USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 300 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 15 GLN : amide:sc= -0.155 K(o=-0.16,f=-2.3!) USER MOD Set 1.2: A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.385 X(o=-0.38,f=-0.1) USER MOD Single : A 8 THR OG1 : rot 88:sc= -0.602! USER MOD Single : A 9 SER OG : rot -70:sc= 0.575! USER MOD Single : A 12 SER OG : rot 180:sc= -0.675 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.403 K(o=-0.4,f=-1) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : B 5 HIS : no HD1:sc= 0.578 K(o=0.58,f=-2.8!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N GLU A 4 4.154 -2.381 8.343 1.00 0.00 N ATOM 43 CA GLU A 4 5.316 -3.059 8.970 1.00 0.00 C ATOM 44 C GLU A 4 6.007 -3.946 7.925 1.00 0.00 C ATOM 45 O GLU A 4 7.191 -4.199 7.998 1.00 0.00 O ATOM 46 CB GLU A 4 4.803 -3.883 10.152 1.00 0.00 C ATOM 47 CG GLU A 4 5.510 -5.236 10.229 1.00 0.00 C ATOM 48 CD GLU A 4 5.180 -5.914 11.559 1.00 0.00 C ATOM 49 OE1 GLU A 4 4.193 -6.629 11.608 1.00 0.00 O ATOM 50 OE2 GLU A 4 5.920 -5.707 12.507 1.00 0.00 O ATOM 0 HA GLU A 4 6.048 -2.337 9.332 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.963 -3.333 11.079 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.728 -4.036 10.053 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.196 -5.869 9.399 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.588 -5.100 10.136 1.00 0.00 H new ATOM 57 N GLN A 5 5.277 -4.420 6.957 1.00 0.00 N ATOM 58 CA GLN A 5 5.898 -5.282 5.914 1.00 0.00 C ATOM 59 C GLN A 5 6.045 -4.479 4.624 1.00 0.00 C ATOM 60 O GLN A 5 6.898 -4.744 3.805 1.00 0.00 O ATOM 61 CB GLN A 5 5.001 -6.495 5.656 1.00 0.00 C ATOM 62 CG GLN A 5 5.867 -7.706 5.306 1.00 0.00 C ATOM 63 CD GLN A 5 6.023 -7.804 3.787 1.00 0.00 C ATOM 64 OE1 GLN A 5 7.120 -7.944 3.286 1.00 0.00 O ATOM 65 NE2 GLN A 5 4.963 -7.735 3.027 1.00 0.00 N ATOM 0 H GLN A 5 4.278 -4.249 6.842 1.00 0.00 H new ATOM 0 HA GLN A 5 6.878 -5.620 6.252 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.398 -6.709 6.539 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.309 -6.282 4.841 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.846 -7.614 5.777 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.411 -8.617 5.694 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.041 -7.617 3.447 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.057 -7.799 2.013 1.00 0.00 H new ATOM 74 N CYS A 6 5.200 -3.509 4.433 1.00 0.00 N ATOM 75 CA CYS A 6 5.252 -2.689 3.202 1.00 0.00 C ATOM 76 C CYS A 6 5.837 -1.307 3.525 1.00 0.00 C ATOM 77 O CYS A 6 5.808 -0.396 2.719 1.00 0.00 O ATOM 78 CB CYS A 6 3.823 -2.570 2.679 1.00 0.00 C ATOM 79 SG CYS A 6 3.407 -4.088 1.786 1.00 0.00 S ATOM 0 H CYS A 6 4.465 -3.248 5.090 1.00 0.00 H new ATOM 0 HA CYS A 6 5.890 -3.147 2.446 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.129 -2.415 3.505 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.732 -1.706 2.020 1.00 0.00 H new ATOM 84 N CYS A 7 6.375 -1.151 4.701 1.00 0.00 N ATOM 85 CA CYS A 7 6.969 0.154 5.098 1.00 0.00 C ATOM 86 C CYS A 7 8.433 -0.062 5.475 1.00 0.00 C ATOM 87 O CYS A 7 9.260 0.811 5.298 1.00 0.00 O ATOM 88 CB CYS A 7 6.205 0.738 6.293 1.00 0.00 C ATOM 89 SG CYS A 7 6.775 2.427 6.606 1.00 0.00 S ATOM 0 H CYS A 7 6.429 -1.881 5.412 1.00 0.00 H new ATOM 0 HA CYS A 7 6.902 0.854 4.265 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.134 0.736 6.090 1.00 0.00 H new ATOM 0 HB3 CYS A 7 6.363 0.120 7.177 1.00 0.00 H new ATOM 94 N THR A 8 8.772 -1.219 5.988 1.00 0.00 N ATOM 95 CA THR A 8 10.194 -1.461 6.356 1.00 0.00 C ATOM 96 C THR A 8 10.883 -2.252 5.241 1.00 0.00 C ATOM 97 O THR A 8 12.086 -2.419 5.240 1.00 0.00 O ATOM 98 CB THR A 8 10.263 -2.245 7.666 1.00 0.00 C ATOM 99 OG1 THR A 8 8.979 -2.762 7.974 1.00 0.00 O ATOM 100 CG2 THR A 8 10.724 -1.315 8.788 1.00 0.00 C ATOM 0 H THR A 8 8.133 -1.994 6.165 1.00 0.00 H new ATOM 0 HA THR A 8 10.701 -0.505 6.486 1.00 0.00 H new ATOM 0 HB THR A 8 10.969 -3.069 7.564 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.868 -3.638 7.549 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.774 -1.871 9.724 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.710 -0.917 8.549 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.017 -0.492 8.892 1.00 0.00 H new ATOM 108 N SER A 9 10.132 -2.733 4.285 1.00 0.00 N ATOM 109 CA SER A 9 10.753 -3.503 3.170 1.00 0.00 C ATOM 110 C SER A 9 10.317 -2.901 1.827 1.00 0.00 C ATOM 111 O SER A 9 10.787 -1.852 1.434 1.00 0.00 O ATOM 112 CB SER A 9 10.334 -4.973 3.259 1.00 0.00 C ATOM 113 OG SER A 9 8.971 -5.102 2.886 1.00 0.00 O ATOM 0 H SER A 9 9.119 -2.626 4.229 1.00 0.00 H new ATOM 0 HA SER A 9 11.839 -3.446 3.247 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.960 -5.580 2.605 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.481 -5.343 4.274 1.00 0.00 H new ATOM 0 HG SER A 9 8.403 -4.703 3.578 1.00 0.00 H new ATOM 119 N ILE A 10 9.433 -3.549 1.113 1.00 0.00 N ATOM 120 CA ILE A 10 8.995 -3.001 -0.203 1.00 0.00 C ATOM 121 C ILE A 10 7.576 -3.501 -0.531 1.00 0.00 C ATOM 122 O ILE A 10 7.268 -4.666 -0.377 1.00 0.00 O ATOM 123 CB ILE A 10 10.000 -3.465 -1.283 1.00 0.00 C ATOM 124 CG1 ILE A 10 10.996 -2.342 -1.572 1.00 0.00 C ATOM 125 CG2 ILE A 10 9.282 -3.837 -2.586 1.00 0.00 C ATOM 126 CD1 ILE A 10 12.188 -2.451 -0.619 1.00 0.00 C ATOM 0 H ILE A 10 8.998 -4.431 1.384 1.00 0.00 H new ATOM 0 HA ILE A 10 8.971 -1.912 -0.171 1.00 0.00 H new ATOM 0 HB ILE A 10 10.519 -4.346 -0.904 1.00 0.00 H new ATOM 0 HG12 ILE A 10 11.338 -2.403 -2.605 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.511 -1.373 -1.453 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.015 -4.159 -3.326 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.578 -4.647 -2.395 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.742 -2.969 -2.964 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.896 -1.649 -0.828 1.00 0.00 H new ATOM 0 HD12 ILE A 10 11.840 -2.368 0.410 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.679 -3.414 -0.759 1.00 0.00 H new ATOM 138 N CYS A 11 6.723 -2.629 -1.009 1.00 0.00 N ATOM 139 CA CYS A 11 5.338 -3.055 -1.380 1.00 0.00 C ATOM 140 C CYS A 11 5.116 -2.772 -2.866 1.00 0.00 C ATOM 141 O CYS A 11 5.238 -1.654 -3.326 1.00 0.00 O ATOM 142 CB CYS A 11 4.305 -2.320 -0.534 1.00 0.00 C ATOM 143 SG CYS A 11 2.992 -3.491 -0.097 1.00 0.00 S ATOM 0 H CYS A 11 6.926 -1.641 -1.158 1.00 0.00 H new ATOM 0 HA CYS A 11 5.223 -4.122 -1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.769 -1.916 0.366 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.893 -1.476 -1.086 1.00 0.00 H new ATOM 148 N SER A 12 4.818 -3.794 -3.624 1.00 0.00 N ATOM 149 CA SER A 12 4.615 -3.617 -5.091 1.00 0.00 C ATOM 150 C SER A 12 3.228 -3.054 -5.377 1.00 0.00 C ATOM 151 O SER A 12 2.313 -3.171 -4.589 1.00 0.00 O ATOM 152 CB SER A 12 4.764 -4.972 -5.784 1.00 0.00 C ATOM 153 OG SER A 12 4.587 -6.010 -4.829 1.00 0.00 O ATOM 0 H SER A 12 4.706 -4.750 -3.287 1.00 0.00 H new ATOM 0 HA SER A 12 5.360 -2.917 -5.469 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.028 -5.068 -6.583 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.748 -5.051 -6.246 1.00 0.00 H new ATOM 0 HG SER A 12 4.680 -6.880 -5.270 1.00 0.00 H new ATOM 159 N LEU A 13 3.081 -2.442 -6.515 1.00 0.00 N ATOM 160 CA LEU A 13 1.773 -1.851 -6.904 1.00 0.00 C ATOM 161 C LEU A 13 0.693 -2.935 -6.971 1.00 0.00 C ATOM 162 O LEU A 13 -0.481 -2.640 -7.082 1.00 0.00 O ATOM 163 CB LEU A 13 1.919 -1.212 -8.277 1.00 0.00 C ATOM 164 CG LEU A 13 2.351 -2.291 -9.262 1.00 0.00 C ATOM 165 CD1 LEU A 13 1.679 -2.055 -10.608 1.00 0.00 C ATOM 166 CD2 LEU A 13 3.869 -2.252 -9.435 1.00 0.00 C ATOM 0 H LEU A 13 3.824 -2.324 -7.204 1.00 0.00 H new ATOM 0 HA LEU A 13 1.480 -1.108 -6.162 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.975 -0.767 -8.591 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.655 -0.409 -8.246 1.00 0.00 H new ATOM 0 HG LEU A 13 2.056 -3.267 -8.877 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.990 -2.828 -11.310 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.596 -2.090 -10.485 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.969 -1.077 -10.993 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.175 -3.025 -10.140 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.167 -1.275 -9.816 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.350 -2.428 -8.473 1.00 0.00 H new ATOM 178 N TYR A 14 1.061 -4.185 -6.885 1.00 0.00 N ATOM 179 CA TYR A 14 0.024 -5.247 -6.929 1.00 0.00 C ATOM 180 C TYR A 14 -0.201 -5.677 -5.504 1.00 0.00 C ATOM 181 O TYR A 14 -1.303 -5.949 -5.071 1.00 0.00 O ATOM 182 CB TYR A 14 0.509 -6.426 -7.778 1.00 0.00 C ATOM 183 CG TYR A 14 -0.385 -7.621 -7.544 1.00 0.00 C ATOM 184 CD1 TYR A 14 -0.282 -8.351 -6.352 1.00 0.00 C ATOM 185 CD2 TYR A 14 -1.320 -7.998 -8.518 1.00 0.00 C ATOM 186 CE1 TYR A 14 -1.115 -9.458 -6.134 1.00 0.00 C ATOM 187 CE2 TYR A 14 -2.152 -9.105 -8.300 1.00 0.00 C ATOM 188 CZ TYR A 14 -2.049 -9.834 -7.107 1.00 0.00 C ATOM 189 OH TYR A 14 -2.870 -10.923 -6.891 1.00 0.00 O ATOM 0 H TYR A 14 2.023 -4.511 -6.787 1.00 0.00 H new ATOM 0 HA TYR A 14 -0.900 -4.884 -7.379 1.00 0.00 H new ATOM 0 HB2 TYR A 14 0.501 -6.154 -8.834 1.00 0.00 H new ATOM 0 HB3 TYR A 14 1.539 -6.674 -7.520 1.00 0.00 H new ATOM 0 HD1 TYR A 14 0.439 -8.061 -5.602 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.399 -7.436 -9.437 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.036 -10.021 -5.215 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.872 -9.396 -9.051 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.460 -11.046 -7.664 1.00 0.00 H new ATOM 199 N GLN A 15 0.851 -5.673 -4.763 1.00 0.00 N ATOM 200 CA GLN A 15 0.761 -6.004 -3.338 1.00 0.00 C ATOM 201 C GLN A 15 -0.031 -4.881 -2.682 1.00 0.00 C ATOM 202 O GLN A 15 -0.740 -5.066 -1.712 1.00 0.00 O ATOM 203 CB GLN A 15 2.177 -6.023 -2.788 1.00 0.00 C ATOM 204 CG GLN A 15 2.647 -7.465 -2.616 1.00 0.00 C ATOM 205 CD GLN A 15 2.390 -7.925 -1.180 1.00 0.00 C ATOM 206 OE1 GLN A 15 1.733 -7.242 -0.419 1.00 0.00 O ATOM 207 NE2 GLN A 15 2.883 -9.064 -0.774 1.00 0.00 N ATOM 0 H GLN A 15 1.790 -5.449 -5.094 1.00 0.00 H new ATOM 0 HA GLN A 15 0.282 -6.966 -3.156 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.846 -5.491 -3.464 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.212 -5.503 -1.831 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.121 -8.115 -3.316 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.709 -7.541 -2.848 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.434 -9.638 -1.412 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.717 -9.380 0.181 1.00 0.00 H new ATOM 216 N LEU A 16 0.078 -3.711 -3.249 1.00 0.00 N ATOM 217 CA LEU A 16 -0.656 -2.537 -2.726 1.00 0.00 C ATOM 218 C LEU A 16 -2.054 -2.573 -3.298 1.00 0.00 C ATOM 219 O LEU A 16 -2.993 -2.049 -2.732 1.00 0.00 O ATOM 220 CB LEU A 16 0.083 -1.276 -3.157 1.00 0.00 C ATOM 221 CG LEU A 16 1.450 -1.296 -2.479 1.00 0.00 C ATOM 222 CD1 LEU A 16 2.257 -0.060 -2.859 1.00 0.00 C ATOM 223 CD2 LEU A 16 1.244 -1.334 -0.969 1.00 0.00 C ATOM 0 H LEU A 16 0.657 -3.522 -4.067 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.716 -2.548 -1.638 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.192 -1.246 -4.241 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.476 -0.386 -2.869 1.00 0.00 H new ATOM 0 HG LEU A 16 2.003 -2.177 -2.806 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.228 -0.094 -2.365 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.400 -0.037 -3.939 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.721 0.835 -2.545 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.213 -1.349 -0.470 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.688 -0.451 -0.655 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.684 -2.230 -0.701 1.00 0.00 H new ATOM 235 N GLU A 17 -2.202 -3.229 -4.406 1.00 0.00 N ATOM 236 CA GLU A 17 -3.534 -3.355 -5.013 1.00 0.00 C ATOM 237 C GLU A 17 -4.327 -4.366 -4.182 1.00 0.00 C ATOM 238 O GLU A 17 -5.545 -4.374 -4.170 1.00 0.00 O ATOM 239 CB GLU A 17 -3.374 -3.876 -6.443 1.00 0.00 C ATOM 240 CG GLU A 17 -4.740 -3.929 -7.128 1.00 0.00 C ATOM 241 CD GLU A 17 -5.088 -5.380 -7.464 1.00 0.00 C ATOM 242 OE1 GLU A 17 -5.465 -6.104 -6.556 1.00 0.00 O ATOM 243 OE2 GLU A 17 -4.971 -5.744 -8.622 1.00 0.00 O ATOM 0 H GLU A 17 -1.447 -3.685 -4.918 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.051 -2.396 -5.036 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -2.700 -3.228 -7.003 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.924 -4.869 -6.430 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.502 -3.503 -6.476 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.726 -3.328 -8.037 1.00 0.00 H new ATOM 250 N ASN A 18 -3.630 -5.222 -3.478 1.00 0.00 N ATOM 251 CA ASN A 18 -4.325 -6.252 -2.654 1.00 0.00 C ATOM 252 C ASN A 18 -4.764 -5.651 -1.323 1.00 0.00 C ATOM 253 O ASN A 18 -5.397 -6.305 -0.518 1.00 0.00 O ATOM 254 CB ASN A 18 -3.378 -7.426 -2.395 1.00 0.00 C ATOM 255 CG ASN A 18 -4.157 -8.581 -1.761 1.00 0.00 C ATOM 256 OD1 ASN A 18 -4.252 -8.674 -0.553 1.00 0.00 O ATOM 257 ND2 ASN A 18 -4.723 -9.472 -2.530 1.00 0.00 N ATOM 0 H ASN A 18 -2.611 -5.251 -3.439 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.204 -6.603 -3.194 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.921 -7.751 -3.330 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.568 -7.115 -1.736 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.244 -10.245 -2.117 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -4.644 -9.395 -3.544 1.00 0.00 H new ATOM 264 N TYR A 19 -4.438 -4.418 -1.076 1.00 0.00 N ATOM 265 CA TYR A 19 -4.850 -3.804 0.210 1.00 0.00 C ATOM 266 C TYR A 19 -6.001 -2.824 -0.027 1.00 0.00 C ATOM 267 O TYR A 19 -6.399 -2.104 0.867 1.00 0.00 O ATOM 268 CB TYR A 19 -3.662 -3.074 0.838 1.00 0.00 C ATOM 269 CG TYR A 19 -2.658 -4.088 1.331 1.00 0.00 C ATOM 270 CD1 TYR A 19 -2.945 -4.858 2.466 1.00 0.00 C ATOM 271 CD2 TYR A 19 -1.443 -4.260 0.656 1.00 0.00 C ATOM 272 CE1 TYR A 19 -2.016 -5.801 2.925 1.00 0.00 C ATOM 273 CE2 TYR A 19 -0.514 -5.203 1.115 1.00 0.00 C ATOM 274 CZ TYR A 19 -0.801 -5.974 