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 -48:sc= -2.81! USER MOD Set 1.2: A 14 CYS SG : rot 114:sc= -0.906! USER MOD Set 1.3: A 16 CYS SG : rot 121:sc= -1.44! USER MOD Set 1.4: A 22 CYS SG : rot 88:sc= -4.39! USER MOD Set 1.5: A 28 CYS SG : rot 132:sc= -1.34! USER MOD Set 1.6: A 39 CYS SG : rot -79:sc= -3.94! USER MOD Set 2.1: A 4 THR OG1 : rot -34:sc= 1.41 USER MOD Set 2.2: A 7 THR OG1 : rot 180:sc= -0.569 USER MOD Set 2.3: A 47 LYS NZ :NH3+ 159:sc= 2.21 (180deg=1.06) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0569 USER MOD Single : A 11 GLN :FLIP amide:sc= -4.34! C(o=-7.3!,f=-4.3!) USER MOD Single : A 12 ASN : amide:sc= 0.0274 K(o=0.027,f=-7.8!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.0852 F(o=-2.2!,f=-0.085) USER MOD Single : A 24 GLN : amide:sc= -0.747 K(o=-0.75,f=-3!) 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= 0.0418 F(o=-2.6!,f=0.042) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0338 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.23 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -7.715 8.971 0.520 1.00 0.00 N ATOM 57 CA THR A 4 -8.888 8.789 -0.302 1.00 0.00 C ATOM 58 C THR A 4 -9.074 7.308 -0.594 1.00 0.00 C ATOM 59 O THR A 4 -8.453 6.472 0.059 1.00 0.00 O ATOM 60 CB THR A 4 -8.760 9.591 -1.612 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.428 9.463 -2.129 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.080 11.061 -1.390 1.00 0.00 C ATOM 0 HA THR A 4 -9.763 9.159 0.233 1.00 0.00 H new ATOM 0 HB THR A 4 -9.476 9.188 -2.329 1.00 0.00 H new ATOM 0 HG1 THR A 4 -6.793 9.399 -1.385 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.981 11.601 -2.332 1.00 0.00 H new ATOM 0 HG22 THR A 4 -10.101 11.159 -1.021 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.388 11.478 -0.658 1.00 0.00 H new ATOM 70 N ASP A 5 -9.892 6.973 -1.573 1.00 0.00 N ATOM 71 CA ASP A 5 -10.149 5.573 -1.881 1.00 0.00 C ATOM 72 C ASP A 5 -9.088 5.086 -2.858 1.00 0.00 C ATOM 73 O ASP A 5 -8.616 5.856 -3.689 1.00 0.00 O ATOM 74 CB ASP A 5 -11.541 5.396 -2.503 1.00 0.00 C ATOM 75 CG ASP A 5 -12.608 6.239 -1.826 1.00 0.00 C ATOM 76 OD1 ASP A 5 -13.012 5.912 -0.690 1.00 0.00 O ATOM 77 OD2 ASP A 5 -13.041 7.244 -2.431 1.00 0.00 O ATOM 0 H ASP A 5 -10.387 7.640 -2.165 1.00 0.00 H new ATOM 0 HA ASP A 5 -10.112 4.993 -0.959 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -11.496 5.658 -3.560 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.827 4.346 -2.447 1.00 0.00 H new ATOM 82 N CYS A 6 -8.690 3.826 -2.739 1.00 0.00 N ATOM 83 CA CYS A 6 -7.628 3.285 -3.583 1.00 0.00 C ATOM 84 C CYS A 6 -8.001 3.380 -5.053 1.00 0.00 C ATOM 85 O CYS A 6 -9.116 3.041 -5.446 1.00 0.00 O ATOM 86 CB CYS A 6 -7.343 1.827 -3.243 1.00 0.00 C ATOM 87 SG CYS A 6 -7.116 1.494 -1.482 1.00 0.00 S ATOM 0 H CYS A 6 -9.082 3.162 -2.072 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.735 3.880 -3.394 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.166 1.214 -3.612 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.447 1.512 -3.777 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.294 2.366 -0.978 1.00 0.00 H new ATOM 93 N THR A 7 -7.063 3.839 -5.859 1.00 0.00 N ATOM 94 CA THR A 7 -7.298 3.983 -7.284 1.00 0.00 C ATOM 95 C THR A 7 -6.477 2.963 -8.070 1.00 0.00 C ATOM 96 O THR A 7 -6.898 2.479 -9.121 1.00 0.00 O ATOM 97 CB THR A 7 -6.935 5.404 -7.744 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.562 6.368 -6.884 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.365 5.645 -9.183 1.00 0.00 C ATOM 0 H THR A 7 -6.131 4.119 -5.552 1.00 0.00 H new ATOM 0 HA THR A 7 -8.356 3.805 -7.474 1.00 0.00 H new ATOM 0 HB THR A 7 -5.852 5.511 -7.690 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.327 7.272 -7.180 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.094 6.659 -9.479 1.00 0.00 H new ATOM 0 HG22 THR A 7 -6.865 4.931 -9.837 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.444 