USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 256 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 68:sc= 1.21 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0887 USER MOD Single : A 11 GLN : amide:sc= -0.11 K(o=-0.11,f=-1.8) USER MOD Single : A 12 ASN : amide:sc= -12.2! C(o=-12!,f=-12!) USER MOD Single : A 19 SER OG : rot 58:sc= 0.88! USER MOD Single : A 20 ASN : amide:sc= -1.3 K(o=-1.3,f=-2.9!) USER MOD Single : A 24 GLN : amide:sc= -0.0399 X(o=-0.04,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.0321 K(o=-0.032,f=-2.5) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.37! C(o=-1.4!,f=-0.97!) USER MOD Single : A 38 GLN : amide:sc= -0.0643 K(o=-0.064,f=-1.1!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.733 USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 -12.007 6.620 -4.080 1.00 0.00 N ATOM 20 CA VAL A 2 -10.640 6.134 -3.749 1.00 0.00 C ATOM 21 C VAL A 2 -10.604 5.608 -2.314 1.00 0.00 C ATOM 22 O VAL A 2 -11.564 5.738 -1.580 1.00 0.00 O ATOM 23 CB VAL A 2 -9.645 7.291 -3.908 1.00 0.00 C ATOM 24 CG1 VAL A 2 -8.207 6.768 -3.748 1.00 0.00 C ATOM 25 CG2 VAL A 2 -9.809 7.900 -5.307 1.00 0.00 C ATOM 0 HA VAL A 2 -10.368 5.322 -4.424 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.839 8.046 -3.146 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -7.505 7.594 -3.862 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.089 6.325 -2.759 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.007 6.014 -4.510 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.106 8.724 -5.430 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -9.611 7.138 -6.061 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.827 8.271 -5.425 1.00 0.00 H new ATOM 35 N TYR A 3 -9.497 5.028 -1.941 1.00 0.00 N ATOM 36 CA TYR A 3 -9.400 4.449 -0.570 1.00 0.00 C ATOM 37 C TYR A 3 -8.725 5.428 0.394 1.00 0.00 C ATOM 38 O TYR A 3 -8.571 6.596 0.094 1.00 0.00 O ATOM 39 CB TYR A 3 -8.591 3.151 -0.648 1.00 0.00 C ATOM 40 CG TYR A 3 -9.534 2.011 -1.030 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.319 1.404 -0.070 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.627 1.585 -2.337 1.00 0.00 C ATOM 43 CE1 TYR A 3 -11.183 0.388 -0.414 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.496 0.569 -2.682 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.281 -0.037 -1.723 1.00 0.00 C ATOM 46 OH TYR A 3 -12.148 -1.054 -2.066 1.00 0.00 O ATOM 0 H TYR A 3 -8.662 4.930 -2.519 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.403 4.249 -0.192 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.794 3.246 -1.385 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.115 2.943 0.311 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.255 1.728 0.958 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.016 2.049 -3.097 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.789 -0.080 0.348 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.562 0.246 -3.711 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.089 -1.224 -3.029 1.00 0.00 H new ATOM 56 N THR A 4 -8.340 4.926 1.535 1.00 0.00 N ATOM 57 CA THR A 4 -7.690 5.798 2.541 1.00 0.00 C ATOM 58 C THR A 4 -6.191 5.658 2.426 1.00 0.00 C ATOM 59 O THR A 4 -5.705 4.872 1.649 1.00 0.00 O ATOM 60 CB THR A 4 -8.120 5.348 3.941 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.993 3.933 3.927 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.602 5.608 4.170 1.00 0.00 C ATOM 0 H THR A 4 -8.449 3.950 1.810 1.00 0.00 H new ATOM 0 HA THR A 4 -7.981 6.835 2.372 1.00 0.00 H new ATOM 0 HB THR A 4 -7.530 5.867 4.696 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.046 3.690 3.866 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.879 5.279 5.172 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.804 6.674 4.070 1.00 0.00 H new ATOM 0 HG23 THR A 4 -10.186 5.057 3.433 1.00 0.00 H new ATOM 70 N ASP A 5 -5.483 6.417 3.190 1.00 0.00 N ATOM 71 CA ASP A 5 -4.028 6.296 3.146 1.00 0.00 C ATOM 72 C ASP A 5 -3.578 5.255 4.161 1.00 0.00 C ATOM 73 O ASP A 5 -4.150 5.130 5.225 1.00 0.00 O ATOM 74 CB ASP A 5 -3.427 7.630 3.504 1.00 0.00 C ATOM 75 CG ASP A 5 -4.473 8.730 3.301 