USER MOD reduce.3.24.130724 H: found=0, std=0, add=190, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 189 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 -5 GLN : amide:sc= -1.43 K(o=-1.4,f=-2.5!) USER MOD Single : A -6 LYS NZ :NH3+ 156:sc= -0.0302 (180deg=-0.316) USER MOD Single : A -7 MET CE :methyl 170:sc= -0.752 (180deg=-0.926) USER MOD Single : A -9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.396 X(o=-0.4,f=-0.13) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.605 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A -11 ASN : amide:sc= -0.702 K(o=-0.7,f=-1.5!) USER MOD Single : A -14 LYS NZ :NH3+ -111:sc= -0.0514 (180deg=-0.155) USER MOD Single : A -16 SER N :NH3+ -136:sc= 0.341 (180deg=0.0042) USER MOD Single : A -16 SER OG : rot 180:sc= 0.163 USER MOD ----------------------------------------------------------------- ATOM 34 N SER A -16 34.501 40.140 20.957 1.00 0.00 N ATOM 35 CA SER A -16 34.462 39.648 22.329 1.00 0.00 C ATOM 36 C SER A -16 34.133 38.158 22.364 1.00 0.00 C ATOM 37 O SER A -16 33.036 37.744 21.987 1.00 0.00 O ATOM 38 CB SER A -16 33.429 40.430 23.144 1.00 0.00 C ATOM 39 OG SER A -16 32.418 40.965 22.308 1.00 0.00 O ATOM 0 H1 SER A -16 35.330 40.756 20.832 1.00 0.00 H new ATOM 0 H2 SER A -16 34.566 39.335 20.301 1.00 0.00 H new ATOM 0 H3 SER A -16 33.635 40.680 20.757 1.00 0.00 H new ATOM 0 HA SER A -16 35.448 39.794 22.769 1.00 0.00 H new ATOM 0 HB2 SER A -16 32.979 39.775 23.890 1.00 0.00 H new ATOM 0 HB3 SER A -16 33.923 41.237 23.684 1.00 0.00 H new ATOM 0 HG SER A -16 31.770 41.458 22.853 1.00 0.00 H new ATOM 45 N VAL A -15 35.085 37.359 22.832 1.00 0.00 N ATOM 46 CA VAL A -15 34.891 35.917 22.917 1.00 0.00 C ATOM 47 C VAL A -15 34.426 35.520 24.309 1.00 0.00 C ATOM 48 O VAL A -15 33.795 34.480 24.491 1.00 0.00 O ATOM 49 CB VAL A -15 36.184 35.150 22.576 1.00 0.00 C ATOM 50 CG1 VAL A -15 35.919 33.654 22.524 1.00 0.00 C ATOM 51 CG2 VAL A -15 36.767 35.643 21.260 1.00 0.00 C ATOM 0 H VAL A -15 35.996 37.684 23.157 1.00 0.00 H new ATOM 0 HA VAL A -15 34.126 35.652 22.187 1.00 0.00 H new ATOM 0 HB VAL A -15 36.915 35.339 23.363 1.00 0.00 H new ATOM 0 HG11 VAL A -15 36.843 33.129 22.282 1.00 0.00 H new ATOM 0 HG12 VAL A -15 35.552 33.316 23.493 1.00 0.00 H new ATOM 0 HG13 VAL A -15 35.171 33.443 21.760 1.00 0.00 H new ATOM 0 HG21 VAL A -15 37.679 35.090 21.036 1.00 0.00 H new ATOM 0 HG22 VAL A -15 36.043 35.487 20.460 1.00 0.00 H new ATOM 0 HG23 VAL A -15 36.997 36.705 21.339 1.00 0.00 H new ATOM 61 N LYS A -14 34.713 36.371 25.285 1.00 0.00 N ATOM 62 CA LYS A -14 34.292 36.124 26.654 1.00 0.00 C ATOM 63 C LYS A -14 32.866 36.622 26.839 1.00 0.00 C ATOM 64 O LYS A -14 