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 Single : A 1 ALA N :NH3+ 142:sc= -0.222 (180deg=-0.588) USER MOD Single : A 2 LYS NZ :NH3+ -174:sc= -2.45! (180deg=-2.95!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.056) 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= -4.01! C(o=-4!,f=-4!) USER MOD Single : A 17 ASN : amide:sc= -10.6! C(o=-11!,f=-11!) USER MOD Single : A 21 THR OG1 : rot -65:sc= 0.748 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.433 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.263 6.243 -2.702 1.00 0.00 N ATOM 2 CA ALA A 1 0.888 7.109 -2.513 1.00 0.00 C ATOM 3 C ALA A 1 1.238 7.783 -3.842 1.00 0.00 C ATOM 4 O ALA A 1 2.099 7.303 -4.577 1.00 0.00 O ATOM 5 CB ALA A 1 2.053 6.295 -1.948 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.143 5.378 -2.137 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.125 6.739 -2.397 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.346 5.991 -3.708 1.00 0.00 H new ATOM 0 HA ALA A 1 0.661 7.896 -1.794 1.00 0.00 H new ATOM 0 HB1 ALA A 1 2.916 6.945 -1.806 1.00 0.00 H new ATOM 0 HB2 ALA A 1 1.764 5.862 -0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.310 5.497 -2.644 1.00 0.00 H new ATOM 11 N LYS A 2 0.552 8.885 -4.109 1.00 0.00 N ATOM 12 CA LYS A 2 0.779 9.628 -5.335 1.00 0.00 C ATOM 13 C LYS A 2 2.276 9.639 -5.651 1.00 0.00 C ATOM 14 O LYS A 2 2.668 9.667 -6.816 1.00 0.00 O ATOM 15 CB LYS A 2 0.161 11.025 -5.238 1.00 0.00 C ATOM 16 CG LYS A 2 1.127 12.006 -4.570 1.00 0.00 C ATOM 17 CD LYS A 2 0.873 12.084 -3.062 1.00 0.00 C ATOM 18 CE LYS A 2 2.172 11.889 -2.279 1.00 0.00 C ATOM 19 NZ LYS A 2 3.193 12.867 -2.714 1.00 0.00 N ATOM 0 H LYS A 2 -0.161 9.280 -3.496 1.00 0.00 H new ATOM 0 HA LYS A 2 0.280 9.141 -6.173 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.095 11.383 -6.235 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.767 10.977 -4.668 1.00 0.00 H new ATOM 0 HG2 LYS A 2 2.155 11.692 -4.754 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.011 12.995 -5.014 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.435 13.050 -2.812 1.00 0.00 H new ATOM 0 HD3 LYS A 2 0.150 11.322 -2.771 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.981 12.005 -1.212 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.544 10.875 -2.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.098 12.656 -2.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.314 12.807 -3.