USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.904! USER MOD Single : A 7 THR OG1 : rot -20:sc= 0.998 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0517 USER MOD Single : A 11 GLN : amide:sc= -3.09 X(o=-3.1,f=-3.1) USER MOD Single : A 12 ASN : amide:sc= -4.68! C(o=-4.7!,f=-6.2!) USER MOD Single : A 19 SER OG : rot 60:sc= 0.636! USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.809 K(o=-0.81,f=-1.3) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.18! C(o=-1.2!,f=-1.8!) USER MOD Single : A 38 GLN : amide:sc= -0.0511 X(o=-0.051,f=-0.32) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 86:sc= -0.523 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -13.104 5.756 -3.742 1.00 0.00 N ATOM 20 CA VAL A 2 -11.634 5.680 -3.490 1.00 0.00 C ATOM 21 C VAL A 2 -11.352 5.082 -2.102 1.00 0.00 C ATOM 22 O VAL A 2 -12.265 4.720 -1.386 1.00 0.00 O ATOM 23 CB VAL A 2 -11.057 7.106 -3.562 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.523 7.060 -3.498 1.00 0.00 C ATOM 25 CG2 VAL A 2 -11.481 7.754 -4.884 1.00 0.00 C ATOM 0 HA VAL A 2 -11.169 5.039 -4.239 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.435 7.686 -2.720 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.126 8.074 -3.550 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.212 6.596 -2.562 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.141 6.478 -4.337 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.075 8.764 -4.941 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.101 7.163 -5.717 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.569 7.797 -4.936 1.00 0.00 H new ATOM 35 N TYR A 3 -10.087 4.992 -1.761 1.00 0.00 N ATOM 36 CA TYR A 3 -9.706 4.421 -0.427 1.00 0.00 C ATOM 37 C TYR A 3 -9.044 5.492 0.443 1.00 0.00 C ATOM 38 O TYR A 3 -9.104 6.668 0.140 1.00 0.00 O ATOM 39 CB TYR A 3 -8.711 3.271 -0.643 1.00 0.00 C ATOM 40 CG TYR A 3 -9.438 2.080 -1.271 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.544 1.965 -2.641 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.995 1.100 -0.473 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.188 0.883 -3.206 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.639 0.019 -1.038 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.743 -0.097 -2.408 1.00 0.00 C ATOM 46 OH TYR A 3 -11.389 -1.176 -2.974 1.00 0.00 O ATOM 0 H TYR A 3 -9.305 5.288 -2.345 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.604 4.060 0.074 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.897 3.597 -1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.265 2.979 0.307 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.120 2.728 -3.277 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.926 1.181 0.602 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.258 0.802 -4.281 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.065 -0.743 -0.402 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.718 -1.769 -2.266 1.00 0.00 H new ATOM 56 N THR A 4 -8.428 5.049 1.508 1.00 0.00 N ATOM 57 CA THR A 4 -7.723 5.998 2.418 1.00 0.00 C ATOM 58 C THR A 4 -6.224 5.728 2.340 1.00 0.00 C ATOM 59 O THR A 4 -5.793 4.887 1.586 1.00 0.00 O ATOM 60 CB THR A 4 -8.228 5.777 3.855 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.154 6.146 4.705 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.461 4.290 4.138 1.00 0.00 C ATOM 0 H THR A 4 -8.383 4.069 1.787 1.00 0.00 H new ATOM 0 HA THR A 4 -7.919 7.029 2.124 1.00 0.00 H new ATOM 0 HB THR A 4 -9.151 6.338 4.003 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.421 6.026 5.640 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.817 4.166 5.161 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.206 3.900 3.444 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.526 3.745 4.011 1.00 0.00 H new ATOM 70 N ASP A 5 -5.456 6.439 3.106 1.00 0.00 N ATOM 71 CA ASP A 5 -4.000 6.214 3.053 1.00 0.00 C ATOM 72 C ASP A 5 -3.580 5.155 4.066 1.00 0.00 C ATOM 73 O ASP A 5 -4.234 4.940 5.067 1.00 0.00 O ATOM 74 CB ASP A 5 -3.292 7.512 3.383 1.00 0.00 C ATOM 75 CG ASP A 5 -4.161 8.694 2.949 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.860 8.517 1.964 