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 -55:sc= -1.62! USER MOD Set 1.2: A 14 CYS SG : rot 139:sc= -1.82! USER MOD Set 1.3: A 16 CYS SG : rot -29:sc= -7.35! USER MOD Set 1.4: A 22 CYS SG : rot 156:sc= -2.47! USER MOD Set 1.5: A 28 CYS SG : rot 174:sc= -1.97! USER MOD Set 1.6: A 39 CYS SG : rot -146:sc= -4.46! USER MOD Set 2.1: A 4 THR OG1 : rot -35:sc= -0.0776 USER MOD Set 2.2: A 47 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.0618) USER MOD Single : A 7 THR OG1 : rot -170:sc= -0.0723 USER MOD Single : A 9 SER OG : rot 180:sc= 0.421 USER MOD Single : A 11 GLN :FLIP amide:sc= -1.59 F(o=-4.7!,f=-1.6) USER MOD Single : A 12 ASN : amide:sc= 0.819 K(o=0.82,f=-8!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0853 F(o=-2.3!,f=-0.085) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.0845 F(o=-0.89,f=-0.085) USER MOD Single : A 41 THR OG1 : rot 39:sc= 0.0204 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.327 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -7.989 9.055 0.441 1.00 0.00 N ATOM 57 CA THR A 4 -9.124 8.808 -0.423 1.00 0.00 C ATOM 58 C THR A 4 -9.224 7.319 -0.724 1.00 0.00 C ATOM 59 O THR A 4 -8.593 6.510 -0.044 1.00 0.00 O ATOM 60 CB THR A 4 -8.995 9.613 -1.731 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.678 9.453 -2.277 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.266 11.091 -1.495 1.00 0.00 C ATOM 0 HA THR A 4 -10.032 9.131 0.086 1.00 0.00 H new ATOM 0 HB THR A 4 -9.735 9.232 -2.434 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.027 9.389 -1.547 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.168 11.634 -2.435 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.276 11.218 -1.107 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.548 11.482 -0.774 1.00 0.00 H new ATOM 70 N ASP A 5 -9.989 6.951 -1.738 1.00 0.00 N ATOM 71 CA ASP A 5 -10.156 5.542 -2.077 1.00 0.00 C ATOM 72 C ASP A 5 -9.060 5.119 -3.043 1.00 0.00 C ATOM 73 O ASP A 5 -8.474 5.957 -3.728 1.00 0.00 O ATOM 74 CB ASP A 5 -11.522 5.293 -2.723 1.00 0.00 C ATOM 75 CG ASP A 5 -12.682 5.788 -1.883 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.978 7.003 -1.933 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.321 4.967 -1.194 1.00 0.00 O ATOM 0 H ASP A 5 -10.501 7.598 -2.337 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.093 4.957 -1.159 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.551 5.784 -3.696 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.642 4.225 -2.902 1.00 0.00 H new ATOM 82 N CYS A 6 -8.786 3.824 -3.093 1.00 0.00 N ATOM 83 CA CYS A 6 -7.688 3.304 -3.894 1.00 0.00 C ATOM 84 C CYS A 6 -7.946 3.480 -5.384 1.00 0.00 C ATOM 85 O CYS A 6 -9.027 3.173 -5.887 1.00 0.00 O ATOM 86 CB CYS A 6 -7.460 1.833 -3.587 1.00 0.00 C ATOM 87 SG CYS A 6 -7.754 1.395 -1.863 1.00 0.00 S ATOM 0 H CYS A 6 -9.311 3.112 -2.586 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.796 3.874 -3.633 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.114 1.234 -4.221 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.435 1.572 -3.849 1.00 0.00 H new ATOM 0 HG CYS A 6 -7.026 2.149 -1.094 1.00 0.00 H new ATOM 93 N THR A 7 -6.932 3.958 -6.079 1.00 0.00 N ATOM 94 CA THR A 7 -7.037 4.247 -7.494 1.00 0.00 C ATOM 95 C THR A 7 -6.286 3.201 -8.321 1.00 0.00 C ATOM 96 O THR A 7 -6.581 2.989 -9.499 1.00 0.00 O ATOM 97 CB THR A 7 -6.462 5.647 -7.778 1.00 0.00 C ATOM 98 OG1 THR A 7 -6.976 6.587 -6.823 1.00 0.00 O ATOM 99 CG2 THR A 7 -6.803 6.119 -9.180 1.00 0.00 C ATOM 0 H THR A 7 -6.015 4.156 -5.679 1.00 0.00 H new ATOM 0 HA THR A 7 -8.089 4.218 -7.777 1.00 0.00 H new ATOM 0 HB THR A 7 -5.377 5.583 -7.694 1.00 0.00 H new ATOM 0 HG1 THR A 7 -6.737 7.497 -7.098 1.00 0.00 H new ATOM 0 HG21 THR A 7 -6.380 7.110 -9.343 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.388 5.423 -9.909 1.00 0.00 H new ATOM 0 HG23 THR A 7 -7.886 6.163 -9.296 1.00 0.00 H new ATOM 