USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 278 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 5 GLN : amide:sc= -3.21! C(o=-3.2!,f=-5.4!) USER MOD Single : A 8 THR OG1 : rot -7:sc= 0.182 USER MOD Single : A 9 SER OG : rot 180:sc= 0.137! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.08 X(o=-1.1,f=-1.6!) USER MOD Single : B 4 GLN : amide:sc= -0.143 K(o=-0.14,f=-2) USER MOD Single : B 5 HIS : no HE2:sc= -6.13! C(o=-6.1!,f=-5.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 39 N GLN A 5 -3.824 2.143 2.020 1.00 0.00 N ATOM 40 CA GLN A 5 -3.038 0.896 2.232 1.00 0.00 C ATOM 41 C GLN A 5 -1.549 1.185 2.021 1.00 0.00 C ATOM 42 O GLN A 5 -0.865 1.643 2.914 1.00 0.00 O ATOM 43 CB GLN A 5 -3.506 -0.178 1.246 1.00 0.00 C ATOM 44 CG GLN A 5 -2.624 -1.422 1.382 1.00 0.00 C ATOM 45 CD GLN A 5 -2.946 -2.400 0.251 1.00 0.00 C ATOM 46 OE1 GLN A 5 -2.134 -3.234 -0.095 1.00 0.00 O ATOM 47 NE2 GLN A 5 -4.105 -2.333 -0.344 1.00 0.00 N ATOM 0 HA GLN A 5 -3.191 0.538 3.250 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.547 -0.435 1.441 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.457 0.204 0.226 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.572 -1.141 1.346 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.794 -1.898 2.348 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.788 -1.633 -0.054 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.329 -2.981 -1.099 1.00 0.00 H new ATOM 56 N CYS A 6 -1.041 0.918 0.850 1.00 0.00 N ATOM 57 CA CYS A 6 0.404 1.174 0.587 1.00 0.00 C ATOM 58 C CYS A 6 0.547 2.397 -0.321 1.00 0.00 C ATOM 59 O CYS A 6 1.600 2.654 -0.872 1.00 0.00 O ATOM 60 CB CYS A 6 1.021 -0.046 -0.099 1.00 0.00 C ATOM 61 SG CYS A 6 1.322 -1.339 1.130 1.00 0.00 S ATOM 0 H CYS A 6 -1.564 0.533 0.063 1.00 0.00 H new ATOM 0 HA CYS A 6 0.919 1.359 1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.353 -0.416 -0.876 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.955 0.231 -0.587 1.00 0.00 H new ATOM 66 N CYS A 7 -0.503 3.154 -0.480 1.00 0.00 N ATOM 67 CA CYS A 7 -0.422 4.360 -1.351 1.00 0.00 C ATOM 68 C CYS A 7 -0.016 5.565 -0.504 1.00 0.00 C ATOM 69 O CYS A 7 -0.171 5.569 0.701 1.00 0.00 O ATOM 70 CB CYS A 7 -1.784 4.620 -1.995 1.00 0.00 C ATOM 71 SG CYS A 7 -1.548 5.480 -3.570 1.00 0.00 S ATOM 0 H CYS A 7 -1.411 2.990 -0.046 1.00 0.00 H new ATOM 0 HA CYS A 7 0.319 4.197 -2.134 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.308 3.678 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.405 5.220 -1.330 1.00 0.00 H new ATOM 76 N THR A 8 0.511 6.587 -1.119 1.00 0.00 N ATOM 77 CA THR A 8 0.932 7.784 -0.340 1.00 0.00 C ATOM 78 C THR A 8 1.751 7.329 0.869 1.00 0.00 C ATOM 79 O THR A 8 1.833 8.013 1.871 1.00 0.00 O ATOM 80 CB THR A 8 -0.305 8.549 0.137 1.00 0.00 C ATOM 81 OG1 THR A 8 -0.933 7.825 1.186 1.00 0.00 O ATOM 82 CG2 THR A 8 -1.284 8.721 -1.024 1.00 0.00 C ATOM 0 H THR A 8 0.668 6.645 -2.125 1.00 0.00 H new ATOM 0 HA THR A 8 1.536 8.438 -0.969 1.00 0.00 H new ATOM 0 HB THR A 8 -0.004 9.531 0.502 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.495 6.955 1.290 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.163 9.266 -0.681 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.802 9.279 -1.827 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.586 7.741 -1.394 1.00 0.00 H new ATOM 90 N SER A 9 2.358 6.176 0.783 1.00 0.00 N ATOM 91 CA SER A 9 3.171 5.669 1.924 1.00 0.00 C ATOM 92 C SER A 9 4.277 4.754 1.393 1.00 0.00 C ATOM 93 O SER A 9 4.786 4.946 0.308 1.00 0.00 O ATOM 94 CB SER A 9 2.271 4.886 2.879 1.00 0.00 C ATOM 95 OG SER A 9 3.064 4.308 3.907 1.00 0.00 O ATOM 0 H SER A 9 2.325 5.562 -0.031 1.00 0.00 H new ATOM 0 HA SER A 9 3.620 6.508 2.456 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.520 5.546 3.312 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.736 4.107 2.336 1.00 0.00 H new ATOM 0 HG SER A 9 2.488 3.807 4.522 1.00 0.00 H new ATOM 101 N ILE A 10 4.654 3.759 2.151 1.00 0.00 N ATOM 102 CA ILE A 10 5.728 2.835 1.687 1.00 0.00 C ATOM 103 C ILE A 10 5.375 1.399 2.083 1.00 0.00 C ATOM 104 O ILE A 10 5.418 0.499 1.270 1.00 0.00 O ATOM 105 CB ILE A 10 7.054 3.231 2.339 1.00 0.00 C ATOM 106 CG1 ILE A 10 7.228 4.748 2.252 1.00 0.00 C ATOM 107 CG2 ILE A 10 8.208 2.542 1.610 1.00 0.00 C ATOM 108 CD1 ILE A 10 8.620 5.134 2.758 1.00 0.00 C ATOM 0 H ILE A 10 4.265 3.547 3.070 1.00 0.00 H new ATOM 