USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 287 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 8 THR OG1 : rot -7:sc= 0.144 USER MOD Set 1.2: A 9 SER OG : rot 22:sc= -2.09! USER MOD Single : A 5 GLN : amide:sc= -0.364 K(o=-0.36,f=-3.4!) 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=-0.056) 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= 0.139 X(o=0.14,f=-0.19) USER MOD Single : B 5 HIS : no HD1:sc= -0.0196 X(o=-0.02,f=0) USER MOD Single : B 9 SER OG : rot 61:sc= 1 USER MOD Single : B 26 TYR OH : rot -30:sc= -0.256 USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -0.113 5.115 3.970 1.00 0.00 N ATOM 30 CA GLY A 3 0.716 6.136 3.267 1.00 0.00 C ATOM 31 C GLY A 3 2.120 5.573 3.044 1.00 0.00 C ATOM 32 O GLY A 3 2.483 4.556 3.599 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.260 6.398 2.312 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.767 7.051 3.858 1.00 0.00 H new ATOM 36 N GLU A 4 2.918 6.220 2.238 1.00 0.00 N ATOM 37 CA GLU A 4 4.294 5.702 1.992 1.00 0.00 C ATOM 38 C GLU A 4 5.120 5.793 3.275 1.00 0.00 C ATOM 39 O GLU A 4 6.225 5.295 3.347 1.00 0.00 O ATOM 40 CB GLU A 4 4.972 6.524 0.894 1.00 0.00 C ATOM 41 CG GLU A 4 4.136 6.457 -0.383 1.00 0.00 C ATOM 42 CD GLU A 4 3.793 7.876 -0.840 1.00 0.00 C ATOM 43 OE1 GLU A 4 4.704 8.681 -0.941 1.00 0.00 O ATOM 44 OE2 GLU A 4 2.625 8.134 -1.079 1.00 0.00 O ATOM 0 H GLU A 4 2.679 7.079 1.742 1.00 0.00 H new ATOM 0 HA GLU A 4 4.227 4.661 1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.082 7.560 1.216 1.00 0.00 H new ATOM 0 HB3 GLU A 4 5.975 6.141 0.705 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.687 5.934 -1.165 1.00 0.00 H new ATOM 0 HG3 GLU A 4 3.223 5.890 -0.204 1.00 0.00 H new ATOM 51 N GLN A 5 4.593 6.423 4.288 1.00 0.00 N ATOM 52 CA GLN A 5 5.347 6.543 5.569 1.00 0.00 C ATOM 53 C GLN A 5 6.016 5.206 5.890 1.00 0.00 C ATOM 54 O GLN A 5 7.132 5.158 6.369 1.00 0.00 O ATOM 55 CB GLN A 5 4.382 6.916 6.696 1.00 0.00 C ATOM 56 CG GLN A 5 4.893 8.168 7.409 1.00 0.00 C ATOM 57 CD GLN A 5 4.137 9.393 6.891 1.00 0.00 C ATOM 58 OE1 GLN A 5 3.226 9.269 6.098 1.00 0.00 O ATOM 59 NE2 GLN A 5 4.481 10.581 7.308 1.00 0.00 N ATOM 0 H GLN A 5 3.672 6.861 4.285 1.00 0.00 H new ATOM 0 HA GLN A 5 6.108 7.317 5.474 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.386 7.095 6.292 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.295 6.091 7.403 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.753 8.069 8.485 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.963 8.287 7.236 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.246 10.686 7.974 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.985 11.405 6.968 1.00 0.00 H new ATOM 68 N CYS A 6 5.346 4.120 5.624 1.00 0.00 N ATOM 69 CA CYS A 6 5.948 2.788 5.908 1.00 0.00 C ATOM 70 C CYS A 6 7.363 2.741 5.327 1.00 0.00 C ATOM 71 O CYS A 6 7.560 2.423 4.170 1.00 0.00 O ATOM 72 CB CYS A 6 5.094 1.695 5.260 1.00 0.00 C ATOM 73 SG CYS A 6 5.729 0.072 5.743 1.00 0.00 S ATOM 0 H CYS A 6 4.409 4.097 5.223 1.00 0.00 H new ATOM 0 HA CYS A 6 5.989 2.626 6.985 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.054 1.798 5.571 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.114 1.798 4.175 1.00 0.00 H new ATOM 78 N CYS A 7 8.353 3.061 6.117 1.00 0.00 N ATOM 79 CA CYS A 7 9.752 3.040 5.603 1.00 0.00 C ATOM 80 C CYS A 7 10.642 2.243 6.560 1.00 0.00 C ATOM 81 O CYS A 7 10.232 1.871 7.642 1.00 0.00 O ATOM 82 CB CYS A 7 10.277 4.473 5.495 1.00 0.00 C ATOM 83 SG CYS A 7 11.367 4.611 4.056 1.00 0.00 S ATOM 0 H CYS A 7 8.253 3.335 7.094 1.00 0.00 H new ATOM 0 HA CYS A 7 9.767 2.570 4.620 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.444 5.170 5.402 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.819 4.742 6.402 1.00 0.00 H new ATOM 88 N THR A 8 11.860 1.982 6.171 1.00 0.00 N ATOM 89 CA THR A 8 12.781 1.213 7.057 1.00 0.00 C ATOM 90 C THR A 8 12.067 -0.034 7.584 1.00 0.00 C ATOM 91 O THR A 8 12.162 -0.366 8.748 1.00 0.00 O ATOM 92 CB THR A 8 13.207 2.093 8.234 1.00 0.00 C ATOM 93 OG1 THR A 8 12.126 2.213 9.149 1.00 0.00 O ATOM 94 CG2 THR A 8 13.600 3.479 7.721 1.00 0.00 C ATOM 0 H THR A 8 12.258 2.268 5.277 1.00 0.00 H new ATOM 0 HA THR A 8 13.661 0.911 6.489 1.00 0.00 H new ATOM 0 HB THR A 8 14.061 1.639 8.737 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.322 1.808 8.761 1.00 0.00 H new ATOM 0 HG21 THR A 8 13.903 4.105 8.560 1.00 0.00 H new ATOM 0 HG22 THR A 8 14.429 3.386 7.020 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.748 3.935 7.217 1.00 0.00 H new ATOM 102 N SER A 9 11.358 -0.730 6.737 1.00 