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 15 GLN : amide:sc= -0.0843 K(o=0.76,f=-2.6) USER MOD Set 1.2: A 101 23Y OB3 : rot 163:sc= 0.844 USER MOD Set 2.1: A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 ASP N :NH3+ -146:sc= 0.542 (180deg=0.0404) 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 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 OC2 : rot -5:sc= 1.85 USER MOD Single : A 101 23Y OC4 : 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 -160:sc= 0 USER MOD Single : A 101 23Y OF4 : rot 180:sc= 0 USER MOD Single : A 101 23Y OF6 : rot -27:sc= -0.0203 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 OE2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF2 : rot 180:sc= 0 USER MOD Single : A 102 23Y OF3 : rot -170:sc= 0 USER MOD Single : A 102 23Y OF4 : rot -31:sc= 0.807 USER MOD Single : A 102 23Y OF6 : rot 180:sc= 0.733 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 65.305 77.920 11.630 1.00 0.00 N ATOM 2 CA ASP A 1 65.594 77.110 10.423 1.00 0.00 C ATOM 3 C ASP A 1 66.482 75.874 10.795 1.00 0.00 C ATOM 4 O ASP A 1 67.631 76.026 11.216 1.00 0.00 O ATOM 5 CB ASP A 1 66.159 78.045 9.323 1.00 0.00 C ATOM 6 CG ASP A 1 67.487 78.739 9.618 1.00 0.00 C ATOM 7 OD1 ASP A 1 67.590 79.358 10.700 1.00 0.00 O ATOM 8 OD2 ASP A 1 68.413 78.656 8.788 1.00 0.00 O ATOM 0 H1 ASP A 1 64.353 78.332 11.552 1.00 0.00 H new ATOM 0 H2 ASP A 1 65.352 77.314 12.474 1.00 0.00 H new ATOM 0 H3 ASP A 1 66.007 78.683 11.712 1.00 0.00 H new ATOM 0 HA ASP A 1 64.691 76.667 10.003 1.00 0.00 H new ATOM 0 HB2 ASP A 1 66.277 77.461 8.410 1.00 0.00 H new ATOM 0 HB3 ASP A 1 65.414 78.813 9.116 1.00 0.00 H new ATOM 15 N ALA A 2 65.928 74.652 10.700 1.00 0.00 N ATOM 16 CA ALA A 2 66.667 73.403 11.030 1.00 0.00 C ATOM 17 C ALA A 2 67.585 72.862 9.884 1.00 0.00 C ATOM 18 O ALA A 2 68.790 72.718 10.107 1.00 0.00 O ATOM 19 CB ALA A 2 65.617 72.392 11.534 1.00 0.00 C ATOM 0 H ALA A 2 64.967 74.494 10.397 1.00 0.00 H new ATOM 0 HA ALA A 2 67.401 73.604 11.810 1.00 0.00 H new ATOM 0 HB1 ALA A 2 66.109 71.454 11.791 1.00 0.00 H new ATOM 0 HB2 ALA A 2 65.119 72.794 12.416 1.00 0.00 H new ATOM 0 HB3 ALA A 2 64.880 72.213 10.751 1.00 0.00 H new ATOM 25 N GLU A 3 67.041 72.566 8.686 1.00 0.00 N ATOM 26 CA GLU A 3 67.844 72.122 7.510 1.00 0.00 C ATOM 27 C GLU A 3 67.217 72.743 6.227 1.00 0.00 C ATOM 28 O GLU A 3 66.189 72.274 5.725 1.00 0.00 O ATOM 29 CB GLU A 3 67.908 70.576 7.390 1.00 0.00 C ATOM 30 CG GLU A 3 68.750 69.851 8.466 1.00 0.00 C ATOM 31 CD GLU A 3 68.814 68.347 8.270 1.00 0.00 C ATOM 32 OE1 GLU A 3 69.563 67.890 7.380 1.00 0.00 O ATOM 33 OE2 GLU A 3 68.122 67.618 9.011 1.00 0.00 O ATOM 0 H GLU A 3 66.040 72.625 8.499 1.00 0.00 H new ATOM 0 HA GLU A 3 68.871 72.464 7.639 1.00 0.00 H new ATOM 0 HB2 GLU A 3 66.891 70.185 7.427 1.00 0.00 H new ATOM 0 HB3 GLU A 3 68.311 70.323 6.409 1.00 0.00 H new ATOM 0 HG2 GLU A 3 69.763 70.254 8.457 1.00 0.00 H new ATOM 0 HG3 GLU A 3 68.331 70.064 9.449 1.00 0.00 H new ATOM 40 N PHE A 4 67.818 73.832 5.717 1.00 0.00 N ATOM 41 CA PHE A 4 67.259 74.600 4.569 1.00 0.00 C ATOM 42 C PHE A 4 68.452 75.140 3.721 1.00 0.00 C ATOM 43 O PHE A 4 69.301 75.886 4.220 1.00 0.00 O ATOM 44 CB PHE A 4 66.325 75.755 5.047 1.00 0.00 C ATOM 45 CG PHE A 4 65.024 75.328 5.761 1.00 0.00 C ATOM 46 CD1 PHE A 4 63.868 75.023 5.032 1.00 0.00 C ATOM 47 CD2 PHE A 4 65.007 75.193 7.153 1.00 0.00 C ATOM 48 CE1 PHE A 4 62.713 74.601 5.690 1.00 0.00 C ATOM 49 CE2 PHE A 4 63.853 74.767 7.807 1.00 0.00 C ATOM 50 CZ PHE A 4 62.707 74.477 7.077 1.00 0.00 C ATOM 0 H PHE A 4 68.695 74.209 6.077 1.00 0.00 H new ATOM 0 HA PHE A 4 66.638 73.945 3.957 1.00 0.00 H new ATOM 0 HB2 PHE A 4 66.891 76.397 5.722 1.00 0.00 H new ATOM 0 HB3 PHE A 4 66.058 76.360 4.181 1.00 0.00 H new ATOM 0 HD1 PHE A 4 63.871 75.115 3.956 1.00 0.00 H new ATOM 0 HD2 PHE A 4 65.895 75.421 7.725 1.00 0.00 H new ATOM 0 HE1 PHE A 4 61.823 74.370 5.124 1.00 0.00 H new ATOM 0 HE2 PHE A 4 63.849 74.662 8.882 1.00 0.00 H new ATOM 0 HZ PHE A 4 61.810 74.155 7.586 1.00 0.00 H new ATOM 60 N ARG A 5 68.521 74.749 2.439 1.00 0.00 N ATOM 61 CA ARG A 5 69.569 75.226 1.491 1.00 0.00 C ATOM 62 C ARG A 5 68.874 75.620 0.150 1.00 0.00 C ATOM 63 O ARG A 5 68.139 74.820 -0.439 1.00 0.00 O ATOM 64 CB ARG A 5 70.659 74.135 1.269 1.00 0.00 C ATOM 65 CG ARG A 5 71.649 73.932 2.449 1.00 0.00 C ATOM 66 CD ARG A 5 72.735 72.857 2.215 1.00 0.00 C ATOM 67 NE ARG A 5 72.189 71.483 2.404 1.00 0.00 N ATOM 68 CZ ARG A 5 72.892 70.351 2.318 1.00 0.00 C ATOM 69 NH1 ARG A 5 74.171 70.305 2.033 1.00 0.00 N ATOM 70 NH2 ARG A 5 72.275 69.224 2.533 1.00 0.00 N ATOM 0 H ARG A 5 67.859 74.095 2.020 1.00 0.00 H new ATOM 0 HA ARG A 5 70.077 76.096 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 5 70.163 73.186 1.066 1.00 0.00 H new ATOM 0 HB3 ARG A 5 71.231 74.393 0.378 1.00 0.00 H new ATOM 0 HG2 ARG A 5 72.140 74.882 2.659 1.00 0.00 H new ATOM 0 HG3 ARG A 5 71.080 73.664 3.339 1.00 0.00 H new ATOM 0 HD2 ARG A 5 73.135 72.956 1.206 1.00 0.00 H new ATOM 0 HD3 ARG A 5 73.564 73.019 2.904 1.00 0.00 H new ATOM 0 HE ARG A 5 71.195 71.401 2.617 1.00 0.00 H new ATOM 0 HH11 ARG A 5 74.687 71.168 1.862 1.00 0.00 H new ATOM 0 HH12 ARG A 5 74.650 69.406 1.983 1.00 0.00 H new ATOM 0 HH21 ARG A 5 71.281 69.222 2.760 1.00 0.00 H new ATOM 0 HH22 ARG A 5 72.786 68.343 2.474 1.00 0.00 H new ATOM 84 N HIS A 6 69.104 76.857 -0.325 1.00 0.00 N ATOM 85 CA HIS A 6 68.569 77.329 -1.631 