USER MOD reduce.3.24.130724 H: found=0, std=0, add=366, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 369 hydrogens (12 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 NoAdj-H: A 50 CY1 H2 : A 50 CY1 N : A 49 LYS C :(H bumps) USER MOD NoAdj-H: A 50 CY1 H : A 50 CY1 N : A 49 LYS C :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= -1.44 K(o=-1.3,f=-7.1!) USER MOD Set 1.2: A 43 SER OG : rot 155:sc= 0.121 USER MOD Set 2.1: A 9 GLN : amide:sc= 0 K(o=-0.97,f=0.69) USER MOD Set 2.2: A 10 ASN : amide:sc= -0.966 X(o=-0.97,f=-0.52) USER MOD Single : A 1 LEU N :NH3+ -170:sc= 0 (180deg=-0.0802) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 150:sc= -0.0847 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 43:sc= 0.087 USER MOD Single : A 29 SER OG : rot -62:sc= 1.11 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot -16:sc= -0.72! USER MOD Single : A 35 THR OG1 : rot -24:sc= 0.715 USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 ASN : amide:sc= -2.37! K(o=-2.4!,f=-1.8) USER MOD Single : A 45 THR OG1 : rot -75:sc= -1.04! USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -5.338 0.151 16.482 1.00 0.00 N ATOM 2 CA LEU A 1 -4.463 -1.048 16.533 1.00 0.00 C ATOM 3 C LEU A 1 -3.090 -0.766 15.935 1.00 0.00 C ATOM 4 O LEU A 1 -2.080 -1.248 16.442 1.00 0.00 O ATOM 5 CB LEU A 1 -5.153 -2.183 15.779 1.00 0.00 C ATOM 6 CG LEU A 1 -5.867 -3.200 16.666 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.998 -3.870 15.901 1.00 0.00 C ATOM 8 CD2 LEU A 1 -4.883 -4.236 17.191 1.00 0.00 C ATOM 0 H1 LEU A 1 -6.196 -0.021 17.044 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.828 0.970 16.871 1.00 0.00 H new ATOM 0 H3 LEU A 1 -5.603 0.345 15.495 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.305 -1.330 17.574 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -5.878 -1.753 15.087 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.409 -2.706 15.177 1.00 0.00 H new ATOM 0 HG LEU A 1 -6.295 -2.674 17.520 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.497 -4.592 16.547 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -7.716 -3.116 15.578 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.593 -4.383 15.029 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.410 -4.952 17.821 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.424 -4.760 16.352 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.109 -3.739 17.776 1.00 0.00 H new ATOM 22 N GLN A 2 -3.064 0.020 14.861 1.00 0.00 N ATOM 23 CA GLN A 2 -1.817 0.382 14.190 1.00 0.00 C ATOM 24 C GLN A 2 -0.967 -0.845 13.871 1.00 0.00 C ATOM 25 O GLN A 2 -0.559 -1.587 14.762 1.00 0.00 O ATOM 26 CB GLN A 2 -1.024 1.380 15.044 1.00 0.00 C ATOM 27 CG GLN A 2 -0.282 0.759 16.224 1.00 0.00 C ATOM 28 CD GLN A 2 0.736 1.698 16.842 1.00 0.00 C ATOM 29 OE1 GLN A 2 1.944 1.487 16.724 1.00 0.00 O ATOM 30 NE2 GLN A 2 0.253 2.738 17.512 1.00 0.00 N ATOM 0 H GLN A 2 -3.899 0.421 14.434 1.00 0.00 H new ATOM 0 HA GLN A 2 -2.076 0.853 13.242 1.00 0.00 H new ATOM 0 HB2 GLN A 2 -0.302 1.890 14.406 1.00 0.00 H new ATOM 0 HB3 GLN A 2 -1.709 2.139 15.422 1.00 0.00 H new ATOM 0 HG2 GLN A 2 -1.004 0.462 16.985 1.00 0.00 H new ATOM 0 HG3 GLN A 2 0.223 -0.148 15.892 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -0.755 2.874 17.585 1.00 0.00 H new ATOM 0 HE22 GLN A 2 0.890 3.400 17.954 1.00 0.00 H new ATOM 39 N MET A 3 -0.697 -1.052 12.590 1.00 0.00 N ATOM 40 CA MET A 3 0.116 -2.184 12.147 1.00 0.00 C ATOM 41 C MET A 3 -0.630 -3.517 12.282 1.00 0.00 C ATOM 42 O MET A 3 -0.515 -4.382 11.416 1.00 0.00 O ATOM 43 CB MET A 3 1.436 -2.222 12.930 1.00 0.00 C ATOM 44 CG MET A 3 2.453 -3.190 12.361 1.00 0.00 C ATOM 45 SD MET A 3 2.848 -2.849 10.636 1.00 0.00 S ATOM 46 CE MET A 3 4.273 -1.778 10.821 1.00 0.00 C ATOM 0 H MET A 3 -1.028 -0.451 11.835 1.00 0.00 H new ATOM 0 HA MET A 3 0.331 -2.043 11.088 1.00 0.00 H new ATOM 0 HB2 MET A 3 1.868 -1.222 12.945 1.00 0.00 H new ATOM 0 HB3 MET A 3 1.227 -2.495 13.964 1.00 0.00 H new ATOM 0 HG2 MET A 3 3.366 -3.142 12.955 1.00 0.00 H new ATOM 0 HG3 MET A 3 2.069 -4.206 12.448 1.00 0.00 H new ATOM 0 HE1 MET A 3 4.635 -1.480 9.837 1.00 0.00 H new ATOM 0 HE2 MET A 3 3.990 -0.891 11.387 1.00 0.00 H new ATOM 0 HE3 MET A 3 5.062 -2.311 11.352 1.00 0.00 H new ATOM 56 N ALA A 4 -1.400 -3.677 13.359 1.00 0.00 N ATOM 57 CA ALA A 4 -2.169 -4.902 13.592 1.00 0.00 C ATOM 58 C ALA A 4 -1.348 -6.172 13.348 1.00 0.00 C ATOM 59 O ALA A 4 -1.153 -6.593 12.209 1.00 0.00 O ATOM 60 CB ALA A 4 -3.422 -4.911 12.728 1.00 0.00 C ATOM 0 H ALA A 4 -1.508 -2.971 14.087 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.451 -4.903 14.645 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.984 -5.827 12.911 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -4.042 -4.049 12.977 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -3.139 -4.863 11.676 1.00 0.00 H new ATOM 66 N GLY A 5 -0.893 -6.786 14.438 1.00 0.00 N ATOM 67 CA GLY A 5 -0.118 -8.031 14.342 1.00 0.00 C ATOM 68 C GLY A 5 1.042 -7.975 13.361 1.00 0.00 C ATOM 69 O GLY A 5 1.538 -9.018 12.933 1.00 0.00 O ATOM 0 H GLY A 5 -1.043 -6.451 15.390 1.00 0.00 H new ATOM 0 HA2 GLY A 5 0.269 -8.281 15.330 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.787 -8.840 14.048 1.00 0.00 H new ATOM 73 N GLN A 6 1.486 -6.772 12.997 1.00 0.00 N ATOM 74 CA GLN A 6 2.596 -6.621 12.065 1.00 0.00 C ATOM 75 C GLN A 6 2.138 -6.906 10.651 1.00 0.00 C ATOM 76 O GLN A 6 2.489 -7.927 10.057 1.00 0.00 O ATOM 77 CB GLN A 6 3.775 -7.526 12.451 1.00 0.00 C ATOM 78 CG GLN A 6 5.089 -6.772 12.591 1.00 0.00 C ATOM 79 CD GLN A 6 6.064 -7.074 11.469 1.00 0.00 C ATOM 80 OE1 GLN A 6 5.878 -6.634 10.334 1.00 0.00 O ATOM 81 NE2 GLN A 6 7.112 -7.828 11.782 1.00 0.00 N ATOM 0 H GLN A 6 1.094 -5.893 13.334 1.00 0.00 H new ATOM 0 HA GLN A 6 2.943 -5.589 12.116 1.00 0.00 H new ATOM 0 HB2 GLN A 6 3.548 -8.025 13.393 1.00 0.00 H new ATOM 0 HB3 GLN A 6 3.889 -8.305 11.697 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.887 -5.701 12.612 1.00 0.00 H new ATOM 0 HG3 GLN A 6 5.550 -7.028 13.545 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.227 -8.171 12.736 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.802 -8.064 11.069 1.00 0.00 H new ATOM 90 N CYS A 7 1.336 -5.987 10.133 1.00 0.00 N ATOM 91 CA CYS A 7 0.791 -6.094 8.774 1.00 0.00 C ATOM 92 C CYS A 7 1.788 -6.734 7.822 1.00 0.00 C ATOM 93 O CYS A 7 2.992 -6.495 7.921 1.00 0.00 O ATOM 94 CB CYS A 7 0.428 -4.714 8.220 1.00 0.00 C ATOM 95 SG CYS A 7 -1.259 -4.144 8.607 1.00 0.00 S ATOM 0 H CYS A 7 1.042 -5.148 10.634 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.100 -6.718 8.845 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.139 -3.985 8.609 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.549 -4.731 7.137 1.00 0.00 H new ATOM 100 N SER A 8 1.284 -7.519 6.880 1.00 0.00 N ATOM 101 CA SER A 8 2.148 -8.147 5.896 1.00 0.00 C ATOM 102 C SER A 8 2.868 -7.069 5.107 1.00 0.00 C ATOM 103 O SER A 8 2.442 -5.915 5.083 1.00 0.00 O ATOM 104 CB SER A 8 1.348 -9.046 4.953 1.00 0.00 C ATOM 105 OG SER A 8 0.784 -10.144 5.647 1.00 0.00 O ATOM 0 H SER A 8 0.292 -7.733 6.778 1.00 0.00 H new ATOM 0 HA SER A 8 2.874 -8.773 6.414 1.00 0.00 H new ATOM 0 HB2 SER A 8 0.556 -8.466 4.479 1.00 0.00 H new ATOM 0 HB3 SER A 8 1.997 -9.410 4.156 1.00 0.00 H new ATOM 0 HG SER A 8 0.277 -10.701 5.021 1.00 0.00 H new ATOM 111 N GLN A 9 3.965 -7.439 4.483 1.00 0.00 N ATOM 112 CA GLN A 9 4.756 -6.495 3.714 1.00 0.00 C ATOM 113 C GLN A 9 3.912 -5.715 2.716 1.00 0.00 C ATOM 114 O GLN A 9 3.082 -6.275 2.002 1.00 0.00 O ATOM 115 CB GLN A 9 5.894 -7.217 2.992 1.00 0.00 C ATOM 116 CG GLN A 9 6.976 -6.287 2.476 1.00 0.00 C ATOM 117 CD GLN A 9 7.909 -6.969 1.497 1.00 0.00 C ATOM 118 OE1 GLN A 9 7.922 -6.650 0.309 1.00 0.00 O ATOM 119 NE2 GLN A 9 8.696 -7.918 1.994 1.00 0.00 N ATOM 0 H GLN A 9 4.333 -8.390 4.492 1.00 0.00 H new ATOM 0 HA GLN A 9 5.174 -5.776 4.419 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.343 -7.940 3.673 1.00 0.00 H new ATOM 0 HB3 GLN A 9 5.482 -7.780 2.155 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.512 -5.428 1.992 1.00 0.00 H new ATOM 0 HG3 GLN A 9 7.554 -5.905 3.318 1.00 0.00 H new ATOM 0 HE21 GLN A 9 8.651 -8.150 2.986 1.00 0.00 H new ATOM 0 HE22 GLN A 9 9.345 -8.414 1.383 1.00 0.00 H new ATOM 128 N ASN A 10 4.150 -4.410 2.679 1.00 0.00 N ATOM 129 CA ASN A 10 3.441 -3.512 1.779 1.00 0.00 C ATOM 130 C ASN A 10 1.939 -3.586 1.976 1.00 0.00 C ATOM 131 O ASN A 10 1.167 -3.333 1.049 1.00 0.00 O ATOM 132 CB ASN A 10 3.798 -3.819 0.322 1.00 0.00 C ATOM 133 CG ASN A 10 5.285 -3.708 0.052 1.00 0.00 C ATOM 134 OD1 ASN A 10 5.927 -4.672 -0.363 1.00 0.00 O ATOM 135 ND2 ASN A 10 5.841 -2.524 0.285 1.00 0.00 N ATOM 0 H ASN A 10 4.839 -3.946 3.271 1.00 0.00 H new ATOM 0 HA ASN A 10 3.758 -2.497 2.017 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.461 -4.825 0.073 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.261 -3.132 -0.332 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.838 -2.387 0.120 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.271 -1.752 0.629 1.00 0.00 H new ATOM 142 N GLU A 11 1.525 -3.913 3.188 1.00 0.00 N ATOM 143 CA GLU A 11 0.102 -3.997 3.490 1.00 0.00 C ATOM 144 C GLU A 11 -0.304 -2.947 4.509 1.00 0.00 C ATOM 145 O GLU A 11 0.441 -2.665 5.448 1.00 0.00 O ATOM 146 CB GLU A 11 -0.269 -5.408 3.956 1.00 0.00 C ATOM 147 CG GLU A 11 -1.378 -6.055 3.135 1.00 0.00 C ATOM 148 CD GLU A 11 -1.110 -7.518 2.838 1.00 0.00 C ATOM 149 OE1 GLU A 11 -0.160 -7.805 2.080 1.00 0.00 O ATOM 150 OE2 GLU A 11 -1.853 -8.377 3.360 1.00 0.00 O ATOM 0 H GLU A 11 2.143 -4.123 3.972 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.454 -3.792 2.575 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.618 -6.040 3.913 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.580 -5.366 5.000 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.322 -5.965 3.672 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.493 -5.513 2.196 1.00 0.00 H new ATOM 157 N TYR A 12 -1.487 -2.348 4.315 1.00 0.00 N ATOM 158 CA TYR A 12 -1.943 -1.304 5.244 1.00 0.00 C ATOM 159 C TYR A 12 -3.222 -1.691 5.970 1.00 0.00 C ATOM 160 O TYR A 12 -4.255 -1.941 5.350 1.00 0.00 O ATOM 161 CB TYR A 12 -2.122 0.042 4.532 1.00 0.00 C ATOM 162 CG TYR A 12 -3.295 0.120 3.573 1.00 0.00 C ATOM 163 CD1 TYR A 12 -4.555 0.503 4.009 1.00 0.00 C ATOM 164 CD2 TYR A 12 -3.128 -0.165 2.227 1.00 0.00 C ATOM 165 CE1 TYR A 12 -5.617 0.601 3.128 1.00 0.00 C ATOM 166 CE2 TYR A 12 -4.184 -0.074 1.340 1.00 0.00 C ATOM 167 CZ TYR A 12 -5.426 0.309 1.794 1.00 0.00 C ATOM 168 OH TYR A 12 -6.480 0.405 0.911 1.00 0.00 O ATOM 0 H TYR A 12 -2.128 -2.558 3.550 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.159 -1.199 5.994 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.239 0.820 5.286 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.209 0.267 3.981 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -4.709 0.728 5.054 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.155 -0.464 1.865 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -6.591 0.905 3.483 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -4.035 -0.302 0.295 