USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 208 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 Single : A 7 ASN : amide:sc= -2.95! C(o=-3!,f=-7.5!) USER MOD Single : A 9 ASN : amide:sc= -0.21 K(o=-0.21,f=-1.6!) USER MOD Single : A 12 HIS : no HD1:sc= -0.0761 X(o=-0.076,f=-0.068) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 17 SER OG : rot 64:sc= 1.17 USER MOD Single : A 21 LYS NZ :NH3+ 163:sc= 1.91 (180deg=1.24) USER MOD Single : A 32 THR OG1 : rot 25:sc= 0.566 USER MOD Single : A 34 THR OG1 : rot -170:sc= -0.0376 USER MOD Single : A 37 LYS NZ :NH3+ -158:sc= -0.087 (180deg=-0.649) USER MOD Single : A 38 GLN : amide:sc= -0.647 K(o=-0.65,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 30 N GLY A 3 -5.908 3.104 2.300 1.00 0.00 N ATOM 31 CA GLY A 3 -5.313 4.214 1.599 1.00 0.00 C ATOM 32 C GLY A 3 -5.984 4.463 0.269 1.00 0.00 C ATOM 33 O GLY A 3 -6.739 5.420 0.105 1.00 0.00 O ATOM 0 HA2 GLY A 3 -5.382 5.111 2.214 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -4.253 4.017 1.440 1.00 0.00 H new ATOM 37 N CYS A 4 -5.715 3.590 -0.682 1.00 0.00 N ATOM 38 CA CYS A 4 -6.284 3.700 -2.013 1.00 0.00 C ATOM 39 C CYS A 4 -7.813 3.635 -1.979 1.00 0.00 C ATOM 40 O CYS A 4 -8.401 2.957 -1.130 1.00 0.00 O ATOM 41 CB CYS A 4 -5.730 2.574 -2.872 1.00 0.00 C ATOM 42 SG CYS A 4 -4.417 1.614 -2.051 1.00 0.00 S ATOM 0 H CYS A 4 -5.099 2.787 -0.556 1.00 0.00 H new ATOM 0 HA CYS A 4 -6.011 4.667 -2.435 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.544 1.902 -3.146 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -5.338 2.993 -3.798 1.00 0.00 H new ATOM 47 N PRO A 5 -8.484 4.335 -2.910 1.00 0.00 N ATOM 48 CA PRO A 5 -7.827 5.145 -3.935 1.00 0.00 C ATOM 49 C PRO A 5 -7.642 6.609 -3.526 1.00 0.00 C ATOM 50 O PRO A 5 -6.944 7.362 -4.200 1.00 0.00 O ATOM 51 CB PRO A 5 -8.805 5.040 -5.100 1.00 0.00 C ATOM 52 CG PRO A 5 -10.156 4.899 -4.467 1.00 0.00 C ATOM 53 CD PRO A 5 -9.947 4.359 -3.068 1.00 0.00 C ATOM 0 HA PRO A 5 -6.816 4.798 -4.148 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.758 5.925 -5.735 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.575 4.182 -5.732 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.667 5.861 -4.435 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -10.784 4.224 -5.049 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -10.419 4.996 -2.320 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -10.377 3.364 -2.956 1.00 0.00 H new ATOM 61 N PHE A 6 -8.267 7.000 -2.419 1.00 0.00 N ATOM 62 CA PHE A 6 -8.184 8.374 -1.926 1.00 0.00 C ATOM 63 C PHE A 6 -6.741 8.743 -1.601 1.00 0.00 C ATOM 64 O PHE A 6 -6.145 9.610 -2.240 1.00 0.00 O ATOM 65 CB PHE A 6 -9.061 8.549 -0.683 1.00 0.00 C ATOM 66 CG PHE A 6 -10.490 8.130 -0.891 1.00 0.00 C ATOM 67 CD1 PHE A 6 -11.358 8.922 -1.624 1.00 0.00 C ATOM 68 CD2 PHE A 6 -10.963 6.943 -0.354 1.00 0.00 C ATOM 69 CE1 PHE A 6 -12.672 8.540 -1.817 1.00 0.00 C ATOM 70 CE2 PHE A 6 -12.274 6.554 -0.544 1.00 0.00 C ATOM 71 CZ PHE A 6 -13.130 7.354 -1.277 1.00 0.00 C ATOM 0 H PHE A 6 -8.839 6.383 -1.843 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.546 9.039 -2.710 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.636 7.968 0.136 