USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 145 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 12 HIS : no HD1:sc= 0.88 K(o=2,f=-4.4!) USER MOD Set 1.2: A 15 THR OG1 : rot 171:sc= 1.08 USER MOD Single : A 8 HIS : no HE2:sc= -0.368 K(o=-0.37,f=-2.5) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0.00484 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.0394 X(o=-0.039,f=-0.039) USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 ASN : amide:sc= -0.0148 X(o=-0.015,f=0) USER MOD ----------------------------------------------------------------- ATOM 81 N VAL A 7 -14.682 -2.746 -9.397 1.00 0.00 N ATOM 82 CA VAL A 7 -14.810 -1.506 -8.625 1.00 0.00 C ATOM 83 C VAL A 7 -16.249 -1.300 -8.116 1.00 0.00 C ATOM 84 O VAL A 7 -17.144 -0.923 -8.867 1.00 0.00 O ATOM 85 CB VAL A 7 -14.399 -0.320 -9.511 1.00 0.00 C ATOM 86 CG1 VAL A 7 -14.136 0.868 -8.588 1.00 0.00 C ATOM 87 CG2 VAL A 7 -13.164 -0.526 -10.393 1.00 0.00 C ATOM 0 HA VAL A 7 -14.157 -1.574 -7.755 1.00 0.00 H new ATOM 0 HB VAL A 7 -15.221 -0.171 -10.211 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -13.841 1.732 -9.183 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -15.043 1.104 -8.031 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -13.337 0.617 -7.891 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -12.974 0.379 -10.971 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -12.300 -0.743 -9.765 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -13.337 -1.361 -11.072 1.00 0.00 H new ATOM 97 N HIS A 8 -16.513 -1.606 -6.838 1.00 0.00 N ATOM 98 CA HIS A 8 -17.839 -1.717 -6.211 1.00 0.00 C ATOM 99 C HIS A 8 -17.920 -0.925 -4.896 1.00 0.00 C ATOM 100 O HIS A 8 -17.886 -1.500 -3.805 1.00 0.00 O ATOM 101 CB HIS A 8 -18.158 -3.220 -6.016 1.00 0.00 C ATOM 102 CG HIS A 8 -18.029 -4.100 -7.236 1.00 0.00 C ATOM 103 ND1 HIS A 8 -18.028 -3.709 -8.566 1.00 0.00 N ATOM 104 CD2 HIS A 8 -17.840 -5.458 -7.201 1.00 0.00 C ATOM 105 CE1 HIS A 8 -17.788 -4.798 -9.318 1.00 0.00 C ATOM 106 NE2 HIS A 8 -17.690 -5.886 -8.512 1.00 0.00 N ATOM 0 H HIS A 8 -15.762 -1.794 -6.174 1.00 0.00 H new ATOM 0 HA HIS A 8 -18.592 -1.272 -6.861 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -17.498 -3.611 -5.242 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -19.177 -3.306 -5.639 1.00 0.00 H new ATOM 0 HD1 HIS A 8 -18.182 -2.762 -8.913 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -17.813 -6.078 -6.317 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -17.689 -4.806 -10.393 1.00 0.00 H new ATOM 113 N CYS A 9 -17.968 0.409 -4.969 1.00 0.00 N ATOM 114 CA CYS A 9 -18.065 1.290 -3.794 1.00 0.00 C ATOM 115 C CYS A 9 -19.550 1.437 -3.348 1.00 0.00 C ATOM 116 O CYS A 9 -20.284 2.258 -3.908 1.00 0.00 O ATOM 117 CB CYS A 9 -17.422 2.650 -4.119 1.00 0.00 C ATOM 118 SG CYS A 9 -15.695 2.665 -4.707 