USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=20 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 27 ASN : amide:sc= 0.727 K(o=2.7,f=1.2) USER MOD Set 1.2: A 102 23Y OE2 : rot -154:sc= 1.93 USER MOD Single : A 1 ASP N :NH3+ -123:sc= 0.0993 (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 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) 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 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 53:sc= 1.49 USER MOD Single : A 101 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 101 23Y OC4 : rot 100:sc= -0.0368 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 180:sc= 0 USER MOD Single : A 102 23Y OB3 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OC4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF2 : rot -153:sc= 0.00287 USER MOD Single : A 102 23Y OF3 : rot -170:sc= 0 USER MOD Single : A 102 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF6 : rot -34:sc= 0.0329 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 63.228 29.364 2.449 1.00 0.00 N ATOM 2 CA ASP A 1 61.958 28.633 2.215 1.00 0.00 C ATOM 3 C ASP A 1 60.732 29.496 2.662 1.00 0.00 C ATOM 4 O ASP A 1 60.653 29.932 3.814 1.00 0.00 O ATOM 5 CB ASP A 1 62.048 27.221 2.846 1.00 0.00 C ATOM 6 CG ASP A 1 62.258 27.165 4.355 1.00 0.00 C ATOM 7 OD1 ASP A 1 63.388 27.466 4.792 1.00 0.00 O ATOM 8 OD2 ASP A 1 61.298 26.870 5.093 1.00 0.00 O ATOM 0 H1 ASP A 1 63.752 29.444 1.554 1.00 0.00 H new ATOM 0 H2 ASP A 1 63.019 30.315 2.814 1.00 0.00 H new ATOM 0 H3 ASP A 1 63.804 28.846 3.143 1.00 0.00 H new ATOM 0 HA ASP A 1 61.795 28.467 1.150 1.00 0.00 H new ATOM 0 HB2 ASP A 1 61.131 26.682 2.608 1.00 0.00 H new ATOM 0 HB3 ASP A 1 62.867 26.684 2.367 1.00 0.00 H new ATOM 15 N ALA A 2 59.810 29.794 1.729 1.00 0.00 N ATOM 16 CA ALA A 2 58.582 30.569 2.037 1.00 0.00 C ATOM 17 C ALA A 2 57.412 29.665 2.532 1.00 0.00 C ATOM 18 O ALA A 2 57.066 28.660 1.900 1.00 0.00 O ATOM 19 CB ALA A 2 58.195 31.328 0.755 1.00 0.00 C ATOM 0 H ALA A 2 59.887 29.512 0.752 1.00 0.00 H new ATOM 0 HA ALA A 2 58.780 31.259 2.857 1.00 0.00 H new ATOM 0 HB1 ALA A 2 57.294 31.913 0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 2 59.008 31.994 0.467 1.00 0.00 H new ATOM 0 HB3 ALA A 2 58.009 30.615 -0.048 1.00 0.00 H new ATOM 25 N GLU A 3 56.789 30.061 3.653 1.00 0.00 N ATOM 26 CA GLU A 3 55.616 29.351 4.222 1.00 0.00 C ATOM 27 C GLU A 3 54.298 29.989 3.674 1.00 0.00 C ATOM 28 O GLU A 3 53.979 31.152 3.952 1.00 0.00 O ATOM 29 CB GLU A 3 55.749 29.420 5.767 1.00 0.00 C ATOM 30 CG GLU A 3 54.800 28.481 6.554 1.00 0.00 C ATOM 31 CD GLU A 3 54.917 28.636 8.064 1.00 0.00 C ATOM 32 OE1 GLU A 3 54.395 29.633 8.609 1.00 0.00 O ATOM 33 OE2 GLU A 3 55.520 27.754 8.709 1.00 0.00 O ATOM 0 H GLU A 3 57.077 30.877 4.193 1.00 0.00 H new ATOM 0 HA GLU A 3 55.579 28.302 3.927 1.00 0.00 H new ATOM 0 HB2 GLU A 3 56.777 29.181 6.038 1.00 0.00 H new ATOM 0 HB3 GLU A 3 55.565 30.446 6.086 1.00 0.00 H new ATOM 0 HG2 GLU A 3 53.771 28.680 6.254 1.00 0.00 H new ATOM 0 HG3 GLU A 3 55.016 27.447 6.284 1.00 0.00 H new ATOM 40 N PHE A 4 53.538 29.221 2.877 1.00 0.00 N ATOM 41 CA PHE A 4 52.261 29.697 2.276 1.00 0.00 C ATOM 42 C PHE A 4 51.068 29.378 3.231 1.00 0.00 C ATOM 43 O PHE A 4 50.819 28.217 3.573 1.00 0.00 O ATOM 44 CB PHE A 4 52.053 29.055 0.873 1.00 0.00 C ATOM 45 CG PHE A 4 52.998 29.549 -0.240 1.00 0.00 C ATOM 46 CD1 PHE A 4 52.656 30.659 -1.023 1.00 0.00 C ATOM 47 CD2 PHE A 4 54.206 28.886 -0.484 1.00 0.00 C ATOM 48 CE1 PHE A 4 53.511 31.098 -2.032 1.00 0.00 C ATOM 49 CE2 PHE A 4 55.061 29.329 -1.491 1.00 0.00 C ATOM 50 CZ PHE A 4 54.712 30.433 -2.265 1.00 0.00 C ATOM 0 H PHE A 4 53.779 28.262 2.627 1.00 0.00 H new ATOM 0 HA PHE A 4 52.308 30.778 2.144 1.00 0.00 H new ATOM 0 HB2 PHE A 4 52.168 27.975 0.968 1.00 0.00 H new ATOM 0 HB3 PHE A 4 51.026 29.239 0.559 1.00 0.00 H new ATOM 0 HD1 PHE A 4 51.725 31.177 -0.844 1.00 0.00 H new ATOM 0 HD2 PHE A 4 54.477 28.027 0.111 1.00 0.00 H new ATOM 0 HE1 PHE A 4 53.242 31.954 -2.633 1.00 0.00 H new ATOM 0 HE2 PHE A 4 55.994 28.816 -1.671 1.00 0.00 H new ATOM 0 HZ PHE A 4 55.374 30.774 -3.047 1.00 0.00 H new ATOM 60 N ARG A 5 50.317 30.414 3.644 1.00 0.00 N ATOM 61 CA ARG A 5 49.099 30.240 4.486 1.00 0.00 C ATOM 62 C ARG A 5 47.846 30.004 3.583 1.00 0.00 C ATOM 63 O ARG A 5 47.515 30.837 2.733 1.00 0.00 O ATOM 64 CB ARG A 5 48.905 31.482 5.402 1.00 0.00 C ATOM 65 CG ARG A 5 49.931 31.631 6.554 1.00 0.00 C ATOM 66 CD ARG A 5 49.690 32.897 7.400 1.00 0.00 C ATOM 67 NE ARG A 5 50.668 32.961 8.526 1.00 0.00 N ATOM 68 CZ ARG A 5 51.753 33.737 8.587 1.00 0.00 C ATOM 69 NH1 ARG A 5 52.110 34.575 7.646 1.00 0.00 N ATOM 70 NH2 ARG A 5 52.504 33.656 9.647 1.00 0.00 N ATOM 0 H ARG A 5 50.525 31.386 3.413 1.00 0.00 H new ATOM 0 HA ARG A 5 49.225 29.363 5.121 1.00 0.00 H new ATOM 0 HB2 ARG A 5 48.948 32.378 4.783 1.00 0.00 H new ATOM 0 HB3 ARG A 5 47.905 31.440 5.833 1.00 0.00 H new ATOM 0 HG2 ARG A 5 49.880 30.753 7.198 1.00 0.00 H new ATOM 0 HG3 ARG A 5 50.938 31.663 6.138 1.00 0.00 H new ATOM 0 HD2 ARG A 5 49.786 33.784 6.775 1.00 0.00 H new ATOM 0 HD3 ARG A 5 48.673 32.892 7.792 1.00 0.00 H new ATOM 0 HE ARG A 5 50.490 32.353 9.326 1.00 0.00 H new ATOM 0 HH11 ARG A 5 51.545 34.664 6.801 1.00 0.00 H new ATOM 0 HH12 ARG A 5 52.953 35.139 7.758 1.00 0.00 H new ATOM 0 HH21 ARG A 5 52.256 33.013 10.400 1.00 0.00 H new ATOM 0 HH22 ARG A 5 53.340 34.235 9.725 1.00 0.00 H new ATOM 84 N HIS A 6 47.150 28.869 3.777 1.00 0.00 N ATOM 85 CA HIS A 6 