USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 356 hydrogens (64 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 Set 1.1: A 13 HIS : no HD1:sc= 0 K(o=0,f=-0.54) USER MOD Set 1.2: A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 10 TYR OH : rot 180:sc= 0.185 USER MOD Set 2.2: A 101 23Y OC4 : rot 111:sc= 0.191 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 22:sc= 0.0906 USER MOD Single : A 15 GLN : amide:sc= 0.355 X(o=0.35,f=-0.018) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 101 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF3 : rot -170:sc= 0 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot 27:sc= 0.0368 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : rot 180:sc= -0.0584 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OE2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF2 : rot -92:sc= 0.585 USER MOD Single : A 102 23Y OF3 : rot 29:sc= 0.426 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0.545 USER MOD Single : A 102 23Y OF6 : rot -26:sc= 0.0206 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 23.169 23.343 -3.131 1.00 0.00 N ATOM 2 CA ASP A 1 23.217 24.717 -2.581 1.00 0.00 C ATOM 3 C ASP A 1 24.434 24.835 -1.605 1.00 0.00 C ATOM 4 O ASP A 1 24.508 24.104 -0.612 1.00 0.00 O ATOM 5 CB ASP A 1 21.837 24.994 -1.947 1.00 0.00 C ATOM 6 CG ASP A 1 21.626 26.472 -1.660 1.00 0.00 C ATOM 7 OD1 ASP A 1 22.122 26.953 -0.623 1.00 0.00 O ATOM 8 OD2 ASP A 1 20.994 27.157 -2.488 1.00 0.00 O ATOM 0 H1 ASP A 1 22.362 23.257 -3.781 1.00 0.00 H new ATOM 0 H2 ASP A 1 24.051 23.144 -3.646 1.00 0.00 H new ATOM 0 H3 ASP A 1 23.061 22.661 -2.353 1.00 0.00 H new ATOM 0 HA ASP A 1 23.386 25.484 -3.337 1.00 0.00 H new ATOM 0 HB2 ASP A 1 21.053 24.640 -2.616 1.00 0.00 H new ATOM 0 HB3 ASP A 1 21.744 24.428 -1.020 1.00 0.00 H new ATOM 15 N ALA A 2 25.410 25.699 -1.933 1.00 0.00 N ATOM 16 CA ALA A 2 26.597 25.930 -1.073 1.00 0.00 C ATOM 17 C ALA A 2 26.350 27.013 0.024 1.00 0.00 C ATOM 18 O ALA A 2 25.906 28.129 -0.265 1.00 0.00 O ATOM 19 CB ALA A 2 27.750 26.345 -2.005 1.00 0.00 C ATOM 0 H ALA A 2 25.405 26.253 -2.789 1.00 0.00 H new ATOM 0 HA ALA A 2 26.834 25.016 -0.527 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.648 26.526 -1.414 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.943 25.548 -2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.477 27.255 -2.539 1.00 0.00 H new ATOM 25 N GLU A 3 26.693 26.677 1.277 1.00 0.00 N ATOM 26 CA GLU A 3 26.584 27.613 2.426 1.00 0.00 C ATOM 27 C GLU A 3 27.938 28.372 2.619 1.00 0.00 C ATOM 28 O GLU A 3 28.974 27.774 2.933 1.00 0.00 O ATOM 29 CB GLU A 3 26.159 26.772 3.659 1.00 0.00 C ATOM 30 CG GLU A 3 25.680 27.589 4.885 1.00 0.00 C ATOM 31 CD GLU A 3 25.339 26.724 6.090 1.00 0.00 C ATOM 32 OE1 GLU A 3 24.177 26.277 6.194 1.00 0.00 O ATOM 33 OE2 GLU A 3 26.228 26.498 6.937 1.00 0.00 O ATOM 0 H GLU A 3 27.052 25.757 1.530 1.00 0.00 H new ATOM 0 HA GLU A 3 25.834 28.387 2.263 1.00 0.00 H new ATOM 0 HB2 GLU A 3 25.358 26.096 3.358 1.00 0.00 H new ATOM 0 HB3 GLU A 3 27.002 26.152 3.963 1.00 0.00 H new ATOM 0 HG2 GLU A 3 26.457 28.300 5.165 1.00 0.00 H new ATOM 0 HG3 GLU A 3 24.802 28.171 4.604 1.00 0.00 H new ATOM 40 N PHE A 4 27.926 29.699 2.417 1.00 0.00 N ATOM 41 CA PHE A 4 29.140 30.550 2.570 1.00 0.00 C ATOM 42 C PHE A 4 29.243 31.069 4.040 1.00 0.00 C ATOM 43 O PHE A 4 28.350 31.772 4.523 1.00 0.00 O ATOM 44 CB PHE A 4 29.107 31.724 1.548 1.00 0.00 C ATOM 45 CG PHE A 4 29.317 31.336 0.070 1.00 0.00 C ATOM 46 CD1 PHE A 4 30.606 31.288 -0.476 1.00 0.00 C ATOM 47 CD2 PHE A 4 28.218 31.035 -0.743 1.00 0.00 C ATOM 48 CE1 PHE A 4 30.790 30.943 -1.814 1.00 0.00 C ATOM 49 CE2 PHE A 4 28.405 30.688 -2.079 1.00 0.00 C ATOM 50 CZ PHE A 4 29.690 30.644 -2.614 1.00 0.00 C ATOM 0 H PHE A 4 27.090 30.217 2.146 1.00 0.00 H new ATOM 0 HA PHE A 4 30.029 29.955 2.360 1.00 0.00 H new ATOM 0 HB2 PHE A 4 28.146 32.231 1.637 1.00 0.00 H new ATOM 0 HB3 PHE A 4 29.875 32.445 1.827 1.00 0.00 H new ATOM 0 HD1 PHE A 4 31.461 31.519 0.142 1.00 0.00 H new ATOM 0 HD2 PHE A 4 27.220 31.072 -0.332 1.00 0.00 H new ATOM 0 HE1 PHE A 4 31.786 30.908 -2.230 1.00 0.00 H new ATOM 0 HE2 PHE A 4 27.553 30.453 -2.700 1.00 0.00 H new ATOM 0 HZ PHE A 4 29.834 30.378 -3.651 1.00 0.00 H new ATOM 60 N ARG A 5 30.338 30.726 4.742 1.00 0.00 N ATOM 61 CA ARG A 5 30.595 31.192 6.137 1.00 0.00 C ATOM 62 C ARG A 5 32.047 31.749 6.293 1.00 0.00 C ATOM 63 O ARG A 5 33.007 31.211 5.729 1.00 0.00 O ATOM 64 CB ARG A 5 30.221 30.100 7.185 1.00 0.00 C ATOM 65 CG ARG A 5 31.019 28.766 7.180 1.00 0.00 C ATOM 66 CD ARG A 5 30.583 27.754 8.265 1.00 0.00 C ATOM 67 NE ARG A 5 31.095 28.107 9.625 1.00 0.00 N ATOM 68 CZ ARG A 5 32.172 27.594 10.223 1.00 0.00 C ATOM 69 NH1 ARG A 5 32.980 26.732 9.659 1.00 0.00 N ATOM 70 NH2 ARG A 5 32.445 27.982 11.435 1.00 0.00 N ATOM 0 H ARG A 5 31.072 30.122 4.371 1.00 0.00 H new ATOM 0 HA ARG A 5 29.933 32.032 6.345 1.00 0.00 H new ATOM 0 HB2 ARG A 5 30.321 30.543 8.176 1.00 0.00 H new ATOM 0 HB3 ARG A 5 29.167 29.857 7.049 1.00 0.00 H new ATOM 0 HG2 ARG A 5 30.914 28.298 6.201 1.00 0.00 H new ATOM 0 HG3 ARG A 5 32.077 28.990 7.314 1.00 0.00 H new ATOM 0 HD2 ARG A 5 29.494 27.705 8.293 1.00 0.00 H new ATOM 0 HD3 ARG A 5 30.940 26.761 7.994 1.00 0.00 H new ATOM 0 HE ARG A 5 30.570 28.809 10.147 1.00 0.00 H new ATOM 0 HH11 ARG A 5 32.802 26.414 8.706 1.00 0.00 H new ATOM 0 HH12 ARG A 5 33.787 26.378 10.172 1.00 0.00 H new ATOM 0 HH21 ARG A 5 31.842 28.660 11.901 1.00 0.00 H new ATOM 0 HH22 ARG A 5 33.261 27.608 11.919 1.00 0.00 H new ATOM 84 