1.00 0.00 C ATOM 86 C HIS A 6 69.569 77.009 -2.789 1.00 0.00 C ATOM 87 O HIS A 6 70.719 77.462 -2.770 1.00 0.00 O ATOM 88 CB HIS A 6 68.276 78.849 -1.496 1.00 0.00 C ATOM 89 CG HIS A 6 67.441 79.437 -2.634 1.00 0.00 C ATOM 90 ND1 HIS A 6 66.052 79.446 -2.638 1.00 0.00 N ATOM 91 CD2 HIS A 6 67.948 80.037 -3.800 1.00 0.00 C ATOM 92 CE1 HIS A 6 65.842 80.068 -3.842 1.00 0.00 C ATOM 93 NE2 HIS A 6 66.908 80.462 -4.608 1.00 0.00 N ATOM 0 H HIS A 6 69.657 77.555 0.172 1.00 0.00 H new ATOM 0 HA HIS A 6 67.645 76.809 -1.886 1.00 0.00 H new ATOM 0 HB2 HIS A 6 67.757 79.024 -0.554 1.00 0.00 H new ATOM 0 HB3 HIS A 6 69.223 79.385 -1.443 1.00 0.00 H new ATOM 0 HD2 HIS A 6 68.997 80.150 -4.032 1.00 0.00 H new ATOM 0 HE1 HIS A 6 64.835 80.248 -4.187 1.00 0.00 H new ATOM 0 HE2 HIS A 6 66.929 80.933 -5.513 1.00 0.00 H new ATOM 101 N ASP A 7 69.099 76.267 -3.803 1.00 0.00 N ATOM 102 CA ASP A 7 69.924 75.867 -4.976 1.00 0.00 C ATOM 103 C ASP A 7 69.150 76.229 -6.282 1.00 0.00 C ATOM 104 O ASP A 7 68.008 75.803 -6.498 1.00 0.00 O ATOM 105 CB ASP A 7 70.257 74.351 -4.923 1.00 0.00 C ATOM 106 CG ASP A 7 71.288 73.947 -3.868 1.00 0.00 C ATOM 107 OD1 ASP A 7 72.496 73.950 -4.187 1.00 0.00 O ATOM 108 OD2 ASP A 7 70.899 73.615 -2.727 1.00 0.00 O ATOM 0 H ASP A 7 68.140 75.923 -3.843 1.00 0.00 H new ATOM 0 HA ASP A 7 70.871 76.406 -4.959 1.00 0.00 H new ATOM 0 HB2 ASP A 7 69.335 73.799 -4.737 1.00 0.00 H new ATOM 0 HB3 ASP A 7 70.622 74.041 -5.902 1.00 0.00 H new ATOM 113 N SER A 8 69.786 77.012 -7.170 1.00 0.00 N ATOM 114 CA SER A 8 69.191 77.390 -8.479 1.00 0.00 C ATOM 115 C SER A 8 69.389 76.289 -9.570 1.00 0.00 C ATOM 116 O SER A 8 70.490 75.762 -9.760 1.00 0.00 O ATOM 117 CB SER A 8 69.823 78.731 -8.912 1.00 0.00 C ATOM 118 OG SER A 8 69.203 79.229 -10.098 1.00 0.00 O ATOM 0 H SER A 8 70.716 77.400 -7.011 1.00 0.00 H new ATOM 0 HA SER A 8 68.112 77.494 -8.366 1.00 0.00 H new ATOM 0 HB2 SER A 8 69.721 79.461 -8.109 1.00 0.00 H new ATOM 0 HB3 SER A 8 70.891 78.595 -9.085 1.00 0.00 H new ATOM 0 HG SER A 8 69.618 80.079 -10.352 1.00 0.00 H new ATOM 124 N GLY A 9 68.320 75.992 -10.322 1.00 0.00 N ATOM 125 CA GLY A 9 68.379 75.001 -11.427 1.00 0.00 C ATOM 126 C GLY A 9 67.190 75.127 -12.386 1.00 0.00 C ATOM 127 O GLY A 9 67.290 75.800 -13.413 1.00 0.00 O ATOM 0 H GLY A 9 67.402 76.418 -10.193 1.00 0.00 H new ATOM 0 HA2 GLY A 9 69.307 75.135 -11.983 1.00 0.00 H new ATOM 0 HA3 GLY A 9 68.400 73.995 -11.009 1.00 0.00 H new ATOM 131 N TYR A 10 66.065 74.489 -12.036 1.00 0.00 N ATOM 132 CA TYR A 10 64.810 74.581 -12.831 1.00 0.00 C ATOM 133 C TYR A 10 63.929 75.757 -12.314 1.00 0.00 C ATOM 134 O TYR A 10 63.455 75.745 -11.172 1.00 0.00 O ATOM 135 CB TYR A 10 64.039 73.234 -12.777 1.00 0.00 C ATOM 136 CG TYR A 10 64.708 72.078 -13.537 1.00 0.00 C ATOM 137 CD1 TYR A 10 64.461 71.894 -14.902 1.00 0.00 C ATOM 138 CD2 TYR A 10 65.569 71.201 -12.871 1.00 0.00 C ATOM 139 CE1 TYR A 10 65.054 70.833 -15.585 1.00 0.00 C ATOM 140 CE2 TYR A 10 66.166 70.147 -13.558 1.00 0.00 C ATOM 141 CZ TYR A 10 65.899 69.956 -14.909 1.00 0.00 C ATOM 142 OH TYR A 10 66.451 68.890 -15.566 1.00 0.00 O ATOM 0 H TYR A 10 65.988 73.900 -11.207 1.00 0.00 H new ATOM 0 HA TYR A 10 65.063 74.782 -13.872 1.00 0.00 H new ATOM 0 HB2 TYR A 10 63.918 72.942 -11.734 1.00 0.00 H new ATOM 0 HB3 TYR A 10 63.039 73.387 -13.183 1.00 0.00 H new ATOM 0 HD1 TYR A 10 63.809 72.576 -15.428 1.00 0.00 H new ATOM 0 HD2 TYR A 10 65.772 71.341 -11.820 1.00 0.00 H new ATOM 0 HE1 TYR A 10 64.858 70.691 -16.638 1.00 0.00 H new ATOM 0 HE2 TYR A 10 66.837 69.477 -13.041 1.00 0.00 H new ATOM 0 HH TYR A 10 67.015 68.381 -14.947 1.00 0.00 H new ATOM 152 N GLU A 11 63.694 76.758 -13.177 1.00 0.00 N ATOM 153 CA GLU A 11 62.840 77.929 -12.843 1.00 0.00 C ATOM 154 C GLU A 11 61.372 77.669 -13.323 1.00 0.00 C ATOM 155 O GLU A 11 60.958 78.078 -14.412 1.00 0.00 O ATOM 156 CB GLU A 11 63.550 79.170 -13.448 1.00 0.00 C ATOM 157 CG GLU A 11 62.985 80.543 -13.007 1.00 0.00 C ATOM 158 CD GLU A 11 63.714 81.717 -13.641 1.00 0.00 C ATOM 159 OE1 GLU A 11 63.322 82.138 -14.750 1.00 0.00 O ATOM 160 OE2 GLU A 11 64.674 82.229 -13.028 1.00 0.00 O ATOM 0 H GLU A 11 64.083 76.787 -14.120 1.00 0.00 H new ATOM 0 HA GLU A 11 62.731 78.108 -11.773 1.00 0.00 H new ATOM 0 HB2 GLU A 11 64.606 79.129 -13.181 1.00 0.00 H new ATOM 0 HB3 GLU A 11 63.493 79.105 -14.535 1.00 0.00 H new ATOM 0 HG2 GLU A 11 61.928 80.595 -13.268 1.00 0.00 H new ATOM 0 HG3 GLU A 11 63.050 80.625 -11.922 1.00 0.00 H new ATOM 167 N VAL A 12 60.599 76.947 -12.493 1.00 0.00 N ATOM 168 CA VAL A 12 59.164 76.624 -12.761 1.00 0.00 C ATOM 169 C VAL A 12 58.418 76.664 -11.387 1.00 0.00 C ATOM 170 O VAL A 12 58.655 75.824 -10.514 1.00 0.00 O ATOM 171 CB VAL A 12 58.899 75.291 -13.560 1.00 0.00 C ATOM 172 CG1 VAL A 12 59.289 75.387 -15.052 1.00 0.00 C ATOM 173 CG2 VAL A 12 59.517 73.996 -12.980 1.00 0.00 C ATOM 0 H VAL A 12 60.942 76.564 -11.612 1.00 0.00 H new ATOM 0 HA VAL A 12 58.772 77.375 -13.447 1.00 0.00 H new ATOM 0 HB VAL A 12 57.819 75.198 -13.449 1.00 0.00 H new ATOM 0 HG11 VAL A 12 59.082 74.437 -15.544 1.00 0.00 H new ATOM 0 HG12 VAL A 12 58.709 76.177 -15.529 1.00 0.00 H new ATOM 0 HG13 VAL A 12 60.352 75.615 -15.136 1.00 0.00 H new ATOM 0 HG21 VAL A 12 59.262 73.152 -13.621 1.00 0.00 H new ATOM 0 HG22 VAL A 12 60.601 74.100 -12.932 1.00 0.00 H new ATOM 0 HG23 VAL A 12 59.124 73.822 -11.978 1.00 0.00 H new ATOM 183 N HIS A 13 57.527 77.652 -11.180 