USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 259 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 14 ASN : amide:sc= -5.81! C(o=-5.8!,f=-5.6!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.0541 K(o=-5.8,f=-6.7) USER MOD Single : A 4 SER OG : rot 21:sc= 0.685 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 83:sc= 0.173 USER MOD Single : A 17 LYS NZ :NH3+ -159:sc=-0.00846 (180deg=-0.151) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0.157 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 1.21 K(o=1.2,f=-0.12) USER MOD Single : A 30 SER OG : rot 180:sc= -0.677 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 35 TYR OH : rot 59:sc= 0.202 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.119 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 47 N SER A 4 -6.056 -4.714 -5.991 1.00 0.00 N ATOM 48 CA SER A 4 -4.668 -4.826 -5.617 1.00 0.00 C ATOM 49 C SER A 4 -3.920 -3.553 -5.995 1.00 0.00 C ATOM 50 O SER A 4 -4.316 -2.832 -6.914 1.00 0.00 O ATOM 51 CB SER A 4 -4.053 -6.046 -6.304 1.00 0.00 C ATOM 52 OG SER A 4 -5.049 -7.025 -6.567 1.00 0.00 O ATOM 0 HA SER A 4 -4.589 -4.956 -4.538 1.00 0.00 H new ATOM 0 HB2 SER A 4 -3.577 -5.744 -7.237 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.274 -6.472 -5.672 1.00 0.00 H new ATOM 0 HG SER A 4 -5.932 -6.601 -6.569 1.00 0.00 H new ATOM 58 N CYS A 5 -2.854 -3.272 -5.269 1.00 0.00 N ATOM 59 CA CYS A 5 -2.064 -2.077 -5.510 1.00 0.00 C ATOM 60 C CYS A 5 -1.403 -2.135 -6.880 1.00 0.00 C ATOM 61 O CYS A 5 -0.652 -3.060 -7.179 1.00 0.00 O ATOM 62 CB CYS A 5 -0.999 -1.921 -4.424 1.00 0.00 C ATOM 63 SG CYS A 5 -1.229 -3.055 -3.017 1.00 0.00 S ATOM 0 H CYS A 5 -2.514 -3.856 -4.505 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.731 -1.215 -5.483 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.016 -2.092 -4.862 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.011 -0.894 -4.059 1.00 0.00 H new ATOM 68 N LYS A 6 -1.714 -1.155 -7.713 1.00 0.00 N ATOM 69 CA LYS A 6 -1.064 -1.005 -9.000 1.00 0.00 C ATOM 70 C LYS A 6 -0.435 0.370 -9.067 1.00 0.00 C ATOM 71 O LYS A 6 0.783 0.526 -9.009 1.00 0.00 O ATOM 72 CB LYS A 6 -2.073 -1.152 -10.143 1.00 0.00 C ATOM 73 CG LYS A 6 -2.842 -2.458 -10.128 1.00 0.00 C ATOM 74 CD LYS A 6 -2.890 -3.077 -11.512 1.00 0.00 C ATOM 75 CE LYS A 6 -2.291 -4.467 -11.507 1.00 0.00 C ATOM 76 NZ LYS A 6 -3.114 -5.425 -12.288 1.00 0.00 N ATOM 0 H LYS A 6 -2.420 -0.446 -7.516 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.307 -1.782 -9.107 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.782 -0.325 -10.096 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.545 -1.065 -11.093 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.373 -3.152 -9.431 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.856 -2.283 -9.769 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.923 -3.124 -11.857 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.347 -2.446 -12.215 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.284 -4.430 -11.922 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.200 -4.820 -10.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -2.671 -6.366 -12.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.068 -5.479 -11.877 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.180 -5.102 -13.274 1.00 0.00 H new ATOM 90 N GLY A 7 -1.293 1.365 -9.161 1.00 0.00 N ATOM 91 CA GLY A 7 -0.855 2.736 -9.172 1.00 0.00 C ATOM 92 C GLY A 7 -1.560 3.547 -8.112 1.00 0.00 C ATOM 93 O GLY A 7 -2.299 4.475 -8.425 1.00 0.00 O ATOM 0 H GLY A 7 -2.303 1.243 -9.231 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.222 2.777 -9.008 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.045 3.172 -10.153 1.00 0.00 H new ATOM 97 N ARG A 8 -1.377 3.165 -6.855 1.00 0.00 N ATOM 98 CA ARG A 8 -1.936 3.927 -5.747 1.00 0.00 C ATOM 99 C ARG A 8 -0.867 4.188 -4.698 1.00 0.00 C ATOM 100 O ARG A 8 -1.152 4.710 -3.628 1.00 0.00 O ATOM 101 CB ARG A 8 -3.143 3.204 -5.126 1.00 0.00 C ATOM 102 CG ARG A 8 -2.868 1.772 -4.689 1.00 0.00 C ATOM 103 CD ARG A 8 -4.140 1.088 -4.194 1.00 0.00 C ATOM 104 NE ARG A 8 -4.939 0.538 -5.294 1.00 0.00 N ATOM 105 CZ ARG A 8 -6.179 0.053 -5.159 1.00 0.00 C ATOM 106 NH1 ARG A 8 -6.774 0.027 -3.977 1.00 0.00 N ATOM 107 NH2 ARG A 8 -6.832 -0.414 -6.211 1.00 0.00 N ATOM 0 H ARG A 8 -0.849 2.337 -6.578 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.288 4.883 -6.134 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.486 3.774 -4.263 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -3.958 3.199 -5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.451 1.209 -5.524 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.119 1.769 -3.897 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.874 0.287 -3.504 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.741 1.804 -3.634 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.522 0.524 -6.225 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -6.287 0.380 -3.153 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -7.719 -0.346 -3.890 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.390 -0.405 -7.130 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -7.777 -0.783 -6.102 1.00 0.00 H new ATOM 121 N CYS A 9 0.376 3.852 -5.028 1.00 0.00 N ATOM 122 CA CYS A 9 1.491 4.062 -4.112 1.00 0.00 C ATOM 123 C CYS A 9 2.285 5.281 -4.551 1.00 0.00 C ATOM 124 O CYS A 9 3.448 5.455 -4.195 1.00 0.00 O ATOM 125 CB CYS A 9 2.397 2.827 -4.073 1.00 0.00 C ATOM 126 SG CYS A 9 1.653 1.388 -3.241 1.00 0.00 S ATOM 0 H CYS A 9 0.636 3.434 -5.921 1.00 0.00 H new ATOM 0 HA CYS A 9 1.098 4.228 -3.109 1.00 0.00 H new ATOM 0 HB2 CYS A 9 2.658 2.548 -5.094 1.00 0.00 H new ATOM 0 HB3 CYS A 9 3.326 3.087 -3.566 1.00 0.00 H new ATOM 131 N THR A 10 1.639 6.111 -5.351 1.00 0.00 N ATOM 132 CA THR A 10 2.249 7.320 -5.861 1.00 0.00 C ATOM 133 C THR A 10 1.398 8.531 -5.493 1.00 0.00 C ATOM 134 O THR A 10 1.913 9.544 -5.013 1.00 0.00 O ATOM 135 CB THR A 10 2.424 7.227 -7.387 1.00 0.00 C ATOM 136 OG1 THR A 10 1.787 6.032 -7.871 1.00 0.00 O ATOM 137 CG2 THR A 10 3.896 7.187 -7.756 1.00 0.00 C ATOM 0 H THR A 10 0.679 5.964 -5.663 1.00 0.00 H new ATOM 0 HA THR A 10 3.234 7.436 -5.408 1.00 0.00 H new ATOM 0 HB THR A 10 1.968 8.107 -7.842 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.828 6.197 -7.990 1.00 0.00 H new ATOM 0 HG21 THR A 10 3.998 7.121 -8.839 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.385 8.094 -7.400 1.00 0.00 H new ATOM 0 HG23 THR A 10 4.363 6.317 -7.294 1.00 0.00 H new ATOM 145 N GLU A 11 0.093 8.415 -5.714 1.00 0.00 N ATOM 146 CA GLU A 11 -0.854 9.443 -5.293 1.00 0.00 C ATOM 147 C GLU A 11 -0.830 9.615 -3.778 1.00 0.00 C ATOM 148 O GLU A 11 -0.643 10.723 -3.272 1.00 0.00 O ATOM 149 CB GLU A 11 -2.284 9.105 -5.739 1.00 0.00 C ATOM 150 CG GLU A 11 -2.494 7.661 -6.158 1.00 0.00 C ATOM 151 CD GLU A 11 -2.249 7.456 -7.634 1.00 0.00 C ATOM 152 OE1 GLU A 11 -1.084 7.234 -8.014 1.00 0.00 O ATOM 153 OE2 GLU A 11 -3.217 7.535 -8.420 1.00 0.00 O ATOM 0 H GLU A 11 -0.335 7.617 -6.184 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.548 10.375 -5.769 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -2.968 9.335 -4.923 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -2.553 9.754 -6.573 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.825 7.017 -5.587 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.512 7.358 -5.915 1.00 0.00 H new ATOM 160 N GLY A 12 -1.022 8.516 -3.064 1.00 0.00 N ATOM 161 CA GLY A 12 -1.034 8.558 -1.619 1.00 0.00 C ATOM 162 C GLY A 12 -1.934 7.491 -1.034 1.00 0.00 C ATOM 163 O GLY A 12 -2.610 6.771 -1.774 1.00 0.00 O ATOM 0 H GLY A 12 -1.171 7.590 -3.465 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.020 8.424 -1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.371 9.540 -1.287 1.00 0.00 H new ATOM 167 N PHE A 13 -1.942 7.383 0.289 1.00 0.00 N ATOM 168 CA PHE A 13 -2.744 6.379 0.969 1.00 0.00 C ATOM 169 C PHE A 13 -4.231 6.639 0.775 1.00 0.00 C ATOM 170 O PHE A 13 -4.769 7.644 1.243 1.00 0.00 O ATOM 171 CB PHE A 13 -2.421 6.344 2.465 1.00 0.00 C ATOM 172 CG PHE A 13 -2.964 5.129 3.165 1.00 0.00 C ATOM 173 CD1 PHE A 13 -4.277 5.095 3.604 1.00 0.00 C ATOM 174 CD2 PHE A 13 -2.163 4.019 3.376 1.00 0.00 C