0 HA ILE A 10 5.820 2.900 0.603 1.00 0.00 H new ATOM 0 HB ILE A 10 7.052 2.923 3.385 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.099 5.081 1.222 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.462 5.247 2.846 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.152 2.825 2.075 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.083 1.461 1.671 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.212 2.849 0.564 1.00 0.00 H new ATOM 0 HD11 ILE A 10 8.743 6.215 2.696 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.732 4.815 3.794 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.378 4.647 2.145 1.00 0.00 H new ATOM 120 N CYS A 11 5.031 1.188 3.327 1.00 0.00 N ATOM 121 CA CYS A 11 4.672 -0.185 3.800 1.00 0.00 C ATOM 122 C CYS A 11 5.690 -1.205 3.273 1.00 0.00 C ATOM 123 O CYS A 11 6.671 -0.853 2.648 1.00 0.00 O ATOM 124 CB CYS A 11 3.251 -0.544 3.324 1.00 0.00 C ATOM 125 SG CYS A 11 3.273 -1.125 1.606 1.00 0.00 S ATOM 0 H CYS A 11 4.983 1.914 4.042 1.00 0.00 H new ATOM 0 HA CYS A 11 4.693 -0.208 4.890 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.831 -1.317 3.968 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.603 0.328 3.409 1.00 0.00 H new ATOM 130 N SER A 12 5.467 -2.467 3.522 1.00 0.00 N ATOM 131 CA SER A 12 6.421 -3.501 3.031 1.00 0.00 C ATOM 132 C SER A 12 5.710 -4.837 2.937 1.00 0.00 C ATOM 133 O SER A 12 4.512 -4.936 3.106 1.00 0.00 O ATOM 134 CB SER A 12 7.581 -3.669 4.007 1.00 0.00 C ATOM 135 OG SER A 12 8.797 -3.791 3.280 1.00 0.00 O ATOM 0 H SER A 12 4.667 -2.826 4.043 1.00 0.00 H new ATOM 0 HA SER A 12 6.795 -3.182 2.058 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.631 -2.813 4.680 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.425 -4.552 4.626 1.00 0.00 H new ATOM 0 HG SER A 12 9.543 -3.897 3.906 1.00 0.00 H new ATOM 141 N LEU A 13 6.459 -5.871 2.708 1.00 0.00 N ATOM 142 CA LEU A 13 5.851 -7.225 2.627 1.00 0.00 C ATOM 143 C LEU A 13 5.181 -7.538 3.958 1.00 0.00 C ATOM 144 O LEU A 13 4.378 -8.445 4.064 1.00 0.00 O ATOM 145 CB LEU A 13 6.933 -8.265 2.335 1.00 0.00 C ATOM 146 CG LEU A 13 8.161 -7.973 3.198 1.00 0.00 C ATOM 147 CD1 LEU A 13 8.670 -9.275 3.817 1.00 0.00 C ATOM 148 CD2 LEU A 13 9.261 -7.360 2.327 1.00 0.00 C ATOM 0 H LEU A 13 7.469 -5.840 2.573 1.00 0.00 H new ATOM 0 HA LEU A 13 5.114 -7.252 1.824 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.557 -9.266 2.544 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.202 -8.240 1.279 1.00 0.00 H new ATOM 0 HG LEU A 13 7.891 -7.275 3.990 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.545 -9.067 4.432 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.887 -9.714 4.436 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.941 -9.973 3.025 1.00 0.00 H new ATOM 0 HD21 LEU A 13 10.137 -7.151 2.941 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.531 -8.059 1.536 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.899 -6.432 1.884 1.00 0.00 H new ATOM 160 N TYR A 14 5.494 -6.787 4.973 1.00 0.00 N ATOM 161 CA TYR A 14 4.865 -7.032 6.293 1.00 0.00 C ATOM 162 C TYR A 14 3.452 -6.476 6.277 1.00 0.00 C ATOM 163 O TYR A 14 2.486 -7.173 6.521 1.00 0.00 O ATOM 164 CB TYR A 14 5.672 -6.314 7.358 1.00 0.00 C ATOM 165 CG TYR A 14 6.649 -7.279 7.980 1.00 0.00 C ATOM 166 CD1 TYR A 14 7.719 -7.775 7.225 1.00 0.00 C ATOM 167 CD2 TYR A 14 6.483 -7.679 9.310 1.00 0.00 C ATOM 168 CE1 TYR A 14 8.625 -8.675 7.803 1.00 0.00 C ATOM 169 CE2 TYR A 14 7.389 -8.578 9.889 1.00 0.00 C ATOM 170 CZ TYR A 14 8.460 -9.076 9.136 1.00 0.00 C ATOM 171 OH TYR A 14 9.351 -9.962 9.707 1.00 0.00 O ATOM 0 H TYR A 14 6.159 -6.014 4.944 1.00 0.00 H new ATOM 0 HA TYR A 14 4.838 -8.101 6.504 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.206 -5.471 6.919 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.008 -5.908 8.121 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.846 -7.464 6.198 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.657 -7.295 9.890 1.00 0.00 H new ATOM 0 HE1 TYR A 14 9.450 -9.059 7.221 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.261 -8.887 10.916 1.00 0.00 H new ATOM 0 HH TYR A 14 9.092 -10.133 10.636 1.00 0.00 H new ATOM 181 N GLN A 15 3.330 -5.222 5.979 1.00 0.00 N ATOM 182 CA GLN A 15 1.985 -4.595 5.928 1.00 0.00 C ATOM 183 C GLN A 15 1.155 -5.322 4.882 1.00 0.00 C ATOM 184 O GLN A 15 -0.048 -5.453 4.999 1.00 0.00 O ATOM 185 CB