USER MOD reduce.3.24.130724 H: found=0, std=0, add=373, rem=0, adj=12 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 44 GLN : amide:sc= 0.423 K(o=1,f=-2.6) USER MOD Set 1.2: A 46 LYS NZ :NH3+ 162:sc= 0.589 (180deg=0) USER MOD Set 2.1: A 8 CYS SG : rot -27:sc= 0.391 USER MOD Set 2.2: A 9 GLN : amide:sc= 1 X(o=1.4,f=1.1) USER MOD Single : A 1 LEU N :NH3+ -139:sc= 0.0296 (180deg=-0.253) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 MET CE :methyl -178:sc= 0 (180deg=-0.0116) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HE2:sc= 0.342 K(o=0.34,f=-1.7!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 MET CE :methyl -169:sc= -0.0174 (180deg=-0.208) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 169:sc= 1.2 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 14:sc= 0.0901 USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 36 MET CE :methyl -172:sc= 0 (180deg=-0.063) USER MOD Single : A 37 GLN : amide:sc= 0.197 K(o=0.2,f=-2.9!) USER MOD Single : A 40 ASN : amide:sc= 0.769 K(o=0.77,f=0) USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -35.185 3.381 1.140 1.00 0.00 N ATOM 2 CA LEU A 1 -34.933 2.314 2.127 1.00 0.00 C ATOM 3 C LEU A 1 -34.270 2.882 3.382 1.00 0.00 C ATOM 4 O LEU A 1 -33.882 4.049 3.401 1.00 0.00 O ATOM 5 CB LEU A 1 -34.071 1.190 1.528 1.00 0.00 C ATOM 6 CG LEU A 1 -34.595 0.612 0.202 1.00 0.00 C ATOM 7 CD1 LEU A 1 -33.628 -0.473 -0.285 1.00 0.00 C ATOM 8 CD2 LEU A 1 -35.997 0.009 0.355 1.00 0.00 C ATOM 0 H1 LEU A 1 -36.119 3.238 0.705 1.00 0.00 H new ATOM 0 H2 LEU A 1 -35.162 4.306 1.615 1.00 0.00 H new ATOM 0 H3 LEU A 1 -34.452 3.352 0.403 1.00 0.00 H new ATOM 0 HA LEU A 1 -35.897 1.888 2.405 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -33.062 1.571 1.369 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -33.996 0.382 2.256 1.00 0.00 H new ATOM 0 HG LEU A 1 -34.659 1.426 -0.520 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -33.991 -0.889 -1.225 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -32.640 -0.038 -0.438 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -33.564 -1.265 0.461 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -36.329 -0.388 -0.604 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -35.969 -0.795 1.090 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -36.691 0.781 0.688 1.00 0.00 H new ATOM 21 N GLU A 2 -34.139 2.054 4.425 1.00 0.00 N ATOM 22 CA GLU A 2 -33.441 2.396 5.650 1.00 0.00 C ATOM 23 C GLU A 2 -31.947 2.603 5.387 1.00 0.00 C ATOM 24 O GLU A 2 -31.455 2.364 4.285 1.00 0.00 O ATOM 25 CB GLU A 2 -33.722 1.332 6.727 1.00 0.00 C ATOM 26 CG GLU A 2 -32.997 -0.012 6.548 1.00 0.00 C ATOM 27 CD GLU A 2 -33.467 -0.782 5.318 1.00 0.00 C ATOM 28 OE1 GLU A 2 -32.796 -0.741 4.290 1.00 0.00 O ATOM 29 OE2 GLU A 2 -34.644 -1.457 5.447 1.00 0.00 O ATOM 0 H GLU A 2 -34.526 1.110 4.432 1.00 0.00 H new ATOM 0 HA GLU A 2 -33.816 3.346 6.030 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -33.448 1.744 7.698 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -34.795 1.143 6.753 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -31.925 0.167 6.470 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -33.154 -0.625 7.436 1.00 0.00 H new ATOM 37 N GLU A 3 -31.214 3.008 6.430 1.00 0.00 N ATOM 38 CA GLU A 3 -29.798 3.376 6.380 1.00 0.00 C ATOM 39 C GLU A 3 -28.765 2.282 6.110 1.00 0.00 C ATOM 40 O GLU A 3 -27.559 2.488 6.226 1.00 0.00 O ATOM 41 CB GLU A 3 -29.459 4.192 7.623 1.00 0.00 C ATOM 42 CG GLU A 3 -29.497 3.219 8.799 1.00 0.00 C ATOM 43 CD GLU A 3 -29.214 3.881 10.145 1.00 0.00 C ATOM 44 OE1 GLU A 3 -28.980 5.086 10.202 1.00 0.00 O ATOM 45 OE2 GLU A 3 -29.245 3.051 11.226 1.00 0.00 O ATOM 0 H GLU A 3 -31.608 3.091 7.367 1.00 0.00 H new ATOM 0 HA GLU A 3 -29.704 3.963 5.466 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -28.475 4.651 7.530 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -30.176 5.001 7.764 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -30.477 2.744 8.836 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -28.765 2.429 8.631 1.00 0.00 H new ATOM 53 N MET A 4 -29.273 1.135 5.714 1.00 0.00 N ATOM 54 CA MET A 4 -28.532 -0.037 5.278 1.00 0.00 C ATOM 55 C MET A 4 -27.891 0.267 3.923 1.00 0.00 C ATOM 56 O MET A 4 -26.756 -0.126 3.660 1.00 0.00 O ATOM 57 CB MET A 4 -29.479 -1.240 5.201 1.00 0.00 C ATOM 58 CG MET A 4 -28.738 -2.538 4.868 1.00 0.00 C ATOM 59 SD MET A 4 -29.808 -3.999 4.836 1.00 0.00 S ATOM 60 CE MET A 4 -28.579 -5.263 4.427 1.00 0.00 C ATOM 0 H MET A 4 -30.281 0.983 5.685 1.00 0.00 H new ATOM 0 HA MET A 4 -27.742 -0.283 5.988 1.00 0.00 H new ATOM 0 HB2 MET A 4 -29.998 -1.354 6.153 1.00 0.00 H new ATOM 0 HB3 MET A 4 -30.240 -1.053 4.443 1.00 0.00 H new ATOM 0 HG2 MET A 4 -28.255 -2.431 3.897 1.00 0.00 H new ATOM 0 HG3 MET A 4 -27.948 -2.693 5.602 1.00 0.00 H new ATOM 0 HE1 MET A 4 -29.065 -6.237 4.365 1.00 0.00 H new ATOM 0 HE2 MET A 4 -28.119 -5.026 3.468 1.00 0.00 H new ATOM 0 HE3 MET A 4 -27.812 -5.289 5.201 1.00 0.00 H new ATOM 70 N MET A 5 -28.625 1.005 3.082 1.00 0.00 N ATOM 71 CA MET A 5 -28.171 1.495 1.797 1.00 0.00 C ATOM 72 C MET A 5 -27.031 2.503 1.955 1.00 0.00 C ATOM 73 O MET A 5 -26.239 2.685 1.036 1.00 0.00 O ATOM 74 CB MET A 5 -29.367 2.033 1.011 1.00 0.00 C ATOM 75 CG MET A 5 -29.759 3.400 1.551 1.00 0.00 C ATOM 76 SD MET A 5 -31.359 4.060 1.012 1.00 0.00 S ATOM 77 CE MET A 5 -31.104 4.102 -0.780 