USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 254 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 7 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 11 GLN : amide:sc= -0.733 X(o=-0.73,f=-0.84) USER MOD Set 2.1: A 4 THR OG1 : rot -135:sc= 0.951 USER MOD Set 2.2: A 47 LYS NZ :NH3+ 176:sc= 1.26 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.947 USER MOD Single : A 12 ASN : amide:sc= -1.71 K(o=-1.7,f=-5!) USER MOD Single : A 19 SER OG : rot -39:sc= 0.121 USER MOD Single : A 20 ASN : amide:sc= -0.463 K(o=-0.46,f=-3.7!) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.417 K(o=-0.42,f=-5.6!) USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= 1.11 (180deg=0.18) USER MOD Single : A 37 ASN : amide:sc= -0.463 X(o=-0.46,f=-0.52) USER MOD Single : A 38 GLN : amide:sc= 0.0111 X(o=0.011,f=0) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N TYR A 3 -8.285 8.122 -3.518 1.00 0.84 N ATOM 34 CA TYR A 3 -7.001 7.451 -3.641 1.00 0.61 C ATOM 35 C TYR A 3 -6.994 6.589 -4.909 1.00 0.61 C ATOM 36 O TYR A 3 -7.936 6.650 -5.697 1.00 0.85 O ATOM 37 CB TYR A 3 -6.723 6.650 -2.367 1.00 0.72 C ATOM 38 CG TYR A 3 -6.602 7.518 -1.132 1.00 0.64 C ATOM 39 CD1 TYR A 3 -5.537 8.432 -1.018 1.00 1.21 C ATOM 40 CD2 TYR A 3 -7.556 7.427 -0.105 1.00 0.91 C ATOM 41 CE1 TYR A 3 -5.413 9.230 0.131 1.00 1.61 C ATOM 42 CE2 TYR A 3 -7.396 8.183 1.068 1.00 1.16 C ATOM 43 CZ TYR A 3 -6.309 9.060 1.196 1.00 1.40 C ATOM 44 OH TYR A 3 -6.101 9.723 2.368 1.00 1.86 O ATOM 0 HA TYR A 3 -6.193 8.175 -3.745 1.00 0.61 H new ATOM 0 HB2 TYR A 3 -7.525 5.927 -2.218 1.00 0.72 H new ATOM 0 HB3 TYR A 3 -5.802 6.082 -2.496 1.00 0.72 H new ATOM 0 HD1 TYR A 3 -4.814 8.520 -1.816 1.00 1.21 H new ATOM 0 HD2 TYR A 3 -8.411 6.777 -0.217 1.00 0.91 H new ATOM 0 HE1 TYR A 3 -4.631 9.972 0.194 1.00 1.61 H new ATOM 0 HE2 TYR A 3 -8.111 8.089 1.872 1.00 1.16 H new ATOM 0 HH TYR A 3 -6.813 9.497 3.003 1.00 1.86 H new ATOM 54 N THR A 4 -5.932 5.804 -5.123 1.00 0.51 N ATOM 55 CA THR A 4 -5.769 4.948 -6.297 1.00 0.52 C ATOM 56 C THR A 4 -5.071 3.650 -5.883 1.00 0.43 C ATOM 57 O THR A 4 -4.489 3.607 -4.799 1.00 0.40 O ATOM 58 CB THR A 4 -4.936 5.679 -7.361 1.00 0.68 C ATOM 59 OG1 THR A 4 -3.665 6.025 -6.844 1.00 0.76 O ATOM 60 CG2 THR A 4 -5.585 6.980 -7.839 1.00 0.86 C ATOM 0 H THR A 4 -5.149 5.747 -4.472 1.00 0.51 H new ATOM 0 HA THR A 4 -6.747 4.713 -6.717 1.00 0.52 H new ATOM 0 HB THR A 4 -4.860 4.985 -8.198 1.00 0.68 H new ATOM 0 HG1 THR A 4 -3.451 6.948 -7.093 1.00 0.76 H new ATOM 0 HG21 THR A 4 -4.949 7.450 -8.589 1.00 0.86 H new ATOM 0 HG22 THR A 4 -6.560 6.762 -8.275 1.00 0.86 H new ATOM 0 HG23 THR A 4 -5.709 7.657 -6.994 1.00 0.86 H new ATOM 68 N ASP A 5 -5.111 2.617 -6.732 1.00 0.44 N ATOM 69 CA ASP A 5 -4.567 1.301 -6.412 1.00 0.42 C ATOM 70 C ASP A 5 -3.037 1.324 -6.453 1.00 0.43 C ATOM 71 O ASP A 5 -2.439 2.284 -6.960 1.00 0.41 O ATOM 72 CB ASP A 5 -5.128 0.233 -7.364 1.00 0.49 C ATOM 73 CG ASP A 5 -6.582 -0.114 -7.065 1.00 0.62 C ATOM 74 OD1 ASP A 5 -7.394 0.837 -7.109 1.00 2.12 O ATOM 75 OD2 ASP A 5 -6.859 -1.314 -6.854 1.00 1.76 O ATOM 0 H ASP A 5 -5.524 2.675 -7.663 1.00 0.44 H new ATOM 0 HA ASP A 5 -4.873 1.041 -5.399 1.00 0.42 H new ATOM 0 HB2 ASP A 5 -5.047 0.589 -8.391 1.00 0.49 H new ATOM 0 HB3 ASP A 5 -4.521 -0.669 -7.290 1.00 0.49 H new ATOM 80 N CYS A 6 -2.393 0.285 -5.901 1.00 0.53 N ATOM 81 CA CYS A 6 -0.934 0.269 -5.816 1.00 0.48 C ATOM 82 C CYS A 6 -0.394 -0.308 -7.114 1.00 0.40 C ATOM 83 O CYS A 6 -0.996 -1.216 -7.684 1.00 0.60 O ATOM 84 CB CYS A 6 -0.386 -0.513 -4.614 1.00 0.66 C ATOM 85 SG CYS A 6 -0.544 0.204 -2.953 1.00 1.29 S ATOM 0 H CYS A 6 -2.854 -0.539 -5.515 1.00 0.53 H new