32.090 36.057 27.610 1.00 0.00 O ATOM 65 CB LYS A -14 35.231 36.819 27.642 1.00 0.00 C ATOM 66 CG LYS A -14 35.376 36.082 28.964 1.00 0.00 C ATOM 67 CD LYS A -14 34.931 36.943 30.135 1.00 0.00 C ATOM 68 CE LYS A -14 33.415 36.991 30.248 1.00 0.00 C ATOM 69 NZ LYS A -14 32.862 38.281 29.751 1.00 0.00 N ATOM 0 H LYS A -14 35.235 37.237 25.153 1.00 0.00 H new ATOM 0 HA LYS A -14 34.330 35.053 26.851 1.00 0.00 H new ATOM 0 HB2 LYS A -14 36.215 36.923 27.184 1.00 0.00 H new ATOM 0 HB3 LYS A -14 34.861 37.826 27.835 1.00 0.00 H new ATOM 0 HG2 LYS A -14 34.784 35.167 28.938 1.00 0.00 H new ATOM 0 HG3 LYS A -14 36.415 35.785 29.104 1.00 0.00 H new ATOM 0 HD2 LYS A -14 35.353 36.548 31.059 1.00 0.00 H new ATOM 0 HD3 LYS A -14 35.320 37.954 30.013 1.00 0.00 H new ATOM 0 HE2 LYS A -14 32.982 36.168 29.680 1.00 0.00 H new ATOM 0 HE3 LYS A -14 33.124 36.848 31.289 1.00 0.00 H new ATOM 0 HZ1 LYS A -14 32.482 38.827 30.551 1.00 0.00 H new ATOM 0 HZ2 LYS A -14 33.616 38.826 29.287 1.00 0.00 H new ATOM 0 HZ3 LYS A -14 32.101 38.092 29.068 1.00 0.00 H new ATOM 83 N GLU A -13 32.524 37.678 26.104 1.00 0.00 N ATOM 84 CA GLU A -13 31.193 38.249 26.158 1.00 0.00 C ATOM 85 C GLU A -13 30.243 37.434 25.296 1.00 0.00 C ATOM 86 O GLU A -13 29.071 37.258 25.631 1.00 0.00 O ATOM 87 CB GLU A -13 31.212 39.706 25.693 1.00 0.00 C ATOM 88 CG GLU A -13 30.268 40.607 26.472 1.00 0.00 C ATOM 89 CD GLU A -13 29.493 41.554 25.576 1.00 0.00 C ATOM 90 OE1 GLU A -13 30.110 42.492 25.029 1.00 0.00 O ATOM 91 OE2 GLU A -13 28.269 41.358 25.422 1.00 0.00 O ATOM 0 H GLU A -13 33.159 38.153 25.463 1.00 0.00 H new ATOM 0 HA GLU A -13 30.845 38.224 27.191 1.00 0.00 H new ATOM 0 HB2 GLU A -13 32.227 40.094 25.782 1.00 0.00 H new ATOM 0 HB3 GLU A -13 30.948 39.745 24.636 1.00 0.00 H new ATOM 0 HG2 GLU A -13 29.567 39.992 27.036 1.00 0.00 H new ATOM 0 HG3 GLU A -13 30.840 41.186 27.197 1.00 0.00 H new ATOM 98 N LEU A -12 30.765 36.932 24.185 1.00 0.00 N ATOM 99 CA LEU A -12 29.974 36.122 23.267 1.00 0.00 C ATOM 100 C LEU A -12 29.812 34.701 23.798 1.00 0.00 C ATOM 101 O LEU A -12 28.870 33.997 23.435 1.00 0.00 O ATOM 102 CB LEU A -12 30.623 36.092 21.883 1.00 0.00 C ATOM 103 CG LEU A -12 30.362 37.325 21.017 1.00 0.00 C ATOM 104 CD1 LEU A -12 31.246 37.305 19.779 1.00 0.00 C ATOM 105 CD2 LEU A -12 28.893 37.398 20.625 1.00 0.00 C ATOM 0 H LEU A -12 31.734 37.071 23.897 1.00 0.00 H new ATOM 0 HA LEU A -12 28.986 36.576 23.184 1.00 0.00 H new ATOM 0 HB2 LEU A -12 31.700 35.975 22.006 1.00 0.00 H new ATOM 0 HB3 LEU A -12 30.266 35.211 21.350 1.00 0.00 H new ATOM 0 HG LEU A -12 30.608 38.214 21.599 1.00 0.00 H new ATOM 0 HD11 LEU A -12 31.046 38.190 19.175 1.00 0.00 H new ATOM 0 