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 24 HIS : no HD1:sc= -0.625 X(o=0.55,f=0.71) USER MOD Set 1.2: A 26 TYR OH : rot -86:sc= 1.17 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 THR OG1 : rot -150:sc= -0.689 USER MOD Single : A 9 ASN : amide:sc= -0.21 K(o=-0.21,f=-2.4!) USER MOD Single : A 10 SER OG : rot -130:sc= -1.16 USER MOD Single : A 11 ASN : amide:sc= -0.403 K(o=-0.4,f=-3!) USER MOD Single : A 16 HIS :FLIP no HD1:sc= -2.11! C(o=-4.6!,f=-2.1!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= -0.302 K(o=-0.3,f=-2.8!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.006) USER MOD Single : A 25 ASN : amide:sc= -2.62! C(o=-2.6!,f=-5.4!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0151 USER MOD Single : A 30 THR OG1 : rot 135:sc= 0.499 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0611 USER MOD Single : A 38 MET CE :methyl -117:sc= 0 (180deg=-0.0491) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 180:sc= -0.127 USER MOD Single : A 44 THR OG1 : rot 130:sc= 0.0443 USER MOD Single : A 45 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.016) USER MOD Single : A 46 ASN : amide:sc= -0.452 K(o=-0.45,f=-3.7!) USER MOD Single : A 47 TYR OH : rot 30:sc= 0 USER MOD Single : A 51 GLN : amide:sc=-0.000193 X(o=-0.00019,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 3 -1.544 -3.202 -9.691 1.00 0.00 N ATOM 39 CA VAL A 3 -0.846 -3.664 -8.455 1.00 0.00 C ATOM 40 C VAL A 3 -1.771 -4.558 -7.625 1.00 0.00 C ATOM 41 O VAL A 3 -2.619 -4.084 -6.895 1.00 0.00 O ATOM 42 CB VAL A 3 -0.507 -2.383 -7.691 1.00 0.00 C ATOM 43 CG1 VAL A 3 0.398 -2.721 -6.504 1.00 0.00 C ATOM 44 CG2 VAL A 3 0.219 -1.409 -8.622 1.00 0.00 C ATOM 0 HA VAL A 3 0.043 -4.253 -8.679 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.427 -1.923 -7.329 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.640 -1.808 -5.959 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -0.117 -3.414 -5.839 1.00 0.00 H new ATOM 0 HG13 VAL A 3 1.317 -3.181 -6.867 1.00 0.00 H new ATOM 0 HG21 VAL A 3 0.460 -0.496 -8.077 1.00 0.00 H new ATOM 0 HG22 VAL A 3 1.138 -1.869 -8.985 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.424 -1.167 -9.468 1.00 0.00 H new ATOM 54 N GLN A 4 -1.612 -5.849 -7.730 1.00 0.00 N ATOM 55 CA GLN A 4 -2.481 -6.774 -6.946 1.00 0.00 C ATOM 56 C GLN A 4 -1.655 -7.492 -5.879 1.00 0.00 C ATOM 57 O GLN A 4 -0.506 -7.824 -6.091 1.00 0.00 O ATOM 58 CB GLN A 4 -3.019 -7.774 -7.970 1.00 0.00 C ATOM 59 CG GLN A 4 -1.849 -8.410 -8.724 1.00 0.00 C ATOM 60 CD GLN A 4 -2.144 -9.890 -8.970 1.00 0.00 C ATOM 61 OE1 GLN A 4 -3.087 -10.228 -9.657 1.00 0.00 O ATOM 62 NE2 GLN A 4 -1.372 -10.794 -8.433 1.00 0.00 N ATOM 0 H GLN A 4 -0.919 -6.304 -8.324 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.284 -6.249 -6.428 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.605 -8.545 -7.469 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -3.686 -7.271 -8.670 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -1.692 -7.897 -9.673 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -0.930 -8.302 -8.148 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -0.580 -10.511 -7.856 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -1.560 -11.784 -8.590 1.00 0.00 H new ATOM 71 N THR A 5 -2.227 -7.736 -4.730 1.00 0.00 N ATOM 72 CA THR A 5 -1.460 -8.433 -3.659 1.00 0.00 C ATOM 73 C THR A 5 -2.258 -9.599 -3.083 1.00 0.00 C ATOM 74 O THR A 5 -3.421 -9.786 -3.382 1.00 0.00 O ATOM 75 CB THR A 5 -1.193 -7.390 -2.571 1.00 0.00 C ATOM 76 OG1 THR A 5 -1.059 -8.048 -1.319 1.00 0.00 O ATOM 77 CG2 THR A 5 -2.344 -6.381 -2.489 1.00 0.00 C ATOM 0 H THR A 5 -3.186 -7.485 -4.488 1.00 0.00 H new ATOM 0 HA THR A 5 -0.533 -8.846 -4.056 1.00 0.00 H new ATOM 0 HB THR A 5 -0.277 -6.854 -2.818 1.00 0.00 H new ATOM 0 HG1 THR A 5 -1.359 -7.451 -0.602 1.00 0.00 H new ATOM 0 HG21 THR A 5 -2.132 -5.650 -1.709 1.00 0.00 H new ATOM 0 HG22 THR A 5 -2.449 -5.870 -3.446 1.00 0.00 H new ATOM 0 HG23 THR A 5 -3.271 -6.904 -2.253 1.00 0.00 H new ATOM 85 N ARG A 6 -1.629 -10.383 -2.256 1.00 0.00 N ATOM 86 CA ARG A 6 -2.329 -11.548 -1.644 1.00 0.00 C ATOM 87 C ARG A 6 -1.528 -12.084 -0.453 1.00 0.00 C ATOM 88 O ARG A 6 -0.611 -12.864 -0.614 1.00 0.00 O ATOM 89 CB ARG A 6 -2.401 -12.596 -2.753 1.00 0.00 C ATOM 90 CG ARG A 6 -3.561 -13.553 -2.477 1.00 0.00 C ATOM 91 CD ARG A 6 -3.011 -14.952 -2.191 1.00 0.00 C ATOM 92 NE ARG A 6 -4.010 -15.577 -1.278 1.00 0.00 N ATOM 93 CZ ARG A 6 -4.287 -16.848 -1.384 1.00 0.00 C ATOM 94 NH1 ARG A 6 -3.326 -17.712 -1.569 1.00 0.00 N ATOM 95 NH2 ARG A 6 -5.525 -17.254 -1.305 1.00 0.00 N ATOM 0 H ARG A 6 -0.655 -10.268 -1.975 1.00 0.00 H new ATOM 0 HA ARG A 6 -3.317 -11.282 -1.268 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -2.539 -12.110 -3.719 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -1.464 -13.150 -2.806 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -4.144 -13.199 -1.627 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.233 -13.583 -3.334 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -2.900 -15.528 -3.109 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -2.027 -14.902 -1.725 1.00 0.00 H new ATOM 0 HE ARG A 6 -4.477 -15.011 -0.570 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -2.359 -17.394 -1.631 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.542 -18.705 -1.652 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -6.275 -16.578 -1.161 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -5.742 -18.247 -1.388 1.00 0.00 H new ATOM 109 N GLY A 7 -1.864 -11.677 0.740 1.00 0.00 N ATOM 110 CA