ATOM 0 HA CYS A 6 -0.600 1.295 -5.665 1.00 0.48 H new ATOM 0 HB2 CYS A 6 -0.879 -1.485 -4.601 1.00 0.66 H new ATOM 0 HB3 CYS A 6 0.673 -0.695 -4.795 1.00 0.66 H new ATOM 90 N THR A 7 0.727 0.234 -7.591 1.00 0.36 N ATOM 91 CA THR A 7 1.265 -0.100 -8.900 1.00 0.49 C ATOM 92 C THR A 7 2.511 -0.989 -8.777 1.00 0.42 C ATOM 93 O THR A 7 2.905 -1.616 -9.757 1.00 0.65 O ATOM 94 CB THR A 7 1.497 1.196 -9.699 1.00 0.73 C ATOM 95 OG1 THR A 7 2.600 1.925 -9.205 1.00 0.88 O ATOM 96 CG2 THR A 7 0.283 2.131 -9.611 1.00 1.05 C ATOM 0 H THR A 7 1.284 0.916 -7.077 1.00 0.36 H new ATOM 0 HA THR A 7 0.546 -0.698 -9.460 1.00 0.49 H new ATOM 0 HB THR A 7 1.675 0.881 -10.727 1.00 0.73 H new ATOM 0 HG1 THR A 7 2.718 2.740 -9.737 1.00 0.88 H new ATOM 0 HG21 THR A 7 0.479 3.036 -10.185 1.00 1.05 H new ATOM 0 HG22 THR A 7 -0.595 1.627 -10.016 1.00 1.05 H new ATOM 0 HG23 THR A 7 0.101 2.394 -8.569 1.00 1.05 H new ATOM 104 N GLU A 8 3.117 -1.056 -7.585 1.00 0.39 N ATOM 105 CA GLU A 8 4.329 -1.809 -7.294 1.00 0.35 C ATOM 106 C GLU A 8 4.277 -2.314 -5.843 1.00 0.32 C ATOM 107 O GLU A 8 3.587 -1.724 -5.011 1.00 0.38 O ATOM 108 CB GLU A 8 5.555 -0.913 -7.546 1.00 0.45 C ATOM 109 CG GLU A 8 5.413 0.487 -6.929 1.00 0.77 C ATOM 110 CD GLU A 8 6.688 1.314 -7.045 1.00 1.40 C ATOM 111 OE1 GLU A 8 7.767 0.736 -6.794 1.00 2.41 O ATOM 112 OE2 GLU A 8 6.555 2.515 -7.366 1.00 2.44 O ATOM 0 H GLU A 8 2.756 -0.564 -6.768 1.00 0.39 H new ATOM 0 HA GLU A 8 4.407 -2.677 -7.948 1.00 0.35 H new ATOM 0 HB2 GLU A 8 6.442 -1.396 -7.136 1.00 0.45 H new ATOM 0 HB3 GLU A 8 5.713 -0.816 -8.620 1.00 0.45 H new ATOM 0 HG2 GLU A 8 4.596 1.015 -7.421 1.00 0.77 H new ATOM 0 HG3 GLU A 8 5.142 0.390 -5.878 1.00 0.77 H new ATOM 119 N SER A 9 4.967 -3.424 -5.541 1.00 0.30 N ATOM 120 CA SER A 9 5.020 -3.975 -4.191 1.00 0.29 C ATOM 121 C SER A 9 5.859 -3.091 -3.273 1.00 0.35 C ATOM 122 O SER A 9 6.732 -2.357 -3.726 1.00 0.59 O ATOM 123 CB SER A 9 5.622 -5.388 -4.188 1.00 0.37 C ATOM 124 OG SER A 9 4.638 -6.349 -4.496 1.00 0.39 O ATOM 0 H SER A 9 5.500 -3.958 -6.227 1.00 0.30 H new ATOM 0 HA SER A 9 3.994 -4.017 -3.826 1.00 0.29 H new ATOM 0 HB2 SER A 9 6.433 -5.445 -4.914 1.00 0.37 H new ATOM 0 HB3 SER A 9 6.054 -5.603 -3.211 1.00 0.37 H new ATOM 0 HG SER A 9 5.041 -7.243 -4.491 1.00 0.39 H new ATOM 130 N GLY A 10 5.625 -3.206 -1.964 1.00 0.27 N ATOM 131 CA GLY A 10 6.400 -2.481 -0.964 1.00 0.32 C ATOM 132 C GLY A 10 5.963 -1.018 -0.867 1.00 0.34 C ATOM 133 O GLY A 10 6.560 -0.235 -0.121 1.00 0.53 O ATOM 0 H GLY A 10 4.896 -3.802 -1.572 1.00 0.27 H new ATOM 0 HA2 GLY A 10 6.283 -2.962 0.007 1.00 0.32 H new ATOM 0 HA3 GLY A 10 7.459 -2.529 -1.218 1.00 0.32 H new ATOM 137 N GLN A 11 4.905 -0.656 -1.599 1.00 0.35 N ATOM 138 CA GLN A 11 4.427 0.704 -1.698 1.00 0.36 C ATOM 139 C GLN A 11 3.271 0.913 -0.736 1.00 0.37 C ATOM 140 O GLN A 11 2.687 -0.054 -0.256 1.00 0.52 O ATOM 141 CB GLN A 11 3.966 0.961 -3.136 1.00 0.44 C ATOM 142 CG GLN A 11 4.210 2.398 -3.595 1.00 0.82 C ATOM 143 CD GLN A 11 3.715 2.623 -5.020 1.00 0.93 C ATOM 144 OE1 GLN A 11 2.711 2.057 -5.456 1.00 2.37 O ATOM 145 NE2 GLN A 11 4.439 3.451 -5.761 1.00 1.15 N ATOM 0 H GLN A 11 4.355 -1.320 -2.144 1.00 0.35 H new ATOM 0 HA GLN A 11 5.226 1.399 -1.439 1.00 0.36 H new ATOM 0 HB2 GLN A 11 4.488 0.278 -3.806 1.00 0.44 H new ATOM 0 HB3 GLN A 11 2.903 0.736 -3.216 1.00 0.44 H new ATOM 0 HG2 GLN A 11 3.703 3.087 -2.920 1.00 0.82 H new ATOM 0 HG3 GLN A 11 5.275 2.623 -3.539 1.00 0.82 H new ATOM 0 HE21 GLN A 11 5.264 3.901 -5.365 1.00 1.15 H new ATOM 0 HE22 GLN A 11 4.171 3.638 -6.727 1.00 1.15 H new ATOM 154 N ASN A 12 2.908 2.161 -0.465 1.00 0.45 N ATOM 155 CA ASN A 12 1.793 2.478 0.406 