ATOM 175 CE1 PHE A 13 -4.781 3.979 4.240 1.00 0.00 C ATOM 176 CE2 PHE A 13 -2.661 2.899 4.011 1.00 0.00 C ATOM 177 CZ PHE A 13 -3.972 2.879 4.444 1.00 0.00 C ATOM 0 H PHE A 13 -1.400 7.981 0.912 1.00 0.00 H new ATOM 0 HA PHE A 13 -2.497 5.413 0.529 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.339 6.377 2.596 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.827 7.238 2.938 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.914 5.953 3.447 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -1.137 4.030 3.040 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.807 3.966 4.578 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.026 2.040 4.169 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.364 2.004 4.941 1.00 0.00 H new ATOM 187 N ASN A 14 -4.885 5.732 0.070 1.00 0.00 N ATOM 188 CA ASN A 14 -6.330 5.767 -0.048 1.00 0.00 C ATOM 189 C ASN A 14 -6.959 5.130 1.180 1.00 0.00 C ATOM 190 O ASN A 14 -6.767 3.948 1.445 1.00 0.00 O ATOM 191 CB ASN A 14 -6.812 5.043 -1.318 1.00 0.00 C ATOM 192 CG ASN A 14 -6.054 3.754 -1.619 1.00 0.00 C ATOM 193 OD1 ASN A 14 -5.166 3.727 -2.466 1.00 0.00 O ATOM 194 ND2 ASN A 14 -6.400 2.681 -0.929 1.00 0.00 N ATOM 0 H ASN A 14 -4.437 4.963 -0.429 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.638 6.810 -0.122 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -7.872 4.814 -1.213 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.714 5.718 -2.168 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -5.924 1.794 -1.093 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -7.143 2.740 -0.233 1.00 0.00 H new ATOM 201 N VAL A 15 -7.691 5.917 1.944 1.00 0.00 N ATOM 202 CA VAL A 15 -8.385 5.397 3.111 1.00 0.00 C ATOM 203 C VAL A 15 -9.839 5.114 2.751 1.00 0.00 C ATOM 204 O VAL A 15 -10.575 4.477 3.505 1.00 0.00 O ATOM 205 CB VAL A 15 -8.320 6.369 4.316 1.00 0.00 C ATOM 206 CG1 VAL A 15 -8.101 5.602 5.612 1.00 0.00 C ATOM 207 CG2 VAL A 15 -7.224 7.411 4.128 1.00 0.00 C ATOM 0 H VAL A 15 -7.822 6.915 1.781 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.885 4.477 3.412 1.00 0.00 H new ATOM 0 HB VAL A 15 -9.276 6.890 4.373 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.058 6.302 6.446 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.924 4.904 5.766 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.163 5.049 5.554 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -7.204 8.078 4.990 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -6.260 6.912 4.033 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -7.423 7.990 3.226 1.00 0.00 H new ATOM 217 N ASP A 16 -10.236 5.599 1.580 1.00 0.00 N ATOM 218 CA ASP A 16 -11.591 5.404 1.074 1.00 0.00 C ATOM 219 C ASP A 16 -11.759 4.017 0.449 1.00 0.00 C ATOM 220 O ASP A 16 -12.823 3.407 0.554 1.00 0.00 O ATOM 221 CB ASP A 16 -11.930 6.506 0.051 1.00 0.00 C ATOM 222 CG ASP A 16 -12.412 5.972 -1.289 1.00 0.00 C ATOM 223 OD1 ASP A 16 -13.601 5.601 -1.398 1.00 0.00 O ATOM 224 OD2 ASP A 16 -11.605 5.932 -2.242 1.00 0.00 O ATOM 0 H ASP A 16 -9.632 6.136 0.957 1.00 0.00 H new ATOM 0 HA ASP A 16 -12.284 5.471 1.913 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -12.699 7.155 0.471 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -11.046 7.123 -0.111 1.00 0.00 H new ATOM 229 N LYS A 17 -10.694 3.518 -0.172 1.00 0.00 N ATOM 230 CA LYS A 17 -10.754 2.261 -0.915 1.00 0.00 C ATOM 231 C LYS A 17 -10.899 1.056 0.012 1.00 0.00 C ATOM 232 O LYS A 17 -10.974 1.197 1.236 1.00 0.00 O ATOM 233 CB LYS A 17 -9.505 2.098 -1.783 1.00 0.00 C ATOM 234 CG LYS A 17 -9.700 2.543 -3.222 1.00 0.00 C ATOM 235 CD LYS A 17 -10.847 1.798 -3.890 1.00 0.00 C ATOM 236 CE LYS A 17 -11.574 2.681 -4.888 1.00 0.00 C ATOM 237 NZ LYS A 17 -12.297 3.798 -4.224 1.00 0.00 N ATOM 0 H LYS A 17 -9.777 3.965 -0.176 1.00 0.00 H new ATOM 0 HA LYS A 17 -11.639 2.302 -1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.689 2.671 -1.342 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -9.201 1.051 -1.774 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -9.898 3.615 -3.248 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -8.781 2.375 -3.783 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -10.462 0.913 -4.397 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -11.548 1.450 -3.131 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.857 3.087 -5.602 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -12.282 2.078 -5.