USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 504 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 35 GLN : amide:sc= -1.16! K(o=-2.1!,f=-0.94) USER MOD Set 1.2: A 48 THR OG1 : rot 180:sc= -0.912 USER MOD Set 2.1: A 15 SER OG : rot -83:sc= 0.328 USER MOD Set 2.2: A 16 CYS SG : rot 180:sc= 1.04 USER MOD Single : A 4 MET CE :methyl -159:sc= -1.39 (180deg=-2.02) USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN : amide:sc= 0.00436 X(o=0.0044,f=0) USER MOD Single : A 14 MET CE :methyl -156:sc= -0.96 (180deg=-2.21!) USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 19 CYS SG : rot 140:sc= -0.11 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 77:sc= 0.0398 USER MOD Single : A 26 SER OG : rot 63:sc= 1.28 USER MOD Single : A 28 LYS NZ :NH3+ -165:sc= -0.0425 (180deg=-0.296) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -0.068 X(o=-0.068,f=-0.099) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 51 SER OG : rot -38:sc= 0.247 USER MOD Single : A 52 SER OG : rot 117:sc= 0.181 USER MOD Single : A 55 THR OG1 : rot -57:sc= 1.1 USER MOD Single : A 57 LYS NZ :NH3+ 165:sc= -0.0354 (180deg=-0.27) USER MOD Single : A 66 GLN : amide:sc= -0.0413 X(o=-0.041,f=-0.035) USER MOD Single : A 68 TYR OH : rot 130:sc= -1.2 USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 16.365 -2.789 0.488 1.00 0.00 N ATOM 29 CA ALA A 3 15.850 -3.047 1.823 1.00 0.00 C ATOM 30 C ALA A 3 14.383 -3.422 1.749 1.00 0.00 C ATOM 31 O ALA A 3 13.516 -2.550 1.698 1.00 0.00 O ATOM 32 CB ALA A 3 16.043 -1.836 2.722 1.00 0.00 C ATOM 0 HA ALA A 3 16.407 -3.879 2.253 1.00 0.00 H new ATOM 0 HB1 ALA A 3 15.650 -2.054 3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 3 17.105 -1.603 2.795 1.00 0.00 H new ATOM 0 HB3 ALA A 3 15.512 -0.982 2.301 1.00 0.00 H new ATOM 38 N MET A 4 14.110 -4.716 1.738 1.00 0.00 N ATOM 39 CA MET A 4 12.755 -5.199 1.554 1.00 0.00 C ATOM 40 C MET A 4 12.029 -5.269 2.887 1.00 0.00 C ATOM 41 O MET A 4 12.177 -6.233 3.640 1.00 0.00 O ATOM 42 CB MET A 4 12.751 -6.570 0.881 1.00 0.00 C ATOM 43 CG MET A 4 13.609 -6.642 -0.375 1.00 0.00 C ATOM 44 SD MET A 4 13.299 -5.284 -1.524 1.00 0.00 S ATOM 45 CE MET A 4 11.557 -5.511 -1.854 1.00 0.00 C ATOM 0 H MET A 4 14.809 -5.449 1.854 1.00 0.00 H new ATOM 0 HA MET A 4 12.232 -4.496 0.905 1.00 0.00 H new ATOM 0 HB2 MET A 4 13.104 -7.315 1.594 1.00 0.00 H new ATOM 0 HB3 MET A 4 11.725 -6.835 0.625 1.00 0.00 H new ATOM 0 HG2 MET A 4 14.661 -6.636 -0.090 1.00 0.00 H new ATOM 0 HG3 MET A 4 13.422 -7.589 -0.882 1.00 0.00 H new ATOM 0 HE1 MET A 4 11.297 -5.020 -2.792 1.00 0.00 H new ATOM 0 HE2 MET A 4 11.337 -6.576 -1.929 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.973 -5.076 -1.043 1.00 0.00 H new ATOM 55 N GLU A 5 11.260 -4.235 3.178 1.00 0.00 N ATOM 56 CA GLU A 5 10.514 -4.157 4.424 1.00 0.00 C ATOM 57 C GLU A 5 9.053 -4.507 4.193 1.00 0.00 C ATOM 58 O GLU A 5 8.416 -3.978 3.281 1.00 0.00 O ATOM 59 CB GLU A 5 10.626 -2.755 5.026 1.00 0.00 C ATOM 60 CG GLU A 5 12.045 -2.370 5.409 1.00 0.00 C ATOM 61 CD GLU A 5 12.595 -3.214 6.542 1.00 0.00 C ATOM 62 OE1 GLU A 5 13.133 -4.304 6.273 1.00 0.00 O ATOM 63 OE2 GLU A 5 12.499 -2.783 7.711 1.00 0.00 O ATOM 0 H GLU A 5 11.135 -3.431 2.563 1.00 0.00 H new ATOM 0 HA GLU A 5 10.940 -4.876 5.123 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.242 -2.029 4.309 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.991 -2.696 5.910 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.692 -2.472 4.538 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.066 -1.320 5.700 1.00 0.00 H new ATOM 70 N GLN A 6 8.529 -5.401 5.015 1.00 0.00 N ATOM 71 CA GLN A 6 7.137 -5.803 4.922 1.00 0.00 C ATOM 72 C GLN A 6 6.317 -5.048 5.954 1.00 0.00 C ATOM 73 O GLN A 6 6.433 -5.299 7.154 1.00 0.00 O ATOM 74 CB GLN A 6 6.993 -7.305 5.145 1.00 0.00 C ATOM 75 CG GLN A 6 7.861 -8.140 4.222 1.00 0.00 C ATOM 76 CD GLN A 6 7.719 -9.625 4.471 1.00 0.00 C ATOM 77 OE1 GLN A 6 6.655 -10.103 4.862 1.00 0.00 O ATOM 78 NE2 GLN A 6 8.789 -10.367 4.248 1.00 0.00 N ATOM 0 H GLN A 6 9.051 -5.864 5.759 1.00 0.00 H new ATOM 0 HA GLN A 6 6.772 -5.566 3.922 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.248 -7.537 6.179 1.00 0.00 H new ATOM 0 HB3 GLN A 6 5.950 -7.587 5.003 1.00 0.00 H new ATOM 0 HG2 GLN A 6 7.597 -7.923 3.187 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.904 -7.852 4.352 1.00 0.00 H new ATOM 0 HE21 GLN A 6 9.653 -9.932 3.924 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.751 -11.375 4.400 1.00 0.00 H new ATOM 87 N LEU A 7 5.508 -4.112 5.490 1.00 0.00 N ATOM 88 CA LEU A 7 4.715 -3.281 6.382 1.00 0.00 C ATOM 89 C LEU A 7 3.229 -3.530 6.174 1.00 0.00 C ATOM 90 O LEU A 7 2.785 -3.799 5.057 1.00 0.00 O ATOM 91 CB LEU A 7 5.032 -1.799 6.154 1.00 0.00 C ATOM 92 CG LEU A 7 6.483 -1.393 6.424 1.00 0.00 C ATOM 93 CD1 LEU A 7 6.697 0.079 6.107 1.00 0.00 C ATOM 94 CD2 LEU A 7 6.863 -1.686 7.868 1.00 0.00 C ATOM 0 H LEU A 7 5.382 -3.907 4.499 1.00 0.00 H new ATOM 0 HA LEU A 7 4.972 -3.546 7.408 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.787 -1.546 5.122 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.380 -1.202 6.792 1.00 0.00 H new ATOM 0 HG LEU A 7 7.127 -1.983 5.772 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.735 0.347 6.306 1.00 0.00 H new ATOM 0 HD12 LEU A 7 6.470 0.262 5.057 1.00 0.00 H new ATOM 0 HD13 LEU A 7 6.040 0.685 6.731 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.898 -1.390 8.039 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.210 -1.125 8.537 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.753 -2.753 8.064 1.00 0.00 H new ATOM 106 N THR A 8 2.470 -3.452 7.252 1.00 0.00 N ATOM 107 CA THR A 8 1.032 -3.616 7.187 1.00 0.00 C ATOM 108 C THR A 8 0.343 -2.279 7.451 1.00 0.00 C ATOM 109 O THR A 8 0.307 -1.799 8.586 1.00 0.00 O ATOM 110 CB THR A 8 0.555 -4.668 8.204 1.00 0.00 C ATOM 111 OG1 THR A 8 1.320 -5.872 8.043 1.00 0.00 O ATOM 112 CG2 THR A 8 -0.922 -4.981 8.021 1.00 0.00 C ATOM 0 H THR A 8 2.831 -3.275 8.189 1.00 0.00 H new ATOM 0 HA THR A 8 0.769 -3.963 6.188 1.00 0.00 H new ATOM 0 HB THR A 8 0.699 -4.263 9.206 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.017 -6.541 8.692 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.229 -5.727 8.754 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.507 -4.072 8.162 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.090 -5.368 7.016 1.00 0.00 H new ATOM 120 N LEU A 9 -0.168 -1.671 6.394 1.00 0.00 N ATOM 121 CA LEU A 9 -0.814 -0.370 6.494 1.00 0.00 C ATOM 122 C LEU A 9 -2.291 -0.539 6.808 1.00 0.00 C ATOM 123 O LEU A 9 -2.953 -1.401 6.232 1.00 0.00 O ATOM 124 CB LEU A 9 -0.653 0.421 5.188 1.00 0.00 C ATOM 125 CG LEU A 9 0.755 0.955 4.886 1.00 0.00 C ATOM 126 CD1 LEU A 9 1.724 -0.171 4.552 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.695 1.956 3.746 1.00 0.00 C ATOM 0 H LEU A 9 -0.148 -2.059 5.451 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.335 0.184 7.301 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -0.961 -0.218 4.361 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.342 1.266 5.212 1.00 0.00 H new ATOM 0 HG LEU A 9 1.126 1.451 5.783 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.709 0.246 4.344 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.791 -0.856 5.397 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.366 -0.711 3.675 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.697 2.330 3.537 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.297 1.470 2.855 1.00 0.00 H new ATOM 0 HD23 LEU A 9 0.048 2.787 4.026 1.00 0.00 H new ATOM 139 N GLN A 10 -2.798 0.269 7.725 1.00 0.00 N ATOM 