00 0.00 C ATOM 471 CG1 ILE A 34 11.549 -5.053 6.449 1.00 0.00 C ATOM 472 CG2 ILE A 34 12.760 -7.093 5.605 1.00 0.00 C ATOM 473 CD1 ILE A 34 10.681 -6.013 7.257 1.00 0.00 C ATOM 0 H ILE A 34 11.597 -3.740 3.917 1.00 0.00 H new ATOM 0 HA ILE A 34 13.838 -4.469 5.448 1.00 0.00 H new ATOM 0 HB ILE A 34 11.386 -5.923 4.471 1.00 0.00 H new ATOM 0 HG12 ILE A 34 12.346 -4.663 7.082 1.00 0.00 H new ATOM 0 HG13 ILE A 34 10.949 -4.200 6.130 1.00 0.00 H new ATOM 0 HG21 ILE A 34 11.981 -7.727 6.029 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.178 -7.574 4.720 1.00 0.00 H new ATOM 0 HG23 ILE A 34 13.548 -6.943 6.343 1.00 0.00 H new ATOM 0 HD11 ILE A 34 10.267 -5.491 8.119 1.00 0.00 H new ATOM 0 HD12 ILE A 34 9.868 -6.383 6.632 1.00 0.00 H new ATOM 0 HD13 ILE A 34 11.287 -6.852 7.598 1.00 0.00 H new ATOM 485 N MET A 35 13.770 -5.658 2.362 1.00 0.00 N ATOM 486 CA MET A 35 14.551 -6.356 1.339 1.00 0.00 C ATOM 487 C MET A 35 15.843 -5.600 1.033 1.00 0.00 C ATOM 488 O MET A 35 16.899 -6.213 0.891 1.00 0.00 O ATOM 489 CB MET A 35 13.733 -6.526 0.062 1.00 0.00 C ATOM 490 CG MET A 35 12.417 -7.238 0.353 1.00 0.00 C ATOM 491 SD MET A 35 12.495 -8.924 1.022 1.00 0.00 S ATOM 492 CE MET A 35 13.380 -9.773 -0.311 1.00 0.00 C ATOM 0 H MET A 35 12.899 -5.264 2.007 1.00 0.00 H new ATOM 0 HA MET A 35 14.808 -7.342 1.727 1.00 0.00 H new ATOM 0 HB2 MET A 35 13.534 -5.550 -0.380 1.00 0.00 H new ATOM 0 HB3 MET A 35 14.306 -7.096 -0.669 1.00 0.00 H new ATOM 0 HG2 MET A 35 11.853 -6.625 1.056 1.00 0.00 H new ATOM 0 HG3 MET A 35 11.843 -7.272 -0.573 1.00 0.00 H new ATOM 0 HE1 MET A 35 13.369 -10.848 -0.129 1.00 0.00 H new ATOM 0 HE2 MET A 35 12.893 -9.561 -1.263 1.00 0.00 H new ATOM 0 HE3 MET A 35 14.411 -9.422 -0.345 1.00 0.00 H new ATOM 502 N MET A 36 15.751 -4.266 0.946 1.00 0.00 N ATOM 503 CA MET A 36 16.895 -3.387 0.726 1.00 0.00 C ATOM 504 C MET A 36 17.878 -3.558 1.879 1.00 0.00 C ATOM 505 O MET A 36 19.071 -3.763 1.678 1.00 0.00 O ATOM 506 CB MET A 36 16.424 -1.929 0.654 1.00 0.00 C ATOM 507 CG MET A 36 15.469 -1.664 -0.511 1.00 0.00 C ATOM 508 SD MET A 36 16.214 -1.736 -2.160 1.00 0.00 S ATOM 509 CE MET A 36 14.735 -1.461 -3.167 1.00 0.00 C ATOM 0 H MET A 36 14.866 -3.766 1.028 1.00 0.00 H new ATOM 0 HA MET A 36 17.383 -3.645 -0.214 1.00 0.00 H new ATOM 0 HB2 MET A 36 15.929 -1.667 1.589 1.00 0.00 H new ATOM 0 HB3 MET A 36 17.292 -1.277 0.560 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.658 -2.391 -0.466 1.00 0.00 H new ATOM 0 HG3 