GLY A 7 -1.114 -12.172 1.929 1.00 0.00 C ATOM 111 C GLY A 7 -0.976 -11.044 2.953 1.00 0.00 C ATOM 112 O GLY A 7 -0.916 -11.278 4.143 1.00 0.00 O ATOM 0 H GLY A 7 -2.622 -11.026 0.943 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.636 -13.019 2.374 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.128 -12.527 1.628 1.00 0.00 H new ATOM 116 N GLY A 8 -0.923 -9.822 2.501 1.00 0.00 N ATOM 117 CA GLY A 8 -0.789 -8.684 3.451 1.00 0.00 C ATOM 118 C GLY A 8 -1.996 -8.658 4.389 1.00 0.00 C ATOM 119 O GLY A 8 -2.495 -9.686 4.804 1.00 0.00 O ATOM 0 H GLY A 8 -0.967 -9.563 1.515 1.00 0.00 H new ATOM 0 HA2 GLY A 8 0.131 -8.784 4.027 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -0.721 -7.745 2.902 1.00 0.00 H new ATOM 123 N ASN A 9 -2.470 -7.490 4.726 1.00 0.00 N ATOM 124 CA ASN A 9 -3.646 -7.396 5.636 1.00 0.00 C ATOM 125 C ASN A 9 -4.939 -7.309 4.821 1.00 0.00 C ATOM 126 O ASN A 9 -6.007 -7.082 5.354 1.00 0.00 O ATOM 127 CB ASN A 9 -3.426 -6.112 6.435 1.00 0.00 C ATOM 128 CG ASN A 9 -4.057 -6.256 7.820 1.00 0.00 C ATOM 129 OD1 ASN A 9 -4.720 -7.235 8.099 1.00 0.00 O ATOM 130 ND2 ASN A 9 -3.877 -5.317 8.707 1.00 0.00 N ATOM 0 H ASN A 9 -2.093 -6.596 4.410 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.739 -8.267 6.284 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.359 -5.909 6.530 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -3.867 -5.265 5.910 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -4.293 -5.405 9.634 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.320 -4.495 8.473 1.00 0.00 H new ATOM 137 N SER A 10 -4.850 -7.488 3.530 1.00 0.00 N ATOM 138 CA SER A 10 -6.075 -7.415 2.682 1.00 0.00 C ATOM 139 C SER A 10 -6.653 -8.816 2.466 1.00 0.00 C ATOM 140 O SER A 10 -7.675 -8.987 1.832 1.00 0.00 O ATOM 141 CB SER A 10 -5.604 -6.817 1.354 1.00 0.00 C ATOM 142 OG SER A 10 -5.402 -7.859 0.409 1.00 0.00 O ATOM 0 H SER A 10 -3.984 -7.681 3.027 1.00 0.00 H new ATOM 0 HA SER A 10 -6.860 -6.816 3.142 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.344 -6.110 0.979 1.00 0.00 H new ATOM 0 HB3 SER A 10 -4.678 -6.261 1.502 1.00 0.00 H new ATOM 0 HG SER A 10 -4.520 -7.758 -0.005 1.00 0.00 H new ATOM 148 N ASN A 11 -6.006 -9.819 2.992 1.00 0.00 N ATOM 149 CA ASN A 11 -6.518 -11.210 2.822 1.00 0.00 C ATOM 150 C ASN A 11 -6.672 -11.548 1.337 1.00 0.00 C ATOM 151 O ASN A 11 -7.339 -12.497 0.975 1.00 0.00 O ATOM 152 CB ASN A 11 -7.878 -11.217 3.520 1.00 0.00 C ATOM 153 CG ASN A 11 -7.832 -12.172 4.713 1.00 0.00 C ATOM 154 OD1 ASN A 11 -6.939 -12.990 4.818 1.00 0.00 O ATOM 155 ND2 ASN A 11 -8.762 -12.103 5.625 1.00 0.00 N ATOM 0 H ASN A 11 -5.145 -9.737 3.532 1.00 0.00 H new ATOM 0 HA ASN A 11 -5.839 -11.952 3.241 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -8.132 -10.211 3.855 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.656 -11.527 2.822 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.739 -12.735 6.425 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.512 -11.417 5.538 1.00 0.00 H new ATOM 162 N GLY A 12 -6.061 -10.783 0.474 1.00 0.00 N ATOM 163 CA GLY A 12 -6.175 -11.069 -0.983 1.00 0.00 C ATOM 164 C GLY A 12 -6.963 -9.948 -1.665 1.00 0.00 C ATOM 165 O GLY A 12 -8.118 -10.104 -2.005 1.00 0.00 O ATOM 0 H GLY A 12 -5.489 -9.974 0.715 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.183 -11.152 -1.427 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.675 -12.025 -1.138 1.00 0.00 H new ATOM 169 N ALA A 13 -6.343 -8.818 -1.870 1.00 0.00 N ATOM 170 CA ALA A 13 -7.053 -7.686 -2.534 1.00 0.00 C ATOM 171 C ALA A 13 -6.095 -6.936 -3.463 1.00 0.00 C ATOM 172 O ALA A 13 -4.895 -7.120 -3.410 1.00 0.00 O ATOM 173 CB ALA A 13 -7.512 -6.778 -1.391 1.00 0.00 C ATOM 0 H ALA A 13 -5.376 -8.629 -1.607 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.890 -8.025 -3.145 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -8.044 -5.919 -1.800 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -8.175 -7.334 -0.728 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.644 -6.433 -0.829 1.00 0.00 H new ATOM 179 N LEU A 14 -6.611 -6.094 -4.314 1.00 0.00 N ATOM 180 CA LEU A 14 -5.726 -5.333 -5.242 1.00 0.00 C ATOM 181 C LEU A 14 -5.363 -3.977 -4.630 1.00 0.00 C ATOM 182 O LEU A 14 -6.223 -3.181 -4.311 1.00 0.00 O ATOM 183 CB LEU A 14 -6.555 -5.144 -6.514 1.00 0.00 C ATOM 184 CG LEU A 14 -5.630 -5.138 -7.734 1.00 0.00 C ATOM 185 CD1 LEU A 14 -6.070 -6.227 -8.714 1.00 0.00 C ATOM 186 CD2 LEU A 14 -5.701 -3.774 -8.423 1.00 0.00 C ATOM 0 H LEU A 14 -7.608 -5.899 -4.408 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.789 -5.853 -5.441 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.288 -5.946 -6.605 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.111 -4.208 -6.462 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.606 -5.330 -7.413 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.411 -6.223 -9.583 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.018 -7.199 -8.224 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.094 -6.036 -9.034 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.042 -3.770 -9.291 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.725 -3.581 -8.743 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.387 -2.997 -7.726 1.00 0.00 H new ATOM 198 N CYS A 15 -4.096 -3.704 -4.468 1.00 0.00 N ATOM 199 CA CYS A 15 -3.687 -2.394 -3.882 1.00 0.00 C ATOM 200 C CYS A 15 -4.415 -1.261 -4.618 1.00 0.00 C ATOM 201 O CYS A 15 -4.816 -1.412 -5.756 1.00 0.00 O ATOM 202 CB CYS A 15 -2.159 -2.340 -4.091 1.00 0.00 C ATOM 203 SG CYS A 15 -1.599 -0.659 -4.500 1.00 