USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=5 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.196 K(o=-0.2,f=-2.9!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00309) USER MOD Single : A 15 GLN : amide:sc= -0.14 X(o=-0.14,f=-0.28) USER MOD Single : A 17 ASN : amide:sc=-0.00031 X(o=-0.00031,f=-0.056) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.148 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 55:sc= 1.01 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -18.667 -7.240 6.780 1.00 0.00 N ATOM 2 CA ALA A 1 -17.284 -7.316 7.217 1.00 0.00 C ATOM 3 C ALA A 1 -16.363 -7.218 5.999 1.00 0.00 C ATOM 4 O ALA A 1 -15.622 -8.154 5.699 1.00 0.00 O ATOM 5 CB ALA A 1 -17.067 -8.606 8.010 1.00 0.00 C ATOM 0 H1 ALA A 1 -19.296 -7.306 7.606 1.00 0.00 H new ATOM 0 H2 ALA A 1 -18.828 -6.335 6.294 1.00 0.00 H new ATOM 0 H3 ALA A 1 -18.868 -8.024 6.127 1.00 0.00 H new ATOM 0 HA ALA A 1 -17.045 -6.484 7.879 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -16.029 -8.662 8.337 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -17.723 -8.613 8.881 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -17.295 -9.464 7.378 1.00 0.00 H new ATOM 11 N LYS A 2 -16.438 -6.077 5.330 1.00 0.00 N ATOM 12 CA LYS A 2 -15.621 -5.845 4.151 1.00 0.00 C ATOM 13 C LYS A 2 -15.324 -4.350 4.027 1.00 0.00 C ATOM 14 O LYS A 2 -15.559 -3.587 4.963 1.00 0.00 O ATOM 15 CB LYS A 2 -16.286 -6.445 2.910 1.00 0.00 C ATOM 16 CG LYS A 2 -16.966 -7.775 3.242 1.00 0.00 C ATOM 17 CD LYS A 2 -17.669 -8.354 2.012 1.00 0.00 C ATOM 18 CE LYS A 2 -19.113 -8.739 2.336 1.00 0.00 C ATOM 19 NZ LYS A 2 -19.920 -8.811 1.098 1.00 0.00 N ATOM 0 H LYS A 2 -17.052 -5.303 5.582 1.00 0.00 H new ATOM 0 HA LYS A 2 -14.662 -6.354 4.247 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.022 -5.745 2.513 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.539 -6.599 2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -16.225 -8.485 3.609 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -17.690 -7.627 4.043 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -17.657 -7.623 1.204 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -17.126 -9.230 1.657 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -19.133 -9.702 2.847 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -19.547 -8.007 3.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -20.898 -9.074 1.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -19.915 -7.884 0.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -19.515 -9.526 0.461 1.00 0.00 H new ATOM 33 N VAL A 3 -14.812 -3.975 2.864 1.00 0.00 N ATOM 34 CA VAL A 3 -14.481 -2.584 2.607 1.00 0.00 C ATOM 35 C VAL A 3 -13.180 -2.231 3.330 1.00 0.00 C ATOM 36 O VAL A 3 -12.924 -1.064 3.620 1.00 0.00 O ATOM 37 CB VAL A 3 -15.651 -1.684 3.008 1.00 0.00 C ATOM 38 CG1 VAL A 3 -15.531 -0.304 2.358 1.00 0.00 C ATOM 39 CG2 VAL A 3 -16.991 -2.338 2.661 1.00 0.00 C ATOM 0 H VAL A 3 -14.618 -4.610 2.090 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.315 -2.422 1.542 1.00 0.00 H new ATOM 0 HB VAL A 3 -15.613 -1.549 4.089 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -16.376 0.315 2.660 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.602 0.169 2.677 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -15.530 -0.412 