140 CA GLN A 10 -4.211 0.227 8.072 1.00 0.00 C ATOM 141 C GLN A 10 -4.996 1.222 7.226 1.00 0.00 C ATOM 142 O GLN A 10 -4.749 2.426 7.268 1.00 0.00 O ATOM 143 CB GLN A 10 -4.411 0.495 9.568 1.00 0.00 C ATOM 144 CG GLN A 10 -3.726 1.754 10.065 1.00 0.00 C ATOM 145 CD GLN A 10 -3.888 1.959 11.558 1.00 0.00 C ATOM 146 OE1 GLN A 10 -3.084 1.469 12.352 1.00 0.00 O ATOM 147 NE2 GLN A 10 -4.919 2.691 11.951 1.00 0.00 N ATOM 0 H GLN A 10 -2.255 0.960 8.242 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.590 -0.772 7.859 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.479 0.569 9.774 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.036 -0.358 10.133 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -2.664 1.705 9.822 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -4.134 2.617 9.538 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -5.562 3.079 11.261 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.070 2.867 12.944 1.00 0.00 H new ATOM 156 N VAL A 11 -5.931 0.702 6.448 1.00 0.00 N ATOM 157 CA VAL A 11 -6.698 1.510 5.517 1.00 0.00 C ATOM 158 C VAL A 11 -8.127 1.659 6.007 1.00 0.00 C ATOM 159 O VAL A 11 -8.944 0.748 5.864 1.00 0.00 O ATOM 160 CB VAL A 11 -6.712 0.874 4.116 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.275 1.839 3.086 1.00 0.00 C ATOM 162 CG2 VAL A 11 -5.319 0.408 3.728 1.00 0.00 C ATOM 0 H VAL A 11 -6.178 -0.288 6.444 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.224 2.490 5.457 1.00 0.00 H new ATOM 0 HB VAL A 11 -7.365 0.002 4.143 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.274 1.365 2.104 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.296 2.107 3.358 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -6.660 2.738 3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.349 -0.039 2.734 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.639 1.260 3.723 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -4.969 -0.331 4.448 1.00 0.00 H new ATOM 172 N GLU A 12 -8.422 2.799 6.598 1.00 0.00 N ATOM 173 CA GLU A 12 -9.738 3.041 7.154 1.00 0.00 C ATOM 174 C GLU A 12 -10.586 3.856 6.184 1.00 0.00 C ATOM 175 O GLU A 12 -10.246 4.995 5.851 1.00 0.00 O ATOM 176 CB GLU A 12 -9.602 3.750 8.502 1.00 0.00 C ATOM 177 CG GLU A 12 -8.774 2.956 9.502 1.00 0.00 C ATOM 178 CD GLU A 12 -8.557 3.687 10.810 1.00 0.00 C ATOM 179 OE1 GLU A 12 -9.411 3.565 11.712 1.00 0.00 O ATOM 180 OE2 GLU A 12 -7.519 4.370 10.949 1.00 0.00 O ATOM 0 H GLU A 12 -7.767 3.574 6.706 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.243 2.088 7.313 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.142 4.726 8.350 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.594 3.926 8.917 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -9.270 2.006 9.702 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.806 2.723 9.059 1.00 0.00 H new ATOM 187 N GLY A 13 -11.665 3.247 5.707 1.00 0.00 N ATOM 188 CA GLY A 13 -12.583 3.935 4.820 1.00 0.00 C ATOM 189 C GLY A 13 -12.622 3.331 3.429 1.00 0.00 C ATOM 190 O GLY A 13 -12.638 4.061 2.438 1.00 0.00 O ATOM 0 H GLY A 13 -11.921 2.283 5.921 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.584 3.909 5.250 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.294 4.983 4.748 1.00 0.00 H new ATOM 194 N MET A 14 -12.644 2.000 3.355 1.00 0.00 N ATOM 195 CA MET A 14 -12.671 1.290 2.073 1.00 0.00 C ATOM 196 C MET A 14 -13.885 1.682 1.236 1.00 0.00 C ATOM 197 O MET A 14 -14.947 2.013 1.771 1.00 0.00 O ATOM 198 CB MET A 14 -12.672 -0.227 2.288 1.00 0.00 C ATOM 199 CG MET A 14 -11.332 -0.794 2.733 1.00 0.00 C ATOM 200 SD MET A 14 -10.027 -0.537 1.515 1.00 0.00 S ATOM 201 CE MET A 14 -8.705 -1.497 2.248 1.00 0.00 C ATOM 0 H MET A 14 -12.644 1.388 4.171 1.00 0.00 H new ATOM 0 HA MET A 14 -11.769 1.578 1.532 1.00 0.00 H new ATOM 0 HB2 MET A 14 -13.426 -0.476 3.035 1.00 0.00 H new ATOM 0 HB3 MET A 14 -12.970 -0.714 1.360 1.00 0.00 H new ATOM 0 HG2 MET A 14 -11.041 -0.329 3.675 1.00 0.00 H new ATOM 0 HG3 MET A 14 -11.440 -1.862 2.924 1.00 0.00 H new ATOM 0 HE1 MET A 14 -7.744 -1.125 1.891 1.00 0.00 H new ATOM 0 HE2 MET A 14 -8.748 -1.407 3.333 1.00 0.00 H new ATOM 0 HE3 MET A 14 -8.816 -2.544 1.966 1.00 0.00 H new ATOM 211 N SER A 15 -13.720 1.628 -0.080 1.00 0.00 N ATOM 212 CA SER A 15 -14.775 2.022 -1.004 1.00 0.00 C ATOM 213 C SER A 15 -15.783 0.887 -1.210 1.00 0.00 C ATOM 214 O SER A 15 -16.889 0.928 -0.668 1.00 0.00 O ATOM 215 CB SER A 15 -14.166 2.452 -2.344 1.00 0.00 C ATOM 216 OG SER A 15 -15.162 2.893 -3.250 1.00 0.00 O ATOM 0 H SER A 15 -12.862 1.314 -0.532 1.00 0.00 H new ATOM 0 HA SER A 15 -15.311 2.867 -0.572 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.445 3.252 -2.177 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.619 1.616 -2.781 1.00 0.00 H new ATOM 0 HG SER A 15 -15.558 2.119 -3.703 1.00 0.00 H new ATOM 222 N CYS A 16 -15.393 -0.130 -1.978 1.00 0.00 N ATOM 223 CA CYS A 16 -16.297 -1.227 -2.303 1.00 0.00 C ATOM 224 C CYS A 16 -15.538 -2.475 -2.771 1.00 0.00 C ATOM 225 O CYS A 16 -15.156 -3.314 -1.955 1.00 0.00 O ATOM 226 CB CYS A 16 -17.308 -0.779 -3.366 1.00 0.00 C ATOM 227 SG CYS A 16 -16.563 0.091 -4.771 1.00 0.00 S ATOM 0 H CYS A 16 -14.461 -0.215 -2.384 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.832 -1.498 -1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -17.843 -1.654 -3.736 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -18.047 -0.128 -2.899 1.00 0.00 H new ATOM 0 HG CYS A 16 -17.492 0.428 -5.615 1.00 0.00 H new ATOM 233 N GLY A 17 -15.307 -2.585 -4.080 1.00 0.00 N ATOM 234 CA GLY A 17 -14.659 -3.767 -4.625 1.00 0.00 C ATOM 235 C GLY A 17 -13.557 -3.439 -5.617 1.00 0.00 C ATOM 236 O GLY A 17 -12.423 -3.878 -5.451 1.00 0.00 O ATOM 0 H GLY A 17 -15.557 -1.877 -4.771 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.241 -4.354 -3.807 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -15.407 -4.391 -5.115 1.00 0.00 H new ATOM 240 N HIS A 18 -13.878 -2.656 -6.646 1.00 0.00 N ATOM 241 CA HIS A 18 -12.894 -2.292 -7.671 1.00 0.00 C ATOM 242 C HIS A 18 -11.729 -1.522 -7.050 1.00 0.00 C ATOM 243 O HIS A 18 -10.620 -1.484 -7.598 1.00 0.00 O ATOM 244 CB HIS A 18 -13.549 -1.454 -8.774 1.00 0.00 C ATOM 245 CG HIS A 18 -12.660 -1.231 -9.963 1.00 0.00 C ATOM 246 ND1 HIS A 18 -11.978 -0.055 -10.189 1.00 0.00 N ATOM 247 CD2 HIS A 18 -12.349 -2.047 -10.999 1.00 0.00 C ATOM 248 CE1 HIS A 18 -11.286 -0.158 -11.308 1.00 0.00 C ATOM 249 NE2 HIS A 18 -11.492 -1.355 -11.819 1.00 0.00 N ATOM 0 H HIS A 18 -14.807 -2.262 -6.794 1.00 0.00 H new ATOM 0 HA HIS A 18 -12.509 -3.211 -8.112 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.463 -1.949 -9.101 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -13.840 -0.488 -8.361 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -12.708 -3.054 -11.151 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.657 0.610 -11.733 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -11.082 -1.710 -12.683 1.00 0.00 H new ATOM 258 N CYS A 19 -11.989 -0.926 -5.893 1.00 0.00 N ATOM 259 CA CYS A 19 -10.980 -0.179 -5.163 1.00 0.00 C ATOM 260 C CYS A 19 -9.816 -1.080 -4.764 1.00 0.00 C ATOM 261 O CYS A 19 -8.703 -0.601 -4.573 1.00 0.00 O ATOM 262 CB CYS A 19 -11.600 0.465 -3.922 1.00 0.00 C ATOM 263 SG CYS A 19 -12.435 -0.701 -2.823 1.00 0.00 S ATOM 0 H CYS A 19 -12.902 -0.948 -5.438 1.00 0.00 H new ATOM 0 HA CYS A 19 -10.594 0.604 -5.816 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -10.817 0.978 -3.363 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -12.315 1.224 -4.239 1.00 0.00 H new ATOM 0 HG CYS A 19 -12.183 -0.388 -1.587 1.00 0.00 H new ATOM 269 N VAL A 20 -10.078 -2.383 -4.658 1.00 0.00 N ATOM 270 CA VAL A 20 -9.046 -3.355 -4.314 1.00 0.00 C ATOM 271 C VAL A 20 -7.889 -3.287 -5.306 1.00 0.00 C ATOM 272 O VAL A 20 -6.746 -3.046 -4.921 1.00 0.00 O ATOM 273 CB VAL A 20 -9.618 -4.792 -4.272 1.00 0.00 C ATOM 274 CG1 VAL A 20 -8.515 -5.823 -4.085 1.00 0.00 C ATOM 275 CG2 VAL A 20 -10.644 -4.919 -3.158 1.00 0.00 C ATOM 0 H VAL A 20 -11.002 -2.789 -4.807 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.677 -3.103 -3.320 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.103 -4.985 -5.229 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -8.951 -6.822 -4.060 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -7.810 -5.756 -4.913 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -7.993 -5.631 -3.148 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.038 -5.935 -3.140 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.172 -4.696 -2.201 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.459 -4.217 -3.332 1.00 0.00 H new ATOM 285 N ASN A 21 -8.191 -3.468 -6.585 1.00 0.00 N ATOM 286 CA ASN A 21 -7.163 -3.401 -7.616 1.00 0.00 C ATOM 287 C ASN A 21 -6.659 -1.975 -7.779 1.00 0.00 C ATOM 288 O ASN A 21 -5.488 -1.755 -8.092 1.00 0.00 O ATOM 289 CB ASN A 21 -7.678 -3.929 -8.957 1.00 0.00 C ATOM 290 CG ASN A 21 -7.916 -5.426 -8.939 1.00 0.00 C ATOM 291 OD1 ASN A 21 -9.024 -5.887 -8.668 1.00 0.00 O ATOM 292 ND2 ASN A 21 -6.869 -6.192 -9.212 1.00 0.00 N ATOM 0 H ASN A 21 -9.131 -3.661 -6.932 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.337 -4.036 -7.295 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.607 -3.420 -9.211 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -6.958 -3.688 -9.739 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.964 -7.208 -9.203 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -5.969 -5.766 -9.432 1.00 0.00 H new ATOM 299 N ALA A 22 -7.546 -1.007 -7.559 1.00 0.00 N ATOM 300 CA ALA A 22 -7.173 0.401 -7.637 1.00 0.00 C ATOM 301 C ALA A 22 -6.048 0.730 -6.654 1.00 0.00 C ATOM 302 O ALA A 22 -4.986 1.207 -7.058 1.00 0.00 O ATOM 303 CB ALA A 22 -8.383 1.284 -7.380 1.00 0.00 C ATOM 0 H ALA A 22 -8.525 -1.172 -7.326 1.00 0.00 H new ATOM 0 HA ALA A 22 -6.805 0.598 -8.644 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.089 2.332 -7.442 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.149 1.078 -8.127 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.780 1.077 -6.386 1.00 0.00 H new ATOM 309 N ILE A 23 -6.269 0.450 -5.370 1.00 0.00 N ATOM 310 CA ILE A 23 -5.265 0.721 -4.344 1.00 0.00 C ATOM 311 C ILE A 23 -4.061 -0.208 -4.514 1.00 0.00 C ATOM 312 O ILE A 23 -2.919 0.192 -4.279 1.00 0.00 O ATOM 313 CB ILE A 23 -5.846 0.595 -2.910 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.783 0.948 -1.868 1.00 0.00 C ATOM 315 CG2 ILE A 23 -6.393 -0.802 -2.656 1.00 0.00 C ATOM 316 CD1 ILE A 23 -5.290 0.885 -0.443 1.00 0.00 C ATOM 0 H ILE A 23 -7.132 0.037 -5.017 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.940 1.753 -4.474 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.672 1.301 -2.822 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.940 0.266 -1.976 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.409 1.952 -2.068 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.793 -0.858 -1.643 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.186 -1.018 -3.372 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.592 -1.533 -2.771 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -4.484 1.147 0.242 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.114 1.587 -0.319 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.638 -0.125 -0.225 1.00 0.00 H new ATOM 328 N GLU A 24 -4.324 -1.440 -4.950 1.00 0.00 N ATOM 329 CA GLU A 24 -3.264 -2.400 -5.238 1.00 0.00 C ATOM 330 C GLU A 24 -2.261 -1.808 -6.220 1.00 0.00 C ATOM 331 O GLU A 24 -1.060 -1.784 -5.951 1.00 0.00 O ATOM 332 CB GLU A 24 -3.857 -3.693 -5.801 1.00 0.00 C ATOM 333 CG GLU A 24 -2.823 -4.682 -6.309 1.00 0.00 C ATOM 334 CD GLU A 24 -3.455 -5.941 -6.866 1.00 0.00 C ATOM 335 OE1 GLU A 24 -3.669 -6.894 -6.088 1.00 0.00 O ATOM 336 OE2 GLU A 24 -3.745 -5.985 -8.077 1.00 0.00 O ATOM 0 H GLU A 24 -5.266 -1.795 -5.111 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.744 -2.630 -4.308 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.453 -4.174 -5.026 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.536 -3.443 -6.616 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.220 -4.208 -7.083 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.147 -4.947 -5.496 1.00 0.00 H new ATOM 343 N SER A 25 -2.753 -1.310 -7.348 1.00 0.00 N ATOM 344 CA SER A 25 -1.878 -0.712 -8.342 1.00 0.00 C ATOM 345 C SER A 25 -1.351 0.636 -7.880 1.00 0.00 C ATOM 346 O SER A 25 -0.250 1.026 -8.252 1.00 0.00 O ATOM 347 CB SER A 25 -2.575 -0.556 -9.682 1.00 0.00 C ATOM 348 OG SER A 25 -3.040 -1.809 -10.155 1.00 0.00 O ATOM 0 H SER A 25 -3.743 -1.309 -7.593 1.00 0.00 H new ATOM 0 HA SER A 25 -1.036 -1.393 -8.467 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.413 0.134 -9.583 1.00 0.00 H new ATOM 0 HB3 SER A 25 -1.887 -0.121 -10.407 1.00 0.00 H new ATOM 0 HG SER A 25 -3.855 -2.059 -9.672 1.00 0.00 H new ATOM 354 N SER A 26 -2.134 1.346 -7.075 1.00 0.00 N ATOM 355 CA SER A 26 -1.682 2.609 -6.510 1.00 0.00 C ATOM 356 C SER A 26 -0.347 2.408 -5.800 1.00 0.00 C ATOM 357 O SER A 26 0.535 3.260 -5.860 1.00 0.00 O ATOM 358 CB SER A 26 -2.724 3.178 -5.543 1.00 0.00 C ATOM 359 OG SER A 26 -3.926 3.512 -6.222 1.00 0.00 O ATOM 0 H SER A 26 -3.077 1.070 -6.802 1.00 0.00 H new ATOM 0 HA SER A 26 -1.550 3.326 -7.320 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.935 2.448 -4.761 1.00 0.00 H new ATOM 0 HB3 SER A 26 -2.322 4.064 -5.052 1.00 0.00 H new ATOM 0 HG SER A 26 -4.321 2.701 -6.606 1.00 0.00 H new ATOM 365 N VAL A 27 -0.212 1.264 -5.141 1.00 0.00 N ATOM 366 CA VAL A 27 1.047 0.877 -4.526 1.00 0.00 C ATOM 367 C VAL A 27 1.982 0.224 -5.550 1.00 0.00 C ATOM 368 O VAL A 27 3.127 0.633 -5.703 1.00 0.00 O ATOM 369 CB VAL A 27 0.816 -0.097 -3.353 1.00 0.00 C ATOM 370 CG1 VAL A 27 2.129 -0.434 -2.666 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.176 0.487 -2.358 1.00 0.00 C ATOM 0 H VAL A 27 -0.964 0.586 -5.020 1.00 0.00 H new ATOM 0 HA VAL A 27 1.513 1.786 -4.146 1.00 0.00 H new ATOM 0 HB VAL A 27 0.396 -1.019 -3.754 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.942 -1.122 -1.842 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.805 -0.901 -3.382 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.583 0.479 -2.280 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.325 -0.216 -1.538 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.213 1.426 -1.965 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.128 0.669 -2.857 1.00 0.00 H new ATOM 381 N LYS A 28 1.467 -0.779 -6.260 1.00 0.00 N ATOM 382 CA LYS A 28 2.270 -1.599 -7.176 1.00 0.00 C ATOM 383 C LYS A 28 2.951 -0.780 -8.273 1.00 0.00 C ATOM 384 O LYS A 28 4.098 -1.047 -8.626 1.00 0.00 O ATOM 385 CB LYS A 28 1.393 -2.682 -7.810 1.00 0.00 C ATOM 386 CG LYS A 28 2.119 -3.542 -8.835 1.00 0.00 C ATOM 387 CD LYS A 28 1.223 -4.649 -9.377 1.00 0.00 C ATOM 388 CE LYS A 28 0.909 -5.692 -8.314 1.00 0.00 C ATOM 389 NZ LYS A 28 2.133 -6.390 -7.839 1.00 0.00 N ATOM 0 H LYS A 28 0.484 -1.048 -6.219 1.00 0.00 H new ATOM 0 HA LYS A 28 3.062 -2.053 -6.580 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.001 -3.326 -7.022 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.537 -2.208 -8.289 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.462 -2.915 -9.658 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.006 -3.982 -8.378 1.00 0.00 H new ATOM 0 HD2 LYS A 28 0.294 -4.216 -9.747 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.711 -5.129 -10.225 1.00 0.00 H new ATOM 0 HE2 LYS A 28 0.415 -5.211 -7.470 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.209 -6.423 -8.