USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=7 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+ -177:sc= -1.15 (180deg=-1.18) USER MOD Single : A 2 LYS NZ :NH3+ 174:sc= -2.52! (180deg=-2.67!) USER MOD Single : A 4 ASN : amide:sc= -0.121 X(o=-0.12,f=-0.61) USER MOD Single : A 6 LYS NZ :NH3+ 155:sc= 0.0127 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= -3.16! C(o=-3.2!,f=-3.5!) USER MOD Single : A 17 ASN : amide:sc= -13.4! C(o=-13!,f=-17!) USER MOD Single : A 21 THR OG1 : rot -68:sc= 1.04 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.21 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00452 USER MOD Single : A 25 SER OG : rot 107:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 4.450 11.311 -0.872 1.00 0.00 N ATOM 2 CA ALA A 1 5.848 11.007 -0.614 1.00 0.00 C ATOM 3 C ALA A 1 6.107 9.529 -0.920 1.00 0.00 C ATOM 4 O ALA A 1 5.665 8.652 -0.180 1.00 0.00 O ATOM 5 CB ALA A 1 6.191 11.373 0.831 1.00 0.00 C ATOM 0 H1 ALA A 1 4.280 12.325 -0.715 1.00 0.00 H new ATOM 0 H2 ALA A 1 4.218 11.070 -1.857 1.00 0.00 H new ATOM 0 H3 ALA A 1 3.850 10.756 -0.229 1.00 0.00 H new ATOM 0 HA ALA A 1 6.497 11.597 -1.262 1.00 0.00 H new ATOM 0 HB1 ALA A 1 7.239 11.145 1.025 1.00 0.00 H new ATOM 0 HB2 ALA A 1 6.016 12.437 0.988 1.00 0.00 H new ATOM 0 HB3 ALA A 1 5.563 10.798 1.511 1.00 0.00 H new ATOM 11 N LYS A 2 6.823 9.301 -2.010 1.00 0.00 N ATOM 12 CA LYS A 2 7.147 7.946 -2.421 1.00 0.00 C ATOM 13 C LYS A 2 7.277 7.058 -1.182 1.00 0.00 C ATOM 14 O LYS A 2 6.828 5.912 -1.184 1.00 0.00 O ATOM 15 CB LYS A 2 8.389 7.940 -3.316 1.00 0.00 C ATOM 16 CG LYS A 2 9.665 7.820 -2.480 1.00 0.00 C ATOM 17 CD LYS A 2 10.376 9.169 -2.370 1.00 0.00 C ATOM 18 CE LYS A 2 10.424 9.648 -0.918 1.00 0.00 C ATOM 19 NZ LYS A 2 11.096 8.644 -0.062 1.00 0.00 N ATOM 0 H LYS A 2 7.188 10.031 -2.621 1.00 0.00 H new ATOM 0 HA LYS A 2 6.343 7.530 -3.028 1.00 0.00 H new ATOM 0 HB2 LYS A 2 8.331 7.109 -4.019 1.00 0.00 H new ATOM 0 HB3 LYS A 2 8.421 8.856 -3.906 1.00 0.00 H new ATOM 0 HG2 LYS A 2 9.418 7.452 -1.484 1.00 0.00 H new ATOM 0 HG3 LYS A 2 10.334 7.088 -2.933 1.00 0.00 H new ATOM 0 HD2 LYS A 2 11.390 9.083 -2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.859 9.907 -2.983 1.00 0.00 H new ATOM 0 HE2 LYS A 2 10.955 10.598 -0.860 1.00 0.00 H new ATOM 0 HE3 LYS A 2 9.412 9.826 -0.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 11.211 9.027 0.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 10.519 7.779 -0.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 12.031 8.419 -0.459 1.00 0.00 H new ATOM 33 N VAL A 3 7.894 7.621 -0.152 1.00 0.00 N ATOM 34 CA VAL A 3 8.088 6.895 1.090 1.00 0.00 C ATOM 35 C VAL A 3 6.725 6.544 1.690 1.00 0.00 C ATOM 36 O VAL A 3 6.164 5.492 1.394 1.00 0.00 O ATOM 37 CB VAL A 3 8.968 7.709 2.040 1.00 0.00 C ATOM 38 CG1 VAL A 3 8.571 9.187 2.023 1.00 0.00 C ATOM 39 CG2 VAL A 3 8.912 7.143 3.460 1.00 0.00 C ATOM 0 H VAL A 3 8.265 8.571 -0.154 1.00 0.00 H new ATOM 0 HA VAL A 3 8.612 5.957 0.906 1.00 0.00 H new ATOM 0 HB VAL A 3 9.998 7.634 1.690 1.00 0.00 H new ATOM 0 HG11 VAL A 3 9.212 9.744 2.707 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.686 9.583 1.014 1.00 0.00 H new ATOM 0 HG13 VAL A 3 7.532 9.288 2.336 1.00 0.00 H new ATOM 0 HG21 VAL A 3 9.546 7.740 4.115 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.885 