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 Single : A 3 TYR OH : rot 180:sc= -0.254 USER MOD Single : A 4 THR OG1 : rot 119:sc= 1.24 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.164 USER MOD Single : A 11 GLN : amide:sc= -0.816 K(o=-0.82,f=-5.6!) USER MOD Single : A 12 ASN :FLIP amide:sc= -5.13 F(o=-6.4!,f=-5.1) USER MOD Single : A 19 SER OG : rot 57:sc= 0.863 USER MOD Single : A 20 ASN : amide:sc= -0.119 X(o=-0.12,f=-0.00082) USER MOD Single : A 24 GLN : amide:sc= -0.493 X(o=-0.49,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.562 X(o=-0.56,f=-0.95) USER MOD Single : A 27 LYS NZ :NH3+ 177:sc= -2.44! (180deg=-2.5!) USER MOD Single : A 37 ASN : amide:sc= -1.41! C(o=-1.4!,f=-1.5!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.0132 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.708 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -12.575 5.319 -4.131 1.00 0.00 N ATOM 20 CA VAL A 2 -11.247 5.720 -3.624 1.00 0.00 C ATOM 21 C VAL A 2 -11.034 5.134 -2.229 1.00 0.00 C ATOM 22 O VAL A 2 -11.984 4.796 -1.551 1.00 0.00 O ATOM 23 CB VAL A 2 -11.192 7.241 -3.554 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.742 7.707 -3.700 1.00 0.00 C ATOM 25 CG2 VAL A 2 -12.027 7.828 -4.695 1.00 0.00 C ATOM 0 HA VAL A 2 -10.466 5.350 -4.288 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.588 7.576 -2.595 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.703 8.795 -3.650 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.141 7.285 -2.894 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.348 7.374 -4.660 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.991 8.916 -4.650 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.625 7.491 -5.651 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.060 7.495 -4.598 1.00 0.00 H new ATOM 35 N TYR A 3 -9.794 5.033 -1.832 1.00 0.00 N ATOM 36 CA TYR A 3 -9.489 4.435 -0.493 1.00 0.00 C ATOM 37 C TYR A 3 -8.792 5.451 0.408 1.00 0.00 C ATOM 38 O TYR A 3 -8.688 6.616 0.079 1.00 0.00 O ATOM 39 CB TYR A 3 -8.560 3.224 -0.686 1.00 0.00 C ATOM 40 CG TYR A 3 -9.362 2.035 -1.244 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.392 1.471 -0.513 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.059 1.505 -2.483 1.00 0.00 C ATOM 43 CE1 TYR A 3 -11.107 0.403 -1.020 1.00 0.00 C ATOM 44 CE2 TYR A 3 -9.775 0.441 -2.986 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.802 -0.119 -2.260 1.00 0.00 C ATOM 46 OH TYR A 3 -11.516 -1.185 -2.766 1.00 0.00 O ATOM 0 H TYR A 3 -8.982 5.335 -2.370 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.425 4.132 -0.024 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.750 3.481 -1.369 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.101 2.951 0.264 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.639 1.868 0.461 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.253 1.929 -3.063 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.911 -0.027 -0.441 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.528 0.042 -3.959 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.167 -1.422 -3.651 1.00 0.00 H new ATOM 56 N THR A 4 -8.328 4.974 1.534 1.00 0.00 N ATOM 57 CA THR A 4 -7.614 5.868 2.486 1.00 0.00 C ATOM 58 C THR A 4 -6.126 5.556 2.431 1.00 0.00 C ATOM 59 O THR A 4 -5.711 4.705 1.682 1.00 0.00 O ATOM 60 CB THR A 4 -8.148 5.613 3.897 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.224 4.200 4.016 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.585 6.099 4.026 1.00 0.00 C ATOM 0 H THR A 4 -8.414 4.003 1.833 1.00 0.00 H new ATOM 0 HA THR A 4 -7.775 6.913 2.221 1.00 0.00 H new ATOM 0 HB THR A 4 -7.515 6.110 4.632 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.638 3.901 4.743 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.944 5.908 5.037 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.627 7.169 3.822 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.214 5.569 3.311 1.00 0.00 H new ATOM 70 N ASP A 5 -5.346 6.245 3.205 1.00 0.00 N ATOM 71 CA ASP A 5 -3.898 5.974 3.168 1.00 0.00 C ATOM 72 C ASP A 5 -3.512 4.922 4.191 1.00 0.00 C ATOM 73 O ASP A 5 -4.122 4.798 5.233 1.00 0.00 O ATOM 74 CB