USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 358 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 5 LYS NZ :NH3+ -160:sc= -0.0545 (180deg=-0.533) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= -0.245 X(o=-0.24,f=-0.44) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0457 K(o=-0.046,f=-1.8!) USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 HIS : no HD1:sc= 0 X(o=0,f=-0.0099) USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= -0.0436 (180deg=-0.459) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 33.035 -17.852 25.955 1.00 0.00 N ATOM 22 CA VAL A 3 32.691 -19.271 26.078 1.00 0.00 C ATOM 23 C VAL A 3 31.327 -19.431 26.746 1.00 0.00 C ATOM 24 O VAL A 3 30.836 -20.545 26.926 1.00 0.00 O ATOM 25 CB VAL A 3 33.761 -20.002 26.904 1.00 0.00 C ATOM 26 CG1 VAL A 3 33.664 -21.515 26.672 1.00 0.00 C ATOM 27 CG2 VAL A 3 35.153 -19.513 26.485 1.00 0.00 C ATOM 0 HA VAL A 3 32.649 -19.706 25.079 1.00 0.00 H new ATOM 0 HB VAL A 3 33.598 -19.791 27.961 1.00 0.00 H new ATOM 0 HG11 VAL A 3 34.427 -22.023 27.262 1.00 0.00 H new ATOM 0 HG12 VAL A 3 32.677 -21.867 26.974 1.00 0.00 H new ATOM 0 HG13 VAL A 3 33.819 -21.732 25.615 1.00 0.00 H new ATOM 0 HG21 VAL A 3 35.912 -20.031 27.071 1.00 0.00 H new ATOM 0 HG22 VAL A 3 35.308 -19.720 25.426 1.00 0.00 H new ATOM 0 HG23 VAL A 3 35.230 -18.440 26.660 1.00 0.00 H new ATOM 37 N GLU A 4 30.715 -18.306 27.109 1.00 0.00 N ATOM 38 CA GLU A 4 29.404 -18.341 27.756 1.00 0.00 C ATOM 39 C GLU A 4 28.358 -18.949 26.820 1.00 0.00 C ATOM 40 O GLU A 4 27.483 -19.693 27.262 1.00 0.00 O ATOM 41 CB GLU A 4 28.972 -16.933 28.212 1.00 0.00 C ATOM 42 CG GLU A 4 27.627 -17.020 28.939 1.00 0.00 C ATOM 43 CD GLU A 4 27.225 -15.644 29.456 1.00 0.00 C ATOM 44 OE1 GLU A 4 27.975 -14.707 29.235 1.00 0.00 O ATOM 45 OE2 GLU A 4 26.172 -15.545 30.066 1.00 0.00 O1- ATOM 0 H GLU A 4 31.098 -17.371 26.969 1.00 0.00 H new ATOM 0 HA GLU A 4 29.483 -18.971 28.642 1.00 0.00 H new ATOM 0 HB2 GLU A 4 29.727 -16.506 28.872 1.00 0.00 H new ATOM 0 HB3 GLU A 4 28.889 -16.270 27.351 1.00 0.00 H new ATOM 0 HG2 GLU A 4 26.862 -17.401 28.262 1.00 0.00 H new ATOM 0 HG3 GLU A 4 27.697 -17.723 29.769 1.00 0.00 H new ATOM 52 N LYS A 5 28.448 -18.633 25.528 1.00 0.00 N ATOM 53 CA LYS A 5 27.495 -19.167 24.558 1.00 0.00 C ATOM 54 C LYS A 5 27.595 -20.691 24.488 1.00 0.00 C ATOM 55 O LYS A 5 26.586 -21.377 24.329 1.00 0.00 O ATOM 56 CB LYS A 5 27.726 -18.554 23.167 1.00 0.00 C ATOM 57 CG LYS A 5 27.335 -17.074 23.194 1.00 0.00 C ATOM 58 CD LYS A 5 27.569 -16.461 21.811 1.00 0.00 C ATOM 59 CE LYS A 5 27.207 -14.975 21.844 1.00 0.00 C ATOM 60 NZ LYS A 5 25.758 -14.823 22.152 1.00 0.00 N1+ ATOM 0 H LYS A 5 29.161 -18.019 25.134 1.00 0.00 H new ATOM 0 HA LYS A 5 26.492 -18.898 24.889 1.00 0.00 H new ATOM 0 HB2 LYS A 5 28.772 -18.660 22.879 1.00 0.00 H new ATOM 0 HB3 LYS A 5 27.135 -19.084 22.421 1.00 0.00 H new ATOM 0 HG2 LYS A 5 26.288 -16.968 23.478 1.00 0.00 H new ATOM 0 HG3 LYS A 5 27.924 -16.545 23.943 1.00 0.00 H new ATOM 0 HD2 LYS A 5 28.611 -16.586 21.518 1.00 0.00 H new ATOM 0 HD3 LYS A 5 26.964 -16.977 21.066 1.00 0.00 H new ATOM 0 HE2 LYS A 5 27.805 -14.461 22.596 1.00 0.00 H new ATOM 0 HE3 LYS A 5 27.436 -14.513 20.884 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 25.436 -13.882 21.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 25.217 -15.553 21.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 25.608 -14.928 23.176 1.00 0.00 H new ATOM 74 N LEU A 6 28.814 -21.217 24.605 1.00 0.00 N ATOM 75 CA LEU A 6 29.016 -22.664 24.549 1.00 0.00 C ATOM 76 C LEU A 6 28.314 -23.351 25.721 1.00 0.00 C ATOM 77 O LEU A 6 27.774 -24.447 25.571 1.00 0.00 O ATOM 78 CB LEU A 6 30.516 -23.022 24.550 1.00 0.00 C ATOM 79 CG LEU A 6 31.154 -22.696 23.184 1.00 0.00 C ATOM 80 CD1 LEU A 6 30.601 -23.625 22.085 1.00 0.00 C ATOM 81 CD2 LEU A 6 30.873 -21.233 22.815 1.00 0.00 C ATOM 0 H LEU A 6 29.666 -20.672 24.737 1.00 0.00 H new ATOM 0 HA LEU A 6 28.581 -23.021 23.616 1.00 0.00 H new ATOM 0 HB2 LEU A 6 31.027 -22.468 25.337 1.00 0.00 H new ATOM 0 HB3 LEU A 6 30.642 -24.082 24.773 1.00 0.00 H new ATOM 0 HG LEU A 6 32.230 -22.853 23.260 1.00 0.00 H new ATOM 0 HD11 LEU A 6 31.065 -23.376 21.131 1.00 0.00 H new ATOM 0 HD12 LEU A 6 30.824 -24.661 22.338 1.00 0.00 H new ATOM 0 HD13 LEU A 6 29.522 -23.495 22.008 1.00 0.00 H new ATOM 0 HD21 LEU A 6 31.326 -21.008 21.849 1.00 0.00 H new ATOM 0 HD22 LEU A 6 29.796 -21.073 22.757 1.00 0.00 H new ATOM 0 HD23 LEU A 6 31.297 -20.578 23.576 1.00 0.00 H new ATOM 93 N THR A 7 28.322 -22.707 26.888 1.00 0.00 N ATOM 94 CA THR A 7 27.679 -23.280 28.065 1.00 0.00 C ATOM 95 C THR A 7 26.183 -23.452 27.811 1.00 0.00 C ATOM 96 O THR A 7 25.539 -22.583 27.223 1.00 0.00 O ATOM 97 CB THR A 7 27.907 -22.374 29.280 1.00 0.00 C ATOM 98 OG1 THR A 7 29.293 -22.080 29.389 1.00 0.00 O ATOM 99 CG2 THR A 7 27.451 -23.090 30.554 1.00 0.00 C ATOM 0 H THR A 7 28.762 -21.799 27.041 1.00 0.00 H new ATOM 0 HA THR A 7 28.117 -24.258 28.268 1.00 0.00 H new ATOM 0 HB THR A 7 27.336 -21.454 29.155 1.00 0.00 H new ATOM 0 HG1 THR A 7 29.444 -21.499 30.164 1.00 0.00 H new ATOM 0 HG21 THR A 7 27.615 -22.441 31.415 1.00 0.00 H new ATOM 0 HG22 THR A 7 26.390 -23.329 30.477 1.00 0.00 H new ATOM 0 HG23 THR A 7 28.022 -24.010 30.679 1.00 0.00 H new ATOM 107 N ALA A 8 25.641 -24.587 28.242 1.00 0.00 N ATOM 108 CA ALA A 8 24.218 -24.874 28.040 