USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 245 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 6 CYS SG : rot -42:sc= -3.71! USER MOD Set 1.2: A 14 CYS SG : rot 112:sc= -1.77! USER MOD Set 1.3: A 16 CYS SG : rot 104:sc= -0.133! USER MOD Set 1.4: A 22 CYS SG : rot 105:sc= -4.98! USER MOD Set 1.5: A 28 CYS SG : rot 119:sc= -1.45! USER MOD Set 1.6: A 39 CYS SG : rot 23:sc= -4.9! USER MOD Set 2.1: A 4 THR OG1 : rot -29:sc= -0.0049 USER MOD Set 2.2: A 47 LYS NZ :NH3+ -178:sc= -0.155 (180deg=-0.156) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.977 USER MOD Single : A 11 GLN : amide:sc= -4.02! C(o=-4!,f=-4.1!) USER MOD Single : A 12 ASN : amide:sc= 0.43 K(o=0.43,f=-7.4!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.197 F(o=-2.5!,f=-0.2) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0671) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.162 F(o=-1.1,f=-0.16) USER MOD Single : A 41 THR OG1 : rot 42:sc= 0.0774 USER MOD Single : A 45 THR OG1 : rot 58:sc= 0.894 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -8.020 9.023 1.456 1.00 0.00 N ATOM 57 CA THR A 4 -8.895 8.842 0.318 1.00 0.00 C ATOM 58 C THR A 4 -8.949 7.371 -0.052 1.00 0.00 C ATOM 59 O THR A 4 -8.334 6.544 0.623 1.00 0.00 O ATOM 60 CB THR A 4 -8.415 9.679 -0.883 1.00 0.00 C ATOM 61 OG1 THR A 4 -6.983 9.634 -0.968 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.882 11.122 -0.756 1.00 0.00 C ATOM 0 HA THR A 4 -9.895 9.183 0.587 1.00 0.00 H new ATOM 0 HB THR A 4 -8.844 9.257 -1.792 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.606 9.507 -0.072 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.532 11.695 -1.615 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.971 11.150 -0.721 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.478 11.556 0.159 1.00 0.00 H new ATOM 70 N ASP A 5 -9.653 7.044 -1.119 1.00 0.00 N ATOM 71 CA ASP A 5 -9.828 5.652 -1.514 1.00 0.00 C ATOM 72 C ASP A 5 -8.670 5.236 -2.399 1.00 0.00 C ATOM 73 O ASP A 5 -8.143 6.052 -3.155 1.00 0.00 O ATOM 74 CB ASP A 5 -11.123 5.462 -2.310 1.00 0.00 C ATOM 75 CG ASP A 5 -12.368 5.901 -1.574 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.651 7.118 -1.556 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.092 5.026 -1.048 1.00 0.00 O ATOM 0 H ASP A 5 -10.114 7.719 -1.729 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.870 5.047 -0.609 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.049 6.021 -3.243 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.223 4.410 -2.576 1.00 0.00 H new ATOM 82 N CYS A 6 -8.264 3.975 -2.298 1.00 0.00 N ATOM 83 CA CYS A 6 -7.217 3.451 -3.168 1.00 0.00 C ATOM 84 C CYS A 6 -7.636 3.572 -4.625 1.00 0.00 C ATOM 85 O CYS A 6 -8.731 3.160 -5.010 1.00 0.00 O ATOM 86 CB CYS A 6 -6.910 1.994 -2.855 1.00 0.00 C ATOM 87 SG CYS A 6 -6.599 1.654 -1.110 1.00 0.00 S ATOM 0 H CYS A 6 -8.639 3.302 -1.629 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.317 4.041 -2.991 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.746 1.380 -3.189 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.038 1.687 -3.433 1.00 0.00 H new ATOM 0 HG CYS A 6 -5.851 2.593 -0.611 1.00 0.00 H new ATOM 93 N THR A 7 -6.750 4.136 -5.420 1.00 0.00 N ATOM 94 CA THR A 7 -7.038 4.432 -6.812 1.00 0.00 C ATOM 95 C THR A 7 -6.397 3.406 -7.743 1.00 0.00 C ATOM 96 O THR A 7 -6.739 3.318 -8.924 1.00 0.00 O ATOM 97 CB THR A 7 -6.519 5.840 -7.152 1.00 0.00 C ATOM 98 OG1 THR A 7 -6.884 6.754 -6.107 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.077 6.335 -8.475 1.00 0.00 C ATOM 0 H THR A 7 -5.812 4.402 -5.122 1.00 0.00 H new ATOM 0 HA THR A 7 -8.117 4.388 -6.956 1.00 0.00 H new ATOM 0 HB THR A 7 -5.434 5.786 -7.240 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.551 7.650 -6.325 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.689 7.332 -8.683 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.778 5.656 -9.273 