USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 478 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 Single : A 1 MET CE :methyl -166:sc= -0.0208 (180deg=-0.324) USER MOD Single : A 1 MET N :NH3+ 170:sc=-0.000839 (180deg=-0.12) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 30:sc= -0.177 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 154:sc= -0.925 (180deg=-2.34!) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HE2:sc= -0.163 K(o=-0.16,f=-1.5) USER MOD Single : A 27 ASN : amide:sc= -0.758 K(o=-0.76,f=-1.6!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 2:sc= -0.932 USER MOD Single : A 31 THR OG1 : rot -49:sc= 0.949 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 38 ASN : amide:sc= -0.417 K(o=-0.42,f=-2.5) USER MOD Single : A 39 MET CE :methyl -130:sc= -0.693 (180deg=-3.25!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.0136 X(o=-0.014,f=-0.13) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 102.135 -5.640 11.704 1.00 0.00 N ATOM 2 CA MET A 1 102.816 -6.475 10.680 1.00 0.00 C ATOM 3 C MET A 1 101.987 -6.569 9.403 1.00 0.00 C ATOM 4 O MET A 1 101.939 -7.616 8.758 1.00 0.00 O ATOM 5 CB MET A 1 103.046 -7.871 11.264 1.00 0.00 C ATOM 6 CG MET A 1 104.335 -7.993 12.058 1.00 0.00 C ATOM 7 SD MET A 1 104.835 -9.707 12.312 1.00 0.00 S ATOM 8 CE MET A 1 103.321 -10.410 12.959 1.00 0.00 C ATOM 0 H1 MET A 1 102.633 -5.730 12.613 1.00 0.00 H new ATOM 0 H2 MET A 1 102.144 -4.645 11.402 1.00 0.00 H new ATOM 0 H3 MET A 1 101.152 -5.960 11.815 1.00 0.00 H new ATOM 0 HA MET A 1 103.769 -6.014 10.419 1.00 0.00 H new ATOM 0 HB2 MET A 1 102.206 -8.129 11.909 1.00 0.00 H new ATOM 0 HB3 MET A 1 103.059 -8.598 10.452 1.00 0.00 H new ATOM 0 HG2 MET A 1 105.130 -7.460 11.537 1.00 0.00 H new ATOM 0 HG3 MET A 1 104.208 -7.508 13.026 1.00 0.00 H new ATOM 0 HE1 MET A 1 103.531 -11.387 13.395 1.00 0.00 H new ATOM 0 HE2 MET A 1 102.912 -9.751 13.725 1.00 0.00 H new ATOM 0 HE3 MET A 1 102.597 -10.521 12.152 1.00 0.00 H new ATOM 20 N THR A 2 101.335 -5.467 9.045 1.00 0.00 N ATOM 21 CA THR A 2 100.506 -5.425 7.845 1.00 0.00 C ATOM 22 C THR A 2 101.108 -4.492 6.801 1.00 0.00 C ATOM 23 O THR A 2 100.385 -3.842 6.044 1.00 0.00 O ATOM 24 CB THR A 2 99.088 -4.971 8.196 1.00 0.00 C ATOM 25 OG1 THR A 2 99.117 -3.754 8.921 1.00 0.00 O ATOM 26 CG2 THR A 2 98.323 -5.981 9.024 1.00 0.00 C ATOM 0 H THR A 2 101.365 -4.592 9.568 1.00 0.00 H new ATOM 0 HA THR A 2 100.465 -6.430 7.426 1.00 0.00 H new ATOM 0 HB THR A 2 98.578 -4.850 7.240 1.00 0.00 H new ATOM 0 HG1 THR A 2 98.201 -3.479 9.135 1.00 0.00 H new ATOM 0 HG21 THR A 2 97.326 -5.596 9.237 1.00 0.00 H new ATOM 0 HG22 THR A 2 98.240 -6.917 8.471 1.00 0.00 H new ATOM 0 HG23 THR A 2 98.851 -6.159 9.961 1.00 0.00 H new ATOM 34 N VAL A 3 102.436 -4.427 6.766 1.00 0.00 N ATOM 35 CA VAL A 3 103.133 -3.573 5.813 1.00 0.00 C ATOM 36 C VAL A 3 104.391 -4.254 5.284 1.00 0.00 C ATOM 37 O VAL A 3 105.131 -4.886 6.037 1.00 0.00 O ATOM 38 CB VAL A 3 103.524 -2.225 6.448 1.00 0.00 C ATOM 39 CG1 VAL A 3 104.067 -1.274 5.393 1.00 0.00 C ATOM 40 CG2 VAL A 3 102.333 -1.610 7.168 1.00 0.00 C ATOM 0 H VAL A 3 103.049 -4.955 7.386 1.00 0.00 H new ATOM 0 HA VAL A 3 102.444 -3.392 4.988 1.00 0.00 H new ATOM 0 HB VAL A 3 104.311 -2.404 7.181 1.00 0.00 H new ATOM 0 HG11 VAL A 3 104.338 -0.328 5.861 1.00 0.00 H new ATOM 0 HG12 VAL A 3 104.949 -1.713 4.926 1.00 0.00 H new ATOM 0 HG13 VAL A 3 103.304 -1.099 4.634 1.00 0.00 H new ATOM 0 HG21 VAL A 3 102.627 -0.658 7.611 1.00 0.00 H new ATOM 0 HG22 VAL A 3 101.524 -1.445 6.457 1.00 0.00 H new ATOM 0 HG23 VAL A 3 101.994 -2.286 7.953 1.00 0.00 H new ATOM 50 N GLN A 4 104.627 -4.120 3.983 1.00 0.00 N ATOM 51 CA GLN A 4 105.795 -4.723 3.350 1.00 0.00 C ATOM 52 C GLN A 4 106.563 -3.692 2.529 1.00 0.00 C ATOM 53 O GLN A 4 106.878 -3.922 1.360 1.00 0.00 O ATOM 54 CB GLN A 4 105.372 -5.893 2.460 1.00 0.00 C ATOM 55 CG GLN A 4 106.541 -6.703 1.924 1.00 0.00 C ATOM 56 CD GLN A 4 106.888 -7.884 2.808 1.00 0.00 C ATOM 57 OE1 GLN A 4 107.697 -7.770 3.728 1.00 0.00 O ATOM 58 NE2 GLN A 4 106.272 -9.030 2.534 1.00 0.00 N ATOM 0 H GLN A 4 104.025 -3.599 3.346 1.00 0.00 H new ATOM 0 HA GLN A 4 106.452 -5.095 4.136 1.00 0.00 H new ATOM 0 HB2 GLN A 4 104.715 -6.551 3.028 1.00 0.00 H new ATOM 0 HB3 GLN A 4 104.792 -5.509 1.621 1.00 0.00 H new ATOM 0 HG2 GLN A 4 106.301 -7.062 0.923 1.00 0.00 H new ATOM 0 HG3 GLN A 4 107.413 -6.056 1.830 1.00 0.00 H new ATOM 0 HE21 GLN A 4 105.608 -9.080 1.761 1.00 0.00 H new ATOM 0 HE22 GLN A 4 106.463 -9.859 3.096 1.00 0.00 H new ATOM 67 N ASP A 5 106.860 -2.554 3.146 1.00 0.00 N ATOM 68 CA ASP A 5 107.590 -1.485 2.473 1.00 0.00 C ATOM 69 C ASP A 5 109.092 -1.757 2.492 1.00 0.00 C ATOM 70 O ASP A 5 109.670 -2.035 3.542 1.00 0.00 O ATOM 71 CB ASP A 5 107.295 -0.139 3.136 1.00 0.00 C ATOM 72 CG ASP A 5 107.235 0.997 2.136 1.00 0.00 C ATOM 73 OD1 ASP A 5 108.270 1.279 1.494 1.00 0.00 O ATOM 74 OD2 ASP A 5 106.154 1.606 1.993 1.00 0.00 O ATOM 0 H ASP A 5 106.606 -2.347 4.112 1.00 0.00 H new ATOM 0 HA ASP A 5 107.258 -1.450 1.435 1.00 0.00 H new ATOM 0 HB2 ASP A 5 106.346 -0.200 3.670 1.00 0.00 H new ATOM 0 HB3 ASP A 5 108.065 0.074 3.878 1.00 0.00 H new ATOM 79 N TYR A 6 109.717 -1.673 1.322 1.00 0.00 N ATOM 80 CA TYR A 6 111.152 -1.908 1.202 1.00 0.00 C ATOM 81 C TYR