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.077 9.706 3.623 1.00 0.00 O ATOM 0 H ASP A 5 -5.771 7.157 3.758 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.733 5.871 2.053 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.093 7.568 4.453 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.328 7.551 2.877 1.00 0.00 H new ATOM 82 N CYS A 6 -2.495 4.518 3.772 1.00 0.00 N ATOM 83 CA CYS A 6 -1.965 3.484 4.696 1.00 0.00 C ATOM 84 C CYS A 6 -1.295 4.096 5.908 1.00 0.00 C ATOM 85 O CYS A 6 -1.237 5.297 6.076 1.00 0.00 O ATOM 86 CB CYS A 6 -0.890 2.683 3.965 1.00 0.00 C ATOM 87 SG CYS A 6 -1.310 1.048 3.362 1.00 0.00 S ATOM 0 H CYS A 6 -1.945 4.667 2.926 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.807 2.870 5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.556 3.275 3.113 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.038 2.581 4.637 1.00 0.00 H new ATOM 92 N THR A 7 -0.803 3.221 6.719 1.00 0.00 N ATOM 93 CA THR A 7 -0.065 3.651 7.942 1.00 0.00 C ATOM 94 C THR A 7 0.867 2.540 8.406 1.00 0.00 C ATOM 95 O THR A 7 1.374 2.564 9.506 1.00 0.00 O ATOM 96 CB THR A 7 -1.068 3.986 9.048 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.275 4.352 10.166 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.836 2.739 9.498 1.00 0.00 C ATOM 0 H THR A 7 -0.876 2.211 6.594 1.00 0.00 H new ATOM 0 HA THR A 7 0.530 4.535 7.712 1.00 0.00 H new ATOM 0 HB THR A 7 -1.767 4.745 8.696 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.630 3.993 10.057 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.541 3.010 10.284 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.380 2.322 8.651 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.134 1.997 9.879 1.00 0.00 H new ATOM 106 N GLU A 8 1.076 1.612 7.527 1.00 0.00 N ATOM 107 CA GLU A 8 1.953 0.440 7.827 1.00 0.00 C ATOM 108 C GLU A 8 2.387 -0.224 6.516 1.00 0.00 C ATOM 109 O GLU A 8 1.905 0.123 5.457 1.00 0.00 O ATOM 110 CB GLU A 8 1.165 -0.569 8.673 1.00 0.00 C ATOM 111 CG GLU A 8 1.636 -0.506 10.127 1.00 0.00 C ATOM 112 CD GLU A 8 2.953 -1.272 10.281 1.00 0.00 C ATOM 113 OE1 GLU A 8 3.465 -1.681 9.255 1.00 0.00 O ATOM 114 OE2 GLU A 8 3.372 -1.401 11.420 1.00 0.00 O ATOM 0 H GLU A 8 0.671 1.609 6.591 1.00 0.00 H new ATOM 0 HA GLU A 8 2.836 0.771 8.373 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.099 -0.350 8.617 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.305 -1.576 8.279 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.771 0.532 10.430 1.00 0.00 H new ATOM 0 HG3 GLU A 8 0.878 -0.933 10.783 1.00 0.00 H new ATOM 121 N SER A 9 3.287 -1.165 6.611 1.00 0.00 N ATOM 122 CA SER A 9 3.767 -1.841 5.390 1.00 0.00 C ATOM 123 C SER A 9 2.935 -3.087 5.098 1.00 0.00 C ATOM 124 O SER A 9 2.215 -3.575 5.947 1.00 0.00 O ATOM 125 CB SER A 9 5.206 -2.270 5.635 1.00 0.00 C ATOM 126 OG SER A 9 5.640 -1.446 6.707 1.00 0.00 O ATOM 0 H SER A 9 3.705 -1.489 7.483 1.00 0.00 H new ATOM 0 HA SER A 9 3.687 -1.160 4.543 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.267 -3.327 5.895 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.821 -2.124 4.747 1.00 0.00 H new ATOM 0 HG SER A 9 6.569 -1.663 6.931 1.00 0.00 H new ATOM 132 N GLY A 10 3.057 -3.573 3.899 1.00 0.00 N ATOM 133 CA GLY A 10 2.329 -4.832 3.534 1.00 0.00 C ATOM 134 C GLY A 10 0.846 -4.592 3.205 1.00 0.00 C ATOM 135 O GLY A 10 0.248 -5.364 2.484 1.00 0.00 O ATOM 0 H GLY A 10 3.622 -3.163 3.156 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.817 -5.292 2.674 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.403 -5.541 4.359 1.00 0.00 H new ATOM 139 N GLN A 11 0.276 -3.543 3.732 1.00 0.00 N ATOM 140 CA GLN A 11 -1.179 -3.304 3.455 1.00 0.00 C ATOM 141 C GLN A 11 -1.441 -3.270 1.948 1.00 0.00 C ATOM 142 O GLN A 11 -0.564 -3.580 1.166 1.00 0.00 O ATOM 143 CB GLN A 11 -1.601 -1.980 4.084 1.00 0.00 C ATOM 144 CG GLN A 11 -2.335 -2.252 5.394 1.00 0.00 C ATOM 145 CD GLN A 11 -1.353 -2.820 6.405 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.910 -3.946 6.299 1.00 0.00 O ATOM 147 NE2 GLN A 11 -0.988 -2.074 7.397 1.00 0.00 N ATOM 0 H GLN A 11 0.735 -2.854 4.328 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.760 -4.118 3.887 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.726 -1.357 4.267 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.247 -1.429 3.400 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.777 -1.332 5.775 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.152 -2.954 5.228 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.359 -1.128 7.487 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.329 -2.432 8.089 1.00 0.00 H new ATOM 156 N ASN A 12 -2.645 -2.894 1.557 1.00 0.00 N ATOM 157 CA ASN A 12 -2.945 -2.920 0.087 1.00 0.00 C ATOM 158 C ASN A 12 -3.924 -1.867 -0.391 1.00 0.00 C ATOM 159 O ASN A 12 -3.566 -1.006 -1.158 1.00 0.00 O ATOM 160 CB ASN A 12 -3.512 -4.302 -0.258 1.00 0.00 C ATOM 161 CG ASN A 12 -2.422 -5.159 -0.897 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.248 -4.996 -0.629 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.767 -6.083 -1.753 1.00 0.00 N ATOM 0 H ASN A 12 -3.402 -2.583 2.166 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.005 -2.702 -0.419 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.888 -4.787 0.643 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.355 -4.200 -0.941 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.053 -6.663 -2.193 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.751 -6.224 -1.982 1.00 0.00 H new ATOM 170 N LEU A 13 -5.120 -1.957 0.020 1.00 0.00 N ATOM 171 CA LEU A 13 -6.113 -1.023 -0.535 1.00 0.00 C ATOM 172 C LEU A 13 -5.982 0.358 0.090 1.00 0.00 C ATOM 173 O LEU A 13 -6.949 0.942 0.537 1.00 0.00 O ATOM 174 CB LEU A 13 -7.509 -1.588 -0.307 1.00 0.00 C ATOM 175 CG LEU A 13 -7.676 -2.851 -1.180 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.985 -3.561 -0.820 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.705 -2.472 -2.672 1.00 0.00 C ATOM 0 H LEU A 13 -5.466 -2.625 0.709 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.935 -0.911 -1.605 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.651 -1.834 0.745 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.265 -0.846 -0.566 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.831 -3.514 -0.994 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.098 -4.451 -1.439 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.965 -3.849 0.231 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.824 -2.888 -0.996 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.823 -3.373 -3.274 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.541 -1.798 -2.860 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.772 -1.977 -2.940 1.00 0.00 H new ATOM 189 N CYS A 14 -4.768 0.847 0.101 1.00 0.00 N ATOM 190 CA CYS A 14 -4.519 2.212 0.610 1.00 0.00 C ATOM 191 C CYS A 14 -3.786 3.001 -0.438 1.00 0.00 C ATOM 192 O CYS A 14 -3.844 2.685 -1.601 1.00 0.00 O ATOM 193 CB CYS A 14 -3.603 2.117 1.804 1.00 0.00 C ATOM 194 SG CYS A 14 -1.978 1.406 1.512 1.00 0.00 S ATOM 0 H CYS A 14 -3.939 0.349 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.467 2.684 0.866 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.469 3.119 2.212 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.102 1.525 2.571 1.00 0.00 H new ATOM 199 N LEU A 15 -3.094 4.009 0.012 1.00 0.00 N ATOM 200 CA LEU A 15 -2.271 4.815 -0.915 1.00 0.00 C ATOM 201 C LEU A 15 -0.824 4.658 -0.545 1.00 0.00 C ATOM 202 O LEU A 15 -0.429 4.980 0.560 1.00 0.00 O ATOM 203 CB LEU A 15 -2.666 6.268 -0.818 1.00 0.00 C ATOM 204 CG LEU A 15 -4.162 6.353 -1.017 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.604 7.799 -0.913 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.531 5.804 -2.389 1.00 0.00 C ATOM 0 H LEU A 15 -3.066 4.307 0.987 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.429 4.473 -1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.386 6.676 0.153 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.146 6.857 -1.574 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.662 5.763 -0.249 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.683 7.861 -1.056 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.346 8.188 0.072 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.102 