1.00 0.00 C ATOM 109 C ALA A 8 23.350 -24.044 28.985 1.00 0.00 C ATOM 110 O ALA A 8 22.133 -24.213 29.028 1.00 0.00 O ATOM 111 CB ALA A 8 23.931 -26.364 28.266 1.00 0.00 C ATOM 0 H ALA A 8 26.157 -25.319 28.730 1.00 0.00 H new ATOM 0 HA ALA A 8 23.972 -24.610 27.011 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.870 -26.558 28.112 1.00 0.00 H new ATOM 0 HB2 ALA A 8 24.514 -26.958 27.562 1.00 0.00 H new ATOM 0 HB3 ALA A 8 24.205 -26.637 29.285 1.00 0.00 H new ATOM 117 N ASP A 9 23.983 -23.150 29.737 1.00 0.00 N ATOM 118 CA ASP A 9 23.255 -22.301 30.677 1.00 0.00 C ATOM 119 C ASP A 9 22.649 -21.100 29.959 1.00 0.00 C ATOM 120 O ASP A 9 22.050 -20.227 30.586 1.00 0.00 O ATOM 121 CB ASP A 9 24.196 -21.817 31.782 1.00 0.00 C ATOM 122 CG ASP A 9 25.251 -20.881 31.202 1.00 0.00 C ATOM 123 OD1 ASP A 9 25.222 -20.652 30.004 1.00 0.00 O ATOM 124 OD2 ASP A 9 26.075 -20.404 31.966 1.00 0.00 O1- ATOM 0 H ASP A 9 24.991 -22.994 29.716 1.00 0.00 H new ATOM 0 HA ASP A 9 22.450 -22.889 31.118 1.00 0.00 H new ATOM 0 HB2 ASP A 9 23.626 -21.301 32.555 1.00 0.00 H new ATOM 0 HB3 ASP A 9 24.679 -22.670 32.258 1.00 0.00 H new ATOM 129 N ALA A 10 22.810 -21.062 28.640 1.00 0.00 N ATOM 130 CA ALA A 10 22.271 -19.956 27.850 1.00 0.00 C ATOM 131 C ALA A 10 20.751 -19.895 27.984 1.00 0.00 C ATOM 132 O ALA A 10 20.151 -18.828 27.850 1.00 0.00 O ATOM 133 CB ALA A 10 22.656 -20.093 26.367 1.00 0.00 C ATOM 0 H ALA A 10 23.302 -21.773 28.100 1.00 0.00 H new ATOM 0 HA ALA A 10 22.703 -19.032 28.235 1.00 0.00 H new ATOM 0 HB1 ALA A 10 22.241 -19.256 25.805 1.00 0.00 H new ATOM 0 HB2 ALA A 10 23.742 -20.092 26.271 1.00 0.00 H new ATOM 0 HB3 ALA A 10 22.258 -21.028 25.973 1.00 0.00 H new ATOM 139 N GLU A 11 20.132 -21.043 28.255 1.00 0.00 N ATOM 140 CA GLU A 11 18.681 -21.093 28.408 1.00 0.00 C ATOM 141 C GLU A 11 18.238 -20.231 29.589 1.00 0.00 C ATOM 142 O GLU A 11 17.189 -19.587 29.535 1.00 0.00 O ATOM 143 CB GLU A 11 18.197 -22.541 28.591 1.00 0.00 C ATOM 144 CG GLU A 11 18.366 -23.303 27.275 1.00 0.00 C ATOM 145 CD GLU A 11 18.049 -24.779 27.483 1.00 0.00 C ATOM 146 OE1 GLU A 11 17.929 -25.184 28.628 1.00 0.00 O ATOM 147 OE2 GLU A 11 17.929 -25.484 26.495 1.00 0.00 O1- ATOM 0 H GLU A 11 20.606 -21.939 28.372 1.00 0.00 H new ATOM 0 HA GLU A 11 18.231 -20.696 27.498 1.00 0.00 H new ATOM 0 HB2 GLU A 11 18.766 -23.029 29.382 1.00 0.00 H new ATOM 0 HB3 GLU A 11 17.151 -22.551 28.898 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.706 -22.884 26.515 1.00 0.00 H new ATOM 0 HG3 GLU A 11 19.386 -23.190 26.908 1.00 0.00 H new ATOM 154 N LEU A 12 19.040 -20.212 30.654 1.00 0.00 N ATOM 155 CA LEU A 12 18.706 -19.410 31.829 1.00 0.00 C ATOM 156 C LEU A 12 18.713 -17.923 31.476 1.00 0.00 C ATOM 157 O LEU A 12 17.912 -17.150 32.002 1.00 0.00 O ATOM 158 CB LEU A 12 19.681 -19.685 32.991 1.00 0.00 C ATOM 159 CG LEU A 12 19.464 -21.100 33.556 1.00 0.00 C ATOM 160 CD1 LEU A 12 20.595 -21.420 34.540 1.00 0.00 C ATOM 161 CD2 LEU A 12 18.105 -21.192 34.283 1.00 0.00 C ATOM 0 H LEU A 12 19.913 -20.735 30.727 1.00 0.00 H new ATOM 0 HA LEU A 12 17.705 -19.694 32.154 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.709 -19.580 32.643 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.534 -18.946 33.779 1.00 0.00 H new ATOM 0 HG LEU A 12 19.466 -21.817 32.735 1.00 0.00 H new ATOM 0 HD11 LEU A 12 20.451 -22.421 34.947 1.00 0.00 H new ATOM 0 HD12 LEU A 12 21.553 -21.373 34.021 1.00 0.00 H new ATOM 0 HD13 LEU A 12 20.587 -20.694 35.353 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.970 -22.200 34.675 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.083 -20.477 35.105 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.301 -20.965 33.582 1.00 0.00 H new ATOM 173 N GLN A 13 19.620 -17.524 30.583 1.00 0.00 N ATOM 174 CA GLN A 13 19.709 -16.123 30.175 1.00 0.00 C ATOM 175 C GLN A 13 18.450 -15.703 29.420 1.00 0.00 C ATOM 176 O GLN A 13 18.056 -14.537 29.460 1.00 0.00 O ATOM 177 CB GLN A 13 20.949 -15.878 29.294 1.00 0.00 C ATOM 178 CG GLN A 13 22.237 -16.012 30.123 1.00 0.00 C ATOM 179 CD GLN A 13 22.286 -14.942 31.209 1.00 0.00 C ATOM 180 OE1 GLN A 13 22.044 -13.766 30.935 1.00 0.00 O ATOM 181 NE2 GLN A 13 22.589 -15.280 32.432 1.00 0.00 N ATOM 0 H GLN A 13 20.295 -18.143 30.134 1.00 0.00 H new ATOM 0 HA GLN A 13 19.802 -15.521 31.079 1.00 0.00 H new ATOM 0 HB2 GLN A 13 20.964 -16.592 28.471 1.00 0.00 H new ATOM 0 HB3 GLN A 13 20.897 -14.883 28.852 1.00 0.00 H new ATOM 0 HG2 GLN A 13 22.283 -17.002 30.577 1.00 0.00 H new ATOM 0 HG3 GLN A 13 23.107 -15.919 29.473 1.00 0.00 H new ATOM 0 HE21 GLN A 13 22.789 -16.255 32.657 1.00 0.00 H new ATOM 0 HE22 GLN A 13 22.626 -14.570 33.163 1.00 0.00 H new ATOM 190 N ARG A 14 17.822 -16.652 28.729 1.00 0.00 N ATOM 191 CA ARG A 14 16.611 -16.349 27.971 1.00 0.00 C ATOM 192 C ARG A 14 15.497 -15.869 28.900 1.00 0.00 C ATOM 193 O ARG A 14 14.719 -14.986 28.537 1.00 0.00 O ATOM 194 CB ARG A 14 16.145 -17.572 27.164 1.00 0.00 C ATOM 195 CG ARG A 14 17.140 -17.845 26.036 1.00 0.00 C ATOM 196 CD ARG A 14 16.688 -19.068 25.239 1.00 0.00 C ATOM 197 NE ARG A 14 17.635 -19.351 24.168 1.00 0.00 N ATOM 198 CZ ARG A 14 17.577 -18.703 23.008 1.00 0.00 C ATOM 199 NH1 ARG A 14 18.440 -18.970 22.067 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 16.657 -17.800 22.813 1.00 0.00 N ATOM 0 H ARG A 14 18.126 -17.624 28.678 1.00 0.00 H new ATOM 0 HA ARG A 