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.165 6.373 -8.420 1.00 0.00 H new ATOM 107 N GLU A 8 -5.480 2.617 -7.204 1.00 0.00 N ATOM 108 CA GLU A 8 -4.715 1.689 -8.012 1.00 0.00 C ATOM 109 C GLU A 8 -4.317 0.468 -7.204 1.00 0.00 C ATOM 110 O GLU A 8 -4.347 0.480 -5.969 1.00 0.00 O ATOM 111 CB GLU A 8 -3.472 2.391 -8.557 1.00 0.00 C ATOM 112 CG GLU A 8 -3.518 2.650 -10.053 1.00 0.00 C ATOM 113 CD GLU A 8 -3.350 1.387 -10.868 1.00 0.00 C ATOM 114 OE1 GLU A 8 -4.166 0.454 -10.713 1.00 0.00 O ATOM 115 OE2 GLU A 8 -2.389 1.315 -11.663 1.00 0.00 O ATOM 0 H GLU A 8 -5.250 2.603 -6.210 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.336 1.355 -8.843 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.346 3.341 -8.037 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.595 1.785 -8.330 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.469 3.118 -10.308 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.733 3.357 -10.320 1.00 0.00 H new ATOM 122 N SER A 9 -3.919 -0.571 -7.908 1.00 0.00 N ATOM 123 CA SER A 9 -3.516 -1.806 -7.271 1.00 0.00 C ATOM 124 C SER A 9 -2.044 -1.723 -6.898 1.00 0.00 C ATOM 125 O SER A 9 -1.188 -1.504 -7.755 1.00 0.00 O ATOM 126 CB SER A 9 -3.727 -2.985 -8.217 1.00 0.00 C ATOM 127 OG SER A 9 -5.006 -2.938 -8.814 1.00 0.00 O ATOM 0 H SER A 9 -3.866 -0.584 -8.927 1.00 0.00 H new ATOM 0 HA SER A 9 -4.121 -1.955 -6.377 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.960 -2.975 -8.992 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.613 -3.920 -7.668 1.00 0.00 H new ATOM 0 HG SER A 9 -5.114 -3.704 -9.416 1.00 0.00 H new ATOM 133 N GLY A 10 -1.752 -1.896 -5.625 1.00 0.00 N ATOM 134 CA GLY A 10 -0.391 -1.753 -5.161 1.00 0.00 C ATOM 135 C GLY A 10 -0.249 -0.683 -4.107 1.00 0.00 C ATOM 136 O GLY A 10 0.803 -0.542 -3.494 1.00 0.00 O ATOM 0 H GLY A 10 -2.431 -2.133 -4.902 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.047 -2.705 -4.756 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.254 -1.514 -6.006 1.00 0.00 H new ATOM 140 N GLN A 11 -1.312 0.060 -3.882 1.00 0.00 N ATOM 141 CA GLN A 11 -1.311 1.098 -2.861 1.00 0.00 C ATOM 142 C GLN A 11 -1.739 0.528 -1.520 1.00 0.00 C ATOM 143 O GLN A 11 -2.200 -0.606 -1.446 1.00 0.00 O ATOM 144 CB GLN A 11 -2.246 2.233 -3.253 1.00 0.00 C ATOM 145 CG GLN A 11 -1.553 3.317 -4.043 1.00 0.00 C ATOM 146 CD GLN A 11 -2.013 3.400 -5.472 1.00 0.00 C ATOM 147 OE1 GLN A 11 -1.471 2.735 -6.348 1.00 0.00 O ATOM 148 NE2 GLN A 11 -3.006 4.240 -5.716 1.00 0.00 N ATOM 0 H GLN A 11 -2.191 -0.032 -4.391 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.296 1.486 -2.775 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.070 1.831 -3.842 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.680 2.667 -2.352 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.725 4.277 -3.557 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.478 3.139 -4.025 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -3.424 4.771 -4.952 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.353 4.356 -6.668 1.00 0.00 H new ATOM 157 N ASN A 12 -1.569 1.306 -0.459 1.00 0.00 N ATOM 158 CA ASN A 12 -1.978 0.863 0.864 1.00 0.00 C ATOM 159 C ASN A 12 -2.542 1.987 1.717 1.00 0.00 C ATOM 160 O ASN A 12 -3.666 1.871 2.183 1.00 0.00 O ATOM 161 CB ASN A 12 -0.842 0.168 1.618 1.00 0.00 C ATOM 162 CG ASN A 12 0.520 0.838 1.504 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.635 2.028 1.220 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.568 0.066 1.760 1.00 0.00 N ATOM 0 H ASN A 12 -1.155 2.238 -0.489 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.776 0.141 0.688 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.112 0.107 2.672 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.757 -0.855 1.251 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.510 0.456 1.725 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.432 -0.918 1.992 1.00 0.00 H new ATOM 