USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=10 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 -91:sc= -3.45! USER MOD Single : A 7 THR OG1 : rot 10:sc= 0.806 USER MOD Single : A 9 SER OG : rot 180:sc= 0.173 USER MOD Single : A 11 GLN : amide:sc= -0.13 K(o=-0.13,f=-4!) USER MOD Single : A 12 ASN : amide:sc= -7.95! C(o=-8!,f=-14!) USER MOD Single : A 19 SER OG : rot 60:sc= 0.931 USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 24 GLN : amide:sc= -0.285 K(o=-0.28,f=-0.98) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.11 F(o=-2.7!,f=-1.1) USER MOD Single : A 27 LYS NZ :NH3+ -125:sc= -1.24! (180deg=-2.24!) USER MOD Single : A 37 ASN :FLIP amide:sc= -8.7! C(o=-15!,f=-8.7!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0.0713 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -12.869 6.089 -3.472 1.00 0.00 N ATOM 20 CA VAL A 2 -11.488 6.283 -2.940 1.00 0.00 C ATOM 21 C VAL A 2 -11.248 5.379 -1.728 1.00 0.00 C ATOM 22 O VAL A 2 -12.168 4.777 -1.209 1.00 0.00 O ATOM 23 CB VAL A 2 -11.335 7.748 -2.496 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.857 8.063 -2.226 1.00 0.00 C ATOM 25 CG2 VAL A 2 -11.852 8.675 -3.600 1.00 0.00 C ATOM 0 HA VAL A 2 -10.768 6.033 -3.719 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.911 7.903 -1.583 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.758 9.102 -1.912 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.484 7.409 -1.438 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.279 7.902 -3.136 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.743 9.713 -3.284 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.277 8.511 -4.512 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.904 8.462 -3.791 1.00 0.00 H new ATOM 35 N TYR A 3 -10.009 5.307 -1.312 1.00 0.00 N ATOM 36 CA TYR A 3 -9.669 4.495 -0.102 1.00 0.00 C ATOM 37 C TYR A 3 -8.984 5.392 0.921 1.00 0.00 C ATOM 38 O TYR A 3 -8.987 6.599 0.782 1.00 0.00 O ATOM 39 CB TYR A 3 -8.729 3.339 -0.489 1.00 0.00 C ATOM 40 CG TYR A 3 -9.573 2.194 -1.056 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.877 2.139 -2.400 1.00 0.00 C ATOM 42 CD2 TYR A 3 -10.061 1.211 -0.218 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.662 1.118 -2.899 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.845 0.189 -0.717 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.151 0.134 -2.062 1.00 0.00 C ATOM 46 OH TYR A 3 -11.938 -0.886 -2.563 1.00 0.00 O ATOM 0 H TYR A 3 -9.219 5.774 -1.756 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.582 4.078 0.324 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.001 3.674 -1.228 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.167 3.000 0.382 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.499 2.900 -3.067 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.828 1.241 0.836 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.896 1.089 -3.953 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.221 -0.573 -0.050 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.193 -1.490 -1.835 1.00 0.00 H new ATOM 56 N THR A 4 -8.408 4.789 1.919 1.00 0.00 N ATOM 57 CA THR A 4 -7.722 5.594 2.960 1.00 0.00 C ATOM 58 C THR A 4 -6.230 5.465 2.787 1.00 0.00 C ATOM 59 O THR A 4 -5.762 4.691 1.978 1.00 0.00 O ATOM 60 CB THR A 4 -8.115 5.072 4.337 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.037 3.661 4.232 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.577 5.368 4.632 1.00 0.00 C ATOM 0 H THR A 4 -8.383 3.779 2.058 1.00 0.00 H new ATOM 0 HA THR A 4 -8.013 6.640 2.866 1.00 0.00 H new ATOM 0 HB THR A 4 -7.481 5.520 5.102 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.909 3.305 3.960 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.833 4.986 5.620 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.743 6.445 4.605 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.204 4.886 3.882 1.00 0.00 H new ATOM 70 N ASP A 5 -5.506 6.214 3.541 1.00 0.00 N ATOM 71 CA ASP A 5 -4.058 6.126 3.428 1.00 0.00 C ATOM 72 C ASP A 5 -3.543 4.997 4.303 1.00 0.00 C ATOM 73 O ASP A 5 -4.098 4.708 5.345 1.00 0.00 O ATOM 74 CB ASP A 5 -3.467 7.428 3.913 