1.00 0.00 N ATOM 184 CA HIS A 13 56.777 77.806 -9.894 1.00 0.00 C ATOM 185 C HIS A 13 55.550 76.844 -9.742 1.00 0.00 C ATOM 186 O HIS A 13 55.510 76.049 -8.800 1.00 0.00 O ATOM 187 CB HIS A 13 56.496 79.313 -9.608 1.00 0.00 C ATOM 188 CG HIS A 13 55.516 80.059 -10.523 1.00 0.00 C ATOM 189 ND1 HIS A 13 54.156 80.165 -10.263 1.00 0.00 N ATOM 190 CD2 HIS A 13 55.842 80.697 -11.732 1.00 0.00 C ATOM 191 CE1 HIS A 13 53.771 80.861 -11.380 1.00 0.00 C ATOM 192 NE2 HIS A 13 54.703 81.221 -12.316 1.00 0.00 N ATOM 0 H HIS A 13 57.301 78.360 -11.878 1.00 0.00 H new ATOM 0 HA HIS A 13 57.422 77.458 -9.087 1.00 0.00 H new ATOM 0 HB2 HIS A 13 56.123 79.393 -8.587 1.00 0.00 H new ATOM 0 HB3 HIS A 13 57.449 79.841 -9.642 1.00 0.00 H new ATOM 0 HD2 HIS A 13 56.837 80.768 -12.145 1.00 0.00 H new ATOM 0 HE1 HIS A 13 52.733 81.125 -11.521 1.00 0.00 H new ATOM 0 HE2 HIS A 13 54.590 81.730 -13.193 1.00 0.00 H new ATOM 200 N HIS A 14 54.571 76.902 -10.663 1.00 0.00 N ATOM 201 CA HIS A 14 53.396 75.997 -10.666 1.00 0.00 C ATOM 202 C HIS A 14 53.635 74.872 -11.721 1.00 0.00 C ATOM 203 O HIS A 14 53.571 75.106 -12.934 1.00 0.00 O ATOM 204 CB HIS A 14 52.134 76.859 -10.939 1.00 0.00 C ATOM 205 CG HIS A 14 50.810 76.127 -10.719 1.00 0.00 C ATOM 206 ND1 HIS A 14 50.110 76.134 -9.523 1.00 0.00 N ATOM 207 CD2 HIS A 14 50.147 75.349 -11.678 1.00 0.00 C ATOM 208 CE1 HIS A 14 49.048 75.344 -9.885 1.00 0.00 C ATOM 209 NE2 HIS A 14 48.965 74.843 -11.159 1.00 0.00 N ATOM 0 H HIS A 14 54.568 77.576 -11.428 1.00 0.00 H new ATOM 0 HA HIS A 14 53.247 75.496 -9.709 1.00 0.00 H new ATOM 0 HB2 HIS A 14 52.162 77.737 -10.293 1.00 0.00 H new ATOM 0 HB3 HIS A 14 52.170 77.219 -11.967 1.00 0.00 H new ATOM 0 HD2 HIS A 14 50.506 75.169 -12.680 1.00 0.00 H new ATOM 0 HE1 HIS A 14 48.276 75.116 -9.165 1.00 0.00 H new ATOM 0 HE2 HIS A 14 48.245 74.267 -11.596 1.00 0.00 H new ATOM 217 N GLN A 15 53.897 73.646 -11.248 1.00 0.00 N ATOM 218 CA GLN A 15 54.132 72.468 -12.123 1.00 0.00 C ATOM 219 C GLN A 15 52.798 71.787 -12.571 1.00 0.00 C ATOM 220 O GLN A 15 51.911 71.514 -11.754 1.00 0.00 O ATOM 221 CB GLN A 15 55.148 71.491 -11.453 1.00 0.00 C ATOM 222 CG GLN A 15 54.770 70.744 -10.140 1.00 0.00 C ATOM 223 CD GLN A 15 54.725 71.613 -8.876 1.00 0.00 C ATOM 224 OE1 GLN A 15 55.737 72.010 -8.314 1.00 0.00 O ATOM 225 NE2 GLN A 15 53.562 71.986 -8.406 1.00 0.00 N ATOM 0 H GLN A 15 53.954 73.433 -10.252 1.00 0.00 H new ATOM 0 HA GLN A 15 54.590 72.809 -13.052 1.00 0.00 H new ATOM 0 HB2 GLN A 15 55.403 70.733 -12.194 1.00 0.00 H new ATOM 0 HB3 GLN A 15 56.057 72.058 -11.251 1.00 0.00 H new ATOM 0 HG2 GLN A 15 53.794 70.279 -10.275 1.00 0.00 H new ATOM 0 HG3 GLN A 15 55.487 69.939 -9.981 1.00 0.00 H new ATOM 0 HE21 GLN A 15 52.704 71.668 -8.857 1.00 0.00 H new ATOM 0 HE22 GLN A 15 53.514 72.594 -7.589 1.00 0.00 H new ATOM 234 N LYS A 16 52.670 71.488 -13.878 1.00 0.00 N ATOM 235 CA LYS A 16 51.514 70.709 -14.417 1.00 0.00 C ATOM 236 C LYS A 16 51.857 69.175 -14.411 1.00 0.00 C ATOM 237 O LYS A 16 52.149 68.560 -15.440 1.00 0.00 O ATOM 238 CB LYS A 16 51.122 71.277 -15.816 1.00 0.00 C ATOM 239 CG LYS A 16 50.464 72.687 -15.872 1.00 0.00 C ATOM 240 CD LYS A 16 48.945 72.713 -15.557 1.00 0.00 C ATOM 241 CE LYS A 16 48.244 74.077 -15.761 1.00 0.00 C ATOM 242 NZ LYS A 16 48.498 75.014 -14.633 1.00 0.00 N ATOM 0 H LYS A 16 53.347 71.769 -14.588 1.00 0.00 H new ATOM 0 HA LYS A 16 50.633 70.817 -13.784 1.00 0.00 H new ATOM 0 HB2 LYS A 16 52.022 71.303 -16.430 1.00 0.00 H new ATOM 0 HB3 LYS A 16 50.437 70.570 -16.284 1.00 0.00 H new ATOM 0 HG2 LYS A 16 50.978 73.340 -15.166 1.00 0.00 H new ATOM 0 HG3 LYS A 16 50.621 73.106 -16.866 1.00 0.00 H new ATOM 0 HD2 LYS A 16 48.449 71.972 -16.184 1.00 0.00 H new ATOM 0 HD3 LYS A 16 48.801 72.402 -14.522 1.00 0.00 H new ATOM 0 HE2 LYS A 16 48.592 74.527 -16.691 1.00 0.00 H new ATOM 0 HE3 LYS A 16 47.170 73.920 -15.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 48.009 75.914 -14.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 48.142 74.597 -13.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 49.520 75.186 -14.548 1.00 0.00 H new ATOM 256 N LEU A 17 51.838 68.584 -13.205 1.00 0.00 N ATOM 257 CA LEU A 17 52.177 67.157 -12.939 1.00 0.00 C ATOM 258 C LEU A 17 51.612 66.875 -11.514 1.00 0.00 C ATOM 259 O LEU A 17 51.929 67.600 -10.561 1.00 0.00 O ATOM 260 CB LEU A 17 53.715 66.879 -13.038 1.00 0.00 C ATOM 261 CG LEU A 17 54.178 65.390 -13.097 1.00 0.00 C ATOM 262 CD1 LEU A 17 55.583 65.279 -13.721 1.00 0.00 C ATOM 263 CD2 LEU A 17 54.224 64.682 -11.727 1.00 0.00 C ATOM 0 H LEU A 17 51.581 69.091 -12.358 1.00 0.00 H new ATOM 0 HA LEU A 17 51.742 66.492 -13.685 1.00 0.00 H new ATOM 0 HB2 LEU A 17 54.091 67.383 -13.928 1.00 0.00 H new ATOM 0 HB3 LEU A 17 54.197 67.347 -12.179 1.00 0.00 H new ATOM 0 HG LEU A 17 53.423 64.894 -13.707 1.00 0.00 H new ATOM 0 HD11 LEU A 17 55.886 64.232 -13.752 1.00 0.00 H new ATOM 0 HD12 LEU A 17 55.564 65.682 -14.734 1.00 0.00 H new ATOM 0 HD13 LEU A 17 56.294 65.845 -13.119 1.00 0.00 H new ATOM 0 HD21 LEU A 17 54.556 63.652 -11.861 1.00 0.00 H new ATOM 0 HD22 LEU A 17 54.919 65.205 -11.070 1.00 0.00 H new ATOM 0 HD23 LEU A 17 53.230 64.688 -11.281 1.00 0.00 H new ATOM 275 N VAL A 18 50.782 65.826 -11.350 1.00 0.00 N ATOM 276 CA VAL A 18 50.202 65.459 -10.019 1.00 0.00 C ATOM 277 C VAL A 18 51.284 64.855 -9.045 1.00 0.00 C ATOM 278 O VAL A 18 51.511 63.644 -8.980 1.00 0.00 O ATOM 279 CB VAL A 18 