ASP A 5 -3.164 7.256 3.485 1.00 0.00 C ATOM 75 CG ASP A 5 -4.063 8.452 3.163 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.789 8.841 4.064 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.974 8.909 2.037 1.00 0.00 O ATOM 0 H ASP A 5 -5.646 6.974 3.852 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.634 5.604 2.177 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.880 7.274 4.537 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.243 7.313 2.905 1.00 0.00 H new ATOM 82 N CYS A 6 -2.496 4.186 3.864 1.00 0.00 N ATOM 83 CA CYS A 6 -2.007 3.163 4.780 1.00 0.00 C ATOM 84 C CYS A 6 -1.264 3.785 5.938 1.00 0.00 C ATOM 85 O CYS A 6 -1.101 4.986 6.024 1.00 0.00 O ATOM 86 CB CYS A 6 -0.991 2.308 4.038 1.00 0.00 C ATOM 87 SG CYS A 6 -0.843 2.496 2.255 1.00 0.00 S ATOM 0 H CYS A 6 -1.984 4.260 2.985 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.862 2.591 5.142 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.012 2.505 4.474 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.226 1.263 4.242 1.00 0.00 H new ATOM 92 N THR A 7 -0.832 2.937 6.802 1.00 0.00 N ATOM 93 CA THR A 7 0.005 3.402 7.940 1.00 0.00 C ATOM 94 C THR A 7 0.974 2.305 8.320 1.00 0.00 C ATOM 95 O THR A 7 1.507 2.279 9.408 1.00 0.00 O ATOM 96 CB THR A 7 -0.882 3.757 9.136 1.00 0.00 C ATOM 97 OG1 THR A 7 -1.882 2.751 9.166 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.639 5.065 8.897 1.00 0.00 C ATOM 0 H THR A 7 -1.017 1.934 6.779 1.00 0.00 H new ATOM 0 HA THR A 7 0.559 4.293 7.644 1.00 0.00 H new ATOM 0 HB THR A 7 -0.273 3.842 10.036 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.490 2.917 9.916 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.260 5.290 9.764 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.926 5.875 8.742 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.271 4.964 8.015 1.00 0.00 H new ATOM 106 N GLU A 8 1.186 1.437 7.387 1.00 0.00 N ATOM 107 CA GLU A 8 2.104 0.291 7.622 1.00 0.00 C ATOM 108 C GLU A 8 2.562 -0.304 6.301 1.00 0.00 C ATOM 109 O GLU A 8 2.072 0.056 5.249 1.00 0.00 O ATOM 110 CB GLU A 8 1.353 -0.783 8.416 1.00 0.00 C ATOM 111 CG GLU A 8 1.853 -0.798 9.858 1.00 0.00 C ATOM 112 CD GLU A 8 1.104 -1.881 10.638 1.00 0.00 C ATOM 113 OE1 GLU A 8 1.302 -3.034 10.289 1.00 0.00 O ATOM 114 OE2 GLU A 8 0.375 -1.494 11.535 1.00 0.00 O ATOM 0 H GLU A 8 0.761 1.467 6.460 1.00 0.00 H new ATOM 0 HA GLU A 8 2.977 0.640 8.174 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.282 -0.583 8.394 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.504 -1.760 7.958 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.925 -0.992 9.882 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.694 0.176 10.321 1.00 0.00 H new ATOM 121 N SER A 9 3.497 -1.208 6.384 1.00 0.00 N ATOM 122 CA SER A 9 4.001 -1.843 5.167 1.00 0.00 C ATOM 123 C SER A 9 2.944 -2.777 4.606 1.00 0.00 C ATOM 124 O SER A 9 1.840 -2.844 5.121 1.00 0.00 O ATOM 125 CB SER A 9 5.236 -2.635 5.543 1.00 0.00 C ATOM 126 OG SER A 9 5.580 -2.152 6.833 1.00 0.00 O ATOM 0 H SER A 9 3.927 -1.526 7.253 1.00 0.00 H new ATOM 0 HA SER A 9 4.241 -1.095 4.411 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.033 -3.706 5.560 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.044 -2.475 4.829 1.00 0.00 H new ATOM 0 HG SER A 9 6.379 -2.620 7.155 1.00 0.00 H new ATOM 132 N GLY A 10 3.307 -3.453 3.554 1.00 0.00 N ATOM 133 CA GLY A 10 2.361 -4.414 2.901 1.00 0.00 C ATOM 134 C GLY A 10 0.845 -4.411 2.845 1.00 0.00 C ATOM 135 O GLY A 10 0.230 -5.364 2.410 1.00 0.00 O ATOM 0 H GLY A 10 4.223 -3.385 3.111 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.673 -4.436 1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.616 -5.383 3.331 1.00 0.00 H new ATOM 139 N GLN A 11 0.271 -3.330 3.289 1.00 0.00 N ATOM 140 CA GLN A 11 -1.214 -3.211 3.196 1.00 0.00 C ATOM 141 C GLN A 11 -1.591 -3.285 1.725 1.00 0.00 C ATOM 142 O GLN A 11 -0.777 -3.691 0.915 1.00 0.00 O ATOM 143 CB GLN A 11 -1.655 -1.866 3.792 1.00 0.00 C ATOM 144 CG GLN A 11 -2.569 -2.114 5.004 1.00 0.00 C ATOM 145 CD GLN A 11 -1.742 -2.694 6.156 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.914 -3.561 5.966 