USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 303 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+ 148:sc= 0.0524 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -73:sc= 0.954 USER MOD Single : A 10 LYS NZ :NH3+ 167:sc= -0.0821 (180deg=-0.369) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.123 USER MOD Single : A 21 LYS NZ :NH3+ -153:sc= -0.093 (180deg=-0.615) USER MOD Single : A 27 ASN : amide:sc=-0.00975 X(o=-0.0098,f=-0.0098) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -3.98! C(o=-4!,f=-6.8!) USER MOD Single : A 32 SER OG : rot -37:sc= 0.0617 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -101:sc= -1.81! USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -29.146 -0.290 2.811 1.00 0.00 N ATOM 2 CA ALA A 1 -27.908 0.393 3.282 1.00 0.00 C ATOM 3 C ALA A 1 -26.716 -0.559 3.146 1.00 0.00 C ATOM 4 O ALA A 1 -26.869 -1.759 3.252 1.00 0.00 O ATOM 5 CB ALA A 1 -28.075 0.796 4.748 1.00 0.00 C ATOM 0 H1 ALA A 1 -29.962 0.058 3.354 1.00 0.00 H new ATOM 0 H2 ALA A 1 -29.291 -0.089 1.801 1.00 0.00 H new ATOM 0 H3 ALA A 1 -29.050 -1.316 2.949 1.00 0.00 H new ATOM 0 HA ALA A 1 -27.732 1.283 2.678 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -27.170 1.296 5.093 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -28.923 1.474 4.845 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -28.251 -0.094 5.352 1.00 0.00 H new ATOM 13 N PRO A 2 -25.561 0.011 2.915 1.00 0.00 N ATOM 14 CA PRO A 2 -24.314 -0.760 2.758 1.00 0.00 C ATOM 15 C PRO A 2 -23.793 -1.216 4.125 1.00 0.00 C ATOM 16 O PRO A 2 -23.053 -0.513 4.784 1.00 0.00 O ATOM 17 CB PRO A 2 -23.348 0.238 2.112 1.00 0.00 C ATOM 18 CG PRO A 2 -23.885 1.649 2.451 1.00 0.00 C ATOM 19 CD PRO A 2 -25.393 1.474 2.789 1.00 0.00 C ATOM 0 HA PRO A 2 -24.443 -1.664 2.163 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -22.337 0.105 2.497 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -23.300 0.090 1.033 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -23.345 2.078 3.295 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -23.752 2.328 1.609 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -25.658 1.988 3.713 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -26.029 1.883 2.004 1.00 0.00 H new ATOM 27 N ASP A 3 -24.175 -2.387 4.555 1.00 0.00 N ATOM 28 CA ASP A 3 -23.703 -2.887 5.876 1.00 0.00 C ATOM 29 C ASP A 3 -22.544 -3.865 5.667 1.00 0.00 C ATOM 30 O ASP A 3 -22.182 -4.185 4.553 1.00 0.00 O ATOM 31 CB ASP A 3 -24.852 -3.601 6.587 1.00 0.00 C ATOM 32 CG ASP A 3 -24.532 -3.735 8.077 1.00 0.00 C ATOM 33 OD1 ASP A 3 -24.386 -2.712 8.726 1.00 0.00 O ATOM 34 OD2 ASP A 3 -24.437 -4.858 8.544 1.00 0.00 O ATOM 0 H ASP A 3 -24.794 -3.019 4.048 1.00 0.00 H new ATOM 0 HA ASP A 3 -23.364 -2.048 6.484 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -25.778 -3.043 6.453 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -25.007 -4.587 6.148 1.00 0.00 H new ATOM 39 N VAL A 4 -21.961 -4.342 6.732 1.00 0.00 N ATOM 40 CA VAL A 4 -20.827 -5.299 6.596 1.00 0.00 C ATOM 41 C VAL A 4 -21.203 -6.394 5.595 1.00 0.00 C ATOM 42 O VAL A 4 -22.316 -6.448 5.110 1.00 0.00 O ATOM 43 CB VAL A 4 -20.524 -5.924 7.962 1.00 0.00 C ATOM 44 CG1 VAL A 4 -21.604 -6.951 8.310 1.00 0.00 C ATOM 45 CG2 VAL A 4 -19.160 -6.615 7.917 1.00 0.00 C ATOM 0 H VAL A 4 -22.221 -4.110 7.691 1.00 0.00 H new ATOM 0 HA VAL A 4 -19.942 -4.773 6.237 1.00 0.00 H new ATOM 0 HB VAL A 4 -20.511 -5.142 8.721 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -21.386 -7.394 9.282 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -22.576 -6.459 8.346 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -21.621 -7.733 7.551 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -18.945 -7.059 8.889 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -19.172 -7.395 7.156 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -18.389 -5.883 7.674 1.00 0.00 H new ATOM 55 N SER A 5 -20.283 -7.263 5.276 1.00 0.00 N ATOM 56 CA SER A 5 -20.591 -8.345 4.300 1.00 0.00 C ATOM 57 C SER A 5 -21.272 -7.735 3.079 1.00 0.00 C ATOM 58 O SER A 5 -22.110 -8.348 2.449 1.00 0.00 O ATOM 59 CB SER A 5 -21.517 -9.376 4.947 1.00 0.00 C ATOM 60 OG SER A 5 -20.817 -10.603 5.106 1.00 0.00 O ATOM 0 H SER A 5 -19.333 -7.270 5.648 1.00 0.00 H new ATOM 0 HA SER A 5 -19.668 -8.839 3.996 1.00 0.00 H new ATOM 0 HB2 SER A 5 -21.863 -9.014 5.915 1.00 0.00 H new ATOM 0 HB3 SER A 5 -22.401 -9.526 4.328 1.00 0.00 H new ATOM 0 HG SER A 5 -21.408 -11.265 5.522 1.00 0.00 H new ATOM 66 