171 N LEU A 13 -1.748 3.041 1.919 1.00 0.00 N ATOM 172 CA LEU A 13 -2.094 4.190 2.788 1.00 0.00 C ATOM 173 C LEU A 13 -3.333 4.958 2.306 1.00 0.00 C ATOM 174 O LEU A 13 -3.287 6.162 2.055 1.00 0.00 O ATOM 175 CB LEU A 13 -0.899 5.148 2.868 1.00 0.00 C ATOM 176 CG LEU A 13 0.335 4.595 3.587 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.535 5.502 3.357 1.00 0.00 C ATOM 178 CD2 LEU A 13 0.059 4.448 5.078 1.00 0.00 C ATOM 0 H LEU A 13 -0.831 3.130 1.481 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.332 3.785 3.771 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.613 5.431 1.855 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.217 6.059 3.376 1.00 0.00 H new ATOM 0 HG LEU A 13 0.562 3.611 3.177 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.403 5.095 3.875 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.745 5.564 2.289 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.317 6.498 3.742 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.945 4.054 5.575 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.191 5.422 5.500 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.776 3.763 5.228 1.00 0.00 H new ATOM 190 N CYS A 14 -4.421 4.239 2.175 1.00 0.00 N ATOM 191 CA CYS A 14 -5.692 4.782 1.738 1.00 0.00 C ATOM 192 C CYS A 14 -6.816 3.902 2.279 1.00 0.00 C ATOM 193 O CYS A 14 -6.563 2.765 2.685 1.00 0.00 O ATOM 194 CB CYS A 14 -5.720 4.854 0.202 1.00 0.00 C ATOM 195 SG CYS A 14 -4.655 3.648 -0.626 1.00 0.00 S ATOM 0 H CYS A 14 -4.452 3.239 2.372 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.829 5.793 2.121 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.745 4.707 -0.137 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.422 5.856 -0.108 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.390 2.774 -1.246 1.00 0.00 H new ATOM 201 N LEU A 15 -8.043 4.407 2.311 1.00 0.00 N ATOM 202 CA LEU A 15 -9.168 3.565 2.692 1.00 0.00 C ATOM 203 C LEU A 15 -9.508 2.633 1.548 1.00 0.00 C ATOM 204 O LEU A 15 -10.297 2.966 0.663 1.00 0.00 O ATOM 205 CB LEU A 15 -10.413 4.358 3.116 1.00 0.00 C ATOM 206 CG LEU A 15 -10.570 5.757 2.528 1.00 0.00 C ATOM 207 CD1 LEU A 15 -12.030 6.030 2.206 1.00 0.00 C ATOM 208 CD2 LEU A 15 -10.055 6.793 3.512 1.00 0.00 C ATOM 0 H LEU A 15 -8.281 5.372 2.083 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.857 2.998 3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.294 3.776 2.848 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.407 4.445 4.203 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.989 5.819 1.608 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -12.129 7.031 1.787 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.386 5.297 1.482 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.623 5.958 3.118 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.170 7.789 3.085 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.623 6.728 4.440 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.001 6.607 3.718 1.00 0.00 H new ATOM 220 N CYS A 16 -8.854 1.486 1.564 1.00 0.00 N ATOM 221 CA CYS A 16 -9.102 0.435 0.608 1.00 0.00 C ATOM 222 C CYS A 16 -10.565 0.035 0.658 1.00 0.00 C ATOM 223 O CYS A 16 -11.362 0.446 -0.182 1.00 0.00 O ATOM 224 CB CYS A 16 -8.194 -0.755 0.929 1.00 0.00 C ATOM 225 SG CYS A 16 -8.477 -2.235 -0.066 1.00 0.00 S ATOM 0 H CYS A 16 -8.131 1.261 2.248 1.00 0.00 H new ATOM 0 HA CYS A 16 -8.880 0.783 -0.401 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.157 -0.444 0.801 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.321 -1.014 1.980 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.545 -2.337 -0.967 1.00 0.00 H new ATOM 231 N GLU A 17 -10.917 -0.742 1.659 1.00 0.00 N ATOM 232 CA GLU A 17 -12.296 -1.141 1.848 1.00 0.00 C ATOM 233 C GLU A 17 -12.993 -0.073 2.688 1.00 0.00 C ATOM 234 O GLU A 17 -12.305 0.717 3.333 1.00 0.00 O ATOM 235 CB GLU A 17 -12.347 -2.526 2.504 1.00 0.00 C