2.250 1.00 0.00 C ATOM 275 OH TYR A 19 0.113 -6.902 2.705 1.00 0.00 O ATOM 0 H TYR A 19 -3.908 -3.813 -1.703 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.186 -4.587 0.890 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -3.199 -2.412 0.106 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.000 -2.448 1.664 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.882 -4.725 2.987 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.222 -3.666 -0.218 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.237 -6.395 3.800 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.423 -5.336 0.595 1.00 0.00 H new ATOM 0 HH TYR A 19 0.902 -6.897 2.123 1.00 0.00 H new ATOM 285 N CYS A 20 -6.553 -2.787 -1.215 1.00 0.00 N ATOM 286 CA CYS A 20 -7.684 -1.840 -1.453 1.00 0.00 C ATOM 287 C CYS A 20 -8.940 -2.373 -0.762 1.00 0.00 C ATOM 288 O CYS A 20 -8.954 -3.470 -0.240 1.00 0.00 O ATOM 289 CB CYS A 20 -7.957 -1.691 -2.952 1.00 0.00 C ATOM 290 SG CYS A 20 -6.405 -1.796 -3.871 1.00 0.00 S ATOM 0 H CYS A 20 -6.277 -3.358 -2.014 1.00 0.00 H new ATOM 0 HA CYS A 20 -7.417 -0.864 -1.047 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.641 -2.471 -3.286 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.443 -0.735 -3.149 1.00 0.00 H new ATOM 349 N ASN B 3 9.836 -0.640 -6.537 1.00 0.00 N ATOM 350 CA ASN B 3 10.729 -1.342 -5.598 1.00 0.00 C ATOM 351 C ASN B 3 11.212 -0.340 -4.561 1.00 0.00 C ATOM 352 O ASN B 3 12.330 0.134 -4.609 1.00 0.00 O ATOM 353 CB ASN B 3 11.906 -1.914 -6.368 1.00 0.00 C ATOM 354 CG ASN B 3 11.448 -2.362 -7.758 1.00 0.00 C ATOM 355 OD1 ASN B 3 11.823 -1.776 -8.753 1.00 0.00 O ATOM 356 ND2 ASN B 3 10.647 -3.387 -7.867 1.00 0.00 N ATOM 0 HA ASN B 3 10.205 -2.158 -5.100 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.692 -1.164 -6.458 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.331 -2.758 -5.826 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.336 -3.696 -8.788 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.332 -3.879 -7.031 1.00 0.00 H new ATOM 363 N GLN B 4 10.361 0.011 -3.640 1.00 0.00 N ATOM 364 CA GLN B 4 10.752 1.011 -2.619 1.00 0.00 C ATOM 365 C GLN B 4 9.893 0.842 -1.362 1.00 0.00 C ATOM 366 O GLN B 4 8.891 0.151 -1.367 1.00 0.00 O ATOM 367 CB GLN B 4 10.528 2.399 -3.211 1.00 0.00 C ATOM 368 CG GLN B 4 10.625 3.448 -2.104 1.00 0.00 C ATOM 369 CD GLN B 4 10.579 4.848 -2.715 1.00 0.00 C ATOM 370 OE1 GLN B 4 9.991 5.050 -3.759 1.00 0.00 O ATOM 371 NE2 GLN B 4 11.179 5.832 -2.103 1.00 0.00 N ATOM 0 H GLN B 4 9.412 -0.353 -3.553 1.00 0.00 H new ATOM 0 HA GLN B 4 11.798 0.877 -2.343 1.00 0.00 H new ATOM 0 HB2 GLN B 4 11.270 2.600 -3.983 1.00 0.00 H new ATOM 0 HB3 GLN B 4 9.549 2.449 -3.689 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.805 3.322 -1.398 1.00 0.00 H new ATOM 0 HG3 GLN B 4 11.551 3.315 -1.544 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.673 5.662 -1.227 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.154 6.771 -2.501 1.00 0.00 H new ATOM 380 N HIS B 5 10.280 1.473 -0.285 1.00 0.00 N ATOM 381 CA HIS B 5 9.491 1.358 0.974 1.00 0.00 C ATOM 382 C HIS B 5 8.137 2.041 0.786 1.00 0.00 C ATOM 383 O HIS B 5 7.827 2.548 -0.274 1.00 0.00 O ATOM 384 CB HIS B 5 10.253 2.035 2.115 1.00 0.00 C ATOM 385 CG HIS B 5 11.696 1.619 2.064 1.00 0.00 C ATOM 386 ND1 HIS B 5 12.593 2.241 1.222 1.00 0.00 N ATOM 387 CD2 HIS B 5 12.377 0.645 2.740 1.00 0.00 C ATOM 388 CE1 HIS B 5 13.775 1.636 1.405 1.00 0.00 C ATOM 389 NE2 HIS B 5 13.692 0.653 2.325 1.00 0.00 N ATOM 0 H HIS B 5 11.109 2.063 -0.224 1.00 0.00 H new ATOM 0 HA HIS B 5 9.337 0.306 1.216 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.172 3.119 2.029 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.816 1.757 3.074 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.954 -0.021 3.478 1.00 0.00 H new ATOM 0 HE1 HIS B 5 14.681 1.902 0.881 1.00 0.00 H new ATOM 0 HE2 HIS B 5 14.444 0.043 2.646 1.00 0.00 H new ATOM 397 N LEU B 6 7.321 2.049 1.803 1.00 0.00 N ATOM 398 CA LEU B 6 5.983 2.688 1.674 1.00 0.00 C ATOM 399 C LEU B 6 5.502 3.170 3.036 1.00 0.00 C ATOM 400 O LEU B 6 5.810 2.593 4.057 1.00 0.00 O ATOM 401 CB LEU B 6 4.993 1.651 1.148 1.00 0.00 C ATOM 402 CG LEU B 6 4.359 2.092 -0.173 1.00 0.00 C ATOM 403 CD1 LEU B 6 4.045 3.573 -0.136 1.00 0.00 C ATOM 404 CD2 LEU B 6 5.317 1.821 -1.318 1.00 0.00 C ATOM 0 H LEU B 6 7.523 1.641 2.716 1.00 0.00 H new ATOM 0 HA LEU B 6 6.053 3.536 0.992 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.504 0.699 1.006 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.211 1.485 1.889 1.00 0.00 H new ATOM 0 HG LEU B 6 3.437 1.530 -0.319 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.594 3.873 -1.082 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.350 