USER MOD reduce.3.24.130724 H: found=0, std=0, add=361, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 361 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 11 SER OG : rot 180:sc= -0.0265 USER MOD Set 1.2: A 12 SER OG : rot -150:sc= -0.285 USER MOD Set 1.3: A 15 GLN : amide:sc= 0 K(o=-0.31,f=-2!) USER MOD Single : A 5 GLN : amide:sc= 0.0565 X(o=0.056,f=-0.082) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -132:sc= -0.449! USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0721 X(o=-0.072,f=-0.022) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -4.65! C(o=-4.7!,f=-12!) USER MOD Single : B 1 PHE N :NH3+ -120:sc= 1.36 (180deg=0.322) USER MOD Single : B 3 ASN : amide:sc= -9.37! C(o=-9.4!,f=-14!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=-0.065) USER MOD Single : B 5 HIS : no HD1:sc= -0.406 X(o=-0.41,f=-0.7!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0267 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 172:sc= -1.06 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -5.634 5.992 8.473 1.00 0.00 N ATOM 11 CA ILE A 2 -4.404 5.887 7.631 1.00 0.00 C ATOM 12 C ILE A 2 -4.778 5.891 6.143 1.00 0.00 C ATOM 13 O ILE A 2 -5.811 5.394 5.746 1.00 0.00 O ATOM 14 CB ILE A 2 -3.616 4.616 8.007 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.151 4.799 7.610 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.177 3.374 7.302 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.312 3.679 8.227 1.00 0.00 C ATOM 0 HA ILE A 2 -3.765 6.750 7.818 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.707 4.466 9.083 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.053 4.786 6.525 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.789 5.769 7.951 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -3.596 2.498 7.591 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.218 3.231 7.591 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.115 3.510 6.222 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.267 3.809 7.944 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -1.401 3.714 9.313 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.669 2.715 7.864 1.00 0.00 H new ATOM 29 N VAL A 3 -3.943 6.466 5.320 1.00 0.00 N ATOM 30 CA VAL A 3 -4.235 6.526 3.857 1.00 0.00 C ATOM 31 C VAL A 3 -5.476 7.397 3.614 1.00 0.00 C ATOM 32 O VAL A 3 -6.061 7.373 2.550 1.00 0.00 O ATOM 33 CB VAL A 3 -4.434 5.098 3.303 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.920 4.778 3.081 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.696 4.981 1.969 1.00 0.00 C ATOM 0 H VAL A 3 -3.064 6.900 5.600 1.00 0.00 H new ATOM 0 HA VAL A 3 -3.393 6.977 3.332 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.040 4.390 4.032 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.020 3.765 2.691 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.454 4.856 4.028 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.342 5.485 2.367 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.829 3.977 1.567 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.098 5.710 1.265 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.634 5.173 2.123 1.00 0.00 H new ATOM 45 N GLU A 4 -5.875 8.169 4.588 1.00 0.00 N ATOM 46 CA GLU A 4 -7.069 9.042 4.403 1.00 0.00 C ATOM 47 C GLU A 4 -6.603 10.488 4.237 1.00 0.00 C ATOM 48 O GLU A 4 -7.294 11.421 4.594 1.00 0.00 O ATOM 49 CB GLU A 4 -7.981 8.935 5.628 1.00 0.00 C ATOM 50 CG GLU A 4 -9.442 8.864 5.175 1.00 0.00 C ATOM 51 CD GLU A 4 -10.359 8.780 6.398 1.00 0.00 C ATOM 52 OE1 GLU A 4 -9.856 8.907 7.502 1.00 0.00 O ATOM 53 OE2 GLU A 4 -11.550 8.590 6.208 1.00 0.00 O ATOM 0 H GLU A 4 -5.427 8.233 5.502 1.00 0.00 H new ATOM 0 HA GLU A 4 -7.622 8.727 3.518 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.726 8.048 6.208 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.833 9.796 6.280 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.692 9.743 4.581 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -9.592 7.994 4.535 1.00 0.00 H new ATOM 60 N GLN A 5 -5.429 10.675 3.700 1.00 0.00 N ATOM 61 CA GLN A 5 -4.900 12.055 3.511 1.00 0.00 C ATOM 62 C GLN A 5 -4.435 12.226 2.069 1.00 0.00 C ATOM 63 O GLN A 5 -5.086 12.856 1.259 1.00 0.00 O ATOM 64 CB GLN A 5 -3.720 12.276 4.459 1.00 0.00 C ATOM 65 CG GLN A 5 -4.200 12.157 5.906 1.00 0.00 C ATOM 66 CD GLN A 5 -4.991 13.411 6.283 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.439 14.490 6.360 1.00 0.00 O ATOM 68 NE2 GLN A 5 -6.269 13.314 6.523 1.00 0.00 N ATOM 0 H GLN A 5 -4.811 9.928 3.383 1.00 0.00 H new ATOM 0 HA GLN A 5 -5.683 12.782 3.727 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.939 11.542 4.262 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.283 13.260 4.289 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.824 11.271 6.022 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.348 12.036 6.575 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.733 12.408 6.458 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.805 14.144 6.775 1.00 0.00 H new ATOM 77 N SER A 6 -3.315 11.658 1.745 1.00 0.00 N ATOM 78 CA SER A 6 -2.793 11.763 0.361 1.00 0.00 C ATOM 79 C SER A 6 -2.775 10.379 -0.252 1.00 0.00 C ATOM 80 O SER A 6 -1.848 10.023 -0.952 1.00 0.00 O ATOM 81 CB SER A 6 -1.372 12.324 0.394 1.00 0.00 C ATOM 82 OG SER A 6 -1.415 13.688 0.793 1.00 0.00 O ATOM 0 H SER A 6 -2.732 11.120 2.386 1.00 0.00 H new ATOM 0 HA SER A 6 -3.426 12.426 -0.229 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.758 11.749 1.087 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.911 12.235 -0.590 1.00 0.00 H new ATOM 0 HG SER