GLN A 15 2.125 -3.123 5.550 1.00 0.00 C ATOM 186 CG GLN A 15 2.786 -2.371 6.705 1.00 0.00 C ATOM 187 CD GLN A 15 1.909 -1.188 7.112 1.00 0.00 C ATOM 188 OE1 GLN A 15 0.766 -1.364 7.483 1.00 0.00 O ATOM 189 NE2 GLN A 15 2.399 0.020 7.059 1.00 0.00 N ATOM 0 H GLN A 15 4.108 -4.597 5.766 1.00 0.00 H new ATOM 0 HA GLN A 15 1.498 -4.664 6.901 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.723 -3.023 4.644 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.146 -2.695 5.334 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.929 -3.040 7.554 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.773 -2.019 6.406 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.359 0.168 6.747 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.822 0.817 7.329 1.00 0.00 H new ATOM 198 N LEU A 16 1.800 -5.817 3.870 1.00 0.00 N ATOM 199 CA LEU A 16 1.072 -6.565 2.817 1.00 0.00 C ATOM 200 C LEU A 16 0.728 -7.946 3.368 1.00 0.00 C ATOM 201 O LEU A 16 -0.257 -8.551 2.992 1.00 0.00 O ATOM 202 CB LEU A 16 1.961 -6.701 1.580 1.00 0.00 C ATOM 203 CG LEU A 16 2.422 -5.313 1.134 1.00 0.00 C ATOM 204 CD1 LEU A 16 3.569 -5.446 0.130 1.00 0.00 C ATOM 205 CD2 LEU A 16 1.251 -4.577 0.478 1.00 0.00 C ATOM 0 H LEU A 16 2.806 -5.735 3.726 1.00 0.00 H new ATOM 0 HA LEU A 16 0.160 -6.038 2.535 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.823 -7.328 1.805 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.412 -7.190 0.776 1.00 0.00 H new ATOM 0 HG LEU A 16 2.769 -4.751 2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.894 -4.454 -0.185 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.403 -5.970 0.597 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.228 -6.009 -0.739 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.576 -3.587 0.159 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.905 -5.142 -0.388 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.436 -4.477 1.195 1.00 0.00 H new ATOM 217 N GLU A 17 1.530 -8.443 4.272 1.00 0.00 N ATOM 218 CA GLU A 17 1.245 -9.778 4.862 1.00 0.00 C ATOM 219 C GLU A 17 0.117 -9.643 5.883 1.00 0.00 C ATOM 220 O GLU A 17 -0.475 -10.617 6.304 1.00 0.00 O ATOM 221 CB GLU A 17 2.502 -10.312 5.554 1.00 0.00 C ATOM 222 CG GLU A 17 2.986 -11.573 4.834 1.00 0.00 C ATOM 223 CD GLU A 17 1.964 -12.694 5.026 1.00 0.00 C ATOM 224 OE1 GLU A 17 1.055 -12.509 5.818 1.00 0.00 O ATOM 225 OE2 GLU A 17 2.108 -13.718 4.378 1.00 0.00 O ATOM 0 H GLU A 17 2.368 -7.981 4.625 1.00 0.00 H new ATOM 0 HA GLU A 17 0.947 -10.471 4.075 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.284 -9.553 5.546 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.287 -10.537 6.599 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.122 -11.369 3.772 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.956 -11.879 5.227 1.00 0.00 H new ATOM 232 N ASN A 18 -0.186 -8.439 6.285 1.00 0.00 N ATOM 233 CA ASN A 18 -1.278 -8.245 7.276 1.00 0.00 C ATOM 234 C ASN A 18 -2.632 -8.481 6.600 1.00 0.00 C ATOM 235 O ASN A 18 -3.655 -8.563 7.251 1.00 0.00 O ATOM 236 CB ASN A 18 -1.220 -6.817 7.823 1.00 0.00 C ATOM 237 CG ASN A 18 -0.913 -6.855 9.323 1.00 0.00 C ATOM 238 OD1 ASN A 18 0.206 -6.618 9.732 1.00 0.00 O ATOM 239 ND2 ASN A 18 -1.866 -7.149 10.165 1.00 0.00 N ATOM 0 H ASN A 18 0.274 -7.585 5.970 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.156 -8.953 8.095 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.453 -6.247 7.299 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.169 -6.311 7.648 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.671 -7.180 11.166 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.806 -7.348 9.822 1.00 0.00 H new ATOM 246 N TYR A 19 -2.648 -8.590 5.297 1.00 0.00 N ATOM 247 CA TYR A 19 -3.940 -8.820 4.585 1.00 0.00 C ATOM 248 C TYR A 19 -4.018 -10.269 4.111 1.00 0.00 C ATOM 249 O TYR A 19 -4.928 -10.649 3.400 1.00 0.00 O ATOM 250 CB TYR A 19 -4.033 -7.893 3.374 1.00 0.00 C ATOM 251 CG TYR A 19 -3.621 -6.500 3.776 1.00 0.00 C ATOM 252 CD1 TYR A 19 -4.340 -5.818 4.762 1.00 0.00 C ATOM 253 CD2 TYR A 19 -2.518 -5.892 3.162 1.00 0.00 C ATOM 254 CE1 TYR A 19 -3.958 -4.524 5.140 1.00 0.00 C ATOM 255 CE2 TYR A 19 -2.135 -4.598 3.538 1.00 0.00 C ATOM 256 CZ TYR A 19 -2.855 -3.913 4.527 1.00 0.00 C ATOM 257 OH TYR A 19 -2.477 -2.638 4.898 1.00 0.00 O ATOM 0 H TYR A 19 -1.825 -8.530 4.697 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.763 -8.614 5.269 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.390 -8.257 2.573 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -5.052 -7.885 2.986 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.190 -6.289 5.233 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.964 -6.420 2.400 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.513 -3.998 5.903 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.285 -4.128 3.066 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.694 -2.364 4.377 1.00 0.00 H new ATOM 267 N CYS A 20 -3.070 -11.079 4.483 1.00 0.00 N ATOM 268 CA CYS A 20 -3.098 -12.497 4.032 1.00 0.00 C ATOM 269 C CYS A 20 -3.159 -13.421 5.248 1.00 0.00 C ATOM 270 O CYS A 20 -3.235 -12.977 6.377 1.00 0.00 O ATOM 271 CB CYS A 20 -1.837 -12.816 3.220 1.00 0.00 C ATOM 272 SG CYS A 20 -1.173 -11.307 2.465 1.00 0.00 S ATOM 0 H CYS A 20 -2.281 -10.824 5.076 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.978 -12.651 3.407 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.085 -13.268 3.867 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.071 -13.546 2.445 1.00 0.00 H new ATOM 277 N ASN A 21 -3.126 -14.704 5.023 1.00 0.00 N ATOM 278 CA ASN A 21 -3.179 -15.664 6.163 1.00 0.00 C ATOM 279 C ASN A 21 -2.167 -15.242 7.232 1.00 0.00 C ATOM 280 O ASN A 21 -2.410 -15.523 8.394 1.00 0.00 O ATOM 281 CB ASN A 21 -2.837 -17.068 5.662 1.00 0.00 C ATOM 282 CG ASN A 21 -3.153 -18.092 6.754 1.00 0.00 C ATOM 283 OD1 ASN A 21 -2.693 -17.967 7.872 1.00 0.00 O ATOM 284 ND2 ASN A 21 -3.926 -19.106 6.476 1.00 0.00 N ATOM 285 OXT ASN A 21 -1.166 -14.647 6.870 1.00 0.00 O ATOM 0 H ASN A 21 -3.065 -15.131 4.099 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.181 -15.665 6.592 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.408 -17.293 4.761 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.782 -17.122 5.392 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.144 -19.794 7.197 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.312 -19.211 5.538 1.00 0.00 H new ATOM 345 N GLN B 4 9.258 1.738 -1.725 1.00 0.00 N ATOM 346 CA GLN B 4 8.492 1.695 -3.001 1.00 0.00 C ATOM 347 C GLN B 4 7.009 1.932 -2.717 1.00 0.00 C ATOM 348 O GLN B 4 6.415 1.282 -1.881 1.00 0.00 O ATOM 349 CB GLN B 4 8.673 0.326 -3.658 1.00 0.00 C ATOM 350 CG GLN B 4 9.093 0.511 -5.117 1.00 0.00 C ATOM 351 CD GLN B 4 8.264 -0.416 -6.008 1.00 0.00 C ATOM 352 OE1 GLN B 4 7.055 -0.302 -6.066 1.00 0.00 O ATOM 353 NE2 GLN B 4 8.866 -1.335 -6.710 1.00 0.00 N ATOM 0 HA GLN B 4 8.861 2.472 -3.671 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.427 -0.250 -3.122 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.743 -0.240 -3.605 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.949 1.548 -5.419 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.154 0.290 -5.232 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.880 -1.431 -6.662 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.323 -1.958 -7.308 1.00 0.00 H new ATOM 362 N HIS B 5 6.404 2.857 -3.412 1.00 0.00 N ATOM 363 CA HIS B 5 4.959 3.131 -3.187 1.00 0.00 C ATOM 364 C HIS B 5 4.132 2.308 -4.174 1.00 0.00 C ATOM 365 O HIS B 5 4.500 2.147 -5.321 1.00 0.00 O ATOM 366 CB HIS B 5 4.680 4.619 -3.405 1.00 0.00 C ATOM 367 CG HIS B 5 5.447 5.429 -2.396 1.00 0.00 C ATOM 368 ND1 HIS B 5 5.130 6.745 -2.141 1.00 0.00 N ATOM 369 CD2 HIS B 5 6.505 5.099 -1.595 1.00 0.00 C ATOM 370 CE1 HIS B 5 5.991 7.172 -1.204 1.00 0.00 C ATOM 371 NE2 HIS B 5 6.851 6.199 -0.840 1.00 0.00 N ATOM 0 H HIS B 5 6.849 3.434 -4.126 1.00 0.00 H new ATOM 0 HA HIS B 5 4.690 2.859 -2.166 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.969 4.909 -4.415 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.612 4.817 -3.310 1.00 0.00 H new ATOM 0 HD1 HIS B 5 4.386 7.289 -2.579 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.990 4.135 -1.560 1.00 0.00 H new ATOM 0 HE1 HIS B 5 5.995 8.171 -0.793 1.00 0.00 H new ATOM 379 N LEU B 6 3.019 1.786 -3.742 1.00 0.00 N ATOM 380 CA LEU B 6 2.175 0.975 -4.665 1.00 0.00 C ATOM 381 C LEU B 6 0.731 1.471 -4.600 1.00 0.00 C ATOM 382 O LEU B 6 0.227 1.804 -3.547 1.00 0.00 O ATOM 383 CB LEU B 6 2.227 -0.496 -4.251 1.00 0.00 C ATOM 384 CG LEU B 6 3.567 -1.107 -4.666 1.00 0.00 C ATOM 385 CD1 LEU B 6 3.847 -0.791 -6.137 1.00 0.00 C ATOM 386 CD2 LEU B 6 4.686 -0.524 -3.802 1.00 0.00 C ATOM 0 H LEU B 6 2.657 1.885 -2.793 1.00 0.00 H