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.142 0.643 0.023 1.00 0.00 H new ATOM 178 N PHE A 13 -3.136 -1.721 7.297 1.00 0.00 N ATOM 179 CA PHE A 13 -4.273 -2.064 8.145 1.00 0.00 C ATOM 180 C PHE A 13 -5.287 -0.931 8.175 1.00 0.00 C ATOM 181 O PHE A 13 -5.216 -0.050 9.028 1.00 0.00 O ATOM 182 CB PHE A 13 -3.800 -2.360 9.572 1.00 0.00 C ATOM 183 CG PHE A 13 -4.915 -2.577 10.551 1.00 0.00 C ATOM 184 CD1 PHE A 13 -5.741 -3.686 10.450 1.00 0.00 C ATOM 185 CD2 PHE A 13 -5.133 -1.673 11.573 1.00 0.00 C ATOM 186 CE1 PHE A 13 -6.766 -3.884 11.353 1.00 0.00 C ATOM 187 CE2 PHE A 13 -6.155 -1.863 12.478 1.00 0.00 C ATOM 188 CZ PHE A 13 -6.976 -2.972 12.370 1.00 0.00 C ATOM 0 H PHE A 13 -2.281 -1.510 7.812 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.748 -2.952 7.728 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.166 -3.246 9.557 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.182 -1.531 9.918 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.581 -4.402 9.657 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.495 -0.807 11.664 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.404 -4.751 11.265 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.315 -1.147 13.271 1.00 0.00 H new ATOM 0 HZ PHE A 13 -7.778 -3.124 13.078 1.00 0.00 H new ATOM 198 N ASP A 14 -6.240 -0.965 7.257 1.00 0.00 N ATOM 199 CA ASP A 14 -7.268 0.064 7.216 1.00 0.00 C ATOM 200 C ASP A 14 -8.101 0.023 8.483 1.00 0.00 C ATOM 201 O ASP A 14 -8.929 -0.866 8.658 1.00 0.00 O ATOM 202 CB ASP A 14 -8.176 -0.123 6.006 1.00 0.00 C ATOM 203 CG ASP A 14 -8.736 1.192 5.502 1.00 0.00 C ATOM 204 OD1 ASP A 14 -9.271 1.963 6.327 1.00 0.00 O ATOM 205 OD2 ASP A 14 -8.642 1.451 4.284 1.00 0.00 O ATOM 0 H ASP A 14 -6.324 -1.684 6.538 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.773 1.032 7.137 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.617 -0.608 5.206 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -8.998 -0.789 6.270 1.00 0.00 H new ATOM 210 N SER A 15 -7.884 0.988 9.368 1.00 0.00 N ATOM 211 CA SER A 15 -8.634 1.048 10.612 1.00 0.00 C ATOM 212 C SER A 15 -10.130 1.020 10.333 1.00 0.00 C ATOM 213 O SER A 15 -10.927 0.648 11.194 1.00 0.00 O ATOM 214 CB SER A 15 -8.265 2.307 11.402 1.00 0.00 C ATOM 215 OG SER A 15 -8.358 3.469 10.592 1.00 0.00 O ATOM 0 H SER A 15 -7.199 1.734 9.247 1.00 0.00 H new ATOM 0 HA SER A 15 -8.375 0.175 11.211 1.00 0.00 H new ATOM 0 HB2 SER A 15 -8.927 2.407 12.262 1.00 0.00 H new ATOM 0 HB3 SER A 15 -7.251 2.212 11.790 1.00 0.00 H new ATOM 0 HG SER A 15 -8.119 4.258 11.122 1.00 0.00 H new ATOM 221 N LEU A 16 -10.504 1.404 9.118 1.00 0.00 N ATOM 222 CA LEU A 16 -11.903 1.407 8.724 1.00 0.00 C ATOM 223 C LEU A 16 -12.329 0.023 8.241 1.00 0.00 C ATOM 224 O LEU A 16 -13.506 -0.331 8.309 1.00 0.00 O ATOM 225 CB LEU A 16 -12.147 2.444 7.627 1.00 0.00 C ATOM 226 CG LEU A 16 -13.594 2.538 7.141 1.00 0.00 C ATOM 227 CD1 LEU A 16 -13.886 3.930 6.606 1.00 0.00 C ATOM 228 CD2 LEU A 16 -13.871 1.482 6.080 1.00 0.00 C ATOM 0 H LEU A 16 -9.858 1.716 8.393 1.00 0.00 H new ATOM 0 HA LEU A 16 -12.502 1.671 9.596 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -11.839 3.422 7.997 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -11.508 2.209 6.776 1.00 0.00 H new ATOM 0 HG LEU A 16 -14.256 2.352 7.987 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -14.920 3.979 6.264 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -13.730 4.664 7.397 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -13.218 4.147 5.773 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -14.905 1.564 5.746 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -13.203 1.634 5.232 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -13.703 0.491 6.501 1.00 0.00 H new ATOM 240 N LEU A 17 -11.365 -0.756 7.744 1.00 0.00 N ATOM 241 CA LEU A 17 -11.643 -2.097 7.242 1.00 0.00 C ATOM 242 C LEU A 17 -11.242 -3.173 8.250 1.00 0.00 C ATOM 243 O LEU A 17 -11.731 -4.301 8.180 1.00 0.00 O ATOM 244 CB LEU A 17 -10.896 -2.325 5.928 1.00 0.00 C ATOM 245 CG LEU A 17 -11.179 -1.293 4.835 1.00 0.00 C ATOM 246 CD1 LEU A 17 -10.205 -1.460 3.677 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.617 -1.413 4.346 1.00 0.00 C ATOM 0 H LEU A 17 -10.386 -0.478 7.680 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.718 -2.172 7.077 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.825 -2.331 6.133 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.153 -3.314 5.548 1.00 0.00 H new ATOM 0 HG LEU A 17 -11.042 -0.298 5.258 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.422 -0.717 2.909 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.185 -1.323 4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.310 -2.459 3.255 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.800 -0.671 3.569 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.781 -2.411 3.941 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.300 -1.243 5.178 1.00 0.00 H new ATOM 259 N HIS A 18 -10.338 -2.839 9.173 1.00 0.00 N ATOM 260 CA HIS A 18 -9.879 -3.808 10.160 1.00 0.00 C ATOM 261 C HIS A 18 -9.183 -4.963 9.458 1.00 0.00 C ATOM 262 O HIS A 18 -9.536 -6.129 9.635 1.00 0.00 O ATOM 263 CB HIS A 18 -11.046 -4.328 10.988 1.00 0.00 C ATOM 264 CG HIS A 18 -11.411 -3.438 12.136 1.00 0.00 C ATOM 265 ND1 HIS A 18 -12.316 -2.403 12.028 1.00 0.00 N ATOM 266 CD2 HIS A 18 -10.983 -3.429 13.422 1.00 0.00 C ATOM 267 CE1 HIS A 18 -12.427 -1.794 13.196 1.00 0.00 C ATOM 268 NE2 HIS A 18 -11.629 -2.397 14.058 1.00 0.00 N ATOM 0 H HIS A 18 -9.915 -1.914 9.255 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.175 -3.316 10.831 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -11.915 -4.447 10.341 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.796 -5.317 11.371 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.268 -4.107 13.864 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -13.062 -0.947 13.409 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -11.511 -2.138 15.038 1.00 0.00 H new ATOM 277 N ALA A 19 -8.199 -4.613 8.649 1.00 0.00 N ATOM 278 CA ALA A 19 -7.436 -5.569 7.888 1.00 0.00 C ATOM 279 C ALA A 19 -6.324 -4.876 7.140 1.00 0.00 C ATOM 280 O ALA A 19 -6.449 -3.725 6.725 1.00 0.00 O ATOM 281 CB ALA A 19 -8.315 -6.287 6.882 1.00 0.00 C ATOM 0 H ALA A 19 -7.909 -3.646 8.505 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.022 -6.292 8.590 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.715 -7.003 6.320 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.112 -6.814 7.406 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.750 -5.561 6.195 1.00 0.00 H new ATOM 287 N CYS A 20 -5.259 -5.605 6.953 1.00 0.00 N ATOM 288 CA CYS A 20 -4.119 -5.102 6.215 1.00 0.00 C ATOM 289 C CYS A 20 -4.378 -5.256 4.714 1.00 0.00 C ATOM 290 O CYS A 20 -4.405 -6.366 4.182 1.00 0.00 O ATOM 291 CB CYS A 20 -2.831 -5.829 6.614 1.00 0.00 C ATOM 292 SG CYS A 20 -2.450 -5.779 8.397 1.00 0.00 S ATOM 0 H CYS A 20 -5.150 -6.557 7.302 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.987 -4.047 6.456 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.906 -6.870 6.301 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.997 -5.390 6.066 1.00 0.00 H new ATOM 297 N ILE A 21 -4.598 -4.128 4.057 1.00 0.00 N ATOM 298 CA ILE A 21 -4.889 -4.088 2.624 1.00 0.00 C ATOM 299 C ILE A 21 -3.659 -3.660 1.832 1.00 0.00 C ATOM 300 O ILE A 21 -2.909 -2.793 2.267 1.00 0.00 O ATOM 301 CB ILE A 21 -6.037 -3.090 2.340 1.00 0.00 C ATOM 302 CG1 ILE A 21 -7.389 -3.652 2.802 1.00 0.00 C ATOM 303 CG2 ILE A 21 -6.118 -2.720 0.860 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.366 -4.303 4.167 1.00 0.00 C ATOM 0 H ILE A 21 -4.581 -3.209 4.500 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.184 -5.091 2.315 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.812 -2.188 2.908 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -8.120 -2.843 2.812 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -7.733 -4.383 2.071 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.937 -2.018 0.705 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.181 -2.259 0.548 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.294 -3.619 0.269 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.362 -4.671 4.411 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.663 -5.136 4.161 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.056 -3.572 4.914 1.00 0.00 H new ATOM 316 N PRO A 22 -3.428 -4.254 0.652 1.00 0.00 N ATOM 317 CA PRO A 22 -2.272 -3.903 -0.173 1.00 0.00 C ATOM 318 C PRO A 22 -2.404 -2.532 -0.834 1.00 0.00 C ATOM 319 O PRO A 22 -3.507 -2.067 -1.118 1.00 0.00 O ATOM 320 CB PRO A 22 -2.241 -5.010 -1.226 1.00 0.00 C ATOM 321 CG PRO A 22 -3.664 -5.426 -1.357 1.00 0.00 C ATOM 322 CD PRO A 22 -4.249 -5.312 0.031 1.00 0.00 C ATOM 0 HA PRO A 22 -1.361 -3.832 0.421 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -1.843 -4.648 -2.174 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.610 -5.841 -0.912 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.196 -4.786 -2.061 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.741 -6.446 -1.733 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.304 -5.040 0.003 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -4.177 -6.252 0.578 1.00 0.00 H new ATOM 330 N CYS A 23 -1.261 -1.887 -1.062 1.00 0.00 N ATOM 331 CA CYS A 23 -1.224 -0.555 -1.669 1.00 0.00 C ATOM 332 C CYS A 23 -0.943 -0.615 -3.170 1.00 0.00 C ATOM 333 O CYS A 23 -1.308 0.299 -3.905 1.00 0.00 O ATOM 334 CB CYS A 23 -0.156 0.306 -0.988 1.00 0.00 C ATOM 335 SG CYS A 23 0.181 -0.144 0.747 1.00 0.00 S ATOM 0 H CYS A 23 -0.342 -2.267 -0.834 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.209 -0.110 -1.527 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.771 0.231 -1.557 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.469 1.349 -1.026 1.00 0.00 H new ATOM 340 N GLN A 24 -0.287 -1.679 -3.622 1.00 0.00 N ATOM 341 CA GLN A 24 0.041 -1.822 -5.040 1.00 0.00 C ATOM 342 C GLN A 24 -1.186 -1.615 -5.915 1.00 0.00 C ATOM 343 O GLN A 24 -1.202 -0.753 -6.794 1.00 0.00 O ATOM 344 CB GLN A 24 0.659 -3.195 -5.315 1.00 0.00 C ATOM 345 CG GLN A 24 1.033 -3.412 -6.773 1.00 0.00 C ATOM 346 CD GLN A 24 2.093 -2.441 -7.259 1.00 0.00 C ATOM 347 OE1 GLN A 24 1.960 -1.227 -7.104 1.00 0.00 O ATOM 348 NE2 GLN A 24 3.153 -2.974 -7.853 1.00 0.00 N ATOM 0 H GLN A 24 0.027 -2.451 -3.034 1.00 0.00 H new ATOM 0 HA GLN A 24 0.770 -1.051 -5.290 1.00 0.00 H new ATOM 0 HB2 GLN A 24 1.550 -3.313 -4.698 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -0.045 -3.969 -5.010 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.394 -4.432 -6.903 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.141 -3.309 -7.391 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.222 -3.986 -7.960 1.00 0.00 H new ATOM 0 HE22 GLN A 24 3.899 -2.372 -8.202 1.00 0.00 H new ATOM 357 N LEU A 25 -2.211 -2.405 -5.659 1.00 0.00 N ATOM 358 CA LEU A 25 -3.455 -2.314 -6.407 1.00 0.00 C ATOM 359 C LEU A 25 -4.165 -0.985 -6.144 1.00 0.00 C ATOM 360 O LEU A 25 -5.167 -0.672 -6.787 1.00 0.00 O ATOM 361 CB LEU A 25 -4.378 -3.483 -6.046 1.00 0.00 C ATOM 362 CG LEU A 25 -4.779 -4.378 -7.221 1.00 0.00 C ATOM 363 CD1 LEU A 25 -5.542 -3.577 -8.267 1.00 0.00 C ATOM 364 CD2 LEU A 25 -3.550 -5.033 -7.838 1.00 0.00 C ATOM 0 H LEU A 25 -2.208 -3.122 -4.934 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.212 -2.364 -7.468 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.884 -4.097 -5.293 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.283 -3.084 -5.588 1.00 0.00 H new ATOM 0 HG LEU A 25 -5.435 -5.164 -6.846 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.819 -4.230 -9.095 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.443 -3.158 -7.819 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.911 -2.769 -8.638 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.855 -5.666 -8.672 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.869 -4.262 -8.198 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -3.046 -5.641 -7.087 1.00 0.00 H new ATOM 376 N ARG A 26 -3.647 -0.207 -5.192 1.00 0.00 N ATOM 377 CA ARG A 26 -4.241 1.079 -4.846 1.00 0.00 C ATOM 378 C ARG A 26 -3.317 2.243 -5.180 1.00 0.00 C ATOM 379 O ARG A 26 -3.666 3.406 -4.980 1.00 0.00 O ATOM 380 CB ARG A 26 -4.593 1.121 -3.365 1.00 0.00 C ATOM 381 CG ARG A 26 -5.273 -0.141 -2.858 1.00 0.00 C ATOM 382 CD ARG A 26 -6.743 -0.177 -3.247 1.00 0.00 C ATOM 383 NE ARG A 26 -7.461 1.002 -2.760 1.00 0.00 N ATOM 384 CZ ARG A 26 -8.474 0.962 -1.896 1.00 0.00 C ATOM 385 NH1 ARG A 26 -8.928 -0.197 -1.431 1.00 0.00 N ATOM 386 NH2 ARG A 26 -9.047 2.092 -1.503 1.00 0.00 N ATOM 0 H ARG A 26 -2.818 -0.448 -4.649 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.147 1.183 -5.443 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.682 1.288 -2.790 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.247 1.973 -3.181 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -4.767 -1.017 -3.264 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.181 -0.194 -1.773 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.831 -0.234 -4.332 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.205 -1.077 -2.842 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.166 1.915 -3.105 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.500 -1.071 -1.735 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.704 -0.212 -0.770 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.712 2.986 -1.862 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -9.823 2.067 -0.842 1.00 0.00 H new ATOM 400 N CYS A 27 -2.142 1.917 -5.682 1.00 0.00 N ATOM 401 CA CYS A 27 -1.147 2.929 -6.051 1.00 0.00 C ATOM 402 C CYS A 27 -1.603 3.724 -7.280 1.00 0.00 C ATOM 403 O CYS A 27 -0.899 3.779 -8.289 1.00 0.00 O ATOM 404 CB CYS A 27 0.215 2.282 -6.332 1.00 0.00 C ATOM 405 SG CYS A 27 1.531 3.473 -6.745 1.00 0.00 S ATOM 0 H CYS A 27 -1.843 0.956 -5.848 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.046 3.612 -5.207 1.00 0.00 H new ATOM 0 HB2 CYS A 27 0.520 1.708 -5.457 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.107 1.576 -7.155 1.00 0.00 H new ATOM 410 N SER A 28 -2.783 4.337 -7.194 1.00 0.00 N ATOM 411 CA SER A 28 -3.319 5.110 -8.281 1.00 0.00 C ATOM 412 C SER A 28 -4.344 6.131 -7.785 1.00 0.00 C ATOM 413 O SER A 28 -5.510 6.100 -8.180 1.00 0.00 O ATOM 414 CB SER A 28 -3.953 4.174 -9.300 1.00 0.00 C ATOM 415 OG SER A 28 -3.109 3.985 -10.422 1.00 0.00 O ATOM 0 H SER A 28 -3.381 4.304 -6.368 1.00 0.00 H new ATOM 0 HA SER A 28 -2.505 5.663 -8.750 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.161 3.211 -8.833 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.909 4.583 -9.627 1.00 0.00 H new ATOM 0 HG SER A 28 -2.184 3.867 -10.120 1.00 0.00 H new ATOM 421 N SER A 29 -3.900 7.041 -6.922 1.00 0.00 N ATOM 422 CA SER A 29 -4.774 8.075 -6.382 1.00 0.00 C ATOM 423 C SER A 29 -5.923 7.472 -5.585 1.00 0.00 C ATOM 424 O SER A 29 -6.396 6.372 -5.875 1.00 0.00 O ATOM 425 CB SER A 29 -5.321 8.944 -7.511 1.00 0.00 C ATOM 426 OG SER A 29 -6.477 8.365 -8.094 1.00 0.00 O ATOM 0 H SER A 29 -2.939 7.082 -6.582 1.00 0.00 H new ATOM 0 HA SER A 29 -4.183 8.692 -5.706 1.00 0.00 H new ATOM 0 HB2 SER A 29 -5.563 9.935 -7.126 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.554 9.077 -8.274 1.00 0.00 H new ATOM 0 HG SER A 29 -6.244 7.502 -8.495 1.00 0.00 H new ATOM 432 N ASN A 30 -6.361 8.213 -4.579 1.00 0.00 N ATOM 433 CA ASN A 30 -7.461 7.790 -3.712 1.00 0.00 C ATOM 434 C ASN A 30 -7.048 6.618 -2.825 1.00 0.00 C ATOM 435 O ASN A 30 -7.788 5.646 -2.676 1.00 0.00 O ATOM 436 CB ASN A 30 -8.688 7.416 -4.550 1.00 0.00 C ATOM 437 CG ASN A 30 -9.782 8.462 -4.464 1.00 0.00 C ATOM 438 OD1 ASN A 30 -9.982 9.247 -5.391 1.00 0.00 O ATOM 439 ND2 ASN A 30 -10.496 8.479 -3.344 1.00 0.00 N ATOM 0 H ASN A 30 -5.968 9.123 -4.337 1.00 0.00 H new ATOM 0 HA ASN A 30 -7.718 8.628 -3.064 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -8.390 7.290 -5.591 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.078 6.456 -4.211 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -11.245 9.162 -3.227 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -10.296 7.809 -2.601 1.00 0.00 H new ATOM 446 N THR A 31 -5.865 6.725 -2.225 1.00 0.00 N ATOM 447 CA THR A 31 -5.353 5.688 -1.353 1.00 0.00 C ATOM 448 C THR A 31 -4.154 6.192 -0.550 1.00 0.00 C ATOM 449 O THR A 31 -3.023 5.763 -0.783 1.00 0.00 O ATOM 450 CB THR A 31 -4.954 4.460 -2.171 1.00 0.00 C ATOM 451 OG1 THR A 31 -6.076 3.926 -2.849 1.00 0.00 O ATOM 452 CG2 THR A 31 -4.352 3.349 -1.336 1.00 0.00 C ATOM 0 H THR A 31 -5.245 7.527 -2.332 1.00 0.00 H new ATOM 0 HA THR A 31 -6.143 5.411 -0.655 1.00 0.00 H new ATOM 0 HB THR A 31 -4.198 4.814 -2.871 