USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 307 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: B 3 ASN : amide:sc= 0 X(o=0.07,f=-0.15) USER MOD Set 1.2: B 5 HIS :FLIP no HD1:sc= 0.0701 F(o=-1.2,f=0.07) USER MOD Set 2.1: A 12 SER OG : rot -160:sc= -0.914 USER MOD Set 2.2: A 15 GLN : amide:sc= -0.0479 K(o=-0.96,f=-2.8) USER MOD Single : A 5 GLN : amide:sc= -0.291 K(o=-0.29,f=-1.6!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0457 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.805 X(o=-0.8,f=-0.75) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN :FLIP amide:sc= -1.71 F(o=-5.6!,f=-1.7) USER MOD Single : B 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= -0.0117 X(o=-0.012,f=0) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0256 USER MOD Single : B 10 HIS : no HD1:sc= -0.0909 X(o=-0.091,f=-0.0043) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 60 N GLN A 5 -5.777 5.431 -6.983 1.00 0.00 N ATOM 61 CA GLN A 5 -6.350 6.528 -7.742 1.00 0.00 C ATOM 62 C GLN A 5 -5.571 7.835 -7.523 1.00 0.00 C ATOM 63 O GLN A 5 -6.153 8.914 -7.580 1.00 0.00 O ATOM 64 CB GLN A 5 -7.850 6.728 -7.544 1.00 0.00 C ATOM 65 CG GLN A 5 -8.490 7.310 -8.814 1.00 0.00 C ATOM 66 CD GLN A 5 -9.341 8.540 -8.496 1.00 0.00 C ATOM 67 OE1 GLN A 5 -9.738 8.788 -7.370 1.00 0.00 O ATOM 68 NE2 GLN A 5 -9.603 9.301 -9.557 1.00 0.00 N ATOM 0 HA GLN A 5 -6.243 6.232 -8.786 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -8.320 5.776 -7.297 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -8.025 7.398 -6.702 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -7.710 7.580 -9.526 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.109 6.551 -9.292 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.241 9.039 -10.474 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.165 10.146 -9.452 1.00 0.00 H new ATOM 77 N CYS A 6 -4.267 7.694 -7.327 1.00 0.00 N ATOM 78 CA CYS A 6 -3.375 8.822 -7.174 1.00 0.00 C ATOM 79 C CYS A 6 -3.265 9.395 -5.764 1.00 0.00 C ATOM 80 O CYS A 6 -3.316 10.617 -5.573 1.00 0.00 O ATOM 81 CB CYS A 6 -3.670 9.945 -8.197 1.00 0.00 C ATOM 82 SG CYS A 6 -3.867 9.270 -9.878 1.00 0.00 S ATOM 0 H CYS A 6 -3.802 6.788 -7.270 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.395 8.394 -7.383 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -4.577 10.476 -7.907 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.858 10.672 -8.187 1.00 0.00 H new ATOM 87 N CYS A 7 -3.053 8.512 -4.800 1.00 0.00 N ATOM 88 CA CYS A 7 -2.884 8.925 -3.416 1.00 0.00 C ATOM 89 C CYS A 7 -4.228 9.440 -2.899 1.00 0.00 C ATOM 90 O CYS A 7 -4.363 10.614 -2.560 1.00 0.00 O ATOM 91 CB CYS A 7 -1.764 9.956 -3.266 1.00 0.00 C ATOM 92 SG CYS A 7 -1.391 10.211 -1.492 1.00 0.00 S ATOM 0 H CYS A 7 -2.994 7.505 -4.951 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.576 8.072 -2.811 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.871 9.615 -3.790 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.062 10.899 -3.724 1.00 0.00 H new ATOM 97 N THR A 8 -5.194 8.529 -2.865 1.00 0.00 N ATOM 98 CA THR A 8 -6.531 8.879 -2.431 1.00 0.00 C ATOM 99 C THR A 8 -6.630 9.445 -1.015 1.00 0.00 C ATOM 100 O THR A 8 -7.561 10.219 -0.748 1.00 0.00 O ATOM 101 CB THR A 8 -7.443 7.654 -2.625 1.00 0.00 C ATOM 102 OG1 THR A 8 -6.922 6.694 -1.711 1.00 0.00 O ATOM 103 CG2 THR A 8 -7.303 6.990 -3.992 1.00 0.00 C ATOM 0 H THR A 8 -5.073 7.552 -3.131 1.00 0.00 H new ATOM 0 HA THR A 8 -6.862 9.709 -3.055 1.00 0.00 H new ATOM 0 HB THR A 8 -8.480 7.964 -2.499 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.450 5.870 -1.765 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.977 6.135 -4.052 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.556 7.707 -4.773 1.00 0.00 H new ATOM 0 HG23 THR A 8 -6.276 6.652 -4.129 1.00 0.00 H new ATOM 111 N SER A 9 -5.722 9.042 -0.132 1.00 0.00 N ATOM 112 CA SER A 9 -5.779 9.490 1.248 1.00 0.00 C ATOM 113 C SER A 9 -4.478 10.026 1.844 1.00 0.00 C ATOM 114 O SER A 9 -4.328 11.236 2.069 1.00 0.00 O ATOM 115 CB SER A 9 -6.392 8.376 2.132 1.00 0.00 C ATOM 116 OG SER A 9 -5.713 7.133 2.037 1.00 0.00 O ATOM 0 H SER A 9 -4.948 8.413 -0.347 1.00 0.00 H new ATOM 0 HA SER A 9 -6.422 10.370 1.234 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.386 8.705 3.171 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.435 8.233 1.849 1.00 0.00 H new ATOM 0 HG SER A 9 -6.149 6.477 2.620 1.00 0.00 H new ATOM 122 N ILE A 10 -3.563 9.110 2.147 1.00 0.00 N ATOM 123 CA ILE A 10 -2.312 9.478 2.786 1.00 0.00 C ATOM 124 C ILE A 10 -1.077 8.864 2.133 1.00 0.00 C ATOM 125 O ILE A 10 0.041 9.318 2.388 1.00 0.00 O ATOM 126 CB ILE A 10 -2.416 9.179 4.295 1.00 0.00 C ATOM 127 CG1 ILE A 10 -3.498 10.050 4.938 1.00 0.00 C ATOM 128 CG2 ILE A 10 -1.081 9.301 5.025 1.00 0.00 C ATOM 129 CD1 ILE A 10 -4.737 