HD12 LEU A -12 32.294 37.300 20.080 1.00 0.00 H new ATOM 0 HD13 LEU A -12 31.032 36.411 19.194 1.00 0.00 H new ATOM 0 HD21 LEU A -12 28.724 38.281 20.009 1.00 0.00 H new ATOM 0 HD22 LEU A -12 28.622 36.505 20.061 1.00 0.00 H new ATOM 0 HD23 LEU A -12 28.279 37.460 21.524 1.00 0.00 H new ATOM 117 N ASN A -11 30.736 34.281 24.657 1.00 0.00 N ATOM 118 CA ASN A -11 30.693 32.944 25.231 1.00 0.00 C ATOM 119 C ASN A -11 29.653 32.858 26.341 1.00 0.00 C ATOM 120 O ASN A -11 28.965 31.849 26.489 1.00 0.00 O ATOM 121 CB ASN A -11 32.069 32.545 25.768 1.00 0.00 C ATOM 122 CG ASN A -11 32.079 31.151 26.365 1.00 0.00 C ATOM 123 OD1 ASN A -11 31.097 30.415 26.268 1.00 0.00 O ATOM 124 ND2 ASN A -11 33.192 30.781 26.986 1.00 0.00 N ATOM 0 H ASN A -11 31.523 34.849 24.970 1.00 0.00 H new ATOM 0 HA ASN A -11 30.409 32.250 24.440 1.00 0.00 H new ATOM 0 HB2 ASN A -11 32.799 32.596 24.960 1.00 0.00 H new ATOM 0 HB3 ASN A -11 32.382 33.263 26.526 1.00 0.00 H new ATOM 0 HD21 ASN A -11 33.257 29.854 27.407 1.00 0.00 H new ATOM 0 HD22 ASN A -11 33.982 31.424 27.043 1.00 0.00 H new ATOM 131 N VAL A -10 29.548 33.926 27.115 1.00 0.00 N ATOM 132 CA VAL A -10 28.595 33.984 28.216 1.00 0.00 C ATOM 133 C VAL A -10 27.172 34.173 27.698 1.00 0.00 C ATOM 134 O VAL A -10 26.238 33.524 28.169 1.00 0.00 O ATOM 135 CB VAL A -10 28.937 35.123 29.199 1.00 0.00 C ATOM 136 CG1 VAL A -10 28.884 36.474 28.501 1.00 0.00 C ATOM 137 CG2 VAL A -10 28.001 35.096 30.400 1.00 0.00 C ATOM 0 H VAL A -10 30.112 34.768 27.002 1.00 0.00 H new ATOM 0 HA VAL A -10 28.661 33.033 28.745 1.00 0.00 H new ATOM 0 HB VAL A -10 29.955 34.969 29.558 1.00 0.00 H new ATOM 0 HG11 VAL A -10 29.129 37.262 29.214 1.00 0.00 H new ATOM 0 HG12 VAL A -10 29.604 36.489 27.682 1.00 0.00 H new ATOM 0 HG13 VAL A -10 27.882 36.640 28.106 1.00 0.00 H new ATOM 0 HG21 VAL A -10 28.259 35.907 31.081 1.00 0.00 H new ATOM 0 HG22 VAL A -10 26.972 35.219 30.062 1.00 0.00 H new ATOM 0 HG23 VAL A -10 28.101 34.142 30.918 1.00 0.00 H new ATOM 147 N LYS A -9 27.016 35.063 26.723 1.00 0.00 N ATOM 148 CA LYS A -9 25.709 35.334 26.139 1.00 0.00 C ATOM 149 C LYS A -9 25.187 34.116 25.385 1.00 0.00 C ATOM 150 O LYS A -9 23.977 33.917 25.265 1.00 0.00 O ATOM 151 CB LYS A -9 25.788 36.538 25.197 1.00 0.00 C ATOM 152 CG LYS A -9 24.561 37.434 25.250 1.00 0.00 C ATOM 153 CD LYS A -9 24.213 37.982 23.876 1.00 0.00 C ATOM 154 CE LYS A -9 24.754 39.390 23.684 1.00 0.00 C ATOM 155 NZ LYS A -9 23.897 40.195 22.770 1.00 0.00 N ATOM 0 H LYS A -9 27.779 35.608 26.321 1.00 0.00 H new ATOM 0 HA LYS A -9 25.016 35.561 26.949 1.00 0.00 H new ATOM 0 HB2 LYS A -9 26.669 37.128 25.448 1.00 0.00 H new ATOM 0 HB3 LYS A -9 25.923 36.182 24.176 