USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 278 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 5 GLN : amide:sc= -0.36 K(o=-0.36,f=-1.1!) USER MOD Single : A 8 THR OG1 : rot -31:sc= 0.0323 USER MOD Single : A 9 SER OG : rot -112:sc= 0.105 USER MOD Single : A 12 SER OG : rot 180:sc= -1.69! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.03 K(o=-1,f=-0.33) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0.00021) USER MOD Single : B 4 GLN : amide:sc= -0.118 K(o=-0.12,f=-0.92) USER MOD Single : B 5 HIS : no HD1:sc= -1.09 K(o=-1.1,f=-2) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -3.740 2.425 1.913 1.00 0.00 N ATOM 40 CA GLN A 5 -2.855 1.289 2.289 1.00 0.00 C ATOM 41 C GLN A 5 -1.402 1.647 1.986 1.00 0.00 C ATOM 42 O GLN A 5 -0.676 2.126 2.833 1.00 0.00 O ATOM 43 CB GLN A 5 -3.252 0.048 1.488 1.00 0.00 C ATOM 44 CG GLN A 5 -2.200 -1.044 1.683 1.00 0.00 C ATOM 45 CD GLN A 5 -2.673 -2.336 1.014 1.00 0.00 C ATOM 46 OE1 GLN A 5 -3.554 -2.312 0.176 1.00 0.00 O ATOM 47 NE2 GLN A 5 -2.124 -3.471 1.351 1.00 0.00 N ATOM 0 HA GLN A 5 -2.962 1.085 3.354 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.228 -0.311 1.814 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.340 0.298 0.431 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.249 -0.728 1.255 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.030 -1.214 2.746 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -1.385 -3.491 2.054 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.434 -4.338 0.912 1.00 0.00 H new ATOM 56 N CYS A 6 -0.975 1.410 0.781 1.00 0.00 N ATOM 57 CA CYS A 6 0.432 1.727 0.409 1.00 0.00 C ATOM 58 C CYS A 6 0.448 2.640 -0.819 1.00 0.00 C ATOM 59 O CYS A 6 1.192 2.425 -1.756 1.00 0.00 O ATOM 60 CB CYS A 6 1.177 0.429 0.092 1.00 0.00 C ATOM 61 SG CYS A 6 1.423 -0.513 1.617 1.00 0.00 S ATOM 0 H CYS A 6 -1.541 1.009 0.033 1.00 0.00 H new ATOM 0 HA CYS A 6 0.921 2.235 1.240 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.609 -0.163 -0.626 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.139 0.653 -0.369 1.00 0.00 H new ATOM 66 N CYS A 7 -0.364 3.663 -0.819 1.00 0.00 N ATOM 67 CA CYS A 7 -0.393 4.592 -1.983 1.00 0.00 C ATOM 68 C CYS A 7 0.061 5.981 -1.529 1.00 0.00 C ATOM 69 O CYS A 7 1.143 6.429 -1.855 1.00 0.00 O ATOM 70 CB CYS A 7 -1.818 4.673 -2.539 1.00 0.00 C ATOM 71 SG CYS A 7 -1.861 5.824 -3.935 1.00 0.00 S ATOM 0 H CYS A 7 -1.008 3.895 -0.063 1.00 0.00 H new ATOM 0 HA CYS A 7 0.276 4.225 -2.762 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.151 3.686 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.505 5.004 -1.760 1.00 0.00 H new ATOM 76 N THR A 8 -0.754 6.667 -0.773 1.00 0.00 N ATOM 77 CA THR A 8 -0.365 8.022 -0.296 1.00 0.00 C ATOM 78 C THR A 8 0.791 7.895 0.698 1.00 0.00 C ATOM 79 O THR A 8 1.493 8.848 0.975 1.00 0.00 O ATOM 80 CB THR A 8 -1.559 8.688 0.392 1.00 0.00 C ATOM 81 OG1 THR A 8 -1.205 10.011 0.770 1.00 0.00 O ATOM 82 CG2 THR A 8 -1.949 7.888 1.636 1.00 0.00 C ATOM 0 H THR A 8 -1.672 6.346 -0.466 1.00 0.00 H new ATOM 0 HA THR A 8 -0.053 8.631 -1.145 1.00 0.00 H new ATOM 0 HB THR A 8 -2.404 8.717 -0.296 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.246 10.049 0.969 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.799 8.365 2.123 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.220 6.873 1.346 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.106 7.855 2.327 1.00 0.00 H new ATOM 90 N SER A 9 0.997 6.723 1.235 1.00 0.00 N ATOM 91 CA SER A 9 2.109 6.532 2.209 1.00 0.00 C ATOM 92 C SER A 9 3.096 5.501 1.656 1.00 0.00 C ATOM 93 O SER A 9 2.996 5.081 0.520 1.00 0.00 O ATOM 94 CB SER A 9 1.543 6.036 3.539 1.00 0.00 C ATOM 95 OG SER A 9 2.567 6.062 4.524 1.00 0.00 O ATOM 0 H SER A 9 0.443 5.889 1.041 1.00 0.00 H new ATOM 0 HA SER A 9 2.623 7.480 2.366 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.708 6.664 3.849 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.155 5.023 3.427 1.00 0.00 H new ATOM 0 HG SER A 9 2.797 5.145 4.781 1.00 0.00 H new ATOM 101 N ILE A 10 4.049 5.089 2.447 1.00 0.00 N ATOM 102 CA ILE A 10 5.036 4.086 1.957 1.00 0.00 C ATOM 103 C ILE A 10 5.178 2.960 2.985 1.00 0.00 C ATOM 104 O ILE A 10 5.728 3.144 4.052 1.00 0.00 O ATOM 105 CB ILE A 10 6.398 4.757 1.748 1.00 0.00 C ATOM 106 CG1 ILE A 10 6.200 6.239 1.413 1.00 0.00 C ATOM 107 CG2 ILE A 10 7.128 4.071 0.591 1.00 0.00 C ATOM 108 CD1 ILE A 10 7.555 