5.519 -9.266 1.00 0.00 H new ATOM 107 N GLU A 8 -5.314 2.624 -7.536 1.00 0.00 N ATOM 108 CA GLU A 8 -4.395 1.721 -8.208 1.00 0.00 C ATOM 109 C GLU A 8 -4.228 0.436 -7.415 1.00 0.00 C ATOM 110 O GLU A 8 -4.363 0.424 -6.189 1.00 0.00 O ATOM 111 CB GLU A 8 -3.027 2.379 -8.383 1.00 0.00 C ATOM 112 CG GLU A 8 -2.900 3.285 -9.600 1.00 0.00 C ATOM 113 CD GLU A 8 -3.543 4.646 -9.411 1.00 0.00 C ATOM 114 OE1 GLU A 8 -3.723 5.081 -8.254 1.00 0.00 O ATOM 115 OE2 GLU A 8 -3.843 5.306 -10.423 1.00 0.00 O ATOM 0 H GLU A 8 -4.983 2.964 -6.633 1.00 0.00 H new ATOM 0 HA GLU A 8 -4.814 1.489 -9.187 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.804 2.962 -7.490 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.270 1.597 -8.450 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.844 3.420 -9.834 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.356 2.793 -10.459 1.00 0.00 H new ATOM 122 N SER A 9 -3.915 -0.636 -8.121 1.00 0.00 N ATOM 123 CA SER A 9 -3.674 -1.917 -7.491 1.00 0.00 C ATOM 124 C SER A 9 -2.202 -2.018 -7.125 1.00 0.00 C ATOM 125 O SER A 9 -1.330 -1.934 -7.991 1.00 0.00 O ATOM 126 CB SER A 9 -4.075 -3.051 -8.435 1.00 0.00 C ATOM 127 OG SER A 9 -5.431 -2.923 -8.835 1.00 0.00 O ATOM 0 H SER A 9 -3.822 -0.642 -9.137 1.00 0.00 H new ATOM 0 HA SER A 9 -4.276 -2.003 -6.586 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.430 -3.043 -9.314 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.927 -4.011 -7.940 1.00 0.00 H new ATOM 0 HG SER A 9 -5.665 -3.658 -9.439 1.00 0.00 H new ATOM 133 N GLY A 10 -1.930 -2.182 -5.842 1.00 0.00 N ATOM 134 CA GLY A 10 -0.565 -2.158 -5.367 1.00 0.00 C ATOM 135 C GLY A 10 -0.321 -1.020 -4.403 1.00 0.00 C ATOM 136 O GLY A 10 0.743 -0.924 -3.799 1.00 0.00 O ATOM 0 H GLY A 10 -2.633 -2.332 -5.118 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.335 -3.104 -4.877 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.113 -2.066 -6.216 1.00 0.00 H new ATOM 140 N GLN A 11 -1.323 -0.176 -4.242 1.00 0.00 N ATOM 141 CA GLN A 11 -1.253 0.946 -3.310 1.00 0.00 C ATOM 142 C GLN A 11 -1.742 0.496 -1.935 1.00 0.00 C ATOM 143 O GLN A 11 -2.338 -0.571 -1.811 1.00 0.00 O ATOM 144 CB GLN A 11 -2.123 2.097 -3.811 1.00 0.00 C ATOM 145 CG GLN A 11 -1.329 3.318 -4.235 1.00 0.00 C ATOM 146 CD GLN A 11 -1.509 3.662 -5.690 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.555 4.419 -5.982 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -0.732 3.240 -6.542 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.206 -0.244 -4.748 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.220 1.287 -3.237 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.719 1.750 -4.655 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.821 2.383 -3.024 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.631 4.170 -3.626 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.271 3.143 -4.037 1.00 0.00 H new ATOM 0 HE21 GLN A 11 0.060 2.660 -6.267 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -0.879 3.470 -7.525 1.00 0.00 H new ATOM 157 N ASN A 12 -1.491 1.294 -0.904 1.00 0.00 N ATOM 158 CA ASN A 12 -1.918 0.915 0.438 1.00 0.00 C ATOM 159 C ASN A 12 -2.558 2.054 1.211 1.00 0.00 C ATOM 160 O ASN A 12 -3.690 1.910 1.645 1.00 0.00 O ATOM 161 CB ASN A 12 -0.790 0.305 1.267 1.00 0.00 C ATOM 162 CG ASN A 12 0.546 1.022 1.189 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.628 2.221 0.935 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.608 0.278 1.461 1.00 0.00 N ATOM 0 H ASN A 12 -1.005 2.188 -0.967 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.679 0.153 0.273 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.105 0.275 2.310 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.647 -0.727 0.948 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.538 0.698 1.465 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.496 -0.715 1.667 1.00 0.00 H new ATOM 171 N