14 16.847 -15.548 27.271 1.00 0.00 H new ATOM 0 HB2 ARG A 14 16.068 -18.443 27.815 1.00 0.00 H new ATOM 0 HB3 ARG A 14 15.152 -17.393 26.752 1.00 0.00 H new ATOM 0 HG2 ARG A 14 17.210 -16.977 25.381 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.135 -18.014 26.448 1.00 0.00 H new ATOM 0 HD2 ARG A 14 16.607 -19.931 25.899 1.00 0.00 H new ATOM 0 HD3 ARG A 14 15.697 -18.892 24.821 1.00 0.00 H new ATOM 0 HE ARG A 14 18.355 -20.059 24.311 1.00 0.00 H new ATOM 0 HH11 ARG A 14 19.160 -19.676 22.221 1.00 0.00 H new ATOM 0 HH12 ARG A 14 18.395 -18.473 21.178 1.00 0.00 H new ATOM 0 HH21 ARG A 14 15.983 -17.591 23.550 1.00 0.00 H new ATOM 0 HH22 ARG A 14 16.611 -17.302 21.924 1.00 0.00 H new ATOM 214 N LEU A 15 15.416 -16.448 30.099 1.00 0.00 N ATOM 215 CA LEU A 15 14.385 -16.052 31.051 1.00 0.00 C ATOM 216 C LEU A 15 14.563 -14.587 31.452 1.00 0.00 C ATOM 217 O LEU A 15 13.584 -13.868 31.644 1.00 0.00 O ATOM 218 CB LEU A 15 14.411 -16.953 32.301 1.00 0.00 C ATOM 219 CG LEU A 15 13.964 -18.376 31.935 1.00 0.00 C ATOM 220 CD1 LEU A 15 14.199 -19.296 33.137 1.00 0.00 C ATOM 221 CD2 LEU A 15 12.469 -18.395 31.547 1.00 0.00 C ATOM 0 H LEU A 15 16.043 -17.182 30.428 1.00 0.00 H new ATOM 0 HA LEU A 15 13.416 -16.169 30.566 1.00 0.00 H new ATOM 0 HB2 LEU A 15 15.416 -16.976 32.721 1.00 0.00 H new ATOM 0 HB3 LEU A 15 13.754 -16.543 33.068 1.00 0.00 H new ATOM 0 HG LEU A 15 14.544 -18.723 31.080 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.884 -20.309 32.887 1.00 0.00 H new ATOM 0 HD12 LEU A 15 15.259 -19.298 33.392 1.00 0.00 H new ATOM 0 HD13 LEU A 15 13.621 -18.937 33.989 1.00 0.00 H new ATOM 0 HD21 LEU A 15 12.172 -19.412 31.291 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.871 -18.043 32.387 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.308 -17.743 30.688 1.00 0.00 H new ATOM 233 N LYS A 16 15.814 -14.147 31.575 1.00 0.00 N ATOM 234 CA LYS A 16 16.096 -12.762 31.950 1.00 0.00 C ATOM 235 C LYS A 16 15.568 -11.794 30.886 1.00 0.00 C ATOM 236 O LYS A 16 15.111 -10.698 31.210 1.00 0.00 O ATOM 237 CB LYS A 16 17.606 -12.543 32.176 1.00 0.00 C ATOM 238 CG LYS A 16 17.846 -11.126 32.717 1.00 0.00 C ATOM 239 CD LYS A 16 19.351 -10.845 32.834 1.00 0.00 C ATOM 240 CE LYS A 16 19.945 -11.594 34.033 1.00 0.00 C ATOM 241 NZ LYS A 16 21.349 -11.140 34.248 1.00 0.00 N1+ ATOM 0 H LYS A 16 16.642 -14.723 31.422 1.00 0.00 H new ATOM 0 HA LYS A 16 15.581 -12.560 32.889 1.00 0.00 H new ATOM 0 HB2 LYS A 16 17.989 -13.282 32.880 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.148 -12.683 31.241 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.383 -10.394 32.055 1.00 0.00 H new ATOM 0 HG3 LYS A 16 17.372 -11.017 33.693 1.00 0.00 H new ATOM 0 HD2 LYS A 16 19.857 -11.152 31.919 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.519 -9.774 32.947 1.00 0.00 H new ATOM 0 HE2 LYS A 16 19.349 -11.406 34.926 1.00 0.00 H new ATOM 0 HE3 LYS A 16 19.921 -12.669 33.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 21.757 -11.645 35.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 21.913 -11.340 33.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 21.358 -10.117 34.436 1.00 0.00 H new ATOM 255 N ASN A 17 15.655 -12.191 29.611 1.00 0.00 N ATOM 256 CA ASN A 17 15.204 -11.336 28.505 1.00 0.00 C ATOM 257 C ASN A 17 13.811 -11.734 28.019 1.00 0.00 C ATOM 258 O ASN A 17 13.394 -11.340 26.929 1.00 0.00 O ATOM 259 CB ASN A 17 16.190 -11.427 27.335 1.00 0.00 C ATOM 260 CG ASN A 17 17.507 -10.757 27.709 1.00 0.00 C ATOM 261 OD1 ASN A 17 17.547 -9.931 28.622 1.00 0.00 O ATOM 262 ND2 ASN A 17 18.594 -11.066 27.056 1.00 0.00 N ATOM 0 H ASN A 17 16.031 -13.093 29.320 1.00 0.00 H new ATOM 0 HA ASN A 17 15.160 -10.313 28.878 1.00 0.00 H new ATOM 0 HB2 ASN A 17 16.365 -12.471 27.076 1.00 0.00 H new ATOM 0 HB3 ASN A 17 15.766 -10.947 26.453 1.00 0.00 H new ATOM 0 HD21 ASN A 17 19.480 -10.623 27.301 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.558 -11.750 26.300 1.00 0.00 H new ATOM 269 N GLU A 18 13.094 -12.513 28.820 1.00 0.00 N ATOM 270 CA GLU A 18 11.753 -12.947 28.437 1.00 0.00 C ATOM 271 C GLU A 18 10.845 -11.741 28.217 1.00 0.00 C ATOM 272 O GLU A 18 9.804 -11.845 27.569 1.00 0.00 O ATOM 273 CB GLU A 18 11.151 -13.850 29.522 1.00 0.00 C ATOM 274 CG GLU A 18 10.889 -13.037 30.793 1.00 0.00 C ATOM 275 CD GLU A 18 10.491 -13.969 31.933 1.00 0.00 C ATOM 276 OE1 GLU A 18 10.452 -15.167 31.706 1.00 0.00 O ATOM 277 OE2 GLU A 18 10.231 -13.471 33.016 1.00 0.00 O1- ATOM 0 H GLU A 18 13.412 -12.854 29.727 1.00 0.00 H new ATOM 0 HA GLU A 18 11.831 -13.510 27.507 1.00 0.00 H new ATOM 0 HB2 GLU A 18 10.221 -14.292 29.165 1.00 0.00 H new ATOM 0 HB3 GLU A 18 11.831 -14.673 29.741 1.00 0.00 H new ATOM 0 HG2 GLU A 18 11.782 -12.475 31.066 1.00 0.00 H new ATOM 0 HG3 GLU A 18 10.097 -12.310 30.613 1.00 0.00 H new ATOM 284 N ARG A 19 11.248 -10.595 28.756 1.00 0.00 N ATOM 285 CA ARG A 19 10.463 -9.374 28.610 1.00 0.00 C ATOM 286 C ARG A 19 10.350 -8.985 27.139 1.00 0.00 C ATOM 287 O ARG A 19 9.435 -8.263 26.746 1.00 0.00 O ATOM 288 CB ARG A 19 11.111 -8.231 29.396 1.00 0.00 C ATOM 289 CG ARG A 19 12.470 -7.891 28.782 1.00 0.00 C ATOM 290 CD ARG A 19 13.218 -6.927 29.703 1.00 0.00 C ATOM 291 NE ARG A 19 12.484 -5.669 29.822 1.00 0.00 N ATOM 292 CZ ARG A 19 12.658 -4.681 28.948 1.00 0.00 C ATOM 293 NH1 ARG A 19 11.991 -3.567 29.083 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 