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 160:sc= -0.728 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= 0.0886 USER MOD Single : A 13 THR OG1 : rot -16:sc= -4.33! USER MOD Single : A 18 TYR OH : rot -174:sc= 0.0173 USER MOD Single : A 19 ASN :FLIP amide:sc= -0.114 F(o=-2.3,f=-0.11) USER MOD Single : A 22 HIS : no HE2:sc= -1.65 K(o=-1.6,f=-4.6!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -175:sc= -1.71 USER MOD Single : A 33 TYR OH : rot -152:sc= 0.847 USER MOD Single : A 35 LYS NZ :NH3+ -159:sc= -0.834 (180deg=-2.25!) USER MOD Single : A 36 LYS NZ :NH3+ -163:sc= -8.22! (180deg=-10.5!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N TYR A 3 -8.700 -1.255 6.469 1.00 0.00 N ATOM 30 CA TYR A 3 -7.992 -2.458 5.936 1.00 0.00 C ATOM 31 C TYR A 3 -8.775 -3.707 6.360 1.00 0.00 C ATOM 32 O TYR A 3 -8.225 -4.782 6.491 1.00 0.00 O ATOM 33 CB TYR A 3 -6.547 -2.524 6.516 1.00 0.00 C ATOM 34 CG TYR A 3 -6.087 -1.136 6.921 1.00 0.00 C ATOM 35 CD1 TYR A 3 -6.139 -0.073 6.006 1.00 0.00 C ATOM 36 CD2 TYR A 3 -5.621 -0.911 8.222 1.00 0.00 C ATOM 37 CE1 TYR A 3 -5.724 1.206 6.394 1.00 0.00 C ATOM 38 CE2 TYR A 3 -5.212 0.367 8.610 1.00 0.00 C ATOM 39 CZ TYR A 3 -5.263 1.427 7.697 1.00 0.00 C ATOM 40 OH TYR A 3 -4.860 2.690 8.080 1.00 0.00 O ATOM 0 HA TYR A 3 -7.930 -2.402 4.849 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.522 -3.190 7.378 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.866 -2.939 5.773 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.499 -0.242 5.002 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.578 -1.728 8.927 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.759 2.023 5.688 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.856 0.538 9.615 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.876 2.756 9.058 1.00 0.00 H new ATOM 50 N ALA A 4 -10.058 -3.568 6.570 1.00 0.00 N ATOM 51 CA ALA A 4 -10.885 -4.738 6.981 1.00 0.00 C ATOM 52 C ALA A 4 -12.201 -4.734 6.196 1.00 0.00 C ATOM 53 O ALA A 4 -13.081 -5.538 6.436 1.00 0.00 O ATOM 54 CB ALA A 4 -11.182 -4.651 8.479 1.00 0.00 C ATOM 0 H ALA A 4 -10.569 -2.691 6.474 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.341 -5.659 6.772 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.787 -5.506 8.780 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.245 -4.655 9.036 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.726 -3.730 8.689 1.00 0.00 H new ATOM 60 N ASP A 5 -12.343 -3.838 5.255 1.00 0.00 N ATOM 61 CA ASP A 5 -13.599 -3.786 4.451 1.00 0.00 C ATOM 62 C ASP A 5 -13.237 -3.911 2.969 1.00 0.00 C ATOM 63 O ASP A 5 -13.708 -4.790 2.275 1.00 0.00 O ATOM 64 CB ASP A 5 -14.322 -2.452 4.698 1.00 0.00 C ATOM 65 CG ASP A 5 -14.842 -2.416 6.136 1.00 0.00 C ATOM 66 OD1 ASP A 5 -15.655 -3.262 6.472 1.00 0.00 O ATOM 67 OD2 ASP A 5 -14.418 -1.545 6.877 1.00 0.00 O ATOM 0 H ASP A 5 -11.642 -3.139 5.008 1.00 0.00 H new ATOM 0 HA ASP A 5 -14.260 -4.602 4.743 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -13.641 -1.619 4.525 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -15.149 -2.339 3.997 1.00 0.00 H new ATOM 72 N LEU A 6 -12.390 -3.043 2.487 1.00 0.00 N ATOM 73 CA LEU A 6 -11.969 -3.110 1.054 1.00 0.00 C ATOM 74 C LEU A 6 -11.684 -4.579 0.699 1.00 0.00 C ATOM 75 O LEU A 6 -11.594 -5.433 1.559 1.00 0.00 O ATOM 76 CB LEU A 6 -10.690 -2.246 0.883 1.00 0.00 C ATOM 77 CG LEU A 6 -9.559 -2.853 1.699 1.00 0.00 C ATOM 78 CD1 LEU A 6 -8.947 -4.056 0.990 1.00 0.00 C ATOM 79 CD2 LEU A 6 -8.482 -1.790 1.923 1.00 0.00 C ATOM 0 H LEU A 6 -11.968 -2.286 3.025 1.00 0.00 H new ATOM 0 HA LEU A 6 -12.748 -2.731 0.393 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.409 -2.197 -0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -10.882 -1.224 1.210 1.00 0.00 H new ATOM 0 HG LEU A 6 -9.963 -3.193 2.653 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.142 -4.467 1.599 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.712 -4.817 0.839 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -8.549 -3.745 0.024 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -7.666 -2.216 2.507 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.100 -1.451 0.960 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.911 -0.945 2.461 1.00 0.00 H new ATOM 91 N SER A 7 -11.556 -4.870 -0.562 1.00 0.00 N ATOM 92 CA SER A 7 -11.298 -6.273 -1.007 1.00 0.00 C ATOM 93 C SER A 7 -9.973 -6.341 -1.784 1.00 0.00 C ATOM 94 O SER A 7 -9.192 -5.410 -1.775 1.00 0.00 O ATOM 95 CB SER A 7 -12.451 -6.726 -1.919 1.00 0.00 C ATOM 96 OG SER A 7 -12.735 -8.096 -1.674 1.00 0.00 O ATOM 0 H SER A 7 -11.619 -4.188 -1.318 1.00 0.00 H new ATOM 0 HA SER A 7 -11.232 -6.926 -0.137 1.00 0.00 H new ATOM 0 HB2 SER A 7 -13.337 -6.120 -1.731 1.00 0.00 H new ATOM 0 HB3 SER A 7 -12.181 -6.580 -2.965 1.00 0.00 H new ATOM 0 HG SER A 7 -13.471 -8.386 -2.253 1.00 0.00 H new ATOM 102 N ASP A 8 -9.706 -7.445 -2.441 1.00 0.00 N ATOM 103 CA ASP A 8 -8.421 -7.573 -3.196 1.00 0.00 C ATOM 104 C ASP A 8 -8.235 -6.387 -4.149 1.00 0.00 C ATOM 105 O ASP A 8 -7.231 -5.709 -4.098 1.00 0.00 O ATOM 106 CB ASP A 8 -8.390 -8.879 -4.000 1.00 0.00 C ATOM 107 CG ASP A 8 -9.155 -9.973 -3.252 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.823 -10.223 -2.105 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.060 -10.543 -3.839 1.00 0.00 O ATOM 0 H ASP A 8 -10.320 -8.259 -2.486 1.00 0.00 H new ATOM 0 HA ASP A 8 -7.608 -7.582 -2.470 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.834 -8.721 -4.983 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.358 -9.191 -4.162 1.00 0.00 H new ATOM 114 N THR A 9 -9.178 -6.134 -5.026 1.00 0.00 N ATOM 115 CA THR A 9 -9.025 -4.993 -5.975 1.00 0.00 C ATOM 116 C THR A 9 -8.441 -3.799 -5.228 1.00 0.00 C ATOM 117 O THR A 9 -7.361 -3.371 -5.532 1.00 0.00 O ATOM 118 CB THR A 9 -10.380 -4.610 -6.589 1.00 0.00 C ATOM 119 OG1 THR A 9 -10.742 -5.580 -7.562 1.00 0.00 O ATOM 120 CG2 THR A 9 -10.278 -3.229 -7.259 1.00 0.00 C ATOM 0 H THR A 9 -10.042 -6.667 -5.123 1.00 0.00 H new ATOM 0 HA THR A 9 -8.356 -5.291 -6.783 1.00 0.00 H new ATOM 0 HB THR A 9 -11.135 -4.573 -5.804 1.00 0.00 H new ATOM 0 HG1 THR A 9 -11.607 -5.341 -7.956 1.00 0.00 H new ATOM 0 HG21 THR A 9 -11.242 -2.963 -7.693 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.996 -2.484 -6.515 1.00 0.00 H new ATOM 0 HG23 THR A 9 -9.523 -3.261 -8.045 1.00 0.00 H new ATOM 128 N GLU A 10 -9.140 -3.265 -4.256 1.00 0.00 N ATOM 129 CA GLU A 10 -8.591 -2.094 -3.503 1.00 0.00 C ATOM 130 C GLU A 10 -7.156 -2.369 -3.079 1.00 0.00 C ATOM 131 O GLU A 10 -6.316 -1.496 -3.123 1.00 0.00 O ATOM 132 CB GLU A 10 -9.415 -1.826 -2.253 1.00 0.00 C ATOM 133 CG GLU A 10 -10.881 -1.691 -2.643 1.00 0.00 C ATOM 134 CD GLU A 10 -11.026 -0.620 -3.725 1.00 0.00 C ATOM 135 OE1 GLU A 10 -10.376 0.405 -3.609 1.00 0.00 O ATOM 136 OE2 GLU A 10 -11.786 -0.844 -4.653 1.00 0.00 O ATOM 0 H GLU A 10 -10.060 -3.586 -3.953 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.629 -1.226 -4.162 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.289 -2.639 -1.538 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.071 -0.915 -1.763 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.260 -2.645 -3.008 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.477 -1.424 -1.770 1.00 0.00 H new ATOM 143 N LEU A 11 -6.856 -3.568 -2.663 1.00 0.00 N ATOM 144 CA LEU A 11 -5.458 -3.851 -2.245 1.00 0.00 C ATOM 145 C LEU A 11 -4.549 -3.439 -3.376 1.00 0.00 C ATOM 146 O LEU A 11 -3.610 -2.706 -3.198 1.00 0.00 O ATOM 147 CB LEU A 11 -5.245 -5.339 -1.980 1.00 0.00 C ATOM 148 CG LEU A 11 -3.821 -5.528 -1.468 1.00 0.00 C ATOM 149 CD1 LEU A 11 -3.814 -6.590 -0.373 1.00 0.00 C ATOM 150 CD2 LEU A 11 -2.897 -5.961 -2.605 1.00 0.00 C ATOM 0 H LEU A 11 -7.507 -4.351 -2.595 1.00 0.00 H new ATOM 0 HA LEU A 11 -5.246 -3.303 -1.327 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -5.965 -5.702 -1.247 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -5.401 -5.915 -2.892 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.462 -4.580 -1.067 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -2.797 -6.727 -0.005 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -4.457 -6.271 0.448 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -4.183 -7.532 -0.778 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.885 -6.091 -2.222 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.251 -6.904 -3.023 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.895 -5.198 -3.383 1.00 0.00 H new ATOM 162 N THR A 12 -4.854 -3.917 -4.541 1.00 0.00 N ATOM 163 CA THR A 12 -4.062 -3.593 -5.747 1.00 0.00 C ATOM 164 C THR A 12 -4.341 -2.147 -6.134 1.00 0.00 C ATOM 165 O THR A 12 -3.541 -1.499 -6.772 1.00 0.00 O ATOM 166 CB THR A 12 -4.486 -4.552 -6.860 1.00 0.00 C ATOM 167 OG1 THR A 12 -5.057 -5.715 -6.275 1.00 0.00 O ATOM 168 CG2 THR A 12 -3.259 -4.948 -7.675 1.00 0.00 C ATOM 0 H THR A 12 -5.645 -4.538 -4.711 1.00 0.00 H new ATOM 0 HA THR A 12 -2.992 -3.704 -5.568 1.00 0.00 H new ATOM 0 HB THR A 12 -5.216 -4.068 -7.509 1.00 0.00 H new ATOM 0 HG1 THR A 12 -5.333 -6.335 -6.982 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.556 -5.632 -8.470 1.00 0.00 H new ATOM 0 HG22 THR A 12 -2.809 -4.056 -8.112 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.534 -5.439 -7.026 1.00 0.00 H new ATOM 176 N THR A 13 -5.448 -1.617 -5.705 1.00 0.00 N ATOM 177 CA THR A 13 -5.740 -0.200 -6.002 1.00 0.00 C ATOM 178 C THR A 13 -5.095 0.635 -4.888 1.00 0.00 C ATOM 179 O THR A 13 -5.128 1.840 -4.904 1.00 0.00 O ATOM 180 CB THR A 13 -7.248 0.046 -6.029 1.00 0.00 C ATOM 181 OG1 THR A 13 -7.931 -1.196 -6.102 1.00 0.00 O ATOM 182 CG2 THR A 13 -7.600 0.895 -7.250 1.00 0.00 C ATOM 0 H THR A 13 -6.160 -2.106 -5.163 1.00 0.00 H new ATOM 0 HA THR A 13 -5.344 0.073 -6.980 