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.039 9.595 -0.377 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.004 9.849 -2.050 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -10.298 6.315 0.220 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -13.339 9.168 -2.389 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -12.630 5.626 -0.121 1.00 0.00 H new ATOM 0 HZ PHE A 6 -14.156 7.052 -1.427 1.00 0.00 H new ATOM 81 N ASN A 7 -6.179 8.071 -0.614 1.00 0.00 N ATOM 82 CA ASN A 7 -4.806 8.313 -0.213 1.00 0.00 C ATOM 83 C ASN A 7 -3.931 7.173 -0.708 1.00 0.00 C ATOM 84 O ASN A 7 -3.154 6.589 0.044 1.00 0.00 O ATOM 85 CB ASN A 7 -4.670 8.497 1.314 1.00 0.00 C ATOM 86 CG ASN A 7 -5.603 7.621 2.141 1.00 0.00 C ATOM 87 OD1 ASN A 7 -6.817 7.610 1.934 1.00 0.00 O ATOM 88 ND2 ASN A 7 -5.045 6.885 3.092 1.00 0.00 N ATOM 0 H ASN A 7 -6.655 7.349 -0.073 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.475 9.247 -0.666 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -3.641 8.284 1.603 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.860 9.542 1.560 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.625 6.286 3.679 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.036 6.918 3.236 1.00 0.00 H new ATOM 95 N GLU A 8 -4.073 6.865 -1.995 1.00 0.00 N ATOM 96 CA GLU A 8 -3.309 5.795 -2.631 1.00 0.00 C ATOM 97 C GLU A 8 -1.815 6.066 -2.515 1.00 0.00 C ATOM 98 O GLU A 8 -1.031 5.172 -2.189 1.00 0.00 O ATOM 99 CB GLU A 8 -3.723 5.664 -4.101 1.00 0.00 C ATOM 100 CG GLU A 8 -3.239 4.389 -4.772 1.00 0.00 C ATOM 101 CD GLU A 8 -4.248 3.839 -5.763 1.00 0.00 C ATOM 102 OE1 GLU A 8 -4.656 4.581 -6.678 1.00 0.00 O ATOM 103 OE2 GLU A 8 -4.655 2.665 -5.618 1.00 0.00 O ATOM 0 H GLU A 8 -4.717 7.347 -2.623 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.523 4.855 -2.122 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.810 5.706 -4.166 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.338 6.521 -4.653 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.299 4.587 -5.287 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.034 3.636 -4.011 1.00 0.00 H new ATOM 110 N ASN A 9 -1.429 7.311 -2.766 1.00 0.00 N ATOM 111 CA ASN A 9 -0.030 7.709 -2.674 1.00 0.00 C ATOM 112 C ASN A 9 0.450 7.626 -1.232 1.00 0.00 C ATOM 113 O ASN A 9 1.610 7.309 -0.976 1.00 0.00 O ATOM 114 CB ASN A 9 0.174 9.123 -3.223 1.00 0.00 C ATOM 115 CG ASN A 9 0.496 9.122 -4.705 1.00 0.00 C ATOM 116 OD1 ASN A 9 1.116 8.190 -5.214 1.00 0.00 O ATOM 117 ND2 ASN A 9 0.077 10.164 -5.408 1.00 0.00 N ATOM 0 H ASN A 9 -2.065 8.062 -3.035 1.00 0.00 H new ATOM 0 HA ASN A 9 0.560 7.021 -3.280 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.727 9.712 -3.049 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.983 9.609 -2.678 1.00 0.00 H new ATOM 0 HD21 ASN A 9 0.266 10.213 -6.409 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.435 10.917 -4.948 1.00 0.00 H new ATOM 124 N GLU A 10 -0.454 7.893 -0.292 1.00 0.00 N ATOM 125 CA GLU A 10 -0.117 7.824 1.123 1.00 0.00 C ATOM 126 C GLU A 10 0.112 6.372 1.500 1.00 0.00 C ATOM 127 O GLU A 10 1.117 6.040 2.110 1.00 0.00 O ATOM 128 CB GLU A 10 -1.227 8.441 1.983 1.00 0.00 C ATOM 129 CG GLU A 10 -0.962 8.387 3.485 1.00 0.00 C ATOM 130 CD GLU A 10 -1.367 7.060 4.106 1.00 0.00 C ATOM 131 OE1 GLU A 10 -2.459 6.562 3.766 1.00 0.00 O ATOM 132 OE2 GLU A 10 -0.586 6.511 4.917 1.00 0.00 O ATOM 0 H GLU A 10 -1.420 8.158 -0.486 1.00 0.00 H new ATOM 0 HA GLU A 10 0.792 8.397 1.307 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.364 9.481 1.687 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.163 7.924 1.772 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.098 8.561 3.669 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.507 9.194 3.975 1.00 0.00 H new ATOM 139 N CYS A 11 -0.822 5.513 1.106 1.00 0.00 N ATOM 140 CA CYS A 11 -0.724 4.082 1.372 1.00 0.00 C ATOM 141 C CYS A 11 0.602 3.554 0.834 1.00 0.00 C ATOM 142 O CYS A 11 1.314 2.791 1.499 1.00 0.00 O ATOM 143 CB CYS A 11 -1.903 3.363 0.709 1.00 0.00 C ATOM 144 SG CYS A 11 -1.676 1.570 0.475 1.00 0.00 S ATOM 0 H CYS A 11 -1.663 5.786 0.597 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.760 3.898 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.795 3.526 1.314 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.089 3.821 -0.263 1.00 0.00 H new ATOM 149 N HIS A 12 0.933 3.999 -0.371 1.00 0.00 N ATOM 150 CA HIS A 12 2.174 3.622 -1.026 1.00 0.00 C ATOM 151 C HIS A 12 3.369 4.109 -0.203 1.00 0.00 C ATOM 152 O HIS A 12 4.278 3.338 0.110 1.00 0.00 O ATOM 153 CB HIS A 12 2.219 4.220 -2.437 1.00 0.00 C ATOM 154 CG HIS A 12 3.227 3.582 -3.344 1.00 0.00 C ATOM 155 ND1 HIS A 12 2.879 2.786 -4.416 1.00 0.00 N ATOM 156 CD2 HIS A 12 4.578 3.639 -3.347 1.00 0.00 C ATOM 157 CE1 HIS A 12 3.973 2.383 -5.036 1.00 0.00 C ATOM 158 NE2 HIS A 12 5.018 2.887 -4.409 1.00 0.00 N ATOM 0 H HIS A 12 0.349 4.630 -0.919 1.00 0.00 H new ATOM 0 HA HIS A 12 2.223 2.536 -1.103 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.231 4.129 -2.889 1.00 0.00 H new ATOM 0 HB3 HIS A 12 2.438 5.285 -2.361 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.197 4.177 -2.644 1.00 0.00 H new ATOM 0 HE1 HIS A 12 4.006 1.748 -5.909 1.00 0.00 H new ATOM 0 HE2 HIS A 12 5.993 2.742 -4.670 1.00 0.00 H new ATOM 167 N ALA A 13 3.345 5.392 0.157 1.00 0.00 N ATOM 168 CA ALA A 13 4.414 5.993 0.947 1.00 0.00 C ATOM 169 C ALA A 13 4.499 5.341 2.321 1.00 0.00 C ATOM 170 O ALA A 13 5.584 5.168 2.870 1.00 0.00 O ATOM 171 CB ALA A 13 4.197 7.492 1.083 1.00 0.00 C ATOM 0 H ALA A 13 2.593 6.036 -0.088 1.00 0.00 H new ATOM 0 HA ALA A 13 5.358 5.825 0.429 1.00 0.00 H new ATOM 0 HB1 ALA A 13 5.004 7.924 1.675 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.188 7.950 0.094 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.244 7.678 1.578 1.00 0.00 H new ATOM 177 N HIS A 14 3.341 4.985 2.866 1.00 0.00 N ATOM 178 CA HIS A 14 3.258 4.329 4.161 1.00 0.00 C ATOM 179 C HIS A 14 4.059 3.042 4.130 1.00 0.00 C ATOM 180 O HIS A 14 4.917 2.812 4.979 1.00 0.00 O ATOM 181 CB HIS A 14 1.800 4.027 4.512 1.00 0.00 C ATOM 182 CG HIS A 14 1.621 3.455 5.882 1.00 0.00 C ATOM 183 ND1 HIS A 14 2.214 3.990 7.006 1.00 0.00 N ATOM 184 CD2 HIS A 14 0.934 2.368 6.304 1.00 0.00 C ATOM 185 CE1 HIS A 14 1.904 3.255 8.057 1.00 0.00 C ATOM 186 NE2 HIS A 14 1.125 2.264 7.661 1.00 0.00 N ATOM 0 H HIS A 14 2.437 5.144 2.422 1.00 0.00 H new ATOM 0 HA HIS A 14 3.668 4.993 4.922 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.218 