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 Set 1.1: A 15 SER OG : rot 18:sc= -1.15! USER MOD Set 1.2: A 20 THR OG1 : rot -166:sc= -0.221 USER MOD Set 2.1: A 10 ASN : amide:sc= 0.0956 X(o=0.096,f=0.088) USER MOD Set 2.2: A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 TYR N :NH3+ 151:sc= 0.616 (180deg=0.172) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 SER OG : rot -4:sc= 0.803 USER MOD Single : A 5 GLN : amide:sc= -0.075 X(o=-0.075,f=-0.0086) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -92:sc= 0.0504 USER MOD Single : A 36 SER OG : rot -59:sc= -0.144 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= -0.976 K(o=-0.98,f=-1.8) USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 13.600 -15.969 0.999 1.00 0.00 N ATOM 2 CA TYR A 1 13.472 -14.638 0.340 1.00 0.00 C ATOM 3 C TYR A 1 12.113 -14.026 0.684 1.00 0.00 C ATOM 4 O TYR A 1 11.103 -14.699 0.691 1.00 0.00 O ATOM 5 CB TYR A 1 13.588 -14.806 -1.176 1.00 0.00 C ATOM 6 CG TYR A 1 15.010 -15.164 -1.533 1.00 0.00 C ATOM 7 CD1 TYR A 1 15.942 -14.152 -1.787 1.00 0.00 C ATOM 8 CD2 TYR A 1 15.396 -16.506 -1.605 1.00 0.00 C ATOM 9 CE1 TYR A 1 17.263 -14.484 -2.116 1.00 0.00 C ATOM 10 CE2 TYR A 1 16.716 -16.839 -1.936 1.00 0.00 C ATOM 11 CZ TYR A 1 17.648 -15.829 -2.189 1.00 0.00 C ATOM 12 OH TYR A 1 18.950 -16.155 -2.515 1.00 0.00 O ATOM 0 H1 TYR A 1 14.222 -16.579 0.431 1.00 0.00 H new ATOM 0 H2 TYR A 1 14.007 -15.849 1.948 1.00 0.00 H new ATOM 0 H3 TYR A 1 12.661 -16.409 1.078 1.00 0.00 H new ATOM 0 HA TYR A 1 14.266 -13.980 0.694 1.00 0.00 H new ATOM 0 HB2 TYR A 1 12.908 -15.585 -1.520 1.00 0.00 H new ATOM 0 HB3 TYR A 1 13.296 -13.884 -1.679 1.00 0.00 H new ATOM 0 HD1 TYR A 1 15.644 -13.116 -1.730 1.00 0.00 H new ATOM 0 HD2 TYR A 1 14.676 -17.286 -1.405 1.00 0.00 H new ATOM 0 HE1 TYR A 1 17.983 -13.704 -2.313 1.00 0.00 H new ATOM 0 HE2 TYR A 1 17.013 -17.876 -1.996 1.00 0.00 H new ATOM 0 HH TYR A 1 19.051 -17.130 -2.521 1.00 0.00 H new ATOM 24 N SER A 2 12.081 -12.752 0.972 1.00 0.00 N ATOM 25 CA SER A 2 10.787 -12.101 1.316 1.00 0.00 C ATOM 26 C SER A 2 10.961 -10.581 1.307 1.00 0.00 C ATOM 27 O SER A 2 11.474 -10.000 2.242 1.00 0.00 O ATOM 28 CB SER A 2 10.342 -12.556 2.705 1.00 0.00 C ATOM 29 OG SER A 2 9.964 -13.924 2.654 1.00 0.00 O ATOM 0 H SER A 2 12.894 -12.136 0.983 1.00 0.00 H new ATOM 0 HA SER A 2 10.032 -12.383 0.582 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.151 -12.417 3.422 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.505 -11.948 3.048 1.00 0.00 H new ATOM 0 HG SER A 2 10.006 -14.241 1.727 1.00 0.00 H new ATOM 35 N ARG A 3 10.537 -9.931 0.257 1.00 0.00 N ATOM 36 CA ARG A 3 10.677 -8.450 0.191 1.00 0.00 C ATOM 37 C ARG A 3 9.366 -7.838 -0.308 1.00 0.00 C ATOM 38 O ARG A 3 9.306 -7.247 -1.369 1.00 0.00 O ATOM 39 CB ARG A 3 11.808 -8.086 -0.773 1.00 0.00 C ATOM 40 CG ARG A 3 13.039 -7.652 0.024 1.00 0.00 C ATOM 41 CD ARG A 3 13.995 -8.836 0.171 1.00 0.00 C ATOM 42 NE ARG A 3 14.975 -8.826 -0.952 1.00 0.00 N ATOM 43 CZ ARG A 3 16.010 -9.622 -0.923 1.00 0.00 C ATOM 44 NH1 ARG A 3 16.071 -10.584 -0.043 1.00 0.00 N ATOM 45 NH2 ARG A 3 16.984 -9.458 -1.775 1.00 0.00 N ATOM 0 H ARG A 3 10.100 -10.362 -0.557 1.00 0.00 H new ATOM 0 HA ARG A 3 10.907 -8.062 1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 3 12.053 -8.941 -1.403 1.00 0.00 H new ATOM 0 HB3 ARG A 3 11.490 -7.282 -1.437 1.00 0.00 H new ATOM 0 HG2 ARG A 3 13.540 -6.827 -0.482 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.739 -7.289 1.007 1.00 0.00 H new ATOM 0 HD2 ARG A 3 14.519 -8.778 1.125 1.00 0.00 H new ATOM 0 HD3 ARG A 3 13.435 -9.771 0.171 1.00 0.00 H new ATOM 0 HE ARG A 3 14.837 -8.197 -1.743 1.00 0.00 H new ATOM 0 HH11 ARG A 3 15.310 -10.715 0.623 1.00 0.00 H new ATOM 0 HH12 ARG A 3 16.880 -11.205 -0.021 1.00 0.00 H new ATOM 0 HH21 ARG A 3 16.938 -8.708 -2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 3 17.792 -10.080 -1.752 1.00 0.00 H new ATOM 59 N CYS A 4 8.312 -7.975 0.450 1.00 0.00 N ATOM 60 CA CYS A 4 7.005 -7.403 0.023 1.00 0.00 C ATOM 61 C CYS A 4 6.152 -7.106 1.258 1.00 0.00 C ATOM 62 O CYS A 4 6.485 -7.494 2.360 1.00 0.00 O ATOM 63 CB CYS A 4 6.275 -8.413 -0.867 1.00 0.00 C ATOM 64 SG CYS A 4 6.136 -7.755 -2.545 1.00 0.00 S ATOM 0 H CYS A 4 8.301 -8.459 1.348 1.00 0.00 H new ATOM 0 HA CYS A 4 7.175 -6.481 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 4 6.816 -9.359 -0.880 1.00 0.00 H new ATOM 0 HB3 CYS A 4 5.284 -8.619 -0.463 1.00 0.00 H new ATOM 69 N GLN A 5 5.056 -6.422 1.084 1.00 0.00 N ATOM 70 CA GLN A 5 4.185 -6.106 2.250 1.00 0.00 C ATOM 71 C GLN A 5 3.138 -7.209 2.415 1.00 0.00 C ATOM 72 O GLN A 5 2.813 -7.912 1.479 1.00 0.00 O ATOM 73 CB GLN A 5 3.483 -4.766 2.017 1.00 0.00 C ATOM 74 CG GLN A 5 4.530 -3.664 1.841 1.00 0.00 C ATOM 75 CD GLN A 5 5.040 -3.219 3.213 1.00 0.00 C ATOM 76 OE1 GLN A 5 4.488 -2.320 3.817 1.00 0.00 O ATOM 77 NE2 GLN A 5 6.078 -3.813 3.734 1.00 0.00 N ATOM 0 H GLN A 5 4.726 -6.068 0.186 1.00 0.00 H new ATOM 0 HA GLN A 5 4.794 -6.043 3.152 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.849 -4.825 1.132 