USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=9 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 Set 1.1: A 26 ASN : amide:sc= -3.34! C(o=-2.6!,f=-13!) USER MOD Set 1.2: A 41 THR OG1 : rot 74:sc= 0.758 USER MOD Set 2.1: A 19 SER OG : rot 60:sc= 0.856! USER MOD Set 2.2: A 20 ASN :FLIP amide:sc= 0 F(o=-1,f=0.86) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.94 USER MOD Single : A 4 THR OG1 : rot 95:sc= -0.898! USER MOD Single : A 7 THR OG1 : rot 52:sc= 1.02 USER MOD Single : A 9 SER OG : rot 101:sc= 0.154 USER MOD Single : A 11 GLN : amide:sc= -2.55! C(o=-2.6!,f=-11!) USER MOD Single : A 12 ASN : amide:sc= -1.61 K(o=-1.6,f=-8.5!) USER MOD Single : A 24 GLN : amide:sc= -0.183 K(o=-0.18,f=-0.99) USER MOD Single : A 27 LYS NZ :NH3+ -148:sc= -2.82! (180deg=-3.77!) USER MOD Single : A 37 ASN : amide:sc= -6.34! C(o=-6.3!,f=-9.9!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.51 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -12.275 5.120 -4.458 1.00 0.00 N ATOM 20 CA VAL A 2 -11.130 5.674 -3.668 1.00 0.00 C ATOM 21 C VAL A 2 -10.970 4.895 -2.357 1.00 0.00 C ATOM 22 O VAL A 2 -11.786 4.060 -2.022 1.00 0.00 O ATOM 23 CB VAL A 2 -11.412 7.153 -3.345 1.00 0.00 C ATOM 24 CG1 VAL A 2 -10.210 7.761 -2.614 1.00 0.00 C ATOM 25 CG2 VAL A 2 -11.642 7.932 -4.647 1.00 0.00 C ATOM 0 HA VAL A 2 -10.214 5.584 -4.252 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.299 7.214 -2.714 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.413 8.808 -2.387 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.035 7.216 -1.686 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.326 7.692 -3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.841 8.978 -4.415 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.753 7.862 -5.274 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.495 7.509 -5.178 1.00 0.00 H new ATOM 35 N TYR A 3 -9.918 5.189 -1.645 1.00 0.00 N ATOM 36 CA TYR A 3 -9.675 4.485 -0.349 1.00 0.00 C ATOM 37 C TYR A 3 -9.056 5.452 0.660 1.00 0.00 C ATOM 38 O TYR A 3 -9.036 6.648 0.446 1.00 0.00 O ATOM 39 CB TYR A 3 -8.700 3.312 -0.584 1.00 0.00 C ATOM 40 CG TYR A 3 -9.489 2.048 -0.923 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.039 1.282 0.084 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.642 1.644 -2.232 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.732 0.129 -0.213 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.335 0.488 -2.530 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.886 -0.278 -1.521 1.00 0.00 C ATOM 46 OH TYR A 3 -11.579 -1.434 -1.817 1.00 0.00 O ATOM 0 H TYR A 3 -9.216 5.884 -1.901 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.623 4.113 0.040 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -8.014 3.553 -1.396 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.094 3.146 0.306 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.925 1.589 1.113 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.217 2.236 -3.029 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.158 -0.461 0.585 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.447 0.180 -3.559 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.591 -1.569 -2.788 1.00 0.00 H new ATOM 56 N THR A 4 -8.566 4.906 1.736 1.00 0.00 N ATOM 57 CA THR A 4 -7.892 5.747 2.756 1.00 0.00 C ATOM 58 C THR A 4 -6.392 5.520 2.625 1.00 0.00 C ATOM 59 O THR A 4 -5.963 4.795 1.757 1.00 0.00 O ATOM 60 CB THR A 4 -8.384 5.332 4.152 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.282 5.520 5.023 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.677 3.835 4.210 1.00 0.00 C ATOM 0 H THR A 4 -8.604 3.910 1.952 1.00 0.00 H new ATOM 0 HA THR A 4 -8.118 6.804 2.612 1.00 0.00 H new ATOM 0 HB THR A 4 -9.278 5.902 4.404 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.345 6.402 5.445 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.023 3.570 5.209 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.449 3.587 3.481 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.769 3.277 3.981 1.00 0.00 H new ATOM 70 N ASP A 5 -5.622 6.131 3.462 1.00 0.00 N ATOM 71 CA ASP A 5 -4.160 5.939 3.350 1.00 0.00 C ATOM 72 C ASP A 5 -3.688 4.792 4.229 1.00 