USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 336 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR N :NH3+ 157:sc= 1.03 (180deg=0.581) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.769 K(o=-0.77,f=0.15) USER MOD Single : A 7 GLN : amide:sc= -0.528 K(o=-0.53,f=-1.5!) USER MOD Single : A 10 ASN : amide:sc= -0.0247 X(o=-0.025,f=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.855 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot -138:sc= 0.445 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 170:sc= 0 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.605 K(o=-0.61,f=-0.0021) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 13.821 -10.177 4.544 1.00 0.00 N ATOM 2 CA TYR A 1 14.370 -9.115 3.656 1.00 0.00 C ATOM 3 C TYR A 1 13.697 -9.196 2.284 1.00 0.00 C ATOM 4 O TYR A 1 13.235 -10.239 1.871 1.00 0.00 O ATOM 5 CB TYR A 1 15.878 -9.313 3.495 1.00 0.00 C ATOM 6 CG TYR A 1 16.481 -9.696 4.824 1.00 0.00 C ATOM 7 CD1 TYR A 1 16.313 -8.860 5.936 1.00 0.00 C ATOM 8 CD2 TYR A 1 17.210 -10.885 4.948 1.00 0.00 C ATOM 9 CE1 TYR A 1 16.872 -9.214 7.170 1.00 0.00 C ATOM 10 CE2 TYR A 1 17.768 -11.240 6.183 1.00 0.00 C ATOM 11 CZ TYR A 1 17.600 -10.403 7.294 1.00 0.00 C ATOM 12 OH TYR A 1 18.151 -10.753 8.508 1.00 0.00 O ATOM 0 H1 TYR A 1 14.505 -10.386 5.299 1.00 0.00 H new ATOM 0 H2 TYR A 1 12.929 -9.849 4.966 1.00 0.00 H new ATOM 0 H3 TYR A 1 13.645 -11.038 3.988 1.00 0.00 H new ATOM 0 HA TYR A 1 14.176 -8.138 4.098 1.00 0.00 H new ATOM 0 HB2 TYR A 1 16.077 -10.090 2.756 1.00 0.00 H new ATOM 0 HB3 TYR A 1 16.338 -8.397 3.126 1.00 0.00 H new ATOM 0 HD1 TYR A 1 15.752 -7.942 5.841 1.00 0.00 H new ATOM 0 HD2 TYR A 1 17.342 -11.529 4.091 1.00 0.00 H new ATOM 0 HE1 TYR A 1 16.741 -8.569 8.027 1.00 0.00 H new ATOM 0 HE2 TYR A 1 18.328 -12.159 6.279 1.00 0.00 H new ATOM 0 HH TYR A 1 18.622 -11.608 8.419 1.00 0.00 H new ATOM 24 N SER A 2 13.636 -8.101 1.577 1.00 0.00 N ATOM 25 CA SER A 2 12.991 -8.117 0.233 1.00 0.00 C ATOM 26 C SER A 2 11.543 -8.594 0.370 1.00 0.00 C ATOM 27 O SER A 2 11.282 -9.743 0.674 1.00 0.00 O ATOM 28 CB SER A 2 13.756 -9.069 -0.687 1.00 0.00 C ATOM 29 OG SER A 2 14.726 -8.334 -1.420 1.00 0.00 O ATOM 0 H SER A 2 14.004 -7.197 1.871 1.00 0.00 H new ATOM 0 HA SER A 2 13.005 -7.113 -0.190 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.241 -9.849 -0.100 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.067 -9.566 -1.370 1.00 0.00 H new ATOM 0 HG SER A 2 15.220 -8.941 -2.010 1.00 0.00 H new ATOM 35 N ARG A 3 10.596 -7.723 0.147 1.00 0.00 N ATOM 36 CA ARG A 3 9.168 -8.128 0.263 1.00 0.00 C ATOM 37 C ARG A 3 8.273 -6.976 -0.200 1.00 0.00 C ATOM 38 O ARG A 3 8.652 -5.822 -0.144 1.00 0.00 O ATOM 39 CB ARG A 3 8.850 -8.466 1.720 1.00 0.00 C ATOM 40 CG ARG A 3 9.450 -7.396 2.636 1.00 0.00 C ATOM 41 CD ARG A 3 10.402 -8.055 3.634 1.00 0.00 C ATOM 42 NE ARG A 3 10.315 -7.350 4.944 1.00 0.00 N ATOM 43 CZ ARG A 3 10.148 -8.031 6.045 1.00 0.00 C ATOM 44 NH1 ARG A 3 9.336 -9.054 6.061 1.00 0.00 N ATOM 45 NH2 ARG A 3 10.793 -7.693 7.127 1.00 0.00 N ATOM 0 H ARG A 3 10.751 -6.748 -0.111 1.00 0.00 H new ATOM 0 HA ARG A 3 8.987 -9.003 -0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 3 7.771 -8.520 1.865 1.00 0.00 H new ATOM 0 HB3 ARG A 3 9.255 -9.446 1.974 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.984 -6.653 2.044 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.657 -6.870 3.167 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.145 -9.107 3.757 1.00 0.00 H new ATOM 0 HD3 ARG A 3 11.424 -8.019 3.257 1.00 0.00 H new ATOM 0 HE ARG A 3 10.386 -6.333 4.980 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.834 -9.320 5.214 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.204 -9.587 6.920 1.00 0.00 H new ATOM 0 HH21 ARG A 3 11.429 -6.896 7.114 1.00 0.00 H new ATOM 0 HH22 ARG A 3 10.662 -8.226 7.987 1.00 0.00 H new ATOM 59 N CYS A 4 7.089 -7.280 -0.659 1.00 0.00 N ATOM 60 CA CYS A 4 6.174 -6.199 -1.125 1.00 0.00 C ATOM 61 C CYS A 4 5.060 -5.989 -0.094 1.00 0.00 C ATOM 62 O CYS A 4 3.895 -6.180 -0.377 1.00 0.00 O ATOM 63 CB CYS A 4 5.558 -6.595 -2.469 1.00 0.00 C ATOM 64 SG CYS A 4 4.819 -8.244 -2.336 1.00 0.00 S ATOM 0 H CYS A 4 6.717 -8.227 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 4 6.738 -5.274 -1.242 1.00 0.00 H new ATOM 0 HB2 CYS A 4 4.800 -5.868 -2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 4 6.322 -6.589 -3.246 1.00 0.00 H new ATOM 69 N GLN A 5 5.413 -5.594 1.099 1.00 0.00 N ATOM 70 CA GLN A 5 4.377 -5.367 2.148 1.00 0.00 C ATOM 71 C GLN A 5 3.624 -6.672 2.422 1.00 0.00 C ATOM 72 O GLN A 5 3.953 -7.714 1.891 1.00 0.00 O ATOM 73 CB GLN A 5 3.387 -4.306 1.661 1.00 0.00 C ATOM 74 CG GLN A 5 4.015 -2.918 1.811 1.00 0.00 C ATOM 75 CD GLN A 5 3.524 -2.272 3.107 1.00 0.00 C ATOM 76 OE1 GLN A 5 3.333 -1.074 3.168 1.00 0.00 O ATOM 77 NE2 GLN A 5 3.311 -3.022 4.154 1.00 0.00 N ATOM 0 H GLN A 5 6.374 -5.419 1.393 1.00 0.00 H new ATOM 0 HA GLN A 5 4.860 -5.028 3.065 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.125 -4.488 0.619 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.463 -4.363 2.236 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.102 -2.998 1.822 