9.221 5.285 1.00 0.00 C ATOM 0 H ILE A 10 -3.667 8.113 1.960 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.161 10.548 2.646 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.708 8.133 4.395 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.104 10.517 5.841 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.774 10.855 4.257 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.223 9.078 6.083 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.367 8.596 4.598 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.698 10.316 4.916 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.490 9.865 5.740 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.142 8.775 4.377 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.463 8.432 5.985 1.00 0.00 H new ATOM 141 N CYS A 11 -1.294 7.855 1.303 1.00 0.00 N ATOM 142 CA CYS A 11 -0.223 7.162 0.615 1.00 0.00 C ATOM 143 C CYS A 11 0.961 6.947 1.569 1.00 0.00 C ATOM 144 O CYS A 11 1.978 7.632 1.472 1.00 0.00 O ATOM 145 CB CYS A 11 0.233 7.800 -0.700 1.00 0.00 C ATOM 146 SG CYS A 11 0.155 9.625 -0.666 1.00 0.00 S ATOM 0 H CYS A 11 -2.224 7.494 1.089 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.642 6.202 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.255 7.489 -0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.390 7.429 -1.514 1.00 0.00 H new ATOM 151 N SER A 12 0.791 5.978 2.456 1.00 0.00 N ATOM 152 CA SER A 12 1.837 5.628 3.407 1.00 0.00 C ATOM 153 C SER A 12 2.544 4.365 2.898 1.00 0.00 C ATOM 154 O SER A 12 1.900 3.340 2.683 1.00 0.00 O ATOM 155 CB SER A 12 1.275 5.440 4.816 1.00 0.00 C ATOM 156 OG SER A 12 0.006 4.787 4.804 1.00 0.00 O ATOM 0 H SER A 12 -0.059 5.421 2.538 1.00 0.00 H new ATOM 0 HA SER A 12 2.558 6.442 3.480 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.977 4.856 5.411 1.00 0.00 H new ATOM 0 HB3 SER A 12 1.178 6.412 5.300 1.00 0.00 H new ATOM 0 HG SER A 12 -0.460 4.962 5.648 1.00 0.00 H new ATOM 162 N LEU A 13 3.844 4.500 2.667 1.00 0.00 N ATOM 163 CA LEU A 13 4.618 3.410 2.103 1.00 0.00 C ATOM 164 C LEU A 13 4.685 2.156 2.978 1.00 0.00 C ATOM 165 O LEU A 13 4.693 1.042 2.442 1.00 0.00 O ATOM 166 CB LEU A 13 6.010 3.889 1.651 1.00 0.00 C ATOM 167 CG LEU A 13 6.108 5.334 1.168 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.678 6.253 2.251 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.909 5.420 -0.137 1.00 0.00 C ATOM 0 H LEU A 13 4.378 5.347 2.861 1.00 0.00 H new ATOM 0 HA LEU A 13 4.069 3.088 1.218 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.702 3.759 2.483 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.351 3.236 0.847 1.00 0.00 H new ATOM 0 HG LEU A 13 5.098 5.686 0.958 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.733 7.273 1.871 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.031 6.227 3.128 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.677 5.914 2.527 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.965 6.459 -0.462 1.00 0.00 H new ATOM 0 HD22 LEU A 13 7.916 5.036 0.028 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.416 4.826 -0.906 1.00 0.00 H new ATOM 181 N TYR A 14 4.739 2.369 4.288 1.00 0.00 N ATOM 182 CA TYR A 14 4.800 1.234 5.193 1.00 0.00 C ATOM 183 C TYR A 14 3.485 0.448 5.130 1.00 0.00 C ATOM 184 O TYR A 14 3.455 -0.759 5.365 1.00 0.00 O ATOM 185 CB TYR A 14 5.056 1.739 6.609 1.00 0.00 C ATOM 186 CG TYR A 14 5.055 0.614 7.655 1.00 0.00 C ATOM 187 CD1 TYR A 14 6.114 -0.269 7.711 1.00 0.00 C ATOM 188 CD2 TYR A 14 3.989 0.471 8.518 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.102 -1.345 8.667 1.00 0.00 C ATOM 190 CE2 TYR A 14 3.977 -0.607 9.474 1.00 0.00 C ATOM 191 CZ TYR A 14 5.035 -1.461 9.502 1.00 0.00 C ATOM 192 OH TYR A 14 5.022 -2.482 10.400 1.00 0.00 O ATOM 0 H TYR A 14 4.742 3.286 4.734 1.00 0.00 H new ATOM 0 HA TYR A 14 5.612 0.569 4.899 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.016 2.254 6.638 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.293 2.472 6.871 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.951 -0.153 7.038 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.164 1.166 8.477 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.923 -2.045 8.720 1.00 0.00 H new ATOM 0 HE2 TYR A 14 3.147 -0.734 10.153 1.00 0.00 H new ATOM 0 HH TYR A 14 4.199 -2.440 10.931 1.00 0.00 H new ATOM 202 N GLN A 15 2.428 1.169 4.783 1.00 0.00 N ATOM 203 CA GLN A 15 1.112 0.565 4.677 1.00 0.00 C ATOM 204 C GLN A 15 0.981 -0.324 3.443 1.00 0.00 C ATOM 205 O GLN A 15 0.244 -1.315 3.482 1.00 0.00 O ATOM 206 CB GLN A 15 0.024 1.649 4.688 1.00 0.00 C ATOM 207 CG GLN A 15 -0.627 1.745 6.067 1.00 0.00 C ATOM 208 CD GLN A 15 -1.857 2.655 6.048 1.00 0.00 C ATOM 209 OE1 GLN A 15 -2.223 3.230 5.038 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.471 2.750 7.226 1.00 0.00 N ATOM 0 H GLN A 15 