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.833 -4.533 2.860 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.359 -4.029 1.234 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.096 -2.817 1.311 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.541 -4.567 3.228 1.00 0.00 H new ATOM 0 HE22 GLN A 5 6.426 -3.523 4.648 1.00 0.00 H new ATOM 86 N LEU A 6 2.608 -7.370 3.596 1.00 0.00 N ATOM 87 CA LEU A 6 1.585 -8.429 3.816 1.00 0.00 C ATOM 88 C LEU A 6 0.200 -7.886 3.455 1.00 0.00 C ATOM 89 O LEU A 6 -0.039 -6.694 3.491 1.00 0.00 O ATOM 90 CB LEU A 6 1.598 -8.857 5.284 1.00 0.00 C ATOM 91 CG LEU A 6 1.369 -7.637 6.175 1.00 0.00 C ATOM 92 CD1 LEU A 6 -0.039 -7.693 6.768 1.00 0.00 C ATOM 93 CD2 LEU A 6 2.397 -7.634 7.308 1.00 0.00 C ATOM 0 H LEU A 6 2.840 -6.813 4.419 1.00 0.00 H new ATOM 0 HA LEU A 6 1.814 -9.288 3.186 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.822 -9.602 5.463 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.552 -9.325 5.529 1.00 0.00 H new ATOM 0 HG LEU A 6 1.477 -6.730 5.581 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.201 -6.822 7.403 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -0.773 -7.696 5.962 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.148 -8.601 7.362 1.00 0.00 H new ATOM 0 HD21 LEU A 6 2.235 -6.764 7.944 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.288 -8.542 7.901 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.402 -7.593 6.887 1.00 0.00 H new ATOM 105 N GLN A 7 -0.713 -8.750 3.104 1.00 0.00 N ATOM 106 CA GLN A 7 -2.081 -8.285 2.738 1.00 0.00 C ATOM 107 C GLN A 7 -2.810 -7.803 3.994 1.00 0.00 C ATOM 108 O GLN A 7 -3.089 -8.570 4.895 1.00 0.00 O ATOM 109 CB GLN A 7 -2.859 -9.442 2.107 1.00 0.00 C ATOM 110 CG GLN A 7 -4.307 -9.012 1.869 1.00 0.00 C ATOM 111 CD GLN A 7 -5.254 -10.001 2.552 1.00 0.00 C ATOM 112 OE1 GLN A 7 -5.933 -9.656 3.498 1.00 0.00 O ATOM 113 NE2 GLN A 7 -5.325 -11.228 2.110 1.00 0.00 N ATOM 0 H GLN A 7 -0.570 -9.759 3.055 1.00 0.00 H new ATOM 0 HA GLN A 7 -2.008 -7.464 2.025 1.00 0.00 H new ATOM 0 HB2 GLN A 7 -2.396 -9.735 1.165 1.00 0.00 H new ATOM 0 HB3 GLN A 7 -2.830 -10.314 2.761 1.00 0.00 H new ATOM 0 HG2 GLN A 7 -4.468 -8.008 2.262 1.00 0.00 H new ATOM 0 HG3 GLN A 7 -4.515 -8.973 0.800 1.00 0.00 H new ATOM 0 HE21 GLN A 7 -4.755 -11.518 1.315 1.00 0.00 H new ATOM 0 HE22 GLN A 7 -5.951 -11.897 2.559 1.00 0.00 H new ATOM 122 N GLY A 8 -3.123 -6.538 4.061 1.00 0.00 N ATOM 123 CA GLY A 8 -3.834 -6.008 5.260 1.00 0.00 C ATOM 124 C GLY A 8 -2.900 -5.084 6.043 1.00 0.00 C ATOM 125 O GLY A 8 -2.858 -5.115 7.258 1.00 0.00 O ATOM 0 H GLY A 8 -2.918 -5.848 3.338 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.728 -5.464 4.954 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.163 -6.831 5.894 1.00 0.00 H new ATOM 129 N PHE A 9 -2.150 -4.263 5.361 1.00 0.00 N ATOM 130 CA PHE A 9 -1.219 -3.342 6.069 1.00 0.00 C ATOM 131 C PHE A 9 -1.567 -1.891 5.724 1.00 0.00 C ATOM 132 O PHE A 9 -2.709 -1.557 5.475 1.00 0.00 O ATOM 133 CB PHE A 9 0.221 -3.636 5.642 1.00 0.00 C ATOM 134 CG PHE A 9 1.129 -3.568 6.845 1.00 0.00 C ATOM 135 CD1 PHE A 9 0.799 -2.739 7.927 1.00 0.00 C ATOM 136 CD2 PHE A 9 2.301 -4.333 6.883 1.00 0.00 C ATOM 137 CE1 PHE A 9 1.640 -2.676 9.042 1.00 0.00 C ATOM 138 CE2 PHE A 9 3.143 -4.269 8.000 1.00 0.00 C ATOM 139 CZ PHE A 9 2.812 -3.441 9.080 1.00 0.00 C ATOM 0 H PHE A 9 -2.142 -4.191 4.344 1.00 0.00 H new ATOM 0 HA PHE A 9 -1.316 -3.492 7.144 1.00 0.00 H new ATOM 0 HB2 PHE A 9 0.281 -4.623 5.184 1.00 0.00 H new ATOM 0 HB3 PHE A 9 0.542 -2.915 4.890 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -0.105 -2.149 7.899 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.556 -4.972 6.051 1.00 0.00 H new ATOM 0 HE1 PHE A 9 1.385 -2.037 9.875 1.00 0.00 H new ATOM 0 HE2 PHE A 9 4.048 -4.858 8.029 1.00 0.00 H new ATOM 0 HZ PHE A 9 3.461 -3.393 9.942 1.00 0.00 H new ATOM 149 N ASN A 10 -0.590 -1.026 5.709 1.00 0.00 N ATOM 150 CA ASN A 10 -0.861 0.404 5.384 1.00 0.00 C ATOM 151 C ASN A 10 -0.087 0.797 4.122 1.00 0.00 C ATOM 152 O ASN A 10 1.122 0.913 4.136 1.00 0.00 O ATOM 153 CB ASN A 10 -0.412 1.284 6.551 1.00 0.00 C ATOM 154 CG ASN A 10 -1.355 1.085 7.736 1.00 0.00 C ATOM 155 OD1 ASN A 10 -0.929 0.717 8.815 1.00 0.00 O ATOM 156 ND2 ASN A 10 -2.632 1.312 7.586 1.00 0.00 N ATOM 0 H ASN A 10 0.386 -1.248 5.908 1.00 0.00 H new ATOM 0 HA ASN A 10 -1.929 0.542 5.213 1.00 0.00 H new ATOM 0 HB2 ASN A 10 0.608 1.031 6.839 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -0.407 2.331 6.249 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -3.269 1.181 8.372 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.993 1.621 6.683 1.00 0.00 H new ATOM 163 N CYS A 11 -0.773 1.008 3.033 1.00 0.00 N ATOM 164 CA CYS A 11 -0.074 1.399 1.776 1.00 0.00 C ATOM 165 C CYS A 11 -0.239 2.902 1.547 1.00 0.00 C ATOM 166 O CYS A 11 -1.199 3.504 1.990 1.00 0.00 O ATOM 167 CB CYS A 11 -0.677 0.636 0.594 1.00 0.00 C ATOM 168 SG CYS A 11 0.195 1.099 -0.924 1.00 0.00 S ATOM 0 H CYS A 11 -1.787 0.927 2.959 1.00 0.00 H new ATOM 0 HA CYS A 11 0.985 1.157 1.862 