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 Set 1.1: A 26 ASN : amide:sc= -0.968 K(o=-0.86,f=-2.6!) USER MOD Set 1.2: A 41 THR OG1 : rot 56:sc= 0.107 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 88:sc= -0.725! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0871 USER MOD Single : A 11 GLN :FLIP amide:sc= -2.54 F(o=-6.6!,f=-2.5) USER MOD Single : A 12 ASN : amide:sc= -6.9! C(o=-6.9!,f=-9.1!) USER MOD Single : A 19 SER OG : rot 60:sc= 0.723! USER MOD Single : A 20 ASN :FLIP amide:sc= -0.101 F(o=-0.83,f=-0.1) USER MOD Single : A 24 GLN : amide:sc= -0.89 X(o=-0.89,f=-0.52) USER MOD Single : A 27 LYS NZ :NH3+ -162:sc= -0.821 (180deg=-1.4) USER MOD Single : A 37 ASN : amide:sc= -1.7! C(o=-1.7!,f=-2!) USER MOD Single : A 38 GLN : amide:sc= -0.0024 X(o=-0.0024,f=-0.011) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -11.971 5.015 -4.415 1.00 0.00 N ATOM 20 CA VAL A 2 -11.098 5.809 -3.507 1.00 0.00 C ATOM 21 C VAL A 2 -10.820 5.024 -2.229 1.00 0.00 C ATOM 22 O VAL A 2 -11.490 4.055 -1.930 1.00 0.00 O ATOM 23 CB VAL A 2 -11.809 7.120 -3.137 1.00 0.00 C ATOM 24 CG1 VAL A 2 -10.791 8.113 -2.558 1.00 0.00 C ATOM 25 CG2 VAL A 2 -12.445 7.732 -4.390 1.00 0.00 C ATOM 0 HA VAL A 2 -10.157 6.020 -4.016 1.00 0.00 H new ATOM 0 HB VAL A 2 -12.581 6.910 -2.397 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -11.297 9.042 -2.296 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -10.333 7.686 -1.666 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.019 8.317 -3.300 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.949 8.662 -4.125 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.670 7.937 -5.128 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.169 7.033 -4.809 1.00 0.00 H new ATOM 35 N TYR A 3 -9.836 5.461 -1.506 1.00 0.00 N ATOM 36 CA TYR A 3 -9.497 4.778 -0.232 1.00 0.00 C ATOM 37 C TYR A 3 -8.895 5.777 0.744 1.00 0.00 C ATOM 38 O TYR A 3 -8.918 6.969 0.506 1.00 0.00 O ATOM 39 CB TYR A 3 -8.474 3.673 -0.517 1.00 0.00 C ATOM 40 CG TYR A 3 -9.222 2.414 -0.962 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.804 1.580 -0.029 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.347 2.110 -2.302 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.503 0.459 -0.430 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.048 0.988 -2.704 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.631 0.155 -1.769 1.00 0.00 C ATOM 46 OH TYR A 3 -11.339 -0.962 -2.170 1.00 0.00 O ATOM 0 H TYR A 3 -9.250 6.262 -1.741 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.400 4.350 0.203 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.778 3.993 -1.293 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.883 3.466 0.375 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.712 1.806 1.023 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.894 2.753 -3.042 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.953 -0.185 0.311 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.140 0.761 -3.756 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.328 -1.022 -3.148 1.00 0.00 H new ATOM 56 N THR A 4 -8.370 5.266 1.817 1.00 0.00 N ATOM 57 CA THR A 4 -7.713 6.149 2.814 1.00 0.00 C ATOM 58 C THR A 4 -6.227 5.893 2.756 1.00 0.00 C ATOM 59 O THR A 4 -5.779 5.018 2.049 1.00 0.00 O ATOM 60 CB THR A 4 -8.246 5.870 4.234 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.217 6.311 5.105 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.395 4.369 4.542 1.00 0.00 C ATOM 0 H THR A 4 -8.367 4.272 2.048 1.00 0.00 H new ATOM 0 HA THR A 4 -7.930 7.192 2.581 1.00 0.00 H new ATOM 0 HB THR A 4 -9.218 6.352 4.340 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.341 7.263 5.302 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.774 4.242 5.556 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.092 3.920 3.835 1.00 0.00 H new ATOM 0 HG23 THR A 4 -7.424 3.881 4.453 1.00 0.00 H new ATOM 70 N ASP A 5 -5.485 6.641 3.482 1.00 0.00 N ATOM 71 CA ASP A 5 -4.035 6.445 3.418 1.00 0.00 C ATOM 72 C ASP A 5 -3.612 5.325 4.354 1.00 0.00 C ATOM 73 O ASP A 5 -4.243 5.073 5.361 1.00 0.00 O ATOM 74 CB ASP A 5 -3.354 7.721 3.847 1.00 0.00 C