USER MOD reduce.3.24.130724 H: found=0, std=0, add=243, rem=0, adj=17 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 4 THR OG1 : rot -34:sc= 1.24 USER MOD Set 1.2: A 47 LYS NZ :NH3+ -174:sc= 1.16 (180deg=-0.0428) USER MOD Set 2.1: A 16 CYS SG : rot -149:sc= -3.6! USER MOD Set 2.2: A 22 CYS SG : rot 139:sc= -3.39! USER MOD Set 2.3: A 28 CYS SG : rot -89:sc= -2.64! USER MOD Set 2.4: A 39 CYS SG : rot -135:sc= -2.92! USER MOD Set 3.1: A 11 GLN :FLIP amide:sc= -2.7! C(o=-6.1!,f=-2.9!) USER MOD Set 3.2: A 45 THR OG1 : rot 180:sc= -0.236 USER MOD Set 4.1: A 6 CYS SG : rot -44:sc= -2.61! USER MOD Set 4.2: A 14 CYS SG : rot 110:sc= -1.8! USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.939 USER MOD Single : A 12 ASN : amide:sc= 0.01 K(o=0.01,f=-7.6!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.209 F(o=-3.1!,f=-0.21) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.032 F(o=-1.3!,f=-0.032) 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= -0.283 F(o=-1.5!,f=-0.28) USER MOD Single : A 41 THR OG1 : rot 29:sc= 0.101 USER MOD ----------------------------------------------------------------- ATOM 56 N THR A 4 -7.469 8.946 0.991 1.00 0.00 N ATOM 57 CA THR A 4 -8.060 8.830 -0.325 1.00 0.00 C ATOM 58 C THR A 4 -8.430 7.385 -0.610 1.00 0.00 C ATOM 59 O THR A 4 -8.000 6.477 0.101 1.00 0.00 O ATOM 60 CB THR A 4 -7.099 9.346 -1.417 1.00 0.00 C ATOM 61 OG1 THR A 4 -5.774 8.836 -1.198 1.00 0.00 O ATOM 62 CG2 THR A 4 -7.066 10.866 -1.438 1.00 0.00 C ATOM 0 HA THR A 4 -8.960 9.444 -0.341 1.00 0.00 H new ATOM 0 HB THR A 4 -7.465 8.992 -2.381 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.608 8.759 -0.235 1.00 0.00 H new ATOM 0 HG21 THR A 4 -6.382 11.204 -2.216 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.066 11.249 -1.643 1.00 0.00 H new ATOM 0 HG23 THR A 4 -6.727 11.236 -0.470 1.00 0.00 H new ATOM 70 N ASP A 5 -9.221 7.175 -1.646 1.00 0.00 N ATOM 71 CA ASP A 5 -9.666 5.839 -2.012 1.00 0.00 C ATOM 72 C ASP A 5 -8.650 5.213 -2.948 1.00 0.00 C ATOM 73 O ASP A 5 -8.112 5.896 -3.818 1.00 0.00 O ATOM 74 CB ASP A 5 -11.016 5.899 -2.735 1.00 0.00 C ATOM 75 CG ASP A 5 -12.073 6.687 -1.989 1.00 0.00 C ATOM 76 OD1 ASP A 5 -12.130 7.925 -2.163 1.00 0.00 O ATOM 77 OD2 ASP A 5 -12.868 6.072 -1.251 1.00 0.00 O ATOM 0 H ASP A 5 -9.571 7.916 -2.253 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.769 5.247 -1.102 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -10.871 6.344 -3.719 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.378 4.883 -2.894 1.00 0.00 H new ATOM 82 N CYS A 6 -8.377 3.923 -2.770 1.00 0.00 N ATOM 83 CA CYS A 6 -7.429 3.241 -3.636 1.00 0.00 C ATOM 84 C CYS A 6 -7.908 3.298 -5.073 1.00 0.00 C ATOM 85 O CYS A 6 -9.062 2.999 -5.372 1.00 0.00 O ATOM 86 CB CYS A 6 -7.240 1.783 -3.243 1.00 0.00 C ATOM 87 SG CYS A 6 -6.911 1.506 -1.487 1.00 0.00 S ATOM 0 H CYS A 6 -8.793 3.339 -2.045 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.472 3.753 -3.529 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.135 1.227 -3.522 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.414 1.370 -3.822 1.00 0.00 H new ATOM 0 HG CYS A 6 -6.036 2.371 -1.068 1.00 0.00 H new ATOM 93 N THR A 7 -7.015 3.692 -5.952 1.00 0.00 N ATOM 94 CA THR A 7 -7.347 3.838 -7.354 1.00 0.00 C ATOM 95 C THR A 7 -6.600 2.804 -8.181 1.00 0.00 C ATOM 96 O THR A 7 -7.070 2.361 -9.229 1.00 0.00 O ATOM 97 CB THR A 7 -6.974 5.242 -7.842 1.00 0.00 C ATOM 98 OG1 THR A 7 -7.386 6.214 -6.873 1.00 0.00 O ATOM 99 CG2 THR A 7 -7.627 5.551 -9.180 1.00 0.00 C ATOM 0 H THR A 7 -6.048 3.919 -5.721 1.00 0.00 H new ATOM 0 HA THR A 7 -8.420 3.688 -7.472 1.00 0.00 H new ATOM 0 HB THR A 7 -5.892 5.281 -7.971 1.00 0.00 H new ATOM 0 HG1 THR A 7 -7.145 7.111 -7.186 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.344 6.554 -9.500 1.00 0.00 H new