1.00 0.00 H new ATOM 0 HG2 LYS A -9 23.715 36.871 25.644 1.00 0.00 H new ATOM 0 HG3 LYS A -9 24.742 38.260 25.938 1.00 0.00 H new ATOM 0 HD2 LYS A -9 24.622 37.326 23.107 1.00 0.00 H new ATOM 0 HD3 LYS A -9 23.130 37.987 23.748 1.00 0.00 H new ATOM 0 HE2 LYS A -9 24.821 39.888 24.651 1.00 0.00 H new ATOM 0 HE3 LYS A -9 25.766 39.338 23.281 1.00 0.00 H new ATOM 0 HZ1 LYS A -9 24.300 41.148 22.666 1.00 0.00 H new ATOM 0 HZ2 LYS A -9 23.853 39.734 21.839 1.00 0.00 H new ATOM 0 HZ3 LYS A -9 22.938 40.266 23.166 1.00 0.00 H new ATOM 169 N GLU A -8 26.107 33.302 24.874 1.00 0.00 N ATOM 170 CA GLU A -8 25.738 32.103 24.132 1.00 0.00 C ATOM 171 C GLU A -8 24.858 31.192 24.973 1.00 0.00 C ATOM 172 O GLU A -8 23.869 30.642 24.489 1.00 0.00 O ATOM 173 CB GLU A -8 26.990 31.350 23.678 1.00 0.00 C ATOM 174 CG GLU A -8 26.862 30.733 22.295 1.00 0.00 C ATOM 175 CD GLU A -8 28.109 30.925 21.454 1.00 0.00 C ATOM 176 OE1 GLU A -8 29.049 30.115 21.595 1.00 0.00 O ATOM 177 OE2 GLU A -8 28.145 31.884 20.654 1.00 0.00 O ATOM 0 H GLU A -8 27.112 33.452 24.961 1.00 0.00 H new ATOM 0 HA GLU A -8 25.172 32.412 23.253 1.00 0.00 H new ATOM 0 HB2 GLU A -8 27.838 32.035 23.684 1.00 0.00 H new ATOM 0 HB3 GLU A -8 27.211 30.563 24.399 1.00 0.00 H new ATOM 0 HG2 GLU A -8 26.655 29.667 22.394 1.00 0.00 H new ATOM 0 HG3 GLU A -8 26.009 31.176 21.781 1.00 0.00 H new ATOM 184 N MET A -7 25.226 31.046 26.235 1.00 0.00 N ATOM 185 CA MET A -7 24.478 30.207 27.166 1.00 0.00 C ATOM 186 C MET A -7 23.022 30.653 27.245 1.00 0.00 C ATOM 187 O MET A -7 22.104 29.826 27.242 1.00 0.00 O ATOM 188 CB MET A -7 25.114 30.257 28.557 1.00 0.00 C ATOM 189 CG MET A -7 26.462 29.560 28.635 1.00 0.00 C ATOM 190 SD MET A -7 27.131 29.529 30.310 1.00 0.00 S ATOM 191 CE MET A -7 27.988 31.101 30.363 1.00 0.00 C ATOM 0 H MET A -7 26.043 31.500 26.643 1.00 0.00 H new ATOM 0 HA MET A -7 24.508 29.181 26.798 1.00 0.00 H new ATOM 0 HB2 MET A -7 25.235 31.299 28.855 1.00 0.00 H new ATOM 0 HB3 MET A -7 24.435 29.797 29.275 1.00 0.00 H new ATOM 0 HG2 MET A -7 26.360 28.538 28.269 1.00 0.00 H new ATOM 0 HG3 MET A -7 27.167 30.066 27.975 1.00 0.00 H new ATOM 0 HE1 MET A -7 28.303 31.310 31.386 1.00 0.00 H new ATOM 0 HE2 MET A -7 28.864 31.060 29.715 1.00 0.00 H new ATOM 0 HE3 MET A -7 27.320 31.891 30.020 1.00 0.00 H new ATOM 201 N LYS A -6 22.817 31.967 27.306 1.00 0.00 N ATOM 202 CA LYS A -6 21.474 32.528 27.377 1.00 0.00 C ATOM 203 C LYS A -6 20.620 32.003 26.231 1.00 0.00 C ATOM 204 O LYS A -6 19.554 31.429 26.452 1.00 0.00 O ATOM 205 CB LYS A -6 21.530 34.057 27.331 1.00 0.00 C ATOM 206 CG LYS A -6 21.533 34.707 28.706 1.00 0.00 C ATOM 207 CD LYS A -6 22.896 34.596 29.373 1.00 0.00 C