1.00 0.50 C ATOM 156 C ASN A 12 1.131 3.766 -0.069 1.00 0.45 C ATOM 157 O ASN A 12 1.514 4.331 -1.096 1.00 0.42 O ATOM 158 CB ASN A 12 2.270 2.505 1.868 1.00 0.55 C ATOM 159 CG ASN A 12 3.050 3.760 2.253 1.00 0.61 C ATOM 160 OD1 ASN A 12 2.590 4.883 2.079 1.00 1.20 O ATOM 161 ND2 ASN A 12 4.225 3.590 2.837 1.00 0.95 N ATOM 0 H ASN A 12 3.382 2.980 -0.846 1.00 0.45 H new ATOM 0 HA ASN A 12 1.022 1.708 0.360 1.00 0.50 H new ATOM 0 HB2 ASN A 12 1.403 2.416 2.522 1.00 0.55 H new ATOM 0 HB3 ASN A 12 2.897 1.632 2.049 1.00 0.55 H new ATOM 0 HD21 ASN A 12 4.761 4.400 3.149 1.00 0.95 H new ATOM 0 HD22 ASN A 12 4.595 2.649 2.975 1.00 0.95 H new ATOM 168 N LEU A 13 0.124 4.210 0.683 1.00 0.48 N ATOM 169 CA LEU A 13 -0.730 5.343 0.368 1.00 0.56 C ATOM 170 C LEU A 13 -1.560 5.049 -0.882 1.00 0.57 C ATOM 171 O LEU A 13 -1.863 5.931 -1.683 1.00 0.76 O ATOM 172 CB LEU A 13 0.089 6.646 0.284 1.00 0.72 C ATOM 173 CG LEU A 13 -0.057 7.545 1.519 1.00 0.61 C ATOM 174 CD1 LEU A 13 0.712 8.837 1.226 1.00 2.07 C ATOM 175 CD2 LEU A 13 -1.523 7.878 1.833 1.00 2.50 C ATOM 0 H LEU A 13 -0.125 3.766 1.567 1.00 0.48 H new ATOM 0 HA LEU A 13 -1.442 5.499 1.178 1.00 0.56 H new ATOM 0 HB2 LEU A 13 1.141 6.396 0.150 1.00 0.72 H new ATOM 0 HB3 LEU A 13 -0.221 7.204 -0.600 1.00 0.72 H new ATOM 0 HG LEU A 13 0.337 7.023 2.391 1.00 0.61 H new ATOM 0 HD11 LEU A 13 0.635 9.508 2.081 1.00 2.07 H new ATOM 0 HD12 LEU A 13 1.761 8.603 1.042 1.00 2.07 H new ATOM 0 HD13 LEU A 13 0.289 9.321 0.346 1.00 2.07 H new ATOM 0 HD21 LEU A 13 -1.570 8.516 2.715 1.00 2.50 H new ATOM 0 HD22 LEU A 13 -1.968 8.398 0.985 1.00 2.50 H new ATOM 0 HD23 LEU A 13 -2.073 6.956 2.022 1.00 2.50 H new ATOM 187 N CYS A 14 -1.958 3.787 -1.032 1.00 0.49 N ATOM 188 CA CYS A 14 -2.706 3.324 -2.179 1.00 0.49 C ATOM 189 C CYS A 14 -3.653 2.210 -1.743 1.00 0.47 C ATOM 190 O CYS A 14 -3.437 1.573 -0.706 1.00 0.48 O ATOM 191 CB CYS A 14 -1.757 3.012 -3.352 1.00 0.50 C ATOM 192 SG CYS A 14 -0.143 2.223 -3.076 1.00 0.92 S ATOM 0 H CYS A 14 -1.763 3.056 -0.348 1.00 0.49 H new ATOM 0 HA CYS A 14 -3.356 4.100 -2.582 1.00 0.49 H new ATOM 0 HB2 CYS A 14 -2.307 2.376 -4.046 1.00 0.50 H new ATOM 0 HB3 CYS A 14 -1.567 3.954 -3.866 1.00 0.50 H new ATOM 197 N LEU A 15 -4.766 2.087 -2.471 1.00 0.42 N ATOM 198 CA LEU A 15 -5.867 1.185 -2.177 1.00 0.39 C ATOM 199 C LEU A 15 -5.389 -0.230 -2.487 1.00 0.51 C ATOM 200 O LEU A 15 -5.138 -0.571 -3.639 1.00 0.93 O ATOM 201 CB LEU A 15 -7.111 1.570 -2.999 1.00 0.36 C ATOM 202 CG LEU A 15 -7.577 3.024 -2.804 1.00 0.36 C ATOM 203 CD1 LEU A 15 -8.951 3.241 -3.448 1.00 0.39 C ATOM 204 CD2 LEU A 15 -7.685 3.372 -1.319 1.00 0.34 C ATOM 0 H LEU A 15 -4.925 2.638 -3.314 1.00 0.42 H new ATOM 0 HA LEU A 15 -6.160 1.249 -1.129 1.00 0.39 H new ATOM 0 HB2 LEU A 15 -6.898 1.408 -4.056 1.00 0.36 H new ATOM 0 HB3 LEU A 15 -7.929 0.900 -2.733 1.00 0.36 H new ATOM 0 HG LEU A 15 -6.835 3.667 -3.278 1.00 0.36 H new ATOM 0 HD11 LEU A 15 -9.263 4.275 -3.300 1.00 0.39 H new ATOM 0 HD12 LEU A 15 -8.890 3.030 -4.516 1.00 0.39 H new ATOM 0 HD13 LEU A 15 -9.678 2.573 -2.987 1.00 0.39 H new ATOM 0 HD21 LEU A 15 -8.016 4.405 -1.210 1.00 0.34 H new ATOM 0 HD22 LEU A 15 -8.405 2.708 -0.841 1.00 0.34 H new ATOM 0 HD23 LEU A 15 -6.711 3.252 -0.845 1.00 0.34 H new ATOM 216 N CYS A 16 -5.162 -1.019 -1.441 1.00 0.36 N ATOM 217 CA CYS A 16 -4.492 -2.307 -1.547 1.00 0.37 C ATOM 218 C CYS A 16 -5.519 -3.417 -1.370 1.00 0.42 C ATOM 219 O CYS A 16 -5.787 -4.185 -2.290 1.00 0.54 O ATOM 220 CB CYS A 16 -3.407 -2.407 -0.476 1.00 0.32 C ATOM 221 SG CYS A 16 -2.403 -3.897 -0.643 1.00 0.36 S ATOM 0 H CYS A 16 -5.441 -0.779 -0.490 1.00 0.36 H new ATOM 0 HA CYS A 16 -4.025 -2.406 -2.527 1.00 0.37 H new ATOM 0 HB2 CYS A 16 -2.762 -1.530 -0.534 1.00 0.32 H new ATOM 0 HB3 CYS A 16 -3.872 -2.395 0.510 1.00 0.32 H new ATOM 226 N GLU A 17 -6.113 -3.454 -0.175 1.00 0.41 N ATOM 227 CA GLU A 17 -7.264 -4.272 0.155 1.00 0.51 C ATOM 228 C GLU A 17 -8.532 -3.431 -0.018 1.00 0.44 C ATOM 229 O GLU A 17 -8.898 -2.647 0.858 1.00 0.48 O ATOM 230 CB GLU A 17 -7.098 -4.797 1.591 1.00 0.65 C ATOM 231 CG GLU A 17 -6.593 -6.245 1.572 1.00 1.08 C ATOM 232 CD GLU A 17 -7.727 -7.194 1.196 1.00 2.79 C ATOM 233 OE1 GLU A 17 -8.625 -7.353 2.049 1.00 3.90 O ATOM 234 OE2 GLU A 17 -7.697 -7.705 0.057 1.00 3.87 O ATOM 0 H GLU A 17 -5.788 -2.892 0.612 1.00 0.41 H new ATOM 0 HA GLU A 17 -7.346 -5.134 -0.507 1.00 0.51 H new ATOM 0 HB2 GLU A 17 -6.396 -4.167 2.137 1.00 0.65 H new ATOM 0 HB3 GLU A 17 -8.051 -4.744 2.118 1.00 0.65 H new ATOM 0 HG2 GLU A 17 -5.775 -6.343 0.858 1.00 1.08 H new ATOM 0 HG3 GLU A 17 -6.195 -6.512 2.551 1.00 1.08 H new ATOM 241 N GLY A 18 -9.212 -3.589 -1.156 1.00 0.40 N ATOM 242 CA GLY A 18 -10.471 -2.907 -1.415 1.00 0.41 C ATOM 243 C GLY A 18 -10.287 -1.393 -1.350 1.00 0.36 C ATOM 244 O GLY A 18 -9.322 -0.868 -1.896 1.00 0.34 O ATOM 0 H GLY A 18 -8.902 -4.192 -1.918 1.00 0.40 H new ATOM 0 HA2 GLY A 18 -10.849 -3.191 -2.397 1.00 0.41 H new ATOM 0 HA3 GLY A 18 -11.217 -3.220 -0.684 1.00 0.41 H new ATOM 248 N SER A 19 -11.192 -0.691 -0.662 1.00 0.41 N ATOM 249 CA SER A 19 -11.103 0.755 -0.484 1.00 0.41 C ATOM 250 C SER A 19 -10.161 1.112 0.677 1.00 0.39 C ATOM 251 O SER A 19 -9.947 2.288 0.966 1.00 0.47 O ATOM 252 CB SER A 19 -12.519 1.313 -0.268 1.00 0.52 C ATOM 253 OG SER A 19 -12.561 2.721 -0.401 1.00 0.77 O ATOM 0 H SER A 19 -12.006 -1.112 -0.214 1.00 0.41 H new ATOM 0 HA SER A 19 -10.677 1.211 -1.377 1.00 0.41 H new ATOM 0 HB2 SER A 19 -13.201 0.861 -0.988 1.00 0.52 H new ATOM 0 HB3 SER A 19 -12.872 1.032 0.724 1.00 0.52 H new ATOM 0 HG SER A 19 -11.756 3.111 -0.002 1.00 0.77 H new ATOM 259 N ASN A 20 -9.617 0.118 1.386 1.00 0.42 N ATOM 260 CA ASN A 20 -8.819 0.358 2.575 1.00 0.45 C ATOM 261 C ASN A 20 -7.448 0.875 2.138 1.00 0.35 C ATOM 262 O ASN A 20 -6.741 0.228 1.362 1.00 0.33 O ATOM 263 CB ASN A 20 -8.693 -0.908 3.434 1.00 0.56 C ATOM 264 CG ASN A 20 -10.031 -1.587 3.757 1.00 0.73 C ATOM 265 OD1 ASN A 20 -10.936 -1.677 2.931 1.00 1.77 O ATOM 266 ND2 ASN A 20 -10.183 -2.074 4.984 1.00 1.74 N ATOM 0 H ASN A 20 -9.721 -0.868 1.147 1.00 0.42 H new ATOM 0 HA ASN A 20 -9.310 1.104 3.199 1.00 0.45 H new ATOM 0 HB2 ASN A 20 -8.052 -1.622 2.917 1.00 0.56 H new ATOM 0 HB3 ASN A 20 -8.194 -0.651 4.369 1.00 0.56 H new ATOM 0 HD21 ASN A 20 -11.057 -2.528 5.248 1.00 1.74 H new ATOM 0 HD22 ASN A 20 -9.425 -1.994 5.662 1.00 1.74 H new ATOM 273 N VAL A 21 -7.084 2.062 2.624 1.00 0.42 N ATOM 274 CA VAL A 21 -5.886 2.765 2.209 1.00 0.43 C ATOM 275 C VAL A 21 -4.709 2.245 3.029 1.00 0.45 C ATOM 276 O VAL A 21 -4.764 2.245 4.260 1.00 0.55 O ATOM 277 CB VAL A 21 -6.058 4.279 2.425 1.00 0.66 C ATOM 278 CG1 VAL A 21 -5.002 5.038 1.606 1.00 1.87 C ATOM 279 CG2 VAL A 21 -7.463 4.780 2.069 1.00 2.79 C ATOM 0 H VAL A 21 -7.626 2.563 3.327 1.00 0.42 H new ATOM 0 HA VAL A 21 -5.703 2.591 1.149 1.00 0.43 H new ATOM 0 HB VAL A 21 -5.920 4.471 3.489 1.00 0.66 H new ATOM 0 HG11 VAL A 21 -5.124 6.110 1.759 1.00 1.87 H new ATOM 0 HG12 VAL A 21 -4.005 4.737 1.929 1.00 1.87 H new ATOM 0 HG13 VAL A 21 -5.126 4.806 0.548 1.00 1.87 H new ATOM 0 HG21 VAL A 21 -7.521 5.855 2.243 1.00 2.79 H new ATOM 0 HG22 VAL A 21 -7.669 4.570 1.019 1.00 2.79 H new ATOM 0 HG23 VAL A 21 -8.199 4.272 2.692 1.00 2.79 H new ATOM 289 N CYS A 22 -3.635 1.809 2.369 1.00 0.45 N ATOM 290 CA CYS A 22 -2.477 1.297 