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.863 -7.249 -7.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 2.722 -6.651 -8.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.671 -5.759 -7.211 1.00 0.00 H new ATOM 403 N GLU A 29 2.245 0.205 -8.817 1.00 0.00 N ATOM 404 CA GLU A 29 2.778 1.019 -9.905 1.00 0.00 C ATOM 405 C GLU A 29 3.980 1.834 -9.456 1.00 0.00 C ATOM 406 O GLU A 29 4.803 2.247 -10.273 1.00 0.00 O ATOM 407 CB GLU A 29 1.704 1.942 -10.460 1.00 0.00 C ATOM 408 CG GLU A 29 0.923 1.315 -11.598 1.00 0.00 C ATOM 409 CD GLU A 29 1.776 1.113 -12.832 1.00 0.00 C ATOM 410 OE1 GLU A 29 2.081 2.109 -13.516 1.00 0.00 O ATOM 411 OE2 GLU A 29 2.150 -0.045 -13.126 1.00 0.00 O ATOM 0 H GLU A 29 1.302 0.460 -8.523 1.00 0.00 H new ATOM 0 HA GLU A 29 3.104 0.338 -10.691 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.016 2.214 -9.660 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.168 2.864 -10.809 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.521 0.355 -11.275 1.00 0.00 H new ATOM 0 HG3 GLU A 29 0.072 1.950 -11.846 1.00 0.00 H new ATOM 418 N LEU A 30 4.072 2.065 -8.159 1.00 0.00 N ATOM 419 CA LEU A 30 5.195 2.815 -7.603 1.00 0.00 C ATOM 420 C LEU A 30 6.469 1.976 -7.666 1.00 0.00 C ATOM 421 O LEU A 30 6.467 0.799 -7.302 1.00 0.00 O ATOM 422 CB LEU A 30 4.919 3.235 -6.157 1.00 0.00 C ATOM 423 CG LEU A 30 3.565 3.907 -5.911 1.00 0.00 C ATOM 424 CD1 LEU A 30 3.518 4.514 -4.519 1.00 0.00 C ATOM 425 CD2 LEU A 30 3.271 4.961 -6.971 1.00 0.00 C ATOM 0 H LEU A 30 3.389 1.748 -7.470 1.00 0.00 H new ATOM 0 HA LEU A 30 5.326 3.717 -8.201 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.987 2.352 -5.522 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.707 3.918 -5.839 1.00 0.00 H new ATOM 0 HG LEU A 30 2.791 3.142 -5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.549 4.987 -4.361 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.665 3.731 -3.775 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.307 5.260 -4.421 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.303 5.420 -6.769 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.047 5.726 -6.949 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.252 4.492 -7.955 1.00 0.00 H new ATOM 437 N ASN A 31 7.549 2.579 -8.137 1.00 0.00 N ATOM 438 CA ASN A 31 8.807 1.862 -8.305 1.00 0.00 C ATOM 439 C ASN A 31 9.464 1.583 -6.961 1.00 0.00 C ATOM 440 O ASN A 31 9.663 2.489 -6.152 1.00 0.00 O ATOM 441 CB ASN A 31 9.763 2.650 -9.194 1.00 0.00 C ATOM 442 CG ASN A 31 11.046 1.892 -9.465 1.00 0.00 C ATOM 443 OD1 ASN A 31 12.030 2.033 -8.739 1.00 0.00 O ATOM 444 ND2 ASN A 31 11.042 1.065 -10.497 1.00 0.00 N ATOM 0 H ASN A 31 7.582 3.561 -8.410 1.00 0.00 H new ATOM 0 HA ASN A 31 8.581 0.910 -8.784 1.00 0.00 H new ATOM 0 HB2 ASN A 31 9.272 2.880 -10.140 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.999 3.602 -8.718 1.00 0.00 H new ATOM 0 HD21 ASN A 31 11.874 0.517 -10.714 1.00 0.00 H new ATOM 0 HD22 ASN A 31 10.207 0.976 -11.076 1.00 0.00 H new ATOM 451 N GLY A 32 9.802 0.324 -6.738 1.00 0.00 N ATOM 452 CA GLY A 32 10.410 -0.079 -5.489 1.00 0.00 C ATOM 453 C GLY A 32 9.482 -0.953 -4.675 1.00 0.00 C ATOM 454 O GLY A 32 9.821 -1.381 -3.576 1.00 0.00 O ATOM 0 H GLY A 32 9.664 -0.433 -7.407 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.335 -0.619 -5.691 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.677 0.806 -4.911 1.00 0.00 H new ATOM 458 N VAL A 33 8.302 -1.216 -5.218 1.00 0.00 N ATOM 459 CA VAL A 33 7.332 -2.061 -4.548 1.00 0.00 C ATOM 460 C VAL A 33 7.434 -3.498 -5.039 1.00 0.00 C ATOM 461 O VAL A 33 7.299 -3.778 -6.231 1.00 0.00 O ATOM 462 CB VAL A 33 5.899 -1.536 -4.750 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.875 -2.516 -4.200 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.749 -0.180 -4.083 1.00 0.00 C ATOM 0 H VAL A 33 7.996 -0.855 -6.121 1.00 0.00 H new ATOM 0 HA VAL A 33 7.559 -2.037 -3.482 1.00 0.00 H new ATOM 0 HB VAL A 33 5.717 -1.430 -5.819 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.872 -2.120 -4.356 1.00 0.00 H new ATOM 0 HG12 VAL A 33 4.972 -3.471 -4.716 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.046 -2.661 -3.133 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.733 0.187 -4.229 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.951 -0.275 -3.016 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.456 0.523 -4.525 1.00 0.00 H new ATOM 474 N GLU A 34 7.669 -4.402 -4.103 1.00 0.00 N ATOM 475 CA GLU A 34 7.823 -5.813 -4.412 1.00 0.00 C ATOM 476 C GLU A 34 6.451 -6.446 -4.598 1.00 0.00 C ATOM 477 O GLU A 34 6.072 -6.833 -5.704 1.00 0.00 O ATOM 478 CB GLU A 34 8.567 -6.502 -3.265 1.00 0.00 C ATOM 479 CG GLU A 34 9.297 -7.781 -3.645 1.00 0.00 C ATOM 480 CD GLU A 34 8.397 -8.838 -4.255 1.00 0.00 C ATOM 481 OE1 GLU A 34 7.666 -9.515 -3.503 1.00 0.00 O ATOM 482 OE2 GLU A 34 8.432 -9.011 -5.492 1.00 0.00 O ATOM 0 H GLU A 34 7.758 -4.180 -3.112 1.00 0.00 H new ATOM 0 HA GLU A 34 8.395 -5.929 -5.333 1.00 0.00 H new ATOM 0 HB2 GLU A 34 9.289 -5.800 -2.848 1.00 0.00 H new ATOM 0 HB3 GLU A 34 7.852 -6.731 -2.475 1.00 0.00 H new ATOM 0 HG2 GLU A 34 10.090 -7.540 -4.352 1.00 0.00 H new ATOM 0 HG3 GLU A 34 9.776 -8.193 -2.757 1.00 0.00 H new ATOM 489 N GLN A 35 5.704 -6.517 -3.507 1.00 0.00 N ATOM 490 CA GLN A 35 4.387 -7.123 -3.514 1.00 0.00 C ATOM 491 C GLN A 35 3.419 -6.251 -2.731 1.00 0.00 C ATOM 492 O GLN A 35 3.815 -5.568 -1.784 1.00 0.00 O ATOM 493 CB GLN A 35 4.443 -8.529 -2.903 1.00 0.00 C ATOM 494 CG GLN A 35 4.708 -8.521 -1.409 1.00 0.00 C ATOM 495 CD GLN A 35 4.978 -9.902 -0.840 1.00 0.00 C ATOM 496 OE1 GLN A 35 4.632 -10.193 0.308 1.00 0.00 O ATOM 497 NE2 GLN A 35 5.616 -10.754 -1.625 1.00 0.00 N ATOM 0 H GLN A 35 5.994 -6.157 -2.598 1.00 0.00 H new ATOM 0 HA GLN A 35 4.041 -7.207 -4.544 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.499 -9.040 -3.095 1.00 0.00 H new ATOM 0 HB3 GLN A 35 5.224 -9.104 -3.401 1.00 0.00 H new ATOM 0 HG2 GLN A 35 5.563 -7.877 -1.202 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.850 -8.086 -0.897 1.00 0.00 H new ATOM 0 HE21 GLN A 35 5.885 -10.475 -2.568 1.00 0.00 H new ATOM 0 HE22 GLN A 35 5.839 -11.690 -1.287 1.00 0.00 H new ATOM 506 N VAL A 36 2.165 -6.265 -3.135 1.00 0.00 N ATOM 507 CA VAL A 36 1.136 -5.505 -2.450 1.00 0.00 C ATOM 508 C VAL A 36 -0.145 -6.324 -2.342 1.00 0.00 C ATOM 509 O VAL A 36 -0.763 -6.675 -3.347 1.00 0.00 O ATOM 510 CB VAL A 36 0.861 -4.152 -3.154 1.00 0.00 C ATOM 511 CG1 VAL A 36 0.643 -4.342 -4.649 1.00 0.00 C ATOM 512 CG2 VAL A 36 -0.332 -3.445 -2.526 1.00 0.00 C ATOM 0 H VAL A 36 1.831 -6.797 -3.939 1.00 0.00 H new ATOM 0 HA VAL A 36 1.498 -5.284 -1.446 1.00 0.00 H new ATOM 0 HB VAL A 36 1.742 -3.525 -3.019 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.452 -3.375 -5.115 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.533 -4.789 -5.092 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.212 -4.998 -4.812 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.504 -2.498 -3.038 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.218 -4.074 -2.618 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.129 -3.256 -1.472 1.00 0.00 H new ATOM 522 N LYS A 37 -0.518 -6.661 -1.119 1.00 0.00 N ATOM 523 CA LYS A 37 -1.739 -7.408 -0.877 1.00 0.00 C ATOM 524 C LYS A 37 -2.710 -6.580 -0.053 1.00 0.00 C ATOM 525 O LYS A 37 -2.548 -6.444 1.162 1.00 0.00 O ATOM 526 CB LYS A 37 -1.448 -8.726 -0.160 1.00 0.00 C ATOM 527 CG LYS A 37 -0.576 -9.683 -0.954 1.00 0.00 C ATOM 528 CD LYS A 37 -0.485 -11.037 -0.272 1.00 0.00 C ATOM 529 CE LYS A 37 0.178 -10.942 1.092 1.00 0.00 C ATOM 530 NZ LYS A 37 -0.027 -12.181 1.887 1.00 0.00 N ATOM 0 H LYS A 37 0.009 -6.428 -0.277 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.188 -7.634 -1.844 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.960 -8.510 0.791 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.393 -9.218 0.071 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.985 -9.805 -1.957 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.423 -9.261 -1.066 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.485 -11.455 -0.161 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.079 -11.724 -0.903 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.246 -10.762 0.967 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.227 -10.089 1.636 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 0.439 -12.081 2.