45.928 28.527 2.991 1.00 0.00 C ATOM 86 C HIS A 6 44.630 29.285 3.439 1.00 0.00 C ATOM 87 O HIS A 6 43.944 29.857 2.587 1.00 0.00 O ATOM 88 CB HIS A 6 45.794 26.977 2.995 1.00 0.00 C ATOM 89 CG HIS A 6 44.833 26.415 1.947 1.00 0.00 C ATOM 90 ND1 HIS A 6 43.505 26.103 2.206 1.00 0.00 N ATOM 91 CD2 HIS A 6 45.158 26.142 0.607 1.00 0.00 C ATOM 92 CE1 HIS A 6 43.136 25.670 0.958 1.00 0.00 C ATOM 93 NE2 HIS A 6 44.052 25.649 -0.061 1.00 0.00 N ATOM 0 H HIS A 6 47.405 28.166 4.470 1.00 0.00 H new ATOM 0 HA HIS A 6 46.047 28.883 1.968 1.00 0.00 H new ATOM 0 HB2 HIS A 6 46.780 26.541 2.835 1.00 0.00 H new ATOM 0 HB3 HIS A 6 45.460 26.658 3.982 1.00 0.00 H new ATOM 0 HD2 HIS A 6 46.131 26.295 0.163 1.00 0.00 H new ATOM 0 HE1 HIS A 6 42.122 25.345 0.778 1.00 0.00 H new ATOM 0 HE2 HIS A 6 43.948 25.355 -1.032 1.00 0.00 H new ATOM 101 N ASP A 7 44.296 29.295 4.744 1.00 0.00 N ATOM 102 CA ASP A 7 43.142 30.060 5.285 1.00 0.00 C ATOM 103 C ASP A 7 43.508 31.561 5.549 1.00 0.00 C ATOM 104 O ASP A 7 44.448 31.888 6.284 1.00 0.00 O ATOM 105 CB ASP A 7 42.539 29.313 6.506 1.00 0.00 C ATOM 106 CG ASP A 7 43.412 29.143 7.753 1.00 0.00 C ATOM 107 OD1 ASP A 7 43.382 30.024 8.638 1.00 0.00 O ATOM 108 OD2 ASP A 7 44.121 28.118 7.852 1.00 0.00 O ATOM 0 H ASP A 7 44.812 28.777 5.455 1.00 0.00 H new ATOM 0 HA ASP A 7 42.353 30.108 4.535 1.00 0.00 H new ATOM 0 HB2 ASP A 7 41.632 29.839 6.804 1.00 0.00 H new ATOM 0 HB3 ASP A 7 42.237 28.320 6.173 1.00 0.00 H new ATOM 113 N SER A 8 42.765 32.483 4.915 1.00 0.00 N ATOM 114 CA SER A 8 42.969 33.945 5.090 1.00 0.00 C ATOM 115 C SER A 8 42.057 34.508 6.224 1.00 0.00 C ATOM 116 O SER A 8 40.828 34.379 6.178 1.00 0.00 O ATOM 117 CB SER A 8 42.699 34.662 3.746 1.00 0.00 C ATOM 118 OG SER A 8 43.610 34.261 2.720 1.00 0.00 O ATOM 0 H SER A 8 42.010 32.247 4.271 1.00 0.00 H new ATOM 0 HA SER A 8 44.001 34.128 5.389 1.00 0.00 H new ATOM 0 HB2 SER A 8 41.679 34.452 3.424 1.00 0.00 H new ATOM 0 HB3 SER A 8 42.772 35.740 3.892 1.00 0.00 H new ATOM 0 HG SER A 8 43.399 34.739 1.891 1.00 0.00 H new ATOM 124 N GLY A 9 42.660 35.168 7.229 1.00 0.00 N ATOM 125 CA GLY A 9 41.900 35.756 8.365 1.00 0.00 C ATOM 126 C GLY A 9 41.383 37.184 8.107 1.00 0.00 C ATOM 127 O GLY A 9 42.003 38.160 8.534 1.00 0.00 O ATOM 0 H GLY A 9 43.668 35.311 7.285 1.00 0.00 H new ATOM 0 HA2 GLY A 9 41.052 35.110 8.593 1.00 0.00 H new ATOM 0 HA3 GLY A 9 42.539 35.767 9.248 1.00 0.00 H new ATOM 131 N TYR A 10 40.245 37.284 7.408 1.00 0.00 N ATOM 132 CA TYR A 10 39.596 38.582 7.081 1.00 0.00 C ATOM 133 C TYR A 10 38.059 38.409 7.270 1.00 0.00 C ATOM 134 O TYR A 10 37.414 37.659 6.529 1.00 0.00 O ATOM 135 CB TYR A 10 39.936 39.044 5.631 1.00 0.00 C ATOM 136 CG TYR A 10 41.360 39.586 5.417 1.00 0.00 C ATOM 137 CD1 TYR A 10 41.641 40.946 5.592 1.00 0.00 C ATOM 138 CD2 TYR A 10 42.391 38.714 5.053 1.00 0.00 C ATOM 139 CE1 TYR A 10 42.938 41.423 5.413 1.00 0.00 C ATOM 140 CE2 TYR A 10 43.687 39.192 4.879 1.00 0.00 C ATOM 141 CZ TYR A 10 43.960 40.544 5.059 1.00 0.00 C ATOM 142 OH TYR A 10 45.239 41.003 4.889 1.00 0.00 O ATOM 0 H TYR A 10 39.740 36.474 7.049 1.00 0.00 H new ATOM 0 HA TYR A 10 39.971 39.359 7.747 1.00 0.00 H new ATOM 0 HB2 TYR A 10 39.783 38.202 4.956 1.00 0.00 H new ATOM 0 HB3 TYR A 10 39.226 39.818 5.341 1.00 0.00 H new ATOM 0 HD1 TYR A 10 40.850 41.628 5.867 1.00 0.00 H new ATOM 0 HD2 TYR A 10 42.181 37.665 4.906 1.00 0.00 H new ATOM 0 HE1 TYR A 10 43.151 42.473 5.548 1.00 0.00 H new ATOM 0 HE2 TYR A 10 44.481 38.513 4.604 1.00 0.00 H new ATOM 0 HH TYR A 10 45.825 40.256 4.645 1.00 0.00 H new ATOM 152 N GLU A 11 37.480 39.114 8.256 1.00 0.00 N ATOM 153 CA GLU A 11 36.013 39.088 8.520 1.00 0.00 C ATOM 154 C GLU A 11 35.465 40.548 8.620 1.00 0.00 C ATOM 155 O GLU A 11 35.362 41.144 9.696 1.00 0.00 O ATOM 156 CB GLU A 11 35.664 38.126 9.693 1.00 0.00 C ATOM 157 CG GLU A 11 36.186 38.448 11.118 1.00 0.00 C ATOM 158 CD GLU A 11 35.767 37.418 12.156 1.00 0.00 C ATOM 159 OE1 GLU A 11 36.425 36.360 12.250 1.00 0.00 O ATOM 160 OE2 GLU A 11 34.786 37.667 12.887 1.00 0.00 O ATOM 0 H GLU A 11 38.001 39.716 8.893 1.00 0.00 H new ATOM 0 HA GLU A 11 35.476 38.650 7.679 1.00 0.00 H new ATOM 0 HB2 GLU A 11 34.578 38.058 9.749 1.00 0.00 H new ATOM 0 HB3 GLU A 11 36.032 37.135 9.425 1.00 0.00 H new ATOM 0 HG2 GLU A 11 37.274 38.509 11.094 1.00 0.00 H new ATOM 0 HG3 GLU A 11 35.818 39.429 11.420 1.00 0.00 H new ATOM 167 N VAL A 12 35.135 41.135 7.456 1.00 0.00 N ATOM 168 CA VAL A 12 34.538 42.500 7.355 1.00 0.00 C ATOM 169 C VAL A 12 33.518 42.475 6.171 1.00 0.00 C ATOM 170 O VAL A 12 33.895 42.267 5.013 1.00 0.00 O ATOM 171 CB VAL A 12 35.569 43.685 7.240 1.00 0.00 C ATOM 172 CG1 VAL A 12 36.331 43.970 8.554 1.00 0.00 C ATOM 173 CG2 VAL A 12 36.600 43.583 6.094 1.00 0.00 C ATOM 0 H VAL A 12 35.271 40.684 6.551 1.00 0.00 H new ATOM 0 HA VAL A 12 34.041 42.720 8.300 1.00 0.00 H new ATOM 0 HB VAL A 12 34.906 44.517 7.002 1.00 0.00 H new ATOM 0 HG11 VAL A 12 37.023 44.798 8.401 1.00 0.00 H new ATOM 0 HG12 VAL A 12 35.620 44.232 9.338 1.00 0.00 H new ATOM 0 HG13 VAL A 12 36.888 43.082 8.852 1.00 0.00 H new ATOM 0 HG21 VAL A 12 37.255 44.454 6.115 1.00 0.00 H new ATOM 0 HG22 VAL A 12 37.195 42.678 6.219 1.00 0.00 H new ATOM 0 HG23 VAL A 12 36.078 43.545 5.138 1.00 0.00 H new ATOM 183 N HIS A 13 32.219 42.678 6.460 1.00 0.00 N ATOM 184 CA HIS A 13 31.149 42.659 5.414 1.00 0.00 C ATOM 185 C HIS A 13 31.034 43.999 4.613 1.00 0.00 C ATOM 186 O HIS A 13 31.112 43.975 3.382 1.00 0.00 O ATOM 187 CB HIS A 13 29.796 42.213 