ATOM 0 HG22 THR A 7 -7.295 4.826 -9.923 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.711 5.496 -9.077 1.00 0.00 H new ATOM 107 N GLU A 8 -5.441 2.404 -7.689 1.00 0.00 N ATOM 108 CA GLU A 8 -4.602 1.473 -8.408 1.00 0.00 C ATOM 109 C GLU A 8 -4.357 0.240 -7.560 1.00 0.00 C ATOM 110 O GLU A 8 -4.374 0.303 -6.328 1.00 0.00 O ATOM 111 CB GLU A 8 -3.272 2.128 -8.773 1.00 0.00 C ATOM 112 CG GLU A 8 -2.899 1.992 -10.241 1.00 0.00 C ATOM 113 CD GLU A 8 -2.709 0.549 -10.651 1.00 0.00 C ATOM 114 OE1 GLU A 8 -3.712 -0.106 -11.004 1.00 0.00 O ATOM 115 OE2 GLU A 8 -1.562 0.062 -10.604 1.00 0.00 O ATOM 0 H GLU A 8 -5.063 2.712 -6.793 1.00 0.00 H new ATOM 0 HA GLU A 8 -5.110 1.181 -9.327 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -3.317 3.186 -8.517 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -2.482 1.686 -8.165 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -3.678 2.443 -10.855 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.981 2.547 -10.434 1.00 0.00 H new ATOM 122 N SER A 9 -4.112 -0.867 -8.225 1.00 0.00 N ATOM 123 CA SER A 9 -3.879 -2.124 -7.554 1.00 0.00 C ATOM 124 C SER A 9 -2.396 -2.262 -7.240 1.00 0.00 C ATOM 125 O SER A 9 -1.566 -2.355 -8.142 1.00 0.00 O ATOM 126 CB SER A 9 -4.356 -3.273 -8.440 1.00 0.00 C ATOM 127 OG SER A 9 -5.745 -3.160 -8.701 1.00 0.00 O ATOM 0 H SER A 9 -4.069 -0.920 -9.243 1.00 0.00 H new ATOM 0 HA SER A 9 -4.437 -2.155 -6.618 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.803 -3.269 -9.379 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.149 -4.225 -7.952 1.00 0.00 H new ATOM 0 HG SER A 9 -6.032 -3.904 -9.271 1.00 0.00 H new ATOM 133 N GLY A 10 -2.074 -2.274 -5.959 1.00 0.00 N ATOM 134 CA GLY A 10 -0.690 -2.254 -5.540 1.00 0.00 C ATOM 135 C GLY A 10 -0.421 -1.161 -4.533 1.00 0.00 C ATOM 136 O GLY A 10 0.638 -1.128 -3.916 1.00 0.00 O ATOM 0 H GLY A 10 -2.751 -2.297 -5.196 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.428 -3.219 -5.106 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.049 -2.111 -6.410 1.00 0.00 H new ATOM 140 N GLN A 11 -1.401 -0.290 -4.343 1.00 0.00 N ATOM 141 CA GLN A 11 -1.299 0.785 -3.356 1.00 0.00 C ATOM 142 C GLN A 11 -1.755 0.277 -1.998 1.00 0.00 C ATOM 143 O GLN A 11 -2.317 -0.806 -1.901 1.00 0.00 O ATOM 144 CB GLN A 11 -2.174 1.972 -3.754 1.00 0.00 C ATOM 145 CG GLN A 11 -1.396 3.099 -4.406 1.00 0.00 C ATOM 146 CD GLN A 11 -1.676 3.244 -5.883 1.00 0.00 C ATOM 147 OE1 GLN A 11 -2.647 4.078 -6.216 1.00 0.00 O flip ATOM 148 NE2 GLN A 11 -1.022 2.623 -6.717 1.00 0.00 N flip ATOM 0 H GLN A 11 -2.281 -0.304 -4.859 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.259 1.107 -3.310 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.948 1.630 -4.441 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.680 2.355 -2.868 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -1.638 4.036 -3.904 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.330 2.926 -4.261 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.281 1.990 -6.416 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -1.219 2.741 -7.711 1.00 0.00 H new ATOM 157 N ASN A 12 -1.506 1.042 -0.948 1.00 0.00 N ATOM 158 CA ASN A 12 -1.913 0.616 0.385 1.00 0.00 C ATOM 159 C ASN A 12 -2.460 1.746 1.237 1.00 0.00 C ATOM 160 O ASN A 12 -3.558 1.623 1.764 1.00 0.00 O ATOM 161 CB ASN A 12 -0.776 -0.075 1.130 1.00 0.00 C ATOM 162 CG ASN A 12 0.586 0.591 0.988 1.00 0.00 C ATOM 163 OD1 ASN A 12 0.696 1.789 0.740 1.00 0.00 O ATOM 164 ND2 ASN A 12 1.635 -0.190 1.185 1.00 0.00 N ATOM 0 H ASN A 12 -1.033 1.945 -0.987 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.722 -0.095 0.220 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.032 -0.123 2.189 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -0.700 -1.102 0.774 1.00 0.00 H new ATOM 0 HD21 ASN A 12 2.577 