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -1.045 -12.339 2.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.382 -12.991 1.379 1.00 0.00 H new ATOM 544 N VAL A 38 -3.696 -6.005 -0.719 1.00 0.00 N ATOM 545 CA VAL A 38 -4.721 -5.239 -0.035 1.00 0.00 C ATOM 546 C VAL A 38 -5.832 -6.159 0.458 1.00 0.00 C ATOM 547 O VAL A 38 -6.505 -6.831 -0.328 1.00 0.00 O ATOM 548 CB VAL A 38 -5.309 -4.122 -0.932 1.00 0.00 C ATOM 549 CG1 VAL A 38 -5.785 -4.676 -2.263 1.00 0.00 C ATOM 550 CG2 VAL A 38 -6.440 -3.401 -0.212 1.00 0.00 C ATOM 0 H VAL A 38 -3.808 -6.054 -1.732 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.248 -4.757 0.820 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.515 -3.404 -1.138 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.192 -3.867 -2.869 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.947 -5.135 -2.787 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.558 -5.424 -2.090 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -6.842 -2.619 -0.857 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.229 -4.113 0.030 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.060 -2.954 0.707 1.00 0.00 H new ATOM 560 N GLN A 39 -6.003 -6.205 1.767 1.00 0.00 N ATOM 561 CA GLN A 39 -7.046 -7.012 2.365 1.00 0.00 C ATOM 562 C GLN A 39 -8.281 -6.155 2.590 1.00 0.00 C ATOM 563 O GLN A 39 -8.343 -5.373 3.537 1.00 0.00 O ATOM 564 CB GLN A 39 -6.571 -7.623 3.688 1.00 0.00 C ATOM 565 CG GLN A 39 -5.304 -8.455 3.564 1.00 0.00 C ATOM 566 CD GLN A 39 -5.435 -9.590 2.566 1.00 0.00 C ATOM 567 OE1 GLN A 39 -5.140 -9.431 1.384 1.00 0.00 O ATOM 568 NE2 GLN A 39 -5.871 -10.749 3.035 1.00 0.00 N ATOM 0 H GLN A 39 -5.430 -5.691 2.436 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.292 -7.830 1.688 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.398 -6.821 4.406 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.366 -8.248 4.094 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -4.479 -7.808 3.264 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -5.048 -8.865 4.541 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -6.106 -10.843 4.023 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.971 -11.547 2.408 1.00 0.00 H new ATOM 577 N LEU A 40 -9.251 -6.295 1.698 1.00 0.00 N ATOM 578 CA LEU A 40 -10.473 -5.506 1.750 1.00 0.00 C ATOM 579 C LEU A 40 -11.242 -5.818 3.034 1.00 0.00 C ATOM 580 O LEU A 40 -11.765 -4.918 3.690 1.00 0.00 O ATOM 581 CB LEU A 40 -11.334 -5.805 0.511 1.00 0.00 C ATOM 582 CG LEU A 40 -12.367 -4.733 0.112 1.00 0.00 C ATOM 583 CD1 LEU A 40 -13.515 -4.661 1.107 1.00 0.00 C ATOM 584 CD2 LEU A 40 -11.702 -3.374 -0.024 1.00 0.00 C ATOM 0 H LEU A 40 -9.214 -6.955 0.921 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.221 -4.445 1.752 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.667 -5.967 -0.336 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.864 -6.742 0.683 1.00 0.00 H new ATOM 0 HG LEU A 40 -12.781 -5.022 -0.854 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.222 -3.894 0.792 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -14.021 -5.626 1.149 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.126 -4.412 2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -12.448 -2.631 -0.306 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -11.251 -3.093 0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -10.929 -3.422 -0.791 1.00 0.00 H new ATOM 596 N ALA A 41 -11.284 -7.100 3.387 1.00 0.00 N ATOM 597 CA ALA A 41 -12.002 -7.556 4.574 1.00 0.00 C ATOM 598 C ALA A 41 -11.437 -6.929 5.847 1.00 0.00 C ATOM 599 O ALA A 41 -12.176 -6.355 6.643 1.00 0.00 O ATOM 600 CB ALA A 41 -11.948 -9.074 4.668 1.00 0.00 C ATOM 0 H ALA A 41 -10.826 -7.846 2.864 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.040 -7.238 4.479 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.487 -9.403 5.557 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.409 -9.510 3.782 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.909 -9.398 4.733 1.00 0.00 H new ATOM 606 N GLU A 42 -10.128 -7.040 6.029 1.00 0.00 N ATOM 607 CA GLU A 42 -9.469 -6.497 7.215 1.00 0.00 C ATOM 608 C GLU A 42 -9.399 -4.976 7.164 1.00 0.00 C ATOM 609 O GLU A 42 -9.500 -4.304 8.190 1.00 0.00 O ATOM 610 CB GLU A 42 -8.052 -7.067 7.358 1.00 0.00 C ATOM 611 CG GLU A 42 -7.996 -8.517 7.820 1.00 0.00 C ATOM 612 CD GLU A 42 -8.689 -9.483 6.881 1.00 0.00 C ATOM 613 OE1 GLU A 42 -8.314 -9.538 5.691 1.00 0.00 O ATOM 614 OE2 GLU A 42 -9.592 -10.211 7.335 1.00 0.00 O ATOM 0 H GLU A 42 -9.499 -7.501 5.372 1.00 0.00 H new ATOM 0 HA GLU A 42 -10.065 -6.790 8.079 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.543 -6.985 6.398 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.497 -6.452 8.066 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -6.953 -8.815 7.928 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.453 -8.593 8.807 1.00 0.00 H new ATOM 621 N GLY A 43 -9.227 -4.436 5.966 1.00 0.00 N ATOM 622 CA GLY A 43 -9.034 -3.011 5.824 1.00 0.00 C ATOM 623 C GLY A 43 -7.582 -2.638 6.003 1.00 0.00 C ATOM 624 O GLY A 43 -7.264 -1.599 6.571 1.00 0.00 O ATOM 0 H GLY A 43 -9.218 -4.961 5.091 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.376 -2.691 4.840 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.641 -2.484 6.560 1.00 0.00 H new ATOM 628 N THR A 44 -6.699 -3.504 5.535 1.00 0.00 N ATOM 629 CA THR A 44 -5.270 -3.282 5.657 1.00 0.00 C ATOM 630 C THR A 44 -4.560 -3.708 4.384 1.00 0.00 C ATOM 631 O THR A 44 -5.109 -4.464 3.586 1.00 0.00 O ATOM 632 CB THR A 44 -4.679 -4.066 6.851 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.122 -5.429 6.803 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.083 -3.445 8.182 1.00 0.00 C ATOM 0 H THR A 44 -6.950 -4.373 5.064 1.00 0.00 H new ATOM 0 HA THR A 44 -5.117 -2.216 5.827 1.00 0.00 H new ATOM 0 HB THR A 44 -3.592 -4.025 6.774 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.744 -5.923 7.560 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.650 -4.022 8.999 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.719 -2.419 8.230 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.169 -3.450 8.271 1.00 0.00 H new ATOM 642 N VAL A 45 -3.351 -3.211 4.181 1.00 0.00 N ATOM 643 CA VAL A 45 -2.569 -3.584 3.016 1.00 0.00 C ATOM 644 C VAL A 45 -1.181 -4.042 3.437 1.00 0.00 C ATOM 645 O VAL A 45 -0.437 -3.294 4.076 1.00 0.00 O ATOM 646 CB VAL A 45 -2.439 -2.420 2.008 1.00 0.00 C ATOM 647 CG1 VAL A 45 -1.742 -2.883 0.740 1.00 0.00 C ATOM 648 CG2 VAL A 45 -3.801 -1.841 1.671 1.00 0.00 C ATOM 0 H VAL A 45 -2.891 -2.550 4.807 