0.00 C ATOM 73 O ASP A 5 -4.307 4.456 5.221 1.00 0.00 O ATOM 74 CB ASP A 5 -3.461 7.206 3.797 1.00 0.00 C ATOM 75 CG ASP A 5 -4.324 8.418 3.450 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.383 8.519 4.046 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.876 9.178 2.607 1.00 0.00 O ATOM 0 H ASP A 5 -5.933 6.749 4.212 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.923 5.707 2.312 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.278 7.173 4.871 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.489 7.288 3.311 1.00 0.00 H new ATOM 82 N CYS A 6 -2.598 4.221 3.836 1.00 0.00 N ATOM 83 CA CYS A 6 -2.000 3.140 4.620 1.00 0.00 C ATOM 84 C CYS A 6 -1.361 3.687 5.876 1.00 0.00 C ATOM 85 O CYS A 6 -1.231 4.884 6.041 1.00 0.00 O ATOM 86 CB CYS A 6 -0.881 2.542 3.783 1.00 0.00 C ATOM 87 SG CYS A 6 -0.893 2.855 2.011 1.00 0.00 S ATOM 0 H CYS A 6 -2.091 4.467 2.986 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.770 2.414 4.882 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.066 2.908 4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.893 1.462 3.932 1.00 0.00 H new ATOM 92 N THR A 7 -0.978 2.798 6.737 1.00 0.00 N ATOM 93 CA THR A 7 -0.267 3.241 7.968 1.00 0.00 C ATOM 94 C THR A 7 0.856 2.279 8.298 1.00 0.00 C ATOM 95 O THR A 7 1.494 2.383 9.322 1.00 0.00 O ATOM 96 CB THR A 7 -1.258 3.325 9.133 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.715 2.496 10.147 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.596 2.680 8.772 1.00 0.00 C ATOM 0 H THR A 7 -1.122 1.792 6.649 1.00 0.00 H new ATOM 0 HA THR A 7 0.164 4.228 7.798 1.00 0.00 H new ATOM 0 HB THR A 7 -1.410 4.368 9.410 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.218 2.747 10.310 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.277 2.756 9.620 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.027 3.193 7.913 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.439 1.630 8.526 1.00 0.00 H new ATOM 106 N GLU A 8 1.071 1.382 7.399 1.00 0.00 N ATOM 107 CA GLU A 8 2.157 0.365 7.571 1.00 0.00 C ATOM 108 C GLU A 8 2.463 -0.305 6.243 1.00 0.00 C ATOM 109 O GLU A 8 1.886 0.023 5.226 1.00 0.00 O ATOM 110 CB GLU A 8 1.698 -0.709 8.582 1.00 0.00 C ATOM 111 CG GLU A 8 2.327 -0.474 9.968 1.00 0.00 C ATOM 112 CD GLU A 8 3.572 -1.349 10.119 1.00 0.00 C ATOM 113 OE1 GLU A 8 4.548 -1.019 9.465 1.00 0.00 O ATOM 114 OE2 GLU A 8 3.478 -2.297 10.881 1.00 0.00 O ATOM 0 H GLU A 8 0.539 1.297 6.533 1.00 0.00 H new ATOM 0 HA GLU A 8 3.054 0.865 7.937 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.611 -0.693 8.665 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.975 -1.698 8.217 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.592 0.577 10.085 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.606 -0.710 10.751 1.00 0.00 H new ATOM 121 N SER A 9 3.371 -1.236 6.282 1.00 0.00 N ATOM 122 CA SER A 9 3.750 -1.930 5.056 1.00 0.00 C ATOM 123 C SER A 9 2.816 -3.098 4.800 1.00 0.00 C ATOM 124 O SER A 9 2.092 -3.528 5.676 1.00 0.00 O ATOM 125 CB SER A 9 5.156 -2.449 5.250 1.00 0.00 C ATOM 126 OG SER A 9 5.619 -1.780 6.415 1.00 0.00 O ATOM 0 H SER A 9 3.862 -1.538 7.124 1.00 0.00 H new ATOM 0 HA SER A 9 3.691 -1.252 4.205 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.166 -3.531 5.382 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.785 -2.227 4.388 1.00 0.00 H new ATOM 0 HG SER A 9 5.559 -2.384 7.185 1.00 0.00 H new ATOM 132 N GLY A 10 2.852 -3.586 3.606 1.00 0.00 N ATOM 133 CA GLY A 10 1.976 -4.742 3.267 1.00 0.00 C ATOM 134 C GLY A 10 0.560 -4.280 2.900 1.00 0.00 C ATOM 135 O GLY A 10 -0.106 -4.914 2.109 1.00 0.00 O ATOM 0 H GLY A 10 3.443 -3.244 2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.408 -5.296 2.433 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.929 -5.426 4.114 1.00 0.00 H new ATOM 139 N GLN A 11 0.125 -3.191 3.485 1.00 0.00 N ATOM 140 CA GLN A 11 -1.251 -2.687 3.163 1.00 0.00 C ATOM 141 C GLN A 11 -1.489 -2.751 1.648 1.00 0.00 C ATOM 142 O GLN A 11 -0.559 -2.953 0.891 1.00 0.00 O ATOM 143 CB GLN A 11 -1.376 -1.240 3.640 1.00 0.00 C ATOM 144 CG GLN A 11 -2.052 -1.209 5.014 1.00 0.00 C ATOM 145 CD GLN A 11 -1.182 -1.957 6.026 