USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 200 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 1 ALA N :NH3+ 143:sc= -9.07! (180deg=-1.93!) USER MOD Set 1.2: A 2 LYS NZ :NH3+ 153:sc= -4.3! (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.0369 K(o=-0.037,f=-1.3) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -0.211 K(o=-0.21,f=-2.2) USER MOD Single : A 17 ASN : amide:sc= -0.0052 X(o=-0.0052,f=-0.07) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.877 4.391 7.979 1.00 0.00 N ATOM 2 CA ALA A 1 -16.845 4.090 6.558 1.00 0.00 C ATOM 3 C ALA A 1 -15.403 3.801 6.135 1.00 0.00 C ATOM 4 O ALA A 1 -14.840 4.518 5.308 1.00 0.00 O ATOM 5 CB ALA A 1 -17.461 5.251 5.776 1.00 0.00 C ATOM 0 H1 ALA A 1 -17.581 5.135 8.160 1.00 0.00 H new ATOM 0 H2 ALA A 1 -17.134 3.534 8.510 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.939 4.719 8.286 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.437 3.201 6.340 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -17.437 5.025 4.710 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -18.494 5.396 6.093 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -16.892 6.161 5.967 1.00 0.00 H new ATOM 11 N LYS A 2 -14.847 2.752 6.722 1.00 0.00 N ATOM 12 CA LYS A 2 -13.481 2.360 6.415 1.00 0.00 C ATOM 13 C LYS A 2 -13.401 0.835 6.325 1.00 0.00 C ATOM 14 O LYS A 2 -14.427 0.159 6.250 1.00 0.00 O ATOM 15 CB LYS A 2 -12.510 2.967 7.429 1.00 0.00 C ATOM 16 CG LYS A 2 -12.921 4.395 7.795 1.00 0.00 C ATOM 17 CD LYS A 2 -13.859 4.404 9.004 1.00 0.00 C ATOM 18 CE LYS A 2 -14.188 5.834 9.433 1.00 0.00 C ATOM 19 NZ LYS A 2 -15.648 5.999 9.610 1.00 0.00 N ATOM 0 H LYS A 2 -15.317 2.161 7.408 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.180 2.754 5.444 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.485 2.351 8.328 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.501 2.970 7.016 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.033 4.988 8.015 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.415 4.864 6.944 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -14.779 3.874 8.759 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.395 3.870 9.833 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.674 6.068 10.365 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.825 6.537 8.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.831 6.754 10.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.082 6.251 8.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -16.059 5.108 9.954 1.00 0.00 H new ATOM 33 N VAL A 3 -12.173 0.336 6.335 1.00 0.00 N ATOM 34 CA VAL A 3 -11.947 -1.096 6.255 1.00 0.00 C ATOM 35 C VAL A 3 -12.159 -1.562 4.814 1.00 0.00 C ATOM 36 O VAL A 3 -12.435 -2.737 4.571 1.00 0.00 O ATOM 37 CB VAL A 3 -12.843 -1.825 7.258 1.00 0.00 C ATOM 38 CG1 VAL A 3 -12.280 -3.207 7.594 1.00 0.00 C ATOM 39 CG2 VAL A 3 -13.041 -0.990 8.525 1.00 0.00 C ATOM 0 H VAL A 3 -11.325 0.899 6.397 1.00 0.00 H new ATOM 0 HA VAL A 3 -10.919 -1.336 6.526 1.00 0.00 H new ATOM 0 HB VAL A 3 -13.819 -1.966 6.794 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.936 -3.703 8.309 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -12.216 -3.805 6.685 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -11.286 -3.099 8.028 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -13.682 -1.531 9.221 