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -0.596 -0.438 0.760 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.739 0.865 0.502 1.00 0.00 H new ATOM 173 N VAL A 12 0.686 3.513 0.859 1.00 0.00 N ATOM 174 CA VAL A 12 0.577 4.976 0.602 1.00 0.00 C ATOM 175 C VAL A 12 -0.377 5.215 -0.570 1.00 0.00 C ATOM 176 O VAL A 12 -0.779 4.294 -1.253 1.00 0.00 O ATOM 177 CB VAL A 12 1.956 5.540 0.264 1.00 0.00 C ATOM 178 CG1 VAL A 12 1.955 7.054 0.478 1.00 0.00 C ATOM 179 CG2 VAL A 12 3.005 4.898 1.176 1.00 0.00 C ATOM 0 H VAL A 12 1.512 3.063 0.464 1.00 0.00 H new ATOM 0 HA VAL A 12 0.192 5.475 1.492 1.00 0.00 H new ATOM 0 HB VAL A 12 2.193 5.321 -0.777 1.00 0.00 H new ATOM 0 HG11 VAL A 12 2.939 7.456 0.237 1.00 0.00 H new ATOM 0 HG12 VAL A 12 1.207 7.512 -0.169 1.00 0.00 H new ATOM 0 HG13 VAL A 12 1.718 7.274 1.519 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.990 5.299 0.936 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.767 5.119 2.216 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.006 3.818 1.025 1.00 0.00 H new ATOM 189 N VAL A 13 -0.743 6.444 -0.813 1.00 0.00 N ATOM 190 CA VAL A 13 -1.673 6.736 -1.941 1.00 0.00 C ATOM 191 C VAL A 13 -1.016 7.728 -2.906 1.00 0.00 C ATOM 192 O VAL A 13 -1.453 7.896 -4.027 1.00 0.00 O ATOM 193 CB VAL A 13 -2.966 7.338 -1.394 1.00 0.00 C ATOM 194 CG1 VAL A 13 -3.840 6.227 -0.809 1.00 0.00 C ATOM 195 CG2 VAL A 13 -2.631 8.353 -0.298 1.00 0.00 C ATOM 0 H VAL A 13 -0.438 7.258 -0.280 1.00 0.00 H new ATOM 0 HA VAL A 13 -1.899 5.811 -2.471 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.504 7.836 -2.200 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.762 6.657 -0.419 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -4.078 5.503 -1.588 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -3.303 5.728 -0.002 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -3.553 8.783 0.093 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -2.093 7.854 0.508 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.008 9.145 -0.714 1.00 0.00 H new ATOM 205 N ARG A 14 0.027 8.386 -2.482 1.00 0.00 N ATOM 206 CA ARG A 14 0.704 9.364 -3.379 1.00 0.00 C ATOM 207 C ARG A 14 2.218 9.158 -3.316 1.00 0.00 C ATOM 208 O ARG A 14 2.980 10.103 -3.263 1.00 0.00 O ATOM 209 CB ARG A 14 0.364 10.786 -2.931 1.00 0.00 C ATOM 210 CG ARG A 14 0.406 10.864 -1.402 1.00 0.00 C ATOM 211 CD ARG A 14 0.950 12.227 -0.976 1.00 0.00 C ATOM 212 NE ARG A 14 -0.125 13.003 -0.294 1.00 0.00 N ATOM 213 CZ ARG A 14 0.173 14.089 0.365 1.00 0.00 C ATOM 214 NH1 ARG A 14 1.098 14.892 -0.084 1.00 0.00 N ATOM 215 NH2 ARG A 14 -0.455 14.375 1.472 1.00 0.00 N ATOM 0 H ARG A 14 0.440 8.289 -1.554 1.00 0.00 H new ATOM 0 HA ARG A 14 0.362 9.212 -4.403 1.00 0.00 H new ATOM 0 HB2 ARG A 14 1.073 11.493 -3.361 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.625 11.066 -3.293 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.593 10.715 -0.992 1.00 0.00 H new ATOM 0 HG3 ARG A 14 1.036 10.069 -1.004 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.800 12.097 -0.306 1.00 0.00 H new ATOM 0 HD3 ARG A 14 1.311 12.774 -1.847 1.00 0.00 H new ATOM 0 HE ARG A 14 -1.093 12.685 -0.343 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.589 14.671 -0.951 1.00 0.00 H new ATOM 0 HH12 ARG A 14 1.331 15.741 0.431 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -1.180 13.749 1.823 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -0.221 15.224 1.986 1.00 0.00 H new ATOM 229 N SER A 15 2.660 7.932 -3.324 1.00 0.00 N ATOM 230 CA SER A 15 4.126 7.668 -3.266 1.00 0.00 C ATOM 231 C SER A 15 4.679 7.558 -4.688 1.00 0.00 C ATOM 232 O SER A 15 4.544 6.539 -5.339 1.00 0.00 O ATOM 233 CB SER A 15 4.380 6.357 -2.520 1.00 0.00 C ATOM 234 OG SER A 15 4.890 6.648 -1.225 1.00 0.00 O ATOM 0 H SER A 15 2.070 7.101 -3.368 1.00 0.00 H new ATOM 0 HA SER A 15 4.622 8.486 -2.743 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.456 5.785 -2.440 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.089 5.741 -3.073 1.00 0.00 H new ATOM 0 HG SER A 15 4.698 7.582 -1.000 1.00 0.00 H new ATOM 240 N TYR A 16 5.300 8.596 -5.177 1.00 0.00 N ATOM 241 CA TYR A 16 5.857 8.543 -6.557 1.00 0.00 C ATOM 242 C TYR A 16 7.078 9.461 -6.654 1.00 0.00 C ATOM 243 O TYR A 16 7.000 10.647 -6.397 1.00 0.00 O ATOM 244 CB TYR A 16 4.790 9.005 -7.555 1.00 0.00 C ATOM 245 CG TYR A 16 4.588 10.496 -7.431 1.00 0.00 C ATOM 246 CD1 TYR A 16 4.045 11.036 -6.258 1.00 0.00 C ATOM 247 CD2 TYR A 16 4.949 11.342 -8.488 1.00 0.00 C ATOM 248 CE1 TYR A 16 3.860 12.419 -6.144 1.00 0.00 C ATOM 249 CE2 TYR A 16 4.762 12.725 -8.374 1.00 0.00 C ATOM 250 CZ TYR A 16 4.218 13.262 -7.203 1.00 0.00 C ATOM 251 OH TYR A 16 4.034 14.626 -7.090 1.00 0.00 O ATOM 0 H TYR A 16 5.445 9.476 -4.682 1.00 0.00 H new ATOM 0 HA TYR A 16 6.155 7.520 -6.788 1.00 0.00 H new ATOM 0 HB2 TYR A 16 5.095 8.753 -8.571 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.851 8.484 -7.366 1.00 0.00 H new ATOM 0 HD1 TYR A 16 3.769 10.385 -5.441 1.00 0.00 H new ATOM 0 HD2 TYR A 16 5.372 10.927 -9.391 1.00 0.00 H new ATOM 0 HE1 TYR A 16 3.441 12.835 -5.240 1.00 0.00 H new ATOM 