6.874 1.095 1.00 0.00 C ATOM 0 H ILE A 10 4.186 5.402 3.408 1.00 0.00 H new ATOM 0 HA ILE A 10 4.686 3.674 1.010 1.00 0.00 H new ATOM 0 HB ILE A 10 6.987 4.669 2.661 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.528 6.344 0.561 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.733 6.754 2.253 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.097 4.546 0.440 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.273 3.017 0.827 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.534 4.161 -0.318 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.416 7.928 0.856 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.212 6.781 1.960 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.004 6.365 0.242 1.00 0.00 H new ATOM 120 N CYS A 11 4.686 1.793 2.669 1.00 0.00 N ATOM 121 CA CYS A 11 4.794 0.652 3.624 1.00 0.00 C ATOM 122 C CYS A 11 5.783 -0.371 3.074 1.00 0.00 C ATOM 123 O CYS A 11 6.542 -0.093 2.167 1.00 0.00 O ATOM 124 CB CYS A 11 3.430 -0.031 3.828 1.00 0.00 C ATOM 125 SG CYS A 11 2.117 0.849 2.938 1.00 0.00 S ATOM 0 H CYS A 11 4.214 1.580 1.790 1.00 0.00 H new ATOM 0 HA CYS A 11 5.137 1.038 4.584 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.481 -1.063 3.480 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.193 -0.065 4.891 1.00 0.00 H new ATOM 130 N SER A 12 5.776 -1.555 3.614 1.00 0.00 N ATOM 131 CA SER A 12 6.712 -2.602 3.125 1.00 0.00 C ATOM 132 C SER A 12 5.958 -3.921 2.964 1.00 0.00 C ATOM 133 O SER A 12 4.743 -3.973 3.047 1.00 0.00 O ATOM 134 CB SER A 12 7.848 -2.783 4.131 1.00 0.00 C ATOM 135 OG SER A 12 8.604 -3.935 3.782 1.00 0.00 O ATOM 0 H SER A 12 5.161 -1.844 4.375 1.00 0.00 H new ATOM 0 HA SER A 12 7.126 -2.299 2.163 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.489 -1.901 4.136 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.444 -2.890 5.138 1.00 0.00 H new ATOM 0 HG SER A 12 9.335 -4.054 4.424 1.00 0.00 H new ATOM 141 N LEU A 13 6.672 -4.993 2.745 1.00 0.00 N ATOM 142 CA LEU A 13 5.999 -6.314 2.574 1.00 0.00 C ATOM 143 C LEU A 13 5.412 -6.810 3.898 1.00 0.00 C ATOM 144 O LEU A 13 4.938 -7.924 3.994 1.00 0.00 O ATOM 145 CB LEU A 13 6.974 -7.363 2.001 1.00 0.00 C ATOM 146 CG LEU A 13 8.346 -7.333 2.703 1.00 0.00 C ATOM 147 CD1 LEU A 13 9.269 -6.338 1.998 1.00 0.00 C ATOM 148 CD2 LEU A 13 8.197 -6.945 4.178 1.00 0.00 C ATOM 0 H LEU A 13 7.690 -5.011 2.677 1.00 0.00 H new ATOM 0 HA LEU A 13 5.183 -6.175 1.865 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.537 -8.356 2.105 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.110 -7.184 0.934 1.00 0.00 H new ATOM 0 HG LEU A 13 8.779 -8.332 2.651 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.237 -6.322 2.499 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.403 -6.639 0.959 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.826 -5.343 2.033 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.179 -6.931 4.651 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.745 -5.956 4.250 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.561 -7.672 4.683 1.00 0.00 H new ATOM 160 N TYR A 14 5.411 -5.992 4.909 1.00 0.00 N ATOM 161 CA TYR A 14 4.827 -6.414 6.199 1.00 0.00 C ATOM 162 C TYR A 14 3.381 -5.962 6.226 1.00 0.00 C ATOM 163 O TYR A 14 2.478 -6.711 6.539 1.00 0.00 O ATOM 164 CB TYR A 14 5.586 -5.735 7.317 1.00 0.00 C ATOM 165 CG TYR A 14 6.368 -6.763 8.089 1.00 0.00 C ATOM 166 CD1 TYR A 14 6.972 -7.834 7.416 1.00 0.00 C ATOM 167 CD2 TYR A 14 6.492 -6.648 9.476 1.00 0.00 C ATOM 168 CE1 TYR A 14 7.700 -8.791 8.134 1.00 0.00 C ATOM 169 CE2 TYR A 14 7.219 -7.604 10.197 1.00 0.00 C ATOM 170 CZ TYR A 14 7.823 -8.676 9.526 1.00 0.00 C ATOM 171 OH TYR A 14 8.542 -9.619 10.235 1.00 0.00 O ATOM 0 H TYR A 14 5.792 -5.046 4.893 1.00 0.00 H new ATOM 0 HA TYR A 14 4.887 -7.496 6.320 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.259 -4.982 6.908 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.893 -5.217 7.980 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.876 -7.921 6.344 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.027 -5.821 9.993 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.166 -9.616 7.616 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.314 -7.515 11.269 1.00 0.00 H new ATOM 0 HH TYR A 14 8.530 -9.391 11.188 1.00 0.00 H new ATOM 181 N GLN A 15 3.158 -4.738 5.869 1.00 0.00 N ATOM 182 CA GLN A 15 1.770 -4.224 5.836 1.00 0.00 C ATOM 183 C