A 6 -0.505 14.051 0.817 1.00 0.00 H new ATOM 88 N CYS A 7 -3.785 9.570 0.001 1.00 0.00 N ATOM 89 CA CYS A 7 -3.776 8.211 -0.605 1.00 0.00 C ATOM 90 C CYS A 7 -2.351 7.679 -0.447 1.00 0.00 C ATOM 91 O CYS A 7 -1.831 6.982 -1.277 1.00 0.00 O ATOM 92 CB CYS A 7 -4.125 8.414 -2.085 1.00 0.00 C ATOM 93 SG CYS A 7 -4.237 6.852 -2.989 1.00 0.00 S ATOM 0 H CYS A 7 -4.591 9.792 0.586 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.476 7.511 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.074 8.944 -2.162 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.369 9.046 -2.550 1.00 0.00 H new ATOM 98 N THR A 8 -1.702 8.114 0.600 1.00 0.00 N ATOM 99 CA THR A 8 -0.270 7.766 0.820 1.00 0.00 C ATOM 100 C THR A 8 -0.063 6.323 1.292 1.00 0.00 C ATOM 101 O THR A 8 0.016 5.411 0.494 1.00 0.00 O ATOM 102 CB THR A 8 0.333 8.741 1.841 1.00 0.00 C ATOM 103 OG1 THR A 8 1.475 8.155 2.452 1.00 0.00 O ATOM 104 CG2 THR A 8 -0.709 9.081 2.906 1.00 0.00 C ATOM 0 H THR A 8 -2.112 8.705 1.323 1.00 0.00 H new ATOM 0 HA THR A 8 0.235 7.851 -0.142 1.00 0.00 H new ATOM 0 HB THR A 8 0.634 9.655 1.329 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.418 8.264 3.424 1.00 0.00 H new ATOM 0 HG21 THR A 8 -0.278 9.773 3.629 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.575 9.544 2.433 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.018 8.169 3.417 1.00 0.00 H new ATOM 112 N SER A 9 0.092 6.110 2.573 1.00 0.00 N ATOM 113 CA SER A 9 0.372 4.729 3.060 1.00 0.00 C ATOM 114 C SER A 9 1.713 4.294 2.447 1.00 0.00 C ATOM 115 O SER A 9 2.027 3.124 2.349 1.00 0.00 O ATOM 116 CB SER A 9 -0.741 3.779 2.621 1.00 0.00 C ATOM 117 OG SER A 9 -1.468 3.343 3.764 1.00 0.00 O ATOM 0 H SER A 9 0.037 6.827 3.297 1.00 0.00 H new ATOM 0 HA SER A 9 0.419 4.706 4.149 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.409 4.282 1.922 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.317 2.922 2.097 1.00 0.00 H new ATOM 0 HG SER A 9 -2.184 2.735 3.484 1.00 0.00 H new ATOM 123 N ILE A 10 2.494 5.263 2.032 1.00 0.00 N ATOM 124 CA ILE A 10 3.830 5.006 1.409 1.00 0.00 C ATOM 125 C ILE A 10 4.898 5.271 2.459 1.00 0.00 C ATOM 126 O ILE A 10 5.909 4.599 2.532 1.00 0.00 O ATOM 127 CB ILE A 10 3.982 5.999 0.248 1.00 0.00 C ATOM 128 CG1 ILE A 10 3.481 5.341 -1.023 1.00 0.00 C ATOM 129 CG2 ILE A 10 5.437 6.446 0.055 1.00 0.00 C ATOM 130 CD1 ILE A 10 4.442 4.228 -1.441 1.00 0.00 C ATOM 0 H ILE A 10 2.252 6.251 2.102 1.00 0.00 H new ATOM 0 HA ILE A 10 3.925 3.982 1.048 1.00 0.00 H new ATOM 0 HB ILE A 10 3.397 6.889 0.482 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.483 4.932 -0.863 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.398 6.081 -1.819 1.00 0.00 H new ATOM 0 HG21 ILE A 10 5.495 7.148 -0.777 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.792 6.931 0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.059 5.577 -0.159 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.079 3.758 -2.355 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.431 4.649 -1.619 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.502 3.482 -0.648 1.00 0.00 H new ATOM 142 N SER A 11 4.657 6.272 3.249 1.00 0.00 N ATOM 143 CA SER A 11 5.614 6.666 4.328 1.00 0.00 C ATOM 144 C SER A 11 6.344 5.438 4.874 1.00 0.00 C ATOM 145 O SER A 11 7.493 5.511 5.261 1.00 0.00 O ATOM 146 CB SER A 11 4.842 7.340 5.463 1.00 0.00 C ATOM 147 OG SER A 11 4.367 6.346 6.361 1.00 0.00 O ATOM 0 H SER A 11 3.819 6.851 3.196 1.00 0.00 H new ATOM 0 HA SER A 11 6.349 7.355 3.912 1.00 0.00 H new ATOM 0 HB2 SER A 11 5.487 8.044 5.989 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.006 7.912 5.060 1.00 0.00 H new ATOM 0 HG SER A 11 3.873 6.774 7.091 1.00 0.00 H new ATOM 153 N SER A 12 5.696 4.309 4.897 1.00 0.00 N ATOM 154 CA SER A 12 6.354 3.091 5.400 1.00 0.00 C ATOM 155 C SER A 12 5.955 1.932 4.499 1.00 0.00 C ATOM 156 O SER A 12 4.952 1.277 4.719 1.00 0.00 O ATOM 157 CB SER A 12 5.897 2.811 6.833 1.00 0.00 C ATOM 158 OG SER A 12 4.502 3.062 6.937 1.00 0.00 O ATOM 0 H SER A 12 4.733 4.185 4.585 1.00 0.00 H new ATOM 0 HA SER A 12 7.437 3.218 5.397 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.113 1.777 7.101 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.445 3.443 7.532 1.00 0.00 H new ATOM 0 HG SER A 12 4.289 3.353 7.848 1.00 0.00 H new ATOM 164 N LEU A 13 6.720 1.661 3.481 1.00 0.00 N ATOM 165 CA LEU A 13 6.354 0.524 2.612 1.00 0.00 C ATOM 166 C LEU A 13 6.527 -0.738 3.446 1.00 0.00 C ATOM 167 O LEU A 13 5.955 -1.772 3.163 1.00 0.00 O ATOM 168 CB LEU A 13 7.242 0.483 1.369 1.00 0.00 C ATOM 169 CG LEU A 13 6.391 0.077 0.160 1.00 0.00 C ATOM 170 CD1 LEU A 13 5.171 0.992 0.044 1.00 0.00 C ATOM 171 CD2 LEU A 13 7.219 0.195 -1.115 1.00 0.00 C ATOM 0 H LEU A 13 7.565 2.169 3.220 1.00 0.00 H new ATOM 0 HA LEU A 13 5.327 0.618 2.260 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.696 1.459 1.199 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.056 -0.227 1.512 1.00 0.00 H new ATOM 0 HG LEU A 13 6.062 -0.953 0.295 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.574 0.695 -0.818 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.568 0.911 0.948 1.00 0.00 H new ATOM 0 HD13 LEU A 13 5.500 2.023 -0.081 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.611 -0.094 -1.972 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.553 1.225 -1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.086 -0.462 -1.048 1.00 0.00 H new ATOM 183 N TYR A 14 7.283 -0.638 4.511 1.00 0.00 N ATOM 184 CA TYR A 14 7.452 -1.804 5.406 1.00 0.00 C ATOM 185 C TYR A 14 6.075 -2.123 5.969 1.00 0.00 C ATOM 186 O TYR