1.00 0.00 C ATOM 0 H MET A 5 -29.584 1.281 3.295 1.00 0.00 H new ATOM 0 HA MET A 5 -27.744 0.677 1.217 1.00 0.00 H new ATOM 0 HB2 MET A 5 -29.116 2.107 -0.047 1.00 0.00 H new ATOM 0 HB3 MET A 5 -30.208 1.344 1.092 1.00 0.00 H new ATOM 0 HG2 MET A 5 -29.762 3.348 2.640 1.00 0.00 H new ATOM 0 HG3 MET A 5 -28.984 4.113 1.268 1.00 0.00 H new ATOM 0 HE1 MET A 5 -31.987 4.520 -1.263 1.00 0.00 H new ATOM 0 HE2 MET A 5 -30.237 4.722 -1.010 1.00 0.00 H new ATOM 0 HE3 MET A 5 -30.934 3.090 -1.147 1.00 0.00 H new ATOM 87 N THR A 6 -26.945 3.159 3.117 1.00 0.00 N ATOM 88 CA THR A 6 -25.850 4.061 3.437 1.00 0.00 C ATOM 89 C THR A 6 -24.682 3.275 4.033 1.00 0.00 C ATOM 90 O THR A 6 -23.526 3.557 3.724 1.00 0.00 O ATOM 91 CB THR A 6 -26.334 5.164 4.383 1.00 0.00 C ATOM 92 OG1 THR A 6 -27.542 5.718 3.902 1.00 0.00 O ATOM 93 CG2 THR A 6 -25.271 6.262 4.458 1.00 0.00 C ATOM 0 H THR A 6 -27.639 3.074 3.860 1.00 0.00 H new ATOM 0 HA THR A 6 -25.497 4.541 2.524 1.00 0.00 H new ATOM 0 HB THR A 6 -26.504 4.740 5.373 1.00 0.00 H new ATOM 0 HG1 THR A 6 -27.846 6.421 4.513 1.00 0.00 H new ATOM 0 HG21 THR A 6 -25.609 7.051 5.130 1.00 0.00 H new ATOM 0 HG22 THR A 6 -24.338 5.841 4.833 1.00 0.00 H new ATOM 0 HG23 THR A 6 -25.107 6.678 3.464 1.00 0.00 H new ATOM 101 N ALA A 7 -24.998 2.291 4.884 1.00 0.00 N ATOM 102 CA ALA A 7 -24.039 1.472 5.618 1.00 0.00 C ATOM 103 C ALA A 7 -23.051 0.726 4.716 1.00 0.00 C ATOM 104 O ALA A 7 -21.994 0.315 5.191 1.00 0.00 O ATOM 105 CB ALA A 7 -24.783 0.490 6.527 1.00 0.00 C ATOM 0 H ALA A 7 -25.966 2.038 5.084 1.00 0.00 H new ATOM 0 HA ALA A 7 -23.439 2.156 6.218 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -24.062 -0.119 7.072 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -25.399 1.045 7.235 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -25.419 -0.156 5.922 1.00 0.00 H new ATOM 111 N CYS A 8 -23.380 0.540 3.432 1.00 0.00 N ATOM 112 CA CYS A 8 -22.506 -0.042 2.445 1.00 0.00 C ATOM 113 C CYS A 8 -21.631 1.083 1.901 1.00 0.00 C ATOM 114 O CYS A 8 -21.115 1.913 2.648 1.00 0.00 O ATOM 115 CB CYS A 8 -23.351 -0.874 1.456 1.00 0.00 C ATOM 116 SG CYS A 8 -24.552 0.111 0.524 1.00 0.00 S ATOM 0 H CYS A 8 -24.291 0.803 3.055 1.00 0.00 H new ATOM 0 HA CYS A 8 -21.798 -0.778 2.826 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -22.685 -1.378 0.756 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -23.880 -1.651 2.007 1.00 0.00 H new ATOM 0 HG CYS A 8 -24.887 1.158 1.218 1.00 0.00 H new ATOM 122 N GLN A 9 -21.452 1.028 0.595 1.00 0.00 N ATOM 123 CA GLN A 9 -20.619 1.831 -0.289 1.00 0.00 C ATOM 124 C GLN A 9 -19.973 3.059 0.373 1.00 0.00 C ATOM 125 O GLN A 9 -20.656 4.004 0.764 1.00 0.00 O ATOM 126 CB GLN A 9 -21.378 2.140 -1.592 1.00 0.00 C ATOM 127 CG GLN A 9 -22.300 3.370 -1.634 1.00 0.00 C ATOM 128 CD GLN A 9 -23.555 3.242 -0.771 1.00 0.00 C ATOM 129 OE1 GLN A 9 -24.611 2.888 -1.287 1.00 0.00 O ATOM 130 NE2 GLN A 9 -23.460 3.564 0.523 1.00 0.00 N ATOM 0 H GLN A 9 -21.955 0.324 0.055 1.00 0.00 H new ATOM 0 HA GLN A 9 -19.749 1.227 -0.547 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -20.640 2.253 -2.386 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -21.981 1.266 -1.839 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -21.736 4.244 -1.308 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -22.599 3.551 -2.666 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -22.563 3.853 0.912 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -24.285 3.520 1.121 1.00 0.00 H new ATOM 139 N GLY A 10 -18.644 3.021 0.525 1.00 0.00 N ATOM 140 CA GLY A 10 -17.867 4.036 1.220 1.00 0.00 C ATOM 141 C GLY A 10 -16.958 3.354 2.235 1.00 0.00 C ATOM 142 O GLY A 10 -15.738 3.501 2.171 1.00 0.00 O ATOM 0 H GLY A 10 -18.071 2.262 0.156 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -17.273 4.609 0.508 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -18.530 4.740 1.722 1.00 0.00 H new ATOM 146 N VAL A 11 -17.559 2.588 3.154 1.00 0.00 N ATOM 147 CA VAL A 11 -16.839 1.780 4.130 1.00 0.00 C ATOM 148 C VAL A 11 -16.316 0.483 3.501 1.00 0.00 C ATOM 149 O VAL A 11 -15.276 -0.025 3.914 1.00 0.00 O ATOM 150 CB VAL A 11 -17.693 1.568 5.383 1.00 0.00 C ATOM 151 CG1 VAL A 11 -18.766 0.526 5.120 1.00 0.00 C ATOM 152 CG2 VAL A 11 -16.842 1.138 6.586 1.00 0.00 C ATOM 0 H VAL A 11 -18.573 2.515 3.237 1.00 0.00 H new ATOM 0 HA VAL A 11 -15.949 2.318 4.457 1.00 0.00 H new ATOM 0 HB VAL A 11 -18.161 2.523 5.623 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -19.365 0.386 6.020 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -19.408 0.862 4.305 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -18.296 -0.419 4.846 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -17.485 0.998 7.455 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -16.334 0.202 6.356 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -16.102 1.909 6.802 1.00 0.00 H new ATOM 162 N GLY A 12 -17.025 -0.036 2.491 1.00 0.00 N ATOM 163 CA GLY A 12 -16.637 -1.224 1.747 1.00 0.00 C ATOM 164 C GLY A 12 -17.206 -1.177 0.331 1.00 0.00 C ATOM 165 O GLY A 12 -17.769 -2.160 -0.145 1.00 0.00 O ATOM 0 H GLY A 12 -17.902 0.373 2.167 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -15.550 -1.296 1.706 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -16.997 -2.116 2.261 1.00 0.00 H new ATOM 169 N GLY A 13 -17.047 -0.029 -0.340 1.00 0.00 N ATOM 170 CA GLY A 13 -17.463 