0.00 S ATOM 0 H CYS A 15 -3.329 -4.329 -4.715 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.940 -2.284 -2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.655 -2.682 -3.187 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.876 -3.023 -4.892 1.00 0.00 H new ATOM 208 N HIS A 16 -4.593 -0.131 -3.988 1.00 0.00 N ATOM 209 CA HIS A 16 -5.298 0.987 -4.682 1.00 0.00 C ATOM 210 C HIS A 16 -4.523 2.296 -4.532 1.00 0.00 C ATOM 211 O HIS A 16 -3.638 2.430 -3.711 1.00 0.00 O ATOM 212 CB HIS A 16 -6.680 1.081 -4.020 1.00 0.00 C ATOM 213 CG HIS A 16 -7.183 2.503 -4.032 1.00 0.00 C ATOM 214 ND1 HIS A 16 -7.875 3.222 -4.976 1.00 0.00 N flip ATOM 215 CD2 HIS A 16 -6.983 3.369 -2.968 1.00 0.00 C flip ATOM 216 CE1 HIS A 16 -8.100 4.513 -4.508 1.00 0.00 C flip ATOM 217 NE2 HIS A 16 -7.543 4.549 -3.295 1.00 0.00 N flip ATOM 0 H HIS A 16 -4.286 0.066 -3.036 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.383 0.805 -5.753 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.385 0.437 -4.546 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -6.622 0.719 -2.993 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.471 3.139 -2.045 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.615 5.314 -5.017 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -7.542 5.370 -2.690 1.00 0.00 H new ATOM 225 N PHE A 17 -4.870 3.261 -5.333 1.00 0.00 N ATOM 226 CA PHE A 17 -4.183 4.585 -5.269 1.00 0.00 C ATOM 227 C PHE A 17 -5.148 5.703 -5.688 1.00 0.00 C ATOM 228 O PHE A 17 -5.986 5.499 -6.544 1.00 0.00 O ATOM 229 CB PHE A 17 -3.030 4.485 -6.271 1.00 0.00 C ATOM 230 CG PHE A 17 -1.922 3.628 -5.705 1.00 0.00 C ATOM 231 CD1 PHE A 17 -1.540 3.766 -4.364 1.00 0.00 C ATOM 232 CD2 PHE A 17 -1.272 2.699 -6.526 1.00 0.00 C ATOM 233 CE1 PHE A 17 -0.508 2.973 -3.847 1.00 0.00 C ATOM 234 CE2 PHE A 17 -0.239 1.908 -6.009 1.00 0.00 C ATOM 235 CZ PHE A 17 0.143 2.045 -4.670 1.00 0.00 C ATOM 0 H PHE A 17 -5.606 3.192 -6.036 1.00 0.00 H new ATOM 0 HA PHE A 17 -3.835 4.817 -4.263 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -3.388 4.058 -7.208 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -2.649 5.480 -6.500 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -2.041 4.483 -3.730 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -1.568 2.592 -7.559 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.214 3.077 -2.813 1.00 0.00 H new ATOM 0 HE2 PHE A 17 0.263 1.192 -6.643 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.940 1.435 -4.271 1.00 0.00 H new ATOM 245 N PRO A 18 -4.980 6.862 -5.100 1.00 0.00 N ATOM 246 CA PRO A 18 -3.948 7.079 -4.057 1.00 0.00 C ATOM 247 C PRO A 18 -4.402 6.446 -2.739 1.00 0.00 C ATOM 248 O PRO A 18 -5.557 6.106 -2.574 1.00 0.00 O ATOM 249 CB PRO A 18 -3.926 8.607 -3.936 1.00 0.00 C ATOM 250 CG PRO A 18 -4.972 9.191 -4.907 1.00 0.00 C ATOM 251 CD PRO A 18 -5.802 8.033 -5.474 1.00 0.00 C ATOM 0 HA PRO A 18 -2.976 6.645 -4.292 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -4.149 8.909 -2.913 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.934 8.991 -4.173 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -5.616 9.902 -4.389 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.480 9.736 -5.713 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -6.799 7.990 -5.035 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.933 8.113 -6.553 1.00 0.00 H new ATOM 259 N PHE A 19 -3.517 6.295 -1.793 1.00 0.00 N ATOM 260 CA PHE A 19 -3.932 5.696 -0.495 1.00 0.00 C ATOM 261 C PHE A 19 -3.238 6.413 0.670 1.00 0.00 C ATOM 262 O PHE A 19 -2.033 6.365 0.823 1.00 0.00 O ATOM 263 CB PHE A 19 -3.536 4.216 -0.592 1.00 0.00 C ATOM 264 CG PHE A 19 -2.122 3.990 -0.104 1.00 0.00 C ATOM 265 CD1 PHE A 19 -1.031 4.351 -0.900 1.00 0.00 C ATOM 266 CD2 PHE A 19 -1.911 3.394 1.139 1.00 0.00 C ATOM 267 CE1 PHE A 19 0.274 4.112 -0.451 1.00 0.00 C ATOM 268 CE2 PHE A 19 -0.610 3.157 1.592 1.00 0.00 C ATOM 269 CZ PHE A 19 0.484 3.515 0.797 1.00 0.00 C ATOM 0 H PHE A 19 -2.534 6.558 -1.861 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.001 5.798 -0.305 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.227 3.614 -0.002 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.624 3.881 -1.626 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -1.194 4.814 -1.862 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.755 3.115 1.753 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.117 4.388 -1.067 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.449 2.697 2.556 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.489 3.331 1.146 1.00 0.00 H new ATOM 279 N LEU A 20 -4.003 7.088 1.485 1.00 0.00 N ATOM 280 CA LEU A 20 -3.414 7.826 2.638 1.00 0.00 C ATOM 281 C LEU A 20 -2.665 6.868 3.565 1.00 0.00 C ATOM 282 O LEU A 20 -3.249 5.996 4.175 1.00 0.00 O ATOM 283 CB LEU A 20 -4.614 8.433 3.364 1.00 0.00 C ATOM 284 CG LEU A 20 -4.339 9.905 3.672 1.00 0.00 C ATOM 285 CD1 LEU A 20 -5.572 10.518 4.338 1.00 0.00 C ATOM 286 CD2 LEU A 20 -3.140 10.020 4.616 1.00 0.00 C ATOM 0 H LEU A 20 -5.017 7.160 1.400 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.695 8.580 2.318 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.509 8.341 2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.806 7.888 4.288 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.118 10.435 2.746 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.381 11.568 4.560 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.426 10.438 3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.788 9.985 5.264 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.947 11.071 