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.750 -2.293 0.958 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.472 -4.028 4.102 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.984 -2.602 5.024 1.00 0.00 H new ATOM 86 N LEU A 6 2.616 -6.622 3.248 1.00 0.00 N ATOM 87 CA LEU A 6 1.840 -7.856 3.559 1.00 0.00 C ATOM 88 C LEU A 6 0.355 -7.596 3.306 1.00 0.00 C ATOM 89 O LEU A 6 -0.057 -6.479 3.062 1.00 0.00 O ATOM 90 CB LEU A 6 2.042 -8.230 5.030 1.00 0.00 C ATOM 91 CG LEU A 6 3.419 -8.869 5.212 1.00 0.00 C ATOM 92 CD1 LEU A 6 4.453 -7.780 5.499 1.00 0.00 C ATOM 93 CD2 LEU A 6 3.372 -9.848 6.388 1.00 0.00 C ATOM 0 H LEU A 6 2.295 -5.778 3.722 1.00 0.00 H new ATOM 0 HA LEU A 6 2.185 -8.672 2.924 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.956 -7.342 5.657 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.263 -8.922 5.350 1.00 0.00 H new ATOM 0 HG LEU A 6 3.696 -9.402 4.303 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.435 -8.236 5.629 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.485 -7.080 4.664 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.177 -7.247 6.409 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.353 -10.305 6.520 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.096 -9.313 7.296 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.634 -10.624 6.186 1.00 0.00 H new ATOM 105 N GLN A 7 -0.455 -8.619 3.365 1.00 0.00 N ATOM 106 CA GLN A 7 -1.913 -8.426 3.130 1.00 0.00 C ATOM 107 C GLN A 7 -2.538 -7.758 4.358 1.00 0.00 C ATOM 108 O GLN A 7 -2.145 -8.010 5.480 1.00 0.00 O ATOM 109 CB GLN A 7 -2.577 -9.785 2.894 1.00 0.00 C ATOM 110 CG GLN A 7 -4.087 -9.595 2.737 1.00 0.00 C ATOM 111 CD GLN A 7 -4.732 -10.933 2.369 1.00 0.00 C ATOM 112 OE1 GLN A 7 -4.072 -11.954 2.343 1.00 0.00 O ATOM 113 NE2 GLN A 7 -6.005 -10.972 2.084 1.00 0.00 N ATOM 0 H GLN A 7 -0.170 -9.578 3.565 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.062 -7.794 2.254 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.164 -10.253 2.001 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.369 -10.453 3.729 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.515 -9.215 3.665 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.293 -8.855 1.964 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -6.559 -10.116 2.106 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -6.446 -11.859 1.840 1.00 0.00 H new ATOM 122 N GLY A 8 -3.505 -6.909 4.156 1.00 0.00 N ATOM 123 CA GLY A 8 -4.150 -6.227 5.315 1.00 0.00 C ATOM 124 C GLY A 8 -3.081 -5.513 6.145 1.00 0.00 C ATOM 125 O GLY A 8 -2.675 -5.985 7.188 1.00 0.00 O ATOM 0 H GLY A 8 -3.878 -6.657 3.241 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.891 -5.510 4.962 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.678 -6.955 5.931 1.00 0.00 H new ATOM 129 N PHE A 9 -2.623 -4.380 5.690 1.00 0.00 N ATOM 130 CA PHE A 9 -1.581 -3.637 6.455 1.00 0.00 C ATOM 131 C PHE A 9 -1.667 -2.147 6.120 1.00 0.00 C ATOM 132 O PHE A 9 -2.653 -1.677 5.587 1.00 0.00 O ATOM 133 CB PHE A 9 -0.197 -4.171 6.077 1.00 0.00 C ATOM 134 CG PHE A 9 0.357 -4.989 7.218 1.00 0.00 C ATOM 135 CD1 PHE A 9 1.050 -4.359 8.260 1.00 0.00 C ATOM 136 CD2 PHE A 9 0.179 -6.377 7.237 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.563 -5.117 9.320 1.00 0.00 C ATOM 138 CE2 PHE A 9 0.692 -7.135 8.295 1.00 0.00 C ATOM 139 CZ PHE A 9 1.385 -6.506 9.337 1.00 0.00 C ATOM 0 H PHE A 9 -2.924 -3.936 4.822 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.744 -3.776 7.524 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -0.265 -4.782 5.177 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.474 -3.343 5.850 1.00 0.00 H new ATOM 0 HD1 PHE A 9 1.189 -3.288 8.246 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.355 -6.863 6.434 1.00 0.00 H new ATOM 0 HE1 PHE A 9 2.096 -4.631 10.124 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.554 -8.206 8.308 1.00 0.00 H new ATOM 0 HZ PHE A 9 1.782 -7.092 10.153 1.00 0.00 H new ATOM 149 N ASN A 10 -0.643 -1.398 6.429 1.00 0.00 N ATOM 150 CA ASN A 10 -0.670 0.061 6.131 1.00 0.00 C ATOM 151 C ASN A 10 0.014 0.328 4.789 1.00 0.00 C ATOM 152 O ASN A 10 1.010 -0.285 4.457 1.00 0.00 O ATOM 153 CB ASN A 10 0.068 0.821 7.236 1.00 0.00 C ATOM 154 CG ASN A 10 -0.473 0.389 8.601 1.00 0.00 C ATOM 155 OD1 ASN A 10 0.285 0.055 9.490 1.00 0.00 O ATOM 156 ND2 ASN A 10 -1.763 0.382 8.806 1.00 0.00 N ATOM 0 H ASN A 10 0.211 -1.734 6.875 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.705 0.398 6.082 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.138 0.621 7.177 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.064 1.895 7.104 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.134 0.096 9.712 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.399 0.662 8.060 1.00 0.00 H new ATOM 163 N CYS A 11 -0.512 1.239 4.016 1.00 0.00 N ATOM 164 CA CYS A 11 0.110 1.548 2.697 1.00 0.00 C ATOM 165 C CYS A 11 -0.001 3.049 2.425 1.00 0.00 C ATOM 166 O CYS A 11 -0.943 3.697 2.838 1.00 0.00 O ATOM 167 CB CYS A 11 -0.618 0.776 1.593 1.00 0.00 C ATOM 168 SG CYS A 11 0.041 1.267 -0.019 1.00 0.00 S ATOM 0 H CYS A 11 -1.345 1.782 4.241 1.00 0.00 H new ATOM 0 HA CYS A 11 1.160 1.254 2.712 