1.273 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -17.806 -1.677 2.957 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -17.041 -2.518 1.587 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -17.082 -3.286 3.192 1.00 0.00 H new ATOM 49 N ASN A 4 -12.392 -3.261 3.600 1.00 0.00 N ATOM 50 CA ASN A 4 -11.124 -3.075 4.284 1.00 0.00 C ATOM 51 C ASN A 4 -9.983 -3.180 3.270 1.00 0.00 C ATOM 52 O ASN A 4 -9.244 -4.164 3.262 1.00 0.00 O ATOM 53 CB ASN A 4 -10.910 -4.150 5.350 1.00 0.00 C ATOM 54 CG ASN A 4 -10.003 -3.638 6.472 1.00 0.00 C ATOM 55 OD1 ASN A 4 -9.675 -2.466 6.552 1.00 0.00 O ATOM 56 ND2 ASN A 4 -9.619 -4.579 7.329 1.00 0.00 N ATOM 0 H ASN A 4 -12.607 -4.228 3.357 1.00 0.00 H new ATOM 0 HA ASN A 4 -11.138 -2.094 4.760 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -11.872 -4.452 5.765 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -10.466 -5.035 4.895 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -9.012 -4.338 8.113 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -9.931 -5.542 7.203 1.00 0.00 H new ATOM 63 N ILE A 5 -9.874 -2.154 2.439 1.00 0.00 N ATOM 64 CA ILE A 5 -8.835 -2.120 1.425 1.00 0.00 C ATOM 65 C ILE A 5 -7.952 -0.890 1.647 1.00 0.00 C ATOM 66 O ILE A 5 -6.939 -0.718 0.970 1.00 0.00 O ATOM 67 CB ILE A 5 -9.451 -2.189 0.025 1.00 0.00 C ATOM 68 CG1 ILE A 5 -8.905 -3.387 -0.754 1.00 0.00 C ATOM 69 CG2 ILE A 5 -9.249 -0.874 -0.729 1.00 0.00 C ATOM 70 CD1 ILE A 5 -9.357 -4.705 -0.120 1.00 0.00 C ATOM 0 H ILE A 5 -10.489 -1.340 2.448 1.00 0.00 H new ATOM 0 HA ILE A 5 -8.191 -2.995 1.510 1.00 0.00 H new ATOM 0 HB ILE A 5 -10.526 -2.336 0.131 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -9.248 -3.340 -1.788 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.816 -3.345 -0.777 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -9.696 -0.951 -1.720 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -9.724 -0.062 -0.178 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -8.183 -0.671 -0.827 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -8.955 -5.541 -0.693 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -8.992 -4.759 0.906 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -10.446 -4.755 -0.121 1.00 0.00 H new ATOM 82 N LYS A 6 -8.368 -0.066 2.598 1.00 0.00 N ATOM 83 CA LYS A 6 -7.627 1.142 2.918 1.00 0.00 C ATOM 84 C LYS A 6 -6.218 0.764 3.380 1.00 0.00 C ATOM 85 O LYS A 6 -5.242 1.408 2.999 1.00 0.00 O ATOM 86 CB LYS A 6 -8.399 1.991 3.928 1.00 0.00 C ATOM 87 CG LYS A 6 -7.676 3.313 4.199 1.00 0.00 C ATOM 88 CD LYS A 6 -8.388 4.113 5.292 1.00 0.00 C ATOM 89 CE LYS A 6 -9.745 4.622 4.804 1.00 0.00 C ATOM 90 NZ LYS A 6 -9.893 6.065 5.096 1.00 0.00 N ATOM 0 H LYS A 6 -9.209 -0.211 3.157 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.514 1.767 2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.401 2.191 3.549 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.515 1.438 4.860 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.648 3.114 4.500 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -7.631 3.902 3.283 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.526 3.487 6.174 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.767 4.956 5.594 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.840 4.450 3.732 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.545 4.063 5.