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.062 -2.331 5.743 1.00 0.00 O ATOM 147 NE2 GLN A 11 -1.659 -2.190 7.216 1.00 0.00 N ATOM 0 H GLN A 11 0.651 -2.636 4.160 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.993 -3.308 3.665 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.390 -0.779 3.698 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.958 -0.659 2.924 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.199 -0.178 5.336 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.039 -1.669 4.956 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.599 -1.878 7.459 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.092 -2.684 7.905 1.00 0.00 H new ATOM 156 N ASN A 12 -2.725 -2.567 1.225 1.00 0.00 N ATOM 157 CA ASN A 12 -3.003 -2.676 -0.245 1.00 0.00 C ATOM 158 C ASN A 12 -4.013 -1.666 -0.741 1.00 0.00 C ATOM 159 O ASN A 12 -3.673 -0.779 -1.494 1.00 0.00 O ATOM 160 CB ASN A 12 -3.523 -4.087 -0.544 1.00 0.00 C ATOM 161 CG ASN A 12 -2.367 -4.971 -1.014 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.256 -4.865 -0.533 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.587 -5.858 -1.946 1.00 0.00 N ATOM 0 H ASN A 12 -3.528 -2.353 1.816 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.067 -2.471 -0.765 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.981 -4.514 0.349 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.297 -4.045 -1.310 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.828 -6.459 -2.268 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.518 -5.950 -2.353 1.00 0.00 H new ATOM 170 N LEU A 13 -5.218 -1.826 -0.365 1.00 0.00 N ATOM 171 CA LEU A 13 -6.239 -0.902 -0.882 1.00 0.00 C ATOM 172 C LEU A 13 -6.132 0.440 -0.182 1.00 0.00 C ATOM 173 O LEU A 13 -7.117 1.002 0.251 1.00 0.00 O ATOM 174 CB LEU A 13 -7.625 -1.495 -0.653 1.00 0.00 C ATOM 175 CG LEU A 13 -7.819 -2.725 -1.575 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.079 -3.509 -1.144 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.991 -2.269 -3.040 1.00 0.00 C ATOM 0 H LEU A 13 -5.551 -2.548 0.274 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.079 -0.755 -1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.739 -1.788 0.391 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.391 -0.748 -0.860 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.939 -3.364 -1.493 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.211 -4.373 -1.796 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.963 -3.846 -0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.953 -2.862 -1.218 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.127 -3.142 -3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.864 -1.622 -3.119 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.104 -1.721 -3.357 1.00 0.00 H new ATOM 189 N CYS A 14 -4.919 0.926 -0.087 1.00 0.00 N ATOM 190 CA CYS A 14 -4.692 2.235 0.555 1.00 0.00 C ATOM 191 C CYS A 14 -3.977 3.150 -0.403 1.00 0.00 C ATOM 192 O CYS A 14 -4.025 2.961 -1.592 1.00 0.00 O ATOM 193 CB CYS A 14 -3.749 2.030 1.720 1.00 0.00 C ATOM 194 SG CYS A 14 -2.103 1.430 1.300 1.00 0.00 S ATOM 0 H CYS A 14 -4.079 0.462 -0.432 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.650 2.656 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.646 2.977 2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.206 1.324 2.413 1.00 0.00 H new ATOM 199 N LEU A 15 -3.316 4.121 0.156 1.00 0.00 N ATOM 200 CA LEU A 15 -2.494 5.032 -0.667 1.00 0.00 C ATOM 201 C LEU A 15 -1.065 4.865 -0.264 1.00 0.00 C ATOM 202 O LEU A 15 -0.664 5.275 0.808 1.00 0.00 O ATOM 203 CB LEU A 15 -2.937 6.453 -0.444 1.00 0.00 C ATOM 204 CG LEU A 15 -4.419 6.507 -0.738 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.932 7.896 -0.451 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.666 6.147 -2.201 1.00 0.00 C ATOM 0 H LEU A 15 -3.313 4.320 1.156 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.609 4.798 -1.725 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.736 6.763 0.582 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.390 7.134 -1.096 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.946 5.792 -0.106 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.001 