7.173 3.823 1.00 0.00 H new ATOM 0 HG23 VAL A 3 9.265 6.112 3.455 1.00 0.00 H new ATOM 49 N ASN A 4 6.232 7.449 2.524 1.00 0.00 N ATOM 50 CA ASN A 4 4.946 7.250 3.169 1.00 0.00 C ATOM 51 C ASN A 4 3.963 6.649 2.162 1.00 0.00 C ATOM 52 O ASN A 4 3.046 5.922 2.541 1.00 0.00 O ATOM 53 CB ASN A 4 4.365 8.577 3.662 1.00 0.00 C ATOM 54 CG ASN A 4 4.210 8.574 5.184 1.00 0.00 C ATOM 55 OD1 ASN A 4 3.122 8.686 5.725 1.00 0.00 O ATOM 56 ND2 ASN A 4 5.357 8.441 5.845 1.00 0.00 N ATOM 0 H ASN A 4 6.701 8.322 2.767 1.00 0.00 H new ATOM 0 HA ASN A 4 5.095 6.584 4.019 1.00 0.00 H new ATOM 0 HB2 ASN A 4 5.016 9.398 3.360 1.00 0.00 H new ATOM 0 HB3 ASN A 4 3.396 8.750 3.194 1.00 0.00 H new ATOM 0 HD21 ASN A 4 5.359 8.428 6.865 1.00 0.00 H new ATOM 0 HD22 ASN A 4 6.234 8.352 5.332 1.00 0.00 H new ATOM 63 N ILE A 5 4.187 6.977 0.898 1.00 0.00 N ATOM 64 CA ILE A 5 3.333 6.479 -0.168 1.00 0.00 C ATOM 65 C ILE A 5 3.215 4.958 -0.053 1.00 0.00 C ATOM 66 O ILE A 5 2.166 4.388 -0.349 1.00 0.00 O ATOM 67 CB ILE A 5 3.841 6.955 -1.529 1.00 0.00 C ATOM 68 CG1 ILE A 5 3.288 8.341 -1.868 1.00 0.00 C ATOM 69 CG2 ILE A 5 3.528 5.931 -2.622 1.00 0.00 C ATOM 70 CD1 ILE A 5 1.887 8.530 -1.283 1.00 0.00 C ATOM 0 H ILE A 5 4.948 7.582 0.588 1.00 0.00 H new ATOM 0 HA ILE A 5 2.326 6.886 -0.070 1.00 0.00 H new ATOM 0 HB ILE A 5 4.926 7.045 -1.474 1.00 0.00 H new ATOM 0 HG12 ILE A 5 3.956 9.109 -1.477 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.255 8.469 -2.950 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.900 6.295 -3.579 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.010 4.984 -2.382 1.00 0.00 H new ATOM 0 HG23 ILE A 5 2.450 5.784 -2.685 1.00 0.00 H new ATOM 0 HD11 ILE A 5 1.517 9.523 -1.538 1.00 0.00 H new ATOM 0 HD12 ILE A 5 1.216 7.776 -1.694 1.00 0.00 H new ATOM 0 HD13 ILE A 5 1.928 8.426 -0.199 1.00 0.00 H new ATOM 82 N LYS A 6 4.307 4.343 0.377 1.00 0.00 N ATOM 83 CA LYS A 6 4.339 2.899 0.536 1.00 0.00 C ATOM 84 C LYS A 6 4.557 2.246 -0.831 1.00 0.00 C ATOM 85 O LYS A 6 3.623 1.709 -1.423 1.00 0.00 O ATOM 86 CB LYS A 6 3.082 2.410 1.257 1.00 0.00 C ATOM 87 CG LYS A 6 2.788 3.268 2.488 1.00 0.00 C ATOM 88 CD LYS A 6 2.360 2.398 3.673 1.00 0.00 C ATOM 89 CE LYS A 6 3.511 2.211 4.661 1.00 0.00 C ATOM 90 NZ LYS A 6 3.125 2.699 6.004 1.00 0.00 N ATOM 0 H LYS A 6 5.176 4.818 0.620 1.00 0.00 H new ATOM 0 HA LYS A 6 5.176 2.604 1.169 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.232 2.442 0.576 1.00 0.00 H new ATOM 0 HB3 LYS A 6 3.212 1.370 1.557 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.675 3.843 2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.001 3.986 2.256 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.513 2.860 4.180 1.00 0.00 H new ATOM 0 HD3 LYS A 6 2.025 1.426 3.312 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.784 1.157 4.715 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.391 2.751 4.310 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.692 2.211 6.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.295 3.723 6.