USER MOD reduce.3.24.130724 H: found=0, std=0, add=326, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 326 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 3 TYR OH : rot 150:sc= -2.27! USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0493 USER MOD Single : A 13 THR OG1 : rot -14:sc= -4.06! USER MOD Single : A 18 TYR OH : rot -14:sc= -1.76! USER MOD Single : A 19 ASN :FLIP amide:sc= -0.212 F(o=-2.3,f=-0.21) USER MOD Single : A 22 HIS : no HE2:sc= -0.514 K(o=-0.51,f=-3.2) USER MOD Single : A 28 SER OG : rot 180:sc=-0.00092 USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.375 USER MOD Single : A 33 TYR OH : rot 165:sc= -0.978 USER MOD Single : A 35 LYS NZ :NH3+ -167:sc= -0.405 (180deg=-0.949) USER MOD Single : A 36 LYS NZ :NH3+ -165:sc= -6.31! (180deg=-7.51!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N TYR A 3 -8.806 -0.664 6.607 1.00 0.00 N ATOM 30 CA TYR A 3 -8.226 -1.977 6.202 1.00 0.00 C ATOM 31 C TYR A 3 -9.143 -3.111 6.677 1.00 0.00 C ATOM 32 O TYR A 3 -8.740 -4.254 6.754 1.00 0.00 O ATOM 33 CB TYR A 3 -6.826 -2.147 6.823 1.00 0.00 C ATOM 34 CG TYR A 3 -6.175 -0.796 7.062 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.130 0.173 6.043 1.00 0.00 C ATOM 36 CD2 TYR A 3 -5.616 -0.511 8.315 1.00 0.00 C ATOM 37 CE1 TYR A 3 -5.532 1.413 6.284 1.00 0.00 C ATOM 38 CE2 TYR A 3 -5.021 0.733 8.551 1.00 0.00 C ATOM 39 CZ TYR A 3 -4.980 1.695 7.537 1.00 0.00 C ATOM 40 OH TYR A 3 -4.393 2.922 7.772 1.00 0.00 O ATOM 0 HA TYR A 3 -8.140 -2.011 5.116 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.904 -2.690 7.765 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.200 -2.746 6.161 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.558 -0.041 5.075 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.645 -1.253 9.100 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.496 2.155 5.500 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.593 0.951 9.518 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.492 3.156 8.719 1.00 0.00 H new ATOM 50 N ALA A 4 -10.378 -2.808 6.980 1.00 0.00 N ATOM 51 CA ALA A 4 -11.321 -3.869 7.429 1.00 0.00 C ATOM 52 C ALA A 4 -12.609 -3.766 6.608 1.00 0.00 C ATOM 53 O ALA A 4 -13.631 -4.316 6.964 1.00 0.00 O ATOM 54 CB ALA A 4 -11.641 -3.673 8.913 1.00 0.00 C ATOM 0 H ALA A 4 -10.773 -1.869 6.935 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.870 -4.851 7.287 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.331 -4.450 9.242 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.721 -3.735 9.495 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -12.098 -2.695 9.060 1.00 0.00 H new ATOM 60 N ASP A 5 -12.563 -3.058 5.510 1.00 0.00 N ATOM 61 CA ASP A 5 -13.779 -2.909 4.660 1.00 0.00 C ATOM 62 C ASP A 5 -13.402 -3.118 3.189 1.00 0.00 C ATOM 63 O ASP A 5 -13.923 -3.987 2.521 1.00 0.00 O ATOM 64 CB ASP A 5 -14.354 -1.500 4.844 1.00 0.00 C ATOM 65 CG ASP A 5 -15.773 -1.450 4.274 1.00 0.00 C ATOM 66 OD1 ASP A 5 -16.632 -2.129 4.814 1.00 0.00 O ATOM 67 OD2 ASP A 5 -15.978 -0.735 3.307 1.00 0.00 O ATOM 0 H ASP A 5 -11.733 -2.576 5.165 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.523 -3.650 4.952 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -14.366 -1.236 5.901 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -13.722 -0.769 4.340 1.00 0.00 H new ATOM 72 N LEU A 6 -12.496 -2.325 2.686 1.00 0.00 N ATOM 73 CA LEU A 6 -12.071 -2.470 1.259 1.00 0.00 C ATOM 74 C LEU A 6 -11.879 -3.963 0.945 1.00 0.00 C ATOM 75 O LEU A 6 -11.858 -4.802 1.823 1.00 0.00 O ATOM 76 CB LEU A 6 -10.740 -1.689 1.061 1.00 0.00 C ATOM 77 CG LEU A 6 -9.633 -2.343 1.871 1.00 0.00 C ATOM 78 CD1 LEU A 6 -9.135 -3.626 1.211 1.00 0.00 C ATOM 79 CD2 LEU A 6 -8.473 -1.356 2.002 1.00 0.00 C ATOM 0 H LEU A 6 -12.028 -1.579 3.201 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.826 -2.067 0.584 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.470 -1.674 0.005 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.867 -0.652 1.372 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.030 -2.605 2.851 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.344 -4.065 1.819 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.960 -4.333 1.123 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.745 -3.397 0.219 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.671 -1.812 2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.102 -1.097 1.010 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.818 -0.454 2.508 1.00 0.00 H new ATOM 91 N SER A 7 -11.747 -4.286 -0.309 1.00 0.00 N ATOM 92 CA SER A 7 -11.567 -5.708 -0.729 1.00 0.00 C ATOM 93 C SER A 7 -10.276 -5.834 -1.554 1.00 0.00 C ATOM 94 O SER A 7 -9.433 -4.959 -1.533 1.00 0.00 O ATOM 95 CB SER A 7 -12.774 -6.133 -1.585 1.00 0.00 C ATOM 96 OG SER A 7 -13.030 -7.514 -1.384 1.00 0.00 O ATOM 0 H SER A 7 -11.756 -3.615 -1.077 1.00 0.00 H new ATOM 0 HA SER A 7 -11.497 -6.351 0.149 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.651 -5.546 -1.314 