USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 235 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 13 LYS NZ :NH3+ 158:sc= 1.23 (180deg=0.642) USER MOD Single : A 14 GLN : amide:sc= -1.69! K(o=-1.7!,f=-0.88) USER MOD Single : A 20 SER OG : rot 62:sc= 1.25 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= 0.268 K(o=0.27,f=-2.6!) USER MOD Single : A 26 ASN : amide:sc= 2.34 K(o=2.3,f=-0.22) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 169:sc=-0.00566 (180deg=-0.106) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 86:sc= 0.365 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0645 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -175:sc= 1.32 (180deg=1.16) USER MOD ----------------------------------------------------------------- ATOM 43 N GLY A 5 -4.165 10.964 -6.417 1.00 1.67 N ATOM 44 CA GLY A 5 -5.362 10.195 -6.693 1.00 1.04 C ATOM 45 C GLY A 5 -5.403 8.909 -5.894 1.00 0.89 C ATOM 46 O GLY A 5 -5.920 7.895 -6.359 1.00 1.09 O ATOM 0 HA2 GLY A 5 -6.241 10.796 -6.460 1.00 1.04 H new ATOM 0 HA3 GLY A 5 -5.407 9.963 -7.757 1.00 1.04 H new ATOM 50 N LEU A 6 -4.848 8.954 -4.689 1.00 0.74 N ATOM 51 CA LEU A 6 -4.800 7.787 -3.815 1.00 0.69 C ATOM 52 C LEU A 6 -5.809 7.943 -2.684 1.00 0.65 C ATOM 53 O LEU A 6 -6.151 9.068 -2.308 1.00 0.72 O ATOM 54 CB LEU A 6 -3.372 7.581 -3.268 1.00 0.78 C ATOM 55 CG LEU A 6 -2.647 8.842 -2.774 1.00 0.76 C ATOM 56 CD1 LEU A 6 -3.151 9.283 -1.405 1.00 1.41 C ATOM 57 CD2 LEU A 6 -1.145 8.607 -2.744 1.00 1.40 C ATOM 0 H LEU A 6 -4.422 9.792 -4.292 1.00 0.74 H new ATOM 0 HA LEU A 6 -5.066 6.900 -4.389 1.00 0.69 H new ATOM 0 HB2 LEU A 6 -3.420 6.869 -2.445 1.00 0.78 H new ATOM 0 HB3 LEU A 6 -2.768 7.123 -4.051 1.00 0.78 H new ATOM 0 HG LEU A 6 -2.865 9.648 -3.475 1.00 0.76 H new ATOM 0 HD11 LEU A 6 -2.614 10.178 -1.090 1.00 1.41 H new ATOM 0 HD12 LEU A 6 -4.217 9.501 -1.463 1.00 1.41 H new ATOM 0 HD13 LEU A 6 -2.983 8.486 -0.681 1.00 1.41 H new ATOM 0 HD21 LEU A 6 -0.643 9.508 -2.392 1.00 1.40 H new ATOM 0 HD22 LEU A 6 -0.920 7.780 -2.071 1.00 1.40 H new ATOM 0 HD23 LEU A 6 -0.795 8.365 -3.747 1.00 1.40 H new ATOM 69 N PRO A 7 -6.331 6.824 -2.154 1.00 0.62 N ATOM 70 CA PRO A 7 -7.267 6.850 -1.027 1.00 0.67 C ATOM 71 C PRO A 7 -6.629 7.475 0.216 1.00 0.61 C ATOM 72 O PRO A 7 -5.409 7.407 0.396 1.00 0.53 O ATOM 73 CB PRO A 7 -7.593 5.368 -0.793 1.00 0.69 C ATOM 74 CG PRO A 7 -7.264 4.708 -2.089 1.00 0.70 C ATOM 75 CD PRO A 7 -6.071 5.450 -2.611 1.00 0.60 C ATOM 0 HA PRO A 7 -8.152 7.453 -1.232 1.00 0.67 H new ATOM 0 HB2 PRO A 7 -7.002 4.955 0.025 1.00 0.69 H new ATOM 0 HB3 PRO A 7 -8.642 5.228 -0.531 1.00 0.69 H new ATOM 0 HG2 PRO A 7 -7.040 3.651 -1.948 1.00 0.70 H new ATOM 0 HG3 PRO A 7 -8.101 4.766 -2.785 1.00 0.70 H new ATOM 0 HD2 PRO A 7 -5.138 5.057 -2.206 1.00 0.60 H new ATOM 0 HD3 PRO A 7 -5.998 5.390 -3.697 1.00 0.60 H new ATOM 83 N PRO A 8 -7.442 8.100 1.079 1.00 0.71 N ATOM 84 CA PRO A 8 -6.949 8.797 2.271 1.00 0.70 C ATOM 85 C PRO A 8 -6.146 7.884 3.202 1.00 0.60 C ATOM 86 O PRO A 8 -6.682 6.931 3.765 1.00 0.69 O ATOM 87 CB PRO A 8 -8.227 9.284 2.969 1.00 0.87 C ATOM 88 CG PRO A 8 -9.339 8.498 2.361 1.00 1.09 C ATOM 89 CD PRO A 8 -8.903 8.178 0.964 1.00 0.89 C ATOM 0 HA PRO A 8 -6.263 9.601 2.005 1.00 0.70 H new ATOM 0 HB2 PRO A 8 -8.173 9.119 4.045 1.00 0.87 H new ATOM 0 HB3 PRO A 8 -8.374 10.353 2.817 1.00 0.87 H new ATOM 0 HG2 PRO A 8 -9.529 7.587 2.929 