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.820 6.394 4.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -9.823 6.221 6.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.140 6.596 4.613 1.00 0.00 H new ATOM 104 N PRO A 7 -6.156 -0.307 4.216 1.00 0.00 N ATOM 105 CA PRO A 7 -4.883 -0.779 4.735 1.00 0.00 C ATOM 106 C PRO A 7 -4.098 -1.530 3.659 1.00 0.00 C ATOM 107 O PRO A 7 -2.875 -1.414 3.583 1.00 0.00 O ATOM 108 CB PRO A 7 -5.243 -1.653 5.926 1.00 0.00 C ATOM 109 CG PRO A 7 -6.709 -2.013 5.750 1.00 0.00 C ATOM 110 CD PRO A 7 -7.291 -1.094 4.689 1.00 0.00 C ATOM 0 HA PRO A 7 -4.225 0.035 5.040 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -4.622 -2.548 5.956 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -5.081 -1.121 6.864 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -6.813 -3.056 5.450 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.246 -1.897 6.691 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.744 -1.663 3.877 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.071 -0.455 5.103 1.00 0.00 H new ATOM 118 N LEU A 8 -4.831 -2.283 2.852 1.00 0.00 N ATOM 119 CA LEU A 8 -4.217 -3.052 1.782 1.00 0.00 C ATOM 120 C LEU A 8 -3.698 -2.097 0.706 1.00 0.00 C ATOM 121 O LEU A 8 -2.592 -2.272 0.198 1.00 0.00 O ATOM 122 CB LEU A 8 -5.192 -4.105 1.253 1.00 0.00 C ATOM 123 CG LEU A 8 -4.650 -5.532 1.152 1.00 0.00 C ATOM 124 CD1 LEU A 8 -5.592 -6.527 1.833 1.00 0.00 C ATOM 125 CD2 LEU A 8 -4.371 -5.912 -0.304 1.00 0.00 C ATOM 0 H LEU A 8 -5.845 -2.377 2.917 1.00 0.00 H new ATOM 0 HA LEU A 8 -3.357 -3.607 2.156 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -6.069 -4.116 1.900 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -5.529 -3.795 0.264 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.699 -5.573 1.683 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -5.183 -7.533 1.746 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -5.696 -6.267 2.886 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -6.569 -6.490 1.352 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.987 -6.931 -0.347 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -5.294 -5.848 -0.880 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.633 -5.228 -0.724 1.00 0.00 H new ATOM 137 N GLU A 9 -4.522 -1.108 0.390 1.00 0.00 N ATOM 138 CA GLU A 9 -4.159 -0.126 -0.617 1.00 0.00 C ATOM 139 C GLU A 9 -2.762 0.429 -0.338 1.00 0.00 C ATOM 140 O GLU A 9 -2.007 0.718 -1.266 1.00 0.00 O ATOM 141 CB GLU A 9 -5.195 0.999 -0.683 1.00 0.00 C ATOM 142 CG GLU A 9 -6.058 0.877 -1.940 1.00 0.00 C ATOM 143 CD GLU A 9 -5.884 2.100 -2.845 1.00 0.00 C ATOM 144 OE1 GLU A 9 -6.271 3.199 -2.392 1.00 0.00 O ATOM 145 OE2 GLU A 9 -5.370 1.906 -3.967 1.00 0.00 O ATOM 0 H GLU A 9 -5.439 -0.966 0.814 1.00 0.00 H new ATOM 0 HA GLU A 9 -4.144 -0.619 -1.589 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -5.830 0.966 0.203 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -4.689 1.965 -0.677 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -5.786 -0.026 -2.486 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -7.106 0.775 -1.658 1.00 0.00 H new ATOM 153 N ASP A 10 -2.459 0.564 0.945 1.00 0.00 N ATOM 154 CA ASP A 10 -1.165 1.082 1.358 1.00 0.00 C ATOM 155 C ASP A 10 -0.058 