A 6 111.947 -0.868 1.987 1.00 0.00 C ATOM 82 O TYR A 6 113.105 -1.095 2.339 1.00 0.00 O ATOM 83 CB TYR A 6 111.572 -1.887 -0.268 1.00 0.00 C ATOM 84 CG TYR A 6 112.564 -2.969 -0.632 1.00 0.00 C ATOM 85 CD1 TYR A 6 112.160 -4.292 -0.763 1.00 0.00 C ATOM 86 CD2 TYR A 6 113.903 -2.667 -0.843 1.00 0.00 C ATOM 87 CE1 TYR A 6 113.063 -5.284 -1.094 1.00 0.00 C ATOM 88 CE2 TYR A 6 114.812 -3.654 -1.175 1.00 0.00 C ATOM 89 CZ TYR A 6 114.387 -4.960 -1.299 1.00 0.00 C ATOM 90 OH TYR A 6 115.290 -5.945 -1.630 1.00 0.00 O ATOM 0 H TYR A 6 109.252 -1.444 0.443 1.00 0.00 H new ATOM 0 HA TYR A 6 111.368 -2.891 1.621 1.00 0.00 H new ATOM 0 HB2 TYR A 6 110.685 -1.995 -0.892 1.00 0.00 H new ATOM 0 HB3 TYR A 6 112.007 -0.915 -0.499 1.00 0.00 H new ATOM 0 HD1 TYR A 6 111.123 -4.549 -0.603 1.00 0.00 H new ATOM 0 HD2 TYR A 6 114.239 -1.645 -0.746 1.00 0.00 H new ATOM 0 HE1 TYR A 6 112.733 -6.308 -1.192 1.00 0.00 H new ATOM 0 HE2 TYR A 6 115.850 -3.404 -1.337 1.00 0.00 H new ATOM 0 HH TYR A 6 114.833 -6.654 -2.129 1.00 0.00 H new ATOM 100 N LEU A 7 111.322 0.276 2.259 1.00 0.00 N ATOM 101 CA LEU A 7 111.977 1.349 3.001 1.00 0.00 C ATOM 102 C LEU A 7 112.505 0.844 4.340 1.00 0.00 C ATOM 103 O LEU A 7 113.514 1.336 4.847 1.00 0.00 O ATOM 104 CB LEU A 7 111.006 2.509 3.227 1.00 0.00 C ATOM 105 CG LEU A 7 110.616 3.282 1.965 1.00 0.00 C ATOM 106 CD1 LEU A 7 109.201 3.822 2.087 1.00 0.00 C ATOM 107 CD2 LEU A 7 111.601 4.412 1.709 1.00 0.00 C ATOM 0 H LEU A 7 110.364 0.483 1.977 1.00 0.00 H new ATOM 0 HA LEU A 7 112.821 1.701 2.409 1.00 0.00 H new ATOM 0 HB2 LEU A 7 110.100 2.119 3.691 1.00 0.00 H new ATOM 0 HB3 LEU A 7 111.454 3.204 3.937 1.00 0.00 H new ATOM 0 HG LEU A 7 110.649 2.598 1.117 1.00 0.00 H new ATOM 0 HD11 LEU A 7 108.941 4.369 1.181 1.00 0.00 H new ATOM 0 HD12 LEU A 7 108.506 2.994 2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 7 109.140 4.492 2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 7 111.309 4.952 0.808 1.00 0.00 H new ATOM 0 HD22 LEU A 7 111.599 5.096 2.558 1.00 0.00 H new ATOM 0 HD23 LEU A 7 112.601 4.000 1.577 1.00 0.00 H new ATOM 119 N LEU A 8 111.818 -0.141 4.909 1.00 0.00 N ATOM 120 CA LEU A 8 112.220 -0.713 6.188 1.00 0.00 C ATOM 121 C LEU A 8 113.588 -1.377 6.078 1.00 0.00 C ATOM 122 O LEU A 8 114.410 -1.286 6.991 1.00 0.00 O ATOM 123 CB LEU A 8 111.183 -1.731 6.665 1.00 0.00 C ATOM 124 CG LEU A 8 110.047 -1.152 7.510 1.00 0.00 C ATOM 125 CD1 LEU A 8 109.106 -2.255 7.969 1.00 0.00 C ATOM 126 CD2 LEU A 8 110.606 -0.394 8.706 1.00 0.00 C ATOM 0 H LEU A 8 110.980 -0.559 4.504 1.00 0.00 H new ATOM 0 HA LEU A 8 112.285 0.096 6.916 1.00 0.00 H new ATOM 0 HB2 LEU A 8 110.752 -2.223 5.793 1.00 0.00 H new ATOM 0 HB3 LEU A 8 111.692 -2.500 7.246 1.00 0.00 H new ATOM 0 HG LEU A 8 109.481 -0.454 6.893 1.00 0.00 H new ATOM 0 HD11 LEU A 8 108.305 -1.823 8.569 1.00 0.00 H new ATOM 0 HD12 LEU A 8 108.680 -2.755 7.099 1.00 0.00 H new ATOM 0 HD13 LEU A 8 109.658 -2.978 8.569 1.00 0.00 H new ATOM 0 HD21 LEU A 8 109.784 0.011 9.296 1.00 0.00 H new ATOM 0 HD22 LEU A 8 111.196 -1.072 9.323 1.00 0.00 H new ATOM 0 HD23 LEU A 8 111.238 0.422 8.356 1.00 0.00 H new ATOM 138 N LYS A 9 113.827 -2.044 4.954 1.00 0.00 N ATOM 139 CA LYS A 9 115.096 -2.722 4.720 1.00 0.00 C ATOM 140 C LYS A 9 116.215 -1.712 4.482 1.00 0.00 C ATOM 141 O LYS A 9 117.357 -1.929 4.888 1.00 0.00 O ATOM 142 CB LYS A 9 114.979 -3.669 3.524 1.00 0.00 C ATOM 143 CG LYS A 9 115.184 -5.132 3.884 1.00 0.00 C ATOM 144 CD LYS A 9 114.077 -5.643 4.793 1.00 0.00 C ATOM 145 CE LYS A 9 112.731 -5.644 4.086 1.00 0.00 C ATOM 146 NZ LYS A 9 111.873 -6.776 4.528 1.00 0.00 N ATOM 0 H LYS A 9 113.157 -2.129 4.190 1.00 0.00 H new ATOM 0 HA LYS A 9 115.341 -3.303 5.609 1.00 0.00 H new ATOM 0 HB2 LYS A 9 113.995 -3.549 3.071 1.00 0.00 H new ATOM 0 HB3 LYS A 9 115.713 -3.382 2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 9 115.214 -5.731 2.974 1.00 0.00 H new ATOM 0 HG3 LYS A 9 116.148 -5.255 4.378 1.00 0.00 H new ATOM 0 HD2 LYS A 9 114.315 -6.653 5.125 1.00 0.00 H new ATOM 0 HD3 LYS A 9 114.020 -5.019 5.685 1.00 0.00 H new ATOM 0 HE2 LYS A 9 112.218 -4.702 4.281 1.00 0.00 H new ATOM 0 HE3 LYS A 9 112.887 -5.706 3.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 110.965 -6.741 4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 112.351 -7.676 4.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 111.703 -6.704 5.551 1.00 0.00 H new ATOM 160 N PHE A 10 115.878 -0.610 3.823 1.00 0.00 N ATOM 161 CA PHE A 10 116.853 0.434 3.529 1.00 0.00 C ATOM 162 C PHE A 10 117.334 1.106 4.811 1.00 0.00 C ATOM 163 O PHE A 10 118.511 1.445 4.942 1.00 0.00 O ATOM 164 CB PHE A 10 116.245 1.479 2.591 1.00 0.00 C ATOM 165 CG PHE A 10 117.270 2.288 1.847 1.00 0.00 C ATOM 166 CD1 PHE A 10 118.133 3.131 2.529 1.00 0.00 C ATOM 167 CD2 PHE A 10 117.370 2.205 0.468 1.00 0.00 C ATOM 168 CE1 PHE A 10 119.076 3.877 1.848 1.00 0.00 C ATOM 169 CE2 PHE A 10 118.310 2.948 -0.218 1.00 0.00 C ATOM 170 CZ PHE A 10 119.165 3.785 0.473 1.00 0.00 C ATOM 0 H PHE A 10 114.937 -0.416 3.482 1.00 0.00 H new ATOM 0 HA PHE A 10 117.709 -0.031 3.040 1.00 0.00 H new ATOM 0 HB2 PHE A 10 115.598 0.977 1.871 1.00 0.00 H new ATOM 0 HB3 PHE A 10 115.614 2.152 3.171 1.00 0.00 H new ATOM 0 HD1 PHE A 10 118.068 3.206 3.604 1.00 0.00 H new ATOM 0 HD2 PHE