13.494 -4.825 27.956 1.00 0.00 N ATOM 0 H ARG A 19 12.107 -10.486 29.294 1.00 0.00 H new ATOM 0 HA ARG A 19 9.464 -9.559 29.005 1.00 0.00 H new ATOM 0 HB2 ARG A 19 10.464 -7.354 29.381 1.00 0.00 H new ATOM 0 HB3 ARG A 19 11.234 -8.518 30.440 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.054 -8.800 28.638 1.00 0.00 H new ATOM 0 HG3 ARG A 19 12.334 -7.440 27.799 1.00 0.00 H new ATOM 0 HD2 ARG A 19 13.344 -7.377 30.688 1.00 0.00 H new ATOM 0 HD3 ARG A 19 14.217 -6.738 29.309 1.00 0.00 H new ATOM 0 HE ARG A 19 11.825 -5.546 30.591 1.00 0.00 H new ATOM 0 HH11 ARG A 19 11.337 -3.455 29.858 1.00 0.00 H new ATOM 0 HH12 ARG A 19 12.124 -2.809 28.414 1.00 0.00 H new ATOM 0 HH21 ARG A 19 14.015 -5.696 27.850 1.00 0.00 H new ATOM 0 HH22 ARG A 19 13.627 -4.067 27.287 1.00 0.00 H new ATOM 308 N HIS A 20 11.287 -9.472 26.330 1.00 0.00 N ATOM 309 CA HIS A 20 11.278 -9.166 24.900 1.00 0.00 C ATOM 310 C HIS A 20 9.996 -9.686 24.247 1.00 0.00 C ATOM 311 O HIS A 20 9.429 -9.025 23.377 1.00 0.00 O ATOM 312 CB HIS A 20 12.516 -9.750 24.194 1.00 0.00 C ATOM 313 CG HIS A 20 12.443 -9.431 22.726 1.00 0.00 C ATOM 314 ND1 HIS A 20 12.640 -8.149 22.237 1.00 0.00 N ATOM 315 CD2 HIS A 20 12.195 -10.217 21.628 1.00 0.00 C ATOM 316 CE1 HIS A 20 12.509 -8.202 20.898 1.00 0.00 C ATOM 317 NE2 HIS A 20 12.239 -9.439 20.475 1.00 0.00 N ATOM 0 H HIS A 20 12.053 -10.073 26.634 1.00 0.00 H new ATOM 0 HA HIS A 20 11.311 -8.082 24.792 1.00 0.00 H new ATOM 0 HB2 HIS A 20 13.426 -9.332 24.625 1.00 0.00 H new ATOM 0 HB3 HIS A 20 12.559 -10.829 24.342 1.00 0.00 H new ATOM 0 HD2 HIS A 20 11.996 -11.278 21.655 1.00 0.00 H new ATOM 0 HE1 HIS A 20 12.610 -7.347 20.245 1.00 0.00 H new ATOM 0 HE2 HIS A 20 12.096 -9.748 19.513 1.00 0.00 H new ATOM 325 N GLU A 21 9.542 -10.868 24.665 1.00 0.00 N ATOM 326 CA GLU A 21 8.324 -11.442 24.097 1.00 0.00 C ATOM 327 C GLU A 21 7.125 -10.534 24.375 1.00 0.00 C ATOM 328 O GLU A 21 6.248 -10.382 23.525 1.00 0.00 O ATOM 329 CB GLU A 21 8.065 -12.861 24.644 1.00 0.00 C ATOM 330 CG GLU A 21 6.816 -13.445 23.978 1.00 0.00 C ATOM 331 CD GLU A 21 6.591 -14.876 24.455 1.00 0.00 C ATOM 332 OE1 GLU A 21 7.382 -15.342 25.259 1.00 0.00 O ATOM 333 OE2 GLU A 21 5.631 -15.483 24.011 1.00 0.00 O1- ATOM 0 H GLU A 21 9.991 -11.438 25.382 1.00 0.00 H new ATOM 0 HA GLU A 21 8.462 -11.520 23.019 1.00 0.00 H new ATOM 0 HB2 GLU A 21 8.926 -13.500 24.449 1.00 0.00 H new ATOM 0 HB3 GLU A 21 7.931 -12.827 25.725 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.947 -12.832 24.217 1.00 0.00 H new ATOM 0 HG3 GLU A 21 6.930 -13.428 22.894 1.00 0.00 H new ATOM 340 N GLU A 22 7.087 -9.930 25.563 1.00 0.00 N ATOM 341 CA GLU A 22 5.982 -9.040 25.913 1.00 0.00 C ATOM 342 C GLU A 22 5.935 -7.844 24.960 1.00 0.00 C ATOM 343 O GLU A 22 4.856 -7.390 24.580 1.00 0.00 O ATOM 344 CB GLU A 22 6.087 -8.564 27.376 1.00 0.00 C ATOM 345 CG GLU A 22 4.876 -7.689 27.718 1.00 0.00 C ATOM 346 CD GLU A 22 4.935 -7.267 29.182 1.00 0.00 C ATOM 347 OE1 GLU A 22 5.879 -7.653 29.852 1.00 0.00 O ATOM 348 OE2 GLU A 22 4.035 -6.564 29.611 1.00 0.00 O1- ATOM 0 H GLU A 22 7.796 -10.038 26.288 1.00 0.00 H new ATOM 0 HA GLU A 22 5.054 -9.603 25.812 1.00 0.00 H new ATOM 0 HB2 GLU A 22 6.130 -9.422 28.046 1.00 0.00 H new ATOM 0 HB3 GLU A 22 7.009 -8.000 27.521 1.00 0.00 H new ATOM 0 HG2 GLU A 22 4.861 -6.807 27.077 1.00 0.00 H new ATOM 0 HG3 GLU A 22 3.954 -8.238 27.526 1.00 0.00 H new ATOM 355 N ALA A 23 7.106 -7.336 24.575 1.00 0.00 N ATOM 356 CA ALA A 23 7.163 -6.191 23.665 1.00 0.00 C ATOM 357 C ALA A 23 6.542 -6.548 22.316 1.00 0.00 C ATOM 358 O ALA A 23 6.045 -5.675 21.605 1.00 0.00 O ATOM 359 CB ALA A 23 8.611 -5.718 23.462 1.00 0.00 C ATOM 0 H ALA A 23 8.014 -7.692 24.873 1.00 0.00 H new ATOM 0 HA ALA A 23 6.593 -5.379 24.116 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.624 -4.867 22.782 1.00 0.00 H new ATOM 0 HB2 ALA A 23 9.035 -5.422 24.422 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.203 -6.529 23.039 1.00 0.00 H new ATOM 365 N GLU A 24 6.573 -7.832 21.966 1.00 0.00 N ATOM 366 CA GLU A 24 6.006 -8.276 20.693 1.00 0.00 C ATOM 367 C GLU A 24 4.504 -7.988 20.648 1.00 0.00 C ATOM 368 O GLU A 24 3.972 -7.613 19.603 1.00 0.00 O ATOM 369 CB GLU A 24 6.279 -9.773 20.449 1.00 0.00 C ATOM 370 CG GLU A 24 5.727 -10.175 19.078 1.00 0.00 C ATOM 371 CD GLU A 24 6.059 -11.635 18.792 1.00 0.00 C ATOM 372 OE1 GLU A 24 6.678 -12.259 19.638 1.00 0.00 O ATOM 373 OE2 GLU A 24 5.688 -12.109 17.731 1.00 0.00 O1- ATOM 0 H GLU A 24 6.978 -8.575 22.536 1.00 0.00 H new ATOM 0 HA GLU A 24 6.493 -7.716 19.895 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.350 -9.970 20.494 1.00 0.00 H new ATOM 0 HB3 GLU A 24 5.811 -10.371 21.231 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.647 -10.027 19.054 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.154 -9.538 18.304 1.00 0.00 H new ATOM 380 N LEU A 25 3.820 -8.163 21.779 1.00 0.00 N ATOM 381 CA LEU A 25 2.382 -7.912 21.830 1.00 0.00 C ATOM 382 C LEU A 25 2.084 -6.445 21.523 1.00 0.00 C ATOM 383 O LEU A 25 1.085 -6.134 20.873 1.00 0.00 O ATOM 384 CB LEU A 25 1.796 -8.297 23.200 1.00 0.00 C ATOM 385 CG LEU A 25 1.732 -9.823 23.328 1.00 0.00 C ATOM 386 CD1 LEU A 25 3.146 -10.417 23.269 1.00 0.00 C ATOM 387 CD2 LEU A 25 1.074 -10.188 24.662 1.00 0.00 C ATOM 0 H LEU A 25 4.232 -8.473 22.659 1.00 0.00 H new ATOM 0 HA LEU A 25 1.908 -8.535 