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.490 -0.297 1.739 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.688 0.978 1.638 1.00 0.00 H new ATOM 173 N VAL A 12 0.953 3.609 1.733 1.00 0.00 N ATOM 174 CA VAL A 12 0.900 5.068 1.438 1.00 0.00 C ATOM 175 C VAL A 12 0.198 5.293 0.097 1.00 0.00 C ATOM 176 O VAL A 12 0.187 4.432 -0.760 1.00 0.00 O ATOM 177 CB VAL A 12 2.324 5.630 1.378 1.00 0.00 C ATOM 178 CG1 VAL A 12 2.993 5.202 0.070 1.00 0.00 C ATOM 179 CG2 VAL A 12 2.270 7.158 1.446 1.00 0.00 C ATOM 0 H VAL A 12 1.766 3.119 1.360 1.00 0.00 H new ATOM 0 HA VAL A 12 0.345 5.579 2.225 1.00 0.00 H new ATOM 0 HB VAL A 12 2.900 5.246 2.220 1.00 0.00 H new ATOM 0 HG11 VAL A 12 4.006 5.604 0.031 1.00 0.00 H new ATOM 0 HG12 VAL A 12 3.032 4.114 0.020 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.419 5.583 -0.774 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.282 7.560 1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 12 1.692 7.539 0.604 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.797 7.464 2.379 1.00 0.00 H new ATOM 189 N VAL A 13 -0.386 6.444 -0.092 1.00 0.00 N ATOM 190 CA VAL A 13 -1.086 6.723 -1.377 1.00 0.00 C ATOM 191 C VAL A 13 -0.482 7.969 -2.027 1.00 0.00 C ATOM 192 O VAL A 13 -0.497 8.121 -3.233 1.00 0.00 O ATOM 193 CB VAL A 13 -2.572 6.958 -1.110 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.121 5.821 -0.242 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.756 8.289 -0.377 1.00 0.00 C ATOM 0 H VAL A 13 -0.409 7.204 0.588 1.00 0.00 H new ATOM 0 HA VAL A 13 -0.968 5.870 -2.046 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.110 6.987 -2.058 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.181 5.988 -0.051 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -2.991 4.872 -0.761 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -2.582 5.793 0.705 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.816 8.456 -0.187 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.218 8.260 0.570 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.365 9.100 -0.992 1.00 0.00 H new ATOM 205 N ARG A 14 0.052 8.863 -1.239 1.00 0.00 N ATOM 206 CA ARG A 14 0.657 10.096 -1.812 1.00 0.00 C ATOM 207 C ARG A 14 2.148 10.141 -1.473 1.00 0.00 C ATOM 208 O ARG A 14 2.962 10.579 -2.261 1.00 0.00 O ATOM 209 CB ARG A 14 -0.038 11.327 -1.221 1.00 0.00 C ATOM 210 CG ARG A 14 0.096 12.505 -2.187 1.00 0.00 C ATOM 211 CD ARG A 14 0.730 13.692 -1.458 1.00 0.00 C ATOM 212 NE ARG A 14 0.328 14.960 -2.130 1.00 0.00 N ATOM 213 CZ ARG A 14 -0.416 15.826 -1.495 1.00 0.00 C ATOM 214 NH1 ARG A 14 0.088 16.526 -0.516 1.00 0.00 N ATOM 215 NH2 ARG A 14 -1.663 15.992 -1.842 1.00 0.00 N ATOM 0 H ARG A 14 0.095 8.791 -0.222 1.00 0.00 H new ATOM 0 HA ARG A 14 0.532 10.091 -2.895 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -1.091 11.111 -1.039 1.00 0.00 H new ATOM 0 HB3 ARG A 14 0.406 11.581 -0.258 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.709 12.220 -3.042 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.883 12.784 -2.576 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.412 13.704 -0.415 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.816 13.596 -1.459 1.00 0.00 H new ATOM 0 HE ARG A 14 0.633 15.151 -3.084 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.063 16.397 -0.246 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.493 17.202 -0.020 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -2.056 15.446 -2.608 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.245 16.668 -1.347 1.00 0.00 H new ATOM 229 N SER A 15 2.508 9.687 -0.306 1.00 0.00 N ATOM 230 CA SER A 15 3.946 9.699 0.088 1.00 0.00 C ATOM 231 C SER A 15 4.475 11.134 0.059 1.00 0.00 C ATOM 232 O SER A 15 3.916 11.998 -0.589 1.00 0.00 O ATOM 233 CB SER A 15 4.749 8.842 -0.891 1.00 0.00 C ATOM 234 OG SER A 15 5.068 7.599 -0.277 1.00 0.00 O ATOM 0 H SER A 15 1.869 9.308 0.393 1.00 0.00 H new ATOM 0 HA SER A 15 4.048 9.296 1.096 1.00 0.00 H new ATOM 0 HB2 SER A 15 4.173 8.674 -1.801 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.662 9.361 -1.182 1.00 0.00 H new ATOM 0 HG SER A 15 5.581 7.047 -0.903 1.00 0.00 H new ATOM 240 N TYR A 16 5.546 11.394 0.754 1.00 0.00 N ATOM 241 CA TYR A 16 6.112 12.774 0.766 1.00 0.00 C ATOM 242 C TYR A 16 7.616 12.707 1.038 1.00 0.00 C ATOM 243 O TYR A 16 8.068 12.936 2.141 1.00 0.00 O ATOM 244 CB TYR A 16 5.432 13.594 1.865 1.00 0.00 C ATOM 245 CG TYR A 16 5.238 12.734 3.090 1.00 0.00 C ATOM 246 CD1 TYR A 16 4.079 11.961 3.224 1.00 0.00 C ATOM 247 CD2 TYR A 16 6.217 12.709 4.091 1.00 0.00 C ATOM 248 CE1 TYR A 16 3.899 11.162 4.362 1.00 0.00 C ATOM 249 CE2 TYR A 16 6.037 11.912 5.228 1.00 0.00 C ATOM 250 CZ TYR A 16 4.878 11.138 5.362 1.00 0.00 C ATOM 251 OH TYR A 16 4.698 10.351 6.482 1.00 0.00 O ATOM 0 H TYR A 16 6.055 10.711 1.315 1.00 0.00 H new ATOM 0 HA TYR A 16 5.938 13.246 -0.201 1.00 0.00 H new ATOM 0 HB2 TYR A 16 6.039 14.465 2.112 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.470 13.966 1.513 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.324 11.980 2.452 1.00 0.00 H new ATOM 0 HD2 TYR A 16 7.112 13.305 3.986 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.005 10.565 4.467 