MET A 36 15.023 -0.679 -0.376 1.00 0.00 H new ATOM 0 HE1 MET A 36 15.006 -1.473 -4.223 1.00 0.00 H new ATOM 0 HE2 MET A 36 14.009 -2.250 -2.970 1.00 0.00 H new ATOM 0 HE3 MET A 36 14.298 -0.494 -2.916 1.00 0.00 H new ATOM 519 N GLN A 37 17.325 -3.490 3.090 1.00 0.00 N ATOM 520 CA GLN A 37 17.962 -3.714 4.368 1.00 0.00 C ATOM 521 C GLN A 37 18.566 -5.127 4.449 1.00 0.00 C ATOM 522 O GLN A 37 19.649 -5.292 5.008 1.00 0.00 O ATOM 523 CB GLN A 37 16.860 -3.418 5.394 1.00 0.00 C ATOM 524 CG GLN A 37 17.164 -3.852 6.811 1.00 0.00 C ATOM 525 CD GLN A 37 15.960 -3.641 7.727 1.00 0.00 C ATOM 526 OE1 GLN A 37 15.362 -4.606 8.199 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.592 -2.383 7.972 1.00 0.00 N ATOM 0 H GLN A 37 16.338 -3.257 3.201 1.00 0.00 H new ATOM 0 HA GLN A 37 18.824 -3.072 4.551 1.00 0.00 H new ATOM 0 HB2 GLN A 37 16.664 -2.346 5.394 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.943 -3.909 5.070 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.449 -4.904 6.818 1.00 0.00 H new ATOM 0 HG3 GLN A 37 18.016 -3.288 7.191 1.00 0.00 H new ATOM 0 HE21 GLN A 37 16.115 -1.609 7.561 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.788 -2.194 8.570 1.00 0.00 H new ATOM 536 N ARG A 38 17.915 -6.129 3.838 1.00 0.00 N ATOM 537 CA ARG A 38 18.365 -7.524 3.696 1.00 0.00 C ATOM 538 C ARG A 38 19.346 -7.658 2.525 1.00 0.00 C ATOM 539 O ARG A 38 19.292 -8.572 1.704 1.00 0.00 O ATOM 540 CB ARG A 38 17.136 -8.435 3.545 1.00 0.00 C ATOM 541 CG ARG A 38 16.799 -9.222 4.825 1.00 0.00 C ATOM 542 CD ARG A 38 16.444 -8.320 6.016 1.00 0.00 C ATOM 543 NE ARG A 38 16.315 -9.082 7.270 1.00 0.00 N ATOM 544 CZ ARG A 38 15.178 -9.429 7.905 1.00 0.00 C ATOM 545 NH1 ARG A 38 13.969 -9.244 7.352 1.00 0.00 N ATOM 546 NH2 ARG A 38 15.257 -9.981 9.123 1.00 0.00 N ATOM 0 H ARG A 38 17.005 -5.978 3.403 1.00 0.00 H new ATOM 0 HA ARG A 38 18.908 -7.836 4.589 1.00 0.00 H new ATOM 0 HB2 ARG A 38 16.275 -7.828 3.263 1.00 0.00 H new ATOM 0 HB3 ARG A 38 17.311 -9.138 2.730 1.00 0.00 H new ATOM 0 HG2 ARG A 38 15.962 -9.891 4.622 1.00 0.00 H new ATOM 0 HG3 ARG A 38 17.650 -9.848 5.093 1.00 0.00 H new ATOM 0 HD2 ARG A 38 17.213 -7.557 6.134 1.00 0.00 H new ATOM 0 HD3 ARG A 38 15.508 -7.800 5.810 1.00 0.00 H new ATOM 0 HE ARG A 38 17.186 -9.381 7.708 1.00 0.00 H new ATOM 0 HH11 ARG A 38 13.891 -8.829 6.423 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.128 -9.518 7.860 1.00 0.00 H new ATOM 0 HH21 ARG A 38 16.168 -10.133 9.556 