107 N GLU A 8 -5.328 2.532 -7.693 1.00 0.00 N ATOM 108 CA GLU A 8 -4.495 1.563 -8.387 1.00 0.00 C ATOM 109 C GLU A 8 -4.244 0.344 -7.512 1.00 0.00 C ATOM 110 O GLU A 8 -4.336 0.413 -6.284 1.00 0.00 O ATOM 111 CB GLU A 8 -3.164 2.203 -8.775 1.00 0.00 C ATOM 112 CG GLU A 8 -2.956 2.350 -10.273 1.00 0.00 C ATOM 113 CD GLU A 8 -2.837 1.017 -10.972 1.00 0.00 C ATOM 114 OE1 GLU A 8 -1.782 0.366 -10.840 1.00 0.00 O ATOM 115 OE2 GLU A 8 -3.794 0.612 -11.662 1.00 0.00 O ATOM 0 H GLU A 8 -5.110 2.644 -6.703 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.018 1.242 -9.288 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.099 3.188 -8.312 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.352 1.603 -8.364 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.790 2.908 -10.700 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.055 2.935 -10.456 1.00 0.00 H new ATOM 122 N SER A 9 -3.911 -0.761 -8.155 1.00 0.00 N ATOM 123 CA SER A 9 -3.643 -2.005 -7.459 1.00 0.00 C ATOM 124 C SER A 9 -2.172 -2.077 -7.067 1.00 0.00 C ATOM 125 O SER A 9 -1.287 -2.065 -7.924 1.00 0.00 O ATOM 126 CB SER A 9 -4.013 -3.190 -8.352 1.00 0.00 C ATOM 127 OG SER A 9 -5.368 -3.106 -8.767 1.00 0.00 O ATOM 0 H SER A 9 -3.819 -0.821 -9.169 1.00 0.00 H new ATOM 0 HA SER A 9 -4.248 -2.045 -6.553 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.361 -3.210 -9.225 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.851 -4.123 -7.812 1.00 0.00 H new ATOM 0 HG SER A 9 -5.583 -3.873 -9.338 1.00 0.00 H new ATOM 133 N GLY A 10 -1.919 -2.158 -5.774 1.00 0.00 N ATOM 134 CA GLY A 10 -0.561 -2.087 -5.281 1.00 0.00 C ATOM 135 C GLY A 10 -0.378 -0.952 -4.305 1.00 0.00 C ATOM 136 O GLY A 10 0.673 -0.822 -3.688 1.00 0.00 O ATOM 0 H GLY A 10 -2.631 -2.272 -5.053 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.300 -3.028 -4.797 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.124 -1.959 -6.119 1.00 0.00 H new ATOM 140 N GLN A 11 -1.417 -0.149 -4.141 1.00 0.00 N ATOM 141 CA GLN A 11 -1.399 0.939 -3.170 1.00 0.00 C ATOM 142 C GLN A 11 -1.866 0.419 -1.821 1.00 0.00 C ATOM 143 O GLN A 11 -2.230 -0.745 -1.696 1.00 0.00 O ATOM 144 CB GLN A 11 -2.318 2.078 -3.610 1.00 0.00 C ATOM 145 CG GLN A 11 -1.576 3.256 -4.215 1.00 0.00 C ATOM 146 CD GLN A 11 -1.835 3.426 -5.694 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.835 4.228 -6.031 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -1.137 2.856 -6.525 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.287 -0.229 -4.668 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.380 1.319 -3.097 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -3.033 1.696 -4.339 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.892 2.423 -2.750 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.869 4.168 -3.694 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.506 3.126 -4.053 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.377 2.247 -6.221 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.316 2.991 -7.520 1.00 0.00 H new ATOM 157 N ASN A 12 -1.840 1.269 -0.807 1.00 0.00 N ATOM 158 CA ASN A 12 -2.321 0.867 0.507 1.00 0.00 C ATOM 159 C ASN A 12 -2.921 2.021 1.292 1.00 0.00 C ATOM 160 O ASN A 12 -4.044 1.902 1.763 1.00 0.00 O ATOM 161 CB ASN A 12 -1.229 0.189 1.336 1.00 0.00 C ATOM 162 CG ASN A 12 0.134 0.860 1.275 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.256 2.064 1.063 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.175 0.070 1.488 1.00 0.00 N ATOM 0 H ASN A 12 -1.497 2.228 -0.865 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.114 0.144 0.316 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.553 0.153 2.376 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.125 -0.842 0.998 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.119 0.457 1.480 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.033 -0.925 1.661 1.00 0.00 H new ATOM 171 N LEU A 13 -2.160 3.101 1.448 1.00 0.00 N ATOM 172 CA LEU A 13 -2.594 4.309 2.178 1.00 0.00 C ATOM 173 C LEU A 13 -3.831 4.953 1.549 1.00 0.00 C ATOM 174 O LEU A 13 -3.784 6.059 1.002 1.00 0.00 O ATOM 175 CB LEU A 13 -1.453 5.326 2.246 1.00 0.00 C ATOM 176 CG LEU A 13 -0.259 4.906 3.105 1.00 0.00 C ATOM 177 CD1 LEU A 13 0.874 5.912 2.966 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.671 4.778 4.563 1.00 0.00 C ATOM 0 H LEU A 13 -1.215 3.172 1.071 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.865 3.996 3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.101 5.522 1.233 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.847 6.265 2.634 1.00 0.00 H new ATOM 0 HG LEU A 13 0.091 3.935 2.756 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.716 5.599 3.583 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.188 5.965 1.924 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.531 6.894 3.292 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.191 4.478 5.160 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.045 5.737 4.921 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.455 4.026 4.655 1.00 0.00 H new ATOM 190 N CYS A 14 -4.916 4.220 1.619 1.00 0.00 N ATOM 191 CA CYS A 14 -6.206 4.633 1.095 1.00 0.00 C ATOM 192 C CYS A 14 -7.315 3.923 1.860 1.00 0.00 C ATOM 193 O CYS A 14 -7.049 2.960 2.580 1.00 0.00 O ATOM 194 CB CYS A 14 -6.279 4.311 -0.399 1.00 0.00 C ATOM 195 SG CYS A 14 -5.451 2.774 -0.867 1.00 0.00 S ATOM 0 H CYS A 14 -4.932 3.296 2.052 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.332 5.708 1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -7.326 4.251 -0.696 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.836 5.134 -0.959 1.00 0.00 H new ATOM 0 HG CYS A 14 -6.175 2.140 -1.741 1.00 0.00 H new ATOM 201 N LEU A 15 -8.552 4.388 1.715 1.00 0.00 N ATOM 202 CA LEU A 15 -9.681 3.693 2.322 1.00 0.00 C ATOM 203 C LEU A 15 -9.987 2.469 1.488 1.00 0.00 C ATOM 204 O LEU A 15 -10.822 2.504 0.585 1.00 0.00 O ATOM 205 CB LEU A 15 -10.945 4.551 2.389 1.00 0.00 C ATOM 206 CG LEU A 15 -10.743 6.072 2.357 1.00 0.00 C ATOM 207 CD1 LEU A 15 -12.082 6.778 2.243 1.00 0.00 C ATOM 208 CD2 LEU A 15 -10.003 6.559 3.591 1.00 0.00 C ATOM 0 H LEU A 15 -8.796 5.229 1.192 1.00 0.00 H new ATOM 0 HA LEU A 15 -9.399 3.440 3.344 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.589 4.275 1.554 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -11.481 4.297 3.303 1.00 0.00 H new ATOM 0 HG LEU A 15 -10.136 6.309 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.924 7.856 2.221 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.581 6.466 1.326 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.704 6.520 3.100 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.877 7.640 3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.576 6.305 4.483 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.024 6.081 3.641 1.00 0.00 H new ATOM 220 N CYS A 16 -9.287 1.412 1.784 1.00 0.00 N ATOM 221 CA CYS A 16 -9.362 0.204 1.013 1.00 0.00 C ATOM 222 C CYS A 16 -10.648 -0.564 1.279 1.00 0.00 C ATOM 223 O CYS A 16 -11.591 -0.518 0.494 1.00 0.00 O ATOM 224 CB CYS A 16 -8.162 -0.650 1.350 1.00 0.00 C ATOM 225 SG CYS A 16 -6.592 0.007 0.751 1.00 0.00 S ATOM 0 H CYS A 16 -8.643 1.364 2.573 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.363 0.462 -0.046 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -8.105 -0.765 2.432 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.310 -1.645 0.931 1.00 0.00 H new ATOM 0 HG CYS A 16 -6.797 0.705 -0.326 1.00 0.00 H new ATOM 231 N GLU A 17 -10.674 -1.264 2.388 1.00 0.00 N ATOM 232 CA GLU A 17 -11.796 -2.126 2.719 1.00 0.00 C ATOM 233 C GLU A 17 -12.874 -1.338 3.406 1.00 0.00 C ATOM 234 O GLU A 17 -12.698 -0.903 4.535 1.00 0.00 O ATOM 235 CB GLU A 17 -11.378 -3.202 3.671 1.00 0.00 C ATOM 236 CG GLU A 17 -12.267 -4.434 3.641 1.00 0.00 C ATOM 237 CD GLU