1.00 0.00 S ATOM 0 H CYS A 9 -17.940 0.916 -5.854 1.00 0.00 H new ATOM 0 HA CYS A 9 -17.522 0.851 -2.957 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -18.036 3.137 -4.876 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -17.474 3.267 -3.222 1.00 0.00 H new ATOM 121 N GLY A 10 -19.994 0.675 -2.357 1.00 0.00 N ATOM 122 CA GLY A 10 -21.347 0.752 -1.805 1.00 0.00 C ATOM 123 C GLY A 10 -21.656 -0.330 -0.748 1.00 0.00 C ATOM 124 O GLY A 10 -21.425 -0.126 0.450 1.00 0.00 O ATOM 0 H GLY A 10 -19.414 -0.030 -1.902 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -21.490 1.735 -1.356 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.066 0.666 -2.619 1.00 0.00 H new ATOM 128 N LYS A 11 -22.146 -1.499 -1.191 1.00 0.00 N ATOM 129 CA LYS A 11 -22.268 -2.731 -0.370 1.00 0.00 C ATOM 130 C LYS A 11 -20.876 -3.304 -0.023 1.00 0.00 C ATOM 131 O LYS A 11 -20.554 -3.532 1.146 1.00 0.00 O ATOM 132 CB LYS A 11 -23.166 -3.779 -1.057 1.00 0.00 C ATOM 133 CG LYS A 11 -24.606 -3.252 -1.230 1.00 0.00 C ATOM 134 CD LYS A 11 -25.543 -4.307 -1.846 1.00 0.00 C ATOM 135 CE LYS A 11 -25.808 -5.453 -0.868 1.00 0.00 C ATOM 136 NZ LYS A 11 -26.689 -6.483 -1.458 1.00 0.00 N ATOM 0 H LYS A 11 -22.477 -1.625 -2.148 1.00 0.00 H new ATOM 0 HA LYS A 11 -22.754 -2.463 0.568 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -22.750 -4.035 -2.031 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -23.179 -4.694 -0.465 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -24.997 -2.944 -0.260 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -24.593 -2.366 -1.865 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -26.487 -3.839 -2.126 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -25.099 -4.701 -2.760 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -24.862 -5.908 -0.575 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -26.266 -5.059 0.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -26.846 -7.243 -0.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -27.601 -6.054 -1.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -26.240 -6.877 -2.310 1.00 0.00 H new ATOM 142 N HIS A 12 -20.031 -3.455 -1.051 1.00 0.00 N ATOM 143 CA HIS A 12 -18.576 -3.663 -0.951 1.00 0.00 C ATOM 144 C HIS A 12 -17.852 -2.336 -0.633 1.00 0.00 C ATOM 145 O HIS A 12 -18.417 -1.251 -0.768 1.00 0.00 O ATOM 146 CB HIS A 12 -18.062 -4.308 -2.250 1.00 0.00 C ATOM 147 CG HIS A 12 -18.088 -5.818 -2.271 1.00 0.00 C ATOM 148 ND1 HIS A 12 -16.998 -6.626 -2.532 1.00 0.00 N ATOM 149 CD2 HIS A 12 -19.165 -6.635 -2.071 1.00 0.00 C ATOM 150 CE1 HIS A 12 -17.412 -7.903 -2.512 1.00 0.00 C ATOM 151 NE2 HIS A 12 -18.727 -7.940 -2.232 1.00 0.00 N ATOM 0 H HIS A 12 -20.354 -3.435 -2.018 1.00 0.00 H new ATOM 0 HA HIS A 12 -18.360 -4.342 -0.126 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -18.661 -3.938 -3.082 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -17.038 -3.976 -2.422 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -20.171 -6.322 -1.832 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -16.787 -8.765 -2.692 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -19.300 -8.780 -2.152 1.00 0.00 H new ATOM 158 N SER A 13 -16.580 -2.426 -0.254 1.00 0.00 N ATOM 159 CA SER A 13 -15.709 -1.267 0.043 1.00 0.00 C ATOM 160 C SER A 13 -14.743 -0.983 -1.125 1.00 0.00 C ATOM 161 O SER A 13 -13.524 -1.086 -0.980 1.00 0.00 O ATOM 162 CB SER A 13 -14.945 -1.502 1.351 1.00 0.00 C ATOM 163 OG SER A 13 -15.841 -1.638 2.448 1.00 0.00 O ATOM 0 H SER A 13 -16.105 -3.321 -0.139 1.00 0.00 H new ATOM 0 HA SER A 13 -16.338 -0.385 0.166 1.00 0.00 H new ATOM 0 HB2 SER A 13 -14.334 -2.400 1.263 1.00 0.00 H new ATOM 0 HB3 SER A 13 -14.265 -0.670 1.533 1.00 0.00 H new ATOM 0 HG SER A 13 -15.330 -1.789 3.271 1.00 0.00 H new ATOM 167 N CYS A 14 -15.294 -0.653 -2.303 1.00 0.00 N ATOM 168 CA CYS A 14 -14.620 -0.410 -3.597 1.00 0.00 C ATOM 169 C CYS A 14 -13.927 -1.652 -4.215 1.00 0.00 C ATOM 170 O CYS A 14 -14.051 -1.842 -5.423 1.00 0.00 O ATOM 171 CB CYS A 14 -13.683 0.787 -3.467 1.00 0.00 C ATOM 172 SG CYS A 14 -14.513 2.353 -3.085 1.00 0.00 S ATOM 0 H CYS A 14 -16.304 -0.539 -2.387 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.401 -0.177 -4.321 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -12.953 0.577 -2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.129 0.902 -4.399 1.00 0.00 H new ATOM 175 N THR A 15 -13.292 -2.521 -3.426 1.00 0.00 N ATOM 176 CA THR A 15 -12.721 -3.839 -3.823 1.00 0.00 C ATOM 177 C THR A 15 -11.650 -3.805 -4.919 1.00 0.00 C ATOM 178 O THR A 15 -10.461 -3.915 -4.618 1.00 0.00 O ATOM 179 CB THR A 15 -13.838 -4.877 -4.080 1.00 0.00 C ATOM 180 OG1 THR A 15 -14.544 -5.121 -2.878 1.00 0.00 O ATOM 181 CG2 THR A 15 -13.371 -6.238 -4.587 1.00 0.00 C ATOM 0 H THR A 15 -13.147 -2.327 -2.435 1.00 0.00 H new ATOM 0 HA THR A 15 -12.148 -4.170 -2.957 1.00 0.00 H new ATOM 0 HB THR A 15 -14.446 -4.426 -4.864 1.00 0.00 H new ATOM 0 HG1 THR A 15 -15.340 -5.659 -3.070 1.00 0.00 H new ATOM 0 HG21 THR A 15 -14.234 -6.887 -4.733 1.00 0.00 H new ATOM 0 HG22 THR A 15 -12.846 -6.113 -5.534 1.00 0.00 H new ATOM 0 HG23 THR A 15 -12.699 -6.687 -3.856 1.00 0.00 H new ATOM 189 N VAL A 16 -12.049 -3.740 -6.199 1.00 0.00 N ATOM 190 CA VAL A 16 -11.222 -3.974 -7.412 1.00 0.00 C ATOM 191 C VAL A 16 -10.545 -5.376 -7.470 1.00 0.00 C ATOM 192 O VAL A 16 -9.942 -5.732 -8.478 1.00 0.00 O ATOM 193 CB VAL A 16 -10.198 -2.833 -7.644 1.00 0.00 C ATOM 194 CG1 VAL A 16 -9.772 -2.708 -9.111 1.00 0.00 C ATOM 195 CG2 VAL A 16 -10.689 -1.444 -7.218 1.00 0.00 C ATOM 0 H VAL A 16 -13.013 -3.510 -6.438 1.00 0.00 H new ATOM 0 HA VAL A 16 -11.931 -3.965 -8.240 1.00 0.00 H new ATOM 0 HB VAL A 