ATOM 75 CG ASP A 5 -4.273 8.912 3.563 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.356 9.265 2.398 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.839 9.401 4.527 1.00 0.00 O ATOM 0 H ASP A 5 -5.812 7.374 4.112 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.754 6.183 2.398 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.115 7.678 4.910 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.412 7.840 3.312 1.00 0.00 H new ATOM 82 N CYS A 6 -2.554 4.680 3.999 1.00 0.00 N ATOM 83 CA CYS A 6 -2.037 3.591 4.853 1.00 0.00 C ATOM 84 C CYS A 6 -1.310 4.125 6.060 1.00 0.00 C ATOM 85 O CYS A 6 -1.228 5.314 6.291 1.00 0.00 O ATOM 86 CB CYS A 6 -1.022 2.797 4.051 1.00 0.00 C ATOM 87 SG CYS A 6 -1.442 1.122 3.598 1.00 0.00 S ATOM 0 H CYS A 6 -2.019 4.859 3.149 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.886 2.989 5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.814 3.349 3.135 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.094 2.766 4.622 1.00 0.00 H new ATOM 92 N THR A 7 -0.791 3.206 6.790 1.00 0.00 N ATOM 93 CA THR A 7 0.006 3.560 7.989 1.00 0.00 C ATOM 94 C THR A 7 0.947 2.417 8.335 1.00 0.00 C ATOM 95 O THR A 7 1.486 2.350 9.421 1.00 0.00 O ATOM 96 CB THR A 7 -0.938 3.840 9.165 1.00 0.00 C ATOM 97 OG1 THR A 7 -2.010 2.925 8.999 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.585 5.227 9.054 1.00 0.00 C ATOM 0 H THR A 7 -0.881 2.206 6.612 1.00 0.00 H new ATOM 0 HA THR A 7 0.596 4.453 7.784 1.00 0.00 H new ATOM 0 HB THR A 7 -0.387 3.765 10.103 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.659 3.046 9.724 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.247 5.389 9.905 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.808 5.991 9.048 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.160 5.287 8.130 1.00 0.00 H new ATOM 106 N GLU A 8 1.116 1.546 7.394 1.00 0.00 N ATOM 107 CA GLU A 8 2.025 0.392 7.605 1.00 0.00 C ATOM 108 C GLU A 8 2.404 -0.269 6.286 1.00 0.00 C ATOM 109 O GLU A 8 1.891 0.071 5.238 1.00 0.00 O ATOM 110 CB GLU A 8 1.334 -0.638 8.507 1.00 0.00 C ATOM 111 CG GLU A 8 2.092 -0.751 9.831 1.00 0.00 C ATOM 112 CD GLU A 8 1.588 -1.975 10.601 1.00 0.00 C ATOM 113 OE1 GLU A 8 0.741 -2.655 10.042 1.00 0.00 O ATOM 114 OE2 GLU A 8 2.082 -2.164 11.700 1.00 0.00 O ATOM 0 H GLU A 8 0.663 1.580 6.481 1.00 0.00 H new ATOM 0 HA GLU A 8 2.937 0.759 8.075 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.302 -0.340 8.692 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.302 -1.608 8.011 1.00 0.00 H new ATOM 0 HG2 GLU A 8 3.162 -0.840 9.644 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.946 0.151 10.425 1.00 0.00 H new ATOM 121 N SER A 9 3.294 -1.220 6.380 1.00 0.00 N ATOM 122 CA SER A 9 3.777 -1.913 5.180 1.00 0.00 C ATOM 123 C SER A 9 2.896 -3.108 4.843 1.00 0.00 C ATOM 124 O SER A 9 2.042 -3.500 5.615 1.00 0.00 O ATOM 125 CB SER A 9 5.177 -2.411 5.501 1.00 0.00 C ATOM 126 OG SER A 9 5.531 -1.706 6.682 1.00 0.00 O ATOM 0 H SER A 9 3.705 -1.542 7.256 1.00 0.00 H new ATOM 0 HA SER A 9 3.763 -1.236 4.326 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.190 -3.489 5.661 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.871 -2.201 4.688 1.00 0.00 H new ATOM 0 HG SER A 9 6.431 -1.971 6.964 1.00 0.00 H new ATOM 132 N GLY A 10 3.126 -3.656 3.693 1.00 0.00 N ATOM 133 CA GLY A 10 2.349 -4.876 3.281 1.00 0.00 C ATOM 134 C GLY A 10 0.894 -4.544 2.902 1.00 0.00 C ATOM 135 O GLY A 10 0.321 -5.184 2.044 1.00 0.00 O ATOM 0 H GLY A 10 3.811 -3.325 3.014 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.844 -5.349 2.433 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.353 -5.599 4.097 1.00 0.00 H new ATOM 139 N GLN A 11 0.320 -3.569 3.558 1.00 0.00 N ATOM 140 CA GLN A 11 -1.102 -3.198 3.239 1.00 0.00 C ATOM 141 C GLN A 11 -1.263 -2.968 1.728 1.00 0.00 C ATOM 142 O GLN A 11 -0.344 -3.208 0.985 1.00 0.00 O ATOM 143 CB GLN A 11 -1.438 -1.930 3.995 1.00 0.00 C ATOM 144 CG GLN A 11 -1.869 -2.286 5.416 1.00 0.00 C ATOM 145 CD GLN A 11 -1.808 -1.032 6.290 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.652 -0.463 6.497 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -2.808 -0.560 6.789 1.00 0.00 N flip ATOM 0 H GLN A 11 0.763 -3.017 4.292 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.775 -4.003 3.534 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.572 -1.269 4.021 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.236 -1.390 3.485 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.881 -2.691 5.411 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.218 -3.059 5.823 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.714 -1.001 6.630 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.743 0.278 7.367 1.00 0.00 H new ATOM 156 N ASN A 12 -2.423 -2.507 1.280 1.00 0.00 N ATOM 157 CA ASN A 12 -2.553 -2.311 -0.204 1.00 0.00 C ATOM 158 C ASN A 12 -3.651 -1.341 -0.641 1.00 0.00 C ATOM 159 O ASN A 12 -3.385 -0.429 -1.395 1.00 0.00 O ATOM 160 CB ASN A 12 -2.803 -3.668 -0.846 1.00 0.00 C ATOM 161 CG ASN A 12 -1.495 -4.175 -1.451 1.00 0.00 C ATOM 162 OD1 ASN A 12 -0.664 -4.739 -0.770 1.00 0.00 O ATOM 163 ND2 ASN A 12 -1.277 -3.997 -2.725 1.00 0.00 N ATOM 0 H ASN A 12 -3.239 -2.271 1.845 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.619 -1.856 -0.533 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.174 -4.374 -0.103 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.569 -3.585 -1.617 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.410 -4.332 -3.146 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.973 -3.523 -3.300 1.00 0.00 H new ATOM 170 N LEU A 13 -4.838 -1.529 -0.178 1.00 0.00 N ATOM 171 CA LEU A 13 -5.947 -0.648 -0.666 1.00 0.00 C ATOM 172 C LEU A 13 -5.871 0.718 -0.013 1.00 0.00 C ATOM 173 O LEU A 13 -6.870 1.304 0.354 1.00 0.00 O ATOM 174 CB LEU A 13 -7.299 -1.289 -0.333 1.00 0.00 C ATOM 175 CG LEU A 13 -7.546 -2.478 -1.272 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.820 -3.211 -0.839 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.726 -1.981 -2.716 1.00 0.00 C ATOM 0 H LEU A 13 -5.102 -2.238 0.506 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.846 -0.531 -1.745 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.310 -1.623 0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.098 -0.555 -0.440 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.690 -3.151 -1.223 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.998 -4.056 -1.504 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.703 -3.572 0.183 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.667 -2.527 -0.887 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.901 -2.832 -3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.579 -1.304 -2.764 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.826 -1.454 -3.034 1.00 0.00 H new ATOM 189 N CYS A 14 -4.675 1.185 0.113 1.00 0.00 N ATOM 190 CA CYS A 14 -4.435 2.510 0.689 1.00 0.00 C ATOM 191 C CYS A 14 -3.627 3.328 -0.290 1.00 0.00 C ATOM 192 O CYS A 14 -3.597 3.028 -1.461 1.00 0.00 O ATOM 193 CB CYS A 14 -3.599 2.298 1.924 1.00 0.00 C ATOM 194 SG CYS A 14 -2.108 1.311 1.723 1.00 0.00 S ATOM 0 H CYS A 14 -3.832 0.685 -0.169 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.372 3.020 0.913 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.312 3.275 2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.223 1.823 2.681 1.00 0.00 H new ATOM 199 N LEU A 15 -2.968 4.331 0.215 1.00 0.00 N ATOM 200 CA LEU A 15 -2.120 5.171 -0.667 1.00 0.00 C ATOM 201 C LEU A 15 -0.660 4.946 -0.372 1.00 0.00 C ATOM 202 O LEU A 15 -0.177 5.237 0.705 1.00 0.00 O ATOM 203 CB LEU A 15 -2.486 6.615 -0.465 1.00 0.00 C ATOM 204 CG LEU A 15 -3.899 6.784 -0.995 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.626 7.820 -0.167 1.00 0.00 C ATOM 206 CD2 LEU A 15 -3.847 7.209 -2.465 1.00 0.00 C ATOM 0 H LEU A 15 -2.981 4.604 1.198 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.294 4.895 -1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.433 6.884 0.590 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.793 7.268 -0.995 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.436 5.838 -0.924 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.641 7.942 -0.546 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.664 7.494 0.872 