0.210 0.759 1.00 0.00 C ATOM 156 O ASP A 10 0.822 0.712 0.061 1.00 0.00 O ATOM 157 CB ASP A 10 -1.020 1.049 2.881 1.00 0.00 C ATOM 158 CG ASP A 10 -0.338 2.275 3.491 1.00 0.00 C ATOM 159 OD1 ASP A 10 -1.069 3.085 4.101 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.898 2.375 3.332 1.00 0.00 O ATOM 0 H ASP A 10 -3.087 0.324 1.712 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.086 2.112 1.010 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -2.011 0.945 3.323 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -0.453 0.161 3.158 1.00 0.00 H new ATOM 166 N LYS A 11 -0.139 -1.079 1.054 1.00 0.00 N ATOM 167 CA LYS A 11 0.844 -2.023 0.554 1.00 0.00 C ATOM 168 C LYS A 11 1.049 -1.795 -0.946 1.00 0.00 C ATOM 169 O LYS A 11 2.097 -2.135 -1.491 1.00 0.00 O ATOM 170 CB LYS A 11 0.440 -3.456 0.908 1.00 0.00 C ATOM 171 CG LYS A 11 1.447 -4.464 0.348 1.00 0.00 C ATOM 172 CD LYS A 11 1.313 -4.588 -1.171 1.00 0.00 C ATOM 173 CE LYS A 11 1.085 -6.043 -1.584 1.00 0.00 C ATOM 174 NZ LYS A 11 2.301 -6.849 -1.338 1.00 0.00 N ATOM 0 H LYS A 11 -0.871 -1.491 1.633 1.00 0.00 H new ATOM 0 HA LYS A 11 1.808 -1.859 1.036 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.377 -3.563 1.991 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.552 -3.667 0.509 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.460 -4.151 0.603 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.288 -5.438 0.811 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.482 -3.973 -1.518 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.214 -4.207 -1.652 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.247 -6.459 -1.025 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.818 -6.090 -2.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.140 -7.826 -1.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.100 -6.441 -1.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.519 -6.847 -0.321 1.00 0.00 H new ATOM 188 N ILE A 12 0.031 -1.220 -1.568 1.00 0.00 N ATOM 189 CA ILE A 12 0.086 -0.941 -2.993 1.00 0.00 C ATOM 190 C ILE A 12 0.567 0.495 -3.209 1.00 0.00 C ATOM 191 O ILE A 12 1.278 0.777 -4.172 1.00 0.00 O ATOM 192 CB ILE A 12 -1.261 -1.244 -3.651 1.00 0.00 C ATOM 193 CG1 ILE A 12 -2.119 -2.140 -2.754 1.00 0.00 C ATOM 194 CG2 ILE A 12 -1.069 -1.845 -5.045 1.00 0.00 C ATOM 195 CD1 ILE A 12 -3.353 -2.646 -3.504 1.00 0.00 C ATOM 0 H ILE A 12 -0.837 -0.940 -1.112 1.00 0.00 H new ATOM 0 HA ILE A 12 0.807 -1.596 -3.482 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.798 -0.304 -3.778 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -1.527 -2.987 -2.407 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.429 -1.584 -1.869 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.043 -2.051 -5.490 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -0.525 -1.140 -5.673 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -0.503 -2.773 -4.966 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -3.945 -3.280 -2.844 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -3.955 -1.797 -3.828 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -3.039 -3.222 -4.375 1.00 0.00 H new ATOM 207 N LEU A 13 0.158 1.366 -2.299 1.00 0.00 N ATOM 208 CA LEU A 13 0.537 2.766 -2.378 1.00 0.00 C ATOM 209 C LEU A 13 2.002 2.918 -1.962 1.00 0.00 C ATOM 210 O