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.406 -10.249 9.617 1.00 0.00 H new ATOM 560 N GLY A 39 20.276 -6.713 2.515 1.00 0.00 N ATOM 561 CA GLY A 39 21.394 -6.563 1.604 1.00 0.00 C ATOM 562 C GLY A 39 21.792 -5.090 1.506 1.00 0.00 C ATOM 563 O GLY A 39 22.017 -4.595 0.404 1.00 0.00 O ATOM 0 H GLY A 39 20.262 -5.966 3.209 1.00 0.00 H new ATOM 0 HA2 GLY A 39 22.240 -7.155 1.953 1.00 0.00 H new ATOM 0 HA3 GLY A 39 21.124 -6.942 0.618 1.00 0.00 H new ATOM 567 N ASN A 40 21.870 -4.387 2.647 1.00 0.00 N ATOM 568 CA ASN A 40 22.160 -2.960 2.697 1.00 0.00 C ATOM 569 C ASN A 40 23.466 -2.626 1.974 1.00 0.00 C ATOM 570 O ASN A 40 23.482 -1.737 1.131 1.00 0.00 O ATOM 571 CB ASN A 40 22.156 -2.465 4.151 1.00 0.00 C ATOM 572 CG ASN A 40 23.234 -3.129 5.007 1.00 0.00 C ATOM 573 OD1 ASN A 40 23.103 -4.293 5.376 1.00 0.00 O ATOM 574 ND2 ASN A 40 24.308 -2.398 5.312 1.00 0.00 N ATOM 0 H ASN A 40 21.731 -4.806 3.567 1.00 0.00 H new ATOM 0 HA ASN A 40 21.371 -2.429 2.165 1.00 0.00 H new ATOM 0 HB2 ASN A 40 22.304 -1.385 4.162 1.00 0.00 H new ATOM 0 HB3 ASN A 40 21.178 -2.658 4.593 1.00 0.00 H new ATOM 0 HD21 ASN A 40 25.059 -2.803 5.871 1.00 0.00 H new ATOM 0 HD22 ASN A 40 24.378 -1.434 4.986 1.00 0.00 H new ATOM 581 N PHE A 41 24.546 -3.353 2.279 1.00 0.00 N ATOM 582 CA PHE A 41 25.868 -3.141 1.709 1.00 0.00 C ATOM 583 C PHE A 41 25.834 -3.182 0.180 1.00 0.00 C ATOM 584 O PHE A 41 26.383 -2.306 -0.483 1.00 0.00 O ATOM 585 CB PHE A 41 26.813 -4.214 2.259 1.00 0.00 C ATOM 586 CG PHE A 41 26.929 -4.218 3.772 1.00 0.00 C ATOM 587 CD1 PHE A 41 27.670 -3.215 4.423 1.00 0.00 C ATOM 588 CD2 PHE A 41 26.251 -5.191 4.533 1.00 0.00 C ATOM 589 CE1 PHE A 41 27.746 -3.192 5.826 1.00 0.00 C ATOM 590 CE2 PHE A 41 26.326 -5.166 5.936 1.00 0.00 C ATOM 591 CZ PHE A 41 27.076 -4.169 6.583 1.00 0.00 C ATOM 0 H PHE A 41 24.517 -4.123 2.947 1.00 0.00 H new ATOM 0 HA PHE A 41 26.224 -2.150 1.991 1.00 0.00 H new ATOM 0 HB2 PHE A 41 26.466 -5.193 1.929 1.00 0.00 H new ATOM 0 HB3 PHE A 41 27.804 -4.066 1.829 1.00 0.00 H new ATOM 0 HD1 PHE A 41 28.182 -2.461 3.843 1.00 0.00 H new ATOM 0 HD2 PHE A 41 25.673 -5.957 4.037 1.00 0.00 H new ATOM 0 HE1 PHE A 41 28.319 -2.423 6.323 1.00 0.00 H new ATOM 0 HE2 PHE A 41 25.807 -5.914 6.518 1.00 0.00 H new ATOM 0 HZ PHE A 41 27.138 -4.153 7.661 1.00 0.00 H new ATOM 601 N ARG A 42 25.175 -4.208 -0.366 1.00 0.00 N ATOM 602 CA ARG A 42 25.013 -4.418 -1.797 1.00 0.00 C ATOM 603 C ARG A 42 24.194 -3.310 -2.445 1.00 0.00 C ATOM 604 