N HIS A 6 32.191 32.838 7.068 1.00 0.00 N ATOM 85 CA HIS A 6 33.503 33.480 7.349 1.00 0.00 C ATOM 86 C HIS A 6 33.737 33.492 8.893 1.00 0.00 C ATOM 87 O HIS A 6 33.007 34.162 9.631 1.00 0.00 O ATOM 88 CB HIS A 6 33.483 34.904 6.727 1.00 0.00 C ATOM 89 CG HIS A 6 34.837 35.613 6.718 1.00 0.00 C ATOM 90 ND1 HIS A 6 35.764 35.485 5.693 1.00 0.00 N ATOM 91 CD2 HIS A 6 35.319 36.473 7.721 1.00 0.00 C ATOM 92 CE1 HIS A 6 36.748 36.305 6.184 1.00 0.00 C ATOM 93 NE2 HIS A 6 36.577 36.940 7.386 1.00 0.00 N ATOM 0 H HIS A 6 31.405 33.304 7.521 1.00 0.00 H new ATOM 0 HA HIS A 6 34.333 32.931 6.904 1.00 0.00 H new ATOM 0 HB2 HIS A 6 33.118 34.834 5.702 1.00 0.00 H new ATOM 0 HB3 HIS A 6 32.770 35.517 7.278 1.00 0.00 H new ATOM 0 HD2 HIS A 6 34.784 36.731 8.623 1.00 0.00 H new ATOM 0 HE1 HIS A 6 37.659 36.450 5.622 1.00 0.00 H new ATOM 0 HE2 HIS A 6 37.198 37.574 7.889 1.00 0.00 H new ATOM 101 N ASP A 7 34.766 32.767 9.356 1.00 0.00 N ATOM 102 CA ASP A 7 35.094 32.650 10.810 1.00 0.00 C ATOM 103 C ASP A 7 36.624 32.860 11.084 1.00 0.00 C ATOM 104 O ASP A 7 36.977 33.716 11.898 1.00 0.00 O ATOM 105 CB ASP A 7 34.554 31.310 11.390 1.00 0.00 C ATOM 106 CG ASP A 7 33.034 31.212 11.569 1.00 0.00 C ATOM 107 OD1 ASP A 7 32.326 30.810 10.620 1.00 0.00 O ATOM 108 OD2 ASP A 7 32.548 31.450 12.692 1.00 0.00 O ATOM 0 H ASP A 7 35.398 32.244 8.750 1.00 0.00 H new ATOM 0 HA ASP A 7 34.585 33.456 11.339 1.00 0.00 H new ATOM 0 HB2 ASP A 7 34.875 30.500 10.735 1.00 0.00 H new ATOM 0 HB3 ASP A 7 35.024 31.142 12.359 1.00 0.00 H new ATOM 113 N SER A 8 37.529 32.098 10.432 1.00 0.00 N ATOM 114 CA SER A 8 39.004 32.235 10.605 1.00 0.00 C ATOM 115 C SER A 8 39.722 32.428 9.234 1.00 0.00 C ATOM 116 O SER A 8 39.551 31.619 8.315 1.00 0.00 O ATOM 117 CB SER A 8 39.556 30.990 11.340 1.00 0.00 C ATOM 118 OG SER A 8 39.395 29.787 10.580 1.00 0.00 O ATOM 0 H SER A 8 37.264 31.369 9.770 1.00 0.00 H new ATOM 0 HA SER A 8 39.202 33.124 11.204 1.00 0.00 H new ATOM 0 HB2 SER A 8 40.614 31.140 11.557 1.00 0.00 H new ATOM 0 HB3 SER A 8 39.046 30.882 12.297 1.00 0.00 H new ATOM 0 HG SER A 8 39.298 30.010 9.631 1.00 0.00 H new ATOM 124 N GLY A 9 40.568 33.463 9.122 1.00 0.00 N ATOM 125 CA GLY A 9 41.345 33.719 7.883 1.00 0.00 C ATOM 126 C GLY A 9 42.434 34.782 8.089 1.00 0.00 C ATOM 127 O GLY A 9 43.587 34.447 8.363 1.00 0.00 O ATOM 0 H GLY A 9 40.737 34.139 9.867 1.00 0.00 H new ATOM 0 HA2 GLY A 9 41.806 32.790 7.547 1.00 0.00 H new ATOM 0 HA3 GLY A 9 40.668 34.043 7.093 1.00 0.00 H new ATOM 131 N TYR A 10 42.052 36.059 7.955 1.00 0.00 N ATOM 132 CA TYR A 10 42.966 37.210 8.194 1.00 0.00 C ATOM 133 C TYR A 10 42.241 38.225 9.126 1.00 0.00 C ATOM 134 O TYR A 10 41.211 38.798 8.752 1.00 0.00 O ATOM 135 CB TYR A 10 43.386 37.872 6.848 1.00 0.00 C ATOM 136 CG TYR A 10 44.372 37.054 5.996 1.00 0.00 C ATOM 137 CD1 TYR A 10 45.752 37.192 6.183 1.00 0.00 C ATOM 138 CD2 TYR A 10 43.896 36.147 5.042 1.00 0.00 C ATOM 139 CE1 TYR A 10 46.639 36.423 5.434 1.00 0.00 C ATOM 140 CE2 TYR A 10 44.787 35.381 4.294 1.00 0.00 C ATOM 141 CZ TYR A 10 46.158 35.521 4.490 1.00 0.00 C ATOM 142 OH TYR A 10 47.037 34.769 3.758 1.00 0.00 O ATOM 0 H TYR A 10 41.109 36.334 7.680 1.00 0.00 H new ATOM 0 HA TYR A 10 43.881 36.866 8.676 1.00 0.00 H new ATOM 0 HB2 TYR A 10 42.489 38.059 6.258 1.00 0.00 H new ATOM 0 HB3 TYR A 10 43.834 38.842 7.063 1.00 0.00 H new ATOM 0 HD1 TYR A 10 46.130 37.896 6.910 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.833 36.041 4.885 1.00 0.00 H new ATOM 0 HE1 TYR A 10 47.703 36.527 5.586 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.414 34.679 3.563 1.00 0.00 H new ATOM 0 HH TYR A 10 46.539 34.189 3.144 1.00 0.00 H new ATOM 152 N GLU A 11 42.791 38.450 10.331 1.00 0.00 N ATOM 153 CA GLU A 11 42.259 39.453 11.295 1.00 0.00 C ATOM 154 C GLU A 11 43.411 40.412 11.738 1.00 0.00 C ATOM 155 O GLU A 11 44.125 40.177 12.716 1.00 0.00 O ATOM 156 CB GLU A 11 41.437 38.766 12.425 1.00 0.00 C ATOM 157 CG GLU A 11 42.158 37.810 13.412 1.00 0.00 C ATOM 158 CD GLU A 11 41.225 37.198 14.445 1.00 0.00 C ATOM 159 OE1 GLU A 11 41.037 37.807 15.519 1.00 0.00 O ATOM 160 OE2 GLU A 11 40.685 36.102 14.189 1.00 0.00 O ATOM 0 H GLU A 11 43.612 37.950 10.672 1.00 0.00 H new ATOM 0 HA GLU A 11 41.523 40.105 10.824 1.00 0.00 H new ATOM 0 HB2 GLU A 11 40.968 39.554 13.015 1.00 0.00 H new ATOM 0 HB3 GLU A 11 40.634 38.202 11.950 1.00 0.00 H new ATOM 0 HG2 GLU A 11 42.638 37.011 12.848 1.00 0.00 H new ATOM 0 HG3 GLU A 11 42.949 38.357 13.925 1.00 0.00 H new ATOM 167 N VAL A 12 43.607 41.497 10.967 1.00 0.00 N ATOM 168 CA VAL A 12 44.631 42.545 11.260 1.00 0.00 C ATOM 169 C VAL A 12 43.952 43.938 11.062 1.00 0.00 C ATOM 170 O VAL A 12 43.612 44.326 9.940 1.00 0.00 O ATOM 171 CB VAL A 12 45.979 42.391 10.462 1.00 0.00 C ATOM 172 CG1 VAL A 12 46.837 41.200 10.942 1.00 0.00 C ATOM 173 CG2 VAL A 12 45.869 42.316 8.921 1.00 0.00 C ATOM 0 H VAL A 12 43.066 41.682 10.122 1.00 0.00 H new ATOM 0 HA VAL A 12 44.959 42.430 12.293 1.00 0.00 H new ATOM 0 HB VAL A 12 46.467 43.337 10.696 1.00 0.00 H new ATOM 0 HG11 VAL A 12 47.752 41.149 10.352 1.00 0.00 H new ATOM 0 HG12 VAL A 12 47.091 41.335 11.993 1.00 0.00 H new ATOM 0 HG13 VAL A 12 46.275 40.274 10.820 1.00 0.00 H new ATOM 0 HG21 VAL A 12 46.865 42.211 8.490 1.00 0.00 H new ATOM 0 HG22 VAL A 12 45.260 41.457 8.641 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.405 43.228 8.545 1.00 0.00 H new ATOM 183 N HIS A 13 43.728 44.686 12.159 1.00 0.00 N ATOM 184 CA HIS A 13 43.078 46.029 12.100 1.00 0.00 C ATOM 185 C HIS A 13 44.107 47.183 11.842 