3.777 0.678 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.965 4.136 0.023 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.861 2.137 -2.256 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.241 2.377 -1.159 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.538 0.755 -1.363 1.00 0.00 H new ATOM 416 N CYS B 7 4.730 4.215 3.056 1.00 0.00 N ATOM 417 CA CYS B 7 4.208 4.719 4.344 1.00 0.00 C ATOM 418 C CYS B 7 3.609 6.115 4.148 1.00 0.00 C ATOM 419 O CYS B 7 3.994 6.853 3.260 1.00 0.00 O ATOM 420 CB CYS B 7 5.342 4.781 5.368 1.00 0.00 C ATOM 421 SG CYS B 7 5.077 3.519 6.637 1.00 0.00 S ATOM 0 H CYS B 7 4.439 4.741 2.232 1.00 0.00 H new ATOM 0 HA CYS B 7 3.432 4.045 4.707 1.00 0.00 H new ATOM 0 HB2 CYS B 7 6.301 4.621 4.875 1.00 0.00 H new ATOM 0 HB3 CYS B 7 5.380 5.770 5.825 1.00 0.00 H new ATOM 426 N GLY B 8 2.667 6.481 4.974 1.00 0.00 N ATOM 427 CA GLY B 8 2.039 7.826 4.848 1.00 0.00 C ATOM 428 C GLY B 8 1.446 7.994 3.447 1.00 0.00 C ATOM 429 O GLY B 8 0.932 7.061 2.859 1.00 0.00 O ATOM 0 H GLY B 8 2.304 5.904 5.733 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.258 7.944 5.600 1.00 0.00 H new ATOM 0 HA3 GLY B 8 2.781 8.602 5.034 1.00 0.00 H new ATOM 433 N SER B 9 1.510 9.181 2.910 1.00 0.00 N ATOM 434 CA SER B 9 0.950 9.417 1.551 1.00 0.00 C ATOM 435 C SER B 9 1.485 8.362 0.591 1.00 0.00 C ATOM 436 O SER B 9 0.759 7.806 -0.206 1.00 0.00 O ATOM 437 CB SER B 9 1.363 10.805 1.061 1.00 0.00 C ATOM 438 OG SER B 9 0.611 11.791 1.754 1.00 0.00 O ATOM 0 H SER B 9 1.927 9.999 3.355 1.00 0.00 H new ATOM 0 HA SER B 9 -0.137 9.355 1.592 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.429 10.960 1.228 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.193 10.890 -0.012 1.00 0.00 H new ATOM 0 HG SER B 9 0.875 12.682 1.443 1.00 0.00 H new ATOM 444 N ASP B 10 2.748 8.078 0.665 1.00 0.00 N ATOM 445 CA ASP B 10 3.330 7.054 -0.244 1.00 0.00 C ATOM 446 C ASP B 10 2.427 5.828 -0.256 1.00 0.00 C ATOM 447 O ASP B 10 1.992 5.372 -1.295 1.00 0.00 O ATOM 448 CB ASP B 10 4.720 6.648 0.256 1.00 0.00 C ATOM 449 CG ASP B 10 5.587 7.895 0.438 1.00 0.00 C ATOM 450 OD1 ASP B 10 5.471 8.526 1.476 1.00 0.00 O ATOM 451 OD2 ASP B 10 6.355 8.196 -0.461 1.00 0.00 O ATOM 0 H ASP B 10 3.406 8.509 1.315 1.00 0.00 H new ATOM 0 HA ASP B 10 3.413 7.467 -1.249 1.00 0.00 H new ATOM 0 HB2 ASP B 10 4.635 6.112 1.201 1.00 0.00 H new ATOM 0 HB3 ASP B 10 5.189 5.968 -0.455 1.00 0.00 H new ATOM 456 N LEU B 11 2.162 5.274 0.893 1.00 0.00 N ATOM 457 CA LEU B 11 1.312 4.056 0.953 1.00 0.00 C ATOM 458 C LEU B 11 0.017 4.300 0.178 1.00 0.00 C ATOM 459 O LEU B 11 -0.320 3.555 -0.720 1.00 0.00 O ATOM 460 CB LEU B 11 0.999 3.729 2.418 1.00 0.00 C ATOM 461 CG LEU B 11 0.531 2.274 2.560 1.00 0.00 C ATOM 462 CD1 LEU B 11 1.396 1.349 1.701 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.655 1.852 4.024 1.00 0.00 C ATOM 0 H LEU B 11 2.498 5.613 1.794 1.00 0.00 H new ATOM 0 HA LEU B 11 1.839 3.214 0.504 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.886 3.892 3.030 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.227 4.403 2.789 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.505 2.201 2.229 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.051 0.321 1.813 1.00 0.00 H new ATOM 0 HD12 LEU B 11 1.319 1.646 0.655 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.435 1.420 2.022 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.324 0.819 4.134 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.695 1.936 4.340 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.034 2.500 4.643 1.00 0.00 H new ATOM 475 N VAL B 12 -0.710 5.338 0.502 1.00 0.00 N ATOM 476 CA VAL B 12 -1.974 5.603 -0.244 1.00 0.00 C ATOM 477 C VAL B 12 -1.630 5.979 -1.685 1.00 0.00 C ATOM 478 O VAL B 12 -2.369 5.692 -2.606 1.00 0.00 O ATOM 479 CB VAL B 12 -2.765 6.730 0.440 1.00 0.00 C ATOM 480 CG1 VAL B 12 -2.537 6.655 1.947 1.00 0.00 C ATOM 481 CG2 VAL B 12 -2.308 8.102 -0.069 1.00 0.00 C ATOM 0 H VAL B 12 -0.487 6.005 1.241 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.597 4.709 -0.247 1.00 0.00 H new ATOM 0 HB VAL B 12 -3.823 6.606 0.208 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.095 7.451 2.439 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.879 5.689 2.319 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.474 6.771 2.160 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.881 8.884 0.429 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.248 8.236 0.147 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.469 8.163 -1.145 1.00 0.00 H new ATOM 491 N GLU B 13 -0.503 6.602 -1.891 1.00 0.00 N ATOM 492 CA GLU B 13 -0.108 6.971 -3.275 1.00 0.00 C ATOM 493 C GLU B 13 -0.196 5.708 -4.135 1.00 0.00 