N SER A 6 -20.899 -6.530 2.746 1.00 0.00 N ATOM 67 CA SER A 6 -21.493 -5.838 1.568 1.00 0.00 C ATOM 68 C SER A 6 -21.339 -4.326 1.739 1.00 0.00 C ATOM 69 O SER A 6 -22.213 -3.557 1.393 1.00 0.00 O ATOM 70 CB SER A 6 -22.976 -6.184 1.447 1.00 0.00 C ATOM 71 OG SER A 6 -23.613 -5.239 0.597 1.00 0.00 O ATOM 0 H SER A 6 -20.197 -5.988 3.249 1.00 0.00 H new ATOM 0 HA SER A 6 -20.976 -6.164 0.665 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.094 -7.190 1.044 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.444 -6.178 2.431 1.00 0.00 H new ATOM 0 HG SER A 6 -23.696 -4.382 1.065 1.00 0.00 H new ATOM 77 N ALA A 7 -20.231 -3.897 2.270 1.00 0.00 N ATOM 78 CA ALA A 7 -20.013 -2.436 2.466 1.00 0.00 C ATOM 79 C ALA A 7 -18.515 -2.159 2.603 1.00 0.00 C ATOM 80 O ALA A 7 -18.106 -1.175 3.186 1.00 0.00 O ATOM 81 CB ALA A 7 -20.734 -1.978 3.734 1.00 0.00 C ATOM 0 H ALA A 7 -19.464 -4.495 2.578 1.00 0.00 H new ATOM 0 HA ALA A 7 -20.407 -1.891 1.608 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -20.575 -0.909 3.877 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -21.802 -2.176 3.637 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -20.341 -2.522 4.593 1.00 0.00 H new ATOM 87 N LEU A 8 -17.697 -3.020 2.069 1.00 0.00 N ATOM 88 CA LEU A 8 -16.224 -2.810 2.165 1.00 0.00 C ATOM 89 C LEU A 8 -15.558 -3.253 0.861 1.00 0.00 C ATOM 90 O LEU A 8 -14.351 -3.359 0.773 1.00 0.00 O ATOM 91 CB LEU A 8 -15.667 -3.635 3.328 1.00 0.00 C ATOM 92 CG LEU A 8 -15.947 -5.118 3.082 1.00 0.00 C ATOM 93 CD1 LEU A 8 -14.672 -5.927 3.327 1.00 0.00 C ATOM 94 CD2 LEU A 8 -17.043 -5.594 4.038 1.00 0.00 C ATOM 0 H LEU A 8 -17.983 -3.862 1.569 1.00 0.00 H new ATOM 0 HA LEU A 8 -16.018 -1.753 2.336 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -14.594 -3.468 3.425 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -16.125 -3.318 4.265 1.00 0.00 H new ATOM 0 HG LEU A 8 -16.274 -5.260 2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -14.872 -6.984 3.151 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -13.890 -5.588 2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -14.344 -5.786 4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -17.244 -6.651 3.864 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -16.715 -5.452 5.068 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -17.952 -5.019 3.864 1.00 0.00 H new ATOM 106 N ASP A 9 -16.336 -3.514 -0.155 1.00 0.00 N ATOM 107 CA ASP A 9 -15.751 -3.950 -1.451 1.00 0.00 C ATOM 108 C ASP A 9 -15.095 -2.755 -2.144 1.00 0.00 C ATOM 109 O ASP A 9 -14.196 -2.907 -2.947 1.00 0.00 O ATOM 110 CB ASP A 9 -16.866 -4.503 -2.334 1.00 0.00 C ATOM 111 CG ASP A 9 -16.266 -5.089 -3.613 1.00 0.00 C ATOM 112 OD1 ASP A 9 -15.857 -6.238 -3.580 1.00 0.00 O ATOM 113 OD2 ASP A 9 -16.227 -4.379 -4.605 1.00 0.00 O ATOM 0 H ASP A 9 -17.353 -3.443 -0.141 1.00 0.00 H new ATOM 0 HA ASP A 9 -14.999 -4.720 -1.278 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -17.422 -5.271 -1.796 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -17.574 -3.712 -2.582 1.00 0.00 H new ATOM 118 N LYS A 10 -15.536 -1.567 -1.837 1.00 0.00 N ATOM 119 CA LYS A 10 -14.939 -0.362 -2.473 1.00 0.00 C ATOM 120 C LYS A 10 -13.596 -0.062 -1.813 1.00 0.00 C ATOM 121 O LYS A 10 -12.558 -0.096 -2.444 1.00 0.00 O ATOM 122 CB LYS A 10 -15.876 0.829 -2.275 1.00 0.00 C ATOM 123 CG LYS A 10 -16.693 1.057 -3.548 1.00 0.00 C ATOM 124 CD LYS A 10 -16.423 2.465 -4.083 1.00 0.00 C ATOM 125 CE LYS A 10 -17.508 3.419 -3.581 1.00 0.00 C ATOM 126 NZ LYS A 10 -17.372 3.595 -2.107 1.00 0.00 N ATOM 0 H LYS A 10 -16.286 -1.379 -1.171 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.794 -0.541 -3.538 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.542 0.645 -1.432 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -15.299 1.723 -2.036 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -16.429 0.314 -4.300 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -17.755 0.934 -3.338 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -15.442 2.808 -3.755 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -16.409 2.455 -5.173 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -17.420 4.383 -4.083 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -18.495 3.023 -3.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.955 4.399 -1.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -17.690 2.731 -1.