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.074 -0.803 8.992 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -13.508 -0.040 8.265 1.00 0.00 H new ATOM 49 N ASN A 4 -12.026 -0.617 3.894 1.00 0.00 N ATOM 50 CA ASN A 4 -12.200 -0.916 2.482 1.00 0.00 C ATOM 51 C ASN A 4 -10.829 -0.993 1.809 1.00 0.00 C ATOM 52 O ASN A 4 -10.451 -0.095 1.058 1.00 0.00 O ATOM 53 CB ASN A 4 -13.009 0.177 1.784 1.00 0.00 C ATOM 54 CG ASN A 4 -13.755 -0.383 0.571 1.00 0.00 C ATOM 55 OD1 ASN A 4 -13.531 -1.499 0.133 1.00 0.00 O ATOM 56 ND2 ASN A 4 -14.651 0.453 0.053 1.00 0.00 N ATOM 0 H ASN A 4 -11.800 0.356 4.099 1.00 0.00 H new ATOM 0 HA ASN A 4 -12.731 -1.865 2.401 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -13.722 0.611 2.485 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -12.344 0.981 1.467 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -15.200 0.173 -0.760 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -14.789 1.374 0.469 1.00 0.00 H new ATOM 63 N ILE A 5 -10.120 -2.074 2.101 1.00 0.00 N ATOM 64 CA ILE A 5 -8.798 -2.280 1.533 1.00 0.00 C ATOM 65 C ILE A 5 -7.967 -1.009 1.716 1.00 0.00 C ATOM 66 O ILE A 5 -6.955 -0.822 1.041 1.00 0.00 O ATOM 67 CB ILE A 5 -8.907 -2.738 0.077 1.00 0.00 C ATOM 68 CG1 ILE A 5 -7.695 -3.581 -0.324 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.112 -1.546 -0.860 1.00 0.00 C ATOM 70 CD1 ILE A 5 -8.014 -4.460 -1.535 1.00 0.00 C ATOM 0 H ILE A 5 -10.436 -2.817 2.724 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.278 -3.081 2.058 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.787 -3.374 -0.016 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -6.854 -2.928 -0.556 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.390 -4.208 0.514 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.186 -1.900 -1.888 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -10.030 -1.024 -0.589 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.266 -0.864 -0.771 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -7.135 -5.049 -1.799 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.839 -5.129 -1.292 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -8.295 -3.829 -2.378 1.00 0.00 H new ATOM 82 N LYS A 6 -8.423 -0.168 2.633 1.00 0.00 N ATOM 83 CA LYS A 6 -7.732 1.079 2.914 1.00 0.00 C ATOM 84 C LYS A 6 -6.315 0.774 3.402 1.00 0.00 C ATOM 85 O LYS A 6 -5.362 1.444 3.007 1.00 0.00 O ATOM 86 CB LYS A 6 -8.546 1.934 3.887 1.00 0.00 C ATOM 87 CG LYS A 6 -7.886 3.298 4.103 1.00 0.00 C ATOM 88 CD LYS A 6 -8.547 4.050 5.260 1.00 0.00 C ATOM 89 CE LYS A 6 -8.205 3.399 6.602 1.00 0.00 C ATOM 90 NZ LYS A 6 -7.477 4.352 7.471 1.00 0.00 N ATOM 0 H LYS A 6 -9.262 -0.326 3.191 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.635 1.674 2.006 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.555 2.072 3.499 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.639 1.416 4.841 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.825 3.163 4.311 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.959 3.890 3.191 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.216 5.088 5.260 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.628 4.060 5.122 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.119 3.072 7.097 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -7.596 2.510 6.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.253 3.894 8.