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.583 9.171 2.168 1.00 0.00 O ATOM 77 OD2 ASP A 5 -5.105 9.063 4.290 1.00 0.00 O ATOM 0 H ASP A 5 -5.851 7.112 3.839 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.707 5.993 2.150 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.088 7.622 4.540 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.552 7.826 2.884 1.00 0.00 H new ATOM 82 N CYS A 6 -2.567 4.540 3.814 1.00 0.00 N ATOM 83 CA CYS A 6 -2.057 3.498 4.734 1.00 0.00 C ATOM 84 C CYS A 6 -1.314 4.103 5.898 1.00 0.00 C ATOM 85 O CYS A 6 -1.202 5.303 6.039 1.00 0.00 O ATOM 86 CB CYS A 6 -1.068 2.617 3.984 1.00 0.00 C ATOM 87 SG CYS A 6 -1.533 0.912 3.662 1.00 0.00 S ATOM 0 H CYS A 6 -2.065 4.627 2.931 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.914 2.933 5.101 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.857 3.092 3.026 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.135 2.608 4.547 1.00 0.00 H new ATOM 92 N THR A 7 -0.819 3.230 6.698 1.00 0.00 N ATOM 93 CA THR A 7 -0.025 3.650 7.883 1.00 0.00 C ATOM 94 C THR A 7 0.928 2.532 8.263 1.00 0.00 C ATOM 95 O THR A 7 1.444 2.485 9.359 1.00 0.00 O ATOM 96 CB THR A 7 -0.968 3.943 9.064 1.00 0.00 C ATOM 97 OG1 THR A 7 -1.995 2.967 8.961 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.692 5.291 8.912 1.00 0.00 C ATOM 0 H THR A 7 -0.926 2.222 6.589 1.00 0.00 H new ATOM 0 HA THR A 7 0.539 4.551 7.643 1.00 0.00 H new ATOM 0 HB THR A 7 -0.394 3.944 9.991 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.639 3.091 9.689 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.345 5.452 9.770 1.00 0.00 H new ATOM 0 HG22 THR A 7 -0.957 6.095 8.859 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.287 5.283 7.999 1.00 0.00 H new ATOM 106 N GLU A 8 1.136 1.666 7.326 1.00 0.00 N ATOM 107 CA GLU A 8 2.030 0.500 7.559 1.00 0.00 C ATOM 108 C GLU A 8 2.445 -0.130 6.234 1.00 0.00 C ATOM 109 O GLU A 8 2.022 0.296 5.177 1.00 0.00 O ATOM 110 CB GLU A 8 1.281 -0.543 8.403 1.00 0.00 C ATOM 111 CG GLU A 8 1.847 -0.560 9.825 1.00 0.00 C ATOM 112 CD GLU A 8 1.208 -1.711 10.607 1.00 0.00 C ATOM 113 OE1 GLU A 8 0.005 -1.635 10.799 1.00 0.00 O ATOM 114 OE2 GLU A 8 1.961 -2.597 10.979 1.00 0.00 O ATOM 0 H GLU A 8 0.722 1.711 6.395 1.00 0.00 H new ATOM 0 HA GLU A 8 2.925 0.838 8.081 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.217 -0.308 8.428 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.379 -1.530 7.950 1.00 0.00 H new ATOM 0 HG2 GLU A 8 2.930 -0.681 9.797 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.645 0.389 10.321 1.00 0.00 H new ATOM 121 N SER A 9 3.265 -1.137 6.321 1.00 0.00 N ATOM 122 CA SER A 9 3.731 -1.812 5.107 1.00 0.00 C ATOM 123 C SER A 9 2.714 -2.845 4.666 1.00 0.00 C ATOM 124 O SER A 9 1.543 -2.761 5.006 1.00 0.00 O ATOM 125 CB SER A 9 5.036 -2.509 5.449 1.00 0.00 C ATOM 126 OG SER A 9 5.450 -1.894 6.663 1.00 0.00 O ATOM 0 H SER A 9 3.629 -1.516 7.195 1.00 0.00 H new ATOM 0 HA SER A 9 3.868 -1.092 4.300 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.894 -3.582 5.574 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.778 -2.375 4.661 1.00 0.00 H new ATOM 0 HG SER A 9 6.295 -2.291 6.959 1.00 0.00 H new ATOM 132 N GLY A 10 3.182 -3.777 3.901 1.00 0.00 N ATOM 133 CA GLY A 10 2.287 -4.876 3.417 1.00 0.00 C ATOM 134 C GLY A 10 0.779 -4.910 3.270 1.00 0.00 C ATOM 135 O GLY A 10 0.167 -5.958 3.229 1.00 0.00 O ATOM 0 H GLY A 10 4.149 -3.835 3.582 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.665 -5.120 2.424 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.519 -5.723 4.063 1.00 0.00 H new ATOM 139 N GLN A 11 0.221 -3.744 3.189 1.00 0.00 N ATOM 140 CA GLN A 11 -1.254 -3.636 3.002 1.00 0.00 C ATOM 141 C GLN A 11 -1.574 -3.499 1.508 1.00 0.00 C ATOM 142 O GLN A 11 -0.729 -3.777 0.678 1.00 0.00 O ATOM 143 CB GLN A 11 -1.744 -2.418 3.772 1.00 0.00 C ATOM 144 CG GLN A 11 -1.985 -2.808 5.236 1.00 0.00 C ATOM 145 CD GLN A 11 -1.600 -1.636 6.140 1.00 0.00 C ATOM 146 OE1 GLN A 11 -0.552 -1.041 5.989 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.416 -1.275 7.090 1.00 0.00 N ATOM 0 H GLN A 11 0.718 -2.855 3.244 