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.898 4.291 -2.460 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.092 2.509 -1.981 1.00 0.00 H new ATOM 0 HG22 THR A 31 -3.455 3.714 -0.837 1.00 0.00 H new ATOM 0 HG23 THR A 31 -5.075 3.023 -0.589 1.00 0.00 H new ATOM 460 N PRO A 32 -4.375 7.120 0.405 1.00 0.00 N ATOM 461 CA PRO A 32 -3.301 7.678 1.230 1.00 0.00 C ATOM 462 C PRO A 32 -2.328 6.610 1.721 1.00 0.00 C ATOM 463 O PRO A 32 -2.596 5.910 2.696 1.00 0.00 O ATOM 464 CB PRO A 32 -4.041 8.323 2.418 1.00 0.00 C ATOM 465 CG PRO A 32 -5.484 7.966 2.245 1.00 0.00 C ATOM 466 CD PRO A 32 -5.669 7.707 0.763 1.00 0.00 C ATOM 0 HA PRO A 32 -2.689 8.382 0.667 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -3.657 7.949 3.367 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.904 9.404 2.423 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -5.742 7.084 2.832 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -6.131 8.775 2.585 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -6.497 7.026 0.566 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -5.871 8.623 0.209 1.00 0.00 H new ATOM 474 N PRO A 33 -1.179 6.470 1.037 1.00 0.00 N ATOM 475 CA PRO A 33 -0.160 5.491 1.378 1.00 0.00 C ATOM 476 C PRO A 33 0.936 6.073 2.250 1.00 0.00 C ATOM 477 O PRO A 33 2.011 6.413 1.768 1.00 0.00 O ATOM 478 CB PRO A 33 0.386 5.125 0.002 1.00 0.00 C ATOM 479 CG PRO A 33 0.290 6.393 -0.794 1.00 0.00 C ATOM 480 CD PRO A 33 -0.775 7.252 -0.143 1.00 0.00 C ATOM 0 HA PRO A 33 -0.550 4.652 1.955 1.00 0.00 H new ATOM 0 HB2 PRO A 33 1.416 4.774 0.065 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -0.196 4.325 -0.455 1.00 0.00 H new ATOM 0 HG2 PRO A 33 1.248 6.912 -0.807 1.00 0.00 H new ATOM 0 HG3 PRO A 33 0.030 6.178 -1.830 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.384 8.230 0.139 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.615 7.426 -0.815 1.00 0.00 H new ATOM 488 N LEU A 34 0.664 6.184 3.541 1.00 0.00 N ATOM 489 CA LEU A 34 1.658 6.727 4.459 1.00 0.00 C ATOM 490 C LEU A 34 2.827 5.759 4.617 1.00 0.00 C ATOM 491 O LEU A 34 3.982 6.154 4.457 1.00 0.00 O ATOM 492 CB LEU A 34 1.044 7.093 5.821 1.00 0.00 C ATOM 493 CG LEU A 34 -0.288 7.842 5.760 1.00 0.00 C ATOM 494 CD1 LEU A 34 -0.730 8.248 7.158 1.00 0.00 C ATOM 495 CD2 LEU A 34 -0.176 9.064 4.860 1.00 0.00 C ATOM 0 H LEU A 34 -0.219 5.912 3.973 1.00 0.00 H new ATOM 0 HA LEU A 34 2.037 7.653 4.026 1.00 0.00 H new ATOM 0 HB2 LEU A 34 0.900 6.177 6.394 1.00 0.00 H new ATOM 0 HB3 LEU A 34 1.760 7.704 6.371 1.00 0.00 H new ATOM 0 HG LEU A 34 -1.040 7.175 5.338 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -1.679 8.780 7.099 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.851 7.357 7.774 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.023 8.898 7.603 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.134 9.583 4.830 1.00 0.00 H new ATOM 0 HD22 LEU A 34 0.588 9.735 5.252 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.098 8.750 3.853 1.00 0.00 H new ATOM 507 N THR A 35 2.539 4.489 4.892 1.00 0.00 N ATOM 508 CA THR A 35 3.587 3.501 5.017 1.00 0.00 C ATOM 509 C THR A 35 3.872 2.876 3.654 1.00 0.00 C ATOM 510 O THR A 35 4.676 1.951 3.544 1.00 0.00 O ATOM 511 CB THR A 35 3.189 2.420 6.024 1.00 0.00 C ATOM 512 OG1 THR A 35 4.223 1.459 6.163 1.00 0.00 O ATOM 513 CG2 THR A 35 1.919 1.685 5.648 1.00 0.00 C ATOM 0 H THR A 35 1.594 4.130 5.030 1.00 0.00 H new ATOM 0 HA THR A 35 4.490 3.991 5.381 1.00 0.00 H new ATOM 0 HB THR A 35 3.014 2.949 6.961 1.00 0.00 H new ATOM 0 HG1 THR A 35 4.781 1.460 5.357 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.696 0.933 6.405 1.00 0.00 H new ATOM 0 HG22 THR A 35 1.093 2.394 5.586 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.053 1.198 4.682 1.00 0.00 H new ATOM 521 N CYS A 36 3.204 3.385 2.611 1.00 0.00 N ATOM 522 CA CYS A 36 3.398 2.858 1.270 1.00 0.00 C ATOM 523 C CYS A 36 3.817 3.943 0.278 1.00 0.00 C ATOM 524 O CYS A 36 4.145 3.640 -0.869 1.00 0.00 O ATOM 525 CB CYS A 36 2.125 2.172 0.779 1.00 0.00 C ATOM 526 SG CYS A 36 2.125 0.366 1.009 1.00 0.00 S ATOM 0 H CYS A 36 2.534 4.152 2.676 1.00 0.00 H new ATOM 0 HA CYS A 36 4.207 2.130 1.326 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.270 2.595 1.305 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.990 2.394 -0.280 1.00 0.00 H new ATOM 531 N GLN A 37 3.812 5.206 0.707 1.00 0.00 N ATOM 532 CA GLN A 37 4.197 6.300 -0.179 1.00 0.00 C ATOM 533 C GLN A 37 5.542 6.013 -0.823 1.00 0.00 C ATOM 534 O GLN A 37 5.825 6.465 -1.930 1.00 0.00 O ATOM 535 CB GLN A 37 4.250 7.627 0.586 1.00 0.00 C ATOM 536 CG GLN A 37 3.366 8.709 -0.013 1.00 0.00 C ATOM 537 CD GLN A 37 3.804 10.104 0.386 1.00 0.00 C ATOM 538 OE1 GLN A 37 4.725 10.671 -0.202 1.00 0.00 O ATOM 539 NE2 GLN A 37 3.143 10.667 1.392 1.00 0.00 N ATOM 0 H GLN A 37 3.549 5.492 1.650 1.00 0.00 H new ATOM 0 HA GLN A 37 3.443 6.384 -0.962 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.949 7.454 1.619 1.00 0.00 H new ATOM 0 HB3 GLN A 37 5.280 7.983 0.610 1.00 0.00 H new ATOM 0 HG2 GLN A 37 3.380 8.624 -1.100 1.00 0.00 H new ATOM 0 HG3 GLN A 37 2.336 8.550 0.306 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.386 10.161 1.851 1.00 0.00 H new ATOM 0 HE22 GLN A 37 3.393 11.605 1.705 1.00 0.00 H new ATOM 548 N ARG A 38 6.360 5.241 -0.124 1.00 0.00 N ATOM 549 CA ARG A 38 7.670 4.870 -0.627 1.00 0.00 C ATOM 550 C ARG A 38 7.532 3.758 -1.659 1.00 0.00 C ATOM 551 O ARG A 38 8.248 3.731 -2.653 1.00 0.00 O ATOM 552 CB ARG A 38 8.579 4.422 0.522 1.00 0.00 C ATOM 553 CG ARG A 38 9.432 5.545 1.096 1.00 0.00 C ATOM 554 CD ARG