2.457 2.166 4.572 1.00 0.00 H new ATOM 0 HA GLN A 15 0.978 -0.079 5.546 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.459 2.611 4.418 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.733 1.420 3.938 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.916 0.749 6.404 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.098 2.127 6.786 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.110 2.240 8.032 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.303 3.333 7.322 1.00 0.00 H new ATOM 219 N LEU A 16 1.682 0.057 2.384 1.00 0.00 N ATOM 220 CA LEU A 16 1.599 -0.720 1.145 1.00 0.00 C ATOM 221 C LEU A 16 2.424 -1.998 1.292 1.00 0.00 C ATOM 222 O LEU A 16 2.192 -2.965 0.561 1.00 0.00 O ATOM 223 CB LEU A 16 1.853 0.148 -0.084 1.00 0.00 C ATOM 224 CG LEU A 16 2.979 -0.241 -1.044 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.695 0.320 -2.447 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.351 0.198 -0.538 1.00 0.00 C ATOM 0 H LEU A 16 2.296 0.871 2.350 1.00 0.00 H new ATOM 0 HA LEU A 16 0.583 -1.070 0.963 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.928 0.184 -0.659 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.052 1.162 0.264 1.00 0.00 H new ATOM 0 HG LEU A 16 3.005 -1.329 -1.100 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.503 0.037 -3.122 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.754 -0.086 -2.817 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.627 1.407 -2.397 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.116 -0.101 -1.255 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.366 1.282 -0.422 1.00 0.00 H new ATOM 0 HD23 LEU A 16 4.551 -0.273 0.425 1.00 0.00 H new ATOM 238 N GLU A 17 3.337 -1.981 2.253 1.00 0.00 N ATOM 239 CA GLU A 17 4.169 -3.153 2.492 1.00 0.00 C ATOM 240 C GLU A 17 3.365 -4.254 3.189 1.00 0.00 C ATOM 241 O GLU A 17 3.773 -5.416 3.199 1.00 0.00 O ATOM 242 CB GLU A 17 5.423 -2.791 3.290 1.00 0.00 C ATOM 243 CG GLU A 17 6.688 -3.052 2.469 1.00 0.00 C ATOM 244 CD GLU A 17 7.377 -1.742 2.084 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.647 -0.735 1.948 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.618 -1.773 1.935 1.00 0.00 O ATOM 0 H GLU A 17 3.519 -1.188 2.868 1.00 0.00 H new ATOM 0 HA GLU A 17 4.498 -3.536 1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.383 -1.741 3.580 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.455 -3.375 4.210 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.376 -3.673 3.043 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.432 -3.610 1.568 1.00 0.00 H new ATOM 253 N ASN A 18 2.236 -3.852 3.761 1.00 0.00 N ATOM 254 CA ASN A 18 1.388 -4.787 4.477 1.00 0.00 C ATOM 255 C ASN A 18 0.549 -5.646 3.530 1.00 0.00 C ATOM 256 O ASN A 18 0.027 -6.681 3.953 1.00 0.00 O ATOM 257 CB ASN A 18 0.431 -4.077 5.437 1.00 0.00 C ATOM 258 CG ASN A 18 -1.027 -4.291 5.021 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.742 -5.115 5.567 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.426 -3.502 4.027 1.00 0.00 N ATOM 0 H ASN A 18 1.892 -2.892 3.742 1.00 0.00 H new ATOM 0 HA ASN A 18 2.072 -5.421 5.040 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.582 -4.452 6.449 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.654 -3.010 5.455 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -2.382 -3.566 3.678 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.776 -2.833 3.614 1.00 0.00 H new ATOM 267 N TYR A 19 0.459 -5.208 2.278 1.00 0.00 N ATOM 268 CA TYR A 19 -0.279 -5.978 1.293 1.00 0.00 C ATOM 269 C TYR A 19 0.511 -7.244 0.917 1.00 0.00 C ATOM 270 O TYR A 19 -0.054 -8.207 0.397 1.00 0.00 O ATOM 271 CB TYR A 19 -0.441 -5.122 0.040 1.00 0.00 C ATOM 272 CG TYR A 19 -1.051 -3.727 0.224 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.013 -3.495 1.184 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.615 -2.690 -0.582 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.564 -2.173 1.346 1.00 0.00 C ATOM 276 CE2 TYR A 19 -1.170 -1.371 -0.423 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.110 -1.176 0.540 1.00 0.00 C ATOM 278 OH TYR A 19 -2.579 0.084 0.741 1.00 0.00 O ATOM 0 H TYR A 19 0.878 -4.345 1.931 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.248 -6.262 1.703 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.541 -5.005 -0.419 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.061 -5.672 -0.668 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.353 -4.303 1.814 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.142 -2.870 -1.331 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.321 -1.978 2.091 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.847 -0.556 -1.054 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.167 0.693 0.093 1.00 0.00 H new ATOM 288 N CYS A 20 1.808 -7.201 1.187 1.00 