4.945 4.432 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.396 3.328 3.780 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.345 1.705 5.688 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.232 3.433 9.070 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.731 1.541 8.263 1.00 0.00 H new ATOM 195 N CYS A 15 3.765 2.209 3.144 1.00 0.00 N ATOM 196 CA CYS A 15 4.481 0.951 2.973 1.00 0.00 C ATOM 197 C CYS A 15 5.972 1.231 2.816 1.00 0.00 C ATOM 198 O CYS A 15 6.822 0.557 3.399 1.00 0.00 O ATOM 199 CB CYS A 15 3.950 0.189 1.753 1.00 0.00 C ATOM 200 SG CYS A 15 2.649 -1.030 2.130 1.00 0.00 S ATOM 0 H CYS A 15 3.037 2.379 2.450 1.00 0.00 H new ATOM 0 HA CYS A 15 4.323 0.330 3.855 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.559 0.908 1.033 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.782 -0.324 1.271 1.00 0.00 H new ATOM 205 N LEU A 16 6.273 2.271 2.063 1.00 0.00 N ATOM 206 CA LEU A 16 7.651 2.681 1.824 1.00 0.00 C ATOM 207 C LEU A 16 8.342 3.087 3.124 1.00 0.00 C ATOM 208 O LEU A 16 9.563 2.969 3.254 1.00 0.00 O ATOM 209 CB LEU A 16 7.686 3.851 0.843 1.00 0.00 C ATOM 210 CG LEU A 16 8.023 3.487 -0.603 1.00 0.00 C ATOM 211 CD1 LEU A 16 7.038 2.461 -1.137 1.00 0.00 C ATOM 212 CD2 LEU A 16 8.023 4.728 -1.481 1.00 0.00 C ATOM 0 H LEU A 16 5.577 2.855 1.600 1.00 0.00 H new ATOM 0 HA LEU A 16 8.184 1.830 1.401 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.714 4.344 0.858 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.418 4.577 1.197 1.00 0.00 H new ATOM 0 HG LEU A 16 9.022 3.051 -0.622 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.293 2.214 -2.167 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.084 1.560 -0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.029 2.872 -1.102 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.265 4.448 -2.506 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.037 5.192 -1.455 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.767 5.434 -1.112 1.00 0.00 H new ATOM 224 N SER A 17 7.550 3.542 4.089 1.00 0.00 N ATOM 225 CA SER A 17 8.074 3.985 5.373 1.00 0.00 C ATOM 226 C SER A 17 8.560 2.815 6.228 1.00 0.00 C ATOM 227 O SER A 17 9.380 3.003 7.124 1.00 0.00 O ATOM 228 CB SER A 17 7.010 4.773 6.141 1.00 0.00 C ATOM 229 OG SER A 17 6.438 5.794 5.338 1.00 0.00 O ATOM 0 H SER A 17 6.536 3.613 4.004 1.00 0.00 H new ATOM 0 HA SER A 17 8.929 4.629 5.165 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.227 4.094 6.480 1.00 0.00 H new ATOM 0 HB3 SER A 17 7.456 5.216 7.031 1.00 0.00 H new ATOM 0 HG SER A 17 5.965 5.389 4.581 1.00 0.00 H new ATOM 235 N ILE A 18 8.078 1.603 5.956 1.00 0.00 N ATOM 236 CA ILE A 18 8.498 0.461 6.754 1.00 0.00 C ATOM 237 C ILE A 18 9.593 -0.333 6.046 1.00 0.00 C ATOM 238 O ILE A 18 9.690 -1.551 6.180 1.00 0.00 O ATOM 239 CB ILE A 18 7.321 -0.464 7.153 1.00 0.00 C ATOM 240 CG1 ILE A 18 6.374 -0.706 5.979 1.00 0.00 C ATOM 241 CG2 ILE A 18 6.563 0.136 8.332 1.00 0.00 C ATOM 242 CD1 ILE A 18 5.248 -1.671 6.291 1.00 0.00 C ATOM 0 H ILE A 18 7.415 1.393 5.210 1.00 0.00 H new ATOM 0 HA ILE A 18 8.904 0.869 7.680 1.00 0.00 H new ATOM 0 HB ILE A 18 7.735 -1.429 7.446 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.947 