A 38 10.612 4.998 1.886 1.00 0.00 C ATOM 555 NE ARG A 38 10.209 4.536 3.213 1.00 0.00 N ATOM 556 CZ ARG A 38 10.223 5.296 4.308 1.00 0.00 C ATOM 557 NH1 ARG A 38 10.620 6.563 4.246 1.00 0.00 N ATOM 558 NH2 ARG A 38 9.837 4.787 5.470 1.00 0.00 N ATOM 0 H ARG A 38 6.137 4.859 0.795 1.00 0.00 H new ATOM 0 HA ARG A 38 8.123 5.740 -1.102 1.00 0.00 H new ATOM 0 HB2 ARG A 38 7.964 4.001 1.318 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.233 3.625 0.168 1.00 0.00 H new ATOM 0 HG2 ARG A 38 9.796 6.177 0.286 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.820 6.175 1.742 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.067 4.174 1.337 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.373 5.772 1.986 1.00 0.00 H new ATOM 0 HE ARG A 38 9.897 3.570 3.307 1.00 0.00 H new ATOM 0 HH11 ARG A 38 10.917 6.961 3.355 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.627 7.137 5.089 1.00 0.00 H new ATOM 0 HH21 ARG A 38 9.530 3.816 5.525 1.00 0.00 H new ATOM 0 HH22 ARG A 38 9.847 5.367 6.309 1.00 0.00 H new ATOM 572 N TYR A 39 6.591 2.846 -1.424 1.00 0.00 N ATOM 573 CA TYR A 39 6.356 1.738 -2.338 1.00 0.00 C ATOM 574 C TYR A 39 5.571 2.188 -3.559 1.00 0.00 C ATOM 575 O TYR A 39 5.936 1.863 -4.686 1.00 0.00 O ATOM 576 CB TYR A 39 5.625 0.588 -1.628 1.00 0.00 C ATOM 577 CG TYR A 39 5.852 -0.760 -2.278 1.00 0.00 C ATOM 578 CD1 TYR A 39 7.101 -1.369 -2.239 1.00 0.00 C ATOM 579 CD2 TYR A 39 4.823 -1.416 -2.945 1.00 0.00 C ATOM 580 CE1 TYR A 39 7.317 -2.591 -2.848 1.00 0.00 C ATOM 581 CE2 TYR A 39 5.032 -2.639 -3.551 1.00 0.00 C ATOM 582 CZ TYR A 39 6.281 -3.222 -3.501 1.00 0.00 C ATOM 583 OH TYR A 39 6.495 -4.437 -4.111 1.00 0.00 O ATOM 0 H TYR A 39 5.980 2.855 -0.607 1.00 0.00 H new ATOM 0 HA TYR A 39 7.328 1.377 -2.673 1.00 0.00 H new ATOM 0 HB2 TYR A 39 5.955 0.543 -0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 39 4.556 0.801 -1.613 1.00 0.00 H new ATOM 0 HD1 TYR A 39 7.915 -0.880 -1.725 1.00 0.00 H new ATOM 0 HD2 TYR A 39 3.844 -0.961 -2.990 1.00 0.00 H new ATOM 0 HE1 TYR A 39 8.294 -3.049 -2.812 1.00 0.00 H new ATOM 0 HE2 TYR A 39 4.221 -3.137 -4.062 1.00 0.00 H new ATOM 0 HH TYR A 39 5.662 -4.746 -4.525 1.00 0.00 H new ATOM 593 N CYS A 40 4.505 2.946 -3.341 1.00 0.00 N ATOM 594 CA CYS A 40 3.695 3.432 -4.451 1.00 0.00 C ATOM 595 C CYS A 40 4.531 4.315 -5.367 1.00 0.00 C ATOM 596 O CYS A 40 4.390 4.261 -6.588 1.00 0.00 O ATOM 597 CB CYS A 40 2.455 4.192 -3.953 1.00 0.00 C ATOM 598 SG CYS A 40 1.415 4.874 -5.282 1.00 0.00 S ATOM 0 H CYS A 40 4.183 3.235 -2.417 1.00 0.00 H new ATOM 0 HA CYS A 40 3.347 2.567 -5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.851 3.520 -3.343 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.778 5.007 -3.305 1.00 0.00 H new ATOM 603 N ASN A 41 5.419 5.113 -4.780 1.00 0.00 N ATOM 604 CA ASN A 41 6.275 5.977 -5.571 1.00 0.00 C ATOM 605 C ASN A 41 7.430 5.182 -6.175 1.00 0.00 C ATOM 606 O ASN A 41 8.145 5.671 -7.049 1.00 0.00 O ATOM 607 CB ASN A 41 6.774 7.176 -4.741 1.00 0.00 C ATOM 608 CG ASN A 41 8.212 7.041 -4.266 1.00 0.00 C ATOM 609 OD1 ASN A 41 9.017 7.964 -4.410 1.00 0.00 O ATOM 610 ND2 ASN A 41 8.537 5.896 -3.687 1.00 0.00 N ATOM 0 H ASN A 41 5.560 5.176 -3.772 1.00 0.00 H new ATOM 0 HA ASN A 41 5.688 6.382 -6.395 1.00 0.00 H new ATOM 0 HB2 ASN A 41 6.683 8.083 -5.339 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.125 7.300 -3.874 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.485 5.751 -3.339 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.839 5.158 -3.588 1.00 0.00 H new ATOM 617 N ALA A 42 7.586 3.941 -5.719 1.00 0.00 N ATOM 618 CA ALA A 42 8.632 3.069 -6.235 1.00 0.00 C ATOM 619 C ALA A 42 8.031 1.828 -6.879 1.00 0.00 C ATOM 620 O ALA A 42 8.671 0.781 -6.960 1.00 0.00 O ATOM 621 CB ALA A 42 9.612 2.683 -5.137 1.00 0.00 C ATOM 0 H ALA A 42 7.002 3.520 -4.996 1.00 0.00 H new ATOM 0 HA ALA A 42 9.181 3.619 -6.999 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.383 2.032 -5.550 1.00 0.00 H new ATOM 0 HB2 ALA A 42 10.076 3.582 -4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 42 9.081 2.158 -4.343 1.00 0.00 H new ATOM 627 N SER A 43 6.798 1.967 -7.349 1.00 0.00 N ATOM 628 CA SER A 43 6.096 0.875 -8.009 1.00 0.00 C ATOM 629 C SER A 43 5.303 1.383 -9.211 1.00 0.00 C ATOM 630 O SER A 43 5.150 0.676 -10.207 1.00 0.00 O ATOM 631 CB SER A 43 5.166 0.153 -7.032 1.00 0.00 C ATOM 632 OG SER A 43 5.738 -1.068 -6.596 1.00 0.00 O ATOM 0 H SER A 43 6.261 2.832 -7.284 1.00 0.00 H new ATOM 0 HA SER A 43 6.845 0.166 -8.363 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.967 0.793 -6.173 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.207 -0.041 -7.513 1.00 0.00 H new ATOM 0 HG SER A 43 5.371 -1.307 -5.719 1.00 0.00 H new ATOM 638 N VAL A 44 4.812 2.618 -9.120 1.00 0.00 N ATOM 639 CA VAL A 44 4.052 3.217 -10.206 1.00 0.00 C ATOM 640 C VAL A 44 4.365 4.698 -10.323 1.00 0.00 C ATOM 641 O VAL A 44 3.476 5.544 -10.241 1.00 0.00 O ATOM 642 CB VAL A 44 2.533 3.045 -10.023 1.00 0.00 C ATOM 643 CG1 VAL A 44 1.793 3.466 -11.283 1.00 0.00 C ATOM 644 CG2 VAL A 44 2.190 1.613 -9.647 1.00 0.00 C ATOM 0 H VAL A 44 4.929 3.220 -8.305 1.00 0.00 H new ATOM 0 HA VAL A 44 4.350 2.696 -11.116 1.00 0.00 H new ATOM 0 HB VAL A 44 2.213 3.691 -9.206 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.721 3.338 -11.135 1.00 0.00 H new ATOM 0 HG12 VAL A 44 2.007 4.513 -11.498 1.00 0.00 H new ATOM 0 HG13 VAL A 44 2.120 2.850 -12.120 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.111 1.518 -9.523 1.00 0.00 H new ATOM 0 HG22 VAL A 44 2.526 0.939 -10.435 1.00 0.00 H new ATOM 