0.00 N ATOM 289 CA CYS A 20 2.702 -8.298 0.872 1.00 0.00 C ATOM 290 C CYS A 20 2.674 -9.384 1.944 1.00 0.00 C ATOM 291 O CYS A 20 3.402 -10.373 1.830 1.00 0.00 O ATOM 292 CB CYS A 20 4.137 -7.764 0.677 1.00 0.00 C ATOM 293 SG CYS A 20 4.077 -6.279 -0.387 1.00 0.00 S ATOM 0 H CYS A 20 2.266 -6.405 1.630 1.00 0.00 H new ATOM 0 HA CYS A 20 2.357 -8.755 -0.056 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.582 -7.519 1.641 1.00 0.00 H new ATOM 0 HB3 CYS A 20 4.765 -8.529 0.221 1.00 0.00 H new ATOM 298 N ASN A 21 1.852 -9.177 2.962 1.00 0.00 N ATOM 299 CA ASN A 21 1.745 -10.128 4.053 1.00 0.00 C ATOM 300 C ASN A 21 1.569 -11.546 3.506 1.00 0.00 C ATOM 301 O ASN A 21 1.329 -12.482 4.270 1.00 0.00 O ATOM 302 CB ASN A 21 0.544 -9.822 4.952 1.00 0.00 C ATOM 303 CG ASN A 21 -0.718 -9.535 4.136 1.00 0.00 C ATOM 304 OD1 ASN A 21 -0.796 -10.205 2.991 1.00 0.00 O flip ATOM 305 ND2 ASN A 21 -1.574 -8.756 4.526 1.00 0.00 N flip ATOM 0 H ASN A 21 1.250 -8.358 3.053 1.00 0.00 H new ATOM 0 HA ASN A 21 2.664 -10.048 4.634 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.363 -10.667 5.617 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.772 -8.963 5.583 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.455 -8.272 5.416 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.407 -8.590 3.962 1.00 0.00 H new ATOM 313 N PHE B 1 7.368 10.668 2.340 1.00 0.00 N ATOM 314 CA PHE B 1 6.302 11.496 1.800 1.00 0.00 C ATOM 315 C PHE B 1 6.869 12.754 1.140 1.00 0.00 C ATOM 316 O PHE B 1 7.342 13.659 1.829 1.00 0.00 O ATOM 317 CB PHE B 1 5.420 11.912 2.981 1.00 0.00 C ATOM 318 CG PHE B 1 4.323 12.912 2.608 1.00 0.00 C ATOM 319 CD1 PHE B 1 4.581 14.246 2.639 1.00 0.00 C ATOM 320 CD2 PHE B 1 3.094 12.464 2.236 1.00 0.00 C ATOM 321 CE1 PHE B 1 3.566 15.174 2.281 1.00 0.00 C ATOM 322 CE2 PHE B 1 2.079 13.391 1.879 1.00 0.00 C ATOM 323 CZ PHE B 1 2.338 14.726 1.908 1.00 0.00 C ATOM 0 H1 PHE B 1 6.959 9.820 2.783 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.009 10.383 1.572 1.00 0.00 H new ATOM 0 H3 PHE B 1 7.900 11.208 3.052 1.00 0.00 H new ATOM 0 HA PHE B 1 5.743 10.941 1.047 1.00 0.00 H new ATOM 0 HB2 PHE B 1 4.958 11.022 3.409 1.00 0.00 H new ATOM 0 HB3 PHE B 1 6.049 12.349 3.757 1.00 0.00 H new ATOM 0 HD1 PHE B 1 5.557 14.601 2.936 1.00 0.00 H new ATOM 0 HD2 PHE B 1 2.890 11.404 2.212 1.00 0.00 H new ATOM 0 HE1 PHE B 1 3.770 16.234 2.305 1.00 0.00 H new ATOM 0 HE2 PHE B 1 1.102 13.036 1.585 1.00 0.00 H new ATOM 0 HZ PHE B 1 1.567 15.431 1.634 1.00 0.00 H new ATOM 335 N VAL B 2 6.804 12.778 -0.183 1.00 0.00 N ATOM 336 CA VAL B 2 7.314 13.906 -0.942 1.00 0.00 C ATOM 337 C VAL B 2 6.511 14.062 -2.236 1.00 0.00 C ATOM 338 O VAL B 2 5.753 13.165 -2.607 1.00 0.00 O ATOM 339 CB VAL B 2 8.813 13.723 -1.199 1.00 0.00 C ATOM 340 CG1 VAL B 2 9.726 12.324 -0.721 1.00 0.00 C ATOM 341 CG2 VAL B 2 9.059 13.177 -2.609 1.00 0.00 C ATOM 0 H VAL B 2 6.404 12.031 -0.750 1.00 0.00 H new ATOM 0 HA VAL B 2 7.195 14.828 -0.373 1.00 0.00 H new ATOM 0 HB VAL B 2 9.083 14.683 -0.759 1.00 0.00 H new ATOM 0 HG11 VAL B 2 10.766 12.448 -1.023 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.674 12.208 0.362 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.312 11.438 -1.201 1.00 0.00 H new ATOM 0 HG21 VAL B 2 10.130 13.055 -2.770 1.00 0.00 H new ATOM 0 HG22 VAL B 2 8.563 12.212 -2.717 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.659 13.875 -3.344 1.00 0.00 H new ATOM 351 N ASN B 3 6.724 15.191 -2.895 1.00 0.00 N ATOM 352 CA ASN B 3 6.044 15.450 -4.158 1.00 0.00 C ATOM 353 C ASN B 3 6.535 14.409 -5.175 1.00 0.00 C ATOM 354 O ASN B 3 7.629 14.532 -5.722 1.00 0.00 O ATOM 355 CB ASN B 3 6.346 16.841 -4.703 1.00 0.00 C ATOM 356 CG ASN B 3 5.076 17.698 -4.758 1.00 0.00 C ATOM 357 OD1 ASN B 3 4.477 17.900 -5.802 1.00 0.00 O ATOM 358 ND2 ASN B 3 4.704 18.187 -3.577 1.00 0.00 N ATOM 0 H ASN B 3 7.352 15.933 -2.584 1.00 0.00 H new ATOM 0 HA ASN B 3 4.969 15.388 -3.991 1.00 0.00 H new ATOM 0 HB2 ASN B 3 7.091 17.328 -4.073 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.777 16.759 -5.701 1.00 0.00 H new ATOM 0 HD21 ASN B 3 3.871 18.771 -3.506 1.00 0.00 H new ATOM 0 HD22 ASN B 3 5.252 17.978 -2.743 1.00 0.00 H new ATOM 365 N GLN B 4 5.715 13.389 -5.362 1.00 0.00 N ATOM 366 CA GLN B 4 6.054 12.287 -6.246 1.00 0.00 C ATOM 367 C GLN B 4 4.839 11.882 -7.071 1.00 0.00 C ATOM 368 O GLN B 4 4.452 10.708 -7.040 1.00 0.00 O ATOM 369 CB GLN B 4 6.502 11.094 -5.346 1.00 0.00 C ATOM 370 CG GLN B 4 7.180 10.029 -6.199 1.00 0.00 C ATOM 371 CD GLN B 4 8.218 9.243 -5.393 1.00 0.00 C ATOM 372 OE1 GLN B 4 7.959 8.754 -4.306 1.00 0.00 O ATOM 373 NE2 GLN B 4 9.402 9.145 -5.991 1.00 0.00 N ATOM 0 H GLN B 4 4.805 13.301 -4.911 1.00 0.00 H new ATOM 0 HA GLN B 4 6.848 12.578 -6.934 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.187 11.446 -4.575 1.00 0.00 H new ATOM 0 HB3 GLN B 4 5.639 10.668 -4.835 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.429 9.344 -6.593 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.663 10.500 -7.055 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.551 9.579 -6.902 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.161 8.636 -5.539 1.00 0.00 H new ATOM 382 N HIS B 5 4.241 12.803 -7.814 1.00 0.00 N ATOM 383 CA HIS B 5 3.061 12.635 -8.662 1.00 0.00 C ATOM 384 C HIS B 5 2.803 11.156 -8.990 1.00 0.00 C ATOM 385 O HIS B 5 2.969 10.646 -10.090 1.00 0.00 O ATOM 386 CB HIS B 5 3.202 13.473 -9.933 1.00 0.00 C ATOM 387 CG HIS B 5 3.425 14.956 -9.744 1.00 0.00 C ATOM 388 ND1 HIS B 5 3.604 15.720 -8.629 1.00 0.00 N flip ATOM 389 CD2 HIS B 5 3.481 15.830 -10.820 1.00 0.00 C flip ATOM 390 CE1 HIS B 5 3.756 16.985 -8.999 1.00 0.00 C flip ATOM 391 NE2 HIS B 5 3.684 17.056 -10.359 1.00 0.00 N flip ATOM 0 H HIS B 5 4.592 13.760 -7.844 1.00 0.00 H new ATOM 0 HA HIS B 5 2.192 12.991 -8.109 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.034 13.075 -10.513 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.302 13.337 -10.532 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.377 15.557 -11.860 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.911 17.821 -8.333 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.771 17.902 -10.922 1.00 0.00 H new ATOM 399 N LEU B 6 2.336 10.491 -7.923 1.00 0.00 N ATOM 400 CA LEU B 6 2.017 9.080 -7.951 1.00 0.00 C ATOM 401 C LEU B 6 0.591 8.892 -8.474 1.00 0.00 C ATOM 402 O LEU B 6 -0.361 9.423 -7.906 1.00 0.00 O ATOM 403 CB LEU B 6 2.241 8.466 -6.559 1.00 0.00 C ATOM 404 CG LEU B 6 3.615 7.870 -6.252 1.00 0.00 C ATOM 405 CD1 LEU B 6 3.608 7.209 -4.864 1.00 0.00 C ATOM 406 CD2 LEU B 6 4.067 6.896 -7.338 1.00 0.00 C ATOM 0 H LEU B 6 2.173 10.931 -7.017 1.00 0.00 H new ATOM 0 HA LEU B 6 2.680 8.549 -8.634 1.00 0.00 H new ATOM 0 HB2 LEU B 6 2.038 9.238 -5.817 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.497 7.682 -6.416 1.00 0.00 H new ATOM 0 HG LEU B 6 4.342 8.682 -6.241 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.592 6.788 -4.656 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.365 7.955 -4.107 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.862 6.415 -4.843 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.048 6.495 -7.082 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.350 6.079 -7.415 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.127 7.418 -8.293 1.00 0.00 H new ATOM 418 N CYS B 7 0.491 8.127 -9.554 1.00 0.00 N ATOM 419 CA CYS B 7 -0.804 7.846 -10.157 1.00 0.00 C ATOM 420 C CYS B 7 -0.817 6.364 -10.558 1.00 0.00 C ATOM 421 O CYS B 7 0.091 5.903 -11.241 1.00 0.00 O ATOM 422 CB CYS B 7 -1.137 8.781 -11.316 1.00 0.00 C ATOM 423 SG CYS B 7 -2.315 10.076 -10.774 1.00 0.00 S ATOM 0 H CYS B 7 1.284 7.694 -10.026 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.596 8.037 -9.432 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.225 9.244 -11.691 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.567 8.211 -12.140 1.00 0.00 H new ATOM 428 N GLY B 8 -1.828 5.661 -10.083 1.00 0.00 N ATOM 429 CA GLY B 8 -2.026 4.230 -10.264 1.00 0.00 C ATOM 430 C GLY B 8 -0.974 3.356 -10.915 1.00 0.00 C ATOM 431 O GLY B 8 -0.544 2.340 -10.311 1.00 0.00 O ATOM 0 H GLY B 8 -2.572 6.091 -9.533 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.218 3.811 -9.276 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.940 4.109 -10.845 1.00 0.00 H new ATOM 435 N SER B 9 -0.552 3.645 -12.140 1.00 0.00 N ATOM 436 CA SER B 9 0.423 2.811 -12.838 1.00 0.00 C ATOM 437 C SER B 9 1.651 2.450 -11.990 1.00 0.00 C ATOM 438 O SER B 9 2.215 1.362 -12.120 1.00 0.00 O ATOM 439 CB SER B 9 0.859 3.408 -14.176 1.00 0.00 C ATOM 440 OG SER B 9 -0.159 4.182 -14.802 1.00 0.00 O ATOM 0 H SER B 9 -0.870 4.454 -12.674 1.00 0.00 H new ATOM 0 HA SER B 9 -0.111 1.882 -13.036 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.737 4.034 -14.018 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.158 2.602 -14.846 1.00 0.00 H new ATOM 0 HG SER B 9 0.177 4.539 -15.651 1.00 0.00 H new ATOM 446 N HIS B 10 2.042 3.387 -11.144 1.00 0.00 N ATOM 447 CA HIS B 10 3.198 3.236 -10.271 1.00 0.00 C ATOM 448 C HIS B 10 2.777 2.554 -8.976 1.00 0.00 C ATOM 449 O HIS B 10 3.543 1.773 -8.412 1.00 0.00 O ATOM 450 CB HIS B 10 3.876 4.599 -10.054 1.00 0.00 C ATOM 451 CG HIS B 10 4.649 5.083 -11.259 1.00 0.00 C ATOM 452 ND1 HIS B 10 4.884 6.424 -11.508 1.00 0.00 N ATOM 453 CD2 HIS B 10 5.234 4.392 -12.279 1.00 0.00 C ATOM 454 CE1 HIS B 10 5.579 6.523 -12.631 1.00 0.00 C ATOM 455 NE2 HIS B 10 5.797 5.263 -13.107 1.00 0.00 N ATOM 0 H HIS B 10 1.564 4.282 -11.041 1.00 0.00 H new ATOM 0 HA HIS B 10 3.945 2.593 -10.736 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.116 5.338 -9.798 1.00 0.00 H new ATOM 0 HB3 HIS B 10 4.552 4.529 -9.202 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.238 3.318 -12.393 1.00 0.00 H new ATOM 0 HE1 HIS B 10 5.915 7.441 -13.090 1.00 0.00 H new ATOM 0 HE2 HIS B 10 6.308 5.029 -13.958 1.00 0.00 H new ATOM 463 N LEU B 11 1.561 2.864 -8.538 1.00 0.00 N ATOM 464 CA LEU B 11 1.045 2.263 -7.318 1.00 0.00 C ATOM 465 C LEU B 11 1.106 0.737 -7.484 1.00 0.00 C ATOM 466 O LEU B 11 1.382 0.023 -6.524 1.00 0.00 O ATOM 467 CB LEU B 11 -0.338 2.782 -6.938 1.00 0.00 C ATOM 468 CG LEU B 11 -0.398 4.183 -6.313 1.00 0.00 C ATOM 469 CD1 LEU B 11 0.584 4.332 -5.152 1.00 0.00 C ATOM 470 CD2 LEU B 11 -0.195 5.248 -7.392 1.00 0.00 C ATOM 0 H LEU B 11 0.927 3.515 -9.000 1.00 0.00 H new ATOM 0 HA LEU B 11 1.667 2.554 -6.471 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.960 2.781 -7.833 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.786 2.077 -6.238 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.389 4.328 -5.884 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.509 5.338 -4.739 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.345 3.603 -4.378 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.599 4.162 -5.510 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.239 6.238 -6.939 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.778 5.108 -7.863 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.979 5.158 -8.144 1.00 0.00 H new ATOM 482 N VAL B 12 0.852 0.308 -8.712 1.00 0.00 N ATOM 483 CA VAL B 12 0.865 -1.114 -9.003 1.00 0.00 C ATOM 484 C VAL B 12 2.300 -1.586 -9.234 1.00 0.00 C ATOM 485 O VAL B 12 2.705 -2.588 -8.651 1.00 0.00 O ATOM 486 CB VAL B 12 -0.051 -1.492 -10.174 1.00 0.00 C ATOM 487 CG1 VAL B 12 0.408 -2.535 -11.494 1.00 0.00 C ATOM 488 CG2 VAL B 12 -0.935 -2.690 -9.802 1.00 0.00 C ATOM 0 H VAL B 12 0.639 0.911 -9.506 1.00 0.00 H new ATOM 0 HA VAL B 12 0.459 -1.631 -8.133 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.311 -0.458 -10.401 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.428 -2.636 -12.186 1.00 0.00 H new ATOM 0 HG12 VAL B 12 1.262 -2.105 -12.018 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.678 -3.517 -11.105 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.578 -2.943 -10.645 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.305 -3.545 -9.556 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.551 -2.434 -8.940 1.00 0.00 H new ATOM 498 N GLU B 13 3.015 -0.879 -10.103 1.00 0.00 N ATOM 499 CA GLU B 13 4.381 -1.312 -10.392 1.00 0.00 C ATOM 500 C GLU B 13 5.188 -1.386 -9.095 1.00 0.00 C ATOM 501 O GLU B 13 6.196 -2.090 -9.033 1.00 0.00 O ATOM 502 CB GLU B 13 5.056 -0.529 -11.510 1.00 0.00 C ATOM 503 CG GLU B 13 5.875 -1.466 -12.412 1.00 0.00 C ATOM 504 CD GLU B 13 7.359 -1.458 -12.045 1.00 0.00 C ATOM 505 OE1 GLU B 13 7.677 -0.922 -10.962 1.00 0.00 O ATOM 506 OE2 GLU B 13 8.147 -1.990 -12.859 1.00 0.00 O ATOM 0 H GLU B 13 2.696 -0.046 -10.598 1.00 0.00 H new ATOM 0 HA GLU B 13 4.333 -2.320 -10.804 1.00 0.00 H new ATOM 0 HB2 GLU B 13 4.303 -0.011 -12.104 1.00 0.00 H new ATOM 0 HB3 GLU B 13 5.707 0.235 -11.084 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.486 -2.481 -12.329 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.757 -1.163 -13.452 1.00 0.00 H new ATOM 513 N ALA B 14 4.716 -0.669 -8.085 1.00 0.00 N ATOM 514 CA ALA B 14 5.409 -0.630 -6.813 1.00 0.00 C ATOM 515 C ALA B 14 5.090 -1.793 -5.881 1.00 0.00 C ATOM 516 O ALA B 14 5.988 -2.537 -5.478 1.00 0.00 O ATOM 517 CB ALA B 14 5.108 0.722 -6.133 1.00 0.00 C ATOM 0 H ALA B 14 3.863 -0.112 -8.124 1.00 0.00 H new ATOM 0 HA ALA B 14 6.473 -0.734 -7.023 1.00 0.00 H new ATOM 0 HB1 ALA B 14 5.622 0.769 -5.173 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.455 1.535 -6.771 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.034 0.818 -5.974 1.00 0.00 H new ATOM 523 N LEU B 15 3.821 -1.889 -5.512 1.00 0.00 N ATOM 524 CA LEU B 15 3.403 -2.934 -4.567 1.00 0.00 C ATOM 525 C LEU B 15 3.531 -4.301 -5.245 1.00 0.00 C ATOM 526 O LEU B 15 3.929 -5.284 -4.623 1.00 0.00 O ATOM 527 CB LEU B 15 2.074 -2.552 -3.919 1.00 0.00 C ATOM 528 CG LEU B 15 0.914 -3.525 -3.694 1.00 0.00 C ATOM 529 CD1 LEU B 15 -0.418 -2.724 -3.721 1.00 0.00 C ATOM 530 CD2 LEU B 15 0.811 -4.740 -4.602 1.00 0.00 C ATOM 0 H LEU B 15 3.073 -1.276 -5.838 1.00 0.00 H new ATOM 0 HA LEU B 15 4.060 -3.024 -3.702 1.00 0.00 H new ATOM 0 HB2 LEU B 15 2.321 -2.143 -2.939 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.671 -1.732 -4.514 1.00 0.00 H new ATOM 0 HG LEU B 15 1.127 -3.973 -2.723 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.255 -3.404 -3.562 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.406 -1.972 -2.932 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.528 -2.233 -4.688 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.059 -5.332 -4.320 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.708 -4.413 -5.637 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.711 -5.347 -4.501 1.00 0.00 H new ATOM 542 N TYR B 16 3.178 -4.316 -6.521 1.00 0.00 N ATOM 543 CA TYR B 16 3.221 -5.546 -7.306 1.00 0.00 C ATOM 544 C TYR B 16 4.653 -6.010 -7.546 1.00 0.00 C ATOM 545 O TYR B 16 4.882 -7.223 -7.661 1.00 0.00 O ATOM 546 CB TYR B 16 2.442 -5.217 -8.583 1.00 0.00 C ATOM 547 CG TYR B 16 1.676 -6.303 -9.342 1.00 0.00 C ATOM 548 CD1 TYR B 16 2.357 -7.233 -10.099 1.00 0.00 C ATOM 549 CD2 TYR B 16 0.292 -6.310 -9.327 1.00 0.00 C ATOM 550 CE1 TYR B 16 1.630 -8.198 -10.883 1.00 0.00 C ATOM 551 CE2 TYR B 16 -0.435 -7.273 -10.110 1.00 0.00 C ATOM 552 CZ TYR B 16 0.271 -8.168 -10.847 1.00 0.00 C ATOM 553 OH TYR B 16 -0.413 -9.084 -11.587 1.00 0.00 O ATOM 0 H TYR B 16 2.859 -3.495 -7.036 1.00 0.00 H new ATOM 0 HA TYR B 16 2.768 -6.395 -6.794 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.723 -4.439 -8.326 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.151 -4.777 -9.285 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.437 -7.238 -10.104 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.244 -5.590 -8.726 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.151 -8.928 -11.485 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.515 -7.284 -10.111 1.00 0.00 H new ATOM 0 HH TYR B 16 -1.376 -8.948 -11.467 1.00 0.00 H new ATOM 563 N LEU B 17 5.593 -5.071 -7.609 1.00 0.00 N ATOM 564 CA LEU B 17 6.982 -5.437 -7.852 1.00 0.00 C ATOM 565 C LEU B 17 7.779 -5.686 -6.581 1.00 0.00 C ATOM 566 O LEU B 17 8.762 -6.435 -6.600 1.00 0.00 O ATOM 567 CB LEU B 17 7.645 -4.379 -8.761 1.00 0.00 C ATOM 568 CG LEU B 17 9.008 -4.731 -9.356 1.00 0.00 C ATOM 569 CD1 LEU B 17 10.129 -4.456 -8.344 1.00 0.00 C ATOM 570 CD2 LEU B 17 9.053 -6.163 -9.887 1.00 0.00 C ATOM 0 H LEU B 17 5.423 -4.072 -7.498 1.00 0.00 H new ATOM 0 HA LEU B 17 6.982 -6.398 -8.367 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.962 -4.163 -9.583 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.754 -3.459 -8.187 1.00 0.00 H new ATOM 0 HG LEU B 17 9.170 -4.083 -10.217 1.00 0.00 H new ATOM 0 HD11 LEU B 17 11.091 -4.713 -8.788 1.00 0.00 H new ATOM 0 HD12 LEU B 17 10.125 -3.400 -8.074 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.969 -5.059 -7.450 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.041 -6.367 -10.300 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.849 -6.859 -9.074 1.00 0.00 H new ATOM 0 HD23 LEU B 17 8.301 -6.286 -10.667 1.00 0.00 H new ATOM 582 N VAL B 18 7.405 -4.998 -5.510 1.00 0.00 N ATOM 583 CA VAL B 18 8.149 -5.052 -4.268 1.00 0.00 C ATOM 584 C VAL B 18 7.770 -6.122 -3.258 1.00 0.00 C ATOM 585 O VAL B 18 8.518 -6.302 -2.285 1.00 0.00 O ATOM 586 CB VAL B 18 8.081 -3.634 -3.622 1.00 0.00 C ATOM 587 CG1 VAL B 18 9.203 -3.013 -2.463 1.00 0.00 C ATOM 588 CG2 VAL B 18 8.746 -2.617 -4.551 1.00 0.00 C ATOM 0 H VAL B 18 6.584 -4.393 -5.482 1.00 0.00 H new ATOM 0 HA VAL B 18 9.159 -5.355 -4.545 1.00 0.00 H new ATOM 0 HB VAL B 18 7.045 -3.740 -3.300 1.00 0.00 H new ATOM 0 HG11 VAL B 18 8.914 -2.000 -2.184 1.00 0.00 H new ATOM 0 HG12 VAL B 18 9.200 -3.648 -1.577 1.00 0.00 H new ATOM 0 HG13 VAL B 18 10.203 -2.999 -2.896 1.00 0.00 H new ATOM 0 HG21 VAL B 18 8.698 -1.626 -4.099 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.788 -2.895 -4.708 1.00 0.00 H new ATOM 0 HG23 VAL B 18 8.226 -2.605 -5.509 1.00 0.00 H new ATOM 598 N CYS B 19 6.637 -6.780 -3.457 1.00 0.00 N ATOM 599 CA CYS B 19 6.203 -7.790 -2.498 1.00 0.00 C ATOM 600 C CYS B 19 7.261 -8.897 -2.443 1.00 0.00 C ATOM 601 O CYS B 19 7.641 -9.337 -1.353 1.00 0.00 O ATOM 602 CB CYS B 19 4.774 -8.277 -2.709 1.00 0.00 C ATOM 603 SG CYS B 19 3.577 -7.000 -2.143 1.00 0.00 S ATOM 0 H CYS B 19 6.014 -6.640 -4.252 1.00 0.00 H new ATOM 0 HA CYS B 19 6.137 -7.335 -1.510 1.00 0.00 H new ATOM 0 HB2 CYS B 19 4.609 -8.498 -3.764 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.614 -9.205 -2.160 1.00 0.00 H new ATOM 608 N GLY B 20 7.735 -9.304 -3.612 1.00 0.00 N ATOM 609 CA GLY B 20 8.766 -10.325 -3.692 1.00 0.00 C ATOM 610 C GLY B 20 8.213 -11.748 -3.617 1.00 0.00 C ATOM 611 O GLY B 20 8.679 -12.634 -4.340 1.00 0.00 O ATOM 0 H GLY B 20 7.423 -8.944 -4.514 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.315 -10.205 -4.626 1.00 0.00 H new ATOM 0 HA3 GLY B 20 9.479 -10.176 -2.881 1.00 0.00 H new ATOM 615 N GLU B 21 7.222 -11.939 -2.763 1.00 0.00 N ATOM 616 CA GLU B 21 6.557 -13.232 -2.615 1.00 0.00 C ATOM 617 C GLU B 21 5.059 -12.934 -2.377 1.00 0.00 C ATOM 618 O GLU B 21 4.401 -13.519 -1.522 1.00 0.00 O ATOM 619 CB GLU B 21 7.156 -14.104 -1.523 1.00 0.00 C ATOM 620 CG GLU B 21 8.279 -13.404 -0.749 1.00 0.00 C ATOM 621 CD GLU B 21 8.464 -14.043 0.630 1.00 0.00 C ATOM 622 OE1 