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.098 8.772 -0.229 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.861 7.330 -2.845 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.312 8.155 -2.552 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.331 6.445 -3.047 1.00 0.00 H new ATOM 218 N CYS A 16 0.011 4.432 -1.353 1.00 0.00 N ATOM 219 CA CYS A 16 1.450 4.114 -1.177 1.00 0.00 C ATOM 220 C CYS A 16 2.319 5.035 -2.033 1.00 0.00 C ATOM 221 O CYS A 16 3.031 5.877 -1.521 1.00 0.00 O ATOM 222 CB CYS A 16 1.653 2.678 -1.640 1.00 0.00 C ATOM 223 SG CYS A 16 2.004 1.417 -0.406 1.00 0.00 S ATOM 0 H CYS A 16 -0.373 4.217 -2.273 1.00 0.00 H new ATOM 0 HA CYS A 16 1.734 4.248 -0.133 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.755 2.374 -2.178 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.472 2.675 -2.359 1.00 0.00 H new ATOM 228 N GLU A 17 2.240 4.856 -3.324 1.00 0.00 N ATOM 229 CA GLU A 17 3.062 5.700 -4.235 1.00 0.00 C ATOM 230 C GLU A 17 2.414 7.071 -4.419 1.00 0.00 C ATOM 231 O GLU A 17 1.498 7.230 -5.203 1.00 0.00 O ATOM 232 CB GLU A 17 3.167 5.004 -5.595 1.00 0.00 C ATOM 233 CG GLU A 17 4.578 4.429 -5.764 1.00 0.00 C ATOM 234 CD GLU A 17 4.689 3.752 -7.133 1.00 0.00 C ATOM 235 OE1 GLU A 17 4.249 2.618 -7.215 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.209 4.410 -8.021 1.00 0.00 O ATOM 0 H GLU A 17 1.646 4.166 -3.784 1.00 0.00 H new ATOM 0 HA GLU A 17 4.053 5.835 -3.802 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.427 4.207 -5.666 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.952 5.712 -6.396 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.319 5.223 -5.677 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.787 3.710 -4.972 1.00 0.00 H new ATOM 243 N GLY A 18 2.902 8.033 -3.692 1.00 0.00 N ATOM 244 CA GLY A 18 2.327 9.398 -3.807 1.00 0.00 C ATOM 245 C GLY A 18 0.840 9.385 -3.440 1.00 0.00 C ATOM 246 O GLY A 18 0.481 9.137 -2.305 1.00 0.00 O ATOM 0 H GLY A 18 3.669 7.935 -3.027 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.864 10.082 -3.150 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.454 9.768 -4.824 1.00 0.00 H new ATOM 250 N SER A 19 0.011 9.650 -4.417 1.00 0.00 N ATOM 251 CA SER A 19 -1.450 9.675 -4.175 1.00 0.00 C ATOM 252 C SER A 19 -2.097 8.527 -4.880 1.00 0.00 C ATOM 253 O SER A 19 -3.299 8.363 -4.889 1.00 0.00 O ATOM 254 CB SER A 19 -1.986 10.965 -4.733 1.00 0.00 C ATOM 255 OG SER A 19 -2.954 10.565 -5.693 1.00 0.00 O ATOM 0 H SER A 19 0.292 9.851 -5.377 1.00 0.00 H new ATOM 0 HA SER A 19 -1.659 9.598 -3.108 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.433 11.580 -3.952 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.195 11.558 -5.191 1.00 0.00 H new ATOM 0 HG SER A 19 -3.649 10.032 -5.254 1.00 0.00 H new ATOM 261 N ASN A 20 -1.274 7.766 -5.446 1.00 0.00 N ATOM 262 CA ASN A 20 -1.756 6.574 -6.189 1.00 0.00 C ATOM 263 C ASN A 20 -2.102 5.449 -5.216 1.00 0.00 C ATOM 264 O ASN A 20 -1.315 5.100 -4.339 1.00 0.00 O ATOM 265 CB ASN A 20 -0.656 6.099 -7.138 1.00 0.00 C ATOM 266 CG ASN A 20 -0.278 7.239 -8.088 1.00 0.00 C ATOM 267 OD1 ASN A 20 0.440 8.230 -7.634 1.00 0.00 O flip ATOM 268 ND2 ASN A 20 -0.633 7.238 -9.251 1.00 0.00 N flip ATOM 0 H ASN A 20 -0.262 7.896 -5.443 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.649 6.841 -6.753 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.217 5.780 -6.569 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.999 5.235 -7.707 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -1.194 6.467 -9.612 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.370 8.008 -9.865 1.00 0.00 H new ATOM 275 N VAL A 21 -3.280 4.908 -5.372 1.00 0.00 N ATOM 276 CA VAL A 21 -3.687 3.818 -4.476 1.00 0.00 C ATOM 277 C VAL A 21 -3.043 2.526 -4.898 1.00 0.00 C ATOM 278 O VAL A 21 -2.869 2.265 -6.072 1.00 0.00 O ATOM 279 CB VAL A 21 -5.224 3.648 -4.502 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.612 2.153 -4.585 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.827 4.199 -3.213 1.00 0.00 C ATOM 0 H VAL A 21 -3.965 5.179 -6.078 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.366 4.070 -3.465 