8.389 -1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.610 5.867 -2.528 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.031 6.388 -3.161 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.216 4.763 -2.461 1.00 0.00 H new ATOM 218 N CYS A 16 -0.064 4.169 -1.470 1.00 0.00 N ATOM 219 CA CYS A 16 1.380 3.919 -1.170 1.00 0.00 C ATOM 220 C CYS A 16 2.278 4.773 -2.060 1.00 0.00 C ATOM 221 O CYS A 16 3.009 5.607 -1.574 1.00 0.00 O ATOM 222 CB CYS A 16 1.656 2.429 -1.371 1.00 0.00 C ATOM 223 SG CYS A 16 0.362 1.295 -0.777 1.00 0.00 S ATOM 0 H CYS A 16 -0.366 3.930 -2.415 1.00 0.00 H new ATOM 0 HA CYS A 16 1.601 4.198 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.811 2.248 -2.435 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.590 2.181 -0.866 1.00 0.00 H new ATOM 228 N GLU A 17 2.197 4.587 -3.339 1.00 0.00 N ATOM 229 CA GLU A 17 3.058 5.420 -4.216 1.00 0.00 C ATOM 230 C GLU A 17 2.444 6.809 -4.371 1.00 0.00 C ATOM 231 O GLU A 17 1.651 7.048 -5.261 1.00 0.00 O ATOM 232 CB GLU A 17 3.170 4.769 -5.593 1.00 0.00 C ATOM 233 CG GLU A 17 4.464 3.955 -5.664 1.00 0.00 C ATOM 234 CD GLU A 17 5.635 4.897 -5.940 1.00 0.00 C ATOM 235 OE1 GLU A 17 6.161 5.407 -4.963 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.939 5.056 -7.110 1.00 0.00 O ATOM 0 H GLU A 17 1.591 3.915 -3.809 1.00 0.00 H new ATOM 0 HA GLU A 17 4.048 5.504 -3.767 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.310 4.124 -5.774 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.164 5.533 -6.371 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.624 3.421 -4.727 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.393 3.204 -6.451 1.00 0.00 H new ATOM 243 N GLY A 18 2.823 7.699 -3.496 1.00 0.00 N ATOM 244 CA GLY A 18 2.259 9.074 -3.559 1.00 0.00 C ATOM 245 C GLY A 18 0.795 9.057 -3.117 1.00 0.00 C ATOM 246 O GLY A 18 0.504 9.002 -1.937 1.00 0.00 O ATOM 0 H GLY A 18 3.494 7.534 -2.746 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.834 9.742 -2.918 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.337 9.462 -4.575 1.00 0.00 H new ATOM 250 N SER A 19 -0.093 9.104 -4.079 1.00 0.00 N ATOM 251 CA SER A 19 -1.540 9.089 -3.759 1.00 0.00 C ATOM 252 C SER A 19 -2.229 8.025 -4.562 1.00 0.00 C ATOM 253 O SER A 19 -3.430 7.849 -4.513 1.00 0.00 O ATOM 254 CB SER A 19 -2.112 10.427 -4.122 1.00 0.00 C ATOM 255 OG SER A 19 -3.129 10.130 -5.068 1.00 0.00 O ATOM 0 H SER A 19 0.130 9.152 -5.073 1.00 0.00 H new ATOM 0 HA SER A 19 -1.685 8.883 -2.699 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.518 10.936 -3.248 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.352 11.082 -4.548 1.00 0.00 H new ATOM 0 HG SER A 19 -3.798 9.544 -4.656 1.00 0.00 H new ATOM 261 N ASN A 20 -1.441 7.349 -5.273 1.00 0.00 N ATOM 262 CA ASN A 20 -1.956 6.250 -6.138 1.00 0.00 C ATOM 263 C ASN A 20 -2.228 5.003 -5.301 1.00 0.00 C ATOM 264 O ASN A 20 -1.436 4.639 -4.441 1.00 0.00 O ATOM 265 CB ASN A 20 -0.903 5.913 -7.190 1.00 0.00 C ATOM 266 CG ASN A 20 -1.333 6.477 -8.545 1.00 0.00 C ATOM 267 OD1 ASN A 20 -2.373 6.135 -9.070 1.00 0.00 O ATOM 268 ND2 ASN A 20 -0.559 7.339 -9.145 1.00 0.00 N ATOM 0 H ASN A 20 -0.432 7.492 -5.313 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.882 6.575 -6.613 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.061 6.330 -6.901 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.775 4.833 -7.258 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.829 7.722 -10.051 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.316 7.630 -8.708 1.00 0.00 H new ATOM 275 N VAL A 21 -3.345 4.370 -5.553 1.00 0.00 N ATOM 276 CA VAL A 21 -3.646 3.147 -4.789 1.00 0.00 C ATOM 277 C VAL A 21 -2.670 2.074 -5.159 1.00 0.00 C ATOM 278 O VAL A 21 -2.237 1.980 -6.290 1.00 0.00 O ATOM 279 CB VAL A 21 -5.069 2.645 -5.091 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.134 1.105 -4.984 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.042 3.210 -4.073 1.00 0.00 C ATOM 0 H VAL A 21 -4.043 4.648 -6.243 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.571 3.382 -3.727 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.329 2.966 -6.100 