ATOM 236 CG GLU A 17 -13.722 -3.174 2.488 1.00 0.00 C ATOM 237 CD GLU A 17 -13.683 -4.632 2.895 1.00 0.00 C ATOM 238 OE1 GLU A 17 -13.454 -5.493 2.021 1.00 0.00 O ATOM 239 OE2 GLU A 17 -13.885 -4.931 4.089 1.00 0.00 O ATOM 0 H GLU A 17 -10.268 -1.110 2.355 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.817 -1.222 0.894 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.642 -3.183 1.994 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.011 -2.439 3.537 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -14.384 -2.630 3.162 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -14.147 -3.091 1.488 1.00 0.00 H new ATOM 246 N GLY A 18 -14.334 -0.067 2.656 1.00 0.00 N ATOM 247 CA GLY A 18 -15.167 0.958 3.303 1.00 0.00 C ATOM 248 C GLY A 18 -14.464 1.821 4.336 1.00 0.00 C ATOM 249 O GLY A 18 -14.222 3.006 4.103 1.00 0.00 O ATOM 0 H GLY A 18 -14.877 -0.783 2.174 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.576 1.609 2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -16.012 0.464 3.783 1.00 0.00 H new ATOM 253 N SER A 19 -14.147 1.243 5.483 1.00 0.00 N ATOM 254 CA SER A 19 -13.449 1.977 6.524 1.00 0.00 C ATOM 255 C SER A 19 -12.076 1.376 6.801 1.00 0.00 C ATOM 256 O SER A 19 -11.371 1.797 7.721 1.00 0.00 O ATOM 257 CB SER A 19 -14.292 2.002 7.796 1.00 0.00 C ATOM 258 OG SER A 19 -14.799 0.712 8.100 1.00 0.00 O ATOM 0 H SER A 19 -14.361 0.273 5.716 1.00 0.00 H new ATOM 0 HA SER A 19 -13.296 2.999 6.179 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.689 2.364 8.628 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.119 2.701 7.674 1.00 0.00 H new ATOM 0 HG SER A 19 -15.334 0.756 8.920 1.00 0.00 H new ATOM 264 N ASN A 20 -11.694 0.397 5.997 1.00 0.00 N ATOM 265 CA ASN A 20 -10.399 -0.255 6.156 1.00 0.00 C ATOM 266 C ASN A 20 -9.301 0.586 5.531 1.00 0.00 C ATOM 267 O ASN A 20 -9.023 0.480 4.336 1.00 0.00 O ATOM 268 CB ASN A 20 -10.380 -1.648 5.522 1.00 0.00 C ATOM 269 CG ASN A 20 -11.260 -2.665 6.233 1.00 0.00 C ATOM 270 OD1 ASN A 20 -12.360 -2.212 6.812 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -10.953 -3.857 6.253 1.00 0.00 N flip ATOM 0 H ASN A 20 -12.259 0.035 5.229 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.225 -0.359 7.227 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.702 -1.568 4.484 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.354 -2.016 5.510 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.097 -4.171 5.796 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.555 -4.531 6.727 1.00 0.00 H new ATOM 278 N VAL A 21 -8.675 1.410 6.343 1.00 0.00 N ATOM 279 CA VAL A 21 -7.591 2.252 5.873 1.00 0.00 C ATOM 280 C VAL A 21 -6.278 1.496 5.999 1.00 0.00 C ATOM 281 O VAL A 21 -5.682 1.429 7.076 1.00 0.00 O ATOM 282 CB VAL A 21 -7.503 3.582 6.651 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.412 4.471 6.074 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.844 4.297 6.639 1.00 0.00 C ATOM 0 H VAL A 21 -8.897 1.517 7.333 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.790 2.499 4.830 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.245 3.358 7.686 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.367 5.403 6.637 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.452 3.959 6.142 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.634 4.688 5.029 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.762 5.233 7.192 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.135 4.508 5.610 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.598 3.664 7.106 1.00 0.00 H new ATOM 294 N CYS A 22 -5.852 0.913 4.892 1.00 0.00 N ATOM 295 CA CYS A 22 -4.673 0.069 4.872 1.00 0.00 C ATOM 296 C CYS A 22 -3.400 0.893 5.054 1.00 0.00 C ATOM 297 O CYS A 22 -3.396 2.111 4.842 1.00 0.00 O ATOM 298 CB CYS A 22 -4.623 -0.725 3.564 1.00 0.00 C ATOM 299 SG CYS A 22 -4.612 -2.510 3.803 1.00 0.00 S ATOM 0 H CYS A 22 -6.312 1.011 3.987 