1.00 1.09 H new ATOM 0 HG3 PRO A 8 -10.266 9.071 2.359 1.00 1.09 H new ATOM 0 HD2 PRO A 8 -9.330 7.238 0.614 1.00 0.89 H new ATOM 0 HD3 PRO A 8 -9.211 8.950 0.259 1.00 0.89 H new ATOM 97 N GLY A 9 -4.862 8.181 3.345 1.00 0.49 N ATOM 98 CA GLY A 9 -4.018 7.422 4.249 1.00 0.50 C ATOM 99 C GLY A 9 -3.134 6.419 3.527 1.00 0.37 C ATOM 100 O GLY A 9 -2.461 5.609 4.165 1.00 0.37 O ATOM 0 H GLY A 9 -4.388 8.936 2.850 1.00 0.49 H new ATOM 0 HA2 GLY A 9 -3.391 8.110 4.817 1.00 0.50 H new ATOM 0 HA3 GLY A 9 -4.645 6.895 4.968 1.00 0.50 H new ATOM 104 N TRP A 10 -3.145 6.464 2.201 1.00 0.39 N ATOM 105 CA TRP A 10 -2.304 5.578 1.399 1.00 0.32 C ATOM 106 C TRP A 10 -1.008 6.274 0.995 1.00 0.31 C ATOM 107 O TRP A 10 -1.033 7.313 0.331 1.00 0.47 O ATOM 108 CB TRP A 10 -3.052 5.115 0.143 1.00 0.35 C ATOM 109 CG TRP A 10 -4.169 4.151 0.417 1.00 0.38 C ATOM 110 CD1 TRP A 10 -5.141 4.256 1.370 1.00 0.43 C ATOM 111 CD2 TRP A 10 -4.433 2.938 -0.292 1.00 0.41 C ATOM 112 NE1 TRP A 10 -5.987 3.178 1.297 1.00 0.48 N ATOM 113 CE2 TRP A 10 -5.573 2.353 0.287 1.00 0.46 C ATOM 114 CE3 TRP A 10 -3.812 2.292 -1.361 1.00 0.44 C ATOM 115 CZ2 TRP A 10 -6.101 1.147 -0.170 1.00 0.53 C ATOM 116 CZ3 TRP A 10 -4.334 1.100 -1.816 1.00 0.51 C ATOM 117 CH2 TRP A 10 -5.470 0.535 -1.221 1.00 0.54 C ATOM 0 H TRP A 10 -3.725 7.103 1.657 1.00 0.39 H new ATOM 0 HA TRP A 10 -2.060 4.709 2.010 1.00 0.32 H new ATOM 0 HB2 TRP A 10 -3.457 5.988 -0.369 1.00 0.35 H new ATOM 0 HB3 TRP A 10 -2.341 4.647 -0.539 1.00 0.35 H new ATOM 0 HD1 TRP A 10 -5.231 5.068 2.077 1.00 0.43 H new ATOM 0 HE1 TRP A 10 -6.795 3.018 1.899 1.00 0.48 H new ATOM 0 HE3 TRP A 10 -2.935 2.719 -1.825 1.00 0.44 H new ATOM 0 HZ2 TRP A 10 -6.976 0.710 0.288 1.00 0.53 H new ATOM 0 HZ3 TRP A 10 -3.860 0.594 -2.644 1.00 0.51 H new ATOM 0 HH2 TRP A 10 -5.856 -0.401 -1.598 1.00 0.54 H new ATOM 128 N GLU A 11 0.122 5.707 1.402 1.00 0.36 N ATOM 129 CA GLU A 11 1.423 6.229 1.000 1.00 0.45 C ATOM 130 C GLU A 11 1.997 5.425 -0.154 1.00 0.41 C ATOM 131 O GLU A 11 1.762 4.219 -0.260 1.00 0.44 O ATOM 132 CB GLU A 11 2.436 6.191 2.146 1.00 0.64 C ATOM 133 CG GLU A 11 2.324 7.323 3.143 1.00 1.02 C ATOM 134 CD GLU A 11 3.501 7.328 4.096 1.00 1.43 C ATOM 135 OE1 GLU A 11 3.993 6.239 4.459 1.00 2.03 O ATOM 136 OE2 GLU A 11 3.935 8.434 4.490 1.00 1.89 O ATOM 0 H GLU A 11 0.164 4.888 2.008 1.00 0.36 H new ATOM 0 HA GLU A 11 1.255 7.263 0.699 1.00 0.45 H new ATOM 0 HB2 GLU A 11 2.323 5.247 2.679 1.00 0.64 H new ATOM 0 HB3 GLU A 11 3.440 6.199 1.722 1.00 0.64 H new ATOM 0 HG2 GLU A 11 2.277 8.275 2.614 1.00 1.02 H new ATOM 0 HG3 GLU A 11 1.396 7.225 3.707 1.00 1.02 H new ATOM 143 N GLU A 12 2.754 6.099 -1.007 1.00 0.51 N ATOM 144 CA GLU A 12 3.513 5.439 -2.051 1.00 0.58 C ATOM 145 C GLU A 12 4.891 5.094 -1.491 1.00 0.61 C ATOM 146 O GLU A 12 5.694 5.985 -1.198 1.00 0.86 O ATOM 147 CB GLU A 12 3.612 6.356 -3.282 1.00 0.88 C ATOM 148 CG GLU A 12 4.226 5.708 -4.518 1.00 1.63 C ATOM 149 CD GLU A 12 5.740 5.754 -4.534 1.00 1.89 C ATOM 150 OE1 GLU A 12 6.302 6.872 -4.588 1.00 1.68 O ATOM 151 OE2 GLU A 12 6.370 4.679 -4.504 1.00 2.58 O ATOM 0 H GLU A 12 2.857 7.114 -0.993 1.00 0.51 H new ATOM 0 HA GLU A 12 3.020 4.521 -2.370 1.00 0.58 H new ATOM 0 HB2 GLU A 12 2.613 6.710 -3.534 1.00 0.88 H new ATOM 0 HB3 GLU A 12 4.204 7.232 -3.017 1.00 0.88 H new ATOM 0 HG2 GLU A 12 3.901 4.669 -4.573 1.00 1.63 H new ATOM 0 HG3 GLU A 12 3.846 6.209 -5.408 1.00 1.63 H new ATOM 158 N LYS A 13 5.130 3.806 -1.288 1.00 0.49 N ATOM 159 CA LYS A 13 6.365 3.333 -0.680 1.00 0.65 C ATOM 160 C LYS A 13 6.900 2.133 -1.446 1.00 0.45 C ATOM 161 O LYS A 13 6.280 1.677 -2.397 1.00 0.48 O ATOM 162 CB LYS A 13 6.136 2.973 0.793 1.00 0.93 C ATOM 163 CG LYS A 13 5.983 4.187 1.703 1.00 0.89 C ATOM 164 CD LYS A 13 7.288 4.960 1.803 1.00 0.92 C ATOM 165 CE LYS A 13 7.107 6.308 2.497 1.00 1.52 C ATOM 166 NZ LYS A 13 6.679 6.183 3.915 1.00 1.84 N ATOM 0 H LYS A 13 4.477 3.063 -1.539 1.00 0.49 H new ATOM 0 HA LYS A 13 7.104 4.133 -0.725 1.00 0.65 H new ATOM 0 HB2 LYS A 13 5.241 2.355 0.872 1.00 0.93 H new ATOM 0 HB3 LYS A 13 6.972 2.369 1.145 1.00 0.93 H new ATOM 0 HG2 LYS A 13 5.199 4.839 1.317 1.00 0.89 H new ATOM 0 HG3 LYS A 13 5.670 3.865 2.696 1.00 0.89 H new ATOM 0 HD2 LYS A 13 8.019 4.366 2.351 1.00 0.92 H new ATOM 0 HD3 LYS A 13 7.692 5.119 0.803 1.00 0.92 H new ATOM 0 HE2 LYS A 13 8.046 6.860 2.455 1.00 1.52 H new ATOM 0 HE3 LYS A 13 6.368 6.894 1.951 1.00 1.52 H new ATOM 0 HZ1 LYS A 13 6.926 7.052 4.430 1.00 1.84 H new ATOM 0 HZ2 LYS A 13 5.650 6.037 3.955 1.00 1.84 H new ATOM 0 HZ3 LYS A 13 7.161 5.373 4.353 1.00 1.84 H new ATOM 180 N GLN A 14 8.043 1.618 -1.027 1.00 0.68 N ATOM 181 CA GLN A 14 8.687 0.530 -1.747 1.00 0.58 C ATOM 182 C GLN A 14 8.852 -0.698 -0.852 1.00 0.59 C ATOM 183 O GLN A 14 8.948 -0.574 0.373 1.00 0.72 O ATOM 184 CB GLN A 14 10.050 0.978 -2.288 1.00 0.64 C ATOM 185 CG GLN A 14 11.137 1.142 -1.229 1.00 0.82 C ATOM 186 CD GLN A 14 10.849 2.230 -0.209 1.00 1.24 C ATOM 187 OE1 GLN A 14 11.187 3.394 -0.407 1.00 2.06 O ATOM 188 NE2 GLN A 14 10.237 1.850 0.904 1.00 1.35 N ATOM 0 H GLN A 14 8.543 1.933 -0.196 1.00 0.68 H new ATOM 0 HA GLN A 14 8.048 0.257 -2.586 1.00 0.58 H new ATOM 0 HB2 GLN A 14 10.389 0.251 -3.026 1.00 0.64 H new ATOM 0 HB3 GLN A 14 9.924 1.927 -2.809 1.00 0.64 H new ATOM 0 HG2 GLN A 14 11.266 0.194 -0.707 1.00 0.82 H new ATOM 0 HG3 GLN A 14 12.082 1.364 -1.725 1.00 0.82 H new ATOM 0 HE21 GLN A 14 9.972 0.874 1.032 1.00 1.35 H new ATOM 0 HE22 GLN A 14 10.032 2.534 1.632 1.00 1.35 H new ATOM 197 N ASP A 15 8.863 -1.879 -1.466 1.00 0.56 N ATOM 198 CA ASP A 15 9.049 -3.130 -0.728 1.00 0.66 C ATOM 199 C ASP A 15 10.524 -3.518 -0.717 1.00 0.63 C ATOM 200 O ASP A 15 11.380 -2.738 -1.134 1.00 0.58 O ATOM 201 CB ASP A 15 8.193 -4.257 -1.335 1.00 0.80 C ATOM 202 CG ASP A 15 8.734 -4.825 -2.636 1.00 1.66 C ATOM 203 OD1 ASP A 15 9.478 -4.103 -3.335 1.00 2.04 O ATOM 204 OD2 ASP A 15 8.413 -5.977 -2.976 1.00 2.19 O ATOM 0 H ASP A 15 8.746 -1.998 -2.472 1.00 0.56 H new ATOM 0 HA ASP A 15 8.721 -2.978 0.300 1.00 0.66 H new ATOM 0 HB2 ASP A 15 8.108 -5.064 -0.608 1.00 0.80 H new ATOM 0 HB3 ASP A 15 7.186 -3.878 -1.509 1.00 0.80 H new ATOM 209 N ASP A 16 10.813 -4.720 -0.236 1.00 0.77 N ATOM 210 CA ASP A 16 12.184 -5.220 -0.156 1.00 0.79 C ATOM 211 C ASP A 16 12.846 -5.270 -1.531 1.00 0.73 C ATOM 212 O ASP A 16 14.065 -5.165 -1.647 1.00 0.76 O ATOM 213 CB ASP A 16 12.206 -6.619 0.469 1.00 0.98 C ATOM 214 CG ASP A 16 11.724 -6.631 1.908 1.00 1.49 C ATOM 215 OD1 ASP A 16 10.540 -6.320 2.151 1.00 2.30 O ATOM 216 OD2 ASP A 16 12.526 -6.978 2.802 1.00 1.63 O ATOM 0 H ASP A 16 10.110 -5.374 0.108 1.00 0.77 H new ATOM 0 HA ASP A 16 12.746 -4.528 0.471 1.00 0.79 H new ATOM 0 HB2 ASP A 16 11.580 -7.286 -0.124 1.00 0.98 H new ATOM 0 HB3 ASP A 16 13.221 -7.014 0.428 1.00 0.98 