6.040 1.00 0.00 C ATOM 188 CG HIS A 13 29.709 40.733 6.425 1.00 0.00 C ATOM 189 ND1 HIS A 13 29.337 39.731 5.537 1.00 0.00 N ATOM 190 CD2 HIS A 13 29.976 40.195 7.698 1.00 0.00 C ATOM 191 CE1 HIS A 13 29.422 38.650 6.378 1.00 0.00 C ATOM 192 NE2 HIS A 13 29.793 38.824 7.685 1.00 0.00 N ATOM 0 H HIS A 13 31.874 42.858 7.403 1.00 0.00 H new ATOM 0 HA HIS A 13 31.438 41.921 4.666 1.00 0.00 H new ATOM 0 HB2 HIS A 13 29.611 42.814 6.930 1.00 0.00 H new ATOM 0 HB3 HIS A 13 28.997 42.435 5.333 1.00 0.00 H new ATOM 0 HD2 HIS A 13 30.280 40.770 8.560 1.00 0.00 H new ATOM 0 HE1 HIS A 13 29.196 37.661 6.009 1.00 0.00 H new ATOM 0 HE2 HIS A 13 29.903 38.140 8.433 1.00 0.00 H new ATOM 200 N HIS A 14 30.848 45.150 5.289 1.00 0.00 N ATOM 201 CA HIS A 14 30.779 46.485 4.631 1.00 0.00 C ATOM 202 C HIS A 14 31.599 47.501 5.484 1.00 0.00 C ATOM 203 O HIS A 14 31.261 47.782 6.638 1.00 0.00 O ATOM 204 CB HIS A 14 29.307 46.957 4.458 1.00 0.00 C ATOM 205 CG HIS A 14 28.499 46.210 3.395 1.00 0.00 C ATOM 206 ND1 HIS A 14 27.696 45.111 3.670 1.00 0.00 N ATOM 207 CD2 HIS A 14 28.472 46.518 2.023 1.00 0.00 C ATOM 208 CE1 HIS A 14 27.260 44.838 2.399 1.00 0.00 C ATOM 209 NE2 HIS A 14 27.657 45.626 1.351 1.00 0.00 N ATOM 0 H HIS A 14 30.741 45.189 6.303 1.00 0.00 H new ATOM 0 HA HIS A 14 31.206 46.418 3.630 1.00 0.00 H new ATOM 0 HB2 HIS A 14 28.796 46.856 5.416 1.00 0.00 H new ATOM 0 HB3 HIS A 14 29.310 48.018 4.208 1.00 0.00 H new ATOM 0 HD2 HIS A 14 29.010 47.333 1.561 1.00 0.00 H new ATOM 0 HE1 HIS A 14 26.602 44.000 2.224 1.00 0.00 H new ATOM 0 HE2 HIS A 14 27.420 45.571 0.361 1.00 0.00 H new ATOM 217 N GLN A 15 32.674 48.057 4.902 1.00 0.00 N ATOM 218 CA GLN A 15 33.535 49.070 5.571 1.00 0.00 C ATOM 219 C GLN A 15 33.745 50.242 4.563 1.00 0.00 C ATOM 220 O GLN A 15 34.480 50.094 3.581 1.00 0.00 O ATOM 221 CB GLN A 15 34.856 48.365 6.008 1.00 0.00 C ATOM 222 CG GLN A 15 35.811 49.179 6.922 1.00 0.00 C ATOM 223 CD GLN A 15 35.365 49.313 8.384 1.00 0.00 C ATOM 224 OE1 GLN A 15 34.640 50.226 8.759 1.00 0.00 O ATOM 225 NE2 GLN A 15 35.783 48.421 9.254 1.00 0.00 N ATOM 0 H GLN A 15 32.978 47.824 3.957 1.00 0.00 H new ATOM 0 HA GLN A 15 33.090 49.491 6.472 1.00 0.00 H new ATOM 0 HB2 GLN A 15 34.594 47.442 6.526 1.00 0.00 H new ATOM 0 HB3 GLN A 15 35.404 48.082 5.109 1.00 0.00 H new ATOM 0 HG2 GLN A 15 36.795 48.710 6.901 1.00 0.00 H new ATOM 0 HG3 GLN A 15 35.926 50.178 6.501 1.00 0.00 H new ATOM 0 HE21 GLN A 15 36.387 47.657 8.951 1.00 0.00 H new ATOM 0 HE22 GLN A 15 35.503 48.493 10.232 1.00 0.00 H new ATOM 234 N LYS A 16 33.098 51.404 4.788 1.00 0.00 N ATOM 235 CA LYS A 16 33.299 52.613 3.926 1.00 0.00 C ATOM 236 C LYS A 16 34.342 53.612 4.542 1.00 0.00 C ATOM 237 O LYS A 16 34.033 54.745 4.919 1.00 0.00 O ATOM 238 CB LYS A 16 31.917 53.179 3.475 1.00 0.00 C ATOM 239 CG LYS A 16 30.987 53.830 4.532 1.00 0.00 C ATOM 240 CD LYS A 16 29.659 54.335 3.914 1.00 0.00 C ATOM 241 CE LYS A 16 28.711 55.064 4.892 1.00 0.00 C ATOM 242 NZ LYS A 16 27.954 54.110 5.752 1.00 0.00 N ATOM 0 H LYS A 16 32.434 51.542 5.550 1.00 0.00 H new ATOM 0 HA LYS A 16 33.790 52.348 2.990 1.00 0.00 H new ATOM 0 HB2 LYS A 16 32.103 53.922 2.699 1.00 0.00 H new ATOM 0 HB3 LYS A 16 31.364 52.363 3.009 1.00 0.00 H new ATOM 0 HG2 LYS A 16 30.768 53.105 5.316 1.00 0.00 H new ATOM 0 HG3 LYS A 16 31.506 54.664 5.005 1.00 0.00 H new ATOM 0 HD2 LYS A 16 29.894 55.010 3.091 1.00 0.00 H new ATOM 0 HD3 LYS A 16 29.129 53.484 3.487 1.00 0.00 H new ATOM 0 HE2 LYS A 16 29.290 55.739 5.522 1.00 0.00 H new ATOM 0 HE3 LYS A 16 28.009 55.678 4.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 27.330 54.640 6.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 27.381 53.482 5.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 28.622 53.541 6.311 1.00 0.00 H new ATOM 256 N LEU A 17 35.601 53.147 4.634 1.00 0.00 N ATOM 257 CA LEU A 17 36.754 53.890 5.217 1.00 0.00 C ATOM 258 C LEU A 17 38.027 53.151 4.698 1.00 0.00 C ATOM 259 O LEU A 17 38.165 51.936 4.898 1.00 0.00 O ATOM 260 CB LEU A 17 36.677 53.935 6.781 1.00 0.00 C ATOM 261 CG LEU A 17 37.629 54.920 7.527 1.00 0.00 C ATOM 262 CD1 LEU A 17 37.090 55.246 8.933 1.00 0.00 C ATOM 263 CD2 LEU A 17 39.069 54.398 7.698 1.00 0.00 C ATOM 0 H LEU A 17 35.861 52.220 4.298 1.00 0.00 H new ATOM 0 HA LEU A 17 36.762 54.937 4.912 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.653 54.184 7.059 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.874 52.930 7.155 1.00 0.00 H new ATOM 0 HG LEU A 17 37.659 55.805 6.891 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.771 55.934 9.433 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.106 55.707 8.848 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.011 54.327 9.514 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.665 55.142 8.226 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.054 53.471 8.272 1.00 0.00 H new ATOM 0 HD23 LEU A 17 39.507 54.211 6.718 1.00 0.00 H new ATOM 275 N VAL A 18 38.974 53.860 4.049 1.00 0.00 N ATOM 276 CA VAL A 18 40.261 53.239 3.593 1.00 0.00 C ATOM 277 C VAL A 18 41.181 52.870 4.807 1.00 0.00 C ATOM 278 O VAL A 18 41.763 53.742 5.460 1.00 0.00 O ATOM 279 CB VAL A 18 41.020 54.055 2.486 1.00 0.00 C ATOM 280 CG1 VAL A 18 40.282 54.075 1.129 1.00 0.00 C ATOM 281 CG2 VAL A 18 41.432 55.503 2.845 1.00 0.00 C ATOM 0 H VAL A 18 38.886 54.851 3.825 1.00 0.00 H new ATOM 0 HA VAL A 18 39.979 52.311 3.096 1.00 0.00 H new ATOM 0 HB VAL A 18 41.945 53.484 2.408 1.00 0.00 H new ATOM 0 HG11 VAL A 18 40.860 54.655 0.409 