1.00 0.00 O ATOM 147 NE2 GLN A 11 -1.936 -2.239 7.366 1.00 0.00 N ATOM 0 H GLN A 11 0.754 -2.534 3.706 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.706 -4.011 3.749 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.782 -1.287 4.094 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.182 -1.279 3.040 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.041 -1.182 5.314 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.370 -2.802 4.734 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.630 -1.510 7.532 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.393 -2.612 8.144 1.00 0.00 H new ATOM 156 N ASN A 12 -2.793 -2.910 1.380 1.00 0.00 N ATOM 157 CA ASN A 12 -3.146 -2.994 -0.066 1.00 0.00 C ATOM 158 C ASN A 12 -4.129 -1.951 -0.523 1.00 0.00 C ATOM 159 O ASN A 12 -3.782 -1.074 -1.277 1.00 0.00 O ATOM 160 CB ASN A 12 -3.715 -4.386 -0.357 1.00 0.00 C ATOM 161 CG ASN A 12 -2.678 -5.211 -1.126 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.091 -6.113 -1.973 1.00 0.00 O flip ATOM 163 ND2 ASN A 12 -1.486 -5.042 -0.962 1.00 0.00 N flip ATOM 0 H ASN A 12 -3.519 -2.563 2.007 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.227 -2.808 -0.621 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.975 -4.887 0.576 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.632 -4.301 -0.939 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.157 -4.338 -0.301 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.814 -5.604 -1.485 1.00 0.00 H new ATOM 170 N LEU A 13 -5.318 -2.063 -0.112 1.00 0.00 N ATOM 171 CA LEU A 13 -6.310 -1.120 -0.622 1.00 0.00 C ATOM 172 C LEU A 13 -6.147 0.245 0.042 1.00 0.00 C ATOM 173 O LEU A 13 -7.101 0.840 0.497 1.00 0.00 O ATOM 174 CB LEU A 13 -7.706 -1.691 -0.377 1.00 0.00 C ATOM 175 CG LEU A 13 -7.849 -2.982 -1.202 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.771 -3.961 -0.476 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.451 -2.648 -2.568 1.00 0.00 C ATOM 0 H LEU A 13 -5.658 -2.759 0.552 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.165 -0.978 -1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.851 -1.899 0.683 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.469 -0.968 -0.667 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.866 -3.435 -1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.869 -4.873 -1.064 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.350 -4.202 0.500 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.753 -3.507 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.553 -3.561 -3.154 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.432 -2.193 -2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.798 -1.951 -3.093 1.00 0.00 H new ATOM 189 N CYS A 14 -4.910 0.705 0.084 1.00 0.00 N ATOM 190 CA CYS A 14 -4.629 2.040 0.644 1.00 0.00 C ATOM 191 C CYS A 14 -3.880 2.865 -0.385 1.00 0.00 C ATOM 192 O CYS A 14 -3.958 2.603 -1.565 1.00 0.00 O ATOM 193 CB CYS A 14 -3.711 1.878 1.841 1.00 0.00 C ATOM 194 SG CYS A 14 -2.109 1.130 1.530 1.00 0.00 S ATOM 0 H CYS A 14 -4.092 0.197 -0.252 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.566 2.523 0.922 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.548 2.862 2.281 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.229 1.277 2.588 1.00 0.00 H new ATOM 199 N LEU A 15 -3.166 3.842 0.096 1.00 0.00 N ATOM 200 CA LEU A 15 -2.322 4.665 -0.813 1.00 0.00 C ATOM 201 C LEU A 15 -0.878 4.466 -0.454 1.00 0.00 C ATOM 202 O LEU A 15 -0.493 4.634 0.685 1.00 0.00 O ATOM 203 CB LEU A 15 -2.698 6.119 -0.673 1.00 0.00 C ATOM 204 CG LEU A 15 -4.157 6.259 -1.063 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.792 7.351 -0.235 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.231 6.609 -2.528 1.00 0.00 C ATOM 0 H LEU A 15 -3.130 4.107 1.080 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.482 4.359 -1.847 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.542 6.457 0.351 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.070 6.739 -1.313 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.690 5.325 -0.883 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.841 7.455 -0.513 