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.755 -4.529 3.376 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.008 -1.616 3.714 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.665 -2.039 3.328 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.032 -3.070 5.387 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.396 -3.689 5.492 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.297 -1.771 7.221 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.173 -0.496 7.702 1.00 0.00 H new ATOM 156 N ASN A 12 -2.775 -3.078 1.183 1.00 0.00 N ATOM 157 CA ASN A 12 -3.125 -2.997 -0.274 1.00 0.00 C ATOM 158 C ASN A 12 -4.081 -1.881 -0.629 1.00 0.00 C ATOM 159 O ASN A 12 -3.748 -1.003 -1.392 1.00 0.00 O ATOM 160 CB ASN A 12 -3.774 -4.328 -0.682 1.00 0.00 C ATOM 161 CG ASN A 12 -2.710 -5.306 -1.191 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.670 -4.917 -1.686 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.937 -6.586 -1.090 1.00 0.00 N ATOM 0 H ASN A 12 -3.505 -2.796 1.837 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.196 -2.791 -0.806 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.298 -4.761 0.170 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.519 -4.154 -1.459 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.244 -7.255 -1.425 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.808 -6.918 -0.676 1.00 0.00 H new ATOM 170 N LEU A 13 -5.238 -1.932 -0.110 1.00 0.00 N ATOM 171 CA LEU A 13 -6.229 -0.932 -0.528 1.00 0.00 C ATOM 172 C LEU A 13 -5.978 0.417 0.123 1.00 0.00 C ATOM 173 O LEU A 13 -6.883 1.019 0.657 1.00 0.00 O ATOM 174 CB LEU A 13 -7.633 -1.426 -0.163 1.00 0.00 C ATOM 175 CG LEU A 13 -7.963 -2.662 -1.005 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.993 -3.521 -0.267 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.546 -2.218 -2.358 1.00 0.00 C ATOM 0 H LEU A 13 -5.552 -2.613 0.582 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.143 -0.802 -1.607 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.682 -1.670 0.898 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.367 -0.641 -0.344 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.055 -3.242 -1.171 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.229 -4.401 -0.865 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.584 -3.834 0.694 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.901 -2.940 -0.103 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.781 -3.097 -2.959 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.454 -1.639 -2.190 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.816 -1.603 -2.885 1.00 0.00 H new ATOM 189 N CYS A 14 -4.745 0.853 0.086 1.00 0.00 N ATOM 190 CA CYS A 14 -4.430 2.200 0.605 1.00 0.00 C ATOM 191 C CYS A 14 -3.620 2.977 -0.414 1.00 0.00 C ATOM 192 O CYS A 14 -3.491 2.563 -1.548 1.00 0.00 O ATOM 193 CB CYS A 14 -3.590 2.045 1.843 1.00 0.00 C ATOM 194 SG CYS A 14 -2.167 0.948 1.756 1.00 0.00 S ATOM 0 H CYS A 14 -3.950 0.330 -0.282 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.359 2.730 0.817 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.234 3.034 2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.237 1.692 2.645 1.00 0.00 H new ATOM 199 N LEU A 15 -3.077 4.083 0.020 1.00 0.00 N ATOM 200 CA LEU A 15 -2.234 4.891 -0.892 1.00 0.00 C ATOM 201 C LEU A 15 -0.787 4.687 -0.529 1.00 0.00 C ATOM 202 O LEU A 15 -0.378 4.977 0.579 1.00 0.00 O ATOM 203 CB LEU A 15 -2.596 6.352 -0.774 1.00 0.00 C ATOM 204 CG LEU A 15 -4.099 6.467 -0.892 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.498 7.931 -0.825 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.566 5.862 -2.212 1.00 0.00 C ATOM 0 H LEU A 15 -3.183 4.456 0.963 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.402 4.575 -1.922 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.256 6.754 0.180 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.106 6.931 -1.557 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.568 5.925 -0.071 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.581 8.017 -0.910 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.174 8.353 0.126 