A 17 -11.917 -5.428 4.726 1.00 0.00 C ATOM 238 OE1 GLU A 17 -12.447 -5.294 5.849 1.00 0.00 O ATOM 239 OE2 GLU A 17 -11.117 -6.350 4.463 1.00 0.00 O ATOM 0 H GLU A 17 -9.928 -1.257 3.084 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.156 -2.556 1.785 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -10.355 -3.499 3.441 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.372 -2.796 4.682 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.308 -4.130 3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.180 -4.917 2.668 1.00 0.00 H new ATOM 246 N GLY A 18 -13.993 -1.243 2.755 1.00 0.00 N ATOM 247 CA GLY A 18 -15.078 -0.405 3.231 1.00 0.00 C ATOM 248 C GLY A 18 -14.601 0.988 3.600 1.00 0.00 C ATOM 249 O GLY A 18 -14.493 1.864 2.745 1.00 0.00 O ATOM 0 H GLY A 18 -14.190 -1.736 1.884 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.845 -0.333 2.460 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.542 -0.871 4.100 1.00 0.00 H new ATOM 253 N SER A 19 -14.303 1.183 4.878 1.00 0.00 N ATOM 254 CA SER A 19 -13.787 2.449 5.367 1.00 0.00 C ATOM 255 C SER A 19 -12.383 2.298 5.961 1.00 0.00 C ATOM 256 O SER A 19 -11.784 3.271 6.429 1.00 0.00 O ATOM 257 CB SER A 19 -14.727 2.996 6.427 1.00 0.00 C ATOM 258 OG SER A 19 -15.126 1.972 7.323 1.00 0.00 O ATOM 0 H SER A 19 -14.412 0.470 5.599 1.00 0.00 H new ATOM 0 HA SER A 19 -13.722 3.136 4.524 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.234 3.796 6.979 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.605 3.431 5.951 1.00 0.00 H new ATOM 0 HG SER A 19 -15.730 2.345 7.999 1.00 0.00 H new ATOM 264 N ASN A 20 -11.861 1.081 5.941 1.00 0.00 N ATOM 265 CA ASN A 20 -10.567 0.790 6.545 1.00 0.00 C ATOM 266 C ASN A 20 -9.444 1.381 5.714 1.00 0.00 C ATOM 267 O ASN A 20 -9.303 1.074 4.530 1.00 0.00 O ATOM 268 CB ASN A 20 -10.351 -0.721 6.702 1.00 0.00 C ATOM 269 CG ASN A 20 -11.213 -1.346 7.788 1.00 0.00 C ATOM 270 OD1 ASN A 20 -12.397 -0.798 8.009 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -10.814 -2.326 8.419 1.00 0.00 N flip ATOM 0 H ASN A 20 -12.315 0.275 5.511 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.559 1.245 7.535 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.564 -1.211 5.752 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.302 -0.909 6.929 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -9.895 -2.721 8.220 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.403 -2.743 9.140 1.00 0.00 H new ATOM 278 N VAL A 21 -8.642 2.214 6.344 1.00 0.00 N ATOM 279 CA VAL A 21 -7.529 2.860 5.674 1.00 0.00 C ATOM 280 C VAL A 21 -6.304 1.970 5.779 1.00 0.00 C ATOM 281 O VAL A 21 -5.705 1.842 6.850 1.00 0.00 O ATOM 282 CB VAL A 21 -7.203 4.229 6.309 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.212 5.006 5.453 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.471 5.035 6.540 1.00 0.00 C ATOM 0 H VAL A 21 -8.741 2.462 7.328 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.807 3.020 4.632 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.738 4.048 7.278 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.000 5.966 5.923 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.288 4.436 5.358 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.638 5.173 4.464 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.215 5.995 6.988 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -8.975 5.202 5.588 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.133 4.487 7.210 1.00 0.00 H new ATOM 294 N CYS A 22 -5.946 1.334 4.679 1.00 0.00 N ATOM 295 CA CYS A 22 -4.825 0.416 4.684 1.00 0.00 C ATOM 296 C CYS A 22 -3.509 1.179 4.715 1.00 0.00 C ATOM 297 O CYS A 22 -3.467 2.373 4.403 1.00 0.00 O ATOM 298 CB CYS A 22 -4.870 -0.524 3.479 1.00 0.00 C ATOM 299 SG CYS A 22 -4.950 -2.265 3.935 1.00 0.00 S ATOM 0 H CYS A 22 -6.412 1.436 3.777 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.897 -0.192 5.586 