USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 346 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 5 THR OG1 : rot -8:sc= 0.876 USER MOD Set 1.2: A 10 SER OG : rot -163:sc= -0.886! USER MOD Single : A 4 GLN : amide:sc= -0.108 K(o=-0.11,f=-4.4!) USER MOD Single : A 9 ASN : amide:sc= -0.635 K(o=-0.63,f=-3.4!) USER MOD Single : A 11 ASN : amide:sc= -0.145 X(o=-0.15,f=-0.0035) USER MOD Single : A 16 HIS : no HD1:sc= -5.87! C(o=-5.9!,f=-5.9!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc= -0.642 F(o=-1.7,f=-0.64) USER MOD Single : A 23 ASN : amide:sc= -0.223 K(o=-0.22,f=-1.1!) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -1.6 K(o=-1.6,f=-2.7!) USER MOD Single : A 26 TYR OH : rot -113:sc= 0.0772 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.195 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 161:sc= -1.49 USER MOD Single : A 38 MET CE :methyl 160:sc= -0.0359 (180deg=-0.801) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 170:sc= -0.175 USER MOD Single : A 45 GLN : amide:sc= -0.0877 X(o=-0.088,f=-0.0018) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc= -0.618 K(o=-0.62,f=-2.4!) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -0.993 -3.983 -9.284 1.00 0.00 N ATOM 39 CA VAL A 3 -0.290 -4.878 -8.339 1.00 0.00 C ATOM 40 C VAL A 3 -1.301 -5.493 -7.372 1.00 0.00 C ATOM 41 O VAL A 3 -1.814 -4.828 -6.494 1.00 0.00 O ATOM 42 CB VAL A 3 0.670 -3.952 -7.599 1.00 0.00 C ATOM 43 CG1 VAL A 3 1.691 -3.380 -8.584 1.00 0.00 C ATOM 44 CG2 VAL A 3 -0.116 -2.808 -6.955 1.00 0.00 C ATOM 0 HA VAL A 3 0.227 -5.704 -8.828 1.00 0.00 H new ATOM 0 HB VAL A 3 1.190 -4.515 -6.824 1.00 0.00 H new ATOM 0 HG11 VAL A 3 2.376 -2.718 -8.054 1.00 0.00 H new ATOM 0 HG12 VAL A 3 2.253 -4.195 -9.040 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.172 -2.818 -9.361 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.571 -2.147 -6.426 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.639 -2.245 -7.728 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.841 -3.216 -6.251 1.00 0.00 H new ATOM 54 N GLN A 4 -1.597 -6.755 -7.526 1.00 0.00 N ATOM 55 CA GLN A 4 -2.589 -7.397 -6.618 1.00 0.00 C ATOM 56 C GLN A 4 -1.880 -7.979 -5.395 1.00 0.00 C ATOM 57 O GLN A 4 -0.861 -8.632 -5.505 1.00 0.00 O ATOM 58 CB GLN A 4 -3.221 -8.514 -7.446 1.00 0.00 C ATOM 59 CG GLN A 4 -4.273 -7.918 -8.385 1.00 0.00 C ATOM 60 CD GLN A 4 -3.740 -7.919 -9.819 1.00 0.00 C ATOM 61 OE1 GLN A 4 -2.651 -7.443 -10.075 1.00 0.00 O ATOM 62 NE2 GLN A 4 -4.466 -8.434 -10.773 1.00 0.00 N ATOM 0 H GLN A 4 -1.197 -7.366 -8.238 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.333 -6.689 -6.253 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -2.455 -9.032 -8.023 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.680 -9.253 -6.790 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.195 -8.497 -8.329 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.516 -6.901 -8.077 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.380 -8.834 -10.559 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -4.120 -8.437 -11.732 1.00 0.00 H new ATOM 71 N THR A 5 -2.408 -7.733 -4.230 1.00 0.00 N ATOM 72 CA THR A 5 -1.764 -8.257 -2.992 1.00 0.00 C ATOM 73 C THR A 5 -2.493 -9.512 -2.502 1.00 0.00 C ATOM 74 O THR A 5 -3.693 -9.638 -2.638 1.00 0.00 O ATOM 75 CB THR A 5 -1.895 -7.123 -1.972 1.00 0.00 C ATOM 76 OG1 THR A 5 -3.260 -6.970 -1.609 1.00 0.00 O ATOM 77 CG2 THR A 5 -1.378 -5.818 -2.583 1.00 0.00 C ATOM 0 H THR A 5 -3.259 -7.191 -4.080 1.00 0.00 H new ATOM 0 HA THR A 5 -0.725 -8.543 -3.155 1.00 0.00 H new ATOM 0 HB THR A 5 -1.307 -7.363 -1.086 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.817 -7.536 -2.184 1.00 0.00 H new ATOM 0 HG21 THR A 5 -1.473 -5.013 -1.855 1.00 0.00 H new ATOM 0 HG22 THR A 5 -0.330 -5.936 -2.860 1.00 0.00 H new ATOM 0 HG23 THR A 5 -1.963 -5.575 -3.470 1.00 0.00 H new ATOM 85 N ARG A 6 -1.772 -10.437 -1.931 1.00 0.00 N ATOM 86 CA ARG A 6 -2.418 -11.685 -1.430 1.00 0.00 C ATOM 87 C ARG A 6 -1.472 -12.412 -0.471 1.00 0.00 C ATOM 88 O ARG A 6 -0.981 -13.485 -0.761 1.00 0.00 O ATOM 89 CB ARG A 6 -2.672 -12.529 -2.679 1.00 0.00 C ATOM 90 CG ARG A 6 -1.393 -12.601 -3.514 1.00 0.00 C ATOM 91 CD ARG A 6 -1.476 -13.792 -4.470 1.00 0.00 C ATOM 92 NE ARG A 6 -2.202 -13.273 -5.663 1.00 0.00 N ATOM 93 CZ ARG A 6 -2.806 -14.102 -6.471 1.00 0.00 C ATOM 94 NH1 ARG A 6 -3.650 -14.977 -5.995 1.00 0.00 N ATOM 95 NH2 ARG A 6 -2.568 -14.056 -7.752 1.00 0.00 N ATOM 0 H ARG A 6 -0.763 -10.384 -1.789 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.339 -11.487 -0.882 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.990 -13.532 -2.395 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -3.479 -12.093 -3.268 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -1.261 -11.677 -4.077 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -0.525 -12.704 -2.862 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -0.483 -14.154 -4.738 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.008 -14.628 -4.016 1.00 0.00 H new ATOM 0 HE ARG A 6 -2.227 -12.270 -5.849 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -3.837 -15.012 -4.993 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -4.122 -15.625 -6.625 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -1.909 -13.372 -8.124 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -3.040 -14.704 -8.382 1.00 0.00 H new ATOM 109 N GLY A 7 -1.214 -11.835 0.670 1.00 0.00 N ATOM 110 CA GLY A 7 -0.302 -12.487 1.647 1.00 0.00 C ATOM 111 C GLY A 7 0.112 -11.466 2.707 1.00 0.00 C ATOM 112 O GLY A 7 0.329 -11.800 3.855 1.00 0.00 O ATOM 0 H GLY A 7 -1.597 -10.938 0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.799 -13.335 2.117 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.579 -12.877 1.137 1.00 0.00 H new ATOM 116 N GLY A 8 0.221 -10.220 2.333 1.00 0.00 N ATOM 117 CA GLY A 8 0.616 -9.178 3.319 1.00 0.00 C ATOM 118 C GLY A 8 -0.445 -9.093 4.416 1.00 0.00 C ATOM 119 O GLY A 8 -0.651 -10.026 5.167 1.00 0.00 O ATOM 0 H GLY A 8 0.053 -9.880 1.386 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.586 -9.421 3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 8 0.721 -8.213 2.823 1.00 0.00 H new ATOM 123 N ASN A 9 -1.119 -7.983 4.514 1.00 0.00 N ATOM 124 CA ASN A 9 -2.170 -7.836 5.560 1.00 0.00 C ATOM 125 C ASN A 9 -3.478 -7.354 4.928 1.00 0.00 C ATOM 126 O ASN A 9 -4.152 -6.489 5.454 1.00 0.00 O ATOM 127 CB ASN A 9 -1.620 -6.790 6.529 1.00 0.00 C ATOM 128 CG ASN A 9 -2.523 -6.710 7.760 1.00 0.00 C ATOM 129 OD1 ASN A 9 -3.525 -7.392 7.839 1.00 0.00 O ATOM 130 ND2 ASN A 9 -2.209 -5.900 8.733 1.00 0.00 N ATOM 0 H ASN A 9 -0.988 -7.169 3.914 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.390 -8.778 6.063 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.605 -7.052 6.826 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.568 -5.817 6.040 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.805 -5.840 9.559 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.368 -5.327 8.668 1.00 0.00 H new ATOM 137 N SER A 10 -3.843 -7.905 3.801 1.00 0.00 N ATOM 138 CA SER A 10 -5.108 -7.476 3.135 1.00 0.00 C ATOM 139 C SER A 10 -6.070 -8.660 3.014 1.00 0.00 C ATOM 140 O SER A 10 -7.222 -8.506 2.661 1.00 0.00 O ATOM 141 CB SER A 10 -4.683 -6.984 1.752 1.00 0.00 C ATOM 142 OG SER A 10 -4.733 -8.062 0.830 1.00 0.00 O ATOM 0 H SER A 10 -3.321 -8.633 3.313 1.00 0.00 H new ATOM 0 HA SER A 10 -5.629 -6.702 3.698 1.00 0.00 H new ATOM 0 HB2 SER A 10 -5.340 -6.179 1.423 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.674 -6.574 1.794 1.00 0.00 H new ATOM 0 HG SER A 10 -4.212 -7.834 0.032 1.00 0.00 H new ATOM 148 N ASN A 11 -5.602 -9.838 3.311 1.00 0.00 N ATOM 149 CA ASN A 11 -6.481 -11.040 3.221 1.00 0.00 C ATOM 150 C ASN A 11 -6.995 -11.229 1.790 1.00 0.00 C ATOM 151 O ASN A 11 -8.132 -11.598 1.574 1.00 0.00 O ATOM 152 CB ASN A 11 -7.643 -10.752 4.173 1.00 0.00 C ATOM 153 CG ASN A 11 -8.211 -12.073 4.698 1.00 0.00 C ATOM 154 OD1 ASN A 11 -9.392 -12.331 4.578 1.00 0.00 O ATOM 155 ND2 ASN A 11 -7.414 -12.928 5.279 1.00 0.00 N ATOM 0 H ASN A 11 -4.646 -10.023 3.613 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.950 -11.954 3.485 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -7.302 -10.134 5.004 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.420 -10.189 3.656 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -7.783 -13.811 5.631 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.422 -12.713 5.381 1.00 0.00 H new ATOM 162 N GLY A 12 -6.169 -10.981 0.811 1.00 0.00 N ATOM 163 CA GLY A 12 -6.616 -11.152 -0.601 1.00 0.00 C ATOM 164 C GLY A 12 -7.204 -9.836 -1.110 1.00 0.00 C ATOM 165 O GLY A 12 -8.392 -9.723 -1.341 1.00 0.00 O ATOM 0 H GLY A 12 -5.205 -10.668 0.927 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.776 -11.454 -1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.361 -11.945 -0.665 1.00 0.00 H new ATOM 169 N ALA A 13 -6.382 -8.840 -1.286 1.00 0.00 N ATOM 170 CA ALA A 13 -6.894 -7.529 -1.778 1.00 0.00 C ATOM 171 C ALA A 13 -5.990 -6.985 -2.888 1.00 0.00 C ATOM 172 O ALA A 13 -5.109 -7.666 -3.375 1.00 0.00 O ATOM 173 CB ALA A 13 -6.857 -6.610 -0.557 1.00 0.00 C ATOM 0 H ALA A 13 -5.378 -8.876 -1.111 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.896 -7.610 -2.200 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.220 -5.621 -0.835 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.492 -7.022 0.228 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.833 -6.531 -0.192 1.00 0.00 H new ATOM 179 N LEU A 14 -6.201 -5.761 -3.288 1.00 0.00 N ATOM 180 CA LEU A 14 -5.357 -5.167 -4.366 1.00 0.00 C ATOM 181 C LEU A 14 -4.957 -3.740 -3.984 1.00 0.00 C ATOM 182 O LEU A 14 -5.731 -2.998 -3.412 1.00 0.00 O ATOM 183 CB LEU A 14 -6.249 -5.181 -5.610 1.00 0.00 C ATOM 184 CG LEU A 14 -5.774 -4.136 -6.629 1.00 0.00 C ATOM 185 CD1 LEU A 14 -4.256 -4.187 -6.775 1.00 0.00 C ATOM 186 CD2 LEU A 14 -6.405 -4.444 -7.985 1.00 0.00 C ATOM 0 H LEU A 14 -6.923 -5.145 -2.915 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.430 -5.716 -4.532 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.234 -6.172 -6.064 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.281 -4.976 -5.326 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.068 -3.145 -6.283 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.935 -3.440 -7.501 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.791 -3.980 -5.811 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.956 -5.178 -7.117 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.074 -3.707 -8.716 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.102 -5.439 -8.310 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.491 -4.406 -7.898 1.00 0.00 H new ATOM 198 N CYS A 15 -3.751 -3.354 -4.294 1.00 0.00 N ATOM 199 CA CYS A 15 -3.291 -1.978 -3.949 1.00 0.00 C ATOM 200 C CYS A 15 -4.134 -0.940 -4.698 1.00 0.00 C ATOM 201 O CYS A 15 -4.673 -1.208 -5.754 1.00 0.00 O ATOM 202 CB CYS A 15 -1.818 -1.944 -4.390 1.00 0.00 C ATOM 203 SG CYS A 15 -1.324 -0.274 -4.904 1.00 0.00 S ATOM 0 H CYS A 15 -3.061 -3.933 -4.773 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.395 -1.743 -2.890 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.182 -2.278 -3.570 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.666 -2.641 -5.214 1.00 0.00 H new ATOM 208 N HIS A 16 -4.243 0.244 -4.161 