O ARG A 42 24.535 -2.811 -3.516 1.00 0.00 O ATOM 605 CB ARG A 42 24.280 -5.743 -2.008 1.00 0.00 C ATOM 606 CG ARG A 42 24.018 -6.100 -3.480 1.00 0.00 C ATOM 607 CD ARG A 42 25.282 -6.137 -4.349 1.00 0.00 C ATOM 608 NE ARG A 42 24.944 -6.323 -5.766 1.00 0.00 N ATOM 609 CZ ARG A 42 24.513 -5.354 -6.594 1.00 0.00 C ATOM 610 NH1 ARG A 42 24.337 -4.096 -6.161 1.00 0.00 N ATOM 611 NH2 ARG A 42 24.253 -5.652 -7.874 1.00 0.00 N ATOM 0 H ARG A 42 24.729 -4.933 0.196 1.00 0.00 H new ATOM 0 HA ARG A 42 26.002 -4.424 -2.255 1.00 0.00 H new ATOM 0 HB2 ARG A 42 24.863 -6.543 -1.552 1.00 0.00 H new ATOM 0 HB3 ARG A 42 23.326 -5.704 -1.482 1.00 0.00 H new ATOM 0 HG2 ARG A 42 23.530 -7.074 -3.525 1.00 0.00 H new ATOM 0 HG3 ARG A 42 23.322 -5.374 -3.901 1.00 0.00 H new ATOM 0 HD2 ARG A 42 25.840 -5.209 -4.224 1.00 0.00 H new ATOM 0 HD3 ARG A 42 25.931 -6.947 -4.017 1.00 0.00 H new ATOM 0 HE ARG A 42 25.044 -7.261 -6.153 1.00 0.00 H new ATOM 0 HH11 ARG A 42 24.531 -3.860 -5.188 1.00 0.00 H new ATOM 0 HH12 ARG A 42 24.009 -3.376 -6.805 1.00 0.00 H new ATOM 0 HH21 ARG A 42 24.382 -6.606 -8.212 1.00 0.00 H new ATOM 0 HH22 ARG A 42 23.926 -4.925 -8.511 1.00 0.00 H new ATOM 625 N ASN A 43 23.073 -3.000 -1.797 1.00 0.00 N ATOM 626 CA ASN A 43 22.069 -2.063 -2.262 1.00 0.00 C ATOM 627 C ASN A 43 22.653 -0.665 -2.380 1.00 0.00 C ATOM 628 O ASN A 43 22.387 0.038 -3.351 1.00 0.00 O ATOM 629 CB ASN A 43 20.879 -2.085 -1.298 1.00 0.00 C ATOM 630 CG ASN A 43 19.801 -1.088 -1.714 1.00 0.00 C ATOM 631 OD1 ASN A 43 19.332 -1.111 -2.850 1.00 0.00 O ATOM 632 ND2 ASN A 43 19.413 -0.194 -0.802 1.00 0.00 N ATOM 0 H ASN A 43 22.836 -3.416 -0.896 1.00 0.00 H new ATOM 0 HA ASN A 43 21.728 -2.358 -3.254 1.00 0.00 H new ATOM 0 HB2 ASN A 43 20.455 -3.088 -1.266 1.00 0.00 H new ATOM 0 HB3 ASN A 43 21.222 -1.851 -0.290 1.00 0.00 H new ATOM 0 HD21 ASN A 43 18.705 0.501 -1.038 1.00 0.00 H new ATOM 0 HD22 ASN A 43 19.825 -0.206 0.131 1.00 0.00 H new ATOM 639 N GLN A 44 23.438 -0.281 -1.372 1.00 0.00 N ATOM 640 CA GLN A 44 24.016 1.031 -1.213 1.00 0.00 C ATOM 641 C GLN A 44 24.814 1.538 -2.411 1.00 0.00 C ATOM 642 O GLN A 44 25.201 0.787 -3.305 1.00 0.00 O ATOM 643 CB GLN A 44 24.863 1.045 0.055 1.00 0.00 C ATOM 644 CG GLN A 44 23.928 1.170 1.258 1.00 0.00 C ATOM 645 CD GLN A 44 23.721 2.620 1.692 1.00 0.00 C ATOM 646 OE1 GLN A 44 23.817 3.540 0.882 1.00 0.00 O ATOM 647 NE2 GLN A 44 23.431 2.829 2.978 1.00 0.00 N ATOM 0 H GLN A 44 23.693 -0.915 -0.615 1.00 0.00 H new ATOM 