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.720 7.095 0.822 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.274 8.293 -0.416 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.275 6.713 -2.825 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.708 7.549 -2.704 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.764 5.818 -3.115 1.00 0.00 H new ATOM 218 N CYS A 16 -0.098 4.127 -1.433 1.00 0.00 N ATOM 219 CA CYS A 16 1.324 3.792 -1.125 1.00 0.00 C ATOM 220 C CYS A 16 2.270 4.323 -2.204 1.00 0.00 C ATOM 221 O CYS A 16 3.381 3.858 -2.352 1.00 0.00 O ATOM 222 CB CYS A 16 1.421 2.261 -0.976 1.00 0.00 C ATOM 223 SG CYS A 16 2.526 1.331 -2.057 1.00 0.00 S ATOM 0 H CYS A 16 -0.369 4.066 -2.415 1.00 0.00 H new ATOM 0 HA CYS A 16 1.633 4.273 -0.197 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.717 2.051 0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.418 1.856 -1.108 1.00 0.00 H new ATOM 228 N GLU A 17 1.806 5.305 -2.922 1.00 0.00 N ATOM 229 CA GLU A 17 2.681 5.950 -3.938 1.00 0.00 C ATOM 230 C GLU A 17 2.166 7.360 -4.220 1.00 0.00 C ATOM 231 O GLU A 17 1.526 7.601 -5.225 1.00 0.00 O ATOM 232 CB GLU A 17 2.662 5.129 -5.231 1.00 0.00 C ATOM 233 CG GLU A 17 3.827 5.566 -6.138 1.00 0.00 C ATOM 234 CD GLU A 17 3.276 5.991 -7.499 1.00 0.00 C ATOM 235 OE1 GLU A 17 2.752 5.118 -8.169 1.00 0.00 O ATOM 236 OE2 GLU A 17 3.411 7.168 -7.793 1.00 0.00 O ATOM 0 H GLU A 17 0.863 5.688 -2.850 1.00 0.00 H new ATOM 0 HA GLU A 17 3.703 6.000 -3.561 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.746 4.067 -5.000 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.713 5.269 -5.748 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.370 6.392 -5.679 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.536 4.747 -6.259 1.00 0.00 H new ATOM 243 N GLY A 18 2.451 8.263 -3.323 1.00 0.00 N ATOM 244 CA GLY A 18 1.956 9.652 -3.504 1.00 0.00 C ATOM 245 C GLY A 18 0.470 9.727 -3.140 1.00 0.00 C ATOM 246 O GLY A 18 0.115 10.002 -2.012 1.00 0.00 O ATOM 0 H GLY A 18 3.001 8.099 -2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.528 10.336 -2.877 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.103 9.968 -4.537 1.00 0.00 H new ATOM 250 N SER A 19 -0.364 9.479 -4.110 1.00 0.00 N ATOM 251 CA SER A 19 -1.823 9.518 -3.856 1.00 0.00 C ATOM 252 C SER A 19 -2.519 8.481 -4.695 1.00 0.00 C ATOM 253 O SER A 19 -3.729 8.446 -4.821 1.00 0.00 O ATOM 254 CB SER A 19 -2.299 10.889 -4.228 1.00 0.00 C ATOM 255 OG SER A 19 -3.302 10.682 -5.208 1.00 0.00 O ATOM 0 H SER A 19 -0.095 9.251 -5.067 1.00 0.00 H new ATOM 0 HA SER A 19 -2.042 9.304 -2.810 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.698 11.416 -3.361 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.483 11.496 -4.622 1.00 0.00 H new ATOM 0 HG SER A 19 -4.003 10.104 -4.841 1.00 0.00 H new ATOM 261 N ASN A 20 -1.727 7.667 -5.236 1.00 0.00 N ATOM 262 CA ASN A 20 -2.252 6.551 -6.066 1.00 0.00 C ATOM 263 C ASN A 20 -2.373 5.274 -5.225 1.00 0.00 C ATOM 264 O ASN A 20 -1.508 4.960 -4.403 1.00 0.00 O ATOM 265 CB ASN A 20 -1.316 6.317 -7.241 1.00 0.00 C ATOM 266 CG ASN A 20 -1.953 6.904 -8.506 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.999 6.274 -9.544 1.00 0.00 O ATOM 268 ND2 ASN A 20 -2.462 8.108 -8.457 1.00 0.00 N ATOM 0 H ASN A 20 -0.711 7.704 -5.154 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.243 6.813 -6.438 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.350 6.786 -7.053 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.133 5.250 -7.371 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -2.894 8.513 -9.287 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -2.426 8.642 -7.589 1.00 0.00 H new ATOM 275 N VAL A 21 -3.458 4.570 -5.428 1.00 0.00 N ATOM 276 CA VAL A 21 -3.686 3.340 -4.647 1.00 0.00 C ATOM 277 C VAL A 21 -2.767 2.234 -5.098 1.00 0.00 C ATOM 278 O VAL A 21 -2.446 2.116 -6.264 1.00 0.00 O ATOM 279 CB VAL A 21 -5.152 2.898 -4.808 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.263 1.359 -4.844 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.981 3.405 -3.625 1.00 0.00 C ATOM 0 H VAL A 21 -4.188 4.802 -6.102 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.475 