ATOM 208 CE LYS A -6 23.344 35.929 29.952 1.00 0.00 C ATOM 209 NZ LYS A -6 22.331 36.499 30.882 1.00 0.00 N ATOM 0 H LYS A -6 23.565 32.661 27.308 1.00 0.00 H new ATOM 0 HA LYS A -6 21.023 32.222 28.321 1.00 0.00 H new ATOM 0 HB2 LYS A -6 22.426 34.363 26.791 1.00 0.00 H new ATOM 0 HB3 LYS A -6 20.675 34.427 26.765 1.00 0.00 H new ATOM 0 HG2 LYS A -6 21.257 35.757 28.614 1.00 0.00 H new ATOM 0 HG3 LYS A -6 20.779 34.233 29.335 1.00 0.00 H new ATOM 0 HD2 LYS A -6 22.854 33.849 30.166 1.00 0.00 H new ATOM 0 HD3 LYS A -6 23.630 34.249 28.646 1.00 0.00 H new ATOM 0 HE2 LYS A -6 24.288 35.796 30.481 1.00 0.00 H new ATOM 0 HE3 LYS A -6 23.529 36.633 29.141 1.00 0.00 H new ATOM 0 HZ1 LYS A -6 22.797 37.150 31.546 1.00 0.00 H new ATOM 0 HZ2 LYS A -6 21.612 37.016 30.337 1.00 0.00 H new ATOM 0 HZ3 LYS A -6 21.876 35.730 31.413 1.00 0.00 H new ATOM 223 N GLN A -5 21.102 32.189 25.004 1.00 0.00 N ATOM 224 CA GLN A -5 20.384 31.716 23.832 1.00 0.00 C ATOM 225 C GLN A -5 20.713 30.256 23.532 1.00 0.00 C ATOM 226 O GLN A -5 20.455 29.764 22.433 1.00 0.00 O ATOM 227 CB GLN A -5 20.760 32.565 22.631 1.00 0.00 C ATOM 228 CG GLN A -5 20.110 33.939 22.621 1.00 0.00 C ATOM 229 CD GLN A -5 20.728 34.882 23.637 1.00 0.00 C ATOM 230 OE1 GLN A -5 20.161 35.121 24.702 1.00 0.00 O ATOM 231 NE2 GLN A -5 21.895 35.422 23.310 1.00 0.00 N ATOM 0 H GLN A -5 21.983 32.662 24.800 1.00 0.00 H new ATOM 0 HA GLN A -5 19.316 31.796 24.034 1.00 0.00 H new ATOM 0 HB2 GLN A -5 21.843 32.686 22.609 1.00 0.00 H new ATOM 0 HB3 GLN A -5 20.480 32.034 21.721 1.00 0.00 H new ATOM 0 HG2 GLN A -5 20.201 34.373 21.625 1.00 0.00 H new ATOM 0 HG3 GLN A -5 19.045 33.835 22.828 1.00 0.00 H new ATOM 0 HE21 GLN A -5 22.329 35.195 22.415 1.00 0.00 H new ATOM 0 HE22 GLN A -5 22.358 36.064 23.953 1.00 0.00 H new ATOM 240 N LEU A -4 21.267 29.569 24.518 1.00 0.00 N ATOM 241 CA LEU A -4 21.618 28.162 24.378 1.00 0.00 C ATOM 242 C LEU A -4 20.452 27.282 24.788 1.00 0.00 C ATOM 243 O LEU A -4 19.886 26.548 23.978 1.00 0.00 O ATOM 244 CB LEU A -4 22.848 27.824 25.225 1.00 0.00 C ATOM 245 CG LEU A -4 23.448 26.441 24.970 1.00 0.00 C ATOM 246 CD1 LEU A -4 24.962 26.482 25.112 1.00 0.00 C ATOM 247 CD2 LEU A -4 22.850 25.417 25.922 1.00 0.00 C ATOM 0 H LEU A -4 21.485 29.966 25.432 1.00 0.00 H new ATOM 0 HA LEU A -4 21.853 27.974 23.330 1.00 0.00 H new ATOM 0 HB2 LEU A -4 23.615 28.576 25.041 1.00 0.00 H new ATOM 0 HB3 LEU A -4 22.577 27.897 26.278 1.00 0.00 H new ATOM 0 HG LEU A -4 23.207 26.144 23.949 1.00 0.00 H new ATOM 0 HD11 LEU A -4 25.372 25.489 24.927 1.00 0.00 H new ATOM 0 HD12 LEU A -4 25.376 27.186 24.390 1.00 0.00 H new ATOM 0 HD13 LEU A -4 25.224 26.801 26.121 1.00 0.00 H new