1.00 0.00 C ATOM 75 CG ASP A 5 -4.539 8.521 3.882 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.091 8.708 2.809 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.745 9.106 4.933 1.00 0.00 O ATOM 0 H ASP A 5 -5.859 6.881 4.228 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.777 5.936 2.392 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.083 7.310 4.926 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.624 7.713 3.284 1.00 0.00 H new ATOM 82 N CYS A 6 -2.499 4.388 3.867 1.00 0.00 N ATOM 83 CA CYS A 6 -1.895 3.316 4.673 1.00 0.00 C ATOM 84 C CYS A 6 -1.135 3.900 5.836 1.00 0.00 C ATOM 85 O CYS A 6 -1.126 5.095 6.057 1.00 0.00 O ATOM 86 CB CYS A 6 -0.886 2.565 3.812 1.00 0.00 C ATOM 87 SG CYS A 6 -1.262 0.870 3.359 1.00 0.00 S ATOM 0 H CYS A 6 -2.033 4.586 2.982 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.689 2.661 5.031 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.744 3.133 2.892 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.069 2.566 4.338 1.00 0.00 H new ATOM 92 N THR A 7 -0.519 3.034 6.544 1.00 0.00 N ATOM 93 CA THR A 7 0.298 3.477 7.711 1.00 0.00 C ATOM 94 C THR A 7 1.383 2.459 8.018 1.00 0.00 C ATOM 95 O THR A 7 2.016 2.494 9.056 1.00 0.00 O ATOM 96 CB THR A 7 -0.614 3.659 8.928 1.00 0.00 C ATOM 97 OG1 THR A 7 0.270 3.796 10.027 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.418 2.391 9.224 1.00 0.00 C ATOM 0 H THR A 7 -0.534 2.028 6.379 1.00 0.00 H new ATOM 0 HA THR A 7 0.778 4.426 7.471 1.00 0.00 H new ATOM 0 HB THR A 7 -1.294 4.493 8.757 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.188 3.891 9.698 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.053 2.558 10.094 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.039 2.145 8.363 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.735 1.566 9.427 1.00 0.00 H new ATOM 106 N GLU A 8 1.567 1.581 7.102 1.00 0.00 N ATOM 107 CA GLU A 8 2.602 0.539 7.266 1.00 0.00 C ATOM 108 C GLU A 8 2.902 -0.114 5.927 1.00 0.00 C ATOM 109 O GLU A 8 2.301 0.217 4.923 1.00 0.00 O ATOM 110 CB GLU A 8 2.107 -0.510 8.258 1.00 0.00 C ATOM 111 CG GLU A 8 3.002 -0.469 9.491 1.00 0.00 C ATOM 112 CD GLU A 8 2.559 -1.543 10.485 1.00 0.00 C ATOM 113 OE1 GLU A 8 2.659 -2.700 10.111 1.00 0.00 O ATOM 114 OE2 GLU A 8 2.147 -1.146 11.562 1.00 0.00 O ATOM 0 H GLU A 8 1.040 1.533 6.230 1.00 0.00 H new ATOM 0 HA GLU A 8 3.517 0.995 7.644 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.072 -0.311 8.535 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.131 -1.501 7.805 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.041 -0.632 9.204 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.951 0.515 9.957 1.00 0.00 H new ATOM 121 N SER A 9 3.820 -1.030 5.934 1.00 0.00 N ATOM 122 CA SER A 9 4.173 -1.715 4.691 1.00 0.00 C ATOM 123 C SER A 9 3.084 -2.707 4.323 1.00 0.00 C ATOM 124 O SER A 9 1.956 -2.590 4.770 1.00 0.00 O ATOM 125 CB SER A 9 5.471 -2.457 4.939 1.00 0.00 C ATOM 126 OG SER A 9 5.975 -1.884 6.136 1.00 0.00 O ATOM 0 H SER A 9 4.340 -1.329 6.759 1.00 0.00 H new ATOM 0 HA SER A 9 4.281 -1.001 3.875 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.303 -3.528 5.050 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.168 -2.328 4.111 1.00 0.00 H new ATOM 0 HG SER A 9 6.824 -2.314 6.372 1.00 0.00 H new ATOM 132 N GLY A 10 3.452 -3.640 3.496 1.00 0.00 N ATOM 133 CA GLY A 10 2.492 -4.710 3.067 1.00 0.00 C ATOM 134 C GLY A 10 0.972 -4.693 2.951 1.00 0.00 C ATOM 135 O GLY A 10 0.346 -5.718 2.765 1.00 0.00 O ATOM 0 H GLY A 10 4.385 -3.715 3.090 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.836 -5.000 2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.703 -5.546 3.734 1.00 0.00 H new ATOM 139 N GLN A 11 0.415 -3.527 3.060 1.00 0.00 N ATOM 140 CA GLN A 11 -1.069 -3.411 2.884 1.00 0.00 C ATOM 141 C GLN A 11 -1.370 -3.237 1.394 1.00 0.00 C ATOM 142 O GLN A 11 -0.462 -3.293 0.587 1.00 0.00 O ATOM 143 CB GLN A 11 -1.588 -2.216 3.679 1.00 0.00 C ATOM 144 CG GLN A 11 -2.435 -2.707 4.867 1.00 0.00 C ATOM 145 CD GLN A 11 -2.561 -1.584 5.896 1.00 0.00 C ATOM 146 OE1 GLN A 11 -3.468 -0.777 5.845 1.00 0.00 O ATOM 147 NE2 GLN