A 14 5.745 -3.260 6.239 1.00 0.00 O ATOM 187 CB TYR A 14 8.418 -1.456 6.544 1.00 0.00 C ATOM 188 CG TYR A 14 8.837 -2.719 7.262 1.00 0.00 C ATOM 189 CD1 TYR A 14 9.377 -3.792 6.540 1.00 0.00 C ATOM 190 CD2 TYR A 14 8.687 -2.816 8.653 1.00 0.00 C ATOM 191 CE1 TYR A 14 9.766 -4.962 7.208 1.00 0.00 C ATOM 192 CE2 TYR A 14 9.077 -3.986 9.320 1.00 0.00 C ATOM 193 CZ TYR A 14 9.615 -5.059 8.597 1.00 0.00 C ATOM 194 OH TYR A 14 9.998 -6.212 9.254 1.00 0.00 O ATOM 0 H TYR A 14 7.787 0.203 4.792 1.00 0.00 H new ATOM 0 HA TYR A 14 7.864 -2.658 4.868 1.00 0.00 H new ATOM 0 HB2 TYR A 14 9.295 -0.945 6.146 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.939 -0.771 7.243 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.494 -3.718 5.469 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.271 -1.990 9.210 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.182 -5.789 6.651 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.963 -4.060 10.391 1.00 0.00 H new ATOM 0 HH TYR A 14 9.827 -6.114 10.214 1.00 0.00 H new ATOM 204 N GLN A 15 5.251 -1.114 6.115 1.00 0.00 N ATOM 205 CA GLN A 15 3.875 -1.357 6.622 1.00 0.00 C ATOM 206 C GLN A 15 3.075 -2.016 5.501 1.00 0.00 C ATOM 207 O GLN A 15 2.152 -2.771 5.734 1.00 0.00 O ATOM 208 CB GLN A 15 3.225 -0.033 7.028 1.00 0.00 C ATOM 209 CG GLN A 15 3.204 0.069 8.555 1.00 0.00 C ATOM 210 CD GLN A 15 2.665 1.438 8.973 1.00 0.00 C ATOM 211 OE1 GLN A 15 2.131 2.168 8.163 1.00 0.00 O ATOM 212 NE2 GLN A 15 2.783 1.816 10.216 1.00 0.00 N ATOM 0 H GLN A 15 5.474 -0.141 5.905 1.00 0.00 H new ATOM 0 HA GLN A 15 3.900 -2.004 7.499 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.780 0.804 6.603 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.210 0.024 6.634 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.581 -0.721 8.973 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.209 -0.074 8.952 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.232 1.202 10.895 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.426 2.726 10.508 1.00 0.00 H new ATOM 221 N LEU A 16 3.452 -1.752 4.280 1.00 0.00 N ATOM 222 CA LEU A 16 2.753 -2.380 3.120 1.00 0.00 C ATOM 223 C LEU A 16 3.217 -3.832 2.998 1.00 0.00 C ATOM 224 O LEU A 16 2.660 -4.612 2.251 1.00 0.00 O ATOM 225 CB LEU A 16 3.096 -1.613 1.840 1.00 0.00 C ATOM 226 CG LEU A 16 1.949 -1.742 0.835 1.00 0.00 C ATOM 227 CD1 LEU A 16 0.929 -0.642 1.087 1.00 0.00 C ATOM 228 CD2 LEU A 16 2.481 -1.587 -0.588 1.00 0.00 C ATOM 0 H LEU A 16 4.218 -1.125 4.034 1.00 0.00 H new ATOM 0 HA LEU A 16 1.674 -2.350 3.270 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.273 -0.563 2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.017 -2.004 1.407 1.00 0.00 H new ATOM 0 HG LEU A 16 1.488 -2.723 0.953 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.112 -0.733 0.372 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.537 -0.734 2.100 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.407 0.331 0.970 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.658 -1.680 -1.296 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.945 -0.607 -0.698 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.220 -2.363 -0.787 1.00 0.00 H new ATOM 240 N GLU A 17 4.222 -4.208 3.748 1.00 0.00 N ATOM 241 CA GLU A 17 4.700 -5.617 3.693 1.00 0.00 C ATOM 242 C GLU A 17 3.726 -6.499 4.476 1.00 0.00 C ATOM 243 O GLU A 17 3.906 -7.694 4.588 1.00 0.00 O ATOM 244 CB GLU A 17 6.096 -5.718 4.308 1.00 0.00 C ATOM 245 CG GLU A 17 6.737 -7.043 3.890 1.00 0.00 C ATOM 246 CD GLU A 17 8.229 -6.830 3.627 1.00 0.00 C ATOM 247 OE1 GLU A 17 8.940 -6.525 4.571 1.00 0.00 O ATOM 248 OE2 GLU A 17 8.636 -6.976 2.487 1.00 0.00 O ATOM 0 H GLU A 17 4.728 -3.601 4.393 1.00 0.00 H new ATOM 0 HA GLU A 17 4.749 -5.948 2.656 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.713 -4.882 3.978 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.033 -5.658 5.395 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.598 -7.789 4.673 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.250 -7.427 2.994 1.00 0.00 H new ATOM 255 N ASN A 18 2.686 -5.917 5.007 1.00 0.00 N ATOM 256 CA ASN A 18 1.689 -6.717 5.760 1.00 0.00 C ATOM 257 C ASN A 18 0.516 -7.026 4.833 1.00 0.00 C ATOM 258 O ASN A 18 -0.380 -7.774 5.171 1.00 0.00 O ATOM 259 CB ASN A 18 1.198 -5.924 6.972 1.00 0.00 C ATOM 260 CG ASN A 18 0.450 -6.859 7.921 1.00 0.00 C ATOM 261 OD1 ASN A 18 1.056 -7.557 8.709 1.00 0.00 O ATOM 262 ND2 ASN A 18 -0.853 -6.904 7.877 1.00 0.00 N ATOM 0 H ASN A 18 2.486 -4.918 4.950 1.00 0.00 H new ATOM 0 HA ASN A 18 2.142 -7.645 6.110 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.042 -5.465 7.486 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.543 -5.115 6.650 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.363 -7.525 8.504 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.361 -6.318 7.215 1.00 0.00 H new ATOM 269 N TYR A 19 0.518 -6.448 3.664 1.00 0.00 N ATOM 270 CA TYR A 19 -0.589 -6.692 2.706 1.00 0.00 C ATOM 271 C TYR A 19 -0.279 -7.911 1.830 1.00 0.00 C ATOM 272 O TYR A 19 -0.940 -8.150 0.840 1.00 0.00 O ATOM 273 CB TYR A 19 -0.754 -5.445 1.842 1.00 0.00 C ATOM 274 CG TYR A 19 -0.932 -4.243 2.747 1.00 0.00 C ATOM 275 CD1 TYR A 19 -1.313 -4.421 4.087 1.00 0.00 C ATOM 276 CD2 TYR A 19 -0.730 -2.952 2.246 1.00 0.00 C ATOM 277 CE1 TYR A 19 -1.488 -3.310 4.920 1.00 0.00 C ATOM 278 CE2 TYR A 19 -0.910 -1.839 3.080 1.00 0.00 C ATOM 279 CZ TYR A 19 -1.289 -2.018 4.416 1.00 0.00 C ATOM 280 OH TYR A 19 -1.466 -0.923 5.237 1.00 0.00 O ATOM 0 H TYR A 19 1.245 -5.814 3.332 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.513 -6.897 3.247 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.119 -5.310 1.203 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.616 -5.553 1.184 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.471 -5.416 4.475 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.435 -2.813 1.216 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.776 -3.449 5.951 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.756 -0.843 2.692 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.287 -0.103 4.731 1.00 0.00 H new ATOM 290 N CYS A 20 0.709 -8.692 2.192 1.00 0.00 N ATOM 291 CA CYS A 20 1.038 -9.901 1.375 1.00 0.00 C ATOM 292 C CYS A 20 0.098 -11.043 1.771 1.00 0.00 C ATOM 293 O CYS A 20 0.307 -11.710 2.765 1.00 0.00 O ATOM 294 CB CYS A 20 2.488 -10.356 1.622 1.00 0.00 C ATOM 295 SG CYS A 20 3.504 -8.983 2.228 1.00 0.00 S ATOM 0 H CYS A 20 1.298 -8.546 3.012 1.00 0.00 H new ATOM 0 HA CYS A 20 0.920 -9.647 0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.499 -11.169 2.347 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.913 -10.747 0.698 1.00 0.00 H new ATOM 300 N ASN A 21 -0.933 -11.279 1.005 1.00 0.00 N ATOM 301 CA ASN A 21 -1.876 -12.383 1.350 1.00 0.00 C ATOM 302 C ASN A 21 -2.421 -12.166 2.765 1.00 0.00 C ATOM 303 O ASN A 21 -3.370 -12.845 3.124 1.00 0.00 O ATOM 304 CB ASN A 21 -1.136 -13.722 1.293 1.00 0.00 C ATOM 305 CG ASN A 21 -0.781 -14.052 -0.157 1.00 0.00 C ATOM 306 OD1 ASN A 21 -0.472 -13.172 -0.936 1.00 0.00 O ATOM 307 ND2 ASN A 21 -0.811 -15.295 -0.556 1.00 0.00 N ATOM 308 OXT ASN A 21 -1.881 -11.326 3.465 1.00 0.00 O ATOM 0 H ASN A 21 -1.163 -10.758 0.159 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.701 -12.390 0.638 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.230 -13.674 1.898 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.759 -14.511 1.714 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.575 -15.527 -1.521 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.070 -16.034 0.097 1.00 0.00 H new ATOM 316 N PHE B 1 7.979 4.726 -7.659 1.00 0.00 N ATOM 317 CA PHE B 1 6.643 5.246 -7.250 1.00 0.00 C ATOM 318 C PHE B 1 6.742 6.750 -6.984 1.00 0.00 C ATOM 319 O PHE B 1 7.811 7.279 -6.753 1.00 0.00 O ATOM 320 CB PHE B 1 6.186 4.527 -5.978 1.00 0.00 C ATOM 321 CG PHE B 1 7.371 4.320 -5.066 1.00 0.00 C ATOM 322 CD1 PHE B 1 7.859 5.388 -4.302 1.00 0.00 C ATOM 323 CD2 PHE B 1 7.984 3.062 -4.986 1.00 0.00 C ATOM 324 CE1 PHE B 1 8.961 5.198 -3.457 1.00 0.00 C ATOM 325 CE2 PHE B 1 9.085 2.873 -4.141 1.00 0.00 C ATOM 326 CZ PHE B 1 9.574 3.941 -3.377 1.00 0.00 C ATOM 0 H1 PHE B 1 7.914 4.311 -8.610 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.667 5.506 -7.668 1.00 0.00 H new ATOM 0 H3 PHE B 1 8.290 3.998 -6.984 1.00 0.00 H new ATOM 0 HA PHE B 1 5.921 5.067 -8.046 1.00 0.00 H new ATOM 0 HB2 PHE B 1 5.421 5.114 -5.470 1.00 0.00 H new ATOM 0 HB3 PHE B 1 5.736 3.567 -6.231 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.386 6.357 -4.364 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.608 2.239 -5.575 1.00 0.00 H new ATOM 0 HE1 PHE B 1 9.338 6.021 -2.867 1.00 0.00 H new ATOM 0 HE2 PHE B 1 9.557 1.904 -4.078 1.00 0.00 H new ATOM 0 HZ PHE B 1 10.424 3.795 -2.726 1.00 0.00 H new ATOM 338 N VAL B 2 5.635 7.442 -7.008 1.00 0.00 N ATOM 339 CA VAL B 2 5.669 8.911 -6.747 1.00 0.00 C ATOM 340 C VAL B 2 5.201 9.175 -5.313 1.00 0.00 C ATOM 341 O VAL B 2 4.184 9.799 -5.095 1.00 0.00 O ATOM 342 CB VAL B 2 4.751 9.647 -7.734 1.00 0.00 C ATOM 343 CG1 VAL B 2 5.565 10.094 -8.950 1.00 0.00 C ATOM 344 CG2 VAL B 2 3.625 8.718 -8.195 1.00 0.00 C ATOM 0 H VAL B 2 4.710 7.055 -7.197 1.00 0.00 H new ATOM 0 HA VAL B 2 6.687 9.277 -6.878 1.00 0.00 H new ATOM 0 HB VAL B 2 4.319 10.516 -7.238 1.00 0.00 H new ATOM 0 HG11 VAL B 2 4.914 10.617 -9.651 1.00 0.00 H new ATOM 0 HG12 VAL B 2 6.363 10.763 -8.628 1.00 0.00 H new ATOM 0 HG13 VAL B 2 5.998 9.221 -9.438 1.00 0.00 H new ATOM 0 HG21 VAL B 2 2.979 9.249 -8.895 1.00 0.00 H new ATOM 0 HG22 VAL B 2 4.053 7.844 -8.687 1.00 0.00 H new ATOM 0 HG23 VAL B 2 3.040 8.399 -7.332 1.00 0.00 H new ATOM 354 N ASN B 3 5.952 8.686 -4.350 1.00 0.00 N ATOM 355 CA ASN B 3 5.610 8.856 -2.896 1.00 0.00 C ATOM 356 C ASN B 3 4.631 10.016 -2.671 1.00 0.00 C ATOM 357 O ASN B 3 4.755 11.068 -3.263 1.00 0.00 O ATOM 358 CB ASN B 3 6.900 9.121 -2.115 1.00 0.00 C ATOM 359 CG ASN B 3 6.653 8.894 -0.623 1.00 0.00 C ATOM 360 OD1 ASN B 3 5.655 9.333 -0.088 1.00 0.00 O ATOM 361 ND2 ASN B 3 7.527 8.220 0.075 1.00 0.00 N ATOM 0 H ASN B 3 6.811 8.162 -4.516 1.00 0.00 H new ATOM 0 HA ASN B 3 5.127 7.943 -2.549 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.692 8.461 -2.467 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.237 10.143 -2.287 1.00 0.00 H new ATOM 0 HD21 ASN B 3 7.372 8.062 1.071 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.365 7.852 -0.375 1.00 0.00 H new ATOM 368 N GLN B 4 3.662 9.819 -1.806 1.00 0.00 N ATOM 369 CA GLN B 4 2.659 10.892 -1.514 1.00 0.00 C ATOM 370 C GLN B 4 1.586 10.913 -2.613 1.00 0.00 C ATOM 371 O GLN B 4 1.871 11.198 -3.758 1.00 0.00 O ATOM 372 CB GLN B 4 3.369 12.238 -1.445 1.00 0.00 C ATOM 373 CG GLN B 4 2.436 13.275 -0.819 1.00 0.00 C ATOM 374 CD GLN B 4 2.916 14.679 -1.185 1.00 0.00 C ATOM 375 OE1 GLN B 4 2.996 15.023 -2.347 1.00 0.00 O ATOM 376 NE2 GLN B 4 3.240 15.509 -0.234 1.00 0.00 N ATOM 0 H GLN B 4 3.523 8.952 -1.286 1.00 0.00 H new ATOM 0 HA GLN B 4 2.176 10.692 -0.558 1.00 0.00 H new ATOM 0 HB2 GLN B 4 4.281 12.150 -0.855 1.00 0.00 H new ATOM 0 HB3 GLN B 4 3.666 12.556 -2.444 1.00 0.00 H new ATOM 0 HG2 GLN B 4 1.416 13.124 -1.174 