1.00 0.00 C ATOM 186 O HIS A 13 44.023 47.845 10.805 1.00 0.00 O ATOM 187 CB HIS A 13 42.182 46.175 13.364 1.00 0.00 C ATOM 188 CG HIS A 13 41.237 47.377 13.344 1.00 0.00 C ATOM 189 ND1 HIS A 13 41.542 48.598 13.925 1.00 0.00 N ATOM 190 CD2 HIS A 13 39.962 47.412 12.752 1.00 0.00 C ATOM 191 CE1 HIS A 13 40.399 49.285 13.610 1.00 0.00 C ATOM 192 NE2 HIS A 13 39.394 48.663 12.918 1.00 0.00 N ATOM 0 H HIS A 13 43.984 44.392 13.101 1.00 0.00 H new ATOM 0 HA HIS A 13 42.426 46.117 11.231 1.00 0.00 H new ATOM 0 HB2 HIS A 13 41.590 45.267 13.480 1.00 0.00 H new ATOM 0 HB3 HIS A 13 42.825 46.250 14.241 1.00 0.00 H new ATOM 0 HD2 HIS A 13 39.494 46.583 12.242 1.00 0.00 H new ATOM 0 HE1 HIS A 13 40.291 50.318 13.908 1.00 0.00 H new ATOM 0 HE2 HIS A 13 38.488 49.019 12.613 1.00 0.00 H new ATOM 200 N HIS A 14 45.076 47.412 12.751 1.00 0.00 N ATOM 201 CA HIS A 14 46.160 48.414 12.543 1.00 0.00 C ATOM 202 C HIS A 14 47.412 47.732 11.902 1.00 0.00 C ATOM 203 O HIS A 14 48.021 46.834 12.493 1.00 0.00 O ATOM 204 CB HIS A 14 46.525 49.099 13.890 1.00 0.00 C ATOM 205 CG HIS A 14 45.466 50.045 14.459 1.00 0.00 C ATOM 206 ND1 HIS A 14 45.352 51.382 14.098 1.00 0.00 N ATOM 207 CD2 HIS A 14 44.491 49.700 15.409 1.00 0.00 C ATOM 208 CE1 HIS A 14 44.281 51.727 14.884 1.00 0.00 C ATOM 209 NE2 HIS A 14 43.705 50.797 15.708 1.00 0.00 N ATOM 0 H HIS A 14 45.136 46.919 13.642 1.00 0.00 H new ATOM 0 HA HIS A 14 45.805 49.183 11.857 1.00 0.00 H new ATOM 0 HB2 HIS A 14 46.728 48.323 14.628 1.00 0.00 H new ATOM 0 HB3 HIS A 14 47.450 49.659 13.753 1.00 0.00 H new ATOM 0 HD2 HIS A 14 44.372 48.718 15.844 1.00 0.00 H new ATOM 0 HE1 HIS A 14 43.892 52.734 14.853 1.00 0.00 H new ATOM 0 HE2 HIS A 14 42.922 50.888 16.355 1.00 0.00 H new ATOM 217 N GLN A 15 47.809 48.187 10.701 1.00 0.00 N ATOM 218 CA GLN A 15 49.038 47.699 10.014 1.00 0.00 C ATOM 219 C GLN A 15 50.275 48.557 10.435 1.00 0.00 C ATOM 220 O GLN A 15 50.286 49.778 10.245 1.00 0.00 O ATOM 221 CB GLN A 15 48.829 47.771 8.470 1.00 0.00 C ATOM 222 CG GLN A 15 47.858 46.739 7.834 1.00 0.00 C ATOM 223 CD GLN A 15 48.381 45.298 7.783 1.00 0.00 C ATOM 224 OE1 GLN A 15 48.224 44.516 8.713 1.00 0.00 O ATOM 225 NE2 GLN A 15 49.025 44.899 6.712 1.00 0.00 N ATOM 0 H GLN A 15 47.299 48.897 10.175 1.00 0.00 H new ATOM 0 HA GLN A 15 49.226 46.665 10.305 1.00 0.00 H new ATOM 0 HB2 GLN A 15 48.468 48.770 8.225 1.00 0.00 H new ATOM 0 HB3 GLN A 15 49.802 47.658 7.992 1.00 0.00 H new ATOM 0 HG2 GLN A 15 46.923 46.750 8.394 1.00 0.00 H new ATOM 0 HG3 GLN A 15 47.625 47.060 6.819 1.00 0.00 H new ATOM 0 HE21 GLN A 15 49.162 45.540 5.931 1.00 0.00 H new ATOM 0 HE22 GLN A 15 49.388 43.947 6.660 1.00 0.00 H new ATOM 234 N LYS A 16 51.348 47.926 10.954 1.00 0.00 N ATOM 235 CA LYS A 16 52.624 48.644 11.280 1.00 0.00 C ATOM 236 C LYS A 16 53.573 48.780 10.025 1.00 0.00 C ATOM 237 O LYS A 16 54.680 48.240 9.973 1.00 0.00 O ATOM 238 CB LYS A 16 53.223 47.923 12.525 1.00 0.00 C ATOM 239 CG LYS A 16 54.407 48.613 13.253 1.00 0.00 C ATOM 240 CD LYS A 16 54.011 49.766 14.207 1.00 0.00 C ATOM 241 CE LYS A 16 55.236 50.371 14.923 1.00 0.00 C ATOM 242 NZ LYS A 16 54.816 51.466 15.843 1.00 0.00 N ATOM 0 H LYS A 16 51.369 46.927 11.160 1.00 0.00 H new ATOM 0 HA LYS A 16 52.459 49.690 11.541 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.421 47.780 13.249 1.00 0.00 H new ATOM 0 HB3 LYS A 16 53.552 46.932 12.213 1.00 0.00 H new ATOM 0 HG2 LYS A 16 54.950 47.860 13.824 1.00 0.00 H new ATOM 0 HG3 LYS A 16 55.096 49.003 12.504 1.00 0.00 H new ATOM 0 HD2 LYS A 16 53.500 50.545 13.641 1.00 0.00 H new ATOM 0 HD3 LYS A 16 53.304 49.396 14.949 1.00 0.00 H new ATOM 0 HE2 LYS A 16 55.756 49.595 15.485 1.00 0.00 H new ATOM 0 HE3 LYS A 16 55.941 50.757 14.187 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 55.653 51.862 16.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 54.340 52.214 15.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 54.161 51.088 16.557 1.00 0.00 H new ATOM 256 N LEU A 17 53.091 49.529 9.019 1.00 0.00 N ATOM 257 CA LEU A 17 53.758 49.788 7.708 1.00 0.00 C ATOM 258 C LEU A 17 52.895 50.843 6.929 1.00 0.00 C ATOM 259 O LEU A 17 51.672 50.919 7.118 1.00 0.00 O ATOM 260 CB LEU A 17 54.085 48.525 6.833 1.00 0.00 C ATOM 261 CG LEU A 17 52.935 47.637 6.266 1.00 0.00 C ATOM 262 CD1 LEU A 17 53.394 46.848 5.023 1.00 0.00 C ATOM 263 CD2 LEU A 17 52.408 46.624 7.297 1.00 0.00 C ATOM 0 H LEU A 17 52.187 49.996 9.089 1.00 0.00 H new ATOM 0 HA LEU A 17 54.753 50.174 7.930 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.677 48.866 5.984 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.727 47.877 7.430 1.00 0.00 H new ATOM 0 HG LEU A 17 52.136 48.330 6.003 1.00 0.00 H new ATOM 0 HD11 LEU A 17 52.569 46.240 4.653 1.00 0.00 H new ATOM 0 HD12 LEU A 17 53.708 47.544 4.246 1.00 0.00 H new ATOM 0 HD13 LEU A 17 54.230 46.202 5.291 1.00 0.00 H new ATOM 0 HD21 LEU A 17 51.609 46.032 6.850 1.00 0.00 H new ATOM 0 HD22 LEU A 17 53.219 45.964 7.606 1.00 0.00 H new ATOM 0 HD23 LEU A 17 52.022 47.157 8.166 1.00 0.00 H new ATOM 275 N VAL A 18 53.491 51.642 6.013 1.00 0.00 N ATOM 276 CA VAL A 18 52.697 52.557 5.124 1.00 0.00 C ATOM 277 C VAL A 18 51.874 51.745 4.064 1.00 0.00 C ATOM 278 O VAL A 18 52.355 51.384 2.985 1.00 0.00 O ATOM 279 CB VAL A 18 53.495 53.755 4.502 1.00 0.00 C ATOM 280 CG1 VAL A 18 53.836 54.856 5.528 1.00 0.00 C ATOM 281 CG2 VAL A 18 54.765 53.400 3.695 1.00 0.00 C ATOM 0 H VAL A 18 54.499 51.681 5.863 1.00 0.00 H new ATOM 0 HA VAL A 18 51.991 53.057 5.787 1.00 0.00 H new ATOM 0 HB VAL A 18 52.776 54.132 3.775 