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.097 -4.401 2.524 1.00 0.00 H new ATOM 0 HB VAL A 45 -1.837 -1.640 2.474 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.661 -2.048 0.044 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.745 -3.249 0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.319 -3.685 0.279 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.683 -1.023 0.960 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.427 -2.617 1.231 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.272 -1.466 2.580 1.00 0.00 H new ATOM 658 N GLU A 46 -0.851 -5.277 3.100 1.00 0.00 N ATOM 659 CA GLU A 46 0.468 -5.820 3.375 1.00 0.00 C ATOM 660 C GLU A 46 1.377 -5.578 2.182 1.00 0.00 C ATOM 661 O GLU A 46 1.165 -6.142 1.106 1.00 0.00 O ATOM 662 CB GLU A 46 0.388 -7.318 3.672 1.00 0.00 C ATOM 663 CG GLU A 46 -0.367 -7.648 4.946 1.00 0.00 C ATOM 664 CD GLU A 46 -0.439 -9.138 5.197 1.00 0.00 C ATOM 665 OE1 GLU A 46 0.596 -9.734 5.560 1.00 0.00 O ATOM 666 OE2 GLU A 46 -1.528 -9.725 5.027 1.00 0.00 O ATOM 0 H GLU A 46 -1.483 -5.926 2.632 1.00 0.00 H new ATOM 0 HA GLU A 46 0.875 -5.318 4.253 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -0.095 -7.820 2.834 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.399 -7.719 3.745 1.00 0.00 H new ATOM 0 HG2 GLU A 46 0.120 -7.162 5.791 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.377 -7.242 4.883 1.00 0.00 H new ATOM 673 N VAL A 47 2.375 -4.728 2.364 1.00 0.00 N ATOM 674 CA VAL A 47 3.252 -4.353 1.269 1.00 0.00 C ATOM 675 C VAL A 47 4.714 -4.595 1.622 1.00 0.00 C ATOM 676 O VAL A 47 5.192 -4.154 2.669 1.00 0.00 O ATOM 677 CB VAL A 47 3.087 -2.865 0.889 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.844 -2.552 -0.389 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.622 -2.492 0.747 1.00 0.00 C ATOM 0 H VAL A 47 2.597 -4.287 3.257 1.00 0.00 H new ATOM 0 HA VAL A 47 2.967 -4.978 0.423 1.00 0.00 H new ATOM 0 HB VAL A 47 3.508 -2.266 1.696 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.715 -1.499 -0.640 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.904 -2.764 -0.245 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.458 -3.168 -1.201 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.539 -1.439 0.479 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.165 -3.102 -0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 47 1.109 -2.667 1.692 1.00 0.00 H new ATOM 689 N THR A 48 5.412 -5.303 0.749 1.00 0.00 N ATOM 690 CA THR A 48 6.852 -5.431 0.854 1.00 0.00 C ATOM 691 C THR A 48 7.500 -4.393 -0.051 1.00 0.00 C ATOM 692 O THR A 48 7.386 -4.469 -1.275 1.00 0.00 O ATOM 693 CB THR A 48 7.337 -6.840 0.454 1.00 0.00 C ATOM 694 OG1 THR A 48 6.596 -7.829 1.179 1.00 0.00 O ATOM 695 CG2 THR A 48 8.824 -7.007 0.742 1.00 0.00 C ATOM 0 H THR A 48 5.001 -5.799 -0.042 1.00 0.00 H new ATOM 0 HA THR A 48 7.136 -5.271 1.894 1.00 0.00 H new ATOM 0 HB THR A 48 7.175 -6.967 -0.616 1.00 0.00 H new ATOM 0 HG1 THR A 48 6.905 -8.723 0.922 1.00 0.00 H new ATOM 0 HG21 THR A 48 9.141 -8.009 0.451 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.390 -6.268 0.174 1.00 0.00 H new ATOM 0 HG23 THR A 48 9.007 -6.864 1.807 1.00 0.00 H new ATOM 703 N ILE A 49 8.151 -3.410 0.544 1.00 0.00 N ATOM 704 CA ILE A 49 8.738 -2.327 -0.223 1.00 0.00 C ATOM 705 C ILE A 49 10.245 -2.335 -0.109 1.00 0.00 C ATOM 706 O ILE A 49 10.799 -2.811 0.881 1.00 0.00 O ATOM 707 CB ILE A 49 8.244 -0.939 0.243 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.593 -0.719 1.723 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.750 -0.795 0.008 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.527 0.728 2.163 1.00 0.00 C ATOM 0 H ILE A 49 8.286 -3.339 1.553 1.00 0.00 H new ATOM 0 HA ILE A 49 8.427 -2.494 -1.254 1.00 0.00 H new ATOM 0 HB ILE A 49 8.750 -0.173 -0.345 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.911 -1.306 2.338 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.597 -1.099 1.909 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.422 0.189 0.343 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.537 -0.906 -1.055 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.218 -1.564 0.567 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.787 0.799 3.219 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.230 1.319 1.576 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.517 1.109 2.011 1.00 0.00 H new ATOM 722 N ASP A 50 10.897 -1.818 -1.129 1.00 0.00 N ATOM 723 CA ASP A 50 12.316 -1.550 -1.069 1.00 0.00 C ATOM 724 C ASP A 50 12.507 -0.147 -0.529 1.00 0.00 C ATOM 725 O ASP A 50 12.433 0.833 -1.276 1.00 0.00 O ATOM 726 CB ASP A 50 12.951 -1.681 -2.450 1.00 0.00 C ATOM 727 CG ASP A 50 14.461 -1.551 -2.422 1.00 0.00 C ATOM 728 OD1 ASP A 50 15.033 -1.217 -1.360 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.081 -1.793 -3.477 1.00 0.00 O ATOM 0 H ASP A 50 10.460 -1.573 -2.018 1.00 0.00 H new ATOM 0 HA ASP A 50 12.802 -2.274 -0.416 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.683 -2.647 -2.877 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.538 -0.916 -3.108 1.00 0.00 H new ATOM 734 N SER A 51 12.730 -0.055 0.768 1.00 0.00 N ATOM 735 CA SER A 51 12.778 1.225 1.449 1.00 0.00 C ATOM 736 C SER A 51 14.082 1.965 1.146 1.00 0.00 C ATOM 737 O SER A 51 14.276 3.104 1.577 1.00 0.00 O ATOM 738 CB SER A 51 12.591 1.022 2.956 1.00 0.00 C ATOM 739 OG SER A 51 12.429 2.260 3.626 1.00 0.00 O ATOM 0 H SER A 51 12.882 -0.860 1.376 1.00 0.00 H new ATOM 0 HA SER A 51 11.962 1.846 1.079 1.00 0.00 H new ATOM 0 HB2 SER A 51 11.719 0.392 3.135 1.00 0.00 H new ATOM 0 HB3 SER A 51 13.454 0.495 3.364 1.00 0.00 H new ATOM 0 HG SER A 51 13.023 2.929 3.226 1.00 0.00 H new ATOM 745 N SER A 52 14.965 1.321 0.394 1.00 0.00 N ATOM 746 CA SER A 52 16.179 1.970 -0.072 1.00 0.00 C ATOM 747 C SER A 52 15.893 2.749 -1.352 1.00 0.00 C ATOM 748 O SER A 52 16.691 3.582 -1.783 1.00 0.00 O ATOM 749 CB SER A 52 17.280 0.938 -0.324 1.00 0.00 C ATOM 750 OG SER A 52 17.597 0.215 0.856 1.00 0.00 O ATOM 0 H SER A 52 14.862 0.351 0.095 1.00 0.00 H new ATOM 0 HA SER A 52 16.521 2.659 0.700 1.00 0.00 H new ATOM 0 HB2 SER A 52 16.959 0.245 -1.101 1.00 0.00 H new ATOM 0 HB3 SER A 52 18.173 1.441 -0.695 1.00 0.00 H new ATOM 0 HG SER A 52 17.386 -0.733 0.725 1.00 0.00 H new ATOM 756 N VAL A 53 14.737 2.477 -1.946 1.00 0.00 N ATOM 757 CA VAL A 53 14.355 3.093 -3.206 1.00 0.00 C ATOM 758 C VAL A 53 13.089 3.933 -3.047 1.00 0.00 C ATOM 759 O VAL A 53 13.114 5.150 -3.245 1.00 0.00 O ATOM 760 CB VAL A 53 14.149 2.021 -4.294 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.658 2.645 -5.592 1.00 0.00 C ATOM 762 CG2 VAL A 53 15.449 1.254 -4.514 1.00 0.00 C ATOM 0 H VAL A 53 14.045 1.829 -1.570 1.00 0.00 H new ATOM 0 HA VAL A 53 15.166 3.753 -3.513 1.00 0.00 H new ATOM 0 HB VAL A 53 13.382 1.324 -3.957 1.00 0.00 H new ATOM 0 HG11 VAL A 53 13.521 1.866 -6.342 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.708 3.150 -5.416 1.00 0.00 H new ATOM 0 HG13 VAL A 53 14.392 3.367 -5.949 1.00 0.00 H new ATOM 0 HG21 VAL A 53 15.299 0.497 -5.284 1.00 0.00 H new ATOM 0 HG22 VAL A 53 16.230 1.945 -4.832 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.748 0.771 -3.584 1.00 0.00 H new ATOM 772 N VAL A 54 11.986 3.285 -2.694 1.00 0.00 N ATOM 773 CA VAL A 54 10.737 3.993 -2.468 1.00 0.00 C ATOM 774 C VAL A 54 10.500 4.148 -0.966 1.00 0.00 C ATOM 775 O VAL A 54 10.920 3.301 -0.176 1.00 0.00 O ATOM 776 CB VAL A 54 9.536 3.265 -3.131 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.228 1.944 -2.442 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.302 4.157 -3.159 1.00 0.00 C ATOM 0 H VAL A 