GLN A 15 1.049 -4.948 4.714 1.00 0.00 C ATOM 184 O GLN A 15 -0.151 -5.136 4.735 1.00 0.00 O ATOM 185 CB GLN A 15 1.777 -2.720 5.575 1.00 0.00 C ATOM 186 CG GLN A 15 1.807 -1.990 6.914 1.00 0.00 C ATOM 187 CD GLN A 15 3.132 -2.274 7.622 1.00 0.00 C ATOM 188 OE1 GLN A 15 3.151 -2.612 8.789 1.00 0.00 O ATOM 189 NE2 GLN A 15 4.251 -2.153 6.962 1.00 0.00 N ATOM 0 H GLN A 15 3.878 -4.068 5.598 1.00 0.00 H new ATOM 0 HA GLN A 15 1.269 -4.397 6.789 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.645 -2.445 4.975 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.893 -2.431 5.007 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.689 -0.918 6.758 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.973 -2.316 7.536 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.237 -1.869 5.982 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.140 -2.342 7.426 1.00 0.00 H new ATOM 198 N LEU A 16 1.798 -5.388 3.743 1.00 0.00 N ATOM 199 CA LEU A 16 1.196 -6.140 2.619 1.00 0.00 C ATOM 200 C LEU A 16 0.882 -7.551 3.110 1.00 0.00 C ATOM 201 O LEU A 16 -0.107 -8.149 2.731 1.00 0.00 O ATOM 202 CB LEU A 16 2.191 -6.211 1.458 1.00 0.00 C ATOM 203 CG LEU A 16 2.480 -4.801 0.942 1.00 0.00 C ATOM 204 CD1 LEU A 16 3.645 -4.847 -0.049 1.00 0.00 C ATOM 205 CD2 LEU A 16 1.235 -4.255 0.241 1.00 0.00 C ATOM 0 H LEU A 16 2.808 -5.256 3.683 1.00 0.00 H new ATOM 0 HA LEU A 16 0.287 -5.646 2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.116 -6.685 1.787 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.785 -6.827 0.655 1.00 0.00 H new ATOM 0 HG LEU A 16 2.743 -4.153 1.778 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.850 -3.841 -0.416 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.531 -5.239 0.449 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.384 -5.493 -0.887 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.437 -3.250 -0.128 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.975 -4.903 -0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.405 -4.222 0.947 1.00 0.00 H new ATOM 217 N GLU A 17 1.713 -8.089 3.969 1.00 0.00 N ATOM 218 CA GLU A 17 1.441 -9.460 4.479 1.00 0.00 C ATOM 219 C GLU A 17 0.373 -9.392 5.573 1.00 0.00 C ATOM 220 O GLU A 17 -0.070 -10.402 6.082 1.00 0.00 O ATOM 221 CB GLU A 17 2.732 -10.083 5.027 1.00 0.00 C ATOM 222 CG GLU A 17 3.042 -9.530 6.418 1.00 0.00 C ATOM 223 CD GLU A 17 2.977 -10.663 7.444 1.00 0.00 C ATOM 224 OE1 GLU A 17 3.864 -11.501 7.429 1.00 0.00 O ATOM 225 OE2 GLU A 17 2.041 -10.675 8.226 1.00 0.00 O ATOM 0 H GLU A 17 2.555 -7.642 4.332 1.00 0.00 H new ATOM 0 HA GLU A 17 1.077 -10.086 3.664 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.629 -11.167 5.074 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.561 -9.871 4.351 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.032 -9.073 6.427 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.328 -8.749 6.678 1.00 0.00 H new ATOM 232 N ASN A 18 -0.053 -8.208 5.935 1.00 0.00 N ATOM 233 CA ASN A 18 -1.099 -8.091 6.986 1.00 0.00 C ATOM 234 C ASN A 18 -2.477 -8.327 6.357 1.00 0.00 C ATOM 235 O ASN A 18 -3.481 -8.360 7.040 1.00 0.00 O ATOM 236 CB ASN A 18 -1.058 -6.689 7.605 1.00 0.00 C ATOM 237 CG ASN A 18 -1.173 -6.797 9.127 1.00 0.00 C ATOM 238 OD1 ASN A 18 -2.259 -6.919 9.659 1.00 0.00 O ATOM 239 ND2 ASN A 18 -0.092 -6.756 9.855 1.00 0.00 N ATOM 0 H ASN A 18 0.278 -7.324 5.548 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.915 -8.833 7.763 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.128 -6.188 7.335 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.873 -6.082 7.211 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.158 -6.826 10.870 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.820 -6.654 9.409 1.00 0.00 H new ATOM 246 N TYR A 19 -2.533 -8.486 5.059 1.00 0.00 N ATOM 247 CA TYR A 19 -3.852 -8.712 4.393 1.00 0.00 C ATOM 248 C TYR A 19 -3.993 -10.181 3.980 1.00 0.00 C ATOM 249 O TYR A 19 -5.062 -10.627 3.616 1.00 0.00 O ATOM 250 CB TYR A 19 -3.949 -7.837 3.142 1.00 0.00 C ATOM 251 CG TYR A 19 -4.091 -6.385 3.534 1.00 0.00 C ATOM 252 CD1 TYR A 19 -3.037 -5.726 4.180 1.00 0.00 C ATOM 253 CD2 TYR A 19 -5.274 -5.694 3.239 1.00 0.00 C ATOM 254 CE1 TYR A 19 -3.165 -4.376 4.532 1.00 0.00 C ATOM 255 CE2 TYR A 19 -5.402 -4.342 3.589 1.00 0.00 C ATOM 256 CZ TYR A 19 -4.348 -3.683 4.237 1.00 0.00 C ATOM 257 OH TYR A 19 -4.472 -2.352 4.581 1.00 0.00 O ATOM 0 H TYR A 19 -1.727 -8.469 4.434 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.646 -8.455 5.094 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.060 -7.970 2.526 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.804 -8.144 2.539 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.125 -6.259 4.407 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.087 -6.203 2.742 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.352 -3.869 5.031 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -6.313 -3.809 3.359 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.353 -2.023 4.304 1.00 0.00 H new ATOM 267 N CYS A 20 -2.928 -10.937 4.020 1.00 0.00 N ATOM 268 CA CYS A 20 -3.024 -12.369 3.612 1.00 0.00 C ATOM 269 C CYS A 20 -2.941 -13.274 4.839 1.00 0.00 C ATOM 270 O CYS A 20 -3.075 -12.834 5.964 1.00 0.00 O ATOM 271 CB CYS A 20 -1.876 -12.715 2.662 1.00 0.00 C ATOM 272 SG CYS A 20 -1.730 -11.428 1.401 1.00 0.00 S ATOM 0 H CYS A 20 -2.002 -10.628 4.315 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.979 -12.524 3.111 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.943 -12.802 3.218 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.058 -13.681 2.192 1.00 0.00 H new ATOM 277 N ASN A 21 -2.722 -14.541 4.626 1.00 0.00 N ATOM 278 CA ASN A 21 -2.630 -15.488 5.774 1.00 0.00 C ATOM 279 C ASN A 21 -1.924 -16.771 5.330 1.00 0.00 C ATOM 280 O ASN A 21 -2.601 -17.656 4.832 1.00 0.00 O ATOM 281 CB ASN A 21 -4.038 -15.827 6.268 1.00 0.00 C ATOM 282 CG ASN A 21 -4.059 -15.815 7.797 1.00 0.00 C ATOM 283 OD1 ASN A 21 -4.024 -14.765 8.407 1.00 0.00 O ATOM 284 ND2 ASN A 21 -4.113 -16.946 8.446 1.00 0.00 N ATOM 285 OXT ASN A 21 -0.717 -16.848 5.496 1.00 0.00 O ATOM 0 H ASN A 21 -2.602 -14.963 3.705 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.061 -15.024 6.580 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.755 -15.105 5.878 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.339 -16.807 5.897 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.126 -16.949 9.466 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.142 -17.827 7.933 1.00 0.00 H new ATOM 345 N GLN B 4 8.738 2.051 -1.924 1.00 0.00 N ATOM 346 CA GLN B 4 7.893 1.589 -3.062 1.00 0.00 C ATOM 347 C GLN B 4 6.636 2.458 -3.151 1.00 0.00 C ATOM 348 O GLN B 4 6.319 3.203 -2.245 1.00 0.00 O ATOM 349 CB GLN B 4 7.491 0.128 -2.844 1.00 0.00 C ATOM 350 CG GLN B 4 7.707 -0.653 -4.141 1.00 0.00 C ATOM 351 CD GLN B 4 7.194 -2.083 -3.968 1.00 0.00 C ATOM 352 OE1 GLN B 4 7.131 -2.591 -2.866 1.00 0.00 O ATOM 353 NE2 GLN B 4 6.821 -2.758 -5.021 1.00 0.00 N ATOM 0 HA GLN B 4 8.459 1.673 -3.990 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.084 -0.308 -2.040 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.446 0.068 -2.539 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.184 -0.165 -4.963 1.00 0.00 H new ATOM 0 HG3 GLN B 4 8.766 -0.664 -4.399 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.874 -2.331 -5.946 1.00 0.00 H new ATOM 0 HE22 GLN B 4 6.476 -3.713 -4.919 1.00 0.00 H new ATOM 362 N HIS B 5 5.917 2.368 -4.237 1.00 0.00 N ATOM 363 CA HIS B 5 4.682 3.190 -4.385 1.00 0.00 C ATOM 364 C HIS B 5 3.635 2.402 -5.176 1.00 0.00 C ATOM 365 O HIS B 5 3.720 2.276 -6.382 1.00 0.00 O ATOM 366 CB HIS B 5 5.016 4.483 -5.136 1.00 0.00 C ATOM 367 CG HIS B 5 6.124 5.207 -4.423 1.00 0.00 C ATOM 368 ND1 HIS B 5 7.449 4.952 -4.708 1.00 0.00 N ATOM 369 CD2 HIS B 5 6.092 6.170 -3.453 1.00 0.00 C ATOM 370 CE1 HIS B 5 8.174 5.752 -3.913 1.00 0.00 C ATOM 371 NE2 HIS B 5 7.387 6.516 -3.128 1.00 0.00 N ATOM 0 H HIS B 5 6.131 1.761 -5.028 1.00 0.00 H new ATOM 0 HA HIS B 5 4.288 3.432 -3.398 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.316 4.255 -6.159 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.133 5.119 -5.197 1.00 0.00 H new ATOM 0 HD2 HIS B 5 5.200 6.591 -3.014 1.00 0.00 H new ATOM 0 HE1 HIS B 5 9.254 5.781 -3.902 1.00 0.00 H new ATOM 0 HE2 HIS B 5 7.687 7.205 -2.438 1.00 0.00 H new ATOM 379 N LEU B 6 2.649 1.869 -4.508 1.00 0.00 N ATOM 380 CA LEU B 6 1.599 1.088 -5.223 1.00 0.00 C ATOM 381 C LEU B 6 0.223 1.681 -4.910 1.00 0.00 C ATOM 382 O LEU B 6 -0.088 1.986 -3.775 1.00 0.00 O ATOM 383 CB LEU B 6 1.647 -0.370 -4.761 1.00 0.00 C ATOM 384 CG LEU B 6 3.102 -0.789 -4.551 1.00 0.00 C ATOM 385 CD1 LEU B 6 3.548 -0.391 -3.143 1.00 0.00 C ATOM 386 CD2 LEU B 6 3.224 -2.307 -4.713 1.00 0.00 C ATOM 0 H LEU B 6 2.525 1.940 -3.498 