1.00 0.00 H new ATOM 0 HB THR A 13 -7.548 0.570 -5.121 1.00 0.00 H new ATOM 0 HG1 THR A 13 -7.305 -1.898 -6.376 1.00 0.00 H new ATOM 0 HG21 THR A 13 -8.675 1.072 -7.272 1.00 0.00 H new ATOM 0 HG22 THR A 13 -7.076 1.849 -7.193 1.00 0.00 H new ATOM 0 HG23 THR A 13 -7.300 0.370 -8.157 1.00 0.00 H new ATOM 190 N LEU A 14 -4.498 -0.023 -3.917 1.00 0.00 N ATOM 191 CA LEU A 14 -3.819 0.681 -2.797 1.00 0.00 C ATOM 192 C LEU A 14 -2.351 0.205 -2.755 1.00 0.00 C ATOM 193 O LEU A 14 -1.530 0.728 -2.027 1.00 0.00 O ATOM 194 CB LEU A 14 -4.507 0.328 -1.476 1.00 0.00 C ATOM 195 CG LEU A 14 -5.964 0.834 -1.476 1.00 0.00 C ATOM 196 CD1 LEU A 14 -6.669 0.316 -0.220 1.00 0.00 C ATOM 197 CD2 LEU A 14 -6.027 2.374 -1.481 1.00 0.00 C ATOM 0 H LEU A 14 -4.457 -1.041 -3.861 1.00 0.00 H new ATOM 0 HA LEU A 14 -3.867 1.760 -2.943 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.490 -0.752 -1.327 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.961 0.773 -0.644 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.453 0.467 -2.378 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.700 0.668 -0.210 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.658 -0.774 -0.220 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.151 0.684 0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.068 2.696 -1.481 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.528 2.761 -0.593 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.530 2.756 -2.373 1.00 0.00 H new ATOM 209 N LEU A 15 -2.033 -0.788 -3.554 1.00 0.00 N ATOM 210 CA LEU A 15 -0.652 -1.348 -3.631 1.00 0.00 C ATOM 211 C LEU A 15 -0.141 -1.071 -5.054 1.00 0.00 C ATOM 212 O LEU A 15 1.016 -1.261 -5.372 1.00 0.00 O ATOM 213 CB LEU A 15 -0.753 -2.864 -3.302 1.00 0.00 C ATOM 214 CG LEU A 15 -0.511 -3.080 -1.817 1.00 0.00 C ATOM 215 CD1 LEU A 15 0.998 -3.233 -1.595 1.00 0.00 C ATOM 216 CD2 LEU A 15 -1.033 -1.904 -0.979 1.00 0.00 C ATOM 0 H LEU A 15 -2.700 -1.245 -4.175 1.00 0.00 H new ATOM 0 HA LEU A 15 0.049 -0.901 -2.926 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.737 -3.242 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.021 -3.423 -3.885 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.048 -3.974 -1.500 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.196 -3.389 -0.535 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.364 -4.089 -2.162 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.508 -2.330 -1.930 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.841 -2.096 0.077 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.523 -0.989 -1.280 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.105 -1.791 -1.138 1.00 0.00 H new ATOM 228 N ARG A 16 -1.027 -0.583 -5.896 1.00 0.00 N ATOM 229 CA ARG A 16 -0.674 -0.229 -7.303 1.00 0.00 C ATOM 230 C ARG A 16 -1.020 1.257 -7.556 1.00 0.00 C ATOM 231 O ARG A 16 -0.530 1.856 -8.492 1.00 0.00 O ATOM 232 CB ARG A 16 -1.523 -1.082 -8.253 1.00 0.00 C ATOM 233 CG ARG A 16 -0.806 -1.285 -9.595 1.00 0.00 C ATOM 234 CD ARG A 16 -1.521 -0.483 -10.687 1.00 0.00 C ATOM 235 NE ARG A 16 -0.802 -0.659 -11.980 1.00 0.00 N ATOM 236 CZ ARG A 16 -0.432 -1.850 -12.364 1.00 0.00 C ATOM 237 NH1 ARG A 16 0.697 -2.350 -11.944 1.00 0.00 N ATOM 238 NH2 ARG A 16 -1.192 -2.542 -13.169 1.00 0.00 N ATOM 0 H ARG A 16 -2.003 -0.413 -5.655 1.00 0.00 H new ATOM 0 HA ARG A 16 0.389 -0.404 -7.470 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.727 -2.050 -7.795 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.486 -0.599 -8.420 1.00 0.00 H new ATOM 0 HG2 ARG A 16 0.233 -0.965 -9.516 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -0.794 -2.343 -9.856 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -2.553 -0.819 -10.784 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.553 0.572 -10.417 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.599 0.151 -12.565 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.291 -1.810 -11.315 1.00 0.00 H new ATOM 0 HH12 ARG A 16 0.986 -3.281 -12.245 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -2.075 -2.152 -13.498 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.903 -3.473 -13.469 1.00 0.00 H new ATOM 252 N ARG A 17 -1.865 1.862 -6.736 1.00 0.00 N ATOM 253 CA ARG A 17 -2.228 3.289 -6.954 1.00 0.00 C ATOM 254 C ARG A 17 -1.191 4.151 -6.245 1.00 0.00 C ATOM 255 O ARG A 17 -0.949 5.287 -6.605 1.00 0.00 O ATOM 256 CB ARG A 17 -3.645 3.551 -6.397 1.00 0.00 C ATOM 257 CG ARG A 17 -3.593 3.877 -4.889 1.00 0.00 C ATOM 258 CD ARG A 17 -3.175 5.335 -4.649 1.00 0.00 C ATOM 259 NE ARG A 17 -4.384 6.154 -4.314 1.00 0.00 N ATOM 260 CZ ARG A 17 -4.776 6.256 -3.072 1.00 0.00 C ATOM 261 NH1 ARG A 17 -4.521 5.296 -2.227 1.00 0.00 N ATOM 262 NH2 ARG A 17 -5.421 7.320 -2.678 1.00 0.00 N ATOM 0 H ARG A 17 -2.311 1.420 -5.932 1.00 0.00 H new ATOM 0 HA ARG A 17 -2.236 3.533 -8.016 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.105 