A 11 -1.672 -1.498 6.846 1.00 0.00 N ATOM 0 H GLN A 11 0.906 -2.655 3.260 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.566 -4.309 3.252 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.752 -1.617 4.040 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.187 -1.572 3.035 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.423 -3.013 4.522 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.971 -3.582 5.322 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.909 -2.173 6.893 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.740 -0.756 7.542 1.00 0.00 H new ATOM 156 N ASN A 12 -2.623 -3.009 1.044 1.00 0.00 N ATOM 157 CA ASN A 12 -2.954 -2.958 -0.420 1.00 0.00 C ATOM 158 C ASN A 12 -3.924 -1.863 -0.811 1.00 0.00 C ATOM 159 O ASN A 12 -3.570 -0.965 -1.540 1.00 0.00 O ATOM 160 CB ASN A 12 -3.562 -4.315 -0.809 1.00 0.00 C ATOM 161 CG ASN A 12 -2.472 -5.384 -0.878 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.382 -5.207 -0.382 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.733 -6.517 -1.468 1.00 0.00 N ATOM 0 H ASN A 12 -3.403 -2.861 1.685 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.026 -2.738 -0.947 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.319 -4.604 -0.080 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.063 -4.234 -1.774 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.021 -7.246 -1.509 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.649 -6.674 -1.888 1.00 0.00 H new ATOM 170 N LEU A 13 -5.110 -1.948 -0.360 1.00 0.00 N ATOM 171 CA LEU A 13 -6.097 -0.955 -0.821 1.00 0.00 C ATOM 172 C LEU A 13 -5.922 0.387 -0.105 1.00 0.00 C ATOM 173 O LEU A 13 -6.877 0.975 0.367 1.00 0.00 O ATOM 174 CB LEU A 13 -7.520 -1.495 -0.571 1.00 0.00 C ATOM 175 CG LEU A 13 -7.926 -2.449 -1.711 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.292 -3.057 -1.389 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.031 -1.680 -3.043 1.00 0.00 C ATOM 0 H LEU A 13 -5.450 -2.648 0.300 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.940 -0.788 -1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.557 -2.019 0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.227 -0.668 -0.508 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.170 -3.229 -1.804 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.587 -3.734 -2.191 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.232 -3.610 -0.451 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.031 -2.262 -1.295 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.319 -2.368 -3.838 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.782 -0.896 -2.952 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.066 -1.232 -3.282 1.00 0.00 H new ATOM 189 N CYS A 14 -4.702 0.843 -0.040 1.00 0.00 N ATOM 190 CA CYS A 14 -4.442 2.172 0.571 1.00 0.00 C ATOM 191 C CYS A 14 -3.686 3.027 -0.403 1.00 0.00 C ATOM 192 O CYS A 14 -3.559 2.684 -1.556 1.00 0.00 O ATOM 193 CB CYS A 14 -3.543 1.974 1.774 1.00 0.00 C ATOM 194 SG CYS A 14 -2.028 1.034 1.511 1.00 0.00 S ATOM 0 H CYS A 14 -3.876 0.352 -0.383 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.388 2.639 0.844 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.271 2.956 2.160 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.121 1.475 2.552 1.00 0.00 H new ATOM 199 N LEU A 15 -3.173 4.115 0.088 1.00 0.00 N ATOM 200 CA LEU A 15 -2.357 4.988 -0.775 1.00 0.00 C ATOM 201 C LEU A 15 -0.904 4.749 -0.454 1.00 0.00 C ATOM 202 O LEU A 15 -0.461 5.022 0.646 1.00 0.00 O ATOM 203 CB LEU A 15 -2.710 6.434 -0.525 1.00 0.00 C ATOM 204 CG LEU A 15 -4.210 6.579 -0.660 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.599 8.019 -0.377 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.645 6.183 -2.068 1.00 0.00 C ATOM 0 H LEU A 15 -3.286 4.433 1.050 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.549 4.763 -1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.386 6.739 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.199 7.080 -1.239 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.707 5.924 0.055 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.679 8.130 -0.473 