H new ATOM 221 N ARG A 17 12.033 -5.415 -2.569 1.00 0.78 N ATOM 222 CA ARG A 17 12.530 -5.544 -3.933 1.00 0.81 C ATOM 223 C ARG A 17 12.687 -4.174 -4.583 1.00 0.72 C ATOM 224 O ARG A 17 13.306 -4.041 -5.639 1.00 0.95 O ATOM 225 CB ARG A 17 11.568 -6.405 -4.757 1.00 0.98 C ATOM 226 CG ARG A 17 11.431 -7.830 -4.247 1.00 1.17 C ATOM 227 CD ARG A 17 10.290 -8.557 -4.941 1.00 1.56 C ATOM 228 NE ARG A 17 8.994 -7.926 -4.662 1.00 2.25 N ATOM 229 CZ ARG A 17 7.845 -8.293 -5.225 1.00 3.15 C ATOM 230 NH1 ARG A 17 7.816 -9.269 -6.127 1.00 3.66 N ATOM 231 NH2 ARG A 17 6.723 -7.663 -4.885 1.00 3.93 N ATOM 0 H ARG A 17 11.016 -5.446 -2.491 1.00 0.78 H new ATOM 0 HA ARG A 17 13.508 -6.024 -3.901 1.00 0.81 H new ATOM 0 HB2 ARG A 17 10.585 -5.934 -4.760 1.00 0.98 H new ATOM 0 HB3 ARG A 17 11.912 -6.430 -5.791 1.00 0.98 H new ATOM 0 HG2 ARG A 17 12.363 -8.369 -4.413 1.00 1.17 H new ATOM 0 HG3 ARG A 17 11.257 -7.818 -3.171 1.00 1.17 H new ATOM 0 HD2 ARG A 17 10.466 -8.567 -6.017 1.00 1.56 H new ATOM 0 HD3 ARG A 17 10.267 -9.596 -4.612 1.00 1.56 H new ATOM 0 HE ARG A 17 8.973 -7.156 -3.993 1.00 2.25 H new ATOM 0 HH11 ARG A 17 8.679 -9.743 -6.393 1.00 3.66 H new ATOM 0 HH12 ARG A 17 6.931 -9.543 -6.553 1.00 3.66 H new ATOM 0 HH21 ARG A 17 6.750 -6.908 -4.200 1.00 3.93 H new ATOM 0 HH22 ARG A 17 5.836 -7.935 -5.310 1.00 3.93 H new ATOM 245 N GLY A 18 12.115 -3.162 -3.952 1.00 0.61 N ATOM 246 CA GLY A 18 12.176 -1.823 -4.493 1.00 0.64 C ATOM 247 C GLY A 18 10.977 -1.514 -5.365 1.00 0.56 C ATOM 248 O GLY A 18 11.000 -0.569 -6.157 1.00 0.71 O ATOM 0 H GLY A 18 11.608 -3.245 -3.071 1.00 0.61 H new ATOM 0 HA2 GLY A 18 12.227 -1.103 -3.676 1.00 0.64 H new ATOM 0 HA3 GLY A 18 13.089 -1.708 -5.077 1.00 0.64 H new ATOM 252 N ARG A 19 9.931 -2.322 -5.229 1.00 0.48 N ATOM 253 CA ARG A 19 8.709 -2.125 -5.991 1.00 0.54 C ATOM 254 C ARG A 19 7.845 -1.074 -5.325 1.00 0.42 C ATOM 255 O ARG A 19 7.682 -1.080 -4.105 1.00 0.41 O ATOM 256 CB ARG A 19 7.914 -3.425 -6.093 1.00 0.66 C ATOM 257 CG ARG A 19 8.612 -4.530 -6.870 1.00 1.13 C ATOM 258 CD ARG A 19 8.811 -4.157 -8.334 1.00 1.58 C ATOM 259 NE ARG A 19 7.544 -3.949 -9.037 1.00 2.04 N ATOM 260 CZ ARG A 19 7.444 -3.803 -10.356 1.00 2.91 C ATOM 261 NH1 ARG A 19 8.535 -3.792 -11.108 1.00 3.52 N ATOM 262 NH2 ARG A 19 6.252 -3.654 -10.922 1.00 3.49 N ATOM 0 H ARG A 19 9.908 -3.121 -4.595 1.00 0.48 H new ATOM 0 HA ARG A 19 8.988 -1.798 -6.993 1.00 0.54 H new ATOM 0 HB2 ARG A 19 7.699 -3.785 -5.087 1.00 0.66 H new ATOM 0 HB3 ARG A 19 6.956 -3.214 -6.567 1.00 0.66 H new ATOM 0 HG2 ARG A 19 9.580 -4.739 -6.414 1.00 1.13 H new ATOM 0 HG3 ARG A 19 8.025 -5.446 -6.805 1.00 1.13 H new ATOM 0 HD2 ARG A 19 9.410 -3.249 -8.396 1.00 1.58 H new ATOM 0 HD3 ARG A 19 9.374 -4.945 -8.833 1.00 1.58 H new ATOM 0 HE ARG A 19 6.688 -3.914 -8.484 1.00 2.04 H new ATOM 0 HH11 ARG A 19 9.453 -3.896 -10.676 1.00 3.52 H new ATOM 0 HH12 ARG A 19 8.457 -3.680 -12.119 1.00 3.52 H new ATOM 0 HH21 ARG A 19 5.410 -3.651 -10.346 1.00 3.49 H new ATOM 0 HH22 ARG A 19 6.178 -3.542 -11.933 1.00 3.49 H new ATOM 276 N SER A 20 7.304 -0.175 -6.125 1.00 0.41 N ATOM 277 CA SER A 20 6.393 0.831 -5.619 1.00 0.40 C ATOM 278 C SER A 20 5.037 0.208 -5.314 1.00 0.44 C ATOM 279 O SER A 20 4.323 -0.253 -6.212 1.00 0.58 O ATOM 280 CB SER A 20 6.239 1.982 -6.622 1.00 0.56 C ATOM 281 OG SER A 20 5.278 2.924 -6.178 1.00 1.26 O ATOM 0 H SER A 20 7.480 -0.122 -7.128 1.00 