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.026 8.475 -1.643 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.650 5.949 -2.289 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.100 6.394 -3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.283 4.810 -2.251 1.00 0.00 H new ATOM 218 N CYS A 16 -0.040 4.197 -1.470 1.00 0.00 N ATOM 219 CA CYS A 16 1.399 3.887 -1.175 1.00 0.00 C ATOM 220 C CYS A 16 2.347 4.688 -2.067 1.00 0.00 C ATOM 221 O CYS A 16 3.511 4.827 -1.751 1.00 0.00 O ATOM 222 CB CYS A 16 1.619 2.390 -1.376 1.00 0.00 C ATOM 223 SG CYS A 16 0.298 1.288 -0.778 1.00 0.00 S ATOM 0 H CYS A 16 -0.348 3.996 -2.421 1.00 0.00 H new ATOM 0 HA CYS A 16 1.618 4.170 -0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.761 2.206 -2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.548 2.112 -0.878 1.00 0.00 H new ATOM 228 N GLU A 17 1.833 5.194 -3.158 1.00 0.00 N ATOM 229 CA GLU A 17 2.685 6.034 -4.055 1.00 0.00 C ATOM 230 C GLU A 17 2.018 7.399 -4.252 1.00 0.00 C ATOM 231 O GLU A 17 1.181 7.569 -5.115 1.00 0.00 O ATOM 232 CB GLU A 17 2.842 5.330 -5.409 1.00 0.00 C ATOM 233 CG GLU A 17 4.179 5.735 -6.038 1.00 0.00 C ATOM 234 CD GLU A 17 4.394 7.240 -5.859 1.00 0.00 C ATOM 235 OE1 GLU A 17 3.885 7.965 -6.699 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.058 7.580 -4.895 1.00 0.00 O ATOM 0 H GLU A 17 0.869 5.064 -3.466 1.00 0.00 H new ATOM 0 HA GLU A 17 3.669 6.175 -3.607 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.802 4.249 -5.277 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.019 5.601 -6.070 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.994 5.183 -5.571 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.186 5.480 -7.098 1.00 0.00 H new ATOM 243 N GLY A 18 2.401 8.345 -3.438 1.00 0.00 N ATOM 244 CA GLY A 18 1.773 9.688 -3.539 1.00 0.00 C ATOM 245 C GLY A 18 0.313 9.613 -3.086 1.00 0.00 C ATOM 246 O GLY A 18 0.027 9.578 -1.906 1.00 0.00 O ATOM 0 H GLY A 18 3.114 8.246 -2.715 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.319 10.402 -2.922 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.827 10.048 -4.566 1.00 0.00 H new ATOM 250 N SER A 19 -0.578 9.587 -4.044 1.00 0.00 N ATOM 251 CA SER A 19 -2.020 9.491 -3.720 1.00 0.00 C ATOM 252 C SER A 19 -2.623 8.345 -4.479 1.00 0.00 C ATOM 253 O SER A 19 -3.810 8.090 -4.443 1.00 0.00 O ATOM 254 CB SER A 19 -2.679 10.770 -4.147 1.00 0.00 C ATOM 255 OG SER A 19 -3.692 10.363 -5.053 1.00 0.00 O ATOM 0 H SER A 19 -0.361 9.629 -5.040 1.00 0.00 H new ATOM 0 HA SER A 19 -2.161 9.328 -2.651 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.100 11.303 -3.295 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.967 11.443 -4.624 1.00 0.00 H new ATOM 0 HG SER A 19 -4.300 9.738 -4.605 1.00 0.00 H new ATOM 261 N ASN A 20 -1.768 7.690 -5.137 1.00 0.00 N ATOM 262 CA ASN A 20 -2.179 6.527 -5.971 1.00 0.00 C ATOM 263 C ASN A 20 -2.423 5.285 -5.108 1.00 0.00 C ATOM 264 O ASN A 20 -1.691 5.014 -4.166 1.00 0.00 O ATOM 265 CB ASN A 20 -1.052 6.223 -6.956 1.00 0.00 C ATOM 266 CG ASN A 20 -0.459 7.532 -7.476 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.104 8.563 -7.478 1.00 0.00 O ATOM 268 ND2 ASN A 20 0.766 7.537 -7.929 1.00 0.00 N ATOM 0 H ASN A 20 -0.769 7.896 -5.150 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.105 6.775 -6.490 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.279 5.630 -6.468 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.432 5.629 -7.787 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.176 8.402 -8.281 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.313 6.676 -7.930 1.00 0.00 H new ATOM 275 N VAL A 21 -3.451 4.551 -5.450 1.00 0.00 N ATOM 276 CA VAL A 21 -3.745 3.320 -4.691 1.00 0.00 C ATOM 277 C VAL A 21 -2.797 2.219 -5.104 1.00 0.00 C ATOM 278 O VAL A 21 -2.398 2.130 -6.248 1.00 0.00 O ATOM 279 CB VAL A 21 -5.190 2.866 -4.977 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.303 1.333 -4.885 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.143 3.470 -3.956 1.00 0.00 C ATOM 0 H VAL A 21 -4.090 4.757 -6.218 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.624 3.527 -3.628 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.451 