0.00 N ATOM 103 CA SER A 9 10.644 -1.955 7.195 1.00 0.00 C ATOM 104 C SER A 9 9.588 -2.351 6.162 1.00 0.00 C ATOM 105 O SER A 9 9.354 -1.651 5.197 1.00 0.00 O ATOM 106 CB SER A 9 9.962 -1.675 8.534 1.00 0.00 C ATOM 107 OG SER A 9 9.739 -0.277 8.664 1.00 0.00 O ATOM 0 H SER A 9 11.243 -0.503 5.749 1.00 0.00 H new ATOM 0 HA SER A 9 11.360 -2.768 7.311 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.016 -2.213 8.593 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.584 -2.034 9.354 1.00 0.00 H new ATOM 0 HG SER A 9 9.729 0.137 7.776 1.00 0.00 H new ATOM 113 N ILE A 10 8.947 -3.471 6.358 1.00 0.00 N ATOM 114 CA ILE A 10 7.905 -3.915 5.392 1.00 0.00 C ATOM 115 C ILE A 10 6.569 -4.068 6.122 1.00 0.00 C ATOM 116 O ILE A 10 6.358 -5.009 6.861 1.00 0.00 O ATOM 117 CB ILE A 10 8.313 -5.259 4.786 1.00 0.00 C ATOM 118 CG1 ILE A 10 9.741 -5.155 4.243 1.00 0.00 C ATOM 119 CG2 ILE A 10 7.360 -5.620 3.647 1.00 0.00 C ATOM 120 CD1 ILE A 10 10.070 -6.404 3.425 1.00 0.00 C ATOM 0 H ILE A 10 9.101 -4.098 7.147 1.00 0.00 H new ATOM 0 HA ILE A 10 7.803 -3.175 4.598 1.00 0.00 H new ATOM 0 HB ILE A 10 8.267 -6.033 5.552 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.841 -4.265 3.622 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.447 -5.051 5.066 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.653 -6.578 3.217 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.343 -5.691 4.032 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.403 -4.849 2.878 1.00 0.00 H new ATOM 0 HD11 ILE A 10 11.087 -6.329 3.039 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.987 -7.287 4.059 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.371 -6.488 2.593 1.00 0.00 H new ATOM 132 N CYS A 11 5.667 -3.147 5.924 1.00 0.00 N ATOM 133 CA CYS A 11 4.347 -3.236 6.609 1.00 0.00 C ATOM 134 C CYS A 11 3.558 -4.420 6.045 1.00 0.00 C ATOM 135 O CYS A 11 3.149 -4.416 4.901 1.00 0.00 O ATOM 136 CB CYS A 11 3.563 -1.942 6.377 1.00 0.00 C ATOM 137 SG CYS A 11 4.436 -0.563 7.159 1.00 0.00 S ATOM 0 H CYS A 11 5.787 -2.336 5.317 1.00 0.00 H new ATOM 0 HA CYS A 11 4.502 -3.380 7.678 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.452 -1.758 5.308 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.559 -2.033 6.791 1.00 0.00 H new ATOM 142 N SER A 12 3.342 -5.433 6.838 1.00 0.00 N ATOM 143 CA SER A 12 2.581 -6.615 6.345 1.00 0.00 C ATOM 144 C SER A 12 1.346 -6.142 5.576 1.00 0.00 C ATOM 145 O SER A 12 0.822 -5.073 5.818 1.00 0.00 O ATOM 146 CB SER A 12 2.144 -7.472 7.532 1.00 0.00 C ATOM 147 OG SER A 12 2.700 -8.774 7.400 1.00 0.00 O ATOM 0 H SER A 12 3.659 -5.493 7.805 1.00 0.00 H new ATOM 0 HA SER A 12 3.216 -7.206 5.685 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.474 -7.016 8.466 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.056 -7.531 7.572 1.00 0.00 H new ATOM 0 HG SER A 12 2.423 -9.327 8.161 1.00 0.00 H new ATOM 153 N LEU A 13 0.876 -6.933 4.650 1.00 0.00 N ATOM 154 CA LEU A 13 -0.325 -6.532 3.865 1.00 0.00 C ATOM 155 C LEU A 13 -1.589 -6.851 4.666 1.00 0.00 C ATOM 156 O LEU A 13 -2.494 -6.046 4.764 1.00 0.00 O ATOM 157 CB LEU A 13 -0.353 -7.311 2.549 1.00 0.00 C ATOM 158 CG LEU A 13 0.675 -6.719 1.586 1.00 0.00 C ATOM 159 CD1 LEU A 13 0.279 -5.284 1.236 1.00 0.00 C ATOM 160 CD2 LEU A 13 2.049 -6.718 2.255 1.00 0.00 C ATOM 0 H LEU A 13 1.272 -7.840 4.403 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.284 -5.462 3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.133 -8.363 2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.349 -7.266 2.108 1.00 0.00 H new ATOM 0 HG LEU A 13 0.710 -7.317 0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.012 -4.861 0.549 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.704 -5.283 0.764 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.246 -4.684 2.145 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.786 -6.296 1.572 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.011 -6.117 3.163 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.331 -7.740 2.508 1.00 0.00 H new ATOM 172 N TYR A 14 -1.657 -8.026 5.231 1.00 0.00 N ATOM 173 CA TYR A 14 -2.858 -8.419 6.027 1.00 0.00 C ATOM 174 C TYR A 14 -3.352 -7.230 6.853 1.00 0.00 C ATOM 175 O TYR A 14 -4.538 -7.034 7.026 1.00 0.00 O ATOM 176 CB TYR A 14 -2.495 -9.573 6.958 1.00 0.00 C ATOM 177 CG TYR A 14 -2.514 -10.866 6.180 1.00 0.00 C ATOM 178 CD1 TYR A 14 -3.715 -11.562 6.012 1.00 0.00 C ATOM 179 CD2 TYR A 14 -1.331 -11.367 5.625 1.00 0.00 C ATOM 180 CE1 TYR A 14 -3.735 -12.758 5.288 1.00 0.00 C ATOM 181 CE2 TYR A 14 -1.350 -12.563 4.900 1.00 0.00 C ATOM 182 CZ TYR A 14 -2.553 -13.260 4.731 1.00 0.00 C ATOM 183 OH TYR A 14 -2.573 -14.440 4.016 1.00 0.00 O ATOM 0 H TYR A 14 -0.927 -8.736 5.176 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.650 -8.732 5.347 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.508 -9.410 7.390 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.202 -9.623 7.786 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.627 -11.176 6.442 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -0.403 -10.830 5.757 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.663 -13.295 5.158 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -0.437 -12.949 4.471 1.00 0.00 H new ATOM 0 HH TYR A 14 -1.669 -14.645 3.698 1.00 0.00 H new ATOM 193 N GLN A 15 -2.459 -6.432 7.366 1.00 0.00 N ATOM 194 CA GLN A 15 -2.883 -5.263 8.170 1.00 0.00 C ATOM 195 C GLN A 15 -3.527 -4.225 7.247 1.00 0.00 C ATOM 196 O GLN A 15 -4.586 -3.700 7.527 1.00 0.00 O ATOM 197 CB GLN A 15 -1.651 -4.667 8.843 1.00 0.00 C ATOM 198 CG GLN A 15 -1.516 -5.243 10.251 1.00 0.00 C ATOM 199 CD GLN A 15 -1.189 -4.119 11.236 1.00 0.00 C ATOM 200 OE1 GLN A 15 -1.986 -3.226 11.442 1.00 0.00 O ATOM 201 NE2 GLN A 15 -0.042 -4.126 11.857 1.00 0.00 N ATOM 0 H GLN A 15 -1.451 -6.543 7.260 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.607 -5.563 8.927 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.759 -4.892 8.259 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.737 -3.581 8.889 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.442 -5.738 10.543 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.731 -5.999 10.272 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.627 -4.876 11.684 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.186 -3.381 12.516 1.00 0.00 H new ATOM 210 N LEU A 16 -2.891 -3.931 6.146 1.00 0.00 N ATOM 211 CA LEU A 16 -3.453 -2.932 5.191 1.00 0.00 C ATOM 212 C LEU A 16 -4.767 -3.458 4.608 1.00 0.00 C ATOM 213 O LEU A 16 -5.528 -2.722 4.013 1.00 0.00 O ATOM 214 CB LEU A 16 -2.456 -2.709 4.050 1.00 0.00 C ATOM 215 CG LEU A 16 -1.598 -1.471 4.331 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.177 -1.448 5.803 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.347 -1.518 3.449 1.00 0.00 C ATOM 0 H LEU A 16 -2.001 -4.342 5.865 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.636 -1.994 5.716 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.817 -3.585 3.939 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.991 -2.583 3.109 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.177 -0.574 4.111 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.568 -0.565 5.993 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.065 -1.419 6.435 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.599 -2.344 6.030 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.269 -0.640 3.644 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.224 -2.419 3.675 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.642 -1.529 2.400 1.00 0.00 H new ATOM 229 N GLU A 17 -5.035 -4.728 4.760 1.00 0.00 N ATOM 230 CA GLU A 17 -6.294 -5.298 4.201 1.00 0.00 C ATOM 231 C GLU A 17 -7.505 -4.642 4.866 1.00 0.00 C ATOM 232 O GLU A 17 -8.578 -4.581 4.301 1.00 0.00 O ATOM 233 CB GLU A 17 -6.328 -6.801 4.449 1.00 0.00 C ATOM 234 CG GLU A 17 -5.781 -7.527 3.219 1.00 0.00 C ATOM 235 CD GLU A 17 -5.944 -9.037 3.399 1.00 0.00 C ATOM 236 OE1 GLU A 17 -6.931 -9.441 3.990 1.00 0.00 O ATOM 237 OE2 GLU A 17 -5.079 -9.764 2.937 1.00 0.00 O ATOM 0 H GLU A 17 -4.436 -5.395 5.247 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.328 -5.105 3.129 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.733 -7.050 5.328 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.349 -7.125 4.653 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.311 -7.198 2.325 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.729 -7.279 3.076 1.00 0.00 H new ATOM 244 N ASN A 18 -7.342 -4.151 6.063 1.00 0.00 N ATOM 245 CA ASN A 18 -8.485 -3.497 6.760 1.00 0.00 C ATOM 246 C ASN A 18 -8.905 -2.244 5.990 1.00 0.00 C ATOM 247 O ASN A 18 -10.032 -1.800 6.070 1.00 0.00 O ATOM 248 CB ASN A 18 -8.057 -3.101 8.168 1.00 0.00 C ATOM 249 CG ASN A 18 -8.998 -3.741 9.189 1.00 0.00 C ATOM 250 OD1 ASN A 18 -8.621 -4.660 9.887 1.00 0.00 O ATOM 251 ND2 ASN A 18 -10.217 -3.288 9.307 1.00 0.00 N ATOM 0 H ASN A 18 -6.468 -4.174 6.588 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.324 -4.191 6.811 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.032 -3.423 8.351 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.074 -2.016 8.273 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.853 -3.706 9.986 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.533 -2.516 8.720 1.00 0.00 H new ATOM 258 N TYR A 19 -7.997 -1.662 5.255 1.00 0.00 N ATOM 259 CA TYR A 19 -8.329 -0.428 4.490 1.00 0.00 C ATOM 260 C TYR A 19 -9.169 -0.776 3.258 1.00 0.00 C ATOM 261 O TYR A 19 -9.772 0.086 2.649 1.00 0.00 O ATOM 262 CB TYR A 19 -7.034 0.256 4.052 1.00 0.00 C ATOM 263 CG TYR A 19 -6.292 0.736 5.275 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.926 1.592 6.183 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.973 0.324 5.505 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.243 2.038 7.318 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.291 0.769 6.641 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.924 1.627 7.548 1.00 0.00 C ATOM 269 OH TYR A 19 -4.250 2.068 8.668 1.00 0.00 O ATOM 0 H TYR A 19 -7.037 -1.990 5.152 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.904 0.243 5.127 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.415 -0.439 3.485 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.256 1.095 3.393 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.944 1.908 6.007 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.483 -0.337 4.805 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.732 2.699 8.018 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.275 0.451 6.819 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.347 1.688 8.677 1.00 0.00 H new ATOM 279 N CYS A 20 -9.219 -2.025 2.881 1.00 0.00 N ATOM 280 CA CYS A 20 -10.028 -2.404 1.688 1.00 0.00 C ATOM 281 C CYS A 20 -11.390 -1.706 1.779 1.00 0.00 C ATOM 282 O CYS A 20 -11.773 -1.197 2.814 1.00 0.00 O ATOM 283 CB CYS A 20 -10.175 -3.943 1.637 1.00 0.00 C ATOM 284 SG CYS A 20 -11.846 -4.453 1.126 1.00 0.00 S ATOM 0 H CYS A 20 -8.737 -2.795 3.345 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.538 -2.086 0.768 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.442 -4.354 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.953 -4.361 2.619 1.00 0.00 H new ATOM 289 N ASN A 21 -12.117 -1.678 0.700 1.00 0.00 N ATOM 290 CA ASN A 21 -13.451 -1.014 0.712 1.00 0.00 C ATOM 291 C ASN A 21 -14.449 -1.880 1.483 1.00 0.00 C ATOM 292 O ASN A 21 -15.136 -2.663 0.848 1.00 0.00 O ATOM 293 CB ASN A 21 -13.940 -0.826 -0.726 1.00 0.00 C ATOM 294 CG ASN A 21 -13.892 0.657 -1.092 1.00 0.00 C ATOM 295 OD1 ASN A 21 -14.489 1.480 -0.427 1.00 0.00 O ATOM 296 ND2 ASN A 21 -13.200 1.033 -2.130 1.00 0.00 N ATOM 0 H ASN A 21 -11.845 -2.087 -0.194 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.367 -0.042 1.197 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.317 -1.401 -1.411 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.957 -1.204 -0.828 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.159 2.020 -2.385 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.699 0.341 -2.687 1.00 0.00 H new ATOM 368 N HIS B 5 9.716 -2.572 -0.311 1.00 0.00 N ATOM 369 CA HIS B 5 9.633 -1.442 0.656 1.00 0.00 C ATOM 370 C HIS B 5 8.560 -0.454 0.196 1.00 0.00 C ATOM 371 O HIS B 5 8.208 -0.402 -0.965 1.00 0.00 O ATOM 372 CB HIS B 5 10.985 -0.729 0.724 1.00 0.00 C ATOM 373 CG HIS B 5 11.821 -1.342 1.814 1.00 0.00 C ATOM 374 ND1 HIS B 5 12.729 -0.601 2.553 1.00 0.00 N ATOM 375 CD2 HIS B 5 11.897 -2.622 2.302 1.00 0.00 C ATOM 376 CE1 HIS B 5 13.308 -1.433 3.437 1.00 0.00 C ATOM 377 NE2 HIS B 5 12.837 -2.678 3.327 1.00 0.00 N ATOM 0 HA HIS B 5 9.374 -1.827 1.642 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.500 -0.811 -0.233 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.838 0.334 0.917 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.316 -3.459 1.945 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.062 -1.131 4.149 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.108 -3.494 3.876 1.00 0.00 H new ATOM 385 N LEU B 6 8.040 0.329 1.099 1.00 0.00 N ATOM 386 CA LEU B 6 6.990 1.315 0.718 1.00 0.00 C ATOM 387 C LEU B 6 7.471 2.724 1.070 1.00 0.00 C ATOM 388 O LEU B 6 7.048 3.310 2.047 1.00 0.00 O ATOM 389 CB LEU B 6 5.698 1.003 1.478 1.00 0.00 C ATOM 390 CG LEU B 6 5.311 -0.464 1.261 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.441 -0.819 -0.222 1.00 0.00 C ATOM 392 CD2 LEU B 6 6.236 -1.362 2.084 1.00 0.00 C ATOM 0 H LEU B 6 8.297 0.329 2.086 1.00 0.00 H new ATOM 0 HA LEU B 6 6.799 1.255 -0.353 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.834 1.200 2.541 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.896 1.655 1.133 1.00 0.00 H new ATOM 0 HG LEU B 6 4.279 -0.615 1.578 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.165 -1.863 -0.372 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.780 -0.181 -0.808 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.471 -0.666 -0.544 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.961 -2.406 1.930 1.00 0.00 H new ATOM 0 HD22 LEU B 6 7.268 -1.208 1.768 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.139 -1.113 3.141 1.00 0.00 H new ATOM 404 N CYS B 7 8.355 3.270 0.281 1.00 0.00 N ATOM 405 CA CYS B 7 8.872 4.638 0.566 1.00 0.00 C ATOM 406 C CYS B 7 9.016 5.408 -0.748 1.00 0.00 C ATOM 407 O CYS B 7 10.100 5.797 -1.135 1.00 0.00 O ATOM 408 CB CYS B 7 10.236 4.536 1.250 1.00 0.00 C ATOM 409 SG CYS B 7 10.269 5.625 2.696 1.00 0.00 S ATOM 0 H CYS B 7 8.743 2.826 -0.551 1.00 0.00 H new ATOM 0 HA CYS B 7 8.177 5.162 1.222 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.427 3.506 1.552 1.00 0.00 H new ATOM 0 HB3 CYS B 7 11.026 4.815 0.553 1.00 0.00 H new ATOM 414 N GLY B 8 7.931 5.627 -1.438 1.00 0.00 N ATOM 415 CA GLY B 8 8.003 6.367 -2.727 1.00 0.00 C ATOM 416 C GLY B 8 6.893 5.874 -3.656 1.00 0.00 C ATOM 417 O GLY B 8 7.136 5.143 -4.596 1.00 0.00 O ATOM 0 H GLY B 8 6.996 5.324 -1.163 1.00 0.00 H new ATOM 0 HA2 GLY B 8 7.897 7.438 -2.551 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.977 6.215 -3.193 1.00 0.00 H new ATOM 421 N SER B 9 5.674 6.265 -3.399 1.00 0.00 N ATOM 422 CA SER B 9 4.549 5.815 -4.266 1.00 0.00 C ATOM 423 C SER B 9 4.640 4.300 -4.467 1.00 0.00 C ATOM 424 O SER B 9 4.251 3.775 -5.491 1.00 0.00 O ATOM 425 CB SER B 9 4.633 6.523 -5.622 1.00 0.00 C ATOM 426 OG SER B 9 5.134 5.621 -6.600 1.00 0.00 O ATOM 0 H SER B 9 5.409 6.876 -2.626 1.00 0.00 H new ATOM 0 HA SER B 9 3.599 6.061 -3.791 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.648 6.884 -5.917 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.284 7.394 -5.549 1.00 0.00 H new ATOM 0 HG SER B 9 4.526 4.857 -6.683 1.00 0.00 H new ATOM 432 N GLU B 10 5.155 3.595 -3.498 1.00 0.00 N ATOM 433 CA GLU B 10 5.275 2.117 -3.636 1.00 0.00 C ATOM 434 C GLU B 10 4.308 1.427 -2.672 1.00 0.00 C ATOM 435 O GLU B 10 4.241 0.216 -2.612 1.00 0.00 O ATOM 436 CB GLU B 10 6.708 1.692 -3.312 1.00 0.00 C ATOM 437 CG GLU B 10 7.626 2.066 -4.476 1.00 0.00 C ATOM 438 CD GLU B 10 7.423 1.079 -5.627 1.00 0.00 C ATOM 439 OE1 GLU B 10 6.941 -0.012 -5.368 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.751 1.430 -6.748 1.00 0.00 O ATOM 0 H GLU B 10 5.498 3.978 -2.617 1.00 0.00 H new ATOM 0 HA GLU B 10 5.030 1.829 -4.658 1.00 0.00 H new ATOM 0 HB2 GLU B 10 7.045 2.180 -2.398 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.748 0.617 -3.134 1.00 0.00 H new ATOM 0 HG2 GLU B 10 7.410 3.080 -4.811 1.00 0.00 H new ATOM 0 HG3 GLU B 10 8.666 2.052 -4.151 1.00 0.00 H new ATOM 447 N LEU B 11 3.556 2.183 -1.916 1.00 0.00 N ATOM 448 CA LEU B 11 2.599 1.552 -0.964 1.00 0.00 C ATOM 449 C LEU B 11 1.267 1.297 -1.667 1.00 0.00 C ATOM 450 O LEU B 11 0.453 0.525 -1.206 1.00 0.00 O ATOM 451 CB LEU B 11 2.362 2.471 0.234 1.00 0.00 C ATOM 452 CG LEU B 11 1.489 1.741 1.257 1.00 0.00 C ATOM 453 CD1 LEU B 11 2.233 0.511 1.778 1.00 0.00 C ATOM 454 CD2 LEU B 11 1.175 2.674 2.427 1.00 0.00 C ATOM 0 H LEU B 11 3.563 3.203 -1.917 1.00 0.00 H new ATOM 0 HA LEU B 11 3.022 0.609 -0.617 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.313 2.755 0.685 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.875 3.391 -0.088 1.00 0.00 H new ATOM 0 HG LEU B 11 0.559 1.432 0.779 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.611 -0.009 2.507 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.455 -0.159 0.947 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.164 0.823 2.252 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.553 2.150 3.153 1.00 0.00 H new ATOM 0 HD22 LEU B 11 2.105 2.986 2.903 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.643 3.552 2.060 1.00 0.00 H new ATOM 466 N VAL B 12 1.036 1.935 -2.780 1.00 0.00 N ATOM 467 CA VAL B 12 -0.244 1.715 -3.502 1.00 0.00 C ATOM 468 C VAL B 12 -0.304 0.249 -3.948 1.00 0.00 C ATOM 469 O VAL B 12 -1.348 -0.373 -3.940 1.00 0.00 O ATOM 470 CB VAL B 12 -0.319 2.686 -4.698 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.364 1.931 -6.030 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.579 3.544 -4.567 1.00 0.00 C ATOM 0 H VAL B 12 1.677 2.597 -3.218 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.101 1.913 -2.859 1.00 0.00 H new ATOM 0 HB VAL B 12 0.575 3.310 -4.689 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.417 2.645 -6.852 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.535 1.323 -6.134 