0 HE2 TYR A 16 5.038 13.377 -9.190 1.00 0.00 H new ATOM 0 HH TYR A 16 4.335 15.066 -7.912 1.00 0.00 H new ATOM 261 N GLY A 17 8.207 8.923 -7.024 1.00 0.00 N ATOM 262 CA GLY A 17 9.432 9.764 -7.141 1.00 0.00 C ATOM 263 C GLY A 17 10.285 9.610 -5.879 1.00 0.00 C ATOM 264 O GLY A 17 11.487 9.794 -5.904 1.00 0.00 O ATOM 0 H GLY A 17 8.335 7.937 -7.251 1.00 0.00 H new ATOM 0 HA2 GLY A 17 10.006 9.467 -8.018 1.00 0.00 H new ATOM 0 HA3 GLY A 17 9.156 10.809 -7.280 1.00 0.00 H new ATOM 268 N LEU A 18 9.675 9.277 -4.776 1.00 0.00 N ATOM 269 CA LEU A 18 10.454 9.115 -3.516 1.00 0.00 C ATOM 270 C LEU A 18 10.628 7.624 -3.208 1.00 0.00 C ATOM 271 O LEU A 18 10.096 6.783 -3.906 1.00 0.00 O ATOM 272 CB LEU A 18 9.704 9.789 -2.365 1.00 0.00 C ATOM 273 CG LEU A 18 10.525 10.970 -1.845 1.00 0.00 C ATOM 274 CD1 LEU A 18 10.180 12.226 -2.646 1.00 0.00 C ATOM 275 CD2 LEU A 18 10.201 11.204 -0.367 1.00 0.00 C ATOM 0 H LEU A 18 8.672 9.110 -4.692 1.00 0.00 H new ATOM 0 HA LEU A 18 11.434 9.577 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.727 10.133 -2.705 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.528 9.073 -1.562 1.00 0.00 H new ATOM 0 HG LEU A 18 11.587 10.750 -1.956 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.766 13.067 -2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 18 10.410 12.061 -3.699 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.118 12.447 -2.537 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.786 12.046 0.005 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.139 11.423 -0.258 1.00 0.00 H new ATOM 0 HD23 LEU A 18 10.448 10.310 0.206 1.00 0.00 H new ATOM 287 N PRO A 19 11.371 7.342 -2.168 1.00 0.00 N ATOM 288 CA PRO A 19 11.640 5.958 -1.737 1.00 0.00 C ATOM 289 C PRO A 19 10.430 5.386 -0.993 1.00 0.00 C ATOM 290 O PRO A 19 10.030 5.887 0.038 1.00 0.00 O ATOM 291 CB PRO A 19 12.842 6.102 -0.798 1.00 0.00 C ATOM 292 CG PRO A 19 12.838 7.569 -0.306 1.00 0.00 C ATOM 293 CD PRO A 19 12.011 8.375 -1.326 1.00 0.00 C ATOM 0 HA PRO A 19 11.834 5.279 -2.567 1.00 0.00 H new ATOM 0 HB2 PRO A 19 12.764 5.411 0.041 1.00 0.00 H new ATOM 0 HB3 PRO A 19 13.771 5.869 -1.318 1.00 0.00 H new ATOM 0 HG2 PRO A 19 12.402 7.642 0.690 1.00 0.00 H new ATOM 0 HG3 PRO A 19 13.854 7.957 -0.238 1.00 0.00 H new ATOM 0 HD2 PRO A 19 11.269 9.002 -0.831 1.00 0.00 H new ATOM 0 HD3 PRO A 19 12.643 9.036 -1.918 1.00 0.00 H new ATOM 301 N THR A 20 9.847 4.339 -1.508 1.00 0.00 N ATOM 302 CA THR A 20 8.664 3.735 -0.831 1.00 0.00 C ATOM 303 C THR A 20 8.500 2.284 -1.290 1.00 0.00 C ATOM 304 O THR A 20 8.939 1.906 -2.357 1.00 0.00 O ATOM 305 CB THR A 20 7.406 4.530 -1.192 1.00 0.00 C ATOM 306 OG1 THR A 20 7.673 5.919 -1.067 1.00 0.00 O ATOM 307 CG2 THR A 20 6.264 4.139 -0.253 1.00 0.00 C ATOM 0 H THR A 20 10.138 3.875 -2.368 1.00 0.00 H new ATOM 0 HA THR A 20 8.811 3.761 0.249 1.00 0.00 H new ATOM 0 HB THR A 20 7.118 4.307 -2.219 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.829 6.417 -1.079 1.00 0.00 H new ATOM 0 HG21 THR A 20 5.370 4.706 -0.512 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.059 3.073 -0.353 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.548 4.359 0.776 1.00 0.00 H new ATOM 315 N ILE A 21 7.870 1.467 -0.488 1.00 0.00 N ATOM 316 CA ILE A 21 7.679 0.043 -0.877 1.00 0.00 C ATOM 317 C ILE A 21 6.185 -0.233 -1.076 1.00 0.00 C ATOM 318 O ILE A 21 5.442 -0.317 -0.117 1.00 0.00 O ATOM 319 CB ILE A 21 8.218 -0.861 0.234 1.00 0.00 C ATOM 320 CG1 ILE A 21 9.726 -0.645 0.377 1.00 0.00 C ATOM 321 CG2 ILE A 21 7.945 -2.325 -0.122 1.00 0.00 C ATOM 322 CD1 ILE A 21 10.048 -0.229 1.815 1.00 0.00 C ATOM 0 H ILE A 21 7.480 1.726 0.418 1.00 0.00 H new ATOM 0 HA ILE A 21 8.214 -0.158 -1.805 1.00 0.00 H new ATOM 0 HB ILE A 21 7.723 -0.617 1.174 1.00 0.00 H new ATOM 0 HG12 ILE A 21 10.261 -1.560 0.123 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.062 0.124 -0.319 1.00 0.00 H new ATOM 0 HG21 ILE A 21 8.329 -2.969 0.669 1.00 0.00 H new ATOM 0 HG22 ILE A 21 6.871 -2.480 -0.227 1.00 0.00 H new ATOM 0 HG23 ILE A 21 8.441 -2.569 -1.062 1.00 0.00 H new ATOM 0 HD11 ILE A 21 11.122 -0.075 1.917 1.00 0.00 H new ATOM 0 HD12 ILE A 21 9.524 0.697 2.052 1.00 0.00 H new ATOM 0 HD13 ILE A 21 9.727 -1.013 2.501 1.00 0.00 H new ATOM 334 N PRO A 22 5.783 -0.368 -2.317 1.00 0.00 N ATOM 335 CA PRO A 22 4.377 -0.636 -2.665 1.00 0.00 C ATOM 336 C PRO A 22 4.034 -2.105 -2.408 1.00 0.00 C ATOM 337 O PRO A 22 4.880 -2.975 -2.494 1.00 0.00 O ATOM 338 CB PRO A 22 4.307 -0.309 -4.159 1.00 0.00 C ATOM 339 CG PRO A 22 5.754 -0.425 -4.696 1.00 0.00 C ATOM 340 CD PRO A 22 6.686 -0.269 -3.482 1.00 0.00 C ATOM 0 HA PRO A 22 3.670 -0.053 -2.075 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.643 -1.000 -4.678 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.912 0.694 -4.320 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.910 -1.387 -5.184 1.00 0.00 H new ATOM 0 HG3 PRO A 22 5.954 0.346 -5.440 1.00 0.00 H new ATOM 0 HD2 PRO A 22 7.448 -1.048 -3.462 1.00 0.00 H new ATOM 0 HD3 PRO A 22 7.208 0.688 -3.501 1.00 0.00 H new ATOM 348 N CYS A 23 2.800 -2.390 -2.093 1.00 