0.198 1.133 1.00 0.00 H new ATOM 0 HD22 ASN A 12 1.502 -1.181 1.389 1.00 0.00 H new ATOM 171 N LEU A 13 -1.669 2.807 1.391 1.00 0.00 N ATOM 172 CA LEU A 13 -2.011 3.980 2.219 1.00 0.00 C ATOM 173 C LEU A 13 -3.254 4.726 1.712 1.00 0.00 C ATOM 174 O LEU A 13 -3.210 5.924 1.427 1.00 0.00 O ATOM 175 CB LEU A 13 -0.818 4.942 2.260 1.00 0.00 C ATOM 176 CG LEU A 13 0.408 4.440 3.028 1.00 0.00 C ATOM 177 CD1 LEU A 13 1.624 5.293 2.704 1.00 0.00 C ATOM 178 CD2 LEU A 13 0.137 4.462 4.525 1.00 0.00 C ATOM 0 H LEU A 13 -0.757 2.884 0.940 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.243 3.612 3.218 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.518 5.164 1.236 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.146 5.881 2.707 1.00 0.00 H new ATOM 0 HG LEU A 13 0.611 3.414 2.722 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.486 4.923 3.258 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.830 5.241 1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.428 6.327 2.986 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.017 4.103 5.059 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.087 5.481 4.839 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.713 3.818 4.750 1.00 0.00 H new ATOM 190 N CYS A 14 -4.344 3.999 1.600 1.00 0.00 N ATOM 191 CA CYS A 14 -5.614 4.531 1.142 1.00 0.00 C ATOM 192 C CYS A 14 -6.753 3.685 1.707 1.00 0.00 C ATOM 193 O CYS A 14 -6.527 2.550 2.134 1.00 0.00 O ATOM 194 CB CYS A 14 -5.646 4.546 -0.390 1.00 0.00 C ATOM 195 SG CYS A 14 -4.684 3.230 -1.182 1.00 0.00 S ATOM 0 H CYS A 14 -4.376 3.005 1.828 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.736 5.555 1.495 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.682 4.468 -0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.273 5.509 -0.738 1.00 0.00 H new ATOM 0 HG CYS A 14 -5.492 2.369 -1.726 1.00 0.00 H new ATOM 201 N LEU A 15 -7.971 4.223 1.730 1.00 0.00 N ATOM 202 CA LEU A 15 -9.116 3.426 2.153 1.00 0.00 C ATOM 203 C LEU A 15 -9.441 2.404 1.081 1.00 0.00 C ATOM 204 O LEU A 15 -9.918 2.736 -0.005 1.00 0.00 O ATOM 205 CB LEU A 15 -10.364 4.265 2.491 1.00 0.00 C ATOM 206 CG LEU A 15 -10.429 5.673 1.902 1.00 0.00 C ATOM 207 CD1 LEU A 15 -11.876 6.090 1.698 1.00 0.00 C ATOM 208 CD2 LEU A 15 -9.741 6.661 2.826 1.00 0.00 C ATOM 0 H LEU A 15 -8.186 5.185 1.467 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.832 2.929 3.080 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -11.244 3.716 2.155 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -10.434 4.347 3.576 1.00 0.00 H new ATOM 0 HG LEU A 15 -9.918 5.669 0.939 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -11.909 7.095 1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -12.362 5.394 1.014 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -12.396 6.080 2.656 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -9.794 7.661 2.395 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -10.237 6.658 3.797 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.697 6.375 2.951 1.00 0.00 H new ATOM 220 N CYS A 16 -9.138 1.164 1.400 1.00 0.00 N ATOM 221 CA CYS A 16 -9.293 0.061 0.484 1.00 0.00 C ATOM 222 C CYS A 16 -10.686 -0.536 0.613 1.00 0.00 C ATOM 223 O CYS A 16 -11.533 -0.364 -0.265 1.00 0.00 O ATOM 224 CB CYS A 16 -8.220 -0.975 0.797 1.00 0.00 C ATOM 225 SG CYS A 16 -8.215 -2.436 -0.257 1.00 0.00 S ATOM 0 H CYS A 16 -8.773 0.893 2.313 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.177 0.403 -0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -7.244 -0.494 0.725 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -8.342 -1.296 1.832 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.795 -3.461 0.424 1.00 0.00 H new ATOM 231 N GLU A 17 -10.922 -1.217 1.722 1.00 0.00 N ATOM 232 CA GLU A 17 -12.245 -1.733 2.029 1.00 0.00 C ATOM 233 