0.41 H new ATOM 0 HA SER A 20 6.809 1.237 -4.697 1.00 0.40 H new ATOM 0 HB2 SER A 20 7.200 2.477 -6.761 1.00 0.56 H new ATOM 0 HB3 SER A 20 5.941 1.585 -7.592 1.00 0.56 H new ATOM 0 HG SER A 20 5.576 3.322 -5.333 1.00 1.26 H new ATOM 287 N TYR A 21 4.706 0.167 -4.038 1.00 0.41 N ATOM 288 CA TYR A 21 3.412 -0.297 -3.598 1.00 0.55 C ATOM 289 C TYR A 21 2.748 0.798 -2.781 1.00 0.48 C ATOM 290 O TYR A 21 3.320 1.874 -2.588 1.00 0.47 O ATOM 291 CB TYR A 21 3.533 -1.599 -2.781 1.00 0.67 C ATOM 292 CG TYR A 21 4.202 -1.464 -1.419 1.00 0.83 C ATOM 293 CD1 TYR A 21 3.616 -0.717 -0.414 1.00 0.97 C ATOM 294 CD2 TYR A 21 5.426 -2.071 -1.145 1.00 1.35 C ATOM 295 CE1 TYR A 21 4.221 -0.582 0.819 1.00 1.33 C ATOM 296 CE2 TYR A 21 6.032 -1.941 0.088 1.00 1.71 C ATOM 297 CZ TYR A 21 5.425 -1.240 1.066 1.00 1.62 C ATOM 298 OH TYR A 21 6.007 -1.070 2.298 1.00 2.07 O ATOM 0 H TYR A 21 5.327 0.454 -3.282 1.00 0.41 H new ATOM 0 HA TYR A 21 2.798 -0.523 -4.469 1.00 0.55 H new ATOM 0 HB2 TYR A 21 2.534 -2.009 -2.635 1.00 0.67 H new ATOM 0 HB3 TYR A 21 4.093 -2.325 -3.370 1.00 0.67 H new ATOM 0 HD1 TYR A 21 2.669 -0.231 -0.597 1.00 0.97 H new ATOM 0 HD2 TYR A 21 5.910 -2.655 -1.913 1.00 1.35 H new ATOM 0 HE1 TYR A 21 3.766 0.028 1.586 1.00 1.33 H new ATOM 0 HE2 TYR A 21 6.992 -2.401 0.269 1.00 1.71 H new ATOM 0 HH TYR A 21 6.841 -1.584 2.340 1.00 2.07 H new ATOM 308 N TYR A 22 1.554 0.531 -2.286 1.00 0.50 N ATOM 309 CA TYR A 22 0.862 1.500 -1.457 1.00 0.47 C ATOM 310 C TYR A 22 0.492 0.894 -0.110 1.00 0.45 C ATOM 311 O TYR A 22 0.018 -0.243 -0.024 1.00 0.53 O ATOM 312 CB TYR A 22 -0.381 2.046 -2.165 1.00 0.56 C ATOM 313 CG TYR A 22 -0.077 3.112 -3.199 1.00 0.66 C ATOM 314 CD1 TYR A 22 0.709 2.823 -4.302 1.00 0.89 C ATOM 315 CD2 TYR A 22 -0.583 4.400 -3.074 1.00 0.76 C ATOM 316 CE1 TYR A 22 0.985 3.785 -5.252 1.00 1.04 C ATOM 317 CE2 TYR A 22 -0.311 5.369 -4.017 1.00 0.92 C ATOM 318 CZ TYR A 22 0.488 5.073 -5.088 1.00 0.99 C ATOM 319 OH TYR A 22 0.748 6.025 -6.047 1.00 1.19 O ATOM 0 H TYR A 22 1.047 -0.340 -2.441 1.00 0.50 H new ATOM 0 HA TYR A 22 1.542 2.334 -1.282 1.00 0.47 H new ATOM 0 HB2 TYR A 22 -0.903 1.221 -2.650 1.00 0.56 H new ATOM 0 HB3 TYR A 22 -1.060 2.459 -1.419 1.00 0.56 H new ATOM 0 HD1 TYR A 22 1.113 1.828 -4.421 1.00 0.89 H new ATOM 0 HD2 TYR A 22 -1.200 4.647 -2.223 1.00 0.76 H new ATOM 0 HE1 TYR A 22 1.583 3.539 -6.117 1.00 1.04 H new ATOM 0 HE2 TYR A 22 -0.728 6.360 -3.910 1.00 0.92 H new ATOM 0 HH TYR A 22 0.331 6.873 -5.787 1.00 1.19 H new ATOM 329 N VAL A 23 0.726 1.660 0.944 1.00 0.45 N ATOM 330 CA VAL A 23 0.440 1.206 2.293 1.00 0.45 C ATOM 331 C VAL A 23 -0.709 2.001 2.905 1.00 0.33 C ATOM 332 O VAL A 23 -0.679 3.236 2.946 1.00 0.40 O ATOM 333 CB VAL A 23 1.690 1.285 3.206 1.00 0.54 C ATOM 334 CG1 VAL A 23 2.332 2.662 3.148 1.00 0.94 C ATOM 335 CG2 VAL A 23 1.334 0.914 4.642 1.00 0.95 C ATOM 0 H VAL A 23 1.114 2.602 0.889 1.00 0.45 H new ATOM 0 HA VAL A 23 0.144 0.159 2.221 1.00 0.45 H new ATOM 0 HB VAL A 23 2.418 0.564 2.835 1.00 0.54 H new ATOM 0 HG11 VAL A 23 3.206 2.684 3.799 1.00 0.94 H new ATOM 0 HG12 VAL A 23 2.637 2.878 2.124 1.00 0.94 H new ATOM 0 HG13 VAL A 23 1.614 3.412 3.479 1.00 0.94 H new ATOM 0 HG21 VAL A 23 2.226 0.976 5.266 1.00 0.95 H new ATOM 0 HG22 VAL A 23 0.579 1.603 5.019 1.00 0.95 H new ATOM 0 HG23 VAL A 23 0.943 -0.103 4.669 1.00 0.95 H new ATOM 345 N ASP A 24 -1.724 1.278 3.357 1.00 0.30 N ATOM 346 