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.295 8.286 0.635 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.102 8.677 -1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.726 6.290 -2.158 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.154 6.829 -2.796 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.366 5.147 -2.257 1.00 0.00 H new ATOM 218 N CYS A 16 -0.186 4.252 -1.414 1.00 0.00 N ATOM 219 CA CYS A 16 1.249 3.894 -1.137 1.00 0.00 C ATOM 220 C CYS A 16 2.223 4.820 -1.876 1.00 0.00 C ATOM 221 O CYS A 16 3.211 5.240 -1.307 1.00 0.00 O ATOM 222 CB CYS A 16 1.488 2.430 -1.525 1.00 0.00 C ATOM 223 SG CYS A 16 0.202 1.235 -1.045 1.00 0.00 S ATOM 0 H CYS A 16 -0.511 4.076 -2.365 1.00 0.00 H new ATOM 0 HA CYS A 16 1.438 4.025 -0.071 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.611 2.381 -2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.431 2.111 -1.082 1.00 0.00 H new ATOM 228 N GLU A 17 1.938 5.123 -3.116 1.00 0.00 N ATOM 229 CA GLU A 17 2.844 6.054 -3.862 1.00 0.00 C ATOM 230 C GLU A 17 2.227 7.454 -3.904 1.00 0.00 C ATOM 231 O GLU A 17 1.448 7.772 -4.783 1.00 0.00 O ATOM 232 CB GLU A 17 3.056 5.542 -5.289 1.00 0.00 C ATOM 233 CG GLU A 17 1.710 5.190 -5.912 1.00 0.00 C ATOM 234 CD GLU A 17 1.605 5.846 -7.290 1.00 0.00 C ATOM 235 OE1 GLU A 17 1.844 7.042 -7.340 1.00 0.00 O ATOM 236 OE2 GLU A 17 1.293 5.115 -8.215 1.00 0.00 O ATOM 0 H GLU A 17 1.134 4.775 -3.638 1.00 0.00 H new ATOM 0 HA GLU A 17 3.806 6.100 -3.351 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.558 6.302 -5.888 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.704 4.665 -5.279 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.610 4.108 -6.003 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.898 5.533 -5.270 1.00 0.00 H new ATOM 243 N GLY A 18 2.583 8.258 -2.940 1.00 0.00 N ATOM 244 CA GLY A 18 2.026 9.640 -2.899 1.00 0.00 C ATOM 245 C GLY A 18 0.580 9.615 -2.401 1.00 0.00 C ATOM 246 O GLY A 18 0.333 9.565 -1.210 1.00 0.00 O ATOM 0 H GLY A 18 3.228 8.022 -2.186 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.633 10.265 -2.243 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.068 10.086 -3.893 1.00 0.00 H new ATOM 250 N SER A 19 -0.345 9.654 -3.327 1.00 0.00 N ATOM 251 CA SER A 19 -1.778 9.629 -2.945 1.00 0.00 C ATOM 252 C SER A 19 -2.538 8.666 -3.817 1.00 0.00 C ATOM 253 O SER A 19 -3.742 8.520 -3.726 1.00 0.00 O ATOM 254 CB SER A 19 -2.330 11.009 -3.144 1.00 0.00 C ATOM 255 OG SER A 19 -3.396 10.833 -4.064 1.00 0.00 O ATOM 0 H SER A 19 -0.164 9.702 -4.330 1.00 0.00 H new ATOM 0 HA SER A 19 -1.878 9.311 -1.907 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.682 11.435 -2.205 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.573 11.687 -3.538 1.00 0.00 H new ATOM 0 HG SER A 19 -4.062 10.225 -3.680 1.00 0.00 H new ATOM 261 N ASN A 20 -1.808 8.045 -4.635 1.00 0.00 N ATOM 262 CA ASN A 20 -2.405 7.061 -5.585 1.00 0.00 C ATOM 263 C ASN A 20 -2.570 5.693 -4.916 1.00 0.00 C ATOM 264 O ASN A 20 -1.704 5.250 -4.170 1.00 0.00 O ATOM 265 CB ASN A 20 -1.481 6.924 -6.791 1.00 0.00 C ATOM 266 CG ASN A 20 -1.971 7.844 -7.908 1.00 0.00 C ATOM 267 OD1 ASN A 20 -3.020 7.634 -8.487 1.00 0.00 O ATOM 268 ND2 ASN A 20 -1.246 8.875 -8.246 1.00 0.00 N ATOM 0 H ASN A 20 -0.797 8.159 -4.711 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.388 7.415 -5.895 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.459 7.183 -6.512 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.465 5.890 -7.136 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.560 9.497 -8.990 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.365 9.058 -7.766 1.00 0.00 H new ATOM 275 N VAL A 21 -3.682 5.048 -5.183 1.00 0.00 N ATOM 276 CA VAL A 21 -3.900 3.716 -4.578 1.00 0.00 C ATOM 277 C VAL A 21 -2.881 2.744 -5.089 1.00 0.00 C ATOM 278 O VAL A 21 -2.499 2.773 -6.245 1.00 0.00 O ATOM 279 CB VAL A 21 -5.305 3.190 -4.909 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.301 1.647 -4.952 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.291 3.624 -3.830 1.00 0.00 C ATOM 0 H VAL A 21 -4.431 5.388 -5.785 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.803 