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.886 13.827 -2.457 1.00 0.00 H new ATOM 33 N VAL A 3 3.071 9.617 -4.592 1.00 0.00 N ATOM 34 CA VAL A 3 4.516 9.624 -4.742 1.00 0.00 C ATOM 35 C VAL A 3 5.046 8.194 -4.610 1.00 0.00 C ATOM 36 O VAL A 3 4.614 7.300 -5.335 1.00 0.00 O ATOM 37 CB VAL A 3 5.142 10.588 -3.732 1.00 0.00 C ATOM 38 CG1 VAL A 3 4.909 10.108 -2.298 1.00 0.00 C ATOM 39 CG2 VAL A 3 6.634 10.781 -4.010 1.00 0.00 C ATOM 0 H VAL A 3 2.742 9.594 -3.627 1.00 0.00 H new ATOM 0 HA VAL A 3 4.795 9.984 -5.732 1.00 0.00 H new ATOM 0 HB VAL A 3 4.652 11.555 -3.845 1.00 0.00 H new ATOM 0 HG11 VAL A 3 5.364 10.811 -1.600 1.00 0.00 H new ATOM 0 HG12 VAL A 3 3.838 10.046 -2.104 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.359 9.124 -2.166 1.00 0.00 H new ATOM 0 HG21 VAL A 3 7.054 11.471 -3.278 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.145 9.821 -3.939 1.00 0.00 H new ATOM 0 HG23 VAL A 3 6.768 11.190 -5.012 1.00 0.00 H new ATOM 49 N ASN A 4 5.971 8.024 -3.677 1.00 0.00 N ATOM 50 CA ASN A 4 6.563 6.718 -3.440 1.00 0.00 C ATOM 51 C ASN A 4 5.980 6.123 -2.157 1.00 0.00 C ATOM 52 O ASN A 4 5.985 4.907 -1.974 1.00 0.00 O ATOM 53 CB ASN A 4 8.079 6.824 -3.265 1.00 0.00 C ATOM 54 CG ASN A 4 8.809 6.430 -4.550 1.00 0.00 C ATOM 55 OD1 ASN A 4 9.048 5.265 -4.826 1.00 0.00 O ATOM 56 ND2 ASN A 4 9.149 7.461 -5.318 1.00 0.00 N ATOM 0 H ASN A 4 6.325 8.768 -3.076 1.00 0.00 H new ATOM 0 HA ASN A 4 6.342 6.087 -4.301 1.00 0.00 H new ATOM 0 HB2 ASN A 4 8.346 7.844 -2.989 1.00 0.00 H new ATOM 0 HB3 ASN A 4 8.400 6.178 -2.448 1.00 0.00 H new ATOM 0 HD21 ASN A 4 9.640 7.302 -6.198 1.00 0.00 H new ATOM 0 HD22 ASN A 4 8.918 8.411 -5.028 1.00 0.00 H new ATOM 63 N ILE A 5 5.491 7.008 -1.302 1.00 0.00 N ATOM 64 CA ILE A 5 4.905 6.586 -0.041 1.00 0.00 C ATOM 65 C ILE A 5 4.401 5.148 -0.173 1.00 0.00 C ATOM 66 O ILE A 5 3.815 4.783 -1.191 1.00 0.00 O ATOM 67 CB ILE A 5 3.827 7.576 0.408 1.00 0.00 C ATOM 68 CG1 ILE A 5 4.441 8.932 0.763 1.00 0.00 C ATOM 69 CG2 ILE A 5 3.000 7.001 1.560 1.00 0.00 C ATOM 70 CD1 ILE A 5 5.927 8.789 1.099 1.00 0.00 C ATOM 0 H ILE A 5 5.488 8.016 -1.457 1.00 0.00 H new ATOM 0 HA ILE A 5 5.657 6.590 0.748 1.00 0.00 H new ATOM 0 HB ILE A 5 3.145 7.740 -0.426 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.318 9.621 -0.073 1.00 0.00 H new ATOM 0 HG13 ILE A 5 3.912 9.364 1.613 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.242 7.724 1.860 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.515 6.080 1.236 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.653 6.789 2.406 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.340 9.767 1.348 1.00 0.00 H new ATOM 0 HD12 ILE A 5 6.045 8.118 1.950 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.457 8.380 0.239 1.00 0.00 H new ATOM 82 N LYS A 6 4.649 4.369 0.870 1.00 0.00 N ATOM 83 CA LYS A 6 4.228 2.979 0.883 1.00 0.00 C ATOM 84 C LYS A 6 4.420 2.379 -0.512 1.00 0.00 C ATOM 85 O LYS A 6 3.482 1.840 -1.095 1.00 0.00 O ATOM 86 CB LYS A 6 2.798 2.857 1.411 1.00 0.00 C ATOM 87 CG LYS A 6 2.641 3.593 2.744 1.00 0.00 C ATOM 88 CD LYS A 6 1.898 2.727 3.764 1.00 0.00 C ATOM 89 CE LYS A 6 2.874 2.068 4.739 1.00 0.00 C ATOM 90 NZ LYS A 6 2.747 2.669 6.086 1.00 0.00 N ATOM 0 H LYS A 6 5.136 4.675 1.712 1.00 0.00 H new ATOM 