4.379 -6.936 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.273 2.675 -6.562 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.571 3.698 -4.442 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.889 3.208 -4.394 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.451 5.387 -3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.687 5.735 -5.537 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.900 6.631 -5.054 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -4.016 4.466 -2.536 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.827 5.376 -1.257 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -5.619 8.071 -3.340 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -5.728 7.401 -1.709 1.00 0.00 H new ATOM 276 N TYR A 18 -0.556 3.597 -5.254 1.00 0.00 N ATOM 277 CA TYR A 18 0.499 4.353 -4.528 1.00 0.00 C ATOM 278 C TYR A 18 1.841 3.965 -5.137 1.00 0.00 C ATOM 279 O TYR A 18 2.811 4.693 -5.057 1.00 0.00 O ATOM 280 CB TYR A 18 0.498 3.986 -3.036 1.00 0.00 C ATOM 281 CG TYR A 18 -0.200 5.055 -2.222 1.00 0.00 C ATOM 282 CD1 TYR A 18 0.174 6.405 -2.319 1.00 0.00 C ATOM 283 CD2 TYR A 18 -1.237 4.682 -1.365 1.00 0.00 C ATOM 284 CE1 TYR A 18 -0.497 7.371 -1.553 1.00 0.00 C ATOM 285 CE2 TYR A 18 -1.905 5.642 -0.600 1.00 0.00 C ATOM 286 CZ TYR A 18 -1.535 6.988 -0.694 1.00 0.00 C ATOM 287 OH TYR A 18 -2.194 7.938 0.059 1.00 0.00 O ATOM 0 H TYR A 18 -0.722 2.650 -4.914 1.00 0.00 H new ATOM 0 HA TYR A 18 0.317 5.424 -4.617 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -0.002 3.028 -2.892 1.00 0.00 H new ATOM 0 HB3 TYR A 18 1.523 3.866 -2.685 1.00 0.00 H new ATOM 0 HD1 TYR A 18 0.975 6.699 -2.981 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.525 3.644 -1.293 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.213 8.410 -1.626 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.705 5.346 0.062 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.820 7.495 0.669 1.00 0.00 H new ATOM 297 N ASN A 19 1.894 2.809 -5.744 1.00 0.00 N ATOM 298 CA ASN A 19 3.157 2.339 -6.368 1.00 0.00 C ATOM 299 C ASN A 19 4.065 1.773 -5.283 1.00 0.00 C ATOM 300 O ASN A 19 5.262 1.986 -5.276 1.00 0.00 O ATOM 301 CB ASN A 19 3.841 3.500 -7.081 1.00 0.00 C ATOM 302 CG ASN A 19 4.857 2.967 -8.098 1.00 0.00 C ATOM 303 OD1 ASN A 19 5.216 1.711 -8.059 1.00 0.00 O flip ATOM 304 ND2 ASN A 19 5.328 3.704 -8.941 1.00 0.00 N flip ATOM 0 H ASN A 19 1.106 2.167 -5.833 1.00 0.00 H new ATOM 0 HA ASN A 19 2.943 1.560 -7.100 1.00 0.00 H new ATOM 0 HB2 ASN A 19 3.097 4.116 -7.587 1.00 0.00 H new ATOM 0 HB3 ASN A 19 4.343 4.139 -6.354 1.00 0.00 H new ATOM 0 HD21 ASN A 19 5.050 4.685 -8.974 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.002 3.342 -9.616 1.00 0.00 H new ATOM 311 N ILE A 20 3.497 1.029 -4.377 1.00 0.00 N ATOM 312 CA ILE A 20 4.305 0.410 -3.295 1.00 0.00 C ATOM 313 C ILE A 20 4.941 -0.843 -3.893 1.00 0.00 C ATOM 314 O ILE A 20 4.311 -1.525 -4.673 1.00 0.00 O ATOM 315 CB ILE A 20 3.335 0.022 -2.136 1.00 0.00 C ATOM 316 CG1 ILE A 20 2.859 1.262 -1.344 1.00 0.00 C ATOM 317 CG2 ILE A 20 4.009 -0.948 -1.164 1.00 0.00 C ATOM 318 CD1 ILE A 20 1.415 1.041 -0.892 1.00 0.00 C ATOM 0 H ILE A 20 2.499 0.822 -4.341 1.00 0.00 H new ATOM 0 HA ILE A 20 5.073 1.079 -2.908 1.00 0.00 H new ATOM 0 HB ILE A 20 2.471 -0.455 -2.599 1.00 0.00 H new ATOM 0 HG12 ILE A 20 3.503 1.427 -0.480 1.00 0.00 H new ATOM 0 HG13 ILE A 20 2.926 2.154 -1.966 1.00 0.00 H new ATOM 0 HG21 ILE A 20 3.314 -1.204 -0.365 1.00 0.00 H new ATOM 0 HG22 ILE A 20 4.299 -1.854 -1.696 1.00 0.00 H new ATOM 0 HG23 ILE A 20 4.895 -0.478 -0.737 1.00 0.00 H new ATOM 0 HD11 ILE A 20 1.072 1.911 -0.333 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.779 0.897 -1.765 1.00 0.00 H new ATOM 0 HD13 ILE A 20 1.364 0.157 -0.256 1.00 0.00 H new ATOM 330 N PRO A 21 6.162 -1.132 -3.523 1.00 0.00 N ATOM 331 CA PRO A 21 6.846 -2.321 -4.043 1.00 0.00 C ATOM 332 C PRO A 21 6.075 -3.555 -3.595 1.00 0.00 C ATOM 333 O PRO A 21 6.252 -4.066 -2.507 1.00 0.00 O ATOM 334 CB PRO A 21 8.262 -2.222 -3.456 1.00 0.00 C ATOM 335 CG PRO A 21 8.155 -1.267 -2.247 1.00 0.00 C ATOM 336 CD PRO A 21 6.954 -0.349 -2.549 1.00 0.00 C ATOM 0 HA PRO A 21 6.900 -2.389 -5.130 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.626 -3.202 -3.148 1.00 0.00 H new ATOM 0 HB3 PRO A 21 8.965 -1.838 -4.195 1.00 0.00 H new ATOM 0 HG2 PRO A 21 8.001 -1.822 -1.322 1.00 0.00 H new ATOM 0 HG3 PRO A 21 9.070 -0.688 -2.123 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.380 -0.129 -1.649 1.00 0.00 H new ATOM 0 HD3 PRO A 21 7.273 0.606 -2.966 1.00 0.00 H new ATOM 344 N HIS A 22 5.181 -4.002 -4.433 1.00 0.00 N ATOM 345 CA HIS A 22 4.334 -5.172 -4.083 1.00 0.00 C ATOM 346 C HIS A 22 4.419 -6.226 -5.194 1.00 0.00 C ATOM 347 O HIS A 22 4.471 -5.897 -6.362 1.00 0.00 O ATOM 348 CB HIS A 22 2.873 -4.699 -3.941 1.00 0.00 C ATOM 349 CG HIS A 22 2.283 -4.512 -5.305 1.00 0.00 C ATOM 350 ND1 HIS A 22 2.406 -3.338 -6.026 1.00 0.00 N ATOM 351 CD2 HIS A 22 1.596 -5.377 -6.103 1.00 0.00 C ATOM 352 CE1 HIS A 22 1.805 -3.531 -7.214 1.00 0.00 C ATOM 353 NE2 HIS A 22 1.291 -4.761 -7.313 1.00 0.00 N ATOM 0 H HIS A 22 5.001 -3.601 -5.354 1.00 0.00 H new ATOM 0 HA HIS A 22 4.681 -5.611 -3.147 1.00 0.00 H new ATOM 0 HB2 HIS A 22 2.294 -5.431 -3.378 1.00 0.00 H new ATOM 0 HB3 HIS A 22 2.833 -3.764 -3.383 1.00 0.00 H new ATOM 0 HD1 HIS A 22 2.867 -2.483 -5.714 1.00 0.00 H new ATOM 0 HD2 HIS A 22 1.328 -6.389 -5.836 1.00 0.00 H new ATOM 0 HE1 HIS A 22 1.745 -2.784 -7.992 1.00 0.00 H new ATOM 361 N GLY A 23 4.415 -7.488 -4.853 1.00 0.00 N ATOM 362 CA GLY A 23 4.474 -8.528 -5.909 1.00 0.00 C ATOM 363 C GLY A 23 3.070 -9.137 -6.089 1.00 0.00 C ATOM 364 O GLY A 23 2.173 -8.461 -6.550 1.00 0.00 O ATOM 0 H GLY A 23 4.374 -7.837 -3.895 1.00 0.00 H new ATOM 0 HA2 GLY A 23 4.819 -8.093 -6.847 1.00 0.00 H new ATOM 0 HA3 GLY A 23 5.189 -9.304 -5.635 1.00 0.00 H new ATOM 368 N PRO A 24 2.910 -10.387 -5.724 1.00 0.00 N ATOM 369 CA PRO A 24 1.613 -11.086 -5.842 1.00 0.00 C ATOM 370 C PRO A 24 0.687 -10.725 -4.673 1.00 0.00 C ATOM 371 O PRO A 24 1.138 -10.450 -3.581 1.00 0.00 O ATOM 372 CB PRO A 24 1.995 -12.564 -5.753 1.00 0.00 C ATOM 373 CG PRO A 24 3.352 -12.615 -5.012 1.00 0.00 C ATOM 374 CD PRO A 24 3.994 -11.224 -5.171 1.00 0.00 C ATOM 0 HA PRO A 24 1.081 -10.823 -6.756 1.00 0.00 H new ATOM 0 HB2 PRO A 24 1.236 -13.131 -5.214 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.077 -13.005 -6.746 1.00 0.00 H new ATOM 0 HG2 PRO A 24 3.209 -12.858 -3.959 1.00 0.00 H new ATOM 0 HG3 PRO A 24 3.994 -13.388 -5.433 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.348 -10.837 -4.216 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.854 -11.256 -5.840 1.00 0.00 H new ATOM 382 N VAL A 25 -0.605 -10.757 -4.884 1.00 0.00 N ATOM 383 CA VAL A 25 -1.555 -10.450 -3.772 1.00 0.00 C ATOM 384 C VAL A 25 -2.498 -11.643 -3.587 1.00 0.00 C ATOM 385 O VAL A 25 -3.182 -12.049 -4.505 1.00 0.00 O ATOM 386 CB VAL A 25 -2.378 -9.197 -4.092 1.00 0.00 C ATOM 387 CG1 VAL A 25 -3.225 -8.851 -2.869 1.00 0.00 C ATOM 388 CG2 VAL A 25 -1.440 -8.025 -4.414 1.00 0.00 C ATOM 0 H VAL A 25 -1.042 -10.982 -5.778 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.988 -10.267 -2.859 1.00 0.00 H new ATOM 0 HB VAL A 25 -3.018 -9.383 -4.955 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.819 -7.961 -3.077 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.889 -9.684 -2.639 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -2.573 -8.661 -2.017 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.031 -7.138 -4.641 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -0.800 -7.825 -3.555 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -0.822 -8.279 -5.275 1.00 0.00 H new ATOM 398 N VAL A 26 -2.534 -12.219 -2.412 1.00 0.00 N ATOM 399 CA VAL A 26 -3.428 -13.394 -2.189 1.00 0.00 C ATOM 400 C VAL A 26 -4.047 -13.331 -0.789 1.00 0.00 C ATOM 401 O VAL A 26 -3.786 -12.426 -0.022 1.00 0.00 O ATOM 402 CB VAL A 26 -2.608 -14.679 -2.318 1.00 0.00 C ATOM 403 CG1 VAL A 26 -1.883 -14.690 -3.665 1.00 0.00 C ATOM 404 CG2 VAL A 26 -1.581 -14.744 -1.183 1.00 0.00 C ATOM 0 H VAL A 26 -1.986 -11.928 -1.602 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.226 -13.381 -2.932 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.272 -15.541 -2.258 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -1.299 -15.606 -3.756 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -2.614 -14.644 -4.472 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.219 -13.828 -3.728 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -0.996 -15.659 -1.274 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -0.917 -13.882 -1.243 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.098 -14.738 -0.224 1.00 0.00 H new ATOM 414 N GLY A 27 -4.861 -14.297 -0.451 1.00 0.00 N ATOM 415 CA GLY A 27 -5.496 -14.310 0.900 1.00 0.00 C ATOM 416 C GLY A 27 -4.581 -15.045 1.880 1.00 0.00 C ATOM 417 O GLY A 27 -4.624 -16.251 2.007 1.00 0.00 O ATOM 0 H GLY A 27 -5.114 -15.080 -1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.671 -13.290 1.242 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -6.468 -14.801 0.853 1.00 0.00 H new ATOM 421 N SER A 28 -3.747 -14.313 2.561 1.00 0.00 N ATOM 422 CA SER A 28 -2.800 -14.924 3.536 1.00 0.00 C ATOM 423 C SER A 28 -1.649 -13.943 3.724 1.00 0.00 C ATOM 424 O SER A 28 -1.280 -13.592 4.827 1.00 0.00 O ATOM 425 CB SER A 28 -2.263 -16.249 2.987 1.00 0.00 C ATOM 426 OG SER A 28 -1.014 -16.541 3.594 1.00 0.00 O ATOM 0 H SER A 28 -3.680 -13.298 2.482 1.00 0.00 H new ATOM 0 HA SER A 28 -3.301 -15.125 4.483 1.00 0.00 H new ATOM 0 HB2 SER A 28 -2.973 -17.052 3.186 1.00 0.00 H new ATOM 0 HB3 SER A 28 -2.148 -16.187 1.905 1.00 0.00 H new ATOM 0 HG SER A 28 -0.671 -17.390 3.244 1.00 0.00 H new ATOM 432 N THR A 29 -1.108 -13.473 2.637 1.00 0.00 N ATOM 433 CA THR A 29 -0.005 -12.480 2.707 1.00 0.00 C ATOM 434 C THR A 29 -0.638 -11.087 2.599 1.00 0.00 C ATOM 435 O THR A 29 0.014 -10.111 2.284 1.00 0.00 O ATOM 436 CB THR A 29 0.951 -12.711 1.517 1.00 0.00 C ATOM 437 OG1 THR A 29 0.265 -13.446 0.515 1.00 0.00 O ATOM 438 CG2 THR A 29 2.192 -13.505 1.954 1.00 0.00 C ATOM 0 H THR A 29 -1.387 -13.738 1.692 1.00 0.00 H new ATOM 0 HA THR A 29 0.556 -12.574 3.637 1.00 0.00 H new ATOM 0 HB THR A 29 1.274 -11.743 1.135 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.885 -13.666 -0.211 1.00 0.00 H new ATOM 0 HG21 THR A 29 2.849 -13.654 1.097 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.724 -12.951 2.727 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.884 -14.474 2.348 1.00 0.00 H new ATOM 446 N ARG A 30 -1.923 -11.009 2.840 1.00 0.00 N ATOM 447 CA ARG A 30 -2.650 -9.714 2.740 1.00 0.00 C ATOM 448 C ARG A 30 -2.111 -8.703 3.762 1.00 0.00 C ATOM 449 O ARG A 30 -2.197 -7.508 3.561 1.00 0.00 O ATOM 450 CB ARG A 30 -4.141 -9.978 2.978 1.00 0.00 C ATOM 451 CG ARG A 30 -4.878 -8.670 3.263 1.00 0.00 C ATOM 452 CD ARG A 30 -6.008 -8.505 2.237 1.00 0.00 C ATOM 453 NE ARG A 30 -6.642 -7.167 2.410 1.00 0.00 N ATOM 454 CZ ARG A 30 -7.805 -6.921 1.875 1.00 0.00 C ATOM 455 NH1 ARG A 30 -7.882 -6.524 0.634 1.00 0.00 N ATOM 456 NH2 ARG A 30 -8.892 -7.074 2.579 1.00 0.00 N ATOM 0 H ARG A 30 -2.505 -11.803 3.106 1.00 0.00 H new ATOM 0 HA ARG A 30 -2.501 -9.286 1.749 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -4.574 -10.463 2.103 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.266 -10.663 3.817 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.285 -8.679 4.274 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -4.189 -7.828 3.204 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -5.613 -8.605 1.226 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -6.751 -9.292 2.368 1.00 0.00 H new ATOM 0 HE ARG A 30 -6.165 -6.443 2.948 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -7.032 -6.406 0.083 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.792 -6.332 0.216 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.832 -7.386 3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.802 -6.882 2.160 1.00 0.00 H new ATOM 470 N ARG A 31 -1.538 -9.155 4.846 1.00 0.00 N ATOM 471 CA ARG A 31 -0.991 -8.188 5.847 1.00 0.00 C ATOM 472 C ARG A 31 0.413 -7.747 5.416 1.00 0.00 C ATOM 473 O ARG A 31 1.175 -7.194 6.183 1.00 0.00 O ATOM 474 CB ARG A 31 -0.916 -8.852 7.217 1.00 0.00 C ATOM 475 CG ARG A 31 -0.901 -7.773 8.298 1.00 0.00 C ATOM 476 CD ARG A 31 -2.287 -7.671 8.941 1.00 0.00 C ATOM 477 NE ARG A 31 -2.602 -8.956 9.656 1.00 0.00 N ATOM 478 CZ ARG A 31 -3.727 -9.074 10.307 1.00 0.00 C ATOM 479 NH1 ARG A 31 -4.849 -8.725 9.740 1.00 0.00 N ATOM 480 NH2 ARG A 31 -3.729 -9.539 11.526 1.00 0.00 N ATOM 0 H ARG A 31 -1.425 -10.141 5.082 1.00 0.00 H new ATOM 0 HA ARG A 31 -1.646 -7.319 5.904 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.769 -9.515 7.360 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.019 -9.467 7.288 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -0.154 -8.013 9.055 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -0.619 -6.814 7.865 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.315 -6.836 9.641 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.040 -7.472 8.178 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.940 -9.731 9.632 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -4.847 -8.360 8.788 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.728 -8.817 10.249 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -2.852 -9.810 11.970 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -4.608 -9.631 12.035 1.00 0.00 H new ATOM 494 N LEU A 32 0.730 -7.971 4.178 1.00 0.00 N ATOM 495 CA LEU A 32 2.039 -7.569 3.620 1.00 0.00 C ATOM 496 C LEU A 32 1.743 -6.631 2.456 1.00 0.00 C ATOM 497 O LEU A 32 2.521 -6.489 1.543 1.00 0.00 O ATOM 498 CB LEU A 32 2.798 -8.803 3.114 1.00 0.00 C ATOM 499 CG LEU A 32 4.329 -8.600 3.111 1.00 0.00 C ATOM 500 CD1 LEU A 32 4.758 -7.624 1.997 1.00 0.00 C ATOM 501 CD2 LEU A 32 4.826 -8.089 4.473 1.00 0.00 C ATOM 0 H LEU A 32 0.113 -8.432 3.509 1.00 0.00 H new ATOM 0 HA LEU A 32 2.656 -7.083 4.376 1.00 0.00 H new ATOM 0 HB2 LEU A 32 2.550 -9.659 3.741 1.00 0.00 H new ATOM 0 HB3 LEU A 32 2.465 -9.041 2.104 1.00 0.00 H new ATOM 0 HG LEU A 32 4.783 -9.572 2.918 1.00 0.00 H new ATOM 0 HD11 LEU A 32 5.841 -7.500 2.019 1.00 0.00 H new ATOM 0 HD12 LEU A 32 4.458 -8.023 1.028 1.00 0.00 H new ATOM 0 HD13 LEU A 32 4.279 -6.658 2.155 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.907 -7.956 4.439 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.350 -7.135 4.699 1.00 0.00 H new ATOM 0 HD23 LEU A 32 4.574 -8.813 5.247 1.00 0.00 H new ATOM 