1.00 0.00 H new ATOM 0 HG12 VAL A 18 40.166 53.055 0.763 1.00 0.00 H new ATOM 0 HG13 VAL A 18 39.299 54.529 1.256 1.00 0.00 H new ATOM 0 HG21 VAL A 18 41.947 55.955 1.998 1.00 0.00 H new ATOM 0 HG22 VAL A 18 40.542 56.086 3.083 1.00 0.00 H new ATOM 0 HG23 VAL A 18 42.097 55.489 3.708 1.00 0.00 H new ATOM 291 N PHE A 19 41.291 51.566 5.127 1.00 0.00 N ATOM 292 CA PHE A 19 42.121 51.092 6.264 1.00 0.00 C ATOM 293 C PHE A 19 43.617 51.023 5.829 1.00 0.00 C ATOM 294 O PHE A 19 44.017 50.143 5.060 1.00 0.00 O ATOM 295 CB PHE A 19 41.563 49.731 6.760 1.00 0.00 C ATOM 296 CG PHE A 19 42.119 49.269 8.121 1.00 0.00 C ATOM 297 CD1 PHE A 19 43.287 48.500 8.191 1.00 0.00 C ATOM 298 CD2 PHE A 19 41.444 49.596 9.303 1.00 0.00 C ATOM 299 CE1 PHE A 19 43.763 48.052 9.422 1.00 0.00 C ATOM 300 CE2 PHE A 19 41.926 49.155 10.533 1.00 0.00 C ATOM 301 CZ PHE A 19 43.083 48.381 10.592 1.00 0.00 C ATOM 0 H PHE A 19 40.818 50.819 4.618 1.00 0.00 H new ATOM 0 HA PHE A 19 42.074 51.788 7.102 1.00 0.00 H new ATOM 0 HB2 PHE A 19 40.478 49.802 6.831 1.00 0.00 H new ATOM 0 HB3 PHE A 19 41.785 48.968 6.014 1.00 0.00 H new ATOM 0 HD1 PHE A 19 43.822 48.253 7.286 1.00 0.00 H new ATOM 0 HD2 PHE A 19 40.545 50.193 9.261 1.00 0.00 H new ATOM 0 HE1 PHE A 19 44.659 47.450 9.469 1.00 0.00 H new ATOM 0 HE2 PHE A 19 41.403 49.413 11.442 1.00 0.00 H new ATOM 0 HZ PHE A 19 43.453 48.036 11.546 1.00 0.00 H new ATOM 311 N PHE A 20 44.433 51.964 6.329 1.00 0.00 N ATOM 312 CA PHE A 20 45.887 51.989 6.041 1.00 0.00 C ATOM 313 C PHE A 20 46.639 51.213 7.163 1.00 0.00 C ATOM 314 O PHE A 20 46.675 51.648 8.319 1.00 0.00 O ATOM 315 CB PHE A 20 46.345 53.468 5.895 1.00 0.00 C ATOM 316 CG PHE A 20 47.707 53.643 5.197 1.00 0.00 C ATOM 317 CD1 PHE A 20 48.895 53.648 5.937 1.00 0.00 C ATOM 318 CD2 PHE A 20 47.767 53.795 3.806 1.00 0.00 C ATOM 319 CE1 PHE A 20 50.123 53.803 5.295 1.00 0.00 C ATOM 320 CE2 PHE A 20 48.995 53.955 3.167 1.00 0.00 C ATOM 321 CZ PHE A 20 50.171 53.960 3.912 1.00 0.00 C ATOM 0 H PHE A 20 44.116 52.720 6.936 1.00 0.00 H new ATOM 0 HA PHE A 20 46.120 51.489 5.101 1.00 0.00 H new ATOM 0 HB2 PHE A 20 45.589 54.017 5.334 1.00 0.00 H new ATOM 0 HB3 PHE A 20 46.397 53.920 6.886 1.00 0.00 H new ATOM 0 HD1 PHE A 20 48.860 53.531 7.010 1.00 0.00 H new ATOM 0 HD2 PHE A 20 46.856 53.788 3.225 1.00 0.00 H new ATOM 0 HE1 PHE A 20 51.037 53.801 5.870 1.00 0.00 H new ATOM 0 HE2 PHE A 20 49.034 54.075 2.094 1.00 0.00 H new ATOM 0 HZ PHE A 20 51.122 54.086 3.417 1.00 0.00 H new ATOM 331 N ALA A 21 47.259 50.077 6.810 1.00 0.00 N ATOM 332 CA ALA A 21 48.189 49.365 7.721 1.00 0.00 C ATOM 333 C ALA A 21 49.534 50.139 7.901 1.00 0.00 C ATOM 334 O ALA A 21 50.147 50.558 6.911 1.00 0.00 O ATOM 335 CB ALA A 21 48.397 47.962 7.121 1.00 0.00 C ATOM 0 H ALA A 21 47.138 49.626 5.903 1.00 0.00 H new ATOM 0 HA ALA A 21 47.772 49.292 8.725 1.00 0.00 H new ATOM 0 HB1 ALA A 21 49.077 47.392 7.755 1.00 0.00 H new ATOM 0 HB2 ALA A 21 47.439 47.446 7.061 1.00 0.00 H new ATOM 0 HB3 ALA A 21 48.823 48.053 6.122 1.00 0.00 H new ATOM 341 N GLU A 22 49.972 50.367 9.157 1.00 0.00 N ATOM 342 CA GLU A 22 51.197 51.174 9.449 1.00 0.00 C ATOM 343 C GLU A 22 52.562 50.447 9.151 1.00 0.00 C ATOM 344 O GLU A 22 53.350 50.088 10.030 1.00 0.00 O ATOM 345 CB GLU A 22 51.057 51.856 10.840 1.00 0.00 C ATOM 346 CG GLU A 22 51.087 50.973 12.115 1.00 0.00 C ATOM 347 CD GLU A 22 50.953 51.773 13.404 1.00 0.00 C ATOM 348 OE1 GLU A 22 49.812 52.114 13.782 1.00 0.00 O ATOM 349 OE2 GLU A 22 51.986 52.054 14.047 1.00 0.00 O ATOM 0 H GLU A 22 49.504 50.009 9.989 1.00 0.00 H new ATOM 0 HA GLU A 22 51.258 51.981 8.718 1.00 0.00 H new ATOM 0 HB2 GLU A 22 51.858 52.590 10.929 1.00 0.00 H new ATOM 0 HB3 GLU A 22 50.117 52.408 10.843 1.00 0.00 H new ATOM 0 HG2 GLU A 22 50.279 50.243 12.063 1.00 0.00 H new ATOM 0 HG3 GLU A 22 52.022 50.412 12.139 1.00 0.00 H new ATOM 356 N ASP A 23 52.823 50.294 7.845 1.00 0.00 N ATOM 357 CA ASP A 23 54.036 49.664 7.272 1.00 0.00 C ATOM 358 C ASP A 23 54.063 50.095 5.770 1.00 0.00 C ATOM 359 O ASP A 23 53.376 49.522 4.917 1.00 0.00 O ATOM 360 CB ASP A 23 54.163 48.128 7.510 1.00 0.00 C ATOM 361 CG ASP A 23 53.060 47.187 7.003 1.00 0.00 C ATOM 362 OD1 ASP A 23 51.896 47.304 7.446 1.00 0.00 O ATOM 363 OD2 ASP A 23 53.371 46.294 6.185 1.00 0.00 O ATOM 0 H ASP A 23 52.175 50.616 7.126 1.00 0.00 H new ATOM 0 HA ASP A 23 54.926 50.015 7.794 1.00 0.00 H new ATOM 0 HB2 ASP A 23 55.101 47.805 7.058 1.00 0.00 H new ATOM 0 HB3 ASP A 23 54.257 47.971 8.585 1.00 0.00 H new ATOM 368 N VAL A 24 54.811 51.165 5.444 1.00 0.00 N ATOM 369 CA VAL A 24 54.840 51.733 4.061 1.00 0.00 C ATOM 370 C VAL A 24 55.896 51.008 3.156 1.00 0.00 C ATOM 371 O VAL A 24 56.987 50.632 3.601 1.00 0.00 O ATOM 372 CB VAL A 24 54.943 53.296 4.125 1.00 0.00 C ATOM 373 CG1 VAL A 24 56.314 53.861 4.563 1.00 0.00 C ATOM 374 CG2 VAL A 24 54.524 53.975 2.801 1.00 0.00 C ATOM 0 H VAL A 24 55.405 51.660 6.109 1.00 0.00 H new ATOM 0 HA VAL A 24 53.898 51.530 3.552 1.00 0.00 H new ATOM 0 HB VAL A 24 54.235 53.544 4.916 1.00 0.00 H new ATOM 0 HG11 VAL A 24 56.272 54.950 4.572 1.00 0.00 H new ATOM 0 HG12 VAL A 24 56.554 53.498 5.562 1.00 0.00 H new ATOM 0 HG13 VAL A 24 57.083 53.533 3.863 1.00 0.00 H new ATOM 0 HG21 VAL A 24 54.615 55.056 2.902 1.00 0.00 H new ATOM 0 HG22 VAL A 24 55.171 53.630 1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 24 53.490 53.718 2.571 1.00 0.00 H new ATOM 384 N GLY A 25 55.553 50.814 1.870 1.00 0.00 N ATOM 385 CA GLY A 25 56.392 50.031 0.926 1.00 0.00 C ATOM 