1.00 0.00 H new ATOM 0 HA LEU B 6 1.777 1.133 -6.297 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.086 -0.488 -3.834 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.175 -1.014 -5.503 1.00 0.00 H new ATOM 0 HG LEU B 6 3.733 -0.292 -5.288 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.585 -0.689 -2.992 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.460 0.689 -3.025 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.917 -0.889 -2.407 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.261 -2.607 -4.563 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.593 -2.803 -3.976 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.905 -2.593 -5.715 1.00 0.00 H new ATOM 398 N CYS B 7 -0.603 1.853 -5.906 1.00 0.00 N ATOM 399 CA CYS B 7 -1.953 2.432 -5.658 1.00 0.00 C ATOM 400 C CYS B 7 -3.025 1.571 -6.330 1.00 0.00 C ATOM 401 O CYS B 7 -4.156 1.987 -6.484 1.00 0.00 O ATOM 402 CB CYS B 7 -2.009 3.850 -6.230 1.00 0.00 C ATOM 403 SG CYS B 7 -0.799 4.895 -5.382 1.00 0.00 S ATOM 0 H CYS B 7 -0.402 1.618 -6.878 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.138 2.459 -4.584 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.801 3.830 -7.300 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.010 4.263 -6.108 1.00 0.00 H new ATOM 408 N GLY B 8 -2.688 0.375 -6.732 1.00 0.00 N ATOM 409 CA GLY B 8 -3.706 -0.494 -7.390 1.00 0.00 C ATOM 410 C GLY B 8 -3.042 -1.757 -7.940 1.00 0.00 C ATOM 411 O GLY B 8 -2.483 -2.548 -7.207 1.00 0.00 O ATOM 0 H GLY B 8 -1.759 -0.036 -6.634 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.482 -0.764 -6.674 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.193 0.051 -8.198 1.00 0.00 H new ATOM 415 N SER B 9 -3.109 -1.955 -9.230 1.00 0.00 N ATOM 416 CA SER B 9 -2.492 -3.169 -9.836 1.00 0.00 C ATOM 417 C SER B 9 -1.122 -3.420 -9.204 1.00 0.00 C ATOM 418 O SER B 9 -0.708 -4.548 -9.024 1.00 0.00 O ATOM 419 CB SER B 9 -2.325 -2.956 -11.341 1.00 0.00 C ATOM 420 OG SER B 9 -3.593 -3.071 -11.974 1.00 0.00 O ATOM 0 H SER B 9 -3.566 -1.326 -9.891 1.00 0.00 H new ATOM 0 HA SER B 9 -3.136 -4.030 -9.657 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.896 -1.973 -11.536 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.633 -3.692 -11.750 1.00 0.00 H new ATOM 0 HG SER B 9 -3.491 -2.933 -12.939 1.00 0.00 H new ATOM 426 N ASP B 10 -0.414 -2.378 -8.865 1.00 0.00 N ATOM 427 CA ASP B 10 0.926 -2.561 -8.245 1.00 0.00 C ATOM 428 C ASP B 10 0.757 -2.984 -6.788 1.00 0.00 C ATOM 429 O ASP B 10 1.569 -3.700 -6.237 1.00 0.00 O ATOM 430 CB ASP B 10 1.705 -1.247 -8.314 1.00 0.00 C ATOM 431 CG ASP B 10 2.686 -1.295 -9.486 1.00 0.00 C ATOM 432 OD1 ASP B 10 2.275 -1.700 -10.561 1.00 0.00 O ATOM 433 OD2 ASP B 10 3.832 -0.926 -9.290 1.00 0.00 O ATOM 0 H ASP B 10 -0.706 -1.409 -8.991 1.00 0.00 H new ATOM 0 HA ASP B 10 1.475 -3.333 -8.784 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.017 -0.410 -8.436 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.244 -1.083 -7.381 1.00 0.00 H new ATOM 438 N LEU B 11 -0.300 -2.553 -6.164 1.00 0.00 N ATOM 439 CA LEU B 11 -0.535 -2.935 -4.744 1.00 0.00 C ATOM 440 C LEU B 11 -0.731 -4.445 -4.662 1.00 0.00 C ATOM 441 O LEU B 11 0.054 -5.154 -4.065 1.00 0.00 O ATOM 442 CB LEU B 11 -1.783 -2.218 -4.217 1.00 0.00 C ATOM 443 CG LEU B 11 -1.365 -1.000 -3.390 1.00 0.00 C ATOM 444 CD1 LEU B 11 -2.608 -0.238 -2.929 1.00 0.00 C ATOM 445 CD2 LEU B 11 -0.575 -1.463 -2.166 1.00 0.00 C ATOM 0 H LEU B 11 -1.014 -1.951 -6.575 1.00 0.00 H new ATOM 0 HA LEU B 11 0.322 -2.645 -4.137 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.414 -1.906 -5.049 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.375 -2.899 -3.606 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.745 -0.346 -4.002 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.306 0.628 -2.341 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -3.175 0.094 -3.799 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.230 -0.892 -2.318 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.277 -0.596 -1.576 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.198 -2.119 -1.558 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.314 -2.005 -2.490 1.00 0.00 H new ATOM 457 N VAL B 12 -1.767 -4.940 -5.269 1.00 0.00 N ATOM 458 CA VAL B 12 -2.014 -6.409 -5.242 1.00 0.00 C ATOM 459 C VAL B 12 -0.777 -7.123 -5.772 1.00 0.00 C ATOM 460 O VAL B 12 -0.475 -8.238 -5.392 1.00 0.00 