3.550 -3.598 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.524 3.314 -5.745 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.308 1.072 -4.958 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.687 0.972 -5.684 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.873 0.944 -3.915 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.017 3.089 -3.745 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.581 2.994 -2.698 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.936 4.493 -3.589 1.00 0.00 H new ATOM 291 N CYS A 22 -2.361 1.442 -4.160 1.00 0.00 N ATOM 292 CA CYS A 22 -1.494 0.275 -4.527 1.00 0.00 C ATOM 293 C CYS A 22 -1.832 -0.903 -3.638 1.00 0.00 C ATOM 294 O CYS A 22 -1.791 -0.785 -2.432 1.00 0.00 O ATOM 295 CB CYS A 22 -0.025 0.622 -4.325 1.00 0.00 C ATOM 296 SG CYS A 22 0.856 1.458 -5.663 1.00 0.00 S ATOM 0 H CYS A 22 -2.580 1.538 -3.168 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.671 0.027 -5.574 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.048 1.250 -3.437 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.507 -0.304 -4.106 1.00 0.00 H new ATOM 301 N GLY A 23 -2.137 -2.033 -4.223 1.00 0.00 N ATOM 302 CA GLY A 23 -2.509 -3.167 -3.355 1.00 0.00 C ATOM 303 C GLY A 23 -2.946 -4.388 -4.141 1.00 0.00 C ATOM 304 O GLY A 23 -2.147 -5.225 -4.482 1.00 0.00 O ATOM 0 H GLY A 23 -2.143 -2.208 -5.228 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.660 -3.431 -2.725 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.316 -2.860 -2.690 1.00 0.00 H new ATOM 308 N GLN A 24 -4.218 -4.471 -4.391 1.00 0.00 N ATOM 309 CA GLN A 24 -4.745 -5.662 -5.087 1.00 0.00 C ATOM 310 C GLN A 24 -3.926 -5.975 -6.326 1.00 0.00 C ATOM 311 O GLN A 24 -3.729 -5.135 -7.181 1.00 0.00 O ATOM 312 CB GLN A 24 -6.208 -5.417 -5.467 1.00 0.00 C ATOM 313 CG GLN A 24 -6.834 -6.741 -5.907 1.00 0.00 C ATOM 314 CD GLN A 24 -8.294 -6.511 -6.298 1.00 0.00 C ATOM 315 OE1 GLN A 24 -9.169 -7.284 -5.961 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.600 -5.463 -7.010 1.00 0.00 N ATOM 0 H GLN A 24 -4.912 -3.765 -4.143 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.678 -6.520 -4.418 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.754 -5.006 -4.618 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.271 -4.684 -6.272 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.281 -7.154 -6.751 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.774 -7.470 -5.099 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -7.870 -4.810 -7.296 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.569 -5.296 -7.281 1.00 0.00 H new ATOM 325 N GLY A 25 -3.468 -7.191 -6.390 1.00 0.00 N ATOM 326 CA GLY A 25 -2.627 -7.597 -7.538 1.00 0.00 C ATOM 327 C GLY A 25 -1.157 -7.428 -7.174 1.00 0.00 C ATOM 328 O GLY A 25 -0.306 -8.133 -7.680 1.00 0.00 O ATOM 0 H GLY A 25 -3.641 -7.918 -5.696 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.830 -8.635 -7.803 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.868 -6.992 -8.412 1.00 0.00 H new ATOM 332 N ASN A 26 -0.893 -6.485 -6.301 1.00 0.00 N ATOM 333 CA ASN A 26 0.488 -6.230 -5.889 1.00 0.00 C ATOM 334 C ASN A 26 0.596 -6.135 -4.356 1.00 0.00 C ATOM 335 O ASN A 26 -0.329 -6.461 -3.640 1.00 0.00 O ATOM 336 CB ASN A 26 0.869 -4.899 -6.481 1.00 0.00 C ATOM 337 CG ASN A 26 -0.300 -4.357 -7.303 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.048 -3.510 -6.857 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.491 -4.816 -8.510 1.00 0.00 N ATOM 0 H ASN A 26 -1.593 -5.886 -5.863 1.00 0.00 H new ATOM 0 HA ASN A 26 1.138 -7.038 -6.225 1.00 0.00 H new ATOM 0 HB2 ASN A 26 1.128 -4.197 -5.689 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.752 -5.008 -7.111 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.265 -4.463 -9.073 1.00 0.00 H new ATOM 0 HD22 ASN A 26 0.134 -5.527 -8.890 1.00 0.00 H new ATOM 346 N LYS A 27 1.738 -5.688 -3.892 1.00 0.00 N ATOM 347 CA LYS A 27 1.936 -5.512 -2.421 1.00 0.00 C ATOM 348 C LYS A 27 2.778 -4.251 -2.191 1.00 0.00 C ATOM 349 O LYS A 27 3.438 -3.790 -3.098 1.00 0.00 O ATOM 350 CB LYS A 27 2.679 -6.748 -1.882 1.00 0.00 C ATOM 351 CG