513 N TYR A 33 0.605 -5.982 2.524 1.00 0.00 N ATOM 514 CA TYR A 33 0.176 -5.000 1.481 1.00 0.00 C ATOM 515 C TYR A 33 -0.814 -4.023 2.125 1.00 0.00 C ATOM 516 O TYR A 33 -0.677 -2.822 2.011 1.00 0.00 O ATOM 517 CB TYR A 33 -0.498 -5.725 0.315 1.00 0.00 C ATOM 518 CG TYR A 33 0.511 -6.562 -0.419 1.00 0.00 C ATOM 519 CD1 TYR A 33 1.766 -6.033 -0.763 1.00 0.00 C ATOM 520 CD2 TYR A 33 0.189 -7.880 -0.747 1.00 0.00 C ATOM 521 CE1 TYR A 33 2.694 -6.841 -1.436 1.00 0.00 C ATOM 522 CE2 TYR A 33 1.117 -8.679 -1.421 1.00 0.00 C ATOM 523 CZ TYR A 33 2.368 -8.160 -1.764 1.00 0.00 C ATOM 524 OH TYR A 33 3.283 -8.952 -2.428 1.00 0.00 O ATOM 0 H TYR A 33 -0.064 -6.098 3.285 1.00 0.00 H new ATOM 0 HA TYR A 33 1.044 -4.465 1.095 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.306 -6.356 0.686 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.946 -5.000 -0.365 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.014 -5.012 -0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -0.777 -8.282 -0.480 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.662 -6.443 -1.701 1.00 0.00 H new ATOM 0 HE2 TYR A 33 0.867 -9.698 -1.677 1.00 0.00 H new ATOM 0 HH TYR A 33 2.808 -9.625 -2.960 1.00 0.00 H new ATOM 534 N GLU A 34 -1.799 -4.530 2.824 1.00 0.00 N ATOM 535 CA GLU A 34 -2.783 -3.635 3.497 1.00 0.00 C ATOM 536 C GLU A 34 -2.119 -2.951 4.699 1.00 0.00 C ATOM 537 O GLU A 34 -2.737 -2.193 5.418 1.00 0.00 O ATOM 538 CB GLU A 34 -3.952 -4.473 4.016 1.00 0.00 C ATOM 539 CG GLU A 34 -5.172 -4.274 3.126 1.00 0.00 C ATOM 540 CD GLU A 34 -5.426 -2.779 2.924 1.00 0.00 C ATOM 541 OE1 GLU A 34 -5.535 -2.077 3.914 1.00 0.00 O ATOM 542 OE2 GLU A 34 -5.507 -2.362 1.780 1.00 0.00 O ATOM 0 H GLU A 34 -1.962 -5.528 2.956 1.00 0.00 H new ATOM 0 HA GLU A 34 -3.132 -2.888 2.784 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -3.674 -5.527 4.036 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.189 -4.187 5.041 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -5.014 -4.759 2.163 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.045 -4.743 3.580 1.00 0.00 H new ATOM 549 N LYS A 35 -0.885 -3.274 4.954 1.00 0.00 N ATOM 550 CA LYS A 35 -0.176 -2.718 6.136 1.00 0.00 C ATOM 551 C LYS A 35 0.929 -1.731 5.708 1.00 0.00 C ATOM 552 O LYS A 35 1.249 -0.792 6.409 1.00 0.00 O ATOM 553 CB LYS A 35 0.416 -3.944 6.822 1.00 0.00 C ATOM 554 CG LYS A 35 1.687 -3.608 7.637 1.00 0.00 C ATOM 555 CD LYS A 35 2.898 -4.313 7.021 1.00 0.00 C ATOM 556 CE LYS A 35 3.894 -4.726 8.114 1.00 0.00 C ATOM 557 NZ LYS A 35 3.667 -3.915 9.346 1.00 0.00 N ATOM 0 H LYS A 35 -0.328 -3.911 4.384 1.00 0.00 H new ATOM 0 HA LYS A 35 -0.837 -2.151 6.792 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -0.331 -4.383 7.484 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.658 -4.696 6.071 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.849 -2.530 7.648 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.560 -3.922 8.673 1.00 0.00 H new ATOM 0 HD2 LYS A 35 2.571 -5.193 6.468 1.00 0.00 H new ATOM 0 HD3 LYS A 35 3.387 -3.651 6.307 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.779 -5.786 8.340 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.915 -4.585 7.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.525 -3.929 9.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.446 -2.934 9.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.872 -4.316 9.884 1.00 0.00 H new ATOM 571 N LYS A 36 1.472 -1.928 4.549 1.00 0.00 N ATOM 572 CA LYS A 36 2.533 -0.990 4.012 1.00 0.00 C ATOM 573 C LYS A 36 1.793 0.303 3.789 1.00 0.00 C ATOM 574 O LYS A 36 2.231 1.400 4.072 1.00 0.00 O ATOM 575 CB LYS A 36 3.066 -1.459 2.634 1.00 0.00 C ATOM 576 CG LYS A 36 3.641 -2.875 2.686 1.00 0.00 C ATOM 577 CD LYS A 36 2.516 -3.888 2.799 1.00 0.00 C ATOM 578 CE LYS A 36 2.521 -4.533 4.204 1.00 0.00 C ATOM 579 NZ LYS A 36 3.897 -4.998 4.538 1.00 0.00 N ATOM 0 H LYS A 36 1.236 -2.703 3.929 1.00 0.00 H new ATOM 0 HA LYS A 36 3.381 -0.926 4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 36 2.258 -1.424 1.903 1.00 0.00 H new ATOM 0 HB3 LYS A 36 3.837 -0.769 2.291 1.00 0.00 H new ATOM 0 HG2 LYS A 36 4.229 -3.071 1.789 1.00 0.00 H new ATOM 0 HG3 LYS A 36 4.315 -2.972 3.537 1.00 0.00 H new ATOM 0 HD2 LYS A 36 1.558 -3.401 2.617 1.00 0.00 H new ATOM 0 HD3 LYS A 36 2.632 -4.658 2.036 1.00 0.00 H new ATOM 0 HE2 LYS A 36 2.180 -3.812 4.947 1.00 0.00 H new ATOM 0 HE3 LYS A 36 1.826 -5.372 4.232 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.853 -5.672 5.329 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.317 -5.464 3.