0.00 N ATOM 349 CA CYS A 23 2.406 -3.802 -1.830 1.00 0.00 C ATOM 350 C CYS A 23 2.870 -4.685 -2.989 1.00 0.00 C ATOM 351 O CYS A 23 3.194 -4.205 -4.057 1.00 0.00 O ATOM 352 CB CYS A 23 0.884 -3.887 -1.700 1.00 0.00 C ATOM 353 SG CYS A 23 0.359 -3.040 -0.190 1.00 0.00 S ATOM 0 H CYS A 23 2.048 -1.706 -2.007 1.00 0.00 H new ATOM 0 HA CYS A 23 2.871 -4.145 -0.905 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.408 -3.432 -2.569 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.568 -4.930 -1.673 1.00 0.00 H new ATOM 358 N CYS A 24 2.908 -5.975 -2.787 1.00 0.00 N ATOM 359 CA CYS A 24 3.352 -6.883 -3.879 1.00 0.00 C ATOM 360 C CYS A 24 2.438 -6.710 -5.093 1.00 0.00 C ATOM 361 O CYS A 24 1.527 -5.907 -5.085 1.00 0.00 O ATOM 362 CB CYS A 24 3.290 -8.333 -3.391 1.00 0.00 C ATOM 363 SG CYS A 24 4.938 -9.074 -3.497 1.00 0.00 S ATOM 0 H CYS A 24 2.651 -6.437 -1.914 1.00 0.00 H new ATOM 0 HA CYS A 24 4.376 -6.638 -4.162 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.929 -8.367 -2.363 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.584 -8.902 -3.996 1.00 0.00 H new ATOM 368 N ARG A 25 2.677 -7.454 -6.137 1.00 0.00 N ATOM 369 CA ARG A 25 1.825 -7.328 -7.352 1.00 0.00 C ATOM 370 C ARG A 25 0.425 -7.871 -7.060 1.00 0.00 C ATOM 371 O ARG A 25 0.255 -8.807 -6.303 1.00 0.00 O ATOM 372 CB ARG A 25 2.453 -8.131 -8.496 1.00 0.00 C ATOM 373 CG ARG A 25 1.658 -7.892 -9.780 1.00 0.00 C ATOM 374 CD ARG A 25 2.347 -6.810 -10.612 1.00 0.00 C ATOM 375 NE ARG A 25 1.715 -5.490 -10.328 1.00 0.00 N ATOM 376 CZ ARG A 25 2.169 -4.412 -10.907 1.00 0.00 C ATOM 377 NH1 ARG A 25 3.432 -4.324 -11.227 1.00 0.00 N ATOM 378 NH2 ARG A 25 1.360 -3.421 -11.169 1.00 0.00 N ATOM 0 H ARG A 25 3.426 -8.144 -6.201 1.00 0.00 H new ATOM 0 HA ARG A 25 1.752 -6.278 -7.635 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.492 -7.832 -8.637 1.00 0.00 H new ATOM 0 HB3 ARG A 25 2.457 -9.193 -8.250 1.00 0.00 H new ATOM 0 HG2 ARG A 25 1.586 -8.816 -10.353 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.640 -7.587 -9.539 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.410 -6.775 -10.375 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.265 -7.044 -11.673 1.00 0.00 H new ATOM 0 HE ARG A 25 0.928 -5.429 -9.682 1.00 0.00 H new ATOM 0 HH11 ARG A 25 4.065 -5.098 -11.024 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.786 -3.481 -11.679 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.373 -3.489 -10.921 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.715 -2.579 -11.621 1.00 0.00 H new ATOM 392 N GLY A 26 -0.581 -7.295 -7.659 1.00 0.00 N ATOM 393 CA GLY A 26 -1.970 -7.781 -7.421 1.00 0.00 C ATOM 394 C GLY A 26 -2.597 -7.014 -6.257 1.00 0.00 C ATOM 395 O GLY A 26 -3.799 -6.849 -6.187 1.00 0.00 O ATOM 0 H GLY A 26 -0.501 -6.508 -8.303 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -2.570 -7.648 -8.321 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -1.958 -8.848 -7.200 1.00 0.00 H new ATOM 399 N LEU A 27 -1.797 -6.545 -5.338 1.00 0.00 N ATOM 400 CA LEU A 27 -2.358 -5.796 -4.179 1.00 0.00 C ATOM 401 C LEU A 27 -2.585 -4.334 -4.571 1.00 0.00 C ATOM 402 O LEU A 27 -1.793 -3.740 -5.276 1.00 0.00 O ATOM 403 CB LEU A 27 -1.380 -5.861 -3.005 1.00 0.00 C ATOM 404 CG LEU A 27 -1.519 -7.212 -2.299 1.00 0.00 C ATOM 405 CD1 LEU A 27 -0.197 -7.976 -2.396 1.00 0.00 C ATOM 406 CD2 LEU A 27 -1.870 -6.986 -0.828 1.00 0.00 C ATOM 0 H LEU A 27 -0.782 -6.648 -5.340 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.308 -6.245 -3.887 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.358 -5.728 -3.361 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -1.581 -5.050 -2.305 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.310 -7.791 -2.776 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.295 -8.938 -1.893 1.00 0.00 H new ATOM 0 HD12 LEU A 27 0.054 -8.138 -3.444 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.594 -7.397 -1.919 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.969 -7.948 -0.326 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.080 -6.407 -0.350 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.812 -6.442 -0.758 1.00 0.00 H new ATOM 418 N THR A 28 -3.662 -3.753 -4.119 1.00 0.00 N ATOM 419 CA THR A 28 -3.943 -2.330 -4.457 1.00 0.00 C ATOM 420 C THR A 28 -4.049 -1.514 -3.167 1.00 0.00 C ATOM 421 O THR A 28 -4.420 -2.025 -2.130 1.00 0.00 O ATOM 422 CB THR A 28 -5.264 -2.239 -5.227 1.00 0.00 C ATOM 423 OG1 THR A 28 -5.945 -3.483 -5.145 1.00 0.00 O ATOM 424 CG2 THR A 28 -4.983 -1.905 -6.694 1.00 0.00 C ATOM 0 H THR A 28 -4.361 -4.204 -3.529 1.00 0.00 H new ATOM 0 HA THR A 28 -3.135 -1.936 -5.074 1.00 0.00 H new ATOM 0 HB THR A 28 -5.884 -1.455 -4.792 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.791 -3.426 -5.636 1.00 0.00 H new ATOM 0 HG21 THR A 28 -5.925 -1.841 -7.239 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.462 -0.950 -6.756 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.362 -2.686 -7.133 1.00 0.00 H new ATOM 432 N CYS A 29 -3.722 -0.252 -3.221 1.00 0.00 N ATOM 433 CA CYS A 29 -3.804 0.590 -1.993 1.00 0.00 C ATOM 