A 10 116.705 1.551 -0.077 1.00 0.00 H new ATOM 0 HE1 PHE A 10 119.743 4.531 2.390 1.00 0.00 H new ATOM 0 HE2 PHE A 10 118.377 2.875 -1.293 1.00 0.00 H new ATOM 0 HZ PHE A 10 119.902 4.366 -0.061 1.00 0.00 H new ATOM 180 N ARG A 11 116.418 1.292 5.754 1.00 0.00 N ATOM 181 CA ARG A 11 116.748 1.922 7.028 1.00 0.00 C ATOM 182 C ARG A 11 117.830 1.136 7.759 1.00 0.00 C ATOM 183 O ARG A 11 118.711 1.716 8.396 1.00 0.00 O ATOM 184 CB ARG A 11 115.499 2.030 7.906 1.00 0.00 C ATOM 185 CG ARG A 11 115.755 2.680 9.256 1.00 0.00 C ATOM 186 CD ARG A 11 114.704 2.276 10.276 1.00 0.00 C ATOM 187 NE ARG A 11 114.757 3.110 11.475 1.00 0.00 N ATOM 188 CZ ARG A 11 114.211 2.769 12.640 1.00 0.00 C ATOM 189 NH1 ARG A 11 113.573 1.612 12.768 1.00 0.00 N ATOM 190 NH2 ARG A 11 114.305 3.585 13.681 1.00 0.00 N ATOM 0 H ARG A 11 115.441 1.016 5.661 1.00 0.00 H new ATOM 0 HA ARG A 11 117.127 2.923 6.822 1.00 0.00 H new ATOM 0 HB2 ARG A 11 114.740 2.604 7.374 1.00 0.00 H new ATOM 0 HB3 ARG A 11 115.090 1.032 8.065 1.00 0.00 H new ATOM 0 HG2 ARG A 11 116.743 2.394 9.617 1.00 0.00 H new ATOM 0 HG3 ARG A 11 115.758 3.764 9.144 1.00 0.00 H new ATOM 0 HD2 ARG A 11 113.714 2.351 9.826 1.00 0.00 H new ATOM 0 HD3 ARG A 11 114.850 1.232 10.553 1.00 0.00 H new ATOM 0 HE ARG A 11 115.241 4.006 11.416 1.00 0.00 H new ATOM 0 HH11 ARG A 11 113.499 0.979 11.971 1.00 0.00 H new ATOM 0 HH12 ARG A 11 113.156 1.356 13.663 1.00 0.00 H new ATOM 0 HH21 ARG A 11 114.796 4.474 13.589 1.00 0.00 H new ATOM 0 HH22 ARG A 11 113.886 3.323 14.574 1.00 0.00 H new ATOM 204 N LYS A 12 117.760 -0.187 7.663 1.00 0.00 N ATOM 205 CA LYS A 12 118.735 -1.054 8.315 1.00 0.00 C ATOM 206 C LYS A 12 120.116 -0.892 7.689 1.00 0.00 C ATOM 207 O LYS A 12 121.135 -1.112 8.344 1.00 0.00 O ATOM 208 CB LYS A 12 118.290 -2.515 8.224 1.00 0.00 C ATOM 209 CG LYS A 12 118.696 -3.350 9.426 1.00 0.00 C ATOM 210 CD LYS A 12 117.675 -3.244 10.548 1.00 0.00 C ATOM 211 CE LYS A 12 118.029 -4.158 11.710 1.00 0.00 C ATOM 212 NZ LYS A 12 118.973 -3.509 12.660 1.00 0.00 N ATOM 0 H LYS A 12 117.038 -0.683 7.140 1.00 0.00 H new ATOM 0 HA LYS A 12 118.796 -0.763 9.364 1.00 0.00 H new ATOM 0 HB2 LYS A 12 117.206 -2.550 8.117 1.00 0.00 H new ATOM 0 HB3 LYS A 12 118.713 -2.960 7.323 1.00 0.00 H new ATOM 0 HG2 LYS A 12 118.803 -4.393 9.127 1.00 0.00 H new ATOM 0 HG3 LYS A 12 119.670 -3.021 9.787 1.00 0.00 H new ATOM 0 HD2 LYS A 12 117.622 -2.213 10.897 1.00 0.00 H new ATOM 0 HD3 LYS A 12 116.687 -3.503 10.168 1.00 0.00 H new ATOM 0 HE2 LYS A 12 117.119 -4.441 12.239 1.00 0.00 H new ATOM 0 HE3 LYS A 12 118.474 -5.076 11.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 119.189 -4.165 13.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 119.852 -3.261 12.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 118.539 -2.646 13.046 1.00 0.00 H new ATOM 226 N ILE A 13 120.145 -0.504 6.417 1.00 0.00 N ATOM 227 CA ILE A 13 121.403 -0.311 5.706 1.00 0.00 C ATOM 228 C ILE A 13 122.240 0.785 6.359 1.00 0.00 C ATOM 229 O ILE A 13 121.740 1.871 6.651 1.00 0.00 O ATOM 230 CB ILE A 13 121.164 0.051 4.225 1.00 0.00 C ATOM 231 CG1 ILE A 13 120.232 -0.970 3.571 1.00 0.00 C ATOM 232 CG2 ILE A 13 122.488 0.124 3.477 1.00 0.00 C ATOM 233 CD1 ILE A 13 119.959 -0.689 2.109 1.00 0.00 C ATOM 0 H ILE A 13 119.312 -0.317 5.859 1.00 0.00 H new ATOM 0 HA ILE A 13 121.944 -1.256 5.757 1.00 0.00 H new ATOM 0 HB ILE A 13 120.688 1.030 4.178 1.00 0.00 H new ATOM 0 HG12 ILE A 13 120.670 -1.963 3.666 1.00 0.00 H new ATOM 0 HG13 ILE A 13 119.286 -0.986 4.113 1.00 0.00 H new ATOM 0 HG21 ILE A 13 122.303 0.380 2.434 1.00 0.00 H new ATOM 0 HG22 ILE A 13 123.121 0.886 3.931 1.00 0.00 H new ATOM 0 HG23 ILE A 13 122.989 -0.842 3.530 1.00 0.00 H new ATOM 0 HD11 ILE A 13 119.291 -1.453 1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 13 119.492 0.291 2.008 1.00 0.00 H new ATOM 0 HD13 ILE A 13 120.897 -0.702 1.555 1.00 0.00 H new ATOM 245 N SER A 14 123.516 0.492 6.585 1.00 0.00 N ATOM 246 CA SER A 14 124.422 1.453 7.205 1.00 0.00 C ATOM 247 C SER A 14 125.486 1.915 6.215 1.00 0.00 C ATOM 248 O SER A 14 125.926 3.065 6.254 1.00 0.00 O ATOM 249 CB SER A 14 125.090 0.834 8.435 1.00 0.00 C ATOM 250 OG SER A 14 124.174 0.726 9.512 1.00 0.00 O ATOM 0 H SER A 14 123.946 -0.402 6.349 1.00 0.00 H new ATOM 0 HA SER A 14 123.837 2.320 7.513 1.00 0.00 H new ATOM 0 HB2 SER A 14 125.479 -0.153 8.184 1.00 0.00 H new ATOM 0 HB3 SER A 14 125.941 1.445 8.737 1.00 0.00 H new ATOM 0 HG SER A 14 124.624 0.326 10.285 1.00 0.00 H new ATOM 256 N SER A 15 125.897 1.014 5.328 1.00 0.00 N ATOM 257 CA SER A 15 126.910 1.332 4.329 1.00 0.00 C ATOM 258 C SER A 15 126.282 1.998 3.109 1.00 0.00 C ATOM 259 O SER A 15 125.229 1.576 2.632 1.00 0.00 O ATOM 260 CB SER A 15 127.655 0.065 3.905 1.00 0.00 C ATOM 261 OG SER A 15 128.802 -0.146 4.709 1.00 0.00 O ATOM 0 H SER A 15 125.544 0.058 5.281 1.00 0.00 H new ATOM 0 HA SER A 15 127.618 2.029 4.777 1.00 0.00 H new ATOM 0 HB2 SER A 15 126.990 -0.795 3.983 1.00 0.00 H new ATOM 0 HB3 SER A 15 127.950 0.146 2.859 1.00 0.00 H new ATOM 0 HG SER A 15 129.259 -0.963 4.419 1.00 0.00 H new ATOM 267 N LEU A 16 126.937 3.042 2.609 1.00 0.00 N ATOM 268 CA LEU A 16 126.445 3.768 1.445 1.00 0.00 C ATOM 269 C LEU A 16 126.534 2.910 0.185 1.00 0.00 C ATOM 270 O LEU A 16 125.761 3.090 -0.755 1.00 0.00 O ATOM 271 CB LEU A 16 127.240 5.061 1.251 1.00 0.00 C ATOM 272 CG LEU A 16 126.666 6.286 1.967 1.00 0.00 C ATOM 273 CD1 LEU A 16 127.783 7.228 2.389 1.00 0.00 C ATOM 274 CD2 LEU A 16 125.669 7.006 1.071 1.00 0.00 C ATOM 0 H LEU A 16 127.810 3.403 2.993 1.00 0.00 H new ATOM 0 HA LEU A 16 125.398 4.014 1.620 1.00 0.00 H new ATOM 0 HB2 LEU A 16 128.260 4.899 1.601 1.00 0.00 H new ATOM 0 HB3 LEU A 16 127.299 5.277 0.184 1.00 0.00 H new ATOM 0 HG LEU A 16 126.144 5.950 2.863 1.00 0.00 H new ATOM 0 HD11 LEU A 16 127.357 8.093 2.896 1.00 0.00 H new ATOM 0 HD12 LEU A 16 128.461 6.708 3.066 1.00 0.00 H new ATOM 0 HD13 LEU A 16 128.333 7.559 1.508 1.00 0.00 H new ATOM 0 HD21 LEU A 16 125.270 7.875 1.595 1.00 0.00 H new ATOM 0 HD22 LEU A 16 126.168 7.331 0.158 1.00 0.00 H new ATOM 0 HD23 LEU A 16 124.853 6.329 0.817 1.00 0.00 H new ATOM 286 N GLU A 17 127.483 1.977 0.173 1.00 0.00 N ATOM 287 CA GLU A 17 127.673 1.093 -0.972 1.00 0.00 C ATOM 288 C GLU A 17 126.389 0.337 -1.300 1.00 0.00 C ATOM 289 O GLU A 17 126.013 0.206 -2.464 1.00 0.00 O ATOM 290 CB GLU A 17 128.809 0.104 -0.693 1.00 0.00 C ATOM 291 CG GLU A 17 130.006 0.278 -1.614 1.00 0.00 C ATOM 292 CD GLU A 17 131.160 0.992 -0.939 1.00 0.00 C ATOM 293 OE1 GLU A 17 131.826 0.370 -0.085 1.00 0.00 O ATOM 294 OE2 GLU A 17 131.400 2.173 -1.266 1.00 0.00 O ATOM 0 H GLU A 17 128.132 1.814 0.943 1.00 0.00 H new ATOM 0 HA GLU A 17 127.937 1.706 -1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 17 129.136 0.221 0.340 1.00 0.00 H new ATOM 0 HB3 GLU A 17 128.428 -0.912 -0.794 1.00 0.00 H new ATOM 0 HG2 GLU A 17 130.340 -0.701 -1.959 1.00 0.00 H new ATOM 0 HG3 GLU A 17 129.702 0.840 -2.497 1.00 0.00 H new ATOM 301 N SER A 18 125.717 -0.159 -0.264 1.00 0.00 N ATOM 302 CA SER A 18 124.475 -0.901 -0.443 1.00 0.00 C ATOM 303 C SER A 18 123.423 -0.046 -1.147 1.00 0.00 C ATOM 304 O SER A 18 122.523 -0.570 -1.802 1.00 0.00 O ATOM 305 CB SER A 18 123.942 -1.376 0.910 1.00 0.00 C ATOM 306 OG SER A 18 123.455 -2.705 0.828 1.00 0.00 O ATOM 0 H SER A 18 126.013 -0.060 0.707 1.00 0.00 H new ATOM 0 HA SER A 18 124.687 -1.768 -1.068 1.00 0.00 H new ATOM 0 HB2 SER A 18 124.735 -1.321 1.656 1.00 0.00 H new ATOM 0 HB3 SER A 18 123.144 -0.713 1.243 1.00 0.00 H new ATOM 0 HG SER A 18 123.122 -2.986 1.706 1.00 0.00 H new ATOM 312 N LEU A 19 123.541 1.270 -1.004 1.00 0.00 N ATOM 313 CA LEU A 19 122.599 2.196 -1.625 1.00 0.00 C ATOM 314 C LEU A 19 122.543 1.989 -3.136 1.00 0.00 C ATOM 315 O LEU A 19 121.473 1.760 -3.701 1.00 0.00 O ATOM 316 CB LEU A 19 122.992 3.641 -1.312 1.00 0.00 C ATOM 317 CG LEU A 19 121.977 4.698 -1.750 1.00 0.00 C ATOM 318 CD1 LEU A 19 121.989 5.879 -0.792 1.00 0.00 C ATOM 319 CD2 LEU A 19 122.268 5.160 -3.170 1.00 0.00 C ATOM 0 H LEU A 19 124.280 1.720 -0.463 1.00 0.00 H new ATOM 0 HA LEU A 19 121.610 1.997 -1.213 1.00 0.00 H new ATOM 0 HB2 LEU A 19 123.149 3.734 -0.237 1.00 0.00 H new ATOM 0 HB3 LEU A 19 123.946 3.854 -1.794 1.00 0.00 H new ATOM 0 HG LEU A 19 120.984 4.250 -1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 19 121.261 6.621 -1.120 1.00 0.00 H new ATOM 0 HD12 LEU A 19 121.732 5.537 0.211 1.00 0.00 H new ATOM 0 HD13 LEU A 19 122.983 6.327 -0.779 1.00 0.00 H new ATOM 0 HD21 LEU A 19 121.536 5.912 -3.465 1.00 0.00 H new ATOM 0 HD22 LEU A 19 123.269 5.590 -3.215 1.00 0.00 H new ATOM 0 HD23 LEU A 19 122.208 4.309 -3.849 1.00 0.00 H new ATOM 331 N GLU A 20 123.700 2.070 -3.784 1.00 0.00 N ATOM 332 CA GLU A 20 123.783 1.891 -5.229 1.00 0.00 C ATOM 333 C GLU A 20 123.361 0.481 -5.629 1.00 0.00 C ATOM 334 O GLU A 20 122.813 0.270 -6.711 1.00 0.00 O ATOM 335 CB GLU A 20 125.205 2.170 -5.719 1.00 0.00 C ATOM 336 CG GLU A 20 126.270 1.387 -4.968 1.00 0.00 C ATOM 337 CD GLU A 20 127.614 1.412 -5.671 1.00 0.00 C ATOM 338 OE1 GLU A 20 128.036 2.504 -6.105 1.00 0.00 O ATOM 339 OE2 GLU A 20 128.244 0.339 -5.785 1.00 0.00 O ATOM 0 H GLU A 20 124.594 2.259 -3.331 1.00 0.00 H new ATOM 0 HA GLU A 20 123.100 2.600 -5.697 1.00 0.00 H new ATOM 0 HB2 GLU A 20 125.269 1.929 -6.780 1.00 0.00 H new ATOM 0 HB3 GLU A 20 125.412 3.236 -5.621 1.00 0.00 H new ATOM 0 HG2 GLU A 20 126.380 1.800 -3.965 1.00 0.00 H new ATOM 0 HG3 GLU A 20 125.943 0.354 -4.853 1.00 0.00 H new ATOM 346 N LYS A 21 123.619 -0.481 -4.751 1.00 0.00 N ATOM 347 CA LYS A 21 123.266 -1.872 -5.014 1.00 0.00 C ATOM 348 C LYS A 21 121.758 -2.078 -4.923 1.00 0.00 C ATOM 349 O LYS A 21 121.143 -2.651 -5.824 1.00 0.00 O ATOM 350 CB LYS A 21 123.980 -2.798 -4.027 1.00 0.00 C ATOM 351 CG LYS A 21 125.279 -3.376 -4.565 1.00 0.00 C ATOM 352 CD LYS A 21 126.485 -2.594 -4.072 1.00 0.00 C ATOM 353 CE LYS A 21 127.136 -3.272 -2.876 1.00 0.00 C ATOM 354 NZ LYS A 21 128.422 -2.624 -2.502 1.00 0.00 N ATOM 0 H LYS A 21 124.071 -0.324 -3.850 1.00 0.00 H new ATOM 0 HA LYS A 21 123.587 -2.116 -6.027 1.00 0.00 H new ATOM 0 HB2 LYS A 21 124.190 -2.246 -3.111 1.00 0.00 H new ATOM 0 HB3 LYS A 21 123.311 -3.616 -3.760 1.00 0.00 H new ATOM 0 HG2 LYS A 21 125.369 -4.418 -4.257 1.00 0.00 H new ATOM 0 HG3 LYS A 21 125.259 -3.366 -5.655 1.00 0.00 H new ATOM 0 HD2 LYS A 21 127.212 -2.498 -4.878 1.00 0.00 H new ATOM 0 HD3 LYS A 21 126.178 -1.585 -3.797 1.00 0.00 H new ATOM 0 HE2 LYS A 21 126.454 -3.242 -2.026 1.00 0.00 H new ATOM 0 HE3 LYS A 21 127.313 -4.323 -3.