ATOM 0 HD21 LEU A -4 23.289 24.439 25.726 1.00 0.00 H new ATOM 0 HD22 LEU A -4 23.061 25.710 26.951 1.00 0.00 H new ATOM 0 HD23 LEU A -4 21.771 25.368 25.773 1.00 0.00 H new ATOM 706 N GLY A 29 9.373 0.105 0.326 1.00 0.00 N ATOM 707 CA GLY A 29 9.474 0.408 -1.090 1.00 0.00 C ATOM 708 C GLY A 29 10.715 -0.191 -1.723 1.00 0.00 C ATOM 709 O GLY A 29 10.631 -0.872 -2.745 1.00 0.00 O ATOM 0 HA2 GLY A 29 8.590 0.031 -1.603 1.00 0.00 H new ATOM 0 HA3 GLY A 29 9.485 1.489 -1.227 1.00 0.00 H new ATOM 713 N ILE A 30 11.869 0.063 -1.116 1.00 0.00 N ATOM 714 CA ILE A 30 13.133 -0.455 -1.627 1.00 0.00 C ATOM 715 C ILE A 30 13.155 -1.981 -1.594 1.00 0.00 C ATOM 716 O ILE A 30 13.831 -2.617 -2.402 1.00 0.00 O ATOM 717 CB ILE A 30 14.330 0.086 -0.819 1.00 0.00 C ATOM 718 CG1 ILE A 30 14.289 1.615 -0.767 1.00 0.00 C ATOM 719 CG2 ILE A 30 15.644 -0.395 -1.423 1.00 0.00 C ATOM 720 CD1 ILE A 30 14.472 2.271 -2.117 1.00 0.00 C ATOM 0 H ILE A 30 11.955 0.625 -0.269 1.00 0.00 H new ATOM 0 HA ILE A 30 13.221 -0.117 -2.659 1.00 0.00 H new ATOM 0 HB ILE A 30 14.262 -0.296 0.199 1.00 0.00 H new ATOM 0 HG12 ILE A 30 13.335 1.931 -0.345 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.068 1.968 -0.092 1.00 0.00 H new ATOM 0 HG21 ILE A 30 16.477 -0.003 -0.840 1.00 0.00 H new ATOM 0 HG22 ILE A 30 15.673 -1.485 -1.411 1.00 0.00 H new ATOM 0 HG23 ILE A 30 15.723 -0.041 -2.451 1.00 0.00 H new ATOM 0 HD11 ILE A 30 14.432 3.354 -2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.438 1.985 -2.532 1.00 0.00 H new ATOM 0 HD13 ILE A 30 13.678 1.947 -2.790 1.00 0.00 H new ATOM 732 N ASN A 31 12.411 -2.563 -0.657 1.00 0.00 N ATOM 733 CA ASN A 31 12.348 -4.015 -0.521 1.00 0.00 C ATOM 734 C ASN A 31 11.951 -4.673 -1.840 1.00 0.00 C ATOM 735 O ASN A 31 12.717 -5.447 -2.414 1.00 0.00 O ATOM 736 CB ASN A 31 11.355 -4.402 0.578 1.00 0.00 C ATOM 737 CG ASN A 31 11.955 -5.364 1.585 1.00 0.00 C ATOM 738 OD1 ASN A 31 11.347 -6.375 1.934 1.00 0.00 O ATOM 739 ND2 ASN A 31 13.156 -5.051 2.059 1.00 0.00 N ATOM 0 H ASN A 31 11.844 -2.051 0.019 1.00 0.00 H new ATOM 0 HA ASN A 31 13.341 -4.372 -0.246 1.00 0.00 H new ATOM 0 HB2 ASN A 31 11.019 -3.502 1.094 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.474 -4.857 0.125 1.00 0.00 H new ATOM 0 HD21 ASN A 31 13.610 -5.660 2.740 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.624 -4.202 1.742 1.00 0.00 H new ATOM 746 N SER A 32 10.750 -4.360 -2.314 1.00 0.00 N ATOM 747 CA SER A 32 10.252 -4.921 -3.564 1.00 0.00 C ATOM 748 C SER A 32 11.166 -4.550 -4.728 1.00 0.00 C ATOM 749 O SER A 32 11.351 -5.334 -5.659 1.00 0.00 O ATOM 750 CB SER A 32 8.831 -4.425 -3.840 1.00 0.00 C ATOM 751 OG SER A 32 7.972 -4.709 -2.748 1.00 