54 11.933 2.275 -2.559 1.00 0.00 H new ATOM 0 HA VAL A 54 10.817 4.977 -2.929 1.00 0.00 H new ATOM 0 HB VAL A 54 9.822 3.043 -4.159 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.382 1.465 -2.935 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.099 1.291 -2.501 1.00 0.00 H new ATOM 0 HG13 VAL A 54 8.982 2.128 -1.396 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.477 3.622 -3.629 1.00 0.00 H new ATOM 0 HG22 VAL A 54 8.026 4.428 -2.140 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.519 5.061 -3.729 1.00 0.00 H new ATOM 788 N THR A 55 9.857 5.231 -0.565 1.00 0.00 N ATOM 789 CA THR A 55 9.601 5.467 0.845 1.00 0.00 C ATOM 790 C THR A 55 8.186 5.033 1.207 1.00 0.00 C ATOM 791 O THR A 55 7.318 4.933 0.337 1.00 0.00 O ATOM 792 CB THR A 55 9.809 6.951 1.223 1.00 0.00 C ATOM 793 OG1 THR A 55 8.906 7.794 0.493 1.00 0.00 O ATOM 794 CG2 THR A 55 11.242 7.381 0.952 1.00 0.00 C ATOM 0 H THR A 55 9.505 5.956 -1.190 1.00 0.00 H new ATOM 0 HA THR A 55 10.317 4.872 1.412 1.00 0.00 H new ATOM 0 HB THR A 55 9.605 7.054 2.289 1.00 0.00 H new ATOM 0 HG1 THR A 55 9.036 7.657 -0.469 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.365 8.429 1.225 1.00 0.00 H new ATOM 0 HG22 THR A 55 11.923 6.769 1.543 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.466 7.254 -0.107 1.00 0.00 H new ATOM 802 N LEU A 56 7.958 4.766 2.485 1.00 0.00 N ATOM 803 CA LEU A 56 6.641 4.355 2.949 1.00 0.00 C ATOM 804 C LEU A 56 5.652 5.503 2.795 1.00 0.00 C ATOM 805 O LEU A 56 4.456 5.284 2.589 1.00 0.00 O ATOM 806 CB LEU A 56 6.700 3.845 4.403 1.00 0.00 C ATOM 807 CG LEU A 56 7.333 4.788 5.436 1.00 0.00 C ATOM 808 CD1 LEU A 56 6.307 5.767 5.991 1.00 0.00 C ATOM 809 CD2 LEU A 56 7.970 3.989 6.564 1.00 0.00 C ATOM 0 H LEU A 56 8.666 4.826 3.217 1.00 0.00 H new ATOM 0 HA LEU A 56 6.295 3.525 2.333 1.00 0.00 H new ATOM 0 HB2 LEU A 56 5.684 3.618 4.726 1.00 0.00 H new ATOM 0 HB3 LEU A 56 7.255 2.907 4.413 1.00 0.00 H new ATOM 0 HG LEU A 56 8.109 5.365 4.933 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.785 6.421 6.720 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.899 6.367 5.177 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.501 5.214 6.474 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.414 4.672 7.288 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.209 3.384 7.056 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.744 3.338 6.157 1.00 0.00 H new ATOM 821 N LYS A 57 6.169 6.726 2.882 1.00 0.00 N ATOM 822 CA LYS A 57 5.357 7.923 2.718 1.00 0.00 C ATOM 823 C LYS A 57 4.691 7.935 1.342 1.00 0.00 C ATOM 824 O LYS A 57 3.524 8.299 1.222 1.00 0.00 O ATOM 825 CB LYS A 57 6.220 9.171 2.899 1.00 0.00 C ATOM 826 CG LYS A 57 5.510 10.306 3.620 1.00 0.00 C ATOM 827 CD LYS A 57 4.389 10.905 2.792 1.00 0.00 C ATOM 828 CE LYS A 57 3.774 12.111 3.481 1.00 0.00 C ATOM 829 NZ LYS A 57 4.739 13.234 3.615 1.00 0.00 N ATOM 0 H LYS A 57 7.155 6.912 3.067 1.00 0.00 H new ATOM 0 HA LYS A 57 4.576 7.920 3.478 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.118 8.903 3.456 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.546 9.522 1.920 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.105 9.937 4.562 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.232 11.084 3.866 1.00 0.00 H new ATOM 0 HD2 LYS A 57 4.773 11.199 1.815 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.620 10.152 2.619 1.00 0.00 H new ATOM 0 HE2 LYS A 57 2.905 12.447 2.915 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.418 11.820 4.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 4.225 14.107 3.850 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 5.420 13.018 4.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.248 13.363 2.717 1.00 0.00 H new ATOM 843 N ASP A 58 5.438 7.522 0.314 1.00 0.00 N ATOM 844 CA ASP A 58 4.899 7.442 -1.048 1.00 0.00 C ATOM 845 C ASP A 58 3.663 6.562 -1.067 1.00 0.00 C ATOM 846 O ASP A 58 2.617 6.946 -1.588 1.00 0.00 O ATOM 847 CB ASP A 58 5.925 6.864 -2.033 1.00 0.00 C ATOM 848 CG ASP A 58 7.137 7.747 -2.235 1.00 0.00 C ATOM 849 OD1 ASP A 58 6.979 8.882 -2.733 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.260 7.301 -1.914 1.00 0.00 O ATOM 0 H ASP A 58 6.414 7.239 0.398 1.00 0.00 H new ATOM 0 HA ASP A 58 4.650 8.457 -1.357 1.00 0.00 H new ATOM 0 HB2 ASP A 58 6.253 5.889 -1.672 1.00 0.00 H new ATOM 0 HB3 ASP A 58 5.440 6.701 -2.996 1.00 0.00 H new ATOM 855 N ILE A 59 3.797 5.383 -0.475 1.00 0.00 N ATOM 856 CA ILE A 59 2.712 4.413 -0.422 1.00 0.00 C ATOM 857 C ILE A 59 1.493 5.020 0.266 1.00 0.00 C ATOM 858 O ILE A 59 0.389 5.010 -0.280 1.00 0.00 O ATOM 859 CB ILE A 59 3.143 3.137 0.337 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.470 2.600 -0.213 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.062 2.069 0.253 1.00 0.00 C ATOM 862 CD1 ILE A 59 4.435 2.271 -1.691 1.00 0.00 C ATOM 0 H ILE A 59 4.656 5.073 -0.020 1.00 0.00 H new ATOM 0 HA ILE A 59 2.458 4.143 -1.447 1.00 0.00 H new ATOM 0 HB ILE A 59 3.286 3.399 1.385 1.00 0.00 H new ATOM 0 HG12 ILE A 59 5.251 3.339 -0.034 1.00 0.00 H new ATOM 0 HG13 ILE A 59 4.746 1.703 0.342 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.386 1.180 0.794 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.141 2.448 0.696 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.883 1.813 -0.791 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.410 1.897 -2.004 1.00 0.00 H new ATOM 0 HD12 ILE A 59 3.678 1.509 -1.876 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.192 3.170 -2.258 1.00 0.00 H new ATOM 874 N VAL A 60 1.717 5.571 1.454 1.00 0.00 N ATOM 875 CA VAL A 60 0.651 6.177 2.243 1.00 0.00 C ATOM 876 C VAL A 60 -0.022 7.315 1.477 1.00 0.00 C ATOM 877 O VAL A 60 -1.249 7.375 1.397 1.00 0.00 O ATOM 878 CB VAL A 60 1.191 6.709 3.590 1.00 0.00 C ATOM 879 CG1 VAL A 60 0.094 7.398 4.386 1.00 0.00 C ATOM 880 CG2 VAL A 60 1.804 5.579 4.402 1.00 0.00 C ATOM 0 H VAL A 60 2.636 5.610 1.895 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.088 5.400 2.440 1.00 0.00 H new ATOM 0 HB VAL A 60 1.966 7.445 3.374 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.502 7.762 5.329 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.299 8.237 3.813 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.709 6.689 4.588 1.00 0.00 H new ATOM 0 HG21 VAL A 60 2.179 5.972 5.347 1.00 0.00 H new ATOM 0 HG22 VAL A 60 1.047 4.820 4.599 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.626 5.133 3.842 1.00 0.00 H new ATOM 890 N ALA A 61 0.791 8.193 0.899 1.00 0.00 N ATOM 891 CA ALA A 61 0.292 9.359 0.177 1.00 0.00 C ATOM 892 C ALA A 61 -0.671 8.963 -0.935 1.00 0.00 C ATOM 893 O ALA A 61 -1.775 9.500 -1.029 1.00 0.00 O ATOM 894 CB ALA A 61 1.452 10.157 -0.397 1.00 0.00 C ATOM 0 H ALA A 61 1.808 8.118 0.917 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.256 9.978 0.887 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.067 11.024 -0.933 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.101 10.490 0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.021 9.530 -1.083 1.00 0.00 H new ATOM 900 N VAL A 62 -0.258 8.011 -1.764 1.00 0.00 N ATOM 901 CA VAL A 62 -1.075 7.577 -2.889 1.00 0.00 C ATOM 902 C VAL A 62 -2.356 6.895 -2.402 1.00 0.00 C ATOM 903 O VAL A 62 -3.428 7.078 -2.984 1.00 0.00 O ATOM 904 CB VAL A 62 -0.295 6.625 -3.823 1.00 0.00 C ATOM 905 CG1 VAL A 62 -1.135 6.241 -5.031 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.010 7.267 -4.270 1.00 0.00 C ATOM 0 H VAL A 62 0.636 7.527 -1.678 1.00 0.00 H new ATOM 0 HA VAL A 62 -1.342 8.469 -3.456 1.00 0.00 H new ATOM 0 HB VAL A 62 -0.065 5.718 -3.264 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -0.564 