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 128.611 -2.786 -1.492 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 129.193 -3.031 -3.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 128.361 -1.602 -2.683 1.00 0.00 H new ATOM 368 N LEU A 22 121.165 -1.608 -3.830 1.00 0.00 N ATOM 369 CA LEU A 22 119.728 -1.740 -3.621 1.00 0.00 C ATOM 370 C LEU A 22 118.949 -1.050 -4.737 1.00 0.00 C ATOM 371 O LEU A 22 117.857 -1.481 -5.104 1.00 0.00 O ATOM 372 CB LEU A 22 119.332 -1.150 -2.267 1.00 0.00 C ATOM 373 CG LEU A 22 117.844 -1.250 -1.926 1.00 0.00 C ATOM 374 CD1 LEU A 22 117.646 -1.355 -0.423 1.00 0.00 C ATOM 375 CD2 LEU A 22 117.090 -0.052 -2.483 1.00 0.00 C ATOM 0 H LEU A 22 121.658 -1.132 -3.075 1.00 0.00 H new ATOM 0 HA LEU A 22 119.481 -2.802 -3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 22 119.902 -1.655 -1.487 1.00 0.00 H new ATOM 0 HB3 LEU A 22 119.624 -0.100 -2.246 1.00 0.00 H new ATOM 0 HG LEU A 22 117.444 -2.153 -2.387 1.00 0.00 H new ATOM 0 HD11 LEU A 22 116.581 -1.425 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 22 118.154 -2.244 -0.050 1.00 0.00 H new ATOM 0 HD13 LEU A 22 118.060 -0.471 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 22 116.033 -0.139 -2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 22 117.492 0.864 -2.050 1.00 0.00 H new ATOM 0 HD23 LEU A 22 117.204 -0.022 -3.567 1.00 0.00 H new ATOM 387 N TYR A 23 119.519 0.025 -5.273 1.00 0.00 N ATOM 388 CA TYR A 23 118.879 0.775 -6.345 1.00 0.00 C ATOM 389 C TYR A 23 118.880 -0.024 -7.645 1.00 0.00 C ATOM 390 O TYR A 23 117.826 -0.307 -8.212 1.00 0.00 O ATOM 391 CB TYR A 23 119.589 2.114 -6.555 1.00 0.00 C ATOM 392 CG TYR A 23 118.958 2.974 -7.626 1.00 0.00 C ATOM 393 CD1 TYR A 23 117.634 3.385 -7.524 1.00 0.00 C ATOM 394 CD2 TYR A 23 119.686 3.377 -8.739 1.00 0.00 C ATOM 395 CE1 TYR A 23 117.055 4.171 -8.500 1.00 0.00 C ATOM 396 CE2 TYR A 23 119.114 4.165 -9.719 1.00 0.00 C ATOM 397 CZ TYR A 23 117.797 4.558 -9.596 1.00 0.00 C ATOM 398 OH TYR A 23 117.223 5.342 -10.571 1.00 0.00 O ATOM 0 H TYR A 23 120.424 0.395 -4.981 1.00 0.00 H new ATOM 0 HA TYR A 23 117.845 0.962 -6.055 1.00 0.00 H new ATOM 0 HB2 TYR A 23 119.593 2.665 -5.614 1.00 0.00 H new ATOM 0 HB3 TYR A 23 120.630 1.926 -6.819 1.00 0.00 H new ATOM 0 HD1 TYR A 23 117.049 3.085 -6.667 1.00 0.00 H new ATOM 0 HD2 TYR A 23 120.716 3.069 -8.840 1.00 0.00 H new ATOM 0 HE1 TYR A 23 116.025 4.482 -8.406 1.00 0.00 H new ATOM 0 HE2 TYR A 23 119.694 4.472 -10.577 1.00 0.00 H new ATOM 0 HH TYR A 23 117.882 5.526 -11.273 1.00 0.00 H new ATOM 408 N ASP A 24 120.072 -0.382 -8.111 1.00 0.00 N ATOM 409 CA ASP A 24 120.211 -1.149 -9.345 1.00 0.00 C ATOM 410 C ASP A 24 119.508 -2.498 -9.232 1.00 0.00 C ATOM 411 O ASP A 24 119.009 -3.033 -10.221 1.00 0.00 O ATOM 412 CB ASP A 24 121.690 -1.356 -9.674 1.00 0.00 C ATOM 413 CG ASP A 24 121.956 -1.346 -11.168 1.00 0.00 C ATOM 414 OD1 ASP A 24 121.384 -0.483 -11.867 1.00 0.00 O ATOM 415 OD2 ASP A 24 122.737 -2.199 -11.637 1.00 0.00 O ATOM 0 H ASP A 24 120.955 -0.154 -7.654 1.00 0.00 H new ATOM 0 HA ASP A 24 119.741 -0.584 -10.150 1.00 0.00 H new ATOM 0 HB2 ASP A 24 122.279 -0.572 -9.197 1.00 0.00 H new ATOM 0 HB3 ASP A 24 122.024 -2.305 -9.254 1.00 0.00 H new ATOM 420 N HIS A 25 119.476 -3.041 -8.019 1.00 0.00 N ATOM 421 CA HIS A 25 118.834 -4.331 -7.777 1.00 0.00 C ATOM 422 C HIS A 25 117.317 -4.209 -7.872 1.00 0.00 C ATOM 423 O HIS A 25 116.671 -4.944 -8.619 1.00 0.00 O ATOM 424 CB HIS A 25 119.230 -4.869 -6.403 1.00 0.00 C ATOM 425 CG HIS A 25 119.000 -6.342 -6.249 1.00 0.00 C ATOM 426 ND1 HIS A 25 118.160 -7.062 -7.071 1.00 0.00 N ATOM 427 CD2 HIS A 25 119.508 -7.230 -5.362 1.00 0.00 C ATOM 428 CE1 HIS A 25 118.159 -8.329 -6.696 1.00 0.00 C ATOM 429 NE2 HIS A 25 118.969 -8.457 -5.662 1.00 0.00 N ATOM 0 H HIS A 25 119.885 -2.610 -7.190 1.00 0.00 H new ATOM 0 HA HIS A 25 119.172 -5.028 -8.544 1.00 0.00 H new ATOM 0 HB2 HIS A 25 120.284 -4.653 -6.227 1.00 0.00 H new ATOM 0 HB3 HIS A 25 118.664 -4.339 -5.637 1.00 0.00 H new ATOM 0 HD1 HIS A 25 117.623 -6.677 -7.848 1.00 0.00 H new ATOM 0 HD2 HIS A 25 120.206 -7.014 -4.567 1.00 0.00 H new ATOM 0 HE1 HIS A 25 117.592 -9.124 -7.157 1.00 0.00 H new ATOM 438 N LEU A 26 116.754 -3.279 -7.109 1.00 0.00 N ATOM 439 CA LEU A 26 115.311 -3.063 -7.106 1.00 0.00 C ATOM 440 C LEU A 26 114.854 -2.418 -8.411 1.00 0.00 C ATOM 441 O LEU A 26 113.733 -2.640 -8.866 1.00 0.00 O ATOM 442 CB LEU A 26 114.909 -2.182 -5.921 1.00 0.00 C ATOM 443 CG LEU A 26 114.640 -2.935 -4.618 1.00 0.00 C ATOM 444 CD1 LEU A 26 113.383 -3.783 -4.741 1.00 0.00 C ATOM 445 CD2 LEU A 26 115.835 -3.801 -4.247 1.00 0.00 C ATOM 0 H LEU A 26 117.274 -2.663 -6.485 1.00 0.00 H new ATOM 0 HA LEU A 26 114.824 -4.034 -7.011 1.00 0.00 H new ATOM 0 HB2 LEU A 26 115.700 -1.453 -5.745 1.00 0.00 H new ATOM 0 HB3 LEU A 26 114.014 -1.622 -6.191 1.00 0.00 H new ATOM 0 HG LEU A 26 114.485 -2.205 -3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 26 113.208 -4.312 -3.804 1.00 0.00 H new ATOM 0 HD12 LEU A 26 112.530 -3.140 -4.960 1.00 0.00 H new ATOM 0 HD13 LEU A 26 113.509 -4.506 -5.547 1.00 0.00 H new ATOM 0 HD21 LEU A 26 115.626 -4.330 -3.317 1.00 0.00 H new ATOM 0 HD22 LEU A 26 116.021 -4.524 -5.041 1.00 0.00 H new ATOM 0 HD23 LEU A 26 116.715 -3.171 -4.116 1.00 0.00 H new ATOM 