0.00 O ATOM 0 H SER A 32 10.104 -3.721 -1.851 1.00 0.00 H new ATOM 0 HA SER A 32 10.238 -6.007 -3.466 1.00 0.00 H new ATOM 0 HB2 SER A 32 8.847 -3.351 -4.025 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.446 -4.899 -4.743 1.00 0.00 H new ATOM 0 HG SER A 32 7.070 -4.381 -2.947 1.00 0.00 H new ATOM 757 N PHE A 33 11.733 -3.350 -4.669 1.00 0.00 N ATOM 758 CA PHE A 33 12.627 -2.874 -5.718 1.00 0.00 C ATOM 759 C PHE A 33 13.883 -3.737 -5.798 1.00 0.00 C ATOM 760 O PHE A 33 14.262 -4.201 -6.875 1.00 0.00 O ATOM 761 CB PHE A 33 13.012 -1.416 -5.465 1.00 0.00 C ATOM 762 CG PHE A 33 12.146 -0.430 -6.197 1.00 0.00 C ATOM 763 CD1 PHE A 33 12.130 -0.398 -7.583 1.00 0.00 C ATOM 764 CD2 PHE A 33 11.349 0.464 -5.501 1.00 0.00 C ATOM 765 CE1 PHE A 33 11.335 0.508 -8.259 1.00 0.00 C ATOM 766 CE2 PHE A 33 10.552 1.372 -6.172 1.00 0.00 C ATOM 767 CZ PHE A 33 10.545 1.394 -7.553 1.00 0.00 C ATOM 0 H PHE A 33 11.589 -2.689 -3.906 1.00 0.00 H new ATOM 0 HA PHE A 33 12.099 -2.944 -6.669 1.00 0.00 H new ATOM 0 HB2 PHE A 33 12.954 -1.214 -4.395 1.00 0.00 H new ATOM 0 HB3 PHE A 33 14.050 -1.266 -5.762 1.00 0.00 H new ATOM 0 HD1 PHE A 33 12.745 -1.089 -8.140 1.00 0.00 H new ATOM 0 HD2 PHE A 33 11.350 0.451 -4.421 1.00 0.00 H new ATOM 0 HE1 PHE A 33 11.331 0.523 -9.339 1.00 0.00 H new ATOM 0 HE2 PHE A 33 9.935 2.064 -5.617 1.00 0.00 H new ATOM 0 HZ PHE A 33 9.923 2.103 -8.080 1.00 0.00 H new ATOM 777 N VAL A 34 14.526 -3.948 -4.653 1.00 0.00 N ATOM 778 CA VAL A 34 15.742 -4.752 -4.598 1.00 0.00 C ATOM 779 C VAL A 34 15.517 -6.131 -5.206 1.00 0.00 C ATOM 780 O VAL A 34 15.984 -6.408 -6.304 1.00 0.00 O ATOM 781 CB VAL A 34 16.254 -4.906 -3.151 1.00 0.00 C ATOM 782 CG1 VAL A 34 17.572 -5.667 -3.123 1.00 0.00 C ATOM 783 CG2 VAL A 34 16.403 -3.543 -2.490 1.00 0.00 C ATOM 0 H VAL A 34 14.226 -3.574 -3.753 1.00 0.00 H new ATOM 0 HA VAL A 34 16.497 -4.224 -5.181 1.00 0.00 H new ATOM 0 HB VAL A 34 15.520 -5.482 -2.587 1.00 0.00 H new ATOM 0 HG11 VAL A 34 17.914 -5.764 -2.093 1.00 0.00 H new ATOM 0 HG12 VAL A 34 17.429 -6.659 -3.552 1.00 0.00 H new ATOM 0 HG13 VAL A 34 18.318 -5.124 -3.704 1.00 0.00 H new ATOM 0 HG21 VAL A 34 16.765 -3.671 -1.470 1.00 0.00 H new ATOM 0 HG22 VAL A 34 17.115 -2.941 -3.055 1.00 0.00 H new ATOM 0 HG23 VAL A 34 15.436 -3.040 -2.471 1.00 0.00 H new ATOM 793 N SER A 35 14.817 -7.002 -4.483 1.00 0.00 N ATOM 794 CA SER A 35 14.569 -8.350 -4.955 1.00 0.00 C ATOM 795 C SER A 35 14.062 -8.377 -6.374 1.00 0.00 C ATOM 796 O SER A 35 14.659 -9.035 -7.225 1.00 0.00 O ATOM 797 CB SER A 35 13.581 -9.070 -4.033 1.00 0.00 C ATOM 798 OG SER A 35 12.242 -8.762 -4.382 1.00 0.00 O ATOM 0 H SER A 35 14.414 -6.793 -3.570 1.00 0.00 H new ATOM 0 