C GLU A 17 -13.072 -0.614 2.650 1.00 0.00 C ATOM 234 O GLU A 17 -12.490 0.357 3.127 1.00 0.00 O ATOM 235 CB GLU A 17 -12.143 -2.931 2.981 1.00 0.00 C ATOM 236 CG GLU A 17 -13.455 -3.673 3.198 1.00 0.00 C ATOM 237 CD GLU A 17 -14.110 -4.095 1.899 1.00 0.00 C ATOM 238 OE1 GLU A 17 -14.907 -3.306 1.348 1.00 0.00 O ATOM 239 OE2 GLU A 17 -13.836 -5.216 1.424 1.00 0.00 O ATOM 0 H GLU A 17 -10.213 -1.425 2.425 1.00 0.00 H new ATOM 0 HA GLU A 17 -12.730 -2.078 1.116 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -11.404 -3.630 2.589 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -11.772 -2.583 3.945 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -13.271 -4.555 3.811 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -14.141 -3.035 3.755 1.00 0.00 H new ATOM 246 N GLY A 18 -14.403 -0.781 2.637 1.00 0.00 N ATOM 247 CA GLY A 18 -15.367 0.214 3.138 1.00 0.00 C ATOM 248 C GLY A 18 -14.761 1.399 3.876 1.00 0.00 C ATOM 249 O GLY A 18 -14.640 2.492 3.320 1.00 0.00 O ATOM 0 H GLY A 18 -14.848 -1.623 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -15.945 0.591 2.294 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -16.067 -0.288 3.806 1.00 0.00 H new ATOM 253 N SER A 19 -14.380 1.189 5.127 1.00 0.00 N ATOM 254 CA SER A 19 -13.746 2.238 5.906 1.00 0.00 C ATOM 255 C SER A 19 -12.360 1.812 6.382 1.00 0.00 C ATOM 256 O SER A 19 -11.776 2.433 7.273 1.00 0.00 O ATOM 257 CB SER A 19 -14.634 2.601 7.094 1.00 0.00 C ATOM 258 OG SER A 19 -15.078 1.435 7.770 1.00 0.00 O ATOM 0 H SER A 19 -14.499 0.305 5.622 1.00 0.00 H new ATOM 0 HA SER A 19 -13.620 3.115 5.271 1.00 0.00 H new ATOM 0 HB2 SER A 19 -14.082 3.238 7.785 1.00 0.00 H new ATOM 0 HB3 SER A 19 -15.494 3.175 6.748 1.00 0.00 H new ATOM 0 HG SER A 19 -15.644 1.692 8.528 1.00 0.00 H new ATOM 264 N ASN A 20 -11.835 0.753 5.783 1.00 0.00 N ATOM 265 CA ASN A 20 -10.525 0.235 6.156 1.00 0.00 C ATOM 266 C ASN A 20 -9.428 0.945 5.379 1.00 0.00 C ATOM 267 O ASN A 20 -9.219 0.676 4.195 1.00 0.00 O ATOM 268 CB ASN A 20 -10.433 -1.266 5.885 1.00 0.00 C ATOM 269 CG ASN A 20 -11.355 -2.107 6.758 1.00 0.00 C ATOM 270 OD1 ASN A 20 -12.457 -1.527 7.208 1.00 0.00 O flip ATOM 271 ND2 ASN A 20 -11.069 -3.272 7.026 1.00 0.00 N flip ATOM 0 H ASN A 20 -12.296 0.234 5.035 1.00 0.00 H new ATOM 0 HA ASN A 20 -10.393 0.416 7.223 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -10.671 -1.452 4.838 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -9.404 -1.591 6.041 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -10.210 -3.683 6.660 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.690 -3.827 7.614 1.00 0.00 H new ATOM 278 N VAL A 21 -8.734 1.853 6.042 1.00 0.00 N ATOM 279 CA VAL A 21 -7.621 2.551 5.426 1.00 0.00 C ATOM 280 C VAL A 21 -6.340 1.768 5.662 1.00 0.00 C ATOM 281 O VAL A 21 -5.806 1.745 6.772 1.00 0.00 O ATOM 282 CB VAL A 21 -7.453 3.986 5.971 1.00 0.00 C ATOM 283 CG1 VAL A 21 -6.368 4.717 5.200 1.00 0.00 C ATOM 284 CG2 VAL A 21 -8.768 4.749 5.905 1.00 0.00 C ATOM 0 H VAL A 21 -8.922 2.124 7.007 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.832 2.628 4.359 1.00 0.00 H new ATOM 0 HB VAL A 21 -7.154 3.924 7.017 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.260 5.727 5.594 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.424 4.183 5.306 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.641 4.766 4.146 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.624 5.757 6.294 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -9.105 4.805 4.870 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -9.519 4.233 6.503 1.00 0.00 H new ATOM 294 N CYS A 22 -5.872 1.108 4.622 1.00 0.00 N ATOM 295 CA CYS A 22 -4.691 0.272 4.725 1.00 0.00 C ATOM 296 C CYS A 22 -3.419 1.105 4.709 1.00 0.00 C ATOM 297 O CYS A 22 -3.451 2.308 4.435 1.00 0.00 O ATOM 298 CB