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.595 4.644 7.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.071 5.188 7.643 1.00 0.00 H new ATOM 104 N PRO A 7 -6.218 -0.264 4.274 1.00 0.00 N ATOM 105 CA PRO A 7 -4.933 -0.666 4.819 1.00 0.00 C ATOM 106 C PRO A 7 -4.106 -1.421 3.776 1.00 0.00 C ATOM 107 O PRO A 7 -2.892 -1.239 3.690 1.00 0.00 O ATOM 108 CB PRO A 7 -5.269 -1.513 6.036 1.00 0.00 C ATOM 109 CG PRO A 7 -6.717 -1.938 5.861 1.00 0.00 C ATOM 110 CD PRO A 7 -7.325 -1.080 4.763 1.00 0.00 C ATOM 0 HA PRO A 7 -4.312 0.184 5.101 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.612 -2.381 6.101 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.138 -0.944 6.956 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.776 -2.994 5.597 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.267 -1.811 6.793 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.745 -1.695 3.967 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.134 -0.460 5.148 1.00 0.00 H new ATOM 118 N LEU A 8 -4.796 -2.252 3.009 1.00 0.00 N ATOM 119 CA LEU A 8 -4.142 -3.035 1.975 1.00 0.00 C ATOM 120 C LEU A 8 -3.658 -2.101 0.864 1.00 0.00 C ATOM 121 O LEU A 8 -2.544 -2.251 0.363 1.00 0.00 O ATOM 122 CB LEU A 8 -5.066 -4.151 1.482 1.00 0.00 C ATOM 123 CG LEU A 8 -4.461 -5.555 1.445 1.00 0.00 C ATOM 124 CD1 LEU A 8 -4.691 -6.286 2.769 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.994 -6.351 0.252 1.00 0.00 C ATOM 0 H LEU A 8 -5.802 -2.400 3.083 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.262 -3.537 2.377 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -5.948 -4.174 2.121 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.406 -3.897 0.478 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.383 -5.459 1.313 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -4.251 -7.282 2.716 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -4.225 -5.726 3.580 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -5.761 -6.372 2.956 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -4.548 -7.345 0.250 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -6.078 -6.440 0.329 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -4.737 -5.836 -0.673 1.00 0.00 H new ATOM 137 N GLU A 9 -4.518 -1.157 0.510 1.00 0.00 N ATOM 138 CA GLU A 9 -4.192 -0.200 -0.532 1.00 0.00 C ATOM 139 C GLU A 9 -2.800 0.390 -0.295 1.00 0.00 C ATOM 140 O GLU A 9 -2.073 0.676 -1.246 1.00 0.00 O ATOM 141 CB GLU A 9 -5.248 0.904 -0.612 1.00 0.00 C ATOM 142 CG GLU A 9 -6.121 0.739 -1.857 1.00 0.00 C ATOM 143 CD GLU A 9 -5.983 1.946 -2.788 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.861 2.831 -2.704 1.00 0.00 O ATOM 145 OE2 GLU A 9 -5.002 1.955 -3.563 1.00 0.00 O ATOM 0 H GLU A 9 -5.441 -1.035 0.927 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.186 -0.722 -1.489 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.873 0.879 0.281 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.760 1.878 -0.632 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.835 -0.169 -2.388 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.163 0.621 -1.561 1.00 0.00 H new ATOM 153 N ASP A 10 -2.470 0.553 0.978 1.00 0.00 N ATOM 154 CA ASP A 10 -1.178 1.102 1.351 1.00 0.00 C ATOM 155 C ASP A 10 -0.068 0.242 0.745 1.00 0.00 C ATOM 156 O ASP A 10 0.766 0.738 -0.009 1.00 0.00 O ATOM 157 