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.418 13.156 0.264 1.00 0.00 H new ATOM 0 HE21 GLN B 4 3.172 15.219 0.741 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.561 16.449 -0.465 1.00 0.00 H new ATOM 385 N HIS B 5 0.360 10.578 -2.259 1.00 0.00 N ATOM 386 CA HIS B 5 -0.766 10.529 -3.254 1.00 0.00 C ATOM 387 C HIS B 5 -0.664 9.247 -4.100 1.00 0.00 C ATOM 388 O HIS B 5 -0.595 9.299 -5.312 1.00 0.00 O ATOM 389 CB HIS B 5 -0.744 11.770 -4.155 1.00 0.00 C ATOM 390 CG HIS B 5 -1.787 12.743 -3.678 1.00 0.00 C ATOM 391 ND1 HIS B 5 -3.061 12.328 -3.351 1.00 0.00 N ATOM 392 CD2 HIS B 5 -1.735 14.096 -3.480 1.00 0.00 C ATOM 393 CE1 HIS B 5 -3.736 13.421 -2.970 1.00 0.00 C ATOM 394 NE2 HIS B 5 -2.967 14.527 -3.033 1.00 0.00 N ATOM 0 H HIS B 5 0.090 10.333 -1.306 1.00 0.00 H new ATOM 0 HA HIS B 5 -1.712 10.519 -2.712 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.242 12.234 -4.132 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.939 11.487 -5.189 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -0.872 14.723 -3.646 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -4.768 13.417 -2.652 1.00 0.00 H new ATOM 0 HE2 HIS B 5 -3.239 15.482 -2.799 1.00 0.00 H new ATOM 402 N LEU B 6 -0.642 8.090 -3.459 1.00 0.00 N ATOM 403 CA LEU B 6 -0.524 6.789 -4.229 1.00 0.00 C ATOM 404 C LEU B 6 -1.657 5.801 -3.895 1.00 0.00 C ATOM 405 O LEU B 6 -2.537 5.577 -4.705 1.00 0.00 O ATOM 406 CB LEU B 6 0.815 6.087 -3.919 1.00 0.00 C ATOM 407 CG LEU B 6 1.880 7.107 -3.551 1.00 0.00 C ATOM 408 CD1 LEU B 6 1.861 8.241 -4.574 1.00 0.00 C ATOM 409 CD2 LEU B 6 1.588 7.645 -2.151 1.00 0.00 C ATOM 0 H LEU B 6 -0.700 7.988 -2.446 1.00 0.00 H new ATOM 0 HA LEU B 6 -0.586 7.061 -5.283 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.681 5.381 -3.099 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.139 5.511 -4.786 1.00 0.00 H new ATOM 0 HG LEU B 6 2.867 6.645 -3.556 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.623 8.977 -4.316 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.066 7.839 -5.566 1.00 0.00 H new ATOM 0 HD13 LEU B 6 0.881 8.718 -4.571 1.00 0.00 H new ATOM 0 HD21 LEU B 6 2.347 8.378 -1.877 1.00 0.00 H new ATOM 0 HD22 LEU B 6 0.606 8.118 -2.140 1.00 0.00 H new ATOM 0 HD23 LEU B 6 1.602 6.823 -1.435 1.00 0.00 H new ATOM 421 N CYS B 7 -1.578 5.185 -2.728 1.00 0.00 N ATOM 422 CA CYS B 7 -2.571 4.144 -2.255 1.00 0.00 C ATOM 423 C CYS B 7 -3.448 3.608 -3.386 1.00 0.00 C ATOM 424 O CYS B 7 -3.074 3.628 -4.530 1.00 0.00 O ATOM 425 CB CYS B 7 -3.419 4.678 -1.079 1.00 0.00 C ATOM 426 SG CYS B 7 -4.917 5.510 -1.658 1.00 0.00 S ATOM 0 H CYS B 7 -0.834 5.369 -2.055 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.990 3.296 -1.893 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.692 3.852 -0.423 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.823 5.372 -0.486 1.00 0.00 H new ATOM 431 N GLY B 8 -4.594 3.079 -3.075 1.00 0.00 N ATOM 432 CA GLY B 8 -5.455 2.516 -4.153 1.00 0.00 C ATOM 433 C GLY B 8 -4.586 1.763 -5.174 1.00 0.00 C ATOM 434 O GLY B 8 -3.846 0.860 -4.835 1.00 0.00 O ATOM 0 H GLY B 8 -4.972 3.011 -2.130 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.196 1.841 -3.724 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.003 3.317 -4.649 1.00 0.00 H new ATOM 438 N SER B 9 -4.679 2.137 -6.423 1.00 0.00 N ATOM 439 CA SER B 9 -3.888 1.463 -7.489 1.00 0.00 C ATOM 440 C SER B 9 -2.384 1.651 -7.285 1.00 0.00 C ATOM 441 O SER B 9 -1.607 0.801 -7.659 1.00 0.00 O ATOM 442 CB SER B 9 -4.278 2.039 -8.852 1.00 0.00 C ATOM 443 OG SER B 9 -5.679 2.278 -8.884 1.00 0.00 O ATOM 0 H SER B 9 -5.280 2.893 -6.752 1.00 0.00 H new ATOM 0 HA SER B 9 -4.109 0.397 -7.443 1.00 0.00 H new ATOM 0 HB2 SER B 9 -3.736 2.967 -9.035 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.999 1.345 -9.645 1.00 0.00 H new ATOM 0 HG SER B 9 -5.928 2.648 -9.756 1.00 0.00 H new ATOM 449 N ASP B 10 -1.943 2.748 -6.734 1.00 0.00 N ATOM 450 CA ASP B 10 -0.467 2.914 -6.576 1.00 0.00 C ATOM 451 C ASP B 10 0.055 2.014 -5.443 1.00 0.00 C ATOM 452 O ASP B 10 1.137 1.470 -5.532 1.00 0.00 O ATOM 453 CB ASP B 10 -0.131 4.374 -6.304 1.00 0.00 C ATOM 454 CG ASP B 10 -0.921 5.261 -7.271 1.00 0.00 C ATOM 455 OD1 ASP B 10 -0.766 5.080 -8.467 1.00 0.00 O ATOM 456 OD2 ASP B 10 -1.667 6.103 -6.801 1.00 0.00 O ATOM 0 H ASP B 10 -2.520 3.518 -6.394 1.00 0.00 H new ATOM 0 HA ASP B 10 0.023 2.613 -7.502 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.377 4.630 -5.273 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.939 4.543 -6.428 1.00 0.00 H new ATOM 461 N LEU B 11 -0.707 1.814 -4.397 1.00 0.00 N ATOM 462 CA LEU B 11 -0.241 0.907 -3.301 1.00 0.00 C ATOM 463 C LEU B 11 -0.421 -0.520 -3.772 1.00 0.00 C ATOM 464 O LEU B 11 0.214 -1.430 -3.289 1.00 0.00 O ATOM 465 CB LEU B 11 -1.082 1.108 -2.048 1.00 0.00 C ATOM 466 CG LEU B 11 -0.310 1.973 -1.057 1.00 0.00 C ATOM 467 CD1 LEU B 11 0.244 3.205 -1.769 1.00 0.00 C ATOM 468 CD2 LEU B 11 -1.249 2.408 0.065 1.00 0.00 C ATOM 0 H LEU B 11 -1.625 2.235 -4.254 1.00 0.00 H new ATOM 0 HA LEU B 11 0.801 1.124 -3.067 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.029 1.584 -2.304 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.321 0.144 -1.598 1.00 0.00 H new ATOM 0 HG LEU B 11 0.519 1.400 -0.641 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.795 3.820 -1.057 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.912 2.892 -2.571 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.579 3.784 -2.188 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.703 3.027 0.777 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.076 