0.177 -1.719 1.00 0.00 C ATOM 171 C GLY A 13 -16.337 -0.161 -2.701 1.00 0.00 C ATOM 172 O GLY A 13 -15.259 -0.578 -2.278 1.00 0.00 O ATOM 0 H GLY A 13 -16.615 0.796 0.077 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -18.333 -0.443 -1.934 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -17.769 1.214 -1.857 1.00 0.00 H new ATOM 176 N PRO A 14 -16.563 0.043 -4.010 1.00 0.00 N ATOM 177 CA PRO A 14 -15.549 -0.132 -5.044 1.00 0.00 C ATOM 178 C PRO A 14 -14.334 0.738 -4.749 1.00 0.00 C ATOM 179 O PRO A 14 -13.216 0.251 -4.599 1.00 0.00 O ATOM 180 CB PRO A 14 -16.218 0.297 -6.354 1.00 0.00 C ATOM 181 CG PRO A 14 -17.473 1.075 -5.956 1.00 0.00 C ATOM 182 CD PRO A 14 -17.817 0.516 -4.578 1.00 0.00 C ATOM 0 HA PRO A 14 -15.195 -1.162 -5.094 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -15.548 0.917 -6.949 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -16.474 -0.570 -6.963 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -17.285 2.148 -5.918 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -18.285 0.918 -6.667 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -18.266 1.283 -3.947 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -18.540 -0.296 -4.656 1.00 0.00 H new ATOM 190 N GLY A 15 -14.602 2.038 -4.639 1.00 0.00 N ATOM 191 CA GLY A 15 -13.648 3.069 -4.258 1.00 0.00 C ATOM 192 C GLY A 15 -12.868 2.724 -2.983 1.00 0.00 C ATOM 193 O GLY A 15 -11.719 3.137 -2.847 1.00 0.00 O ATOM 0 H GLY A 15 -15.532 2.414 -4.822 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -12.945 3.225 -5.076 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -14.178 4.010 -4.109 1.00 0.00 H new ATOM 197 N HIS A 16 -13.474 1.974 -2.051 1.00 0.00 N ATOM 198 CA HIS A 16 -12.813 1.543 -0.827 1.00 0.00 C ATOM 199 C HIS A 16 -11.946 0.314 -1.064 1.00 0.00 C ATOM 200 O HIS A 16 -10.871 0.220 -0.481 1.00 0.00 O ATOM 201 CB HIS A 16 -13.846 1.304 0.278 1.00 0.00 C ATOM 202 CG HIS A 16 -13.240 1.142 1.650 1.00 0.00 C ATOM 203 ND1 HIS A 16 -13.336 2.116 2.631 1.00 0.00 N ATOM 204 CD2 HIS A 16 -12.555 0.080 2.183 1.00 0.00 C ATOM 205 CE1 HIS A 16 -12.677 1.644 3.701 1.00 0.00 C ATOM 206 NE2 HIS A 16 -12.191 0.413 3.473 1.00 0.00 N ATOM 0 H HIS A 16 -14.439 1.653 -2.132 1.00 0.00 H new ATOM 0 HA HIS A 16 -12.145 2.340 -0.499 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -14.546 2.140 0.296 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -14.422 0.411 0.037 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -13.813 3.014 2.555 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -12.338 -0.852 1.682 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -12.553 2.185 4.627 1.00 0.00 H new ATOM 215 N LYS A 17 -12.389 -0.625 -1.905 1.00 0.00 N ATOM 216 CA LYS A 17 -11.564 -1.765 -2.278 1.00 0.00 C ATOM 217 C LYS A 17 -10.297 -1.238 -2.962 1.00 0.00 C ATOM 218 O LYS A 17 -9.203 -1.753 -2.739 1.00 0.00 O ATOM 219 CB LYS A 17 -12.367 -2.709 -3.181 1.00 0.00 C ATOM 220 CG LYS A 17 -11.661 -4.045 -3.466 1.00 0.00 C ATOM 221 CD LYS A 17 -12.119 -5.193 -2.554 1.00 0.00 C ATOM 222 CE LYS A 17 -11.816 -4.952 -1.071 1.00 0.00 C ATOM 223 NZ LYS A 17 -12.115 -6.145 -0.261 1.00 0.00 N ATOM 0 H LYS A 17 -13.313 -0.614 -2.337 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.267 -2.340 -1.401 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -13.331 -2.911 -2.714 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -12.570 -2.207 -4.127 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -11.838 -4.325 -4.504 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.586 -3.909 -3.352 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -13.192 -5.340 -2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.632 -6.115 -2.871 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.767 -4.683 -0.952 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.404 -4.108 -0.710 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.899 -5.950 0.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -13.122 -6.386 -0.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.535 -6.943 -0.591 1.00 0.00 H new ATOM 237 N ALA A 18 -10.456 -0.163 -3.744 1.00 0.00 N ATOM 238 CA ALA A 18 -9.376 0.552 -4.395 1.00 0.00 C ATOM 239 C ALA A 18 -8.533 1.313 -3.372 1.00 0.00 C ATOM 240 O ALA A 18 -7.322 1.406 -3.550 1.00 0.00 O ATOM 241 CB ALA A 18 -9.952 1.505 -5.442 1.00 0.00 C ATOM 0 H ALA A 18 -11.373 0.238 -3.941 1.00 0.00 H new ATOM 0 HA ALA A 18 -8.723 -0.167 -4.891 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -9.139 2.042 -5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.509 0.935 -6.185 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -10.619 2.218 -4.957 1.00 0.00 H new ATOM 247 N ARG A 19 -9.144 1.850 -2.304 1.00 0.00 N ATOM 248 CA ARG A 19 -8.394 2.554 -1.269 1.00 0.00 C ATOM 249 C ARG A 19 -7.502 1.578 -0.498 1.00 0.00 C ATOM 250 O ARG A 19 -6.348 1.883 -0.199 1.00 0.00 O ATOM 251 CB ARG A 19 -9.364 3.296 -0.343 1.00 0.00 C ATOM 252 CG ARG A 19 -8.628 4.189 0.665 1.00 0.00 C ATOM 253 CD ARG A 19 -9.604 4.966 1.556 1.00 0.00 C ATOM 254 NE ARG A 19 -10.385 5.951 0.789 1.00 0.00 N ATOM 255 CZ ARG A 19 -11.664 5.832 0.388 1.00 0.00 C ATOM 256 NH1 ARG A 19 -12.376 4.725 0.641 1.00 0.00 N ATOM 257 NH2 ARG A 19 -12.237 6.841 -0.282 1.00 0.00 N ATOM 0 H ARG A 19 -10.150 1.807 -2.141 1.00 0.00 H new ATOM 0 HA ARG A 19 -7.739 3.292 -1.732 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -10.041 