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.791 11.894 6.001 1.00 0.00 H new ATOM 0 HH TYR A 16 5.470 10.448 7.078 1.00 0.00 H new ATOM 261 N GLY A 17 8.397 12.397 0.038 1.00 0.00 N ATOM 262 CA GLY A 17 9.871 12.317 0.239 1.00 0.00 C ATOM 263 C GLY A 17 10.193 11.238 1.276 1.00 0.00 C ATOM 264 O GLY A 17 10.838 11.493 2.271 1.00 0.00 O ATOM 0 H GLY A 17 8.077 12.196 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.364 12.086 -0.705 1.00 0.00 H new ATOM 0 HA3 GLY A 17 10.255 13.281 0.572 1.00 0.00 H new ATOM 268 N LEU A 18 9.747 10.031 1.047 1.00 0.00 N ATOM 269 CA LEU A 18 10.031 8.936 2.019 1.00 0.00 C ATOM 270 C LEU A 18 10.093 7.598 1.275 1.00 0.00 C ATOM 271 O LEU A 18 9.353 7.379 0.337 1.00 0.00 O ATOM 272 CB LEU A 18 8.918 8.884 3.067 1.00 0.00 C ATOM 273 CG LEU A 18 9.509 9.128 4.457 1.00 0.00 C ATOM 274 CD1 LEU A 18 9.125 10.531 4.934 1.00 0.00 C ATOM 275 CD2 LEU A 18 8.960 8.088 5.434 1.00 0.00 C ATOM 0 H LEU A 18 9.200 9.757 0.231 1.00 0.00 H new ATOM 0 HA LEU A 18 10.985 9.124 2.511 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.161 9.636 2.846 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.422 7.914 3.037 1.00 0.00 H new ATOM 0 HG LEU A 18 10.595 9.044 4.411 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.545 10.706 5.924 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.517 11.272 4.237 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.039 10.615 4.981 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.381 8.261 6.424 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.874 8.171 5.481 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.233 7.089 5.094 1.00 0.00 H new ATOM 287 N PRO A 19 10.977 6.740 1.719 1.00 0.00 N ATOM 288 CA PRO A 19 11.164 5.409 1.116 1.00 0.00 C ATOM 289 C PRO A 19 10.070 4.447 1.593 1.00 0.00 C ATOM 290 O PRO A 19 10.127 3.923 2.688 1.00 0.00 O ATOM 291 CB PRO A 19 12.538 4.972 1.630 1.00 0.00 C ATOM 292 CG PRO A 19 12.800 5.787 2.919 1.00 0.00 C ATOM 293 CD PRO A 19 11.875 7.017 2.860 1.00 0.00 C ATOM 0 HA PRO A 19 11.105 5.419 0.028 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.553 3.902 1.837 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.311 5.164 0.885 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.591 5.188 3.805 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.845 6.091 2.979 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.315 7.139 3.787 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.442 7.935 2.707 1.00 0.00 H new ATOM 301 N THR A 20 9.077 4.211 0.779 1.00 0.00 N ATOM 302 CA THR A 20 7.983 3.284 1.188 1.00 0.00 C ATOM 303 C THR A 20 7.657 2.339 0.030 1.00 0.00 C ATOM 304 O THR A 20 7.221 2.760 -1.023 1.00 0.00 O ATOM 305 CB THR A 20 6.738 4.094 1.554 1.00 0.00 C ATOM 306 OG1 THR A 20 7.129 5.276 2.235 1.00 0.00 O ATOM 307 CG2 THR A 20 5.830 3.258 2.456 1.00 0.00 C ATOM 0 H THR A 20 8.976 4.619 -0.150 1.00 0.00 H new ATOM 0 HA THR A 20 8.303 2.702 2.052 1.00 0.00 H new ATOM 0 HB THR A 20 6.197 4.360 0.646 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.333 5.797 2.469 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.943 3.836 2.716 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.531 2.351 1.931 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.368 2.990 3.365 1.00 0.00 H new ATOM 315 N ILE A 21 7.863 1.063 0.216 1.00 0.00 N ATOM 316 CA ILE A 21 7.562 0.094 -0.874 1.00 0.00 C ATOM 317 C ILE A 21 6.073 -0.277 -0.828 1.00 0.00 C ATOM 318 O ILE A 21 5.579 -0.700 0.196 1.00 0.00 O ATOM 319 CB ILE A 21 8.405 -1.167 -0.676 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.888 -0.816 -0.826 1.00 0.00 C ATOM 321 CG2 ILE A 21 8.021 -2.212 -1.725 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.719 -2.100 -0.818 1.00 0.00 C ATOM 0 H ILE A 21 8.226 0.651 1.075 1.00 0.00 H new ATOM 0 HA ILE A 21 7.797 0.544 -1.839 1.00 0.00 H new ATOM 0 HB ILE A 21 8.224 -1.571 0.320 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.051 -0.270 -1.755 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.202 -0.162 -0.013 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.623 -3.109 -1.582 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.965 -2.462 -1.620 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.201 -1.810 -2.722 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.775 -1.851 -0.925 1.00 0.00 H new ATOM 0 HD12 ILE A 21 10.564 -2.628 0.123 1.00 0.00 H new ATOM 0 HD13 ILE A 21 10.411 -2.738 -1.647 1.00 0.00 H new ATOM 334 N PRO A 22 5.398 -0.102 -1.940 1.00 0.00 N ATOM 335 CA PRO A 22 3.961 -0.411 -2.048 1.00 0.00 C ATOM 336 C PRO A 22 3.751 -1.921 -2.203 1.00 0.00 C ATOM 337 O PRO A 22 4.690 -2.676 -2.348 1.00 0.00 O ATOM 338 CB PRO A 22 3.525 0.333 -3.313 1.00 0.00 C ATOM 339 CG PRO A 22 4.806 0.547 -4.154 1.00 0.00 C ATOM 340 CD PRO A 22 5.998 0.416 -3.188 1.00 0.00 C ATOM 0 HA PRO A 22 3.391 -0.113 -1.168 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.787 -0.245 -3.869 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.060 1.287 -3.063 1.00 0.00 H new ATOM 0 HG2 PRO A 22 4.872 -0.192 -4.953 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.798 1.529 -4.628 1.00 0.00 H new ATOM 0 HD2 PRO A 22 6.754 -0.265 -3.579 1.00 0.00 H new ATOM 0 HD3 PRO A 22 6.487 1.377 -3.026 1.00 0.00 H new ATOM 348 N CYS A 23 2.523 -2.364 -2.176 1.00 0.00 N ATOM 349 CA CYS A 23 2.256 -3.822 -2.323 1.00 0.00 C ATOM 350 C CYS A 23 2.623 -4.267 -3.739 1.00 0.00 C ATOM 351 O CYS A 23 2.593 -3.490 -4.673 1.00 0.00 O ATOM 352 CB CYS A 23 0.772 -4.098 -2.072 1.00 0.00 C ATOM 353 SG CYS A 23 0.217 -3.155 -0.630 1.00 0.00 S ATOM 0 H CYS A 23 1.695 -1.780 -2.059 1.00 0.00 H new ATOM 0 HA CYS A 23 2.856 -4.375 -1.600 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.186 -3.820 -2.948 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.612 -5.163 -1.906 1.00 0.00 H new ATOM 358 N CYS A 24 2.968 -5.514 -3.908 1.00 0.00 N ATOM 359 CA CYS A 24 3.336 -6.011 -5.263 1.00 0.00 C ATOM 360 C CYS A 24 2.074 -6.468 -5.999 1.00 0.00 C ATOM 361 O CYS A 24 0.978 -6.385 -5.479 1.00 0.00 O ATOM 362 CB CYS A 24 4.305 -7.188 -5.132 1.00 0.00 C ATOM 363 SG CYS A 24 3.634 -8.399 -3.965 1.00 0.00 S ATOM 0 H CYS A 24 3.011 -6.211 -3.165 1.00 0.00 H new ATOM 0 HA CYS A 24 3.815 -5.209 -5.825 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.462 -7.653 -6.105 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.277 -6.835 -4.787 1.00 0.00 H new ATOM 368 N ARG A 25 2.217 -6.949 -7.203 1.00 0.00 N ATOM 369 CA ARG A 25 1.022 -7.410 -7.969 1.00 0.00 C ATOM 370 C ARG A 25 0.202 -8.366 -7.101 1.00 0.00 C ATOM 371 O ARG A 25 0.738 -9.148 -6.341 1.00 0.00 O ATOM 372 CB ARG A 25 1.477 -8.135 -9.238 1.00 0.00 C ATOM 373 CG ARG A 25 0.255 -8.514 -10.076 1.00 0.00 C ATOM 374 CD ARG A 25 0.638 -8.547 -11.556 1.00 0.00 C ATOM 375 NE ARG A 25 -0.418 -7.871 -12.361 1.00 0.00 N ATOM 376 CZ ARG A 25 -1.584 -8.436 -12.515 1.00 0.00 C ATOM 377 NH1 ARG A 25 -1.709 -9.474 -13.296 1.00 0.00 N ATOM 378 NH2 ARG A 25 -2.627 -7.965 -11.887 1.00 0.00 N ATOM 0 H ARG A 25 3.108 -7.043 -7.690 1.00 0.00 H new ATOM 0 HA ARG A 25 0.410 -6.550 -8.243 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.143 -7.495 -9.816 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.043 -9.029 -8.976 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.123 -9.488 -9.766 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.547 -7.794 -9.914 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.597 -8.050 -11.705 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.758 -9.578 -11.888 1.00 0.00 H new ATOM 0 HE ARG A 25 -0.229 -6.966 -12.792 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -0.895 -9.844 -13.787 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.621 -9.915 -13.416 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.531 -7.155 -11.275 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -3.538 -8.407 -12.008 1.00 0.00 H new ATOM 392 N GLY A 26 -1.098 -8.314 -7.209 1.00 0.00 N ATOM 393 CA GLY A 26 -1.953 -9.221 -6.392 1.00 0.00 C ATOM 394 C GLY A 26 -2.691 -8.410 -5.328 1.00 0.00 C ATOM 395 O GLY A 26 -3.810 -8.715 -4.965 1.00 0.00 O ATOM 0 H GLY A 26 -1.605 -7.682 -7.828 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.669 -9.737 -7.032 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.339 -9.987 -5.919 1.00 0.00 H new ATOM 399 N LEU A 27 -2.074 -7.378 -4.824 1.00 0.00 N ATOM 400 CA LEU A 27 -2.739 -6.545 -3.783 1.00 0.00 C ATOM 401 C LEU A 27 -3.203 -5.226 -4.406 1.00 0.00 C ATOM 402 O LEU A 27 -3.197 -5.061 -5.609 1.00 0.00 O ATOM 403 CB LEU A 27 -1.747 -6.256 -2.655 1.00 0.00 C ATOM 404 CG LEU A 27 -1.186 -7.573 -2.119 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.347 -7.298 -0.870 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.342 -8.510 -1.761 1.00 0.00 C ATOM 0 H LEU A 27 -1.137 -7.075 -5.088 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.600 -7.080 -3.382 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.937 -5.626 -3.022 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.241 -5.706 -1.854 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.562 -8.040 -2.881 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.054 -8.237 -0.487 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.475 -6.629 -1.124 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.971 -6.832 -0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.944 -9.450 -1.379 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.966 -8.043 -0.999 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.941 -8.705 -2.650 1.00 0.00 H new ATOM 418 N THR A 28 -3.604 -4.284 -3.595 1.00 0.00 N ATOM 419 CA THR A 28 -4.065 -2.979 -4.141 1.00 0.00 C ATOM 420 C THR A 28 -4.002 -1.916 -3.045 1.00 0.00 C ATOM 421 O THR A 28 -4.650 -2.024 -2.022 1.00 0.00 O ATOM 422 CB THR A 28 -5.506 -3.114 -4.639 1.00 0.00 C ATOM 423 OG1 THR A 28 -5.879 -4.485 -4.641 1.00 0.00 O ATOM 424 CG2 THR A 28 -5.612 -2.552 -6.059 1.00 0.00 C ATOM 0 H THR A 28 -3.632 -4.364 -2.578 1.00 0.00 H new ATOM 0 HA THR A 28 -3.421 -2.685 -4.969 1.00 0.00 H new ATOM 0 HB THR A 28 -6.172 -2.557 -3.980 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.380 -4.686 -5.459 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.638 -2.649 -6.413 1.00 0.00 H new ATOM 0 HG22 THR A 28 -5.327 -1.500 -6.056 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.947 -3.107 -6.720 1.00 0.00 H