3.086 1.00 0.46 C ATOM 291 C CYS A 22 -1.673 2.460 3.674 1.00 0.52 C ATOM 292 O CYS A 22 -0.827 3.024 2.989 1.00 0.61 O ATOM 293 CB CYS A 22 -1.639 0.434 2.138 1.00 0.52 C ATOM 294 SG CYS A 22 -0.395 -0.587 2.962 1.00 0.63 S ATOM 0 H CYS A 22 -3.547 1.802 1.353 1.00 0.45 H new ATOM 0 HA CYS A 22 -2.793 0.670 3.919 1.00 0.46 H new ATOM 0 HB2 CYS A 22 -2.307 -0.215 1.571 1.00 0.52 H new ATOM 0 HB3 CYS A 22 -1.140 1.084 1.419 1.00 0.52 H new ATOM 299 N GLY A 23 -1.958 2.875 4.910 1.00 0.59 N ATOM 300 CA GLY A 23 -1.237 3.971 5.554 1.00 0.76 C ATOM 301 C GLY A 23 0.268 3.695 5.712 1.00 0.62 C ATOM 302 O GLY A 23 0.717 2.550 5.662 1.00 0.46 O ATOM 0 H GLY A 23 -2.690 2.463 5.488 1.00 0.59 H new ATOM 0 HA2 GLY A 23 -1.374 4.881 4.969 1.00 0.76 H new ATOM 0 HA3 GLY A 23 -1.671 4.155 6.537 1.00 0.76 H new ATOM 306 N GLN A 24 1.054 4.758 5.927 1.00 0.79 N ATOM 307 CA GLN A 24 2.468 4.665 6.273 1.00 0.78 C ATOM 308 C GLN A 24 2.709 3.707 7.448 1.00 0.69 C ATOM 309 O GLN A 24 1.825 3.494 8.273 1.00 0.72 O ATOM 310 CB GLN A 24 3.033 6.053 6.603 1.00 0.99 C ATOM 311 CG GLN A 24 2.150 6.813 7.607 1.00 1.65 C ATOM 312 CD GLN A 24 2.970 7.751 8.484 1.00 2.33 C ATOM 313 OE1 GLN A 24 3.052 8.946 8.224 1.00 2.75 O ATOM 314 NE2 GLN A 24 3.582 7.214 9.536 1.00 3.71 N ATOM 0 H GLN A 24 0.715 5.718 5.863 1.00 0.79 H new ATOM 0 HA GLN A 24 2.988 4.262 5.404 1.00 0.78 H new ATOM 0 HB2 GLN A 24 4.038 5.947 7.012 1.00 0.99 H new ATOM 0 HB3 GLN A 24 3.122 6.635 5.686 1.00 0.99 H new ATOM 0 HG2 GLN A 24 1.396 7.386 7.067 1.00 1.65 H new ATOM 0 HG3 GLN A 24 1.618 6.099 8.236 1.00 1.65 H new ATOM 0 HE21 GLN A 24 3.493 6.215 9.723 1.00 3.71 H new ATOM 0 HE22 GLN A 24 4.141 7.801 10.155 1.00 3.71 H new ATOM 323 N GLY A 25 3.914 3.129 7.522 1.00 0.68 N ATOM 324 CA GLY A 25 4.241 2.090 8.497 1.00 0.70 C ATOM 325 C GLY A 25 3.953 0.696 7.935 1.00 0.76 C ATOM 326 O GLY A 25 4.502 -0.299 8.411 1.00 1.13 O ATOM 0 H GLY A 25 4.689 3.371 6.905 1.00 0.68 H new ATOM 0 HA2 GLY A 25 5.293 2.164 8.773 1.00 0.70 H new ATOM 0 HA3 GLY A 25 3.661 2.245 9.407 1.00 0.70 H new ATOM 330 N ASN A 26 3.121 0.635 6.894 1.00 0.49 N ATOM 331 CA ASN A 26 2.662 -0.555 6.208 1.00 0.45 C ATOM 332 C ASN A 26 3.087 -0.500 4.737 1.00 0.38 C ATOM 333 O ASN A 26 3.528 0.551 4.269 1.00 0.52 O ATOM 334 CB ASN A 26 1.126 -0.641 6.306 1.00 0.45 C ATOM 335 CG ASN A 26 0.528 -0.403 7.698 1.00 0.62 C ATOM 336 OD1 ASN A 26 1.218 -0.178 8.687 1.00 1.53 O ATOM 337 ND2 ASN A 26 -0.783 -0.576 7.826 1.00 1.07 N ATOM 0 H ASN A 26 2.727 1.482 6.485 1.00 0.49 H new ATOM 0 HA ASN A 26 3.104 -1.436 6.673 1.00 0.45 H new ATOM 0 HB2 ASN A 26 0.696 0.087 5.618 1.00 0.45 H new ATOM 0 HB3 ASN A 26 0.814 -1.627 5.962 1.00 0.45 H new ATOM 0 HD21 ASN A 26 -1.217 -0.522 8.747 1.00 1.07 H new ATOM 0 HD22 ASN A 26 -1.356 -0.763 7.003 1.00 1.07 H new ATOM 344 N LYS A 27 2.992 -1.631 4.023 1.00 0.33 N ATOM 345 CA LYS A 27 3.271 -1.757 2.602 1.00 0.39 C ATOM 346 C LYS A 27 2.338 -2.785 1.968 1.00 0.26 C ATOM 347 O LYS A 27 2.091 -3.834 2.560 1.00 0.32 O ATOM 348 CB LYS A 27 4.718 -2.187 2.321 1.00 0.73 C ATOM 349 CG LYS A 27 5.688 -2.223 3.500 1.00 1.23 C ATOM 350 CD LYS A 27 5.583 -3.531 4.299 1.00 1.96 C ATOM 351 CE LYS A 27 6.676 -4.547 3.930 1.00 1.05 C ATOM 352 NZ LYS A 27 8.043 -4.037 4.185 1.00 1.82 N ATOM 0 H LYS A 27 2.706 -2.514 4.446 1.00 0.33 H new ATOM 0 HA LYS A 27 3.112 -0.769 2.170 1.00 0.39 H new ATOM 0 HB2 LYS A 27 4.692 -3.182 1.877 1.00 0.73 H new ATOM 0 HB3 LYS A 27 5.128 -1.513 1.569 1.00 0.73 H new ATOM 0 HG2 LYS A 27 6.708 -2.104 3.133 1.00 1.23 H new ATOM 0 HG3 LYS A 27 5.486 -1.379 4.160 1.00 1.23 H new ATOM 0 HD2 LYS A 27 5.647 -3.307 5.364 1.00 