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.736 -0.276 2.866 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.986 -0.357 2.864 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.485 -2.944 2.964 1.00 0.00 H new ATOM 305 N GLY A 23 -2.441 0.482 5.093 1.00 0.00 N ATOM 306 CA GLY A 23 -1.146 1.111 5.227 1.00 0.00 C ATOM 307 C GLY A 23 -0.021 0.158 4.894 1.00 0.00 C ATOM 308 O GLY A 23 -0.176 -0.721 4.049 1.00 0.00 O ATOM 0 H GLY A 23 -2.454 -0.515 5.310 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.094 1.979 4.569 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.023 1.476 6.247 1.00 0.00 H new ATOM 312 N GLN A 24 1.083 0.270 5.609 1.00 0.00 N ATOM 313 CA GLN A 24 2.273 -0.491 5.272 1.00 0.00 C ATOM 314 C GLN A 24 2.224 -1.857 5.931 1.00 0.00 C ATOM 315 O GLN A 24 1.825 -1.995 7.089 1.00 0.00 O ATOM 316 CB GLN A 24 3.529 0.272 5.687 1.00 0.00 C ATOM 317 CG GLN A 24 3.751 1.538 4.876 1.00 0.00 C ATOM 318 CD GLN A 24 4.917 2.363 5.375 1.00 0.00 C ATOM 319 OE1 GLN A 24 5.240 2.351 6.561 1.00 0.00 O ATOM 320 NE2 GLN A 24 5.548 3.097 4.473 1.00 0.00 N ATOM 0 H GLN A 24 1.181 0.877 6.423 1.00 0.00 H new ATOM 0 HA GLN A 24 2.307 -0.633 4.192 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.457 0.532 6.743 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.396 -0.380 5.577 1.00 0.00 H new ATOM 0 HG2 GLN A 24 3.923 1.270 3.834 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.846 2.144 4.904 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.247 3.077 3.499 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.335 3.682 4.752 1.00 0.00 H new ATOM 329 N GLY A 25 2.626 -2.861 5.176 1.00 0.00 N ATOM 330 CA GLY A 25 2.416 -4.230 5.585 1.00 0.00 C ATOM 331 C GLY A 25 1.233 -4.823 4.858 1.00 0.00 C ATOM 332 O GLY A 25 0.995 -6.032 4.901 1.00 0.00 O ATOM 0 H GLY A 25 3.098 -2.752 4.279 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.310 -4.819 5.378 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.248 -4.273 6.661 1.00 0.00 H new ATOM 336 N ASN A 26 0.496 -3.959 4.171 1.00 0.00 N ATOM 337 CA ASN A 26 -0.620 -4.387 3.357 1.00 0.00 C ATOM 338 C ASN A 26 -0.479 -3.842 1.944 1.00 0.00 C ATOM 339 O ASN A 26 0.163 -2.811 1.722 1.00 0.00 O ATOM 340 CB ASN A 26 -1.944 -3.917 3.960 1.00 0.00 C ATOM 341 CG ASN A 26 -2.205 -4.496 5.336 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.791 -5.568 5.474 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.769 -3.786 6.369 1.00 0.00 N ATOM 0 H ASN A 26 0.658 -2.952 4.166 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.618 -5.477 3.325 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.942 -2.829 4.024 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.760 -4.196 3.293 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.916 -4.125 7.320 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.287 -2.901 6.212 1.00 0.00 H new ATOM 350 N LYS A 27 -1.067 -4.550 0.999 1.00 0.00 N ATOM 351 CA LYS A 27 -1.082 -4.140 -0.391 1.00 0.00 C ATOM 352 C LYS A 27 -2.493 -4.305 -0.950 1.00 0.00 C ATOM 353 O LYS A 27 -3.003 -5.417 -1.059 1.00 0.00 O ATOM 354 CB LYS A 27 -0.065 -4.966 -1.194 1.00 0.00 C ATOM 355 CG LYS A 27 -0.050 -4.664 -2.685 1.00 0.00 C ATOM 356 CD LYS A 27 1.374 -4.557 -3.218 1.00 0.00 C ATOM 357 CE LYS A 27 2.177 -5.829 -2.989 1.00 0.00 C ATOM 358 NZ LYS A 27 1.782 -6.926 -3.909 1.00 0.00 N ATOM 0 H LYS A 27 -1.550 -5.431 1.176 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.797 -3.091 -0.471 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.931 -4.787 -0.789 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.282 -6.025 -1.052 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.583 -5.449 -3.222 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.582 -3.731 -2.874 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.344 -4.337 -4.285 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.878 -3.720 -2.734 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.237 -5.614 -3.120 1.00 0.00 H new ATOM 0 HE3 LYS A 27 2.044 -6.158 -1.958 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.358 -7.769 -3.