1.00 0.00 N ATOM 209 CA HIS A 16 -5.042 1.299 -4.851 1.00 0.00 C ATOM 210 C HIS A 16 -4.484 2.688 -4.539 1.00 0.00 C ATOM 211 O HIS A 16 -3.739 2.884 -3.599 1.00 0.00 O ATOM 212 CB HIS A 16 -6.476 1.138 -4.324 1.00 0.00 C ATOM 213 CG HIS A 16 -7.152 2.480 -4.172 1.00 0.00 C ATOM 214 ND1 HIS A 16 -6.718 3.427 -3.257 1.00 0.00 N ATOM 215 CD2 HIS A 16 -8.226 3.043 -4.815 1.00 0.00 C ATOM 216 CE1 HIS A 16 -7.521 4.501 -3.375 1.00 0.00 C ATOM 217 NE2 HIS A 16 -8.457 4.319 -4.310 1.00 0.00 N ATOM 0 H HIS A 16 -3.816 0.527 -3.279 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.006 1.195 -5.935 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.050 0.513 -5.008 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.458 0.625 -3.362 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -8.804 2.568 -5.594 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -7.421 5.400 -2.785 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -9.185 4.975 -4.593 1.00 0.00 H new ATOM 225 N PHE A 17 -4.851 3.648 -5.335 1.00 0.00 N ATOM 226 CA PHE A 17 -4.362 5.044 -5.115 1.00 0.00 C ATOM 227 C PHE A 17 -5.404 6.055 -5.611 1.00 0.00 C ATOM 228 O PHE A 17 -6.192 5.746 -6.483 1.00 0.00 O ATOM 229 CB PHE A 17 -3.065 5.187 -5.932 1.00 0.00 C ATOM 230 CG PHE A 17 -3.018 4.164 -7.041 1.00 0.00 C ATOM 231 CD1 PHE A 17 -2.695 2.839 -6.742 1.00 0.00 C ATOM 232 CD2 PHE A 17 -3.300 4.539 -8.359 1.00 0.00 C ATOM 233 CE1 PHE A 17 -2.651 1.882 -7.761 1.00 0.00 C ATOM 234 CE2 PHE A 17 -3.257 3.582 -9.381 1.00 0.00 C ATOM 235 CZ PHE A 17 -2.932 2.252 -9.082 1.00 0.00 C ATOM 0 H PHE A 17 -5.472 3.530 -6.135 1.00 0.00 H new ATOM 0 HA PHE A 17 -4.189 5.236 -4.056 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.003 6.190 -6.353 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.202 5.062 -5.278 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.479 2.553 -5.723 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -3.550 5.564 -8.588 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -2.400 0.857 -7.529 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -3.474 3.869 -10.399 1.00 0.00 H new ATOM 0 HZ PHE A 17 -2.898 1.513 -9.869 1.00 0.00 H new ATOM 245 N PRO A 18 -5.359 7.245 -5.063 1.00 0.00 N ATOM 246 CA PRO A 18 -4.383 7.591 -3.999 1.00 0.00 C ATOM 247 C PRO A 18 -4.804 6.950 -2.673 1.00 0.00 C ATOM 248 O PRO A 18 -5.976 6.872 -2.363 1.00 0.00 O ATOM 249 CB PRO A 18 -4.517 9.115 -3.913 1.00 0.00 C ATOM 250 CG PRO A 18 -5.587 9.571 -4.926 1.00 0.00 C ATOM 251 CD PRO A 18 -6.268 8.325 -5.506 1.00 0.00 C ATOM 0 HA PRO A 18 -3.368 7.250 -4.203 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.800 9.414 -2.904 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -3.561 9.592 -4.131 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.321 10.212 -4.439 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.129 10.158 -5.722 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.278 8.194 -5.118 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -6.348 8.372 -6.592 1.00 0.00 H new ATOM 259 N PHE A 19 -3.871 6.502 -1.881 1.00 0.00 N ATOM 260 CA PHE A 19 -4.255 5.886 -0.578 1.00 0.00 C ATOM 261 C PHE A 19 -3.518 6.576 0.575 1.00 0.00 C ATOM 262 O PHE A 19 -2.307 6.538 0.670 1.00 0.00 O ATOM 263 CB PHE A 19 -3.876 4.403 -0.697 1.00 0.00 C ATOM 264 CG PHE A 19 -2.424 4.182 -0.339 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.411 4.659 -1.179 1.00 0.00 C ATOM 266 CD2 PHE A 19 -2.092 3.479 0.824 1.00 0.00 C ATOM 267 CE1 PHE A 19 -0.067 4.431 -0.857 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.750 3.254 1.149 1.00 0.00 C ATOM 269 CZ PHE A 19 0.263 3.729 0.307 1.00 0.00 C ATOM 0 H PHE A 19 -2.870 6.534 -2.075 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.318 5.997 -0.364 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.510 3.808 -0.040 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.059 4.058 -1.715 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.666 5.203 -2.076 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.873 3.109 1.472 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.714 4.797 -1.507 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.495 2.714 2.049 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.299 3.553 0.556 1.00 0.00 H new ATOM 279 N LEU A 20 -4.251 7.214 1.451 1.00 0.00 N ATOM 280 CA LEU A 20 -3.613 7.917 2.602 1.00 0.00 C ATOM 281 C LEU A 20 -2.801 6.930 3.439 1.00 0.00 C ATOM 282 O LEU A 20 -3.345 6.048 4.068 1.00 0.00 O ATOM 283 CB LEU A 20 -4.777 8.475 3.421 1.00 0.00 C ATOM 284 CG LEU A 20 -4.252 9.508 4.422 1.00 0.00 C ATOM 285 CD1 LEU A 20 -3.371 10.524 3.693 1.00 0.00 C ATOM 286 CD2 LEU A 20 -5.432 10.232 5.073 1.00 0.00 C ATOM 0 H LEU A 20 -5.268 7.278 1.417 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.928 8.700 2.277 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.512 8.935 2.760 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.284 7.667 3.949 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.665 9.004 5.190 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.997 11.259 4.406 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.530 10.009 3.228 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.957 11.029 2.925 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.059 10.968 5.786 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.018 10.736 4.305 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.060 9.509 5.593 1.00 0.00 H new ATOM 298 N TYR A 21 -1.507 7.074 3.455 1.00 0.00 N ATOM 299 CA TYR A 21 -0.663 6.143 4.256 1.00 0.00 C ATOM 300 C TYR A 21 -0.021 6.897 5.426 1.00 0.00 C ATOM 301 O TYR A 21 0.827 7.744 5.238 1.00 0.00 O ATOM 302 CB TYR A 21 0.400 