LEU A 13 2.716 3.769 -2.489 1.00 0.00 O ATOM 211 CB LEU A 13 -0.426 3.630 -1.560 1.00 0.00 C ATOM 212 CG LEU A 13 0.182 4.362 -0.362 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.732 5.729 -0.776 1.00 0.00 C ATOM 214 CD2 LEU A 13 -0.828 4.472 0.782 1.00 0.00 C ATOM 0 H LEU A 13 -0.433 1.129 -1.502 1.00 0.00 H new ATOM 0 HA LEU A 13 0.457 3.124 -3.404 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.872 4.370 -2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.236 2.995 -1.200 1.00 0.00 H new ATOM 0 HG LEU A 13 1.024 3.775 0.007 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.158 6.228 0.094 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.505 5.596 -1.533 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.075 6.337 -1.184 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.371 4.996 1.621 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.704 5.025 0.442 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -1.129 3.473 1.099 1.00 0.00 H new ATOM 226 N VAL A 14 2.407 2.077 -1.020 1.00 0.00 N ATOM 227 CA VAL A 14 3.774 2.107 -0.529 1.00 0.00 C ATOM 228 C VAL A 14 4.729 1.743 -1.667 1.00 0.00 C ATOM 229 O VAL A 14 5.625 2.517 -2.001 1.00 0.00 O ATOM 230 CB VAL A 14 3.912 1.185 0.685 1.00 0.00 C ATOM 231 CG1 VAL A 14 5.356 1.161 1.192 1.00 0.00 C ATOM 232 CG2 VAL A 14 2.946 1.596 1.798 1.00 0.00 C ATOM 0 H VAL A 14 1.812 1.372 -0.585 1.00 0.00 H new ATOM 0 HA VAL A 14 4.038 3.110 -0.193 1.00 0.00 H new ATOM 0 HB VAL A 14 3.650 0.175 0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 14 5.428 0.499 2.055 1.00 0.00 H new ATOM 0 HG12 VAL A 14 6.013 0.799 0.401 1.00 0.00 H new ATOM 0 HG13 VAL A 14 5.657 2.168 1.481 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.064 0.925 2.649 1.00 0.00 H new ATOM 0 HG22 VAL A 14 3.163 2.618 2.109 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.922 1.538 1.430 1.00 0.00 H new ATOM 242 N GLN A 15 4.505 0.566 -2.232 1.00 0.00 N ATOM 243 CA GLN A 15 5.335 0.090 -3.326 1.00 0.00 C ATOM 244 C GLN A 15 5.363 1.120 -4.456 1.00 0.00 C ATOM 245 O GLN A 15 6.385 1.291 -5.120 1.00 0.00 O ATOM 246 CB GLN A 15 4.848 -1.268 -3.833 1.00 0.00 C ATOM 247 CG GLN A 15 6.019 -2.234 -4.027 1.00 0.00 C ATOM 248 CD GLN A 15 6.589 -2.682 -2.679 1.00 0.00 C ATOM 249 OE1 GLN A 15 5.876 -3.115 -1.789 1.00 0.00 O ATOM 250 NE2 GLN A 15 7.909 -2.555 -2.581 1.00 0.00 N ATOM 0 H GLN A 15 3.760 -0.073 -1.953 1.00 0.00 H new ATOM 0 HA GLN A 15 6.352 -0.042 -2.955 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.137 -1.691 -3.124 1.00 0.00 H new ATOM 0 HB3 GLN A 15 4.318 -1.139 -4.777 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.687 -3.104 -4.593 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.800 -1.751 -4.614 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.445 -2.185 -3.366 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.385 -2.828 -1.721 1.00 0.00 H new ATOM 259 N ALA A 16 4.229 1.780 -4.642 1.00 0.00 N ATOM 260 CA ALA A 16 4.111 2.789 -5.681 1.00 0.00 C ATOM 261 C ALA A 16 5.170 3.870 -5.459 1.00 0.00 C ATOM 262 O ALA A 16 5.823 4.307 -6.405 1.00 0.00 O ATOM 263 CB ALA A 16 2.690 3.357 -5.682 1.00 0.00 C ATOM 0 H ALA A 16 3.383 1.635 -4.090 1.00 0.00 H new ATOM 0 HA ALA A 16 4.288 2.351 -6.663 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.601 