3.906 -0.941 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -9.977 2.573 0.194 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -7.978 3.575 1.288 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -7.988 4.890 0.130 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -10.282 4.268 2.046 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.049 5.477 2.343 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.906 6.815 0.535 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.950 3.949 1.148 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -13.344 4.658 0.327 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.704 7.687 -0.483 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.206 6.763 -0.591 1.00 0.00 H new ATOM 271 N VAL A 20 -8.044 0.397 -0.192 1.00 0.00 N ATOM 272 CA VAL A 20 -7.349 -0.659 0.529 1.00 0.00 C ATOM 273 C VAL A 20 -6.230 -1.220 -0.337 1.00 0.00 C ATOM 274 O VAL A 20 -5.130 -1.462 0.158 1.00 0.00 O ATOM 275 CB VAL A 20 -8.348 -1.731 0.994 1.00 0.00 C ATOM 276 CG1 VAL A 20 -7.647 -2.990 1.521 1.00 0.00 C ATOM 277 CG2 VAL A 20 -9.233 -1.166 2.112 1.00 0.00 C ATOM 0 H VAL A 20 -9.000 0.148 -0.447 1.00 0.00 H new ATOM 0 HA VAL A 20 -6.885 -0.257 1.430 1.00 0.00 H new ATOM 0 HB VAL A 20 -8.946 -2.008 0.125 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.395 -3.717 1.837 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.032 -3.422 0.731 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.015 -2.727 2.369 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -9.939 -1.930 2.438 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -8.609 -0.866 2.954 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -9.781 -0.300 1.740 1.00 0.00 H new ATOM 287 N LEU A 21 -6.497 -1.397 -1.634 1.00 0.00 N ATOM 288 CA LEU A 21 -5.472 -1.819 -2.563 1.00 0.00 C ATOM 289 C LEU A 21 -4.365 -0.775 -2.593 1.00 0.00 C ATOM 290 O LEU A 21 -3.217 -1.140 -2.408 1.00 0.00 O ATOM 291 CB LEU A 21 -6.062 -2.027 -3.955 1.00 0.00 C ATOM 292 CG LEU A 21 -4.980 -2.416 -4.975 1.00 0.00 C ATOM 293 CD1 LEU A 21 -4.451 -3.837 -4.742 1.00 0.00 C ATOM 294 CD2 LEU A 21 -5.608 -2.322 -6.357 1.00 0.00 C ATOM 0 H LEU A 21 -7.415 -1.252 -2.054 1.00 0.00 H new ATOM 0 HA LEU A 21 -5.055 -2.771 -2.235 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.823 -2.806 -3.916 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -6.558 -1.113 -4.281 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.129 -1.742 -4.872 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -3.689 -4.068 -5.486 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.017 -3.905 -3.745 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.271 -4.549 -4.830 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -4.869 -2.592 -7.112 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -6.455 -3.005 -6.419 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.950 -1.302 -6.532 1.00 0.00 H new ATOM 306 N ALA A 22 -4.691 0.504 -2.812 1.00 0.00 N ATOM 307 CA ALA A 22 -3.715 1.588 -2.871 1.00 0.00 C ATOM 308 C ALA A 22 -2.802 1.606 -1.640 1.00 0.00 C ATOM 309 O ALA A 22 -1.606 1.863 -1.767 1.00 0.00 O ATOM 310 CB ALA A 22 -4.437 2.927 -3.036 1.00 0.00 C ATOM 0 H ALA A 22 -5.652 0.815 -2.954 1.00 0.00 H new ATOM 0 HA ALA A 22 -3.074 1.418 -3.736 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -3.704 3.733 -3.079 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -5.019 2.916 -3.958 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -5.103 3.088 -2.188 1.00 0.00 H new ATOM 316 N GLU A 23 -3.358 1.301 -0.461 1.00 0.00 N ATOM 317 CA GLU A 23 -2.612 1.191 0.784 1.00 0.00 C ATOM 318 C GLU A 23 -1.600 0.052 0.688 1.00 0.00 C ATOM 319 O GLU A 23 -0.432 0.205 1.038 1.00 0.00 O ATOM 320 CB GLU A 23 -3.596 0.934 1.929 1.00 0.00 C ATOM 321 CG GLU A 23 -2.971 1.243 3.293 1.00 0.00 C ATOM 322 CD GLU A 23 -3.946 0.938 4.426 1.00 0.00 C ATOM 323 OE1 GLU A 23 -3.729 -0.014 5.172 1.00 0.00 O ATOM 324 OE2 GLU A 23 -5.022 1.769 4.527 1.00 0.00 O ATOM 0 H GLU A 23 -4.356 1.122 -0.351 1.00 0.00 H new ATOM 0 HA GLU A 23 -2.068 2.117 0.972 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.486 1.548 1.789 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.920 -0.107 1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -2.063 0.654 3.422 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.679 2.292 3.333 1.00 0.00 H new ATOM 332 N ALA A 24 -2.070 -1.100 0.210 1.00 0.00 N ATOM 333 CA ALA A 24 -1.264 -2.306 0.108 1.00 0.00 C ATOM 334 C ALA A 24 -0.212 -2.178 -0.988 1.00 0.00 C ATOM 335 O ALA A 24 0.897 -2.668 -0.828 1.00 0.00 O ATOM 336 CB ALA A 24 -2.155 -3.526 -0.135 1.00 0.00 C ATOM 0 H ALA A 24 -3.028 -1.218 -0.118 1.00 0.00 H new ATOM 0 HA ALA A 24 -0.741 -2.442 1.054 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -1.536 -4.420 -0.209 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.854 -3.637 0.694 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -2.710 -3.392 -1.063 1.00 0.00 H new ATOM 342 N MET A 25 -0.527 -1.483 -2.080 1.00 0.00 N ATOM 343 CA MET A 25 0.393 -1.192 -3.160 1.00 0.00 C ATOM 344 C MET A 25 1.338 -0.047 -2.798 1.00 0.00 C ATOM 345 O MET A 25 2.120 0.393 -3.638 1.00 0.00 O ATOM 346 CB MET A 25 -0.418 -0.862 -4.411 1.00 0.00 C ATOM 347 CG MET A 25 -1.280 -2.036 -4.887 1.00 0.00 C ATOM 348 SD MET A 25 -0.398 -3.515 -5.460 1.00 0.00 S ATOM 349 CE MET A 25 