LEU A 13 -1.822 3.151 1.391 1.00 0.00 N ATOM 172 CA LEU A 13 -2.268 4.320 2.180 1.00 0.00 C ATOM 173 C LEU A 13 -3.521 4.984 1.606 1.00 0.00 C ATOM 174 O LEU A 13 -3.511 6.155 1.222 1.00 0.00 O ATOM 175 CB LEU A 13 -1.139 5.350 2.279 1.00 0.00 C ATOM 176 CG LEU A 13 0.048 4.934 3.150 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.194 5.920 2.994 1.00 0.00 C ATOM 178 CD2 LEU A 13 -0.369 4.847 4.609 1.00 0.00 C ATOM 0 H LEU A 13 -0.889 3.263 0.993 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.526 3.948 3.172 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.775 5.564 1.274 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.550 6.279 2.673 1.00 0.00 H new ATOM 0 HG LEU A 13 0.385 3.951 2.822 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.030 5.609 3.621 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.512 5.946 1.952 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.863 6.913 3.298 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.487 4.550 5.215 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.730 5.820 4.943 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.164 4.109 4.717 1.00 0.00 H new ATOM 190 N CYS A 14 -4.578 4.212 1.548 1.00 0.00 N ATOM 191 CA CYS A 14 -5.869 4.655 1.073 1.00 0.00 C ATOM 192 C CYS A 14 -6.963 3.804 1.713 1.00 0.00 C ATOM 193 O CYS A 14 -6.688 2.712 2.216 1.00 0.00 O ATOM 194 CB CYS A 14 -5.920 4.558 -0.454 1.00 0.00 C ATOM 195 SG CYS A 14 -4.876 3.260 -1.154 1.00 0.00 S ATOM 0 H CYS A 14 -4.566 3.234 1.837 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.030 5.696 1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.951 4.383 -0.761 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.620 5.517 -0.877 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.624 2.355 -1.711 1.00 0.00 H new ATOM 201 N LEU A 15 -8.193 4.294 1.700 1.00 0.00 N ATOM 202 CA LEU A 15 -9.308 3.528 2.235 1.00 0.00 C ATOM 203 C LEU A 15 -9.781 2.531 1.185 1.00 0.00 C ATOM 204 O LEU A 15 -10.479 2.890 0.237 1.00 0.00 O ATOM 205 CB LEU A 15 -10.476 4.433 2.677 1.00 0.00 C ATOM 206 CG LEU A 15 -10.296 5.942 2.461 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.639 6.645 2.549 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.337 6.535 3.484 1.00 0.00 C ATOM 0 H LEU A 15 -8.443 5.210 1.328 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.961 2.999 3.123 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.373 4.117 2.144 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.659 4.260 3.738 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.872 6.091 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.500 7.715 2.394 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.307 6.251 1.783 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.075 6.474 3.533 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.230 7.605 3.305 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.730 6.372 4.488 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.364 6.053 3.393 1.00 0.00 H new ATOM 220 N CYS A 16 -9.354 1.289 1.342 1.00 0.00 N ATOM 221 CA CYS A 16 -9.687 0.233 0.404 1.00 0.00 C ATOM 222 C CYS A 16 -11.064 -0.339 0.700 1.00 0.00 C ATOM 223 O CYS A 16 -12.030 -0.073 -0.014 1.00 0.00 O ATOM 224 CB CYS A 16 -8.633 -0.874 0.472 1.00 0.00 C ATOM 225 SG CYS A 16 -9.024 -2.350 -0.497 1.00 0.00 S ATOM 0 H CYS A 16 -8.769 0.986 2.121 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.701 0.655 -0.601 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.680 -0.472 0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.498 -1.165 1.514 1.00 0.00 H new ATOM 0 HG CYS A 16 -8.090 -2.550 -1.379 1.00 0.00 H new ATOM 231 N GLU A 17 -11.133 -1.131 1.753 1.00 0.00 N ATOM 232 CA GLU A 17 -12.388 -1.705 2.201 1.00 0.00 C ATOM 233 C GLU A 17 -13.151 -0.632 2.960 1.00 0.00 C ATOM 234 O GLU A 17 -12.519 0.215 3.574 1.00 0.00 O ATOM 235 CB GLU A 17 -12.100 -2.910 3.103 