CYS A 22 -4.665 -0.762 3.599 1.00 0.00 C ATOM 299 SG CYS A 22 -5.005 -2.437 4.174 1.00 0.00 S ATOM 0 H CYS A 22 -6.292 1.134 3.693 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.737 -0.251 5.680 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.401 -0.487 2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.688 -0.741 3.116 1.00 0.00 H new ATOM 0 HG CYS A 22 -5.782 -3.039 3.323 1.00 0.00 H new ATOM 305 N GLY A 23 -2.301 0.455 5.010 1.00 0.00 N ATOM 306 CA GLY A 23 -1.032 1.138 5.053 1.00 0.00 C ATOM 307 C GLY A 23 0.118 0.203 4.771 1.00 0.00 C ATOM 308 O GLY A 23 0.036 -0.633 3.876 1.00 0.00 O ATOM 0 H GLY A 23 -2.256 -0.541 5.226 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.030 1.947 4.323 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -0.898 1.594 6.034 1.00 0.00 H new ATOM 312 N GLN A 24 1.158 0.277 5.575 1.00 0.00 N ATOM 313 CA GLN A 24 2.376 -0.461 5.293 1.00 0.00 C ATOM 314 C GLN A 24 2.279 -1.876 5.835 1.00 0.00 C ATOM 315 O GLN A 24 1.716 -2.114 6.905 1.00 0.00 O ATOM 316 CB GLN A 24 3.580 0.262 5.889 1.00 0.00 C ATOM 317 CG GLN A 24 3.878 1.596 5.222 1.00 0.00 C ATOM 318 CD GLN A 24 4.996 2.355 5.909 1.00 0.00 C ATOM 319 OE1 GLN A 24 5.102 2.193 7.217 1.00 0.00 O flip ATOM 320 NE2 GLN A 24 5.748 3.092 5.272 1.00 0.00 N flip ATOM 0 H GLN A 24 1.187 0.838 6.426 1.00 0.00 H new ATOM 0 HA GLN A 24 2.506 -0.519 4.212 1.00 0.00 H new ATOM 0 HB2 GLN A 24 3.405 0.427 6.952 1.00 0.00 H new ATOM 0 HB3 GLN A 24 4.457 -0.380 5.807 1.00 0.00 H new ATOM 0 HG2 GLN A 24 4.147 1.425 4.180 1.00 0.00 H new ATOM 0 HG3 GLN A 24 2.976 2.207 5.222 1.00 0.00 H new ATOM 0 HE21 GLN A 24 5.633 3.189 4.263 1.00 0.00 H new ATOM 0 HE22 GLN A 24 6.487 3.605 5.753 1.00 0.00 H new ATOM 329 N GLY A 25 2.813 -2.811 5.066 1.00 0.00 N ATOM 330 CA GLY A 25 2.654 -4.214 5.368 1.00 0.00 C ATOM 331 C GLY A 25 1.492 -4.807 4.609 1.00 0.00 C ATOM 332 O GLY A 25 1.306 -6.023 4.573 1.00 0.00 O ATOM 0 H GLY A 25 3.361 -2.618 4.227 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.569 -4.749 5.114 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.496 -4.343 6.439 1.00 0.00 H new ATOM 336 N ASN A 26 0.707 -3.939 3.988 1.00 0.00 N ATOM 337 CA ASN A 26 -0.426 -4.373 3.191 1.00 0.00 C ATOM 338 C ASN A 26 -0.273 -3.909 1.751 1.00 0.00 C ATOM 339 O ASN A 26 0.498 -2.990 1.458 1.00 0.00 O ATOM 340 CB ASN A 26 -1.735 -3.834 3.772 1.00 0.00 C ATOM 341 CG ASN A 26 -2.017 -4.353 5.171 1.00 0.00 C ATOM 342 OD1 ASN A 26 -2.690 -5.366 5.346 1.00 0.00 O ATOM 343 ND2 ASN A 26 -1.500 -3.663 6.180 1.00 0.00 N ATOM 0 H ASN A 26 0.836 -2.928 4.022 1.00 0.00 H new ATOM 0 HA ASN A 26 -0.455 -5.462 3.212 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -1.696 -2.745 3.795 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.559 -4.109 3.114 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.656 -3.969 7.140 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.946 -2.827 5.995 1.00 0.00 H new ATOM 350 N LYS A 27 -0.996 -4.563 0.857 1.00 0.00 N ATOM 351 CA LYS A 27 -1.012 -4.201 -0.545 1.00 0.00 C ATOM 352 C LYS A 27 -2.424 -4.383 -1.097 1.00 0.00 C ATOM 353 O LYS A 27 -2.904 -5.503 -1.254 1.00 0.00 O ATOM 354 CB LYS A 27 0.001 -5.045 -1.327 1.00 0.00 C ATOM 355 CG LYS A 27 0.022 -4.765 -2.822 1.00 0.00 C ATOM 356 CD LYS A 27 1.424 -4.934 -3.396 1.00 0.00 C ATOM 357 CE LYS A 27 1.968 -6.342 -3.187 1.00 0.00 C ATOM 358 NZ LYS A 27 1.429 -7.314 -4.175 1.00 0.00 N ATOM 0 H LYS A 27 -1.588 -5.361 1.086 1.00 0.00 H new ATOM 0 HA LYS A 27 -0.725 -3.155 -0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 27 0.997 -4.866 -0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -0.223 -6.100 -1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.666 -5.441 -3.331 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.331 -3.751 -3.009 1.00 0.00 H new ATOM 0 HD2 LYS A 27 1.408 -4.708 -4.462 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.095 -4.214 -2.928 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.055 -6.322 -3.258 1.00 0.00 H new ATOM 0 HE3 LYS A 27 1.721 -6.678 -2.