457 N ASN A 27 115.732 -1.616 -9.009 1.00 0.00 N ATOM 458 CA ASN A 27 115.418 -0.939 -10.261 1.00 0.00 C ATOM 459 C ASN A 27 115.391 -1.924 -11.428 1.00 0.00 C ATOM 460 O ASN A 27 114.733 -1.686 -12.439 1.00 0.00 O ATOM 461 CB ASN A 27 116.440 0.167 -10.537 1.00 0.00 C ATOM 462 CG ASN A 27 116.053 1.029 -11.721 1.00 0.00 C ATOM 463 OD1 ASN A 27 115.911 0.541 -12.841 1.00 0.00 O ATOM 464 ND2 ASN A 27 115.879 2.324 -11.478 1.00 0.00 N ATOM 0 H ASN A 27 116.665 -1.420 -8.646 1.00 0.00 H new ATOM 0 HA ASN A 27 114.427 -0.496 -10.163 1.00 0.00 H new ATOM 0 HB2 ASN A 27 116.540 0.795 -9.651 1.00 0.00 H new ATOM 0 HB3 ASN A 27 117.416 -0.282 -10.721 1.00 0.00 H new ATOM 0 HD21 ASN A 27 115.617 2.954 -12.236 1.00 0.00 H new ATOM 0 HD22 ASN A 27 116.007 2.687 -10.534 1.00 0.00 H new ATOM 471 N TYR A 28 116.115 -3.031 -11.282 1.00 0.00 N ATOM 472 CA TYR A 28 116.172 -4.049 -12.324 1.00 0.00 C ATOM 473 C TYR A 28 115.088 -5.104 -12.121 1.00 0.00 C ATOM 474 O TYR A 28 114.638 -5.735 -13.078 1.00 0.00 O ATOM 475 CB TYR A 28 117.550 -4.713 -12.341 1.00 0.00 C ATOM 476 CG TYR A 28 118.529 -4.054 -13.286 1.00 0.00 C ATOM 477 CD1 TYR A 28 118.708 -2.677 -13.283 1.00 0.00 C ATOM 478 CD2 TYR A 28 119.276 -4.810 -14.181 1.00 0.00 C ATOM 479 CE1 TYR A 28 119.601 -2.071 -14.144 1.00 0.00 C ATOM 480 CE2 TYR A 28 120.172 -4.212 -15.046 1.00 0.00 C ATOM 481 CZ TYR A 28 120.330 -2.842 -15.023 1.00 0.00 C ATOM 482 OH TYR A 28 121.221 -2.242 -15.884 1.00 0.00 O ATOM 0 H TYR A 28 116.669 -3.244 -10.453 1.00 0.00 H new ATOM 0 HA TYR A 28 115.998 -3.560 -13.282 1.00 0.00 H new ATOM 0 HB2 TYR A 28 117.964 -4.697 -11.333 1.00 0.00 H new ATOM 0 HB3 TYR A 28 117.436 -5.760 -12.622 1.00 0.00 H new ATOM 0 HD1 TYR A 28 118.139 -2.069 -12.595 1.00 0.00 H new ATOM 0 HD2 TYR A 28 119.154 -5.883 -14.201 1.00 0.00 H new ATOM 0 HE1 TYR A 28 119.727 -0.999 -14.129 1.00 0.00 H new ATOM 0 HE2 TYR A 28 120.745 -4.814 -15.736 1.00 0.00 H new ATOM 0 HH TYR A 28 121.654 -2.926 -16.436 1.00 0.00 H new ATOM 492 N THR A 29 114.676 -5.293 -10.872 1.00 0.00 N ATOM 493 CA THR A 29 113.648 -6.275 -10.547 1.00 0.00 C ATOM 494 C THR A 29 112.321 -5.917 -11.209 1.00 0.00 C ATOM 495 O THR A 29 111.915 -6.545 -12.186 1.00 0.00 O ATOM 496 CB THR A 29 113.465 -6.369 -9.031 1.00 0.00 C ATOM 497 OG1 THR A 29 113.470 -5.080 -8.443 1.00 0.00 O ATOM 498 CG2 THR A 29 114.539 -7.189 -8.348 1.00 0.00 C ATOM 0 H THR A 29 115.038 -4.779 -10.069 1.00 0.00 H new ATOM 0 HA THR A 29 113.973 -7.243 -10.929 1.00 0.00 H new ATOM 0 HB THR A 29 112.505 -6.865 -8.887 1.00 0.00 H new ATOM 0 HG1 THR A 29 113.559 -4.401 -9.144 1.00 0.00 H new ATOM 0 HG21 THR A 29 114.350 -7.215 -7.275 1.00 0.00 H new ATOM 0 HG22 THR A 29 114.528 -8.205 -8.743 1.00 0.00 H new ATOM 0 HG23 THR A 29 115.514 -6.738 -8.533 1.00 0.00 H new ATOM 506 N LEU A 30 111.648 -4.906 -10.668 1.00 0.00 N ATOM 507 CA LEU A 30 110.365 -4.470 -11.205 1.00 0.00 C ATOM 508 C LEU A 30 110.548 -3.323 -12.195 1.00 0.00 C ATOM 509 O LEU A 30 109.799 -3.201 -13.165 1.00 0.00 O ATOM 510 CB LEU A 30 109.434 -4.035 -10.071 1.00 0.00 C ATOM 511 CG LEU A 30 108.773 -5.180 -9.303 1.00 0.00 C ATOM 512 CD1 LEU A 30 108.583 -4.803 -7.842 1.00 0.00 C ATOM 513 CD2 LEU A 30 107.441 -5.548 -9.938 1.00 0.00 C ATOM 0 H LEU A 30 111.970 -4.374 -9.859 1.00 0.00 H new ATOM 0 HA LEU A 30 109.917 -5.312 -11.732 1.00 0.00 H new ATOM 0 HB2 LEU A 30 110.002 -3.426 -9.368 1.00 0.00 H new ATOM 0 HB3 LEU A 30 108.653 -3.398 -10.486 1.00 0.00 H new ATOM 0 HG LEU A 30 109.428 -6.050 -9.350 1.00 0.00 H new ATOM 0 HD11 LEU A 30 108.111 -5.630 -7.311 1.00 0.00 H new ATOM 0 HD12 LEU A 30 109.553 -4.589 -7.392 1.00 0.00 H new ATOM 0 HD13 LEU A 30 107.949 -3.919 -7.774 1.00 0.00 H new ATOM 0 HD21 LEU A 30 106.985 -6.365 -9.379 1.00 0.00 H new ATOM 0 HD22 LEU A 30 106.779 -4.682 -9.922 1.00 0.00 H new ATOM 0 HD23 LEU A 30 107.604 -5.861 -10.969 1.00 0.00 H new ATOM 525 N THR A 31 111.545 -2.481 -11.942 1.00 0.00 N ATOM 526 CA THR A 31 111.824 -1.343 -12.811 1.00 0.00 C ATOM 527 C THR A 31 110.640 -0.378 -12.842 1.00 0.00 C ATOM 528 O THR A 31 110.421 0.317 -13.833 1.00 0.00 O ATOM 529 CB THR A 31 112.145 -1.821 -14.228 1.00 0.00 C ATOM 530 OG1 THR A 31 113.001 -2.948 -14.194 1.00 0.00 O ATOM 531 CG2 THR A 31 112.810 -0.763 -15.079 1.00 0.00 C ATOM 0 H THR A 31 112.173 -2.565 -11.143 1.00 0.00 H new ATOM 0 HA THR A 31 112.689 -0.816 -12.409 1.00 0.00 H new ATOM 0 HB THR A 31 111.183 -2.070 -14.675 1.00 0.00 H new ATOM 0 HG1 THR A 31 113.760 -2.764 -13.602 1.00 0.00 H new ATOM 0 HG21 THR A 31 113.010 -1.167 -16.071 1.00 0.00 H new ATOM 0 HG22 THR A 31 112.152 0.101 -15.165 1.00 0.00 H new ATOM 0 HG23 THR A 31 113.748 -0.459 -14.615 1.00 0.00 H new ATOM 539 N ASP A 32 109.884 -0.343 -11.750 1.00 0.00 N ATOM 540 CA ASP A 32 108.725 0.536 -11.653 1.00 0.00 C ATOM 541 C ASP A 32 109.067 1.805 -10.880 1.00 0.00 C ATOM 542 O ASP A 32 110.135 1.907 -10.275 1.00 0.00 O ATOM 543 CB ASP A 32 107.562 -0.192 -10.974 1.00 0.00 C ATOM 544 CG ASP A 32 106.894 -1.198 -11.891 1.00 0.00 C ATOM 545 OD1 ASP A 32 106.280 -0.772 -12.892 1.00 0.00 O ATOM 546 OD2 ASP A 32 106.987 -2.410 -11.608 1.00 0.00 O ATOM 0 H ASP A 32 110.053 -0.912 -10.921 1.00 0.00 H new ATOM 0 HA ASP A 32 108.428 0.817 -12.663 1.00 0.00 H new ATOM 0 HB2 ASP A 32 107.928 -0.703 -10.083 1.00 0.00 H new ATOM 0 HB3 ASP A 32 106.824 0.538 -10.642 1.00 0.00 H new ATOM 551 N ASP A 33 108.155 2.770 -10.904 1.00 0.00 N ATOM 552 CA ASP A 33 108.359 4.035 -10.205 1.00 0.00 C ATOM 553 C ASP A 33 108.371 3.834 -8.691 1.00 0.00 C ATOM 554 O ASP A 33 108.946 4.635 -7.955 1.00 0.00 O ATOM 555 CB ASP A 33 107.267 5.034 -10.589 1.00 0.00 C ATOM 556 CG ASP A 33 107.791 6.451 -10.700 1.00 0.00 C ATOM 557 OD1 ASP A 33 108.862 6.642 -11.314 1.00 0.00 O ATOM 558 OD2 ASP A 33 107.132 7.372 -10.173 1.00 0.00 O ATOM 0 H ASP A 33 107.266 2.701 -11.400 1.00 0.00 H new ATOM 0 HA ASP A 33 109.329 4.431 -10.505 1.00 0.00 H new ATOM 0 HB2 ASP A 33 106.826 4.737 -11.541 1.00 0.00 H new ATOM 0 HB3 ASP A 33 106.471 5.001 -9.845 1.00 0.00 H new ATOM 563 N GLN A 34 107.724 2.765 -8.231 1.00 0.00 N ATOM 564 CA GLN A 34 107.654 2.465 -6.803 1.00 0.00 C ATOM 565 C GLN A 34 109.040 2.477 -6.161 1.00 0.00 C ATOM 566 O GLN A 34 109.294 3.236 -5.225 1.00 0.00 O ATOM 567 CB GLN A 34 106.990 1.105 -6.580 1.00 0.00 C ATOM 568 CG GLN A 34 105.477 1.180 -6.451 1.00 0.00 C ATOM 569 CD GLN A 34 104.785 1.310 -7.793 1.00 0.00 C ATOM 570 OE1 GLN A 34 104.989 0.494 -8.691 1.00 0.00 O ATOM 571 NE2 GLN A 34 103.959 2.340 -7.936 1.00 0.00 N ATOM 0 H GLN A 34 107.241 2.092 -8.827 1.00 0.00 H new ATOM 0 HA GLN A 34 107.054 3.242 -6.330 1.00 0.00 H new ATOM 0 HB2 GLN A 34 107.243 0.446 -7.410 1.00 0.00 H new ATOM 0 HB3 GLN A 34 107.401 0.653 -5.677 1.00 0.00 H new ATOM 0 HG2 GLN A 34 105.114 0.286 -5.944 1.00 0.00 H new ATOM 0 HG3 GLN A 34 105.211 2.032 -5.825 1.00 0.00 H new ATOM 0 HE21 GLN A 34 103.819 2.993 -7.165 1.00 0.00 H new ATOM 0 HE22 GLN A 34 103.464 2.478 -8.817 1.00 0.00 H new ATOM 580 N GLU A 35 109.934 1.632 -6.666 1.00 0.00 N ATOM 581 CA GLU A 35 111.290 1.554 -6.135 1.00 0.00 C ATOM 582 C GLU A 35 112.048 2.853 -6.384 1.00 0.00 C ATOM 583 O GLU A 35 112.919 3.236 -5.602 1.00 0.00 O ATOM 584 CB GLU A 35 112.045 0.380 -6.760 1.00 0.00 C ATOM 585 CG GLU A 35 111.879 0.279 -8.266 1.00 0.00 C ATOM 586 CD GLU A 35 110.996 -0.882 -8.680 1.00 0.00 C ATOM 587 OE1 GLU A 35 109.834 -0.935 -8.225 1.00 0.00 O ATOM 588 OE2 GLU A 35 111.467 -1.739 -9.457 1.00 0.00 O ATOM 0 H GLU A 35 109.745 0.994 -7.439 1.00 0.00 H new ATOM 0 HA GLU A 35 111.220 1.395 -5.059 1.00 0.00 H new ATOM 0 HB2 GLU A 35 113.105 0.476 -6.526 1.00 0.00 H new ATOM 0 HB3 GLU A 35 111.700 -0.547 -6.302 1.00 0.00 H new ATOM 0 HG2 GLU A 35 111.452 1.208 -8.644 1.00 0.00 H new ATOM 0 HG3 GLU A 35 112.859 0.168 -8.729 1.00 0.00 H new ATOM 595 N LEU A 36 111.711 3.529 -7.477 1.00 0.00 N ATOM 596 CA LEU A 36 112.359 4.787 -7.828 1.00 0.00 C ATOM 597 C LEU A 36 112.002 5.878 -6.822 1.00 0.00 C ATOM 598 O LEU A 36 112.856 6.668 -6.422 1.00 0.00 O ATOM 599 CB LEU A 36 111.951 5.221 -9.237 1.00 0.00 C ATOM 600 CG LEU A 36 113.054 5.898 -10.052 1.00 0.00 C ATOM 601 CD1 LEU A 36 112.574 6.188 -11.465 1.00 0.00 C ATOM 602 CD2 LEU A 36 113.507 7.181 -9.369 1.00 0.00 C ATOM 0 H LEU A 36 110.993 3.227 -8.135 1.00 0.00 H new ATOM 0 HA LEU A 36 113.438 4.632 -7.804 1.00 0.00 H new ATOM 0 HB2 LEU A 36 111.602 4.345 -9.784 1.00 0.00 H new ATOM 0 HB3 LEU A 36 111.106 5.905 -9.159 1.00 0.00 H new ATOM 0 HG LEU A 36 113.904 5.219 -10.112 1.00 0.00 H new ATOM 0 HD11 LEU A 36 113.373 6.670 -12.029 1.00 0.00 H new ATOM 0 HD12 LEU A 36 112.297 5.254 -11.954 1.00 0.00 H new ATOM 0 HD13 LEU A 36 111.708 6.849 -11.427 1.00 0.00 H new ATOM 0 HD21 LEU A 36 114.292 7.651 -9.961 1.00 0.00 H new ATOM 0 HD22 LEU A 36 112.662 7.864 -9.280 1.00 0.00 H new ATOM 0 HD23 LEU A 36 113.892 6.948 -8.376 1.00 0.00 H new ATOM 614 N ILE A 37 110.736 5.914 -6.420 1.00 0.00 N ATOM 615 CA ILE A 37 110.268 6.907 -5.461 1.00 0.00 C ATOM 616 C ILE A 37 110.730 6.567 -4.046 1.00 0.00 C ATOM 617 O ILE A 37 110.920 7.457 -3.217 1.00 0.00 O ATOM 618 CB ILE A 37 108.729 7.025 -5.480 1.00 0.00 C ATOM 619 CG1 ILE A 37 108.268 8.152 -4.553 1.00 0.00 C ATOM 620 CG2 ILE A 37 108.085 5.705 -5.081 1.00 0.00 C ATOM 621 CD1 ILE A 37 106.793 8.467 -4.672 1.00 0.00 C ATOM 0 H ILE A 37 110.016 5.267 -6.743 1.00 0.00 H new ATOM 0 HA ILE A 37 110.699 7.863 -5.757 1.00 0.00 H new ATOM 0 HB ILE A 37 108.414 7.264 -6.496 1.00 0.00 H new ATOM 0 HG12 ILE A 37 108.491 7.877 -3.522 1.00 0.00 H new ATOM 0 HG13 ILE A 37 108.842 9.052 -4.774 1.00 0.00 H new ATOM 0 HG21 ILE A 37 107.000 5.809 -5.101 1.00 0.00 H new ATOM 0 HG22 ILE A 37 108.388 4.926 -5.781 1.00 0.00 H new ATOM 0 HG23 ILE A 37 108.405 5.433 -4.075 1.00 0.00 H new ATOM 0 HD11 ILE A 37 106.537 9.275 -3.987 1.00 0.00 H new ATOM 0 HD12 ILE A 37 106.568 8.773 -5.694 1.00 0.00 H new ATOM 0 HD13 ILE A 37 106.210 7.581 -4.422 1.00 0.00 H new ATOM 633 N ASN A 38 110.908 5.278 -3.780 1.00 0.00 N ATOM 634 CA ASN A 38 111.347 4.822 -2.466 1.00 0.00 C ATOM 635 C ASN A 38 112.848 5.031 -2.290 1.00 0.00 C ATOM 636 O ASN A 38 113.295 5.568 -1.278 1.00 0.00 O ATOM 637 CB ASN A 38 110.999 3.345 -2.273 1.00 0.00 C ATOM 638 CG ASN A 38 109.507 3.114 -2.145 1.00 0.00 C ATOM 639 OD1 ASN A 38 108.715 4.057 -2.190 1.00 0.00 O ATOM 640 ND2 ASN A 38 109.114 1.856 -1.982 1.00 0.00 N ATOM 0 H ASN A 38 110.755 4.530 -4.457 1.00 0.00 H new ATOM 0 HA ASN A 38 110.826 5.412 -1.712 1.00 0.00 H new ATOM 0 HB2 ASN A 38 111.381 2.771 -3.117 1.00 0.00 H new