3.817 -3.497 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.598 3.593 -5.878 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.303 1.287 -5.187 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.604 1.306 -5.717 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.994 1.257 -3.982 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.285 3.247 -4.072 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.976 3.223 -2.867 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.318 4.712 -3.779 1.00 0.00 H new ATOM 291 N CYS A 22 -2.457 1.899 -4.226 1.00 0.00 N ATOM 292 CA CYS A 22 -1.497 0.870 -4.658 1.00 0.00 C ATOM 293 C CYS A 22 -1.689 -0.381 -3.822 1.00 0.00 C ATOM 294 O CYS A 22 -1.604 -0.340 -2.616 1.00 0.00 O ATOM 295 CB CYS A 22 -0.100 1.415 -4.495 1.00 0.00 C ATOM 296 SG CYS A 22 0.919 1.563 -5.979 1.00 0.00 S ATOM 0 H CYS A 22 -2.728 1.870 -3.243 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.659 0.611 -5.704 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.176 2.402 -4.040 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.429 0.777 -3.787 1.00 0.00 H new ATOM 301 N GLY A 23 -1.949 -1.466 -4.481 1.00 0.00 N ATOM 302 CA GLY A 23 -2.211 -2.717 -3.742 1.00 0.00 C ATOM 303 C GLY A 23 -3.102 -3.899 -4.100 1.00 0.00 C ATOM 304 O GLY A 23 -2.796 -5.029 -3.779 1.00 0.00 O ATOM 0 H GLY A 23 -1.991 -1.539 -5.497 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.225 -3.155 -3.587 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.571 -2.389 -2.767 1.00 0.00 H new ATOM 308 N GLN A 24 -4.190 -3.618 -4.755 1.00 0.00 N ATOM 309 CA GLN A 24 -5.100 -4.706 -5.138 1.00 0.00 C ATOM 310 C GLN A 24 -4.347 -5.771 -5.926 1.00 0.00 C ATOM 311 O GLN A 24 -3.848 -5.520 -7.005 1.00 0.00 O ATOM 312 CB GLN A 24 -6.231 -4.111 -5.979 1.00 0.00 C ATOM 313 CG GLN A 24 -7.082 -5.231 -6.570 1.00 0.00 C ATOM 314 CD GLN A 24 -6.730 -5.408 -8.049 1.00 0.00 C ATOM 315 OE1 GLN A 24 -6.045 -6.337 -8.429 1.00 0.00 O ATOM 316 NE2 GLN A 24 -7.179 -4.538 -8.914 1.00 0.00 N ATOM 0 H GLN A 24 -4.481 -2.682 -5.037 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.513 -5.181 -4.248 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.850 -3.459 -5.363 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.817 -3.496 -6.778 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.906 -6.161 -6.029 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.141 -4.994 -6.462 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.754 -3.757 -8.600 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.954 -4.640 -9.904 1.00 0.00 H new ATOM 325 N GLY A 25 -4.289 -6.943 -5.364 1.00 0.00 N ATOM 326 CA GLY A 25 -3.554 -8.034 -6.039 1.00 0.00 C ATOM 327 C GLY A 25 -2.057 -7.863 -5.813 1.00 0.00 C ATOM 328 O GLY A 25 -1.301 -8.806 -5.937 1.00 0.00 O ATOM 0 H GLY A 25 -4.717 -7.188 -4.471 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.882 -8.999 -5.653 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.773 -8.027 -7.107 1.00 0.00 H new ATOM 332 N ASN A 26 -1.659 -6.655 -5.479 1.00 0.00 N ATOM 333 CA ASN A 26 -0.229 -6.391 -5.244 1.00 0.00 C ATOM 334 C ASN A 26 0.000 -6.032 -3.769 1.00 0.00 C ATOM 335 O ASN A 26 -0.892 -6.163 -2.959 1.00 0.00 O ATOM 336 CB ASN A 26 0.162 -5.225 -6.118 1.00 0.00 C ATOM 337 CG ASN A 26 -0.986 -4.910 -7.078 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.386 -5.835 -7.909 1.00 0.00 O flip ATOM 339 ND2 ASN A 26 -1.526 -3.822 -7.083 1.00 0.00 N flip ATOM 0 H ASN A 26 -2.275 -5.850 -5.363 1.00 0.00 H new ATOM 0 HA ASN A 26 0.369 -7.271 -5.480 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.387 -4.354 -5.503 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.066 -5.462 -6.679 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.217 -3.096 -6.436 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.288 -3.634 -7.734 1.00 0.00 H new ATOM 346 N LYS A 27 1.187 -5.586 -3.446 1.00 0.00 N ATOM 347 CA LYS A 27 1.465 -5.221 -2.018 1.00 0.00 C ATOM 348 C LYS A 27 2.585 -4.174 -1.920 1.00 0.00 C ATOM 349 O LYS A 27 3.707 -4.412 -2.312 1.00 0.00 O ATOM 350 CB LYS A 27 1.881 -6.484 -1.261 1.00 