16 -9.361 -3.132 -7.013 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.055 -1.894 -9.213 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -9.311 -3.641 -9.437 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.647 -2.501 -9.728 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -9.911 -0.707 -7.415 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -11.585 -1.186 -7.782 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -10.921 -1.451 -6.153 1.00 0.00 H new ATOM 205 N ASP A 17 -10.649 -6.189 -6.424 1.00 0.00 N ATOM 206 CA ASP A 17 -9.860 -7.396 -6.125 1.00 0.00 C ATOM 207 C ASP A 17 -8.342 -7.115 -6.004 1.00 0.00 C ATOM 208 O ASP A 17 -7.509 -8.017 -6.122 1.00 0.00 O ATOM 209 CB ASP A 17 -10.260 -8.548 -7.063 1.00 0.00 C ATOM 210 CG ASP A 17 -9.790 -9.923 -6.570 1.00 0.00 C ATOM 211 OD1 ASP A 17 -9.997 -10.252 -5.376 1.00 0.00 O ATOM 212 OD2 ASP A 17 -9.248 -10.718 -7.386 1.00 0.00 O ATOM 0 H ASP A 17 -11.343 -6.012 -5.698 1.00 0.00 H new ATOM 0 HA ASP A 17 -10.112 -7.740 -5.122 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -11.345 -8.560 -7.171 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -9.843 -8.363 -8.053 1.00 0.00 H new ATOM 215 N TRP A 18 -7.975 -5.842 -5.804 1.00 0.00 N ATOM 216 CA TRP A 18 -6.652 -5.303 -6.145 1.00 0.00 C ATOM 217 C TRP A 18 -6.037 -4.336 -5.104 1.00 0.00 C ATOM 218 O TRP A 18 -4.831 -4.062 -5.052 1.00 0.00 O ATOM 219 CB TRP A 18 -6.820 -4.770 -7.565 1.00 0.00 C ATOM 220 CG TRP A 18 -5.995 -3.644 -8.103 1.00 0.00 C ATOM 221 CD1 TRP A 18 -5.144 -3.641 -9.157 1.00 0.00 C ATOM 222 CD2 TRP A 18 -6.095 -2.281 -7.662 1.00 0.00 C ATOM 223 NE1 TRP A 18 -4.656 -2.357 -9.338 1.00 0.00 N ATOM 224 CE2 TRP A 18 -5.193 -1.476 -8.405 1.00 0.00 C ATOM 225 CE3 TRP A 18 -6.855 -1.712 -6.624 1.00 0.00 C ATOM 226 CZ2 TRP A 18 -4.980 -0.133 -8.051 1.00 0.00 C ATOM 227 CZ3 TRP A 18 -6.595 -0.405 -6.242 1.00 0.00 C ATOM 228 CH2 TRP A 18 -5.649 0.373 -6.931 1.00 0.00 C ATOM 0 H TRP A 18 -8.599 -5.147 -5.394 1.00 0.00 H new ATOM 0 HA TRP A 18 -5.877 -6.069 -6.112 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -6.669 -5.616 -8.236 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -7.863 -4.468 -7.663 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.887 -4.500 -9.759 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -3.989 -2.092 -10.062 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -7.628 -2.284 -6.133 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.316 0.493 -8.629 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -7.126 0.021 -5.404 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -5.435 1.376 -6.591 1.00 0.00 H new ATOM 237 N GLY A 19 -6.851 -3.911 -4.155 1.00 0.00 N ATOM 238 CA GLY A 19 -6.444 -3.063 -3.029 1.00 0.00 C ATOM 239 C GLY A 19 -5.452 -3.751 -2.075 1.00 0.00 C ATOM 240 O GLY A 19 -4.543 -3.116 -1.531 1.00 0.00 O ATOM 0 H GLY A 19 -7.843 -4.148 -4.138 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.991 -2.150 -3.416 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -7.330 -2.766 -2.468 1.00 0.00 H new ATOM 244 N THR A 20 -5.566 -5.071 -1.943 1.00 0.00 N ATOM 245 CA THR A 20 -4.592 -5.948 -1.269 1.00 0.00 C ATOM 246 C THR A 20 -3.231 -5.993 -1.970 1.00 0.00 C ATOM 247 O THR A 20 -2.220 -6.128 -1.285 1.00 0.00 O ATOM 248 CB THR A 20 -5.140 -7.380 -1.176 1.00 0.00 C ATOM 249 OG1 THR A 20 -5.614 -7.790 -2.445 1.00 0.00 O ATOM 250 CG2 THR A 20 -6.300 -7.475 -0.186 1.00 0.00 C ATOM 0 H THR A 20 -6.366 -5.584 -2.314 1.00 0.00 H new ATOM 0 HA THR A 20 -4.442 -5.522 -0.277 1.00 0.00 H new ATOM 0 HB THR A 20 -4.327 -8.020 -0.835 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.962 -8.704 -2.385 1.00 0.00 H new ATOM 0 HG21 THR A 20 -6.662 -8.502 -0.147 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.959 -7.172 0.804 1.00 0.00 H new ATOM 0 HG23 THR A 20 -7.108 -6.818 -0.508 1.00 0.00 H new ATOM 258 N ALA A 21 -3.169 -5.825 -3.311 1.00 0.00 N ATOM 259 CA ALA A 21 -1.925 -5.645 -4.067 1.00 0.00 C ATOM 260 C ALA A 21 -1.184 -4.408 -3.530 1.00 0.00 C ATOM 261 O ALA A 21 -0.076 -4.507 -3.000 1.00 0.00 O ATOM 262 CB ALA A 21 -2.196 -5.531 -5.582 1.00 0.00 C ATOM 0 H ALA A 21 -4.001 -5.812 -3.901 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.294 -6.523 -3.931 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -1.252 -5.398 -6.111 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.685 -6.440 -5.934 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.842 -4.674 -5.773 1.00 0.00 H new ATOM 268 N ILE A 22 -1.829 -3.235 -3.620 1.00 0.00 N ATOM 269 CA ILE A 22 -1.207 -1.960 -3.237 1.00 0.00 C ATOM 270 C ILE A 22 -0.865 -1.882 -1.731 1.00 0.00 C ATOM 271 O ILE A 22 0.163 -1.330 -1.346 1.00 0.00 O ATOM 272 CB ILE A 22 -2.078 -0.743 -3.625 1.00 0.00 C ATOM 273 CG1 ILE A 22 -3.288 -1.041 -4.532 1.00 0.00 C ATOM 274 CG2 ILE A 22 -1.161 0.284 -4.289 1.00 0.00 C ATOM 275 CD1 ILE A 22 -2.926 -1.540 -5.943 1.00 0.00 C ATOM 0 H ILE A 22 -2.787 -3.144 -3.957 1.00 0.00 H new ATOM 0 HA ILE A 22 -0.274 -1.923 -3.800 1.00 0.00 H new ATOM 0 HB ILE A 22 -2.529 -0.375 -2.704 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -3.914 -1.790 -4.046 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -3.888 -0.135 -4.624 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -1.743 1.159 -4.577 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -0.381 0.582 -3.589 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -0.704 -0.156 -5.176 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -3.839 -1.724 -6.509 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -2.328 -0.785 -6.454 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -2.354 -2.465 -5.866 