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -13.044 4.152 -4.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -12.724 3.458 -3.339 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -11.629 4.567 -4.013 1.00 0.00 H new ATOM 251 N LYS A 18 -10.933 -0.131 -0.581 1.00 0.00 N ATOM 252 CA LYS A 18 -11.072 -1.362 0.178 1.00 0.00 C ATOM 253 C LYS A 18 -9.697 -1.902 0.536 1.00 0.00 C ATOM 254 O LYS A 18 -9.437 -2.274 1.683 1.00 0.00 O ATOM 255 CB LYS A 18 -11.859 -2.398 -0.627 1.00 0.00 C ATOM 256 CG LYS A 18 -13.338 -2.070 -0.763 1.00 0.00 C ATOM 257 CD LYS A 18 -13.650 -1.422 -2.104 1.00 0.00 C ATOM 258 CE LYS A 18 -14.523 -0.190 -1.940 1.00 0.00 C ATOM 259 NZ LYS A 18 -15.970 -0.523 -2.003 1.00 0.00 N ATOM 0 H LYS A 18 -10.866 -0.265 -1.590 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.621 -1.153 1.096 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.421 -2.481 -1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.754 -3.372 -0.150 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.925 -2.982 -0.655 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.638 -1.401 0.043 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.720 -1.146 -2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -14.154 -2.142 -2.748 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -14.302 0.287 -0.985 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -14.282 0.532 -2.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.531 0.345 -1.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -16.187 -0.955 -2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -16.206 -1.192 -1.242 1.00 0.00 H new ATOM 273 N CYS A 19 -8.820 -1.941 -0.454 1.00 0.00 N ATOM 274 CA CYS A 19 -7.438 -2.321 -0.230 1.00 0.00 C ATOM 275 C CYS A 19 -6.543 -1.099 -0.388 1.00 0.00 C ATOM 276 O CYS A 19 -6.750 -0.272 -1.280 1.00 0.00 O ATOM 277 CB CYS A 19 -7.016 -3.427 -1.196 1.00 0.00 C ATOM 278 SG CYS A 19 -5.765 -4.562 -0.518 1.00 0.00 S ATOM 0 H CYS A 19 -9.043 -1.713 -1.423 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.337 -2.709 0.784 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -7.897 -4.002 -1.482 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -6.624 -2.971 -2.105 1.00 0.00 H new ATOM 283 N GLN A 20 -5.555 -0.973 0.475 1.00 0.00 N ATOM 284 CA GLN A 20 -4.727 0.216 0.489 1.00 0.00 C ATOM 285 C GLN A 20 -3.260 -0.129 0.308 1.00 0.00 C ATOM 286 O GLN A 20 -2.784 -1.143 0.815 1.00 0.00 O ATOM 287 CB GLN A 20 -4.918 0.991 1.800 1.00 0.00 C ATOM 288 CG GLN A 20 -6.032 0.460 2.699 1.00 0.00 C ATOM 289 CD GLN A 20 -7.367 1.150 2.469 1.00 0.00 C ATOM 290 OE1 GLN A 20 -7.818 1.298 1.333 1.00 0.00 O ATOM 291 NE2 GLN A 20 -8.006 1.577 3.548 1.00 0.00 N ATOM 0 H GLN A 20 -5.307 -1.675 1.172 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.039 0.842 -0.347 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.981 0.973 2.357 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.128 2.034 1.562 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.149 -0.610 2.528 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -5.740 0.586 3.742 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -7.598 1.435 4.472 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -8.906 2.048 3.455 1.00 0.00 H new ATOM 300 N CYS A 21 -2.546 0.707 -0.430 1.00 0.00 N ATOM 301 CA CYS A 21 -1.106 0.570 -0.537 1.00 0.00 C ATOM 302 C CYS A 21 -0.458 1.944 -0.657 1.00 0.00 C ATOM 303 O CYS A 21 -0.708 2.673 -1.609 1.00 0.00 O ATOM 304 CB CYS A 21 -0.766 -0.286 -1.762 1.00 0.00 C ATOM 305 SG CYS A 21 -0.532 -2.055 -1.386 1.00 0.00 S ATOM 0 H CYS A 21 -2.940 1.484 -0.961 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.721 0.083 0.359 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.564 -0.183 -2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 21 