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.148 0.768 -5.201 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.443 0.661 -5.700 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.857 0.798 -3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.047 2.851 -4.292 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.751 2.887 -3.073 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.027 4.299 -4.121 1.00 0.00 H new ATOM 291 N CYS A 22 -2.334 1.289 -4.210 1.00 0.00 N ATOM 292 CA CYS A 22 -1.431 0.164 -4.516 1.00 0.00 C ATOM 293 C CYS A 22 -1.748 -0.993 -3.603 1.00 0.00 C ATOM 294 O CYS A 22 -1.631 -0.884 -2.405 1.00 0.00 O ATOM 295 CB CYS A 22 -0.004 0.605 -4.309 1.00 0.00 C ATOM 296 SG CYS A 22 0.787 1.553 -5.619 1.00 0.00 S ATOM 0 H CYS A 22 -2.637 1.367 -3.239 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.566 -0.150 -5.551 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.032 1.201 -3.397 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.598 -0.286 -4.131 1.00 0.00 H new ATOM 301 N GLY A 23 -2.130 -2.084 -4.178 1.00 0.00 N ATOM 302 CA GLY A 23 -2.525 -3.223 -3.334 1.00 0.00 C ATOM 303 C GLY A 23 -3.130 -4.324 -4.182 1.00 0.00 C ATOM 304 O GLY A 23 -2.471 -5.269 -4.537 1.00 0.00 O ATOM 0 H GLY A 23 -2.186 -2.236 -5.185 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.656 -3.604 -2.797 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.245 -2.896 -2.584 1.00 0.00 H new ATOM 308 N GLN A 24 -4.381 -4.186 -4.475 1.00 0.00 N ATOM 309 CA GLN A 24 -5.034 -5.198 -5.309 1.00 0.00 C ATOM 310 C GLN A 24 -4.273 -5.349 -6.622 1.00 0.00 C ATOM 311 O GLN A 24 -4.172 -4.419 -7.400 1.00 0.00 O ATOM 312 CB GLN A 24 -6.480 -4.746 -5.559 1.00 0.00 C ATOM 313 CG GLN A 24 -7.208 -5.762 -6.444 1.00 0.00 C ATOM 314 CD GLN A 24 -8.605 -5.227 -6.774 1.00 0.00 C ATOM 315 OE1 GLN A 24 -8.753 -4.208 -7.422 1.00 0.00 O ATOM 316 NE2 GLN A 24 -9.652 -5.877 -6.349 1.00 0.00 N ATOM 0 H GLN A 24 -4.975 -3.415 -4.171 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.037 -6.168 -4.812 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.004 -4.639 -4.609 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.485 -3.767 -6.038 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.645 -5.934 -7.361 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.284 -6.721 -5.932 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.535 -6.732 -5.805 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.588 -5.531 -6.560 1.00 0.00 H new ATOM 325 N GLY A 25 -3.750 -6.526 -6.833 1.00 0.00 N ATOM 326 CA GLY A 25 -2.944 -6.770 -8.055 1.00 0.00 C ATOM 327 C GLY A 25 -1.462 -6.748 -7.688 1.00 0.00 C ATOM 328 O GLY A 25 -0.644 -7.355 -8.348 1.00 0.00 O ATOM 0 H GLY A 25 -3.848 -7.327 -6.210 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.208 -7.732 -8.494 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.157 -6.008 -8.805 1.00 0.00 H new ATOM 332 N ASN A 26 -1.152 -6.038 -6.633 1.00 0.00 N ATOM 333 CA ASN A 26 0.251 -5.954 -6.189 1.00 0.00 C ATOM 334 C ASN A 26 0.321 -5.946 -4.649 1.00 0.00 C ATOM 335 O ASN A 26 -0.551 -6.463 -3.983 1.00 0.00 O ATOM 336 CB ASN A 26 0.803 -4.659 -6.728 1.00 0.00 C ATOM 337 CG ASN A 26 -0.073 -4.177 -7.888 1.00 0.00 C ATOM 338 OD1 ASN A 26 0.039 -4.655 -8.999 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.951 -3.238 -7.677 1.00 0.00 N ATOM 0 H ASN A 26 -1.819 -5.515 -6.066 1.00 0.00 H new ATOM 0 HA ASN A 26 0.823 -6.809 -6.549 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.829 -3.906 -5.940 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.829 -4.801 -7.067 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.539 -2.909 -8.442 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.050 -2.832 -6.746 1.00 0.00 H new ATOM 346 N LYS A 27 1.372 -5.385 -4.127 1.00 0.00 N ATOM 347 CA LYS A 27 1.491 -5.268 -2.637 1.00 0.00 C ATOM 348 C LYS A 27 2.272 -3.993 -2.305 1.00 0.00 C ATOM 349 O LYS A 27 2.970 -3.468 -3.150 1.00 0.00 O ATOM 350 CB LYS A 27 2.224 -6.527 -2.088 1.00 0.00 C ATOM 351 CG LYS A 27 2.887 -6.238 -0.721 1.00 0.00 C ATOM 352 CD LYS A 27 3.599 -7.508 -0.236 1.00 0.00 C ATOM 353 CE LYS A 