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.830 -8.256 -3.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.393 -7.356 -4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.687 -7.011 -5.136 1.00 0.00 H new ATOM 372 N CYS A 28 -3.086 -3.275 -1.368 1.00 0.00 N ATOM 373 CA CYS A 28 -4.473 -3.283 -1.795 1.00 0.00 C ATOM 374 C CYS A 28 -4.580 -3.381 -3.306 1.00 0.00 C ATOM 375 O CYS A 28 -3.872 -2.685 -4.032 1.00 0.00 O ATOM 376 CB CYS A 28 -5.160 -2.011 -1.318 1.00 0.00 C ATOM 377 SG CYS A 28 -5.105 -1.781 0.469 1.00 0.00 S ATOM 0 H CYS A 28 -2.678 -2.343 -1.299 1.00 0.00 H new ATOM 0 HA CYS A 28 -4.960 -4.155 -1.359 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.691 -1.153 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -6.201 -2.028 -1.641 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.137 -2.356 1.012 1.00 0.00 H new ATOM 383 N ILE A 29 -5.472 -4.239 -3.774 1.00 0.00 N ATOM 384 CA ILE A 29 -5.682 -4.424 -5.196 1.00 0.00 C ATOM 385 C ILE A 29 -7.166 -4.377 -5.527 1.00 0.00 C ATOM 386 O ILE A 29 -8.005 -4.904 -4.792 1.00 0.00 O ATOM 387 CB ILE A 29 -5.071 -5.751 -5.698 1.00 0.00 C ATOM 388 CG1 ILE A 29 -5.517 -6.907 -4.809 1.00 0.00 C ATOM 389 CG2 ILE A 29 -3.551 -5.658 -5.719 1.00 0.00 C ATOM 390 CD1 ILE A 29 -5.056 -8.262 -5.299 1.00 0.00 C ATOM 0 H ILE A 29 -6.065 -4.821 -3.183 1.00 0.00 H new ATOM 0 HA ILE A 29 -5.174 -3.607 -5.708 1.00 0.00 H new ATOM 0 HB ILE A 29 -5.423 -5.935 -6.713 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.136 -6.746 -3.800 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.605 -6.905 -4.743 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.134 -6.600 -6.075 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.245 -4.851 -6.385 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.185 -5.456 -4.712 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.410 -9.035 -4.617 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.458 -8.445 -6.295 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.967 -8.284 -5.338 1.00 0.00 H new ATOM 402 N LEU A 30 -7.473 -3.703 -6.616 1.00 0.00 N ATOM 403 CA LEU A 30 -8.834 -3.536 -7.083 1.00 0.00 C ATOM 404 C LEU A 30 -9.174 -4.591 -8.128 1.00 0.00 C ATOM 405 O LEU A 30 -8.783 -4.476 -9.291 1.00 0.00 O ATOM 406 CB LEU A 30 -9.039 -2.137 -7.688 1.00 0.00 C ATOM 407 CG LEU A 30 -8.929 -0.956 -6.714 1.00 0.00 C ATOM 408 CD1 LEU A 30 -7.481 -0.660 -6.362 1.00 0.00 C ATOM 409 CD2 LEU A 30 -9.596 0.274 -7.306 1.00 0.00 C ATOM 0 H LEU A 30 -6.777 -3.251 -7.208 1.00 0.00 H new ATOM 0 HA LEU A 30 -9.495 -3.652 -6.224 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -8.306 -1.996 -8.482 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -10.024 -2.106 -8.154 1.00 0.00 H new ATOM 0 HG LEU A 30 -9.443 -1.229 -5.793 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -7.439 0.182 -5.671 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -7.034 -1.537 -5.894 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -6.929 -0.412 -7.269 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -9.512 1.106 -6.606 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -9.107 0.538 -8.244 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -10.649 0.062 -7.493 1.00 0.00 H new ATOM 518 N GLN A 38 -9.287 -5.294 -2.336 1.00 0.00 N ATOM 519 CA GLN A 38 -8.954 -6.170 -1.218 1.00 0.00 C ATOM 520 C GLN A 38 -7.556 -5.879 -0.684 1.00 0.00 C ATOM 521 O GLN A 38 -6.624 -5.615 -1.450 1.00 0.00 O ATOM 522 CB GLN A 38 -9.088 -7.634 -1.651 1.00 0.00 C ATOM 523 CG GLN A 38 -9.418 -8.599 -0.515 1.00 0.00 C