5.641 3.272 1.00 0.00 C ATOM 303 CG TYR A 21 1.618 5.154 4.026 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.464 4.375 5.180 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.900 5.485 3.572 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.592 3.929 5.879 1.00 0.00 C ATOM 307 CE2 TYR A 21 4.028 5.039 4.271 1.00 0.00 C ATOM 308 CZ TYR A 21 3.874 4.261 5.425 1.00 0.00 C ATOM 309 OH TYR A 21 4.986 3.822 6.113 1.00 0.00 O ATOM 0 H TYR A 21 -0.996 7.796 2.948 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.232 5.321 4.690 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.008 4.833 2.665 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.682 6.442 2.589 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.475 4.118 5.530 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.019 6.085 2.682 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.473 3.329 6.769 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.017 5.295 3.920 1.00 0.00 H new ATOM 0 HH TYR A 21 5.796 4.140 5.663 1.00 0.00 H new ATOM 319 N ASN A 22 -0.427 6.601 6.631 1.00 0.00 N ATOM 320 CA ASN A 22 0.155 7.305 7.810 1.00 0.00 C ATOM 321 C ASN A 22 -0.079 8.810 7.676 1.00 0.00 C ATOM 322 O ASN A 22 0.784 9.615 7.965 1.00 0.00 O ATOM 323 CB ASN A 22 1.649 6.982 7.777 1.00 0.00 C ATOM 324 CG ASN A 22 1.901 5.661 8.507 1.00 0.00 C ATOM 325 OD1 ASN A 22 0.929 4.798 8.624 1.00 0.00 O flip ATOM 326 ND2 ASN A 22 2.994 5.412 8.976 1.00 0.00 N flip ATOM 0 H ASN A 22 -1.137 5.902 6.850 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.298 6.990 8.750 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.994 6.911 6.745 1.00 0.00 H new ATOM 0 HB3 ASN A 22 2.216 7.785 8.249 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.754 6.086 8.885 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.152 4.529 9.461 1.00 0.00 H new ATOM 333 N ASN A 23 -1.244 9.188 7.234 1.00 0.00 N ATOM 334 CA ASN A 23 -1.554 10.636 7.069 1.00 0.00 C ATOM 335 C ASN A 23 -0.738 11.222 5.915 1.00 0.00 C ATOM 336 O ASN A 23 -0.416 12.394 5.901 1.00 0.00 O ATOM 337 CB ASN A 23 -1.166 11.290 8.397 1.00 0.00 C ATOM 338 CG ASN A 23 -2.297 12.210 8.860 1.00 0.00 C ATOM 339 OD1 ASN A 23 -3.458 11.919 8.647 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.006 13.316 9.489 1.00 0.00 N ATOM 0 H ASN A 23 -2.000 8.553 6.978 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.604 10.806 6.832 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.974 10.525 9.149 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -0.244 11.860 8.279 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.753 13.936 9.802 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.032 13.560 9.668 1.00 0.00 H new ATOM 347 N HIS A 24 -0.406 10.417 4.944 1.00 0.00 N ATOM 348 CA HIS A 24 0.382 10.926 3.785 1.00 0.00 C ATOM 349 C HIS A 24 -0.252 10.440 2.480 1.00 0.00 C ATOM 350 O HIS A 24 0.115 9.417 1.941 1.00 0.00 O ATOM 351 CB HIS A 24 1.782 10.336 3.958 1.00 0.00 C ATOM 352 CG HIS A 24 2.717 11.400 4.461 1.00 0.00 C ATOM 353 ND1 HIS A 24 3.653 12.012 3.643 1.00 0.00 N ATOM 354 CD2 HIS A 24 2.874 11.970 5.701 1.00 0.00 C ATOM 355 CE1 HIS A 24 4.325 12.905 4.393 1.00 0.00 C ATOM 356 NE2 HIS A 24 3.889 12.920 5.655 1.00 0.00 N ATOM 0 H HIS A 24 -0.647 9.427 4.903 1.00 0.00 H new ATOM 0 HA HIS A 24 0.410 12.015 3.746 1.00 0.00 H new ATOM 0 HB2 HIS A 24 1.752 9.502 4.659 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.141 9.941 3.008 1.00 0.00 H new ATOM 0 HD2 HIS A 24 2.297 11.719 6.579 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.120 13.533 4.019 1.00 0.00 H new ATOM 0 HE2 HIS A 24 4.227 13.503 6.421 1.00 0.00 H new ATOM 364 N ASN A 25 -1.214 11.164 1.977 1.00 0.00 N ATOM 365 CA ASN A 25 -1.888 10.744 0.714 1.00 0.00 C ATOM 366 C ASN A 25 -0.858 10.367 -0.354 1.00 0.00 C ATOM 367 O ASN A 25 -0.182 11.213 -0.905 1.00 0.00 O ATOM 368 CB ASN A 25 -2.695 11.964 0.273 1.00 0.00 C ATOM 369 CG ASN A 25 -4.181 11.728 0.557 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.669 10.616 0.467 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.900 12.768 0.897 1.00 0.00 N ATOM 0 H ASN A 25 -1.564 12.030 2.387 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.516 9.866 0.861 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -2.350 12.852 0.803 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.543 12.148 -0.790 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.895 12.658 1.094 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -4.465 13.688 0.965 1.00 0.00 H new ATOM 377 N TYR A 26 -0.748 9.104 -0.661 1.00 0.00 N ATOM 378 CA TYR A 26 0.222 8.669 -1.706 1.00 0.00 C ATOM 379 C TYR A 26 -0.536 8.260 -2.971 1.00 0.00 C ATOM 380 O TYR A 26 -1.749 8.199 -2.984 1.00 0.00 O ATOM 381 CB TYR A 26 0.947 7.465 -1.104 1.00 0.00 C ATOM 382 CG TYR A 26 2.217 7.924 -0.428 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.347 8.236 -1.193 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.265 8.033 0.967 1.00 0.00 C ATOM 385 CE1 TYR A 26 4.525 8.657 -0.563 1.00 0.00 C ATOM 386 CE2 TYR A 26 3.440 8.456 1.597 1.00 0.00 C ATOM 387 CZ TYR A 26 4.571 8.767 0.832 1.00 0.00 C ATOM 388 OH TYR A 26 5.731 9.183 1.453 1.00 0.00 O ATOM 0 H TYR A 26 -1.289 8.353 -0.233 1.00 0.00 H new ATOM 0 HA TYR A 26 0.919 9.460 -1.984 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.301 6.962 -0.384 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.180 6.741 -1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.311 8.152 -2.269 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.394 7.790 1.557 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.397 8.897 -1.153 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.475 