7.940 -0.662 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.758 8.139 0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.408 8.615 -1.081 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.735 6.187 -2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.144 6.856 -2.843 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.295 5.141 -2.396 1.00 0.00 H new ATOM 218 N CYS A 16 -0.321 4.273 -1.134 1.00 0.00 N ATOM 219 CA CYS A 16 1.094 3.951 -0.776 1.00 0.00 C ATOM 220 C CYS A 16 2.059 4.819 -1.566 1.00 0.00 C ATOM 221 O CYS A 16 2.932 5.448 -1.001 1.00 0.00 O ATOM 222 CB CYS A 16 1.343 2.468 -1.057 1.00 0.00 C ATOM 223 SG CYS A 16 2.154 2.036 -2.600 1.00 0.00 S ATOM 0 H CYS A 16 -0.615 3.995 -2.071 1.00 0.00 H new ATOM 0 HA CYS A 16 1.261 4.156 0.281 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.942 2.068 -0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.382 1.955 -1.028 1.00 0.00 H new ATOM 228 N GLU A 17 1.891 4.846 -2.849 1.00 0.00 N ATOM 229 CA GLU A 17 2.774 5.714 -3.663 1.00 0.00 C ATOM 230 C GLU A 17 2.149 7.110 -3.763 1.00 0.00 C ATOM 231 O GLU A 17 1.586 7.476 -4.776 1.00 0.00 O ATOM 232 CB GLU A 17 2.916 5.111 -5.063 1.00 0.00 C ATOM 233 CG GLU A 17 4.079 5.790 -5.789 1.00 0.00 C ATOM 234 CD GLU A 17 5.401 5.273 -5.218 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.484 4.067 -5.054 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.253 6.112 -4.980 1.00 0.00 O ATOM 0 H GLU A 17 1.191 4.314 -3.366 1.00 0.00 H new ATOM 0 HA GLU A 17 3.757 5.788 -3.198 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.092 4.038 -4.993 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.992 5.246 -5.625 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.026 5.584 -6.858 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.016 6.872 -5.669 1.00 0.00 H new ATOM 243 N GLY A 18 2.245 7.855 -2.701 1.00 0.00 N ATOM 244 CA GLY A 18 1.635 9.210 -2.710 1.00 0.00 C ATOM 245 C GLY A 18 0.116 9.101 -2.572 1.00 0.00 C ATOM 246 O GLY A 18 -0.383 8.548 -1.612 1.00 0.00 O ATOM 0 H GLY A 18 2.714 7.588 -1.835 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.041 9.806 -1.892 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.888 9.726 -3.636 1.00 0.00 H new ATOM 250 N SER A 19 -0.588 9.632 -3.536 1.00 0.00 N ATOM 251 CA SER A 19 -2.065 9.577 -3.483 1.00 0.00 C ATOM 252 C SER A 19 -2.573 8.469 -4.352 1.00 0.00 C ATOM 253 O SER A 19 -3.758 8.216 -4.447 1.00 0.00 O ATOM 254 CB SER A 19 -2.603 10.882 -3.994 1.00 0.00 C ATOM 255 OG SER A 19 -3.442 10.513 -5.077 1.00 0.00 O ATOM 0 H SER A 19 -0.198 10.100 -4.354 1.00 0.00 H new ATOM 0 HA SER A 19 -2.388 9.399 -2.457 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.160 11.413 -3.222 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.800 11.543 -4.320 1.00 0.00 H new ATOM 0 HG SER A 19 -4.153 9.921 -4.753 1.00 0.00 H new ATOM 261 N ASN A 20 -1.663 7.840 -4.955 1.00 0.00 N ATOM 262 CA ASN A 20 -2.021 6.720 -5.873 1.00 0.00 C ATOM 263 C ASN A 20 -2.317 5.440 -5.083 1.00 0.00 C ATOM 264 O ASN A 20 -1.578 5.066 -4.165 1.00 0.00 O ATOM 265 CB ASN A 20 -0.855 6.461 -6.834 1.00 0.00 C ATOM 266 CG ASN A 20 -0.964 7.406 -8.035 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.528 8.574 -7.876 1.00 0.00 O flip ATOM 268 ND2 ASN A 20 -0.539 7.089 -9.128 1.00 0.00 N flip ATOM 0 H ASN A 20 -0.665 8.033 -4.871 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.915 7.000 -6.431 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.094 6.615 -6.321 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.870 5.424 -7.171 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.098 6.179 -9.259 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.624 7.733 -9.914 1.00 0.00 H new ATOM 275 N VAL A 21 -3.406 4.793 -5.435 1.00 0.00 N ATOM 276 CA VAL A 21 -3.731 3.528 -4.758 1.00 0.00 C ATOM 277 C VAL A 21 -2.759 2.473 -5.197 1.00 0.00 C ATOM 278 O VAL A 21 -2.375 2.413 -6.348 1.00 0.00 O ATOM 279 CB VAL A 21 -5.160 3.064 -5.107 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.234 1.521 -5.130 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.137 3.553 -4.049 1.00 0.00 C ATOM 0 H VAL A 21 -4.065 5.093 -6.153 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.668 3.687 -3.681 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.415 3.470 -6.086 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.249 1.209 -5.378 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.543 1.135 -5.879 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.963 1.129 -4.150 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.144 3.221 -4.303 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.855 3.147 -3.078 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.113 4.642 -4.007 1.00 0.00 H new ATOM 291 N CYS A 22 -2.380 1.662 -4.286 1.00 0.00 N ATOM 292 CA CYS A 22 -1.462 0.551 -4.665 1.00 0.00 C ATOM 293 C CYS A 22 -1.733 -0.648 -3.786 1.00 0.00 C ATOM 294 O CYS A 22 -1.615 -0.570 -2.581 1.00 0.00 O ATOM 295 CB CYS A 22 -0.033 1.020 -4.519 1.00 0.00 C ATOM 296 SG CYS A 22 0.934 1.181 -6.044 1.00 0.00 S ATOM 0 H CYS A 22 -2.651 1.703 -3.303 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.629 0.259 -5.702 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.043 1.989 -4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.487 0.326 -3.859 1.00 0.00 H new ATOM 301 N GLY A 23 -2.074 -1.753 -4.398 1.00 0.00 N ATOM 302 CA GLY A 23 -2.465 -2.908 -3.582 1.00 0.00 C ATOM 303 C GLY A 23 -2.946 -4.064 -4.446 1.00 0.00 C ATOM 304 O GLY A 23 -2.166 -4.835 -4.935 1.00 0.00 O ATOM 0 H GLY A 23 -2.095 -1.892 -5.408 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.617 -3.232 -2.978 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.255 -2.616 -2.891 1.00 0.00 H new ATOM 308 N GLN A 24 -4.238 -4.132 -4.621 1.00 0.00 N ATOM 309 CA GLN A 24 -4.841 -5.266 -5.384 1.00 0.00 C ATOM 310 C GLN A 24 -3.984 -5.647 -6.599 1.00 0.00 C ATOM 311 O GLN A 24 -3.607 -4.805 -7.389 1.00 0.00 O ATOM 312 CB GLN A 24 -6.243 -4.849 -5.840 1.00 0.00 C ATOM 313 CG GLN A 24 -6.975 -6.073 -6.410 1.00 0.00 C ATOM 314 CD GLN A 24 -7.612 -5.721 -7.760 1.00 0.00 C ATOM 315 OE1 GLN A 24 -7.064 -4.973 -8.547 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.769 -6.244 -8.065 1.00 0.00 N ATOM 0 H GLN A 24 -4.906 -3.448 -4.267 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.893 -6.142 -4.737 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.802 -4.434 -5.002 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.175 -4.067 -6.596 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.276 -6.900 -6.533 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.743 -6.406 -5.712 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.234 -6.872 -7.409 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.208 -6.024 -8.959 1.00 0.00 H new ATOM 325 N GLY A 25 -3.701 -6.924 -6.713 1.00 0.00 N ATOM 326 CA GLY A 25 -2.843 -7.399 -7.840 1.00 0.00 C ATOM 327 C GLY A 25 -1.376 -7.389 -7.404 1.00 0.00 C ATOM 328 O GLY A 25 -0.538 -8.043 -7.991 1.00 0.00 O ATOM 0 H GLY A 25 -4.026 -7.652 -6.077 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.138 -8.405 -8.137 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.979 -6.757 -8.710 1.00 0.00 H new ATOM 332 N ASN A 26 -1.116 -6.641 -6.375 1.00 0.00 N ATOM 333 CA ASN A 26 0.269 -6.534 -5.844 1.00 0.00 C ATOM 334 C ASN A 26 0.213 -6.126 -4.369 1.00 0.00 C ATOM 335 O ASN A 26 -0.810 -6.267 -3.732 1.00 0.00 O ATOM 336 CB ASN A 26 0.997 -5.466 -6.641 1.00 0.00 C ATOM 337 CG ASN A 26 1.285 -5.982 -8.059 1.00 0.00 C ATOM 338 OD1 ASN A 26 1.620 -7.129 -8.266 1.00 0.00 O ATOM 339 ND2 ASN A 26 1.143 -5.165 -9.067 1.00 0.00 N ATOM 0 H ASN A 26 -1.812 -6.091 -5.871 1.00 0.00 H new ATOM 0 HA ASN A 26 0.788 -7.488 -5.930 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.393 -4.560 -6.689 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.930 -5.201 -6.144 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.313 -5.493 -10.018 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.862 -4.198 -8.904 1.00 0.00 H new ATOM 346 N LYS A 27 1.309 -5.661 -3.836 1.00 0.00 N ATOM 347 CA LYS A 27 1.248 -5.176 -2.422 1.00 0.00 C ATOM 348 C LYS A 27 2.372 -4.176 -2.126 1.00 0.00 C ATOM 349 O LYS A 27 3.514 -4.395 -2.471 1.00 0.00 O ATOM 350 CB LYS A 27 1.303 -6.376 -1.453 1.00 0.00 