4.833 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.356 9.491 5.544 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.262 9.580 4.144 1.00 0.00 H new ATOM 298 N TYR A 21 -1.377 7.030 3.684 1.00 0.00 N ATOM 299 CA TYR A 21 -0.591 6.136 4.581 1.00 0.00 C ATOM 300 C TYR A 21 0.011 6.956 5.726 1.00 0.00 C ATOM 301 O TYR A 21 1.061 7.553 5.588 1.00 0.00 O ATOM 302 CB TYR A 21 0.506 5.554 3.690 1.00 0.00 C ATOM 303 CG TYR A 21 1.607 4.975 4.548 1.00 0.00 C ATOM 304 CD1 TYR A 21 1.290 4.246 5.699 1.00 0.00 C ATOM 305 CD2 TYR A 21 2.948 5.171 4.190 1.00 0.00 C ATOM 306 CE1 TYR A 21 2.312 3.712 6.493 1.00 0.00 C ATOM 307 CE2 TYR A 21 3.969 4.637 4.984 1.00 0.00 C ATOM 308 CZ TYR A 21 3.651 3.907 6.135 1.00 0.00 C ATOM 309 OH TYR A 21 4.659 3.381 6.919 1.00 0.00 O ATOM 0 H TYR A 21 -0.833 7.744 3.198 1.00 0.00 H new ATOM 0 HA TYR A 21 -1.197 5.352 5.035 1.00 0.00 H new ATOM 0 HB2 TYR A 21 0.091 4.781 3.044 1.00 0.00 H new ATOM 0 HB3 TYR A 21 0.909 6.330 3.039 1.00 0.00 H new ATOM 0 HD1 TYR A 21 0.257 4.095 5.975 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.193 5.734 3.302 1.00 0.00 H new ATOM 0 HE1 TYR A 21 2.067 3.150 7.382 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.002 4.788 4.709 1.00 0.00 H new ATOM 0 HH TYR A 21 5.529 3.607 6.529 1.00 0.00 H new ATOM 319 N ASN A 22 -0.654 7.001 6.848 1.00 0.00 N ATOM 320 CA ASN A 22 -0.128 7.796 7.995 1.00 0.00 C ATOM 321 C ASN A 22 -0.101 9.277 7.615 1.00 0.00 C ATOM 322 O ASN A 22 0.888 9.959 7.794 1.00 0.00 O ATOM 323 CB ASN A 22 1.287 7.270 8.241 1.00 0.00 C ATOM 324 CG ASN A 22 1.302 6.439 9.525 1.00 0.00 C ATOM 325 OD1 ASN A 22 0.440 6.588 10.370 1.00 0.00 O ATOM 326 ND2 ASN A 22 2.251 5.562 9.710 1.00 0.00 N ATOM 0 H ASN A 22 -1.538 6.522 7.020 1.00 0.00 H new ATOM 0 HA ASN A 22 -0.744 7.700 8.889 1.00 0.00 H new ATOM 0 HB2 ASN A 22 1.613 6.662 7.397 1.00 0.00 H new ATOM 0 HB3 ASN A 22 1.987 8.101 8.324 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.269 5.002 10.563 1.00 0.00 H new ATOM 0 HD22 ASN A 22 2.974 5.436 9.002 1.00 0.00 H new ATOM 333 N ASN A 23 -1.186 9.773 7.083 1.00 0.00 N ATOM 334 CA ASN A 23 -1.241 11.206 6.677 1.00 0.00 C ATOM 335 C ASN A 23 -0.339 11.444 5.464 1.00 0.00 C ATOM 336 O ASN A 23 -0.059 12.567 5.095 1.00 0.00 O ATOM 337 CB ASN A 23 -0.737 11.991 7.889 1.00 0.00 C ATOM 338 CG ASN A 23 -1.406 13.368 7.919 1.00 0.00 C ATOM 339 OD1 ASN A 23 -0.912 14.309 7.330 1.00 0.00 O ATOM 340 ND2 ASN A 23 -2.517 13.525 8.585 1.00 0.00 N ATOM 0 H ASN A 23 -2.041 9.244 6.912 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.247 11.514 6.391 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.960 11.447 8.807 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.346 12.102 7.839 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -2.971 14.438 8.611 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -2.931 12.735 9.079 1.00 0.00 H new ATOM 347 N HIS A 24 0.118 10.392 4.839 1.00 0.00 N ATOM 348 CA HIS A 24 1.000 10.553 3.648 1.00 0.00 C ATOM 349 C HIS A 24 0.296 10.023 2.396 1.00 0.00 C ATOM 350 O HIS A 24 0.550 8.922 1.950 1.00 0.00 O ATOM 351 CB HIS A 24 2.241 9.716 3.959 1.00 0.00 C ATOM 352 CG HIS A 24 3.477 10.537 3.712 1.00 0.00 C ATOM 353 ND1 HIS A 24 4.417 10.773 4.703 1.00 0.00 N ATOM 354 CD2 HIS A 24 3.941 11.183 2.593 1.00 0.00 C ATOM 355 CE1 HIS A 24 5.390 11.531 4.167 1.00 0.00 C ATOM 356 NE2 HIS A 24 5.150 11.810 2.883 1.00 0.00 N ATOM 0 H HIS A 24 -0.082 9.427 5.103 1.00 0.00 H new ATOM 0 HA HIS A 24 1.250 11.596 3.456 1.00 0.00 H new ATOM 0 HB2 HIS A 24 2.216 9.381 4.996 1.00 0.00 H new ATOM 0 HB3 HIS A 24 2.255 8.822 3.335 1.00 0.00 H new ATOM 0 HD2 HIS A 24 3.444 11.202 1.634 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.260 11.873 4.709 1.00 0.00 H new ATOM 0 HE2 HIS A 24 5.728 12.363 2.251 1.00 0.00 H new ATOM 364 N ASN A 25 -0.588 10.795 1.824 1.00 0.00 N ATOM 365 CA ASN A 25 -1.303 10.328 0.602 1.00 0.00 C ATOM 366 C ASN A 25 -0.294 9.858 -0.449 1.00 0.00 C ATOM 367 O ASN A 25 0.321 10.652 -1.132 1.00 0.00 O ATOM 368 CB ASN A 25 -2.079 11.547 0.100 1.00 0.00 C ATOM 369 CG ASN A 25 -3.544 11.434 0.531 1.00 0.00 C ATOM 370 OD1 ASN A 25 -4.077 10.348 0.660 1.00 0.00 O ATOM 371 ND2 ASN A 25 -4.198 12.547 0.746 1.00 0.00 N ATOM 0 H ASN A 25 -0.846 11.727 2.149 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.965 9.486 0.806 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.640 12.461 0.501 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -2.012 11.612 -0.986 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.178 12.516 1.029 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.728 13.445 0.631 1.00 0.00 H new ATOM 377 N TYR A 26 -0.117 8.572 -0.582 1.00 0.00 N ATOM 378 CA TYR A 26 0.854 8.051 -1.586 1.00 0.00 C ATOM 379 C TYR A 26 0.115 7.538 -2.821 1.00 0.00 C ATOM 380 O TYR A 26 -0.683 6.628 -2.743 1.00 0.00 O ATOM 381 CB TYR A 26 1.567 6.897 -0.884 1.00 0.00 C ATOM 382 CG TYR A 26 2.806 7.411 -0.194 1.00 0.00 C ATOM 383 CD1 TYR A 26 3.901 7.842 -0.950 1.00 0.00 C ATOM 384 CD2 TYR A 26 2.858 7.453 1.203 1.00 0.00 C ATOM 385 CE1 TYR A 26 5.051 8.316 -0.309 1.00 0.00 C ATOM 386 CE2 TYR A 26 4.007 7.927 1.846 1.00 0.00 C ATOM 387 CZ TYR A 26 5.105 8.360 1.090 1.00 0.00 C ATOM 388 OH TYR A 26 6.239 8.827 1.723 1.00 0.00 O ATOM 0 H TYR A 26 -0.603 7.859 -0.038 1.00 0.00 H new ATOM 0 HA TYR A 26 1.548 8.821 -1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.900 6.433 -0.157 1.00 0.00 H new ATOM 0 HB3 TYR A 26 1.835 6.128 -1.608 1.00 0.00 H new ATOM 0 HD1 TYR A 26 3.859 7.809 -2.029 1.00 0.00 H new ATOM 0 HD2 