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -16.376 3.778 -1.870 1.00 0.00 H new ATOM 140 N LEU A 11 -13.611 0.234 -0.544 1.00 0.00 N ATOM 141 CA LEU A 11 -12.339 0.539 0.166 1.00 0.00 C ATOM 142 C LEU A 11 -11.351 -0.615 -0.021 1.00 0.00 C ATOM 143 O LEU A 11 -10.181 -0.402 -0.265 1.00 0.00 O ATOM 144 CB LEU A 11 -12.627 0.740 1.652 1.00 0.00 C ATOM 145 CG LEU A 11 -11.518 1.585 2.283 1.00 0.00 C ATOM 146 CD1 LEU A 11 -10.157 0.982 1.938 1.00 0.00 C ATOM 147 CD2 LEU A 11 -11.595 3.013 1.740 1.00 0.00 C ATOM 0 H LEU A 11 -14.451 0.278 0.033 1.00 0.00 H new ATOM 0 HA LEU A 11 -11.902 1.449 -0.245 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -13.591 1.232 1.782 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -12.692 -0.226 2.154 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.644 1.599 3.366 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -9.368 1.584 2.388 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.102 -0.036 2.324 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -10.030 0.967 0.856 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.806 3.616 2.189 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -11.469 2.998 0.657 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -12.565 3.444 1.986 1.00 0.00 H new ATOM 159 N LYS A 12 -11.804 -1.835 0.089 1.00 0.00 N ATOM 160 CA LYS A 12 -10.875 -2.983 -0.092 1.00 0.00 C ATOM 161 C LYS A 12 -10.139 -2.820 -1.420 1.00 0.00 C ATOM 162 O LYS A 12 -8.981 -3.164 -1.550 1.00 0.00 O ATOM 163 CB LYS A 12 -11.671 -4.288 -0.102 1.00 0.00 C ATOM 164 CG LYS A 12 -10.713 -5.471 -0.251 1.00 0.00 C ATOM 165 CD LYS A 12 -10.940 -6.146 -1.605 1.00 0.00 C ATOM 166 CE LYS A 12 -10.799 -7.661 -1.452 1.00 0.00 C ATOM 167 NZ LYS A 12 -9.601 -8.127 -2.205 1.00 0.00 N ATOM 0 H LYS A 12 -12.772 -2.084 0.295 1.00 0.00 H new ATOM 0 HA LYS A 12 -10.156 -3.010 0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -12.243 -4.384 0.821 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.388 -4.282 -0.923 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -9.681 -5.129 -0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -10.874 -6.187 0.555 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.932 -5.899 -1.984 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -10.219 -5.775 -2.333 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.704 -7.924 -0.398 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -11.693 -8.160 -1.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.505 -9.157 -2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -9.709 -7.889 -3.212 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.751 -7.660 -1.829 1.00 0.00 H new ATOM 181 N GLU A 13 -10.805 -2.289 -2.407 1.00 0.00 N ATOM 182 CA GLU A 13 -10.151 -2.090 -3.729 1.00 0.00 C ATOM 183 C GLU A 13 -9.196 -0.898 -3.643 1.00 0.00 C ATOM 184 O GLU A 13 -8.180 -0.856 -4.307 1.00 0.00 O ATOM 185 CB GLU A 13 -11.219 -1.813 -4.790 1.00 0.00 C ATOM 186 CG GLU A 13 -11.304 -3.000 -5.752 1.00 0.00 C ATOM 187 CD GLU A 13 -9.909 -3.317 -6.296 1.00 0.00 C ATOM 188 OE1 GLU A 13 -9.337 -2.455 -6.942 1.00 0.00 O ATOM 189 OE2 GLU A 13 -9.438 -4.416 -6.057 1.00 0.00 O ATOM 0 H GLU A 13 -11.777 -1.984 -2.354 1.00 0.00 H new ATOM 0 HA GLU A 13 -9.595 -2.987 -4.002 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -12.185 -1.648 -4.314 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -10.974 -0.904 -5.339 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -11.712 -3.870 -5.238 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -11.982 -2.768 -6.573 1.00 0.00 H new ATOM 196 N PHE A 14 -9.514 0.074 -2.830 1.00 0.00 N ATOM 197 CA PHE A 14 -8.625 1.261 -2.706 1.00 0.00 C ATOM 198 C PHE A 14 -7.285 0.842 -2.100 1.00 0.00 C ATOM 199 O PHE A 14 -6.236 1.294 -2.516 1.00 0.00 O ATOM 200 CB PHE A 14 -9.288 2.305 -1.807 1.00 0.00 C ATOM 201 CG PHE A 14 -8.458 3.566 -1.808 1.00 0.00 C ATOM 202 CD1 PHE A 14 -7.371 3.689 -0.933 1.00 0.00 C ATOM 203 CD2 PHE A 14 -8.774 4.611 -2.683 1.00 0.00 C ATOM 204 CE1 PHE A 14 -6.601 4.859 -0.934 1.00 0.00 C ATOM 205 CE2 PHE A 14 -8.004 5.781 -2.684 1.00 0.00 C ATOM 206 CZ PHE A 14 -6.918 5.904 -1.809 1.00 0.00 C ATOM 0 H PHE A 14 -10.351 0.095 -2.247 1.00 0.00 H new ATOM 0 HA PHE A 14 -8.455 1.688 -3.695 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -10.296 2.519 -2.162 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.383 1.920 -0.792 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -7.127 2.882 -0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.612 4.515 -3.358 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -5.763 