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.242 1.286 -6.053 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.639 4.233 -5.409 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.459 2.900 -4.562 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.538 4.111 -3.637 1.00 0.00 H new ATOM 482 N GLU B 13 0.816 -0.307 -4.324 1.00 0.00 N ATOM 483 CA GLU B 13 0.832 -1.733 -4.756 1.00 0.00 C ATOM 484 C GLU B 13 0.453 -2.614 -3.564 1.00 0.00 C ATOM 485 O GLU B 13 -0.374 -3.498 -3.670 1.00 0.00 O ATOM 486 CB GLU B 13 2.234 -2.105 -5.240 1.00 0.00 C ATOM 487 CG GLU B 13 2.139 -3.243 -6.260 1.00 0.00 C ATOM 488 CD GLU B 13 3.457 -4.019 -6.284 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.475 -3.431 -5.956 1.00 0.00 O ATOM 490 OE2 GLU B 13 3.427 -5.189 -6.629 1.00 0.00 O ATOM 0 H GLU B 13 1.720 0.165 -4.350 1.00 0.00 H new ATOM 0 HA GLU B 13 0.121 -1.882 -5.569 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.716 -1.238 -5.691 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.852 -2.410 -4.396 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.317 -3.910 -6.001 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.923 -2.841 -7.250 1.00 0.00 H new ATOM 497 N ALA B 14 1.046 -2.373 -2.426 1.00 0.00 N ATOM 498 CA ALA B 14 0.713 -3.187 -1.225 1.00 0.00 C ATOM 499 C ALA B 14 -0.786 -3.075 -0.952 1.00 0.00 C ATOM 500 O ALA B 14 -1.444 -4.037 -0.612 1.00 0.00 O ATOM 501 CB ALA B 14 1.492 -2.663 -0.018 1.00 0.00 C ATOM 0 H ALA B 14 1.747 -1.647 -2.277 1.00 0.00 H new ATOM 0 HA ALA B 14 0.981 -4.229 -1.399 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.247 -3.260 0.860 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.561 -2.732 -0.217 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.224 -1.622 0.164 1.00 0.00 H new ATOM 507 N LEU B 15 -1.328 -1.898 -1.103 1.00 0.00 N ATOM 508 CA LEU B 15 -2.782 -1.706 -0.860 1.00 0.00 C ATOM 509 C LEU B 15 -3.579 -2.403 -1.962 1.00 0.00 C ATOM 510 O LEU B 15 -4.705 -2.814 -1.762 1.00 0.00 O ATOM 511 CB LEU B 15 -3.100 -0.213 -0.860 1.00 0.00 C ATOM 512 CG LEU B 15 -2.726 0.382 0.493 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.312 1.843 0.313 1.00 0.00 C ATOM 514 CD2 LEU B 15 -3.937 0.304 1.424 1.00 0.00 C ATOM 0 H LEU B 15 -0.822 -1.058 -1.386 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.053 -2.135 0.105 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.548 0.288 -1.655 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.160 -0.055 -1.059 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.894 -0.176 0.923 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.045 2.267 1.281 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.454 1.898 -0.357 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.142 2.406 -0.114 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.678 0.728 2.394 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.765 0.866 0.992 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.232 -0.738 1.550 1.00 0.00 H new ATOM 526 N GLU B 16 -3.005 -2.546 -3.124 1.00 0.00 N ATOM 527 CA GLU B 16 -3.735 -3.226 -4.230 1.00 0.00 C ATOM 528 C GLU B 16 -4.072 -4.651 -3.794 1.00 0.00 C ATOM 529 O GLU B 16 -5.044 -5.235 -4.230 1.00 0.00 O ATOM 530 CB GLU B 16 -2.855 -3.262 -5.479 1.00 0.00 C ATOM 531 CG GLU B 16 -2.880 -1.891 -6.159 1.00 0.00 C ATOM 532 CD GLU B 16 -3.480 -2.028 -7.559 1.00 0.00 C ATOM 533 OE1 GLU B 16 -4.689 -2.160 -7.655 1.00 0.00 O ATOM 534 OE2 GLU B 16 -2.720 -1.998 -8.514 1.00 0.00 O ATOM 0 H GLU B 16 -2.066 -2.223 -3.355 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.652 -2.684 -4.459 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.833 -3.528 -5.209 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -3.213 -4.028 -6.167 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -3.468 -1.190 -5.567 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.870 -1.486 -6.222 1.00 0.00 H new ATOM 541 N LEU B 17 -3.277 -5.209 -2.922 1.00 0.00 N ATOM 542 CA LEU B 17 -3.545 -6.590 -2.436 1.00 0.00 C ATOM 543 C LEU B 17 -4.649 -6.535 -1.378 1.00 0.00 C ATOM 544 O LEU B 17 -5.371 -7.488 -1.161 1.00 0.00 O ATOM 545 CB LEU B 17 -2.267 -7.164 -1.818 1.00 0.00 C ATOM 546 CG LEU B 17 -2.570 -8.509 -1.156 1.00 0.00 C ATOM 547 CD1 LEU B 17 -1.944 -9.636 -1.979 1.00 0.00 C ATOM 548 CD2 LEU B 17 -1.983 -8.525 0.259 1.00 0.00 C ATOM 0 H LEU B 17 -2.450 -4.764 -2.524 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.861 -7.225 -3.264 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.505 -7.290 -2.587 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.864 -6.469 -1.082 