27 4.423 -7.191 1.023 1.00 0.00 C ATOM 354 NZ LYS A 27 3.860 -7.903 2.203 1.00 0.00 N ATOM 0 H LYS A 27 2.154 -5.002 -4.658 1.00 0.00 H new ATOM 0 HA LYS A 27 0.506 -5.209 -2.173 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.514 -7.348 -1.984 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.982 -6.849 -2.802 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.599 -5.418 -0.813 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.135 -5.927 0.004 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.867 -8.286 -0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.250 -7.894 -1.021 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.460 -7.489 0.871 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.423 -6.116 1.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.427 -7.680 3.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.877 -7.599 2.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.882 -8.929 2.033 1.00 0.00 H new ATOM 368 N CYS A 28 2.134 -3.510 -1.088 1.00 0.00 N ATOM 369 CA CYS A 28 2.903 -2.285 -0.704 1.00 0.00 C ATOM 370 C CYS A 28 3.793 -2.533 0.473 1.00 0.00 C ATOM 371 O CYS A 28 3.577 -3.424 1.262 1.00 0.00 O ATOM 372 CB CYS A 28 1.990 -1.170 -0.304 1.00 0.00 C ATOM 373 SG CYS A 28 0.857 -0.511 -1.524 1.00 0.00 S ATOM 0 H CYS A 28 1.536 -3.903 -0.361 1.00 0.00 H new ATOM 0 HA CYS A 28 3.488 -2.021 -1.585 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.399 -1.514 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.609 -0.347 0.052 1.00 0.00 H new ATOM 378 N ILE A 29 4.768 -1.710 0.554 1.00 0.00 N ATOM 379 CA ILE A 29 5.722 -1.767 1.702 1.00 0.00 C ATOM 380 C ILE A 29 6.209 -0.345 2.053 1.00 0.00 C ATOM 381 O ILE A 29 6.572 0.416 1.183 1.00 0.00 O ATOM 382 CB ILE A 29 6.914 -2.629 1.294 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.518 -4.127 1.241 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.073 -2.431 2.277 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.054 -4.635 2.623 1.00 0.00 C ATOM 0 H ILE A 29 4.964 -0.979 -0.130 1.00 0.00 H new ATOM 0 HA ILE A 29 5.228 -2.193 2.575 1.00 0.00 H new ATOM 0 HB ILE A 29 7.233 -2.319 0.299 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.720 -4.268 0.513 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.368 -4.718 0.901 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.917 -3.051 1.975 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.375 -1.384 2.278 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.753 -2.717 3.279 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.784 -5.688 2.551 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.862 -4.516 3.345 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.188 -4.060 2.950 1.00 0.00 H new ATOM 397 N LEU A 30 6.204 -0.027 3.328 1.00 0.00 N ATOM 398 CA LEU A 30 6.681 1.332 3.763 1.00 0.00 C ATOM 399 C LEU A 30 8.209 1.382 3.729 1.00 0.00 C ATOM 400 O LEU A 30 8.857 0.520 4.288 1.00 0.00 O ATOM 401 CB LEU A 30 6.256 1.585 5.228 1.00 0.00 C ATOM 402 CG LEU A 30 4.758 1.924 5.354 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.483 2.329 6.798 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.380 3.100 4.447 1.00 0.00 C ATOM 0 H LEU A 30 5.894 -0.641 4.081 1.00 0.00 H new ATOM 0 HA LEU A 30 6.252 2.077 3.093 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.477 0.701 5.826 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.847 2.404 5.639 1.00 0.00 H new ATOM 0 HG LEU A 30 4.173 1.052 5.061 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.427 2.574 6.912 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.738 1.503 7.462 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.087 3.200 7.053 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.317 3.317 4.556 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.961 3.978 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.593 2.842 3.409 1.00 0.00 H new ATOM 490 N ASN A 37 7.377 4.590 0.638 1.00 0.00 N ATOM 491 CA ASN A 37 6.347 3.594 0.366 1.00 0.00 C ATOM 492 C ASN A 37 6.388 3.162 -1.088 1.00 0.00 C ATOM 493 O ASN A 37 6.033 3.918 -1.973 1.00 0.00 O ATOM 494 CB ASN A 37 5.000 4.204 