4.955 -0.260 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -8.248 6.588 -3.359 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.324 6.806 -1.809 1.00 0.00 H new ATOM 216 N GLY A 15 -7.309 -0.023 -1.125 1.00 0.00 N ATOM 217 CA GLY A 15 -6.035 -0.477 -0.500 1.00 0.00 C ATOM 218 C GLY A 15 -5.422 -1.581 -1.362 1.00 0.00 C ATOM 219 O GLY A 15 -4.426 -2.181 -1.012 1.00 0.00 O ATOM 0 H GLY A 15 -8.156 -0.436 -0.734 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -5.341 0.359 -0.410 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -6.221 -0.847 0.508 1.00 0.00 H new ATOM 223 N ASN A 16 -6.025 -1.859 -2.484 1.00 0.00 N ATOM 224 CA ASN A 16 -5.509 -2.919 -3.375 1.00 0.00 C ATOM 225 C ASN A 16 -4.725 -2.291 -4.532 1.00 0.00 C ATOM 226 O ASN A 16 -3.553 -2.545 -4.712 1.00 0.00 O ATOM 227 CB ASN A 16 -6.699 -3.699 -3.927 1.00 0.00 C ATOM 228 CG ASN A 16 -6.224 -5.040 -4.487 1.00 0.00 C ATOM 229 OD1 ASN A 16 -5.729 -5.876 -3.757 1.00 0.00 O ATOM 230 ND2 ASN A 16 -6.354 -5.284 -5.762 1.00 0.00 N ATOM 0 H ASN A 16 -6.864 -1.387 -2.820 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.844 -3.582 -2.822 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.435 -3.863 -3.140 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -7.193 -3.122 -4.709 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -6.040 -6.176 -6.145 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -6.769 -4.583 -6.376 1.00 0.00 H new ATOM 237 N THR A 17 -5.374 -1.480 -5.322 1.00 0.00 N ATOM 238 CA THR A 17 -4.693 -0.834 -6.479 1.00 0.00 C ATOM 239 C THR A 17 -3.476 -0.018 -6.004 1.00 0.00 C ATOM 240 O THR A 17 -2.557 -0.563 -5.427 1.00 0.00 O ATOM 241 CB THR A 17 -5.721 0.046 -7.205 1.00 0.00 C ATOM 242 OG1 THR A 17 -5.102 0.720 -8.293 1.00 0.00 O ATOM 243 CG2 THR A 17 -6.318 1.062 -6.225 1.00 0.00 C ATOM 0 H THR A 17 -6.358 -1.235 -5.213 1.00 0.00 H new ATOM 0 HA THR A 17 -4.314 -1.588 -7.169 1.00 0.00 H new ATOM 0 HB THR A 17 -6.521 -0.585 -7.593 1.00 0.00 H new ATOM 0 HG1 THR A 17 -5.764 1.278 -8.752 1.00 0.00 H new ATOM 0 HG21 THR A 17 -7.047 1.684 -6.745 1.00 0.00 H new ATOM 0 HG22 THR A 17 -6.809 0.534 -5.408 1.00 0.00 H new ATOM 0 HG23 THR A 17 -5.523 1.692 -5.825 1.00 0.00 H new ATOM 251 N LEU A 18 -3.454 1.266 -6.270 1.00 0.00 N ATOM 252 CA LEU A 18 -2.304 2.138 -5.873 1.00 0.00 C ATOM 253 C LEU A 18 -1.583 1.597 -4.636 1.00 0.00 C ATOM 254 O LEU A 18 -0.385 1.667 -4.560 1.00 0.00 O ATOM 255 CB LEU A 18 -2.827 3.547 -5.582 1.00 0.00 C ATOM 256 CG LEU A 18 -1.732 4.376 -4.908 1.00 0.00 C ATOM 257 CD1 LEU A 18 -1.906 5.850 -5.279 1.00 0.00 C ATOM 258 CD2 LEU A 18 -1.835 4.218 -3.389 1.00 0.00 C ATOM 0 H LEU A 18 -4.203 1.757 -6.757 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.588 2.156 -6.695 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.141 4.027 -6.509 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -3.704 3.493 -4.937 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.755 4.029 -5.245 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.126 6.441 -4.799 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.833 5.964 -6.361 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.883 6.197 -4.942 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -1.055 4.808 -2.908 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.812 4.565 -3.053 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.711 3.168 -3.123 1.00 0.00 H new ATOM 270 N GLU A 19 -2.282 1.062 -3.670 1.00 0.00 N ATOM 271 CA GLU A 19 -1.579 0.529 -2.463 1.00 0.00 C ATOM 272 C GLU A 19 -0.559 -0.515 -2.881 1.00 0.00 C ATOM 273 O GLU A 19 0.621 -0.354 -2.670 1.00 0.00 O ATOM 274 CB GLU A 19 -2.576 -0.102 -1.502 1.00 0.00 C ATOM 275 CG GLU A 19 -1.867 -0.346 -0.174 1.00 0.00 C ATOM 276 CD GLU A 19 -2.661 -1.352 0.661 1.00 0.00 C ATOM 277 OE1 GLU A 19 -3.704 -0.977 1.170 1.00 0.00 O ATOM 278 OE2 GLU A 19 -2.211 -2.480 0.779 1.00 0.00 O ATOM 0 H GLU A 19 -3.298 0.971 -3.662 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.076 1.356 -1.963 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.435 0.554 -1.360 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.955 -1.040 -1.909 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.860 -0.723 -0.353 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -1.764 0.592 0.371 1.00 0.00 H new ATOM 285 N ASP A 20 -0.987 -1.579 -3.483 1.00 0.00 N ATOM 286 CA ASP A 20 -0.004 -2.606 -3.912 1.00 0.00 C ATOM 287 C ASP A 20 1.144 -1.909 -4.649 1.00 0.00 C ATOM 288 O