0.247 5.666 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.947 -1.091 5.135 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.737 -0.521 8.606 1.00 0.00 H new ATOM 0 HG22 ILE A 18 7.238 0.244 9.181 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.171 1.114 8.053 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.618 -1.792 5.410 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.665 -2.637 6.575 1.00 0.00 H new ATOM 0 HD13 ILE A 18 4.650 -1.279 7.113 1.00 0.00 H new ATOM 254 N GLY A 19 10.402 0.372 5.263 1.00 0.00 N ATOM 255 CA GLY A 19 11.508 -0.258 4.566 1.00 0.00 C ATOM 256 C GLY A 19 11.139 -0.796 3.199 1.00 0.00 C ATOM 257 O GLY A 19 11.999 -0.911 2.323 1.00 0.00 O ATOM 0 H GLY A 19 10.311 1.374 5.098 1.00 0.00 H new ATOM 0 HA2 GLY A 19 12.316 0.465 4.456 1.00 0.00 H new ATOM 0 HA3 GLY A 19 11.893 -1.075 5.177 1.00 0.00 H new ATOM 261 N ARG A 20 9.863 -1.104 3.001 1.00 0.00 N ATOM 262 CA ARG A 20 9.395 -1.649 1.729 1.00 0.00 C ATOM 263 C ARG A 20 9.596 -0.633 0.605 1.00 0.00 C ATOM 264 O ARG A 20 9.657 0.571 0.850 1.00 0.00 O ATOM 265 CB ARG A 20 7.918 -2.050 1.821 1.00 0.00 C ATOM 266 CG ARG A 20 7.473 -2.520 3.203 1.00 0.00 C ATOM 267 CD ARG A 20 8.224 -3.760 3.668 1.00 0.00 C ATOM 268 NE ARG A 20 7.407 -4.588 4.551 1.00 0.00 N ATOM 269 CZ ARG A 20 7.566 -4.683 5.870 1.00 0.00 C ATOM 270 NH1 ARG A 20 8.452 -3.921 6.503 1.00 0.00 N ATOM 271 NH2 ARG A 20 6.803 -5.519 6.562 1.00 0.00 N ATOM 0 H ARG A 20 9.133 -0.986 3.703 1.00 0.00 H new ATOM 0 HA ARG A 20 9.982 -2.540 1.505 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.305 -1.198 1.526 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.725 -2.846 1.101 1.00 0.00 H new ATOM 0 HG2 ARG A 20 7.625 -1.716 3.923 1.00 0.00 H new ATOM 0 HG3 ARG A 20 6.404 -2.733 3.184 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.531 -4.346 2.801 1.00 0.00 H new ATOM 0 HD3 ARG A 20 9.133 -3.460 4.189 1.00 0.00 H new ATOM 0 HE ARG A 20 6.658 -5.135 4.126 1.00 0.00 H new ATOM 0 HH11 ARG A 20 9.019 -3.255 5.978 1.00 0.00 H new ATOM 0 HH12 ARG A 20 8.565 -4.002 7.513 1.00 0.00 H new ATOM 0 HH21 ARG A 20 6.101 -6.083 6.084 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.919 -5.598 7.572 1.00 0.00 H new ATOM 285 N LYS A 21 9.730 -1.115 -0.623 1.00 0.00 N ATOM 286 CA LYS A 21 9.935 -0.226 -1.762 1.00 0.00 C ATOM 287 C LYS A 21 8.670 -0.102 -2.599 1.00 0.00 C ATOM 288 O LYS A 21 8.561 0.766 -3.462 1.00 0.00 O ATOM 289 CB LYS A 21 11.109 -0.713 -2.616 1.00 0.00 C ATOM 290 CG LYS A 21 12.077 0.397 -3.014 1.00 0.00 C ATOM 291 CD LYS A 21 12.310 1.387 -1.875 1.00 0.00 C ATOM 292 CE LYS A 21 12.940 0.720 -0.659 1.00 0.00 C ATOM 293 NZ LYS A 21 12.367 1.235 0.616 1.00 0.00 N ATOM 0 H LYS A 21 9.701 -2.107 -0.857 1.00 0.00 H new ATOM 0 HA LYS A 21 10.175 0.766 -1.378 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.655 -1.479 -2.065 1.00 0.00 H new ATOM 0 HB3 LYS A 21 10.720 -1.185 -3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 21 13.029 -0.042 -3.314 1.00 0.00 H new ATOM 0 HG3 LYS A 21 11.684 0.928 -3.881 1.00 0.00 H new ATOM 0 HD2 LYS A 21 12.956 2.193 -2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 21 11.361 1.840 -1.589 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.788 -0.358 -0.716 1.00 0.00 H new ATOM 0 HE3 LYS A 21 14.017 0.891 -0.