1.00 0.00 H new ATOM 0 HG11 VAL A 18 54.388 55.655 5.034 1.00 0.00 H new ATOM 0 HG12 VAL A 18 52.915 55.258 5.950 1.00 0.00 H new ATOM 0 HG13 VAL A 18 54.446 54.433 6.326 1.00 0.00 H new ATOM 0 HG21 VAL A 18 55.224 54.314 3.319 1.00 0.00 H new ATOM 0 HG22 VAL A 18 55.472 52.878 4.340 1.00 0.00 H new ATOM 0 HG23 VAL A 18 54.496 52.758 2.857 1.00 0.00 H new ATOM 291 N PHE A 19 50.616 51.441 4.424 1.00 0.00 N ATOM 292 CA PHE A 19 49.731 50.562 3.628 1.00 0.00 C ATOM 293 C PHE A 19 48.985 51.409 2.553 1.00 0.00 C ATOM 294 O PHE A 19 47.903 51.954 2.796 1.00 0.00 O ATOM 295 CB PHE A 19 48.810 49.826 4.645 1.00 0.00 C ATOM 296 CG PHE A 19 47.990 48.670 4.051 1.00 0.00 C ATOM 297 CD1 PHE A 19 48.512 47.371 4.025 1.00 0.00 C ATOM 298 CD2 PHE A 19 46.712 48.906 3.532 1.00 0.00 C ATOM 299 CE1 PHE A 19 47.762 46.324 3.492 1.00 0.00 C ATOM 300 CE2 PHE A 19 45.969 47.861 2.990 1.00 0.00 C ATOM 301 CZ PHE A 19 46.495 46.572 2.971 1.00 0.00 C ATOM 0 H PHE A 19 50.180 51.796 5.275 1.00 0.00 H new ATOM 0 HA PHE A 19 50.269 49.805 3.057 1.00 0.00 H new ATOM 0 HB2 PHE A 19 49.426 49.437 5.456 1.00 0.00 H new ATOM 0 HB3 PHE A 19 48.125 50.551 5.084 1.00 0.00 H new ATOM 0 HD1 PHE A 19 49.499 47.180 4.419 1.00 0.00 H new ATOM 0 HD2 PHE A 19 46.300 49.904 3.552 1.00 0.00 H new ATOM 0 HE1 PHE A 19 48.163 45.321 3.483 1.00 0.00 H new ATOM 0 HE2 PHE A 19 44.986 48.050 2.585 1.00 0.00 H new ATOM 0 HZ PHE A 19 45.918 45.762 2.551 1.00 0.00 H new ATOM 311 N PHE A 20 49.584 51.509 1.357 1.00 0.00 N ATOM 312 CA PHE A 20 48.957 52.202 0.203 1.00 0.00 C ATOM 313 C PHE A 20 48.185 51.145 -0.633 1.00 0.00 C ATOM 314 O PHE A 20 48.792 50.313 -1.317 1.00 0.00 O ATOM 315 CB PHE A 20 50.020 52.937 -0.661 1.00 0.00 C ATOM 316 CG PHE A 20 50.697 54.158 -0.016 1.00 0.00 C ATOM 317 CD1 PHE A 20 50.090 55.419 -0.069 1.00 0.00 C ATOM 318 CD2 PHE A 20 51.947 54.023 0.595 1.00 0.00 C ATOM 319 CE1 PHE A 20 50.725 56.527 0.490 1.00 0.00 C ATOM 320 CE2 PHE A 20 52.585 55.135 1.139 1.00 0.00 C ATOM 321 CZ PHE A 20 51.971 56.383 1.096 1.00 0.00 C ATOM 0 H PHE A 20 50.505 51.120 1.155 1.00 0.00 H new ATOM 0 HA PHE A 20 48.267 52.966 0.562 1.00 0.00 H new ATOM 0 HB2 PHE A 20 50.795 52.220 -0.933 1.00 0.00 H new ATOM 0 HB3 PHE A 20 49.545 53.259 -1.587 1.00 0.00 H new ATOM 0 HD1 PHE A 20 49.127 55.533 -0.544 1.00 0.00 H new ATOM 0 HD2 PHE A 20 52.420 53.053 0.645 1.00 0.00 H new ATOM 0 HE1 PHE A 20 50.251 57.497 0.453 1.00 0.00 H new ATOM 0 HE2 PHE A 20 53.558 55.029 1.595 1.00 0.00 H new ATOM 0 HZ PHE A 20 52.461 57.241 1.533 1.00 0.00 H new ATOM 331 N ALA A 21 46.842 51.188 -0.599 1.00 0.00 N ATOM 332 CA ALA A 21 46.002 50.324 -1.471 1.00 0.00 C ATOM 333 C ALA A 21 45.822 50.907 -2.918 1.00 0.00 C ATOM 334 O ALA A 21 44.727 51.287 -3.343 1.00 0.00 O ATOM 335 CB ALA A 21 44.702 50.078 -0.681 1.00 0.00 C ATOM 0 H ALA A 21 46.310 51.805 0.016 1.00 0.00 H new ATOM 0 HA ALA A 21 46.477 49.367 -1.685 1.00 0.00 H new ATOM 0 HB1 ALA A 21 44.034 49.446 -1.267 1.00 0.00 H new ATOM 0 HB2 ALA A 21 44.937 49.583 0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 21 44.214 51.031 -0.478 1.00 0.00 H new ATOM 341 N GLU A 22 46.940 50.947 -3.664 1.00 0.00 N ATOM 342 CA GLU A 22 47.016 51.456 -5.060 1.00 0.00 C ATOM 343 C GLU A 22 48.266 50.841 -5.774 1.00 0.00 C ATOM 344 O GLU A 22 49.319 50.616 -5.161 1.00 0.00 O ATOM 345 CB GLU A 22 46.963 53.014 -5.159 1.00 0.00 C ATOM 346 CG GLU A 22 48.067 53.854 -4.459 1.00 0.00 C ATOM 347 CD GLU A 22 47.913 55.357 -4.656 1.00 0.00 C ATOM 348 OE1 GLU A 22 48.437 55.888 -5.658 1.00 0.00 O ATOM 349 OE2 GLU A 22 47.279 56.013 -3.802 1.00 0.00 O ATOM 0 H GLU A 22 47.840 50.621 -3.312 1.00 0.00 H new ATOM 0 HA GLU A 22 46.120 51.126 -5.586 1.00 0.00 H new ATOM 0 HB2 GLU A 22 46.972 53.276 -6.217 1.00 0.00 H new ATOM 0 HB3 GLU A 22 46.002 53.336 -4.759 1.00 0.00 H new ATOM 0 HG2 GLU A 22 48.056 53.634 -3.392 1.00 0.00 H new ATOM 0 HG3 GLU A 22 49.041 53.545 -4.838 1.00 0.00 H new ATOM 356 N ASP A 23 48.158 50.585 -7.092 1.00 0.00 N ATOM 357 CA ASP A 23 49.279 50.027 -7.900 1.00 0.00 C ATOM 358 C ASP A 23 50.343 51.133 -8.210 1.00 0.00 C ATOM 359 O ASP A 23 50.149 52.002 -9.067 1.00 0.00 O ATOM 360 CB ASP A 23 48.731 49.363 -9.192 1.00 0.00 C ATOM 361 CG ASP A 23 47.980 48.046 -8.991 1.00 0.00 C ATOM 362 OD1 ASP A 23 48.631 47.026 -8.678 1.00 0.00 O ATOM 363 OD2 ASP A 23 46.741 48.029 -9.149 1.00 0.00 O ATOM 0 H ASP A 23 47.307 50.754 -7.628 1.00 0.00 H new ATOM 0 HA ASP A 23 49.783 49.253 -7.322 1.00 0.00 H new ATOM 0 HB2 ASP A 23 48.064 50.069 -9.687 1.00 0.00 H new ATOM 0 HB3 ASP A 23 49.566 49.185 -9.870 1.00 0.00 H new ATOM 368 N VAL A 24 51.470 51.101 -7.475 1.00 0.00 N ATOM 369 CA VAL A 24 52.544 52.129 -7.582 1.00 0.00 C ATOM 370 C VAL A 24 53.545 51.777 -8.736 1.00 0.00 C ATOM 371 O VAL A 24 54.113 50.681 -8.790 1.00 0.00 O ATOM 372 CB VAL A 24 53.186 52.384 -6.173 1.00 0.00 C ATOM 373 CG1 VAL A 24 54.046 51.234 -5.598 1.00 0.00 C ATOM 374 CG2 VAL A 24 54.011 53.690 -6.118 1.00 0.00 C ATOM 0 H VAL A 24 51.669 50.370 -6.792 1.00 0.00 H new ATOM 0 HA VAL A 24 52.126 53.090 -7.881 1.00 0.00 H new ATOM 0 HB VAL A 24 52.304 52.463 -5.537 1.00 0.00 H new ATOM 0 HG11 VAL A 24 54.436 51.524 -4.623 1.00 0.00 H new ATOM 0 HG12 VAL A 24 53.433 50.339 -5.492 1.00 0.00 H new ATOM 0 HG13 VAL A 24 54.876 51.027 -6.274 1.00 0.00 H new ATOM 0 HG21 VAL A 24 54.431 53.814 -5.120 1.00 0.00 H new ATOM 0 HG22 VAL A 24 54.819 53.641 -6.848 1.00 0.00 H new ATOM 0 HG23 VAL A 24 53.366 54.538 -6.348 1.00 0.00 H new ATOM 384 N GLY A 25 53.743 52.721 -9.667 1.00 0.00 