48.874 64.648 -10.231 1.00 0.00 C ATOM 280 CG1 VAL A 18 49.022 63.210 -10.782 1.00 0.00 C ATOM 281 CG2 VAL A 18 47.994 64.605 -8.963 1.00 0.00 C ATOM 0 H VAL A 18 50.492 65.213 -12.112 1.00 0.00 H new ATOM 0 HA VAL A 18 49.892 66.347 -9.468 1.00 0.00 H new ATOM 0 HB VAL A 18 48.388 65.226 -11.017 1.00 0.00 H new ATOM 0 HG11 VAL A 18 48.036 62.756 -10.884 1.00 0.00 H new ATOM 0 HG12 VAL A 18 49.509 63.242 -11.757 1.00 0.00 H new ATOM 0 HG13 VAL A 18 49.625 62.617 -10.094 1.00 0.00 H new ATOM 0 HG21 VAL A 18 47.090 64.032 -9.167 1.00 0.00 H new ATOM 0 HG22 VAL A 18 48.548 64.133 -8.152 1.00 0.00 H new ATOM 0 HG23 VAL A 18 47.723 65.620 -8.674 1.00 0.00 H new ATOM 291 N PHE A 19 51.986 65.747 -8.317 1.00 0.00 N ATOM 292 CA PHE A 19 53.096 65.373 -7.405 1.00 0.00 C ATOM 293 C PHE A 19 52.519 65.021 -6.001 1.00 0.00 C ATOM 294 O PHE A 19 51.893 65.857 -5.339 1.00 0.00 O ATOM 295 CB PHE A 19 54.118 66.549 -7.357 1.00 0.00 C ATOM 296 CG PHE A 19 55.466 66.222 -6.681 1.00 0.00 C ATOM 297 CD1 PHE A 19 55.636 66.408 -5.303 1.00 0.00 C ATOM 298 CD2 PHE A 19 56.537 65.737 -7.441 1.00 0.00 C ATOM 299 CE1 PHE A 19 56.853 66.105 -4.695 1.00 0.00 C ATOM 300 CE2 PHE A 19 57.755 65.439 -6.832 1.00 0.00 C ATOM 301 CZ PHE A 19 57.911 65.623 -5.460 1.00 0.00 C ATOM 0 H PHE A 19 51.802 66.750 -8.342 1.00 0.00 H new ATOM 0 HA PHE A 19 53.620 64.488 -7.765 1.00 0.00 H new ATOM 0 HB2 PHE A 19 54.313 66.882 -8.377 1.00 0.00 H new ATOM 0 HB3 PHE A 19 53.660 67.386 -6.831 1.00 0.00 H new ATOM 0 HD1 PHE A 19 54.819 66.789 -4.708 1.00 0.00 H new ATOM 0 HD2 PHE A 19 56.419 65.593 -8.505 1.00 0.00 H new ATOM 0 HE1 PHE A 19 56.975 66.244 -3.631 1.00 0.00 H new ATOM 0 HE2 PHE A 19 58.578 65.066 -7.424 1.00 0.00 H new ATOM 0 HZ PHE A 19 58.855 65.391 -4.989 1.00 0.00 H new ATOM 311 N PHE A 20 52.762 63.786 -5.544 1.00 0.00 N ATOM 312 CA PHE A 20 52.330 63.334 -4.196 1.00 0.00 C ATOM 313 C PHE A 20 53.505 63.549 -3.201 1.00 0.00 C ATOM 314 O PHE A 20 54.548 62.893 -3.307 1.00 0.00 O ATOM 315 CB PHE A 20 51.884 61.844 -4.235 1.00 0.00 C ATOM 316 CG PHE A 20 50.607 61.545 -5.041 1.00 0.00 C ATOM 317 CD1 PHE A 20 49.348 61.615 -4.434 1.00 0.00 C ATOM 318 CD2 PHE A 20 50.698 61.197 -6.393 1.00 0.00 C ATOM 319 CE1 PHE A 20 48.198 61.341 -5.171 1.00 0.00 C ATOM 320 CE2 PHE A 20 49.547 60.926 -7.129 1.00 0.00 C ATOM 321 CZ PHE A 20 48.298 60.997 -6.518 1.00 0.00 C ATOM 0 H PHE A 20 53.256 63.074 -6.082 1.00 0.00 H new ATOM 0 HA PHE A 20 51.470 63.917 -3.865 1.00 0.00 H new ATOM 0 HB2 PHE A 20 52.699 61.252 -4.650 1.00 0.00 H new ATOM 0 HB3 PHE A 20 51.732 61.503 -3.211 1.00 0.00 H new ATOM 0 HD1 PHE A 20 49.268 61.882 -3.391 1.00 0.00 H new ATOM 0 HD2 PHE A 20 51.666 61.138 -6.869 1.00 0.00 H new ATOM 0 HE1 PHE A 20 47.228 61.395 -4.698 1.00 0.00 H new ATOM 0 HE2 PHE A 20 49.623 60.661 -8.173 1.00 0.00 H new ATOM 0 HZ PHE A 20 47.406 60.785 -7.088 1.00 0.00 H new ATOM 331 N ALA A 21 53.334 64.446 -2.214 1.00 0.00 N ATOM 332 CA ALA A 21 54.340 64.635 -1.133 1.00 0.00 C ATOM 333 C ALA A 21 54.201 63.596 0.038 1.00 0.00 C ATOM 334 O ALA A 21 53.916 63.934 1.190 1.00 0.00 O ATOM 335 CB ALA A 21 54.237 66.117 -0.721 1.00 0.00 C ATOM 0 H ALA A 21 52.517 65.052 -2.135 1.00 0.00 H new ATOM 0 HA ALA A 21 55.351 64.424 -1.481 1.00 0.00 H new ATOM 0 HB1 ALA A 21 54.953 66.324 0.074 1.00 0.00 H new ATOM 0 HB2 ALA A 21 54.456 66.750 -1.581 1.00 0.00 H new ATOM 0 HB3 ALA A 21 53.228 66.326 -0.364 1.00 0.00 H new ATOM 341 N GLU A 22 54.442 62.318 -0.299 1.00 0.00 N ATOM 342 CA GLU A 22 54.399 61.163 0.639 1.00 0.00 C ATOM 343 C GLU A 22 55.253 59.987 0.053 1.00 0.00 C ATOM 344 O GLU A 22 55.353 59.809 -1.169 1.00 0.00 O ATOM 345 CB GLU A 22 52.948 60.742 1.041 1.00 0.00 C ATOM 346 CG GLU A 22 51.948 60.312 -0.066 1.00 0.00 C ATOM 347 CD GLU A 22 50.574 59.913 0.461 1.00 0.00 C ATOM 348 OE1 GLU A 22 49.702 60.796 0.599 1.00 0.00 O ATOM 349 OE2 GLU A 22 50.362 58.711 0.725 1.00 0.00 O ATOM 0 H GLU A 22 54.679 62.043 -1.252 1.00 0.00 H new ATOM 0 HA GLU A 22 54.847 61.471 1.584 1.00 0.00 H new ATOM 0 HB2 GLU A 22 53.030 59.916 1.747 1.00 0.00 H new ATOM 0 HB3 GLU A 22 52.501 61.578 1.579 1.00 0.00 H new ATOM 0 HG2 GLU A 22 51.830 61.133 -0.774 1.00 0.00 H new ATOM 0 HG3 GLU A 22 52.372 59.473 -0.618 1.00 0.00 H new ATOM 356 N ASP A 23 55.876 59.171 0.928 1.00 0.00 N ATOM 357 CA ASP A 23 56.696 58.000 0.498 1.00 0.00 C ATOM 358 C ASP A 23 55.783 56.834 -0.023 1.00 0.00 C ATOM 359 O ASP A 23 55.185 56.073 0.745 1.00 0.00 O ATOM 360 CB ASP A 23 57.638 57.607 1.668 1.00 0.00 C ATOM 361 CG ASP A 23 58.763 56.633 1.289 1.00 0.00 C ATOM 362 OD1 ASP A 23 58.528 55.406 1.283 1.00 0.00 O ATOM 363 OD2 ASP A 23 59.883 57.100 0.994 1.00 0.00 O ATOM 0 H ASP A 23 55.832 59.295 1.940 1.00 0.00 H new ATOM 0 HA ASP A 23 57.326 58.254 -0.355 1.00 0.00 H new ATOM 0 HB2 ASP A 23 58.084 58.514 2.077 1.00 0.00 H new ATOM 0 HB3 ASP A 23 57.041 57.159 2.462 1.00 0.00 H new ATOM 368 N VAL A 24 55.659 56.742 -1.359 1.00 0.00 N ATOM 369 CA VAL A 24 54.830 55.705 -2.038 1.00 0.00 C ATOM 370 C VAL A 24 55.829 54.612 -2.527 1.00 0.00 C ATOM 371 O VAL A 24 56.549 54.791 -3.516 1.00 0.00 O ATOM 372 CB VAL A 24 53.947 56.320 -3.182 1.00 0.00 C ATOM 373 CG1 VAL A 24 53.102 55.266 -3.939 1.00 0.00 C ATOM 374 CG2 VAL A 24 52.962 57.410 -2.696 1.00 0.00 C ATOM 0 H VAL A 24 56.126 57.378 -2.005 1.00 0.00 H new ATOM 0 HA VAL A 24 54.099 55.260 -1.362 1.00 0.00 H new ATOM 0 HB VAL A 24 54.690 56.761 -3.846 