0 HA LYS A 6 4.848 2.401 1.568 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.101 3.267 0.681 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.543 1.805 1.540 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.623 3.859 3.134 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.097 4.524 2.587 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.185 3.340 4.316 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.324 1.960 3.245 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.677 0.997 4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.895 2.186 4.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.417 2.210 6.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 2.958 3.686 6.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 1.777 2.534 6.436 1.00 0.00 H new ATOM 104 N PRO A 7 5.676 2.497 -1.020 1.00 0.00 N ATOM 105 CA PRO A 7 6.005 1.974 -2.335 1.00 0.00 C ATOM 106 C PRO A 7 6.124 0.450 -2.304 1.00 0.00 C ATOM 107 O PRO A 7 5.869 -0.217 -3.305 1.00 0.00 O ATOM 108 CB PRO A 7 7.304 2.663 -2.720 1.00 0.00 C ATOM 109 CG PRO A 7 7.896 3.191 -1.423 1.00 0.00 C ATOM 110 CD PRO A 7 6.814 3.130 -0.358 1.00 0.00 C ATOM 0 HA PRO A 7 5.229 2.176 -3.074 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.987 1.966 -3.206 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.122 3.474 -3.425 1.00 0.00 H new ATOM 0 HG2 PRO A 7 8.758 2.594 -1.126 1.00 0.00 H new ATOM 0 HG3 PRO A 7 8.247 4.215 -1.552 1.00 0.00 H new ATOM 0 HD2 PRO A 7 7.141 2.552 0.506 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.558 4.126 0.004 1.00 0.00 H new ATOM 118 N LEU A 8 6.511 -0.058 -1.143 1.00 0.00 N ATOM 119 CA LEU A 8 6.668 -1.493 -0.968 1.00 0.00 C ATOM 120 C LEU A 8 5.645 -1.992 0.056 1.00 0.00 C ATOM 121 O LEU A 8 5.319 -3.176 0.085 1.00 0.00 O ATOM 122 CB LEU A 8 8.115 -1.835 -0.609 1.00 0.00 C ATOM 123 CG LEU A 8 9.079 -1.994 -1.787 1.00 0.00 C ATOM 124 CD1 LEU A 8 10.399 -1.272 -1.514 1.00 0.00 C ATOM 125 CD2 LEU A 8 9.292 -3.471 -2.125 1.00 0.00 C ATOM 0 H LEU A 8 6.721 0.498 -0.314 1.00 0.00 H new ATOM 0 HA LEU A 8 6.465 -2.015 -1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 8 8.500 -1.054 0.047 1.00 0.00 H new ATOM 0 HB3 LEU A 8 8.117 -2.762 -0.036 1.00 0.00 H new ATOM 0 HG LEU A 8 8.630 -1.525 -2.663 1.00 0.00 H new ATOM 0 HD11 LEU A 8 11.067 -1.400 -2.366 1.00 0.00 H new ATOM 0 HD12 LEU A 8 10.208 -0.210 -1.359 1.00 0.00 H new ATOM 0 HD13 LEU A 8 10.865 -1.690 -0.622 1.00 0.00 H new ATOM 0 HD21 LEU A 8 9.981 -3.556 -2.965 1.00 0.00 H new ATOM 0 HD22 LEU A 8 9.710 -3.986 -1.260 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.337 -3.925 -2.391 1.00 0.00 H new ATOM 137 N GLU A 9 5.169 -1.062 0.870 1.00 0.00 N ATOM 138 CA GLU A 9 4.191 -1.392 1.892 1.00 0.00 C ATOM 139 C GLU A 9 2.776 -1.334 1.313 1.00 0.00 C ATOM 140 O GLU A 9 1.818 -1.748 1.962 1.00 0.00 O