1.96 H new ATOM 0 HD3 LYS A 27 4.604 -3.979 4.126 1.00 1.96 H new ATOM 0 HE2 LYS A 27 6.522 -5.463 4.501 1.00 1.05 H new ATOM 0 HE3 LYS A 27 6.581 -4.809 2.876 1.00 1.05 H new ATOM 0 HZ1 LYS A 27 8.680 -4.835 4.384 1.00 1.82 H new ATOM 0 HZ2 LYS A 27 8.383 -3.522 3.348 1.00 1.82 H new ATOM 0 HZ3 LYS A 27 8.027 -3.395 5.003 1.00 1.82 H new ATOM 366 N CYS A 28 1.883 -2.489 0.752 1.00 0.30 N ATOM 367 CA CYS A 28 1.076 -3.327 -0.113 1.00 0.28 C ATOM 368 C CYS A 28 1.998 -4.193 -0.951 1.00 0.28 C ATOM 369 O CYS A 28 2.872 -3.664 -1.637 1.00 0.44 O ATOM 370 CB CYS A 28 0.241 -2.438 -1.028 1.00 0.36 C ATOM 371 SG CYS A 28 -0.945 -3.356 -2.035 1.00 0.41 S ATOM 0 H CYS A 28 2.088 -1.588 0.320 1.00 0.30 H new ATOM 0 HA CYS A 28 0.416 -3.959 0.482 1.00 0.28 H new ATOM 0 HB2 CYS A 28 -0.296 -1.709 -0.422 1.00 0.36 H new ATOM 0 HB3 CYS A 28 0.907 -1.878 -1.685 1.00 0.36 H new ATOM 376 N ILE A 29 1.850 -5.515 -0.874 1.00 0.23 N ATOM 377 CA ILE A 29 2.581 -6.424 -1.751 1.00 0.28 C ATOM 378 C ILE A 29 1.616 -6.850 -2.863 1.00 0.36 C ATOM 379 O ILE A 29 0.542 -7.348 -2.528 1.00 0.42 O ATOM 380 CB ILE A 29 3.101 -7.600 -0.907 1.00 0.39 C ATOM 381 CG1 ILE A 29 4.258 -7.199 0.023 1.00 0.57 C ATOM 382 CG2 ILE A 29 3.544 -8.779 -1.781 1.00 0.47 C ATOM 383 CD1 ILE A 29 3.907 -6.196 1.127 1.00 1.47 C ATOM 0 H ILE A 29 1.229 -5.979 -0.211 1.00 0.23 H new ATOM 0 HA ILE A 29 3.452 -5.963 -2.217 1.00 0.28 H new ATOM 0 HB ILE A 29 2.257 -7.908 -0.290 1.00 0.39 H new ATOM 0 HG12 ILE A 29 4.654 -8.101 0.490 1.00 0.57 H new ATOM 0 HG13 ILE A 29 5.058 -6.777 -0.585 1.00 0.57 H new ATOM 0 HG21 ILE A 29 3.904 -9.588 -1.145 1.00 0.47 H new ATOM 0 HG22 ILE A 29 2.699 -9.131 -2.373 1.00 0.47 H new ATOM 0 HG23 ILE A 29 4.344 -8.457 -2.447 1.00 0.47 H new ATOM 0 HD11 ILE A 29 4.795 -5.985 1.722 1.00 1.47 H new ATOM 0 HD12 ILE A 29 3.543 -5.272 0.677 1.00 1.47 H new ATOM 0 HD13 ILE A 29 3.132 -6.617 1.768 1.00 1.47 H new ATOM 395 N LEU A 30 1.945 -6.646 -4.153 1.00 0.47 N ATOM 396 CA LEU A 30 1.071 -7.004 -5.279 1.00 0.51 C ATOM 397 C LEU A 30 1.064 -8.535 -5.510 1.00 0.62 C ATOM 398 O LEU A 30 1.481 -9.014 -6.562 1.00 1.38 O ATOM 399 CB LEU A 30 1.486 -6.189 -6.535 1.00 0.59 C ATOM 400 CG LEU A 30 0.603 -4.962 -6.826 1.00 0.71 C ATOM 401 CD1 LEU A 30 0.778 -3.856 -5.783 1.00 1.88 C ATOM 402 CD2 LEU A 30 0.922 -4.400 -8.219 1.00 2.05 C ATOM 0 H LEU A 30 2.829 -6.226 -4.441 1.00 0.47 H new ATOM 0 HA LEU A 30 0.039 -6.738 -5.049 1.00 0.51 H new ATOM 0 HB2 LEU A 30 2.517 -5.857 -6.412 1.00 0.59 H new ATOM 0 HB3 LEU A 30 1.465 -6.849 -7.403 1.00 0.59 H new ATOM 0 HG LEU A 30 -0.433 -5.299 -6.784 1.00 0.71 H new ATOM 0 HD11 LEU A 30 0.134 -3.014 -6.034 1.00 1.88 H new ATOM 0 HD12 LEU A 30 0.508 -4.238 -4.799 1.00 1.88 H new ATOM 0 HD13 LEU A 30 1.817 -3.527 -5.772 1.00 1.88 H new ATOM 0 HD21 LEU A 30 0.292 -3.532 -8.414 1.00 2.05 H new ATOM 0 HD22 LEU A 30 1.970 -4.104 -8.261 1.00 2.05 H new ATOM 0 HD23 LEU A 30 0.731 -5.164 -8.972 1.00 2.05 H new ATOM 488 N ASN A 37 -3.115 -8.551 -4.043 1.00 0.78 N ATOM 489 CA ASN A 37 -2.593 -7.476 -3.198 1.00 0.61 C ATOM 490 C ASN A 37 -2.795 -7.712 -1.688 1.00 0.49 C ATOM 491 O ASN A 37 -3.819 -8.261 -1.288 1.00 0.62 O ATOM 492 CB ASN A 37 -3.239 -6.133 -3.564 1.00 0.69 C ATOM 493 CG ASN A 37 -3.292 -5.861 -5.062 1.00 1.01 C ATOM 494 OD1 ASN A 37 -3.937 -6.601 -5.804 1.00 2.02 O ATOM 495 ND2 ASN A 37 -2.613 -4.817 -5.528 1.00 1.27 N ATOM 0 HA ASN A 37 -1.520 -7.461 -3.391 1.00 0.61 H new ATOM 0 HB2 ASN A 37 -4.253 -6.108 -3.164 1.00 0.69 H new ATOM 0 HB3 ASN A 37 -2.685 -5.330 -3.078 1.00 0.69 H new ATOM 0 HD21 ASN A 37 -2.617 -4.611 -6.527 1.00 1.27 H new ATOM 0 HD22 ASN A 37 -2.088 -4.223 -4.887 1.00 1.27 H new ATOM 502 N GLN A 38 -1.851 -7.260 -0.847 1.00 0.39 N ATOM 503 CA GLN A 38 -1.927 -7.395 0.614 1.00 0.38 C ATOM 504 C GLN A 38 -1.099 -6.337 1.356 1.00 0.32 C ATOM 505 O GLN A 38 0.130 -6.347 1.257 1.00 0.49 O ATOM 506 CB GLN A 38 -1.473 -8.796 1.040 1.00 0.48 C ATOM 507 CG GLN A 38 -0.233 -9.308 0.295 1.00 1.21 C ATOM 508 CD GLN A 38 0.810 -9.873 1.247 1.00 2.02 C ATOM 509 OE1 GLN A 38 0.979 -11.080 1.368 1.00 1.95 O ATOM 510 NE2 GLN A 38 1.523 -8.989 1.936 1.00 3.75 N ATOM 0 H GLN A 38 -1.006 -6.786 -1.167 1.00 0.39 H new ATOM 0 HA GLN A 38 -2.970 -7.239 0.888 1.00 0.38 H new ATOM 0 HB2 GLN A 38 -1.263 -8.788 2.110 1.00 0.48 H new ATOM 0 HB3 GLN A 38 -2.293 -9.496 0.881 1.00 0.48 H new ATOM 0 HG2 GLN A 38 -0.530 -10.079 -0.416 1.00 1.21 H new ATOM 0 HG3 GLN A 38 0.206 -8.494 -0.282 1.00 1.21 H new ATOM 0 HE21 GLN A 38 1.356 -7.991 1.811 1.00 3.75 H new ATOM 0 HE22 GLN A 38 2.237 -9.309 2.590 1.00 3.75 H new ATOM 519 N CYS A 39 -1.768 -5.453 2.112 1.00 0.44 N ATOM 520 CA CYS A 39 -1.149 -4.386 2.900 1.00 0.41 C ATOM 521 C CYS A 39 -0.780 -4.893 4.292 1.00 0.42 C ATOM 522 O CYS A 39 -1.672 -5.174 5.088 1.00 0.51 O ATOM 523 CB CYS A 39 -2.100 -3.191 3.039 1.00 0.58 C ATOM 524 SG CYS A 39 -1.529 -1.876 4.149 1.00 0.54 S ATOM 0 H CYS A 39 -2.785 -5.465 2.192 1.00 0.44 H new ATOM 0 HA CYS A 39 -0.247 -4.069 2.377 1.00 0.41 H new ATOM 0 HB2 CYS A 39 -2.267 -2.763 2.051 1.00 0.58 H new ATOM 0 HB3 CYS A 39 -3.064 -3.554 3.397 1.00 0.58 H new ATOM 529 N VAL A 40 0.517 -5.018 4.583 1.00 0.51 N ATOM 530 CA VAL A 40 1.026 -5.553 5.843 1.00 0.59 C ATOM 531 C VAL A 40 1.965 -4.536 6.489 1.00 0.45 C ATOM 532 O VAL A 40 2.544 -3.702 5.795 1.00 0.64 O ATOM 533 CB VAL A 40 1.718 -6.907 5.605 1.00 0.76 C ATOM 534 CG1 VAL A 40 0.791 -7.846 4.821 1.00 1.08 C ATOM 535 CG2 VAL A 40 3.064 -6.756 4.880 1.00 0.73 C ATOM 0 H VAL A 40 1.255 -4.744 3.935 1.00 0.51 H new ATOM 0 HA VAL A 40 0.198 -5.729 6.530 1.00 0.59 H new ATOM 0 HB VAL A 40 1.928 -7.340 6.583 1.00 0.76 H new ATOM 0 HG11 VAL A 40 1.292 -8.800 4.659 1.00 1.08 H new ATOM 0 HG12 VAL A 40 -0.126 -8.009 5.388 1.00 1.08 H new ATOM 0 HG13 VAL A 40 0.547 -7.396 3.858 1.00 1.08 H new ATOM 0 HG21 VAL A 40 3.512 -7.739 4.736 1.00 0.73 H new ATOM 0 HG22 VAL A 40 2.904 -6.285 3.910 1.00 0.73 H new ATOM 0 HG23 VAL A 40 3.732 -6.137 5.479 1.00 0.73 H new ATOM 545 N THR A 41 2.120 -4.594 7.812 1.00 0.63 N ATOM 546 CA THR A 41 3.040 -3.720 8.530 1.00 0.52 C ATOM 547 C THR A 41 4.491 -4.011 8.117 1.00 0.50 C ATOM 548 O THR A 41 4.825 -5.142 7.761 1.00 0.90 O ATOM 549 CB THR A 41 2.802 -3.791 10.047 1.00 0.80 C ATOM 550 OG1 THR A 41 3.797 -3.049 10.720 1.00 2.22 O ATOM 551 CG2 THR A 41 2.779 -5.219 10.595 1.00 1.56 C ATOM 0 H THR A 41 1.613 -5.246 8.411 1.00 0.63 H new ATOM 0 HA THR A 41 2.843 -2.685 8.250 1.00 0.52 H new ATOM 0 HB THR A 41 1.814 -3.368 10.225 1.00 0.80 H new ATOM 0 HG1 THR A 41 3.642 -3.095 11.687 1.00 2.22 H new ATOM 0 HG21 THR A 41 2.607 -5.193 11.671 1.00 1.56 H new ATOM 0 HG22 THR A 41 1.979 -5.781 10.113 1.00 1.56 H new ATOM 0 HG23 THR A 41 3.735 -5.702 10.392 1.00 1.56 H new ATOM 559 N GLY A 42 5.345 -2.984 8.144 1.00 0.65 N ATOM 560 CA GLY A 42 6.783 -3.102 7.942 1.00 0.98 C ATOM 561 C GLY A 42 7.323 -1.974 7.065 1.00 1.36 C ATOM 562 O GLY A 42 8.012 -2.259 6.088 1.00 2.92 O ATOM 0 H GLY A 42 5.043 -2.024 8.312 1.00 0.65 H new ATOM 0 HA2 GLY A 42 7.289 -3.087 8.907 1.00 0.98 H new ATOM 0 HA3 GLY A 42 7.008 -4.063 7.479 1.00 0.98 H new ATOM 566 N GLU A 43 6.985 -0.728 7.405 1.00 0.81 N ATOM 567 CA GLU A 43 7.494 0.516 6.837 1.00 0.91 C ATOM 568 C GLU A 43 7.642 0.514 5.306 1.00 0.71 C ATOM 569 O GLU A 