21.072 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.411 -7.882 23.998 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.799 -7.872 23.312 1.00 0.00 H new ATOM 0 HG LEU A 25 1.145 -10.230 22.504 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.089 -11.502 23.361 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.610 -10.157 22.318 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.744 -10.015 24.087 1.00 0.00 H new ATOM 0 HD21 LEU A 25 1.025 -11.273 24.759 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.662 -9.776 25.482 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.066 -9.775 24.695 1.00 0.00 H new ATOM 399 N GLU A 26 2.951 -5.545 21.987 1.00 0.00 N ATOM 400 CA GLU A 26 2.751 -4.118 21.741 1.00 0.00 C ATOM 401 C GLU A 26 2.786 -3.828 20.239 1.00 0.00 C ATOM 402 O GLU A 26 2.021 -2.997 19.747 1.00 0.00 O ATOM 403 CB GLU A 26 3.803 -3.269 22.482 1.00 0.00 C ATOM 404 CG GLU A 26 3.521 -1.783 22.242 1.00 0.00 C ATOM 405 CD GLU A 26 4.512 -0.931 23.028 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.352 -1.506 23.701 1.00 0.00 O ATOM 407 OE2 GLU A 26 4.415 0.281 22.947 1.00 0.00 O1- ATOM 0 H GLU A 26 3.786 -5.774 22.527 1.00 0.00 H new ATOM 0 HA GLU A 26 1.770 -3.843 22.129 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.776 -3.487 23.550 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.803 -3.522 22.130 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.598 -1.557 21.178 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.502 -1.544 22.546 1.00 0.00 H new ATOM 414 N ARG A 27 3.669 -4.513 19.512 1.00 0.00 N ATOM 415 CA ARG A 27 3.770 -4.302 18.068 1.00 0.00 C ATOM 416 C ARG A 27 2.444 -4.644 17.385 1.00 0.00 C ATOM 417 O ARG A 27 2.025 -3.956 16.455 1.00 0.00 O ATOM 418 CB ARG A 27 4.935 -5.124 17.467 1.00 0.00 C ATOM 419 CG ARG A 27 4.964 -5.015 15.929 1.00 0.00 C ATOM 420 CD ARG A 27 5.158 -3.561 15.489 1.00 0.00 C ATOM 421 NE ARG A 27 5.422 -3.505 14.055 1.00 0.00 N ATOM 422 CZ ARG A 27 5.486 -2.343 13.414 1.00 0.00 C ATOM 423 NH1 ARG A 27 5.721 -2.319 12.129 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 5.317 -1.226 14.066 1.00 0.00 N ATOM 0 H ARG A 27 4.314 -5.207 19.891 1.00 0.00 H new ATOM 0 HA ARG A 27 3.984 -3.248 17.889 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.881 -4.770 17.876 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.833 -6.170 17.758 1.00 0.00 H new ATOM 0 HG2 ARG A 27 5.771 -5.630 15.532 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.034 -5.404 15.515 1.00 0.00 H new ATOM 0 HD2 ARG A 27 4.268 -2.979 15.726 1.00 0.00 H new ATOM 0 HD3 ARG A 27 5.987 -3.114 16.038 1.00 0.00 H new ATOM 0 HE ARG A 27 5.560 -4.372 13.536 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.855 -3.192 11.619 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.770 -1.427 11.636 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.135 -1.244 15.070 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.366 -0.335 13.572 1.00 0.00 H new ATOM 438 N LEU A 28 1.783 -5.703 17.853 1.00 0.00 N ATOM 439 CA LEU A 28 0.506 -6.104 17.267 1.00 0.00 C ATOM 440 C LEU A 28 -0.540 -5.010 17.481 1.00 0.00 C ATOM 441 O LEU A 28 -1.384 -4.773 16.615 1.00 0.00 O ATOM 442 CB LEU A 28 0.011 -7.438 17.859 1.00 0.00 C ATOM 443 CG LEU A 28 0.901 -8.600 17.378 1.00 0.00 C ATOM 444 CD1 LEU A 28 0.530 -9.866 18.160 1.00 0.00 C ATOM 445 CD2 LEU A 28 0.704 -8.847 15.867 1.00 0.00 C ATOM 0 H LEU A 28 2.104 -6.289 18.623 1.00 0.00 H new ATOM 0 HA LEU A 28 0.658 -6.248 16.197 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.024 -7.388 18.948 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.022 -7.615 17.561 1.00 0.00 H new ATOM 0 HG LEU A 28 1.946 -8.345 17.551 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.154 -10.695 17.827 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.690 -9.696 19.225 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.518 -10.108 17.985 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.341 -9.671 15.547 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.339 -9.098 15.672 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.970 -7.947 15.313 1.00 0.00 H new ATOM 457 N LYS A 29 -0.485 -4.342 18.634 1.00 0.00 N ATOM 458 CA LYS A 29 -1.441 -3.277 18.931 1.00 0.00 C ATOM 459 C LYS A 29 -1.319 -2.149 17.905 1.00 0.00 C ATOM 460 O LYS A 29 -2.323 -1.566 17.496 1.00 0.00 O ATOM 461 CB LYS A 29 -1.244 -2.734 20.362 1.00 0.00 C ATOM 462 CG LYS A 29 -2.286 -1.650 20.652 1.00 0.00 C ATOM 463 CD LYS A 29 -2.108 -1.143 22.084 1.00 0.00 C ATOM 464 CE LYS A 29 -3.144 -0.056 22.375 1.00 0.00 C ATOM 465 NZ LYS A 29 -2.975 0.431 23.773 1.00 0.00 N1+ ATOM 0 H LYS A 29 0.202 -4.517 19.368 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.445 -3.697 18.869 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.338 -3.545 21.085 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -0.240 -2.325 20.471 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.176 -0.826 19.947 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.291 -2.051 20.519 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -2.222 -1.966 22.789 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.102 -0.746 22.218 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -3.026 0.770 21.674 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.150 -0.451 22.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -3.679 1.170 23.