8.543 2.673 1.00 0.00 H new ATOM 0 HH TYR A 26 6.104 8.444 1.978 1.00 0.00 H new ATOM 398 N THR A 27 0.164 7.977 -4.035 1.00 0.00 N ATOM 399 CA THR A 27 -0.530 7.571 -5.290 1.00 0.00 C ATOM 400 C THR A 27 0.280 6.493 -6.015 1.00 0.00 C ATOM 401 O THR A 27 0.060 6.212 -7.176 1.00 0.00 O ATOM 402 CB THR A 27 -0.608 8.844 -6.133 1.00 0.00 C ATOM 403 OG1 THR A 27 -1.024 9.927 -5.313 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.612 8.645 -7.268 1.00 0.00 C ATOM 0 H THR A 27 1.182 8.009 -4.090 1.00 0.00 H new ATOM 0 HA THR A 27 -1.518 7.151 -5.099 1.00 0.00 H new ATOM 0 HB THR A 27 0.373 9.063 -6.554 1.00 0.00 H new ATOM 0 HG1 THR A 27 -1.073 10.745 -5.851 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.667 9.553 -7.868 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.291 7.814 -7.896 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.595 8.426 -6.850 1.00 0.00 H new ATOM 412 N ASP A 28 1.211 5.888 -5.334 1.00 0.00 N ATOM 413 CA ASP A 28 2.036 4.825 -5.976 1.00 0.00 C ATOM 414 C ASP A 28 2.643 3.921 -4.903 1.00 0.00 C ATOM 415 O ASP A 28 2.315 4.022 -3.737 1.00 0.00 O ATOM 416 CB ASP A 28 3.134 5.574 -6.732 1.00 0.00 C ATOM 417 CG ASP A 28 3.489 4.808 -8.009 1.00 0.00 C ATOM 418 OD1 ASP A 28 3.099 3.656 -8.113 1.00 0.00 O ATOM 419 OD2 ASP A 28 4.147 5.386 -8.859 1.00 0.00 O ATOM 0 H ASP A 28 1.438 6.083 -4.359 1.00 0.00 H new ATOM 0 HA ASP A 28 1.451 4.189 -6.640 1.00 0.00 H new ATOM 0 HB2 ASP A 28 2.797 6.580 -6.981 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.017 5.680 -6.102 1.00 0.00 H new ATOM 424 N CYS A 29 3.529 3.044 -5.280 1.00 0.00 N ATOM 425 CA CYS A 29 4.154 2.142 -4.270 1.00 0.00 C ATOM 426 C CYS A 29 5.201 2.913 -3.470 1.00 0.00 C ATOM 427 O CYS A 29 5.786 3.864 -3.949 1.00 0.00 O ATOM 428 CB CYS A 29 4.828 1.020 -5.070 1.00 0.00 C ATOM 429 SG CYS A 29 3.750 0.484 -6.423 1.00 0.00 S ATOM 0 H CYS A 29 3.848 2.911 -6.240 1.00 0.00 H new ATOM 0 HA CYS A 29 3.419 1.748 -3.568 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.780 1.370 -5.470 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.048 0.177 -4.415 1.00 0.00 H new ATOM 434 N THR A 30 5.454 2.504 -2.260 1.00 0.00 N ATOM 435 CA THR A 30 6.478 3.212 -1.443 1.00 0.00 C ATOM 436 C THR A 30 7.178 2.225 -0.512 1.00 0.00 C ATOM 437 O THR A 30 6.565 1.332 0.033 1.00 0.00 O ATOM 438 CB THR A 30 5.698 4.253 -0.639 1.00 0.00 C ATOM 439 OG1 THR A 30 6.580 4.904 0.266 1.00 0.00 O ATOM 440 CG2 THR A 30 4.578 3.563 0.142 1.00 0.00 C ATOM 0 H THR A 30 4.999 1.714 -1.802 1.00 0.00 H new ATOM 0 HA THR A 30 7.251 3.674 -2.057 1.00 0.00 H new ATOM 0 HB THR A 30 5.263 4.988 -1.317 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.084 5.573 0.782 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.023 4.306 0.715 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.904 3.063 -0.554 1.00 0.00 H new ATOM 0 HG23 THR A 30 5.008 2.828 0.822 1.00 0.00 H new ATOM 448 N SER A 31 8.458 2.379 -0.328 1.00 0.00 N ATOM 449 CA SER A 31 9.199 1.448 0.570 1.00 0.00 C ATOM 450 C SER A 31 9.551 2.157 1.883 1.00 0.00 C ATOM 451 O SER A 31 10.627 1.990 2.421 1.00 0.00 O ATOM 452 CB SER A 31 10.470 1.087 -0.199 1.00 0.00 C ATOM 453 OG SER A 31 10.912 2.214 -0.941 1.00 0.00 O ATOM 0 H SER A 31 9.025 3.109 -0.760 1.00 0.00 H new ATOM 0 HA SER A 31 8.614 0.565 0.828 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.248 0.767 0.494 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.276 0.250 -0.870 1.00 0.00 H new ATOM 0 HG SER A 31 11.855 2.098 -1.181 1.00 0.00 H new ATOM 459 N GLU A 32 8.653 2.958 2.397 1.00 0.00 N ATOM 460 CA GLU A 32 8.940 3.687 3.668 1.00 0.00 C ATOM 461 C GLU A 32 8.746 2.772 4.876 1.00 0.00 C ATOM 462 O GLU A 32 9.102 3.110 5.986 1.00 0.00 O ATOM 463 CB GLU A 32 7.926 4.830 3.706 1.00 0.00 C ATOM 464 CG GLU A 32 8.532 6.077 3.057 1.00 0.00 C ATOM 465 CD GLU A 32 8.061 7.324 3.811 1.00 0.00 C ATOM 466 OE1 GLU A 32 7.772 7.206 4.990 1.00 0.00 O ATOM 467 OE2 GLU A 32 7.997 8.376 3.195 1.00 0.00 O ATOM 0 H GLU A 32 7.735 3.138 1.992 1.00 0.00 H new ATOM 0 HA GLU A 32 9.970 4.043 3.705 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.016 4.540 3.180 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.644 5.045 4.737 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.620 6.017 3.075 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.233 6.137 2.010 1.00 0.00 H new ATOM 474 N GLY A 33 8.180 1.621 4.669 1.00 0.00 N ATOM 475 CA GLY A 33 7.959 0.690 5.813 1.00 0.00 C ATOM 476 C GLY A 33 8.139 -0.756 5.348 1.00 0.00 C ATOM 477 O GLY A 33 7.337 -1.616 5.650 1.00 0.00 O ATOM 0 H GLY A 33 7.860 1.282 3.762 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.661 0.913 6.616 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.957 0.829 6.218 1.00 0.00 H new ATOM 555 N MET A 38 11.349 -4.446 -1.453 1.00 0.00 N ATOM 556 CA MET A 38 10.226 -4.312 -2.432 1.00 0.00 C ATOM 557 C MET A 38 9.221 -3.253 -1.968 1.00 0.00 C ATOM 558 O MET A 38 8.819 -3.222 -0.823 1.00 0.00 O ATOM 559 CB MET A 38 9.570 -5.692 -2.481 1.00 0.00 C ATOM 560 CG MET A 38 8.741 -5.815 -3.760 1.00 0.00 C ATOM 561 SD MET A 38 8.554 -7.562 -4.196 1.00 0.00 S ATOM 562 CE MET A 38 7.761 -8.097 -2.660 1.00 0.00 C ATOM 0 HA MET A 38 10.580 -3.993 -3.412 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.332 -6.470 -2.452 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.934 -5.836 -1.607 1.00 0.00 H new ATOM 0 HG2 MET A 38 7.762 -5.359 -3.616 1.00 0.00 H new ATOM 0 HG3 MET A 38 9.227 -5.277 -4.574 1.00 0.00 H new ATOM 0 HE1 MET A 38 7.239 -9.039 -2.829 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.518 -8.235 -1.888 1.00 0.00 H new ATOM 0 HE3 MET A 38 7.047 -7.340 -2.336 