CA ASP A 24 -2.868 1.869 4.037 1.00 0.29 C ATOM 347 C ASP A 24 -2.539 2.084 5.507 1.00 0.34 C ATOM 348 O ASP A 24 -2.317 1.127 6.250 1.00 0.42 O ATOM 349 CB ASP A 24 -4.095 0.962 3.905 1.00 0.40 C ATOM 350 CG ASP A 24 -5.240 1.391 4.801 1.00 1.11 C ATOM 351 OD1 ASP A 24 -6.009 2.285 4.404 1.00 1.35 O ATOM 352 OD2 ASP A 24 -5.374 0.848 5.911 1.00 1.75 O ATOM 0 H ASP A 24 -1.778 0.264 3.262 1.00 0.30 H new ATOM 0 HA ASP A 24 -3.093 2.830 3.574 1.00 0.29 H new ATOM 0 HB2 ASP A 24 -4.431 0.961 2.868 1.00 0.40 H new ATOM 0 HB3 ASP A 24 -3.812 -0.062 4.149 1.00 0.40 H new ATOM 357 N HIS A 25 -2.472 3.340 5.919 1.00 0.40 N ATOM 358 CA HIS A 25 -2.149 3.674 7.305 1.00 0.52 C ATOM 359 C HIS A 25 -3.371 3.603 8.213 1.00 0.67 C ATOM 360 O HIS A 25 -3.246 3.697 9.436 1.00 0.83 O ATOM 361 CB HIS A 25 -1.499 5.054 7.389 1.00 0.60 C ATOM 362 CG HIS A 25 -0.107 5.085 6.839 1.00 0.66 C ATOM 363 ND1 HIS A 25 1.013 5.011 7.634 1.00 0.79 N ATOM 364 CD2 HIS A 25 0.346 5.173 5.566 1.00 0.86 C ATOM 365 CE1 HIS A 25 2.092 5.049 6.877 1.00 0.91 C ATOM 366 NE2 HIS A 25 1.720 5.147 5.619 1.00 0.98 N ATOM 0 H HIS A 25 -2.636 4.147 5.317 1.00 0.40 H new ATOM 0 HA HIS A 25 -1.439 2.927 7.659 1.00 0.52 H new ATOM 0 HB2 HIS A 25 -2.114 5.772 6.845 1.00 0.60 H new ATOM 0 HB3 HIS A 25 -1.479 5.376 8.430 1.00 0.60 H new ATOM 0 HD2 HIS A 25 -0.259 5.249 4.675 1.00 0.86 H new ATOM 0 HE1 HIS A 25 3.111 5.007 7.231 1.00 0.91 H new ATOM 0 HE2 HIS A 25 2.347 5.196 4.816 1.00 0.98 H new ATOM 375 N ASN A 26 -4.545 3.424 7.617 1.00 0.72 N ATOM 376 CA ASN A 26 -5.795 3.378 8.377 1.00 0.94 C ATOM 377 C ASN A 26 -5.892 2.079 9.172 1.00 1.11 C ATOM 378 O ASN A 26 -6.253 2.080 10.352 1.00 1.40 O ATOM 379 CB ASN A 26 -7.015 3.492 7.449 1.00 1.08 C ATOM 380 CG ASN A 26 -7.039 4.768 6.623 1.00 1.05 C ATOM 381 OD1 ASN A 26 -7.494 5.809 7.090 1.00 1.39 O ATOM 382 ND2 ASN A 26 -6.592 4.683 5.381 1.00 0.93 N ATOM 0 H ASN A 26 -4.660 3.308 6.610 1.00 0.72 H new ATOM 0 HA ASN A 26 -5.791 4.226 9.062 1.00 0.94 H new ATOM 0 HB2 ASN A 26 -7.030 2.634 6.776 1.00 1.08 H new ATOM 0 HB3 ASN A 26 -7.923 3.442 8.050 1.00 1.08 H new ATOM 0 HD21 ASN A 26 -6.618 5.501 4.773 1.00 0.93 H new ATOM 0 HD22 ASN A 26 -6.222 3.799 5.032 1.00 0.93 H new ATOM 389 N SER A 27 -5.579 0.973 8.515 1.00 1.02 N ATOM 390 CA SER A 27 -5.642 -0.338 9.139 1.00 1.25 C ATOM 391 C SER A 27 -4.249 -0.951 9.257 1.00 1.10 C ATOM 392 O SER A 27 -4.071 -1.987 9.897 1.00 1.39 O ATOM 393 CB SER A 27 -6.546 -1.248 8.309 1.00 1.43 C ATOM 394 OG SER A 27 -7.781 -0.608 8.028 1.00 2.01 O ATOM 0 H SER A 27 -5.276 0.959 7.541 1.00 1.02 H new ATOM 0 HA SER A 27 -6.051 -0.231 10.144 1.00 1.25 H new ATOM 0 HB2 SER A 27 -6.047 -1.512 7.376 1.00 1.43 H new ATOM 0 HB3 SER A 27 -6.727 -2.178 8.848 1.00 1.43 H new ATOM 0 HG SER A 27 -8.345 -1.206 7.494 1.00 2.01 H new ATOM 400 N LYS A 28 -3.272 -0.282 8.640 1.00 0.85 N ATOM 401 CA LYS A 28 -1.887 -0.760 8.578 1.00 1.07 C ATOM 402 C LYS A 28 -1.794 -2.002 7.696 1.00 1.05 C ATOM 403 O LYS A 28 -1.716 -3.130 8.183 1.00 1.55 O ATOM 404 CB LYS A 28 -1.321 -1.055 9.975 1.00 1.57 C ATOM 405 CG LYS A 28 -1.214 0.169 10.869 1.00 1.79 C ATOM 406 CD LYS A 28 -0.818 -0.207 12.288 1.00 2.06 C ATOM 407 CE LYS A 28 0.596 -0.765 12.365 1.00 2.71 C ATOM 408 NZ LYS A 28 1.625 0.257 12.026 1.00 3.25 N ATOM 0 H LYS A 28 -3.419 0.610 8.167 1.00 0.85 H new ATOM 0 HA LYS A 28 -1.284 0.036 8.140 1.00 1.07 H