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.600 4.183 -5.374 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.698 2.059 -4.602 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.196 1.719 -5.494 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.216 1.626 -3.717 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.910 4.077 -3.237 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.419 3.657 -2.360 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.583 5.257 -3.121 1.00 0.00 H new ATOM 291 N CYS A 22 -2.705 1.747 -3.932 1.00 0.00 N ATOM 292 CA CYS A 22 -2.199 0.383 -4.253 1.00 0.00 C ATOM 293 C CYS A 22 -3.335 -0.611 -4.288 1.00 0.00 C ATOM 294 O CYS A 22 -4.280 -0.536 -3.533 1.00 0.00 O ATOM 295 CB CYS A 22 -1.086 -0.035 -3.311 1.00 0.00 C ATOM 296 SG CYS A 22 0.441 -0.638 -4.096 1.00 0.00 S ATOM 0 H CYS A 22 -2.752 1.981 -2.940 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.760 0.406 -5.250 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.834 0.816 -2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.467 -0.818 -2.655 1.00 0.00 H new ATOM 301 N GLY A 23 -3.198 -1.528 -5.192 1.00 0.00 N ATOM 302 CA GLY A 23 -4.241 -2.490 -5.434 1.00 0.00 C ATOM 303 C GLY A 23 -3.730 -3.826 -5.033 1.00 0.00 C ATOM 304 O GLY A 23 -2.815 -4.359 -5.615 1.00 0.00 O ATOM 0 H GLY A 23 -2.372 -1.636 -5.781 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.134 -2.236 -4.864 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.524 -2.490 -6.487 1.00 0.00 H new ATOM 308 N GLN A 24 -4.296 -4.268 -4.005 1.00 0.00 N ATOM 309 CA GLN A 24 -3.966 -5.628 -3.421 1.00 0.00 C ATOM 310 C GLN A 24 -3.685 -6.711 -4.459 1.00 0.00 C ATOM 311 O GLN A 24 -3.320 -7.818 -4.117 1.00 0.00 O ATOM 312 CB GLN A 24 -5.097 -6.078 -2.525 1.00 0.00 C ATOM 313 CG GLN A 24 -6.330 -6.256 -3.378 1.00 0.00 C ATOM 314 CD GLN A 24 -6.572 -7.747 -3.658 1.00 0.00 C ATOM 315 OE1 GLN A 24 -6.863 -8.138 -4.771 1.00 0.00 O ATOM 316 NE2 GLN A 24 -6.464 -8.610 -2.682 1.00 0.00 N ATOM 0 H GLN A 24 -5.011 -3.755 -3.489 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.040 -5.497 -2.861 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -4.840 -7.014 -2.028 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.279 -5.341 -1.743 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.196 -5.829 -2.872 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.212 -5.717 -4.318 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.220 -8.291 -1.744 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.624 -9.602 -2.858 1.00 0.00 H new ATOM 325 N GLY A 25 -3.856 -6.388 -5.668 1.00 0.00 N ATOM 326 CA GLY A 25 -3.460 -7.340 -6.735 1.00 0.00 C ATOM 327 C GLY A 25 -1.934 -7.406 -6.720 1.00 0.00 C ATOM 328 O GLY A 25 -1.317 -8.230 -7.365 1.00 0.00 O ATOM 0 H GLY A 25 -4.254 -5.506 -5.990 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.892 -8.325 -6.555 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.823 -7.005 -7.707 1.00 0.00 H new ATOM 332 N ASN A 26 -1.377 -6.500 -5.953 1.00 0.00 N ATOM 333 CA ASN A 26 0.096 -6.429 -5.777 1.00 0.00 C ATOM 334 C ASN A 26 0.388 -6.231 -4.283 1.00 0.00 C ATOM 335 O ASN A 26 -0.495 -6.395 -3.463 1.00 0.00 O ATOM 336 CB ASN A 26 0.646 -5.247 -6.580 1.00 0.00 C ATOM 337 CG ASN A 26 0.887 -5.670 -8.037 1.00 0.00 C ATOM 338 OD1 ASN A 26 0.706 -6.815 -8.402 1.00 0.00 O ATOM 339 ND2 ASN A 26 1.293 -4.776 -8.898 1.00 0.00 N ATOM 0 H ASN A 26 -1.899 -5.794 -5.433 1.00 0.00 H new ATOM 0 HA ASN A 26 0.571 -7.344 -6.131 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.057 -4.415 -6.546 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.577 -4.896 -6.135 1.00 0.00 H new ATOM 0 HD21 ASN A 26 1.456 -5.041 -9.869 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.447 -3.813 -8.599 1.00 0.00 H new ATOM 346 N LYS A 27 1.604 -5.892 -3.956 1.00 0.00 N ATOM 347 CA LYS A 27 1.951 -5.678 -2.509 1.00 0.00 C ATOM 348 C LYS A 27 2.511 -4.289 -2.287 1.00 0.00 C ATOM 349 O LYS A 27 2.849 -3.591 -3.224 1.00 0.00 O ATOM 350 CB LYS A 27 3.028 -6.679 -2.102 1.00 0.00 C ATOM 351 CG LYS A 27 2.700 -7.269 -0.729 1.00 0.00 C ATOM 352 CD LYS A 27 3.958 -7.969 -0.181 