TYR A 26 2.012 7.120 1.785 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.897 8.648 -0.893 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.048 7.959 2.925 1.00 0.00 H new ATOM 0 HH TYR A 26 6.880 8.094 1.828 1.00 0.00 H new ATOM 398 N THR A 27 0.376 8.105 -3.965 1.00 0.00 N ATOM 399 CA THR A 27 -0.317 7.631 -5.195 1.00 0.00 C ATOM 400 C THR A 27 0.482 6.495 -5.841 1.00 0.00 C ATOM 401 O THR A 27 0.486 6.331 -7.045 1.00 0.00 O ATOM 402 CB THR A 27 -0.365 8.849 -6.119 1.00 0.00 C ATOM 403 OG1 THR A 27 -0.260 10.036 -5.341 1.00 0.00 O ATOM 404 CG2 THR A 27 -1.684 8.849 -6.896 1.00 0.00 C ATOM 0 H THR A 27 1.035 8.871 -4.102 1.00 0.00 H new ATOM 0 HA THR A 27 -1.314 7.242 -4.987 1.00 0.00 H new ATOM 0 HB THR A 27 0.465 8.808 -6.825 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.289 10.818 -5.931 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.718 9.717 -7.554 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.756 7.939 -7.491 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.519 8.891 -6.196 1.00 0.00 H new ATOM 412 N ASP A 28 1.160 5.713 -5.047 1.00 0.00 N ATOM 413 CA ASP A 28 1.962 4.588 -5.608 1.00 0.00 C ATOM 414 C ASP A 28 2.472 3.694 -4.477 1.00 0.00 C ATOM 415 O ASP A 28 2.035 3.793 -3.348 1.00 0.00 O ATOM 416 CB ASP A 28 3.129 5.258 -6.334 1.00 0.00 C ATOM 417 CG ASP A 28 2.832 5.314 -7.834 1.00 0.00 C ATOM 418 OD1 ASP A 28 2.082 4.472 -8.299 1.00 0.00 O ATOM 419 OD2 ASP A 28 3.358 6.197 -8.490 1.00 0.00 O ATOM 0 H ASP A 28 1.194 5.804 -4.032 1.00 0.00 H new ATOM 0 HA ASP A 28 1.379 3.954 -6.276 1.00 0.00 H new ATOM 0 HB2 ASP A 28 3.283 6.265 -5.945 1.00 0.00 H new ATOM 0 HB3 ASP A 28 4.050 4.702 -6.155 1.00 0.00 H new ATOM 424 N CYS A 29 3.392 2.818 -4.771 1.00 0.00 N ATOM 425 CA CYS A 29 3.928 1.916 -3.710 1.00 0.00 C ATOM 426 C CYS A 29 5.078 2.598 -2.970 1.00 0.00 C ATOM 427 O CYS A 29 5.753 3.453 -3.506 1.00 0.00 O ATOM 428 CB CYS A 29 4.441 0.674 -4.446 1.00 0.00 C ATOM 429 SG CYS A 29 3.253 0.178 -5.723 1.00 0.00 S ATOM 0 H CYS A 29 3.796 2.687 -5.698 1.00 0.00 H new ATOM 0 HA CYS A 29 3.167 1.665 -2.971 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.409 0.884 -4.900 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.590 -0.142 -3.739 1.00 0.00 H new ATOM 434 N THR A 30 5.316 2.219 -1.744 1.00 0.00 N ATOM 435 CA THR A 30 6.432 2.838 -0.977 1.00 0.00 C ATOM 436 C THR A 30 7.107 1.794 -0.085 1.00 0.00 C ATOM 437 O THR A 30 6.471 0.895 0.422 1.00 0.00 O ATOM 438 CB THR A 30 5.776 3.926 -0.126 1.00 0.00 C ATOM 439 OG1 THR A 30 6.723 4.426 0.808 1.00 0.00 O ATOM 440 CG2 THR A 30 4.576 3.338 0.624 1.00 0.00 C ATOM 0 H THR A 30 4.786 1.508 -1.241 1.00 0.00 H new ATOM 0 HA THR A 30 7.204 3.243 -1.631 1.00 0.00 H new ATOM 0 HB THR A 30 5.435 4.737 -0.770 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.684 5.405 0.821 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.110 4.115 1.230 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.851 2.954 -0.094 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.912 2.527 1.270 1.00 0.00 H new ATOM 448 N SER A 31 8.392 1.911 0.110 1.00 0.00 N ATOM 449 CA SER A 31 9.108 0.927 0.971 1.00 0.00 C ATOM 450 C SER A 31 9.480 1.576 2.309 1.00 0.00 C ATOM 451 O SER A 31 10.414 1.169 2.969 1.00 0.00 O ATOM 452 CB SER A 31 10.370 0.558 0.188 1.00 0.00 C ATOM 453 OG SER A 31 10.920 1.728 -0.401 1.00 0.00 O ATOM 0 H SER A 31 8.977 2.645 -0.289 1.00 0.00 H new ATOM 0 HA SER A 31 8.498 0.052 1.196 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.100 0.094 0.851 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.131 -0.173 -0.584 1.00 0.00 H new ATOM 0 HG SER A 31 11.729 1.493 -0.901 1.00 0.00 H new ATOM 459 N GLU A 32 8.757 2.588 2.709 1.00 0.00 N ATOM 460 CA GLU A 32 9.074 3.269 4.000 1.00 0.00 C ATOM 461 C GLU A 32 8.810 2.333 5.176 1.00 0.00 C ATOM 462 O GLU A 32 9.304 2.531 6.269 1.00 0.00 O ATOM 463 CB GLU A 32 8.134 4.472 4.054 1.00 0.00 C ATOM 464 CG GLU A 32 8.941 5.759 3.874 1.00 0.00 C ATOM 465 CD GLU A 32 8.914 6.174 2.402 1.00 0.00 C ATOM 466 OE1 GLU A 32 7.860 6.585 1.942 1.00 0.00 O ATOM 467 OE2 GLU A 32 9.945 6.074 1.758 1.00 0.00 O ATOM 0 H GLU A 32 7.962 2.973 2.199 1.00 0.00 H new ATOM 0 HA GLU A 32 10.122 3.564 4.061 1.00 0.00 H new ATOM 0 HB2 GLU A 32 7.378 4.392 3.273 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.606 4.492 5.007 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.524 6.552 4.495 1.00 0.00 H new ATOM 0 HG3 GLU A 32 9.969 5.605 4.201 1.00 0.00 H new ATOM 474 N GLY A 33 8.035 1.316 4.958 1.00 0.00 N ATOM 475 CA GLY A 33 7.730 0.356 6.057 1.00 0.00 C ATOM 476 C GLY A 33 8.491 -0.948 5.819 1.00 0.00 C ATOM 477 O GLY A 33 8.194 -1.967 6.408 1.00 0.00 O ATOM 0 H GLY A 33 7.595 1.103 4.063 1.00 0.00 H new ATOM 0 HA2 GLY A 33 8.013 0.785 7.018 1.00 0.00 H new ATOM 0 HA3 GLY A 33 6.658 0.162 6.098 1.00 0.00 H new ATOM 555 N MET A 38 11.878 -4.168 -1.723 1.00 0.00 N ATOM 556 CA MET A 38 10.541 -4.220 -2.380 1.00 0.00 C ATOM 557 C MET A 38 9.675 -3.047 -1.916 1.00 0.00 C ATOM 558 O MET A 38 10.074 -2.258 -1.081 1.00 0.00 O ATOM 559 CB MET A 38 9.931 -5.548 -1.933 1.00 0.00 C ATOM 560 CG MET A 38 10.635 -6.700 -2.653 1.00 0.00 C ATOM 561 SD MET A 38 10.446 -8.221 -1.688 1.00 0.00 S ATOM 562 CE MET A 38 8.705 -8.524 -2.081 1.00 0.00 C ATOM 0 HA MET A 38 10.612 -4.149 -3.465 1.00 0.00 H new ATOM 0 HB2 MET A 38 10.033 -5.663 -0.854 1.00 0.00 H new ATOM 0 HB3 MET A 38 8.864 -5.564 -2.155 1.00 0.00 H new ATOM 0 HG2 MET A 38 10.212 -6.833 -3.649 1.00 0.00 H new ATOM 0 HG3 MET A 38 11.692 -6.469 -2.784 1.00 0.00 H new ATOM 