C ATOM 351 CG LYS A 27 2.725 -6.971 -1.366 1.00 0.00 C ATOM 352 CD LYS A 27 3.370 -6.531 -0.043 1.00 0.00 C ATOM 353 CE LYS A 27 4.755 -7.167 0.101 1.00 0.00 C ATOM 354 NZ LYS A 27 4.911 -7.755 1.462 1.00 0.00 N ATOM 0 H LYS A 27 2.217 -5.595 -4.296 1.00 0.00 H new ATOM 0 HA LYS A 27 0.304 -4.652 -2.277 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.979 -6.059 -0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.606 -7.145 -1.785 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.682 -8.059 -1.421 1.00 0.00 H new ATOM 0 HG3 LYS A 27 3.327 -6.633 -2.209 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.455 -5.445 -0.014 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.737 -6.824 0.795 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.889 -7.941 -0.655 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.527 -6.417 -0.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 5.906 -7.688 1.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 4.314 -7.234 2.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.622 -8.754 1.444 1.00 0.00 H new ATOM 368 N CYS A 28 2.022 -3.076 -1.502 1.00 0.00 N ATOM 369 CA CYS A 28 3.075 -2.078 -1.191 1.00 0.00 C ATOM 370 C CYS A 28 3.755 -2.336 0.100 1.00 0.00 C ATOM 371 O CYS A 28 3.284 -3.036 0.975 1.00 0.00 O ATOM 372 CB CYS A 28 2.538 -0.650 -1.163 1.00 0.00 C ATOM 373 SG CYS A 28 3.473 0.597 -2.098 1.00 0.00 S ATOM 0 H CYS A 28 1.076 -2.836 -1.204 1.00 0.00 H new ATOM 0 HA CYS A 28 3.795 -2.184 -2.003 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.517 -0.664 -1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.487 -0.327 -0.123 1.00 0.00 H new ATOM 378 N ILE A 29 4.862 -1.735 0.157 1.00 0.00 N ATOM 379 CA ILE A 29 5.741 -1.842 1.359 1.00 0.00 C ATOM 380 C ILE A 29 6.256 -0.450 1.748 1.00 0.00 C ATOM 381 O ILE A 29 6.857 0.228 0.943 1.00 0.00 O ATOM 382 CB ILE A 29 6.916 -2.740 0.980 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.416 -4.159 0.692 1.00 0.00 C ATOM 384 CG2 ILE A 29 7.965 -2.784 2.086 1.00 0.00 C ATOM 385 CD1 ILE A 29 5.869 -4.838 1.974 1.00 0.00 C ATOM 0 H ILE A 29 5.233 -1.147 -0.589 1.00 0.00 H new ATOM 0 HA ILE A 29 5.194 -2.256 2.206 1.00 0.00 H new ATOM 0 HB ILE A 29 7.380 -2.323 0.087 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.633 -4.124 -0.065 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.230 -4.757 0.281 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.787 -3.432 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.344 -1.778 2.268 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.515 -3.173 2.999 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.523 -5.843 1.734 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.661 -4.896 2.721 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.039 -4.253 2.370 1.00 0.00 H new ATOM 397 N LEU A 30 6.017 -0.048 2.977 1.00 0.00 N ATOM 398 CA LEU A 30 6.491 1.313 3.398 1.00 0.00 C ATOM 399 C LEU A 30 7.988 1.304 3.655 1.00 0.00 C ATOM 400 O LEU A 30 8.477 0.568 4.489 1.00 0.00 O ATOM 401 CB LEU A 30 5.795 1.746 4.702 1.00 0.00 C ATOM 402 CG LEU A 30 4.289 1.964 4.493 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.714 2.598 5.749 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.005 2.909 3.322 1.00 0.00 C ATOM 0 H LEU A 30 5.527 -0.587 3.691 1.00 0.00 H new ATOM 0 HA LEU A 30 6.252 2.006 2.591 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.950 0.986 5.468 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.249 2.666 5.069 1.00 0.00 H new ATOM 0 HG LEU A 30 3.837 0.996 4.278 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.644 2.760 5.618 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.879 1.936 6.599 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.206 3.553 5.932 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.928 3.035 3.209 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.466 3.878 3.516 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.419 2.488 2.406 1.00 0.00 H new ATOM 490 N ASN A 37 8.113 4.402 0.217 1.00 0.00 N ATOM 491 CA ASN A 37 7.183 3.285 0.004 1.00 0.00 C ATOM 492 C ASN A 37 7.310 2.797 -1.441 1.00 0.00 C ATOM 493 O ASN A 37 7.659 3.562 -2.317 