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.573 -5.938 -2.639 1.00 0.00 H new ATOM 0 HG SER A 7 -13.799 -7.786 -1.927 1.00 0.00 H new ATOM 102 N ASP A 8 -10.102 -6.922 -2.266 1.00 0.00 N ATOM 103 CA ASP A 8 -8.852 -7.097 -3.065 1.00 0.00 C ATOM 104 C ASP A 8 -8.641 -5.925 -4.023 1.00 0.00 C ATOM 105 O ASP A 8 -7.617 -5.287 -3.982 1.00 0.00 O ATOM 106 CB ASP A 8 -8.908 -8.393 -3.867 1.00 0.00 C ATOM 107 CG ASP A 8 -10.246 -8.489 -4.604 1.00 0.00 C ATOM 108 OD1 ASP A 8 -11.217 -8.885 -3.979 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.276 -8.165 -5.780 1.00 0.00 O ATOM 0 H ASP A 8 -10.769 -7.691 -2.327 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.018 -7.136 -2.364 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.086 -8.425 -4.582 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.786 -9.248 -3.202 1.00 0.00 H new ATOM 114 N THR A 9 -9.580 -5.648 -4.901 1.00 0.00 N ATOM 115 CA THR A 9 -9.388 -4.522 -5.863 1.00 0.00 C ATOM 116 C THR A 9 -8.698 -3.366 -5.157 1.00 0.00 C ATOM 117 O THR A 9 -7.628 -2.983 -5.539 1.00 0.00 O ATOM 118 CB THR A 9 -10.731 -4.037 -6.430 1.00 0.00 C ATOM 119 OG1 THR A 9 -11.236 -5.013 -7.332 1.00 0.00 O ATOM 120 CG2 THR A 9 -10.526 -2.705 -7.177 1.00 0.00 C ATOM 0 H THR A 9 -10.463 -6.151 -4.990 1.00 0.00 H new ATOM 0 HA THR A 9 -8.775 -4.882 -6.689 1.00 0.00 H new ATOM 0 HB THR A 9 -11.439 -3.887 -5.615 1.00 0.00 H new ATOM 0 HG1 THR A 9 -12.094 -4.710 -7.696 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.480 -2.363 -7.579 1.00 0.00 H new ATOM 0 HG22 THR A 9 -10.133 -1.958 -6.487 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.820 -2.851 -7.994 1.00 0.00 H new ATOM 128 N GLU A 10 -9.300 -2.817 -4.132 1.00 0.00 N ATOM 129 CA GLU A 10 -8.657 -1.675 -3.410 1.00 0.00 C ATOM 130 C GLU A 10 -7.260 -2.062 -2.951 1.00 0.00 C ATOM 131 O GLU A 10 -6.345 -1.271 -3.015 1.00 0.00 O ATOM 132 CB GLU A 10 -9.484 -1.276 -2.192 1.00 0.00 C ATOM 133 CG GLU A 10 -10.925 -1.041 -2.632 1.00 0.00 C ATOM 134 CD GLU A 10 -11.736 -0.455 -1.475 1.00 0.00 C ATOM 135 OE1 GLU A 10 -11.189 0.355 -0.745 1.00 0.00 O ATOM 136 OE2 GLU A 10 -12.889 -0.829 -1.336 1.00 0.00 O ATOM 0 H GLU A 10 -10.206 -3.108 -3.764 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.598 -0.832 -4.099 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.443 -2.059 -1.435 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.076 -0.373 -1.738 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.948 -0.361 -3.484 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.371 -1.979 -2.961 1.00 0.00 H new ATOM 143 N LEU A 11 -7.074 -3.264 -2.493 1.00 0.00 N ATOM 144 CA LEU A 11 -5.712 -3.651 -2.047 1.00 0.00 C ATOM 145 C LEU A 11 -4.757 -3.344 -3.177 1.00 0.00 C ATOM 146 O LEU A 11 -3.759 -2.690 -2.999 1.00 0.00 O ATOM 147 CB LEU A 11 -5.631 -5.143 -1.753 1.00 0.00 C ATOM 148 CG LEU A 11 -4.220 -5.461 -1.269 1.00 0.00 C ATOM 149 CD1 LEU A 11 -4.297 -6.512 -0.160 1.00 0.00 C ATOM 150 CD2 LEU A 11 -3.376 -5.997 -2.419 1.00 0.00 C ATOM 0 H LEU A 11 -7.792 -3.984 -2.409 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.465 -3.103 -1.138 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.364 -5.421 -0.995 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.864 -5.719 -2.648 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.758 -4.550 -0.888 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -3.292 -6.745 0.191 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.890 -6.124 0.668 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.764 -7.417 -0.548 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -2.371 -6.220 -2.060 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.831 -6.906 -2.811 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -3.321 -5.249 -3.210 1.00 0.00 H new ATOM 162 N THR A 12 -5.082 -3.820 -4.341 1.00 0.00 N ATOM 163 CA THR A 12 -4.233 -3.582 -5.527 1.00 0.00 C ATOM 164 C THR A 12 -4.383 -2.124 -5.952 1.00 0.00 C ATOM 165 O THR A 12 -3.492 -1.545 -6.534 1.00 0.00 O ATOM 166 CB THR A 12 -4.691 -4.526 -6.639 1.00 0.00 C ATOM 167 OG1 THR A 12 -5.311 -5.664 -6.053 1.00 0.00 O ATOM 168 CG2 THR A 12 -3.478 -4.975 -7.450 1.00 0.00 C ATOM 0 H THR A 12 -5.919 -4.375 -4.521 1.00 0.00 H new ATOM 0 HA THR A 12 -3.183 -3.773 -5.307 1.00 0.00 H new ATOM 0 HB THR A 12 -5.398 -4.014 -7.292 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.609 -6.274 -6.760 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.800 -5.648 -8.244 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.991 -4.104 -7.888 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.776 -5.494 -6.797 1.00 0.00 H new ATOM 176 N THR A 13 -5.480 -1.505 -5.614 1.00 0.00 N ATOM 177 CA THR A 13 -5.638 -0.071 -5.947 1.00 0.00 C ATOM 178 C THR A 13 -4.919 0.715 -4.851 1.00 0.00 C ATOM 179 O THR A 13 -4.831 1.916 -4.888 1.00 0.00 O ATOM 180 CB THR A 13 -7.112 0.334 -5.959 1.00 0.00 C ATOM 181 OG1 THR A 13 -7.931 -0.815 -6.072 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.383 1.263 -7.140 1.00 0.00 C ATOM 0 H THR A 13 -6.267 -1.931 -5.125 1.00 0.00 H new ATOM 0 HA THR A 13 -5.228 0.130 -6.937 1.00 0.00 H new ATOM 0 HB THR A 13 -7.342 0.850 -5.027 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.384 -1.581 -6.344 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.435 1.549 -7.144 1.00 0.00 H new ATOM 0 HG22 THR A 13 -6.765 2.156 -7.050 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.143 0.748 -8.070 1.00 0.00 H new ATOM 190 N LEU A 14 -4.405 0.019 -3.865 1.00 0.00 N ATOM 191 CA LEU A 14 -3.676 0.673 -2.756 1.00 0.00 C ATOM 192 C LEU A 14 -2.244 0.106 -2.738 1.00 0.00 C ATOM 193 O LEU A 14 -1.367 0.606 -2.062 1.00 0.00 O ATOM 194 CB LEU A 14 -4.376 0.349 -1.430 1.00 0.00 C ATOM 195 CG LEU A 14 -5.783 0.981 -1.394 1.00 0.00 C ATOM 196 CD1 LEU A 14 -6.523 0.479 -0.151 1.00 0.00 C ATOM 197 CD2 LEU A 14 -5.713 2.518 -1.341 1.00 0.00 C ATOM 0 H LEU A 14 -4.467 -0.996 -3.790 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.656 1.755 -2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.453 -0.731 -1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.781 0.723 -0.597 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.308 0.692 -2.305 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.519 0.921 -0.117 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.609 -0.607 -0.192 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.969 0.765 0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.723 2.928 -1.317 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.174 2.827 -0.445 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.192 2.889 -2.224 1.00 0.00 H new ATOM 209 N LEU A 15 -2.017 -0.939 -3.503 1.00 0.00 N ATOM 210 CA LEU A 15 -0.674 -1.579 -3.595 1.00 0.00 C ATOM 211 C LEU A 15 -0.151 -1.335 -5.012 1.00 0.00 C ATOM 212 O LEU A 15 0.993 -1.591 -5.334 1.00 0.00 O ATOM 213 CB LEU A 15 -0.839 -3.078 -3.266 1.00 0.00 C ATOM 214 CG LEU A 15 -0.314 -3.295 -1.873 1.00 0.00 C ATOM 215 CD1 LEU A 15 1.167 -2.945 -1.886 1.00 0.00 C ATOM 216 CD2 LEU A 15 -1.034 -2.382 -0.868 1.00 0.00 C ATOM 0 H LEU A 15 -2.731 -1.382 -4.081 1.00 0.00 H new ATOM 0 HA LEU A 15 0.047 -1.165 -2.890 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.887 -3.372 -3.331 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.291 -3.690 -3.982 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.480 -4.330 -1.573 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.584 -3.091 -0.889 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.687 -3.590 -2.595 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.292 -1.904 -2.183 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.637 -2.557 0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.874 -1.340 -1.144 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.102 -2.601 -0.878 1.00 0.00 H new ATOM 228 N ARG A 16 -1.009 -0.807 -5.848 1.00 0.00 N ATOM 229 CA ARG A 16 -0.640 -0.484 -7.255 1.00 0.00 C ATOM 230 C ARG A 16 -0.829 1.027 -7.499 1.00 0.00 C ATOM 231 O ARG A 16 -0.298 1.572 -8.446 1.00 0.00 O ATOM 232 CB ARG A 16 -1.585 -1.242 -8.190 1.00 0.00 C ATOM 233 CG ARG A 16 -0.960 -1.392 -9.583 1.00 0.00 C ATOM 234 CD ARG A 16 -1.541 -0.328 -10.520 1.00 0.00 C ATOM 235 NE ARG A 16 -2.744 -0.875 -11.207 1.00 0.00 N ATOM 236 CZ ARG A 16 -3.715 -0.076 -11.558 1.00 0.00 C ATOM 237 NH1 ARG A 16 -3.463 0.978 -12.284 1.00 0.00 N ATOM 238 NH2 ARG A 16 -4.938 -0.332 -11.180 1.00 0.00 N ATOM 0 H ARG A 16 -1.974 -0.582 -5.605 1.00 0.00 H new ATOM 0 HA ARG A 16 0.397 -0.765 -7.439 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.803 -2.226 -7.776 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.534 -0.711 -8.266 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.123 -1.285 -9.521 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -1.160 -2.388 -9.978 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.807 0.565 -9.954 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.794 -0.028 -11.255 1.00 0.00 H new ATOM 0 HE ARG A 16 -2.809 -1.874 -11.403 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.507 1.178 -12.578 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -4.222 1.602 -12.558 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.134 -1.156 -10.611 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -5.697 0.292 -11.454 1.00 0.00 H new ATOM 252 N ARG A 17 -1.590 1.715 -6.668 1.00 0.00 N ATOM 253 CA ARG A 17 -1.798 3.171 -6.895 1.00 0.00 C ATOM 254 C ARG A 17 -0.664 3.952 -6.223 1.00 0.00 C ATOM 255 O ARG A 17 -0.280 5.013 -6.672 1.00 0.00 O ATOM 256 CB ARG A 17 -3.183 3.591 -6.356 1.00 0.00 C ATOM 257 CG ARG A 17 -3.100 4.039 -4.892 1.00 0.00 C ATOM 258 CD ARG A 17 -3.194 5.570 -4.805 1.00 0.00 C ATOM 259 NE ARG A 17 -4.413 6.067 -5.527 1.00 0.00 N ATOM 260 CZ ARG A 17 -4.298 6.577 -6.724 1.00 0.00 C ATOM 261 NH1 ARG A 17 -3.301 7.371 -7.002 1.00 0.00 N ATOM 262 NH2 ARG A 17 -5.182 6.293 -7.641 1.00 0.00 N ATOM 0 H ARG A 17 -2.067 1.327 -5.854 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.779 