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.734 -0.629 5.707 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.483 -0.454 2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.732 -0.436 3.007 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.783 -2.994 3.511 1.00 0.00 H new ATOM 305 N GLY A 23 -2.323 0.216 5.446 1.00 0.00 N ATOM 306 CA GLY A 23 -1.069 0.887 5.710 1.00 0.00 C ATOM 307 C GLY A 23 0.117 0.040 5.311 1.00 0.00 C ATOM 308 O GLY A 23 0.053 -0.705 4.335 1.00 0.00 O ATOM 0 H GLY A 23 -2.301 -0.794 5.585 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.041 1.831 5.166 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.002 1.128 6.771 1.00 0.00 H new ATOM 312 N GLN A 24 1.175 0.083 6.100 1.00 0.00 N ATOM 313 CA GLN A 24 2.420 -0.565 5.726 1.00 0.00 C ATOM 314 C GLN A 24 2.404 -2.016 6.174 1.00 0.00 C ATOM 315 O GLN A 24 1.989 -2.334 7.288 1.00 0.00 O ATOM 316 CB GLN A 24 3.606 0.180 6.336 1.00 0.00 C ATOM 317 CG GLN A 24 4.960 -0.372 5.920 1.00 0.00 C ATOM 318 CD GLN A 24 6.110 0.483 6.408 1.00 0.00 C ATOM 319 OE1 GLN A 24 6.627 0.283 7.506 1.00 0.00 O ATOM 320 NE2 GLN A 24 6.518 1.442 5.594 1.00 0.00 N ATOM 0 H GLN A 24 1.198 0.559 7.002 1.00 0.00 H new ATOM 0 HA GLN A 24 2.524 -0.540 4.641 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.549 1.230 6.050 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.527 0.141 7.422 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.072 -1.383 6.311 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.001 -0.444 4.833 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.061 1.574 4.692 1.00 0.00 H new ATOM 0 HE22 GLN A 24 7.290 2.050 5.869 1.00 0.00 H new ATOM 329 N GLY A 25 2.838 -2.888 5.281 1.00 0.00 N ATOM 330 CA GLY A 25 2.728 -4.311 5.511 1.00 0.00 C ATOM 331 C GLY A 25 1.534 -4.883 4.782 1.00 0.00 C ATOM 332 O GLY A 25 1.342 -6.098 4.725 1.00 0.00 O ATOM 0 H GLY A 25 3.269 -2.633 4.392 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.637 -4.809 5.175 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.634 -4.505 6.580 1.00 0.00 H new ATOM 336 N ASN A 26 0.733 -3.993 4.214 1.00 0.00 N ATOM 337 CA ASN A 26 -0.435 -4.389 3.449 1.00 0.00 C ATOM 338 C ASN A 26 -0.349 -3.827 2.038 1.00 0.00 C ATOM 339 O ASN A 26 0.351 -2.840 1.794 1.00 0.00 O ATOM 340 CB ASN A 26 -1.713 -3.892 4.125 1.00 0.00 C ATOM 341 CG ASN A 26 -1.883 -4.417 5.538 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.487 -5.466 5.759 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.354 -3.682 6.505 1.00 0.00 N ATOM 0 H ASN A 26 0.875 -2.984 4.271 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.464 -5.478 3.402 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.705 -2.802 4.147 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.573 -4.192 3.527 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.440 -3.980 7.477 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.861 -2.818 6.278 1.00 0.00 H new ATOM 350 N LYS A 27 -1.050 -4.466 1.118 1.00 0.00 N ATOM 351 CA LYS A 27 -1.126 -4.007 -0.253 1.00 0.00 C ATOM 352 C LYS A 27 -2.556 -4.151 -0.769 1.00 0.00 C ATOM 353 O LYS A 27 -3.121 -5.241 -0.760 1.00 0.00 O ATOM 354 CB LYS A 27 -0.153 -4.798 -1.138 1.00 0.00 C ATOM 355 CG LYS A 27 -0.275 -4.476 -2.619 1.00 0.00 C ATOM 356 CD LYS A 27 1.059 -4.049 -3.216 1.00 0.00 C ATOM 357 CE LYS A 27 2.045 -5.199 -3.330 1.00 0.00 C ATOM 358 NZ LYS A 27 1.640 -6.195 -4.358 1.00 0.00 N ATOM 0 H LYS A 27 -1.581 -5.317 1.303 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.842 -2.955 -0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.867 -4.594 -0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.327 -5.864 -0.991 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.648 -5.351 -3.152 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.007 -3.681 -2.759 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.890 -3.621 -4.204 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.494 -3.263 -2.599 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.031 -4.805 -3.578 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.134 -5.695 -2.