CB ASP A 10 -0.999 1.105 2.871 1.00 0.00 C ATOM 158 CG ASP A 10 0.265 1.805 3.372 1.00 0.00 C ATOM 159 OD1 ASP A 10 1.279 1.095 3.543 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.189 3.037 3.573 1.00 0.00 O ATOM 0 H ASP A 10 -3.075 0.314 1.764 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.127 2.126 0.980 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -1.866 1.587 3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.988 0.073 3.222 1.00 0.00 H new ATOM 166 N LYS A 11 -0.093 -1.035 1.099 1.00 0.00 N ATOM 167 CA LYS A 11 0.900 -1.970 0.600 1.00 0.00 C ATOM 168 C LYS A 11 1.051 -1.788 -0.912 1.00 0.00 C ATOM 169 O LYS A 11 2.089 -2.125 -1.480 1.00 0.00 O ATOM 170 CB LYS A 11 0.548 -3.400 1.015 1.00 0.00 C ATOM 171 CG LYS A 11 1.316 -4.421 0.175 1.00 0.00 C ATOM 172 CD LYS A 11 2.821 -4.147 0.221 1.00 0.00 C ATOM 173 CE LYS A 11 3.524 -4.734 -1.005 1.00 0.00 C ATOM 174 NZ LYS A 11 4.617 -5.641 -0.591 1.00 0.00 N ATOM 0 H LYS A 11 -0.786 -1.444 1.726 1.00 0.00 H new ATOM 0 HA LYS A 11 1.873 -1.765 1.046 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.781 -3.544 2.070 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.524 -3.562 0.900 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.114 -5.427 0.544 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.967 -4.384 -0.857 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.997 -3.072 0.266 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.245 -4.577 1.128 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.805 -5.277 -1.618 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.925 -3.929 -1.622 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.083 -6.030 -1.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.311 -5.112 -0.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.226 -6.419 -0.022 1.00 0.00 H new ATOM 188 N ILE A 12 0.001 -1.257 -1.519 1.00 0.00 N ATOM 189 CA ILE A 12 0.004 -1.027 -2.954 1.00 0.00 C ATOM 190 C ILE A 12 0.491 0.396 -3.237 1.00 0.00 C ATOM 191 O ILE A 12 1.184 0.633 -4.224 1.00 0.00 O ATOM 192 CB ILE A 12 -1.372 -1.335 -3.548 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.194 -2.214 -2.604 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.241 -1.955 -4.941 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.455 -2.734 -3.296 1.00 0.00 C ATOM 0 H ILE A 12 -0.858 -0.979 -1.044 1.00 0.00 H new ATOM 0 HA ILE A 12 0.699 -1.706 -3.448 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.912 -0.395 -3.663 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.588 -3.054 -2.265 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.471 -1.642 -1.718 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.233 -2.164 -5.341 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.723 -1.260 -5.601 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.673 -2.883 -4.874 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.021 -3.356 -2.602 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.070 -1.892 -3.612 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.174 -3.326 -4.167 1.00 0.00 H new ATOM 207 N LEU A 13 0.109 1.305 -2.351 1.00 0.00 N ATOM 208 CA LEU A 13 0.499 2.698 -2.494 1.00 0.00 C ATOM 209 C LEU A 13 1.961 2.859 -2.074 1.00 0.00 C ATOM 210 O LEU A 13 2.668 3.723 -2.591 1.00 0.00 O ATOM 211 CB LEU A 13 -0.465 3.605 -1.726 1.00 0.00 C ATOM 