1.00 0.00 H new ATOM 572 N LYS A 39 8.818 -2.382 -2.852 1.00 0.00 N ATOM 573 CA LYS A 39 7.845 -1.318 -2.472 1.00 0.00 C ATOM 574 C LYS A 39 6.459 -1.921 -2.211 1.00 0.00 C ATOM 575 O LYS A 39 5.951 -2.711 -2.989 1.00 0.00 O ATOM 576 CB LYS A 39 7.803 -0.381 -3.681 1.00 0.00 C ATOM 577 CG LYS A 39 8.016 1.057 -3.223 1.00 0.00 C ATOM 578 CD LYS A 39 9.108 1.709 -4.074 1.00 0.00 C ATOM 579 CE LYS A 39 10.482 1.276 -3.560 1.00 0.00 C ATOM 580 NZ LYS A 39 11.167 0.695 -4.749 1.00 0.00 N ATOM 0 H LYS A 39 9.122 -2.361 -3.825 1.00 0.00 H new ATOM 0 HA LYS A 39 8.136 -0.801 -1.558 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.574 -0.662 -4.398 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.844 -0.472 -4.191 1.00 0.00 H new ATOM 0 HG2 LYS A 39 7.087 1.619 -3.312 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.300 1.076 -2.171 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.991 1.420 -5.118 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.018 2.794 -4.032 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.038 2.122 -3.157 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.392 0.543 -2.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.118 0.373 -4.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.617 -0.112 -5.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.244 1.418 -5.493 1.00 0.00 H new ATOM 594 N TRP A 40 5.838 -1.544 -1.127 1.00 0.00 N ATOM 595 CA TRP A 40 4.479 -2.079 -0.818 1.00 0.00 C ATOM 596 C TRP A 40 3.427 -1.033 -1.174 1.00 0.00 C ATOM 597 O TRP A 40 3.741 0.048 -1.634 1.00 0.00 O ATOM 598 CB TRP A 40 4.471 -2.337 0.692 1.00 0.00 C ATOM 599 CG TRP A 40 4.587 -1.035 1.418 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.751 -0.405 1.695 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.529 -0.194 1.967 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.477 0.772 2.361 1.00 0.00 N ATOM 603 CE2 TRP A 40 4.123 0.946 2.555 1.00 0.00 C ATOM 604 CE3 TRP A 40 2.126 -0.305 2.008 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.359 1.940 3.160 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.352 0.696 2.619 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.968 1.817 3.192 1.00 0.00 C ATOM 0 H TRP A 40 6.212 -0.888 -0.441 1.00 0.00 H new ATOM 0 HA TRP A 40 4.256 -2.985 -1.382 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.551 -2.846 0.980 1.00 0.00 H new ATOM 0 HB3 TRP A 40 5.298 -2.993 0.965 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.736 -0.765 1.437 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.189 1.433 2.672 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.642 -1.164 1.567 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.839 2.801 3.602 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.277 0.601 2.647 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.368 2.585 3.658 1.00 0.00 H new ATOM 618 N CYS A 41 2.183 -1.340 -0.959 1.00 0.00 N ATOM 619 CA CYS A 41 1.115 -0.351 -1.280 1.00 0.00 C ATOM 620 C CYS A 41 -0.118 -0.606 -0.414 1.00 0.00 C ATOM 621 O CYS A 41 -0.524 -1.731 -0.207 1.00 0.00 O ATOM 622 CB CYS A 41 0.784 -0.574 -2.753 1.00 0.00 C ATOM 623 SG CYS A 41 -0.545 0.556 -3.238 1.00 0.00 S ATOM 0 H CYS A 41 1.857 -2.228 -0.577 1.00 0.00 H new ATOM 0 HA CYS A 41 1.437 0.672 -1.088 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.668 -0.401 -3.367 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.478 -1.607 -2.918 1.00 0.00 H new ATOM 628 N GLY A 42 -0.716 0.434 0.089 1.00 0.00 N ATOM 629 CA GLY A 42 -1.923 0.258 0.941 1.00 0.00 C ATOM 630 C GLY A 42 -3.090 -0.229 0.080 1.00 0.00 C ATOM 631 O GLY A 42 -3.272 0.201 -1.043 1.00 0.00 O ATOM 0 H GLY A 42 -0.421 1.400 -0.053 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.719 -0.460 1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.182 1.201 1.423 1.00 0.00 H new ATOM 635 N THR A 43 -3.881 -1.125 0.600 1.00 0.00 N ATOM 636 CA THR A 43 -5.038 -1.641 -0.183 1.00 0.00 C ATOM 637 C THR A 43 -6.300 -0.847 0.164 1.00 0.00 C ATOM 638 O THR A 43 -7.313 -0.950 -0.498 1.00 0.00 O ATOM 639 CB THR A 43 -5.183 -3.103 0.243 1.00 0.00 C ATOM 640 OG1 THR A 43 -5.604 -3.158 1.598 1.00 0.00 O ATOM 641 CG2 THR A 43 -3.839 -3.818 0.094 1.00 0.00 C ATOM 0 H THR A 43 -3.776 -1.522 1.534 1.00 0.00 H new ATOM 0 HA THR A 43 -4.890 -1.546 -1.259 1.00 0.00 H new ATOM 0 HB THR A 43 -5.923 -3.594 -0.389 1.00 0.00 H new ATOM 0 HG1 THR A 43 -5.699 -4.094 1.873 1.00 0.00 H new ATOM 0 HG21 THR A 43 -3.945 -4.859 0.398 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.517 -3.775 -0.947 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.095 -3.330 0.724 1.00 0.00 H new ATOM 649 N THR A 44 -6.245 -0.055 1.201 1.00 0.00 N ATOM 650 CA THR A 44 -7.439 0.746 1.593 1.00 0.00 C ATOM 651 C THR A 44 -7.271 2.203 1.151 1.00 0.00 C ATOM 652 O THR A 44 -6.288 2.568 0.538 1.00 0.00 O ATOM 653 CB THR A 44 -7.498 0.652 3.120 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.259 0.166 3.618 1.00 0.00 O ATOM 655 CG2 THR A 44 -8.621 -0.299 3.529 1.00 0.00 C ATOM 0 H THR A 44 -5.424 0.072 1.793 1.00 0.00 H new ATOM 0 HA THR A 44 -8.352 0.377 1.126 1.00 0.00 H new ATOM 0 HB THR A 44 -7.690 1.641 3.535 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.240 0.258 4.593 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.663 -0.366 4.616 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.572 0.077 3.152 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.431 -1.288 3.112 1.00 0.00 H new ATOM 663 N GLN A 45 -8.225 3.038 1.460 1.00 0.00 N ATOM 664 CA GLN A 45 -8.124 4.471 1.060 1.00 0.00 C ATOM 665 C GLN A 45 -7.744 5.329 2.270 1.00 0.00 C ATOM 666 O GLN A 45 -7.359 6.474 2.137 1.00 0.00 O ATOM 