0.143 0.101 -2.222 1.00 0.00 H new ATOM 310 N ASP A 22 0.342 2.290 0.344 1.00 0.00 N ATOM 311 CA ASP A 22 1.171 3.495 0.324 1.00 0.00 C ATOM 312 C ASP A 22 2.345 3.291 1.285 1.00 0.00 C ATOM 313 O ASP A 22 2.463 2.222 1.883 1.00 0.00 O ATOM 314 CB ASP A 22 0.335 4.723 0.718 1.00 0.00 C ATOM 315 CG ASP A 22 1.139 6.011 0.785 1.00 0.00 C ATOM 316 OD1 ASP A 22 1.883 6.311 -0.170 1.00 0.00 O ATOM 317 OD2 ASP A 22 1.061 6.701 1.820 1.00 0.00 O ATOM 0 H ASP A 22 0.436 1.741 1.199 1.00 0.00 H new ATOM 0 HA ASP A 22 1.556 3.672 -0.680 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -0.474 4.847 -0.001 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -0.126 4.542 1.689 1.00 0.00 H new ATOM 322 N GLU A 23 3.189 4.298 1.462 1.00 0.00 N ATOM 323 CA GLU A 23 4.154 4.293 2.553 1.00 0.00 C ATOM 324 C GLU A 23 3.399 4.282 3.887 1.00 0.00 C ATOM 325 O GLU A 23 3.827 3.661 4.858 1.00 0.00 O ATOM 326 CB GLU A 23 5.060 5.524 2.460 1.00 0.00 C ATOM 327 CG GLU A 23 5.747 5.888 3.765 1.00 0.00 C ATOM 328 CD GLU A 23 7.126 5.273 3.888 1.00 0.00 C ATOM 329 OE1 GLU A 23 8.066 5.798 3.258 1.00 0.00 O ATOM 330 OE2 GLU A 23 7.273 4.271 4.619 1.00 0.00 O ATOM 0 H GLU A 23 3.225 5.126 0.867 1.00 0.00 H new ATOM 0 HA GLU A 23 4.780 3.403 2.486 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.820 5.346 1.699 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.466 6.374 2.125 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.829 6.972 3.838 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.130 5.558 4.601 1.00 0.00 H new ATOM 337 N LEU A 24 2.246 4.948 3.906 1.00 0.00 N ATOM 338 CA LEU A 24 1.397 5.013 5.095 1.00 0.00 C ATOM 339 C LEU A 24 0.693 3.683 5.366 1.00 0.00 C ATOM 340 O LEU A 24 -0.130 3.584 6.277 1.00 0.00 O ATOM 341 CB LEU A 24 0.351 6.117 4.935 1.00 0.00 C ATOM 342 CG LEU A 24 0.654 7.411 5.689 1.00 0.00 C ATOM 343 CD1 LEU A 24 1.066 8.508 4.720 1.00 0.00 C ATOM 344 CD2 LEU A 24 -0.555 7.842 6.505 1.00 0.00 C ATOM 0 H LEU A 24 1.875 5.455 3.103 1.00 0.00 H new ATOM 0 HA LEU A 24 2.044 5.234 5.944 1.00 0.00 H new ATOM 0 HB2 LEU A 24 0.248 6.348 3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -0.612 5.735 5.273 1.00 0.00 H new ATOM 0 HG LEU A 24 1.484 7.229 6.372 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.278 9.422 5.274 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.959 8.198 4.177 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.257 8.692 4.013 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.325 8.765 7.037 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -1.402 8.008 5.840 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.806 7.062 7.224 1.00 0.00 H new ATOM 356 N CYS A 25 1.018 2.660 4.586 1.00 0.00 N ATOM 357 CA CYS A 25 0.401 1.352 4.754 1.00 0.00 C ATOM 358 C CYS A 25 0.770 0.763 6.110 1.00 0.00 C ATOM 359 O CYS A 25 -0.034 0.077 6.733 1.00 0.00 O ATOM 360 CB CYS A 25 0.821 0.407 3.623 1.00 0.00 C ATOM 361 SG CYS A 25 1.888 -0.977 4.147 1.00 0.00 S ATOM 0 H CYS A 25 1.704 2.711 3.833 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.681 1.473 4.712 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.076 0.000 3.155 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.345 0.984 2.861 1.00 0.00 H new ATOM 366 N SER A 26 1.983 1.060 6.570 1.00 0.00 N ATOM 367 CA SER A 26 2.463 0.594 7.862 1.00 0.00 C ATOM 368 C SER A 26 1.710 1.281 9.000 1.00 0.00 C ATOM 369 O SER A 26 1.582 0.736 10.095 1.00 0.00 O ATOM 370 CB SER A 26 3.961 0.870 7.969 1.00 0.00 C ATOM 371 OG SER A 26 4.470 1.321 6.722 1.00 0.00 O ATOM 0 H SER A 26 2.657 1.629 6.057 1.00 0.00 H new ATOM 0 HA SER A 26 2.285 -0.478 7.944 1.00 0.00 H new ATOM 0 HB2 SER A 26 4.145 1.621 8.738 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.483 -0.036 8.276 1.00 0.00 H new ATOM 0 HG SER A 26 5.431 1.496 6.805 1.00 0.00 H new ATOM 377 N TYR A 27 1.200 2.474 8.723 1.00 0.00 N ATOM 378 CA TYR A 27 0.488 3.262 9.722 1.00 0.00 C ATOM 379 C TYR A 27 -0.893 2.670 10.002 1.00 0.00 C ATOM 380 O TYR A 27 -1.378 2.718 11.128 1.00 0.00 O ATOM 381 CB TYR A 27 0.374 4.716 9.243 1.00 0.00 C ATOM 382 CG TYR A 27 -0.584 5.574 