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.595 0.578 1.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 12.771 2.170 0.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 11.334 1.317 0.525 1.00 0.00 H new ATOM 307 N PHE A 22 7.712 -0.972 -2.328 1.00 0.00 N ATOM 308 CA PHE A 22 6.438 -0.958 -3.029 1.00 0.00 C ATOM 309 C PHE A 22 5.329 -1.202 -2.026 1.00 0.00 C ATOM 310 O PHE A 22 5.586 -1.679 -0.918 1.00 0.00 O ATOM 311 CB PHE A 22 6.370 -2.027 -4.128 1.00 0.00 C ATOM 312 CG PHE A 22 7.644 -2.202 -4.909 1.00 0.00 C ATOM 313 CD1 PHE A 22 7.950 -1.351 -5.960 1.00 0.00 C ATOM 314 CD2 PHE A 22 8.531 -3.220 -4.594 1.00 0.00 C ATOM 315 CE1 PHE A 22 9.119 -1.511 -6.681 1.00 0.00 C ATOM 316 CE2 PHE A 22 9.701 -3.383 -5.312 1.00 0.00 C ATOM 317 CZ PHE A 22 9.995 -2.529 -6.356 1.00 0.00 C ATOM 0 H PHE A 22 7.793 -1.703 -1.621 1.00 0.00 H new ATOM 0 HA PHE A 22 6.326 0.014 -3.509 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.104 -2.981 -3.673 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.568 -1.769 -4.819 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.268 -0.555 -6.218 1.00 0.00 H new ATOM 0 HD2 PHE A 22 8.306 -3.892 -3.779 1.00 0.00 H new ATOM 0 HE1 PHE A 22 9.347 -0.841 -7.497 1.00 0.00 H new ATOM 0 HE2 PHE A 22 10.385 -4.179 -5.056 1.00 0.00 H new ATOM 0 HZ PHE A 22 10.908 -2.656 -6.918 1.00 0.00 H new ATOM 327 N GLY A 23 4.107 -0.893 -2.412 1.00 0.00 N ATOM 328 CA GLY A 23 2.985 -1.093 -1.521 1.00 0.00 C ATOM 329 C GLY A 23 1.742 -0.364 -1.974 1.00 0.00 C ATOM 330 O GLY A 23 1.815 0.784 -2.418 1.00 0.00 O ATOM 0 H GLY A 23 3.869 -0.507 -3.326 1.00 0.00 H new ATOM 0 HA2 GLY A 23 2.770 -2.159 -1.449 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.256 -0.754 -0.521 1.00 0.00 H new ATOM 334 N PHE A 24 0.614 -1.051 -1.885 1.00 0.00 N ATOM 335 CA PHE A 24 -0.685 -0.505 -2.257 1.00 0.00 C ATOM 336 C PHE A 24 -1.763 -1.506 -1.877 1.00 0.00 C ATOM 337 O PHE A 24 -1.452 -2.621 -1.472 1.00 0.00 O ATOM 338 CB PHE A 24 -0.764 -0.177 -3.757 1.00 0.00 C ATOM 339 CG PHE A 24 -0.510 -1.351 -4.667 1.00 0.00 C ATOM 340 CD1 PHE A 24 0.781 -1.688 -5.044 1.00 0.00 C ATOM 341 CD2 PHE A 24 -1.564 -2.111 -5.148 1.00 0.00 C ATOM 342 CE1 PHE A 24 1.015 -2.762 -5.881 1.00 0.00 C ATOM 343 CE2 PHE A 24 -1.335 -3.186 -5.986 1.00 0.00 C ATOM 344 CZ PHE A 24 -0.044 -3.513 -6.353 1.00 0.00 C ATOM 0 H PHE A 24 0.572 -2.013 -1.549 1.00 0.00 H new ATOM 0 HA PHE A 24 -0.834 0.432 -1.720 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -1.752 0.229 -3.976 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -0.040 0.606 -3.984 1.00 0.00 H new ATOM 0 HD1 PHE A 24 1.613 -1.104 -4.679 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -2.576 -1.861 -4.865 1.00 0.00 H new ATOM 0 HE1 PHE A 24 2.026 -3.014 -6.166 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.165 -3.770 -6.354 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.137 -4.353 -7.007 1.00 0.00 H new ATOM 354 N CYS A 25 -3.016 -1.113 -2.002 1.00 0.00 N ATOM 355 CA CYS A 25 -4.124 -1.989 -1.655 1.00 0.00 C ATOM 356 C CYS A 25 -4.180 -3.203 -2.574 1.00 0.00 C ATOM 357 O CYS A 25 -4.380 -3.074 -3.783 