0 HE1 MET A 38 8.112 -8.476 -1.168 1.00 0.00 H new ATOM 0 HE2 MET A 38 8.353 -7.767 -2.782 1.00 0.00 H new ATOM 0 HE3 MET A 38 8.600 -9.512 -2.530 1.00 0.00 H new ATOM 572 N LYS A 39 8.493 -2.923 -2.454 1.00 0.00 N ATOM 573 CA LYS A 39 7.601 -1.800 -2.052 1.00 0.00 C ATOM 574 C LYS A 39 6.184 -2.319 -1.789 1.00 0.00 C ATOM 575 O LYS A 39 5.662 -3.124 -2.534 1.00 0.00 O ATOM 576 CB LYS A 39 7.610 -0.855 -3.253 1.00 0.00 C ATOM 577 CG LYS A 39 7.776 0.583 -2.774 1.00 0.00 C ATOM 578 CD LYS A 39 8.734 1.320 -3.711 1.00 0.00 C ATOM 579 CE LYS A 39 8.898 2.766 -3.241 1.00 0.00 C ATOM 580 NZ LYS A 39 10.183 3.218 -3.845 1.00 0.00 N ATOM 0 H LYS A 39 8.106 -3.553 -3.157 1.00 0.00 H new ATOM 0 HA LYS A 39 7.932 -1.309 -1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 39 8.423 -1.119 -3.930 1.00 0.00 H new ATOM 0 HB3 LYS A 39 6.681 -0.956 -3.815 1.00 0.00 H new ATOM 0 HG2 LYS A 39 6.809 1.086 -2.755 1.00 0.00 H new ATOM 0 HG3 LYS A 39 8.163 0.597 -1.755 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.702 0.819 -3.725 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.349 1.300 -4.731 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.065 3.387 -3.572 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.929 2.828 -2.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.368 4.204 -3.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.958 2.612 -3.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.121 3.154 -4.881 1.00 0.00 H new ATOM 594 N TRP A 40 5.553 -1.860 -0.742 1.00 0.00 N ATOM 595 CA TRP A 40 4.167 -2.327 -0.448 1.00 0.00 C ATOM 596 C TRP A 40 3.166 -1.221 -0.788 1.00 0.00 C ATOM 597 O TRP A 40 3.531 -0.160 -1.251 1.00 0.00 O ATOM 598 CB TRP A 40 4.143 -2.620 1.056 1.00 0.00 C ATOM 599 CG TRP A 40 4.333 -1.346 1.814 1.00 0.00 C ATOM 600 CD1 TRP A 40 5.531 -0.787 2.097 1.00 0.00 C ATOM 601 CD2 TRP A 40 3.324 -0.464 2.390 1.00 0.00 C ATOM 602 NE1 TRP A 40 5.325 0.385 2.795 1.00 0.00 N ATOM 603 CE2 TRP A 40 3.984 0.627 3.003 1.00 0.00 C ATOM 604 CE3 TRP A 40 1.915 -0.497 2.437 1.00 0.00 C ATOM 605 CZ2 TRP A 40 3.280 1.645 3.638 1.00 0.00 C ATOM 606 CZ3 TRP A 40 1.203 0.530 3.079 1.00 0.00 C ATOM 607 CH2 TRP A 40 1.884 1.600 3.676 1.00 0.00 C ATOM 0 H TRP A 40 5.935 -1.185 -0.080 1.00 0.00 H new ATOM 0 HA TRP A 40 3.897 -3.206 -1.033 1.00 0.00 H new ATOM 0 HB2 TRP A 40 3.195 -3.082 1.332 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.930 -3.329 1.312 1.00 0.00 H new ATOM 0 HD1 TRP A 40 6.493 -1.192 1.821 1.00 0.00 H new ATOM 0 HE1 TRP A 40 6.074 0.998 3.118 1.00 0.00 H new ATOM 0 HE3 TRP A 40 1.381 -1.315 1.977 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 3.810 2.466 4.099 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.124 0.495 3.113 1.00 0.00 H new ATOM 0 HH2 TRP A 40 1.331 2.388 4.165 1.00 0.00 H new ATOM 618 N CYS A 41 1.908 -1.461 -0.559 1.00 0.00 N ATOM 619 CA CYS A 41 0.881 -0.422 -0.866 1.00 0.00 C ATOM 620 C CYS A 41 -0.351 -0.624 0.020 1.00 0.00 C ATOM 621 O CYS A 41 -0.658 -1.724 0.430 1.00 0.00 O ATOM 622 CB CYS A 41 0.529 -0.641 -2.342 1.00 0.00 C ATOM 623 SG CYS A 41 -1.060 0.143 -2.726 1.00 0.00 S ATOM 0 H CYS A 41 1.543 -2.331 -0.172 1.00 0.00 H new ATOM 0 HA CYS A 41 1.242 0.590 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.312 -0.225 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.478 -1.708 -2.557 1.00 0.00 H new ATOM 628 N GLY A 42 -1.063 0.428 0.313 1.00 0.00 N ATOM 629 CA GLY A 42 -2.272 0.286 1.169 1.00 0.00 C ATOM 630 C GLY A 42 -3.435 -0.258 0.338 1.00 0.00 C ATOM 631 O GLY A 42 -3.566 0.031 -0.837 1.00 0.00 O ATOM 0 H GLY A 42 -0.861 1.377 -0.002 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -2.062 -0.386 2.001 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -2.540 1.251 1.598 1.00 0.00 H new ATOM 635 N THR A 43 -4.280 -1.041 0.945 1.00 0.00 N ATOM 636 CA THR A 43 -5.440 -1.608 0.204 1.00 0.00 C ATOM 637 C THR A 43 -6.709 -0.820 0.543 1.00 0.00 C ATOM 638 O THR A 43 -7.765 -1.056 -0.010 1.00 0.00 O ATOM 639 CB THR A 43 -5.550 -3.051 0.697 1.00 0.00 C ATOM 640 OG1 THR A 43 -6.089 -3.060 2.012 1.00 0.00 O ATOM 641 CG2 THR A 43 -4.161 -3.695 0.707 1.00 0.00 C ATOM 0 H THR A 43 -4.218 -1.314 1.926 1.00 0.00 H new ATOM 0 HA THR A 43 -5.314 -1.558 -0.878 1.00 0.00 H new ATOM 0 HB THR A 43 -6.204 -3.615 0.032 1.00 0.00 H new ATOM 0 HG1 THR A 43 -6.162 -3.984 2.329 1.00 0.00 H new ATOM 0 HG21 THR A 43 -4.239 -4.724 1.059 1.00 0.00 H new ATOM 0 HG22 THR A 43 -3.749 -3.687 -0.302 1.00 0.00 H new ATOM 0 HG23 THR A 43 -3.504 -3.134 1.372 1.00 0.00 H new ATOM 649 N THR A 44 -6.613 0.113 1.452 1.00 0.00 N ATOM 650 CA THR A 44 -7.806 0.915 1.833 1.00 0.00 C ATOM 651 C THR A 44 -7.627 2.372 1.394 1.00 0.00 C ATOM 652 O THR A 44 -6.612 2.743 0.839 1.00 0.00 O ATOM 653 CB THR A 44 -7.866 0.818 3.357 1.00 0.00 C ATOM 654 OG1 THR A 44 -6.600 0.408 3.856 1.00 0.00 O ATOM 655 CG2 THR A 44 -8.931 -0.202 3.763 1.00 0.00 C ATOM 0 H THR A 44 -5.755 0.353 1.948 1.00 0.00 H new ATOM 0 HA THR A 44 -8.720 0.553 1.361 1.00 0.00 H new ATOM 0 HB THR A 44 -8.121 1.793 3.773 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.321 1.012 4.575 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.973 -0.271 4.850 1.00 0.00 H new ATOM 0 HG22 THR A 44 -9.902 0.114 3.381 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.678 -1.177 3.347 1.00 0.00 H new ATOM 663 N GLN A 45 -8.604 3.201 1.642 1.00 0.00 N ATOM 664 CA GLN A 45 -8.488 4.635 1.243 1.00 0.00 C ATOM 665 C GLN A 45 -8.089 5.486 2.453 1.00 0.00 C ATOM 666 O GLN A 45 -7.918 6.685 2.355 1.00 0.00 O ATOM 667 CB GLN A 45 -9.883 