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.108 -0.360 24.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.019 0.824 23.891 1.00 0.00 H new ATOM 479 N SER A 30 -0.089 -1.840 17.489 1.00 0.00 N ATOM 480 CA SER A 30 0.127 -0.778 16.512 1.00 0.00 C ATOM 481 C SER A 30 -0.570 -1.109 15.192 1.00 0.00 C ATOM 482 O SER A 30 -1.110 -0.222 14.532 1.00 0.00 O ATOM 483 CB SER A 30 1.628 -0.542 16.282 1.00 0.00 C ATOM 484 OG SER A 30 2.208 -0.036 17.478 1.00 0.00 O ATOM 0 H SER A 30 0.760 -2.305 17.810 1.00 0.00 H new ATOM 0 HA SER A 30 -0.306 0.140 16.911 1.00 0.00 H new ATOM 0 HB2 SER A 30 2.115 -1.473 15.993 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.777 0.163 15.464 1.00 0.00 H new ATOM 0 HG SER A 30 3.166 0.115 17.338 1.00 0.00 H new ATOM 490 N GLU A 31 -0.560 -2.386 14.807 1.00 0.00 N ATOM 491 CA GLU A 31 -1.204 -2.796 13.561 1.00 0.00 C ATOM 492 C GLU A 31 -2.708 -2.512 13.629 1.00 0.00 C ATOM 493 O GLU A 31 -3.316 -2.117 12.635 1.00 0.00 O ATOM 494 CB GLU A 31 -0.949 -4.288 13.265 1.00 0.00 C ATOM 495 CG GLU A 31 -1.598 -4.681 11.931 1.00 0.00 C ATOM 496 CD GLU A 31 -0.966 -3.898 10.786 1.00 0.00 C ATOM 497 OE1 GLU A 31 0.141 -3.417 10.961 1.00 0.00 O ATOM 498 OE2 GLU A 31 -1.599 -3.790 9.748 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.120 -3.143 15.331 1.00 0.00 H new ATOM 0 HA GLU A 31 -0.770 -2.217 12.746 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.123 -4.481 13.227 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -1.355 -4.901 14.070 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -1.476 -5.751 11.760 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.669 -4.484 11.968 1.00 0.00 H new ATOM 505 N ALA A 32 -3.302 -2.723 14.805 1.00 0.00 N ATOM 506 CA ALA A 32 -4.738 -2.492 14.982 1.00 0.00 C ATOM 507 C ALA A 32 -5.082 -1.021 14.748 1.00 0.00 C ATOM 508 O ALA A 32 -6.227 -0.684 14.450 1.00 0.00 O ATOM 509 CB ALA A 32 -5.186 -2.903 16.391 1.00 0.00 C ATOM 0 H ALA A 32 -2.818 -3.050 15.641 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.265 -3.103 14.249 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.255 -2.723 16.500 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -4.979 -3.962 16.544 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -4.642 -2.316 17.131 1.00 0.00 H new ATOM 515 N ALA A 33 -4.087 -0.148 14.895 1.00 0.00 N ATOM 516 CA ALA A 33 -4.309 1.286 14.705 1.00 0.00 C ATOM 517 C ALA A 33 -4.768 1.586 13.279 1.00 0.00 C ATOM 518 O ALA A 33 -5.468 2.570 13.042 1.00 0.00 O ATOM 519 CB ALA A 33 -3.035 2.088 15.020 1.00 0.00 C ATOM 0 H ALA A 33 -3.131 -0.403 15.142 1.00 0.00 H new ATOM 0 HA ALA A 33 -5.095 1.589 15.397 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -3.228 3.150 14.871 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.742 1.914 16.056 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.231 1.768 14.357 1.00 0.00 H new ATOM 525 N ASP A 34 -4.373 0.742 12.329 1.00 0.00 N ATOM 526 CA ASP A 34 -4.766 0.952 10.937 1.00 0.00 C ATOM 527 C ASP A 34 -6.288 0.911 10.796 1.00 0.00 C ATOM 528 O ASP A 34 -6.865 1.680 10.025 1.00 0.00 O ATOM 529 CB ASP A 34 -4.112 -0.085 10.007 1.00 0.00 C ATOM 530 CG ASP A 34 -4.469 0.225 8.556 1.00 0.00 C ATOM 531 OD1 ASP A 34 -5.303 1.090 8.344 1.00 0.00 O ATOM 532 OD2 ASP A 34 -3.902 -0.406 7.679 1.00 0.00 O1- ATOM 0 H ASP A 34 -3.791 -0.080 12.492 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.414 1.939 10.638 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.030 -0.071 10.136 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.452 -1.087 10.269 1.00 0.00 H new ATOM 537 N HIS A 35 -6.942 0.019 11.542 1.00 0.00 N ATOM 538 CA HIS A 35 -8.398 -0.088 11.475 1.00 0.00 C ATOM 539 C HIS A 35 -9.057 1.133 12.112 1.00 0.00 C ATOM 540 O HIS A 35 -10.155 1.531 11.718 1.00 0.00 O ATOM 541 CB HIS A 35 -8.880 -1.368 12.174 1.00 0.00 C ATOM 542 CG HIS A 35 -8.405 -2.568 11.402 1.00 0.00 C ATOM 543 ND1 HIS A 35 -8.946 -2.921 10.177 1.00 0.00 N ATOM 544 CD2 HIS A 35 -7.439 -3.507 11.670 1.00 0.00 C ATOM 545 CE1 HIS A 35 -8.308 -4.028 9.755 1.00 0.00 C ATOM 546 NE2 HIS A 35 -7.381 -4.428 10.629 1.00 0.00 N ATOM 0 H HIS A 35 -6.494 -0.630 12.189 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.685 -0.133 10.424 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.498 -1.404 13.194 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.968 -1.372 12.240 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.819 -3.527 12.554 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.520 -4.531 8.823 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.763 -5.236 10.550 1.00 0.00 H new ATOM 554 N ASP A 36 -8.384 1.727 13.097 1.00 0.00 N ATOM 555 CA ASP A 36 -8.923 2.904 13.773 1.00 0.00 C ATOM 556 C ASP A 36 -9.085 4.060 12.785 1.00 0.00 C ATOM 557 O ASP A 36 -10.009 4.865 12.910 1.00 0.00 O ATOM 558 CB ASP A 36 -8.023 3.333 14.943 1.00 0.00 C ATOM 559 CG ASP A 36 -8.136 2.324 16.082 1.00 0.00 C ATOM 560 OD1 ASP A 36 -9.046 1.512 16.041 1.00 0.00 O ATOM 561 OD2 ASP A 36 -7.310 2.378 16.979 1.00 0.00 O1- ATOM 0 H ASP A 36 -7.475 1.416 13.441 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.902 2.640 14.174 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.988 3.404 14.610 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -8.314 4.324 15.293 1.00 0.00 H new ATOM 566 N LYS A 37 -8.184 4.141 