3.394 -7.962 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -3.581 4.403 -6.965 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -3.878 2.756 -6.444 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.907 3.584 -4.317 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.163 3.698 -4.451 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.233 5.878 -3.760 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.300 6.020 -5.237 1.00 0.00 H new ATOM 0 HE ARG A 17 -5.330 6.006 -5.083 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.611 7.594 -6.285 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -3.211 7.769 -7.937 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.962 5.673 -7.423 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.093 6.691 -8.576 1.00 0.00 H new ATOM 276 N TYR A 18 -0.092 3.414 -5.177 1.00 0.00 N ATOM 277 CA TYR A 18 1.051 4.110 -4.522 1.00 0.00 C ATOM 278 C TYR A 18 2.331 3.539 -5.119 1.00 0.00 C ATOM 279 O TYR A 18 3.369 4.171 -5.122 1.00 0.00 O ATOM 280 CB TYR A 18 1.054 3.855 -3.010 1.00 0.00 C ATOM 281 CG TYR A 18 0.178 4.860 -2.300 1.00 0.00 C ATOM 282 CD1 TYR A 18 0.426 6.235 -2.413 1.00 0.00 C ATOM 283 CD2 TYR A 18 -0.888 4.406 -1.524 1.00 0.00 C ATOM 284 CE1 TYR A 18 -0.398 7.150 -1.747 1.00 0.00 C ATOM 285 CE2 TYR A 18 -1.712 5.316 -0.855 1.00 0.00 C ATOM 286 CZ TYR A 18 -1.468 6.690 -0.968 1.00 0.00 C ATOM 287 OH TYR A 18 -2.282 7.591 -0.313 1.00 0.00 O ATOM 0 H TYR A 18 -0.366 2.528 -4.752 1.00 0.00 H new ATOM 0 HA TYR A 18 0.971 5.185 -4.687 1.00 0.00 H new ATOM 0 HB2 TYR A 18 0.698 2.845 -2.805 1.00 0.00 H new ATOM 0 HB3 TYR A 18 2.073 3.918 -2.627 1.00 0.00 H new ATOM 0 HD1 TYR A 18 1.252 6.588 -3.013 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.078 3.346 -1.439 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.209 8.210 -1.834 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.535 4.960 -0.253 1.00 0.00 H new ATOM 0 HH TYR A 18 -1.856 8.474 -0.308 1.00 0.00 H new ATOM 297 N ASN A 19 2.248 2.335 -5.627 1.00 0.00 N ATOM 298 CA ASN A 19 3.432 1.680 -6.241 1.00 0.00 C ATOM 299 C ASN A 19 4.279 1.023 -5.154 1.00 0.00 C ATOM 300 O ASN A 19 5.492 1.001 -5.226 1.00 0.00 O ATOM 301 CB ASN A 19 4.257 2.713 -7.003 1.00 0.00 C ATOM 302 CG ASN A 19 5.176 2.012 -8.011 1.00 0.00 C ATOM 303 OD1 ASN A 19 5.349 0.718 -7.941 1.00 0.00 O flip ATOM 304 ND2 ASN A 19 5.743 2.651 -8.873 1.00 0.00 N flip ATOM 0 H ASN A 19 1.396 1.774 -5.640 1.00 0.00 H new ATOM 0 HA ASN A 19 3.099 0.913 -6.940 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.596 3.407 -7.523 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.852 3.302 -6.305 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.610 3.661 -8.930 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.353 2.178 -9.540 1.00 0.00 H new ATOM 311 N ILE A 20 3.648 0.445 -4.167 1.00 0.00 N ATOM 312 CA ILE A 20 4.419 -0.255 -3.104 1.00 0.00 C ATOM 313 C ILE A 20 4.932 -1.541 -3.754 1.00 0.00 C ATOM 314 O ILE A 20 4.241 -2.125 -4.562 1.00 0.00 O ATOM 315 CB ILE A 20 3.444 -0.590 -1.931 1.00 0.00 C ATOM 316 CG1 ILE A 20 3.160 0.633 -1.029 1.00 0.00 C ATOM 317 CG2 ILE A 20 4.005 -1.714 -1.050 1.00 0.00 C ATOM 318 CD1 ILE A 20 1.706 0.570 -0.555 1.00 0.00 C ATOM 0 H ILE A 20 2.635 0.428 -4.053 1.00 0.00 H new ATOM 0 HA ILE A 20 5.241 0.341 -2.708 1.00 0.00 H new ATOM 0 HB ILE A 20 2.512 -0.906 -2.401 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.836 0.636 -0.174 1.00 0.00 H new ATOM 0 HG13 ILE A 20 3.338 1.557 -1.579 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.305 -1.926 -0.242 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.147 -2.612 -1.652 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.962 -1.404 -0.630 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.494 1.428 0.083 1.00 0.00 H new ATOM 0 HD12 ILE A 20 1.041 0.586 -1.418 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.547 -0.349 0.009 1.00 0.00 H new ATOM 330 N PRO A 21 6.120 -1.955 -3.399 1.00 0.00 N ATOM 331 CA PRO A 21 6.697 -3.179 -3.974 1.00 0.00 C ATOM 332 C PRO A 21 5.821 -4.374 -3.615 1.00 0.00 C ATOM 333 O PRO A 21 5.931 -4.958 -2.555 1.00 0.00 O ATOM 334 CB PRO A 21 8.110 -3.243 -3.371 1.00 0.00 C ATOM 335 CG PRO A 21 8.076 -2.346 -2.115 1.00 0.00 C ATOM 336 CD PRO A 21 6.975 -1.289 -2.393 1.00 0.00 C ATOM 0 HA PRO A 21 6.748 -3.187 -5.063 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.378 -4.267 -3.112 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.855 -2.889 -4.084 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.845 -2.928 -1.223 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.042 -1.871 -1.945 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.417 -1.041 -1.490 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.396 -0.358 -2.774 1.00 0.00 H new ATOM 344 N HIS A 22 4.933 -4.716 -4.509 1.00 0.00 N ATOM 345 CA HIS A 22 4.002 -5.851 -4.267 1.00 0.00 C ATOM 346 C HIS A 22 3.978 -6.760 -5.504 1.00 0.00 C ATOM 347 O HIS A 22 