ATOM 141 CB GLU A 9 4.326 -0.463 3.100 1.00 0.00 C ATOM 142 CG GLU A 9 5.666 0.276 3.078 1.00 0.00 C ATOM 143 CD GLU A 9 6.026 0.803 4.467 1.00 0.00 C ATOM 144 OE1 GLU A 9 6.786 1.795 4.519 1.00 0.00 O ATOM 145 OE2 GLU A 9 5.532 0.203 5.448 1.00 0.00 O ATOM 0 H GLU A 9 5.442 -0.080 0.843 1.00 0.00 H new ATOM 0 HA GLU A 9 4.381 -2.410 2.233 1.00 0.00 H new ATOM 0 HB2 GLU A 9 3.509 0.259 3.101 1.00 0.00 H new ATOM 0 HB3 GLU A 9 4.241 -1.042 4.020 1.00 0.00 H new ATOM 0 HG2 GLU A 9 6.449 -0.395 2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 9 5.616 1.105 2.373 1.00 0.00 H new ATOM 153 N ASP A 10 2.691 -0.816 0.096 1.00 0.00 N ATOM 154 CA ASP A 10 1.409 -0.699 -0.580 1.00 0.00 C ATOM 155 C ASP A 10 1.246 -1.862 -1.561 1.00 0.00 C ATOM 156 O ASP A 10 0.139 -2.148 -2.012 1.00 0.00 O ATOM 157 CB ASP A 10 1.324 0.605 -1.374 1.00 0.00 C ATOM 158 CG ASP A 10 -0.006 0.837 -2.096 1.00 0.00 C ATOM 159 OD1 ASP A 10 0.037 0.958 -3.339 1.00 0.00 O ATOM 160 OD2 ASP A 10 -1.035 0.885 -1.387 1.00 0.00 O ATOM 0 H ASP A 10 3.488 -0.473 -0.439 1.00 0.00 H new ATOM 0 HA ASP A 10 0.625 -0.712 0.177 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.502 1.439 -0.695 1.00 0.00 H new ATOM 0 HB3 ASP A 10 2.127 0.617 -2.111 1.00 0.00 H new ATOM 166 N LYS A 11 2.367 -2.502 -1.862 1.00 0.00 N ATOM 167 CA LYS A 11 2.362 -3.627 -2.782 1.00 0.00 C ATOM 168 C LYS A 11 2.252 -4.929 -1.985 1.00 0.00 C ATOM 169 O LYS A 11 1.795 -5.945 -2.509 1.00 0.00 O ATOM 170 CB LYS A 11 3.582 -3.571 -3.704 1.00 0.00 C ATOM 171 CG LYS A 11 4.173 -2.161 -3.745 1.00 0.00 C ATOM 172 CD LYS A 11 4.168 -1.605 -5.170 1.00 0.00 C ATOM 173 CE LYS A 11 3.693 -0.151 -5.191 1.00 0.00 C ATOM 174 NZ LYS A 11 4.281 0.571 -6.341 1.00 0.00 N ATOM 0 H LYS A 11 3.284 -2.263 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 11 1.493 -3.579 -3.439 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.337 -4.276 -3.357 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.297 -3.879 -4.710 1.00 0.00 H new ATOM 0 HG2 LYS A 11 3.599 -1.503 -3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 11 5.193 -2.179 -3.362 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.171 -1.670 -5.593 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.517 -2.213 -5.799 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.605 -0.119 -5.252 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.975 0.343 -4.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.948 1.556 -6.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.318 0.556 -6.