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.777 -7.153 -3.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.934 -6.625 -4.893 1.00 0.00 H new ATOM 372 N CYS A 28 -3.131 -3.199 -1.277 1.00 0.00 N ATOM 373 CA CYS A 28 -4.504 -3.230 -1.735 1.00 0.00 C ATOM 374 C CYS A 28 -4.556 -3.390 -3.241 1.00 0.00 C ATOM 375 O CYS A 28 -3.874 -2.674 -3.978 1.00 0.00 O ATOM 376 CB CYS A 28 -5.226 -1.954 -1.326 1.00 0.00 C ATOM 377 SG CYS A 28 -7.021 -2.033 -1.505 1.00 0.00 S ATOM 0 H CYS A 28 -2.719 -2.267 -1.234 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.001 -4.083 -1.273 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.985 -1.730 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.848 -1.127 -1.927 1.00 0.00 H new ATOM 0 HG CYS A 28 -7.555 -0.958 -1.005 1.00 0.00 H new ATOM 383 N ILE A 29 -5.360 -4.332 -3.695 1.00 0.00 N ATOM 384 CA ILE A 29 -5.469 -4.616 -5.108 1.00 0.00 C ATOM 385 C ILE A 29 -6.923 -4.639 -5.556 1.00 0.00 C ATOM 386 O ILE A 29 -7.779 -5.276 -4.938 1.00 0.00 O ATOM 387 CB ILE A 29 -4.791 -5.951 -5.469 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.183 -7.031 -4.462 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.278 -5.783 -5.523 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.620 -8.400 -4.780 1.00 0.00 C ATOM 0 H ILE A 29 -5.949 -4.915 -3.100 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.953 -3.813 -5.634 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.132 -6.262 -6.456 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.843 -6.730 -3.471 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.270 -7.097 -4.420 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.815 -6.736 -5.779 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.021 -5.040 -6.278 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.914 -5.453 -4.550 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.942 -9.112 -4.020 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.980 -8.724 -5.756 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.531 -8.352 -4.793 1.00 0.00 H new ATOM 402 N LEU A 30 -7.184 -3.912 -6.623 1.00 0.00 N ATOM 403 CA LEU A 30 -8.494 -3.866 -7.236 1.00 0.00 C ATOM 404 C LEU A 30 -8.672 -5.069 -8.152 1.00 0.00 C ATOM 405 O LEU A 30 -8.258 -5.050 -9.312 1.00 0.00 O ATOM 406 CB LEU A 30 -8.649 -2.567 -8.028 1.00 0.00 C ATOM 407 CG LEU A 30 -8.511 -1.293 -7.197 1.00 0.00 C ATOM 408 CD1 LEU A 30 -8.208 -0.101 -8.090 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.778 -1.038 -6.398 1.00 0.00 C ATOM 0 H LEU A 30 -6.488 -3.333 -7.092 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.259 -3.897 -6.461 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -7.902 -2.550 -8.821 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.626 -2.566 -8.510 1.00 0.00 H new ATOM 0 HG LEU A 30 -7.681 -1.428 -6.503 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.113 0.797 -7.479 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.275 -0.275 -8.625 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -9.018 0.032 -8.807 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.661 -0.126 -5.812 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -10.621 -0.926 -7.079 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.961 -1.878 -5.729 1.00 0.00 H new ATOM 518 N GLN A 38 -9.287 -5.478 -2.438 1.00 0.00 N ATOM 519 CA GLN A 38 -8.964 -6.279 -1.265 1.00 0.00 C ATOM 520 C GLN A 38 -7.561 -5.967 -0.754 1.00 0.00 C ATOM 521 O GLN A 38 -6.639 -5.742 -1.539 1.00 0.00 O ATOM 522 CB GLN A 38 -9.097 -7.772 -1.593 1.00 0.00 C ATOM 523 CG GLN A 38 -8.875 -8.689 -0.397 1.00 0.00 C ATOM 524 CD GLN A 38 -9.854 -8.439 0.740 1.00 0.00 C ATOM 525 OE1 GLN A 38 -11.069 -8.026 0.415 1.00 0.00 O flip ATOM 526 NE2 GLN A 38 -9.519 -8.633 1.906 1.00 0.00 N flip ATOM 0 HA GLN A 38 -9.671 -6.026 -0.474 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -10.091 -7.957 -2.001 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.380 -8.028 -2.373 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -8.962 -9.726 -0.721 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.858 -8.555 -0.028 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -8.574 -8.951 2.119 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.186 -8.476 2.661 1.00 0.00 H new ATOM 535 N CYS A 39 -7.418 -5.946 0.566 1.00 0.00 N ATOM 536 CA CYS A 39 -6.134 -5.712 1.200 1.00 0.00 C ATOM 537 C CYS A 39 -5.394 -7.025 1.418 1.00 0.00 C ATOM 538 O CYS A 39 -5.649 -7.740 2.386 1.00 0.00 O ATOM 539 CB CYS A 39 -6.329 -5.009 2.540 1.00 0.00 C ATOM 540 SG CYS A 39 -7.043 -3.353 2.421 1.00 0.00 S ATOM 0 H CYS A 39 -8.187 -6.090 1.221 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.540 -5.078 0.541 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -6.973 -5.624 3.168 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.365 -4.940 3.043 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.546 -2.598 3.355 1.00 0.00 H new ATOM 546 N VAL A 40 -4.496 -7.350 0.510 1.00 0.00 N ATOM 547 CA VAL A 40 -3.661 -8.519 0.662 1.00 0.00 C ATOM 548 C VAL A 40 -2.393 -8.120 1.412 1.00 0.00 C ATOM 549 O VAL A 40 -2.065 -6.938 1.495 1.00 0.00 O ATOM 550 CB VAL A 40 -3.334 -9.132 -0.717 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.253 -8.347 -1.445 1.00 0.00 C ATOM 552 CG2 VAL A 40 -2.950 -10.595 -0.582 1.00 0.00 C ATOM 0 H VAL A 40 -4.327 -6.817 -0.343 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.187 -9.282 1.236 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.238 -9.071 -1.323 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.053 -8.812 -2.410 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.589 -7.322 -1.599 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.341 -8.344 -0.848 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.724 -11.004 -1.567 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.072 -10.683 0.058 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.778 -11.149 -0.140 1.00 0.00 H new ATOM 562 N THR A 41 -1.696 -9.084 1.981 1.00 0.00 N ATOM 563 CA THR A 41 -0.545 -8.782 2.807 1.00 0.00 C ATOM 564 C THR A 41 0.726 -8.707 1.979 1.00 0.00 C ATOM 565 O THR A 41 1.034 -9.603 1.190 1.00 0.00 O ATOM 566 CB THR A 41 -0.385 -9.818 3.931 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.532 -11.140 3.398 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.415 -9.590 5.025 1.00 0.00 C ATOM 0 H THR A 41 -1.905 -10.078 1.887 1.00 0.00 H new ATOM 0 HA THR A 41 -0.717 -7.804 3.258 1.00 0.00 H new ATOM 0 HB THR A 41 0.610 -9.707 4.362 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.098 -11.189 2.521 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.283 -10.335 5.810 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.285 -8.593 5.445 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.417 -9.679 4.605 1.00 0.00 H new ATOM 576 N GLY A 42 1.442 -7.613 2.158 1.00 0.00 N ATOM 577 CA GLY A 42 2.667 -7.385 1.430 1.00 0.00 C ATOM 578 C GLY A 42 3.165 -5.969 1.611 1.00 0.00 C ATOM 579 O GLY A 42 3.047 -5.400 2.689 1.00 0.00 O ATOM 0 H GLY A 42 1.191 -6.867 2.806 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.429 -8.086 1.770 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.503 -7.581 0.370 1.00 0.00 H new ATOM 583 N GLU A 43 3.712 -5.403 0.560 1.00 0.00 N ATOM 584 CA GLU A 43 4.209 -4.040 0.599 1.00 0.00 C ATOM 585 C GLU A 43 3.637 -3.226 -0.545 1.00 0.00 C ATOM 586 O GLU A 43 3.932 -3.487 -1.714 1.00 0.00 O ATOM 587 CB GLU A 43 5.732 -4.044 0.536 1.00 0.00 C ATOM 588 CG GLU A 43 6.389 -4.316 1.872 1.00 0.00 C ATOM 589 CD GLU A 43 6.343 -3.105 2.774 1.00 0.00 C