C ATOM 494 O GLU B 13 -0.515 5.755 -5.307 1.00 0.00 O ATOM 495 CB GLU B 13 1.325 7.547 -3.253 1.00 0.00 C ATOM 496 CG GLU B 13 2.282 6.708 -4.113 1.00 0.00 C ATOM 497 CD GLU B 13 3.609 7.452 -4.283 1.00 0.00 C ATOM 498 OE1 GLU B 13 3.918 8.272 -3.435 1.00 0.00 O ATOM 499 OE2 GLU B 13 4.293 7.188 -5.258 1.00 0.00 O ATOM 0 H GLU B 13 0.158 6.870 -1.162 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.766 7.733 -3.693 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.311 8.574 -3.618 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.690 7.579 -2.226 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.454 5.740 -3.643 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.835 6.514 -5.088 1.00 0.00 H new ATOM 506 N ALA B 14 0.072 4.577 -3.543 1.00 0.00 N ATOM 507 CA ALA B 14 -0.005 3.299 -4.294 1.00 0.00 C ATOM 508 C ALA B 14 -1.416 2.737 -4.150 1.00 0.00 C ATOM 509 O ALA B 14 -2.038 2.343 -5.114 1.00 0.00 O ATOM 510 CB ALA B 14 1.004 2.305 -3.718 1.00 0.00 C ATOM 0 H ALA B 14 0.343 4.486 -2.564 1.00 0.00 H new ATOM 0 HA ALA B 14 0.224 3.469 -5.346 1.00 0.00 H new ATOM 0 HB1 ALA B 14 0.947 1.367 -4.270 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.010 2.716 -3.805 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.776 2.122 -2.668 1.00 0.00 H new ATOM 516 N LEU B 15 -1.937 2.710 -2.953 1.00 0.00 N ATOM 517 CA LEU B 15 -3.315 2.189 -2.766 1.00 0.00 C ATOM 518 C LEU B 15 -4.237 2.916 -3.742 1.00 0.00 C ATOM 519 O LEU B 15 -5.092 2.323 -4.370 1.00 0.00 O ATOM 520 CB LEU B 15 -3.772 2.459 -1.329 1.00 0.00 C ATOM 521 CG LEU B 15 -2.802 1.803 -0.328 1.00 0.00 C ATOM 522 CD1 LEU B 15 -3.543 1.511 0.973 1.00 0.00 C ATOM 523 CD2 LEU B 15 -2.221 0.489 -0.893 1.00 0.00 C ATOM 0 H LEU B 15 -1.469 3.025 -2.103 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.343 1.115 -2.951 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.818 3.533 -1.151 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.778 2.068 -1.180 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.977 2.492 -0.146 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.860 1.047 1.684 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.925 2.442 1.391 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.375 0.835 0.774 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.540 0.049 -0.164 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -3.033 -0.209 -1.099 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.679 0.698 -1.816 1.00 0.00 H new ATOM 535 N TYR B 16 -4.060 4.202 -3.878 1.00 0.00 N ATOM 536 CA TYR B 16 -4.910 4.977 -4.821 1.00 0.00 C ATOM 537 C TYR B 16 -4.574 4.564 -6.255 1.00 0.00 C ATOM 538 O TYR B 16 -5.445 4.274 -7.050 1.00 0.00 O ATOM 539 CB TYR B 16 -4.629 6.472 -4.652 1.00 0.00 C ATOM 540 CG TYR B 16 -5.924 7.207 -4.410 1.00 0.00 C ATOM 541 CD1 TYR B 16 -6.406 7.365 -3.105 1.00 0.00 C ATOM 542 CD2 TYR B 16 -6.646 7.730 -5.492 1.00 0.00 C ATOM 543 CE1 TYR B 16 -7.610 8.046 -2.880 1.00 0.00 C ATOM 544 CE2 TYR B 16 -7.850 8.411 -5.268 1.00 0.00 C ATOM 545 CZ TYR B 16 -8.332 8.569 -3.962 1.00 0.00 C ATOM 546 OH TYR B 16 -9.517 9.238 -3.741 1.00 0.00 O ATOM 0 H TYR B 16 -3.361 4.749 -3.375 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.961 4.777 -4.613 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -3.947 6.632 -3.817 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -4.138 6.863 -5.543 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.850 6.962 -2.272 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -6.274 7.608 -6.499 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.982 8.168 -1.873 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -8.406 8.814 -6.102 1.00 0.00 H new ATOM 0 HH TYR B 16 -9.889 9.537 -4.597 1.00 0.00 H new ATOM 556 N LEU B 17 -3.311 4.542 -6.589 1.00 0.00 N ATOM 557 CA LEU B 17 -2.904 4.159 -7.971 1.00 0.00 C ATOM 558 C LEU B 17 -3.220 2.685 -8.221 1.00 0.00 C ATOM 559 O LEU B 17 -3.833 2.327 -9.207 1.00 0.00 O ATOM 560 CB LEU B 17 -1.399 4.394 -8.139 1.00 0.00 C ATOM 561 CG LEU B 17 -0.944 3.876 -9.506 1.00 0.00 C ATOM 562 CD1 LEU B 17 -1.885 4.401 -10.592 1.00 0.00 C ATOM 563 CD2 LEU B 17 0.479 4.365 -9.787 1.00 0.00 C ATOM 0 H LEU B 17 -2.541 4.774 -5.961 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.455 4.767 -8.688 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.175 5.457 -8.050 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -0.851 3.885 -7.346 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.963 2.786 -9.505 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.560 4.032 -11.565 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -2.899 4.055 -10.393 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -1.867 5.491 -10.593 