0.00 C ATOM 351 CG LYS A 27 1.527 -6.318 0.219 1.00 0.00 C ATOM 352 CD LYS A 27 2.454 -7.198 1.072 1.00 0.00 C ATOM 353 CE LYS A 27 3.875 -6.612 1.082 1.00 0.00 C ATOM 354 NZ LYS A 27 4.839 -7.576 0.492 1.00 0.00 N ATOM 0 H LYS A 27 1.965 -5.459 -4.093 1.00 0.00 H new ATOM 0 HA LYS A 27 0.562 -4.792 -1.582 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.373 -7.355 -1.674 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.951 -6.656 -1.375 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.629 -5.273 0.513 1.00 0.00 H new ATOM 0 HG3 LYS A 27 0.487 -6.597 0.388 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.071 -7.262 2.091 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.473 -8.213 0.674 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.894 -5.679 0.519 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.169 -6.374 2.104 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.609 -7.755 1.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.351 -8.469 0.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.233 -7.180 -0.385 1.00 0.00 H new ATOM 368 N CYS A 28 2.264 -3.034 -1.381 1.00 0.00 N ATOM 369 CA CYS A 28 3.285 -1.985 -1.275 1.00 0.00 C ATOM 370 C CYS A 28 4.169 -2.210 -0.067 1.00 0.00 C ATOM 371 O CYS A 28 3.815 -2.929 0.841 1.00 0.00 O ATOM 372 CB CYS A 28 2.587 -0.666 -1.134 1.00 0.00 C ATOM 373 SG CYS A 28 0.865 -0.588 -1.645 1.00 0.00 S ATOM 0 H CYS A 28 1.343 -2.793 -1.014 1.00 0.00 H new ATOM 0 HA CYS A 28 3.912 -2.003 -2.166 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.643 -0.365 -0.088 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.144 0.074 -1.709 1.00 0.00 H new ATOM 378 N ILE A 29 5.308 -1.592 -0.089 1.00 0.00 N ATOM 379 CA ILE A 29 6.250 -1.746 1.065 1.00 0.00 C ATOM 380 C ILE A 29 6.791 -0.386 1.497 1.00 0.00 C ATOM 381 O ILE A 29 7.313 0.357 0.692 1.00 0.00 O ATOM 382 CB ILE A 29 7.415 -2.615 0.624 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.930 -4.042 0.260 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.467 -2.670 1.734 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.381 -4.794 1.493 1.00 0.00 C ATOM 0 H ILE A 29 5.634 -0.990 -0.845 1.00 0.00 H new ATOM 0 HA ILE A 29 5.720 -2.200 1.902 1.00 0.00 H new ATOM 0 HB ILE A 29 7.863 -2.176 -0.268 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.153 -3.978 -0.502 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.756 -4.607 -0.172 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.301 -3.294 1.414 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.827 -1.663 1.944 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.023 -3.092 2.636 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.052 -5.789 1.195 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.165 -4.881 2.245 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.538 -4.243 1.910 1.00 0.00 H new ATOM 397 N LEU A 30 6.658 -0.085 2.763 1.00 0.00 N ATOM 398 CA LEU A 30 7.210 1.218 3.252 1.00 0.00 C ATOM 399 C LEU A 30 8.714 1.107 3.436 1.00 0.00 C ATOM 400 O LEU A 30 9.199 0.146 4.010 1.00 0.00 O ATOM 401 CB LEU A 30 6.596 1.588 4.618 1.00 0.00 C ATOM 402 CG LEU A 30 5.117 2.050 4.508 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.728 2.748 5.813 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.894 3.040 3.354 1.00 0.00 C ATOM 0 H LEU A 30 6.203 -0.667 3.466 1.00 0.00 H new ATOM 0 HA LEU A 30 6.968 1.982 2.513 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.654 0.726 5.283 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.187 2.382 5.074 1.00 0.00 H new ATOM 0 HG LEU A 30 4.508 1.166 4.318 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.691 3.079 5.753 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.839 2.052 6.645 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.376 3.610 5.972 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.844 3.331 3.322 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.511 3.925 3.509 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.169 2.567 2.411 1.00 0.00 H new ATOM 490 N ASN A 37 8.233 4.393 0.166 1.00 0.00 N ATOM 491 CA ASN A 37 7.107 3.563 -0.139 