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.116 2.506 6.167 1.00 0.00 H new ATOM 104 N PRO A 7 5.831 2.315 -1.304 1.00 0.00 N ATOM 105 CA PRO A 7 6.184 1.737 -2.590 1.00 0.00 C ATOM 106 C PRO A 7 6.262 0.211 -2.503 1.00 0.00 C ATOM 107 O PRO A 7 5.991 -0.485 -3.478 1.00 0.00 O ATOM 108 CB PRO A 7 7.510 2.380 -2.960 1.00 0.00 C ATOM 109 CG PRO A 7 8.077 2.938 -1.664 1.00 0.00 C ATOM 110 CD PRO A 7 6.964 2.943 -0.631 1.00 0.00 C ATOM 0 HA PRO A 7 5.435 1.931 -3.358 1.00 0.00 H new ATOM 0 HB2 PRO A 7 8.189 1.650 -3.401 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.369 3.170 -3.697 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.914 2.330 -1.320 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.459 3.947 -1.818 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.251 2.389 0.263 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.723 3.957 -0.313 1.00 0.00 H new ATOM 118 N LEU A 8 6.636 -0.263 -1.322 1.00 0.00 N ATOM 119 CA LEU A 8 6.753 -1.693 -1.094 1.00 0.00 C ATOM 120 C LEU A 8 5.722 -2.126 -0.051 1.00 0.00 C ATOM 121 O LEU A 8 5.374 -3.303 0.032 1.00 0.00 O ATOM 122 CB LEU A 8 8.192 -2.059 -0.724 1.00 0.00 C ATOM 123 CG LEU A 8 9.156 -2.257 -1.897 1.00 0.00 C ATOM 124 CD1 LEU A 8 10.484 -1.538 -1.640 1.00 0.00 C ATOM 125 CD2 LEU A 8 9.358 -3.743 -2.196 1.00 0.00 C ATOM 0 H LEU A 8 6.861 0.318 -0.514 1.00 0.00 H new ATOM 0 HA LEU A 8 6.532 -2.244 -2.008 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.591 -1.276 -0.080 1.00 0.00 H new ATOM 0 HB3 LEU A 8 8.173 -2.977 -0.136 1.00 0.00 H new ATOM 0 HG LEU A 8 8.712 -1.808 -2.785 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.152 -1.694 -2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.301 -0.471 -1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.945 -1.937 -0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 8 10.047 -3.855 -3.033 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.771 -4.238 -1.317 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.400 -4.196 -2.451 1.00 0.00 H new ATOM 137 N GLU A 9 5.260 -1.151 0.718 1.00 0.00 N ATOM 138 CA GLU A 9 4.273 -1.416 1.752 1.00 0.00 C ATOM 139 C GLU A 9 2.861 -1.344 1.170 1.00 0.00 C ATOM 140 O GLU A 9 1.888 -1.669 1.848 1.00 0.00 O ATOM 141 CB GLU A 9 4.434 -0.446 2.924 1.00 0.00 C ATOM 142 CG GLU A 9 5.683 0.420 2.751 1.00 0.00 C ATOM 143 CD GLU A 9 6.081 1.076 4.075 1.00 0.00 C ATOM 144 OE1 GLU A 9 5.902 0.409 5.117 1.00 0.00 O ATOM 145 OE2 GLU A 9 6.557 2.231 4.016 1.00 0.00 O ATOM 0 H GLU A 9 5.551 -0.176 0.646 1.00 0.00 H new ATOM 0 HA GLU A 9 4.436 -2.424 2.132 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.553 0.191 2.997 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.501 -1.005 3.857 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.506 -0.192 2.382 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.496 1.189 2.001 1.00 0.00 H new ATOM 153 N ASP A 10 2.793 -0.917 -0.083 1.00 0.00 N ATOM 154 CA ASP A 10 1.516 -0.798 -0.765 1.00 0.00 C ATOM 155 C ASP A 10 1.329 -1.992 -1.703 1.00 0.00 C ATOM 156 O ASP A 10 0.216 -2.270 -2.147 1.00 0.00 O ATOM 157 CB ASP A 10 1.456 0.478 -1.607 1.00 0.00 C ATOM 158 CG ASP A 10 0.130 0.716 -2.329 1.00 0.00 C ATOM 159 OD1 ASP A 10 -0.911 0.349 -1.742 1.00 0.00 O ATOM 160 OD2 ASP A 10 0.184 1.260 -3.453 1.00 0.00 O ATOM 0 H ASP A 10 3.602 -0.649 -0.643 1.00 0.00 H new ATOM 0 HA ASP A 10 0.733 -0.767 -0.008 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.658 1.332 -0.960 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.255 0.444 -2.348 1.00 0.00 H new ATOM 166 N LYS A 11 2.437 -2.665 -1.977 1.00 0.00 N ATOM 167 CA LYS A 11 2.410 -3.824 -2.855 1.00 0.00 C ATOM 168 C LYS A 11 2.282 -5.095 -2.011 1.00 0.00 C ATOM 169 O LYS A 11 1.811 -6.122 -2.498 1.00 0.00 O ATOM 170 CB LYS A 11 3.627 -3.822 -3.783 1.00 0.00 C ATOM 171 CG LYS A 11 4.247 -2.426 -3.868 1.00 0.00 C ATOM 172 CD LYS A 11 4.258 -1.918 -5.312 1.00 0.00 C ATOM 173 CE LYS A 11 3.824 -0.454 -5.381 1.00 0.00 C ATOM 174 NZ LYS A 11 4.453 0.218 -6.541 1.00 0.00 N ATOM 0 H LYS A 11 3.358 -2.431 -1.607 1.00 0.00 H new ATOM 0 HA LYS A 11 1.539 -3.786 -3.509 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.369 -4.532 -3.418 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.331 -4.154 -4.778 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.684 -1.735 -3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.265 -2.452 -3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.259 -2.025 -5.731 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.591 -2.528 -5.921 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.739 -0.394 -5.462 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.104 0.058 -4.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.148 1.212 -6.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.488 0.176 -6.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.165 -0.261 -7.418 1.00 0.00 H new ATOM 188 N ILE A 12 2.708 -4.983 -0.762 1.00 0.00 N ATOM 189 CA ILE A 12 2.646 -6.110 0.152 1.00 0.00 C ATOM 190 C ILE A 12 1.347 -6.038 0.957 1.00 0.00 C ATOM 191 O ILE A 12 0.914 -7.034 1.534 1.00 0.00 O ATOM 192 CB ILE A 12 3.905 -6.163 1.023 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.058 -4.882 1.844 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.146 -6.453 0.174 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.132 -4.897 3.063 1.00 0.00 C ATOM 0 H ILE A 12 3.097 -4.129 -0.362 1.00 0.00 H new ATOM 0 HA ILE A 12 2.628 -7.049 -0.402 1.00 0.00 H new ATOM 0 HB ILE A 12 3.798 -6.986 1.729 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.093 -4.776 2.170 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.830 -4.017 1.221 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.026 -6.485 0.816 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.027 -7.413 -0.328 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.269 -5.667 -0.571 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.261 -3.975 3.629 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.097 -4.978 2.732 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.378 -5.749 3.697 1.00 0.00 H new ATOM 207 N LEU A 13 0.760 -4.849 0.969 1.00 0.00 N ATOM 208 CA LEU A 13 -0.480 -4.635 1.693 1.00 0.00 C ATOM 209 C LEU A 13 -1.663 -4.888 0.755 1.00 0.00 C ATOM 210 O LEU A 13 -2.528 -5.712 1.046 1.00 0.00 O ATOM 211 CB LEU A 13 -0.492 -3.248 2.338 1.00 0.00 C ATOM 212 CG LEU A 13 0.415 -3.067 3.556 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.263 -1.667 4.151 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.163 -4.163 4.595 1.00 0.00 C ATOM 0 H LEU A 13 1.121 -4.025 0.489 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.568 -5.344 2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.204 -2.516 1.584 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.515 -3.016 2.634 1.00 0.00 H new ATOM 0 HG LEU A 13 1.450 -3.166 3.228 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.919 -1.566 5.016 