1.00 0.00 O ATOM 358 CB CYS A 25 -5.442 -1.223 -1.719 1.00 0.00 C ATOM 359 SG CYS A 25 -5.430 0.360 -0.816 1.00 0.00 S ATOM 0 H CYS A 25 -3.295 -0.192 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.964 -2.343 -0.637 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.687 -1.031 -2.763 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.235 -1.853 -1.316 1.00 0.00 H new ATOM 364 N ALA A 26 -4.008 -4.377 -1.988 1.00 0.00 N ATOM 365 CA ALA A 26 -4.031 -5.624 -2.731 1.00 0.00 C ATOM 366 C ALA A 26 -4.744 -6.698 -1.922 1.00 0.00 C ATOM 367 O ALA A 26 -5.004 -6.512 -0.733 1.00 0.00 O ATOM 368 CB ALA A 26 -2.615 -6.061 -3.079 1.00 0.00 C ATOM 0 H ALA A 26 -3.849 -4.491 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.577 -5.471 -3.662 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.650 -6.997 -3.636 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.137 -5.294 -3.688 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.043 -6.205 -2.162 1.00 0.00 H new ATOM 448 N THR A 32 -7.326 -3.269 1.700 1.00 0.00 N ATOM 449 CA THR A 32 -6.174 -3.433 2.573 1.00 0.00 C ATOM 450 C THR A 32 -4.864 -3.207 1.824 1.00 0.00 C ATOM 451 O THR A 32 -4.644 -3.775 0.755 1.00 0.00 O ATOM 452 CB THR A 32 -6.169 -4.842 3.192 1.00 0.00 C ATOM 453 OG1 THR A 32 -7.517 -5.264 3.437 1.00 0.00 O ATOM 454 CG2 THR A 32 -5.381 -4.862 4.495 1.00 0.00 C ATOM 0 HA THR A 32 -6.254 -2.684 3.361 1.00 0.00 H new ATOM 0 HB THR A 32 -5.690 -5.525 2.491 1.00 0.00 H new ATOM 0 HG1 THR A 32 -8.124 -4.787 2.834 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.393 -5.869 4.912 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.351 -4.561 4.302 1.00 0.00 H new ATOM 0 HG23 THR A 32 -5.834 -4.170 5.205 1.00 0.00 H new ATOM 462 N CYS A 33 -4.000 -2.366 2.380 1.00 0.00 N ATOM 463 CA CYS A 33 -2.715 -2.089 1.756 1.00 0.00 C ATOM 464 C CYS A 33 -1.747 -3.231 1.994 1.00 0.00 C ATOM 465 O CYS A 33 -1.601 -3.720 3.112 1.00 0.00 O ATOM 466 CB CYS A 33 -2.093 -0.799 2.282 1.00 0.00 C ATOM 467 SG CYS A 33 -2.968 0.720 1.791 1.00 0.00 S ATOM 0 H CYS A 33 -4.165 -1.868 3.255 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.902 -1.976 0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.057 -0.846 3.370 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.063 -0.739 1.931 1.00 0.00 H new ATOM 472 N THR A 34 -1.116 -3.654 0.927 1.00 0.00 N ATOM 473 CA THR A 34 -0.133 -4.716 0.973 1.00 0.00 C ATOM 474 C THR A 34 1.175 -4.210 0.384 1.00 0.00 C ATOM 475 O THR A 34 1.206 -3.704 -0.740 1.00 0.00 O ATOM 476 CB THR A 34 -0.608 -5.953 0.192 1.00 0.00 C ATOM 477 OG1 THR A 34 -2.025 -6.104 0.347 1.00 0.00 O ATOM 478 CG2 THR A 34 0.097 -7.209 0.681 1.00 0.00 C ATOM 0 H THR A 34 -1.269 -3.271 -0.006 1.00 0.00 H new ATOM 0 HA THR A 34 0.010 -5.010 2.013 1.00 0.00 H new ATOM 0 HB THR A 34 -0.365 -5.811 -0.861 1.00 0.00 H new ATOM 0 HG1 THR A 34 -2.303 -6.971 -0.015 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.257 -8.069 0.113 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.173 -7.100 0.542 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.119 -7.359 1.739 1.00 0.00 H new ATOM 486 N CYS A 35 2.243 -4.312 1.149 1.00 0.00 N ATOM 487 CA CYS A 35 3.538 -3.850 0.691 1.00 0.00 C ATOM 