N ATOM 385 CA GLY A 25 54.559 52.480 -10.880 1.00 0.00 C ATOM 386 C GLY A 25 54.582 53.716 -11.794 1.00 0.00 C ATOM 387 O GLY A 25 53.559 54.080 -12.380 1.00 0.00 O ATOM 0 H GLY A 25 53.352 53.661 -9.609 1.00 0.00 H new ATOM 0 HA2 GLY A 25 55.577 52.221 -10.590 1.00 0.00 H new ATOM 0 HA3 GLY A 25 54.157 51.628 -11.428 1.00 0.00 H new ATOM 391 N SER A 26 55.748 54.363 -11.912 1.00 0.00 N ATOM 392 CA SER A 26 55.915 55.574 -12.757 1.00 0.00 C ATOM 393 C SER A 26 56.141 55.243 -14.265 1.00 0.00 C ATOM 394 O SER A 26 56.979 54.409 -14.630 1.00 0.00 O ATOM 395 CB SER A 26 57.069 56.426 -12.177 1.00 0.00 C ATOM 396 OG SER A 26 58.332 55.755 -12.240 1.00 0.00 O ATOM 0 H SER A 26 56.601 54.073 -11.433 1.00 0.00 H new ATOM 0 HA SER A 26 54.986 56.143 -12.730 1.00 0.00 H new ATOM 0 HB2 SER A 26 57.133 57.366 -12.725 1.00 0.00 H new ATOM 0 HB3 SER A 26 56.846 56.676 -11.140 1.00 0.00 H new ATOM 0 HG SER A 26 59.029 56.333 -11.864 1.00 0.00 H new ATOM 402 N ASN A 27 55.408 55.939 -15.152 1.00 0.00 N ATOM 403 CA ASN A 27 55.573 55.790 -16.623 1.00 0.00 C ATOM 404 C ASN A 27 56.790 56.625 -17.152 1.00 0.00 C ATOM 405 O ASN A 27 56.665 57.802 -17.497 1.00 0.00 O ATOM 406 CB ASN A 27 54.205 56.025 -17.332 1.00 0.00 C ATOM 407 CG ASN A 27 53.578 57.428 -17.306 1.00 0.00 C ATOM 408 OD1 ASN A 27 53.697 58.209 -18.242 1.00 0.00 O ATOM 409 ND2 ASN A 27 52.863 57.786 -16.266 1.00 0.00 N ATOM 0 H ASN A 27 54.692 56.614 -14.882 1.00 0.00 H new ATOM 0 HA ASN A 27 55.850 54.767 -16.879 1.00 0.00 H new ATOM 0 HB2 ASN A 27 54.323 55.738 -18.377 1.00 0.00 H new ATOM 0 HB3 ASN A 27 53.485 55.336 -16.892 1.00 0.00 H new ATOM 0 HD21 ASN A 27 52.416 58.703 -16.245 1.00 0.00 H new ATOM 0 HD22 ASN A 27 52.754 57.148 -15.478 1.00 0.00 H new ATOM 416 N LYS A 28 57.985 56.004 -17.183 1.00 0.00 N ATOM 417 CA LYS A 28 59.236 56.674 -17.658 1.00 0.00 C ATOM 418 C LYS A 28 59.384 56.677 -19.217 1.00 0.00 C ATOM 419 O LYS A 28 59.627 57.741 -19.794 1.00 0.00 O ATOM 420 CB LYS A 28 60.485 56.082 -16.930 1.00 0.00 C ATOM 421 CG LYS A 28 60.627 56.466 -15.431 1.00 0.00 C ATOM 422 CD LYS A 28 61.790 55.771 -14.677 1.00 0.00 C ATOM 423 CE LYS A 28 63.183 56.404 -14.864 1.00 0.00 C ATOM 424 NZ LYS A 28 64.184 55.654 -14.048 1.00 0.00 N ATOM 0 H LYS A 28 58.122 55.038 -16.887 1.00 0.00 H new ATOM 0 HA LYS A 28 59.162 57.727 -17.387 1.00 0.00 H new ATOM 0 HB2 LYS A 28 60.448 54.995 -17.007 1.00 0.00 H new ATOM 0 HB3 LYS A 28 61.381 56.409 -17.458 1.00 0.00 H new ATOM 0 HG2 LYS A 28 60.764 57.545 -15.361 1.00 0.00 H new ATOM 0 HG3 LYS A 28 59.693 56.229 -14.922 1.00 0.00 H new ATOM 0 HD2 LYS A 28 61.555 55.763 -13.613 1.00 0.00 H new ATOM 0 HD3 LYS A 28 61.838 54.731 -15.000 1.00 0.00 H new ATOM 0 HE2 LYS A 28 63.466 56.382 -15.916 1.00 0.00 H new ATOM 0 HE3 LYS A 28 63.162 57.451 -14.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 65.124 56.081 -14.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 63.916 55.697 -13.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 64.210 54.661 -14.357 1.00 0.00 H new ATOM 438 N GLY A 29 59.267 55.520 -19.902 1.00 0.00 N ATOM 439 CA GLY A 29 59.393 55.450 -21.384 1.00 0.00 C ATOM 440 C GLY A 29 60.839 55.254 -21.871 1.00 0.00 C ATOM 441 O GLY A 29 61.279 54.124 -22.090 1.00 0.00 O ATOM 0 H GLY A 29 59.086 54.620 -19.459 1.00 0.00 H new ATOM 0 HA2 GLY A 29 58.779 54.629 -21.754 1.00 0.00 H new ATOM 0 HA3 GLY A 29 58.994 56.367 -21.818 1.00 0.00 H new ATOM 445 N ALA A 30 61.565 56.368 -22.027 1.00 0.00 N ATOM 446 CA ALA A 30 62.999 56.346 -22.403 1.00 0.00 C ATOM 447 C ALA A 30 63.952 56.103 -21.186 1.00 0.00 C ATOM 448 O ALA A 30 63.822 56.738 -20.133 1.00 0.00 O ATOM 449 CB ALA A 30 63.288 57.697 -23.084 1.00 0.00 C ATOM 0 H ALA A 30 61.186 57.306 -21.899 1.00 0.00 H new ATOM 0 HA ALA A 30 63.193 55.508 -23.073 1.00 0.00 H new ATOM 0 HB1 ALA A 30 64.335 57.737 -23.384 1.00 0.00 H new ATOM 0 HB2 ALA A 30 62.654 57.803 -23.965 1.00 0.00 H new ATOM 0 HB3 ALA A 30 63.079 58.508 -22.386 1.00 0.00 H new ATOM 455 N ILE A 31 64.926 55.191 -21.351 1.00 0.00 N ATOM 456 CA ILE A 31 65.970 54.899 -20.318 1.00 0.00 C ATOM 457 C ILE A 31 67.410 55.030 -20.932 1.00 0.00 C ATOM 458 O ILE A 31 67.649 54.681 -22.094 1.00 0.00 O ATOM 459 CB ILE A 31 65.645 53.549 -19.575 1.00 0.00 C ATOM 460 CG1 ILE A 31 66.461 53.383 -18.258 1.00 0.00 C ATOM 461 CG2 ILE A 31 65.761 52.277 -20.457 1.00 0.00 C ATOM 462 CD1 ILE A 31 65.788 52.528 -17.168 1.00 0.00 C ATOM 0 H ILE A 31 65.023 54.630 -22.197 1.00 0.00 H new ATOM 0 HA ILE A 31 65.953 55.650 -19.528 1.00 0.00 H new ATOM 0 HB ILE A 31 64.589 53.639 -19.319 1.00 0.00 H new ATOM 0 HG12 ILE A 31 67.425 52.937 -18.502 1.00 0.00 H new ATOM 0 HG13 ILE A 31 66.662 54.373 -17.848 1.00 0.00 H new ATOM 0 HG21 ILE A 31 65.519 51.397 -19.860 1.00 0.00 H new ATOM 0 HG22 ILE A 31 65.066 52.350 -21.294 1.00 0.00 H new ATOM 0 HG23 ILE A 31 66.779 52.189 -20.837 1.00 0.00 H new ATOM 0 HD11 ILE A 31 66.437 52.475 -16.294 1.00 0.00 H new ATOM 0 HD12 ILE A 31 64.837 52.980 -16.887 1.00 0.00 H new ATOM 0 HD13 ILE A 31 65.613 51.523 -17.551 1.00 0.00 H new ATOM 474 N ILE A 32 68.375 55.552 -20.147 1.00 0.00 N ATOM 475 CA ILE A 32 69.791 55.741 -20.600 1.00 0.00 C ATOM 476 C ILE A 32 70.606 54.397 -20.611 1.00 0.00 C ATOM 477 O ILE A 32 70.490 53.552 -19.717 1.00 0.00 O ATOM 478 CB ILE A 32 70.470 56.921 -19.803 1.00 0.00 C ATOM 479 CG1 ILE A 32 71.824 57.426 -20.391 1.00 0.00 C ATOM 480 CG2 ILE A 32 70.683 56.639 -18.293 1.00 0.00 C ATOM 481 CD1 ILE A 32 71.737 58.176 -21.733 1.00 0.00 C ATOM 0 H ILE A 32 68.209 55.856 -19.188 1.00 0.00 H new ATOM 0 HA ILE A 32 69.786 56.046 -21.646 1.00 0.00 H new ATOM 0 HB ILE A 32 69.724 57.707 -19.922 1.00 0.00 H new ATOM 0 HG12 ILE A 32 72.293 58.084 -19.659 1.00 0.00 H new ATOM 0 HG13 ILE A 32 72.485 56.569 -20.518 1.00 0.00 H new ATOM 0 HG21 ILE A 32 71.155 57.503 -17.825 1.00 0.00 H new ATOM 0 HG22 ILE A 32 69.720 56.450 -17.819 1.00 0.00 H new ATOM 0 HG23 ILE A 32 71.324 55.766 -18.173 1.00 0.00 H new ATOM 0 HD11 ILE A 32 72.736 58.480 -22.045 1.00 0.00 H new ATOM 0 HD12 ILE A 32 71.304 57.521 -22.489 1.00 0.00 H new ATOM 0 HD13 ILE A 32 71.109 59.059 -21.616 1.00 0.00 H new ATOM 493 N GLY A 33 71.439 54.227 -21.648 1.00 0.00 N ATOM 494 CA GLY A 33 72.269 53.011 -21.829 1.00 0.00 C ATOM 495 C GLY A 33 72.991 53.024 -23.188 1.00 0.00 C ATOM 496 O GLY A 33 72.534 52.392 -24.141 1.00 0.00 O ATOM 0 H GLY A 33 71.561 54.921 -22.386 1.00 0.00 H new ATOM 0 HA2 GLY A 33 73.003 52.946 -21.026 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.639 52.124 -21.758 1.00 0.00 H new ATOM 500 N LEU A 34 74.116 53.752 -23.272 1.00 0.00 N ATOM 501 CA LEU A 34 74.926 53.850 -24.518 1.00 0.00 C ATOM 502 C LEU A 34 75.993 52.707 -24.541 1.00 0.00 C ATOM 503 O LEU A 34 76.923 52.693 -23.728 1.00 0.00 O ATOM 504 CB LEU A 34 75.543 55.280 -24.567 1.00 0.00 C ATOM 505 CG LEU A 34 76.240 55.708 -25.891 1.00 0.00 C ATOM 506 CD1 LEU A 34 75.242 56.056 -27.012 1.00 0.00 C ATOM 507 CD2 LEU A 34 77.146 56.930 -25.647 1.00 0.00 C ATOM 0 H LEU A 34 74.495 54.288 -22.492 1.00 0.00 H new ATOM 0 HA LEU A 34 74.320 53.713 -25.414 1.00 0.00 H new ATOM 0 HB2 LEU A 34 74.750 55.998 -24.355 1.00 0.00 H new ATOM 0 HB3 LEU A 34 76.271 55.362 -23.760 1.00 0.00 H new ATOM 0 HG LEU A 34 76.826 54.849 -26.216 1.00 0.00 H new ATOM 0 HD11 LEU A 34 75.789 56.347 -27.909 1.00 0.00 H new ATOM 0 HD12 LEU A 34 74.623 55.186 -27.231 1.00 0.00 H new ATOM 0 HD13 LEU A 34 74.607 56.882 -26.691 1.00 0.00 H new ATOM 0 HD21 LEU A 34 77.627 57.219 -26.581 1.00 0.00 H new ATOM 0 HD22 LEU A 34 76.545 57.760 -25.277 1.00 0.00 H new ATOM 0 HD23 LEU A 34 77.908 56.677 -24.910 1.00 0.00 H new ATOM 519 N MET A 35 75.844 51.748 -25.469 1.00 0.00 N ATOM 520 CA MET A 35 76.816 50.634 -25.652 1.00 0.00 C ATOM 521 C MET A 35 77.143 50.496 -27.172 1.00 0.00 C ATOM 522 O MET A 35 76.366 49.941 -27.954 1.00 0.00 O ATOM 523 CB MET A 35 76.358 49.329 -24.932 1.00 0.00 C ATOM 524 CG MET A 35 75.043 48.648 -25.373 1.00 0.00 C ATOM 525 SD MET A 35 74.774 47.136 -24.419 1.00 0.00 S ATOM 526 CE MET A 35 73.864 47.759 -22.991 1.00 0.00 C ATOM 0 H MET A 35 75.055 51.714 -26.115 1.00 0.00 H new ATOM 0 HA MET A 35 77.759 50.861 -25.154 1.00 0.00 H new ATOM 0 HB2 MET A 35 77.159 48.597 -25.039 1.00 0.00 H new ATOM 0 HB3 MET A 35 76.271 49.554 -23.869 1.00 0.00 H new ATOM 0 HG2 MET A 35 74.205 49.331 -25.230 1.00 0.00 H new ATOM 0 HG3 MET A 35 75.085 48.413 -26.437 1.00 0.00 H new ATOM 0 HE1 MET A 35 73.632 46.933 -22.319 1.00 0.00 H new ATOM 0 HE2 MET A 35 74.472 48.495 -22.465 1.00 0.00 H new ATOM 0 HE3 MET A 35 72.937 48.226 -23.325 1.00 0.00 H new ATOM 536 N VAL A 36 78.295 51.047 -27.593 1.00 0.00 N ATOM 537 CA VAL A 36 78.759 50.993 -29.010 1.00 0.00 C ATOM 538 C VAL A 36 80.263 50.565 -28.997 1.00 0.00 C ATOM 539 O VAL A 36 81.162 51.387 -28.801 1.00 0.00 O ATOM 540 CB VAL A 36 78.380 52.310 -29.780 1.00 0.00 C ATOM 541 CG1 VAL A 36 79.080 53.614 -29.330 1.00 0.00 C ATOM 542 CG2 VAL A 36 78.546 52.171 -31.308 1.00 0.00 C ATOM 0 H VAL A 36 78.935 51.542 -26.972 1.00 0.00 H new ATOM 0 HA VAL A 36 78.242 50.236 -29.600 1.00 0.00 H new ATOM 0 HB VAL A 36 77.331 52.421 -29.506 1.00 0.00 H new ATOM 0 HG11 VAL A 36 78.729 54.445 -29.942 1.00 0.00 H new ATOM 0 HG12 VAL A 36 78.846 53.810 -28.283 1.00 0.00 H new ATOM 0 HG13 VAL A 36 80.158 53.507 -29.447 1.00 0.00 H new ATOM 0 HG21 VAL A 36 78.271 53.109 -31.791 1.00 0.00 H new ATOM 0 HG22 VAL A 36 79.584 51.934 -31.541 1.00 0.00 H new ATOM 0 HG23 VAL A 36 77.900 51.372 -31.673 1.00 0.00 H new ATOM 552 N GLY A 37 80.524 49.252 -29.146 1.00 0.00 N ATOM 553 CA GLY A 37 81.907 48.703 -29.127 1.00 0.00 C ATOM 554 C GLY A 37 82.531 48.590 -30.531 1.00 0.00 C ATOM 555 O GLY A 37 83.189 49.525 -30.989 1.00 0.00 O ATOM 0 H GLY A 37 79.800 48.546 -29.281 1.00 0.00 H new ATOM 0 HA2 GLY A 37 82.536 49.341 -28.506 1.00 0.00 H new ATOM 0 HA3 GLY A 37 81.894 47.718 -28.661 1.00 0.00 H new ATOM 559 N GLY A 38 82.320 47.445 -31.198 1.00 0.00 N ATOM 560 CA GLY A 38 82.764 47.246 -32.605 1.00 0.00 C ATOM 561 C GLY A 38 81.615 47.364 -33.624 1.00 0.00 C ATOM 562 O GLY A 38 81.313 48.464 -34.090 1.00 0.00 O ATOM 0 H GLY A 38 81.846 46.637 -30.794 1.00 0.00 H new ATOM 0 HA2 GLY A 38 83.531 47.982 -32.845 1.00 0.00 H new ATOM 0 HA3 GLY A 38 83.225 46.263 -32.699 1.00 0.00 H new ATOM 566 N VAL A 39 80.975 46.232 -33.961 1.00 0.00 N ATOM 567 CA VAL A 39 79.746 46.222 -34.815 1.00 0.00 C ATOM 568 C VAL A 39 78.474 46.274 -33.902 1.00 0.00 C ATOM 569 O VAL A 39 78.232 45.353 -33.114 1.00 0.00 O ATOM 570 CB VAL A 39 79.720 45.047 -35.860 1.00 0.00 C ATOM 571 CG1 VAL A 39 80.775 45.209 -36.978 1.00 0.00 C ATOM 572 CG2 VAL A 39 79.822 43.607 -35.299 1.00 0.00 C ATOM 0 H VAL A 39 81.278 45.305 -33.662 1.00 0.00 H new ATOM 0 HA VAL A 39 79.755 47.119 -35.435 1.00 0.00 H new ATOM 0 HB VAL A 39 78.711 45.150 -36.260 1.00 0.00 H new ATOM 0 HG11 VAL A 39 80.707 44.367 -37.667 1.00 0.00 H new ATOM 0 HG12 VAL A 39 80.592 46.137 -37.519 1.00 0.00 H new ATOM 0 HG13 VAL A 39 81.771 45.237 -36.537 1.00 0.00 H new ATOM 0 HG21 VAL A 39 79.793 42.893 -36.122 1.00 0.00 H