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.991 0.109 -7.226 1.00 0.00 H new ATOM 188 N ILE A 12 2.680 -4.858 -0.734 1.00 0.00 N ATOM 189 CA ILE A 12 2.634 -6.019 0.140 1.00 0.00 C ATOM 190 C ILE A 12 1.327 -6.005 0.933 1.00 0.00 C ATOM 191 O ILE A 12 0.905 -7.034 1.461 1.00 0.00 O ATOM 192 CB ILE A 12 3.886 -6.078 1.018 1.00 0.00 C ATOM 193 CG1 ILE A 12 4.016 -4.815 1.873 1.00 0.00 C ATOM 194 CG2 ILE A 12 5.138 -6.328 0.174 1.00 0.00 C ATOM 195 CD1 ILE A 12 3.083 -4.877 3.086 1.00 0.00 C ATOM 0 H ILE A 12 3.060 -4.015 -0.304 1.00 0.00 H new ATOM 0 HA ILE A 12 2.640 -6.938 -0.447 1.00 0.00 H new ATOM 0 HB ILE A 12 3.784 -6.922 1.701 1.00 0.00 H new ATOM 0 HG12 ILE A 12 5.047 -4.702 2.208 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.779 -3.938 1.271 1.00 0.00 H new ATOM 0 HG21 ILE A 12 6.013 -6.365 0.823 1.00 0.00 H new ATOM 0 HG22 ILE A 12 5.037 -7.276 -0.354 1.00 0.00 H new ATOM 0 HG23 ILE A 12 5.257 -5.521 -0.549 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.194 -3.968 3.677 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.051 -4.965 2.747 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.339 -5.742 3.698 1.00 0.00 H new ATOM 207 N LEU A 13 0.720 -4.829 0.991 1.00 0.00 N ATOM 208 CA LEU A 13 -0.532 -4.668 1.712 1.00 0.00 C ATOM 209 C LEU A 13 -1.701 -4.915 0.756 1.00 0.00 C ATOM 210 O LEU A 13 -2.542 -5.777 1.009 1.00 0.00 O ATOM 211 CB LEU A 13 -0.581 -3.304 2.404 1.00 0.00 C ATOM 212 CG LEU A 13 0.298 -3.149 3.647 1.00 0.00 C ATOM 213 CD1 LEU A 13 0.111 -1.769 4.282 1.00 0.00 C ATOM 214 CD2 LEU A 13 0.039 -4.280 4.643 1.00 0.00 C ATOM 0 H LEU A 13 1.071 -3.979 0.551 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.610 -5.407 2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.291 -2.542 1.681 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.614 -3.099 2.686 1.00 0.00 H new ATOM 0 HG LEU A 13 1.342 -3.222 3.341 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.747 -1.685 5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.384 -0.997 3.562 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.932 -1.641 4.573 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.676 -4.147 5.518 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.007 -4.263 4.949 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.263 -5.237 4.173 1.00 0.00 H new ATOM 226 N VAL A 14 -1.715 -4.145 -0.321 1.00 0.00 N ATOM 227 CA VAL A 14 -2.767 -4.269 -1.316 1.00 0.00 C ATOM 228 C VAL A 14 -3.116 -5.748 -1.501 1.00 0.00 C ATOM 229 O VAL A 14 -4.227 -6.080 -1.909 1.00 0.00 O ATOM 230 CB VAL A 14 -2.339 -3.588 -2.618 1.00 0.00 C ATOM 231 CG1 VAL A 14 -2.955 -4.289 -3.831 1.00 0.00 C ATOM 232 CG2 VAL A 14 -2.698 -2.102 -2.602 1.00 0.00 C ATOM 0 H VAL A 14 -1.015 -3.433 -0.527 1.00 0.00 H new ATOM 0 HA VAL A 14 -3.671 -3.761 -0.981 1.00 0.00 H new ATOM 0 HB VAL A 14 -1.255 -3.670 -2.699 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.635 -3.786 -4.743 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.627 -5.328 -3.856 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.042 -4.253 -3.759 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -2.383 -1.642 -3.538 