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.413 -6.875 -4.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.791 -6.701 -4.035 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.433 -5.706 -5.252 1.00 0.00 H new ATOM 372 N CYS A 28 -3.148 -3.050 -1.190 1.00 0.00 N ATOM 373 CA CYS A 28 -4.490 -3.072 -1.740 1.00 0.00 C ATOM 374 C CYS A 28 -4.430 -3.291 -3.242 1.00 0.00 C ATOM 375 O CYS A 28 -3.671 -2.625 -3.943 1.00 0.00 O ATOM 376 CB CYS A 28 -5.224 -1.765 -1.433 1.00 0.00 C ATOM 377 SG CYS A 28 -6.828 -1.602 -2.246 1.00 0.00 S ATOM 0 H CYS A 28 -2.719 -2.125 -1.161 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.039 -3.892 -1.277 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.367 -1.687 -0.355 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.592 -0.929 -1.732 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.762 -1.502 -1.347 1.00 0.00 H new ATOM 383 N ILE A 29 -5.214 -4.232 -3.726 1.00 0.00 N ATOM 384 CA ILE A 29 -5.274 -4.520 -5.140 1.00 0.00 C ATOM 385 C ILE A 29 -6.687 -4.322 -5.663 1.00 0.00 C ATOM 386 O ILE A 29 -7.669 -4.703 -5.022 1.00 0.00 O ATOM 387 CB ILE A 29 -4.768 -5.942 -5.455 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.213 -6.907 -4.359 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.250 -5.945 -5.597 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.779 -8.341 -4.588 1.00 0.00 C ATOM 0 H ILE A 29 -5.824 -4.815 -3.152 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.612 -3.820 -5.649 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.197 -6.271 -6.401 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.814 -6.565 -3.404 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.300 -6.875 -4.280 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.907 -6.956 -5.819 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.959 -5.277 -6.407 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.797 -5.605 -4.666 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.133 -8.964 -3.767 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.200 -8.703 -5.526 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.691 -8.389 -4.636 1.00 0.00 H new ATOM 402 N LEU A 30 -6.759 -3.703 -6.821 1.00 0.00 N ATOM 403 CA LEU A 30 -8.001 -3.266 -7.419 1.00 0.00 C ATOM 404 C LEU A 30 -8.288 -4.044 -8.705 1.00 0.00 C ATOM 405 O LEU A 30 -7.679 -3.789 -9.744 1.00 0.00 O ATOM 406 CB LEU A 30 -7.887 -1.766 -7.732 1.00 0.00 C ATOM 407 CG LEU A 30 -9.053 -0.893 -7.277 1.00 0.00 C ATOM 408 CD1 LEU A 30 -8.693 0.576 -7.413 1.00 0.00 C ATOM 409 CD2 LEU A 30 -10.304 -1.195 -8.087 1.00 0.00 C ATOM 0 H LEU A 30 -5.938 -3.485 -7.385 1.00 0.00 H new ATOM 0 HA LEU A 30 -8.821 -3.448 -6.725 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -6.975 -1.388 -7.270 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -7.771 -1.649 -8.809 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.256 -1.117 -6.230 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -9.533 1.188 -7.085 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.821 0.796 -6.796 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.466 0.800 -8.455 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -11.121 -0.560 -7.744 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.111 -1.000 -9.142 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.578 -2.242 -7.956 1.00 0.00 H new ATOM 518 N GLN A 38 -9.151 -5.185 -2.484 1.00 0.00 N ATOM 519 CA GLN A 38 -8.863 -6.025 -1.327 1.00 0.00 C ATOM 520 C GLN A 38 -7.494 -5.726 -0.724 1.00 0.00 C ATOM 521 O GLN A 38 -6.540 -5.420 -1.438 1.00 0.00 O ATOM 522 CB GLN A 38 -8.968 -7.504 -1.718 1.00 0.00 C ATOM 523 CG GLN A 38 -8.880 -8.466 -0.541 1.00 0.00 C ATOM 524 CD GLN A 38 -9.919 -8.185 