1.00 0.00 C ATOM 492 C ASN A 37 7.140 3.151 -1.608 1.00 0.00 C ATOM 493 O ASN A 37 6.937 3.960 -2.492 1.00 0.00 O ATOM 494 CB ASN A 37 5.846 4.367 0.172 1.00 0.00 C ATOM 495 CG ASN A 37 4.653 3.476 0.009 1.00 0.00 C ATOM 496 OD1 ASN A 37 4.732 2.550 -0.860 1.00 0.00 O flip ATOM 497 ND2 ASN A 37 3.645 3.615 0.672 1.00 0.00 N flip ATOM 0 HA ASN A 37 7.126 2.650 0.457 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.889 4.758 1.189 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.771 5.225 -0.497 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.590 4.360 1.367 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.853 2.987 0.534 1.00 0.00 H new ATOM 504 N GLN A 38 7.398 1.886 -1.825 1.00 0.00 N ATOM 505 CA GLN A 38 7.440 1.359 -3.199 1.00 0.00 C ATOM 506 C GLN A 38 6.288 0.389 -3.410 1.00 0.00 C ATOM 507 O GLN A 38 5.959 -0.388 -2.534 1.00 0.00 O ATOM 508 CB GLN A 38 8.764 0.626 -3.412 1.00 0.00 C ATOM 509 CG GLN A 38 8.717 -0.124 -4.751 1.00 0.00 C ATOM 510 CD GLN A 38 10.131 -0.569 -5.129 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.759 -0.010 -6.008 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.667 -1.572 -4.491 1.00 0.00 N ATOM 0 H GLN A 38 7.581 1.199 -1.094 1.00 0.00 H new ATOM 0 HA GLN A 38 7.353 2.182 -3.909 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.591 1.336 -3.408 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.941 -0.074 -2.596 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.059 -0.990 -4.674 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.306 0.520 -5.528 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.145 -2.045 -3.753 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.608 -1.884 -4.730 1.00 0.00 H new ATOM 521 N CYS A 39 5.697 0.450 -4.559 1.00 0.00 N ATOM 522 CA CYS A 39 4.565 -0.462 -4.836 1.00 0.00 C ATOM 523 C CYS A 39 5.048 -1.753 -5.490 1.00 0.00 C ATOM 524 O CYS A 39 5.430 -1.740 -6.645 1.00 0.00 O ATOM 525 CB CYS A 39 3.622 0.225 -5.803 1.00 0.00 C ATOM 526 SG CYS A 39 2.797 1.737 -5.253 1.00 0.00 S ATOM 0 H CYS A 39 5.945 1.087 -5.316 1.00 0.00 H new ATOM 0 HA CYS A 39 4.073 -0.701 -3.893 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.184 0.461 -6.707 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.851 -0.493 -6.085 1.00 0.00 H new ATOM 531 N VAL A 40 5.030 -2.844 -4.751 1.00 0.00 N ATOM 532 CA VAL A 40 5.452 -4.152 -5.374 1.00 0.00 C ATOM 533 C VAL A 40 4.354 -5.191 -5.245 1.00 0.00 C ATOM 534 O VAL A 40 3.450 -5.051 -4.473 1.00 0.00 O ATOM 535 CB VAL A 40 6.720 -4.668 -4.697 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.548 -4.627 -3.176 1.00 0.00 C ATOM 537 CG2 VAL A 40 6.999 -6.111 -5.132 1.00 0.00 C ATOM 0 H VAL A 40 4.750 -2.890 -3.771 1.00 0.00 H new ATOM 0 HA VAL A 40 5.647 -3.977 -6.432 1.00 0.00 H new ATOM 0 HB VAL A 40 7.557 -4.034 -4.990 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.455 -4.996 -2.697 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.362 -3.601 -2.858 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.705 -5.255 -2.888 1.00 0.00 H new ATOM 0 HG21 VAL A 40 7.905 -6.469 -4.644 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.159 -6.745 -4.849 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.132 -6.146 -6.213 1.00 0.00 H new ATOM 547 N THR A 41 4.466 -6.201 -6.030 1.00 0.00 N ATOM 548 CA THR A 41 3.465 -7.284 -5.993 1.00 0.00 C ATOM 549 C THR A 41 3.850 -8.381 -4.995 1.00 0.00 C ATOM 550 O THR A 41 5.009 -8.696 -4.823 1.00 0.00 O ATOM 551 CB THR A 41 3.335 -7.889 -7.396 1.00 0.00 C ATOM 552 OG1 THR A 41 2.020 -8.428 -7.438 1.00 0.00 O ATOM 553 CG2 THR A 41 4.267 -9.094 -7.576 1.00 0.00 C ATOM 0 H THR A 41 5.218 -6.329 -6.708 1.00 0.00 H new ATOM 0 HA THR A 41 2.515 -6.861 -5.668 1.00 0.00 H new ATOM 0 HB THR A 41 3.563 -7.134 -8.149 1.00 0.00 H new ATOM 0 HG1 THR A 41 1.861 -8.835 -8.315 1.00 0.00 H new ATOM 0 HG21 THR A 41 4.149 -9.498 -8.581 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.300 -8.780 -7.430 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.015 -9.862 -6.844 1.00 0.00 H new ATOM 561 N GLY A 42 2.854 -8.946 -4.364 1.00 0.00 N ATOM 562 CA GLY A 42 