212 CG LEU A 13 0.142 4.399 -0.566 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.689 5.743 -1.051 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.869 4.567 0.570 1.00 0.00 C ATOM 0 H LEU A 13 -0.466 1.104 -1.533 1.00 0.00 H new ATOM 0 HA LEU A 13 0.430 3.008 -3.537 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.909 4.309 -2.430 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.277 2.991 -1.335 1.00 0.00 H new ATOM 0 HG LEU A 13 0.984 3.834 -0.166 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.115 6.288 -0.208 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.462 5.572 -1.800 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.119 6.328 -1.490 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.413 5.134 1.382 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.745 5.101 0.201 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.170 3.586 0.937 1.00 0.00 H new ATOM 226 N VAL A 14 2.372 2.013 -1.141 1.00 0.00 N ATOM 227 CA VAL A 14 3.738 2.051 -0.646 1.00 0.00 C ATOM 228 C VAL A 14 4.699 1.716 -1.789 1.00 0.00 C ATOM 229 O VAL A 14 5.631 2.471 -2.063 1.00 0.00 O ATOM 230 CB VAL A 14 3.886 1.114 0.554 1.00 0.00 C ATOM 231 CG1 VAL A 14 4.372 -0.268 0.114 1.00 0.00 C ATOM 232 CG2 VAL A 14 4.821 1.713 1.606 1.00 0.00 C ATOM 0 H VAL A 14 1.783 1.297 -0.715 1.00 0.00 H new ATOM 0 HA VAL A 14 3.989 3.051 -0.293 1.00 0.00 H new ATOM 0 HB VAL A 14 2.902 0.995 1.008 1.00 0.00 H new ATOM 0 HG11 VAL A 14 4.469 -0.914 0.986 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.654 -0.702 -0.581 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.341 -0.174 -0.377 1.00 0.00 H new ATOM 0 HG21 VAL A 14 4.908 1.027 2.448 1.00 0.00 H new ATOM 0 HG22 VAL A 14 5.805 1.876 1.167 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.416 2.664 1.953 1.00 0.00 H new ATOM 242 N GLN A 15 4.440 0.583 -2.424 1.00 0.00 N ATOM 243 CA GLN A 15 5.270 0.138 -3.531 1.00 0.00 C ATOM 244 C GLN A 15 5.345 1.223 -4.608 1.00 0.00 C ATOM 245 O GLN A 15 6.376 1.388 -5.256 1.00 0.00 O ATOM 246 CB GLN A 15 4.750 -1.177 -4.113 1.00 0.00 C ATOM 247 CG GLN A 15 5.893 -2.172 -4.329 1.00 0.00 C ATOM 248 CD GLN A 15 6.437 -2.679 -2.993 1.00 0.00 C ATOM 249 OE1 GLN A 15 5.998 -2.286 -1.924 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.415 -3.573 -3.111 1.00 0.00 N ATOM 0 H GLN A 15 3.667 -0.041 -2.193 1.00 0.00 H new ATOM 0 HA GLN A 15 6.277 -0.043 -3.154 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.010 -1.609 -3.440 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.246 -0.985 -5.060 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.540 -3.014 -4.925 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.694 -1.695 -4.894 1.00 0.00 H new ATOM 0 HE21 GLN A 15 7.736 -3.859 -4.036 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.844 -3.973 -2.276 1.00 0.00 H new ATOM 259 N ALA A 16 4.238 1.934 -4.764 1.00 0.00 N ATOM 260 CA ALA A 16 4.165 2.998 -5.750 1.00 0.00 C ATOM 261 C ALA A 16 5.258 4.029 -5.463 1.00 0.00 C ATOM 262 O ALA A 16 5.934 4.494 -6.379 1.00 0.00 O ATOM 263 CB ALA A 16 2.764 3.613 -5.736 1.00 0.00 C ATOM 0 H ALA A 16 3.384 1.794 -4.224 1.00 0.00 H new ATOM 0 HA ALA A 16 4.338 2.605 -6.752 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.710 4.411 -6.476 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.027 2.846 -5.975 