LYS A 27 2.702 -6.727 -0.349 1.00 0.00 C ATOM 352 CD LYS A 27 4.161 -6.838 0.123 1.00 0.00 C ATOM 353 CE LYS A 27 4.223 -6.818 1.657 1.00 0.00 C ATOM 354 NZ LYS A 27 2.969 -7.361 2.250 1.00 0.00 N ATOM 0 H LYS A 27 2.541 -5.438 -4.469 1.00 0.00 H new ATOM 0 HA LYS A 27 0.981 -5.408 -1.907 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.190 -7.657 -2.233 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.698 -6.765 -2.268 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.253 -5.806 0.023 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.112 -7.553 0.049 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.604 -7.759 -0.254 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.746 -6.013 -0.283 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.075 -7.407 1.998 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.381 -5.797 2.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.056 -7.384 3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.168 -6.754 1.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.806 -8.325 1.895 1.00 0.00 H new ATOM 368 N CYS A 28 2.723 -3.695 -1.006 1.00 0.00 N ATOM 369 CA CYS A 28 3.556 -2.483 -0.744 1.00 0.00 C ATOM 370 C CYS A 28 4.403 -2.642 0.474 1.00 0.00 C ATOM 371 O CYS A 28 4.206 -3.510 1.293 1.00 0.00 O ATOM 372 CB CYS A 28 2.697 -1.267 -0.519 1.00 0.00 C ATOM 373 SG CYS A 28 1.826 -0.566 -1.926 1.00 0.00 S ATOM 0 H CYS A 28 2.151 -4.019 -0.226 1.00 0.00 H new ATOM 0 HA CYS A 28 4.182 -2.360 -1.627 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.955 -1.520 0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.330 -0.486 -0.097 1.00 0.00 H new ATOM 378 N ILE A 29 5.350 -1.797 0.536 1.00 0.00 N ATOM 379 CA ILE A 29 6.248 -1.759 1.723 1.00 0.00 C ATOM 380 C ILE A 29 6.544 -0.306 2.094 1.00 0.00 C ATOM 381 O ILE A 29 6.907 0.483 1.245 1.00 0.00 O ATOM 382 CB ILE A 29 7.573 -2.436 1.387 1.00 0.00 C ATOM 383 CG1 ILE A 29 7.366 -3.851 0.797 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.427 -2.531 2.654 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.987 -4.849 1.904 1.00 0.00 C ATOM 0 H ILE A 29 5.561 -1.110 -0.187 1.00 0.00 H new ATOM 0 HA ILE A 29 5.758 -2.273 2.550 1.00 0.00 H new ATOM 0 HB ILE A 29 8.077 -1.832 0.632 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.582 -3.824 0.040 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.278 -4.180 0.300 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.375 -3.014 2.418 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.616 -1.530 3.041 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.898 -3.117 3.406 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.846 -5.838 1.469 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.784 -4.889 2.646 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.062 -4.528 2.383 1.00 0.00 H new ATOM 397 N LEU A 30 6.387 0.033 3.349 1.00 0.00 N ATOM 398 CA LEU A 30 6.737 1.426 3.749 1.00 0.00 C ATOM 399 C LEU A 30 8.251 1.539 3.810 1.00 0.00 C ATOM 400 O LEU A 30 8.894 0.872 4.596 1.00 0.00 O ATOM 401 CB LEU A 30 6.164 1.751 5.144 1.00 0.00 C ATOM 402 CG LEU A 30 4.652 2.058 5.088 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.208 2.550 6.462 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.332 3.158 4.061 1.00 0.00 C ATOM 0 H LEU A 30 6.042 -0.574 4.092 1.00 0.00 H new ATOM 0 HA LEU A 30 6.318 2.123 3.023 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.339 0.909 5.814 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.693 2.607 5.563 1.00 0.00 H new ATOM 0 HG LEU A 30 4.130 1.147 4.795 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.141 2.772 6.442 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.404 1.778 7.206 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.762 3.452 6.722 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.258 3.345 4.051 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.858 4.073 4.333 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.653 2.836 3.071 1.00 0.00 H new ATOM 490 N ASN A 37 7.800 4.938 0.660 1.00 0.00 N ATOM 491 CA ASN A 37 6.769 3.901 0.367 1.00 0.00 C ATOM 492 C ASN A 37 6.849 3.461 -1.105 1.00 