0.533 1.00 0.00 C ATOM 525 OE1 GLN A 38 -11.076 -7.669 0.138 1.00 0.00 O flip ATOM 526 NE2 GLN A 38 -9.679 -8.430 1.713 1.00 0.00 N flip ATOM 0 HA GLN A 38 -9.604 -5.799 -0.560 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.914 -7.666 -2.236 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.173 -7.739 -2.426 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -9.006 -9.487 -0.902 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.885 -8.404 -0.101 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.778 -8.827 1.978 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.381 -8.237 2.427 1.00 0.00 H new ATOM 535 N CYS A 39 -7.421 -5.805 0.600 1.00 0.00 N ATOM 536 CA CYS A 39 -6.178 -5.614 1.321 1.00 0.00 C ATOM 537 C CYS A 39 -5.453 -6.941 1.499 1.00 0.00 C ATOM 538 O CYS A 39 -5.851 -7.772 2.315 1.00 0.00 O ATOM 539 CB CYS A 39 -6.452 -5.000 2.691 1.00 0.00 C ATOM 540 SG CYS A 39 -7.079 -3.307 2.645 1.00 0.00 S ATOM 0 H CYS A 39 -8.223 -6.003 1.198 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.549 -4.940 0.740 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.172 -5.626 3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.530 -5.016 3.273 1.00 0.00 H new ATOM 0 HG CYS A 39 -7.637 -3.082 1.493 1.00 0.00 H new ATOM 546 N VAL A 40 -4.408 -7.146 0.721 1.00 0.00 N ATOM 547 CA VAL A 40 -3.576 -8.323 0.860 1.00 0.00 C ATOM 548 C VAL A 40 -2.347 -7.979 1.705 1.00 0.00 C ATOM 549 O VAL A 40 -2.055 -6.805 1.930 1.00 0.00 O ATOM 550 CB VAL A 40 -3.158 -8.842 -0.533 1.00 0.00 C ATOM 551 CG1 VAL A 40 -1.986 -8.056 -1.096 1.00 0.00 C ATOM 552 CG2 VAL A 40 -2.850 -10.331 -0.495 1.00 0.00 C ATOM 0 H VAL A 40 -4.114 -6.507 -0.018 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.137 -9.112 1.361 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.004 -8.691 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.721 -8.451 -2.077 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.264 -7.006 -1.190 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.131 -8.147 -0.425 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.559 -10.668 -1.490 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.034 -10.516 0.204 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.736 -10.878 -0.172 1.00 0.00 H new ATOM 562 N THR A 41 -1.641 -8.985 2.189 1.00 0.00 N ATOM 563 CA THR A 41 -0.477 -8.752 3.025 1.00 0.00 C ATOM 564 C THR A 41 0.807 -8.769 2.199 1.00 0.00 C ATOM 565 O THR A 41 1.170 -9.789 1.607 1.00 0.00 O ATOM 566 CB THR A 41 -0.396 -9.794 4.154 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.626 -11.107 3.625 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.417 -9.493 5.240 1.00 0.00 C ATOM 0 H THR A 41 -1.852 -9.968 2.018 1.00 0.00 H new ATOM 0 HA THR A 41 -0.584 -7.763 3.471 1.00 0.00 H new ATOM 0 HB THR A 41 0.601 -9.749 4.592 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.148 -11.206 2.775 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.342 -10.242 6.028 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.223 -8.506 5.659 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.420 -9.515 4.813 1.00 0.00 H new ATOM 576 N GLY A 42 1.484 -7.630 2.157 1.00 0.00 N ATOM 577 CA GLY A 42 2.701 -7.510 1.383 1.00 0.00 C ATOM 578 C GLY A 42 3.374 -6.166 1.587 1.00 0.00 C ATOM 579 O GLY A 42 3.630 -5.761 2.721 1.00 0.00 O ATOM 0 H GLY A 42 1.208 -6.781 2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.390 -8.307 1.664 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.473 -7.644 0.326 1.00 0.00 H new ATOM 583 N GLU A 43 3.661 -5.472 0.493 1.00 0.00 N ATOM 584 CA GLU A 43 4.258 -4.143 0.565 1.00 0.00 C ATOM 585 C GLU A 43 3.667 -3.227 -0.499 1.00 0.00 C ATOM 586 O GLU A 43 3.881 -3.411 -1.695 1.00 0.00 O ATOM 587 CB GLU A 43 5.794 -4.206 0.464 1.00 0.00 C ATOM 588 CG GLU A 43 6.354 -5.411 -0.288 1.00 0.00 C ATOM 589 CD GLU A 43 6.035 -5.409 -1.767 1.00 0.00 C ATOM 590 OE1 GLU