43 8.720 0.278 4.762 1.00 1.22 O ATOM 570 CB GLU A 43 8.760 0.968 7.591 1.00 1.37 C ATOM 571 CG GLU A 43 9.792 -0.147 7.833 1.00 3.51 C ATOM 572 CD GLU A 43 11.080 0.400 8.435 1.00 4.29 C ATOM 573 OE1 GLU A 43 11.651 1.322 7.814 1.00 4.61 O ATOM 574 OE2 GLU A 43 11.465 -0.113 9.507 1.00 5.34 O ATOM 0 H GLU A 43 6.298 -0.553 8.138 1.00 0.81 H new ATOM 0 HA GLU A 43 6.726 1.273 6.995 1.00 0.91 H new ATOM 0 HB2 GLU A 43 9.236 1.770 7.027 1.00 1.37 H new ATOM 0 HB3 GLU A 43 8.464 1.387 8.553 1.00 1.37 H new ATOM 0 HG2 GLU A 43 9.368 -0.897 8.501 1.00 3.51 H new ATOM 0 HG3 GLU A 43 10.014 -0.648 6.891 1.00 3.51 H new ATOM 581 N GLY A 44 6.546 0.796 4.592 1.00 0.94 N ATOM 582 CA GLY A 44 6.553 0.852 3.136 1.00 0.93 C ATOM 583 C GLY A 44 6.927 2.230 2.604 1.00 0.84 C ATOM 584 O GLY A 44 7.041 3.195 3.356 1.00 0.88 O ATOM 0 H GLY A 44 5.636 0.990 5.010 1.00 0.94 H new ATOM 0 HA2 GLY A 44 7.258 0.115 2.751 1.00 0.93 H new ATOM 0 HA3 GLY A 44 5.567 0.577 2.761 1.00 0.93 H new ATOM 588 N THR A 45 7.056 2.315 1.279 1.00 0.87 N ATOM 589 CA THR A 45 7.377 3.539 0.553 1.00 0.83 C ATOM 590 C THR A 45 6.079 4.182 0.030 1.00 0.66 C ATOM 591 O THR A 45 5.230 3.472 -0.497 1.00 0.55 O ATOM 592 CB THR A 45 8.338 3.135 -0.574 1.00 0.98 C ATOM 593 OG1 THR A 45 9.534 2.668 0.018 1.00 2.06 O ATOM 594 CG2 THR A 45 8.704 4.260 -1.540 1.00 1.38 C ATOM 0 H THR A 45 6.936 1.509 0.666 1.00 0.87 H new ATOM 0 HA THR A 45 7.855 4.288 1.184 1.00 0.83 H new ATOM 0 HB THR A 45 7.819 2.378 -1.162 1.00 0.98 H new ATOM 0 HG1 THR A 45 10.164 2.402 -0.684 1.00 2.06 H new ATOM 0 HG21 THR A 45 9.386 3.879 -2.300 1.00 1.38 H new ATOM 0 HG22 THR A 45 7.800 4.637 -2.019 1.00 1.38 H new ATOM 0 HG23 THR A 45 9.187 5.068 -0.991 1.00 1.38 H new ATOM 602 N PRO A 46 5.869 5.501 0.159 1.00 0.72 N ATOM 603 CA PRO A 46 4.662 6.135 -0.356 1.00 0.67 C ATOM 604 C PRO A 46 4.638 6.098 -1.886 1.00 0.65 C ATOM 605 O PRO A 46 5.692 6.078 -2.514 1.00 0.84 O ATOM 606 CB PRO A 46 4.691 7.570 0.176 1.00 0.76 C ATOM 607 CG PRO A 46 6.172 7.847 0.447 1.00 0.88 C ATOM 608 CD PRO A 46 6.777 6.474 0.741 1.00 0.84 C ATOM 0 HA PRO A 46 3.760 5.616 -0.032 1.00 0.67 H new ATOM 0 HB2 PRO A 46 4.282 8.272 -0.551 1.00 0.76 H new ATOM 0 HB3 PRO A 46 4.096 7.669 1.084 1.00 0.76 H new ATOM 0 HG2 PRO A 46 6.651 8.315 -0.413 1.00 0.88 H new ATOM 0 HG3 PRO A 46 6.300 8.525 1.291 1.00 0.88 H new ATOM 0 HD2 PRO A 46 7.773 6.386 0.307 1.00 0.84 H new ATOM 0 HD3 PRO A 46 6.882 6.316 1.814 1.00 0.84 H new ATOM 616 N LYS A 47 3.444 6.099 -2.490 1.00 0.60 N ATOM 617 CA LYS A 47 3.281 6.177 -3.936 1.00 0.61 C ATOM 618 C LYS A 47 3.462 7.618 -4.431 1.00 0.71 C ATOM 619 O LYS A 47 2.603 8.453 -4.146 1.00 0.78 O ATOM 620 CB LYS A 47 1.903 5.612 -4.325 1.00 0.63 C ATOM 621 CG LYS A 47 1.732 5.579 -5.853 1.00 0.87 C ATOM 622 CD LYS A 47 0.636 4.596 -6.293 1.00 0.78 C ATOM 623 CE LYS A 47 -0.758 5.236 -6.345 1.00 2.40 C ATOM 624 NZ LYS A 47 -1.297 5.306 -7.715 1.00 2.57 N ATOM 0 H LYS A 47 2.562 6.045 -1.981 1.00 0.60 H new ATOM 0 HA LYS A 47 4.052 5.576 -4.419 1.00 0.61 H new ATOM 0 HB2 LYS A 47 1.791 4.606 -3.921 1.00 0.63 H new ATOM 0 HB3 LYS A 47 1.117 6.223 -3.881 1.00 0.63 H new ATOM 0 HG2 LYS A 47 1.486 6.579 -6.211 1.00 0.87 H new ATOM 0 HG3 LYS A 47 2.677 5.298 -6.317 1.00 0.87 H new ATOM 0 HD2 LYS A 47 0.885 4.200 -7.278 1.00 0.78 H new ATOM 0 HD3 LYS A 47 0.616 3.751 -5.605 1.00 0.78 H new ATOM 0 HE2 LYS A 47 -1.441 4.662 -5.718 1.00 2.40 H new ATOM 0 HE3 LYS A 47 -0.709 6.241 -5.926 1.00 2.40 H new ATOM 0 HZ1 LYS A 47 -2.266 5.683 -7.688 1.00 2.57 H new ATOM 0 HZ2 LYS A 47 -0.698 5.931 -8.292 1.00 2.57 H new ATOM 0 HZ3 LYS A 47 -1.308 4.354 -8.133 1.00 2.57 H new