2.981 -0.354 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.640 1.527 0.575 1.00 0.00 H new ATOM 480 N VAL B 12 -1.297 -0.705 -4.714 1.00 0.00 N ATOM 481 CA VAL B 12 -1.562 -2.057 -5.256 1.00 0.00 C ATOM 482 C VAL B 12 -0.420 -2.443 -6.207 1.00 0.00 C ATOM 483 O VAL B 12 0.052 -3.562 -6.203 1.00 0.00 O ATOM 484 CB VAL B 12 -2.902 -2.010 -5.997 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.964 -3.118 -7.050 1.00 0.00 C ATOM 486 CG2 VAL B 12 -4.038 -2.207 -4.991 1.00 0.00 C ATOM 0 H VAL B 12 -1.850 0.040 -5.138 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.614 -2.803 -4.463 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.002 -1.044 -6.492 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.921 -3.073 -7.569 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.155 -2.983 -7.768 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.860 -4.088 -6.564 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.995 -2.175 -5.512 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.925 -3.173 -4.499 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.004 -1.414 -4.244 1.00 0.00 H new ATOM 496 N GLU B 13 0.043 -1.516 -7.004 1.00 0.00 N ATOM 497 CA GLU B 13 1.171 -1.823 -7.928 1.00 0.00 C ATOM 498 C GLU B 13 2.418 -2.018 -7.080 1.00 0.00 C ATOM 499 O GLU B 13 3.166 -2.967 -7.237 1.00 0.00 O ATOM 500 CB GLU B 13 1.387 -0.656 -8.895 1.00 0.00 C ATOM 501 CG GLU B 13 0.359 -0.726 -10.026 1.00 0.00 C ATOM 502 CD GLU B 13 0.460 0.535 -10.886 1.00 0.00 C ATOM 503 OE1 GLU B 13 0.024 1.578 -10.427 1.00 0.00 O ATOM 504 OE2 GLU B 13 0.974 0.437 -11.989 1.00 0.00 O ATOM 0 H GLU B 13 -0.312 -0.561 -7.054 1.00 0.00 H new ATOM 0 HA GLU B 13 0.953 -2.718 -8.510 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.293 0.291 -8.364 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.396 -0.693 -9.305 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.535 -1.611 -10.637 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.646 -0.818 -9.613 1.00 0.00 H new ATOM 511 N ALA B 14 2.623 -1.135 -6.154 1.00 0.00 N ATOM 512 CA ALA B 14 3.790 -1.269 -5.255 1.00 0.00 C ATOM 513 C ALA B 14 3.554 -2.503 -4.396 1.00 0.00 C ATOM 514 O ALA B 14 4.474 -3.175 -3.987 1.00 0.00 O ATOM 515 CB ALA B 14 3.911 -0.027 -4.368 1.00 0.00 C ATOM 0 H ALA B 14 2.030 -0.323 -5.980 1.00 0.00 H new ATOM 0 HA ALA B 14 4.713 -1.366 -5.827 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.773 -0.133 -3.709 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.040 0.856 -4.994 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.007 0.082 -3.769 1.00 0.00 H new ATOM 521 N LEU B 15 2.310 -2.821 -4.158 1.00 0.00 N ATOM 522 CA LEU B 15 1.981 -4.033 -3.353 1.00 0.00 C ATOM 523 C LEU B 15 2.633 -5.228 -4.046 1.00 0.00 C ATOM 524 O LEU B 15 2.968 -6.220 -3.435 1.00 0.00 O ATOM 525 CB LEU B 15 0.453 -4.245 -3.365 1.00 0.00 C ATOM 526 CG LEU B 15 -0.130 -4.461 -1.959 1.00 0.00 C ATOM 527 CD1 LEU B 15 0.849 -5.225 -1.079 1.00 0.00 C ATOM 528 CD2 LEU B 15 -0.451 -3.117 -1.312 1.00 0.00 C ATOM 0 H LEU B 15 1.504 -2.291 -4.488 1.00 0.00 H new ATOM 0 HA LEU B 15 2.333 -3.923 -2.327 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.026 -3.379 -3.823 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.215 -5.107 -3.988 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.044 -5.046 -2.058 1.00 0.00 H new ATOM 0 HD11 LEU B 15 0.415 -5.366 -0.089 1.00 0.00 H new ATOM 0 HD12 LEU B 15 1.057 -6.197 -1.526 1.00 0.00 H new ATOM 0 HD13 LEU B 15 1.777 -4.660 -0.991 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.863 -3.282 -0.317 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.460 -2.524 -1.234 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.180 -2.584 -1.923 1.00 0.00 H new ATOM 540 N TYR B 16 2.800 -5.127 -5.335 1.00 0.00 N ATOM 541 CA TYR B 16 3.425 -6.230 -6.111 1.00 0.00 C ATOM 542 C TYR B 16 4.931 -6.206 -5.845 1.00 0.00 C ATOM 543 O TYR B 16 5.530 -7.207 -5.505 1.00 0.00 O ATOM 544 CB TYR B 16 3.123 -6.012 -7.610 1.00 0.00 C ATOM 545 CG TYR B 16 4.327 -6.340 -8.471 1.00 0.00 C ATOM 546 CD1 TYR B 16 4.940 -7.595 -8.373 1.00 0.00 C ATOM 547 CD2 TYR B 16 4.827 -5.384 -9.367 1.00 0.00 C ATOM 548 CE1 TYR B 16 6.053 -7.896 -9.172 1.00 0.00 C ATOM 549 CE2 TYR B 16 5.939 -5.685 -10.165 1.00 0.00 C ATOM 550 CZ TYR B 16 6.552 -6.940 -10.067 1.00 0.00 C ATOM 551 OH TYR B 16 7.646 -7.237 -10.854 1.00 0.00 O ATOM 0 H TYR B 16 2.526 -4.316 -5.889 1.00 0.00 H new ATOM 0 HA TYR B 16 3.027 -7.200 -5.815 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.280 -6.636 -7.907 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.827 -4.976 -7.776 1.00 0.00 H new ATOM 0 HD1 TYR B 16 4.556 -8.331 -7.682 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.355 -4.416 -9.442 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.525 -8.864 -9.097 1.00 0.00 H new ATOM 0 HE2 TYR B 16 6.323 -4.949 -10.856 1.00 0.00 H new ATOM 0 HH TYR B 16 7.862 -6.466 -11.419 1.00 0.00 H new ATOM 561 N LEU B 17 5.541 -5.064 -5.993 1.00 0.00 N ATOM 562 CA LEU B 17 7.005 -4.968 -5.746 1.00 0.00 C ATOM 563 C LEU B 17 7.260 -4.876 -4.239 1.00 0.00 C ATOM 564 O LEU B 17 8.383 -4.735 -3.799 1.00 0.00 O ATOM 565 CB LEU B 17 7.556 -3.716 -6.436 1.00 0.00 C ATOM 566 CG LEU B 17 9.034 -3.542 -6.084 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.769 -4.865 -6.310 1.00 0.00 C ATOM 568 CD2 LEU B 17 9.648 -2.459 -6.975 1.00 0.00 C ATOM 0 H LEU B 17 5.089 -4.194 -6.274 1.00 0.00 H new ATOM 0 HA LEU B 17 7.503 -5.851 -6.146 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.437 -3.802 -7.516 1.00 0.00 H new