3.199 -5.982 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.330 1.031 -5.090 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.637 0.875 -5.616 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.022 1.007 -3.884 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.160 3.142 -4.169 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.859 3.144 -2.955 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.094 4.557 -4.011 1.00 0.00 H new ATOM 291 N CYS A 22 -2.454 1.405 -4.167 1.00 0.00 N ATOM 292 CA CYS A 22 -1.581 0.248 -4.501 1.00 0.00 C ATOM 293 C CYS A 22 -1.953 -0.931 -3.615 1.00 0.00 C ATOM 294 O CYS A 22 -1.682 -0.930 -2.434 1.00 0.00 O ATOM 295 CB CYS A 22 -0.132 0.629 -4.268 1.00 0.00 C ATOM 296 SG CYS A 22 0.711 1.553 -5.571 1.00 0.00 S ATOM 0 H CYS A 22 -2.732 1.481 -3.189 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.716 -0.028 -5.547 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.083 1.219 -3.353 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.431 -0.287 -4.088 1.00 0.00 H new ATOM 301 N GLY A 23 -2.541 -1.927 -4.208 1.00 0.00 N ATOM 302 CA GLY A 23 -3.016 -3.073 -3.403 1.00 0.00 C ATOM 303 C GLY A 23 -3.554 -4.428 -3.858 1.00 0.00 C ATOM 304 O GLY A 23 -2.844 -5.414 -3.824 1.00 0.00 O ATOM 0 H GLY A 23 -2.711 -1.995 -5.211 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.180 -3.315 -2.747 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.805 -2.660 -2.774 1.00 0.00 H new ATOM 308 N GLN A 24 -4.798 -4.468 -4.271 1.00 0.00 N ATOM 309 CA GLN A 24 -5.340 -5.756 -4.727 1.00 0.00 C ATOM 310 C GLN A 24 -4.597 -6.201 -5.954 1.00 0.00 C ATOM 311 O GLN A 24 -4.747 -5.634 -7.027 1.00 0.00 O ATOM 312 CB GLN A 24 -6.836 -5.614 -5.026 1.00 0.00 C ATOM 313 CG GLN A 24 -7.451 -7.000 -5.238 1.00 0.00 C ATOM 314 CD GLN A 24 -7.881 -7.149 -6.699 1.00 0.00 C ATOM 315 OE1 GLN A 24 -7.375 -7.982 -7.422 1.00 0.00 O ATOM 316 NE2 GLN A 24 -8.811 -6.365 -7.167 1.00 0.00 N ATOM 0 H GLN A 24 -5.439 -3.675 -4.307 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.214 -6.505 -3.945 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.335 -5.106 -4.201 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.983 -5.000 -5.915 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.728 -7.774 -4.980 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.309 -7.133 -4.580 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.239 -5.664 -6.562 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -9.111 -6.453 -8.138 1.00 0.00 H new ATOM 325 N GLY A 25 -3.843 -7.244 -5.760 1.00 0.00 N ATOM 326 CA GLY A 25 -2.904 -7.705 -6.794 1.00 0.00 C ATOM 327 C GLY A 25 -1.425 -7.497 -6.695 1.00 0.00 C ATOM 328 O GLY A 25 -0.628 -8.143 -7.346 1.00 0.00 O ATOM 0 H GLY A 25 -3.845 -7.803 -4.907 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.060 -8.779 -6.899 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.221 -7.244 -7.729 1.00 0.00 H new ATOM 332 N ASN A 26 -1.101 -6.556 -5.844 1.00 0.00 N ATOM 333 CA ASN A 26 0.286 -6.222 -5.596 1.00 0.00 C ATOM 334 C ASN A 26 0.511 -6.150 -4.083 1.00 0.00 C ATOM 335 O ASN A 26 -0.335 -6.570 -3.319 1.00 0.00 O ATOM 336 CB ASN A 26 0.523 -4.861 -6.194 1.00 0.00 C ATOM 337 CG ASN A 26 -0.766 -4.360 -6.848 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.650 -3.848 -6.190 1.00 0.00 O ATOM 339 ND2 ASN A 26 -0.912 -4.492 -8.138 1.00 0.00 N ATOM 0 H ASN A 26 -1.775 -6.006 -5.310 1.00 0.00 H new ATOM 0 HA ASN A 26 0.958 -6.963 -6.028 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.846 -4.164 -5.421 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.323 -4.911 -6.933 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.766 -4.166 -8.591 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.172 -4.921 -8.694 1.00 0.00 H new ATOM 346 N LYS A 27 1.633 -5.628 -3.671 1.00 0.00 N ATOM 347 CA LYS A 27 1.858 -5.491 -2.203 1.00 0.00 C ATOM 348 C LYS A 27 2.713 -4.264 -1.906 1.00 0.00 C ATOM 349 O LYS A 27 3.811 -4.146 -2.395 1.00 0.00 O ATOM 350 CB LYS A 27 2.583 -6.734 -1.687 1.00 0.00 C ATOM 351 CG LYS A 27 3.032 -6.476 -0.248 1.00 0.00 C ATOM 352 CD LYS A 27 