ASP A 20 2.215 -2.446 -4.788 1.00 0.00 O ATOM 289 CB ASP A 20 -0.676 -3.613 -4.847 1.00 0.00 C ATOM 290 CG ASP A 20 -0.843 -4.950 -4.123 1.00 0.00 C ATOM 291 OD1 ASP A 20 0.154 -5.481 -3.663 1.00 0.00 O ATOM 292 OD2 ASP A 20 -1.966 -5.421 -4.041 1.00 0.00 O ATOM 0 H ASP A 20 -1.963 -1.784 -3.696 1.00 0.00 H new ATOM 0 HA ASP A 20 0.378 -3.136 -3.040 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -1.648 -3.236 -5.166 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -0.075 -3.747 -5.746 1.00 0.00 H new ATOM 297 N LYS A 21 0.914 -0.717 -5.131 1.00 0.00 N ATOM 298 CA LYS A 21 1.979 0.027 -5.870 1.00 0.00 C ATOM 299 C LYS A 21 2.885 0.795 -4.889 1.00 0.00 C ATOM 300 O LYS A 21 4.093 0.778 -5.004 1.00 0.00 O ATOM 301 CB LYS A 21 1.309 1.020 -6.829 1.00 0.00 C ATOM 302 CG LYS A 21 2.308 1.449 -7.906 1.00 0.00 C ATOM 303 CD LYS A 21 1.766 2.673 -8.647 1.00 0.00 C ATOM 304 CE LYS A 21 0.743 2.225 -9.693 1.00 0.00 C ATOM 305 NZ LYS A 21 1.441 1.499 -10.791 1.00 0.00 N ATOM 0 H LYS A 21 0.027 -0.221 -5.044 1.00 0.00 H new ATOM 0 HA LYS A 21 2.593 -0.682 -6.424 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.435 0.561 -7.292 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.957 1.892 -6.278 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.271 1.683 -7.452 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.477 0.632 -8.607 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.302 3.363 -7.942 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.583 3.211 -9.129 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.004 1.579 -9.233 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.214 3.090 -10.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.895 1.593 -11.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.389 1.904 -10.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.527 0.493 -10.542 1.00 0.00 H new ATOM 319 N ALA A 22 2.311 1.460 -3.928 1.00 0.00 N ATOM 320 CA ALA A 22 3.128 2.219 -2.935 1.00 0.00 C ATOM 321 C ALA A 22 3.900 1.214 -2.103 1.00 0.00 C ATOM 322 O ALA A 22 5.104 1.272 -1.988 1.00 0.00 O ATOM 323 CB ALA A 22 2.197 3.034 -2.033 1.00 0.00 C ATOM 0 H ALA A 22 1.303 1.512 -3.784 1.00 0.00 H new ATOM 0 HA ALA A 22 3.815 2.899 -3.438 1.00 0.00 H new ATOM 0 HB1 ALA A 22 2.789 3.590 -1.306 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.620 3.731 -2.641 1.00 0.00 H new ATOM 0 HB3 ALA A 22 1.518 2.362 -1.509 1.00 0.00 H new ATOM 329 N TRP A 23 3.213 0.278 -1.538 1.00 0.00 N ATOM 330 CA TRP A 23 3.868 -0.747 -0.755 1.00 0.00 C ATOM 331 C TRP A 23 4.915 -1.438 -1.629 1.00 0.00 C ATOM 332 O TRP A 23 5.971 -1.829 -1.183 1.00 0.00 O ATOM 333 CB TRP A 23 2.770 -1.687 -0.329 1.00 0.00 C ATOM 334 CG TRP A 23 3.007 -3.020 -0.850 1.00 0.00 C ATOM 335 CD1 TRP A 23 2.663 -3.430 -2.049 1.00 0.00 C ATOM 336 CD2 TRP A 23 3.667 -4.075 -0.200 1.00 0.00 C ATOM 337 NE1 TRP A 23 3.079 -4.751 -2.195 1.00 0.00 N ATOM 338 CE2 TRP A 23 3.718 -5.187 -1.039 1.00 0.00 C ATOM 339 CE3 TRP A 23 4.209 -4.133 1.049 1.00 0.00 C ATOM 340 CZ2 TRP A 23 4.325 -6.366 -0.618 1.00 0.00 C ATOM 341 CZ3 TRP A 23 4.827 -5.304 1.507 1.00 0.00 C ATOM 342 CH2 TRP A 23 4.886 -6.428 0.667 1.00 0.00 C ATOM 0 H TRP A 23 2.198 0.191 -1.596 1.00 0.00 H new ATOM 0 HA TRP A 23 4.391 -0.360 0.120 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.715 -1.721 0.759 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.809 -1.317 -0.686 1.00 0.00 H new ATOM 0 HD1 TRP A 23 2.146 -2.843 -2.794 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.936 -5.318 -3.031 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.162 -3.267 1.693 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 4.364 -7.224 -1.273 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 5.255 -5.342 2.498 1.00 0.00 H new ATOM 0 HH2 TRP A 23 5.361 -7.336 1.008 1.00 0.00 H new ATOM 353 N GLU A 24 4.596 -1.589 -2.872 1.00 0.00 N ATOM 354 CA GLU A 24 5.545 -2.234 -3.828 1.00 0.00 C ATOM 355 C GLU A 24 6.868 -1.474 -3.773 1.00 0.00 C ATOM 356 O GLU A 24 7.936 -2.042 -3.872 1.00 0.00 O ATOM 357 CB GLU A 24 4.994 -2.143 -5.251 1.00 0.00 C ATOM 358 CG GLU A 24 6.032 -2.684 -6.237 1.00 0.00 C ATOM 359 CD GLU A 24 5.390 -3.761 -7.113 1.00 0.00 C ATOM 360 OE1 GLU A 24 4.753 -3.400 -8.089 1.00 0.00 O ATOM 361 OE2 GLU A 24 5.546 -4.928 -6.794 1.00 0.00 O ATOM 0 H GLU A 24 3.710 -1.293 -3.281 1.00 0.00 H new ATOM 0 HA GLU A 24 5.682 -3.281 -3.558 1.00 0.00 H new ATOM 0 HB2 GLU A 24 4.069 -2.714 -5.331 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.752 -1.108 -5.493 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.415 -1.875 -6.859 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.882 -3.099 -5.695 1.00 0.00 H new ATOM 368 N VAL A 25 6.786 -0.182 -3.616 1.00 0.00 N ATOM 369 CA VAL A 25 8.008 0.659 -3.544 1.00 0.00 C ATOM 370 C VAL A 25 8.791 0.271 -2.288 1.00 0.00 C ATOM 371 O VAL A 25 9.992 0.421 -2.219 1.00 0.00 O ATOM 372 CB VAL A 25 7.574 2.132 -3.498 1.00 0.00 C ATOM 373 CG1 VAL A 25 8.563 2.969 -2.687 1.00 0.00 C ATOM 374 CG2 VAL A 25 7.503 2.680 -4.924 1.00 0.00 C ATOM 0 H VAL A 25 5.909 0.332 -3.534 1.00 0.00 H new ATOM 0 HA VAL A 25 8.650 0.509 -4.412 1.00 0.00 H new ATOM 0 HB VAL A 25 6.596 2.191 -3.020 1.00 0.00 H new ATOM 0 HG11 VAL A 25 8.233 4.008 -2.670 1.00 0.00 H new ATOM 0 HG12 VAL A 25 8.612 2.587 -1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.551 2.910 -3.145 1.00 0.00 H new ATOM 0 HG21 VAL A 25 7.195 3.725 -4.897 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.484 2.602 -5.393 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.779 2.103 -5.500 1.00 0.00 H new ATOM 384 N ILE A 26 8.113 -0.231 -1.298 1.00 0.00 N ATOM 385 CA ILE A 26 8.812 -0.650 -0.051 1.00 0.00 C ATOM 386 C ILE A 26 9.910 -1.655 -0.405 1.00 0.00 C ATOM 387 O ILE A 26 10.839 -1.865 0.344 1.00 0.00 O ATOM 388 CB ILE A 26 7.821 -1.329 0.891 1.00 0.00 C ATOM 389 CG1 ILE A 26 6.742 -0.341 1.300 1.00 0.00 C ATOM 390 CG2 ILE A 26 8.554 -1.818 2.139 1.00 0.00 C ATOM 391 CD1 ILE A 26 5.559 -1.126 1.858 1.00 0.00 C ATOM 0 H ILE A 26 7.103 -0.370 -1.297 1.00 0.00 H new ATOM 0 HA ILE A 26 9.241 0.228 0.432 1.00 0.00 H new ATOM 0 HB ILE A 26 7.364 -2.176 0.379 1.00 0.00 H new ATOM 0 HG12 ILE A 26 7.126 0.351 2.050 1.00 0.00 H new ATOM 0 HG13 ILE A 26 6.431 0.257 0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.845 -2.303 2.811 1.00 0.00 H new ATOM 0 HG22 ILE A 26 9.327 -2.531 1.851 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.014 -0.970 2.647 1.00 0.00 H new ATOM 0 HD11 ILE A 26 4.772 -0.434 2.158 1.00 0.00 H new ATOM 0 HD12 ILE A 26 5.176 -1.801 1.092 1.00 0.00 H new ATOM 0 HD13 ILE A 26 5.882 -1.705 2.723 1.00 0.00 H new ATOM 403 N ASN A 27 9.794 -2.291 -1.538 1.00 0.00 N ATOM 404 CA ASN A 27 10.815 -3.299 -1.946 1.00 0.00 C ATOM 405 C ASN A 27 11.959 -2.611 -2.694 1.00 0.00 C ATOM 406 O ASN A 27 13.074 -3.092 -2.720 1.00 0.00 O ATOM 407 CB ASN A 27 10.158 -4.336 -2.860 1.00 0.00 C ATOM 408 CG ASN A 27 11.183 -5.408 -3.238 1.00 0.00 C ATOM 409 OD1 ASN A 27 11.724 -5.391 -4.325 1.00 0.00 O ATOM 410 ND2 ASN A 27 11.473 -6.347 -2.379 1.00 0.00 N ATOM 0 H ASN A 27 9.032 -2.156 -2.203 1.00 0.00 H new ATOM 0 HA ASN A 27 11.215 -3.788 -1.058 1.00 0.00 H new ATOM 0 HB2 ASN A 27 9.307 -4.794 -2.355 1.00 0.00 H new ATOM 0 HB3 ASN A 27 9.774 -3.853 -3.758 1.00 0.00 H new ATOM 0 HD21 ASN A 27 12.154 -7.067 -2.621 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.018 -6.361 -1.466 1.00 0.00 H new ATOM 417 N ARG A 28 11.695 -1.486 -3.297 1.00 0.00 N ATOM 418 CA ARG A 28 12.771 -0.767 -4.037 1.00 0.00 C ATOM 419 C ARG A 28 13.477 0.192 -3.081 1.00 0.00 C ATOM 420 O ARG A 28 14.553 0.686 -3.354 1.00 0.00 O ATOM 421 CB ARG A 28 12.161 0.025 -5.196 1.00 0.00 C ATOM 422 CG ARG A 28 11.351 1.207 -4.649 1.00 0.00 C ATOM 423 CD ARG A 28 11.840 2.506 -5.296 1.00 0.00 C ATOM 424 NE ARG A 28 13.268 2.716 -4.948 1.00 0.00 N ATOM 425 CZ ARG A 28 13.716 3.920 -4.718 1.00 0.00 C ATOM 426 NH1 ARG A 28 12.990 4.769 -4.044 1.00 0.00 N ATOM 427 NH2 ARG A 28 14.892 4.275 -5.161 1.00 0.00 N ATOM 0 H ARG A 28 10.781 -1.033 -3.310 1.00 0.00 H new ATOM 0 HA ARG A 28 13.486 -1.488 -4.434 1.00 0.00 H new ATOM 0 HB2 ARG A 28 12.950 0.387 -5.856 1.00 0.00 H new ATOM 0 HB3 ARG A 28 11.519 -0.623 -5.793 1.00 0.00 H new ATOM 0 HG2 ARG A 28 10.291 1.062 -4.857 1.00 0.00 H new ATOM 0 HG3 ARG A 28 11.459 1.265 -3.566 1.00 0.00 H new ATOM 0 HD2 ARG A 28 11.721 2.455 -6.378 1.00 0.00 H new ATOM 0 HD3 ARG A 28 11.241 3.348 -4.949 1.00 0.00 H new ATOM 0 HE ARG A 28 13.900 1.918 -4.889 1.00 0.00 H new ATOM 0 HH11 ARG A 28 12.072 4.492 -3.697 1.00 0.00 H new ATOM 0 HH12 ARG A 28 13.341 5.710 -3.864 1.00 0.00 H new ATOM 0 HH21 ARG A 28 15.461 3.611 -5.687 1.00 0.00 H new ATOM 0 HH22 ARG A 28 15.242 5.216 -4.981 1.00 0.00 H new ATOM 441 N ILE A 29 12.867 0.461 -1.963 1.00 0.00 N ATOM 442 CA ILE A 29 13.474 1.390 -0.973 1.00 0.00 C ATOM 443 C ILE A 29 13.996 0.589 0.217 1.00 0.00 C ATOM 444 O ILE A 29 14.970 0.949 0.848 1.00 0.00 O ATOM 445 CB ILE A 29 