O ATOM 461 CB VAL B 12 -3.222 -6.747 -6.115 1.00 0.00 C ATOM 462 CG1 VAL B 12 -2.998 -6.211 -7.531 1.00 0.00 C ATOM 463 CG2 VAL B 12 -3.399 -8.266 -6.171 1.00 0.00 C ATOM 0 H VAL B 12 -2.457 -4.393 -5.784 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.218 -6.732 -4.221 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.115 -6.289 -5.690 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.860 -6.453 -8.152 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.869 -5.129 -7.494 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.105 -6.669 -7.956 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.260 -8.509 -6.793 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.504 -8.721 -6.596 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.559 -8.651 -5.164 1.00 0.00 H new ATOM 473 N GLU B 13 -0.047 -6.479 -6.633 1.00 0.00 N ATOM 474 CA GLU B 13 1.186 -7.108 -7.171 1.00 0.00 C ATOM 475 C GLU B 13 2.118 -7.381 -5.993 1.00 0.00 C ATOM 476 O GLU B 13 2.889 -8.321 -5.995 1.00 0.00 O ATOM 477 CB GLU B 13 1.861 -6.156 -8.163 1.00 0.00 C ATOM 478 CG GLU B 13 2.393 -6.952 -9.359 1.00 0.00 C ATOM 479 CD GLU B 13 1.252 -7.232 -10.340 1.00 0.00 C ATOM 480 OE1 GLU B 13 0.994 -6.381 -11.176 1.00 0.00 O ATOM 481 OE2 GLU B 13 0.658 -8.292 -10.241 1.00 0.00 O ATOM 0 H GLU B 13 -0.250 -5.545 -6.988 1.00 0.00 H new ATOM 0 HA GLU B 13 0.949 -8.036 -7.692 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.149 -5.403 -8.502 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.678 -5.625 -7.674 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.185 -6.393 -9.857 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.831 -7.890 -9.018 1.00 0.00 H new ATOM 488 N ALA B 14 2.030 -6.569 -4.973 1.00 0.00 N ATOM 489 CA ALA B 14 2.884 -6.775 -3.774 1.00 0.00 C ATOM 490 C ALA B 14 2.185 -7.760 -2.837 1.00 0.00 C ATOM 491 O ALA B 14 2.793 -8.336 -1.957 1.00 0.00 O ATOM 492 CB ALA B 14 3.089 -5.442 -3.052 1.00 0.00 C ATOM 0 H ALA B 14 1.399 -5.769 -4.922 1.00 0.00 H new ATOM 0 HA ALA B 14 3.854 -7.170 -4.075 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.715 -5.597 -2.174 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.575 -4.735 -3.724 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.123 -5.043 -2.743 1.00 0.00 H new ATOM 498 N LEU B 15 0.908 -7.965 -3.029 1.00 0.00 N ATOM 499 CA LEU B 15 0.169 -8.923 -2.161 1.00 0.00 C ATOM 500 C LEU B 15 0.222 -10.304 -2.810 1.00 0.00 C ATOM 501 O LEU B 15 0.026 -11.320 -2.170 1.00 0.00 O ATOM 502 CB LEU B 15 -1.289 -8.473 -2.028 1.00 0.00 C ATOM 503 CG LEU B 15 -1.418 -7.484 -0.867 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.621 -6.570 -1.108 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.618 -8.254 0.440 1.00 0.00 C ATOM 0 H LEU B 15 0.347 -7.510 -3.749 1.00 0.00 H new ATOM 0 HA LEU B 15 0.622 -8.958 -1.170 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.622 -8.006 -2.955 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.932 -9.336 -1.857 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.511 -6.883 -0.800 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.714 -5.865 -0.282 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.480 -6.021 -2.039 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.527 -7.172 -1.175 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.710 -7.550 1.267 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.525 -8.855 0.373 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.762 -8.906 0.613 1.00 0.00 H new ATOM 517 N TYR B 16 0.495 -10.339 -4.084 1.00 0.00 N ATOM 518 CA TYR B 16 0.575 -11.635 -4.810 1.00 0.00 C ATOM 519 C TYR B 16 2.016 -12.153 -4.738 1.00 0.00 C ATOM 520 O TYR B 16 2.273 -13.331 -4.889 1.00 0.00 O ATOM 521 CB TYR B 16 0.148 -11.400 -6.270 1.00 0.00 C ATOM 522 CG TYR B 16 0.880 -12.335 -7.209 1.00 0.00 C ATOM 523 CD1 TYR B 16 0.679 -13.719 -7.124 1.00 0.00 C ATOM 524 CD2 TYR B 16 1.757 -11.812 -8.169 1.00 0.00 C ATOM 525 CE1 TYR B 16 1.359 -14.580 -7.996 1.00 0.00 C ATOM 526 CE2 TYR B 16 2.435 -12.672 -9.041 1.00 0.00 C ATOM 527 CZ TYR B 16 2.235 -14.055 -8.956 1.00 0.00 C ATOM 528 OH TYR B 16 2.904 -14.901 -9.816 1.00 0.00 O ATOM 0 H TYR B 16 0.668 -9.515 -4.659 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.085 -12.378 -4.362 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -0.927 -11.551 -6.367 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.351 -10.366 -6.550 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.000 -14.122 -6.387 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.910 -10.745 -8.236 1.00 0.00 H new ATOM 0 HE1 TYR B 16 1.208 -15.647 -7.928 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.112 -12.269 -9.779 1.00 0.00 H new ATOM 0 HH TYR B 16 3.470 -14.374 -10.419 1.00 0.00 H new ATOM 538 N LEU B 17 2.954 -11.279 -4.506 1.00 0.00 N ATOM 539 CA LEU B 17 4.376 -11.712 -4.421 1.00 0.00 C ATOM 540 C LEU B 17 4.754 -11.902 -2.953 1.00 0.00 C ATOM 541 O LEU B 17 5.541 -12.759 -2.605 1.00 0.00 O ATOM 542 CB LEU B 17 5.264 -10.638 -5.051 1.00 0.00 C ATOM 543 CG LEU B 17 6.734 -10.978 -4.819 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.349 -11.498 -6.122 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.474 -9.718 -4.370 1.00 0.00 C ATOM 0 H LEU B 17 2.797 -10.280 -4.371 1.00 0.00 H new ATOM 0 HA LEU B 17 4.514 -12.653 -4.954 1.00 0.00 H new ATOM 0 HB2 LEU B 17 5.062 -10.568 -6.120 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.034 -9.664 -4.619 1.00 0.00 H new ATOM 0 HG LEU B 17 6.818 -11.746 -4.050 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.399 -11.741 -5.957 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.816 -12.392 -6.445 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.271 -10.731 -6.893 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.525 -9.954 -4.202 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.392 -8.953 -5.142 1.00 0.00 H new ATOM 0 HD23 LEU B 17 7.033 -9.347 -3.445 1.00 0.00 H new ATOM 557 N VAL B 18 4.184 -11.111 -2.094 1.00 0.00 N ATOM 558 CA VAL B 18 4.487 -11.239 -0.641 1.00 0.00 C ATOM 559 C VAL B 18 3.790 -12.481 -0.100 1.00 0.00 C ATOM 560 O VAL B 18 4.389 -13.316 0.550 1.00 0.00 O ATOM 561 CB VAL B 18 3.970 -9.999 0.098 1.00 0.00 C ATOM 562 CG1 VAL B 18 3.898 -10.283 1.601 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.919 -8.826 -0.148 1.00 0.00 C ATOM 0 H VAL B 18 3.518 -10.377 -2.334 1.00 0.00 H new ATOM 0 HA VAL B 18 5.563 -11.325 -0.492 1.00 0.00 H new ATOM 0 HB VAL B 18 2.975 -9.751 -0.272 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.530 -9.399 2.121 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.221 -11.118 1.781 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.892 -10.535 1.972 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.552 -7.944 0.377 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.913 -9.079 0.220 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.970 -8.617 -1.217 1.00 0.00 H new ATOM 573 N CYS B 19 2.529 -12.603 -0.369 1.00 0.00 N ATOM 574 CA CYS B 19 1.768 -13.784 0.120 1.00 0.00 C ATOM 575 C CYS B 19 1.957 -14.932 -0.873 1.00 0.00 C ATOM 576 O CYS B 19 2.308 -16.033 -0.497 1.00 0.00 O ATOM 577 CB CYS B 19 0.281 -13.417 0.243 1.00 0.00 C ATOM 578 SG CYS B 19 0.133 -11.653 0.661 1.00 0.00 S ATOM 0 H CYS B 19 1.984 -11.932 -0.911 1.00 0.00 H new ATOM 0 HA CYS B 19 2.131 -14.092 1.100 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.236 -13.626 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.194 -14.026 1.012 1.00 0.00 H new ATOM 583 N GLY B 20 1.750 -14.665 -2.138 1.00 0.00 N ATOM 584 CA GLY B 20 1.931 -15.707 -3.195 1.00 0.00 C ATOM 585 C GLY B 20 1.601 -17.101 -2.661 1.00 0.00 C ATOM 586 O GLY B 20 2.419 -17.750 -2.040 1.00 0.00 O ATOM 0 H GLY B 20 1.458 -13.753 -2.489 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.290 -15.480 -4.047 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.959 -15.687 -3.556 1.00 0.00 H new ATOM 590 N GLU B 21 0.415 -17.573 -2.916 1.00 0.00 N ATOM 591 CA GLU B 21 0.030 -18.931 -2.442 1.00 0.00 C ATOM 592 C GLU B 21 0.153 -19.016 -0.920 1.00 0.00 C ATOM 593 O GLU B 21 1.235 -19.036 -0.368 1.00 0.00 O ATOM 594 CB GLU B 21 0.943 -19.974 -3.088 1.00 0.00 C ATOM 595 CG GLU B 21 0.167 -21.279 -3.266 1.00 0.00 C ATOM 596 CD GLU B 21 1.114 -22.381 -3.744 1.00 0.00 C ATOM 597 OE1 GLU B 21 2.260 -22.372 -3.326 1.00 0.00 O ATOM 598 OE2 GLU B 21 0.676 -23.215 -4.520 1.00 0.00 O ATOM 0 H GLU B 21 -0.308 -17.075 -3.435 1.00 0.00 H new ATOM 0 HA GLU B 21 -1.005 -19.124 -2.723 1.00 0.00 H new ATOM 0 HB2 GLU B 21 1.300 -19.615 -4.053 1.00 0.00 H new ATOM 0 HB3 GLU B 21 1.822 -20.141 -2.465 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -0.297 -21.569 -2.323 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -0.638 -21.139 -3.988 1.00 0.00 H new ATOM 605 N ARG B 22 -0.962 -19.070 -0.248 1.00 0.00 N ATOM 606 CA ARG B 22 -0.963 -19.161 1.242 1.00 0.00 C ATOM 607 C ARG B 22 -2.316 -18.670 1.749 1.00 0.00 C ATOM 608 O ARG B 22 -2.769 -19.035 2.815 1.00 0.00 O ATOM 609 CB ARG B 22 0.151 -18.286 1.822 1.00 0.00 C ATOM 610 CG ARG B 22 1.281 -19.181 2.338 1.00 0.00 C ATOM 611 CD ARG B 22 1.779 -18.651 3.683 1.00 0.00 C ATOM 612 NE ARG B 22 2.892 -17.688 3.455 1.00 0.00 N ATOM 613 CZ ARG B 22 4.055 -18.120 3.049 1.00 0.00 C ATOM 614 NH1 ARG B 22 4.570 -19.196 3.577 1.00 0.00 N ATOM 615 NH2 ARG B 22 4.704 -17.475 2.120 1.00 0.00 N ATOM 0 H ARG B 22 -1.889 -19.055 -0.674 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.792 -20.192 1.552 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.530 -17.606 1.059 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.239 -17.670 2.632 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.926 -20.206 2.448 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.099 -19.203 1.618 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.965 -18.162 4.218 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.120 -19.477 4.308 1.00 0.00 H new ATOM 0 HE ARG B 22 2.746 -16.691 3.616 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.064 -19.699 4.306 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.479 -19.535 3.261 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.303 -16.632 1.710 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.613 -17.814 1.804 1.00 0.00 H new ATOM 629 N GLY B 23 -2.959 -17.840 0.978 1.00 0.00 N ATOM 630 CA GLY B 23 -4.288 -17.303 1.377 1.00 0.00 C ATOM 631 C GLY B 23 -4.510 -15.980 0.651 1.00 0.00 C ATOM 632 O GLY B 23 -5.202 -15.913 -0.347 1.00 0.00 O ATOM 0 H GLY B 23 -2.616 -17.507 0.077 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -5.076 -18.012 1.122 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.329 -17.155 2.456 1.00 0.00 H new ATOM 636 N PHE B 24 -3.908 -14.929 1.136 1.00 0.00 N ATOM 637 CA PHE B 24 -4.059 -13.607 0.470 1.00 0.00 C ATOM 638 C PHE B 24 -5.519 -13.409 0.052 1.00 0.00 C ATOM 639 O PHE B 24 -5.926 -13.787 -1.029 1.00 0.00 O ATOM 640 CB PHE B 24 -3.136 -13.572 -0.756 1.00 0.00 C ATOM 641 CG PHE B 24 -3.597 -12.531 -1.750 1.00 0.00 C ATOM 642 CD1 PHE B 24 -3.658 -11.182 -1.382 1.00 0.00 C ATOM 643 CD2 PHE B 24 -3.949 -12.920 -3.050 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.073 -10.220 -2.311 1.00 0.00 C ATOM 645 CE2 PHE B 24 -4.366 -11.959 -3.979 1.00 0.00 C ATOM 646 CZ PHE B 24 -4.428 -10.609 -3.611 1.00 0.00 C ATOM 0 H PHE B 24 -3.317 -14.930 1.967 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.785 -12.802 1.152 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.116 -13.353 -0.442 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -3.120 -14.553 -1.232 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.385 -10.883 -0.381 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.899 -13.961 -3.335 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.120 -9.179 -2.027 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.640 -12.259 -4.980 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.749 -9.868 -4.328 1.00 0.00 H new ATOM 656 N PHE B 25 -6.308 -12.822 0.907 1.00 0.00 N ATOM 657 CA PHE B 25 -7.741 -12.598 0.575 1.00 0.00 C ATOM 658 C PHE B 25 -7.952 -11.125 0.216 1.00 0.00 C ATOM 659 O PHE B 25 -8.284 -10.312 1.055 1.00 0.00 O ATOM 660 CB PHE B 25 -8.598 -12.962 1.790 1.00 0.00 C ATOM 661 CG PHE B 25 -10.016 -12.501 1.564 1.00 0.00 C ATOM 662 CD1 PHE B 25 -10.765 -13.038 0.509 1.00 0.00 C ATOM 663 CD2 PHE B 25 -10.583 -11.536 2.406 1.00 0.00 C ATOM 664 CE1 PHE B 25 -12.081 -12.613 0.297 1.00 0.00 C ATOM 665 CE2 PHE B 25 -11.901 -11.110 2.195 1.00 0.00 C ATOM 666 CZ PHE B 25 -12.650 -11.647 1.139 1.00 0.00 C ATOM 0 H PHE B 25 -6.020 -12.486 1.826 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.029 -13.220 -0.273 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.577 -14.039 1.953 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.192 -12.495 2.687 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.326 -13.781 -0.141 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.004 -11.120 3.218 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.659 -13.029 -0.515 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -12.340 -10.368 2.846 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.665 -11.317 0.974 1.00 0.00 H new