0 HA GLN A 44 23.183 1.730 -1.135 1.00 0.00 H new ATOM 0 HB2 GLN A 44 25.453 0.132 0.127 1.00 0.00 H new ATOM 0 HB3 GLN A 44 25.566 1.878 0.033 1.00 0.00 H new ATOM 0 HG2 GLN A 44 22.963 0.727 1.011 1.00 0.00 H new ATOM 0 HG3 GLN A 44 24.337 0.600 2.092 1.00 0.00 H new ATOM 0 HE21 GLN A 44 23.360 2.039 3.620 1.00 0.00 H new ATOM 0 HE22 GLN A 44 23.280 3.778 3.319 1.00 0.00 H new ATOM 656 N ARG A 45 25.043 2.855 -2.385 1.00 0.00 N ATOM 657 CA ARG A 45 25.683 3.628 -3.441 1.00 0.00 C ATOM 658 C ARG A 45 24.921 3.448 -4.758 1.00 0.00 C ATOM 659 O ARG A 45 25.503 3.133 -5.794 1.00 0.00 O ATOM 660 CB ARG A 45 27.178 3.285 -3.559 1.00 0.00 C ATOM 661 CG ARG A 45 27.936 3.313 -2.221 1.00 0.00 C ATOM 662 CD ARG A 45 27.745 4.605 -1.414 1.00 0.00 C ATOM 663 NE ARG A 45 28.025 5.809 -2.208 1.00 0.00 N ATOM 664 CZ ARG A 45 29.237 6.316 -2.486 1.00 0.00 C ATOM 665 NH1 ARG A 45 30.356 5.712 -2.062 1.00 0.00 N ATOM 666 NH2 ARG A 45 29.315 7.445 -3.201 1.00 0.00 N ATOM 0 H ARG A 45 24.773 3.432 -1.589 1.00 0.00 H new ATOM 0 HA ARG A 45 25.640 4.686 -3.184 1.00 0.00 H new ATOM 0 HB2 ARG A 45 27.279 2.294 -4.001 1.00 0.00 H new ATOM 0 HB3 ARG A 45 27.648 3.989 -4.246 1.00 0.00 H new ATOM 0 HG2 ARG A 45 27.610 2.468 -1.614 1.00 0.00 H new ATOM 0 HG3 ARG A 45 28.999 3.174 -2.416 1.00 0.00 H new ATOM 0 HD2 ARG A 45 26.722 4.649 -1.041 1.00 0.00 H new ATOM 0 HD3 ARG A 45 28.401 4.587 -0.544 1.00 0.00 H new ATOM 0 HE ARG A 45 27.220 6.309 -2.585 1.00 0.00 H new ATOM 0 HH11 ARG A 45 30.296 4.851 -1.518 1.00 0.00 H new ATOM 0 HH12 ARG A 45 31.267 6.113 -2.284 1.00 0.00 H new ATOM 0 HH21 ARG A 45 28.463 7.904 -3.524 1.00 0.00 H new ATOM 0 HH22 ARG A 45 30.226 7.846 -3.423 1.00 0.00 H new ATOM 680 N LYS A 46 23.602 3.669 -4.701 1.00 0.00 N ATOM 681 CA LYS A 46 22.655 3.514 -5.792 1.00 0.00 C ATOM 682 C LYS A 46 22.439 4.889 -6.414 1.00 0.00 C ATOM 683 O LYS A 46 21.319 5.381 -6.531 1.00 0.00 O ATOM 684 CB LYS A 46 21.380 2.895 -5.212 1.00 0.00 C ATOM 685 CG LYS A 46 20.446 2.326 -6.287 1.00 0.00 C ATOM 686 CD LYS A 46 19.473 1.292 -5.702 1.00 0.00 C ATOM 687 CE LYS A 46 18.568 1.878 -4.611 1.00 0.00 C ATOM 688 NZ LYS A 46 17.612 0.873 -4.114 1.00 0.00 N ATOM 0 H LYS A 46 23.150 3.978 -3.840 1.00 0.00 H new ATOM 0 HA LYS A 46 23.008 2.852 -6.583 1.00 0.00 H new ATOM 0 HB2 LYS A 46 21.652 2.100 -4.518 1.00 0.00 H new ATOM 0 HB3 LYS A 46 20.845 3.651 -4.637 1.00 0.00 H new ATOM 0 HG2 LYS A 46 19.882 3.138 -6.746 1.00 0.00 H new ATOM 0 HG3 LYS A 46 21.038 1.863 -7.076 1.00 0.00 H new ATOM 0 HD2 LYS A 46 18.854 0.889 -6.503 1.00 0.00 H new ATOM 0 HD3 LYS A 46 20.041 0.459 -5.288 1.00 0.00 H new ATOM 0 HE2 LYS A 46 19.179 2.242 -3.785 1.00 0.00 H new ATOM 0 HE3 LYS A 46 18.025 2.736 -5.