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.555 4.020 -4.747 1.00 0.00 H new ATOM 269 N ASN A 17 5.396 4.358 -4.188 1.00 0.00 N ATOM 270 CA ASN A 17 6.395 5.326 -3.768 1.00 0.00 C ATOM 271 C ASN A 17 7.729 4.612 -3.543 1.00 0.00 C ATOM 272 O ASN A 17 8.749 5.001 -4.110 1.00 0.00 O ATOM 273 CB ASN A 17 5.992 5.999 -2.454 1.00 0.00 C ATOM 274 CG ASN A 17 6.400 7.474 -2.446 1.00 0.00 C ATOM 275 OD1 ASN A 17 7.505 7.841 -2.809 1.00 0.00 O ATOM 276 ND2 ASN A 17 5.448 8.296 -2.012 1.00 0.00 N ATOM 0 H ASN A 17 4.832 3.971 -3.431 1.00 0.00 H new ATOM 0 HA ASN A 17 6.481 6.081 -4.549 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.914 5.915 -2.314 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.463 5.483 -1.617 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.622 9.300 -1.968 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.544 7.922 -1.723 1.00 0.00 H new ATOM 283 N GLU A 18 7.678 3.579 -2.715 1.00 0.00 N ATOM 284 CA GLU A 18 8.871 2.806 -2.409 1.00 0.00 C ATOM 285 C GLU A 18 9.537 2.325 -3.700 1.00 0.00 C ATOM 286 O GLU A 18 10.699 1.922 -3.689 1.00 0.00 O ATOM 287 CB GLU A 18 8.538 1.628 -1.491 1.00 0.00 C ATOM 288 CG GLU A 18 8.936 1.931 -0.045 1.00 0.00 C ATOM 289 CD GLU A 18 10.003 0.952 0.447 1.00 0.00 C ATOM 290 OE1 GLU A 18 9.773 -0.267 0.286 1.00 0.00 O ATOM 291 OE2 GLU A 18 11.025 1.443 0.973 1.00 0.00 O ATOM 0 H GLU A 18 6.830 3.259 -2.247 1.00 0.00 H new ATOM 0 HA GLU A 18 9.573 3.450 -1.880 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.470 1.414 -1.541 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.059 0.735 -1.836 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.313 2.951 0.026 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.058 1.870 0.598 1.00 0.00 H new ATOM 299 N ALA A 19 8.773 2.383 -4.781 1.00 0.00 N ATOM 300 CA ALA A 19 9.276 1.959 -6.076 1.00 0.00 C ATOM 301 C ALA A 19 10.396 2.903 -6.518 1.00 0.00 C ATOM 302 O ALA A 19 11.428 2.456 -7.017 1.00 0.00 O ATOM 303 CB ALA A 19 8.122 1.913 -7.081 1.00 0.00 C ATOM 0 H ALA A 19 7.809 2.717 -4.786 1.00 0.00 H new ATOM 0 HA ALA A 19 9.696 0.955 -6.015 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.499 1.595 -8.053 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.367 1.207 -6.736 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.678 2.904 -7.171 1.00 0.00 H new ATOM 309 N GLU A 20 10.155 4.190 -6.319 1.00 0.00 N ATOM 310 CA GLU A 20 11.131 5.200 -6.690 1.00 0.00 C ATOM 311 C GLU A 20 12.253 5.262 -5.652 1.00 0.00 C ATOM 312 O GLU A 20 13.380 4.852 -5.926 1.00 0.00 O ATOM 313 CB GLU A 20 10.467 6.568 -6.861 1.00 0.00 C ATOM 314 CG GLU A 20 11.429 7.567 -7.507 1.00 0.00 C ATOM 315 CD GLU A 20 10.935 9.003 -7.319 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.144 9.449 -8.177 1.00 0.00 O ATOM 317 OE2 GLU A 20 11.359 9.623 -6.319 1.00 0.00 O ATOM 0 H GLU A 20 9.298 4.557 -5.905 1.00 0.00 H new ATOM 0 HA GLU A 20 11.566 4.921 -7.650 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.573 6.468 -7.477 1.00 0.00 H new ATOM 0 HB3 GLU A 20 10.145 6.944 -5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.421 7.459 -7.067 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.526 7.348 -8.570 1.00 0.00 H new ATOM 325 N THR A 21 11.905 5.777 -4.482 1.00 0.00 N ATOM 326 CA THR A 21 12.869 5.897 -3.401 1.00 0.00 C ATOM 327 C THR A 21 13.822 4.701 -3.402 1.00 0.00 