0.511 -2.841 -6.875 1.00 0.00 C ATOM 0 H MET A 25 -1.459 -1.099 -2.235 1.00 0.00 H new ATOM 0 HA MET A 25 1.019 -2.065 -3.346 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.060 -0.005 -4.207 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.261 -0.568 -5.211 1.00 0.00 H new ATOM 0 HG2 MET A 25 -1.939 -2.328 -4.069 1.00 0.00 H new ATOM 0 HG3 MET A 25 -1.917 -1.684 -5.699 1.00 0.00 H new ATOM 0 HE1 MET A 25 0.946 -3.658 -7.451 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.171 -2.273 -7.508 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.306 -2.186 -6.518 1.00 0.00 H new ATOM 359 N SER A 26 1.253 0.447 -1.560 1.00 0.00 N ATOM 360 CA SER A 26 2.164 1.431 -1.008 1.00 0.00 C ATOM 361 C SER A 26 3.060 0.687 -0.014 1.00 0.00 C ATOM 362 O SER A 26 4.243 0.991 0.085 1.00 0.00 O ATOM 363 CB SER A 26 1.402 2.592 -0.357 1.00 0.00 C ATOM 364 OG SER A 26 2.308 3.595 0.051 1.00 0.00 O ATOM 0 H SER A 26 0.527 0.161 -0.903 1.00 0.00 H new ATOM 0 HA SER A 26 2.772 1.890 -1.788 1.00 0.00 H new ATOM 0 HB2 SER A 26 0.682 3.006 -1.062 1.00 0.00 H new ATOM 0 HB3 SER A 26 0.836 2.231 0.501 1.00 0.00 H new ATOM 0 HG SER A 26 1.814 4.334 0.464 1.00 0.00 H new ATOM 370 N GLN A 27 2.497 -0.305 0.690 1.00 0.00 N ATOM 371 CA GLN A 27 3.130 -1.068 1.757 1.00 0.00 C ATOM 372 C GLN A 27 3.988 -2.221 1.229 1.00 0.00 C ATOM 373 O GLN A 27 5.092 -2.447 1.720 1.00 0.00 O ATOM 374 CB GLN A 27 2.011 -1.632 2.649 1.00 0.00 C ATOM 375 CG GLN A 27 2.547 -2.100 4.005 1.00 0.00 C ATOM 376 CD GLN A 27 1.422 -2.629 4.890 1.00 0.00 C ATOM 377 OE1 GLN A 27 1.062 -2.003 5.884 1.00 0.00 O ATOM 378 NE2 GLN A 27 0.862 -3.786 4.532 1.00 0.00 N ATOM 0 H GLN A 27 1.538 -0.607 0.516 1.00 0.00 H new ATOM 0 HA GLN A 27 3.798 -0.407 2.309 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.249 -0.868 2.803 1.00 0.00 H new ATOM 0 HB3 GLN A 27 1.527 -2.467 2.142 1.00 0.00 H new ATOM 0 HG2 GLN A 27 3.293 -2.881 3.855 1.00 0.00 H new ATOM 0 HG3 GLN A 27 3.049 -1.272 4.506 1.00 0.00 H new ATOM 0 HE21 GLN A 27 1.190 -4.275 3.699 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.106 -4.181 5.091 1.00 0.00 H new ATOM 387 N VAL A 28 3.469 -2.980 0.258 1.00 0.00 N ATOM 388 CA VAL A 28 4.154 -4.125 -0.332 1.00 0.00 C ATOM 389 C VAL A 28 5.369 -3.573 -1.064 1.00 0.00 C ATOM 390 O VAL A 28 6.504 -3.997 -0.861 1.00 0.00 O ATOM 391 CB VAL A 28 3.194 -4.869 -1.275 1.00 0.00 C ATOM 392 CG1 VAL A 28 3.916 -5.958 -2.079 1.00 0.00 C ATOM 393 CG2 VAL A 28 2.052 -5.520 -0.483 1.00 0.00 C ATOM 0 H VAL A 28 2.547 -2.810 -0.143 1.00 0.00 H new ATOM 0 HA VAL A 28 4.476 -4.847 0.418 1.00 0.00 H new ATOM 0 HB VAL A 28 2.794 -4.127 -1.966 1.00 0.00 H new ATOM 0 HG11 VAL A 28 3.203 -6.460 -2.733 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.703 -5.504 -2.681 1.00 0.00 H new ATOM 0 HG13 VAL A 28 4.355 -6.684 -1.395 1.00 0.00 H new ATOM 0 HG21 VAL A 28 1.384 -6.041 -1.169 1.00 0.00 H new ATOM 0 HG22 VAL A 28 2.465 -6.231 0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 28 1.495 -4.750 0.051 1.00 0.00 H new ATOM 403 N THR A 29 5.095 -2.563 -1.884 1.00 0.00 N ATOM 404 CA THR A 29 5.990 -1.755 -2.633 1.00 0.00 C ATOM 405 C THR A 29 7.036 -1.093 -1.730 1.00 0.00 C ATOM 406 O THR A 29 8.188 -0.970 -2.135 1.00 0.00 O ATOM 407 CB THR A 29 5.013 -0.801 -3.322 1.00 0.00 C ATOM 408 OG1 THR A 29 3.940 -1.549 -3.873 1.00 0.00 O ATOM 409 CG2 THR A 29 5.647 -0.096 -4.478 1.00 0.00 C ATOM 0 H THR A 29 4.128 -2.278 -2.041 1.00 0.00 H new ATOM 0 HA THR A 29 6.622 -2.279 -3.351 1.00 0.00 H new ATOM 0 HB THR A 29 4.688 -0.082 -2.570 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.230 -0.938 -4.162 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.920 0.572 -4.940 1.00 0.00 H new ATOM 0 HG22 THR A 29 6.501 0.484 -4.127 1.00 0.00 H new ATOM 0 HG23 THR A 29 5.983 -0.829 -5.211 1.00 0.00 H new ATOM 417 N ASN A 30 6.661 -0.716 -0.498 1.00 0.00 N ATOM 418 CA ASN A 30 7.600 -0.184 0.484 1.00 0.00 C ATOM 419 C ASN A 30 8.521 -1.290 0.985 1.00 0.00 C ATOM 420 O ASN A 30 9.708 -1.056 1.159 1.00 0.00 O ATOM 421 CB ASN A 30 6.898 0.453 1.685 1.00 0.00 C ATOM 422 CG ASN A 30 7.898 1.019 2.693 1.00 0.00 C ATOM 423 OD1 ASN A 30 8.061 0.473 3.781 1.00 0.00 O ATOM 424 ND2 ASN A 30 8.576 2.111 2.336 1.00 0.00 N ATOM 0 H ASN A 30 5.700 -0.774 -0.162 1.00 0.00 H new ATOM 0 HA ASN A 30 8.173 0.592 -0.023 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.239 1.250 1.340 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.269 -0.291 2.175 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.257 2.520 2.976 1.00 0.00 H new ATOM 0 HD22 ASN A 30 8.413 2.537 1.423 1.00 0.00 H new ATOM 431 N SER A 31 7.991 -2.490 1.226 1.00 0.00 N ATOM 432 CA SER A 31 8.793 -3.616 1.690 1.00 0.00 C ATOM 433 C SER A 31 9.875 -3.928 0.654 1.00 0.00 C ATOM 434 O SER A 31 11.017 -4.210 1.009 1.00 0.00 O ATOM 435 CB SER A 31 7.901 -4.828 1.982 1.00 0.00 C ATOM 436 OG SER A 31 8.654 -5.846 2.607 1.00 0.00 O ATOM 0 H SER A 31 7.001 -2.705 1.105 1.00 0.00 H new ATOM 0 HA SER A 31 9.287 -3.357 2.626 1.00 0.00 H new ATOM 0 HB2 SER A 31 7.071 -4.532 2.624 1.00 0.00 H new ATOM 0 HB3 SER A 31 7.468 -5.203 1.054 1.00 0.00 H new ATOM 0 HG SER A 31 8.075 -6.615 2.791 1.00 0.00 H new ATOM 442 N ALA A 32 9.515 -3.816 -0.630 1.00 0.00 N ATOM 443 CA ALA A 32 10.450 -3.968 -1.734 1.00 0.00 C ATOM 444 C ALA A 32 11.396 -2.769 -1.811 1.00 0.00 C ATOM 445 O ALA A 32 12.562 -2.933 -2.151 1.00 0.00 O ATOM 446 CB ALA A 32 9.686 -4.148 -3.046 1.00 0.00 C ATOM 0 H ALA A 32 8.560 -3.616 -0.926 1.00 0.00 H new ATOM 0 HA ALA A 32 11.055 -4.858 -1.561 1.00 0.00 H new ATOM 0 HB1 ALA A 32 10.394 -4.261 -3.867 1.00 0.00 H new ATOM 0 HB2 ALA A 32 9.059 -5.037 -2.983 1.00 0.00 H new ATOM 0 HB3 ALA A 32 9.059 -3.274 -3.225 1.00 0.00 H new ATOM 452 N THR A 33 10.934 -1.561 -1.472 1.00 0.00 N ATOM 453 CA THR A 33 11.811 -0.396 -1.419 1.00 0.00 C ATOM 454 C THR A 33 12.835 -0.560 -0.293 1.00 0.00 C ATOM 455 O THR A 33 13.977 -0.146 -0.432 1.00 0.00 O ATOM 456 CB THR A 33 10.997 0.910 -1.292 1.00 0.00 C ATOM 457 OG1 THR A 33 11.357 1.794 -2.333 1.00 0.00 O ATOM 458 CG2 THR A 33 11.141 1.665 0.039 1.00 0.00 C ATOM 0 H THR A 33 9.961 -1.369 -1.232 1.00 0.00 H new ATOM 0 HA THR A 33 12.362 -0.324 -2.357 1.00 0.00 H new ATOM 0 HB THR A 33 9.957 0.588 -1.347 1.00 0.00 H new ATOM 0 HG1 THR A 33 11.866 1.307 -3.014 1.00 0.00 H new ATOM 0 HG21 THR A 33 10.526 2.565 0.015 1.00 0.00 H new ATOM 0 HG22 THR A 33 10.815 1.024 0.858 1.00 0.00 H new ATOM 0 HG23 THR A 33 12.184 1.943 0.189 1.00 0.00 H new ATOM 466 N ILE A 34 12.447 -1.200 0.811 1.00 0.00 N ATOM 467 CA ILE A 34 13.342 -1.503 1.920 1.00 0.00 C ATOM 468 C ILE A 34 14.303 -2.630 1.533 1.00 0.00 C ATOM 469 O ILE A 34 15.239 -2.886 2.277 1.00 0.00 O ATOM 470 CB ILE A 34 12.531 -1.777 3.203 1.00 0.00 C ATOM 471 CG1 ILE A 34 11.810 -0.508 3.696 1.00 0.00 C ATOM 472 CG2 ILE A 34 13.361 -2.337 4.367 1.00 0.00 C ATOM 473 CD1 ILE A 34 12.706 0.662 4.119 1.00 0.00 C ATOM 0 H ILE A 34 11.491 -1.525 0.958 1.00 0.00 H new ATOM 0 HA ILE A 34 13.969 -0.639 2.143 1.00 0.00 H new ATOM 0 HB ILE A 34 11.813 -2.541 2.907 1.00 0.00 H new ATOM 0 HG12 ILE A 34 11.147 -0.162 2.903 1.00 0.00 H new ATOM 0 HG13 ILE A 34 11.180 -0.780 4.543 1.00 0.00 H new ATOM 0 HG21 ILE A 34 12.714 -2.501 5.229 1.00 0.00 H new ATOM 0 HG22 ILE A 34 13.815 -3.282 4.069 1.00 0.00 H new ATOM 0 HG23 ILE A 34 14.144 -1.626 4.631 1.00 0.00 H new ATOM 0 HD11 ILE A 34 12.085 1.496 4.446 1.00 0.00 H new ATOM 0 HD12 ILE A 34 13.352 0.348 4.939 1.00 0.00 H new ATOM 0 HD13 ILE A 34 13.319 0.975 3.274 1.00 0.00 H new ATOM 485 N MET A 35 14.118 -3.276 0.375 1.00 0.00 N ATOM 486 CA MET A 35 15.038 -4.273 -0.150 1.00 0.00 C ATOM 487 C MET A 35 15.903 -3.676 -1.275 1.00 0.00 C ATOM 488 O MET A 35 17.045 -4.099 -1.442 1.00 0.00 O ATOM 489 CB MET A 35 14.270 -5.537 -0.470 1.00 0.00 C ATOM 490 CG MET A 35 14.094 -5.749 -1.947 1.00 0.00 C ATOM 491 SD MET A 35 15.366 -6.721 -2.797 1.00 0.00 S ATOM 492 CE MET A 35 14.633 -6.780 -4.450 1.00 0.00 C ATOM 0 H MET A 35 13.311 -3.113 -0.227 1.00 0.00 H new ATOM 0 HA MET A 35 15.776 -4.577 0.592 1.00 0.00 H new ATOM 0 HB2 MET A 35 14.793 -6.393 -0.044 1.00 0.00 H new ATOM 0 HB3 MET A 35 13.290 -5.493 0.006 1.00 0.00 H new ATOM 0 HG2 MET A 35 13.132 -6.236 -2.107 1.00 0.00 H new ATOM 0 HG3 MET A 35 14.039 -4.771 -2.425 1.00 0.00 H new ATOM 0 HE1 MET A 35 15.284 -7.345 -5.117 1.00 0.00 H new ATOM 0 HE2 MET A 35 13.658 -7.265 -4.399 1.00 0.00 H new ATOM 0 HE3 MET A 35 14.514 -5.766 -4.832 1.00 0.00 H new ATOM 502 N MET A 36 15.396 -2.677 -2.023 1.00 0.00 N ATOM 503 CA MET A 36 16.127 -2.022 -3.095 1.00 0.00 C ATOM 504 C MET A 36 17.146 -1.056 -2.480 1.00 0.00 C ATOM 505 O MET A 36 18.285 -0.966 -2.931 1.00 0.00 O ATOM 506 CB MET A 36 15.128 -1.381 -4.077 1.00 0.00 C ATOM 507 CG MET A 36 14.697 0.036 -3.716 1.00 0.00 C ATOM 508 SD MET A 36 13.498 0.811 -4.836 1.00 0.00 S ATOM 509 CE MET A 36 14.526 1.045 -6.309 1.00 0.00 C ATOM 0 H MET A 36 14.455 -2.307 -1.888 1.00 0.00 H new ATOM 0 HA MET A 36 16.705 -2.729 -3.690 1.00 0.00 H new ATOM 0 HB2 MET A 36 15.575 -1.368 -5.071 1.00 0.00 H new ATOM 0 HB3 MET A 36 14.241 -2.012 -4.135 1.00 0.00 H new ATOM 0 HG2 MET A 36 14.270 0.021 -2.713 1.00 0.00 H new ATOM 0 HG3 MET A 36 15.586 0.666 -3.675 1.00 0.00 H new ATOM 0 HE1 MET A 36 13.981 1.639 -7.043 1.00 0.00 H new ATOM 0 HE2 MET A 36 15.444 1.563 -6.033 1.00 0.00 H new ATOM 0 HE3 MET A 36 14.772 0.074 -6.739 1.00 0.00 H new ATOM 519 N GLN A 37 16.714 -0.357 -1.425 1.00 0.00 N ATOM 520 CA GLN A 37 17.472 0.532 -0.574 1.00 0.00 C ATOM 521 C GLN A 37 18.615 -0.272 0.051 1.00 0.00 C ATOM 522 O GLN A 37 19.760 0.171 0.085 1.00 0.00 O ATOM 523 CB GLN A 37 16.458 1.004 0.478 1.00 0.00 C ATOM 524 CG GLN A 37 17.032 1.852 1.592 1.00 0.00 C ATOM 525 CD GLN A 37 15.980 2.134 2.662 1.00 0.00 C ATOM 526 OE1 GLN A 37 15.956 1.476 3.700 1.00 0.00 O ATOM 527 NE2 GLN A 37 15.099 3.103 2.407 1.00 0.00 N ATOM 0 H GLN A 37 15.739 -0.412 -1.129 1.00 0.00 H new ATOM 0 HA GLN A 37 17.919 1.382 -1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 37 15.676 1.574 -0.024 1.00 0.00 H new ATOM 0 HB3 GLN A 37 15.981 0.128 0.918 1.00 0.00 H new ATOM 0 HG2 GLN A 37 17.884 1.341 2.040 1.00 0.00 H new ATOM 0 HG3 GLN A 37 17.402 2.793 1.184 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.154 3.625 1.533 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.370 3.321 3.086 1.00 0.00 H new ATOM 536 N ARG A 38 18.279 -1.490 0.488 1.00 0.00 N ATOM 537 CA ARG A 38 19.141 -2.530 1.048 1.00 0.00 C ATOM 538 C ARG A 38 19.836 -3.290 -0.087 1.00 0.00 C ATOM 539 O ARG A 38 19.846 -4.517 -0.160 1.00 0.00 O ATOM 540 CB ARG A 38 18.237 -3.445 1.877 1.00 0.00 C ATOM 541 CG ARG A 38 18.014 -2.969 3.324 1.00 0.00 C ATOM 542 CD ARG A 38 17.587 -1.493 3.469 1.00 0.00 C ATOM 