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 16.958 1.319 -3.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 17.072 0.483 -4.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 18.130 0.106 -3.639 1.00 0.00 H new ATOM 702 N ILE A 47 23.571 5.491 -6.783 1.00 0.00 N ATOM 703 CA ILE A 47 23.716 6.845 -7.301 1.00 0.00 C ATOM 704 C ILE A 47 23.480 7.799 -6.126 1.00 0.00 C ATOM 705 O ILE A 47 22.552 8.605 -6.124 1.00 0.00 O ATOM 706 CB ILE A 47 22.829 7.112 -8.540 1.00 0.00 C ATOM 707 CG1 ILE A 47 22.891 5.981 -9.587 1.00 0.00 C ATOM 708 CG2 ILE A 47 23.216 8.447 -9.198 1.00 0.00 C ATOM 709 CD1 ILE A 47 24.302 5.649 -10.084 1.00 0.00 C ATOM 0 H ILE A 47 24.468 5.010 -6.722 1.00 0.00 H new ATOM 0 HA ILE A 47 24.720 7.008 -7.692 1.00 0.00 H new ATOM 0 HB ILE A 47 21.802 7.157 -8.177 1.00 0.00 H new ATOM 0 HG12 ILE A 47 22.450 5.081 -9.157 1.00 0.00 H new ATOM 0 HG13 ILE A 47 22.275 6.261 -10.442 1.00 0.00 H new ATOM 0 HG21 ILE A 47 22.583 8.621 -10.068 1.00 0.00 H new ATOM 0 HG22 ILE A 47 23.080 9.258 -8.483 1.00 0.00 H new ATOM 0 HG23 ILE A 47 24.260 8.410 -9.510 1.00 0.00 H new ATOM 0 HD11 ILE A 47 24.250 4.844 -10.816 1.00 0.00 H new ATOM 0 HD12 ILE A 47 24.742 6.532 -10.547 1.00 0.00 H new ATOM 0 HD13 ILE A 47 24.920 5.335 -9.243 1.00 0.00 H new ATOM 721 N VAL A 48 24.332 7.651 -5.104 1.00 0.00 N ATOM 722 CA VAL A 48 24.322 8.407 -3.862 1.00 0.00 C ATOM 723 C VAL A 48 25.782 8.678 -3.499 1.00 0.00 C ATOM 724 O VAL A 48 26.080 9.824 -3.101 1.00 0.00 O ATOM 725 CB VAL A 48 23.613 7.601 -2.754 1.00 0.00 C ATOM 726 CG1 VAL A 48 23.604 8.381 -1.432 1.00 0.00 C ATOM 727 CG2 VAL A 48 22.164 7.264 -3.131 1.00 0.00 C ATOM 728 OXT VAL A 48 26.583 7.725 -3.631 1.00 0.00 O ATOM 0 H VAL A 48 25.084 6.962 -5.130 1.00 0.00 H new ATOM 0 HA VAL A 48 23.777 9.345 -3.972 1.00 0.00 H new ATOM 0 HB VAL A 48 24.174 6.674 -2.637 1.00 0.00 H new ATOM 0 HG11 VAL A 48 23.099 7.793 -0.666 1.00 0.00 H new ATOM 0 HG12 VAL A 48 24.629 8.580 -1.120 1.00 0.00 H new ATOM 0 HG13 VAL A 48 23.077 9.325 -1.570 1.00 0.00 H new ATOM 0 HG21 VAL A 48 21.701 6.696 -2.324 1.00 0.00 H new ATOM 0 HG22 VAL A 48 21.606 8.186 -3.292 1.00 0.00 H new ATOM 0 HG23 VAL A 48 22.155 6.670 -4.045 1.00 0.00 H new TER 738 VAL A 48