0.00 C ATOM 493 O ASN A 37 7.078 4.265 -1.985 1.00 0.00 O ATOM 494 CB ASN A 37 5.388 4.502 0.637 1.00 0.00 C ATOM 495 CG ASN A 37 5.462 5.381 1.889 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.432 5.356 2.620 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.463 6.172 2.169 1.00 0.00 N ATOM 0 HA ASN A 37 6.942 3.031 1.000 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.061 5.093 -0.219 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.653 3.709 0.777 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.499 6.765 2.998 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.646 6.197 1.559 1.00 0.00 H new ATOM 504 N GLN A 38 6.653 2.187 -1.334 1.00 0.00 N ATOM 505 CA GLN A 38 6.699 1.667 -2.723 1.00 0.00 C ATOM 506 C GLN A 38 5.657 0.566 -2.890 1.00 0.00 C ATOM 507 O GLN A 38 5.114 0.082 -1.915 1.00 0.00 O ATOM 508 CB GLN A 38 8.098 1.104 -3.000 1.00 0.00 C ATOM 509 CG GLN A 38 8.147 0.458 -4.387 1.00 0.00 C ATOM 510 CD GLN A 38 9.613 0.256 -4.787 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.319 -0.545 -4.209 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.110 0.964 -5.765 1.00 0.00 N ATOM 0 H GLN A 38 6.463 1.489 -0.615 1.00 0.00 H new ATOM 0 HA GLN A 38 6.483 2.471 -3.426 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.837 1.902 -2.937 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.358 0.368 -2.239 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.624 -0.498 -4.377 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.641 1.091 -5.116 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.523 1.639 -6.255 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.085 0.842 -6.039 1.00 0.00 H new ATOM 521 N CYS A 39 5.394 0.195 -4.119 1.00 0.00 N ATOM 522 CA CYS A 39 4.384 -0.866 -4.364 1.00 0.00 C ATOM 523 C CYS A 39 5.031 -2.094 -5.022 1.00 0.00 C ATOM 524 O CYS A 39 5.120 -2.177 -6.231 1.00 0.00 O ATOM 525 CB CYS A 39 3.316 -0.306 -5.306 1.00 0.00 C ATOM 526 SG CYS A 39 2.791 1.412 -5.062 1.00 0.00 S ATOM 0 H CYS A 39 5.834 0.581 -4.954 1.00 0.00 H new ATOM 0 HA CYS A 39 3.947 -1.170 -3.413 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.686 -0.401 -6.327 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.433 -0.941 -5.227 1.00 0.00 H new ATOM 531 N VAL A 40 5.475 -3.026 -4.219 1.00 0.00 N ATOM 532 CA VAL A 40 6.099 -4.250 -4.827 1.00 0.00 C ATOM 533 C VAL A 40 5.075 -5.336 -5.055 1.00 0.00 C ATOM 534 O VAL A 40 4.234 -5.607 -4.234 1.00 0.00 O ATOM 535 CB VAL A 40 7.191 -4.778 -3.922 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.793 -4.506 -2.480 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.380 -6.292 -4.120 1.00 0.00 C ATOM 0 H VAL A 40 5.438 -3.001 -3.200 1.00 0.00 H new ATOM 0 HA VAL A 40 6.520 -3.963 -5.791 1.00 0.00 H new ATOM 0 HB VAL A 40 8.130 -4.280 -4.164 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.569 -4.880 -1.812 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.673 -3.433 -2.332 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.852 -5.010 -2.261 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.170 -6.650 -3.459 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.449 -6.809 -3.886 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.655 -6.492 -5.156 1.00 0.00 H new ATOM 547 N THR A 41 5.209 -5.953 -6.158 1.00 0.00 N ATOM 548 CA THR A 41 4.253 -7.027 -6.523 1.00 0.00 C ATOM 549 C THR A 41 4.087 -8.022 -5.371 1.00 0.00 C ATOM 550 O THR A 41 4.983 -8.218 -4.579 1.00 0.00 O ATOM 551 CB THR A 41 4.760 -7.760 -7.763 1.00 0.00 C ATOM 552 OG1 THR A 41 3.728 -8.678 -8.090 1.00 0.00 O ATOM 553 CG2 THR A 41 5.971 -8.627 -7.438 1.00 0.00 C ATOM 0 H THR A 41 5.942 -5.771 -6.843 1.00 0.00 H new ATOM 0 HA THR A 41 3.284 -6.574 -6.731 1.00 0.00 H new ATOM 0 HB THR A 41 5.019 -7.041 -8.540 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.985 -9.189 -8.886 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.308 -9.135 -8.342 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.775 -7.999 -7.054 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.697 -9.367 -6.686 1.00 0.00 H new ATOM 561 N GLY A 42 2.937 -8.630 -5.310 1.00 0.00 N ATOM 562 