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.805 3.997 -10.760 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.496 5.455 -9.787 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.151 3.992 -9.014 1.00 0.00 H new ATOM 575 N VAL B 18 -2.807 1.830 -7.334 1.00 0.00 N ATOM 576 CA VAL B 18 -3.079 0.375 -7.513 1.00 0.00 C ATOM 577 C VAL B 18 -4.572 0.171 -7.708 1.00 0.00 C ATOM 578 O VAL B 18 -5.003 -0.684 -8.456 1.00 0.00 O ATOM 579 CB VAL B 18 -2.624 -0.402 -6.277 1.00 0.00 C ATOM 580 CG1 VAL B 18 -1.214 0.021 -5.903 1.00 0.00 C ATOM 581 CG2 VAL B 18 -3.558 -0.113 -5.104 1.00 0.00 C ATOM 0 H VAL B 18 -2.291 2.073 -6.489 1.00 0.00 H new ATOM 0 HA VAL B 18 -2.532 0.012 -8.383 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.645 -1.468 -6.502 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -0.890 -0.533 -5.022 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -0.539 -0.189 -6.733 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.200 1.089 -5.686 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -3.226 -0.671 -4.228 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -3.543 0.954 -4.882 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -4.572 -0.416 -5.364 1.00 0.00 H new ATOM 591 N CYS B 19 -5.367 0.947 -7.036 1.00 0.00 N ATOM 592 CA CYS B 19 -6.831 0.794 -7.180 1.00 0.00 C ATOM 593 C CYS B 19 -7.461 2.156 -7.475 1.00 0.00 C ATOM 594 O CYS B 19 -7.911 2.414 -8.573 1.00 0.00 O ATOM 595 CB CYS B 19 -7.400 0.218 -5.888 1.00 0.00 C ATOM 596 SG CYS B 19 -6.974 -1.538 -5.789 1.00 0.00 S ATOM 0 H CYS B 19 -5.065 1.680 -6.394 1.00 0.00 H new ATOM 0 HA CYS B 19 -7.056 0.118 -8.005 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.997 0.752 -5.028 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -8.482 0.345 -5.864 1.00 0.00 H new ATOM 601 N GLY B 20 -7.485 3.036 -6.512 1.00 0.00 N ATOM 602 CA GLY B 20 -8.074 4.383 -6.758 1.00 0.00 C ATOM 603 C GLY B 20 -9.409 4.524 -6.024 1.00 0.00 C ATOM 604 O GLY B 20 -9.463 4.570 -4.811 1.00 0.00 O ATOM 0 H GLY B 20 -7.124 2.882 -5.570 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.383 5.156 -6.421 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.222 4.532 -7.828 1.00 0.00 H new ATOM 608 N GLU B 21 -10.487 4.613 -6.755 1.00 0.00 N ATOM 609 CA GLU B 21 -11.822 4.774 -6.111 1.00 0.00 C ATOM 610 C GLU B 21 -12.197 3.510 -5.332 1.00 0.00 C ATOM 611 O GLU B 21 -13.162 3.495 -4.593 1.00 0.00 O ATOM 612 CB GLU B 21 -12.875 5.031 -7.191 1.00 0.00 C ATOM 613 CG GLU B 21 -13.525 6.397 -6.961 1.00 0.00 C ATOM 614 CD GLU B 21 -14.865 6.212 -6.248 1.00 0.00 C ATOM 615 OE1 GLU B 21 -14.869 6.202 -5.028 1.00 0.00 O ATOM 616 OE2 GLU B 21 -15.866 6.083 -6.934 1.00 0.00 O ATOM 0 H GLU B 21 -10.500 4.581 -7.774 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.781 5.615 -5.419 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -12.413 4.998 -8.178 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -13.633 4.248 -7.168 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -12.867 7.028 -6.363 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -13.675 6.905 -7.914 1.00 0.00 H new ATOM 623 N ARG B 22 -11.455 2.448 -5.487 1.00 0.00 N ATOM 624 CA ARG B 22 -11.795 1.201 -4.749 1.00 0.00 C ATOM 625 C ARG B 22 -11.573 1.417 -3.250 1.00 0.00 C ATOM 626 O ARG B 22 -12.002 0.630 -2.430 1.00 0.00 O ATOM 627 CB ARG B 22 -10.913 0.057 -5.248 1.00 0.00 C ATOM 628 CG ARG B 22 -11.799 -1.089 -5.739 1.00 0.00 C ATOM 629 CD ARG B 22 -11.947 -2.131 -4.631 1.00 0.00 C ATOM 630 NE ARG B 22 -10.967 -3.231 -4.850 1.00 0.00 N ATOM 631 CZ ARG B 22 -11.273 -4.454 -4.513 1.00 0.00 C ATOM 632 NH1 ARG B 22 -12.456 -4.930 -4.790 1.00 0.00 N ATOM 633 NH2 ARG B 22 -10.396 -5.199 -3.897 1.00 0.00 N ATOM 0 H ARG B 22 -10.633 2.390 -6.089 1.00 0.00 H new ATOM 0 HA ARG B 22 -12.841 0.947 -4.922 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -10.269 0.405 -6.055 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -10.261 -0.290 -4.447 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.779 -0.707 -6.027 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -11.362 -1.546 -6.626 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -11.780 -1.669 -3.658 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -12.962 -2.529 -4.625 1.00 0.00 H new ATOM 0 HE ARG B 22 -10.057 -3.028 -5.263 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -13.141 -4.346 -5.270 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -12.696 -5.886 -4.527 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -9.472 -4.825 -3.679 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -10.634 -6.155 -3.633 1.00 0.00 H new ATOM 647 N GLY B 23 -10.916 2.484 -2.885 1.00 0.00 N ATOM 648 CA GLY B 23 -10.680 