543 NE ARG A 38 16.719 -1.219 4.623 1.00 0.00 N ATOM 544 CZ ARG A 38 16.769 -1.741 5.860 1.00 0.00 C ATOM 545 NH1 ARG A 38 17.842 -2.412 6.298 1.00 0.00 N ATOM 546 NH2 ARG A 38 15.713 -1.579 6.670 1.00 0.00 N ATOM 0 H ARG A 38 17.307 -1.799 0.455 1.00 0.00 H new ATOM 0 HA ARG A 38 19.928 -2.116 1.678 1.00 0.00 H new ATOM 0 HB2 ARG A 38 17.270 -3.528 1.381 1.00 0.00 H new ATOM 0 HB3 ARG A 38 18.672 -4.444 1.898 1.00 0.00 H new ATOM 0 HG2 ARG A 38 17.252 -3.598 3.784 1.00 0.00 H new ATOM 0 HG3 ARG A 38 18.935 -3.122 3.886 1.00 0.00 H new ATOM 0 HD2 ARG A 38 18.482 -0.876 3.549 1.00 0.00 H new ATOM 0 HD3 ARG A 38 17.069 -1.187 2.560 1.00 0.00 H new ATOM 0 HE ARG A 38 15.976 -0.539 4.463 1.00 0.00 H new ATOM 0 HH11 ARG A 38 18.649 -2.538 5.687 1.00 0.00 H new ATOM 0 HH12 ARG A 38 17.852 -2.797 7.242 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.893 -1.068 6.343 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.729 -1.967 7.613 1.00 0.00 H new ATOM 560 N GLY A 39 20.428 -2.499 -0.972 1.00 0.00 N ATOM 561 CA GLY A 39 21.114 -2.898 -2.184 1.00 0.00 C ATOM 562 C GLY A 39 21.888 -1.688 -2.693 1.00 0.00 C ATOM 563 O GLY A 39 23.115 -1.725 -2.770 1.00 0.00 O ATOM 0 H GLY A 39 20.439 -1.487 -0.848 1.00 0.00 H new ATOM 0 HA2 GLY A 39 21.790 -3.730 -1.986 1.00 0.00 H new ATOM 0 HA3 GLY A 39 20.400 -3.239 -2.934 1.00 0.00 H new ATOM 567 N ASN A 40 21.162 -0.597 -2.974 1.00 0.00 N ATOM 568 CA ASN A 40 21.710 0.695 -3.368 1.00 0.00 C ATOM 569 C ASN A 40 22.192 1.441 -2.119 1.00 0.00 C ATOM 570 O ASN A 40 21.758 2.557 -1.836 1.00 0.00 O ATOM 571 CB ASN A 40 20.650 1.493 -4.141 1.00 0.00 C ATOM 572 CG ASN A 40 20.320 0.848 -5.485 1.00 0.00 C ATOM 573 OD1 ASN A 40 20.924 1.188 -6.499 1.00 0.00 O ATOM 574 ND2 ASN A 40 19.361 -0.079 -5.503 1.00 0.00 N ATOM 0 H ASN A 40 20.143 -0.597 -2.930 1.00 0.00 H new ATOM 0 HA ASN A 40 22.565 0.558 -4.030 1.00 0.00 H new ATOM 0 HB2 ASN A 40 19.743 1.567 -3.541 1.00 0.00 H new ATOM 0 HB3 ASN A 40 21.008 2.509 -4.304 1.00 0.00 H new ATOM 0 HD21 ASN A 40 19.107 -0.533 -6.380 1.00 0.00 H new ATOM 0 HD22 ASN A 40 18.882 -0.334 -4.639 1.00 0.00 H new ATOM 581 N PHE A 41 23.101 0.796 -1.381 1.00 0.00 N ATOM 582 CA PHE A 41 23.675 1.226 -0.116 1.00 0.00 C ATOM 583 C PHE A 41 24.697 0.170 0.297 1.00 0.00 C ATOM 584 O PHE A 41 25.849 0.476 0.597 1.00 0.00 O ATOM 585 CB PHE A 41 22.574 1.318 0.951 1.00 0.00 C ATOM 586 CG PHE A 41 23.026 1.817 2.310 1.00 0.00 C ATOM 587 CD1 PHE A 41 23.428 0.899 3.300 1.00 0.00 C ATOM 588 CD2 PHE A 41 22.914 3.183 2.631 1.00 0.00 C ATOM 589 CE1 PHE A 41 23.706 1.343 4.604 1.00 0.00 C ATOM 590 CE2 PHE A 41 23.177 3.624 3.940 1.00 0.00 C ATOM 591 CZ PHE A 41 23.574 2.705 4.926 1.00 0.00 C ATOM 0 H PHE A 41 23.477 -0.104 -1.679 1.00 0.00 H new ATOM 0 HA PHE A 41 24.142 2.206 -0.217 1.00 0.00 H new ATOM 0 HB2 PHE A 41 21.789 1.979 0.583 1.00 0.00 H new ATOM 0 HB3 PHE A 41 22.128 0.331 1.075 1.00 0.00 H new ATOM 0 HD1 PHE A 41 23.523 -0.149 3.056 1.00 0.00 H new ATOM 0 HD2 PHE A 41 22.626 3.894 1.871 1.00 0.00 H new ATOM 0 HE1 PHE A 41 24.021 0.638 5.359 1.00 0.00 H new ATOM 0 HE2 PHE A 41 23.074 4.670 4.188 1.00 0.00 H new ATOM 0 HZ PHE A 41 23.778 3.045 5.931 1.00 0.00 H new ATOM 601 N ARG A 42 24.239 -1.086 0.298 1.00 0.00 N ATOM 602 CA ARG A 42 25.022 -2.262 0.639 1.00 0.00 C ATOM 603 C ARG A 42 26.138 -2.485 -0.374 1.00 0.00 C ATOM 604 O ARG A 42 27.309 -2.573 -0.011 1.00 0.00 O ATOM 605 CB ARG A 42 24.088 -3.476 0.690 1.00 0.00 C ATOM 606 CG ARG A 42 24.756 -4.761 1.201 1.00 0.00 C ATOM 607 CD ARG A 42 25.322 -4.614 2.618 1.00 0.00 C ATOM 608 NE ARG A 42 25.764 -5.910 3.149 1.00 0.00 N ATOM 609 CZ ARG A 42 26.362 -6.085 4.340 1.00 0.00 C ATOM 610 NH1 ARG A 42 26.595 -5.042 5.149 1.00 0.00 N ATOM 611 NH2 ARG A 42 26.729 -7.316 4.722 1.00 0.00 N ATOM 0 H ARG A 42 23.276 -1.312 0.051 1.00 0.00 H new ATOM 0 HA ARG A 42 25.489 -2.117 1.613 1.00 0.00 H new ATOM 0 HB2 ARG A 42 23.239 -3.241 1.332 1.00 0.00 H new ATOM 0 HB3 ARG A 42 23.692 -3.658 -0.309 1.00 0.00 H new ATOM 0 HG2 ARG A 42 24.029 -5.573 1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 42 25.560 -5.042 0.521 1.00 0.00 H new ATOM 0 HD2 ARG A 42 26.160 -3.917 2.607 1.00 0.00 H new ATOM 0 HD3 ARG A 42 24.562 -4.189 3.274 1.00 0.00 H new ATOM 0 HE ARG A 42 25.606 -6.737 2.573 1.00 0.00 H new ATOM 0 HH11 ARG A 42 26.318 -4.103 4.863 1.00 0.00 H new ATOM 0 HH12 ARG A 42 27.050 -5.187 6.050 1.00 0.00 H new ATOM 0 HH21 ARG A 42 26.554 -8.113 4.110 1.00 0.00 H new ATOM 0 HH22 ARG A 42 27.183 -7.456 5.625 1.00 0.00 H new ATOM 625 N ASN A 43 25.744 -2.584 -1.646 1.00 0.00 N ATOM 626 CA ASN A 43 26.641 -2.809 -2.770 1.00 0.00 C ATOM 627 C ASN A 43 27.585 -1.622 -2.915 1.00 0.00 C ATOM 628 O ASN A 43 28.791 -1.791 -3.082 1.00 0.00 O ATOM 629 CB ASN A 43 25.818 -3.019 -4.046 1.00 0.00 C ATOM 630 CG ASN A 43 26.710 -3.315 -5.248 1.00 0.00 C ATOM 631 OD1 ASN A 43 26.882 -2.467 -6.120 1.00 0.00 O ATOM 632 ND2 ASN A 43 27.282 -4.520 -5.299 1.00 0.00 N ATOM 0 H ASN A 43 24.766 -2.507 -1.924 1.00 0.00 H new ATOM 0 HA ASN A 43 27.240 -3.703 -2.596 1.00 0.00 H new ATOM 0 HB2 ASN A 43 25.121 -3.843 -3.898 1.00 0.00 H new ATOM 0 HB3 ASN A 43 25.221 -2.129 -4.245 1.00 0.00 H new ATOM 0 HD21 ASN A 43 27.887 -4.764 -6.083 1.00 0.00 H new ATOM 0 HD22 ASN A 43 27.114 -5.196 -4.554 1.00 0.00 H new ATOM 639 N GLN A 44 27.004 -0.423 -2.817 1.00 0.00 N ATOM 640 CA GLN A 44 27.679 