1.00 0.00 H new ATOM 285 N GLY A 23 -1.702 -2.509 -0.896 1.00 0.00 N ATOM 286 CA GLY A 23 -1.454 -2.730 0.537 1.00 0.00 C ATOM 287 C GLY A 23 -0.137 -3.476 0.805 1.00 0.00 C ATOM 288 O GLY A 23 0.738 -2.965 1.524 1.00 0.00 O ATOM 0 H GLY A 23 -2.597 -2.888 -1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.433 -1.768 1.050 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.281 -3.299 0.961 1.00 0.00 H new ATOM 292 N ASN A 24 0.050 -4.648 0.198 1.00 0.00 N ATOM 293 CA ASN A 24 1.258 -5.450 0.280 1.00 0.00 C ATOM 294 C ASN A 24 2.490 -4.728 -0.310 1.00 0.00 C ATOM 295 O ASN A 24 3.524 -4.627 0.360 1.00 0.00 O ATOM 296 CB ASN A 24 0.992 -6.796 -0.414 1.00 0.00 C ATOM 297 CG ASN A 24 2.197 -7.727 -0.360 1.00 0.00 C ATOM 298 OD1 ASN A 24 2.533 -8.285 0.682 1.00 0.00 O ATOM 299 ND2 ASN A 24 2.887 -7.895 -1.460 1.00 0.00 N ATOM 0 H ASN A 24 -0.668 -5.076 -0.386 1.00 0.00 H new ATOM 0 HA ASN A 24 1.502 -5.620 1.329 1.00 0.00 H new ATOM 0 HB2 ASN A 24 0.139 -7.283 0.059 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.721 -6.618 -1.455 1.00 0.00 H new ATOM 0 HD21 ASN A 24 3.713 -8.494 -1.458 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.599 -7.427 -2.319 1.00 0.00 H new ATOM 304 N ILE A 25 2.403 -4.216 -1.541 1.00 0.00 N ATOM 305 CA ILE A 25 3.468 -3.475 -2.249 1.00 0.00 C ATOM 306 C ILE A 25 3.924 -2.249 -1.419 1.00 0.00 C ATOM 307 O ILE A 25 5.123 -1.997 -1.288 1.00 0.00 O ATOM 308 CB ILE A 25 2.999 -3.084 -3.672 1.00 0.00 C ATOM 309 CG1 ILE A 25 2.824 -4.347 -4.534 1.00 0.00 C ATOM 310 CG2 ILE A 25 3.997 -2.112 -4.349 1.00 0.00 C ATOM 311 CD1 ILE A 25 1.980 -4.110 -5.794 1.00 0.00 C ATOM 0 H ILE A 25 1.555 -4.307 -2.101 1.00 0.00 H new ATOM 0 HA ILE A 25 4.338 -4.122 -2.363 1.00 0.00 H new ATOM 0 HB ILE A 25 2.041 -2.572 -3.582 1.00 0.00 H new ATOM 0 HG12 ILE A 25 3.806 -4.717 -4.827 1.00 0.00 H new ATOM 0 HG13 ILE A 25 2.356 -5.127 -3.933 1.00 0.00 H new ATOM 0 HG21 ILE A 25 3.638 -1.858 -5.346 1.00 0.00 H new ATOM 0 HG22 ILE A 25 4.083 -1.204 -3.752 1.00 0.00 H new ATOM 0 HG23 ILE A 25 4.974 -2.589 -4.426 1.00 0.00 H new ATOM 0 HD11 ILE A 25 1.896 -5.040 -6.356 1.00 0.00 H new ATOM 0 HD12 ILE A 25 0.985 -3.769 -5.507 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.458 -3.353 -6.415 1.00 0.00 H new ATOM 321 N GLY A 26 2.977 -1.520 -0.830 1.00 0.00 N ATOM 322 CA GLY A 26 3.169 -0.380 0.054 1.00 0.00 C ATOM 323 C GLY A 26 4.084 -0.679 1.230 1.00 0.00 C ATOM 324 O GLY A 26 5.181 -0.106 1.311 1.00 0.00 O ATOM 0 H GLY A 26 1.988 -1.728 -0.970 1.00 0.00 H new ATOM 0 HA2 GLY A 26 3.584 0.449 -0.519 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.200 -0.054 0.431 1.00 0.00 H new ATOM 328 N ASN A 27 3.677 -1.579 2.141 1.00 0.00 N ATOM 329 CA ASN A 27 4.558 -1.967 3.263 1.00 0.00 C ATOM 330 C ASN A 27 5.756 -2.854 2.894 1.00 0.00 C ATOM 331 O ASN A 27 