1.00 0.00 H new ATOM 0 HG LEU B 17 -3.649 -8.653 -1.104 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.160 -10.594 -1.507 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.360 -9.625 -2.986 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.865 -9.492 -2.031 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -2.199 -9.483 0.732 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.904 -8.381 0.207 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -2.428 -7.722 0.847 1.00 0.00 H new ATOM 560 N VAL B 18 -4.784 -5.416 -0.721 1.00 0.00 N ATOM 561 CA VAL B 18 -5.833 -5.278 0.324 1.00 0.00 C ATOM 562 C VAL B 18 -7.184 -5.710 -0.245 1.00 0.00 C ATOM 563 O VAL B 18 -7.643 -6.810 -0.009 1.00 0.00 O ATOM 564 CB VAL B 18 -5.900 -3.817 0.775 1.00 0.00 C ATOM 565 CG1 VAL B 18 -7.170 -3.585 1.594 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.672 -3.508 1.633 1.00 0.00 C ATOM 0 H VAL B 18 -4.208 -4.587 -0.865 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.590 -5.911 1.177 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.917 -3.164 -0.097 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.212 -2.543 1.912 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -8.044 -3.814 0.983 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -7.161 -4.232 2.471 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.709 -2.469 1.960 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.663 -4.163 2.504 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.768 -3.672 1.047 1.00 0.00 H new ATOM 576 N CYS B 19 -7.818 -4.863 -1.002 1.00 0.00 N ATOM 577 CA CYS B 19 -9.128 -5.240 -1.590 1.00 0.00 C ATOM 578 C CYS B 19 -8.930 -5.499 -3.082 1.00 0.00 C ATOM 579 O CYS B 19 -9.303 -6.533 -3.597 1.00 0.00 O ATOM 580 CB CYS B 19 -10.136 -4.104 -1.385 1.00 0.00 C ATOM 581 SG CYS B 19 -11.723 -4.804 -0.864 1.00 0.00 S ATOM 0 H CYS B 19 -7.486 -3.928 -1.238 1.00 0.00 H new ATOM 0 HA CYS B 19 -9.513 -6.137 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.768 -3.406 -0.633 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -10.260 -3.540 -2.309 1.00 0.00 H new ATOM 586 N GLY B 20 -8.322 -4.574 -3.773 1.00 0.00 N ATOM 587 CA GLY B 20 -8.071 -4.765 -5.231 1.00 0.00 C ATOM 588 C GLY B 20 -9.359 -4.542 -6.027 1.00 0.00 C ATOM 589 O GLY B 20 -9.542 -3.519 -6.658 1.00 0.00 O ATOM 0 H GLY B 20 -7.987 -3.690 -3.389 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.302 -4.070 -5.568 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.693 -5.771 -5.413 1.00 0.00 H new ATOM 593 N GLU B 21 -10.248 -5.496 -6.012 1.00 0.00 N ATOM 594 CA GLU B 21 -11.517 -5.346 -6.779 1.00 0.00 C ATOM 595 C GLU B 21 -12.289 -4.124 -6.273 1.00 0.00 C ATOM 596 O GLU B 21 -12.305 -3.087 -6.903 1.00 0.00 O ATOM 597 CB GLU B 21 -12.374 -6.602 -6.601 1.00 0.00 C ATOM 598 CG GLU B 21 -11.562 -7.837 -6.991 1.00 0.00 C ATOM 599 CD GLU B 21 -11.841 -8.963 -5.995 1.00 0.00 C ATOM 600 OE1 GLU B 21 -11.192 -8.988 -4.962 1.00 0.00 O ATOM 601 OE2 GLU B 21 -12.701 -9.781 -6.281 1.00 0.00 O ATOM 0 H GLU B 21 -10.151 -6.374 -5.502 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.284 -5.211 -7.835 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.706 -6.684 -5.566 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -13.270 -6.534 -7.218 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -11.825 -8.155 -8.000 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.498 -7.599 -6.999 1.00 0.00 H new ATOM 608 N ARG B 22 -12.932 -4.240 -5.143 1.00 0.00 N ATOM 609 CA ARG B 22 -13.706 -3.088 -4.604 1.00 0.00 C ATOM 610 C ARG B 22 -12.780 -1.880 -4.439 1.00 0.00 C ATOM 611 O ARG B 22 -13.212 -0.744 -4.488 1.00 0.00 O ATOM 612 CB ARG B 22 -14.300 -3.465 -3.245 1.00 0.00 C ATOM 613 CG ARG B 22 -15.724 -3.990 -3.434 1.00 0.00 C ATOM 614 CD ARG B 22 -16.126 -4.803 -2.205 1.00 0.00 C ATOM 615 NE ARG B 22 -15.750 -6.230 -2.408 1.00 0.00 N ATOM 616 CZ ARG B 22 -15.710 -7.050 -1.392 1.00 0.00 C ATOM 617 NH1 ARG B 22 -16.004 -6.626 -0.193 1.00 0.00 N ATOM 618 NH2 ARG B 22 -15.373 -8.298 -1.576 1.00 0.00 N ATOM 0 H ARG B 22 -12.954 -5.084 -4.570 1.00 0.00 H new ATOM 0 HA ARG B 22 -14.510 -2.836 -5.296 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -13.683 -4.224 -2.765 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -14.306 -2.597 -2.586 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -16.415 -3.159 -3.577 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -15.780 -4.609 -4.329 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -15.632 -4.408 -1.317 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -17.200 -4.719 -2.036 1.00 0.00 H new ATOM 0 HE ARG B 22 -15.523 -6.568 -3.343 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -16.266 -5.651 -0.047 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -15.972 -7.270 0.598 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -15.142 -8.631 -2.512 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -15.341 -8.940 -0.784 1.00 0.00 H new ATOM 632 N GLY B 23 -11.511 -2.111 -4.242 1.00 0.00 N ATOM 633 CA GLY B 23 -10.567 -0.969 -4.073 1.00 0.00 C ATOM 634 C GLY B 23 -10.303 -0.745 -2.587 1.00 0.00 C ATOM 635 O GLY B 23 -10.620 -1.571 -1.757 1.00 0.00 O ATOM 0 H GLY B 23 -11.088 -3.038 -4.191 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.631 -1.176 -4.593 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.986 -0.067 -4.519 1.00 0.00 H new ATOM 639 N PHE B 24 -9.724 0.370 -2.243 1.00 0.00 N ATOM 640 CA PHE B 24 -9.442 0.649 -0.804 1.00 0.00 C ATOM 641 C PHE B 24 -9.791 2.102 -0.484 1.00 0.00 C ATOM 642 O PHE B 24 -10.401 2.795 -1.274 1.00 0.00 O ATOM 643 CB PHE B 24 -7.960 0.401 -0.500 1.00 0.00 C ATOM 644 CG PHE B 24 -7.132 0.634 -1.740 1.00 0.00 C ATOM 645 CD1 PHE B 24 -7.318 1.792 -2.503 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.176 -0.311 -2.127 1.00 0.00 C ATOM 647 CE1 PHE B 24 -6.550 2.004 -3.652 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.408 -0.101 -3.275 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.593 1.057 -4.039 1.00 0.00 C ATOM 0 H PHE B 24 -9.433 1.101 -2.893 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.049 -0.016 -0.190 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.628 1.065 0.299 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.819 -0.620 -0.145 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.055 2.523 -2.204 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.031 -1.204 -1.537 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.695 2.898 -4.241 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.671 -0.832 -3.573 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.999 1.220 -4.926 1.00 0.00 H new ATOM 659 N PHE B 25 -9.411 2.567 0.674 1.00 0.00 N ATOM 660 CA PHE B 25 -9.724 3.973 1.054 1.00 0.00 C ATOM 661 C PHE B 25 -8.416 4.783 1.119 1.00 0.00 C ATOM 662 O PHE B 25 -8.297 5.718 1.885 1.00 0.00 O ATOM 663 CB PHE B 25 -10.456 3.971 2.418 1.00 0.00 C ATOM 664 CG PHE B 25 -9.506 4.278 3.555 1.00 0.00 C ATOM 665 CD1 PHE B 25 -8.282 3.609 3.649 1.00 0.00 C ATOM 666 CD2 PHE B 25 -9.855 5.241 4.506 1.00 0.00 C ATOM 667 CE1 PHE B 25 -7.403 3.906 4.697 1.00 0.00 C ATOM 668 CE2 PHE B 25 -8.977 5.538 5.556 1.00 0.00 C ATOM 669 CZ PHE B 25 -7.750 4.871 5.651 1.00 0.00 C ATOM 0 H PHE B 25 -8.896 2.033 1.374 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.374 4.438 0.313 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -11.258 4.709 2.403 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.920 2.998 2.582 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.015 2.864 2.914 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.801 5.756 4.431 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -6.457 3.391 4.770 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.246 6.281 6.292 1.00 0.00 H new ATOM 0 HZ PHE B 25 -7.071 5.100 6.459 1.00 0.00 H new ATOM 679 N TYR B 26 -7.439 4.414 0.325 1.00 0.00 N ATOM 680 CA TYR B 26 -6.129 5.137 0.339 1.00 0.00 C ATOM 681 C TYR B 26 -6.334 6.622 0.652 1.00 0.00 C ATOM 682 O TYR B 26 -6.900 7.366 -0.124 1.00 0.00 O ATOM 683 CB TYR B 26 -5.435 4.991 -1.018 1.00 0.00 C ATOM 684 CG TYR B 26 -3.942 5.023 -0.809 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.384 5.934 0.092 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.119 4.137 -1.508 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.003 5.963 0.298 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.735 4.164 -1.306 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.176 5.077 -0.402 1.00 0.00 C ATOM 690 OH TYR B 26 0.189 5.102 -0.203 1.00 0.00 O ATOM 0 H TYR B 26 -7.494 3.639 -0.335 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.504 4.697 1.116 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.729 4.055 -1.493 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.740 5.797 -1.686 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.023 6.618 0.631 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.550 3.432 -2.203 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.574 6.667 0.996 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.097 3.481 -1.847 1.00 0.00 H new ATOM 0 HH TYR B 26 0.469 6.011 0.032 1.00 0.00 H new