10.043 1.00 0.00 C ATOM 383 CD1 TYR A 27 -0.355 5.851 11.386 1.00 0.00 C ATOM 384 CD2 TYR A 27 -1.719 6.108 9.452 1.00 0.00 C ATOM 385 CE1 TYR A 27 -1.230 6.636 12.113 1.00 0.00 C ATOM 386 CE2 TYR A 27 -2.597 6.893 10.169 1.00 0.00 C ATOM 387 CZ TYR A 27 -2.350 7.154 11.498 1.00 0.00 C ATOM 388 OH TYR A 27 -3.227 7.936 12.213 1.00 0.00 O ATOM 0 H TYR A 27 1.267 2.920 7.808 1.00 0.00 H new ATOM 0 HA TYR A 27 1.050 3.240 10.656 1.00 0.00 H new ATOM 0 HB2 TYR A 27 1.363 5.173 9.275 1.00 0.00 H new ATOM 0 HB3 TYR A 27 0.056 4.717 8.200 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.522 5.446 11.870 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.919 5.905 8.410 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -1.038 6.842 13.156 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -3.475 7.301 9.690 1.00 0.00 H new ATOM 0 HH TYR A 27 -3.962 8.221 11.630 1.00 0.00 H new ATOM 398 N TYR A 28 -1.520 2.103 8.978 1.00 0.00 N ATOM 399 CA TYR A 28 -2.842 1.504 9.139 1.00 0.00 C ATOM 400 C TYR A 28 -2.752 -0.020 9.205 1.00 0.00 C ATOM 401 O TYR A 28 -3.697 -0.688 9.630 1.00 0.00 O ATOM 402 CB TYR A 28 -3.752 1.909 7.978 1.00 0.00 C ATOM 403 CG TYR A 28 -4.374 3.279 8.132 1.00 0.00 C ATOM 404 CD1 TYR A 28 -5.479 3.474 8.950 1.00 0.00 C ATOM 405 CD2 TYR A 28 -3.860 4.372 7.451 1.00 0.00 C ATOM 406 CE1 TYR A 28 -6.050 4.724 9.090 1.00 0.00 C ATOM 407 CE2 TYR A 28 -4.422 5.626 7.583 1.00 0.00 C ATOM 408 CZ TYR A 28 -5.520 5.796 8.403 1.00 0.00 C ATOM 409 OH TYR A 28 -6.088 7.044 8.542 1.00 0.00 O ATOM 0 H TYR A 28 -1.139 2.045 8.034 1.00 0.00 H new ATOM 0 HA TYR A 28 -3.261 1.870 10.076 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -3.176 1.885 7.053 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -4.547 1.170 7.878 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -5.899 2.635 9.485 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.004 4.240 6.805 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -6.906 4.861 9.734 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -4.006 6.468 7.049 1.00 0.00 H new ATOM 0 HH TYR A 28 -5.596 7.690 7.993 1.00 0.00 H new ATOM 419 N GLN A 29 -1.611 -0.554 8.778 1.00 0.00 N ATOM 420 CA GLN A 29 -1.371 -1.999 8.743 1.00 0.00 C ATOM 421 C GLN A 29 -2.394 -2.712 7.864 1.00 0.00 C ATOM 422 O GLN A 29 -2.804 -3.835 8.151 1.00 0.00 O ATOM 423 CB GLN A 29 -1.378 -2.592 10.156 1.00 0.00 C ATOM 424 CG GLN A 29 -0.251 -2.081 11.041 1.00 0.00 C ATOM 425 CD GLN A 29 -0.742 -1.134 12.119 1.00 0.00 C ATOM 426 OE1 GLN A 29 -1.619 -1.478 12.913 1.00 0.00 O ATOM 427 NE2 GLN A 29 -0.189 0.068 12.153 1.00 0.00 N ATOM 0 H GLN A 29 -0.823 0.002 8.445 1.00 0.00 H new ATOM 0 HA GLN A 29 -0.384 -2.154 8.308 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -2.332 -2.364 10.631 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -1.308 -3.677 10.085 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.252 -2.928 11.508 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.489 -1.571 10.424 1.00 0.00 H new ATOM 0 HE21 GLN A 29 0.535 0.316 11.478 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -0.486 0.747 12.854 1.00 0.00 H new ATOM 436 N SER A 30 -2.782 -2.063 6.776 1.00 0.00 N ATOM 437 CA SER A 30 -3.795 -2.607 5.886 1.00 0.00 C ATOM 438 C SER A 30 -3.361 -2.513 4.423 1.00 0.00 C ATOM 439 O SER A 30 -4.092 -1.991 3.580 1.00 0.00 O ATOM 440 CB SER A 30 -5.113 -1.862 6.086 1.00 0.00 C ATOM 441 OG SER A 30 -5.032 -0.961 7.176 1.00 0.00 O ATOM 0 H SER A 30 -2.410 -1.158 6.489 1.00 0.00 H new ATOM 0 HA SER A 30 -3.929 -3.661 6.130 1.00 0.00 H new ATOM 0 HB2 SER A 30 -5.366 -1.316 5.177 1.00 0.00 H new ATOM 0 HB3 SER A 30 -5.916 -2.578 6.262 1.00 0.00 H new ATOM 0 HG SER A 30 -5.888 -0.496 7.281 1.00 0.00 H new ATOM 447 N CYS A 31 -2.167 -3.007 4.131 1.00 0.00 N ATOM 448 CA CYS A 31 -1.661 -3.017 2.766 1.00 0.00 C ATOM 449 C CYS A 31 -1.897 -4.375 2.125 1.00 0.00 C ATOM 450 O CYS A 31 -1.895 -5.402 2.807 1.00 0.00 O ATOM 451 CB CYS A 31 -0.167 -2.686 2.743 1.00 0.00 C ATOM 452 SG CYS A 31 0.582 -2.509 4.394 1.00 0.00 S ATOM 0 H CYS A 31 -1.530 -3.406 4.821 