2.758 -1.439 1.00 0.00 C ATOM 649 C GLY B 23 -9.623 1.798 -0.887 1.00 0.00 C ATOM 650 O GLY B 23 -9.144 0.919 -1.575 1.00 0.00 O ATOM 0 H GLY B 23 -10.532 3.178 -3.526 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -10.352 3.789 -1.305 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -11.611 2.645 -0.883 1.00 0.00 H new ATOM 654 N PHE B 24 -9.257 1.963 0.355 1.00 0.00 N ATOM 655 CA PHE B 24 -8.233 1.067 0.965 1.00 0.00 C ATOM 656 C PHE B 24 -8.446 1.022 2.481 1.00 0.00 C ATOM 657 O PHE B 24 -9.236 1.767 3.026 1.00 0.00 O ATOM 658 CB PHE B 24 -6.826 1.594 0.657 1.00 0.00 C ATOM 659 CG PHE B 24 -6.873 3.087 0.424 1.00 0.00 C ATOM 660 CD1 PHE B 24 -7.285 3.589 -0.818 1.00 0.00 C ATOM 661 CD2 PHE B 24 -6.503 3.968 1.448 1.00 0.00 C ATOM 662 CE1 PHE B 24 -7.326 4.972 -1.036 1.00 0.00 C ATOM 663 CE2 PHE B 24 -6.542 5.353 1.229 1.00 0.00 C ATOM 664 CZ PHE B 24 -6.954 5.854 -0.014 1.00 0.00 C ATOM 0 H PHE B 24 -9.625 2.683 0.976 1.00 0.00 H new ATOM 0 HA PHE B 24 -8.333 0.065 0.549 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -6.155 1.368 1.485 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -6.426 1.092 -0.224 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.571 2.909 -1.607 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.188 3.581 2.406 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.645 5.358 -1.993 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.255 6.033 2.017 1.00 0.00 H new ATOM 0 HZ PHE B 24 -6.984 6.920 -0.183 1.00 0.00 H new ATOM 674 N PHE B 25 -7.754 0.152 3.168 1.00 0.00 N ATOM 675 CA PHE B 25 -7.933 0.064 4.647 1.00 0.00 C ATOM 676 C PHE B 25 -6.638 0.469 5.356 1.00 0.00 C ATOM 677 O PHE B 25 -5.985 -0.341 5.985 1.00 0.00 O ATOM 678 CB PHE B 25 -8.297 -1.372 5.033 1.00 0.00 C ATOM 679 CG PHE B 25 -9.149 -1.359 6.280 1.00 0.00 C ATOM 680 CD1 PHE B 25 -9.001 -0.330 7.220 1.00 0.00 C ATOM 681 CD2 PHE B 25 -10.087 -2.377 6.498 1.00 0.00 C ATOM 682 CE1 PHE B 25 -9.791 -0.319 8.377 1.00 0.00 C ATOM 683 CE2 PHE B 25 -10.877 -2.366 7.655 1.00 0.00 C ATOM 684 CZ PHE B 25 -10.729 -1.337 8.595 1.00 0.00 C ATOM 0 H PHE B 25 -7.076 -0.499 2.772 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.733 0.739 4.950 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.836 -1.854 4.217 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.392 -1.954 5.205 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.278 0.455 7.052 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -10.201 -3.170 5.774 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -9.677 0.474 9.101 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.600 -3.151 7.823 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.338 -1.329 9.487 1.00 0.00 H new ATOM 694 N TYR B 26 -6.265 1.717 5.271 1.00 0.00 N ATOM 695 CA TYR B 26 -5.018 2.170 5.953 1.00 0.00 C ATOM 696 C TYR B 26 -5.140 1.886 7.454 1.00 0.00 C ATOM 697 O TYR B 26 -5.959 2.466 8.139 1.00 0.00 O ATOM 698 CB TYR B 26 -4.831 3.672 5.723 1.00 0.00 C ATOM 699 CG TYR B 26 -3.485 4.106 6.253 1.00 0.00 C ATOM 700 CD1 TYR B 26 -2.322 3.843 5.515 1.00 0.00 C ATOM 701 CD2 TYR B 26 -3.399 4.775 7.481 1.00 0.00 C ATOM 702 CE1 TYR B 26 -1.074 4.250 6.006 1.00 0.00 C ATOM 703 CE2 TYR B 26 -2.151 5.181 7.972 1.00 0.00 C ATOM 704 CZ TYR B 26 -0.989 4.919 7.234 1.00 0.00 C ATOM 705 OH TYR B 26 0.241 5.318 7.718 1.00 0.00 O ATOM 0 H TYR B 26 -6.769 2.442 4.760 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.158 1.636 5.549 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.904 3.898 4.659 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.625 4.227 6.222 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -2.388 3.327 4.569 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.295 4.978 8.049 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -0.178 4.048 5.438 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.085 5.696 8.919 1.00 0.00 H new ATOM 0 HH TYR B 26 0.123 5.769 8.580 1.00 0.00 H new ATOM 715 N THR B 27 -4.341 0.988 7.970 1.00 0.00 N ATOM 716 CA THR B 27 -4.427 0.663 9.424 1.00 0.00 C ATOM 717 C THR B 27 -3.078 0.934 10.099 1.00 0.00 C ATOM 718 O THR B 27 -2.030 0.710 9.527 1.00 0.00 O ATOM 719 CB THR B 27 -4.795 -0.814 9.591 1.00 0.00 C ATOM 720 OG1 THR B 27 -4.353 -1.271 10.862 1.00 0.00 O ATOM 721 CG2 THR B 27 -4.125 -1.637 8.490 1.00 0.00 C ATOM 0 H THR B 27 -3.635 0.468 7.449 1.00 0.00 H new ATOM 0 HA THR B 27 -5.190 1.287 9.889 1.00 0.00 H new ATOM 0 HB THR B 27 -5.877 -0.929 9.520 1.00 0.00 H new ATOM 0 HG1 THR B 27 -4.590 -2.216 10.970 1.00 0.00 H new ATOM 0 HG21 THR B 27 -4.388 -2.688 8.610 1.00 0.00 H new ATOM 0 HG22 THR B 27 -4.466 -1.287 7.516 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.043 -1.524 8.558 1.00 0.00 H new