1.00 0.00 H new ATOM 0 HG11 VAL A 24 52.516 55.758 -4.715 1.00 0.00 H new ATOM 0 HG12 VAL A 24 53.763 54.529 -4.396 1.00 0.00 H new ATOM 0 HG13 VAL A 24 52.431 54.767 -3.240 1.00 0.00 H new ATOM 0 HG21 VAL A 24 52.388 57.786 -3.543 1.00 0.00 H new ATOM 0 HG22 VAL A 24 52.282 56.983 -1.958 1.00 0.00 H new ATOM 0 HG23 VAL A 24 53.520 58.230 -2.244 1.00 0.00 H new ATOM 384 N GLY A 25 55.870 53.481 -1.812 1.00 0.00 N ATOM 385 CA GLY A 25 56.856 52.415 -2.090 1.00 0.00 C ATOM 386 C GLY A 25 56.554 51.130 -1.306 1.00 0.00 C ATOM 387 O GLY A 25 57.177 50.874 -0.274 1.00 0.00 O ATOM 0 H GLY A 25 55.237 53.275 -1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 25 56.860 52.195 -3.158 1.00 0.00 H new ATOM 0 HA3 GLY A 25 57.854 52.769 -1.834 1.00 0.00 H new ATOM 391 N SER A 26 55.648 50.296 -1.832 1.00 0.00 N ATOM 392 CA SER A 26 55.247 49.009 -1.183 1.00 0.00 C ATOM 393 C SER A 26 55.024 47.865 -2.230 1.00 0.00 C ATOM 394 O SER A 26 53.969 47.233 -2.311 1.00 0.00 O ATOM 395 CB SER A 26 54.034 49.288 -0.263 1.00 0.00 C ATOM 396 OG SER A 26 53.711 48.123 0.497 1.00 0.00 O ATOM 0 H SER A 26 55.167 50.478 -2.713 1.00 0.00 H new ATOM 0 HA SER A 26 56.055 48.628 -0.559 1.00 0.00 H new ATOM 0 HB2 SER A 26 54.260 50.117 0.408 1.00 0.00 H new ATOM 0 HB3 SER A 26 53.175 49.589 -0.863 1.00 0.00 H new ATOM 0 HG SER A 26 52.943 48.313 1.076 1.00 0.00 H new ATOM 402 N ASN A 27 56.076 47.592 -3.018 1.00 0.00 N ATOM 403 CA ASN A 27 56.128 46.495 -4.019 1.00 0.00 C ATOM 404 C ASN A 27 57.654 46.232 -4.204 1.00 0.00 C ATOM 405 O ASN A 27 58.348 47.017 -4.860 1.00 0.00 O ATOM 406 CB ASN A 27 55.461 46.856 -5.382 1.00 0.00 C ATOM 407 CG ASN A 27 53.933 46.955 -5.397 1.00 0.00 C ATOM 408 OD1 ASN A 27 53.351 48.014 -5.191 1.00 0.00 O ATOM 409 ND2 ASN A 27 53.230 45.878 -5.658 1.00 0.00 N ATOM 0 H ASN A 27 56.938 48.136 -2.982 1.00 0.00 H new ATOM 0 HA ASN A 27 55.568 45.626 -3.673 1.00 0.00 H new ATOM 0 HB2 ASN A 27 55.867 47.811 -5.717 1.00 0.00 H new ATOM 0 HB3 ASN A 27 55.760 46.108 -6.116 1.00 0.00 H new ATOM 0 HD21 ASN A 27 52.212 45.928 -5.688 1.00 0.00 H new ATOM 0 HD22 ASN A 27 53.702 44.991 -5.831 1.00 0.00 H new ATOM 416 N LYS A 28 58.191 45.182 -3.564 1.00 0.00 N ATOM 417 CA LYS A 28 59.649 44.868 -3.603 1.00 0.00 C ATOM 418 C LYS A 28 59.832 43.337 -3.870 1.00 0.00 C ATOM 419 O LYS A 28 59.139 42.500 -3.278 1.00 0.00 O ATOM 420 CB LYS A 28 60.375 45.281 -2.283 1.00 0.00 C ATOM 421 CG LYS A 28 60.244 46.724 -1.717 1.00 0.00 C ATOM 422 CD LYS A 28 60.817 47.870 -2.587 1.00 0.00 C ATOM 423 CE LYS A 28 60.947 49.236 -1.871 1.00 0.00 C ATOM 424 NZ LYS A 28 59.638 49.930 -1.750 1.00 0.00 N ATOM 0 H LYS A 28 57.643 44.526 -3.007 1.00 0.00 H new ATOM 0 HA LYS A 28 60.103 45.446 -4.408 1.00 0.00 H new ATOM 0 HB2 LYS A 28 60.034 44.600 -1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 28 61.438 45.090 -2.430 1.00 0.00 H new ATOM 0 HG2 LYS A 28 59.187 46.926 -1.543 1.00 0.00 H new ATOM 0 HG3 LYS A 28 60.739 46.754 -0.746 1.00 0.00 H new ATOM 0 HD2 LYS A 28 61.801 47.573 -2.950 1.00 0.00 H new ATOM 0 HD3 LYS A 28 60.179 47.995 -3.462 1.00 0.00 H new ATOM 0 HE2 LYS A 28 61.370 49.086 -0.878 1.00 0.00 H new ATOM 0 HE3 LYS A 28 61.643 49.869 -2.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 59.771 50.840 -1.265 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 59.245 50.097 -2.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 58.981 49.339 -1.202 1.00 0.00 H new ATOM 438 N GLY A 29 60.784 42.972 -4.740 1.00 0.00 N ATOM 439 CA GLY A 29 61.083 41.547 -5.043 1.00 0.00 C ATOM 440 C GLY A 29 62.514 41.358 -5.568 1.00 0.00 C ATOM 441 O GLY A 29 63.433 41.103 -4.787 1.00 0.00 O ATOM 0 H GLY A 29 61.365 43.636 -5.251 1.00 0.00 H new ATOM 0 HA2 GLY A 29 60.945 40.948 -4.143 1.00 0.00 H new ATOM 0 HA3 GLY A 29 60.374 41.177 -5.783 1.00 0.00 H new ATOM 445 N ALA A 30 62.702 41.505 -6.887 1.00 0.00 N ATOM 446 CA ALA A 30 64.045 41.449 -7.516 1.00 0.00 C ATOM 447 C ALA A 30 64.775 42.831 -7.499 1.00 0.00 C ATOM 448 O ALA A 30 64.243 43.838 -7.978 1.00 0.00 O ATOM 449 CB ALA A 30 63.838 40.935 -8.953 1.00 0.00 C ATOM 0 H ALA A 30 61.942 41.665 -7.548 1.00 0.00 H new ATOM 0 HA ALA A 30 64.695 40.781 -6.950 1.00 0.00 H new ATOM 0 HB1 ALA A 30 64.801 40.876 -9.460 1.00 0.00 H new ATOM 0 HB2 ALA A 30 63.382 39.945 -8.923 1.00 0.00 H new ATOM 0 HB3 ALA A 30 63.185 41.620 -9.494 1.00 0.00 H new ATOM 455 N ILE A 31 66.010 42.865 -6.969 1.00 0.00 N ATOM 456 CA ILE A 31 66.872 44.087 -6.982 1.00 0.00 C ATOM 457 C ILE A 31 67.840 44.018 -8.217 1.00 0.00 C ATOM 458 O ILE A 31 68.913 43.410 -8.159 1.00 0.00 O ATOM 459 CB ILE A 31 67.510 44.313 -5.558 1.00 0.00 C ATOM 460 CG1 ILE A 31 68.172 45.710 -5.366 1.00 0.00 C ATOM 461 CG2 ILE A 31 68.515 43.226 -5.093 1.00 0.00 C ATOM 462 CD1 ILE A 31 67.192 46.886 -5.206 1.00 0.00 C ATOM 0 H ILE A 31 66.447 42.060 -6.520 1.00 0.00 H new ATOM 0 HA ILE A 31 66.304 45.004 -7.142 1.00 0.00 H new ATOM 0 HB ILE A 31 66.627 44.243 -4.923 1.00 0.00 H new ATOM 0 HG12 ILE A 31 68.814 45.672 -4.486 1.00 0.00 H new ATOM 0 HG13 ILE A 31 68.816 45.909 -6.222 1.00 0.00 H new ATOM 0 HG21 ILE A 31 68.893 43.480 -4.102 1.00 0.00 H new ATOM 0 HG22 ILE A 31 68.013 42.259 -5.053 1.00 0.00 H new ATOM 0 HG23 ILE A 31 69.346 43.174 -5.796 1.00 0.00 H new ATOM 0 HD11 ILE A 31 67.753 47.812 -5.079 1.00 0.00 H new ATOM 0 HD12 ILE A 31 66.565 46.961 -6.095 1.00 0.00 H new ATOM 0 HD13 ILE A 31 66.563 46.719 -4.331 1.00 0.00 