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.198 -2.257 2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.359 -3.470 2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.020 -1.760 2.188 1.00 0.00 H new ATOM 457 N CYS A 32 -2.111 -4.376 0.820 1.00 0.00 N ATOM 458 CA CYS A 32 -2.314 -5.616 0.083 1.00 0.00 C ATOM 459 C CYS A 32 -0.993 -6.363 -0.089 1.00 0.00 C ATOM 460 O CYS A 32 0.083 -5.783 0.057 1.00 0.00 O ATOM 461 CB CYS A 32 -2.936 -5.331 -1.282 1.00 0.00 C ATOM 462 SG CYS A 32 -4.028 -3.874 -1.305 1.00 0.00 S ATOM 0 H CYS A 32 -2.149 -3.533 0.247 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.997 -6.244 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.138 -5.187 -2.011 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.505 -6.204 -1.601 1.00 0.00 H new ATOM 467 N THR A 33 -1.082 -7.647 -0.407 1.00 0.00 N ATOM 468 CA THR A 33 0.096 -8.485 -0.589 1.00 0.00 C ATOM 469 C THR A 33 0.968 -8.000 -1.746 1.00 0.00 C ATOM 470 O THR A 33 2.175 -8.230 -1.765 1.00 0.00 O ATOM 471 CB THR A 33 -0.333 -9.932 -0.857 1.00 0.00 C ATOM 472 OG1 THR A 33 -1.757 -10.035 -0.695 1.00 0.00 O ATOM 473 CG2 THR A 33 0.367 -10.894 0.093 1.00 0.00 C ATOM 0 H THR A 33 -1.967 -8.135 -0.545 1.00 0.00 H new ATOM 0 HA THR A 33 0.684 -8.427 0.327 1.00 0.00 H new ATOM 0 HB THR A 33 -0.052 -10.201 -1.875 1.00 0.00 H new ATOM 0 HG1 THR A 33 -2.040 -10.957 -0.866 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.045 -11.913 -0.119 1.00 0.00 H new ATOM 0 HG22 THR A 33 1.446 -10.819 -0.043 1.00 0.00 H new ATOM 0 HG23 THR A 33 0.112 -10.639 1.122 1.00 0.00 H new ATOM 481 N ASP A 34 0.352 -7.305 -2.691 1.00 0.00 N ATOM 482 CA ASP A 34 1.051 -6.843 -3.885 1.00 0.00 C ATOM 483 C ASP A 34 1.756 -5.511 -3.645 1.00 0.00 C ATOM 484 O ASP A 34 2.222 -4.867 -4.589 1.00 0.00 O ATOM 485 CB ASP A 34 0.068 -6.698 -5.045 1.00 0.00 C ATOM 486 CG ASP A 34 0.347 -7.672 -6.168 1.00 0.00 C ATOM 487 OD1 ASP A 34 0.902 -8.758 -5.900 1.00 0.00 O ATOM 488 OD2 ASP A 34 -0.001 -7.362 -7.326 1.00 0.00 O ATOM 0 H ASP A 34 -0.634 -7.047 -2.655 1.00 0.00 H new ATOM 0 HA ASP A 34 1.807 -7.588 -4.133 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.947 -6.853 -4.678 1.00 0.00 H new ATOM 0 HB3 ASP A 34 0.115 -5.680 -5.432 1.00 0.00 H new ATOM 493 N TYR A 35 1.848 -5.108 -2.383 1.00 0.00 N ATOM 494 CA TYR A 35 2.435 -3.825 -2.031 1.00 0.00 C ATOM 495 C TYR A 35 3.904 -3.779 -2.422 1.00 0.00 C ATOM 496 O TYR A 35 4.365 -2.851 -3.085 1.00 0.00 O ATOM 497 CB TYR A 35 2.292 -3.577 -0.527 1.00 0.00 C ATOM 498 CG TYR A 35 3.013 -2.336 -0.052 1.00 0.00 C ATOM 499 CD1 TYR A 35 2.746 -1.100 -0.622 1.00 0.00 C ATOM 500 CD2 TYR A 35 3.969 -2.407 0.952 1.00 0.00 C ATOM 501 CE1 TYR A 35 3.408 0.035 -0.203 1.00 0.00 C ATOM 502 CE2 TYR A 35 4.636 -1.277 1.379 1.00 0.00 C ATOM 503 CZ TYR A 35 4.352 -0.058 0.796 1.00 0.00 C ATOM 504 OH TYR A 35 5.011 1.071 1.219 1.00 0.00 O ATOM 0 H TYR A 35 1.522 -5.655 -1.586 1.00 0.00 H new ATOM 0 HA TYR A 35 1.905 -3.045 -2.577 1.00 0.00 H new ATOM 0 HB2 TYR A 35 1.234 -3.491 -0.279 1.00 0.00 H new ATOM 0 HB3 TYR A 35 2.677 -4.441 0.014 1.00 0.00 H new ATOM 0 HD1 TYR A 35 2.008 -1.025 -1.407 1.00 0.00 H new ATOM 0 HD2 TYR A 35 4.194 -3.361 1.406 1.00 0.00 H new ATOM 0 HE1 TYR A 35 3.188 0.991 -0.655 1.00 0.00 H new ATOM 0 HE2 TYR A 35 5.375 -1.346 2.164 1.00 0.00 H new ATOM 0 HH TYR A 35 4.361 1.723 1.554 1.00 0.00 H new ATOM 514 N THR A 36 4.628 -4.799 -2.017 1.00 0.00 N ATOM 515 CA THR A 36 6.053 -4.864 -2.244 1.00 0.00 C ATOM 516 C THR A 36 6.368 -5.166 -3.702 1.00 0.00 C ATOM 517 O THR A 36 7.394 -4.739 -4.225 1.00 0.00 O ATOM 518 CB THR A 36 6.671 -5.929 -1.337 1.00 0.00 C ATOM 519 OG1 THR A 36 5.691 -6.939 -1.052 1.00 0.00 O ATOM 520 CG2 THR A 36 7.136 -5.289 -0.047 1.00 0.00 C ATOM 0 H THR A 36 4.246 -5.605 -1.522 1.00 0.00 H new ATOM 0 HA THR A 36 6.483 -3.891 -2.006 1.00 0.00 H new ATOM 0 HB THR A 36 7.525 -6.385 -1.839 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.086 -7.623 -0.472 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.576 -6.049 0.598 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.881 -4.525 -0.268 