0 HG23 VAL A 44 2.687 1.353 -8.712 1.00 0.00 H new ATOM 654 N THR A 45 5.636 5.002 -10.530 1.00 0.00 N ATOM 655 CA THR A 45 6.089 6.354 -10.674 1.00 0.00 C ATOM 656 C THR A 45 7.587 6.402 -10.958 1.00 0.00 C ATOM 657 O THR A 45 8.063 7.280 -11.679 1.00 0.00 O ATOM 658 CB THR A 45 5.762 7.184 -9.430 1.00 0.00 C ATOM 659 OG1 THR A 45 4.990 6.440 -8.503 1.00 0.00 O ATOM 660 CG2 THR A 45 5.006 8.456 -9.740 1.00 0.00 C ATOM 0 H THR A 45 6.378 4.305 -10.601 1.00 0.00 H new ATOM 0 HA THR A 45 5.560 6.786 -11.524 1.00 0.00 H new ATOM 0 HB THR A 45 6.731 7.447 -9.006 1.00 0.00 H new ATOM 0 HG1 THR A 45 4.068 6.368 -8.828 1.00 0.00 H new ATOM 0 HG21 THR A 45 4.807 8.996 -8.814 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.603 9.082 -10.403 1.00 0.00 H new ATOM 0 HG23 THR A 45 4.062 8.209 -10.226 1.00 0.00 H new ATOM 668 N ASN A 46 8.324 5.455 -10.385 1.00 0.00 N ATOM 669 CA ASN A 46 9.767 5.386 -10.576 1.00 0.00 C ATOM 670 C ASN A 46 10.118 5.280 -12.060 1.00 0.00 C ATOM 671 O ASN A 46 10.270 4.182 -12.593 1.00 0.00 O ATOM 672 CB ASN A 46 10.336 4.188 -9.815 1.00 0.00 C ATOM 673 CG ASN A 46 11.774 4.406 -9.391 1.00 0.00 C ATOM 674 OD1 ASN A 46 12.643 4.677 -10.219 1.00 0.00 O ATOM 675 ND2 ASN A 46 12.033 4.289 -8.093 1.00 0.00 N ATOM 0 H ASN A 46 7.944 4.724 -9.784 1.00 0.00 H new ATOM 0 HA ASN A 46 10.209 6.303 -10.187 1.00 0.00 H new ATOM 0 HB2 ASN A 46 9.725 3.997 -8.933 1.00 0.00 H new ATOM 0 HB3 ASN A 46 10.276 3.299 -10.443 1.00 0.00 H new ATOM 0 HD21 ASN A 46 12.983 4.425 -7.748 1.00 0.00 H new ATOM 0 HD22 ASN A 46 11.282 4.063 -7.441 1.00 0.00 H new ATOM 682 N SER A 47 10.250 6.431 -12.717 1.00 0.00 N ATOM 683 CA SER A 47 10.592 6.475 -14.136 1.00 0.00 C ATOM 684 C SER A 47 9.492 5.850 -15.002 1.00 0.00 C ATOM 685 O SER A 47 9.613 4.709 -15.438 1.00 0.00 O ATOM 686 CB SER A 47 11.931 5.762 -14.376 1.00 0.00 C ATOM 687 OG SER A 47 13.010 6.489 -13.805 1.00 0.00 O ATOM 0 H SER A 47 10.125 7.347 -12.287 1.00 0.00 H new ATOM 0 HA SER A 47 10.685 7.521 -14.427 1.00 0.00 H new ATOM 0 HB2 SER A 47 11.895 4.761 -13.946 1.00 0.00 H new ATOM 0 HB3 SER A 47 12.096 5.643 -15.447 1.00 0.00 H new ATOM 0 HG SER A 47 13.850 6.012 -13.971 1.00 0.00 H new ATOM 693 N VAL A 48 8.431 6.624 -15.255 1.00 0.00 N ATOM 694 CA VAL A 48 7.299 6.185 -16.079 1.00 0.00 C ATOM 695 C VAL A 48 6.151 7.178 -15.967 1.00 0.00 C ATOM 696 O VAL A 48 5.394 7.170 -14.997 1.00 0.00 O ATOM 697 CB VAL A 48 6.755 4.795 -15.705 1.00 0.00 C ATOM 698 CG1 VAL A 48 7.384 3.696 -16.563 1.00 0.00 C ATOM 699 CG2 VAL A 48 6.936 4.518 -14.216 1.00 0.00 C ATOM 0 H VAL A 48 8.333 7.573 -14.894 1.00 0.00 H new ATOM 0 HA VAL A 48 7.688 6.129 -17.096 1.00 0.00 H new ATOM 0 HB VAL A 48 5.685 4.791 -15.914 1.00 0.00 H new ATOM 0 HG11 VAL A 48 6.976 2.728 -16.271 1.00 0.00 H new ATOM 0 HG12 VAL A 48 7.161 3.882 -17.614 1.00 0.00 H new ATOM 0 HG13 VAL A 48 8.464 3.694 -16.417 1.00 0.00 H new ATOM 0 HG21 VAL A 48 6.543 3.529 -13.979 1.00 0.00 H new ATOM 0 HG22 VAL A 48 7.996 4.557 -13.965 1.00 0.00 H new ATOM 0 HG23 VAL A 48 6.399 5.270 -13.638 1.00 0.00 H new ATOM 709 N LYS A 49 6.051 8.036 -16.961 1.00 0.00 N ATOM 710 CA LYS A 49 5.025 9.062 -17.016 1.00 0.00 C ATOM 711 C LYS A 49 3.650 8.521 -16.608 1.00 0.00 C ATOM 712 O LYS A 49 3.137 8.842 -15.534 1.00 0.00 O ATOM 713 CB LYS A 49 4.965 9.679 -18.420 1.00 0.00 C ATOM 714 CG LYS A 49 4.699 11.176 -18.400 1.00 0.00 C ATOM 715 CD LYS A 49 5.937 11.990 -18.749 1.00 0.00 C ATOM 716 CE LYS A 49 5.593 13.464 -18.872 1.00 0.00 C ATOM 717 NZ LYS A 49 6.765 14.350 -18.618 1.00 0.00 N ATOM 0 H LYS A 49 6.684 8.043 -17.761 1.00 0.00 H new ATOM 0 HA LYS A 49 5.295 9.836 -16.297 1.00 0.00 H new ATOM 0 HB2 LYS A 49 5.907 9.490 -18.935 1.00 0.00 H new ATOM 0 HB3 LYS A 49 4.183 9.184 -18.995 1.00 0.00 H new ATOM 0 HG2 LYS A 49 3.903 11.410 -19.106 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.344 11.466 -17.411 1.00 0.00 H new ATOM 0 HD2 LYS A 49 6.698 11.852 -17.981 1.00 0.00 H new ATOM 0 HD3 LYS A 49 6.362 11.631 -19.686 1.00 0.00 H new ATOM 0 HE2 LYS A 49 5.204 13.660 -19.871 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.798 13.708 -18.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.476 15.344 -18.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.123 14.185 -17.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 7.515 14.139 -19.307 1.00 0.00 H new HETATM 731 N CY1 A 50 3.168 7.513 -17.350 1.00 0.00 N HETATM 732 CA CY1 A 50 1.846 6.882 -17.134 1.00 0.00 C HETATM 733 CB CY1 A 50 0.931 7.118 -18.351 1.00 0.00 C HETATM 734 SG CY1 A 50 0.788 8.888 -18.812 1.00 0.00 S HETATM 735 CD CY1 A 50 -0.654 8.911 -19.934 1.00 0.00 C HETATM 736 NE CY1 A 50 -1.712 8.042 -19.420 1.00 0.00 N HETATM 737 CZ CY1 A 50 -2.555 8.413 -18.444 1.00 0.00 C HETATM 738 OAC CY1 A 50 -2.617 9.557 -18.064 1.00 0.00 O HETATM 739 CM CY1 A 50 -3.359 7.300 -17.829 1.00 0.00 C HETATM 740 C CY1 A 50 1.902 5.397 -16.776 1.00 0.00 C HETATM 741 O CY1 A 50 1.134 4.574 -17.215 1.00 0.00 O HETATM 0 HM3 CY1 A 50 -3.968 6.823 -18.597 1.00 0.00 H new HETATM 0 HM2 CY1 A 50 -2.685 6.564 -17.391 1.00 0.00 H new HETATM 0 HM1 CY1 A 50 -4.007 7.706 -17.052 1.00 0.00 H new HETATM 0 HE CY1 A 50 -1.814 7.110 -19.822 1.00 0.00 H new HETATM 0 HD3 CY1 A 50 -1.028 9.930 -20.035 1.00 0.00 H new HETATM 0 HD2 CY1 A 50 -0.354 8.581 -20.929 1.00 0.00 H new HETATM 0 HB3 CY1 A 50 1.317 6.557 -19.202 1.00 0.00 H new HETATM 0 HB2 CY1 A 50 -0.062 6.724 -18.133 1.00 0.00 H new HETATM 0 HA CY1 A 50 1.426 7.373 -16.256 1.00 0.00 H new HETATM 752 N NH2 A 51 3.009 4.954 -16.184 1.00 0.00 N TER 755 NH2 A 51