new ATOM 0 HB2 LYS A 28 -1.955 -1.795 10.464 1.00 1.57 H new ATOM 0 HB3 LYS A 28 -0.333 -1.502 9.868 1.00 1.57 H new ATOM 0 HG2 LYS A 28 -0.478 0.859 10.456 1.00 1.79 H new ATOM 0 HG3 LYS A 28 -2.169 0.694 10.884 1.00 1.79 H new ATOM 0 HD2 LYS A 28 -0.895 0.671 12.929 1.00 2.06 H new ATOM 0 HD3 LYS A 28 -1.519 -0.946 12.675 1.00 2.06 H new ATOM 0 HE2 LYS A 28 0.781 -1.144 13.370 1.00 2.71 H new ATOM 0 HE3 LYS A 28 0.688 -1.611 11.683 1.00 2.71 H new ATOM 0 HZ1 LYS A 28 2.569 -0.106 12.269 1.00 3.25 H new ATOM 0 HZ2 LYS A 28 1.586 0.465 11.008 1.00 3.25 H new ATOM 0 HZ3 LYS A 28 1.440 1.128 12.564 1.00 3.25 H new ATOM 422 N THR A 29 -1.841 -1.786 6.394 1.00 0.69 N ATOM 423 CA THR A 29 -1.804 -2.879 5.437 1.00 0.85 C ATOM 424 C THR A 29 -0.942 -2.520 4.233 1.00 0.74 C ATOM 425 O THR A 29 -1.091 -1.442 3.655 1.00 0.80 O ATOM 426 CB THR A 29 -3.221 -3.220 4.946 1.00 1.08 C ATOM 427 OG1 THR A 29 -4.120 -3.265 6.059 1.00 1.48 O ATOM 428 CG2 THR A 29 -3.233 -4.559 4.224 1.00 1.84 C ATOM 0 H THR A 29 -1.905 -0.859 5.973 1.00 0.69 H new ATOM 0 HA THR A 29 -1.375 -3.742 5.945 1.00 0.85 H new ATOM 0 HB THR A 29 -3.541 -2.446 4.248 1.00 1.08 H new ATOM 0 HG1 THR A 29 -5.022 -3.481 5.742 1.00 1.48 H new ATOM 0 HG21 THR A 29 -4.245 -4.781 3.885 1.00 1.84 H new ATOM 0 HG22 THR A 29 -2.564 -4.515 3.365 1.00 1.84 H new ATOM 0 HG23 THR A 29 -2.899 -5.342 4.904 1.00 1.84 H new ATOM 436 N THR A 30 -0.034 -3.411 3.872 1.00 0.79 N ATOM 437 CA THR A 30 0.766 -3.236 2.674 1.00 0.73 C ATOM 438 C THR A 30 0.110 -3.966 1.502 1.00 0.71 C ATOM 439 O THR A 30 -0.277 -5.135 1.620 1.00 0.82 O ATOM 440 CB THR A 30 2.212 -3.754 2.890 1.00 0.85 C ATOM 441 OG1 THR A 30 2.980 -3.632 1.686 1.00 1.73 O ATOM 442 CG2 THR A 30 2.214 -5.205 3.348 1.00 1.50 C ATOM 0 H THR A 30 0.167 -4.264 4.393 1.00 0.79 H new ATOM 0 HA THR A 30 0.821 -2.171 2.448 1.00 0.73 H new ATOM 0 HB THR A 30 2.665 -3.140 3.668 1.00 0.85 H new ATOM 0 HG1 THR A 30 3.371 -2.735 1.637 1.00 1.73 H new ATOM 0 HG21 THR A 30 3.241 -5.540 3.491 1.00 1.50 H new ATOM 0 HG22 THR A 30 1.670 -5.290 4.289 1.00 1.50 H new ATOM 0 HG23 THR A 30 1.732 -5.826 2.593 1.00 1.50 H new ATOM 450 N THR A 31 -0.054 -3.271 0.386 1.00 0.74 N ATOM 451 CA THR A 31 -0.623 -3.877 -0.804 1.00 0.82 C ATOM 452 C THR A 31 0.110 -3.353 -2.033 1.00 0.73 C ATOM 453 O THR A 31 0.902 -2.419 -1.926 1.00 1.05 O ATOM 454 CB THR A 31 -2.143 -3.589 -0.915 1.00 1.11 C ATOM 455 OG1 THR A 31 -2.724 -4.321 -2.006 1.00 1.61 O ATOM 456 CG2 THR A 31 -2.413 -2.104 -1.118 1.00 1.12 C ATOM 0 H THR A 31 0.199 -2.288 0.282 1.00 0.74 H new ATOM 0 HA THR A 31 -0.501 -4.958 -0.738 1.00 0.82 H new ATOM 0 HB THR A 31 -2.598 -3.909 0.023 1.00 1.11 H new ATOM 0 HG1 THR A 31 -3.683 -4.126 -2.057 1.00 1.61 H new ATOM 0 HG21 THR A 31 -3.487 -1.936 -1.192 1.00 1.12 H new ATOM 0 HG22 THR A 31 -2.016 -1.543 -0.272 1.00 1.12 H new ATOM 0 HG23 THR A 31 -1.929 -1.768 -2.035 1.00 1.12 H new ATOM 464 N TRP A 32 -0.140 -3.960 -3.182 1.00 0.62 N ATOM 465 CA TRP A 32 0.472 -3.532 -4.431 1.00 0.61 C ATOM 466 C TRP A 32 0.034 -2.114 -4.795 1.00 1.02 C ATOM 467 O TRP A 32 -0.751 -1.493 -4.076 1.00 1.78 O ATOM 468 CB TRP A 32 0.176 -4.520 -5.571 1.00 0.99 C ATOM 469 CG TRP A 32 -1.268 -4.906 -5.693 1.00 1.89 C ATOM 470 CD1 TRP A 32 -1.907 -5.885 -4.998 1.00 2.87 C ATOM 471 CD2 TRP A 32 -2.246 -4.328 -6.562 1.00 2.27 C ATOM 472 NE1 TRP A 32 -3.226 -5.953 -5.377 1.00 3.82 N ATOM 