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.286 -4.831 0.459 1.00 0.00 H new ATOM 528 N ALA A 37 5.464 -5.887 -4.351 1.00 0.00 N ATOM 529 CA ALA A 37 5.632 -6.253 -5.748 1.00 0.00 C ATOM 530 C ALA A 37 5.549 -5.027 -6.650 1.00 0.00 C ATOM 531 O ALA A 37 6.460 -4.759 -7.436 1.00 0.00 O ATOM 532 CB ALA A 37 4.578 -7.273 -6.155 1.00 0.00 C ATOM 0 H ALA A 37 4.602 -6.231 -3.928 1.00 0.00 H new ATOM 0 HA ALA A 37 6.621 -6.696 -5.865 1.00 0.00 H new ATOM 0 HB1 ALA A 37 4.715 -7.539 -7.203 1.00 0.00 H new ATOM 0 HB2 ALA A 37 4.678 -8.166 -5.538 1.00 0.00 H new ATOM 0 HB3 ALA A 37 3.585 -6.846 -6.016 1.00 0.00 H new ATOM 538 N GLU A 38 4.458 -4.279 -6.525 1.00 0.00 N ATOM 539 CA GLU A 38 4.208 -3.144 -7.404 1.00 0.00 C ATOM 540 C GLU A 38 4.916 -1.882 -6.924 1.00 0.00 C ATOM 541 O GLU A 38 5.661 -1.252 -7.678 1.00 0.00 O ATOM 542 CB GLU A 38 2.705 -2.879 -7.513 1.00 0.00 C ATOM 543 CG GLU A 38 2.030 -3.660 -8.629 1.00 0.00 C ATOM 544 CD GLU A 38 2.616 -3.363 -9.992 1.00 0.00 C ATOM 545 OE1 GLU A 38 3.074 -2.223 -10.219 1.00 0.00 O ATOM 546 OE2 GLU A 38 2.625 -4.275 -10.845 1.00 0.00 O ATOM 0 H GLU A 38 3.734 -4.438 -5.824 1.00 0.00 H new ATOM 0 HA GLU A 38 4.609 -3.401 -8.384 1.00 0.00 H new ATOM 0 HB2 GLU A 38 2.230 -3.132 -6.565 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.543 -1.814 -7.677 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.120 -4.727 -8.425 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.966 -3.426 -8.638 1.00 0.00 H new ATOM 553 N CYS A 39 4.693 -1.517 -5.669 1.00 0.00 N ATOM 554 CA CYS A 39 5.167 -0.237 -5.159 1.00 0.00 C ATOM 555 C CYS A 39 6.658 -0.285 -4.852 1.00 0.00 C ATOM 556 O CYS A 39 7.405 0.599 -5.270 1.00 0.00 O ATOM 557 CB CYS A 39 4.358 0.168 -3.923 1.00 0.00 C ATOM 558 SG CYS A 39 2.580 -0.217 -4.068 1.00 0.00 S ATOM 0 H CYS A 39 4.190 -2.085 -4.988 1.00 0.00 H new ATOM 0 HA CYS A 39 5.020 0.519 -5.930 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.763 -0.342 -3.049 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.479 1.238 -3.753 1.00 0.00 H new ATOM 563 N LYS A 40 7.080 -1.331 -4.143 1.00 0.00 N ATOM 564 CA LYS A 40 8.492 -1.534 -3.808 1.00 0.00 C ATOM 565 C LYS A 40 9.070 -0.325 -3.072 1.00 0.00 C ATOM 566 O LYS A 40 9.848 0.441 -3.638 1.00 0.00 O ATOM 567 CB LYS A 40 9.303 -1.812 -5.075 1.00 0.00 C ATOM 568 CG LYS A 40 10.100 -3.103 -5.018 1.00 0.00 C ATOM 569 CD LYS A 40 10.259 -3.712 -6.399 1.00 0.00 C ATOM 570 CE LYS A 40 9.843 -5.174 -6.413 1.00 0.00 C ATOM 571 NZ LYS A 40 11.011 -6.087 -6.297 1.00 0.00 N ATOM 0 H LYS A 40 6.459 -2.058 -3.786 1.00 0.00 H new ATOM 0 HA LYS A 40 8.556 -2.396 -3.144 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.626 -1.851 -5.928 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.986 -0.981 -5.248 1.00 0.00 H new ATOM 0 HG2 LYS A 40 11.083 -2.908 -4.588 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.600 -3.813 -4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.656 -3.154 -7.116 1.00 0.00 H new ATOM 0 HD3 LYS A 40 11.297 -3.625 -6.719 1.00 0.00 H new ATOM 0 HE2 LYS A 40 9.153 -5.362 -5.591 1.00 0.00 H new ATOM 0 HE3 LYS A 40 9.305 -5.389 -7.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.683 -7.074 -6.311 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 11.658 -5.926 -7.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 11.510 -5.900 -5.404 1.00 0.00 H new ATOM 585 N PRO A 41 8.694 -0.138 -1.796 1.00 0.00 N ATOM 586 CA PRO A 41 9.166 0.996 -0.991 1.00 0.00 C ATOM 587 C PRO A 41 10.686 1.005 -0.841 1.00 0.00 C ATOM 588 O PRO A 41 11.321 2.057 -0.940 1.00 0.00 O ATOM 589 CB PRO A 41 8.488 0.787 0.371 1.00 0.00 C ATOM 590 CG PRO A 41 8.069 -0.645 0.388 1.00 0.00 C ATOM 591 CD PRO A 41 7.783 -1.010 -1.038 1.00 0.00 C ATOM 0 HA PRO A 41 8.920 1.952 -1.454 1.00 0.00 H new ATOM 0 HB2 PRO A 41 9.174 1.006 1.189 1.00 0.00 H new ATOM 0 HB3 PRO A 41 7.630 1.449 0.489 1.00 0.00 H new ATOM 0 HG2 PRO A 41 8.855 -1.276 0.802 1.00 0.00 H new ATOM 0 HG3 PRO A 41 7.186 -0.786 1.011 1.00 0.00 H new ATOM 0 HD2 PRO A 41 7.981 -2.064 -1.231 1.00 0.00 H new ATOM 0 HD3 PRO A 41 6.741 -0.828 -1.299 1.00 0.00 H new