H new ATOM 474 N ILE A 32 67.435 44.611 -9.361 1.00 0.00 N ATOM 475 CA ILE A 32 68.256 44.620 -10.615 1.00 0.00 C ATOM 476 C ILE A 32 69.322 45.771 -10.587 1.00 0.00 C ATOM 477 O ILE A 32 69.024 46.927 -10.269 1.00 0.00 O ATOM 478 CB ILE A 32 67.348 44.583 -11.902 1.00 0.00 C ATOM 479 CG1 ILE A 32 68.108 44.305 -13.237 1.00 0.00 C ATOM 480 CG2 ILE A 32 66.471 45.846 -12.109 1.00 0.00 C ATOM 481 CD1 ILE A 32 68.678 42.885 -13.409 1.00 0.00 C ATOM 0 H ILE A 32 66.542 45.095 -9.453 1.00 0.00 H new ATOM 0 HA ILE A 32 68.837 43.699 -10.664 1.00 0.00 H new ATOM 0 HB ILE A 32 66.705 43.731 -11.680 1.00 0.00 H new ATOM 0 HG12 ILE A 32 67.429 44.505 -14.066 1.00 0.00 H new ATOM 0 HG13 ILE A 32 68.930 45.017 -13.319 1.00 0.00 H new ATOM 0 HG21 ILE A 32 65.880 45.733 -13.018 1.00 0.00 H new ATOM 0 HG22 ILE A 32 65.805 45.970 -11.255 1.00 0.00 H new ATOM 0 HG23 ILE A 32 67.112 46.723 -12.199 1.00 0.00 H new ATOM 0 HD11 ILE A 32 69.183 42.810 -14.372 1.00 0.00 H new ATOM 0 HD12 ILE A 32 69.389 42.679 -12.609 1.00 0.00 H new ATOM 0 HD13 ILE A 32 67.866 42.159 -13.368 1.00 0.00 H new ATOM 493 N GLY A 33 70.573 45.429 -10.926 1.00 0.00 N ATOM 494 CA GLY A 33 71.703 46.390 -10.904 1.00 0.00 C ATOM 495 C GLY A 33 73.054 45.691 -11.131 1.00 0.00 C ATOM 496 O GLY A 33 73.789 45.432 -10.177 1.00 0.00 O ATOM 0 H GLY A 33 70.837 44.489 -11.222 1.00 0.00 H new ATOM 0 HA2 GLY A 33 71.552 47.146 -11.674 1.00 0.00 H new ATOM 0 HA3 GLY A 33 71.719 46.909 -9.946 1.00 0.00 H new ATOM 500 N LEU A 34 73.364 45.380 -12.398 1.00 0.00 N ATOM 501 CA LEU A 34 74.635 44.709 -12.791 1.00 0.00 C ATOM 502 C LEU A 34 75.214 45.470 -14.025 1.00 0.00 C ATOM 503 O LEU A 34 74.593 45.507 -15.094 1.00 0.00 O ATOM 504 CB LEU A 34 74.395 43.202 -13.114 1.00 0.00 C ATOM 505 CG LEU A 34 74.068 42.257 -11.923 1.00 0.00 C ATOM 506 CD1 LEU A 34 73.443 40.945 -12.428 1.00 0.00 C ATOM 507 CD2 LEU A 34 75.304 41.922 -11.066 1.00 0.00 C ATOM 0 H LEU A 34 72.749 45.582 -13.186 1.00 0.00 H new ATOM 0 HA LEU A 34 75.349 44.741 -11.968 1.00 0.00 H new ATOM 0 HB2 LEU A 34 73.575 43.138 -13.830 1.00 0.00 H new ATOM 0 HB3 LEU A 34 75.285 42.819 -13.613 1.00 0.00 H new ATOM 0 HG LEU A 34 73.360 42.797 -11.295 1.00 0.00 H new ATOM 0 HD11 LEU A 34 73.221 40.297 -11.580 1.00 0.00 H new ATOM 0 HD12 LEU A 34 72.522 41.165 -12.967 1.00 0.00 H new ATOM 0 HD13 LEU A 34 74.143 40.442 -13.095 1.00 0.00 H new ATOM 0 HD21 LEU A 34 75.013 41.259 -10.251 1.00 0.00 H new ATOM 0 HD22 LEU A 34 76.053 41.428 -11.685 1.00 0.00 H new ATOM 0 HD23 LEU A 34 75.722 42.841 -10.655 1.00 0.00 H new ATOM 519 N MET A 35 76.408 46.071 -13.880 1.00 0.00 N ATOM 520 CA MET A 35 77.111 46.752 -15.005 1.00 0.00 C ATOM 521 C MET A 35 78.034 45.741 -15.755 1.00 0.00 C ATOM 522 O MET A 35 78.929 45.135 -15.157 1.00 0.00 O ATOM 523 CB MET A 35 77.935 47.957 -14.471 1.00 0.00 C ATOM 524 CG MET A 35 77.116 49.184 -14.019 1.00 0.00 C ATOM 525 SD MET A 35 78.225 50.502 -13.471 1.00 0.00 S ATOM 526 CE MET A 35 78.444 50.097 -11.728 1.00 0.00 C ATOM 0 H MET A 35 76.916 46.104 -12.996 1.00 0.00 H new ATOM 0 HA MET A 35 76.369 47.128 -15.710 1.00 0.00 H new ATOM 0 HB2 MET A 35 78.538 47.616 -13.629 1.00 0.00 H new ATOM 0 HB3 MET A 35 78.627 48.273 -15.251 1.00 0.00 H new ATOM 0 HG2 MET A 35 76.494 49.539 -14.841 1.00 0.00 H new ATOM 0 HG3 MET A 35 76.443 48.904 -13.209 1.00 0.00 H new ATOM 0 HE1 MET A 35 79.106 50.829 -11.265 1.00 0.00 H new ATOM 0 HE2 MET A 35 77.477 50.114 -11.226 1.00 0.00 H new ATOM 0 HE3 MET A 35 78.882 49.103 -11.638 1.00 0.00 H new ATOM 536 N VAL A 36 77.821 45.575 -17.072 1.00 0.00 N ATOM 537 CA VAL A 36 78.660 44.683 -17.927 1.00 0.00 C ATOM 538 C VAL A 36 79.058 45.477 -19.215 1.00 0.00 C ATOM 539 O VAL A 36 78.284 45.596 -20.169 1.00 0.00 O ATOM 540 CB VAL A 36 77.980 43.280 -18.115 1.00 0.00 C ATOM 541 CG1 VAL A 36 76.663 43.254 -18.925 1.00 0.00 C ATOM 542 CG2 VAL A 36 78.943 42.223 -18.696 1.00 0.00 C ATOM 0 H VAL A 36 77.072 46.046 -17.581 1.00 0.00 H new ATOM 0 HA VAL A 36 79.604 44.413 -17.454 1.00 0.00 H new ATOM 0 HB VAL A 36 77.710 43.028 -17.089 1.00 0.00 H new ATOM 0 HG11 VAL A 36 76.293 42.231 -18.985 1.00 0.00 H new ATOM 0 HG12 VAL A 36 75.920 43.881 -18.432 1.00 0.00 H new ATOM 0 HG13 VAL A 36 76.847 43.632 -19.931 1.00 0.00 H new ATOM 0 HG21 VAL A 36 78.419 41.273 -18.804 1.00 0.00 H new ATOM 0 HG22 VAL A 36 79.300 42.553 -19.671 1.00 0.00 H new ATOM 0 HG23 VAL A 36 79.791 42.095 -18.023 1.00 0.00 H new ATOM 552 N GLY A 37 80.263 46.070 -19.210 1.00 0.00 N ATOM 553 CA GLY A 37 80.739 46.916 -20.333 1.00 0.00 C ATOM 554 C GLY A 37 82.150 47.470 -20.077 1.00 0.00 C ATOM 555 O GLY A 37 83.143 46.826 -20.421 1.00 0.00 O ATOM 0 H GLY A 37 80.930 45.983 -18.444 1.00 0.00 H new ATOM 0 HA2 GLY A 37 80.740 46.331 -21.253 1.00 0.00 H new ATOM 0 HA3 GLY A 37 80.046 47.744 -20.483 1.00 0.00 H new ATOM 559 N GLY A 38 82.228 48.658 -19.465 1.00 0.00 N ATOM 560 CA GLY A 38 83.528 49.289 -19.123 1.00 0.00 C ATOM 561 C GLY A 38 83.351 50.724 -18.601 1.00 0.00 C ATOM 562 O GLY A 38 83.408 51.673 -19.384 1.00 0.00 O ATOM 0 H GLY A 38 81.413 49.208 -19.193 1.00 0.00 H new ATOM 0 HA2 GLY A 38 84.035 48.688 -18.368 1.00 0.00 H new ATOM 0 HA3 GLY A 38 84.169 49.300 -20.005 1.00 0.00 H new ATOM 566 N VAL A 39 83.123 50.873 -17.286 1.00 0.00 N ATOM 567 CA VAL A 39 82.928 52.209 -16.638 1.00 0.00 C ATOM 568 C VAL A 39 83.780 52.328 -15.330 1.00 0.00 C ATOM 569 O VAL A 39 84.749 53.093 -15.322 1.00 