1.00 0.00 O ATOM 494 CB ASN A 37 5.782 3.826 0.228 1.00 0.00 C ATOM 495 CG ASN A 37 4.792 2.947 -0.483 1.00 0.00 C ATOM 496 OD1 ASN A 37 4.269 1.997 0.063 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.510 3.232 -1.701 1.00 0.00 N ATOM 0 HA ASN A 37 7.397 2.457 0.680 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.558 3.858 1.294 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.711 4.848 -0.143 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.843 2.659 -2.217 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.953 4.032 -2.153 1.00 0.00 H new ATOM 504 N GLN A 38 7.035 1.543 -1.668 1.00 0.00 N ATOM 505 CA GLN A 38 7.118 1.030 -3.054 1.00 0.00 C ATOM 506 C GLN A 38 6.062 -0.034 -3.294 1.00 0.00 C ATOM 507 O GLN A 38 5.764 -0.831 -2.427 1.00 0.00 O ATOM 508 CB GLN A 38 8.496 0.439 -3.311 1.00 0.00 C ATOM 509 CG GLN A 38 8.610 0.112 -4.805 1.00 0.00 C ATOM 510 CD GLN A 38 10.019 -0.393 -5.109 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.817 0.289 -5.720 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.365 -1.582 -4.702 1.00 0.00 N ATOM 0 H GLN A 38 6.760 0.862 -0.960 1.00 0.00 H new ATOM 0 HA GLN A 38 6.945 1.862 -3.737 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.273 1.145 -3.017 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.640 -0.461 -2.713 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.874 -0.643 -5.080 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.394 0.999 -5.400 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.699 -2.159 -4.188 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.302 -1.935 -4.897 1.00 0.00 H new ATOM 521 N CYS A 39 5.519 -0.023 -4.473 1.00 0.00 N ATOM 522 CA CYS A 39 4.453 -0.999 -4.798 1.00 0.00 C ATOM 523 C CYS A 39 5.036 -2.262 -5.401 1.00 0.00 C ATOM 524 O CYS A 39 5.248 -2.328 -6.597 1.00 0.00 O ATOM 525 CB CYS A 39 3.522 -0.366 -5.813 1.00 0.00 C ATOM 526 SG CYS A 39 2.856 1.271 -5.429 1.00 0.00 S ATOM 0 H CYS A 39 5.767 0.620 -5.225 1.00 0.00 H new ATOM 0 HA CYS A 39 3.924 -1.262 -3.882 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.055 -0.298 -6.762 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.682 -1.043 -5.967 1.00 0.00 H new ATOM 531 N VAL A 40 5.280 -3.246 -4.569 1.00 0.00 N ATOM 532 CA VAL A 40 5.842 -4.523 -5.117 1.00 0.00 C ATOM 533 C VAL A 40 4.810 -5.623 -5.158 1.00 0.00 C ATOM 534 O VAL A 40 4.018 -5.800 -4.262 1.00 0.00 O ATOM 535 CB VAL A 40 7.005 -4.980 -4.273 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.676 -4.751 -2.798 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.270 -6.471 -4.508 1.00 0.00 C ATOM 0 H VAL A 40 5.120 -3.225 -3.562 1.00 0.00 H new ATOM 0 HA VAL A 40 6.169 -4.318 -6.137 1.00 0.00 H new ATOM 0 HB VAL A 40 7.894 -4.412 -4.548 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.514 -5.080 -2.183 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.494 -3.690 -2.626 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.785 -5.320 -2.531 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.112 -6.792 -3.894 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.384 -7.045 -4.238 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.503 -6.638 -5.560 1.00 0.00 H new ATOM 547 N THR A 41 4.864 -6.331 -6.214 1.00 0.00 N ATOM 548 CA THR A 41 3.952 -7.476 -6.399 1.00 0.00 C ATOM 549 C THR A 41 4.115 -8.497 -5.277 1.00 0.00 C ATOM 550 O THR A 41 5.206 -8.739 -4.802 1.00 0.00 O ATOM 551 CB THR A 41 4.269 -8.144 -7.733 1.00 0.00 C ATOM 552 OG1 THR A 41 3.125 -8.929 -8.036 1.00 0.00 O ATOM 553 CG2 THR A 41 5.412 -9.153 -7.589 1.00 0.00 C ATOM 0 H THR A 41 5.514 -6.171 -6.984 1.00 0.00 H new ATOM 0 HA THR A 41 2.925 -7.111 -6.384 1.00 0.00 H new ATOM 0 HB THR A 41 4.530 -7.387 -8.472 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.390 -8.343 -8.312 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.615 -9.613 -8.556 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.307 -8.641 -7.235 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.128 -9.924 -6.873 1.00 0.00 H new ATOM 561 N GLY A 42 3.021 -9.079 -4.883 1.00 0.00 N ATOM 562 CA GLY A 42 3.079 -10.095 -3.799 1.00 0.00 C ATOM 563 C GLY A 42 1.707 -10.240 -3.145 1.00 0.00 C ATOM 564 O GLY A 42 0.693 -10.204 -3.816 1.00 0.00 O ATOM 0 H GLY A 42 2.092 -8.897 -5.262 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.401 -11.054 -4.205 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.817 -9.801 -3.053 1.00 0.00 H new ATOM 568 N GLU A 43 1.707 -10.403 -1.850 1.00 0.00 N ATOM 569 CA GLU A 43 0.414 -10.537 -1.119 1.00 0.00 C ATOM 570 C GLU A 43 0.394 -9.588 0.074 1.00 0.00 C ATOM 571 O GLU A 43 1.337 -9.528 0.838 1.00 0.00 O ATOM 572 CB GLU A 43 0.268 -11.979 -0.620 1.00 0.00 C ATOM 573 CG GLU A 43 -1.007 -12.596 -1.207 1.00 0.00 C ATOM 574 CD GLU A 43 -2.229 -11.892 -0.615 1.00 0.00 C ATOM 575 OE1 GLU A 43 -2.452 -12.098 0.567 1.00 0.00 O ATOM 576 OE2 GLU A 43 -2.872 -11.188 -1.377 1.00 0.00 O ATOM 0 H GLU A 43 2.543 -10.449 -1.268 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.409 -10.289 -1.789 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.138 -12.567 -0.914 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.225 -11.996 0.469 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.006 -12.497 -2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.044 -13.662 -0.985 1.00 0.00 H new ATOM 583 N GLY A 44 -0.680 -8.858 0.203 1.00 0.00 N ATOM 584 CA GLY A 44 -0.784 -7.894 1.333 1.00 0.00 C ATOM 585 C GLY A 44 -2.173 -7.953 1.955 1.00 0.00 C ATOM 586 O GLY A 44 -2.823 -8.977 1.935 1.00 0.00 O ATOM 0 H GLY A 44 -1.486 -8.887 -0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.031 -8.125 2.087 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.580 -6.884 0.978 1.00 0.00 H new ATOM 590 N THR A 45 -2.593 -6.849 2.502 1.00 0.00 N ATOM 591 CA THR A 45 -3.932 -6.810 3.132 1.00 0.00 C ATOM 592 C THR A 45 -4.567 -5.411 2.924 1.00 0.00 C ATOM 593 O THR A 45 -3.860 -4.432 2.797 1.00 0.00 O ATOM 594 CB THR A 45 -3.737 -7.103 4.622 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.714 -8.082 4.938 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.069 -5.901 5.517 1.00 0.00 C ATOM 0 H THR A 45 -2.066 -5.976 2.538 1.00 0.00 H new ATOM 0 HA THR A 45 -4.601 -7.546 2.687 1.00 0.00 H new ATOM 0 HB THR A 45 -2.699 -7.389 4.790 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.644 -8.320 5.886 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.911 -6.170 6.561 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.422 -5.064 5.257 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.110 -5.614 5.369 1.00 0.00 H new ATOM 604 N PRO A 46 -5.890 -5.342 2.896 1.00 0.00 N ATOM 605 CA PRO A 46 -6.579 -4.054 2.779 1.00 0.00 C ATOM 606 C PRO A 46 -6.146 -3.109 3.906 1.00 0.00 C ATOM 607 O PRO A 46 -5.212 -3.397 4.626 1.00 0.00 O ATOM 608 CB PRO A 46 -8.073 -4.388 2.922 1.00 0.00 C ATOM 609 CG PRO A 46 -8.191 -5.936 3.075 1.00 0.00 C ATOM 610 CD PRO A 46 -6.778 -6.514 2.985 1.00 0.00 C ATOM 0 HA PRO A 46 -6.352 -3.556 1.837 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.498 -3.883 3.789 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.629 -4.045 2.049 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.651 -6.193 4.029 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.826 -6.352 2.293 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.544 -7.121 3.860 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.670 -7.158 2.112 1.00 0.00 H new ATOM 618 N GLU A 47 -6.830 -1.998 4.023 1.00 0.00 N ATOM 619 CA GLU A 47 -6.511 -1.037 5.096 1.00 0.00 C ATOM 620 C GLU A 47 -7.620 -1.065 6.193 1.00 0.00 C ATOM 621 O GLU A 47 -8.667 -0.475 6.014 1.00 0.00 O ATOM 622 CB GLU A 47 -6.453 0.356 4.472 1.00 0.00 C ATOM 623 CG GLU A 47 -5.396 1.174 5.192 1.00 0.00 C ATOM 624 CD GLU A 47 -5.697 1.183 6.691 1.00 0.00 C ATOM 625 OE1 GLU A 47 -6.831 1.501 7.012 1.00 0.00 O ATOM 626 OE2 GLU A 47 -4.778 0.871 7.430 1.00 0.00 O ATOM 0 H GLU A 47 -7.599 -1.723 3.412 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.559 -1.297 5.559 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.216 0.284 3.411 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.425 0.844 4.549 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -4.407 0.752 5.011 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.383 2.193 4.806 1.00 0.00 H new