0.853 -2.813 1.00 0.00 C ATOM 641 C GLN A 44 28.794 0.870 -1.773 1.00 0.00 C ATOM 642 O GLN A 44 29.884 1.383 -2.015 1.00 0.00 O ATOM 643 CB GLN A 44 26.684 1.981 -2.504 1.00 0.00 C ATOM 644 CG GLN A 44 25.496 1.963 -3.465 1.00 0.00 C ATOM 645 CD GLN A 44 24.652 3.235 -3.411 1.00 0.00 C ATOM 646 OE1 GLN A 44 24.771 4.041 -2.491 1.00 0.00 O ATOM 647 NE2 GLN A 44 23.780 3.415 -4.404 1.00 0.00 N ATOM 0 H GLN A 44 25.992 -0.325 -2.734 1.00 0.00 H new ATOM 0 HA GLN A 44 28.111 1.008 -3.802 1.00 0.00 H new ATOM 0 HB2 GLN A 44 26.325 1.880 -1.480 1.00 0.00 H new ATOM 0 HB3 GLN A 44 27.192 2.943 -2.571 1.00 0.00 H new ATOM 0 HG2 GLN A 44 25.863 1.822 -4.482 1.00 0.00 H new ATOM 0 HG3 GLN A 44 24.864 1.106 -3.233 1.00 0.00 H new ATOM 0 HE21 GLN A 44 23.709 2.725 -5.151 1.00 0.00 H new ATOM 0 HE22 GLN A 44 23.185 4.243 -4.416 1.00 0.00 H new ATOM 656 N ARG A 45 28.459 0.313 -0.607 1.00 0.00 N ATOM 657 CA ARG A 45 29.256 0.266 0.607 1.00 0.00 C ATOM 658 C ARG A 45 29.278 1.665 1.225 1.00 0.00 C ATOM 659 O ARG A 45 30.324 2.188 1.604 1.00 0.00 O ATOM 660 CB ARG A 45 30.646 -0.332 0.340 1.00 0.00 C ATOM 661 CG ARG A 45 31.269 -0.857 1.640 1.00 0.00 C ATOM 662 CD ARG A 45 32.674 -1.413 1.393 1.00 0.00 C ATOM 663 NE ARG A 45 33.597 -0.357 0.957 1.00 0.00 N ATOM 664 CZ ARG A 45 34.872 -0.554 0.583 1.00 0.00 C ATOM 665 NH1 ARG A 45 35.407 -1.783 0.598 1.00 0.00 N ATOM 666 NH2 ARG A 45 35.614 0.490 0.191 1.00 0.00 N ATOM 0 H ARG A 45 27.558 -0.148 -0.485 1.00 0.00 H new ATOM 0 HA ARG A 45 28.809 -0.408 1.338 1.00 0.00 H new ATOM 0 HB2 ARG A 45 30.566 -1.143 -0.384 1.00 0.00 H new ATOM 0 HB3 ARG A 45 31.295 0.425 -0.100 1.00 0.00 H new ATOM 0 HG2 ARG A 45 31.317 -0.053 2.375 1.00 0.00 H new ATOM 0 HG3 ARG A 45 30.635 -1.637 2.062 1.00 0.00 H new ATOM 0 HD2 ARG A 45 33.051 -1.874 2.306 1.00 0.00 H new ATOM 0 HD3 ARG A 45 32.630 -2.196 0.636 1.00 0.00 H new ATOM 0 HE ARG A 45 33.243 0.599 0.937 1.00 0.00 H new ATOM 0 HH11 ARG A 45 34.845 -2.580 0.896 1.00 0.00 H new ATOM 0 HH12 ARG A 45 36.376 -1.921 0.312 1.00 0.00 H new ATOM 0 HH21 ARG A 45 35.210 1.427 0.178 1.00 0.00 H new ATOM 0 HH22 ARG A 45 36.583 0.348 -0.094 1.00 0.00 H new ATOM 680 N LYS A 46 28.082 2.257 1.314 1.00 0.00 N ATOM 681 CA LYS A 46 27.803 3.582 1.829 1.00 0.00 C ATOM 682 C LYS A 46 27.191 3.410 3.213 1.00 0.00 C ATOM 683 O LYS A 46 26.126 3.938 3.519 1.00 0.00 O ATOM 684 CB LYS A 46 26.855 4.249 0.827 1.00 0.00 C ATOM 685 CG LYS A 46 26.748 5.769 1.009 1.00 0.00 C ATOM 686 CD LYS A 46 25.815 6.379 -0.045 1.00 0.00 C ATOM 687 CE LYS A 46 26.495 6.514 -1.414 1.00 0.00 C ATOM 688 NZ LYS A 46 25.518 6.849 -2.464 1.00 0.00 N ATOM 0 H LYS A 46 27.233 1.783 1.005 1.00 0.00 H new ATOM 0 HA LYS A 46 28.685 4.213 1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 46 27.199 4.035 -0.185 1.00 0.00 H new ATOM 0 HB3 LYS A 46 25.863 3.808 0.927 1.00 0.00 H new ATOM 0 HG2 LYS A 46 26.373 5.995 2.007 1.00 0.00 H new ATOM 0 HG3 LYS A 46 27.737 6.220 0.930 1.00 0.00 H new ATOM 0 HD2 LYS A 46 24.925 5.757 -0.143 1.00 0.00 H new ATOM 0 HD3 LYS A 46 25.482 7.361 0.292 1.00 0.00 H new ATOM 0 HE2 LYS A 46 27.262 7.287 -1.367 1.00 0.00 H new ATOM 0 HE3 LYS A 46 26.998 5.581 -1.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 26.017 7.229 -3.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 24.994 5.993 -2.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 24.852 7.562 -2.104 1.00 0.00 H new ATOM 702 N ILE A 47 27.894 2.628 4.033 1.00 0.00 N ATOM 703 CA ILE A 47 27.471 2.220 5.363 1.00 0.00 C ATOM 704 C ILE A 47 27.681 3.378 6.346 1.00 0.00 C ATOM 705 O ILE A 47 28.611 3.361 7.150 1.00 0.00 O ATOM 706 CB ILE A 47 28.198 0.923 5.778 1.00 0.00 C ATOM 707 CG1 ILE A 47 28.231 -0.149 4.669 1.00 0.00 C ATOM 708 CG2 ILE A 47 27.567 0.339 7.053 1.00 0.00 C ATOM 709 CD1 ILE A 47 26.863 -0.511 4.078 1.00 0.00 C ATOM 0 H ILE A 47 28.806 2.250 3.775 1.00 0.00 H new ATOM 0 HA ILE A 47 26.406 1.988 5.369 1.00 0.00 H new ATOM 0 HB ILE A 47 29.233 1.205 5.969 1.00 0.00 H new ATOM 0 HG12 ILE A 47 28.877 0.202 3.864 1.00 0.00 H new ATOM 0 HG13 ILE A 47 28.687 -1.053 5.072 1.00 0.00 H new ATOM 0 HG21 ILE A 47 28.091 -0.575 7.332 1.00 0.00 H new ATOM 0 HG22 ILE A 47 27.646 1.064 7.863 1.00 0.00 H new ATOM 0 HG23 ILE A 47 26.517 0.113 6.869 1.00 0.00 H new ATOM 0 HD11 ILE A 47 26.989 -1.271 3.307 1.00 0.00 H new ATOM 0 HD12 ILE A 47 26.217 -0.897 4.866 1.00 0.00 H new ATOM 0 HD13 ILE A 47 26.409 0.378 3.640 1.00 0.00 H new ATOM 721 N VAL A 48 26.805 4.386 6.262 1.00 0.00 N ATOM 722 CA VAL A 48 26.784 5.560 7.124 1.00 0.00 C ATOM 723 C VAL A 48 25.331 5.932 7.431 1.00 0.00 C ATOM 724 O VAL A 48 25.118 6.547 8.499 1.00 0.00 O ATOM 725 CB VAL A 48 27.542 6.738 6.480 1.00 0.00 C ATOM 726 CG1 VAL A 48 29.041 6.441 6.349 1.00 0.00 C ATOM 727 CG2 VAL A 48 26.983 7.131 5.105 1.00 0.00 C ATOM 728 OXT VAL A 48 24.459 5.600 6.598 1.00 0.00 O ATOM 0 H VAL A 48 26.064 4.401 5.561 1.00 0.00 H new ATOM 0 HA VAL A 48 27.296 5.328 8.058 1.00 0.00 H new ATOM 0 HB VAL A 48 27.396 7.580 7.156 1.00 0.00 H new ATOM 0 HG11 VAL A 48 29.542 7.294 5.891 1.00 0.00 H new ATOM 0 HG12 VAL A 48 29.464 6.259 7.337 1.00 0.00 H new ATOM 0 HG13 VAL A 48 29.184 5.558 5.726 1.00 0.00 H new ATOM 0 HG21 VAL A 48 27.558 7.965 4.703 1.00 0.00 H new ATOM 0 HG22 VAL A 48 27.055 6.281 4.427 1.00 0.00 H new ATOM 0 HG23 VAL A 48 25.939 7.426 5.208 1.00 0.00 H new TER 738 VAL A 48