ATOM 524 CD GLN A 38 -8.225 -8.948 0.347 1.00 0.00 C ATOM 525 OE1 GLN A 38 -7.066 -9.086 -0.270 1.00 0.00 O flip ATOM 526 NE2 GLN A 38 -8.356 -9.140 1.556 1.00 0.00 N flip ATOM 0 HA GLN A 38 -9.654 -5.979 -0.405 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -9.867 -7.706 -2.410 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -8.156 -7.949 -2.120 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -10.193 -8.158 0.112 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -9.832 -9.515 -0.936 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.269 -9.023 1.995 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -7.551 -9.416 2.119 1.00 0.00 H new ATOM 535 N CYS A 39 -7.433 -5.912 0.638 1.00 0.00 N ATOM 536 CA CYS A 39 -6.168 -5.678 1.318 1.00 0.00 C ATOM 537 C CYS A 39 -5.412 -6.986 1.518 1.00 0.00 C ATOM 538 O CYS A 39 -5.737 -7.764 2.414 1.00 0.00 O ATOM 539 CB CYS A 39 -6.412 -5.036 2.682 1.00 0.00 C ATOM 540 SG CYS A 39 -7.166 -3.393 2.633 1.00 0.00 S ATOM 0 H CYS A 39 -8.211 -6.103 1.269 1.00 0.00 H new ATOM 0 HA CYS A 39 -5.573 -5.009 0.696 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.053 -5.695 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.460 -4.966 3.209 1.00 0.00 H new ATOM 0 HG CYS A 39 -6.543 -2.605 3.458 1.00 0.00 H new ATOM 546 N VAL A 40 -4.426 -7.241 0.678 1.00 0.00 N ATOM 547 CA VAL A 40 -3.599 -8.422 0.834 1.00 0.00 C ATOM 548 C VAL A 40 -2.327 -8.057 1.598 1.00 0.00 C ATOM 549 O VAL A 40 -1.953 -6.888 1.663 1.00 0.00 O ATOM 550 CB VAL A 40 -3.269 -9.042 -0.542 1.00 0.00 C ATOM 551 CG1 VAL A 40 -2.022 -8.429 -1.160 1.00 0.00 C ATOM 552 CG2 VAL A 40 -3.145 -10.553 -0.437 1.00 0.00 C ATOM 0 H VAL A 40 -4.179 -6.649 -0.115 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.146 -9.171 1.407 1.00 0.00 H new ATOM 0 HB VAL A 40 -4.099 -8.813 -1.210 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.828 -8.895 -2.126 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -2.173 -7.358 -1.297 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.170 -8.594 -0.500 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.912 -10.968 -1.418 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.348 -10.805 0.262 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.086 -10.971 -0.080 1.00 0.00 H new ATOM 562 N THR A 41 -1.679 -9.041 2.194 1.00 0.00 N ATOM 563 CA THR A 41 -0.494 -8.783 2.994 1.00 0.00 C ATOM 564 C THR A 41 0.763 -8.807 2.136 1.00 0.00 C ATOM 565 O THR A 41 0.991 -9.752 1.377 1.00 0.00 O ATOM 566 CB THR A 41 -0.350 -9.815 4.124 1.00 0.00 C ATOM 567 OG1 THR A 41 -0.423 -11.143 3.582 1.00 0.00 O ATOM 568 CG2 THR A 41 -1.431 -9.625 5.177 1.00 0.00 C ATOM 0 H THR A 41 -1.951 -10.023 2.140 1.00 0.00 H new ATOM 0 HA THR A 41 -0.613 -7.791 3.429 1.00 0.00 H new ATOM 0 HB THR A 41 0.620 -9.669 4.600 1.00 0.00 H new ATOM 0 HG1 THR A 41 -0.089 -11.139 2.661 1.00 0.00 H new ATOM 0 HG21 THR A 41 -1.306 -10.368 5.965 1.00 0.00 H new ATOM 0 HG22 THR A 41 -1.351 -8.626 5.605 1.00 0.00 H new ATOM 0 HG23 THR A 41 -2.412 -9.745 4.717 1.00 0.00 H new ATOM 576 N GLY A 42 1.562 -7.758 2.252 1.00 0.00 N ATOM 577 CA GLY A 42 2.809 -7.672 1.513 1.00 0.00 C ATOM 578 C GLY A 42 3.447 -6.306 1.650 1.00 0.00 C ATOM 579 O GLY A 42 3.757 -5.867 2.756 1.00 0.00 O ATOM 0 H GLY A 42 1.368 -6.955 2.851 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.499 -8.434 1.874 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.623 -7.883 0.460 1.00 0.00 H new ATOM 583 N GLU A 43 3.657 -5.633 0.532 1.00 0.00 N ATOM 584 CA GLU A 43 4.131 -4.258 0.550 1.00 0.00 C ATOM 585 C GLU A 43 3.595 -3.532 -0.668 1.00 0.00 C ATOM 586 O GLU A 43 3.751 -3.995 -1.794 1.00 0.00 O ATOM 587 CB GLU A 43 5.666 -4.173 0.595 1.00 0.00 C ATOM 588 CG GLU A 43 6.362 -4.740 -0.629 1.00 0.00 C ATOM 589 CD GLU A 43 7.802 -4.291 -0.726 1.00 