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.532 -0.922 3.402 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.771 -1.513 4.460 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.821 -4.011 5.451 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.876 -4.121 4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.364 -5.138 4.151 1.00 0.00 H new ATOM 226 N VAL A 14 -1.662 -4.161 -0.354 1.00 0.00 N ATOM 227 CA VAL A 14 -2.723 -4.295 -1.337 1.00 0.00 C ATOM 228 C VAL A 14 -3.121 -5.769 -1.455 1.00 0.00 C ATOM 229 O VAL A 14 -4.248 -6.083 -1.837 1.00 0.00 O ATOM 230 CB VAL A 14 -2.283 -3.687 -2.669 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.912 -4.432 -3.848 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.613 -2.194 -2.727 1.00 0.00 C ATOM 0 H VAL A 14 -0.943 -3.478 -0.593 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.608 -3.743 -1.020 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.201 -3.795 -2.743 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.582 -3.979 -4.783 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.605 -5.477 -3.823 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -3.998 -4.371 -3.779 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.289 -1.787 -3.685 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.689 -2.055 -2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.096 -1.676 -1.919 1.00 0.00 H new ATOM 242 N GLN A 15 -2.173 -6.632 -1.121 1.00 0.00 N ATOM 243 CA GLN A 15 -2.411 -8.064 -1.184 1.00 0.00 C ATOM 244 C GLN A 15 -3.287 -8.510 -0.012 1.00 0.00 C ATOM 245 O GLN A 15 -4.357 -9.083 -0.215 1.00 0.00 O ATOM 246 CB GLN A 15 -1.092 -8.837 -1.206 1.00 0.00 C ATOM 247 CG GLN A 15 0.096 -7.892 -1.407 1.00 0.00 C ATOM 248 CD GLN A 15 1.326 -8.655 -1.901 1.00 0.00 C ATOM 249 OE1 GLN A 15 1.715 -8.577 -3.055 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.917 -9.394 -0.965 1.00 0.00 N ATOM 0 H GLN A 15 -1.240 -6.368 -0.806 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.940 -8.284 -2.111 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.972 -9.384 -0.271 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.113 -9.576 -2.007 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.169 -7.117 -2.126 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.328 -7.389 -0.468 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.539 -9.415 -0.018 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.747 -9.940 -1.195 1.00 0.00 H new ATOM 259 N ALA A 16 -2.803 -8.229 1.189 1.00 0.00 N ATOM 260 CA ALA A 16 -3.529 -8.593 2.393 1.00 0.00 C ATOM 261 C ALA A 16 -4.683 -7.613 2.605 1.00 0.00 C ATOM 262 O ALA A 16 -5.531 -7.823 3.471 1.00 0.00 O ATOM 263 CB ALA A 16 -2.565 -8.624 3.581 1.00 0.00 C ATOM 0 H ALA A 16 -1.916 -7.753 1.354 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.958 -9.590 2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.110 -8.897 4.485 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.781 -9.358 3.394 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.117 -7.639 3.711 1.00 0.00 H new ATOM 269 N ASN A 17 -4.680 -6.561 1.797 1.00 0.00 N ATOM 270 CA ASN A 17 -5.716 -5.547 1.884 1.00 0.00 C ATOM 271 C ASN A 17 -6.795 -5.835 0.838 1.00 0.00 C ATOM 272 O ASN A 17 -7.970 -5.542 1.056 1.00 0.00 O ATOM 273 CB ASN A 17 -5.148 -4.154 1.607 1.00 0.00 C ATOM 274 CG ASN A 17 -4.190 -3.719 2.719 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.366 -2.699 3.362 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.170 -4.552 2.908 1.00 0.00 N ATOM 0 H ASN A 17 -3.976 -6.390 1.079 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.130 -5.573 2.892 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.624 -4.155 0.651 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.963 -3.435 1.523 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.475 -4.353 3.628 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.083 -5.390 2.333 1.00 0.00 H new ATOM 283 N GLU A 18 -6.357 -6.405 -0.274 1.00 0.00 N ATOM 284 CA GLU A 18 -7.271 -6.736 -1.354 1.00 0.00 C ATOM 285 C GLU A 18 -7.308 -5.605 -2.384 1.00 0.00 C ATOM 286 O GLU A 18 -7.886 -5.757 -3.458 1.00 0.00 O ATOM 287 CB GLU A 18 -8.672 -7.033 -0.816 1.00 0.00 C ATOM 288 CG GLU A 18 -9.617 -5.855 -1.062 1.00 0.00 C ATOM 289 CD GLU A 18 -11.017 -6.154 -0.528 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.353 -7.357 -0.455 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.723 -5.174 -0.205 1.00 0.00 O ATOM 0 H GLU A 18 -5.382 -6.646 -0.451 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.908 -7.638 -1.846 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.068 -7.927 -1.297 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.618 -7.243 0.252 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.223 -4.961 -0.578 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.669 -5.643 -2.130 1.00 0.00 H new ATOM 299 N ALA A 19 -6.684 -4.495 -2.018 1.00 0.00 N ATOM 300 CA ALA A 19 -6.638 -3.337 -2.897 1.00 0.00 C ATOM 301 C ALA A 19 -6.972 -2.080 -2.093 1.00 0.00 C ATOM 302 O ALA A 19 -6.967 -0.975 -2.633 1.00 0.00 O ATOM 303 CB ALA A 19 -7.594 -3.550 -4.071 1.00 0.00 C ATOM 0 H ALA A 19 -6.206 -4.372 -1.125 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.638 -3.207 -3.311 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.560 -2.682 -4.730 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.296 -4.439 -4.626 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.609 -3.680 -3.695 1.00 0.00 H new ATOM 309 N GLU A 20 -7.255 -2.289 -0.815 1.00 0.00 N ATOM 310 CA GLU A 20 -7.590 -1.185 0.068 1.00 0.00 C ATOM 311 C GLU A 20 -6.321 -0.452 0.508 1.00 0.00 C ATOM 312 O GLU A 20 -5.884 0.488 -0.155 1.00 0.00 O ATOM 313 CB GLU A 20 -8.388 -1.677 1.280 1.00 0.00 C ATOM 314 CG GLU A 20 -9.734 -2.262 0.849 1.00 0.00 C ATOM 315 CD GLU A 20 -10.835 -1.893 1.846 1.00 0.00 C ATOM 316 OE1 GLU A 20 -11.395 -0.787 1.689 1.00 0.00 O ATOM 317 OE2 GLU A 20 -11.092 -2.727 2.741 1.00 0.00 O ATOM 0 H GLU A 20 -7.259 -3.207 -0.370 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.218 -0.483 -0.481 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.814 -2.433 1.816 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.551 -0.851 1.972 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -9.996 -1.891 -0.142 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.656 -3.346 0.772 1.00 0.00 H new ATOM 325 N THR A 21 -5.767 -0.910 1.621 1.00 0.00 N ATOM 326 CA THR A 21 -4.557 -0.307 2.155 1.00 0.00 C ATOM 327 C THR A 21 -4.606 1.215 2.005 1.00 0.00 C ATOM 328 O THR A 21 -4.198 1.753 0.977 1.00 0.00 O ATOM 329 CB THR A 21 -3.360 -0.950 1.452 1.00 0.00 C ATOM 330 OG1 THR A 21 -2.459 0.134 