5.571 -5.673 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -2.043 5.738 -4.698 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -1.401 7.139 -5.589 1.00 0.00 H new ATOM 0 HG21 VAL A 62 1.546 6.582 -4.927 1.00 0.00 H new ATOM 0 HG22 VAL A 62 0.796 8.191 -4.806 1.00 0.00 H new ATOM 0 HG23 VAL A 62 1.624 7.488 -3.397 1.00 0.00 H new ATOM 916 N ILE A 63 -2.246 6.134 -1.317 1.00 0.00 N ATOM 917 CA ILE A 63 -3.404 5.462 -0.738 1.00 0.00 C ATOM 918 C ILE A 63 -4.406 6.476 -0.187 1.00 0.00 C ATOM 919 O ILE A 63 -5.604 6.388 -0.459 1.00 0.00 O ATOM 920 CB ILE A 63 -2.993 4.479 0.383 1.00 0.00 C ATOM 921 CG1 ILE A 63 -2.186 3.317 -0.204 1.00 0.00 C ATOM 922 CG2 ILE A 63 -4.220 3.962 1.125 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.696 2.330 0.834 1.00 0.00 C ATOM 0 H ILE A 63 -1.369 5.968 -0.823 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.875 4.893 -1.540 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.367 5.011 1.099 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.803 2.789 -0.932 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -1.328 3.718 -0.744 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -3.907 3.272 1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.755 4.800 1.571 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.876 3.443 0.426 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -1.133 1.536 0.344 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.052 2.843 1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.549 1.900 1.358 1.00 0.00 H new ATOM 935 N GLU A 64 -3.918 7.450 0.570 1.00 0.00 N ATOM 936 CA GLU A 64 -4.788 8.471 1.139 1.00 0.00 C ATOM 937 C GLU A 64 -5.352 9.367 0.042 1.00 0.00 C ATOM 938 O GLU A 64 -6.439 9.934 0.180 1.00 0.00 O ATOM 939 CB GLU A 64 -4.050 9.307 2.184 1.00 0.00 C ATOM 940 CG GLU A 64 -3.591 8.502 3.390 1.00 0.00 C ATOM 941 CD GLU A 64 -3.165 9.378 4.547 1.00 0.00 C ATOM 942 OE1 GLU A 64 -2.135 10.080 4.427 1.00 0.00 O ATOM 943 OE2 GLU A 64 -3.869 9.383 5.580 1.00 0.00 O ATOM 0 H GLU A 64 -2.931 7.555 0.803 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.616 7.965 1.636 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.183 9.774 1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.703 10.112 2.521 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.400 7.847 3.714 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.759 7.861 3.099 1.00 0.00 H new ATOM 950 N ASP A 65 -4.615 9.471 -1.056 1.00 0.00 N ATOM 951 CA ASP A 65 -5.063 10.223 -2.223 1.00 0.00 C ATOM 952 C ASP A 65 -6.318 9.597 -2.828 1.00 0.00 C ATOM 953 O ASP A 65 -7.126 10.280 -3.457 1.00 0.00 O ATOM 954 CB ASP A 65 -3.951 10.282 -3.274 1.00 0.00 C ATOM 955 CG ASP A 65 -4.386 10.999 -4.534 1.00 0.00 C ATOM 956 OD1 ASP A 65 -4.420 12.248 -4.528 1.00 0.00 O ATOM 957 OD2 ASP A 65 -4.681 10.320 -5.541 1.00 0.00 O ATOM 0 H ASP A 65 -3.697 9.040 -1.164 1.00 0.00 H new ATOM 0 HA ASP A 65 -5.305 11.236 -1.900 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -3.083 10.788 -2.852 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -3.638 9.269 -3.525 1.00 0.00 H new ATOM 962 N GLN A 66 -6.484 8.296 -2.613 1.00 0.00 N ATOM 963 CA GLN A 66 -7.652 7.574 -3.111 1.00 0.00 C ATOM 964 C GLN A 66 -8.896 7.927 -2.298 1.00 0.00 C ATOM 965 O GLN A 66 -10.016 7.570 -2.668 1.00 0.00 O ATOM 966 CB GLN A 66 -7.413 6.062 -3.050 1.00 0.00 C ATOM 967 CG GLN A 66 -6.238 5.578 -3.885 1.00 0.00 C ATOM 968 CD GLN A 66 -6.405 5.864 -5.363 1.00 0.00 C ATOM 969 OE1 GLN A 66 -6.982 5.069 -6.103 1.00 0.00 O ATOM 970 NE2 GLN A 66 -5.884 6.996 -5.804 1.00 0.00 N ATOM 0 H GLN A 66 -5.822 7.717 -2.095 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.812 7.871 -4.147 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.248 5.774 -2.012 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -8.316 5.550 -3.384 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.325 6.056 -3.529 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -6.114 4.505 -3.740 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -5.414 7.628 -5.156 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -5.953 7.238 -6.793 1.00 0.00 H new ATOM 979 N GLY A 67 -8.696 8.630 -1.192 1.00 0.00 N ATOM 980 CA GLY A 67 -9.805 8.981 -0.330 1.00 0.00 C ATOM 981 C GLY A 67 -9.855 8.113 0.907 1.00 0.00 C ATOM 982 O GLY A 67 -10.923 7.877 1.472 1.00 0.00 O ATOM 0 H GLY A 67 -7.785 8.963 -0.877 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.719 10.027 -0.036 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.740 8.881 -0.882 1.00 0.00 H new ATOM 986 N TYR A 68 -8.694 7.626 1.319 1.00 0.00 N ATOM 987 CA TYR A 68 -8.591 6.775 2.494 1.00 0.00 C ATOM 988 C TYR A 68 -7.759 7.464 3.561 1.00 0.00 C ATOM 989 O TYR A 68 -7.005 8.390 3.264 1.00 0.00 O ATOM 990 CB TYR A 68 -7.958 5.428 2.132 1.00 0.00 C ATOM 991 CG TYR A 68 -8.668 4.701 1.012 1.00 0.00 C ATOM 992 CD1 TYR A 68 -10.048 4.591 1.003 1.00 0.00 C ATOM 993 CD2 TYR A 68 -7.957 4.134 -0.037 1.00 0.00 C ATOM 994 CE1 TYR A 68 -10.705 3.940 -0.021 1.00 0.00 C ATOM 995 CE2 TYR A 68 -8.606 3.482 -1.068 1.00 0.00 C ATOM 996 CZ TYR A 68 -9.982 3.387 -1.051 1.00 0.00 C ATOM 997 OH TYR A 68 -10.637 2.749 -2.077 1.00 0.00 O ATOM 0 H TYR A 68 -7.805 7.807 0.853 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.595 6.595 2.879 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.919 5.591 1.846 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.949 4.792 3.017 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -10.620 5.022 1.811 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -6.879 4.204 -0.047 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -11.782 3.865 -0.013 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -8.041 3.050 -1.881 1.00 0.00 H new ATOM 0 HH TYR A 68 -10.311 3.091 -2.936 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.902 7.027 4.800 1.00 0.00 N ATOM 1008 CA ASP A 69 -7.092 7.557 5.887 1.00 0.00 C ATOM 1009 C ASP A 69 -6.182 6.470 6.426 1.00 0.00 C ATOM 1010 O ASP A 69 -6.652 5.441 6.918 1.00 0.00 O ATOM 1011 CB ASP A 69 -7.966 8.122 7.009 1.00 0.00 C ATOM 1012 CG ASP A 69 -8.632 9.428 6.629 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -7.926 10.454 6.536 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -9.866 9.437 6.421 1.00 0.00 O ATOM 0 H ASP A 69 -8.569 6.308 5.080 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.486 8.374 5.495 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.731 7.391 7.271 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -7.354 8.276 7.898 1.00 0.00 H new ATOM 1019 N VAL A 70 -4.883 6.690 6.308 1.00 0.00 N ATOM 1020 CA VAL A 70 -3.897 5.700 6.710 1.00 0.00 C ATOM 1021 C VAL A 70 -2.805 6.349 7.550 1.00 0.00 C ATOM 1022 O VAL A 70 -2.235 7.366 7.154 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.255 5.010 5.481 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -2.176 4.022 5.907 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -4.314 4.307 4.645 1.00 0.00 C ATOM 0 H VAL A 70 -4.485 7.551 5.934 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.414 4.945 7.302 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.787 5.783 4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -1.743 3.553 5.024 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -1.396 4.549 6.457 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -2.616 3.256 6.546 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -3.842 3.829 3.787 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -4.814 3.552 5.251 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -5.046 5.036 4.297 1.00 0.00 H new