ATOM 590 OE1 GLU A 43 5.342 -2.928 3.499 1.00 0.00 O ATOM 591 OE2 GLU A 43 7.301 -2.307 2.740 1.00 0.00 O ATOM 0 H GLU A 43 3.826 -5.867 -0.341 1.00 0.00 H new ATOM 0 HA GLU A 43 3.891 -3.580 1.535 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.056 -4.799 -0.180 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.075 -3.080 0.161 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.889 -5.152 2.360 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.426 -4.613 1.714 1.00 0.00 H new ATOM 598 N GLY A 44 2.826 -2.242 -0.207 1.00 0.00 N ATOM 599 CA GLY A 44 2.161 -1.460 -1.219 1.00 0.00 C ATOM 600 C GLY A 44 2.825 -0.122 -1.464 1.00 0.00 C ATOM 601 O GLY A 44 4.048 0.010 -1.365 1.00 0.00 O ATOM 0 H GLY A 44 2.616 -1.970 0.753 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.140 -2.025 -2.151 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.125 -1.296 -0.922 1.00 0.00 H new ATOM 605 N THR A 45 2.009 0.871 -1.778 1.00 0.00 N ATOM 606 CA THR A 45 2.485 2.204 -2.097 1.00 0.00 C ATOM 607 C THR A 45 1.499 3.258 -1.612 1.00 0.00 C ATOM 608 O THR A 45 0.287 3.031 -1.621 1.00 0.00 O ATOM 609 CB THR A 45 2.675 2.377 -3.619 1.00 0.00 C ATOM 610 OG1 THR A 45 1.956 1.366 -4.334 1.00 0.00 O ATOM 611 CG2 THR A 45 4.149 2.336 -3.999 1.00 0.00 C ATOM 0 H THR A 45 0.995 0.773 -1.819 1.00 0.00 H new ATOM 0 HA THR A 45 3.443 2.333 -1.594 1.00 0.00 H new ATOM 0 HB THR A 45 2.278 3.355 -3.893 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.086 1.491 -5.297 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.250 2.460 -5.077 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.679 3.141 -3.489 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.575 1.377 -3.703 1.00 0.00 H new ATOM 619 N PRO A 46 2.002 4.417 -1.158 1.00 0.00 N ATOM 620 CA PRO A 46 1.155 5.564 -0.840 1.00 0.00 C ATOM 621 C PRO A 46 0.358 5.979 -2.065 1.00 0.00 C ATOM 622 O PRO A 46 0.845 5.867 -3.189 1.00 0.00 O ATOM 623 CB PRO A 46 2.152 6.659 -0.446 1.00 0.00 C ATOM 624 CG PRO A 46 3.381 5.923 -0.043 1.00 0.00 C ATOM 625 CD PRO A 46 3.427 4.700 -0.913 1.00 0.00 C ATOM 0 HA PRO A 46 0.430 5.356 -0.053 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.349 7.333 -1.279 1.00 0.00 H new ATOM 0 HB3 PRO A 46 1.769 7.268 0.373 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.270 6.538 -0.185 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.346 5.652 1.012 1.00 0.00 H new ATOM 0 HD2 PRO A 46 3.968 4.885 -1.841 1.00 0.00 H new ATOM 0 HD3 PRO A 46 3.924 3.868 -0.414 1.00 0.00 H new ATOM 633 N LYS A 47 -0.863 6.439 -1.862 1.00 0.00 N ATOM 634 CA LYS A 47 -1.733 6.748 -2.980 1.00 0.00 C ATOM 635 C LYS A 47 -1.537 8.190 -3.427 1.00 0.00 C ATOM 636 O LYS A 47 -1.936 9.120 -2.721 1.00 0.00 O ATOM 637 CB LYS A 47 -3.195 6.523 -2.600 1.00 0.00 C ATOM 638 CG LYS A 47 -4.072 6.223 -3.796 1.00 0.00 C ATOM 639 CD LYS A 47 -5.506 6.652 -3.567 1.00 0.00 C ATOM 640 CE LYS A 47 -5.802 7.996 -4.222 1.00 0.00 C ATOM 641 NZ LYS A 47 -5.029 9.117 -3.618 1.00 0.00 N ATOM 0 H LYS A 47 -1.271 6.605 -0.942 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.474 6.083 -3.804 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -3.259 5.697 -1.892 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.574 7.409 -2.091 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.676 6.734 -4.674 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -4.042 5.154 -4.009 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -6.181 5.895 -3.967 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.700 6.718 -2.496 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.573 7.935 -5.286 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.868 8.209 -4.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.443 10.024 -3.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.063 9.043 -2.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.040 9.068 -3.936 1.00 0.00 H new