new ATOM 432 N CYS A 29 -3.227 -0.886 -3.246 1.00 0.00 N ATOM 433 CA CYS A 29 -3.122 0.185 -2.215 1.00 0.00 C ATOM 434 C CYS A 29 -4.292 1.159 -2.371 1.00 0.00 C ATOM 435 O CYS A 29 -4.323 1.965 -3.278 1.00 0.00 O ATOM 436 CB CYS A 29 -1.802 0.938 -2.394 1.00 0.00 C ATOM 437 SG CYS A 29 -1.548 2.051 -0.989 1.00 0.00 S ATOM 0 H CYS A 29 -2.661 -0.740 -4.082 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.152 -0.262 -1.221 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.975 0.232 -2.467 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.818 1.506 -3.324 1.00 0.00 H new ATOM 442 N ARG A 30 -5.253 1.091 -1.490 1.00 0.00 N ATOM 443 CA ARG A 30 -6.420 2.012 -1.589 1.00 0.00 C ATOM 444 C ARG A 30 -6.387 3.002 -0.421 1.00 0.00 C ATOM 445 O ARG A 30 -6.072 2.646 0.698 1.00 0.00 O ATOM 446 CB ARG A 30 -7.716 1.201 -1.531 1.00 0.00 C ATOM 447 CG ARG A 30 -8.755 1.834 -2.462 1.00 0.00 C ATOM 448 CD ARG A 30 -9.348 0.756 -3.372 1.00 0.00 C ATOM 449 NE ARG A 30 -10.600 1.269 -3.998 1.00 0.00 N ATOM 450 CZ ARG A 30 -10.631 1.519 -5.278 1.00 0.00 C ATOM 451 NH1 ARG A 30 -9.534 1.838 -5.908 1.00 0.00 N ATOM 452 NH2 ARG A 30 -11.761 1.455 -5.929 1.00 0.00 N ATOM 0 H ARG A 30 -5.280 0.438 -0.707 1.00 0.00 H new ATOM 0 HA ARG A 30 -6.374 2.558 -2.532 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.526 0.170 -1.828 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.095 1.174 -0.510 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.544 2.305 -1.877 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.292 2.617 -3.062 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -8.629 0.480 -4.144 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -9.559 -0.145 -2.797 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.431 1.424 -3.427 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.651 1.892 -5.400 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.559 2.033 -6.909 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -12.620 1.209 -5.437 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -11.785 1.651 -6.930 1.00 0.00 H new ATOM 466 N SER A 31 -6.707 4.241 -0.673 1.00 0.00 N ATOM 467 CA SER A 31 -6.695 5.251 0.424 1.00 0.00 C ATOM 468 C SER A 31 -7.902 5.031 1.336 1.00 0.00 C ATOM 469 O SER A 31 -8.829 4.320 0.997 1.00 0.00 O ATOM 470 CB SER A 31 -6.759 6.655 -0.178 1.00 0.00 C ATOM 471 OG SER A 31 -8.064 6.884 -0.696 1.00 0.00 O ATOM 0 H SER A 31 -6.976 4.598 -1.590 1.00 0.00 H new ATOM 0 HA SER A 31 -5.779 5.145 1.005 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.520 7.400 0.581 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.017 6.758 -0.970 1.00 0.00 H new ATOM 0 HG SER A 31 -8.110 7.784 -1.081 1.00 0.00 H new ATOM 477 N TYR A 32 -7.902 5.635 2.493 1.00 0.00 N ATOM 478 CA TYR A 32 -9.049 5.459 3.426 1.00 0.00 C ATOM 479 C TYR A 32 -10.339 5.915 2.742 1.00 0.00 C ATOM 480 O TYR A 32 -11.293 5.169 2.632 1.00 0.00 O ATOM 481 CB TYR A 32 -8.819 6.297 4.685 1.00 0.00 C ATOM 482 CG TYR A 32 -7.772 5.634 5.547 1.00 0.00 C ATOM 483 CD1 TYR A 32 -8.073 4.448 6.229 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.500 6.207 5.667 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.103 3.835 7.030 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.529 5.593 6.467 1.00 0.00 C ATOM 487 CZ TYR A 32 -5.830 4.408 7.148 1.00 0.00 C ATOM 488 OH TYR A 32 -4.873 3.803 7.937 1.00 0.00 O ATOM 0 H TYR A 32 -7.156 6.243 2.832 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.133 4.407 3.700 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.497 7.302 4.412 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.751 6.401 5.241 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -9.054 4.006 6.137 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.268 7.122 5.143 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.335 2.921 7.557 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.547 6.034 6.559 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.046 4.328 7.909 1.00 0.00 H new ATOM 498 N PHE A 33 -10.380 7.136 2.277 1.00 0.00 N ATOM 499 CA PHE A 33 -11.609 7.636 1.601 1.00 0.00 C ATOM 500 C PHE A 33 -11.571 9.166 1.507 1.00 0.00 C ATOM 501 O PHE A 33 -11.766 9.720 0.443 1.00 0.00 O ATOM 502 CB PHE A 33 -12.843 7.206 2.399 1.00 0.00 C ATOM 503 CG PHE A 33 -13.672 6.248 1.574 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.044 5.337 0.715 1.00 0.00 C ATOM 505 CD2 PHE A 33 -15.069 6.269 1.670 1.00 0.00 C ATOM 506 CE1 PHE A 33 -13.812 4.450 -0.047 1.00 0.00 C ATOM 507 CE2 PHE A 33 -15.837 5.383 0.907 1.00 0.00 C ATOM 508 CZ PHE A 33 -15.209 4.472 0.048 1.00 0.00 C ATOM 0 H PHE A 33 -9.614 7.807 2.337 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.658 7.217 0.596 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.538 6.730 3.331 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -13.438 8.079 2.667 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.967 5.319 0.641 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -15.554 6.970 2.334 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -13.327 3.748 -0.709 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -16.914 5.401 0.980 1.00 0.00 H new ATOM 0 HZ PHE A 33 -15.802 3.787 -0.540 1.00 0.00 H new ATOM 518 N PRO A 34 -11.333 9.804 2.627 1.00 0.00 N ATOM 519 CA PRO A 34 -11.270 11.276 2.710 1.00 0.00 C ATOM 520 C PRO A 34 -9.909 11.800 2.235 1.00 0.00 C ATOM 521 O PRO A 34 -9.215 12.487 2.960 1.00 0.00 O ATOM 522 CB PRO A 34 -11.465 11.558 4.202 1.00 0.00 C ATOM 523 CG PRO A 34 -11.051 10.266 4.949 1.00 0.00 C ATOM 524 CD PRO A 34 -11.112 9.121 3.919 1.00 0.00 C ATOM 0 HA PRO A 34 -12.013 11.765 2.080 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -10.855 12.403 4.520 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -12.502 11.815 4.416 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -10.047 10.362 5.362 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.722 10.070 5.785 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.188 8.544 3.911 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.920 8.425 4.145 1.00 0.00 H new ATOM 532 N GLY A 35 -9.524 11.490 1.027 1.00 0.00 N ATOM 533 CA GLY A 35 -8.213 11.978 0.509 1.00 0.00 C ATOM 534 C GLY A 35 -7.143 11.844 1.594 1.00 0.00 C ATOM 535 O GLY A 35 -6.392 12.762 1.853 1.00 0.00 O ATOM 0 H GLY A 35 -10.061 10.919 0.375 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -7.924 11.405 -0.372 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.300 13.019 0.198 1.00 0.00 H new ATOM 539 N SER A 36 -7.069 10.708 2.229 1.00 0.00 N ATOM 540 CA SER A 36 -6.046 10.519 3.296 1.00 0.00 C ATOM 541 C SER A 36 -4.675 10.293 2.657 1.00 0.00 C ATOM 542 O SER A 36 -4.559 9.679 1.616 1.00 0.00 O ATOM 543 CB SER A 36 -6.417 9.306 4.150 1.00 0.00 C ATOM 544 OG SER A 36 -7.029 9.747 5.355 1.00 0.00 O ATOM 0 H SER A 36 -7.671 9.903 2.056 1.00 0.00 H new ATOM 0 HA SER A 36 -6.010 11.409 3.925 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.097 8.655 3.601 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.526 8.719 4.375 1.00 0.00 H new ATOM 0 HG SER A 36 -7.411 8.979 5.828 1.00 0.00 H new ATOM 550 N THR A 37 -3.634 10.785 3.272 1.00 0.00 N ATOM 551 CA THR A 37 -2.270 10.596 2.698 1.00 0.00 C ATOM 552 C THR A 37 -1.856 9.132 2.848 1.00 0.00 C ATOM 553 O THR A 37 -0.867 8.696 2.290 1.00 0.00 O ATOM 554 CB THR A 37 -1.274 11.489 3.445 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.689 12.843 3.347 1.00 0.00 O ATOM 556 CG2 THR A 37 0.116 11.333 2.826 1.00 0.00 C ATOM 0 H THR A 37 -3.668 11.309 4.146 1.00 0.00 H new ATOM 0 HA THR A 37 -2.277 10.866 1.642 1.00 0.00 H new ATOM 0 HB THR A 37 -1.237 11.195 4.494 1.00 0.00 H new ATOM 0 HG1 THR A 37 -1.054 13.415 3.826 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.824 11.968 3.358 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.433 10.293 2.902 1.00 0.00 H new ATOM 0 HG23 THR A 37 0.082 11.626 1.777 1.00 0.00 H new ATOM 564 N TYR A 38 -2.603 8.366 3.595 1.00 0.00 N ATOM 565 CA TYR A 38 -2.253 6.930 3.780 1.00 0.00 C ATOM 566 C TYR A 38 -3.484 6.067 3.496 1.00 0.00 C ATOM 567 O TYR A 38 -4.521 6.561 3.097 1.00 0.00 O ATOM 568 CB TYR A 38 -1.789 6.699 5.220 1.00 0.00 C ATOM 569 CG TYR A 38 -0.287 6.560 5.249 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.524 7.623 4.839 1.00 0.00 C ATOM 571 CD2 TYR A 38 0.295 5.363 5.688 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.918 7.493 4.866 1.00 0.00 C ATOM 573 CE2 TYR A 38 1.691 5.232 5.716 1.00 0.00 C ATOM 574 CZ TYR A 38 2.500 6.297 5.306 1.00 0.00 C ATOM 575 OH TYR A 38 3.873 6.168 5.333 1.00 0.00 O ATOM 0 H TYR A 38 -3.442 8.674 4.086 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.451 6.659 3.093 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -2.100 7.531 5.851 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.256 5.801 5.624 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.075 8.545 4.501 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -0.331 4.542 6.005 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.544 8.314 4.548 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.141 4.310 6.054 1.00 0.00 H new ATOM 0 HH TYR A 38 4.111 5.277 5.665 1.00 0.00 H new ATOM 585 N GLY A 39 -3.383 4.783 3.698 1.00 0.00 N ATOM 586 CA GLY A 39 -4.550 3.894 3.439 1.00 0.00 C ATOM 587 C GLY A 39 -4.227 2.474 3.904 1.00 0.00 C ATOM 588 O GLY A 39 -3.446 2.271 4.812 1.00 0.00 O ATOM 0 H GLY A 39 -2.543 4.310 4.031 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.429 4.268 3.964 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -4.790 3.893 2.376 1.00 0.00 H new ATOM 592 N ARG A 40 -4.826 1.489 3.292 1.00 0.00 N ATOM 593 CA ARG A 40 -4.554 0.083 3.700 1.00 0.00 C ATOM 594 C ARG A 40 -4.332 -0.775 2.451 1.00 0.00 C ATOM 595 O ARG A 40 -4.703 -0.403 1.357 1.00 0.00 O ATOM 596 CB ARG A 40 -5.750 -0.459 4.485 1.00 0.00 C ATOM 597 CG ARG A 40 -5.516 -0.252 5.982 1.00 0.00 C ATOM 598 CD ARG A 40 -6.636 0.619 6.558 1.00 0.00 C ATOM 599 NE ARG A 40 -7.435 -0.182 7.528 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.236 -0.040 8.809 1.00 0.00 C ATOM 601 NH1 ARG A 40 -6.019 -0.020 9.282 1.00 0.00 N ATOM 602 NH2 ARG A 40 -8.253 0.078 9.620 1.00 0.00 N ATOM 0 H ARG A 40 -5.492 1.598 2.527 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.663 0.051 4.327 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.662 0.050 4.175 