0.00 C ATOM 590 OE1 GLU A 43 8.678 -4.952 -0.127 1.00 0.00 O ATOM 591 OE2 GLU A 43 8.069 -3.273 -1.397 1.00 0.00 O ATOM 0 H GLU A 43 3.507 -6.016 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 43 3.763 -3.783 1.459 1.00 0.00 H new ATOM 0 HB2 GLU A 43 5.957 -3.129 0.712 1.00 0.00 H new ATOM 0 HB3 GLU A 43 6.021 -4.704 1.478 1.00 0.00 H new ATOM 0 HG2 GLU A 43 6.324 -5.829 -0.595 1.00 0.00 H new ATOM 0 HG3 GLU A 43 5.825 -4.431 -1.526 1.00 0.00 H new ATOM 598 N GLY A 44 2.939 -2.414 -0.434 1.00 0.00 N ATOM 599 CA GLY A 44 2.315 -1.695 -1.514 1.00 0.00 C ATOM 600 C GLY A 44 3.004 -0.385 -1.814 1.00 0.00 C ATOM 601 O GLY A 44 4.215 -0.253 -1.637 1.00 0.00 O ATOM 0 H GLY A 44 2.827 -1.990 0.487 1.00 0.00 H new ATOM 0 HA2 GLY A 44 2.319 -2.317 -2.409 1.00 0.00 H new ATOM 0 HA3 GLY A 44 1.272 -1.503 -1.263 1.00 0.00 H new ATOM 605 N THR A 45 2.218 0.584 -2.241 1.00 0.00 N ATOM 606 CA THR A 45 2.722 1.884 -2.629 1.00 0.00 C ATOM 607 C THR A 45 1.853 2.990 -2.047 1.00 0.00 C ATOM 608 O THR A 45 0.636 2.830 -1.916 1.00 0.00 O ATOM 609 CB THR A 45 2.739 2.021 -4.163 1.00 0.00 C ATOM 610 OG1 THR A 45 1.812 1.102 -4.750 1.00 0.00 O ATOM 611 CG2 THR A 45 4.132 1.788 -4.723 1.00 0.00 C ATOM 0 H THR A 45 1.206 0.490 -2.328 1.00 0.00 H new ATOM 0 HA THR A 45 3.737 1.976 -2.243 1.00 0.00 H new ATOM 0 HB THR A 45 2.442 3.039 -4.413 1.00 0.00 H new ATOM 0 HG1 THR A 45 1.829 1.198 -5.725 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.110 1.892 -5.808 1.00 0.00 H new ATOM 0 HG22 THR A 45 4.821 2.521 -4.302 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.466 0.784 -4.461 1.00 0.00 H new ATOM 619 N PRO A 46 2.463 4.117 -1.663 1.00 0.00 N ATOM 620 CA PRO A 46 1.715 5.302 -1.260 1.00 0.00 C ATOM 621 C PRO A 46 0.885 5.814 -2.429 1.00 0.00 C ATOM 622 O PRO A 46 1.341 5.783 -3.570 1.00 0.00 O ATOM 623 CB PRO A 46 2.801 6.314 -0.872 1.00 0.00 C ATOM 624 CG PRO A 46 4.033 5.502 -0.660 1.00 0.00 C ATOM 625 CD PRO A 46 3.916 4.328 -1.589 1.00 0.00 C ATOM 0 HA PRO A 46 1.018 5.113 -0.444 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.948 7.055 -1.658 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.527 6.858 0.032 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.928 6.085 -0.878 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.111 5.174 0.376 1.00 0.00 H new ATOM 0 HD2 PRO A 46 4.344 4.542 -2.568 1.00 0.00 H new ATOM 0 HD3 PRO A 46 4.433 3.451 -1.200 1.00 0.00 H new ATOM 633 N LYS A 47 -0.324 6.281 -2.156 1.00 0.00 N ATOM 634 CA LYS A 47 -1.243 6.628 -3.220 1.00 0.00 C ATOM 635 C LYS A 47 -1.041 8.074 -3.655 1.00 0.00 C ATOM 636 O LYS A 47 -1.327 9.001 -2.900 1.00 0.00 O ATOM 637 CB LYS A 47 -2.685 6.433 -2.758 1.00 0.00 C ATOM 638 CG LYS A 47 -3.632 6.139 -3.901 1.00 0.00 C ATOM 639 CD LYS A 47 -5.064 6.486 -3.554 1.00 0.00 C ATOM 640 CE LYS A 47 -5.521 7.742 -4.278 1.00 0.00 C ATOM 641 NZ LYS A 47 -4.826 8.969 -3.799 1.00 0.00 N ATOM 0 H LYS A 47 -0.686 6.426 -1.214 1.00 0.00 H new ATOM 0 HA LYS A 47 -1.043 5.972 -4.067 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -2.724 5.614 -2.040 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -3.019 7.330 -2.237 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -3.325 6.704 -4.781 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -3.568 5.083 -4.162 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -5.716 5.654 -3.819 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -5.154 6.631 -2.478 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -5.345 7.624 -5.347 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.596 7.863 -4.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -5.246 9.805 -4.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -4.929 9.046 -2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -3.816 8.914 -4.043 1.00 0.00 H new