667 CB GLN A 45 -9.520 4.840 0.556 1.00 0.00 C ATOM 668 CG GLN A 45 -9.487 5.006 -0.965 1.00 0.00 C ATOM 669 CD GLN A 45 -10.917 4.990 -1.511 1.00 0.00 C ATOM 670 OE1 GLN A 45 -11.339 5.921 -2.169 1.00 0.00 O ATOM 671 NE2 GLN A 45 -11.684 3.965 -1.265 1.00 0.00 N ATOM 0 H GLN A 45 -9.071 2.790 1.973 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.360 4.637 0.300 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.235 4.065 0.832 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -9.855 5.765 1.026 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -8.996 5.943 -1.229 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -8.905 4.203 -1.417 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -11.330 3.184 -0.713 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -12.638 3.944 -1.625 1.00 0.00 H new ATOM 680 N ASN A 46 -7.844 4.779 3.449 1.00 0.00 N ATOM 681 CA ASN A 46 -7.484 5.553 4.671 1.00 0.00 C ATOM 682 C ASN A 46 -6.603 4.697 5.583 1.00 0.00 C ATOM 683 O ASN A 46 -7.025 4.237 6.624 1.00 0.00 O ATOM 684 CB ASN A 46 -8.817 5.870 5.351 1.00 0.00 C ATOM 685 CG ASN A 46 -8.916 7.377 5.601 1.00 0.00 C ATOM 686 OD1 ASN A 46 -8.273 7.900 6.490 1.00 0.00 O ATOM 687 ND2 ASN A 46 -9.700 8.101 4.850 1.00 0.00 N ATOM 0 H ASN A 46 -8.160 3.824 3.619 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.925 6.460 4.441 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.645 5.539 4.724 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.895 5.328 6.294 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.773 9.106 5.009 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.240 7.662 4.104 1.00 0.00 H new ATOM 694 N TYR A 47 -5.382 4.476 5.187 1.00 0.00 N ATOM 695 CA TYR A 47 -4.458 3.645 6.009 1.00 0.00 C ATOM 696 C TYR A 47 -4.491 4.086 7.475 1.00 0.00 C ATOM 697 O TYR A 47 -4.373 3.283 8.379 1.00 0.00 O ATOM 698 CB TYR A 47 -3.081 3.904 5.405 1.00 0.00 C ATOM 699 CG TYR A 47 -2.124 2.828 5.844 1.00 0.00 C ATOM 700 CD1 TYR A 47 -1.860 2.645 7.204 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.503 2.014 4.892 1.00 0.00 C ATOM 702 CE1 TYR A 47 -0.975 1.646 7.615 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.616 1.014 5.300 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.351 0.827 6.663 1.00 0.00 C ATOM 705 OH TYR A 47 0.523 -0.160 7.068 1.00 0.00 O ATOM 0 H TYR A 47 -4.980 4.838 4.322 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.729 2.589 5.999 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.148 3.923 4.317 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.714 4.881 5.719 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.340 3.276 7.937 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.709 2.158 3.842 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -0.771 1.504 8.666 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.135 0.386 4.565 1.00 0.00 H new ATOM 0 HH TYR A 47 0.262 -0.484 7.955 1.00 0.00 H new ATOM 715 N ASP A 48 -4.641 5.353 7.723 1.00 0.00 N ATOM 716 CA ASP A 48 -4.669 5.830 9.134 1.00 0.00 C ATOM 717 C ASP A 48 -5.873 5.235 9.871 1.00 0.00 C ATOM 718 O ASP A 48 -5.779 4.843 11.018 1.00 0.00 O ATOM 719 CB ASP A 48 -4.794 7.350 9.037 1.00 0.00 C ATOM 720 CG ASP A 48 -3.721 8.009 9.905 1.00 0.00 C ATOM 721 OD1 ASP A 48 -3.587 7.611 11.051 1.00 0.00 O ATOM 722 OD2 ASP A 48 -3.051 8.901 9.411 1.00 0.00 O ATOM 0 H ASP A 48 -4.745 6.079 7.014 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.780 5.530 9.689 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.684 7.669 8.000 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.785 7.665 9.364 1.00 0.00 H new ATOM 727 N ALA A 49 -7.004 5.168 9.224 1.00 0.00 N ATOM 728 CA ALA A 49 -8.214 4.602 9.889 1.00 0.00 C ATOM 729 C ALA A 49 -8.397 3.128 9.514 1.00 0.00 C ATOM 730 O ALA A 49 -9.369 2.501 9.884 1.00 0.00 O ATOM 731 CB ALA A 49 -9.383 5.432 9.360 1.00 0.00 C ATOM 0 H ALA A 49 -7.144 5.481 8.263 1.00 0.00 H new ATOM 0 HA ALA A 49 -8.137 4.644 10.975 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.313 5.076 9.804 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -9.234 6.479 9.622 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.438 5.334 8.276 1.00 0.00 H new ATOM 737 N ASP A 50 -7.474 2.571 8.779 1.00 0.00 N ATOM 738 CA ASP A 50 -7.607 1.138 8.379 1.00 0.00 C ATOM 739 C ASP A 50 -6.353 0.352 8.773 1.00 0.00 C ATOM 740 O ASP A 50 -6.421 -0.611 9.510 1.00 0.00 O ATOM 741 CB ASP A 50 -7.766 1.168 6.859 1.00 0.00 C ATOM 742 CG ASP A 50 -8.927 2.091 6.487 1.00 0.00 C ATOM 743 OD1 ASP A 50 -9.996 1.923 7.051 1.00 0.00 O ATOM 744 OD2 ASP A 50 -8.729 2.949 5.643 1.00 0.00 O ATOM 0 H ASP A 50 -6.636 3.042 8.438 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.449 0.650 8.871 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.845 1.518 6.393 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.952 0.162 6.482 1.00 0.00 H new ATOM 749 N GLN A 51 -5.211 0.755 8.279 1.00 0.00 N ATOM 750 CA GLN A 51 -3.939 0.041 8.609 1.00 0.00 C ATOM 751 C GLN A 51 -3.862 -1.285 7.846 1.00 0.00 C ATOM 752 O GLN A 51 -3.682 -2.338 8.424 1.00 0.00 O ATOM 753 CB GLN A 51 -3.977 -0.203 10.120 1.00 0.00 C ATOM 754 CG GLN A 51 -2.649 0.236 10.736 1.00 0.00 C ATOM 755 CD GLN A 51 -1.711 -0.970 10.836 1.00 0.00 C ATOM 756 OE1 GLN A 51 -2.079 -2.071 10.482 1.00 0.00 O ATOM 757 NE2 GLN A 51 -0.506 -0.806 11.309 1.00 0.00 N ATOM 0 H GLN A 51 -5.103 1.555 7.656 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.062 0.623 8.324 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -4.801 0.352 10.569 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.155 -1.259 10.325 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.193 1.016 