1.00 0.00 C ATOM 353 CE LYS A 27 4.662 -7.087 0.871 1.00 0.00 C ATOM 354 NZ LYS A 27 4.156 -7.412 2.234 1.00 0.00 N ATOM 0 H LYS A 27 2.370 -5.753 -4.615 1.00 0.00 H new ATOM 0 HA LYS A 27 1.043 -5.806 -1.919 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.095 -7.476 -2.843 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.001 -6.188 -2.073 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.377 -6.483 -0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.877 -7.979 -0.809 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.683 -8.925 0.265 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.645 -8.185 -0.999 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.740 -7.246 0.827 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.486 -6.034 0.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.390 -6.636 2.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.124 -7.536 2.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.600 -8.291 2.569 1.00 0.00 H new ATOM 368 N CYS A 28 2.590 -3.915 -1.044 1.00 0.00 N ATOM 369 CA CYS A 28 3.215 -2.618 -0.714 1.00 0.00 C ATOM 370 C CYS A 28 4.109 -2.770 0.446 1.00 0.00 C ATOM 371 O CYS A 28 3.947 -3.631 1.273 1.00 0.00 O ATOM 372 CB CYS A 28 2.204 -1.593 -0.313 1.00 0.00 C ATOM 373 SG CYS A 28 1.830 -0.284 -1.472 1.00 0.00 S ATOM 0 H CYS A 28 2.249 -4.453 -0.247 1.00 0.00 H new ATOM 0 HA CYS A 28 3.746 -2.300 -1.611 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.274 -2.113 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.546 -1.131 0.613 1.00 0.00 H new ATOM 378 N ILE A 29 5.009 -1.918 0.481 1.00 0.00 N ATOM 379 CA ILE A 29 5.959 -1.887 1.618 1.00 0.00 C ATOM 380 C ILE A 29 6.346 -0.440 1.921 1.00 0.00 C ATOM 381 O ILE A 29 6.755 0.290 1.040 1.00 0.00 O ATOM 382 CB ILE A 29 7.206 -2.681 1.254 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.896 -4.200 1.185 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.308 -2.429 2.288 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.431 -4.747 2.554 1.00 0.00 C ATOM 0 H ILE A 29 5.163 -1.205 -0.232 1.00 0.00 H new ATOM 0 HA ILE A 29 5.490 -2.327 2.498 1.00 0.00 H new ATOM 0 HB ILE A 29 7.544 -2.350 0.272 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.123 -4.381 0.438 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.786 -4.739 0.860 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.196 -3.001 2.020 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.552 -1.367 2.308 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.960 -2.740 3.273 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.223 -5.813 2.468 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.215 -4.589 3.294 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.527 -4.225 2.866 1.00 0.00 H new ATOM 397 N LEU A 30 6.208 -0.047 3.160 1.00 0.00 N ATOM 398 CA LEU A 30 6.573 1.356 3.505 1.00 0.00 C ATOM 399 C LEU A 30 8.085 1.497 3.629 1.00 0.00 C ATOM 400 O LEU A 30 8.737 0.695 4.267 1.00 0.00 O ATOM 401 CB LEU A 30 5.946 1.766 4.856 1.00 0.00 C ATOM 402 CG LEU A 30 4.418 1.964 4.758 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.935 2.646 6.034 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.024 2.845 3.561 1.00 0.00 C ATOM 0 H LEU A 30 5.867 -0.622 3.931 1.00 0.00 H new ATOM 0 HA LEU A 30 6.197 1.998 2.708 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.164 1.001 5.602 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.408 2.690 5.203 1.00 0.00 H new ATOM 0 HG LEU A 30 3.960 0.984 4.624 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.856 2.794 5.982 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.174 2.020 6.894 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.429 3.612 6.140 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.940 2.956 3.532 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.487 3.826 3.664 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.365 2.378 2.637 1.00 0.00 H new ATOM 490 N ASN A 37 7.932 5.091 0.612 1.00 0.00 N ATOM 491 CA ASN A 37 6.893 4.070 0.386 1.00 0.00 C ATOM 492 C ASN A 37 7.179 3.305 -0.900 1.00 0.00 C ATOM 493 O ASN A 37 7.986 3.724 -1.708 1.00 0.00 O ATOM 