12.393 2.359 -0.494 1.00 0.00 C ATOM 446 CG1 ILE A 29 12.129 3.401 -1.582 1.00 0.00 C ATOM 447 CG2 ILE A 29 12.849 3.064 0.786 1.00 0.00 C ATOM 448 CD1 ILE A 29 10.772 4.063 -1.338 1.00 0.00 C ATOM 0 H ILE A 29 11.964 0.073 -1.690 1.00 0.00 H new ATOM 0 HA ILE A 29 14.298 1.939 -1.428 1.00 0.00 H new ATOM 0 HB ILE A 29 11.479 1.802 -0.287 1.00 0.00 H new ATOM 0 HG12 ILE A 29 12.918 4.153 -1.579 1.00 0.00 H new ATOM 0 HG13 ILE A 29 12.143 2.928 -2.564 1.00 0.00 H new ATOM 0 HG21 ILE A 29 12.072 3.752 1.119 1.00 0.00 H new ATOM 0 HG22 ILE A 29 13.035 2.323 1.563 1.00 0.00 H new ATOM 0 HG23 ILE A 29 13.766 3.620 0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 29 10.585 4.805 -2.114 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.988 3.306 -1.363 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.775 4.550 -0.363 1.00 0.00 H new ATOM 460 N LYS A 30 13.340 -0.486 0.534 1.00 0.00 N ATOM 461 CA LYS A 30 13.776 -1.311 1.696 1.00 0.00 C ATOM 462 C LYS A 30 15.090 -2.019 1.370 1.00 0.00 C ATOM 463 O LYS A 30 15.939 -2.186 2.223 1.00 0.00 O ATOM 464 CB LYS A 30 12.704 -2.352 2.022 1.00 0.00 C ATOM 465 CG LYS A 30 13.172 -3.218 3.193 1.00 0.00 C ATOM 466 CD LYS A 30 12.358 -4.513 3.229 1.00 0.00 C ATOM 467 CE LYS A 30 10.957 -4.221 3.768 1.00 0.00 C ATOM 468 NZ LYS A 30 10.966 -4.323 5.255 1.00 0.00 N ATOM 0 H LYS A 30 12.518 -0.833 0.040 1.00 0.00 H new ATOM 0 HA LYS A 30 13.923 -0.659 2.557 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.766 -1.857 2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.511 -2.976 1.149 1.00 0.00 H new ATOM 0 HG2 LYS A 30 14.233 -3.446 3.089 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.053 -2.675 4.131 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.292 -4.941 2.229 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.855 -5.250 3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.639 -3.224 3.463 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.240 -4.927 3.349 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.013 -4.125 5.622 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.252 -5.283 5.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.639 -3.633 5.646 1.00 0.00 H new ATOM 482 N GLN A 31 15.272 -2.436 0.149 1.00 0.00 N ATOM 483 CA GLN A 31 16.543 -3.126 -0.204 1.00 0.00 C ATOM 484 C GLN A 31 17.696 -2.139 -0.016 1.00 0.00 C ATOM 485 O GLN A 31 18.788 -2.506 0.370 1.00 0.00 O ATOM 486 CB GLN A 31 16.487 -3.630 -1.657 1.00 0.00 C ATOM 487 CG GLN A 31 16.948 -2.539 -2.630 1.00 0.00 C ATOM 488 CD GLN A 31 18.477 -2.505 -2.677 1.00 0.00 C ATOM 489 OE1 GLN A 31 19.080 -1.467 -2.491 1.00 0.00 O ATOM 490 NE2 GLN A 31 19.134 -3.607 -2.919 1.00 0.00 N ATOM 0 H GLN A 31 14.603 -2.331 -0.613 1.00 0.00 H new ATOM 0 HA GLN A 31 16.694 -3.991 0.442 1.00 0.00 H new ATOM 0 HB2 GLN A 31 17.119 -4.511 -1.766 1.00 0.00 H new ATOM 0 HB3 GLN A 31 15.470 -3.936 -1.902 1.00 0.00 H new ATOM 0 HG2 GLN A 31 16.548 -2.733 -3.625 1.00 0.00 H new ATOM 0 HG3 GLN A 31 16.562 -1.570 -2.314 1.00 0.00 H new ATOM 0 HE21 GLN A 31 18.628 -4.479 -3.075 1.00 0.00 H new ATOM 0 HE22 GLN A 31 20.153 -3.596 -2.952 1.00 0.00 H new ATOM 499 N SER A 32 17.450 -0.882 -0.270 1.00 0.00 N ATOM 500 CA SER A 32 18.521 0.136 -0.089 1.00 0.00 C ATOM 501 C SER A 32 18.631 0.470 1.400 1.00 0.00 C ATOM 502 O SER A 32 19.595 1.058 1.846 1.00 0.00 O ATOM 503 CB SER A 32 18.166 1.400 -0.874 1.00 0.00 C ATOM 504 OG SER A 32 19.274 2.290 -0.856 1.00 0.00 O ATOM 0 H SER A 32 16.554 -0.518 -0.595 1.00 0.00 H new ATOM 0 HA SER A 32 19.471 -0.254 -0.455 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.907 1.143 -1.901 1.00 0.00 H new ATOM 0 HB3 SER A 32 17.291 1.881 -0.436 1.00 0.00 H new ATOM 0 HG SER A 32 19.719 2.240 0.015 1.00 0.00 H new ATOM 510 N GLU A 33 17.637 0.092 2.164 1.00 0.00 N ATOM 511 CA GLU A 33 17.644 0.364 3.632 1.00 0.00 C ATOM 512 C GLU A 33 17.130 1.780 3.904 1.00 0.00 C ATOM 513 O GLU A 33 16.764 2.098 5.017 1.00 0.00 O ATOM 514 CB GLU A 33 19.062 0.213 4.189 1.00 0.00 C ATOM 515 CG GLU A 33 19.719 -1.030 3.585 1.00 0.00 C ATOM 516 CD GLU A 33 20.717 -1.617 4.584 1.00 0.00 C ATOM 517 OE1 GLU A 33 20.276 -2.144 5.592 1.00 0.00 O ATOM 518 OE2 GLU A 33 21.906 -1.529 4.325 1.00 0.00 O ATOM 0 H GLU A 33 16.810 -0.400 1.827 1.00 0.00 H new ATOM 0 HA GLU A 33 16.990 -0.355 4.125 1.00 0.00 H new ATOM 0 HB2 GLU A 33 19.652 1.099 3.955 1.00 0.00 H new ATOM 0 HB3 GLU A 33 19.030 0.129 5.275 1.00 0.00 H new ATOM 0 HG2 GLU A 33 18.959 -1.771 3.336 1.00 0.00 H