new ATOM 0 HG22 VAL A 39 80.759 43.494 -34.754 1.00 0.00 H new ATOM 0 HG23 VAL A 39 78.986 43.419 -34.625 1.00 0.00 H new ATOM 582 N VAL A 40 77.689 47.365 -33.990 1.00 0.00 N ATOM 583 CA VAL A 40 76.414 47.522 -33.228 1.00 0.00 C ATOM 584 C VAL A 40 75.213 47.040 -34.094 1.00 0.00 C ATOM 585 O VAL A 40 74.812 47.725 -35.065 1.00 0.00 O ATOM 586 CB VAL A 40 76.328 48.965 -32.611 1.00 0.00 C ATOM 587 CG1 VAL A 40 76.114 50.129 -33.611 1.00 0.00 C ATOM 588 CG2 VAL A 40 75.267 49.081 -31.494 1.00 0.00 C ATOM 589 OXT VAL A 40 74.676 45.945 -33.804 1.00 0.00 O ATOM 0 H VAL A 40 77.910 48.163 -34.585 1.00 0.00 H new ATOM 0 HA VAL A 40 76.378 46.870 -32.355 1.00 0.00 H new ATOM 0 HB VAL A 40 77.331 49.084 -32.201 1.00 0.00 H new ATOM 0 HG11 VAL A 40 76.071 51.073 -33.067 1.00 0.00 H new ATOM 0 HG12 VAL A 40 76.941 50.156 -34.320 1.00 0.00 H new ATOM 0 HG13 VAL A 40 75.179 49.978 -34.150 1.00 0.00 H new ATOM 0 HG21 VAL A 40 75.255 50.100 -31.108 1.00 0.00 H new ATOM 0 HG22 VAL A 40 74.285 48.835 -31.898 1.00 0.00 H new ATOM 0 HG23 VAL A 40 75.511 48.390 -30.687 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 50.562 41.132 6.809 1.00 0.00 C HETATM 601 CG9 23Y A 101 51.312 41.385 7.973 1.00 0.00 C HETATM 602 CG8 23Y A 101 51.843 40.324 8.701 1.00 0.00 C HETATM 603 OG2 23Y A 101 49.977 42.068 5.996 1.00 0.00 O HETATM 604 CG3 23Y A 101 49.493 41.359 4.818 1.00 0.00 C HETATM 605 CG5 23Y A 101 50.325 39.785 6.396 1.00 0.00 C HETATM 606 CG6 23Y A 101 50.830 38.685 7.181 1.00 0.00 C HETATM 607 CG7 23Y A 101 51.590 39.003 8.319 1.00 0.00 C HETATM 608 CG4 23Y A 101 49.431 39.830 5.155 1.00 0.00 C HETATM 609 CB1 23Y A 101 47.184 42.437 5.127 1.00 0.00 C HETATM 610 CB2 23Y A 101 45.999 42.962 4.617 1.00 0.00 C HETATM 611 CB3 23Y A 101 45.783 42.978 3.242 1.00 0.00 C HETATM 612 OB3 23Y A 101 44.624 43.500 2.735 1.00 0.00 O HETATM 613 CB4 23Y A 101 46.753 42.485 2.375 1.00 0.00 C HETATM 614 CB5 23Y A 101 47.942 41.967 2.884 1.00 0.00 C HETATM 615 CB6 23Y A 101 48.170 41.940 4.266 1.00 0.00 C HETATM 616 CC1 23Y A 101 51.080 38.733 3.479 1.00 0.00 C HETATM 617 CC2 23Y A 101 51.336 37.894 2.397 1.00 0.00 C HETATM 618 OC2 23Y A 101 52.617 37.709 1.952 1.00 0.00 O HETATM 619 CC3 23Y A 101 50.287 37.241 1.759 1.00 0.00 C HETATM 620 CC4 23Y A 101 48.980 37.427 2.196 1.00 0.00 C HETATM 621 OC4 23Y A 101 47.945 36.796 1.560 1.00 0.00 O HETATM 622 CC5 23Y A 101 48.720 38.263 3.277 1.00 0.00 C HETATM 623 CC6 23Y A 101 49.767 38.917 3.940 1.00 0.00 C HETATM 624 CD1 23Y A 101 50.517 37.229 6.794 1.00 0.00 C HETATM 625 CD2 23Y A 101 50.906 36.090 7.403 1.00 0.00 C HETATM 626 CE1 23Y A 101 49.577 32.964 5.575 1.00 0.00 C HETATM 627 CE2 23Y A 101 50.086 31.954 6.386 1.00 0.00 C HETATM 628 OE2 23Y A 101 49.837 30.645 6.076 1.00 0.00 O HETATM 629 CE3 23Y A 101 50.848 32.277 7.505 1.00 0.00 C HETATM 630 CE4 23Y A 101 51.100 33.610 7.816 1.00 0.00 C HETATM 631 CE5 23Y A 101 50.595 34.641 7.008 1.00 0.00 C HETATM 632 CE6 23Y A 101 49.834 34.298 5.879 1.00 0.00 C HETATM 633 CF5 23Y A 101 56.051 39.426 9.389 1.00 0.00 C HETATM 634 OF 23Y A 101 54.592 39.462 9.411 1.00 0.00 O HETATM 635 CF1 23Y A 101 53.973 40.712 9.855 1.00 0.00 C HETATM 636 OF1 23Y A 101 52.525 40.572 9.886 1.00 0.00 O HETATM 637 CF2 23Y A 101 54.471 41.064 11.288 1.00 0.00 C HETATM 638 OF2 23Y A 101 54.020 42.359 11.687 1.00 0.00 O HETATM 639 CF3 23Y A 101 56.016 41.016 11.388 1.00 0.00 C HETATM 640 OF3 23Y A 101 56.390 41.144 12.756 1.00 0.00 O HETATM 641 CF4 23Y A 101 56.607 39.703 10.816 1.00 0.00 C HETATM 642 OF4 23Y A 101 58.030 39.797 10.781 1.00 0.00 O HETATM 643 CF6 23Y A 101 56.488 38.068 8.809 1.00 0.00 C HETATM 644 OF6 23Y A 101 55.891 36.989 9.523 1.00 0.00 O HETATM 0 HOF4 23Y A 101 58.369 39.973 11.684 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 57.359 41.274 12.819 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 54.345 42.555 12.591 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 50.264 30.065 6.740 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 47.562 36.117 2.153 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 52.613 37.092 1.191 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 44.636 43.434 1.757 1.00 0.00 H new HETATM 0 HF62 23Y A 101 56.208 38.011 7.757 1.00 0.00 H new HETATM 0 HF61 23Y A 101 57.574 37.982 8.855 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 51.477 42.410 8.304 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 51.996 38.193 8.924 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 48.449 39.409 5.371 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 50.190 41.500 3.992 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 55.048 37.288 9.923 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 56.463 40.207 8.750 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 56.315 38.874 11.461 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 56.415 41.837 10.793 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 54.052 40.311 11.956 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 54.249 41.503 9.158 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 49.441 35.084 5.234 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 51.695 33.856 8.695 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 51.248 31.485 8.138 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 48.977 32.710 4.701 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 51.523 36.216 8.293 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 49.897 37.101 5.907 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 