4.052 -6.295 -6.624 1.00 0.00 O ATOM 348 CB HIS A 22 2.590 -5.300 -4.018 1.00 0.00 C ATOM 349 CG HIS A 22 1.947 -4.978 -5.334 1.00 0.00 C ATOM 350 ND1 HIS A 22 2.272 -3.851 -6.068 1.00 0.00 N ATOM 351 CD2 HIS A 22 1.037 -5.668 -6.080 1.00 0.00 C ATOM 352 CE1 HIS A 22 1.567 -3.899 -7.211 1.00 0.00 C ATOM 353 NE2 HIS A 22 0.793 -4.988 -7.269 1.00 0.00 N ATOM 0 H HIS A 22 4.813 -4.250 -5.408 1.00 0.00 H new ATOM 0 HA HIS A 22 4.335 -6.421 -3.399 1.00 0.00 H new ATOM 0 HB2 HIS A 22 1.991 -6.032 -3.477 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.640 -4.406 -3.396 1.00 0.00 H new ATOM 0 HD1 HIS A 22 2.926 -3.119 -5.792 1.00 0.00 H new ATOM 0 HD2 HIS A 22 0.576 -6.601 -5.791 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.619 -3.150 -7.987 1.00 0.00 H new ATOM 361 N GLY A 23 3.836 -8.039 -5.318 1.00 0.00 N ATOM 362 CA GLY A 23 3.760 -8.955 -6.484 1.00 0.00 C ATOM 363 C GLY A 23 2.319 -9.471 -6.562 1.00 0.00 C ATOM 364 O GLY A 23 1.423 -8.713 -6.879 1.00 0.00 O ATOM 0 H GLY A 23 3.769 -8.491 -4.406 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.032 -8.433 -7.402 1.00 0.00 H new ATOM 0 HA3 GLY A 23 4.459 -9.783 -6.369 1.00 0.00 H new ATOM 368 N PRO A 24 2.113 -10.721 -6.235 1.00 0.00 N ATOM 369 CA PRO A 24 0.765 -11.308 -6.228 1.00 0.00 C ATOM 370 C PRO A 24 0.053 -10.922 -4.930 1.00 0.00 C ATOM 371 O PRO A 24 0.619 -11.019 -3.859 1.00 0.00 O ATOM 372 CB PRO A 24 1.023 -12.815 -6.251 1.00 0.00 C ATOM 373 CG PRO A 24 2.451 -13.012 -5.687 1.00 0.00 C ATOM 374 CD PRO A 24 3.183 -11.665 -5.857 1.00 0.00 C ATOM 0 HA PRO A 24 0.143 -10.973 -7.058 1.00 0.00 H new ATOM 0 HB2 PRO A 24 0.288 -13.346 -5.646 1.00 0.00 H new ATOM 0 HB3 PRO A 24 0.946 -13.209 -7.265 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.416 -13.304 -4.637 1.00 0.00 H new ATOM 0 HG3 PRO A 24 2.972 -13.806 -6.221 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.677 -11.360 -4.934 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.953 -11.724 -6.626 1.00 0.00 H new ATOM 382 N VAL A 25 -1.186 -10.529 -4.996 1.00 0.00 N ATOM 383 CA VAL A 25 -1.902 -10.200 -3.736 1.00 0.00 C ATOM 384 C VAL A 25 -2.450 -11.515 -3.218 1.00 0.00 C ATOM 385 O VAL A 25 -3.499 -11.967 -3.632 1.00 0.00 O ATOM 386 CB VAL A 25 -3.047 -9.213 -3.985 1.00 0.00 C ATOM 387 CG1 VAL A 25 -3.689 -8.884 -2.641 1.00 0.00 C ATOM 388 CG2 VAL A 25 -2.501 -7.928 -4.630 1.00 0.00 C ATOM 0 H VAL A 25 -1.727 -10.422 -5.854 1.00 0.00 H new ATOM 0 HA VAL A 25 -1.231 -9.724 -3.021 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.783 -9.652 -4.659 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.509 -8.182 -2.792 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -4.073 -9.798 -2.188 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.945 -8.437 -1.982 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -3.321 -7.231 -4.804 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.770 -7.469 -3.964 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -2.024 -8.172 -5.580 1.00 0.00 H new ATOM 398 N VAL A 26 -1.721 -12.176 -2.367 1.00 0.00 N ATOM 399 CA VAL A 26 -2.194 -13.502 -1.905 1.00 0.00 C ATOM 400 C VAL A 26 -2.261 -13.583 -0.384 1.00 0.00 C ATOM 401 O VAL A 26 -1.919 -12.665 0.333 1.00 0.00 O ATOM 402 CB VAL A 26 -1.261 -14.576 -2.498 1.00 0.00 C ATOM 403 CG1 VAL A 26 -0.248 -15.123 -1.477 1.00 0.00 C ATOM 404 CG2 VAL A 26 -2.098 -15.704 -3.083 1.00 0.00 C ATOM 0 H VAL A 26 -0.833 -11.861 -1.978 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.213 -13.670 -2.253 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.673 -14.102 -3.284 1.00 0.00 H new ATOM 0 HG11 VAL A 26 0.380 -15.875 -1.955 1.00 0.00 H new ATOM 0 HG12 VAL A 26 0.376 -14.308 -1.111 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.782 -15.574 -0.641 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.440 -16.465 -3.503 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.711 -16.147 -2.298 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.743 -15.309 -3.868 1.00 0.00 H new ATOM 414 N GLY A 27 -2.733 -14.693 0.084 1.00 0.00 N ATOM 415 CA GLY A 27 -2.889 -14.911 1.557 1.00 0.00 C ATOM 416 C GLY A 27 -1.570 -14.652 2.294 1.00 0.00 C ATOM 417 O GLY A 27 -1.476 -13.765 3.118 1.00 0.00 O ATOM 0 H GLY A 27 -3.026 -15.480 -0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.663 -14.249 1.946 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.220 -15.933 1.744 1.00 0.00 H new ATOM 421 N SER A 28 -0.560 -15.431 2.025 1.00 0.00 N ATOM 422 CA SER A 28 0.745 -15.244 2.726 1.00 0.00 C ATOM 423 C SER A 28 1.229 -13.792 2.603 1.00 0.00 C ATOM 424 O SER A 28 2.130 -13.376 3.304 1.00 0.00 O ATOM 425 CB SER A 28 1.789 -16.176 2.106 1.00 0.00 C ATOM 426 OG SER A 28 1.639 -16.182 0.694 1.00 0.00 O ATOM 0 H SER A 28 -0.580 -16.193 1.347 1.00 0.00 H new ATOM 0 HA SER A 28 0.609 -15.478 3.782 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.792 -15.845 2.374 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.670 -17.186 2.499 1.00 0.00 H new