4.114 -6.461 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.978 2.554 -5.873 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.478 3.808 -4.713 1.00 0.00 H new ATOM 269 N ASN A 17 5.309 4.269 -4.204 1.00 0.00 N ATOM 270 CA ASN A 17 6.277 5.291 -3.846 1.00 0.00 C ATOM 271 C ASN A 17 7.637 4.634 -3.600 1.00 0.00 C ATOM 272 O ASN A 17 8.638 5.028 -4.197 1.00 0.00 O ATOM 273 CB ASN A 17 5.864 6.016 -2.563 1.00 0.00 C ATOM 274 CG ASN A 17 6.217 7.504 -2.637 1.00 0.00 C ATOM 275 OD1 ASN A 17 7.310 7.890 -3.015 1.00 0.00 O ATOM 276 ND2 ASN A 17 5.233 8.313 -2.254 1.00 0.00 N ATOM 0 H ASN A 17 4.767 3.903 -3.422 1.00 0.00 H new ATOM 0 HA ASN A 17 6.329 6.008 -4.665 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.792 5.900 -2.404 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.364 5.562 -1.707 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.370 9.324 -2.266 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.342 7.923 -1.949 1.00 0.00 H new ATOM 283 N GLU A 18 7.630 3.644 -2.719 1.00 0.00 N ATOM 284 CA GLU A 18 8.851 2.929 -2.388 1.00 0.00 C ATOM 285 C GLU A 18 9.522 2.406 -3.659 1.00 0.00 C ATOM 286 O GLU A 18 10.698 2.045 -3.642 1.00 0.00 O ATOM 287 CB GLU A 18 8.569 1.789 -1.408 1.00 0.00 C ATOM 288 CG GLU A 18 8.975 2.177 0.016 1.00 0.00 C ATOM 289 CD GLU A 18 10.081 1.260 0.540 1.00 0.00 C ATOM 290 OE1 GLU A 18 10.805 0.700 -0.312 1.00 0.00 O ATOM 291 OE2 GLU A 18 10.178 1.138 1.781 1.00 0.00 O ATOM 0 H GLU A 18 6.799 3.320 -2.225 1.00 0.00 H new ATOM 0 HA GLU A 18 9.535 3.624 -1.900 1.00 0.00 H new ATOM 0 HB2 GLU A 18 7.509 1.538 -1.432 1.00 0.00 H new ATOM 0 HB3 GLU A 18 9.115 0.897 -1.715 1.00 0.00 H new ATOM 0 HG2 GLU A 18 9.318 3.212 0.031 1.00 0.00 H new ATOM 0 HG3 GLU A 18 8.108 2.119 0.674 1.00 0.00 H new ATOM 299 N ALA A 19 8.745 2.381 -4.733 1.00 0.00 N ATOM 300 CA ALA A 19 9.250 1.908 -6.010 1.00 0.00 C ATOM 301 C ALA A 19 10.333 2.866 -6.512 1.00 0.00 C ATOM 302 O ALA A 19 11.372 2.430 -7.005 1.00 0.00 O ATOM 303 CB ALA A 19 8.090 1.771 -6.999 1.00 0.00 C ATOM 0 H ALA A 19 7.770 2.681 -4.744 1.00 0.00 H new ATOM 0 HA ALA A 19 9.705 0.923 -5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.469 1.416 -7.957 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.362 1.059 -6.610 1.00 0.00 H new ATOM 0 HB3 ALA A 19 7.611 2.741 -7.135 1.00 0.00 H new ATOM 309 N GLU A 20 10.052 4.153 -6.369 1.00 0.00 N ATOM 310 CA GLU A 20 10.990 5.176 -6.803 1.00 0.00 C ATOM 311 C GLU A 20 12.130 5.313 -5.792 1.00 0.00 C ATOM 312 O GLU A 20 13.264 4.934 -6.075 1.00 0.00 O ATOM 313 CB GLU A 20 10.281 6.514 -7.014 1.00 0.00 C ATOM 314 CG GLU A 20 11.199 7.516 -7.718 1.00 0.00 C ATOM 315 CD GLU A 20 10.558 8.905 -7.770 1.00 0.00 C ATOM 316 OE1 GLU A 20 10.471 9.530 -6.691 1.00 0.00 O ATOM 317 OE2 GLU A 20 10.170 9.309 -8.887 1.00 0.00 O ATOM 0 H GLU A 20 9.189 4.511 -5.959 1.00 0.00 H new ATOM 0 HA GLU A 20 11.414 4.872 -7.760 1.00 0.00 H new ATOM 0 HB2 GLU A 20 9.379 6.362 -7.607 1.00 0.00 H new ATOM 0 HB3 GLU A 20 9.965 6.918 -6.052 1.00 0.00 H new ATOM 0 HG2 GLU A 20 12.153 7.571 -7.194 1.00 0.00 H new ATOM 0 HG3 GLU A 20 11.411 7.171 -8.730 1.00 0.00 H new ATOM 325 N THR A 21 11.787 5.857 -4.632 1.00 0.00 N ATOM 326 CA THR A 21 12.769 6.049 -3.577 1.00 0.00 C ATOM 327 C THR A 21 13.564 4.762 -3.349 