488 C CYS A 35 4.194 -4.898 -0.208 1.00 0.00 C ATOM 489 O CYS A 35 3.847 -6.077 -0.159 1.00 0.00 O ATOM 490 CB CYS A 35 4.428 -3.514 1.885 1.00 0.00 C ATOM 491 SG CYS A 35 3.621 -2.486 3.163 1.00 0.00 S ATOM 0 H CYS A 35 2.240 -4.710 2.088 1.00 0.00 H new ATOM 0 HA CYS A 35 3.401 -2.943 0.101 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.766 -4.443 2.344 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.316 -2.994 1.526 1.00 0.00 H new ATOM 496 N GLY A 36 5.141 -4.449 -1.031 1.00 0.00 N ATOM 497 CA GLY A 36 5.830 -5.333 -1.962 1.00 0.00 C ATOM 498 C GLY A 36 6.568 -6.474 -1.292 1.00 0.00 C ATOM 499 O GLY A 36 6.795 -7.518 -1.899 1.00 0.00 O ATOM 0 H GLY A 36 5.447 -3.477 -1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 36 5.103 -5.745 -2.662 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.540 -4.747 -2.546 1.00 0.00 H new ATOM 503 N LYS A 37 6.971 -6.264 -0.057 1.00 0.00 N ATOM 504 CA LYS A 37 7.684 -7.286 0.694 1.00 0.00 C ATOM 505 C LYS A 37 6.991 -7.550 2.020 1.00 0.00 C ATOM 506 O LYS A 37 7.643 -7.616 3.062 1.00 0.00 O ATOM 507 CB LYS A 37 9.140 -6.874 0.922 1.00 0.00 C ATOM 508 CG LYS A 37 10.034 -7.129 -0.280 1.00 0.00 C ATOM 509 CD LYS A 37 11.506 -7.076 0.096 1.00 0.00 C ATOM 510 CE LYS A 37 12.387 -7.596 -1.029 1.00 0.00 C ATOM 511 NZ LYS A 37 12.065 -9.007 -1.383 1.00 0.00 N ATOM 0 H LYS A 37 6.819 -5.394 0.453 1.00 0.00 H new ATOM 0 HA LYS A 37 7.678 -8.207 0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.175 -5.814 1.173 1.00 0.00 H new ATOM 0 HB3 LYS A 37 9.534 -7.418 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 37 9.802 -8.105 -0.706 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.828 -6.387 -1.051 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.785 -6.050 0.334 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.675 -7.668 0.995 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.263 -6.964 -1.908 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.433 -7.526 -0.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.883 -9.441 -1.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.843 -9.540 -0.518 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.244 -9.026 -2.022 1.00 0.00 H new ATOM 525 N GLN A 38 5.667 -7.691 1.960 1.00 0.00 N ATOM 526 CA GLN A 38 4.847 -7.943 3.142 1.00 0.00 C ATOM 527 C GLN A 38 5.038 -6.824 4.157 1.00 0.00 C ATOM 528 O GLN A 38 5.074 -7.105 5.372 1.00 0.00 O ATOM 529 CB GLN A 38 5.186 -9.301 3.769 1.00 0.00 C ATOM 530 CG GLN A 38 4.994 -10.482 2.826 1.00 0.00 C ATOM 531 CD GLN A 38 3.534 -10.818 2.575 1.00 0.00 C ATOM 532 OE1 GLN A 38 2.663 -9.952 2.586 1.00 0.00 O ATOM 533 NE2 GLN A 38 3.255 -12.091 2.343 1.00 0.00 N ATOM 534 OXT GLN A 38 5.188 -5.663 3.722 1.00 0.00 O ATOM 0 H GLN A 38 5.135 -7.634 1.092 1.00 0.00 H new ATOM 0 HA GLN A 38 3.801 -7.968 2.836 1.00 0.00 H new ATOM 0 HB2 GLN A 38 6.222 -9.285 4.109 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.563 -9.448 4.651 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.478 -10.261 1.875 1.00 0.00 H new ATOM 0 HG3 GLN A 38 5.495 -11.356 3.243 1.00 0.00 H new ATOM 0 HE21 GLN A 38 4.003 -12.785 2.341 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.292 -12.378 2.166 1.00 0.00 H new