473 CE2 TRP A 32 -3.460 -4.999 -6.334 1.00 3.44 C ATOM 474 CE3 TRP A 32 -2.213 -3.307 -7.506 1.00 1.92 C ATOM 475 CZ2 TRP A 32 -4.632 -4.676 -7.016 1.00 4.10 C ATOM 476 CZ3 TRP A 32 -3.371 -2.980 -8.181 1.00 2.56 C ATOM 477 CH2 TRP A 32 -4.567 -3.662 -7.933 1.00 3.59 C ATOM 0 H TRP A 32 -0.768 -4.758 -3.276 1.00 0.62 H new ATOM 0 HA TRP A 32 1.552 -3.521 -4.285 1.00 0.61 H new ATOM 0 HB2 TRP A 32 0.503 -4.079 -6.513 1.00 0.99 H new ATOM 0 HB3 TRP A 32 0.769 -5.421 -5.418 1.00 0.99 H new ATOM 0 HD1 TRP A 32 -1.444 -6.518 -4.255 1.00 2.87 H new ATOM 0 HE1 TRP A 32 -3.917 -6.606 -5.007 1.00 3.82 H new ATOM 0 HE3 TRP A 32 -1.294 -2.778 -7.708 1.00 1.92 H new ATOM 0 HZ2 TRP A 32 -5.555 -5.205 -6.828 1.00 4.10 H new ATOM 0 HZ3 TRP A 32 -3.354 -2.185 -8.912 1.00 2.56 H new ATOM 0 HH2 TRP A 32 -5.458 -3.383 -8.476 1.00 3.59 H new ATOM 488 N SER A 33 0.556 -1.602 -5.903 1.00 1.25 N ATOM 489 CA SER A 33 0.338 -0.215 -6.303 1.00 1.81 C ATOM 490 C SER A 33 -1.154 0.125 -6.346 1.00 1.10 C ATOM 491 O SER A 33 -1.979 -0.754 -6.522 1.00 1.02 O ATOM 492 CB SER A 33 0.968 0.009 -7.677 1.00 2.86 C ATOM 493 OG SER A 33 0.533 -0.982 -8.598 1.00 3.49 O ATOM 0 H SER A 33 1.140 -2.133 -6.548 1.00 1.25 H new ATOM 0 HA SER A 33 0.803 0.440 -5.567 1.00 1.81 H new ATOM 0 HB2 SER A 33 0.701 0.999 -8.048 1.00 2.86 H new ATOM 0 HB3 SER A 33 2.054 -0.018 -7.593 1.00 2.86 H new ATOM 0 HG SER A 33 0.946 -0.820 -9.472 1.00 3.49 H new ATOM 499 N LYS A 34 -1.479 1.400 -6.157 1.00 1.61 N ATOM 500 CA LYS A 34 -2.864 1.847 -6.021 1.00 1.55 C ATOM 501 C LYS A 34 -3.793 1.192 -7.047 1.00 1.16 C ATOM 502 O LYS A 34 -3.383 0.910 -8.178 1.00 1.47 O ATOM 503 CB LYS A 34 -2.948 3.357 -6.197 1.00 2.47 C ATOM 504 CG LYS A 34 -2.789 3.804 -7.644 1.00 2.60 C ATOM 505 CD LYS A 34 -3.157 5.266 -7.816 1.00 3.29 C ATOM 506 CE LYS A 34 -4.650 5.486 -7.602 1.00 3.47 C ATOM 507 NZ LYS A 34 -5.468 5.028 -8.762 1.00 4.47 N ATOM 0 H LYS A 34 -0.793 2.152 -6.094 1.00 1.61 H new ATOM 0 HA LYS A 34 -3.189 1.554 -5.023 1.00 1.55 H new ATOM 0 HB2 LYS A 34 -3.909 3.707 -5.819 1.00 2.47 H new ATOM 0 HB3 LYS A 34 -2.176 3.830 -5.591 1.00 2.47 H new ATOM 0 HG2 LYS A 34 -1.759 3.647 -7.964 1.00 2.60 H new ATOM 0 HG3 LYS A 34 -3.420 3.190 -8.287 1.00 2.60 H new ATOM 0 HD2 LYS A 34 -2.592 5.872 -7.108 1.00 3.29 H new ATOM 0 HD3 LYS A 34 -2.877 5.599 -8.815 1.00 3.29 H new ATOM 0 HE2 LYS A 34 -4.967 4.954 -6.705 1.00 3.47 H new ATOM 0 HE3 LYS A 34 -4.836 6.546 -7.426 1.00 3.47 H new ATOM 0 HZ1 LYS A 34 -6.465 5.276 -8.603 1.00 4.47 H new ATOM 0 HZ2 LYS A 34 -5.130 5.491 -9.630 1.00 4.47 H new ATOM 0 HZ3 LYS A 34 -5.380 3.997 -8.863 1.00 4.47 H new ATOM 521 N PRO A 35 -5.058 0.952 -6.654 1.00 1.15 N ATOM 522 CA PRO A 35 -6.100 0.466 -7.553 1.00 1.50 C ATOM 523 C PRO A 35 -6.067 1.198 -8.890 1.00 1.61 C ATOM 524 O PRO A 35 -6.127 2.431 -8.935 1.00 1.62 O ATOM 525 CB PRO A 35 -7.408 0.779 -6.795 1.00 1.93 C ATOM 526 CG PRO A 35 -7.005 1.470 -5.527 1.00 1.86 C ATOM 527 CD PRO A 35 -5.568 1.117 -5.294 1.00 1.56 C ATOM 0 HA PRO A 35 -5.984 -0.591 -7.792 1.00 1.50 H new ATOM 0 HB2 PRO A 35 -8.061 1.414 -7.393 1.00 1.93 H new ATOM 0 HB3 PRO A 35 -7.961 -0.135 -6.581 1.00 1.93 H new ATOM 0 HG2 PRO A 35 -7.131 2.549 -5.615 1.00 1.86 H new ATOM 0 HG3 PRO A 35 -7.626 1.144 -4.692 1.00 1.86 H new ATOM 0 HD2 PRO A 35 -5.039 1.903 -4.755 1.00 1.56 H new ATOM 0 HD3 PRO A 35 -5.464 0.204 -4.708 1.00 1.56 H new