C ATOM 328 O THR A 21 13.437 3.595 -3.026 1.00 0.00 O ATOM 329 CB THR A 21 12.094 6.057 -2.092 1.00 0.00 C ATOM 330 OG1 THR A 21 12.418 7.374 -1.654 1.00 0.00 O ATOM 331 CG2 THR A 21 12.629 5.151 -0.980 1.00 0.00 C ATOM 0 H THR A 21 10.969 6.116 -4.259 1.00 0.00 H new ATOM 0 HA THR A 21 13.501 6.776 -3.530 1.00 0.00 H new ATOM 0 HB THR A 21 11.041 5.836 -2.265 1.00 0.00 H new ATOM 0 HG1 THR A 21 11.955 7.561 -0.811 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.044 5.304 -0.073 1.00 0.00 H new ATOM 0 HG22 THR A 21 12.551 4.109 -1.291 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.673 5.394 -0.783 1.00 0.00 H new ATOM 339 N THR A 22 15.050 4.962 -3.827 1.00 0.00 N ATOM 340 CA THR A 22 16.062 3.921 -3.881 1.00 0.00 C ATOM 341 C THR A 22 17.331 4.373 -3.155 1.00 0.00 C ATOM 342 O THR A 22 17.749 5.523 -3.286 1.00 0.00 O ATOM 343 CB THR A 22 16.295 3.565 -5.350 1.00 0.00 C ATOM 344 OG1 THR A 22 17.270 2.526 -5.304 1.00 0.00 O ATOM 345 CG2 THR A 22 16.985 4.690 -6.123 1.00 0.00 C ATOM 0 H THR A 22 15.367 5.881 -4.137 1.00 0.00 H new ATOM 0 HA THR A 22 15.733 3.021 -3.362 1.00 0.00 H new ATOM 0 HB THR A 22 15.341 3.332 -5.823 1.00 0.00 H new ATOM 0 HG1 THR A 22 17.479 2.233 -6.216 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.126 4.385 -7.160 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.367 5.587 -6.089 1.00 0.00 H new ATOM 0 HG23 THR A 22 17.954 4.900 -5.671 1.00 0.00 H new ATOM 353 N THR A 23 17.909 3.445 -2.407 1.00 0.00 N ATOM 354 CA THR A 23 19.122 3.734 -1.662 1.00 0.00 C ATOM 355 C THR A 23 20.297 3.949 -2.618 1.00 0.00 C ATOM 356 O THR A 23 21.271 3.197 -2.589 1.00 0.00 O ATOM 357 CB THR A 23 19.349 2.593 -0.667 1.00 0.00 C ATOM 358 OG1 THR A 23 20.389 3.071 0.180 1.00 0.00 O ATOM 359 CG2 THR A 23 19.949 1.351 -1.328 1.00 0.00 C ATOM 0 H THR A 23 17.560 2.493 -2.301 1.00 0.00 H new ATOM 0 HA THR A 23 19.028 4.662 -1.099 1.00 0.00 H new ATOM 0 HB THR A 23 18.403 2.332 -0.194 1.00 0.00 H new ATOM 0 HG1 THR A 23 20.598 2.393 0.856 1.00 0.00 H new ATOM 0 HG21 THR A 23 20.090 0.572 -0.579 1.00 0.00 H new ATOM 0 HG22 THR A 23 19.274 0.990 -2.104 1.00 0.00 H new ATOM 0 HG23 THR A 23 20.911 1.605 -1.773 1.00 0.00 H new ATOM 367 N ALA A 24 20.167 4.978 -3.442 1.00 0.00 N ATOM 368 CA ALA A 24 21.207 5.301 -4.404 1.00 0.00 C ATOM 369 C ALA A 24 21.810 6.664 -4.059 1.00 0.00 C ATOM 370 O ALA A 24 22.973 6.751 -3.669 1.00 0.00 O ATOM 371 CB ALA A 24 20.623 5.263 -5.817 1.00 0.00 C ATOM 0 H ALA A 24 19.358 5.599 -3.463 1.00 0.00 H new ATOM 0 HA ALA A 24 22.010 4.566 -4.363 1.00 0.00 H new ATOM 0 HB1 ALA A 24 21.402 5.505 -6.539 1.00 0.00 H new ATOM 0 HB2 ALA A 24 20.234 4.266 -6.023 1.00 0.00 H new ATOM 0 HB3 ALA A 24 19.816 5.991 -5.897 1.00 0.00 H new ATOM 377 N SER A 25 20.992 7.694 -4.214 1.00 0.00 N ATOM 378 CA SER A 25 21.430 9.049 -3.924 1.00 0.00 C ATOM 379 C SER A 25 22.270 9.064 -2.645 1.00 0.00 C ATOM 380 O SER A 25 23.001 10.020 -2.389 1.00 0.00 O ATOM 381 CB SER A 25 20.237 9.996 -3.786 1.00 0.00 C ATOM 382 OG SER A 25 20.314 10.784 -2.601 1.00 0.00 O ATOM 0 H SER A 25 20.027 7.618 -4.537 1.00 0.00 H new ATOM 0 HA SER A 25 22.041 9.397 -4.757 1.00 0.00 H new ATOM 0 HB2 SER A 25 20.193 10.652 -4.655 1.00 0.00 H new ATOM 0 HB3 SER A 25 19.314 9.417 -3.777 1.00 0.00 H new ATOM 0 HG SER A 25 19.535 11.376 -2.551 1.00 0.00 H new TER 388 SER A 25