0.00 O ATOM 570 CB VAL A 39 81.406 52.607 -16.584 1.00 0.00 C ATOM 571 CG1 VAL A 39 80.502 51.770 -15.649 1.00 0.00 C ATOM 572 CG2 VAL A 39 81.187 54.103 -16.275 1.00 0.00 C ATOM 0 H VAL A 39 83.066 50.089 -16.636 1.00 0.00 H new ATOM 0 HA VAL A 39 83.342 53.006 -17.256 1.00 0.00 H new ATOM 0 HB VAL A 39 81.089 52.376 -17.601 1.00 0.00 H new ATOM 0 HG11 VAL A 39 79.479 52.143 -15.702 1.00 0.00 H new ATOM 0 HG12 VAL A 39 80.524 50.726 -15.961 1.00 0.00 H new ATOM 0 HG13 VAL A 39 80.865 51.850 -14.624 1.00 0.00 H new ATOM 0 HG21 VAL A 39 80.118 54.317 -16.251 1.00 0.00 H new ATOM 0 HG22 VAL A 39 81.627 54.343 -15.307 1.00 0.00 H new ATOM 0 HG23 VAL A 39 81.661 54.707 -17.049 1.00 0.00 H new ATOM 582 N VAL A 40 83.459 51.582 -14.256 1.00 0.00 N ATOM 583 CA VAL A 40 84.288 51.508 -13.018 1.00 0.00 C ATOM 584 C VAL A 40 84.219 50.049 -12.489 1.00 0.00 C ATOM 585 O VAL A 40 83.125 49.560 -12.117 1.00 0.00 O ATOM 586 CB VAL A 40 83.964 52.581 -11.914 1.00 0.00 C ATOM 587 CG1 VAL A 40 84.430 54.004 -12.295 1.00 0.00 C ATOM 588 CG2 VAL A 40 82.492 52.654 -11.443 1.00 0.00 C ATOM 589 OXT VAL A 40 85.278 49.381 -12.453 1.00 0.00 O ATOM 0 H VAL A 40 82.617 51.009 -14.213 1.00 0.00 H new ATOM 0 HA VAL A 40 85.311 51.771 -13.287 1.00 0.00 H new ATOM 0 HB VAL A 40 84.545 52.206 -11.071 1.00 0.00 H new ATOM 0 HG11 VAL A 40 84.177 54.697 -11.492 1.00 0.00 H new ATOM 0 HG12 VAL A 40 85.509 54.005 -12.448 1.00 0.00 H new ATOM 0 HG13 VAL A 40 83.933 54.316 -13.214 1.00 0.00 H new ATOM 0 HG21 VAL A 40 82.391 53.428 -10.683 1.00 0.00 H new ATOM 0 HG22 VAL A 40 81.850 52.892 -12.291 1.00 0.00 H new ATOM 0 HG23 VAL A 40 82.196 51.693 -11.023 1.00 0.00 H new TER 599 VAL A 40 HETATM 600 CG1 23Y A 101 64.280 68.902 -10.258 1.00 0.00 C HETATM 601 CG9 23Y A 101 65.643 68.765 -9.928 1.00 0.00 C HETATM 602 CG8 23Y A 101 66.439 67.843 -10.615 1.00 0.00 C HETATM 603 OG2 23Y A 101 63.382 69.756 -9.675 1.00 0.00 O HETATM 604 CG3 23Y A 101 62.152 69.681 -10.454 1.00 0.00 C HETATM 605 CG5 23Y A 101 63.712 68.088 -11.283 1.00 0.00 C HETATM 606 CG6 23Y A 101 64.522 67.113 -11.966 1.00 0.00 C HETATM 607 CG7 23Y A 101 65.877 67.040 -11.608 1.00 0.00 C HETATM 608 CG4 23Y A 101 62.215 68.400 -11.356 1.00 0.00 C HETATM 609 CB1 23Y A 101 60.843 69.171 -8.303 1.00 0.00 C HETATM 610 CB2 23Y A 101 59.686 69.237 -7.528 1.00 0.00 C HETATM 611 CB3 23Y A 101 58.560 69.890 -8.018 1.00 0.00 C HETATM 612 OB3 23Y A 101 57.418 69.927 -7.265 1.00 0.00 O HETATM 613 CB4 23Y A 101 58.591 70.492 -9.273 1.00 0.00 C HETATM 614 CB5 23Y A 101 59.746 70.428 -10.049 1.00 0.00 C HETATM 615 CB6 23Y A 101 60.883 69.765 -9.572 1.00 0.00 C HETATM 616 CC1 23Y A 101 62.127 69.309 -13.782 1.00 0.00 C HETATM 617 CC2 23Y A 101 61.488 69.446 -15.012 1.00 0.00 C HETATM 618 OC2 23Y A 101 62.074 70.150 -16.028 1.00 0.00 O HETATM 619 CC3 23Y A 101 60.245 68.863 -15.217 1.00 0.00 C HETATM 620 CC4 23Y A 101 59.635 68.144 -14.197 1.00 0.00 C HETATM 621 OC4 23Y A 101 58.408 67.580 -14.413 1.00 0.00 O HETATM 622 CC5 23Y A 101 60.272 68.003 -12.965 1.00 0.00 C HETATM 623 CC6 23Y A 101 61.529 68.582 -12.744 1.00 0.00 C HETATM 624 CD1 23Y A 101 63.913 66.182 -13.029 1.00 0.00 C HETATM 625 CD2 23Y A 101 64.531 65.249 -13.782 1.00 0.00 C HETATM 626 CE1 23Y A 101 62.075 63.501 -16.187 1.00 0.00 C HETATM 627 CE2 23Y A 101 62.927 62.595 -16.812 1.00 0.00 C HETATM 628 OE2 23Y A 101 62.435 61.753 -17.771 1.00 0.00 O HETATM 629 CE3 23Y A 101 64.272 62.549 -16.462 1.00 0.00 C HETATM 630 CE4 23Y A 101 64.769 63.408 -15.486 1.00 0.00 C HETATM 631 CE5 23Y A 101 63.924 64.328 -14.846 1.00 0.00 C HETATM 632 CE6 23Y A 101 62.568 64.363 -15.211 1.00 0.00 C HETATM 633 CF5 23Y A 101 69.582 70.510 -8.788 1.00 0.00 C HETATM 634 OF 23Y A 101 68.719 69.734 -9.676 1.00 0.00 O HETATM 635 CF1 23Y A 101 68.633 68.301 -9.415 1.00 0.00 C HETATM 636 OF1 23Y A 101 67.808 67.654 -10.421 1.00 0.00 O HETATM 637 CF2 23Y A 101 70.049 67.671 -9.492 1.00 0.00 C HETATM 638 OF2 23Y A 101 70.004 66.304 -9.084 1.00 0.00 O HETATM 639 CF3 23Y A 101 71.075 68.443 -8.624 1.00 0.00 C HETATM 640 OF3 23Y A 101 72.382 67.944 -8.893 1.00 0.00 O HETATM 641 CF4 23Y A 101 71.040 69.973 -8.881 1.00 0.00 C HETATM 642 OF4 23Y A 101 71.868 70.611 -7.908 1.00 0.00 O HETATM 643 CF6 23Y A 101 69.460 71.992 -9.185 1.00 0.00 C HETATM 644 OF6 23Y A 101 68.110 72.438 -9.055 1.00 0.00 O HETATM 0 HOF4 23Y A 101 72.781 70.263 -7.977 1.00 0.00 H new HETATM 0 HOF3 23Y A 101 72.981 68.180 -8.154 1.00 0.00 H new HETATM 0 HOF2 23Y A 101 70.903 65.917 -9.138 1.00 0.00 H new HETATM 0 HOE2 23Y A 101 63.158 61.185 -18.110 1.00 0.00 H new HETATM 0 HOC4 23Y A 101 58.117 67.110 -13.604 1.00 0.00 H new HETATM 0 HOC2 23Y A 101 62.903 70.561 -15.705 1.00 0.00 H new HETATM 0 HOB3 23Y A 101 56.827 70.632 -7.602 1.00 0.00 H new HETATM 0 HF62 23Y A 101 70.111 72.598 -8.555 1.00 0.00 H new HETATM 0 HF61 23Y A 101 69.796 72.127 -10.213 1.00 0.00 H new HETATM 0 HCG9 23Y A 101 66.077 69.377 -9.138 1.00 0.00 H new HETATM 0 HCG7 23Y A 101 66.517 66.326 -12.127 1.00 0.00 H new HETATM 0 HCG4 23Y A 101 61.627 67.538 -11.040 1.00 0.00 H new HETATM 0 HCG3 23Y A 101 62.074 70.553 -11.103 1.00 0.00 H new HETATM 0 HCF6 23Y A 101 67.502 71.677 -9.165 1.00 0.00 H new HETATM 0 HCF5 23Y A 101 69.281 70.412 -7.745 1.00 0.00 H new HETATM 0 HCF4 23Y A 101 71.410 70.188 -9.884 1.00 0.00 H new HETATM 0 HCF3 23Y A 101 70.809 68.286 -7.579 1.00 0.00 H new HETATM 0 HCF2 23Y A 101 70.376 67.733 -10.530 