386 C GLY A 25 55.913 48.578 0.748 1.00 0.00 C ATOM 387 O GLY A 25 56.403 47.675 1.427 1.00 0.00 O ATOM 0 H GLY A 25 54.700 51.187 1.454 1.00 0.00 H new ATOM 0 HA2 GLY A 25 56.395 50.527 -0.045 1.00 0.00 H new ATOM 0 HA3 GLY A 25 57.422 50.026 1.284 1.00 0.00 H new ATOM 391 N SER A 26 54.985 48.365 -0.195 1.00 0.00 N ATOM 392 CA SER A 26 54.382 47.022 -0.468 1.00 0.00 C ATOM 393 C SER A 26 54.488 46.552 -1.965 1.00 0.00 C ATOM 394 O SER A 26 53.577 45.915 -2.499 1.00 0.00 O ATOM 395 CB SER A 26 52.927 47.063 0.070 1.00 0.00 C ATOM 396 OG SER A 26 52.104 47.963 -0.677 1.00 0.00 O ATOM 0 H SER A 26 54.622 49.105 -0.796 1.00 0.00 H new ATOM 0 HA SER A 26 54.956 46.255 0.051 1.00 0.00 H new ATOM 0 HB2 SER A 26 52.498 46.062 0.031 1.00 0.00 H new ATOM 0 HB3 SER A 26 52.936 47.365 1.117 1.00 0.00 H new ATOM 0 HG SER A 26 51.196 47.959 -0.308 1.00 0.00 H new ATOM 402 N ASN A 27 55.621 46.846 -2.629 1.00 0.00 N ATOM 403 CA ASN A 27 55.952 46.349 -3.993 1.00 0.00 C ATOM 404 C ASN A 27 57.510 46.211 -4.053 1.00 0.00 C ATOM 405 O ASN A 27 58.231 47.137 -4.450 1.00 0.00 O ATOM 406 CB ASN A 27 55.351 47.301 -5.067 1.00 0.00 C ATOM 407 CG ASN A 27 55.428 46.764 -6.501 1.00 0.00 C ATOM 408 OD1 ASN A 27 54.579 46.005 -6.952 1.00 0.00 O ATOM 409 ND2 ASN A 27 56.436 47.119 -7.261 1.00 0.00 N ATOM 0 H ASN A 27 56.348 47.443 -2.234 1.00 0.00 H new ATOM 0 HA ASN A 27 55.512 45.375 -4.206 1.00 0.00 H new ATOM 0 HB2 ASN A 27 54.307 47.495 -4.820 1.00 0.00 H new ATOM 0 HB3 ASN A 27 55.873 48.257 -5.021 1.00 0.00 H new ATOM 0 HD21 ASN A 27 56.506 46.764 -8.215 1.00 0.00 H new ATOM 0 HD22 ASN A 27 57.150 47.750 -6.899 1.00 0.00 H new ATOM 416 N LYS A 28 58.025 45.063 -3.586 1.00 0.00 N ATOM 417 CA LYS A 28 59.486 44.805 -3.448 1.00 0.00 C ATOM 418 C LYS A 28 59.756 43.294 -3.743 1.00 0.00 C ATOM 419 O LYS A 28 59.007 42.409 -3.316 1.00 0.00 O ATOM 420 CB LYS A 28 59.989 45.183 -2.020 1.00 0.00 C ATOM 421 CG LYS A 28 60.104 46.698 -1.706 1.00 0.00 C ATOM 422 CD LYS A 28 60.264 46.983 -0.194 1.00 0.00 C ATOM 423 CE LYS A 28 60.400 48.474 0.182 1.00 0.00 C ATOM 424 NZ LYS A 28 61.785 48.978 -0.042 1.00 0.00 N ATOM 0 H LYS A 28 57.446 44.278 -3.289 1.00 0.00 H new ATOM 0 HA LYS A 28 60.031 45.424 -4.160 1.00 0.00 H new ATOM 0 HB2 LYS A 28 59.315 44.733 -1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 28 60.968 44.728 -1.872 1.00 0.00 H new ATOM 0 HG2 LYS A 28 60.958 47.112 -2.242 1.00 0.00 H new ATOM 0 HG3 LYS A 28 59.216 47.210 -2.076 1.00 0.00 H new ATOM 0 HD2 LYS A 28 59.403 46.569 0.331 1.00 0.00 H new ATOM 0 HD3 LYS A 28 61.144 46.451 0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 28 59.699 49.063 -0.409 1.00 0.00 H new ATOM 0 HE3 LYS A 28 60.128 48.611 1.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 61.836 49.983 0.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 62.451 48.433 0.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 62.035 48.871 -1.046 1.00 0.00 H new ATOM 438 N GLY A 29 60.852 43.005 -4.458 1.00 0.00 N ATOM 439 CA GLY A 29 61.230 41.609 -4.793 1.00 0.00 C ATOM 440 C GLY A 29 62.593 41.543 -5.498 1.00 0.00 C ATOM 441 O GLY A 29 63.627 41.420 -4.839 1.00 0.00 O ATOM 0 H GLY A 29 61.495 43.710 -4.818 1.00 0.00 H new ATOM 0 HA2 GLY A 29 61.262 41.012 -3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 29 60.467 41.169 -5.435 1.00 0.00 H new ATOM 445 N ALA A 30 62.588 41.645 -6.834 1.00 0.00 N ATOM 446 CA ALA A 30 63.834 41.693 -7.639 1.00 0.00 C ATOM 447 C ALA A 30 64.412 43.139 -7.782 1.00 0.00 C ATOM 448 O ALA A 30 63.702 44.080 -8.152 1.00 0.00 O ATOM 449 CB ALA A 30 63.495 41.084 -9.012 1.00 0.00 C ATOM 0 H ALA A 30 61.734 41.697 -7.390 1.00 0.00 H new ATOM 0 HA ALA A 30 64.619 41.128 -7.137 1.00 0.00 H new ATOM 0 HB1 ALA A 30 64.383 41.096 -9.645 1.00 0.00 H new ATOM 0 HB2 ALA A 30 63.157 40.056 -8.881 1.00 0.00 H new ATOM 0 HB3 ALA A 30 62.705 41.668 -9.484 1.00 0.00 H new ATOM 455 N ILE A 31 65.718 43.298 -7.512 1.00 0.00 N ATOM 456 CA ILE A 31 66.446 44.591 -7.695 1.00 0.00 C ATOM 457 C ILE A 31 67.838 44.258 -8.340 1.00 0.00 C ATOM 458 O ILE A 31 68.804 43.935 -7.643 1.00 0.00 O ATOM 459 CB ILE A 31 66.434 45.447 -6.368 1.00 0.00 C ATOM 460 CG1 ILE A 31 66.925 46.915 -6.540 1.00 0.00 C ATOM 461 CG2 ILE A 31 67.176 44.813 -5.162 1.00 0.00 C ATOM 462 CD1 ILE A 31 65.940 47.863 -7.248 1.00 0.00 C ATOM 0 H ILE A 31 66.309 42.544 -7.161 1.00 0.00 H new ATOM 0 HA ILE A 31 65.951 45.267 -8.392 1.00 0.00 H new ATOM 0 HB ILE A 31 65.369 45.458 -6.137 1.00 0.00 H new ATOM 0 HG12 ILE A 31 67.150 47.323 -5.554 1.00 0.00 H new ATOM 0 HG13 ILE A 31 67.859 46.904 -7.101 1.00 0.00 H new ATOM 0 HG21 ILE A 31 67.109 45.479 -4.302 1.00 0.00 H new ATOM 0 HG22 ILE A 31 66.718 43.855 -4.916 1.00 0.00 H new ATOM 0 HG23 ILE A 31 68.224 44.658 -5.420 1.00 0.00 H new ATOM 0 HD11 ILE A 31 66.379 48.859 -7.316 1.00 0.00 H new ATOM 0 HD12 ILE A 31 65.732 47.489 -8.250 1.00 0.00 H new ATOM 0 HD13 ILE A 31 65.011 47.914 -6.679 1.00 0.00 H new ATOM 474 N ILE A 32 67.930 44.281 -9.688 1.00 0.00 N ATOM 475 CA ILE A 32 69.197 43.967 -10.429 1.00 0.00 C ATOM 476 C ILE A 32 70.167 45.202 -10.489 1.00 0.00 C ATOM 477 O ILE A 32 69.742 46.358 -10.586 1.00 0.00 O ATOM 478 CB ILE A 32 68.882 43.285 -11.817 1.00 0.00 C ATOM 479 CG1 ILE A 32 70.108 42.646 -12.542 1.00 0.00 C ATOM 480 CG2 ILE A 32 68.159 44.204 -12.837 1.00 0.00 C ATOM 481 CD1 ILE A 32 70.738 41.418 -11.860 1.00 0.00 C ATOM 0 H ILE A 32 67.146 44.513 -10.297 1.00 0.00 H new ATOM 0 HA ILE A 32 69.761 43.222 -9.868 1.00 0.00 