CA GLY A 42 2.676 -9.606 -4.216 1.00 0.00 C ATOM 563 C GLY A 42 1.199 -9.568 -3.817 1.00 0.00 C ATOM 564 O GLY A 42 0.352 -9.188 -4.602 1.00 0.00 O ATOM 0 H GLY A 42 2.169 -8.495 -5.967 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.947 -10.610 -4.542 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.300 -9.372 -3.353 1.00 0.00 H new ATOM 568 N GLU A 43 0.921 -9.960 -2.604 1.00 0.00 N ATOM 569 CA GLU A 43 -0.496 -9.950 -2.135 1.00 0.00 C ATOM 570 C GLU A 43 -0.562 -9.570 -0.652 1.00 0.00 C ATOM 571 O GLU A 43 0.292 -9.950 0.124 1.00 0.00 O ATOM 572 CB GLU A 43 -1.095 -11.347 -2.326 1.00 0.00 C ATOM 573 CG GLU A 43 -1.188 -11.652 -3.822 1.00 0.00 C ATOM 574 CD GLU A 43 -2.071 -12.884 -4.032 1.00 0.00 C ATOM 575 OE1 GLU A 43 -2.282 -13.573 -3.047 1.00 0.00 O ATOM 576 OE2 GLU A 43 -2.482 -13.066 -5.164 1.00 0.00 O ATOM 0 H GLU A 43 1.606 -10.284 -1.922 1.00 0.00 H new ATOM 0 HA GLU A 43 -1.059 -9.217 -2.713 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.476 -12.093 -1.828 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -2.084 -11.398 -1.870 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.604 -10.797 -4.354 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.193 -11.829 -4.232 1.00 0.00 H new ATOM 583 N GLY A 44 -1.575 -8.827 -0.288 1.00 0.00 N ATOM 584 CA GLY A 44 -1.698 -8.409 1.141 1.00 0.00 C ATOM 585 C GLY A 44 -3.169 -8.305 1.557 1.00 0.00 C ATOM 586 O GLY A 44 -4.008 -9.036 1.069 1.00 0.00 O ATOM 0 H GLY A 44 -2.313 -8.495 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.186 -9.128 1.780 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.206 -7.447 1.286 1.00 0.00 H new ATOM 590 N THR A 45 -3.441 -7.394 2.458 1.00 0.00 N ATOM 591 CA THR A 45 -4.842 -7.218 2.950 1.00 0.00 C ATOM 592 C THR A 45 -5.213 -5.714 2.938 1.00 0.00 C ATOM 593 O THR A 45 -4.341 -4.869 2.994 1.00 0.00 O ATOM 594 CB THR A 45 -4.911 -7.783 4.382 1.00 0.00 C ATOM 595 OG1 THR A 45 -6.035 -8.649 4.389 1.00 0.00 O ATOM 596 CG2 THR A 45 -5.229 -6.705 5.432 1.00 0.00 C ATOM 0 H THR A 45 -2.754 -6.765 2.874 1.00 0.00 H new ATOM 0 HA THR A 45 -5.549 -7.745 2.309 1.00 0.00 H new ATOM 0 HB THR A 45 -3.953 -8.242 4.625 1.00 0.00 H new ATOM 0 HG1 THR A 45 -6.136 -9.047 5.279 1.00 0.00 H new ATOM 0 HG21 THR A 45 -5.265 -7.160 6.422 1.00 0.00 H new ATOM 0 HG22 THR A 45 -4.454 -5.939 5.413 1.00 0.00 H new ATOM 0 HG23 THR A 45 -6.194 -6.251 5.206 1.00 0.00 H new ATOM 604 N PRO A 46 -6.503 -5.406 2.862 1.00 0.00 N ATOM 605 CA PRO A 46 -6.962 -4.013 2.911 1.00 0.00 C ATOM 606 C PRO A 46 -6.409 -3.285 4.137 1.00 0.00 C ATOM 607 O PRO A 46 -5.536 -3.785 4.818 1.00 0.00 O ATOM 608 CB PRO A 46 -8.494 -4.103 3.008 1.00 0.00 C ATOM 609 CG PRO A 46 -8.882 -5.599 2.819 1.00 0.00 C ATOM 610 CD PRO A 46 -7.583 -6.403 2.721 1.00 0.00 C ATOM 0 HA PRO A 46 -6.624 -3.455 2.038 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.840 -3.735 3.974 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.965 -3.484 2.244 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.486 -5.947 3.657 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.482 -5.729 1.918 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.527 -7.159 3.505 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.514 -6.927 1.768 1.00 0.00 H new ATOM 618 N GLU A 47 -6.942 -2.112 4.387 1.00 0.00 N ATOM 619 CA GLU A 47 -6.490 -1.315 5.532 1.00 0.00 C ATOM 620 C GLU A 47 -7.651 -1.070 6.527 1.00 0.00 C ATOM 621 O GLU A 47 -8.317 -0.058 6.450 1.00 0.00 O ATOM 622 CB GLU A 47 -6.023 0.031 4.996 1.00 0.00 C ATOM 623 CG GLU A 47 -5.487 0.859 6.149 1.00 0.00 C ATOM 624 CD GLU A 47 -6.351 2.110 6.325 1.00 0.00 C ATOM 625 OE1 GLU A 47 -6.587 2.751 5.313 1.00 0.00 O ATOM 626 OE2 GLU A 47 -6.728 2.353 7.460 1.00 0.00 O ATOM 0 H GLU A 47 -7.680 -1.682 3.829 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.692 -1.845 6.053 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.249 -0.111 4.242 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.849 0.551 4.510 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.491 0.270 7.066 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.452 1.143 5.957 1.00 0.00 H new