11.808 1.00 0.00 N ATOM 567 CA LYS A 37 -8.250 5.214 10.816 1.00 0.00 C ATOM 568 C LYS A 37 -9.577 5.159 10.057 1.00 0.00 C ATOM 569 O LYS A 37 -10.168 6.197 9.765 1.00 0.00 O ATOM 570 CB LYS A 37 -7.058 5.139 9.839 1.00 0.00 C ATOM 571 CG LYS A 37 -7.142 6.291 8.831 1.00 0.00 C ATOM 572 CD LYS A 37 -5.934 6.232 7.894 1.00 0.00 C ATOM 573 CE LYS A 37 -6.044 7.343 6.847 1.00 0.00 C ATOM 574 NZ LYS A 37 -6.006 8.669 7.525 1.00 0.00 N1+ ATOM 0 H LYS A 37 -7.411 3.488 11.682 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.192 6.167 11.342 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.119 5.194 10.391 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.065 4.183 9.315 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.066 6.220 8.257 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.164 7.247 9.355 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.012 6.346 8.465 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -5.888 5.259 7.404 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -5.226 7.265 6.131 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.971 7.237 6.284 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -5.758 9.405 6.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -6.940 8.877 7.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -5.293 8.651 8.282 1.00 0.00 H new ATOM 588 N LYS A 38 -10.050 3.951 9.741 1.00 0.00 N ATOM 589 CA LYS A 38 -11.313 3.812 9.022 1.00 0.00 C ATOM 590 C LYS A 38 -12.468 4.366 9.858 1.00 0.00 C ATOM 591 O LYS A 38 -13.398 4.966 9.320 1.00 0.00 O ATOM 592 CB LYS A 38 -11.580 2.344 8.651 1.00 0.00 C ATOM 593 CG LYS A 38 -10.587 1.902 7.574 1.00 0.00 C ATOM 594 CD LYS A 38 -10.852 0.441 7.204 1.00 0.00 C ATOM 595 CE LYS A 38 -9.865 0.001 6.121 1.00 0.00 C ATOM 596 NZ LYS A 38 -10.117 -1.425 5.767 1.00 0.00 N1+ ATOM 0 H LYS A 38 -9.586 3.072 9.968 1.00 0.00 H new ATOM 0 HA LYS A 38 -11.239 4.387 8.099 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -11.482 1.711 9.533 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -12.601 2.229 8.288 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.685 2.535 6.692 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.566 2.017 7.937 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -10.748 -0.193 8.085 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.875 0.325 6.847 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.974 0.630 5.238 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.842 0.123 6.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.446 -1.724 5.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.992 -2.020 6.611 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -11.089 -1.528 5.412 1.00 0.00 H new ATOM 610 N GLU A 39 -12.407 4.163 11.174 1.00 0.00 N ATOM 611 CA GLU A 39 -13.458 4.649 12.061 1.00 0.00 C ATOM 612 C GLU A 39 -13.464 6.176 12.104 1.00 0.00 C ATOM 613 O GLU A 39 -14.500 6.793 12.345 1.00 0.00 O ATOM 614 CB GLU A 39 -13.265 4.093 13.479 1.00 0.00 C ATOM 615 CG GLU A 39 -13.414 2.571 13.454 1.00 0.00 C ATOM 616 CD GLU A 39 -14.859 2.191 13.145 1.00 0.00 C ATOM 617 OE1 GLU A 39 -15.720 3.041 13.304 1.00 0.00 O ATOM 618 OE2 GLU A 39 -15.083 1.057 12.755 1.00 0.00 O1- ATOM 0 H GLU A 39 -11.648 3.670 11.644 1.00 0.00 H new ATOM 0 HA GLU A 39 -14.415 4.303 11.671 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.280 4.367 13.858 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -13.999 4.530 14.156 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -12.749 2.145 12.703 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -13.118 2.153 14.416 1.00 0.00 H new ATOM 625 N ALA A 40 -12.301 6.782 11.876 1.00 0.00 N ATOM 626 CA ALA A 40 -12.196 8.243 11.897 1.00 0.00 C ATOM 627 C ALA A 40 -12.621 8.841 10.558 1.00 0.00 C ATOM 628 O ALA A 40 -12.903 10.037 10.467 1.00 0.00 O ATOM 629 CB ALA A 40 -10.757 8.673 12.210 1.00 0.00 C ATOM 0 H ALA A 40 -11.428 6.294 11.677 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.863 8.612 12.676 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -10.697 9.761 12.222 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -10.465 8.283 13.185 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -10.086 8.281 11.446 1.00 0.00 H new ATOM 635 N GLU A 41 -12.650 8.012 9.519 1.00 0.00 N ATOM 636 CA GLU A 41 -13.026 8.492 8.188 1.00 0.00 C ATOM 637 C GLU A 41 -14.472 9.000 8.160 1.00 0.00 C ATOM 638 O GLU A 41 -14.756 10.016 7.528 1.00 0.00 O ATOM 639 CB GLU A 41 -12.819 7.392 7.125 1.00 0.00 C ATOM 640 CG GLU A 41 -13.173 7.942 5.739 1.00 0.00 C ATOM 641 CD GLU A 41 -12.887 6.891 4.674 1.00 0.00 C ATOM 642 OE1 GLU A 41 -12.441 5.814 5.037 1.00 0.00 O ATOM 643 OE2 GLU A 41 -13.119 7.174 3.510 1.00 0.00 O1- ATOM 0 H GLU A 41 -12.422 7.019 9.568 1.00 0.00 H new ATOM 0 HA GLU A 41 -12.372 9.331 7.949 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -11.784 7.050 7.138 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -13.443 6.528 7.355 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -14.225 8.226 5.709 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -12.594 8.843 5.537 1.00 0.00 H new ATOM 650 N ARG A 42 -15.386 8.304 8.839 1.00 0.00 N ATOM 651 CA ARG A 42 -16.783 8.731 8.853 1.00 0.00 C ATOM 652 C ARG A 42 -16.959 9.999 9.689 1.00 0.00 C ATOM 653 O ARG A 42 -17.882 10.781 9.459 1.00 0.00 O ATOM 654 CB ARG A 42 -17.677 7.612 9.399 1.00 0.00 C ATOM 