494 CB ASN A 37 5.550 4.764 0.232 1.00 0.00 C ATOM 495 CG ASN A 37 5.689 6.242 0.577 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.521 6.947 0.042 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.887 6.750 1.460 1.00 0.00 N ATOM 0 HA ASN A 37 6.884 3.380 1.230 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.188 4.652 -0.790 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.812 4.297 0.884 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.956 7.738 1.703 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.187 6.161 1.912 1.00 0.00 H new ATOM 504 N GLN A 38 6.518 2.196 -1.072 1.00 0.00 N ATOM 505 CA GLN A 38 6.696 1.442 -2.324 1.00 0.00 C ATOM 506 C GLN A 38 5.490 0.556 -2.588 1.00 0.00 C ATOM 507 O GLN A 38 4.808 0.134 -1.673 1.00 0.00 O ATOM 508 CB GLN A 38 7.949 0.577 -2.241 1.00 0.00 C ATOM 509 CG GLN A 38 8.039 -0.269 -3.513 1.00 0.00 C ATOM 510 CD GLN A 38 9.441 -0.872 -3.630 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.421 -0.169 -3.791 1.00 0.00 O ATOM 512 NE2 GLN A 38 9.582 -2.167 -3.552 1.00 0.00 N ATOM 0 H GLN A 38 5.868 1.788 -0.400 1.00 0.00 H new ATOM 0 HA GLN A 38 6.800 2.156 -3.141 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.835 1.203 -2.139 1.00 0.00 H new ATOM 0 HB3 GLN A 38 7.909 -0.065 -1.361 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.292 -1.062 -3.488 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.822 0.346 -4.387 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.764 -2.762 -3.417 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.510 -2.584 -3.626 1.00 0.00 H new ATOM 521 N CYS A 39 5.259 0.296 -3.839 1.00 0.00 N ATOM 522 CA CYS A 39 4.107 -0.555 -4.229 1.00 0.00 C ATOM 523 C CYS A 39 4.598 -1.716 -5.095 1.00 0.00 C ATOM 524 O CYS A 39 4.629 -1.606 -6.308 1.00 0.00 O ATOM 525 CB CYS A 39 3.144 0.305 -5.043 1.00 0.00 C ATOM 526 SG CYS A 39 1.666 0.956 -4.221 1.00 0.00 S ATOM 0 H CYS A 39 5.824 0.639 -4.616 1.00 0.00 H new ATOM 0 HA CYS A 39 3.613 -0.955 -3.343 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.706 1.152 -5.436 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.816 -0.284 -5.899 1.00 0.00 H new ATOM 531 N VAL A 40 4.989 -2.801 -4.464 1.00 0.00 N ATOM 532 CA VAL A 40 5.497 -3.966 -5.282 1.00 0.00 C ATOM 533 C VAL A 40 4.569 -5.155 -5.244 1.00 0.00 C ATOM 534 O VAL A 40 3.931 -5.435 -4.263 1.00 0.00 O ATOM 535 CB VAL A 40 6.846 -4.407 -4.768 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.775 -4.548 -3.250 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.224 -5.757 -5.389 1.00 0.00 C ATOM 0 H VAL A 40 4.982 -2.935 -3.453 1.00 0.00 H new ATOM 0 HA VAL A 40 5.562 -3.615 -6.312 1.00 0.00 H new ATOM 0 HB VAL A 40 7.600 -3.667 -5.039 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.745 -4.866 -2.868 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.508 -3.588 -2.808 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.021 -5.290 -2.988 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.199 -6.070 -5.014 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.476 -6.503 -5.121 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.267 -5.659 -6.474 1.00 0.00 H new ATOM 547 N THR A 41 4.558 -5.827 -6.339 1.00 0.00 N ATOM 548 CA THR A 41 3.723 -7.053 -6.492 1.00 0.00 C ATOM 549 C THR A 41 3.805 -7.961 -5.262 1.00 0.00 C ATOM 550 O THR A 41 4.715 -7.859 -4.463 1.00 0.00 O ATOM 551 CB THR A 41 4.214 -7.828 -7.716 1.00 0.00 C ATOM 552 OG1 THR A 41 3.173 -8.746 -8.011 1.00 0.00 O ATOM 553 CG2 THR A 41 5.425 -8.701 -7.372 1.00 0.00 C ATOM 0 H THR A 41 5.104 -5.581 -7.165 1.00 0.00 H new ATOM 0 HA THR A 41 2.684 -6.744 -6.610 1.00 0.00 H new ATOM 0 HB THR A 41 4.472 -7.133 -8.515 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.333 -8.258 -8.139 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.750 -9.239 -8.262 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.238 -8.070 -7.012 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.150 -9.416 -6.597 1.00 0.00 H new ATOM 561 N GLY A 42 2.836 -8.839 -5.153 1.00 0.00 N ATOM 562 CA GLY A 42 2.790 -9.786 -3.994 1.00 0.00 C ATOM 563 C GLY A 42 1.476 -9.588 -3.222 1.00 0.00 