HA SER A 35 15.526 -8.872 -4.939 1.00 0.00 H new ATOM 0 HB2 SER A 35 13.738 -10.147 -4.096 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.767 -8.781 -2.999 1.00 0.00 H new ATOM 0 HG SER A 35 11.630 -9.235 -3.780 1.00 0.00 H new ATOM 804 N GLY A 36 12.989 -7.659 -6.649 1.00 0.00 N ATOM 805 CA GLY A 36 12.483 -7.634 -8.009 1.00 0.00 C ATOM 806 C GLY A 36 13.640 -7.714 -8.982 1.00 0.00 C ATOM 807 O GLY A 36 13.622 -8.484 -9.942 1.00 0.00 O ATOM 0 H GLY A 36 12.465 -7.102 -5.974 1.00 0.00 H new ATOM 0 HA2 GLY A 36 11.801 -8.469 -8.170 1.00 0.00 H new ATOM 0 HA3 GLY A 36 11.914 -6.720 -8.179 1.00 0.00 H new ATOM 811 N VAL A 37 14.673 -6.929 -8.680 1.00 0.00 N ATOM 812 CA VAL A 37 15.887 -6.901 -9.456 1.00 0.00 C ATOM 813 C VAL A 37 16.929 -7.895 -8.929 1.00 0.00 C ATOM 814 O VAL A 37 17.246 -8.893 -9.578 1.00 0.00 O ATOM 815 CB VAL A 37 16.500 -5.486 -9.469 1.00 0.00 C ATOM 816 CG1 VAL A 37 17.747 -5.445 -10.340 1.00 0.00 C ATOM 817 CG2 VAL A 37 15.476 -4.468 -9.947 1.00 0.00 C ATOM 0 H VAL A 37 14.680 -6.294 -7.882 1.00 0.00 H new ATOM 0 HA VAL A 37 15.615 -7.191 -10.471 1.00 0.00 H new ATOM 0 HB VAL A 37 16.791 -5.229 -8.450 1.00 0.00 H new ATOM 0 HG11 VAL A 37 18.162 -4.437 -10.334 1.00 0.00 H new ATOM 0 HG12 VAL A 37 18.486 -6.144 -9.950 1.00 0.00 H new ATOM 0 HG13 VAL A 37 17.487 -5.724 -11.361 1.00 0.00 H new ATOM 0 HG21 VAL A 37 15.925 -3.475 -9.950 1.00 0.00 H new ATOM 0 HG22 VAL A 37 15.153 -4.723 -10.956 1.00 0.00 H new ATOM 0 HG23 VAL A 37 14.616 -4.475 -9.278 1.00 0.00 H new ATOM 827 N ALA A 38 17.489 -7.568 -7.760 1.00 0.00 N ATOM 828 CA ALA A 38 18.535 -8.357 -7.128 1.00 0.00 C ATOM 829 C ALA A 38 18.036 -9.540 -6.310 1.00 0.00 C ATOM 830 O ALA A 38 18.196 -10.702 -6.686 1.00 0.00 O ATOM 831 CB ALA A 38 19.388 -7.461 -6.237 1.00 0.00 C ATOM 0 H ALA A 38 17.222 -6.740 -7.227 1.00 0.00 H new ATOM 0 HA ALA A 38 19.116 -8.778 -7.948 1.00 0.00 H new ATOM 0 HB1 ALA A 38 20.170 -8.056 -5.765 1.00 0.00 H new ATOM 0 HB2 ALA A 38 19.843 -6.675 -6.840 1.00 0.00 H new ATOM 0 HB3 ALA A 38 18.761 -7.010 -5.467 1.00 0.00 H new ATOM 837 N SER A 39 17.496 -9.207 -5.146 1.00 0.00 N ATOM 838 CA SER A 39 17.025 -10.178 -4.170 1.00 0.00 C ATOM 839 C SER A 39 15.875 -11.061 -4.667 1.00 0.00 C ATOM 840 O SER A 39 15.353 -11.882 -3.913 1.00 0.00 O ATOM 841 CB SER A 39 16.640 -9.427 -2.902 1.00 0.00 C ATOM 842 OG SER A 39 17.100 -10.104 -1.745 1.00 0.00 O ATOM 0 H SER A 39 17.371 -8.239 -4.849 1.00 0.00 H new ATOM 0 HA SER A 39 17.838 -10.877 -3.975 1.00 0.00 H new ATOM 0 HB2 SER A 39 17.061 -8.422 -2.930 1.00 0.00 H new ATOM 0 HB3 SER A 39 15.556 -9.318 -2.856 1.00 0.00 H new ATOM 0 HG SER A 39 16.841 -9.599 -0.946 1.00 0.00 H new