1.00 0.00 C ATOM 236 CG GLU A 17 -13.205 -3.959 3.158 1.00 0.00 C ATOM 237 CD GLU A 17 -14.356 -3.568 4.059 1.00 0.00 C ATOM 238 OE1 GLU A 17 -14.182 -3.591 5.296 1.00 0.00 O ATOM 239 OE2 GLU A 17 -15.444 -3.261 3.537 1.00 0.00 O ATOM 0 H GLU A 17 -10.326 -1.394 2.319 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.985 -2.047 1.356 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.183 -3.389 2.760 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.912 -2.550 4.115 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.584 -4.131 2.150 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -12.784 -4.902 3.506 1.00 0.00 H new ATOM 246 N GLY A 18 -14.486 -0.687 2.883 1.00 0.00 N ATOM 247 CA GLY A 18 -15.393 0.265 3.543 1.00 0.00 C ATOM 248 C GLY A 18 -14.725 1.488 4.148 1.00 0.00 C ATOM 249 O GLY A 18 -14.639 2.542 3.514 1.00 0.00 O ATOM 0 H GLY A 18 -14.977 -1.406 2.351 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -16.134 0.599 2.816 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -15.933 -0.260 4.331 1.00 0.00 H new ATOM 253 N SER A 19 -14.256 1.345 5.382 1.00 0.00 N ATOM 254 CA SER A 19 -13.545 2.417 6.056 1.00 0.00 C ATOM 255 C SER A 19 -12.127 1.992 6.428 1.00 0.00 C ATOM 256 O SER A 19 -11.401 2.726 7.101 1.00 0.00 O ATOM 257 CB SER A 19 -14.297 2.830 7.316 1.00 0.00 C ATOM 258 OG SER A 19 -14.510 1.715 8.166 1.00 0.00 O ATOM 0 H SER A 19 -14.357 0.494 5.935 1.00 0.00 H new ATOM 0 HA SER A 19 -13.484 3.261 5.370 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.731 3.595 7.848 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.255 3.273 7.044 1.00 0.00 H new ATOM 0 HG SER A 19 -14.992 2.003 8.969 1.00 0.00 H new ATOM 264 N ASN A 20 -11.742 0.801 5.995 1.00 0.00 N ATOM 265 CA ASN A 20 -10.434 0.251 6.315 1.00 0.00 C ATOM 266 C ASN A 20 -9.344 0.994 5.558 1.00 0.00 C ATOM 267 O ASN A 20 -9.195 0.846 4.344 1.00 0.00 O ATOM 268 CB ASN A 20 -10.366 -1.242 5.980 1.00 0.00 C ATOM 269 CG ASN A 20 -11.177 -2.113 6.925 1.00 0.00 C ATOM 270 OD1 ASN A 20 -12.240 -1.564 7.488 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -10.847 -3.277 7.148 1.00 0.00 N flip ATOM 0 H ASN A 20 -12.322 0.193 5.417 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.276 0.375 7.386 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.723 -1.394 4.962 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.325 -1.565 6.004 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.021 -3.668 6.696 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.400 -3.851 7.785 1.00 0.00 H new ATOM 278 N VAL A 21 -8.587 1.795 6.287 1.00 0.00 N ATOM 279 CA VAL A 21 -7.508 2.571 5.701 1.00 0.00 C ATOM 280 C VAL A 21 -6.227 1.753 5.719 1.00 0.00 C ATOM 281 O VAL A 21 -5.545 1.664 6.743 1.00 0.00 O ATOM 282 CB VAL A 21 -7.275 3.895 6.459 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.247 4.758 5.739 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.582 4.649 6.638 1.00 0.00 C ATOM 0 H VAL A 21 -8.701 1.925 7.292 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.791 2.813 4.677 1.00 0.00 H new ATOM 0 HB VAL A 21 -6.882 3.656 7.447 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.099 5.686 6.292 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.301 4.220 5.674 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.604 4.987 4.735 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.395 5.579 7.175 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.009 4.874 5.661 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.281 4.036 7.207 1.00 0.00 H new ATOM 294 N CYS A 22 -5.918 1.143 4.592 1.00 0.00 N ATOM 295 CA CYS A 22 -4.739 0.308 4.479 1.00 0.00 C ATOM 296 C CYS A 22 -3.477 1.158 4.602 1.00 0.00 C ATOM 297 O CYS A 22 -3.495 2.362 4.320 1.00 0.00 O ATOM 298 CB CYS A 22 -4.756 -0.457 3.150 1.00 0.00 C ATOM 299 SG CYS A 22 -4.732 -2.252 3.336 1.00 0.00 S ATOM 0 H CYS A 22 -6.470 1.211 3.737 