new ATOM 0 HA LEU B 6 2.551 1.077 -5.683 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.096 -0.584 -3.173 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.408 -1.043 -4.718 1.00 0.00 H new ATOM 0 HG LEU B 6 3.524 -2.188 -4.529 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.802 -1.228 -6.428 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.053 -1.209 -6.756 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.885 0.289 -6.276 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.640 -0.960 -4.099 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.724 0.557 -3.937 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.493 -0.753 -2.754 1.00 0.00 H new ATOM 398 N CYS B 7 0.061 1.522 -5.717 1.00 0.00 N ATOM 399 CA CYS B 7 -1.349 1.999 -5.715 1.00 0.00 C ATOM 400 C CYS B 7 -2.112 1.366 -6.880 1.00 0.00 C ATOM 401 O CYS B 7 -1.777 1.558 -8.032 1.00 0.00 O ATOM 402 CB CYS B 7 -1.373 3.521 -5.866 1.00 0.00 C ATOM 403 SG CYS B 7 -0.308 4.273 -4.610 1.00 0.00 S ATOM 0 H CYS B 7 0.429 1.254 -6.630 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.821 1.714 -4.775 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.032 3.803 -6.862 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.393 3.891 -5.761 1.00 0.00 H new ATOM 408 N GLY B 8 -3.143 0.621 -6.589 1.00 0.00 N ATOM 409 CA GLY B 8 -3.935 -0.014 -7.681 1.00 0.00 C ATOM 410 C GLY B 8 -3.318 -1.360 -8.065 1.00 0.00 C ATOM 411 O GLY B 8 -2.892 -2.124 -7.222 1.00 0.00 O ATOM 0 H GLY B 8 -3.471 0.424 -5.643 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.966 -0.157 -7.357 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.962 0.643 -8.550 1.00 0.00 H new ATOM 415 N SER B 9 -3.274 -1.656 -9.336 1.00 0.00 N ATOM 416 CA SER B 9 -2.696 -2.954 -9.789 1.00 0.00 C ATOM 417 C SER B 9 -1.348 -3.194 -9.104 1.00 0.00 C ATOM 418 O SER B 9 -1.201 -4.100 -8.308 1.00 0.00 O ATOM 419 CB SER B 9 -2.494 -2.919 -11.304 1.00 0.00 C ATOM 420 OG SER B 9 -1.986 -4.173 -11.739 1.00 0.00 O ATOM 0 H SER B 9 -3.615 -1.052 -10.084 1.00 0.00 H new ATOM 0 HA SER B 9 -3.381 -3.761 -9.526 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.438 -2.703 -11.803 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.802 -2.121 -11.572 1.00 0.00 H new ATOM 0 HG SER B 9 -1.857 -4.155 -12.710 1.00 0.00 H new ATOM 426 N ASP B 10 -0.363 -2.392 -9.414 1.00 0.00 N ATOM 427 CA ASP B 10 0.983 -2.571 -8.789 1.00 0.00 C ATOM 428 C ASP B 10 0.830 -2.922 -7.309 1.00 0.00 C ATOM 429 O ASP B 10 1.673 -3.577 -6.727 1.00 0.00 O ATOM 430 CB ASP B 10 1.783 -1.273 -8.925 1.00 0.00 C ATOM 431 CG ASP B 10 1.843 -0.862 -10.398 1.00 0.00 C ATOM 432 OD1 ASP B 10 0.841 -1.009 -11.075 1.00 0.00 O ATOM 433 OD2 ASP B 10 2.892 -0.407 -10.823 1.00 0.00 O ATOM 0 H ASP B 10 -0.432 -1.618 -10.075 1.00 0.00 H new ATOM 0 HA ASP B 10 1.508 -3.381 -9.295 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.318 -0.483 -8.335 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.791 -1.412 -8.534 1.00 0.00 H new ATOM 438 N LEU B 11 -0.236 -2.493 -6.697 1.00 0.00 N ATOM 439 CA LEU B 11 -0.441 -2.804 -5.254 1.00 0.00 C ATOM 440 C LEU B 11 -0.780 -4.281 -5.090 1.00 0.00 C ATOM 441 O LEU B 11 -0.379 -4.919 -4.138 1.00 0.00 O ATOM 442 CB LEU B 11 -1.581 -1.948 -4.699 1.00 0.00 C ATOM 443 CG LEU B 11 -1.114 -1.259 -3.416 1.00 0.00 C ATOM 444 CD1 LEU B 11 -2.198 -0.299 -2.925 1.00 0.00 C ATOM 445 CD2 LEU B 11 -0.845 -2.316 -2.343 1.00 0.00 C ATOM 0 H LEU B 11 -0.975 -1.941 -7.132 1.00 0.00 H new ATOM 0 HA LEU B 11 0.474 -2.583 -4.705 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.885 -1.204 -5.435 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.453 -2.570 -4.495 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.200 -0.699 -3.616 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.863 0.191 -2.011 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.391 0.453 -3.690 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.113 -0.856 -2.724 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.512 -1.828 -1.427 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.760 -2.874 -2.145 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.071 -3.000 -2.692 1.00 0.00 H new ATOM 457 N VAL B 12 -1.503 -4.833 -6.016 1.00 0.00 N ATOM 458 CA VAL B 12 -1.851 -6.275 -5.914 1.00 0.00 C ATOM 459 C VAL B 12 -0.616 -7.093 -6.264 1.00 0.00 C ATOM 460 O VAL B 12 -0.410 -8.179 -5.758 