A 43 6.587 -4.565 -2.501 1.00 0.00 O ATOM 591 OE2 GLU A 43 5.248 -6.274 -2.209 1.00 0.00 O ATOM 0 H GLU A 43 3.490 -5.807 -0.455 1.00 0.00 H new ATOM 0 HA GLU A 43 4.018 -3.722 1.541 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.146 -3.298 -0.026 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.207 -4.205 1.473 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.436 -5.437 -0.159 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.957 -6.323 0.159 1.00 0.00 H new ATOM 598 N GLY A 44 2.905 -2.243 -0.053 1.00 0.00 N ATOM 599 CA GLY A 44 2.230 -1.361 -0.973 1.00 0.00 C ATOM 600 C GLY A 44 2.982 -0.067 -1.201 1.00 0.00 C ATOM 601 O GLY A 44 4.207 -0.017 -1.073 1.00 0.00 O ATOM 0 H GLY A 44 2.743 -2.040 0.933 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.096 -1.871 -1.927 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.235 -1.135 -0.590 1.00 0.00 H new ATOM 605 N THR A 45 2.240 0.979 -1.519 1.00 0.00 N ATOM 606 CA THR A 45 2.814 2.273 -1.847 1.00 0.00 C ATOM 607 C THR A 45 1.863 3.397 -1.459 1.00 0.00 C ATOM 608 O THR A 45 0.643 3.216 -1.492 1.00 0.00 O ATOM 609 CB THR A 45 3.109 2.381 -3.360 1.00 0.00 C ATOM 610 OG1 THR A 45 2.769 1.157 -4.025 1.00 0.00 O ATOM 611 CG2 THR A 45 4.573 2.713 -3.609 1.00 0.00 C ATOM 0 H THR A 45 1.221 0.956 -1.557 1.00 0.00 H new ATOM 0 HA THR A 45 3.745 2.366 -1.287 1.00 0.00 H new ATOM 0 HB THR A 45 2.498 3.189 -3.763 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.822 0.954 -3.873 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.753 2.783 -4.682 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.815 3.665 -3.137 1.00 0.00 H new ATOM 0 HG23 THR A 45 5.201 1.929 -3.186 1.00 0.00 H new ATOM 619 N PRO A 46 2.407 4.562 -1.058 1.00 0.00 N ATOM 620 CA PRO A 46 1.608 5.770 -0.848 1.00 0.00 C ATOM 621 C PRO A 46 0.800 6.099 -2.097 1.00 0.00 C ATOM 622 O PRO A 46 1.244 5.832 -3.215 1.00 0.00 O ATOM 623 CB PRO A 46 2.653 6.851 -0.569 1.00 0.00 C ATOM 624 CG PRO A 46 3.827 6.105 -0.039 1.00 0.00 C ATOM 625 CD PRO A 46 3.835 4.789 -0.762 1.00 0.00 C ATOM 0 HA PRO A 46 0.884 5.669 -0.039 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.908 7.400 -1.475 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.287 7.580 0.154 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.752 6.654 -0.216 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.744 5.959 1.038 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.433 4.832 -1.672 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.251 3.992 -0.145 1.00 0.00 H new ATOM 633 N LYS A 47 -0.368 6.693 -1.911 1.00 0.00 N ATOM 634 CA LYS A 47 -1.352 6.785 -2.975 1.00 0.00 C ATOM 635 C LYS A 47 -1.180 8.026 -3.841 1.00 0.00 C ATOM 636 O LYS A 47 -1.337 9.153 -3.371 1.00 0.00 O ATOM 637 CB LYS A 47 -2.755 6.772 -2.366 1.00 0.00 C ATOM 638 CG LYS A 47 -3.855 6.505 -3.371 1.00 0.00 C ATOM 639 CD LYS A 47 -5.193 7.059 -2.905 1.00 0.00 C ATOM 640 CE LYS A 47 -5.458 8.459 -3.452 1.00 0.00 C ATOM 641 NZ LYS A 47 -4.425 9.450 -3.035 1.00 0.00 N ATOM 0 H LYS A 47 -0.657 7.119 -1.031 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.205 5.924 -3.627 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.795 6.011 -1.586 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -2.941 7.732 -1.884 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.589 6.954 -4.328 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.944 5.431 -3.536 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.992 6.389 -3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.214 7.086 -1.816 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.496 8.417 -4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.437 8.797 -3.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -4.674 10.389 -3.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.381 9.489 -1.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.498 9.164 -3.410 1.00 0.00 H new