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.741 -0.419 5.291 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.647 -0.172 2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.895 -0.152 2.556 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.949 -2.692 3.453 1.00 0.00 H new ATOM 305 N GLY A 23 -2.395 0.543 5.049 1.00 0.00 N ATOM 306 CA GLY A 23 -1.150 1.259 5.193 1.00 0.00 C ATOM 307 C GLY A 23 0.045 0.369 4.968 1.00 0.00 C ATOM 308 O GLY A 23 0.109 -0.363 3.983 1.00 0.00 O ATOM 0 H GLY A 23 -2.358 -0.441 5.315 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.124 2.086 4.484 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -1.095 1.693 6.191 1.00 0.00 H new ATOM 312 N GLN A 24 0.969 0.378 5.904 1.00 0.00 N ATOM 313 CA GLN A 24 2.210 -0.348 5.741 1.00 0.00 C ATOM 314 C GLN A 24 2.043 -1.773 6.227 1.00 0.00 C ATOM 315 O GLN A 24 1.464 -2.023 7.287 1.00 0.00 O ATOM 316 CB GLN A 24 3.347 0.348 6.493 1.00 0.00 C ATOM 317 CG GLN A 24 3.997 1.502 5.725 1.00 0.00 C ATOM 318 CD GLN A 24 2.999 2.511 5.185 1.00 0.00 C ATOM 319 OE1 GLN A 24 2.619 3.459 5.873 1.00 0.00 O ATOM 320 NE2 GLN A 24 2.595 2.335 3.934 1.00 0.00 N ATOM 0 H GLN A 24 0.884 0.881 6.787 1.00 0.00 H new ATOM 0 HA GLN A 24 2.468 -0.366 4.682 1.00 0.00 H new ATOM 0 HB2 GLN A 24 2.962 0.728 7.439 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.113 -0.390 6.734 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.700 2.014 6.382 1.00 0.00 H new ATOM 0 HG3 GLN A 24 4.575 1.095 4.895 1.00 0.00 H new ATOM 0 HE21 GLN A 24 2.933 1.537 3.397 1.00 0.00 H new ATOM 0 HE22 GLN A 24 1.947 2.998 3.509 1.00 0.00 H new ATOM 329 N GLY A 25 2.534 -2.705 5.431 1.00 0.00 N ATOM 330 CA GLY A 25 2.347 -4.109 5.715 1.00 0.00 C ATOM 331 C GLY A 25 1.136 -4.662 5.010 1.00 0.00 C ATOM 332 O GLY A 25 0.805 -5.843 5.142 1.00 0.00 O ATOM 0 H GLY A 25 3.066 -2.511 4.582 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.233 -4.664 5.407 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.239 -4.252 6.790 1.00 0.00 H new ATOM 336 N ASN A 26 0.473 -3.802 4.261 1.00 0.00 N ATOM 337 CA ASN A 26 -0.651 -4.211 3.445 1.00 0.00 C ATOM 338 C ASN A 26 -0.545 -3.627 2.053 1.00 0.00 C ATOM 339 O ASN A 26 0.240 -2.707 1.805 1.00 0.00 O ATOM 340 CB ASN A 26 -1.973 -3.788 4.075 1.00 0.00 C ATOM 341 CG ASN A 26 -2.348 -4.633 5.274 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.941 -5.699 5.129 1.00 0.00 O ATOM 343 ND2 ASN A 26 -2.035 -4.154 6.465 1.00 0.00 N ATOM 0 H ASN A 26 0.697 -2.809 4.202 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.627 -5.299 3.379 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.908 -2.743 4.379 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.764 -3.854 3.328 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.286 -4.674 7.306 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.542 -3.265 6.543 1.00 0.00 H new ATOM 350 N LYS A 27 -1.326 -4.182 1.151 1.00 0.00 N ATOM 351 CA LYS A 27 -1.370 -3.730 -0.218 1.00 0.00 C ATOM 352 C LYS A 27 -2.758 -3.993 -0.797 1.00 0.00 C ATOM 353 O LYS A 27 -3.234 -5.125 -0.775 1.00 0.00 O ATOM 354 CB LYS A 27 -0.296 -4.456 -1.033 1.00 0.00 C ATOM 355 CG LYS A 27 -0.258 -4.063 -2.495 1.00 0.00 C ATOM 356 CD LYS A 27 1.121 -4.295 -3.092 1.00 0.00 C ATOM 357 CE LYS A 27 1.487 -5.768 -3.161 1.00 0.00 C ATOM 358 NZ LYS A 27 0.817 -6.452 -4.297 1.00 0.00 N ATOM 0 H LYS A 27 -1.951 -4.963 1.351 1.00 0.00 H new ATOM 0 HA LYS A 27 -1.172 -2.659 -0.260 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.679 -4.256 -0.589 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.465 -5.530 -0.961 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.998 -4.640 -3.049 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.530 -3.013 -2.599 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.155 -3.868 -4.094 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.865 -3.767 -2.495 1.00 0.00 H new ATOM 0 HE2 LYS A 27 2.568 -5.869 -3.262 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.207 -6.256 -2.