ATOM 0 HG SER A 28 2.308 -16.777 0.296 1.00 0.00 H new ATOM 432 N THR A 29 0.656 -13.017 1.721 1.00 0.00 N ATOM 433 CA THR A 29 1.112 -11.606 1.572 1.00 0.00 C ATOM 434 C THR A 29 -0.100 -10.703 1.331 1.00 0.00 C ATOM 435 O THR A 29 -0.033 -9.747 0.585 1.00 0.00 O ATOM 436 CB THR A 29 2.067 -11.511 0.361 1.00 0.00 C ATOM 437 OG1 THR A 29 1.530 -12.282 -0.705 1.00 0.00 O ATOM 438 CG2 THR A 29 3.446 -12.064 0.730 1.00 0.00 C ATOM 0 H THR A 29 -0.104 -13.298 1.101 1.00 0.00 H new ATOM 0 HA THR A 29 1.629 -11.288 2.478 1.00 0.00 H new ATOM 0 HB THR A 29 2.170 -10.467 0.064 1.00 0.00 H new ATOM 0 HG1 THR A 29 2.127 -12.228 -1.481 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.110 -11.991 -0.132 1.00 0.00 H new ATOM 0 HG22 THR A 29 3.860 -11.487 1.557 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.351 -13.108 1.028 1.00 0.00 H new ATOM 446 N ARG A 30 -1.209 -11.000 1.949 1.00 0.00 N ATOM 447 CA ARG A 30 -2.414 -10.173 1.752 1.00 0.00 C ATOM 448 C ARG A 30 -2.400 -9.009 2.745 1.00 0.00 C ATOM 449 O ARG A 30 -2.539 -7.860 2.374 1.00 0.00 O ATOM 450 CB ARG A 30 -3.636 -11.043 2.006 1.00 0.00 C ATOM 451 CG ARG A 30 -4.317 -11.384 0.681 1.00 0.00 C ATOM 452 CD ARG A 30 -5.445 -10.377 0.431 1.00 0.00 C ATOM 453 NE ARG A 30 -5.986 -10.568 -0.946 1.00 0.00 N ATOM 454 CZ ARG A 30 -7.184 -10.144 -1.240 1.00 0.00 C ATOM 455 NH1 ARG A 30 -7.510 -8.900 -1.016 1.00 0.00 N ATOM 456 NH2 ARG A 30 -8.057 -10.964 -1.757 1.00 0.00 N ATOM 0 H ARG A 30 -1.325 -11.788 2.586 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.439 -9.776 0.737 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.341 -11.958 2.519 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.335 -10.522 2.660 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.594 -11.351 -0.134 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.716 -12.398 0.712 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.238 -10.513 1.167 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.072 -9.360 0.549 1.00 0.00 H new ATOM 0 HE ARG A 30 -5.419 -11.030 -1.657 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.828 -8.259 -0.611 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.447 -8.569 -1.246 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -7.803 -11.936 -1.931 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -8.994 -10.633 -1.987 1.00 0.00 H new ATOM 470 N ARG A 31 -2.232 -9.299 4.006 1.00 0.00 N ATOM 471 CA ARG A 31 -2.209 -8.213 5.026 1.00 0.00 C ATOM 472 C ARG A 31 -0.999 -7.311 4.785 1.00 0.00 C ATOM 473 O ARG A 31 -1.107 -6.104 4.800 1.00 0.00 O ATOM 474 CB ARG A 31 -2.117 -8.830 6.426 1.00 0.00 C ATOM 475 CG ARG A 31 -1.782 -7.742 7.453 1.00 0.00 C ATOM 476 CD ARG A 31 -2.956 -7.580 8.420 1.00 0.00 C ATOM 477 NE ARG A 31 -3.462 -8.937 8.821 1.00 0.00 N ATOM 478 CZ ARG A 31 -4.503 -9.034 9.603 1.00 0.00 C ATOM 479 NH1 ARG A 31 -5.705 -8.988 9.099 1.00 0.00 N ATOM 480 NH2 ARG A 31 -4.340 -9.178 10.890 1.00 0.00 N ATOM 0 H ARG A 31 -2.110 -10.242 4.374 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.122 -7.622 4.948 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -3.061 -9.309 6.685 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.351 -9.606 6.442 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.879 -8.009 8.001 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.580 -6.798 6.947 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.641 -7.022 9.302 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.754 -7.007 7.948 1.00 0.00 H new ATOM 0 HE ARG A 31 -2.994 -9.778 8.484 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.832 -8.876 8.093 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.518 -9.064 9.711 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -3.400 -9.215 11.284 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -5.153 -9.254 11.502 1.00 0.00 H new ATOM 494 N LEU A 32 0.153 -7.884 4.579 1.00 0.00 N ATOM 495 CA LEU A 32 1.370 -7.057 4.353 1.00 0.00 C ATOM 496 C LEU A 32 1.038 -5.908 3.401 1.00 0.00 C ATOM 497 O LEU A 32 1.673 -4.878 3.416 1.00 0.00 O ATOM 498 CB LEU A 32 2.475 -7.915 3.715 1.00 0.00 C ATOM 499 CG LEU A 32 3.614 -7.022 3.179 1.00 0.00 C ATOM 500 CD1 LEU A 32 4.493 -6.579 4.354 1.00 0.00 C ATOM 501 CD2 LEU A 32 4.469 -7.817 2.198 1.00 0.00 C ATOM 0 H LEU A 32 0.305 -8.892 4.557 1.00 0.00 H new ATOM 0 HA LEU A 32 1.712 -6.666 5.311 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.870 -8.615 4.451 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.058 -8.509 2.902 1.00 0.00 H new ATOM 0 HG LEU A 32 3.190 -6.154 2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.301 -5.947 3.986 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.890 -6.018 5.068 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.913 -7.457 4.845 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.273 -7.185 1.821 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.896 -8.682 2.705 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.851 -8.153 1.366 1.00 