H new ATOM 0 HB ILE A 32 68.209 42.487 -11.503 1.00 0.00 H new ATOM 0 HG12 ILE A 32 69.800 42.359 -13.547 1.00 0.00 H new ATOM 0 HG13 ILE A 32 70.878 43.410 -12.651 1.00 0.00 H new ATOM 0 HG21 ILE A 32 67.983 43.654 -13.761 1.00 0.00 H new ATOM 0 HG22 ILE A 32 67.206 44.530 -12.421 1.00 0.00 H new ATOM 0 HG23 ILE A 32 68.780 45.075 -13.046 1.00 0.00 H new ATOM 0 HD11 ILE A 32 71.579 41.063 -12.455 1.00 0.00 H new ATOM 0 HD12 ILE A 32 71.088 41.694 -10.865 1.00 0.00 H new ATOM 0 HD13 ILE A 32 69.993 40.627 -11.776 1.00 0.00 H new ATOM 493 N GLY A 33 71.481 44.929 -10.427 1.00 0.00 N ATOM 494 CA GLY A 33 72.534 45.979 -10.478 1.00 0.00 C ATOM 495 C GLY A 33 73.765 45.555 -11.302 1.00 0.00 C ATOM 496 O GLY A 33 73.924 45.987 -12.444 1.00 0.00 O ATOM 0 H GLY A 33 71.851 43.982 -10.341 1.00 0.00 H new ATOM 0 HA2 GLY A 33 72.112 46.889 -10.906 1.00 0.00 H new ATOM 0 HA3 GLY A 33 72.848 46.221 -9.463 1.00 0.00 H new ATOM 500 N LEU A 34 74.631 44.711 -10.719 1.00 0.00 N ATOM 501 CA LEU A 34 75.827 44.163 -11.420 1.00 0.00 C ATOM 502 C LEU A 34 75.457 42.874 -12.235 1.00 0.00 C ATOM 503 O LEU A 34 74.739 41.994 -11.743 1.00 0.00 O ATOM 504 CB LEU A 34 76.955 43.832 -10.390 1.00 0.00 C ATOM 505 CG LEU A 34 77.747 44.948 -9.647 1.00 0.00 C ATOM 506 CD1 LEU A 34 78.517 45.900 -10.579 1.00 0.00 C ATOM 507 CD2 LEU A 34 76.922 45.750 -8.627 1.00 0.00 C ATOM 0 H LEU A 34 74.533 44.385 -9.757 1.00 0.00 H new ATOM 0 HA LEU A 34 76.188 44.921 -12.115 1.00 0.00 H new ATOM 0 HB2 LEU A 34 76.505 43.202 -9.623 1.00 0.00 H new ATOM 0 HB3 LEU A 34 77.690 43.221 -10.914 1.00 0.00 H new ATOM 0 HG LEU A 34 78.482 44.376 -9.081 1.00 0.00 H new ATOM 0 HD11 LEU A 34 79.041 46.647 -9.983 1.00 0.00 H new ATOM 0 HD12 LEU A 34 79.239 45.331 -11.165 1.00 0.00 H new ATOM 0 HD13 LEU A 34 77.817 46.397 -11.250 1.00 0.00 H new ATOM 0 HD21 LEU A 34 77.555 46.504 -8.159 1.00 0.00 H new ATOM 0 HD22 LEU A 34 76.091 46.239 -9.135 1.00 0.00 H new ATOM 0 HD23 LEU A 34 76.534 45.077 -7.863 1.00 0.00 H new ATOM 519 N MET A 35 75.991 42.735 -13.465 1.00 0.00 N ATOM 520 CA MET A 35 75.797 41.508 -14.293 1.00 0.00 C ATOM 521 C MET A 35 76.859 40.409 -13.951 1.00 0.00 C ATOM 522 O MET A 35 77.990 40.421 -14.445 1.00 0.00 O ATOM 523 CB MET A 35 75.658 41.872 -15.801 1.00 0.00 C ATOM 524 CG MET A 35 76.865 42.484 -16.548 1.00 0.00 C ATOM 525 SD MET A 35 76.405 42.883 -18.251 1.00 0.00 S ATOM 526 CE MET A 35 76.773 41.338 -19.109 1.00 0.00 C ATOM 0 H MET A 35 76.561 43.452 -13.914 1.00 0.00 H new ATOM 0 HA MET A 35 74.847 41.040 -14.035 1.00 0.00 H new ATOM 0 HB2 MET A 35 75.371 40.964 -16.332 1.00 0.00 H new ATOM 0 HB3 MET A 35 74.827 42.571 -15.893 1.00 0.00 H new ATOM 0 HG2 MET A 35 77.202 43.384 -16.034 1.00 0.00 H new ATOM 0 HG3 MET A 35 77.699 41.782 -16.543 1.00 0.00 H new ATOM 0 HE1 MET A 35 76.536 41.444 -20.168 1.00 0.00 H new ATOM 0 HE2 MET A 35 77.831 41.102 -18.996 1.00 0.00 H new ATOM 0 HE3 MET A 35 76.175 40.533 -18.682 1.00 0.00 H new ATOM 536 N VAL A 36 76.479 39.459 -13.078 1.00 0.00 N ATOM 537 CA VAL A 36 77.342 38.301 -12.694 1.00 0.00 C ATOM 538 C VAL A 36 76.733 37.057 -13.418 1.00 0.00 C ATOM 539 O VAL A 36 75.696 36.524 -13.008 1.00 0.00 O ATOM 540 CB VAL A 36 77.451 38.148 -11.135 1.00 0.00 C ATOM 541 CG1 VAL A 36 78.304 36.931 -10.696 1.00 0.00 C ATOM 542 CG2 VAL A 36 78.049 39.387 -10.424 1.00 0.00 C ATOM 0 H VAL A 36 75.571 39.462 -12.614 1.00 0.00 H new ATOM 0 HA VAL A 36 78.377 38.438 -13.008 1.00 0.00 H new ATOM 0 HB VAL A 36 76.412 38.014 -10.835 1.00 0.00 H new ATOM 0 HG11 VAL A 36 78.338 36.884 -9.608 1.00 0.00 H new ATOM 0 HG12 VAL A 36 77.859 36.015 -11.085 1.00 0.00 H new ATOM 0 HG13 VAL A 36 79.316 37.036 -11.086 1.00 0.00 H new ATOM 0 HG21 VAL A 36 78.092 39.205 -9.350 1.00 0.00 H new ATOM 0 HG22 VAL A 36 79.055 39.573 -10.801 1.00 0.00 H new ATOM 0 HG23 VAL A 36 77.422 40.257 -10.620 1.00 0.00 H new ATOM 552 N GLY A 37 77.372 36.622 -14.513 1.00 0.00 N ATOM 553 CA GLY A 37 76.835 35.526 -15.357 1.00 0.00 C ATOM 554 C GLY A 37 77.823 35.120 -16.460 1.00 0.00 C ATOM 555 O GLY A 37 77.762 35.635 -17.578 1.00 0.00 O ATOM 0 H GLY A 37 78.259 37.006 -14.841 1.00 0.00 H new ATOM 0 HA2 GLY A 37 76.613 34.661 -14.732 1.00 0.00 H new ATOM 0 HA3 GLY A 37 75.895 35.843 -15.809 1.00 0.00 H new ATOM 559 N GLY A 38 78.736 34.203 -16.125 1.00 0.00 N ATOM 560 CA GLY A 38 79.798 33.761 -17.060 1.00 0.00 C ATOM 561 C GLY A 38 80.745 32.748 -16.399 1.00 0.00 C ATOM 562 O GLY A 38 81.771 33.137 -15.839 1.00 0.00 O ATOM 0 H GLY A 38 78.768 33.746 -15.214 1.00 0.00 H new ATOM 0 HA2 GLY A 38 79.343 33.313 -17.943 1.00 0.00 H new ATOM 0 HA3 GLY A 38 80.368 34.626 -17.399 1.00 0.00 H new ATOM 566 N VAL A 39 80.382 31.457 -16.451 1.00 0.00 N ATOM 567 CA VAL A 39 81.193 30.354 -15.847 1.00 0.00 C ATOM 568 C VAL A 39 81.366 29.172 -16.858 1.00 0.00 C ATOM 569 O VAL A 39 82.483 28.965 -17.342 1.00 0.00 O ATOM 570 CB VAL A 39 80.721 30.030 -14.381 1.00 0.00 C ATOM 571 CG1 VAL A 39 79.320 29.392 -14.225 1.00 0.00 C ATOM 572 CG2 VAL A 39 81.743 29.178 -13.598 1.00 0.00 C ATOM 0 H VAL A 39 79.528 31.136 -16.906 1.00 0.00 H new ATOM 0 HA VAL A 39 82.223 30.670 -15.681 1.00 0.00 H new ATOM 0 HB VAL A 39 80.647 31.030 -13.954 1.00 0.00 H new ATOM 0 HG11 VAL A 39 79.115 29.219 -13.169 1.00 0.00 H new ATOM 0 HG12 VAL A 39 78.566 30.064 -14.636 1.00 0.00 H new ATOM 0 HG13 VAL A 39 79.291 28.443 -14.761 1.00 0.00 H new ATOM 0 HG21 VAL A 39 81.364 28.986 -12.594 1.00 0.00 H new ATOM 0 HG22 VAL A 39 81.899 28.231 -14.114 1.00 0.00 