6.703 -2.911 3.676 1.00 0.00 O ATOM 332 CB ASN A 27 3.742 -2.509 4.451 1.00 0.00 C ATOM 333 CG ASN A 27 4.549 -2.506 5.752 1.00 0.00 C ATOM 334 OD1 ASN A 27 4.850 -3.545 6.313 1.00 0.00 O ATOM 335 ND2 ASN A 27 4.907 -1.330 6.264 1.00 0.00 N ATOM 0 H ASN A 27 2.769 -2.043 2.128 1.00 0.00 H new ATOM 0 HA ASN A 27 5.038 -1.041 3.579 1.00 0.00 H new ATOM 0 HB2 ASN A 27 2.845 -1.904 4.580 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.413 -3.525 4.231 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.438 -1.293 7.134 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.650 -0.466 5.786 1.00 0.00 H new ATOM 340 N ASN A 28 5.822 -3.460 1.701 1.00 0.00 N ATOM 341 CA ASN A 28 7.064 -4.033 1.190 1.00 0.00 C ATOM 342 C ASN A 28 8.142 -2.932 0.972 1.00 0.00 C ATOM 343 O ASN A 28 9.217 -3.009 1.573 1.00 0.00 O ATOM 344 CB ASN A 28 6.788 -4.830 -0.084 1.00 0.00 C ATOM 345 CG ASN A 28 8.039 -5.485 -0.632 1.00 0.00 C ATOM 346 OD1 ASN A 28 8.512 -6.495 -0.130 1.00 0.00 O ATOM 347 ND2 ASN A 28 8.619 -4.946 -1.683 1.00 0.00 N ATOM 0 H ASN A 28 5.024 -3.564 1.074 1.00 0.00 H new ATOM 0 HA ASN A 28 7.467 -4.721 1.933 1.00 0.00 H new ATOM 0 HB2 ASN A 28 6.040 -5.596 0.123 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.366 -4.168 -0.840 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.459 -5.371 -2.076 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.228 -4.104 -2.105 1.00 0.00 H new ATOM 352 N ALA A 29 7.841 -1.889 0.183 1.00 0.00 N ATOM 353 CA ALA A 29 8.706 -0.712 0.013 1.00 0.00 C ATOM 354 C ALA A 29 8.998 -0.021 1.357 1.00 0.00 C ATOM 355 O ALA A 29 10.160 0.247 1.686 1.00 0.00 O ATOM 356 CB ALA A 29 8.066 0.255 -0.992 1.00 0.00 C ATOM 0 H ALA A 29 6.980 -1.839 -0.361 1.00 0.00 H new ATOM 0 HA ALA A 29 9.668 -1.041 -0.381 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.708 1.127 -1.117 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.944 -0.246 -1.952 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.091 0.572 -0.622 1.00 0.00 H new ATOM 362 N ALA A 30 7.964 0.223 2.161 1.00 0.00 N ATOM 363 CA ALA A 30 8.108 0.765 3.520 1.00 0.00 C ATOM 364 C ALA A 30 8.703 -0.240 4.530 1.00 0.00 C ATOM 365 O ALA A 30 8.933 0.173 5.657 1.00 0.00 O ATOM 366 CB ALA A 30 6.766 1.373 3.968 1.00 0.00 C ATOM 0 H ALA A 30 6.996 0.051 1.890 1.00 0.00 H new ATOM 0 HA ALA A 30 8.852 1.561 3.494 1.00 0.00 H new ATOM 0 HB1 ALA A 30 6.868 1.776 4.976 1.00 0.00 H new ATOM 0 HB2 ALA A 30 6.482 2.173 3.284 1.00 0.00 H new ATOM 0 HB3 ALA A 30 5.997 0.601 3.962 1.00 0.00 H new ATOM 372 N ALA A 31 9.058 -1.477 4.172 1.00 0.00 N ATOM 373 CA ALA A 31 9.906 -2.340 5.010 1.00 0.00 C ATOM 374 C ALA A 31 11.360 -2.408 4.548 1.00 0.00 C ATOM 375 O ALA A 31 12.227 -2.749 5.360 1.00 0.00 O ATOM 376 CB ALA A 31 9.284 -3.744 5.120 1.00 0.00 C ATOM 0 H ALA A 31 8.768 -1.911 3.296 1.00 0.00 