5.021 0.753 1.00 0.00 C ATOM 668 CG GLN A 45 -9.876 5.134 -0.774 1.00 0.00 C ATOM 669 CD GLN A 45 -9.669 6.596 -1.175 1.00 0.00 C ATOM 670 OE1 GLN A 45 -10.203 7.046 -2.170 1.00 0.00 O ATOM 671 NE2 GLN A 45 -8.910 7.362 -0.439 1.00 0.00 N ATOM 0 H GLN A 45 -9.478 2.949 2.104 1.00 0.00 H new ATOM 0 HA GLN A 45 -7.729 4.794 0.477 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -10.611 4.274 1.069 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -10.186 5.969 1.197 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -9.082 4.515 -1.192 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -10.817 4.763 -1.181 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -8.462 6.985 0.396 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -8.765 8.338 -0.699 1.00 0.00 H new ATOM 680 N ASN A 46 -7.943 4.872 3.595 1.00 0.00 N ATOM 681 CA ASN A 46 -7.560 5.632 4.814 1.00 0.00 C ATOM 682 C ASN A 46 -6.707 4.745 5.724 1.00 0.00 C ATOM 683 O ASN A 46 -7.184 4.195 6.695 1.00 0.00 O ATOM 684 CB ASN A 46 -8.886 5.979 5.490 1.00 0.00 C ATOM 685 CG ASN A 46 -9.005 7.497 5.637 1.00 0.00 C ATOM 686 OD1 ASN A 46 -8.068 8.221 5.366 1.00 0.00 O ATOM 687 ND2 ASN A 46 -10.130 8.013 6.055 1.00 0.00 N ATOM 0 H ASN A 46 -8.074 3.870 3.735 1.00 0.00 H new ATOM 0 HA ASN A 46 -6.974 6.523 4.590 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.718 5.594 4.900 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -8.942 5.503 6.469 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.222 9.024 6.154 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -10.917 7.405 6.282 1.00 0.00 H new ATOM 694 N TYR A 47 -5.452 4.592 5.406 1.00 0.00 N ATOM 695 CA TYR A 47 -4.568 3.732 6.245 1.00 0.00 C ATOM 696 C TYR A 47 -4.588 4.203 7.702 1.00 0.00 C ATOM 697 O TYR A 47 -4.655 3.411 8.620 1.00 0.00 O ATOM 698 CB TYR A 47 -3.169 3.901 5.648 1.00 0.00 C ATOM 699 CG TYR A 47 -2.280 2.772 6.114 1.00 0.00 C ATOM 700 CD1 TYR A 47 -2.100 2.539 7.484 1.00 0.00 C ATOM 701 CD2 TYR A 47 -1.644 1.950 5.175 1.00 0.00 C ATOM 702 CE1 TYR A 47 -1.283 1.487 7.914 1.00 0.00 C ATOM 703 CE2 TYR A 47 -0.828 0.896 5.606 1.00 0.00 C ATOM 704 CZ TYR A 47 -0.648 0.665 6.976 1.00 0.00 C ATOM 705 OH TYR A 47 0.157 -0.374 7.400 1.00 0.00 O ATOM 0 H TYR A 47 -4.999 5.025 4.601 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.891 2.691 6.246 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.225 3.907 4.559 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.746 4.859 5.951 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.592 3.171 8.208 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.783 2.129 4.119 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.143 1.310 8.970 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -0.338 0.262 4.882 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.167 -0.707 8.263 1.00 0.00 H new ATOM 715 N ASP A 48 -4.520 5.485 7.927 1.00 0.00 N ATOM 716 CA ASP A 48 -4.526 5.993 9.329 1.00 0.00 C ATOM 717 C ASP A 48 -5.778 5.505 10.061 1.00 0.00 C ATOM 718 O ASP A 48 -5.792 5.372 11.269 1.00 0.00 O ATOM 719 CB ASP A 48 -4.537 7.516 9.200 1.00 0.00 C ATOM 720 CG ASP A 48 -3.227 8.084 9.747 1.00 0.00 C ATOM 721 OD1 ASP A 48 -2.752 7.568 10.746 1.00 0.00 O ATOM 722 OD2 ASP A 48 -2.719 9.025 9.159 1.00 0.00 O ATOM 0 H ASP A 48 -4.461 6.202 7.204 1.00 0.00 H new ATOM 0 HA ASP A 48 -3.667 5.641 9.900 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -4.662 7.802 8.156 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -5.383 7.932 9.748 1.00 0.00 H new ATOM 727 N ALA A 49 -6.831 5.241 9.340 1.00 0.00 N ATOM 728 CA ALA A 49 -8.085 4.765 9.994 1.00 0.00 C ATOM 729 C ALA A 49 -8.433 3.349 9.523 1.00 0.00 C ATOM 730 O ALA A 49 -9.472 2.816 9.858 1.00 0.00 O ATOM 731 CB ALA A 49 -9.160 5.754 9.547 1.00 0.00 C ATOM 0 H ALA A 49 -6.879 5.334 8.325 1.00 0.00 H new ATOM 0 HA ALA A 49 -7.990 4.721 11.079 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -10.117 5.474 9.986 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.890 6.758 9.875 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -9.241 5.737 8.460 1.00 0.00 H new ATOM 737 N ASP A 50 -7.580 2.737 8.748 1.00 0.00 N ATOM 738 CA ASP A 50 -7.879 1.358 8.261 1.00 0.00 C ATOM 739 C ASP A 50 -6.805 0.375 8.736 1.00 0.00 C ATOM 740 O ASP A 50 -7.104 -0.664 9.291 1.00 0.00 O ATOM 741 CB ASP A 50 -7.872 1.464 6.736 1.00 0.00 C ATOM 742 CG ASP A 50 -9.193 2.075 6.262 1.00 0.00 C ATOM 743 OD1 ASP A 50 -10.226 1.484 6.528 1.00 0.00 O ATOM 744 OD2 ASP A 50 -9.148 3.124 5.641 1.00 0.00 O ATOM 0 H ASP A 50 -6.693 3.129 8.432 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.832 0.989 8.641 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -7.035 2.080 6.407 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -7.735 0.478 6.293 1.00 0.00 H new ATOM 749 N GLN A 51 -5.555 0.689 8.517 1.00 0.00 N ATOM 750 CA GLN A 51 -4.459 -0.230 8.949 1.00 0.00 C ATOM 751 C GLN A 51 -4.442 -1.475 8.059 1.00 0.00 C ATOM 752 O GLN A 51 -4.386 -2.592 8.534 1.00 0.00 O ATOM 753 CB GLN A 51 -4.785 -0.606 10.398 1.00 0.00 C ATOM 754 CG GLN A 51 -3.614 -0.219 11.303 1.00 0.00 C ATOM 755 CD GLN A 51 -3.805 -0.856 12.681 1.00 0.00 C ATOM 756 OE1 GLN A 51 -4.020 -0.166 13.657 1.00 0.00 O ATOM 757 NE2 GLN A 51 -3.737 -2.153 12.801 1.00 0.00 N ATOM 0 H GLN A 51 -5.244 1.544 8.056 1.00 0.00 H new ATOM 0 HA GLN A 51 -3.477 0.236 8.870 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -5.692 -0.096 10.722 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -4.977 -1.676 10.472 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.674 -0.553 10.863 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -3.555 0.865 11.396 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -3.556 -2.732 11.981 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -3.864 -2.588 13.715 1.00 0.00 H new ATOM 766 N LYS A 52 -4.496 -1.288 6.769 1.00 0.00 N ATOM 767 CA LYS A 52 -4.487 -2.455 5.842 1.00 0.00 C ATOM 768 C LYS A 52 -3.505 -2.204 4.693 1.00 0.00 C ATOM 769 O LYS A 52 -3.648 -1.262 3.940 1.00 0.00 O ATOM 770 CB LYS A 52 -5.919 -2.547 5.315 1.00 0.00 C ATOM 771 CG LYS A 52 -6.388 -4.001 5.360 1.00 0.00 C ATOM 772 CD LYS A 52 -7.109 -4.264 6.684 1.00 0.00 C ATOM 773 CE LYS A 52 -8.429 -3.491 6.709 1.00 0.00 C ATOM 774 NZ LYS A 52 -9.326 -4.295 7.588 1.00 0.00 N ATOM 0 H LYS A 52 -4.546 -0.376 6.316 1.00 0.00 H new ATOM 0 HA LYS A 52 -4.173 -3.376 6.333 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -6.580 -1.922 5.916 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.966 -2.170 4.293 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.056 -4.205 4.523 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -5.536 -4.673 5.258 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -7.298 -5.331 6.802 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -6.480 -3.958 7.520 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -8.290 -2.484 7.102 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.846 -3.388 5.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.254 -3.830 7.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -9.445 -5.247 7.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -8.906 -4.370 8.536 1.00 0.00 H new ATOM 788 N PHE A 53 -2.510 -3.036 4.552 1.00 0.00 N ATOM 789 CA PHE A 53 -1.527 -2.833 3.450 1.00 0.00 C ATOM 790 C PHE A 53 -1.456 -4.068 2.550 1.00 0.00 C ATOM 791 O PHE A 53 -2.221 -5.002 2.684 1.00 0.00 O ATOM 792 CB PHE A 53 -0.180 -2.598 4.137 1.00 0.00 C ATOM 793 CG PHE A 53 0.275 -3.868 4.816 1.00 0.00 C ATOM 794 CD1 PHE A 53 -0.301 -4.262 6.030 1.00 0.00 C ATOM 795 CD2 PHE A 53 1.278 -4.651 4.231 1.00 0.00 C ATOM 796 CE1 PHE A 53 0.124 -5.439 6.658 1.00 0.00 C ATOM 797 CE2 PHE A 53 1.703 -5.828 4.858 1.00 0.00 C ATOM 798 CZ PHE A 53 1.127 -6.222 6.072 1.00 0.00 C ATOM 0 H PHE A 53 -2.335 -3.844 5.149 1.00 0.00 H new ATOM 0 HA PHE A 53 -1.811 -1.995 2.813 1.00 0.00 H new ATOM 0 HB2 PHE A 53 0.562 -2.280 3.404 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -0.270 -1.795 4.869 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -1.073 -3.658 6.482 1.00 0.00 H new ATOM 0 HD2 PHE A 53 1.724 -4.346 3.296 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.321 -5.743 7.594 1.00 0.00 H new ATOM 0 HE2 PHE A 53 2.475 -6.432 4.405 1.00 0.00 H new ATOM 0 HZ PHE A 53 1.456 -7.129 6.557 1.00 0.00 H new ATOM 808 N GLY A 54 -0.532 -4.065 1.635 1.00 0.00 N ATOM 809 CA GLY A 54 -0.367 -5.213 0.702 1.00 0.00 C ATOM 810 C GLY A 54 0.995 -5.076 0.031 1.00 0.00 C ATOM 811 O GLY A 54 1.806 -4.274 0.429 1.00 0.00 O ATOM 0 H GLY A 54 0.129 -3.302 1.491 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -0.433 -6.157 1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -1.162 -5.216 -0.044 1.00 0.00 H new ATOM 815 N PHE A 55 1.257 -5.842 -0.980 1.00 0.00 N ATOM 816 CA PHE A 55 2.575 -5.722 -1.663 1.00 0.00 C ATOM 817 C PHE A 55 2.398 -5.042 -3.022 1.00 0.00 C ATOM 818 O PHE A 55 1.295 -4.865 -3.498 1.00 0.00 O ATOM 819 CB PHE A 55 3.074 -7.157 -1.835 1.00 0.00 C ATOM 820 CG PHE A 55 2.987 -7.880 -0.513 1.00 0.00 C ATOM 821 CD1 PHE A 55 4.034 -7.777 0.410 1.00 0.00 C ATOM 822 CD2 PHE A 55 1.859 -8.650 -0.208 1.00 0.00 C ATOM 823 CE1 PHE A 55 3.954 -8.446 1.636 1.00 0.00 C ATOM 824 CE2 PHE A 55 1.778 -9.319 1.019 1.00 0.00 C ATOM 825 CZ PHE A 55 2.826 -9.217 1.942 1.00 0.00 C ATOM 0 H PHE A 55 0.624 -6.543 -1.365 1.00 0.00 H new ATOM 0 HA PHE A 55 3.283 -5.119 -1.094 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.476 -7.674 -2.585 1.00 0.00 H new ATOM 0 HB3 PHE A 55 4.103 -7.155 -2.194 1.00 0.00 H new ATOM 0 HD1 PHE A 55 4.904 -7.181 0.176 1.00 0.00 H new ATOM 0 HD2 PHE A 55 1.050 -8.728 -0.920 1.00 0.00 H new ATOM 0 HE1 PHE A 55 4.763 -8.368 2.347 1.00 0.00 H new ATOM 0 HE2 PHE A 55 0.907 -9.914 1.254 1.00 0.00 H new ATOM 0 HZ PHE A 55 2.764 -9.733 2.889 1.00 0.00 H new ATOM 835 N CYS A 56 3.475 -4.650 -3.648 1.00 0.00 N ATOM 836 CA CYS A 56 3.356 -3.973 -4.974 1.00 0.00 C ATOM 837 C CYS A 56 4.129 -4.735 -6.060 1.00 0.00 C ATOM 838 O CYS A 56 5.030 -4.190 -6.667 1.00 0.00 O ATOM 839 CB CYS A 56 3.969 -2.591 -4.762 1.00 0.00 C ATOM 840 SG CYS A 56 3.880 -1.649 -6.304 1.00 0.00 S ATOM 0 H CYS A 56 4.427 -4.768 -3.302 1.00 0.00 H new ATOM 0 HA CYS A 56 2.320 -3.926 -5.310 1.00 0.00 H new ATOM 0 HB2 CYS A 56 3.438 -2.063 -3.970 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.006 -2.687 -4.441 1.00 0.00 H new ATOM 845 N PRO A 57 3.750 -5.970 -6.286 1.00 0.00 N ATOM 846 CA PRO A 57 4.416 -6.793 -7.324 1.00 0.00 C ATOM 847 C PRO A 57 4.286 -6.131 -8.700 1.00 0.00 C ATOM 848 O PRO A 57 3.359 -6.395 -9.440 1.00 0.00 O ATOM 849 CB PRO A 57 3.624 -8.102 -7.275 1.00 0.00 C ATOM 850 CG PRO A 57 2.522 -7.975 -6.204 1.00 0.00 C ATOM 851 CD PRO A 57 2.651 -6.607 -5.523 1.00 0.00 C ATOM 0 HA PRO A 57 5.485 -6.927 -7.156 1.00 0.00 H new ATOM 0 HB2 PRO A 57 3.182 -8.312 -8.249 1.00 0.00 H new ATOM 0 HB3 PRO A 57 4.286 -8.935 -7.039 1.00 0.00 H new ATOM 0 HG2 PRO A 57 1.538 -8.078 -6.661 1.00 0.00 H new ATOM 0 HG3 PRO A 57 2.617 -8.774 -5.468 1.00 0.00 H new ATOM 0 HD2 PRO A 57 1.727 -6.033 -5.588 1.00 0.00 H new ATOM 0 HD3 PRO A 57 2.894 -6.702 -4.465 1.00 0.00 H new