47.693 38.411 3.611 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 50.490 36.582 0.915 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 51.904 39.250 3.971 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 48.700 41.580 2.203 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 46.583 42.504 1.299 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 45.242 43.360 5.293 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 47.345 42.413 6.205 1.00 0.00 H new HETATM 677 CG1 23Y A 102 59.089 46.051 -21.655 1.00 0.00 C HETATM 678 CG9 23Y A 102 59.539 44.802 -21.184 1.00 0.00 C HETATM 679 CG8 23Y A 102 60.015 44.684 -19.874 1.00 0.00 C HETATM 680 OG2 23Y A 102 58.592 46.323 -22.902 1.00 0.00 O HETATM 681 CG3 23Y A 102 58.060 47.679 -22.858 1.00 0.00 C HETATM 682 CG5 23Y A 102 59.140 47.192 -20.798 1.00 0.00 C HETATM 683 CG6 23Y A 102 59.673 47.076 -19.465 1.00 0.00 C HETATM 684 CG7 23Y A 102 60.079 45.802 -19.046 1.00 0.00 C HETATM 685 CG4 23Y A 102 58.648 48.399 -21.597 1.00 0.00 C HETATM 686 CB1 23Y A 102 57.292 49.352 -24.625 1.00 0.00 C HETATM 687 CB2 23Y A 102 57.469 50.057 -25.814 1.00 0.00 C HETATM 688 CB3 23Y A 102 58.622 49.869 -26.569 1.00 0.00 C HETATM 689 OB3 23Y A 102 58.786 50.562 -27.738 1.00 0.00 O HETATM 690 CB4 23Y A 102 59.603 48.980 -26.138 1.00 0.00 C HETATM 691 CB5 23Y A 102 59.430 48.276 -24.948 1.00 0.00 C HETATM 692 CB6 23Y A 102 58.270 48.452 -24.182 1.00 0.00 C HETATM 693 CC1 23Y A 102 57.856 50.770 -21.101 1.00 0.00 C HETATM 694 CC2 23Y A 102 56.993 51.690 -20.511 1.00 0.00 C HETATM 695 OC2 23Y A 102 57.196 53.030 -20.688 1.00 0.00 O HETATM 696 CC3 23Y A 102 55.920 51.247 -19.745 1.00 0.00 C HETATM 697 CC4 23Y A 102 55.708 49.884 -19.565 1.00 0.00 C HETATM 698 OC4 23Y A 102 54.657 49.447 -18.806 1.00 0.00 O HETATM 699 CC5 23Y A 102 56.565 48.961 -20.156 1.00 0.00 C HETATM 700 CC6 23Y A 102 57.655 49.394 -20.927 1.00 0.00 C HETATM 701 CD1 23Y A 102 59.806 48.304 -18.549 1.00 0.00 C HETATM 702 CD2 23Y A 102 60.249 48.357 -17.276 1.00 0.00 C HETATM 703 CE1 23Y A 102 60.101 51.940 -15.866 1.00 0.00 C HETATM 704 CE2 23Y A 102 60.629 51.738 -14.594 1.00 0.00 C HETATM 705 OE2 23Y A 102 60.752 52.789 -13.728 1.00 0.00 O HETATM 706 CE3 23Y A 102 61.023 50.466 -14.196 1.00 0.00 C HETATM 707 CE4 23Y A 102 60.893 49.390 -15.070 1.00 0.00 C HETATM 708 CE5 23Y A 102 60.370 49.577 -16.359 1.00 0.00 C HETATM 709 CE6 23Y A 102 59.975 50.868 -16.746 1.00 0.00 C HETATM 710 CF5 23Y A 102 58.136 41.309 -19.262 1.00 0.00 C HETATM 711 OF 23Y A 102 59.116 41.734 -20.269 1.00 0.00 O HETATM 712 CF1 23Y A 102 60.452 42.190 -19.866 1.00 0.00 C HETATM 713 OF1 23Y A 102 60.427 43.505 -19.261 1.00 0.00 O HETATM 714 CF2 23Y A 102 61.105 41.210 -18.859 1.00 0.00 C HETATM 715 OF2 23Y A 102 61.422 39.997 -19.535 1.00 0.00 O HETATM 716 CF3 23Y A 102 60.163 40.879 -17.674 1.00 0.00 C HETATM 717 OF3 23Y A 102 60.016 42.016 -16.827 1.00 0.00 O HETATM 718 CF4 23Y A 102 58.765 40.411 -18.151 1.00 0.00 C HETATM 719 OF4 23Y A 102 58.902 39.084 -18.661 1.00 0.00 O HETATM 720 CF6 23Y A 102 57.332 42.514 -18.733 1.00 0.00 C HETATM 721 OF6 23Y A 102 56.740 43.222 -19.819 1.00 0.00 O HETATM 0 HOF4 23Y A 102 59.298 38.509 -17.974 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 60.122 42.834 -17.356 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 60.675 39.368 -19.446 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 61.137 52.474 -12.884 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 54.654 48.467 -18.785 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 56.503 53.532 -20.210 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 59.644 50.319 -28.145 1.00 0.00 H new HETATM 0 HF62 23Y A 102 56.558 42.171 -18.047 1.00 0.00 H new HETATM 0 HF61 23Y A 102 57.987 43.179 -18.169 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 59.516 43.930 -21.838 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 60.460 45.681 -18.032 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 59.455 49.111 -21.770 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 56.975 47.644 -22.758 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 57.267 43.074 -20.632 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 57.412 40.656 -19.748 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 58.094 40.469 -17.294 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 60.622 40.059 -17.121 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 61.999 41.690 -18.460 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 61.038 42.230 -20.784 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 59.567 51.032 -17.743 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 61.200 48.394 -14.751 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 61.434 50.311 -13.199 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 59.786 52.937 -16.173 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 60.562 47.407 -16.844 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 59.503 49.256 -18.985 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 56.389 47.894 -20.019 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 55.245 51.968 -19.285 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 58.694 51.123 -21.702 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 60.202 47.584 -24.611 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 60.506 48.835 -26.731 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 56.704 50.756 -26.152 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 56.387 49.502 -24.036 1.00 0.00 H new