H new ATOM 0 HA ALA A 31 9.941 -1.883 5.999 1.00 0.00 H new ATOM 0 HB1 ALA A 31 9.919 -4.375 5.742 1.00 0.00 H new ATOM 0 HB2 ALA A 31 8.294 -3.669 5.570 1.00 0.00 H new ATOM 0 HB3 ALA A 31 9.198 -4.183 4.126 1.00 0.00 H new ATOM 382 N ASN A 32 11.686 -1.961 3.328 1.00 0.00 N ATOM 383 CA ASN A 32 13.042 -1.454 3.071 1.00 0.00 C ATOM 384 C ASN A 32 13.322 -0.257 4.018 1.00 0.00 C ATOM 385 O ASN A 32 14.319 -0.241 4.738 1.00 0.00 O ATOM 386 CB ASN A 32 13.222 -1.070 1.589 1.00 0.00 C ATOM 387 CG ASN A 32 12.909 -2.173 0.591 1.00 0.00 C ATOM 388 OD1 ASN A 32 12.269 -1.924 -0.414 1.00 0.00 O ATOM 389 ND2 ASN A 32 13.340 -3.396 0.806 1.00 0.00 N ATOM 0 H ASN A 32 11.054 -1.939 2.527 1.00 0.00 H new ATOM 0 HA ASN A 32 13.769 -2.240 3.276 1.00 0.00 H new ATOM 0 HB2 ASN A 32 12.583 -0.214 1.372 1.00 0.00 H new ATOM 0 HB3 ASN A 32 14.252 -0.746 1.437 1.00 0.00 H new ATOM 0 HD21 ASN A 32 13.138 -4.134 0.131 1.00 0.00 H new ATOM 0 HD22 ASN A 32 13.877 -3.607 1.647 1.00 0.00 H new ATOM 394 N TRP A 33 12.397 0.698 4.084 1.00 0.00 N ATOM 395 CA TRP A 33 12.422 1.832 5.037 1.00 0.00 C ATOM 396 C TRP A 33 12.312 1.444 6.524 1.00 0.00 C ATOM 397 O TRP A 33 13.104 1.938 7.332 1.00 0.00 O ATOM 398 CB TRP A 33 11.465 2.931 4.521 1.00 0.00 C ATOM 399 CG TRP A 33 11.303 4.013 5.495 1.00 0.00 C ATOM 400 CD1 TRP A 33 12.254 4.865 5.885 1.00 0.00 C ATOM 401 CD2 TRP A 33 10.328 3.995 6.533 1.00 0.00 C ATOM 402 NE1 TRP A 33 11.998 5.268 7.173 1.00 0.00 N ATOM 403 CE2 TRP A 33 10.931 4.542 7.682 1.00 0.00 C ATOM 404 CE3 TRP A 33 9.176 3.212 6.650 1.00 0.00 C ATOM 405 CZ2 TRP A 33 10.548 4.103 8.959 1.00 0.00 C ATOM 406 CZ3 TRP A 33 8.770 2.769 7.899 1.00 0.00 C ATOM 407 CH2 TRP A 33 9.525 3.136 9.012 1.00 0.00 C ATOM 0 H TRP A 33 11.585 0.715 3.466 1.00 0.00 H new ATOM 0 HA TRP A 33 13.422 2.265 5.054 1.00 0.00 H new ATOM 0 HB2 TRP A 33 11.850 3.338 3.586 1.00 0.00 H new ATOM 0 HB3 TRP A 33 10.492 2.492 4.301 1.00 0.00 H new ATOM 0 HD1 TRP A 33 13.091 5.186 5.283 1.00 0.00 H new ATOM 0 HE1 TRP A 33 12.513 5.990 7.677 1.00 0.00 H new ATOM 0 HE3 TRP A 33 8.605 2.953 5.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 11.014 4.487 9.855 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 7.889 2.154 8.007 1.00 0.00 H new ATOM 0 HH2 TRP A 33 9.316 2.657 9.957 1.00 0.00 H new ATOM 416 N ALA A 34 11.427 0.522 6.920 1.00 0.00 N ATOM 417 CA ALA A 34 11.313 0.139 8.331 1.00 0.00 C ATOM 418 C ALA A 34 12.502 -0.715 8.809 1.00 0.00 C ATOM 419 O ALA A 34 12.890 -0.614 9.976 1.00 0.00 O ATOM 420 CB ALA A 34 9.992 -0.605 8.599 1.00 0.00 C ATOM 0 H ALA A 34 10.788 0.033 6.293 1.00 0.00 H new ATOM 0 HA ALA A 34 11.323 1.067 8.902 1.00 0.00 H new ATOM 0 HB1 ALA A 34 9.935 -0.877 9.653 1.00 0.00 H new ATOM 0 HB2 ALA A 34 9.152 0.042 8.345 1.00 0.00 H new ATOM 0 HB3 ALA A 34 9.952 -1.508 7.989 1.00 0.00 H new