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.482 -4.183 4.811 1.00 0.00 H new ATOM 593 N ILE A 37 0.632 0.097 3.287 1.00 0.00 N ATOM 594 CA ILE A 37 -0.348 1.136 2.974 1.00 0.00 C ATOM 595 C ILE A 37 -0.794 1.879 4.255 1.00 0.00 C ATOM 596 O ILE A 37 -1.678 2.711 4.215 1.00 0.00 O ATOM 597 CB ILE A 37 -1.503 0.339 2.341 1.00 0.00 C ATOM 598 CG1 ILE A 37 -2.084 1.102 1.151 1.00 0.00 C ATOM 599 CG2 ILE A 37 -2.617 0.043 3.363 1.00 0.00 C ATOM 600 CD1 ILE A 37 -2.738 2.395 1.642 1.00 0.00 C ATOM 0 H ILE A 37 0.297 -0.840 3.062 1.00 0.00 H new ATOM 0 HA ILE A 37 0.036 1.916 2.316 1.00 0.00 H new ATOM 0 HB ILE A 37 -1.096 -0.613 2.000 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.297 1.331 0.433 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -2.818 0.485 0.633 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -3.414 -0.521 2.879 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -2.208 -0.541 4.188 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -3.017 0.981 3.747 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.152 2.939 0.793 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.537 2.155 2.344 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -1.992 3.014 2.140 1.00 0.00 H new ATOM 612 N PHE A 38 -0.207 1.579 5.393 1.00 0.00 N ATOM 613 CA PHE A 38 -0.622 2.259 6.650 1.00 0.00 C ATOM 614 C PHE A 38 0.437 3.297 7.042 1.00 0.00 C ATOM 615 O PHE A 38 0.128 4.449 7.270 1.00 0.00 O ATOM 616 CB PHE A 38 -0.774 1.189 7.746 1.00 0.00 C ATOM 617 CG PHE A 38 -0.886 1.821 9.113 1.00 0.00 C ATOM 618 CD1 PHE A 38 -2.115 2.327 9.559 1.00 0.00 C ATOM 619 CD2 PHE A 38 0.238 1.883 9.944 1.00 0.00 C ATOM 620 CE1 PHE A 38 -2.216 2.896 10.833 1.00 0.00 C ATOM 621 CE2 PHE A 38 0.137 2.452 11.219 1.00 0.00 C ATOM 622 CZ PHE A 38 -1.090 2.958 11.665 1.00 0.00 C ATOM 0 H PHE A 38 0.540 0.892 5.498 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.571 2.777 6.516 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.659 0.585 7.548 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.083 0.516 7.723 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.984 2.278 8.919 1.00 0.00 H new ATOM 0 HD2 PHE A 38 1.184 1.491 9.601 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -3.162 3.288 11.176 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.006 2.501 11.859 1.00 0.00 H new ATOM 0 HZ PHE A 38 -1.169 3.396 12.649 1.00 0.00 H new ATOM 632 N GLU A 39 1.684 2.909 7.110 1.00 0.00 N ATOM 633 CA GLU A 39 2.746 3.889 7.471 1.00 0.00 C ATOM 634 C GLU A 39 2.971 4.843 6.293 1.00 0.00 C ATOM 635 O GLU A 39 3.417 5.957 6.459 1.00 0.00 O ATOM 636 CB GLU A 39 4.044 3.137 7.806 1.00 0.00 C ATOM 637 CG GLU A 39 4.688 2.575 6.536 1.00 0.00 C ATOM 638 CD GLU A 39 6.171 2.951 6.512 1.00 0.00 C ATOM 639 OE1 GLU A 39 6.782 2.938 7.568 1.00 0.00 O ATOM 640 OE2 GLU A 39 6.670 3.249 5.439 1.00 0.00 O ATOM 0 H GLU A 39 2.010 1.959 6.932 1.00 0.00 H new ATOM 0 HA GLU A 39 2.440 4.466 8.343 1.00 0.00 H new ATOM 0 HB2 GLU A 39 4.741 3.810 8.306 1.00 0.00 H new ATOM 0 HB3 GLU A 39 3.831 2.325 8.501 1.00 0.00 H new ATOM 0 HG2 GLU A 39 4.575 1.491 6.506 1.00 0.00 H new ATOM 0 HG3 GLU A 39 4.186 2.972 5.654 1.00 0.00 H new ATOM 647 N TYR A 40 2.659 4.408 5.104 1.00 0.00 N ATOM 648 CA TYR A 40 2.853 5.273 3.904 1.00 0.00 C ATOM 649 C TYR A 40 2.152 6.619 4.094 1.00 0.00 C ATOM 650 O TYR A 40 2.645 7.649 3.681 1.00 0.00 O ATOM 651 CB TYR A 40 2.255 4.571 2.684 1.00 0.00 C ATOM 652 CG TYR A 40 2.838 5.157 1.424 1.00 0.00 C ATOM 653 CD1 TYR A 40 4.144 4.834 1.036 1.00 0.00 C ATOM 654 CD2 TYR A 40 2.069 6.021 0.639 1.00 0.00 C ATOM 655 CE1 TYR A 40 4.681 5.378 -0.137 1.00 0.00 C ATOM 656 CE2 TYR A 40 2.603 6.564 -0.534 1.00 0.00 C ATOM 657 CZ TYR A 40 3.909 6.243 -0.922 1.00 0.00 C ATOM 658 OH TYR A 40 4.436 6.780 -2.079 1.00 0.00 O ATOM 0 H TYR A 40 2.275 3.483 4.910 1.00 0.00 H new ATOM 0 HA TYR A 40 3.920 5.446 3.762 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.463 3.502 2.729 1.00 0.00 H new ATOM 0 HB3 TYR A 40 1.171 4.685 2.682 1.00 0.00 H new ATOM 0 HD1 TYR A 40 4.737 4.165 1.642 1.00 0.00 H new ATOM 0 HD2 TYR A 40 1.062 6.269 0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 40 5.689 5.131 -0.436 1.00 0.00 H new ATOM 0 HE2 TYR A 40 2.008 7.231 -1.140 1.00 0.00 H new ATOM 0 HH TYR A 40 3.769 7.358 -2.505 1.00 0.00 H new ATOM 668 N GLU A 41 0.995 6.616 4.689 1.00 0.00 N ATOM 669 CA GLU A 41 0.251 7.897 4.873 1.00 0.00 C ATOM 670 C GLU A 41 0.505 8.482 6.266 1.00 0.00 C ATOM 671 O GLU A 41 0.033 9.554 6.586 1.00 0.00 O ATOM 672 CB GLU A 41 -1.245 7.634 4.698 1.00 0.00 C ATOM 673 CG GLU A 41 -1.607 7.718 3.212 1.00 0.00 C ATOM 674 CD GLU A 41 -2.638 8.827 3.001 1.00 0.00 C ATOM 675 OE1 GLU A 41 -2.320 9.968 3.291 1.00 0.00 O ATOM 676 OE2 GLU A 41 -3.730 8.517 2.553 1.00 0.00 O ATOM 0 H GLU A 41 0.530 5.786 5.056 1.00 0.00 H new ATOM 0 HA GLU A 41 0.599 8.615 4.130 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.501 6.650 5.091 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -1.822 8.364 5.266 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.714 7.919 2.620 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -2.008 6.764 2.870 1.00 0.00 H new