1.00 0.00 C ATOM 328 O THR A 21 13.255 3.725 -3.931 1.00 0.00 O ATOM 329 CB THR A 21 12.031 6.538 -2.330 1.00 0.00 C ATOM 330 OG1 THR A 21 10.926 7.276 -2.846 1.00 0.00 O ATOM 331 CG2 THR A 21 12.835 7.573 -1.542 1.00 0.00 C ATOM 0 H THR A 21 10.844 6.170 -4.400 1.00 0.00 H new ATOM 0 HA THR A 21 13.506 6.803 -3.853 1.00 0.00 H new ATOM 0 HB THR A 21 11.804 5.688 -1.687 1.00 0.00 H new ATOM 0 HG1 THR A 21 10.392 7.628 -2.103 1.00 0.00 H new ATOM 0 HG21 THR A 21 12.266 7.887 -0.667 1.00 0.00 H new ATOM 0 HG22 THR A 21 13.779 7.133 -1.222 1.00 0.00 H new ATOM 0 HG23 THR A 21 13.034 8.438 -2.175 1.00 0.00 H new ATOM 339 N THR A 22 14.575 4.873 -2.499 1.00 0.00 N ATOM 340 CA THR A 22 15.417 3.732 -2.185 1.00 0.00 C ATOM 341 C THR A 22 14.761 2.864 -1.109 1.00 0.00 C ATOM 342 O THR A 22 14.643 3.281 0.042 1.00 0.00 O ATOM 343 CB THR A 22 16.796 4.258 -1.784 1.00 0.00 C ATOM 344 OG1 THR A 22 17.581 3.081 -1.614 1.00 0.00 O ATOM 345 CG2 THR A 22 16.795 4.909 -0.399 1.00 0.00 C ATOM 0 H THR A 22 14.829 5.736 -2.018 1.00 0.00 H new ATOM 0 HA THR A 22 15.540 3.082 -3.051 1.00 0.00 H new ATOM 0 HB THR A 22 17.137 4.981 -2.524 1.00 0.00 H new ATOM 0 HG1 THR A 22 18.493 3.330 -1.354 1.00 0.00 H new ATOM 0 HG21 THR A 22 17.798 5.265 -0.164 1.00 0.00 H new ATOM 0 HG22 THR A 22 16.101 5.749 -0.392 1.00 0.00 H new ATOM 0 HG23 THR A 22 16.486 4.177 0.347 1.00 0.00 H new ATOM 353 N THR A 23 14.353 1.674 -1.521 1.00 0.00 N ATOM 354 CA THR A 23 13.711 0.743 -0.607 1.00 0.00 C ATOM 355 C THR A 23 14.708 0.264 0.450 1.00 0.00 C ATOM 356 O THR A 23 15.080 -0.909 0.472 1.00 0.00 O ATOM 357 CB THR A 23 13.109 -0.393 -1.434 1.00 0.00 C ATOM 358 OG1 THR A 23 12.339 -1.138 -0.494 1.00 0.00 O ATOM 359 CG2 THR A 23 14.165 -1.388 -1.921 1.00 0.00 C ATOM 0 H THR A 23 14.454 1.332 -2.476 1.00 0.00 H new ATOM 0 HA THR A 23 12.904 1.223 -0.054 1.00 0.00 H new ATOM 0 HB THR A 23 12.581 0.024 -2.291 1.00 0.00 H new ATOM 0 HG1 THR A 23 11.699 -0.543 -0.051 1.00 0.00 H new ATOM 0 HG21 THR A 23 13.683 -2.174 -2.503 1.00 0.00 H new ATOM 0 HG22 THR A 23 14.893 -0.869 -2.544 1.00 0.00 H new ATOM 0 HG23 THR A 23 14.671 -1.830 -1.063 1.00 0.00 H new ATOM 367 N ALA A 24 15.113 1.194 1.302 1.00 0.00 N ATOM 368 CA ALA A 24 16.059 0.881 2.359 1.00 0.00 C ATOM 369 C ALA A 24 15.374 1.054 3.717 1.00 0.00 C ATOM 370 O ALA A 24 15.141 0.079 4.428 1.00 0.00 O ATOM 371 CB ALA A 24 17.298 1.765 2.214 1.00 0.00 C ATOM 0 H ALA A 24 14.803 2.165 1.282 1.00 0.00 H new ATOM 0 HA ALA A 24 16.389 -0.155 2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 24 18.008 1.530 3.007 1.00 0.00 H new ATOM 0 HB2 ALA A 24 17.763 1.583 1.245 1.00 0.00 H new ATOM 0 HB3 ALA A 24 17.008 2.813 2.286 1.00 0.00 H new ATOM 377 N SER A 25 15.073 2.305 4.037 1.00 0.00 N ATOM 378 CA SER A 25 14.420 2.619 5.296 1.00 0.00 C ATOM 379 C SER A 25 13.347 1.573 5.605 1.00 0.00 C ATOM 380 O SER A 25 12.405 1.399 4.834 1.00 0.00 O ATOM 381 CB SER A 25 13.804 4.019 5.263 1.00 0.00 C ATOM 382 OG SER A 25 14.148 4.780 6.417 1.00 0.00 O ATOM 0 H SER A 25 15.270 3.112 3.446 1.00 0.00 H new ATOM 0 HA SER A 25 15.172 2.601 6.085 1.00 0.00 H new ATOM 0 HB2 SER A 25 14.142 4.543 4.369 1.00 0.00 H new ATOM 0 HB3 SER A 25 12.719 3.936 5.193 1.00 0.00 H new ATOM 0 HG SER A 25 13.737 5.668 6.358 1.00 0.00 H new TER 388 SER A 25