655 CG ARG A 42 -17.261 7.255 10.828 1.00 0.00 C ATOM 656 CD ARG A 42 -18.215 6.200 11.387 1.00 0.00 C ATOM 657 NE ARG A 42 -19.554 6.758 11.542 1.00 0.00 N ATOM 658 CZ ARG A 42 -20.573 5.997 11.929 1.00 0.00 C ATOM 659 NH1 ARG A 42 -21.763 6.519 12.062 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -20.386 4.730 12.175 1.00 0.00 N ATOM 0 H ARG A 42 -15.189 7.459 9.376 1.00 0.00 H new ATOM 0 HA ARG A 42 -17.079 8.953 7.828 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -18.720 7.929 9.384 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -17.603 6.732 8.760 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -16.238 6.878 10.837 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -17.278 8.145 11.456 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -18.248 5.339 10.719 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -17.849 5.843 12.350 1.00 0.00 H new ATOM 0 HE ARG A 42 -19.711 7.748 11.350 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -21.910 7.510 11.869 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -22.545 5.936 12.359 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -19.457 4.322 12.071 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -21.169 4.147 12.472 1.00 0.00 H new ATOM 674 N LYS A 43 -16.070 10.194 10.658 1.00 0.00 N ATOM 675 CA LYS A 43 -16.141 11.369 11.526 1.00 0.00 C ATOM 676 C LYS A 43 -15.764 12.638 10.763 1.00 0.00 C ATOM 677 O LYS A 43 -16.115 13.744 11.173 1.00 0.00 O ATOM 678 CB LYS A 43 -15.214 11.204 12.734 1.00 0.00 C ATOM 679 CG LYS A 43 -15.750 10.091 13.637 1.00 0.00 C ATOM 680 CD LYS A 43 -14.834 9.928 14.851 1.00 0.00 C ATOM 681 CE LYS A 43 -15.376 8.818 15.753 1.00 0.00 C ATOM 682 NZ LYS A 43 -14.479 8.653 16.932 1.00 0.00 N1+ ATOM 0 H LYS A 43 -15.297 9.560 10.863 1.00 0.00 H new ATOM 0 HA LYS A 43 -17.170 11.461 11.874 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -14.204 10.963 12.401 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -15.152 12.140 13.289 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -16.763 10.329 13.962 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -15.805 9.154 13.082 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -13.822 9.686 14.527 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -14.776 10.865 15.405 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -16.386 9.063 16.082 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -15.440 7.882 15.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -14.847 7.898 17.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -13.523 8.401 16.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -14.440 9.545 17.466 1.00 0.00 H new ATOM 696 N ALA A 44 -15.043 12.474 9.660 1.00 0.00 N ATOM 697 CA ALA A 44 -14.623 13.627 8.862 1.00 0.00 C ATOM 698 C ALA A 44 -15.842 14.396 8.353 1.00 0.00 C ATOM 699 O ALA A 44 -15.764 15.597 8.099 1.00 0.00 O ATOM 700 CB ALA A 44 -13.752 13.190 7.674 1.00 0.00 C ATOM 0 H ALA A 44 -14.739 11.570 9.299 1.00 0.00 H new ATOM 0 HA ALA A 44 -14.030 14.278 9.504 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -13.455 14.067 7.099 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -12.863 12.679 8.043 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -14.320 12.513 7.036 1.00 0.00 H new ATOM 706 N LEU A 45 -16.967 13.700 8.213 1.00 0.00 N ATOM 707 CA LEU A 45 -18.193 14.340 7.741 1.00 0.00 C ATOM 708 C LEU A 45 -18.640 15.427 8.722 1.00 0.00 C ATOM 709 O LEU A 45 -19.105 16.487 8.307 1.00 0.00 O ATOM 710 CB LEU A 45 -19.314 13.300 7.519 1.00 0.00 C ATOM 711 CG LEU A 45 -20.598 13.992 7.034 1.00 0.00 C ATOM 712 CD1 LEU A 45 -20.344 14.715 5.702 1.00 0.00 C ATOM 713 CD2 LEU A 45 -21.687 12.930 6.843 1.00 0.00 C ATOM 0 H LEU A 45 -17.056 12.705 8.417 1.00 0.00 H new ATOM 0 HA LEU A 45 -17.984 14.810 6.780 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -18.993 12.560 6.786 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -19.511 12.764 8.447 1.00 0.00 H new ATOM 0 HG LEU A 45 -20.915 14.727 7.773 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -21.262 15.200 5.371 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -19.565 15.466 5.838 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.024 13.993 4.951 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -22.604 13.407 6.499 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -21.358 12.200 6.103 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -21.874 12.426 7.791 1.00 0.00 H new ATOM 725 N GLU A 46 -18.496 15.161 10.021 1.00 0.00 N ATOM 726 CA GLU A 46 -18.893 16.137 11.032 1.00 0.00 C ATOM 727 C GLU A 46 -18.064 17.415 10.890 1.00 0.00 C ATOM 728 O GLU A 46 -18.582 18.518 11.059 1.00 0.00 O ATOM 729 CB GLU A 46 -18.758 15.548 12.453 1.00 0.00 C ATOM 730 CG GLU A 46 -19.199 16.580 13.499 1.00 0.00 C ATOM 731 CD GLU A 46 -20.671 16.930 13.305 1.00 0.00 C ATOM 732 OE1 GLU A 46 -21.374 16.139 12.698 1.00 0.00 O ATOM 733 OE2 GLU A 46 -21.073 17.986 13.768 1.00 0.00 O1- ATOM 0 H GLU A 46 -18.113 14.291 10.392 1.00 0.00 H new ATOM 0 HA GLU A 46 -19.942 16.387 10.875 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -19.366 14.648 12.541 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -17.725 15.253 12.636 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -19.041 16.183 14.502 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -18.589 17.479 13.413 1.00 0.00 H new