3.124 -10.027 -3.373 1.00 0.00 C ATOM 563 C GLY A 42 2.158 -10.822 -2.486 1.00 0.00 C ATOM 564 O GLY A 42 1.613 -11.824 -2.903 1.00 0.00 O ATOM 0 H GLY A 42 1.871 -8.707 -4.492 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.663 -10.787 -3.939 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.835 -9.585 -2.675 1.00 0.00 H new ATOM 568 N GLU A 43 1.964 -10.352 -1.281 1.00 0.00 N ATOM 569 CA GLU A 43 1.028 -11.058 -0.357 1.00 0.00 C ATOM 570 C GLU A 43 0.534 -10.094 0.727 1.00 0.00 C ATOM 571 O GLU A 43 1.165 -9.931 1.753 1.00 0.00 O ATOM 572 CB GLU A 43 1.762 -12.234 0.298 1.00 0.00 C ATOM 573 CG GLU A 43 3.056 -11.731 0.942 1.00 0.00 C ATOM 574 CD GLU A 43 4.248 -12.475 0.334 1.00 0.00 C ATOM 575 OE1 GLU A 43 4.294 -13.679 0.533 1.00 0.00 O ATOM 576 OE2 GLU A 43 5.045 -11.798 -0.294 1.00 0.00 O ATOM 0 H GLU A 43 2.409 -9.517 -0.899 1.00 0.00 H new ATOM 0 HA GLU A 43 0.171 -11.425 -0.921 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.126 -12.700 1.050 1.00 0.00 H new ATOM 0 HB3 GLU A 43 1.986 -12.997 -0.447 1.00 0.00 H new ATOM 0 HG2 GLU A 43 3.162 -10.658 0.781 1.00 0.00 H new ATOM 0 HG3 GLU A 43 3.025 -11.890 2.020 1.00 0.00 H new ATOM 583 N GLY A 44 -0.591 -9.472 0.476 1.00 0.00 N ATOM 584 CA GLY A 44 -1.128 -8.498 1.472 1.00 0.00 C ATOM 585 C GLY A 44 -2.524 -8.328 2.082 1.00 0.00 C ATOM 586 O GLY A 44 -3.431 -9.082 1.786 1.00 0.00 O ATOM 0 H GLY A 44 -1.154 -9.595 -0.365 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.473 -8.614 2.336 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.909 -7.524 1.035 1.00 0.00 H new ATOM 590 N THR A 45 -2.662 -7.335 2.926 1.00 0.00 N ATOM 591 CA THR A 45 -3.951 -7.089 3.580 1.00 0.00 C ATOM 592 C THR A 45 -4.657 -5.827 2.992 1.00 0.00 C ATOM 593 O THR A 45 -4.120 -4.740 3.078 1.00 0.00 O ATOM 594 CB THR A 45 -3.636 -6.828 5.027 1.00 0.00 C ATOM 595 OG1 THR A 45 -2.232 -7.014 5.135 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.270 -7.872 5.950 1.00 0.00 C ATOM 0 H THR A 45 -1.918 -6.686 3.182 1.00 0.00 H new ATOM 0 HA THR A 45 -4.616 -7.940 3.434 1.00 0.00 H new ATOM 0 HB THR A 45 -4.001 -5.841 5.311 1.00 0.00 H new ATOM 0 HG1 THR A 45 -1.951 -6.857 6.061 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.016 -7.644 6.985 1.00 0.00 H new ATOM 0 HG22 THR A 45 -5.353 -7.854 5.829 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.893 -8.862 5.693 1.00 0.00 H new ATOM 604 N PRO A 46 -5.850 -5.986 2.401 1.00 0.00 N ATOM 605 CA PRO A 46 -6.621 -4.823 1.925 1.00 0.00 C ATOM 606 C PRO A 46 -7.039 -3.933 3.096 1.00 0.00 C ATOM 607 O PRO A 46 -7.958 -4.254 3.823 1.00 0.00 O ATOM 608 CB PRO A 46 -7.858 -5.417 1.234 1.00 0.00 C ATOM 609 CG PRO A 46 -7.741 -6.966 1.316 1.00 0.00 C ATOM 610 CD PRO A 46 -6.490 -7.292 2.138 1.00 0.00 C ATOM 0 HA PRO A 46 -6.035 -4.197 1.251 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.771 -5.075 1.722 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.910 -5.091 0.195 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.628 -7.393 1.783 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.667 -7.398 0.318 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.750 -7.798 3.068 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.821 -7.956 1.591 1.00 0.00 H new ATOM 618 N GLU A 47 -6.339 -2.833 3.255 1.00 0.00 N ATOM 619 CA GLU A 47 -6.668 -1.894 4.357 1.00 0.00 C ATOM 620 C GLU A 47 -8.215 -1.776 4.519 1.00 0.00 C ATOM 621 O GLU A 47 -8.863 -1.164 3.692 1.00 0.00 O ATOM 622 CB GLU A 47 -6.093 -0.528 3.988 1.00 0.00 C ATOM 623 CG GLU A 47 -6.537 0.492 5.026 1.00 0.00 C ATOM 624 CD GLU A 47 -7.891 1.078 4.622 1.00 0.00 C ATOM 625 OE1 GLU A 47 -8.006 1.435 3.462 1.00 0.00 O ATOM 626 OE2 GLU A 47 -8.738 1.135 5.496 1.00 0.00 O ATOM 0 H GLU A 47 -5.556 -2.552 2.665 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.248 -2.254 5.296 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.005 -0.576 3.948 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.435 -0.230 2.997 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.611 0.020 6.006 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.796 1.287 5.110 1.00 0.00 H new