1.242 1.00 0.00 O ATOM 331 CG2 THR A 21 -3.699 -1.433 0.041 1.00 0.00 C ATOM 0 H THR A 21 -6.133 -1.690 2.167 1.00 0.00 H new ATOM 0 HA THR A 21 -4.462 -0.492 3.225 1.00 0.00 H new ATOM 0 HB THR A 21 -2.999 -1.790 2.045 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.839 0.753 0.584 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.815 -1.881 -0.413 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.496 -2.175 0.092 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.028 -0.588 -0.564 1.00 0.00 H new ATOM 339 N THR A 22 -5.110 1.863 3.045 1.00 0.00 N ATOM 340 CA THR A 22 -5.218 3.312 3.041 1.00 0.00 C ATOM 341 C THR A 22 -4.775 3.883 4.389 1.00 0.00 C ATOM 342 O THR A 22 -4.018 4.853 4.438 1.00 0.00 O ATOM 343 CB THR A 22 -6.656 3.679 2.670 1.00 0.00 C ATOM 344 OG1 THR A 22 -6.920 2.907 1.502 1.00 0.00 O ATOM 345 CG2 THR A 22 -6.789 5.127 2.196 1.00 0.00 C ATOM 0 H THR A 22 -5.448 1.412 3.895 1.00 0.00 H new ATOM 0 HA THR A 22 -4.553 3.755 2.300 1.00 0.00 H new ATOM 0 HB THR A 22 -7.304 3.519 3.531 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.833 3.082 1.193 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.830 5.334 1.946 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.466 5.801 2.990 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.167 5.280 1.314 1.00 0.00 H new ATOM 353 N THR A 23 -5.263 3.259 5.450 1.00 0.00 N ATOM 354 CA THR A 23 -4.926 3.693 6.794 1.00 0.00 C ATOM 355 C THR A 23 -3.433 3.492 7.063 1.00 0.00 C ATOM 356 O THR A 23 -2.736 2.863 6.267 1.00 0.00 O ATOM 357 CB THR A 23 -5.827 2.938 7.775 1.00 0.00 C ATOM 358 OG1 THR A 23 -5.566 1.563 7.497 1.00 0.00 O ATOM 359 CG2 THR A 23 -7.313 3.108 7.455 1.00 0.00 C ATOM 0 H THR A 23 -5.890 2.455 5.406 1.00 0.00 H new ATOM 0 HA THR A 23 -5.105 4.761 6.920 1.00 0.00 H new ATOM 0 HB THR A 23 -5.633 3.287 8.789 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.108 1.001 8.090 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.907 2.553 8.181 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.577 4.165 7.502 1.00 0.00 H new ATOM 0 HG23 THR A 23 -7.515 2.728 6.454 1.00 0.00 H new ATOM 367 N ALA A 24 -2.987 4.036 8.185 1.00 0.00 N ATOM 368 CA ALA A 24 -1.589 3.924 8.567 1.00 0.00 C ATOM 369 C ALA A 24 -0.707 4.268 7.365 1.00 0.00 C ATOM 370 O ALA A 24 0.300 3.605 7.121 1.00 0.00 O ATOM 371 CB ALA A 24 -1.319 2.519 9.105 1.00 0.00 C ATOM 0 H ALA A 24 -3.569 4.556 8.842 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.351 4.630 9.363 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -0.271 2.434 9.392 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -1.949 2.335 9.975 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -1.544 1.784 8.332 1.00 0.00 H new ATOM 377 N SER A 25 -1.118 5.302 6.645 1.00 0.00 N ATOM 378 CA SER A 25 -0.379 5.742 5.475 1.00 0.00 C ATOM 379 C SER A 25 0.781 6.645 5.899 1.00 0.00 C ATOM 380 O SER A 25 0.592 7.839 6.123 1.00 0.00 O ATOM 381 CB SER A 25 -1.290 6.474 4.490 1.00 0.00 C ATOM 382 OG SER A 25 -1.705 5.633 3.418 1.00 0.00 O ATOM 0 H SER A 25 -1.955 5.848 6.850 1.00 0.00 H new ATOM 0 HA SER A 25 0.020 4.861 4.971 1.00 0.00 H new ATOM 0 HB2 SER A 25 -2.168 6.848 5.018 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.766 7.341 4.088 1.00 0.00 H new ATOM 0 HG SER A 25 -2.648 5.394 3.536 1.00 0.00 H new TER 388 SER A 25