0.00 H new ATOM 513 N TYR A 33 0.060 -6.086 2.557 1.00 0.00 N ATOM 514 CA TYR A 33 -0.289 -5.002 1.600 1.00 0.00 C ATOM 515 C TYR A 33 -1.317 -4.080 2.246 1.00 0.00 C ATOM 516 O TYR A 33 -1.214 -2.872 2.161 1.00 0.00 O ATOM 517 CB TYR A 33 -0.822 -5.622 0.303 1.00 0.00 C ATOM 518 CG TYR A 33 0.322 -6.294 -0.432 1.00 0.00 C ATOM 519 CD1 TYR A 33 1.543 -5.627 -0.596 1.00 0.00 C ATOM 520 CD2 TYR A 33 0.166 -7.587 -0.947 1.00 0.00 C ATOM 521 CE1 TYR A 33 2.600 -6.249 -1.265 1.00 0.00 C ATOM 522 CE2 TYR A 33 1.228 -8.208 -1.615 1.00 0.00 C ATOM 523 CZ TYR A 33 2.445 -7.539 -1.771 1.00 0.00 C ATOM 524 OH TYR A 33 3.493 -8.154 -2.418 1.00 0.00 O ATOM 0 H TYR A 33 -0.509 -6.930 2.489 1.00 0.00 H new ATOM 0 HA TYR A 33 0.592 -4.411 1.352 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.603 -6.348 0.527 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.272 -4.853 -0.325 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.668 -4.628 -0.204 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.774 -8.105 -0.829 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.539 -5.730 -1.390 1.00 0.00 H new ATOM 0 HE2 TYR A 33 1.107 -9.206 -2.010 1.00 0.00 H new ATOM 0 HH TYR A 33 3.312 -9.114 -2.495 1.00 0.00 H new ATOM 534 N GLU A 34 -2.273 -4.623 2.944 1.00 0.00 N ATOM 535 CA GLU A 34 -3.245 -3.751 3.642 1.00 0.00 C ATOM 536 C GLU A 34 -2.552 -3.158 4.878 1.00 0.00 C ATOM 537 O GLU A 34 -3.141 -2.437 5.658 1.00 0.00 O ATOM 538 CB GLU A 34 -4.446 -4.583 4.084 1.00 0.00 C ATOM 539 CG GLU A 34 -5.650 -4.229 3.218 1.00 0.00 C ATOM 540 CD GLU A 34 -5.833 -2.710 3.179 1.00 0.00 C ATOM 541 OE1 GLU A 34 -6.318 -2.165 4.155 1.00 0.00 O ATOM 542 OE2 GLU A 34 -5.481 -2.117 2.172 1.00 0.00 O ATOM 0 H GLU A 34 -2.420 -5.626 3.059 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.586 -2.955 2.980 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -4.219 -5.645 3.995 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.669 -4.391 5.134 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.508 -4.613 2.208 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.547 -4.702 3.616 1.00 0.00 H new ATOM 549 N LYS A 35 -1.302 -3.499 5.065 1.00 0.00 N ATOM 550 CA LYS A 35 -0.527 -3.027 6.241 1.00 0.00 C ATOM 551 C LYS A 35 0.664 -2.196 5.753 1.00 0.00 C ATOM 552 O LYS A 35 1.118 -1.285 6.408 1.00 0.00 O ATOM 553 CB LYS A 35 -0.050 -4.288 6.940 1.00 0.00 C ATOM 554 CG LYS A 35 1.263 -4.074 7.719 1.00 0.00 C ATOM 555 CD LYS A 35 2.352 -4.954 7.099 1.00 0.00 C ATOM 556 CE LYS A 35 3.585 -5.000 8.011 1.00 0.00 C ATOM 557 NZ LYS A 35 3.606 -3.804 8.902 1.00 0.00 N ATOM 0 H LYS A 35 -0.777 -4.102 4.431 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.115 -2.401 6.912 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.823 -4.633 7.626 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.095 -5.076 6.201 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.558 -3.025 7.681 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.125 -4.329 8.770 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.969 -5.963 6.943 1.00 0.00 H new ATOM 0 HD3 LYS A 35 2.630 -4.564 6.120 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.570 -5.910 8.611 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.493 -5.030 7.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.539 -3.724 9.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.420 -2.949 8.340 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.874 -3.903 9.634 1.00 0.00 H new ATOM 571 N LYS A 36 1.122 -2.483 4.570 1.00 0.00 N ATOM 572 CA LYS A 36 2.242 -1.687 3.955 1.00 0.00 C ATOM 573 C LYS A 36 1.579 -0.523 3.255 1.00 0.00 C ATOM 574 O LYS A 36 1.995 -0.081 2.202 1.00 0.00 O ATOM 575 CB LYS A 36 2.933 -2.487 2.848 1.00 0.00 C ATOM 576 CG LYS A 36 3.928 -3.506 3.412 1.00 0.00 C ATOM 577 CD LYS A 36 5.133 -2.773 4.025 1.00 0.00 C ATOM 578 CE LYS A 36 6.440 -3.235 3.364 1.00 0.00 C ATOM 579 NZ LYS A 36 6.542 -4.722 3.419 1.00 0.00 N ATOM 0 H LYS A 36 0.770 -3.243 3.988 1.00 0.00 H new ATOM 0 HA LYS A 36 2.964 -1.409 4.723 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.182 -3.005 2.252 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.455 -1.803 2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.442 -4.122 4.169 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.263 -4.177 2.621 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.015 -1.697 3.897 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.174 -2.963 5.097 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.472 -2.898 2.328 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.293 -2.785 3.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.519 -5.011 3.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.280 -5.053 4.