434 C CYS A 29 -5.110 1.386 -2.004 1.00 0.00 C ATOM 435 O CYS A 29 -5.375 2.150 -2.911 1.00 0.00 O ATOM 436 CB CYS A 29 -2.615 1.552 -1.957 1.00 0.00 C ATOM 437 SG CYS A 29 -1.106 0.656 -2.404 1.00 0.00 S ATOM 0 H CYS A 29 -3.402 0.232 -4.060 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.780 -0.049 -1.110 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.780 2.378 -2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -2.513 1.985 -0.962 1.00 0.00 H new ATOM 442 N ARG A 30 -5.928 1.213 -1.001 1.00 0.00 N ATOM 443 CA ARG A 30 -7.216 1.959 -0.953 1.00 0.00 C ATOM 444 C ARG A 30 -7.167 2.991 0.175 1.00 0.00 C ATOM 445 O ARG A 30 -7.347 2.668 1.333 1.00 0.00 O ATOM 446 CB ARG A 30 -8.361 0.977 -0.696 1.00 0.00 C ATOM 447 CG ARG A 30 -9.457 1.183 -1.745 1.00 0.00 C ATOM 448 CD ARG A 30 -10.764 0.569 -1.243 1.00 0.00 C ATOM 449 NE ARG A 30 -11.702 0.398 -2.388 1.00 0.00 N ATOM 450 CZ ARG A 30 -12.638 -0.511 -2.332 1.00 0.00 C ATOM 451 NH1 ARG A 30 -13.674 -0.337 -1.560 1.00 0.00 N ATOM 452 NH2 ARG A 30 -12.534 -1.597 -3.052 1.00 0.00 N ATOM 0 H ARG A 30 -5.759 0.587 -0.213 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.378 2.468 -1.903 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -7.991 -0.048 -0.737 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -8.767 1.129 0.304 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.594 2.247 -1.940 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -9.164 0.721 -2.688 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -10.569 -0.394 -0.772 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -11.212 1.210 -0.484 1.00 0.00 H new ATOM 0 HE ARG A 30 -11.613 0.990 -3.214 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -13.755 0.510 -0.998 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -14.404 -1.048 -1.518 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -11.723 -1.733 -3.656 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -13.264 -2.309 -3.010 1.00 0.00 H new ATOM 466 N SER A 31 -6.924 4.231 -0.152 1.00 0.00 N ATOM 467 CA SER A 31 -6.863 5.282 0.902 1.00 0.00 C ATOM 468 C SER A 31 -8.023 5.093 1.881 1.00 0.00 C ATOM 469 O SER A 31 -9.007 4.451 1.576 1.00 0.00 O ATOM 470 CB SER A 31 -6.963 6.662 0.249 1.00 0.00 C ATOM 471 OG SER A 31 -7.511 6.524 -1.056 1.00 0.00 O ATOM 0 H SER A 31 -6.765 4.561 -1.104 1.00 0.00 H new ATOM 0 HA SER A 31 -5.919 5.202 1.442 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.590 7.318 0.852 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.977 7.124 0.195 1.00 0.00 H new ATOM 0 HG SER A 31 -6.785 6.424 -1.707 1.00 0.00 H new ATOM 477 N TYR A 32 -7.915 5.649 3.056 1.00 0.00 N ATOM 478 CA TYR A 32 -9.009 5.501 4.057 1.00 0.00 C ATOM 479 C TYR A 32 -10.308 6.077 3.488 1.00 0.00 C ATOM 480 O TYR A 32 -11.266 5.366 3.261 1.00 0.00 O ATOM 481 CB TYR A 32 -8.637 6.254 5.337 1.00 0.00 C ATOM 482 CG TYR A 32 -7.706 5.408 6.169 1.00 0.00 C ATOM 483 CD1 TYR A 32 -7.984 4.049 6.371 1.00 0.00 C ATOM 484 CD2 TYR A 32 -6.565 5.980 6.742 1.00 0.00 C ATOM 485 CE1 TYR A 32 -7.122 3.264 7.144 1.00 0.00 C ATOM 486 CE2 TYR A 32 -5.700 5.194 7.516 1.00 0.00 C ATOM 487 CZ TYR A 32 -5.978 3.837 7.718 1.00 0.00 C ATOM 488 OH TYR A 32 -5.129 3.064 8.480 1.00 0.00 O ATOM 0 H TYR A 32 -7.115 6.200 3.367 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.149 4.444 4.284 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -8.159 7.201 5.088 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -9.536 6.491 5.906 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -8.865 3.607 5.929 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.351 7.027 6.588 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.337 2.217 7.299 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -4.819 5.636 7.957 1.00 0.00 H new ATOM 0 HH TYR A 32 -4.385 3.615 8.802 1.00 0.00 H new ATOM 498 N PHE A 33 -10.352 7.362 3.256 1.00 0.00 N ATOM 499 CA PHE A 33 -11.590 7.977 2.703 1.00 0.00 C ATOM 500 C PHE A 33 -11.499 9.506 2.797 1.00 0.00 C ATOM 501 O PHE A 33 -11.671 10.193 1.811 1.00 0.00 O ATOM 502 CB PHE A 33 -12.806 7.488 3.496 1.00 0.00 C ATOM 503 CG PHE A 33 -13.749 6.743 2.581 1.00 0.00 C ATOM 504 CD1 PHE A 33 -13.936 7.174 1.263 1.00 0.00 C ATOM 505 CD2 PHE A 33 -14.439 5.621 3.056 1.00 0.00 C ATOM 506 CE1 PHE A 33 -14.814 6.483 0.418 1.00 0.00 C ATOM 507 CE2 PHE A 33 -15.318 4.930 2.211 1.00 0.00 C ATOM 508 CZ PHE A 33 -15.504 5.360 0.892 1.00 0.00 C ATOM 0 H PHE A 33 -9.584 8.011 3.426 1.00 0.00 H new ATOM 0 HA PHE A 33 -11.697 7.687 1.658 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -12.484 6.837 4.309 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -13.320 8.335 3.951 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -13.403 8.039 0.897 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -14.294 5.288 4.073 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -14.959 6.816 -0.599 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -15.852 4.066 2.578 1.00 0.00 H new ATOM 0 HZ PHE A 33 -16.179 4.826 0.240 1.00 0.00 H new ATOM 518 N PRO A 34 -11.234 9.994 3.985 1.00 0.00 N