GLU B 21 8.870 -15.224 0.661 1.00 0.00 O ATOM 623 OE2 GLU B 21 8.191 -13.334 1.622 1.00 0.00 O ATOM 0 H GLU B 21 6.854 -11.209 -2.153 1.00 0.00 H new ATOM 0 HA GLU B 21 6.698 -13.823 -3.520 1.00 0.00 H new ATOM 0 HB2 GLU B 21 6.370 -14.397 -0.827 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.545 -15.020 -1.969 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.210 -13.467 -1.312 1.00 0.00 H new ATOM 0 HG3 GLU B 21 8.045 -12.345 -0.637 1.00 0.00 H new ATOM 630 N ARG B 22 4.588 -11.966 -3.156 1.00 0.00 N ATOM 631 CA ARG B 22 3.217 -11.503 -3.049 1.00 0.00 C ATOM 632 C ARG B 22 2.176 -12.619 -2.984 1.00 0.00 C ATOM 633 O ARG B 22 2.321 -13.675 -3.596 1.00 0.00 O ATOM 634 CB ARG B 22 2.876 -10.557 -4.211 1.00 0.00 C ATOM 635 CG ARG B 22 2.135 -11.265 -5.342 1.00 0.00 C ATOM 636 CD ARG B 22 3.055 -12.241 -6.077 1.00 0.00 C ATOM 637 NE ARG B 22 2.964 -12.014 -7.538 1.00 0.00 N ATOM 638 CZ ARG B 22 2.542 -12.942 -8.424 1.00 0.00 C ATOM 639 NH1 ARG B 22 3.089 -14.179 -8.433 1.00 0.00 N ATOM 640 NH2 ARG B 22 1.591 -12.626 -9.284 1.00 0.00 N ATOM 0 H ARG B 22 5.140 -11.489 -3.869 1.00 0.00 H new ATOM 0 HA ARG B 22 3.167 -10.977 -2.095 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.264 -9.735 -3.839 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.795 -10.119 -4.601 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.277 -11.803 -4.938 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.747 -10.527 -6.044 1.00 0.00 H new ATOM 0 HD2 ARG B 22 4.084 -12.107 -5.742 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.774 -13.267 -5.841 1.00 0.00 H new ATOM 0 HE ARG B 22 3.237 -11.099 -7.898 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.825 -14.416 -7.768 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.765 -14.875 -9.105 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.184 -11.691 -9.274 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.263 -13.317 -9.958 1.00 0.00 H new ATOM 654 N GLY B 23 1.114 -12.334 -2.241 1.00 0.00 N ATOM 655 CA GLY B 23 0.003 -13.261 -2.082 1.00 0.00 C ATOM 656 C GLY B 23 -1.293 -12.454 -1.896 1.00 0.00 C ATOM 657 O GLY B 23 -2.185 -12.821 -1.135 1.00 0.00 O ATOM 0 H GLY B 23 1.000 -11.457 -1.734 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -0.077 -13.908 -2.956 1.00 0.00 H new ATOM 0 HA3 GLY B 23 0.172 -13.908 -1.221 1.00 0.00 H new ATOM 661 N PHE B 24 -1.322 -11.337 -2.598 1.00 0.00 N ATOM 662 CA PHE B 24 -2.479 -10.397 -2.530 1.00 0.00 C ATOM 663 C PHE B 24 -3.428 -10.748 -3.666 1.00 0.00 C ATOM 664 O PHE B 24 -3.324 -11.839 -4.274 1.00 0.00 O ATOM 665 CB PHE B 24 -1.801 -9.030 -2.505 1.00 0.00 C ATOM 666 CG PHE B 24 -1.666 -8.330 -3.858 1.00 0.00 C ATOM 667 CD1 PHE B 24 -0.756 -8.784 -4.762 1.00 0.00 C ATOM 668 CD2 PHE B 24 -2.452 -7.263 -4.162 1.00 0.00 C ATOM 669 CE1 PHE B 24 -0.630 -8.147 -6.023 1.00 0.00 C ATOM 670 CE2 PHE B 24 -2.327 -6.626 -5.425 1.00 0.00 C ATOM 671 CZ PHE B 24 -1.418 -7.081 -6.329 1.00 0.00 C ATOM 0 H PHE B 24 -0.574 -11.039 -3.225 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.142 -10.436 -1.666 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.362 -8.379 -1.835 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.806 -9.147 -2.076 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.130 -9.630 -4.519 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.171 -6.900 -3.443 1.00 0.00 H new ATOM 0 HE1 PHE B 24 0.092 -8.508 -6.741 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.953 -5.780 -5.668 1.00 0.00 H new ATOM 0 HZ PHE B 24 -1.322 -6.596 -7.289 1.00 0.00 H new ATOM 681 N PHE B 25 -4.396 -9.898 -3.967 1.00 0.00 N ATOM 682 CA PHE B 25 -5.399 -10.154 -5.005 1.00 0.00 C ATOM 683 C PHE B 25 -5.316 -9.069 -6.077 1.00 0.00 C ATOM 684 O PHE B 25 -4.719 -8.013 -5.859 1.00 0.00 O ATOM 685 CB PHE B 25 -6.751 -10.113 -4.293 1.00 0.00 C ATOM 686 CG PHE B 25 -7.527 -11.432 -4.357 1.00 0.00 C ATOM 687 CD1 PHE B 25 -6.886 -12.611 -4.135 1.00 0.00 C ATOM 688 CD2 PHE B 25 -8.860 -11.423 -4.628 1.00 0.00 C ATOM 689 CE1 PHE B 25 -7.609 -13.833 -4.185 1.00 0.00 C ATOM 690 CE2 PHE B 25 -9.583 -12.645 -4.679 1.00 0.00 C ATOM 691 CZ PHE B 25 -8.942 -13.824 -4.457 1.00 0.00 C ATOM 0 H PHE B 25 -4.515 -9.000 -3.497 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.246 -11.112 -5.501 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.592 -9.847 -3.248 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.359 -9.323 -4.734 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -5.827 -12.618 -3.921 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -9.369 -10.487 -4.804 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.100 -14.769 -4.007 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.641 -12.638 -4.894 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.491 -14.753 -4.497 1.00 0.00 H new