10.126 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -2.818 0.662 11.725 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -0.196 0.119 11.607 1.00 0.00 H new ATOM 0 HE22 GLN A 51 0.126 -1.603 11.381 1.00 0.00 H new ATOM 766 N LYS A 52 -3.991 -1.234 6.548 1.00 0.00 N ATOM 767 CA LYS A 52 -3.920 -2.483 5.735 1.00 0.00 C ATOM 768 C LYS A 52 -2.994 -2.268 4.536 1.00 0.00 C ATOM 769 O LYS A 52 -3.268 -1.466 3.666 1.00 0.00 O ATOM 770 CB LYS A 52 -5.355 -2.732 5.268 1.00 0.00 C ATOM 771 CG LYS A 52 -6.290 -2.744 6.479 1.00 0.00 C ATOM 772 CD LYS A 52 -6.094 -4.044 7.260 1.00 0.00 C ATOM 773 CE LYS A 52 -7.456 -4.675 7.551 1.00 0.00 C ATOM 774 NZ LYS A 52 -7.558 -4.692 9.037 1.00 0.00 N ATOM 0 H LYS A 52 -4.143 -0.379 6.013 1.00 0.00 H new ATOM 0 HA LYS A 52 -3.525 -3.328 6.299 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -5.661 -1.955 4.567 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.417 -3.682 4.738 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.083 -1.887 7.120 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -7.326 -2.656 6.153 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -5.476 -4.735 6.687 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -5.567 -3.844 8.193 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.264 -4.095 7.106 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -7.522 -5.682 7.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -8.467 -5.111 9.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.779 -5.257 9.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -7.499 -3.719 9.400 1.00 0.00 H new ATOM 788 N PHE A 53 -1.898 -2.975 4.479 1.00 0.00 N ATOM 789 CA PHE A 53 -0.962 -2.799 3.331 1.00 0.00 C ATOM 790 C PHE A 53 -0.728 -4.129 2.612 1.00 0.00 C ATOM 791 O PHE A 53 -1.081 -5.186 3.098 1.00 0.00 O ATOM 792 CB PHE A 53 0.347 -2.297 3.941 1.00 0.00 C ATOM 793 CG PHE A 53 0.984 -3.400 4.754 1.00 0.00 C ATOM 794 CD1 PHE A 53 0.484 -3.714 6.022 1.00 0.00 C ATOM 795 CD2 PHE A 53 2.074 -4.110 4.235 1.00 0.00 C ATOM 796 CE1 PHE A 53 1.073 -4.738 6.774 1.00 0.00 C ATOM 797 CE2 PHE A 53 2.664 -5.134 4.985 1.00 0.00 C ATOM 798 CZ PHE A 53 2.163 -5.448 6.255 1.00 0.00 C ATOM 0 H PHE A 53 -1.611 -3.664 5.174 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.365 -2.104 2.594 1.00 0.00 H new ATOM 0 HB2 PHE A 53 1.027 -1.974 3.153 1.00 0.00 H new ATOM 0 HB3 PHE A 53 0.156 -1.430 4.573 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -0.357 -3.166 6.421 1.00 0.00 H new ATOM 0 HD2 PHE A 53 2.459 -3.867 3.256 1.00 0.00 H new ATOM 0 HE1 PHE A 53 0.687 -4.980 7.753 1.00 0.00 H new ATOM 0 HE2 PHE A 53 3.505 -5.681 4.585 1.00 0.00 H new ATOM 0 HZ PHE A 53 2.618 -6.238 6.834 1.00 0.00 H new ATOM 808 N GLY A 54 -0.120 -4.074 1.462 1.00 0.00 N ATOM 809 CA GLY A 54 0.163 -5.316 0.694 1.00 0.00 C ATOM 810 C GLY A 54 1.454 -5.102 -0.097 1.00 0.00 C ATOM 811 O GLY A 54 2.306 -4.334 0.295 1.00 0.00 O ATOM 0 H GLY A 54 0.196 -3.212 1.017 1.00 0.00 H new ATOM 0 HA2 GLY A 54 0.267 -6.166 1.369 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -0.663 -5.543 0.020 1.00 0.00 H new ATOM 815 N PHE A 55 1.608 -5.760 -1.210 1.00 0.00 N ATOM 816 CA PHE A 55 2.849 -5.565 -2.010 1.00 0.00 C ATOM 817 C PHE A 55 2.525 -4.818 -3.303 1.00 0.00 C ATOM 818 O PHE A 55 1.378 -4.687 -3.682 1.00 0.00 O ATOM 819 CB PHE A 55 3.357 -6.975 -2.321 1.00 0.00 C ATOM 820 CG PHE A 55 3.486 -7.764 -1.042 1.00 0.00 C ATOM 821 CD1 PHE A 55 4.622 -7.613 -0.239 1.00 0.00 C ATOM 822 CD2 PHE A 55 2.472 -8.652 -0.660 1.00 0.00 C ATOM 823 CE1 PHE A 55 4.745 -8.349 0.945 1.00 0.00 C ATOM 824 CE2 PHE A 55 2.595 -9.387 0.523 1.00 0.00 C ATOM 825 CZ PHE A 55 3.731 -9.236 1.327 1.00 0.00 C ATOM 0 H PHE A 55 0.935 -6.420 -1.599 1.00 0.00 H new ATOM 0 HA PHE A 55 3.594 -4.977 -1.475 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.670 -7.477 -3.002 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.322 -6.921 -2.825 1.00 0.00 H new ATOM 0 HD1 PHE A 55 5.404 -6.928 -0.533 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.595 -8.769 -1.279 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.622 -8.233 1.564 1.00 0.00 H new ATOM 0 HE2 PHE A 55 1.813 -10.072 0.817 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.825 -9.803 2.241 1.00 0.00 H new ATOM 835 N CYS A 56 3.524 -4.325 -3.987 1.00 0.00 N ATOM 836 CA CYS A 56 3.255 -3.589 -5.255 1.00 0.00 C ATOM 837 C CYS A 56 3.966 -4.254 -6.445 1.00 0.00 C ATOM 838 O CYS A 56 4.683 -3.597 -7.173 1.00 0.00 O ATOM 839 CB CYS A 56 3.809 -2.187 -5.019 1.00 0.00 C ATOM 840 SG CYS A 56 2.611 -0.963 -5.602 1.00 0.00 S ATOM 0 H CYS A 56 4.507 -4.400 -3.724 1.00 0.00 H new ATOM 0 HA CYS A 56 2.193 -3.581 -5.499 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.012 -2.038 -3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 56 4.756 -2.065 -5.545 1.00 0.00 H new ATOM 845 N PRO A 57 3.738 -5.535 -6.617 1.00 0.00 N ATOM 846 CA PRO A 57 4.357 -6.275 -7.742 1.00 0.00 C ATOM 847 C PRO A 57 3.970 -5.638 -9.081 1.00 0.00 C ATOM 848 O PRO A 57 2.873 -5.818 -9.569 1.00 0.00 O ATOM 849 CB PRO A 57 3.741 -7.671 -7.608 1.00 0.00 C ATOM 850 CG PRO A 57 2.783 -7.673 -6.402 1.00 0.00 C ATOM 851 CD PRO A 57 2.862 -6.308 -5.706 1.00 0.00 C ATOM 0 HA PRO A 57 5.447 -6.279 -7.714 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.203 -7.936 -8.518 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.523 -8.418 -7.471 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.763 -7.871 -6.731 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.053 -8.468 -5.707 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.879 -5.848 -5.601 1.00 0.00 H new ATOM 0 HD3 PRO A 57 3.286 -6.387 -4.705 1.00 0.00 H new