0.683 1.00 0.00 C ATOM 495 CG ASN A 37 5.163 5.207 1.829 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.080 5.114 2.622 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.305 6.183 1.949 1.00 0.00 N ATOM 0 HA ASN A 37 6.520 2.713 0.984 1.00 0.00 H new ATOM 0 HB2 ASN A 37 4.596 4.702 -0.198 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.291 3.425 0.963 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.406 6.861 2.704 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.533 6.268 1.288 1.00 0.00 H new ATOM 504 N GLN A 38 6.820 1.944 -1.303 1.00 0.00 N ATOM 505 CA GLN A 38 6.893 1.423 -2.677 1.00 0.00 C ATOM 506 C GLN A 38 5.827 0.363 -2.884 1.00 0.00 C ATOM 507 O GLN A 38 5.483 -0.363 -1.973 1.00 0.00 O ATOM 508 CB GLN A 38 8.268 0.805 -2.915 1.00 0.00 C ATOM 509 CG GLN A 38 8.247 0.064 -4.254 1.00 0.00 C ATOM 510 CD GLN A 38 9.674 -0.043 -4.797 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.398 0.930 -4.863 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.115 -1.204 -5.198 1.00 0.00 N ATOM 0 H GLN A 38 7.123 1.296 -0.576 1.00 0.00 H new ATOM 0 HA GLN A 38 6.730 2.242 -3.378 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.034 1.580 -2.924 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.519 0.118 -2.107 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.819 -0.930 -4.125 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.614 0.594 -4.966 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.512 -2.025 -5.145 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.063 -1.291 -5.564 1.00 0.00 H new ATOM 521 N CYS A 39 5.328 0.295 -4.075 1.00 0.00 N ATOM 522 CA CYS A 39 4.274 -0.700 -4.365 1.00 0.00 C ATOM 523 C CYS A 39 4.877 -1.957 -4.981 1.00 0.00 C ATOM 524 O CYS A 39 5.004 -2.054 -6.186 1.00 0.00 O ATOM 525 CB CYS A 39 3.303 -0.093 -5.363 1.00 0.00 C ATOM 526 SG CYS A 39 2.719 1.587 -5.046 1.00 0.00 S ATOM 0 H CYS A 39 5.603 0.884 -4.861 1.00 0.00 H new ATOM 0 HA CYS A 39 3.770 -0.966 -3.436 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.779 -0.104 -6.344 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.432 -0.746 -5.424 1.00 0.00 H new ATOM 531 N VAL A 40 5.237 -2.897 -4.159 1.00 0.00 N ATOM 532 CA VAL A 40 5.829 -4.140 -4.732 1.00 0.00 C ATOM 533 C VAL A 40 4.765 -5.166 -5.030 1.00 0.00 C ATOM 534 O VAL A 40 3.813 -5.322 -4.309 1.00 0.00 O ATOM 535 CB VAL A 40 6.825 -4.731 -3.762 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.301 -4.541 -2.344 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.012 -6.230 -4.038 1.00 0.00 C ATOM 0 H VAL A 40 5.152 -2.866 -3.143 1.00 0.00 H new ATOM 0 HA VAL A 40 6.327 -3.872 -5.664 1.00 0.00 H new ATOM 0 HB VAL A 40 7.785 -4.229 -3.881 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.012 -4.964 -1.634 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.175 -3.477 -2.142 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.341 -5.046 -2.240 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.732 -6.643 -3.332 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.057 -6.743 -3.924 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.380 -6.370 -5.055 1.00 0.00 H new ATOM 547 N THR A 41 4.972 -5.841 -6.091 1.00 0.00 N ATOM 548 CA THR A 41 4.031 -6.899 -6.499 1.00 0.00 C ATOM 549 C THR A 41 4.027 -8.044 -5.485 1.00 0.00 C ATOM 550 O THR A 41 5.055 -8.422 -4.960 1.00 0.00 O ATOM 551 CB THR A 41 4.436 -7.418 -7.888 1.00 0.00 C ATOM 552 OG1 THR A 41 3.224 -7.855 -8.482 1.00 0.00 O ATOM 553 CG2 THR A 41 5.307 -8.674 -7.800 1.00 0.00 C ATOM 0 H THR A 41 5.769 -5.709 -6.714 1.00 0.00 H new ATOM 0 HA THR A 41 3.023 -6.486 -6.540 1.00 0.00 H new ATOM 0 HB THR A 41 4.977 -6.638 -8.423 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.406 -8.201 -9.381 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.570 -9.006 -8.805 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.216 -8.448 -7.243 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.756 -9.464 -7.289 1.00 0.00 H new ATOM 561 N GLY A 42 2.859 -8.565 -5.224 1.00 0.00 N ATOM 562 CA GLY A 42 2.756 -9.683 -4.248 1.00 0.00 C ATOM 563 C GLY A 42 1.373 -9.692 -3.598 1.00 0.00 C