1.00 0.00 H new HETATM 0 HCF1 23Y A 101 68.199 68.160 -8.425 1.00 0.00 H new HETATM 0 HCE6 23Y A 101 61.896 65.071 -14.726 1.00 0.00 H new HETATM 0 HCE4 23Y A 101 65.824 63.366 -15.216 1.00 0.00 H new HETATM 0 HCE3 23Y A 101 64.938 61.839 -16.953 1.00 0.00 H new HETATM 0 HCE1 23Y A 101 61.021 63.536 -16.462 1.00 0.00 H new HETATM 0 HCD2 23Y A 101 65.602 65.135 -13.612 1.00 0.00 H new HETATM 0 HCD1 23Y A 101 62.841 66.291 -13.195 1.00 0.00 H new HETATM 0 HCC5 23Y A 101 59.789 67.438 -12.168 1.00 0.00 H new HETATM 0 HCC3 23Y A 101 59.747 68.970 -16.180 1.00 0.00 H new HETATM 0 HCC1 23Y A 101 63.101 69.772 -13.625 1.00 0.00 H new HETATM 0 HCB5 23Y A 101 59.765 70.897 -11.033 1.00 0.00 H new HETATM 0 HCB4 23Y A 101 57.711 71.014 -9.649 1.00 0.00 H new HETATM 0 HCB2 23Y A 101 59.664 68.778 -6.540 1.00 0.00 H new HETATM 0 HCB1 23Y A 101 61.723 68.654 -7.919 1.00 0.00 H new HETATM 677 CG1 23Y A 102 68.062 55.252 0.465 1.00 0.00 C HETATM 678 CG9 23Y A 102 68.278 55.123 1.845 1.00 0.00 C HETATM 679 CG8 23Y A 102 68.006 53.922 2.493 1.00 0.00 C HETATM 680 OG2 23Y A 102 68.286 56.375 -0.286 1.00 0.00 O HETATM 681 CG3 23Y A 102 68.119 55.993 -1.680 1.00 0.00 C HETATM 682 CG5 23Y A 102 67.546 54.152 -0.278 1.00 0.00 C HETATM 683 CG6 23Y A 102 67.225 52.912 0.386 1.00 0.00 C HETATM 684 CG7 23Y A 102 67.489 52.835 1.767 1.00 0.00 C HETATM 685 CG4 23Y A 102 67.363 54.620 -1.725 1.00 0.00 C HETATM 686 CB1 23Y A 102 67.876 57.298 -3.859 1.00 0.00 C HETATM 687 CB2 23Y A 102 67.305 58.303 -4.637 1.00 0.00 C HETATM 688 CB3 23Y A 102 66.324 59.129 -4.095 1.00 0.00 C HETATM 689 OB3 23Y A 102 65.760 60.119 -4.855 1.00 0.00 O HETATM 690 CB4 23Y A 102 65.911 58.952 -2.779 1.00 0.00 C HETATM 691 CB5 23Y A 102 66.478 57.946 -1.999 1.00 0.00 C HETATM 692 CB6 23Y A 102 67.470 57.111 -2.531 1.00 0.00 C HETATM 693 CC1 23Y A 102 69.059 53.006 -2.840 1.00 0.00 C HETATM 694 CC2 23Y A 102 69.441 52.181 -3.895 1.00 0.00 C HETATM 695 OC2 23Y A 102 70.626 51.498 -3.844 1.00 0.00 O HETATM 696 CC3 23Y A 102 68.616 52.044 -5.006 1.00 0.00 C HETATM 697 CC4 23Y A 102 67.407 52.730 -5.066 1.00 0.00 C HETATM 698 OC4 23Y A 102 66.597 52.600 -6.162 1.00 0.00 O HETATM 699 CC5 23Y A 102 67.019 53.552 -4.013 1.00 0.00 C HETATM 700 CC6 23Y A 102 67.837 53.695 -2.884 1.00 0.00 C HETATM 701 CD1 23Y A 102 66.590 51.748 -0.396 1.00 0.00 C HETATM 702 CD2 23Y A 102 66.248 50.518 0.042 1.00 0.00 C HETATM 703 CE1 23Y A 102 64.772 48.353 -2.792 1.00 0.00 C HETATM 704 CE2 23Y A 102 64.495 47.176 -2.098 1.00 0.00 C HETATM 705 OE2 23Y A 102 63.944 46.105 -2.750 1.00 0.00 O HETATM 706 CE3 23Y A 102 64.770 47.089 -0.740 1.00 0.00 C HETATM 707 CE4 23Y A 102 65.330 48.172 -0.068 1.00 0.00 C HETATM 708 CE5 23Y A 102 65.622 49.363 -0.751 1.00 0.00 C HETATM 709 CE6 23Y A 102 65.336 49.437 -2.125 1.00 0.00 C HETATM 710 CF5 23Y A 102 66.396 51.341 5.774 1.00 0.00 C HETATM 711 OF 23Y A 102 66.722 52.399 4.826 1.00 0.00 O HETATM 712 CF1 23Y A 102 68.117 52.832 4.788 1.00 0.00 C HETATM 713 OF1 23Y A 102 68.272 53.943 3.865 1.00 0.00 O HETATM 714 CF2 23Y A 102 68.554 53.320 6.199 1.00 0.00 C HETATM 715 OF2 23Y A 102 69.957 53.583 6.231 1.00 0.00 O HETATM 716 CF3 23Y A 102 68.215 52.280 7.294 1.00 0.00 C HETATM 717 OF3 23Y A 102 68.458 52.872 8.566 1.00 0.00 O HETATM 718 CF4 23Y A 102 66.745 51.804 7.216 1.00 0.00 C HETATM 719 OF4 23Y A 102 66.536 50.724 8.123 1.00 0.00 O HETATM 720 CF6 23Y A 102 64.908 50.998 5.594 1.00 0.00 C HETATM 721 OF6 23Y A 102 64.529 49.906 6.434 1.00 0.00 O HETATM 0 HOF4 23Y A 102 65.803 50.161 7.797 1.00 0.00 H new HETATM 0 HOF3 23Y A 102 68.402 52.185 9.263 1.00 0.00 H new HETATM 0 HOF2 23Y A 102 70.212 53.890 7.126 1.00 0.00 H new HETATM 0 HOE2 23Y A 102 63.818 45.367 -2.118 1.00 0.00 H new HETATM 0 HOC4 23Y A 102 65.792 53.145 -6.040 1.00 0.00 H new HETATM 0 HOC2 23Y A 102 70.734 50.969 -4.662 1.00 0.00 H new HETATM 0 HOB3 23Y A 102 65.092 60.600 -4.323 1.00 0.00 H new HETATM 0 HF62 23Y A 102 64.299 51.871 5.829 1.00 0.00 H new HETATM 0 HF61 23Y A 102 64.713 50.745 4.552 1.00 0.00 H new HETATM 0 HCG9 23Y A 102 68.662 55.970 2.414 1.00 0.00 H new HETATM 0 HCG7 23Y A 102 67.286 51.901 2.291 1.00 0.00 H new HETATM 0 HCG4 23Y A 102 66.307 54.648 -1.992 1.00 0.00 H new HETATM 0 HCG3 23Y A 102 69.093 55.858 -2.150 1.00 0.00 H new HETATM 0 HCF6 23Y A 102 63.578 49.707 6.303 1.00 0.00 H new HETATM 0 HCF5 23Y A 102 66.981 50.439 5.593 1.00 0.00 H new HETATM 0 HCF4 23Y A 102 66.098 52.639 7.485 1.00 0.00 H new HETATM 0 HCF3 23Y A 102 68.845 51.403 7.142 1.00 0.00 H new HETATM 0 HCF2 23Y A 102 68.001 54.237 6.402 1.00 0.00 H new HETATM 0 HCF1 23Y A 102 68.728 51.989 4.467 1.00 0.00 H new HETATM 0 HCE6 23Y A 102 65.558 50.352 -2.674 1.00 0.00 H new HETATM 0 HCE4 23Y A 102 65.544 48.094 0.998 1.00 0.00 H new HETATM 0 HCE3 23Y A 102 64.547 46.170 -0.198 1.00 0.00 H new HETATM 0 HCE1 23Y A 102 64.547 48.424 -3.856 1.00 0.00 H new HETATM 0 HCD2 23Y A 102 66.442 50.319 1.096 1.00 0.00 H new HETATM 0 HCD1 23Y A 102 66.389 51.944 -1.449 1.00 0.00 H new HETATM 0 HCC5 23Y A 102 66.072 54.089 -4.066 1.00 0.00 H new HETATM 0 HCC3 23Y A 102 68.917 51.398 -5.831 1.00 0.00 H new HETATM 0 HCC1 23Y A 102 69.713 53.117 -1.975 1.00 0.00 H new HETATM 0 HCB5 23Y A 102 66.148 57.808 -0.969 1.00 0.00 H new HETATM 0 HCB4 23Y A 102 65.143 59.601 -2.357 1.00 0.00 H new HETATM 0 HCB2 23Y A 102 67.626 58.442 -5.669 1.00 0.00 H new HETATM 0 HCB1 23Y A 102 68.644 56.653 -4.286 1.00 0.00 H new