ATOM 519 CA PRO A 34 -11.117 11.442 4.241 1.00 0.00 C ATOM 520 C PRO A 34 -9.751 11.966 3.787 1.00 0.00 C ATOM 521 O PRO A 34 -8.939 12.379 4.593 1.00 0.00 O ATOM 522 CB PRO A 34 -11.260 11.551 5.760 1.00 0.00 C ATOM 523 CG PRO A 34 -10.877 10.165 6.335 1.00 0.00 C ATOM 524 CD PRO A 34 -11.031 9.151 5.184 1.00 0.00 C ATOM 0 HA PRO A 34 -11.860 12.029 3.701 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -10.609 12.330 6.157 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -12.280 11.818 6.036 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -9.854 10.171 6.711 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -11.523 9.901 7.172 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -10.145 8.523 5.085 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -11.877 8.484 5.351 1.00 0.00 H new ATOM 532 N GLY A 35 -9.493 11.961 2.506 1.00 0.00 N ATOM 533 CA GLY A 35 -8.182 12.463 2.000 1.00 0.00 C ATOM 534 C GLY A 35 -7.054 11.989 2.918 1.00 0.00 C ATOM 535 O GLY A 35 -6.059 12.663 3.093 1.00 0.00 O ATOM 0 H GLY A 35 -10.136 11.630 1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.012 12.103 0.985 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -8.193 13.552 1.955 1.00 0.00 H new ATOM 539 N SER A 36 -7.201 10.836 3.509 1.00 0.00 N ATOM 540 CA SER A 36 -6.135 10.323 4.416 1.00 0.00 C ATOM 541 C SER A 36 -4.836 10.149 3.630 1.00 0.00 C ATOM 542 O SER A 36 -4.846 9.804 2.465 1.00 0.00 O ATOM 543 CB SER A 36 -6.564 8.976 4.994 1.00 0.00 C ATOM 544 OG SER A 36 -6.312 7.954 4.041 1.00 0.00 O ATOM 0 H SER A 36 -8.012 10.227 3.404 1.00 0.00 H new ATOM 0 HA SER A 36 -5.976 11.033 5.227 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.018 8.772 5.915 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.623 8.998 5.249 1.00 0.00 H new ATOM 0 HG SER A 36 -6.809 8.144 3.218 1.00 0.00 H new ATOM 550 N THR A 37 -3.717 10.384 4.256 1.00 0.00 N ATOM 551 CA THR A 37 -2.417 10.232 3.544 1.00 0.00 C ATOM 552 C THR A 37 -1.991 8.762 3.567 1.00 0.00 C ATOM 553 O THR A 37 -1.290 8.296 2.691 1.00 0.00 O ATOM 554 CB THR A 37 -1.351 11.083 4.237 1.00 0.00 C ATOM 555 OG1 THR A 37 -1.677 12.458 4.088 1.00 0.00 O ATOM 556 CG2 THR A 37 0.014 10.808 3.608 1.00 0.00 C ATOM 0 H THR A 37 -3.646 10.675 5.231 1.00 0.00 H new ATOM 0 HA THR A 37 -2.529 10.562 2.511 1.00 0.00 H new ATOM 0 HB THR A 37 -1.315 10.830 5.297 1.00 0.00 H new ATOM 0 HG1 THR A 37 -0.997 13.006 4.533 1.00 0.00 H new ATOM 0 HG21 THR A 37 0.772 11.415 4.103 1.00 0.00 H new ATOM 0 HG22 THR A 37 0.262 9.753 3.724 1.00 0.00 H new ATOM 0 HG23 THR A 37 -0.017 11.059 2.548 1.00 0.00 H new ATOM 564 N TYR A 38 -2.408 8.029 4.565 1.00 0.00 N ATOM 565 CA TYR A 38 -2.024 6.591 4.642 1.00 0.00 C ATOM 566 C TYR A 38 -3.285 5.729 4.700 1.00 0.00 C ATOM 567 O TYR A 38 -4.068 5.817 5.627 1.00 0.00 O ATOM 568 CB TYR A 38 -1.189 6.352 5.902 1.00 0.00 C ATOM 569 CG TYR A 38 0.179 5.844 5.512 1.00 0.00 C ATOM 570 CD1 TYR A 38 0.331 4.542 5.023 1.00 0.00 C ATOM 571 CD2 TYR A 38 1.297 6.679 5.642 1.00 0.00 C ATOM 572 CE1 TYR A 38 1.599 4.072 4.665 1.00 0.00 C ATOM 573 CE2 TYR A 38 2.567 6.208 5.280 1.00 0.00 C ATOM 574 CZ TYR A 38 2.716 4.905 4.793 1.00 0.00 C ATOM 575 OH TYR A 38 3.967 4.442 4.438 1.00 0.00 O ATOM 0 H TYR A 38 -2.996 8.364 5.328 1.00 0.00 H new ATOM 0 HA TYR A 38 -1.440 6.325 3.761 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -1.096 7.277 6.470 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -1.686 5.629 6.549 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -0.531 3.899 4.922 1.00 0.00 H new ATOM 0 HD2 TYR A 38 1.180 7.684 6.020 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.716 3.066 4.290 1.00 0.00 H new ATOM 0 HE2 TYR A 38 3.430 6.851 5.377 1.00 0.00 H new ATOM 0 HH TYR A 38 4.631 5.147 4.588 1.00 0.00 H new ATOM 585 N GLY A 39 -3.491 4.894 3.719 1.00 0.00 N ATOM 586 CA GLY A 39 -4.702 4.026 3.720 1.00 0.00 C ATOM 587 C GLY A 39 -4.302 2.587 4.052 1.00 0.00 C ATOM 588 O GLY A 39 -3.268 2.343 4.643 1.00 0.00 O ATOM 0 H GLY A 39 -2.873 4.775 2.916 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -5.423 4.392 4.451 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -5.189 4.063 2.746 1.00 0.00 H new ATOM 592 N ARG A 40 -5.107 1.634 3.673 1.00 0.00 N ATOM 593 CA ARG A 40 -4.768 0.212 3.964 1.00 0.00 C ATOM 594 C ARG A 40 -4.424 -0.509 2.659 1.00 0.00 C ATOM 595 O ARG A 40 -4.533 0.049 1.584 1.00 0.00 O ATOM 596 CB ARG A 40 -5.967 -0.472 4.626 1.00 0.00 C ATOM 597 CG ARG A 40 -5.475 -1.404 5.735 1.00 0.00 C ATOM 598 CD ARG A 40 -6.668 -2.140 6.348 1.00 0.00 C ATOM 599 NE ARG A 40 -6.342 -3.588 6.485 1.00 0.00 N ATOM 600 CZ ARG A 40 -7.289 -4.447 6.744 1.00 0.00 C ATOM 601 NH1 ARG A 40 -7.976 -4.348 7.849 1.00 0.00 N ATOM 602 NH2 ARG A 40 -7.553 -5.406 5.897 1.00 0.00 N ATOM 0 H ARG A 40 -5.985 1.778 3.174 1.00 0.00 H new ATOM 0 HA ARG A 40 -3.911 0.173 4.636 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -6.644 0.276 5.039 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -6.531 -1.038 3.885 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -4.760 -2.121 5.332 