ATOM 564 O GLY A 42 0.422 -9.179 -4.157 1.00 0.00 O ATOM 0 H GLY A 42 1.978 -8.266 -5.642 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.935 -10.633 -4.752 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.525 -9.579 -3.482 1.00 0.00 H new ATOM 568 N GLU A 43 1.295 -10.269 -2.426 1.00 0.00 N ATOM 569 CA GLU A 43 -0.018 -10.335 -1.709 1.00 0.00 C ATOM 570 C GLU A 43 0.032 -9.500 -0.425 1.00 0.00 C ATOM 571 O GLU A 43 0.968 -9.598 0.342 1.00 0.00 O ATOM 572 CB GLU A 43 -0.308 -11.793 -1.345 1.00 0.00 C ATOM 573 CG GLU A 43 0.997 -12.479 -0.935 1.00 0.00 C ATOM 574 CD GLU A 43 0.711 -13.482 0.185 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.236 -14.231 0.013 1.00 0.00 O ATOM 576 OE2 GLU A 43 1.459 -13.445 1.149 1.00 0.00 O ATOM 0 H GLU A 43 2.080 -10.696 -1.934 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.800 -9.940 -2.357 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.029 -11.840 -0.529 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.754 -12.311 -2.195 1.00 0.00 H new ATOM 0 HG2 GLU A 43 1.438 -12.989 -1.792 1.00 0.00 H new ATOM 0 HG3 GLU A 43 1.721 -11.737 -0.598 1.00 0.00 H new ATOM 583 N GLY A 44 -0.987 -8.703 -0.216 1.00 0.00 N ATOM 584 CA GLY A 44 -1.021 -7.850 1.012 1.00 0.00 C ATOM 585 C GLY A 44 -2.421 -7.859 1.631 1.00 0.00 C ATOM 586 O GLY A 44 -3.395 -8.158 0.968 1.00 0.00 O ATOM 0 H GLY A 44 -1.790 -8.606 -0.837 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.294 -8.216 1.737 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.734 -6.829 0.761 1.00 0.00 H new ATOM 590 N THR A 45 -2.490 -7.532 2.893 1.00 0.00 N ATOM 591 CA THR A 45 -3.811 -7.517 3.578 1.00 0.00 C ATOM 592 C THR A 45 -4.490 -6.132 3.389 1.00 0.00 C ATOM 593 O THR A 45 -3.817 -5.121 3.380 1.00 0.00 O ATOM 594 CB THR A 45 -3.567 -7.766 5.069 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.843 -7.676 5.682 1.00 0.00 O ATOM 596 CG2 THR A 45 -2.747 -6.636 5.696 1.00 0.00 C ATOM 0 H THR A 45 -1.693 -7.276 3.475 1.00 0.00 H new ATOM 0 HA THR A 45 -4.462 -8.284 3.160 1.00 0.00 H new ATOM 0 HB THR A 45 -3.051 -8.717 5.199 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.291 -8.546 5.634 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.592 -6.843 6.755 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.782 -6.565 5.195 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.283 -5.693 5.586 1.00 0.00 H new ATOM 604 N PRO A 46 -5.818 -6.104 3.240 1.00 0.00 N ATOM 605 CA PRO A 46 -6.536 -4.832 3.096 1.00 0.00 C ATOM 606 C PRO A 46 -6.289 -3.921 4.296 1.00 0.00 C ATOM 607 O PRO A 46 -6.186 -4.380 5.419 1.00 0.00 O ATOM 608 CB PRO A 46 -8.026 -5.216 3.037 1.00 0.00 C ATOM 609 CG PRO A 46 -8.112 -6.765 3.171 1.00 0.00 C ATOM 610 CD PRO A 46 -6.680 -7.304 3.207 1.00 0.00 C ATOM 0 HA PRO A 46 -6.205 -4.289 2.211 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.580 -4.730 3.840 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.471 -4.886 2.098 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.649 -7.042 4.078 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.662 -7.192 2.332 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.517 -7.931 4.084 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.468 -7.918 2.332 1.00 0.00 H new ATOM 618 N GLU A 47 -6.201 -2.648 4.035 1.00 0.00 N ATOM 619 CA GLU A 47 -5.959 -1.691 5.133 1.00 0.00 C ATOM 620 C GLU A 47 -7.241 -1.525 5.998 1.00 0.00 C ATOM 621 O GLU A 47 -8.251 -1.078 5.495 1.00 0.00 O ATOM 622 CB GLU A 47 -5.600 -0.337 4.508 1.00 0.00 C ATOM 623 CG GLU A 47 -5.002 0.586 5.573 1.00 0.00 C ATOM 624 CD GLU A 47 -5.950 1.759 5.816 1.00 0.00 C ATOM 625 OE1 GLU A 47 -6.227 2.443 4.846 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.345 1.906 6.961 1.00 0.00 O ATOM 0 H GLU A 47 -6.287 -2.234 3.107 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.153 -2.056 5.769 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.887 -0.479 3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.489 0.121 4.075 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.842 0.035 6.500 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.028 0.952 5.248 1.00 0.00 H new