H new ATOM 0 HG23 VAL A 39 82.689 29.715 -13.532 1.00 0.00 H new ATOM 582 N VAL A 40 80.299 28.425 -17.198 1.00 0.00 N ATOM 583 CA VAL A 40 80.323 27.376 -18.260 1.00 0.00 C ATOM 584 C VAL A 40 78.960 27.421 -19.005 1.00 0.00 C ATOM 585 O VAL A 40 78.957 27.721 -20.221 1.00 0.00 O ATOM 586 CB VAL A 40 80.719 25.932 -17.781 1.00 0.00 C ATOM 587 CG1 VAL A 40 82.217 25.799 -17.429 1.00 0.00 C ATOM 588 CG2 VAL A 40 79.886 25.343 -16.618 1.00 0.00 C ATOM 589 OXT VAL A 40 77.894 27.168 -18.392 1.00 0.00 O ATOM 0 H VAL A 40 79.389 28.525 -16.749 1.00 0.00 H new ATOM 0 HA VAL A 40 81.139 27.614 -18.943 1.00 0.00 H new ATOM 0 HB VAL A 40 80.484 25.340 -18.666 1.00 0.00 H new ATOM 0 HG11 VAL A 40 82.426 24.779 -17.106 1.00 0.00 H new ATOM 0 HG12 VAL A 40 82.819 26.032 -18.307 1.00 0.00 H new ATOM 0 HG13 VAL A 40 82.465 26.492 -16.625 1.00 0.00 H new ATOM 0 HG21 VAL A 40 80.252 24.345 -16.377 1.00 0.00 H new ATOM 0 HG22 VAL A 40 79.979 25.985 -15.742 1.00 0.00 H new ATOM 0 HG23 VAL A 40 78.839 25.283 -16.914 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 41.091 46.038 0.193 1.00 0.00 C HETATM 601 CG9 23Y A 101 41.685 46.549 -0.981 1.00 0.00 C HETATM 602 CG8 23Y A 101 41.838 45.726 -2.103 1.00 0.00 C HETATM 603 OG2 23Y A 101 40.883 46.714 1.366 1.00 0.00 O HETATM 604 CG3 23Y A 101 40.055 45.859 2.208 1.00 0.00 C HETATM 605 CG5 23Y A 101 40.659 44.678 0.235 1.00 0.00 C HETATM 606 CG6 23Y A 101 40.850 43.820 -0.907 1.00 0.00 C HETATM 607 CG7 23Y A 101 41.427 44.394 -2.051 1.00 0.00 C HETATM 608 CG4 23Y A 101 40.123 44.398 1.643 1.00 0.00 C HETATM 609 CB1 23Y A 101 41.725 46.127 4.144 1.00 0.00 C HETATM 610 CB2 23Y A 101 42.020 46.183 5.505 1.00 0.00 C HETATM 611 CB3 23Y A 101 40.997 46.088 6.443 1.00 0.00 C HETATM 612 OB3 23Y A 101 41.292 46.121 7.779 1.00 0.00 O HETATM 613 CB4 23Y A 101 39.677 45.959 6.027 1.00 0.00 C HETATM 614 CB5 23Y A 101 39.380 45.894 4.667 1.00 0.00 C HETATM 615 CB6 23Y A 101 40.402 45.972 3.712 1.00 0.00 C HETATM 616 CC1 23Y A 101 37.671 43.846 1.005 1.00 0.00 C HETATM 617 CC2 23Y A 101 36.502 43.109 1.181 1.00 0.00 C HETATM 618 OC2 23Y A 101 35.414 43.333 0.381 1.00 0.00 O HETATM 619 CC3 23Y A 101 36.435 42.135 2.171 1.00 0.00 C HETATM 620 CC4 23Y A 101 37.536 41.888 2.983 1.00 0.00 C HETATM 621 OC4 23Y A 101 37.452 40.942 3.967 1.00 0.00 O HETATM 622 CC5 23Y A 101 38.710 42.617 2.807 1.00 0.00 C HETATM 623 CC6 23Y A 101 38.793 43.603 1.813 1.00 0.00 C HETATM 624 CD1 23Y A 101 40.454 42.334 -0.856 1.00 0.00 C HETATM 625 CD2 23Y A 101 40.531 41.410 -1.837 1.00 0.00 C HETATM 626 CE1 23Y A 101 39.202 37.981 -0.676 1.00 0.00 C HETATM 627 CE2 23Y A 101 39.410 37.222 -1.825 1.00 0.00 C HETATM 628 OE2 23Y A 101 39.058 35.899 -1.837 1.00 0.00 O HETATM 629 CE3 23Y A 101 39.971 37.807 -2.955 1.00 0.00 C HETATM 630 CE4 23Y A 101 40.326 39.153 -2.940 1.00 0.00 C HETATM 631 CE5 23Y A 101 40.124 39.933 -1.790 1.00 0.00 C HETATM 632 CE6 23Y A 101 39.555 39.327 -0.658 1.00 0.00 C HETATM 633 CF5 23Y A 101 42.029 49.761 -4.069 1.00 0.00 C HETATM 634 OF 23Y A 101 41.727 48.388 -3.673 1.00 0.00 O HETATM 635 CF1 23Y A 101 42.846 47.453 -3.677 1.00 0.00 C HETATM 636 OF1 23Y A 101 42.388 46.118 -3.327 1.00 0.00 O HETATM 637 CF2 23Y A 101 43.459 47.382 -5.102 1.00 0.00 C HETATM 638 OF2 23Y A 101 44.659 46.609 -5.072 1.00 0.00 O HETATM 639 CF3 23Y A 101 43.772 48.788 -5.674 1.00 0.00 C HETATM 640 OF3 23Y A 101 44.084 48.659 -7.059 1.00 0.00 O HETATM 641 CF4 23Y A 101 42.587 49.774 -5.521 1.00 0.00 C HETATM 642 OF4 23Y A 101 43.030 51.089 -5.859 1.00 0.00 O HETATM 643 CF6 23Y A 101 40.749 50.601 -3.921 1.00 0.00 C HETATM 644 OF6 23Y A 101 40.330 50.630 -2.557 1.00 0.00 O HETATM 0 HOF4 23Y A 101 43.382 51.091 -6.774 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 44.436 49.510 -7.396 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 45.042 46.565 -5.973 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 39.267 35.513 -2.713 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 37.871 40.111 3.659 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 34.687 42.730 0.641 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 41.828 46.918 7.976 1.00 0.00 H new HETATM 0 HF62 23Y A 101 40.929 51.616 -4.275 1.00 0.00 H new HETATM 0 HF61 23Y A 101 39.957 50.183 -4.543 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 42.025 47.584 -1.014 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 41.559 43.772 -2.936 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 40.763 43.690 2.169 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 39.019 46.197 2.166 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 39.515 51.169 -2.476 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 42.797 50.196 -3.430 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 41.785 49.465 -6.191 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 44.611 49.193 -5.109 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 42.720 46.913 -5.752 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 43.584 47.799 -2.953 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 39.388 39.917 0.243 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 40.765 39.606 -3.829 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 40.133 37.211 -3.853 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 38.763 37.521 0.209 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 40.935 41.760 -2.787 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 40.060 41.981 0.097 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 