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -5.888 -1.519 4.271 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -5.490 -1.214 6.493 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.549 0.224 6.148 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.214 1.494 7.052 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.277 0.984 5.756 1.00 0.00 H new ATOM 0 HE ARG A 40 -8.137 -0.841 7.190 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -5.224 -0.115 8.650 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -5.863 0.091 10.284 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -9.204 0.059 9.252 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.096 0.189 10.622 1.00 0.00 H new ATOM 616 N CYS A 41 -3.725 -1.920 2.607 1.00 0.00 N ATOM 617 CA CYS A 41 -3.479 -2.798 1.430 1.00 0.00 C ATOM 618 C CYS A 41 -4.374 -4.037 1.521 1.00 0.00 C ATOM 619 O CYS A 41 -4.409 -4.715 2.528 1.00 0.00 O ATOM 620 CB CYS A 41 -2.012 -3.231 1.413 1.00 0.00 C ATOM 621 SG CYS A 41 -1.605 -3.919 -0.211 1.00 0.00 S ATOM 0 H CYS A 41 -3.389 -2.284 3.499 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.707 -2.250 0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.368 -2.379 1.631 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.832 -3.974 2.190 1.00 0.00 H new ATOM 626 N GLN A 42 -5.100 -4.335 0.478 1.00 0.00 N ATOM 627 CA GLN A 42 -5.992 -5.528 0.507 1.00 0.00 C ATOM 628 C GLN A 42 -5.624 -6.466 -0.644 1.00 0.00 C ATOM 629 O GLN A 42 -4.784 -6.157 -1.466 1.00 0.00 O ATOM 630 CB GLN A 42 -7.447 -5.081 0.358 1.00 0.00 C ATOM 631 CG GLN A 42 -7.920 -4.441 1.663 1.00 0.00 C ATOM 632 CD GLN A 42 -8.309 -2.983 1.404 1.00 0.00 C ATOM 633 OE1 GLN A 42 -9.398 -2.563 1.749 1.00 0.00 O ATOM 634 NE2 GLN A 42 -7.463 -2.191 0.807 1.00 0.00 N ATOM 0 H GLN A 42 -5.114 -3.804 -0.393 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.870 -6.051 1.455 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.538 -4.369 -0.462 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -8.077 -5.935 0.110 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.772 -4.991 2.062 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.130 -4.490 2.412 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -6.551 -2.544 0.518 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -7.713 -1.218 0.629 1.00 0.00 H new ATOM 643 N ARG A 43 -6.249 -7.610 -0.711 1.00 0.00 N ATOM 644 CA ARG A 43 -5.935 -8.565 -1.812 1.00 0.00 C ATOM 645 C ARG A 43 -6.897 -8.331 -2.979 1.00 0.00 C ATOM 646 O ARG A 43 -7.370 -9.262 -3.602 1.00 0.00 O ATOM 647 CB ARG A 43 -6.089 -9.998 -1.301 1.00 0.00 C ATOM 648 CG ARG A 43 -4.741 -10.717 -1.382 1.00 0.00 C ATOM 649 CD ARG A 43 -4.970 -12.203 -1.664 1.00 0.00 C ATOM 650 NE ARG A 43 -5.698 -12.820 -0.521 1.00 0.00 N ATOM 651 CZ ARG A 43 -6.666 -13.666 -0.744 1.00 0.00 C ATOM 652 NH1 ARG A 43 -7.696 -13.305 -1.461 1.00 0.00 N ATOM 653 NH2 ARG A 43 -6.604 -14.873 -0.252 1.00 0.00 N ATOM 0 H ARG A 43 -6.962 -7.924 -0.053 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.911 -8.408 -2.150 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -6.448 -9.992 -0.272 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.833 -10.529 -1.895 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.129 -10.277 -2.169 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -4.194 -10.594 -0.447 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.544 -12.325 -2.583 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.015 -12.707 -1.815 1.00 0.00 H new ATOM 0 HE ARG A 43 -5.440 -12.581 0.436 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -7.744 -12.362 -1.847 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.453 -13.966 -1.635 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -5.799 -15.155 0.307 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.361 -15.534 -0.426 1.00 0.00 H new ATOM 667 N TYR A 44 -7.184 -7.095 -3.282 1.00 0.00 N ATOM 668 CA TYR A 44 -8.113 -6.800 -4.409 1.00 0.00 C ATOM 669 C TYR A 44 -9.440 -7.526 -4.180 1.00 0.00 C ATOM 670 O TYR A 44 -10.206 -7.633 -5.125 1.00 0.00 O ATOM 671 CB TYR A 44 -7.490 -7.282 -5.723 1.00 0.00 C ATOM 672 CG TYR A 44 -7.526 -6.164 -6.738 1.00 0.00 C ATOM 673 CD1 TYR A 44 -8.583 -5.247 -6.732 1.00 0.00 C ATOM 674 CD2 TYR A 44 -6.502 -6.046 -7.685 1.00 0.00 C ATOM 675 CE1 TYR A 44 -8.618 -4.210 -7.673 1.00 0.00 C ATOM 676 CE2 TYR A 44 -6.536 -5.010 -8.627 1.00 0.00 C ATOM 677 CZ TYR A 44 -7.593 -4.093 -8.620 1.00 0.00 C ATOM 678 OH TYR A 44 -7.626 -3.071 -9.549 1.00 0.00 O ATOM 679 OXT TYR A 44 -9.672 -7.961 -3.065 1.00 0.00 O ATOM 0 H TYR A 44 -6.815 -6.276 -2.798 1.00 0.00 H new ATOM 0 HA TYR A 44 -8.290 -5.726 -4.462 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.462 -7.601 -5.554 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -8.035 -8.147 -6.100 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -9.373 -5.339 -6.001 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.686 -6.754 -7.689 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -9.434 -3.502 -7.668 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -5.747 -4.919 -9.359 1.00 0.00 H new ATOM 0 HH TYR A 44 -6.840 -3.133 -10.131 1.00 0.00 H new TER 689 TYR A 44