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 5.899 -5.140 2.717 1.00 0.00 H new ATOM 593 N ILE A 37 0.491 -0.101 3.786 1.00 0.00 N ATOM 594 CA ILE A 37 -0.298 0.940 3.133 1.00 0.00 C ATOM 595 C ILE A 37 -0.907 1.879 4.188 1.00 0.00 C ATOM 596 O ILE A 37 -1.657 2.780 3.875 1.00 0.00 O ATOM 597 CB ILE A 37 -1.352 0.164 2.328 1.00 0.00 C ATOM 598 CG1 ILE A 37 -1.784 0.972 1.106 1.00 0.00 C ATOM 599 CG2 ILE A 37 -2.585 -0.171 3.184 1.00 0.00 C ATOM 600 CD1 ILE A 37 -2.571 2.203 1.560 1.00 0.00 C ATOM 0 H ILE A 37 0.107 -0.443 4.667 1.00 0.00 H new ATOM 0 HA ILE A 37 0.283 1.591 2.480 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.895 -0.772 2.007 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -0.910 1.278 0.531 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.398 0.357 0.449 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.308 -0.720 2.581 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.283 -0.783 4.034 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.039 0.752 3.545 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -2.879 2.780 0.688 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.453 1.886 2.116 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.942 2.821 2.200 1.00 0.00 H new ATOM 612 N PHE A 38 -0.569 1.688 5.444 1.00 0.00 N ATOM 613 CA PHE A 38 -1.120 2.592 6.506 1.00 0.00 C ATOM 614 C PHE A 38 -0.025 3.496 7.100 1.00 0.00 C ATOM 615 O PHE A 38 -0.305 4.602 7.504 1.00 0.00 O ATOM 616 CB PHE A 38 -1.812 1.790 7.626 1.00 0.00 C ATOM 617 CG PHE A 38 -0.833 1.093 8.535 1.00 0.00 C ATOM 618 CD1 PHE A 38 0.345 0.537 8.036 1.00 0.00 C ATOM 619 CD2 PHE A 38 -1.135 0.996 9.899 1.00 0.00 C ATOM 620 CE1 PHE A 38 1.230 -0.118 8.902 1.00 0.00 C ATOM 621 CE2 PHE A 38 -0.252 0.341 10.765 1.00 0.00 C ATOM 622 CZ PHE A 38 0.931 -0.216 10.266 1.00 0.00 C ATOM 0 H PHE A 38 0.057 0.954 5.776 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.866 3.226 6.027 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -2.434 2.462 8.217 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.477 1.050 7.180 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.574 0.611 6.983 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.048 1.426 10.282 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.143 -0.547 8.517 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -0.483 0.265 11.817 1.00 0.00 H new ATOM 0 HZ PHE A 38 1.613 -0.721 10.933 1.00 0.00 H new ATOM 632 N GLU A 39 1.210 3.064 7.158 1.00 0.00 N ATOM 633 CA GLU A 39 2.272 3.956 7.713 1.00 0.00 C ATOM 634 C GLU A 39 2.927 4.695 6.562 1.00 0.00 C ATOM 635 O GLU A 39 3.348 5.825 6.680 1.00 0.00 O ATOM 636 CB GLU A 39 3.321 3.137 8.465 1.00 0.00 C ATOM 637 CG GLU A 39 2.732 2.755 9.805 1.00 0.00 C ATOM 638 CD GLU A 39 3.234 1.368 10.210 1.00 0.00 C ATOM 639 OE1 GLU A 39 3.691 0.646 9.338 1.00 0.00 O ATOM 640 OE2 GLU A 39 3.155 1.050 11.386 1.00 0.00 O ATOM 0 H GLU A 39 1.526 2.144 6.849 1.00 0.00 H new ATOM 0 HA GLU A 39 1.826 4.663 8.412 1.00 0.00 H new ATOM 0 HB2 GLU A 39 3.590 2.246 7.897 1.00 0.00 H new ATOM 0 HB3 GLU A 39 4.234 3.717 8.600 1.00 0.00 H new ATOM 0 HG2 GLU A 39 3.013 3.489 10.560 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.643 2.757 9.749 1.00 0.00 H new ATOM 647 N TYR A 40 2.986 4.063 5.441 1.00 0.00 N ATOM 648 CA TYR A 40 3.576 4.716 4.242 1.00 0.00 C ATOM 649 C TYR A 40 2.900 6.073 4.092 1.00 0.00 C ATOM 650 O TYR A 40 3.469 7.034 3.612 1.00 0.00 O ATOM 651 CB TYR A 40 3.269 3.854 3.016 1.00 0.00 C ATOM 652 CG TYR A 40 4.064 4.327 1.821 1.00 0.00 C ATOM 653 CD1 TYR A 40 5.448 4.112 1.760 1.00 0.00 C ATOM 654 CD2 TYR A 40 3.411 4.973 0.764 1.00 0.00 C ATOM 655 CE1 TYR A 40 6.174 4.545 0.644 1.00 0.00 C ATOM 656 CE2 TYR A 40 4.136 5.406 -0.350 1.00 0.00 C ATOM 657 CZ TYR A 40 5.519 5.192 -0.411 1.00 0.00 C ATOM 658 OH TYR A 40 6.236 5.618 -1.511 1.00 0.00 O ATOM 0 H TYR A 40 2.650 3.111 5.293 1.00 0.00 H new ATOM 0 HA TYR A 40 4.655 4.832 4.339 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.507 2.812 3.229 1.00 0.00 H new ATOM 0 HB3 TYR A 40 2.203 3.898 2.791 1.00 0.00 H new ATOM 0 HD1 TYR A 40 5.954 3.613 2.573 1.00 0.00 H new ATOM 0 HD2 TYR A 40 2.345 5.137 0.810 1.00 0.00 H new ATOM 0 HE1 TYR A 40 7.240 4.380 0.597 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.630 5.905 -1.163 1.00 0.00 H new ATOM 0 HH TYR A 40 5.630 6.046 -2.151 1.00 0.00 H new ATOM 668 N GLU A 41 1.669 6.127 4.503 1.00 0.00 N ATOM 669 CA GLU A 41 0.873 7.384 4.412 1.00 0.00 C ATOM 670 C GLU A 41 0.735 8.031 5.801 1.00 0.00 C ATOM 671 O GLU A 41 0.931 9.218 5.972 1.00 0.00 O ATOM 672 CB GLU A 41 -0.518 7.014 3.899 1.00 0.00 C ATOM 673 CG GLU A 41 -0.546 7.131 2.376 1.00 0.00 C ATOM 674 CD GLU A 41 -1.393 8.340 1.974 1.00 0.00 C ATOM 675 OE1 GLU A 41 -2.466 8.498 2.533 1.00 0.00 O ATOM 676 OE2 GLU A 41 -0.955 9.087 1.115 1.00 0.00 O ATOM 0 H GLU A 41 1.167 5.337 4.908 1.00 0.00 H new ATOM 0 HA GLU A 41 1.368 8.090 3.745 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -0.770 5.998 4.201 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.267 7.673 4.339 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.468 7.239 1.990 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -0.959 6.222 1.938 1.00 0.00 H new