39.570 42.420 3.446 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 35.517 41.564 2.311 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 37.715 44.616 0.235 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 38.345 45.782 4.344 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 38.875 45.909 6.764 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 43.052 46.301 5.834 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 42.529 46.204 3.412 1.00 0.00 H new HETATM 677 CG1 23Y A 102 64.026 57.881 -7.617 1.00 0.00 C HETATM 678 CG9 23Y A 102 65.265 57.664 -6.999 1.00 0.00 C HETATM 679 CG8 23Y A 102 65.560 56.434 -6.425 1.00 0.00 C HETATM 680 OG2 23Y A 102 63.612 59.046 -8.205 1.00 0.00 O HETATM 681 CG3 23Y A 102 62.358 58.753 -8.880 1.00 0.00 C HETATM 682 CG5 23Y A 102 63.056 56.839 -7.644 1.00 0.00 C HETATM 683 CG6 23Y A 102 63.335 55.567 -7.023 1.00 0.00 C HETATM 684 CG7 23Y A 102 64.607 55.400 -6.444 1.00 0.00 C HETATM 685 CG4 23Y A 102 61.798 57.405 -8.309 1.00 0.00 C HETATM 686 CB1 23Y A 102 60.529 60.196 -9.921 1.00 0.00 C HETATM 687 CB2 23Y A 102 59.631 61.261 -9.887 1.00 0.00 C HETATM 688 CB3 23Y A 102 59.559 62.076 -8.761 1.00 0.00 C HETATM 689 OB3 23Y A 102 58.675 63.121 -8.737 1.00 0.00 O HETATM 690 CB4 23Y A 102 60.382 61.829 -7.666 1.00 0.00 C HETATM 691 CB5 23Y A 102 61.279 60.763 -7.696 1.00 0.00 C HETATM 692 CB6 23Y A 102 61.363 59.937 -8.825 1.00 0.00 C HETATM 693 CC1 23Y A 102 59.654 56.505 -9.342 1.00 0.00 C HETATM 694 CC2 23Y A 102 58.952 55.746 -10.275 1.00 0.00 C HETATM 695 OC2 23Y A 102 57.584 55.707 -10.245 1.00 0.00 O HETATM 696 CC3 23Y A 102 59.639 55.027 -11.247 1.00 0.00 C HETATM 697 CC4 23Y A 102 61.029 55.067 -11.292 1.00 0.00 C HETATM 698 OC4 23Y A 102 61.707 54.358 -12.247 1.00 0.00 O HETATM 699 CC5 23Y A 102 61.734 55.828 -10.365 1.00 0.00 C HETATM 700 CC6 23Y A 102 61.054 56.549 -9.372 1.00 0.00 C HETATM 701 CD1 23Y A 102 62.262 54.462 -6.977 1.00 0.00 C HETATM 702 CD2 23Y A 102 62.349 53.215 -6.472 1.00 0.00 C HETATM 703 CE1 23Y A 102 59.072 51.230 -6.961 1.00 0.00 C HETATM 704 CE2 23Y A 102 59.408 50.023 -6.352 1.00 0.00 C HETATM 705 OE2 23Y A 102 58.497 49.000 -6.313 1.00 0.00 O HETATM 706 CE3 23Y A 102 60.668 49.856 -5.788 1.00 0.00 C HETATM 707 CE4 23Y A 102 61.597 50.892 -5.835 1.00 0.00 C HETATM 708 CE5 23Y A 102 61.277 52.115 -6.444 1.00 0.00 C HETATM 709 CE6 23Y A 102 59.998 52.271 -7.007 1.00 0.00 C HETATM 710 CF5 23Y A 102 67.185 53.700 -3.267 1.00 0.00 C HETATM 711 OF 23Y A 102 66.654 54.808 -4.053 1.00 0.00 O HETATM 712 CF1 23Y A 102 67.430 55.211 -5.224 1.00 0.00 C HETATM 713 OF1 23Y A 102 66.825 56.373 -5.842 1.00 0.00 O HETATM 714 CF2 23Y A 102 68.865 55.605 -4.788 1.00 0.00 C HETATM 715 OF2 23Y A 102 69.691 55.837 -5.926 1.00 0.00 O HETATM 716 CF3 23Y A 102 69.522 54.511 -3.917 1.00 0.00 C HETATM 717 OF3 23Y A 102 70.755 55.018 -3.413 1.00 0.00 O HETATM 718 CF4 23Y A 102 68.609 54.058 -2.747 1.00 0.00 C HETATM 719 OF4 23Y A 102 69.203 52.924 -2.116 1.00 0.00 O HETATM 720 CF6 23Y A 102 66.183 53.413 -2.136 1.00 0.00 C HETATM 721 OF6 23Y A 102 64.905 53.112 -2.687 1.00 0.00 O HETATM 0 HOF4 23Y A 102 70.098 53.160 -1.795 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 71.260 54.291 -2.992 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 70.626 55.657 -5.694 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 58.688 48.421 -5.546 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 62.671 54.499 -12.136 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 57.257 55.131 -10.968 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 58.747 63.591 -7.880 1.00 0.00 H new HETATM 0 HF62 23Y A 102 66.534 52.577 -1.531 1.00 0.00 H new HETATM 0 HF61 23Y A 102 66.110 54.277 -1.475 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 66.002 58.466 -6.969 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 64.861 54.439 -5.996 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 60.980 57.475 -7.592 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 62.528 58.621 -9.949 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 64.767 53.640 -3.501 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 67.299 52.795 -3.864 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 68.509 54.872 -2.029 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 69.691 53.631 -4.537 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 68.774 56.518 -4.199 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 67.455 54.377 -5.925 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 59.728 53.214 -7.483 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 62.584 50.751 -5.394 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 60.929 48.913 -5.308 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 58.084 51.361 -7.402 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 63.307 52.952 -6.024 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 61.299 54.725 -7.414 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 62.822 55.864 -10.411 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 59.088 54.431 -11.975 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 59.111 57.069 -8.583 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 61.920 60.570 -6.835 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 60.325 62.469 -6.786 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 58.985 61.456 -10.743 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 60.583 59.561 -10.805 1.00 0.00 H new