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.776 -1.989 -2.487 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.191 -1.614 -1.769 1.00 0.00 H new ATOM 242 N GLN A 15 -2.144 -6.595 -1.192 1.00 0.00 N ATOM 243 CA GLN A 15 -2.334 -8.029 -1.318 1.00 0.00 C ATOM 244 C GLN A 15 -3.201 -8.554 -0.172 1.00 0.00 C ATOM 245 O GLN A 15 -4.244 -9.161 -0.406 1.00 0.00 O ATOM 246 CB GLN A 15 -0.990 -8.758 -1.367 1.00 0.00 C ATOM 247 CG GLN A 15 0.164 -7.769 -1.542 1.00 0.00 C ATOM 248 CD GLN A 15 1.412 -8.473 -2.079 1.00 0.00 C ATOM 249 OE1 GLN A 15 2.158 -9.110 -1.353 1.00 0.00 O ATOM 250 NE2 GLN A 15 1.598 -8.321 -3.388 1.00 0.00 N ATOM 0 H GLN A 15 -1.223 -6.315 -0.855 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.851 -8.225 -2.257 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.848 -9.329 -0.449 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.989 -9.472 -2.190 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.133 -6.975 -2.227 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.391 -7.297 -0.586 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.935 -7.775 -3.937 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.404 -8.751 -3.842 1.00 0.00 H new ATOM 259 N ALA A 16 -2.737 -8.299 1.043 1.00 0.00 N ATOM 260 CA ALA A 16 -3.457 -8.738 2.225 1.00 0.00 C ATOM 261 C ALA A 16 -4.645 -7.805 2.471 1.00 0.00 C ATOM 262 O ALA A 16 -5.488 -8.079 3.322 1.00 0.00 O ATOM 263 CB ALA A 16 -2.499 -8.785 3.419 1.00 0.00 C ATOM 0 H ALA A 16 -1.871 -7.794 1.233 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.851 -9.744 2.081 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.039 -9.115 4.306 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.688 -9.483 3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.086 -7.791 3.594 1.00 0.00 H new ATOM 269 N ASN A 17 -4.673 -6.722 1.706 1.00 0.00 N ATOM 270 CA ASN A 17 -5.743 -5.746 1.829 1.00 0.00 C ATOM 271 C ASN A 17 -6.833 -6.061 0.802 1.00 0.00 C ATOM 272 O ASN A 17 -8.011 -5.812 1.048 1.00 0.00 O ATOM 273 CB ASN A 17 -5.232 -4.331 1.559 1.00 0.00 C ATOM 274 CG ASN A 17 -4.274 -3.874 2.660 1.00 0.00 C ATOM 275 OD1 ASN A 17 -4.453 -2.840 3.284 1.00 0.00 O ATOM 276 ND2 ASN A 17 -3.250 -4.698 2.864 1.00 0.00 N ATOM 0 H ASN A 17 -3.972 -6.500 0.999 1.00 0.00 H new ATOM 0 HA ASN A 17 -6.133 -5.799 2.845 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -4.724 -4.302 0.595 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -6.074 -3.642 1.496 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -2.555 -4.481 3.578 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -3.160 -5.547 2.306 1.00 0.00 H new ATOM 283 N GLU A 18 -6.399 -6.602 -0.326 1.00 0.00 N ATOM 284 CA GLU A 18 -7.324 -6.953 -1.391 1.00 0.00 C ATOM 285 C GLU A 18 -7.431 -5.807 -2.399 1.00 0.00 C ATOM 286 O GLU A 18 -8.065 -5.951 -3.443 1.00 0.00 O ATOM 287 CB GLU A 18 -8.698 -7.317 -0.827 1.00 0.00 C ATOM 288 CG GLU A 18 -9.695 -6.176 -1.029 1.00 0.00 C ATOM 289 CD GLU A 18 -11.072 -6.544 -0.474 1.00 0.00 C ATOM 290 OE1 GLU A 18 -11.768 -5.611 -0.019 1.00 0.00 O ATOM 291 OE2 GLU A 18 -11.397 -7.750 -0.519 1.00 0.00 O ATOM 0 H GLU A 18 -5.420 -6.806 -0.526 1.00 0.00 H new ATOM 0 HA GLU A 18 -6.936 -7.831 -1.908 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.068 -8.218 -1.316 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -8.610 -7.544 0.236 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -9.328 -5.277 -0.534 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -9.777 -5.944 -2.091 1.00 0.00 H new ATOM 299 N ALA A 19 -6.804 -4.693 -2.050 1.00 0.00 N ATOM 300 CA ALA A 19 -6.820 -3.523 -2.911 1.00 0.00 C ATOM 301 C ALA A 19 -7.392 -2.334 -2.136 1.00 0.00 C ATOM 302 O ALA A 19 -7.573 -1.253 -2.695 1.00 0.00 O ATOM 303 CB ALA A 19 -7.619 -3.833 -4.177 1.00 0.00 C ATOM 0 H ALA A 19 -6.281 -4.576 -1.182 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.809 -3.259 -3.221 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.631 -2.955 -4.823 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.155 -4.666 -4.705 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.641 -4.099 -3.906 1.00 0.00 H new ATOM 309 N GLU A 20 -7.661 -2.574 -0.861 1.00 0.00 N ATOM 310 CA GLU A 20 -8.209 -1.536 -0.004 1.00 0.00 C ATOM 311 C GLU A 20 -7.093 -0.615 0.494 1.00 0.00 C ATOM 312 O GLU A 20 -6.819 0.417 -0.114 1.00 0.00 O ATOM 313 CB GLU A 20 -8.983 -2.144 1.167 1.00 0.00 C ATOM 314 CG GLU A 20 -10.233 -2.876 0.679 1.00 0.00 C ATOM 315 CD GLU A 20 -11.454 -2.500 1.521 1.00 0.00 C ATOM 316 OE1 GLU A 20 -12.530 -2.316 0.913 1.00 0.00 O ATOM 317 OE2 GLU A 20 -11.283 -2.402 2.755 1.00 0.00 O ATOM 0 H GLU A 20 -7.510 -3.472 -0.401 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.910 -0.941 -0.589 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -8.341 -2.837 1.711 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -9.268 -1.358 1.866 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.418 -2.629 -0.366 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.071 -3.953 0.728 1.00 0.00 H new ATOM 325 N THR A 21 -6.480 -1.023 1.595 1.00 0.00 N ATOM 326 CA THR A 21 -5.401 -0.248 2.182 1.00 0.00 C ATOM 327 C THR A 21 -5.907 1.130 2.615 1.00 0.00 C ATOM 328 O THR A 21 -7.097 1.421 2.503 1.00 0.00 O ATOM 329 CB THR A 21 -4.259 -0.184 1.165 1.00 0.00 C ATOM 330 OG1 THR A 21 -4.559 0.965 0.379 1.00 0.00 O ATOM 331 CG2 THR A 21 -4.299 -1.341 0.166 1.00 0.00 C ATOM 0 H THR A 21 -6.710 -1.881 2.096 1.00 0.00 H new ATOM 0 HA THR A 21 -5.023 -0.720 3.089 1.00 0.00 H new ATOM 0 HB THR A 21 -3.304 -0.192 1.690 1.00 0.00 H new ATOM 0 HG1 THR A 21 -5.388 0.812 -0.121 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.467 -1.247 -0.533 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.218 -2.287 0.701 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.240 -1.314 -0.384 1.00 0.00 H new ATOM 339 N THR A 22 -4.978 1.942 3.098 1.00 0.00 N ATOM 340 CA THR A 22 -5.317 3.282 3.548 1.00 0.00 C ATOM 341 C THR A 22 -4.785 4.324 2.562 1.00 0.00 C ATOM 342 O THR A 22 -4.217 3.974 1.528 1.00 0.00 O ATOM 343 CB THR A 22 -4.772 3.454 4.968 1.00 0.00 C ATOM 344 OG1 THR A 22 -5.175 2.264 5.641 1.00 0.00 O ATOM 345 CG2 THR A 22 -5.481 4.574 5.734 1.00 0.00 C ATOM 0 H THR A 22 -3.992 1.698 3.188 1.00 0.00 H new ATOM 0 HA THR A 22 -6.396 3.430 3.578 1.00 0.00 H new ATOM 0 HB THR A 22 -3.703 3.663 4.925 1.00 0.00 H new ATOM 0 HG1 THR A 22 -4.861 2.291 6.569 1.00 0.00 H new ATOM 0 HG21 THR A 22 -5.057 4.655 6.735 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.346 5.518 5.206 1.00 0.00 H new ATOM 0 HG23 THR A 22 -6.545 4.348 5.807 1.00 0.00 H new ATOM 353 N THR A 23 -4.988 5.584 2.917 1.00 0.00 N ATOM 354 CA THR A 23 -4.538 6.680 2.077 1.00 0.00 C ATOM 355 C THR A 23 -4.745 6.340 0.599 1.00 0.00 C ATOM 356 O THR A 23 -5.722 5.686 0.241 1.00 0.00 O ATOM 357 CB THR A 23 -3.081 6.980 2.432 1.00 0.00 C ATOM 358 OG1 THR A 23 -2.344 5.950 1.778 1.00 0.00 O ATOM 359 CG2 THR A 23 -2.784 6.763 3.917 1.00 0.00 C ATOM 0 H THR A 23 -5.458 5.870 3.776 1.00 0.00 H new ATOM 0 HA THR A 23 -5.124 7.581 2.256 1.00 0.00 H new ATOM 0 HB THR A 23 -2.847 8.009 2.161 1.00 0.00 H new ATOM 0 HG1 THR A 23 -1.387 6.070 1.955 1.00 0.00 H new ATOM 0 HG21 THR A 23 -1.737 6.990 4.115 1.00 0.00 H new ATOM 0 HG22 THR A 23 -3.417 7.419 4.514 1.00 0.00 H new ATOM 0 HG23 THR A 23 -2.987 5.725 4.181 1.00 0.00 H new ATOM 367 N ALA A 24 -3.808 6.798 -0.218 1.00 0.00 N ATOM 368 CA ALA A 24 -3.876 6.551 -1.648 1.00 0.00 C ATOM 369 C ALA A 24 -5.319 6.723 -2.123 1.00 0.00 C ATOM 370 O ALA A 24 -5.773 7.845 -2.349 1.00 0.00 O ATOM 371 CB ALA A 24 -3.325 5.156 -1.952 1.00 0.00 C ATOM 0 H ALA A 24 -2.997 7.339 0.083 1.00 0.00 H new ATOM 0 HA ALA A 24 -3.262 7.270 -2.191 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.376 4.971 -3.025 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.288 5.095 -1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.918 4.408 -1.426 1.00 0.00 H new ATOM 377 N SER A 25 -6.003 5.596 -2.260 1.00 0.00 N ATOM 378 CA SER A 25 -7.386 5.609 -2.704 1.00 0.00 C ATOM 379 C SER A 25 -8.318 5.327 -1.524 1.00 0.00 C ATOM 380 O SER A 25 -9.479 4.971 -1.716 1.00 0.00 O ATOM 381 CB SER A 25 -7.616 4.584 -3.818 1.00 0.00 C ATOM 382 OG SER A 25 -7.646 3.250 -3.319 1.00 0.00 O ATOM 0 H SER A 25 -5.625 4.668 -2.071 1.00 0.00 H new ATOM 0 HA SER A 25 -7.607 6.598 -3.105 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.557 4.803 -4.323 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.825 4.675 -4.563 1.00 0.00 H new ATOM 0 HG SER A 25 -7.796 2.627 -4.060 1.00 0.00 H new TER 388 SER A 25