3.295 -7.810 0.451 1.00 0.00 C ATOM 353 CE LYS A 27 3.786 -7.538 1.876 1.00 0.00 C ATOM 354 NZ LYS A 27 2.892 -8.196 2.870 1.00 0.00 N ATOM 0 H LYS A 27 2.389 -5.297 -4.271 1.00 0.00 H new ATOM 0 HA LYS A 27 0.892 -5.382 -1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.923 -7.601 -1.728 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.444 -6.959 -2.317 1.00 0.00 H new ATOM 0 HG2 LYS A 27 3.935 -5.866 -0.241 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.266 -5.917 0.289 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.384 -8.409 0.474 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.040 -8.384 -0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.805 -7.908 1.993 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.814 -6.464 2.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.239 -8.002 3.831 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.926 -7.823 2.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.886 -9.223 2.705 1.00 0.00 H new ATOM 368 N CYS A 28 2.205 -3.364 -1.114 1.00 0.00 N ATOM 369 CA CYS A 28 3.035 -2.180 -0.790 1.00 0.00 C ATOM 370 C CYS A 28 3.924 -2.458 0.382 1.00 0.00 C ATOM 371 O CYS A 28 3.640 -3.291 1.206 1.00 0.00 O ATOM 372 CB CYS A 28 2.195 -0.992 -0.420 1.00 0.00 C ATOM 373 SG CYS A 28 0.801 -0.547 -1.459 1.00 0.00 S ATOM 0 H CYS A 28 1.278 -3.395 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 28 3.617 -1.966 -1.687 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.813 -1.161 0.587 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.855 -0.126 -0.369 1.00 0.00 H new ATOM 378 N ILE A 29 4.994 -1.765 0.410 1.00 0.00 N ATOM 379 CA ILE A 29 5.918 -1.879 1.571 1.00 0.00 C ATOM 380 C ILE A 29 6.397 -0.489 1.972 1.00 0.00 C ATOM 381 O ILE A 29 6.853 0.270 1.138 1.00 0.00 O ATOM 382 CB ILE A 29 7.134 -2.707 1.180 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.723 -4.058 0.550 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.006 -2.953 2.419 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.178 -5.029 1.615 1.00 0.00 C ATOM 0 H ILE A 29 5.287 -1.114 -0.318 1.00 0.00 H new ATOM 0 HA ILE A 29 5.392 -2.355 2.399 1.00 0.00 H new ATOM 0 HB ILE A 29 7.699 -2.149 0.433 1.00 0.00 H new ATOM 0 HG12 ILE A 29 5.964 -3.890 -0.214 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.583 -4.506 0.052 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.877 -3.546 2.139 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.334 -1.998 2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.427 -3.490 3.170 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.898 -5.969 1.141 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.947 -5.216 2.365 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.303 -4.590 2.094 1.00 0.00 H new ATOM 397 N LEU A 30 6.289 -0.170 3.233 1.00 0.00 N ATOM 398 CA LEU A 30 6.790 1.165 3.667 1.00 0.00 C ATOM 399 C LEU A 30 8.305 1.128 3.720 1.00 0.00 C ATOM 400 O LEU A 30 8.885 0.458 4.550 1.00 0.00 O ATOM 401 CB LEU A 30 6.264 1.510 5.077 1.00 0.00 C ATOM 402 CG LEU A 30 4.794 1.973 5.041 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.412 2.464 6.432 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.588 3.133 4.056 1.00 0.00 C ATOM 0 H LEU A 30 5.887 -0.757 3.964 1.00 0.00 H new ATOM 0 HA LEU A 30 6.442 1.917 2.958 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.354 0.637 5.723 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.882 2.295 5.514 1.00 0.00 H new ATOM 0 HG LEU A 30 4.179 1.132 4.722 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.374 2.797 6.428 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.530 1.652 7.150 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.058 3.295 6.715 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.540 3.431 4.059 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.207 3.979 4.356 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.871 2.813 3.053 1.00 0.00 H new ATOM 490 N ASN A 37 8.287 4.533 0.589 1.00 0.00 N ATOM 491 CA ASN A 37 7.144 3.635 0.259 1.00 0.00 C ATOM 492 C ASN A 37 7.237 3.201 -1.204 1.00 0.00 C ATOM 493 O ASN A 37 7.569 3.992 -2.064 1.00 0.00 