new ATOM 0 HG3 GLU A 33 20.228 -0.770 2.657 1.00 0.00 H new ATOM 525 N PHE A 34 17.079 2.610 2.885 1.00 0.00 N ATOM 526 CA PHE A 34 16.573 4.007 3.029 1.00 0.00 C ATOM 527 C PHE A 34 16.661 4.481 4.491 1.00 0.00 C ATOM 528 O PHE A 34 15.661 4.759 5.122 1.00 0.00 O ATOM 529 CB PHE A 34 15.131 4.016 2.526 1.00 0.00 C ATOM 530 CG PHE A 34 14.395 5.237 3.019 1.00 0.00 C ATOM 531 CD1 PHE A 34 14.943 6.508 2.825 1.00 0.00 C ATOM 532 CD2 PHE A 34 13.165 5.094 3.670 1.00 0.00 C ATOM 533 CE1 PHE A 34 14.261 7.641 3.283 1.00 0.00 C ATOM 534 CE2 PHE A 34 12.481 6.227 4.128 1.00 0.00 C ATOM 535 CZ PHE A 34 13.030 7.501 3.935 1.00 0.00 C ATOM 0 H PHE A 34 17.375 2.367 1.940 1.00 0.00 H new ATOM 0 HA PHE A 34 17.182 4.698 2.447 1.00 0.00 H new ATOM 0 HB2 PHE A 34 15.122 3.997 1.436 1.00 0.00 H new ATOM 0 HB3 PHE A 34 14.618 3.116 2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 34 15.893 6.616 2.322 1.00 0.00 H new ATOM 0 HD2 PHE A 34 12.743 4.111 3.819 1.00 0.00 H new ATOM 0 HE1 PHE A 34 14.684 8.623 3.133 1.00 0.00 H new ATOM 0 HE2 PHE A 34 11.531 6.118 4.630 1.00 0.00 H new ATOM 0 HZ PHE A 34 12.504 8.375 4.289 1.00 0.00 H new ATOM 545 N PRO A 35 17.870 4.547 4.991 1.00 0.00 N ATOM 546 CA PRO A 35 18.133 4.977 6.375 1.00 0.00 C ATOM 547 C PRO A 35 18.072 6.504 6.480 1.00 0.00 C ATOM 548 O PRO A 35 17.563 7.050 7.438 1.00 0.00 O ATOM 549 CB PRO A 35 19.550 4.466 6.646 1.00 0.00 C ATOM 550 CG PRO A 35 20.223 4.286 5.264 1.00 0.00 C ATOM 551 CD PRO A 35 19.086 4.195 4.227 1.00 0.00 C ATOM 0 HA PRO A 35 17.404 4.595 7.090 1.00 0.00 H new ATOM 0 HB2 PRO A 35 20.107 5.174 7.260 1.00 0.00 H new ATOM 0 HB3 PRO A 35 19.525 3.522 7.191 1.00 0.00 H new ATOM 0 HG2 PRO A 35 20.883 5.125 5.042 1.00 0.00 H new ATOM 0 HG3 PRO A 35 20.836 3.385 5.246 1.00 0.00 H new ATOM 0 HD2 PRO A 35 19.248 4.883 3.397 1.00 0.00 H new ATOM 0 HD3 PRO A 35 19.014 3.194 3.802 1.00 0.00 H new ATOM 559 N ALA A 36 18.588 7.195 5.500 1.00 0.00 N ATOM 560 CA ALA A 36 18.560 8.684 5.544 1.00 0.00 C ATOM 561 C ALA A 36 19.564 9.185 6.584 1.00 0.00 C ATOM 562 O ALA A 36 19.221 9.922 7.487 1.00 0.00 O ATOM 563 CB ALA A 36 17.154 9.157 5.922 1.00 0.00 C ATOM 0 H ALA A 36 19.027 6.793 4.672 1.00 0.00 H new ATOM 0 HA ALA A 36 18.826 9.080 4.564 1.00 0.00 H new ATOM 0 HB1 ALA A 36 17.133 10.246 5.954 1.00 0.00 H new ATOM 0 HB2 ALA A 36 16.439 8.802 5.180 1.00 0.00 H new ATOM 0 HB3 ALA A 36 16.888 8.760 6.901 1.00 0.00 H new ATOM 569 N LYS A 37 20.802 8.790 6.465 1.00 0.00 N ATOM 570 CA LYS A 37 21.826 9.242 7.444 1.00 0.00 C ATOM 571 C LYS A 37 21.830 10.771 7.513 1.00 0.00 C ATOM 572 O LYS A 37 21.546 11.356 8.539 1.00 0.00 O ATOM 573 CB LYS A 37 23.199 8.746 6.993 1.00 0.00 C ATOM 574 CG LYS A 37 24.271 9.252 7.959 1.00 0.00 C ATOM 575 CD LYS A 37 25.486 8.323 7.908 1.00 0.00 C ATOM 576 CE LYS A 37 25.802 7.818 9.316 1.00 0.00 C ATOM 577 NZ LYS A 37 27.239 8.067 9.622 1.00 0.00 N ATOM 0 H LYS A 37 21.147 8.173 5.730 1.00 0.00 H new ATOM 0 HA LYS A 37 21.595 8.840 8.430 1.00 0.00 H new ATOM 0 HB2 LYS A 37 23.210 7.657 6.960 1.00 0.00 H new ATOM 0 HB3 LYS A 37 23.410 9.098 5.983 1.00 0.00 H new ATOM 0 HG2 LYS A 37 24.565 10.267 7.693 1.00 0.00 H new ATOM 0 HG3 LYS A 37 23.872 9.291 8.973 1.00 0.00 H new ATOM 0 HD2 LYS A 37 25.286 7.481 7.245 1.00 0.00 H new ATOM 0 HD3 LYS A 37 26.346 8.854 7.499 1.00 0.00 H new ATOM 0 HE2 LYS A 37 25.171 8.325 10.046 1.00 0.00 H new ATOM 0 HE3 LYS A 37 25.583 6.753 9.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 27.455 7.724 10.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 27.833 7.564 8.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 27.434 9.087 9.568 1.00 0.00 H new ATOM 591 N THR A 38 22.150 11.421 6.428 1.00 0.00 N ATOM 592 CA THR A 38 22.172 12.911 6.432 1.00 0.00 C ATOM 593 C THR A 38 21.750 13.431 5.056 1.00 0.00 C ATOM 594 O THR A 38 22.622 13.631 4.227 1.00 0.00 O ATOM 595 CB THR A 38 23.587 13.400 6.750 1.00 0.00 C ATOM 596 OG1 THR A 38 24.391 12.295 7.141 1.00 0.00 O ATOM 597 CG2 THR A 38 23.533 14.422 7.886 1.00 0.00 C ATOM 598 OXT THR A 38 20.562 13.621 4.855 1.00 0.00 O ATOM 0 H THR A 38 22.397 10.985 5.539 1.00 0.00 H new ATOM 0 HA THR A 38 21.481 13.282 7.189 1.00 0.00 H new ATOM 0 HB THR A 38 24.018 13.868 5.865 1.00 0.00 H new ATOM 0 HG1 THR A 38 24.475 12.281 8.117 1.00 0.00 H new ATOM 0 HG21 THR A 38 24.541 14.769 8.111 1.00 0.00 H new ATOM 0 HG22 THR A 38 22.916 15.269 7.585 1.00 0.00 H new ATOM 0 HG23 THR A 38 23.103 13.957 8.773 1.00 0.00 H new TER 606 THR A 38