1.00 0.00 O ATOM 461 CB VAL B 12 -3.000 -6.603 -6.874 1.00 0.00 C ATOM 462 CG1 VAL B 12 -4.056 -5.502 -6.796 1.00 0.00 C ATOM 463 CG2 VAL B 12 -2.472 -6.692 -8.308 1.00 0.00 C ATOM 0 H VAL B 12 -1.868 -4.352 -6.838 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.175 -6.514 -4.901 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.440 -7.559 -6.591 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.874 -5.733 -7.478 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -4.440 -5.437 -5.778 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.609 -4.548 -7.076 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -3.294 -6.925 -8.985 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.028 -5.738 -8.592 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.717 -7.476 -8.370 1.00 0.00 H new ATOM 473 N GLU B 13 0.223 -6.565 -7.105 1.00 0.00 N ATOM 474 CA GLU B 13 1.463 -7.298 -7.462 1.00 0.00 C ATOM 475 C GLU B 13 2.306 -7.413 -6.196 1.00 0.00 C ATOM 476 O GLU B 13 3.117 -8.304 -6.050 1.00 0.00 O ATOM 477 CB GLU B 13 2.237 -6.529 -8.536 1.00 0.00 C ATOM 478 CG GLU B 13 2.893 -7.524 -9.496 1.00 0.00 C ATOM 479 CD GLU B 13 3.829 -6.778 -10.450 1.00 0.00 C ATOM 480 OE1 GLU B 13 3.843 -5.558 -10.404 1.00 0.00 O ATOM 481 OE2 GLU B 13 4.517 -7.440 -11.210 1.00 0.00 O ATOM 0 H GLU B 13 0.104 -5.660 -7.560 1.00 0.00 H new ATOM 0 HA GLU B 13 1.224 -8.285 -7.858 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.564 -5.868 -9.083 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.996 -5.899 -8.073 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.452 -8.272 -8.934 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.129 -8.056 -10.063 1.00 0.00 H new ATOM 488 N ALA B 14 2.096 -6.515 -5.270 1.00 0.00 N ATOM 489 CA ALA B 14 2.857 -6.562 -3.995 1.00 0.00 C ATOM 490 C ALA B 14 2.100 -7.445 -3.003 1.00 0.00 C ATOM 491 O ALA B 14 2.660 -7.945 -2.048 1.00 0.00 O ATOM 492 CB ALA B 14 2.993 -5.148 -3.426 1.00 0.00 C ATOM 0 H ALA B 14 1.426 -5.749 -5.346 1.00 0.00 H new ATOM 0 HA ALA B 14 3.852 -6.971 -4.171 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.552 -5.184 -2.491 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.522 -4.518 -4.140 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.002 -4.733 -3.241 1.00 0.00 H new ATOM 498 N LEU B 15 0.831 -7.654 -3.232 1.00 0.00 N ATOM 499 CA LEU B 15 0.042 -8.519 -2.312 1.00 0.00 C ATOM 500 C LEU B 15 0.053 -9.936 -2.866 1.00 0.00 C ATOM 501 O LEU B 15 0.087 -10.912 -2.139 1.00 0.00 O ATOM 502 CB LEU B 15 -1.398 -8.009 -2.238 1.00 0.00 C ATOM 503 CG LEU B 15 -1.560 -7.105 -1.017 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.867 -6.321 -1.132 1.00 0.00 C ATOM 505 CD2 LEU B 15 -1.592 -7.962 0.249 1.00 0.00 C ATOM 0 H LEU B 15 0.308 -7.263 -4.016 1.00 0.00 H new ATOM 0 HA LEU B 15 0.475 -8.501 -1.312 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.647 -7.459 -3.146 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -2.089 -8.849 -2.175 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.722 -6.410 -0.966 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.982 -5.676 -0.261 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.847 -5.711 -2.035 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.705 -7.016 -1.182 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.708 -7.318 1.121 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.430 -8.657 0.197 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.661 -8.523 0.333 1.00 0.00 H new ATOM 517 N TYR B 16 0.038 -10.039 -4.161 1.00 0.00 N ATOM 518 CA TYR B 16 0.059 -11.368 -4.820 1.00 0.00 C ATOM 519 C TYR B 16 1.498 -11.894 -4.816 1.00 0.00 C ATOM 520 O TYR B 16 1.745 -13.061 -5.043 1.00 0.00 O ATOM 521 CB TYR B 16 -0.461 -11.195 -6.261 1.00 0.00 C ATOM 522 CG TYR B 16 0.269 -12.113 -7.220 1.00 0.00 C ATOM 523 CD1 TYR B 16 -0.066 -13.471 -7.288 1.00 0.00 C ATOM 524 CD2 TYR B 16 1.284 -11.600 -8.040 1.00 0.00 C ATOM 525 CE1 TYR B 16 0.613 -14.316 -8.177 1.00 0.00 C ATOM 526 CE2 TYR B 16 1.962 -12.444 -8.928 1.00 0.00 C ATOM 527 CZ TYR B 16 1.627 -13.802 -8.995 1.00 0.00 C ATOM 528 OH TYR B 16 2.297 -14.634 -9.869 1.00 0.00 O ATOM 0 H TYR B 16 0.012 -9.245 -4.801 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.574 -12.084 -4.295 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.530 -11.407 -6.293 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -0.332 -10.159 -6.575 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -0.847 -13.867 -6.656 1.00 0.00 H new ATOM 0 HD2 TYR B 16 1.543 -10.553 -7.987 1.00 0.00 H new ATOM 0 HE1 TYR B 16 0.354 -15.363 -8.231 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.743 -12.048 -9.561 1.00 0.00 H new ATOM 0 HH TYR B 16 2.968 -14.118 -10.362 1.00 0.00 H new ATOM 538 N LEU B 17 2.450 -11.035 -4.564 1.00 0.00 N ATOM 539 CA LEU B 17 3.871 -11.482 -4.553 1.00 0.00 C ATOM 540 C LEU B 17 4.336 -11.693 -3.115 1.00 0.00 C ATOM 541 O LEU B 17 5.245 -12.455 -2.852 1.00 0.00 O ATOM 542 CB LEU B 17 4.743 -10.421 -5.226 1.00 0.00 C ATOM 543 CG LEU B 17 6.194 -10.904 -5.264 1.00 0.00 C ATOM 544 CD1 LEU B 17 6.502 -11.490 -6.643 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.131 -9.726 -4.992 1.00 0.00 C ATOM 0 H LEU B 17 2.304 -10.045 -4.366 1.00 0.00 H new ATOM 0 HA LEU B 17 3.958 -12.422 -5.097 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.386 -10.229 -6.238 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.676 -9.480 -4.680 1.00 0.00 H new ATOM 0 HG LEU B 17 6.341 -11.670 -4.502 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.536 -11.834 -6.670 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.835 -12.330 -6.839 1.00 0.00 H new ATOM 0 HD13 LEU B 17 6.355 -10.724 -7.405 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.165 -10.070 -5.019 1.00 0.00 H new ATOM 0 HD22 LEU B 17 6.983 -8.960 -5.753 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.913 -9.307 -4.009 1.00 0.00 H new ATOM 557 N VAL B 18 3.718 -11.032 -2.180 1.00 0.00 N ATOM 558 CA VAL B 18 4.126 -11.208 -0.759 1.00 0.00 C ATOM 559 C VAL B 18 3.553 -12.506 -0.238 1.00 0.00 C ATOM 560 O VAL B 18 4.263 -13.393 0.193 1.00 0.00 O ATOM 561 CB VAL B 18 3.580 -10.063 0.092 1.00 0.00 C ATOM 562 CG1 VAL B 18 3.673 -10.421 1.580 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.410 -8.824 -0.163 1.00 0.00 C ATOM 0 H VAL B 18 2.950 -10.379 -2.336 1.00 0.00 H new ATOM 0 HA VAL B 18 5.214 -11.218 -0.702 1.00 0.00 H new ATOM 0 HB VAL B 18 2.537 -9.886 -0.172 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.281 -9.598 2.177 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.089 -11.321 1.775 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.715 -10.599 1.847 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.028 -8.000 0.440 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.448 -9.020 0.106 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.352 -8.558 -1.219 1.00 0.00 H new ATOM 573 N CYS B 19 2.266 -12.610 -0.251 1.00 0.00 N ATOM 574 CA CYS B 19 1.637 -13.838 0.270 1.00 0.00 C ATOM 575 C CYS B 19 1.105 -14.683 -0.889 1.00 0.00 C ATOM 576 O CYS B 19 0.133 -15.398 -0.747 1.00 0.00 O ATOM 577 CB CYS B 19 0.479 -13.495 1.216 1.00 0.00 C ATOM 578 SG CYS B 19 0.693 -11.833 1.905 1.00 0.00 S ATOM 0 H CYS B 19 1.622 -11.899 -0.599 1.00 0.00 H new ATOM 0 HA CYS B 19 2.391 -14.400 0.821 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -0.467 -13.553 0.678 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.432 -14.226 2.023 1.00 0.00 H new ATOM 583 N GLY B 20 1.721 -14.601 -2.034 1.00 0.00 N ATOM 584 CA GLY B 20 1.234 -15.394 -3.202 1.00 0.00 C ATOM 585 C GLY B 20 1.427 -16.892 -2.941 1.00 0.00 C ATOM 586 O GLY B 20 2.082 -17.581 -3.698 1.00 0.00 O ATOM 0 H GLY B 20 2.540 -14.021 -2.214 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.180 -15.181 -3.381 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.776 -15.101 -4.101 1.00 0.00 H new ATOM 590 N GLU B 21 0.853 -17.403 -1.882 1.00 0.00 N ATOM 591 CA GLU B 21 0.995 -18.856 -1.576 1.00 0.00 C ATOM 592 C GLU B 21 0.328 -19.160 -0.233 1.00 0.00 C ATOM 593 O GLU B 21 -0.251 -20.211 -0.041 1.00 0.00 O ATOM 594 CB GLU B 21 2.479 -19.230 -1.500 1.00 0.00 C ATOM 595 CG GLU B 21 2.615 -20.742 -1.303 1.00 0.00 C ATOM 596 CD GLU B 21 3.059 -21.391 -2.615 1.00 0.00 C ATOM 597 OE1 GLU B 21 2.220 -21.557 -3.485 1.00 0.00 O ATOM 598 OE2 GLU B 21 4.232 -21.710 -2.729 1.00 0.00 O ATOM 0 H GLU B 21 0.291 -16.874 -1.215 1.00 0.00 H new ATOM 0 HA GLU B 21 0.517 -19.437 -2.365 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.989 -18.924 -2.413 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.957 -18.701 -0.676 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.340 -20.953 -0.517 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.663 -21.164 -0.980 1.00 0.00 H new ATOM 605 N ARG B 22 0.401 -18.249 0.698 1.00 0.00 N ATOM 606 CA ARG B 22 -0.235 -18.491 2.024 1.00 0.00 C ATOM 607 C ARG B 22 -1.753 -18.372 1.882 1.00 0.00 C ATOM 608 O ARG B 22 -2.491 -19.260 2.259 1.00 0.00 O ATOM 609 CB ARG B 22 0.271 -17.459 3.035 1.00 0.00 C ATOM 610 CG ARG B 22 0.914 -18.183 4.222 1.00 0.00 C ATOM 611 CD ARG B 22 2.301 -18.688 3.823 1.00 0.00 C ATOM 612 NE ARG B 22 3.270 -18.404 4.919 1.00 0.00 N ATOM 613 CZ ARG B 22 4.372 -17.753 4.665 1.00 0.00 C ATOM 614 NH1 ARG B 22 4.976 -17.920 3.520 1.00 0.00 N ATOM 615 NH2 ARG B 22 4.871 -16.937 5.553 1.00 0.00 N ATOM 0 H ARG B 22 0.872 -17.350 0.599 1.00 0.00 H new ATOM 0 HA ARG B 22 0.022 -19.490 2.376 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.996 -16.796 2.563 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.554 -16.835 3.379 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.993 -17.508 5.074 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.287 -19.018 4.534 1.00 0.00 H new ATOM 0 HD2 ARG B 22 2.266 -19.759 3.623 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.625 -18.203 2.902 1.00 0.00 H new ATOM 0 HE ARG B 22 3.072 -18.719 5.869 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.586 -18.558 2.826 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.838 -17.412 3.319 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.399 -16.807 6.448 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.733 -16.429 5.352 1.00 0.00 H new ATOM 629 N GLY B 23 -2.227 -17.285 1.335 1.00 0.00 N ATOM 630 CA GLY B 23 -3.698 -17.122 1.165 1.00 0.00 C ATOM 631 C GLY B 23 -4.074 -15.635 1.217 1.00 0.00 C ATOM 632 O GLY B 23 -4.929 -15.228 1.979 1.00 0.00 O ATOM 0 H GLY B 23 -1.661 -16.506 1.000 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -4.012 -17.551 0.213 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.225 -17.666 1.949 1.00 0.00 H new ATOM 636 N PHE B 24 -3.449 -14.826 0.405 1.00 0.00 N ATOM 637 CA PHE B 24 -3.776 -13.370 0.392 1.00 0.00 C ATOM 638 C PHE B 24 -5.196 -13.193 -0.173 1.00 0.00 C ATOM 639 O PHE B 24 -5.629 -13.947 -1.021 1.00 0.00 O ATOM 640 CB PHE B 24 -2.722 -12.647 -0.472 1.00 0.00 C ATOM 641 CG PHE B 24 -3.346 -11.569 -1.331 1.00 0.00 C ATOM 642 CD1 PHE B 24 -3.760 -10.359 -0.758 1.00 0.00 C ATOM 643 CD2 PHE B 24 -3.495 -11.778 -2.708 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.325 -9.361 -1.562 1.00 0.00 C ATOM 645 CE2 PHE B 24 -4.060 -10.782 -3.512 1.00 0.00 C ATOM 646 CZ PHE B 24 -4.475 -9.572 -2.939 1.00 0.00 C ATOM 0 H PHE B 24 -2.723 -15.111 -0.253 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.753 -12.942 1.394 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.964 -12.204 0.174 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -2.215 -13.372 -1.109 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -3.643 -10.196 0.303 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.173 -12.709 -3.150 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.645 -8.429 -1.121 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.176 -10.945 -4.573 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.910 -8.802 -3.559 1.00 0.00 H new ATOM 656 N PHE B 25 -5.933 -12.222 0.303 1.00 0.00 N ATOM 657 CA PHE B 25 -7.325 -12.034 -0.203 1.00 0.00 C ATOM 658 C PHE B 25 -7.490 -10.637 -0.825 1.00 0.00 C ATOM 659 O PHE B 25 -6.680 -9.756 -0.625 1.00 0.00 O ATOM 660 CB PHE B 25 -8.315 -12.232 0.965 1.00 0.00 C ATOM 661 CG PHE B 25 -8.741 -10.900 1.547 1.00 0.00 C ATOM 662 CD1 PHE B 25 -7.776 -9.992 2.003 1.00 0.00 C ATOM 663 CD2 PHE B 25 -10.101 -10.574 1.624 1.00 0.00 C ATOM 664 CE1 PHE B 25 -8.172 -8.759 2.538 1.00 0.00 C ATOM 665 CE2 PHE B 25 -10.498 -9.340 2.156 1.00 0.00 C ATOM 666 CZ PHE B 25 -9.533 -8.432 2.613 1.00 0.00 C ATOM 0 H PHE B 25 -5.633 -11.556 1.015 1.00 0.00 H new ATOM 0 HA PHE B 25 -7.532 -12.770 -0.980 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.192 -12.777 0.615 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.850 -12.840 1.741 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.727 -10.243 1.942 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.844 -11.274 1.273 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.429 -8.061 2.893 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.547 -9.089 2.214 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.838 -7.480 3.023 1.00 0.00 H new