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.092 -7.455 -4.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.215 -6.378 -4.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.104 -6.003 -5.190 1.00 0.00 H new ATOM 372 N CYS A 28 -3.419 -2.960 -1.289 1.00 0.00 N ATOM 373 CA CYS A 28 -4.736 -3.128 -1.880 1.00 0.00 C ATOM 374 C CYS A 28 -4.622 -3.413 -3.365 1.00 0.00 C ATOM 375 O CYS A 28 -3.880 -2.743 -4.084 1.00 0.00 O ATOM 376 CB CYS A 28 -5.615 -1.891 -1.671 1.00 0.00 C ATOM 377 SG CYS A 28 -7.185 -1.947 -2.564 1.00 0.00 S ATOM 0 H CYS A 28 -3.069 -2.002 -1.292 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.205 -3.974 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.818 -1.778 -0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.061 -1.007 -1.986 1.00 0.00 H new ATOM 0 HG CYS A 28 -8.154 -1.627 -1.759 1.00 0.00 H new ATOM 383 N ILE A 29 -5.352 -4.413 -3.814 1.00 0.00 N ATOM 384 CA ILE A 29 -5.422 -4.729 -5.226 1.00 0.00 C ATOM 385 C ILE A 29 -6.868 -4.714 -5.703 1.00 0.00 C ATOM 386 O ILE A 29 -7.687 -5.537 -5.291 1.00 0.00 O ATOM 387 CB ILE A 29 -4.770 -6.091 -5.537 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.149 -7.117 -4.471 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.259 -5.943 -5.629 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.610 -8.507 -4.736 1.00 0.00 C ATOM 0 H ILE A 29 -5.909 -5.025 -3.217 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.863 -3.963 -5.763 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.140 -6.445 -6.499 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.781 -6.774 -3.504 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.235 -7.167 -4.399 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.811 -6.912 -5.849 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.010 -5.239 -6.423 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -2.871 -5.571 -4.681 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.922 -9.177 -3.935 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.998 -8.873 -5.687 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.521 -8.473 -4.777 1.00 0.00 H new ATOM 402 N LEU A 30 -7.180 -3.746 -6.545 1.00 0.00 N ATOM 403 CA LEU A 30 -8.504 -3.622 -7.119 1.00 0.00 C ATOM 404 C LEU A 30 -8.595 -4.472 -8.381 1.00 0.00 C ATOM 405 O LEU A 30 -8.458 -3.962 -9.497 1.00 0.00 O ATOM 406 CB LEU A 30 -8.832 -2.160 -7.454 1.00 0.00 C ATOM 407 CG LEU A 30 -8.857 -1.187 -6.269 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.452 -0.723 -5.915 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.752 0.001 -6.579 1.00 0.00 C ATOM 0 H LEU A 30 -6.524 -3.026 -6.849 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.229 -3.972 -6.384 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.100 -1.801 -8.178 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.805 -2.130 -7.944 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.264 -1.712 -5.405 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.498 -0.034 -5.072 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -6.841 -1.585 -5.647 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -7.009 -0.217 -6.773 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.760 0.683 -5.728 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.373 0.522 -7.458 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.766 -0.348 -6.773 1.00 0.00 H new ATOM 518 N GLN A 38 -9.087 -5.573 -2.483 1.00 0.00 N ATOM 519 CA GLN A 38 -8.734 -6.346 -1.303 1.00 0.00 C ATOM 520 C GLN A 38 -7.488 -5.798 -0.633 1.00 0.00 C ATOM 521 O GLN A 38 -6.528 -5.421 -1.297 1.00 0.00 O ATOM 522 CB GLN A 38 -8.515 -7.812 -1.680 1.00 0.00 C ATOM 523 CG GLN A 38 -8.096 -8.710 -0.519 1.00 0.00 C ATOM 524 CD GLN A 38 -9.164 -8.863 0.549 1.00 0.00 C ATOM 525 OE1 GLN A 38 -9.039 -8.112 1.632 1.00 0.00 