C ATOM 564 O GLY A 42 0.989 -8.484 -3.098 1.00 0.00 O ATOM 0 H GLY A 42 2.071 -8.940 -5.821 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.865 -10.814 -4.348 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.641 -9.613 -3.335 1.00 0.00 H new ATOM 568 N GLU A 43 0.926 -10.661 -2.727 1.00 0.00 N ATOM 569 CA GLU A 43 -0.375 -10.545 -2.004 1.00 0.00 C ATOM 570 C GLU A 43 -0.158 -10.162 -0.535 1.00 0.00 C ATOM 571 O GLU A 43 0.656 -10.749 0.150 1.00 0.00 O ATOM 572 CB GLU A 43 -1.099 -11.892 -2.077 1.00 0.00 C ATOM 573 CG GLU A 43 -2.032 -11.890 -3.289 1.00 0.00 C ATOM 574 CD GLU A 43 -2.561 -13.306 -3.526 1.00 0.00 C ATOM 575 OE1 GLU A 43 -2.273 -14.140 -2.683 1.00 0.00 O ATOM 576 OE2 GLU A 43 -3.224 -13.475 -4.536 1.00 0.00 O ATOM 0 H GLU A 43 1.313 -11.603 -2.789 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.971 -9.763 -2.474 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.376 -12.704 -2.159 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.669 -12.063 -1.164 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.862 -11.203 -3.122 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.499 -11.537 -4.172 1.00 0.00 H new ATOM 583 N GLY A 44 -0.903 -9.177 -0.090 1.00 0.00 N ATOM 584 CA GLY A 44 -0.783 -8.728 1.332 1.00 0.00 C ATOM 585 C GLY A 44 -2.176 -8.608 1.966 1.00 0.00 C ATOM 586 O GLY A 44 -3.114 -9.240 1.522 1.00 0.00 O ATOM 0 H GLY A 44 -1.587 -8.667 -0.649 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.178 -9.438 1.896 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.271 -7.767 1.376 1.00 0.00 H new ATOM 590 N THR A 45 -2.280 -7.796 2.993 1.00 0.00 N ATOM 591 CA THR A 45 -3.601 -7.631 3.668 1.00 0.00 C ATOM 592 C THR A 45 -4.269 -6.289 3.233 1.00 0.00 C ATOM 593 O THR A 45 -3.653 -5.257 3.320 1.00 0.00 O ATOM 594 CB THR A 45 -3.357 -7.598 5.171 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.649 -7.607 5.756 1.00 0.00 O ATOM 596 CG2 THR A 45 -2.732 -6.272 5.607 1.00 0.00 C ATOM 0 H THR A 45 -1.515 -7.248 3.387 1.00 0.00 H new ATOM 0 HA THR A 45 -4.261 -8.455 3.395 1.00 0.00 H new ATOM 0 HB THR A 45 -2.705 -8.424 5.456 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.566 -7.589 6.732 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.571 -6.283 6.685 1.00 0.00 H new ATOM 0 HG22 THR A 45 -1.777 -6.135 5.099 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.401 -5.452 5.348 1.00 0.00 H new ATOM 604 N PRO A 46 -5.523 -6.321 2.772 1.00 0.00 N ATOM 605 CA PRO A 46 -6.208 -5.080 2.379 1.00 0.00 C ATOM 606 C PRO A 46 -6.410 -4.163 3.589 1.00 0.00 C ATOM 607 O PRO A 46 -7.133 -4.504 4.503 1.00 0.00 O ATOM 608 CB PRO A 46 -7.575 -5.533 1.838 1.00 0.00 C ATOM 609 CG PRO A 46 -7.674 -7.071 2.053 1.00 0.00 C ATOM 610 CD PRO A 46 -6.328 -7.547 2.610 1.00 0.00 C ATOM 0 HA PRO A 46 -5.630 -4.519 1.645 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.383 -5.020 2.359 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.670 -5.286 0.781 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.481 -7.310 2.745 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.900 -7.575 1.114 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.456 -8.063 3.561 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.845 -8.248 1.929 1.00 0.00 H new ATOM 618 N GLU A 47 -5.762 -3.014 3.562 1.00 0.00 N ATOM 619 CA GLU A 47 -5.888 -2.047 4.706 1.00 0.00 C ATOM 620 C GLU A 47 -7.332 -2.070 5.290 1.00 0.00 C ATOM 621 O GLU A 47 -8.215 -1.436 4.748 1.00 0.00 O ATOM 622 CB GLU A 47 -5.580 -0.625 4.184 1.00 0.00 C ATOM 623 CG GLU A 47 -5.488 0.333 5.372 1.00 0.00 C ATOM 624 CD GLU A 47 -6.313 1.587 5.076 1.00 0.00 C ATOM 625 OE1 GLU A 47 -5.731 2.496 4.511 1.00 0.00 O ATOM 626 OE2 GLU A 47 -7.480 1.562 5.431 1.00 0.00 O ATOM 0 H GLU A 47 -5.156 -2.707 2.801 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.189 -2.331 5.492 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.644 -0.624 3.626 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.361 -0.299 3.497 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.856 -0.153 6.275 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.448 0.603 5.556 1.00 0.00 H new