ATOM 0 HB3 LEU B 17 6.992 -2.838 -6.122 1.00 0.00 H new ATOM 0 HG LEU B 17 9.127 -3.247 -5.039 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.823 -4.743 -6.060 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.332 -5.637 -5.676 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.676 -5.159 -7.356 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.701 -2.335 -6.724 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.556 -2.753 -8.021 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.124 -1.517 -6.816 1.00 0.00 H new ATOM 580 N VAL B 18 6.230 -4.946 -3.439 1.00 0.00 N ATOM 581 CA VAL B 18 6.437 -4.850 -1.969 1.00 0.00 C ATOM 582 C VAL B 18 6.284 -6.219 -1.316 1.00 0.00 C ATOM 583 O VAL B 18 7.060 -6.617 -0.470 1.00 0.00 O ATOM 584 CB VAL B 18 5.404 -3.882 -1.368 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.133 -4.617 -0.967 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.995 -3.245 -0.128 1.00 0.00 C ATOM 0 H VAL B 18 5.262 -5.065 -3.739 1.00 0.00 H new ATOM 0 HA VAL B 18 7.446 -4.481 -1.782 1.00 0.00 H new ATOM 0 HB VAL B 18 5.158 -3.131 -2.119 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.420 -3.908 -0.545 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.695 -5.093 -1.845 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.372 -5.377 -0.223 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.271 -2.556 0.307 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.240 -4.020 0.598 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.900 -2.699 -0.395 1.00 0.00 H new ATOM 596 N CYS B 19 5.254 -6.913 -1.675 1.00 0.00 N ATOM 597 CA CYS B 19 4.990 -8.232 -1.054 1.00 0.00 C ATOM 598 C CYS B 19 5.354 -9.371 -2.008 1.00 0.00 C ATOM 599 O CYS B 19 6.289 -10.112 -1.775 1.00 0.00 O ATOM 600 CB CYS B 19 3.504 -8.326 -0.703 1.00 0.00 C ATOM 601 SG CYS B 19 3.206 -7.512 0.881 1.00 0.00 S ATOM 0 H CYS B 19 4.575 -6.623 -2.379 1.00 0.00 H new ATOM 0 HA CYS B 19 5.602 -8.325 -0.157 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.905 -7.857 -1.483 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.197 -9.371 -0.650 1.00 0.00 H new ATOM 606 N GLY B 20 4.608 -9.538 -3.068 1.00 0.00 N ATOM 607 CA GLY B 20 4.903 -10.651 -4.011 1.00 0.00 C ATOM 608 C GLY B 20 4.684 -11.980 -3.284 1.00 0.00 C ATOM 609 O GLY B 20 5.354 -12.961 -3.542 1.00 0.00 O ATOM 0 H GLY B 20 3.811 -8.953 -3.319 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.255 -10.587 -4.885 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.930 -10.581 -4.369 1.00 0.00 H new ATOM 613 N GLU B 21 3.752 -12.014 -2.365 1.00 0.00 N ATOM 614 CA GLU B 21 3.490 -13.271 -1.608 1.00 0.00 C ATOM 615 C GLU B 21 2.323 -14.034 -2.246 1.00 0.00 C ATOM 616 O GLU B 21 1.405 -14.455 -1.572 1.00 0.00 O ATOM 617 CB GLU B 21 3.140 -12.929 -0.155 1.00 0.00 C ATOM 618 CG GLU B 21 3.090 -14.216 0.671 1.00 0.00 C ATOM 619 CD GLU B 21 3.788 -13.994 2.013 1.00 0.00 C ATOM 620 OE1 GLU B 21 4.525 -13.027 2.123 1.00 0.00 O ATOM 621 OE2 GLU B 21 3.576 -14.795 2.909 1.00 0.00 O ATOM 0 H GLU B 21 3.162 -11.223 -2.108 1.00 0.00 H new ATOM 0 HA GLU B 21 4.383 -13.895 -1.634 1.00 0.00 H new ATOM 0 HB2 GLU B 21 3.883 -12.247 0.259 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.178 -12.418 -0.111 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.055 -14.515 0.834 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.575 -15.027 0.128 1.00 0.00 H new ATOM 628 N ARG B 22 2.356 -14.222 -3.537 1.00 0.00 N ATOM 629 CA ARG B 22 1.254 -14.967 -4.215 1.00 0.00 C ATOM 630 C ARG B 22 -0.055 -14.183 -4.107 1.00 0.00 C ATOM 631 O ARG B 22 -1.124 -14.712 -4.337 1.00 0.00 O ATOM 632 CB ARG B 22 1.076 -16.333 -3.550 1.00 0.00 C ATOM 633 CG ARG B 22 1.631 -17.424 -4.467 1.00 0.00 C ATOM 634 CD ARG B 22 2.745 -18.179 -3.742 1.00 0.00 C ATOM 635 NE ARG B 22 2.145 -19.177 -2.812 1.00 0.00 N ATOM 636 CZ ARG B 22 2.648 -19.339 -1.618 1.00 0.00 C ATOM 637 NH1 ARG B 22 3.939 -19.454 -1.465 1.00 0.00 N ATOM 638 NH2 ARG B 22 1.863 -19.390 -0.576 1.00 0.00 N ATOM 0 H ARG B 22 3.099 -13.892 -4.153 1.00 0.00 H new ATOM 0 HA ARG B 22 1.510 -15.097 -5.266 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.593 -16.352 -2.591 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.021 -16.516 -3.347 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.836 -18.113 -4.753 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.015 -16.981 -5.386 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.389 -18.680 -4.464 1.00 0.00 H new ATOM 0 HD3 ARG B 22 3.372 -17.480 -3.188 1.00 0.00 H new ATOM 0 HE ARG B 22 1.342 -19.733 -3.108 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.554 -19.417 -2.278 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.333 -19.581 -0.533 1.00 0.00 H new ATOM 0 HH21 ARG B 22 0.853 -19.303 -0.693 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.259 -19.517 0.355 1.00 0.00 H new ATOM 652 N GLY B 23 0.013 -12.930 -3.761 1.00 0.00 N ATOM 653 CA GLY B 23 -1.237 -12.128 -3.644 1.00 0.00 C ATOM 654 C GLY B 23 -0.981 -10.913 -2.757 1.00 0.00 C ATOM 655 O GLY B 23 -0.004 -10.851 -2.039 1.00 0.00 O ATOM 0 H GLY B 23 0.876 -12.427 -3.555 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.570 -11.807 -4.631 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.035 -12.738 -3.221 1.00 0.00 H new ATOM 659 N PHE B 24 -1.851 -9.945 -2.799 1.00 0.00 N ATOM 660 CA PHE B 24 -1.650 -8.738 -1.954 1.00 0.00 C ATOM 661 C PHE B 24 -2.975 -7.984 -1.810 1.00 0.00 C ATOM 662 O PHE B 24 -3.369 -7.224 -2.671 1.00 0.00 O ATOM 663 CB PHE B 24 -0.601 -7.823 -2.592 1.00 0.00 C ATOM 664 CG PHE B 24 -0.601 -7.973 -4.099 1.00 0.00 C ATOM 665 CD1 PHE B 24 -1.794 -8.229 -4.793 1.00 0.00 C ATOM 666 CD2 PHE B 24 0.602 -7.847 -4.804 1.00 0.00 C ATOM 667 CE1 PHE B 24 -1.780 -8.357 -6.188 1.00 0.00 C ATOM 668 CE2 PHE B 24 0.615 -7.974 -6.199 1.00 0.00 C ATOM 669 CZ PHE B 24 -0.576 -8.229 -6.891 1.00 0.00 C ATOM 0 H PHE B 24 -2.690 -9.937 -3.380 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.301 -9.046 -0.968 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -0.806 -6.786 -2.325 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.386 -8.064 -2.198 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.723 -8.327 -4.251 1.00 0.00 H new ATOM 0 HD2 PHE B 24 1.521 -7.652 -4.272 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -2.698 -8.554 -6.721 1.00 0.00 H new ATOM 0 HE2 PHE B 24 1.544 -7.875 -6.741 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.565 -8.327 -7.967 1.00 0.00 H new ATOM 679 N PHE B 25 -3.670 -8.192 -0.728 1.00 0.00 N ATOM 680 CA PHE B 25 -4.972 -7.494 -0.541 1.00 0.00 C ATOM 681 C PHE B 25 -4.795 -6.292 0.402 1.00 0.00 C ATOM 682 O PHE B 25 -5.111 -6.345 1.573 1.00 0.00 O ATOM 683 CB PHE B 25 -6.010 -8.491 0.016 1.00 0.00 C ATOM 684 CG PHE B 25 -5.798 -8.722 1.497 1.00 0.00 C ATOM 685 CD1 PHE B 25 -4.714 -9.490 1.949 1.00 0.00 C ATOM 686 CD2 PHE B 25 -6.692 -8.164 2.421 1.00 0.00 C ATOM 687 CE1 PHE B 25 -4.526 -9.695 3.324 1.00 0.00 C ATOM 688 CE2 PHE B 25 -6.502 -8.368 3.794 1.00 0.00 C ATOM 689 CZ PHE B 25 -5.420 -9.134 4.245 1.00 0.00 C ATOM 0 H PHE B 25 -3.395 -8.813 0.033 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.330 -7.118 -1.499 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.016 -8.108 -0.156 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.933 -9.438 -0.518 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -4.025 -9.923 1.239 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.529 -7.576 2.074 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -3.692 -10.286 3.673 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.190 -7.934 4.505 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.275 -9.292 5.303 1.00 0.00 H new ATOM 699 N TYR B 26 -4.295 -5.193 -0.098 1.00 0.00 N ATOM 700 CA TYR B 26 -4.118 -4.008 0.787 1.00 0.00 C ATOM 701 C TYR B 26 -5.492 -3.596 1.331 1.00 0.00 C ATOM 702 O TYR B 26 -6.516 -3.966 0.792 1.00 0.00 O ATOM 703 CB TYR B 26 -3.444 -2.861 0.005 1.00 0.00 C ATOM 704 CG TYR B 26 -4.465 -1.892 -0.547 1.00 0.00 C ATOM 705 CD1 TYR B 26 -5.600 -2.370 -1.212 1.00 0.00 C ATOM 706 CD2 TYR B 26 -4.268 -0.513 -0.398 1.00 0.00 C ATOM 707 CE1 TYR B 26 -6.541 -1.468 -1.726 1.00 0.00 C ATOM 708 CE2 TYR B 26 -5.207 0.389 -0.912 1.00 0.00 C ATOM 709 CZ TYR B 26 -6.345 -0.088 -1.577 1.00 0.00 C ATOM 710 OH TYR B 26 -7.271 0.800 -2.086 1.00 0.00 O ATOM 0 H TYR B 26 -4.005 -5.066 -1.068 1.00 0.00 H new ATOM 0 HA TYR B 26 -3.468 -4.251 1.627 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -2.753 -2.330 0.660 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -2.854 -3.274 -0.813 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.750 -3.433 -1.329 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.391 -0.146 0.114 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -7.418 -1.836 -2.237 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -5.055 1.452 -0.796 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.052 1.708 -1.788 1.00 0.00 H new ATOM 720 N THR B 27 -5.527 -2.869 2.411 1.00 0.00 N ATOM 721 CA THR B 27 -6.840 -2.477 3.004 1.00 0.00 C ATOM 722 C THR B 27 -7.445 -1.278 2.269 1.00 0.00 C ATOM 723 O THR B 27 -6.813 -0.642 1.449 1.00 0.00 O ATOM 724 CB THR B 27 -6.643 -2.110 4.477 1.00 0.00 C ATOM 725 OG1 THR B 27 -6.383 -0.718 4.584 1.00 0.00 O ATOM 726 CG2 THR B 27 -5.464 -2.896 5.048 1.00 0.00 C ATOM 0 H THR B 27 -4.706 -2.528 2.910 1.00 0.00 H new ATOM 0 HA THR B 27 -7.521 -3.322 2.909 1.00 0.00 H new ATOM 0 HB THR B 27 -7.545 -2.357 5.037 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.258 -0.480 5.526 1.00 0.00 H new ATOM 0 HG21 THR B 27 -5.325 -2.633 6.097 1.00 0.00 H new ATOM 0 HG22 THR B 27 -5.664 -3.964 4.965 1.00 0.00 H new ATOM 0 HG23 THR B 27 -4.560 -2.652 4.490 1.00 0.00 H new ATOM 734 N LYS B 28 -8.676 -0.971 2.584 1.00 0.00 N ATOM 735 CA LYS B 28 -9.375 0.183 1.950 1.00 0.00 C ATOM 736 C LYS B 28 -9.899 1.088 3.069 1.00 0.00 C ATOM 737 O LYS B 28 -10.288 0.601 4.111 1.00 0.00 O ATOM 738 CB LYS B 28 -10.548 -0.343 1.113 1.00 0.00 C ATOM 739 CG LYS B 28 -11.308 0.825 0.484 1.00 0.00 C ATOM 740 CD LYS B 28 -12.585 0.307 -0.181 1.00 0.00 C ATOM 741 CE LYS B 28 -13.798 0.717 0.655 1.00 0.00 C ATOM 742 NZ LYS B 28 -14.495 -0.504 1.152 1.00 0.00 N ATOM 0 H LYS B 28 -9.236 -1.482 3.267 1.00 0.00 H new ATOM 0 HA LYS B 28 -8.698 0.741 1.303 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -10.179 -1.009 0.333 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -11.220 -0.928 1.741 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -11.557 1.563 1.246 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -10.680 1.326 -0.252 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -12.672 0.711 -1.190 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -12.544 -0.778 -0.275 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -13.482 1.336 1.495 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -14.480 1.319 0.055 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -15.320 -0.226 1.721 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -14.809 -1.078 0.343 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -13.842 -1.062 1.739 1.00 0.00 H new