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -4.954 -0.831 6.502 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -6.908 -1.717 7.323 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.549 -2.013 5.720 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.379 -3.907 6.376 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -7.773 -3.599 8.511 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -8.716 -5.020 8.051 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -7.018 -5.484 5.032 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.294 -6.077 6.101 1.00 0.00 H new ATOM 616 N CYS A 41 -4.011 -1.744 2.743 1.00 0.00 N ATOM 617 CA CYS A 41 -3.661 -2.496 1.506 1.00 0.00 C ATOM 618 C CYS A 41 -4.397 -3.839 1.497 1.00 0.00 C ATOM 619 O CYS A 41 -4.485 -4.515 2.503 1.00 0.00 O ATOM 620 CB CYS A 41 -2.150 -2.741 1.470 1.00 0.00 C ATOM 621 SG CYS A 41 -1.655 -3.194 -0.212 1.00 0.00 S ATOM 0 H CYS A 41 -3.901 -2.264 3.614 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.957 -1.916 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -1.617 -1.845 1.789 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.882 -3.536 2.166 1.00 0.00 H new ATOM 626 N GLN A 42 -4.924 -4.229 0.369 1.00 0.00 N ATOM 627 CA GLN A 42 -5.653 -5.525 0.295 1.00 0.00 C ATOM 628 C GLN A 42 -5.312 -6.224 -1.025 1.00 0.00 C ATOM 629 O GLN A 42 -4.643 -5.672 -1.876 1.00 0.00 O ATOM 630 CB GLN A 42 -7.160 -5.266 0.359 1.00 0.00 C ATOM 631 CG GLN A 42 -7.799 -6.207 1.383 1.00 0.00 C ATOM 632 CD GLN A 42 -8.713 -5.408 2.311 1.00 0.00 C ATOM 633 OE1 GLN A 42 -8.791 -5.683 3.491 1.00 0.00 O ATOM 634 NE2 GLN A 42 -9.415 -4.420 1.825 1.00 0.00 N ATOM 0 H GLN A 42 -4.881 -3.705 -0.505 1.00 0.00 H new ATOM 0 HA GLN A 42 -5.357 -6.159 1.131 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -7.350 -4.229 0.635 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -7.608 -5.422 -0.622 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -8.370 -6.983 0.873 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -7.025 -6.710 1.963 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -9.351 -4.188 0.834 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -10.028 -3.881 2.436 1.00 0.00 H new ATOM 643 N ARG A 43 -5.767 -7.437 -1.199 1.00 0.00 N ATOM 644 CA ARG A 43 -5.468 -8.169 -2.462 1.00 0.00 C ATOM 645 C ARG A 43 -6.579 -7.899 -3.480 1.00 0.00 C ATOM 646 O ARG A 43 -7.225 -8.808 -3.963 1.00 0.00 O ATOM 647 CB ARG A 43 -5.392 -9.668 -2.178 1.00 0.00 C ATOM 648 CG ARG A 43 -4.047 -10.215 -2.663 1.00 0.00 C ATOM 649 CD ARG A 43 -3.536 -11.266 -1.674 1.00 0.00 C ATOM 650 NE ARG A 43 -3.644 -12.618 -2.285 1.00 0.00 N ATOM 651 CZ ARG A 43 -2.589 -13.382 -2.375 1.00 0.00 C ATOM 652 NH1 ARG A 43 -1.434 -12.861 -2.691 1.00 0.00 N ATOM 653 NH2 ARG A 43 -2.687 -14.664 -2.148 1.00 0.00 N ATOM 0 H ARG A 43 -6.331 -7.950 -0.522 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.514 -7.828 -2.863 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -5.507 -9.852 -1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -6.209 -10.186 -2.681 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.158 -10.656 -3.654 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -3.324 -9.404 -2.754 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -2.500 -11.057 -1.409 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.116 -11.225 -0.752 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.544 -12.949 -2.634 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.357 -11.859 -2.867 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -0.608 -13.456 -2.762 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -3.589 -15.070 -1.900 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -1.862 -15.259 -2.219 1.00 0.00 H new ATOM 667 N TYR A 44 -6.806 -6.656 -3.809 1.00 0.00 N ATOM 668 CA TYR A 44 -7.877 -6.330 -4.794 1.00 0.00 C ATOM 669 C TYR A 44 -9.195 -6.959 -4.340 1.00 0.00 C ATOM 670 O TYR A 44 -9.523 -8.023 -4.838 1.00 0.00 O ATOM 671 CB TYR A 44 -7.495 -6.884 -6.168 1.00 0.00 C ATOM 672 CG TYR A 44 -8.599 -6.588 -7.155 1.00 0.00 C ATOM 673 CD1 TYR A 44 -9.217 -5.331 -7.156 1.00 0.00 C ATOM 674 CD2 TYR A 44 -9.005 -7.567 -8.069 1.00 0.00 C ATOM 675 CE1 TYR A 44 -10.242 -5.056 -8.071 1.00 0.00 C ATOM 676 CE2 TYR A 44 -10.028 -7.293 -8.983 1.00 0.00 C ATOM 677 CZ TYR A 44 -10.646 -6.038 -8.985 1.00 0.00 C ATOM 678 OH TYR A 44 -11.656 -5.765 -9.885 1.00 0.00 O ATOM 679 OXT TYR A 44 -9.853 -6.366 -3.501 1.00 0.00 O ATOM 0 H TYR A 44 -6.297 -5.853 -3.439 1.00 0.00 H new ATOM 0 HA TYR A 44 -7.993 -5.248 -4.859 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.561 -6.435 -6.506 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -7.328 -7.959 -6.105 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -8.904 -4.574 -6.452 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -8.528 -8.536 -8.069 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -10.720 -4.088 -8.072 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -10.341 -8.050 -9.687 1.00 0.00 H new ATOM 0 HH TYR A 44 -11.814 -6.551 -10.448 1.00 0.00 H new TER 689 TYR A 44