O flip ATOM 526 NE2 GLN A 38 -10.056 -9.696 0.430 1.00 0.00 N flip ATOM 0 HA GLN A 38 -9.561 -6.271 -0.597 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.436 -8.204 -2.112 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.752 -7.864 -2.456 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -7.839 -9.695 -0.908 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -7.194 -8.302 -0.063 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -10.120 -10.256 -0.420 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -10.734 -9.828 1.181 1.00 0.00 H new ATOM 535 N CYS A 39 -7.526 -5.756 0.687 1.00 0.00 N ATOM 536 CA CYS A 39 -6.364 -5.402 1.479 1.00 0.00 C ATOM 537 C CYS A 39 -5.557 -6.651 1.804 1.00 0.00 C ATOM 538 O CYS A 39 -5.774 -7.292 2.833 1.00 0.00 O ATOM 539 CB CYS A 39 -6.790 -4.713 2.774 1.00 0.00 C ATOM 540 SG CYS A 39 -7.366 -3.013 2.563 1.00 0.00 S ATOM 0 H CYS A 39 -8.359 -5.965 1.237 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.747 -4.714 0.901 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.585 -5.298 3.238 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.948 -4.715 3.466 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.343 -2.221 2.437 1.00 0.00 H new ATOM 546 N VAL A 40 -4.644 -7.005 0.914 1.00 0.00 N ATOM 547 CA VAL A 40 -3.797 -8.162 1.118 1.00 0.00 C ATOM 548 C VAL A 40 -2.544 -7.742 1.870 1.00 0.00 C ATOM 549 O VAL A 40 -2.198 -6.564 1.898 1.00 0.00 O ATOM 550 CB VAL A 40 -3.425 -8.819 -0.235 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.314 -8.059 -0.944 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.051 -10.283 -0.050 1.00 0.00 C ATOM 0 H VAL A 40 -4.473 -6.504 0.042 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.341 -8.900 1.707 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.309 -8.773 -0.870 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -2.082 -8.551 -1.889 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.639 -7.037 -1.138 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.424 -8.044 -0.315 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.795 -10.718 -1.016 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.195 -10.358 0.620 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.895 -10.823 0.378 1.00 0.00 H new ATOM 562 N THR A 41 -1.885 -8.692 2.496 1.00 0.00 N ATOM 563 CA THR A 41 -0.702 -8.393 3.271 1.00 0.00 C ATOM 564 C THR A 41 0.548 -8.453 2.410 1.00 0.00 C ATOM 565 O THR A 41 0.758 -9.403 1.652 1.00 0.00 O ATOM 566 CB THR A 41 -0.574 -9.348 4.467 1.00 0.00 C ATOM 567 OG1 THR A 41 -1.016 -10.655 4.086 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.397 -8.855 5.645 1.00 0.00 C ATOM 0 H THR A 41 -2.148 -9.677 2.483 1.00 0.00 H new ATOM 0 HA THR A 41 -0.805 -7.376 3.651 1.00 0.00 H new ATOM 0 HB THR A 41 0.473 -9.385 4.769 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.932 -11.264 4.849 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.290 -9.548 6.479 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.046 -7.868 5.946 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.446 -8.795 5.356 1.00 0.00 H new ATOM 576 N GLY A 42 1.352 -7.411 2.512 1.00 0.00 N ATOM 577 CA GLY A 42 2.565 -7.311 1.733 1.00 0.00 C ATOM 578 C GLY A 42 3.180 -5.935 1.840 1.00 0.00 C ATOM 579 O GLY A 42 3.273 -5.377 2.933 1.00 0.00 O ATOM 0 H GLY A 42 1.182 -6.619 3.132 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.281 -8.058 2.075 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.347 -7.533 0.688 1.00 0.00 H new ATOM 583 N GLU A 43 3.593 -5.379 0.717 1.00 0.00 N ATOM 584 CA GLU A 43 4.120 -4.024 0.693 1.00 0.00 C ATOM 585 C GLU A 43 3.501 -3.248 -0.461 1.00 0.00 C ATOM 586 O GLU A 43 3.704 -3.577 -1.630 1.00 0.00 O ATOM 587 CB GLU A 43 5.654 -4.019 0.595 1.00 0.00 C ATOM 588 CG GLU A 43 6.210 -4.743 -0.619 1.00 0.00 C ATOM 589 CD GLU A 43 7.683 -4.467 -0.821 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.022 -3.367 -1.309 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.512 -5.338 -0.478 1.00 0.00 O ATOM 0 H GLU A 43 3.575 -5.843 -0.191 1.00 0.00 H new ATOM 0 HA GLU A 43 3.854 -3.536 1.631 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.001 -2.986 0.577 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.064 -4.477 1.495 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.055 -5.816 -0.503 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.659 -4.436 -1.508 1.00 0.00 H new ATOM 598 N GLY A 44 2.715 -2.240 -0.126 1.00 0.00 N ATOM 599 CA GLY A 44 2.063 -1.449 -1.141 1.00 0.00 C ATOM 600 C GLY A 44 2.828 -0.186 -1.472 1.00 0.00 C ATOM 601 O GLY A 44 4.053 -0.141 -1.365 1.00 0.00 O ATOM 0 H GLY A 44 2.517 -1.956 0.833 1.00 0.00 H new ATOM 0 HA2 GLY A 44 1.947 -2.047 -2.045 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.061 -1.185 -0.803 1.00 0.00 H new ATOM 605 N THR A 45 2.094 0.837 -1.861 1.00 0.00 N ATOM 606 CA THR A 45 2.669 2.123 -2.211 1.00 0.00 C ATOM 607 C THR A 45 1.779 3.255 -1.710 1.00 0.00 C ATOM 608 O THR A 45 0.551 3.134 -1.720 1.00 0.00 O ATOM 609 CB THR A 45 2.841 2.265 -3.738 1.00 0.00 C ATOM 610 OG1 THR A 45 2.057 1.286 -4.427 1.00 0.00 O ATOM 611 CG2 THR A 45 4.302 2.139 -4.143 1.00 0.00 C ATOM 0 H THR A 45 1.078 0.801 -1.944 1.00 0.00 H new ATOM 0 HA THR A 45 3.649 2.181 -1.737 1.00 0.00 H new ATOM 0 HB THR A 45 2.493 3.259 -4.018 1.00 0.00 H new ATOM 0 HG1 THR A 45 2.177 1.392 -5.394 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.390 2.243 -5.224 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.884 2.921 -3.654 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.680 1.162 -3.841 1.00 0.00 H new ATOM 619 N PRO A 46 2.382 4.357 -1.236 1.00 0.00 N ATOM 620 CA PRO A 46 1.631 5.545 -0.827 1.00 0.00 C ATOM 621 C PRO A 46 0.798 6.083 -1.981 1.00 0.00 C ATOM 622 O PRO A 46 1.310 6.270 -3.084 1.00 0.00 O ATOM 623 CB PRO A 46 2.719 6.547 -0.431 1.00 0.00 C ATOM 624 CG PRO A 46 3.920 5.714 -0.137 1.00 0.00 C ATOM 625 CD PRO A 46 3.834 4.532 -1.059 1.00 0.00 C ATOM 0 HA PRO A 46 0.929 5.341 -0.018 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.917 7.254 -1.236 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.420 7.131 0.440 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.838 6.277 -0.308 1.00 0.00 H new ATOM 0 HG3 PRO A 46 3.930 5.397 0.906 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.336 4.722 -2.007 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.298 3.646 -0.625 1.00 0.00 H new ATOM 633 N LYS A 47 -0.482 6.316 -1.729 1.00 0.00 N ATOM 634 CA LYS A 47 -1.394 6.713 -2.778 1.00 0.00 C ATOM 635 C LYS A 47 -1.429 8.230 -2.939 1.00 0.00 C ATOM 636 O LYS A 47 -1.888 8.946 -2.044 1.00 0.00 O ATOM 637 CB LYS A 47 -2.797 6.212 -2.462 1.00 0.00 C ATOM 638 CG LYS A 47 -3.709 6.287 -3.659 1.00 0.00 C ATOM 639 CD LYS A 47 -5.085 6.801 -3.296 1.00 0.00 C ATOM 640 CE LYS A 47 -5.804 7.298 -4.532 1.00 0.00 C ATOM 641 NZ LYS A 47 -7.113 7.914 -4.220 1.00 0.00 N ATOM 0 H LYS A 47 -0.907 6.235 -0.805 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.041 6.273 -3.711 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.743 5.181 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.218 6.803 -1.649 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.266 6.939 -4.411 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.799 5.298 -4.108 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.664 6.007 -2.825 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.999 7.608 -2.568 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.176 8.027 -5.044 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -5.953 6.466 -5.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -7.398 8.538 -5.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -7.827 7.168 -4.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -7.035 8.469 -3.344 1.00 0.00 H new