O ATOM 494 CB ASN A 37 5.835 4.412 0.448 1.00 0.00 C ATOM 495 CG ASN A 37 5.843 5.107 1.806 1.00 0.00 C ATOM 496 OD1 ASN A 37 6.803 5.037 2.547 1.00 0.00 O ATOM 497 ND2 ASN A 37 4.793 5.791 2.172 1.00 0.00 N ATOM 0 HA ASN A 37 7.171 2.760 0.908 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.719 5.148 -0.348 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.985 3.733 0.381 1.00 0.00 H new ATOM 0 HD21 ASN A 37 4.782 6.263 3.076 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.984 5.853 1.554 1.00 0.00 H new ATOM 504 N GLN A 38 6.945 1.963 -1.465 1.00 0.00 N ATOM 505 CA GLN A 38 6.974 1.502 -2.864 1.00 0.00 C ATOM 506 C GLN A 38 5.977 0.377 -3.063 1.00 0.00 C ATOM 507 O GLN A 38 5.803 -0.469 -2.210 1.00 0.00 O ATOM 508 CB GLN A 38 8.371 1.019 -3.228 1.00 0.00 C ATOM 509 CG GLN A 38 8.352 0.503 -4.669 1.00 0.00 C ATOM 510 CD GLN A 38 9.789 0.422 -5.196 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.608 1.278 -4.927 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.136 -0.587 -5.949 1.00 0.00 N ATOM 0 H GLN A 38 6.690 1.259 -0.773 1.00 0.00 H new ATOM 0 HA GLN A 38 6.705 2.336 -3.512 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.090 1.832 -3.127 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.687 0.228 -2.548 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.881 -0.479 -4.710 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.759 1.167 -5.298 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.454 -1.310 -6.179 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.089 -0.652 -6.307 1.00 0.00 H new ATOM 521 N CYS A 39 5.343 0.393 -4.190 1.00 0.00 N ATOM 522 CA CYS A 39 4.325 -0.638 -4.465 1.00 0.00 C ATOM 523 C CYS A 39 4.939 -1.845 -5.169 1.00 0.00 C ATOM 524 O CYS A 39 5.007 -1.879 -6.383 1.00 0.00 O ATOM 525 CB CYS A 39 3.267 -0.033 -5.373 1.00 0.00 C ATOM 526 SG CYS A 39 2.630 1.602 -4.948 1.00 0.00 S ATOM 0 H CYS A 39 5.486 1.077 -4.933 1.00 0.00 H new ATOM 0 HA CYS A 39 3.895 -0.970 -3.520 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.680 0.020 -6.380 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.423 -0.722 -5.410 1.00 0.00 H new ATOM 531 N VAL A 40 5.372 -2.819 -4.408 1.00 0.00 N ATOM 532 CA VAL A 40 5.953 -4.033 -5.068 1.00 0.00 C ATOM 533 C VAL A 40 4.914 -5.115 -5.216 1.00 0.00 C ATOM 534 O VAL A 40 4.116 -5.363 -4.343 1.00 0.00 O ATOM 535 CB VAL A 40 7.131 -4.572 -4.276 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.860 -4.429 -2.780 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.348 -6.056 -4.600 1.00 0.00 C ATOM 0 H VAL A 40 5.351 -2.831 -3.388 1.00 0.00 H new ATOM 0 HA VAL A 40 6.298 -3.732 -6.057 1.00 0.00 H new ATOM 0 HB VAL A 40 8.021 -4.004 -4.547 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.709 -4.818 -2.218 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.714 -3.377 -2.536 1.00 0.00 H new ATOM 0 HG13 VAL A 40 5.963 -4.990 -2.517 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.195 -6.433 -4.027 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.453 -6.620 -4.339 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.551 -6.170 -5.665 1.00 0.00 H new ATOM 547 N THR A 41 4.967 -5.737 -6.323 1.00 0.00 N ATOM 548 CA THR A 41 4.005 -6.816 -6.611 1.00 0.00 C ATOM 549 C THR A 41 4.064 -7.902 -5.535 1.00 0.00 C ATOM 550 O THR A 41 5.108 -8.175 -4.978 1.00 0.00 O ATOM 551 CB THR A 41 4.330 -7.422 -7.968 1.00 0.00 C ATOM 552 OG1 THR A 41 3.199 -8.213 -8.296 1.00 0.00 O ATOM 553 CG2 THR A 41 5.495 -8.410 -7.875 1.00 0.00 C ATOM 0 H THR A 41 5.644 -5.550 -7.063 1.00 0.00 H new ATOM 0 HA THR A 41 2.999 -6.398 -6.618 1.00 0.00 H new ATOM 0 HB THR A 41 4.575 -6.631 -8.677 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.338 -8.637 -9.168 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.701 -8.824 -8.862 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.381 -7.894 -7.506 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.234 -9.217 -7.190 1.00 0.00 H new ATOM 561 N GLY A 42 2.940 -8.502 -5.275 1.00 0.00 N ATOM 562 CA GLY A 42 2.894 -9.561 -4.232 1.00 0.00 C ATOM 563 C GLY A 42 1.457 -9.752 -3.745 1.00 0.00 C ATOM 564 O GLY A 42 0.526 -9.699 -4.523 1.00 0.00 O ATOM 0 H GLY A 42 2.052 -8.306 -5.738 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.278 -10.498 -4.636 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.537 -9.288 -3.395 1.00 0.00 H new ATOM 568 N GLU A 43 1.305 -9.968 -2.469 1.00 0.00 N ATOM 569 CA GLU A 43 -0.067 -10.159 -1.919 1.00 0.00 C ATOM 570 C GLU A 43 -0.153 -9.588 -0.498 1.00 0.00 C ATOM 571 O GLU A 43 0.367 -10.168 0.435 1.00 0.00 O ATOM 572 CB GLU A 43 -0.382 -11.656 -1.890 1.00 0.00 C ATOM 573 CG GLU A 43 -0.263 -12.217 -3.310 1.00 0.00 C ATOM 574 CD GLU A 43 -0.870 -13.622 -3.355 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.260 -14.494 -2.758 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.905 -13.744 -3.987 1.00 0.00 O ATOM 0 H GLU A 43 2.063 -10.020 -1.788 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.787 -9.637 -2.549 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.307 -12.173 -1.222 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.387 -11.822 -1.502 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -0.777 -11.564 -4.015 1.00 0.00 H new ATOM 0 HG3 GLU A 43 0.784 -12.251 -3.613 1.00 0.00 H new ATOM 583 N GLY A 44 -0.815 -8.462 -0.372 1.00 0.00 N ATOM 584 CA GLY A 44 -0.931 -7.812 0.973 1.00 0.00 C ATOM 585 C GLY A 44 -2.357 -7.934 1.524 1.00 0.00 C ATOM 586 O GLY A 44 -3.102 -8.814 1.139 1.00 0.00 O ATOM 0 H GLY A 44 -1.277 -7.968 -1.136 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.229 -8.276 1.666 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.656 -6.760 0.897 1.00 0.00 H new ATOM 590 N THR A 45 -2.701 -7.033 2.416 1.00 0.00 N ATOM 591 CA THR A 45 -4.062 -7.073 3.037 1.00 0.00 C ATOM 592 C THR A 45 -4.698 -5.652 3.009 1.00 0.00 C ATOM 593 O THR A 45 -3.997 -4.668 2.943 1.00 0.00 O ATOM 594 CB THR A 45 -3.890 -7.567 4.487 1.00 0.00 C ATOM 595 OG1 THR A 45 -4.848 -8.602 4.647 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.275 -6.505 5.525 1.00 0.00 C ATOM 0 H THR A 45 -2.099 -6.275 2.739 1.00 0.00 H new ATOM 0 HA THR A 45 -4.724 -7.742 2.488 1.00 0.00 H new ATOM 0 HB THR A 45 -2.849 -7.852 4.639 1.00 0.00 H new ATOM 0 HG1 THR A 45 -4.790 -8.964 5.556 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.134 -6.908 6.528 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.645 -5.625 5.396 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.320 -6.226 5.390 1.00 0.00 H new ATOM 604 N PRO A 46 -6.022 -5.577 3.054 1.00 0.00 N ATOM 605 CA PRO A 46 -6.714 -4.280 3.124 1.00 0.00 C ATOM 606 C PRO A 46 -6.193 -3.440 4.293 1.00 0.00 C ATOM 607 O PRO A 46 -5.524 -3.949 5.171 1.00 0.00 O ATOM 608 CB PRO A 46 -8.188 -4.640 3.374 1.00 0.00 C ATOM 609 CG PRO A 46 -8.316 -6.188 3.254 1.00 0.00 C ATOM 610 CD PRO A 46 -6.910 -6.750 3.037 1.00 0.00 C ATOM 0 HA PRO A 46 -6.561 -3.695 2.217 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.503 -4.304 4.362 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.833 -4.144 2.648 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.761 -6.607 4.156 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.968 -6.456 2.423 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.643 -7.458 3.821 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.841 -7.283 2.089 1.00 0.00 H new ATOM 618 N GLU A 47 -6.509 -2.169 4.285 1.00 0.00 N ATOM 619 CA GLU A 47 -6.078 -1.311 5.405 1.00 0.00 C ATOM 620 C GLU A 47 -7.151 -1.288 6.534 1.00 0.00 C ATOM 621 O GLU A 47 -6.807 -1.375 7.696 1.00 0.00 O ATOM 622 CB GLU A 47 -5.760 0.113 4.891 1.00 0.00 C ATOM 623 CG GLU A 47 -6.216 1.167 5.913 1.00 0.00 C ATOM 624 CD GLU A 47 -5.632 2.527 5.526 1.00 0.00 C ATOM 625 OE1 GLU A 47 -5.613 2.789 4.335 1.00 0.00 O ATOM 626 OE2 GLU A 47 -5.233 3.225 6.444 1.00 0.00 O ATOM 0 H GLU A 47 -7.043 -1.701 3.553 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.167 -1.727 5.836 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.689 0.211 4.712 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.260 0.282 3.937 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -7.304 1.219 5.939 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -5.886 0.887 6.914 1.00 0.00 H new