ATOM 0 HB3 ASN A 38 111.500 2.970 -1.380 1.00 0.00 H new ATOM 0 HD21 ASN A 38 108.122 1.640 -1.888 1.00 0.00 H new ATOM 0 HD22 ASN A 38 109.805 1.106 -1.951 1.00 0.00 H new ATOM 647 N MET A 39 113.620 4.602 -3.284 1.00 0.00 N ATOM 648 CA MET A 39 115.071 4.741 -3.239 1.00 0.00 C ATOM 649 C MET A 39 115.473 6.208 -3.106 1.00 0.00 C ATOM 650 O MET A 39 116.499 6.528 -2.505 1.00 0.00 O ATOM 651 CB MET A 39 115.702 4.137 -4.495 1.00 0.00 C ATOM 652 CG MET A 39 116.231 2.725 -4.290 1.00 0.00 C ATOM 653 SD MET A 39 115.189 1.472 -5.060 1.00 0.00 S ATOM 654 CE MET A 39 114.099 1.056 -3.702 1.00 0.00 C ATOM 0 H MET A 39 113.265 4.156 -4.130 1.00 0.00 H new ATOM 0 HA MET A 39 115.436 4.203 -2.364 1.00 0.00 H new ATOM 0 HB2 MET A 39 114.961 4.126 -5.295 1.00 0.00 H new ATOM 0 HB3 MET A 39 116.519 4.778 -4.826 1.00 0.00 H new ATOM 0 HG2 MET A 39 117.238 2.656 -4.700 1.00 0.00 H new ATOM 0 HG3 MET A 39 116.307 2.522 -3.222 1.00 0.00 H new ATOM 0 HE1 MET A 39 114.069 -0.027 -3.578 1.00 0.00 H new ATOM 0 HE2 MET A 39 114.468 1.516 -2.785 1.00 0.00 H new ATOM 0 HE3 MET A 39 113.096 1.425 -3.915 1.00 0.00 H new ATOM 664 N TYR A 40 114.659 7.092 -3.671 1.00 0.00 N ATOM 665 CA TYR A 40 114.930 8.524 -3.615 1.00 0.00 C ATOM 666 C TYR A 40 114.773 9.052 -2.192 1.00 0.00 C ATOM 667 O TYR A 40 115.609 9.814 -1.705 1.00 0.00 O ATOM 668 CB TYR A 40 113.993 9.280 -4.558 1.00 0.00 C ATOM 669 CG TYR A 40 114.528 10.626 -4.993 1.00 0.00 C ATOM 670 CD1 TYR A 40 114.354 11.753 -4.199 1.00 0.00 C ATOM 671 CD2 TYR A 40 115.204 10.769 -6.198 1.00 0.00 C ATOM 672 CE1 TYR A 40 114.841 12.984 -4.594 1.00 0.00 C ATOM 673 CE2 TYR A 40 115.694 11.997 -6.599 1.00 0.00 C ATOM 674 CZ TYR A 40 115.510 13.102 -5.794 1.00 0.00 C ATOM 675 OH TYR A 40 115.996 14.327 -6.189 1.00 0.00 O ATOM 0 H TYR A 40 113.807 6.843 -4.173 1.00 0.00 H new ATOM 0 HA TYR A 40 115.960 8.686 -3.932 1.00 0.00 H new ATOM 0 HB2 TYR A 40 113.810 8.669 -5.442 1.00 0.00 H new ATOM 0 HB3 TYR A 40 113.032 9.423 -4.064 1.00 0.00 H new ATOM 0 HD1 TYR A 40 113.830 11.665 -3.259 1.00 0.00 H new ATOM 0 HD2 TYR A 40 115.349 9.906 -6.832 1.00 0.00 H new ATOM 0 HE1 TYR A 40 114.698 13.851 -3.965 1.00 0.00 H new ATOM 0 HE2 TYR A 40 116.219 12.091 -7.538 1.00 0.00 H new ATOM 0 HH TYR A 40 116.442 14.238 -7.057 1.00 0.00 H new ATOM 685 N ARG A 41 113.696 8.643 -1.531 1.00 0.00 N ATOM 686 CA ARG A 41 113.428 9.074 -0.164 1.00 0.00 C ATOM 687 C ARG A 41 114.419 8.445 0.809 1.00 0.00 C ATOM 688 O ARG A 41 114.986 9.127 1.662 1.00 0.00 O ATOM 689 CB ARG A 41 111.997 8.708 0.238 1.00 0.00 C ATOM 690 CG ARG A 41 110.983 9.799 -0.064 1.00 0.00 C ATOM 691 CD ARG A 41 110.364 9.619 -1.440 1.00 0.00 C ATOM 692 NE ARG A 41 109.492 10.734 -1.799 1.00 0.00 N ATOM 693 CZ ARG A 41 108.293 10.942 -1.257 1.00 0.00 C ATOM 694 NH1 ARG A 41 107.822 10.114 -0.334 1.00 0.00 N ATOM 695 NH2 ARG A 41 107.566 11.982 -1.641 1.00 0.00 N ATOM 0 H ARG A 41 112.994 8.013 -1.920 1.00 0.00 H new ATOM 0 HA ARG A 41 113.544 10.157 -0.122 1.00 0.00 H new ATOM 0 HB2 ARG A 41 111.704 7.797 -0.283 1.00 0.00 H new ATOM 0 HB3 ARG A 41 111.973 8.487 1.305 1.00 0.00 H new ATOM 0 HG2 ARG A 41 110.199 9.788 0.693 1.00 0.00 H new ATOM 0 HG3 ARG A 41 111.468 10.774 -0.007 1.00 0.00 H new ATOM 0 HD2 ARG A 41 111.155 9.524 -2.184 1.00 0.00 H new ATOM 0 HD3 ARG A 41 109.793 8.691 -1.462 1.00 0.00 H new ATOM 0 HE ARG A 41 109.820 11.392 -2.506 1.00 0.00 H new ATOM 0 HH11 ARG A 41 108.379 9.313 -0.036 1.00 0.00 H new ATOM 0 HH12 ARG A 41 106.903 10.278 0.077 1.00 0.00 H new ATOM 0 HH21 ARG A 41 107.925 12.621 -2.350 1.00 0.00 H new ATOM 0 HH22 ARG A 41 106.648 12.143 -1.227 1.00 0.00 H new ATOM 709 N ALA A 42 114.624 7.139 0.674 1.00 0.00 N ATOM 710 CA ALA A 42 115.547 6.417 1.541 1.00 0.00 C ATOM 711 C ALA A 42 116.973 6.931 1.374 1.00 0.00 C ATOM 712 O ALA A 42 117.684 7.147 2.355 1.00 0.00 O ATOM 713 CB ALA A 42 115.485 4.924 1.250 1.00 0.00 C ATOM 0 H ALA A 42 114.163 6.559 -0.028 1.00 0.00 H new ATOM 0 HA ALA A 42 115.246 6.588 2.574 1.00 0.00 H new ATOM 0 HB1 ALA A 42 116.179 4.397 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 42 114.473 4.561 1.427 1.00 0.00 H new ATOM 0 HB3 ALA A 42 115.759 4.744 0.210 1.00 0.00 H new ATOM 719 N ALA A 43 117.384 7.126 0.125 1.00 0.00 N ATOM 720 CA ALA A 43 118.724 7.616 -0.171 1.00 0.00 C ATOM 721 C ALA A 43 118.935 9.013 0.400 1.00 0.00 C ATOM 722 O ALA A 43 119.999 9.321 0.939 1.00 0.00 O ATOM 723 CB ALA A 43 118.965 7.615 -1.672 1.00 0.00 C ATOM 0 H ALA A 43 116.807 6.952 -0.698 1.00 0.00 H new ATOM 0 HA ALA A 43 119.443 6.947 0.302 1.00 0.00 H new ATOM 0 HB1 ALA A 43 119.970 7.983 -1.879 1.00 0.00 H new ATOM 0 HB2 ALA A 43 118.864 6.600 -2.056 1.00 0.00 H new ATOM 0 HB3 ALA A 43 118.234 8.261 -2.158 1.00 0.00 H new ATOM 729 N ASP A 44 117.916 9.857 0.278 1.00 0.00 N ATOM 730 CA ASP A 44 117.990 11.223 0.784 1.00 0.00 C ATOM 731 C ASP A 44 117.991 11.240 2.308 1.00 0.00 C ATOM 732 O ASP A 44 118.754 11.980 2.930 1.00 0.00 O ATOM 733 CB ASP A 44 116.817 12.050 0.254 1.00 0.00 C ATOM 734 CG ASP A 44 117.198 13.493 -0.008 1.00 0.00 C ATOM 735 OD1 ASP A 44 118.275 13.726 -0.597 1.00 0.00 O ATOM 736 OD2 ASP A 44 116.420 14.392 0.376 1.00 0.00 O ATOM 0 H ASP A 44 117.029 9.619 -0.167 1.00 0.00 H new ATOM 0 HA ASP A 44 118.924 11.663 0.434 1.00 0.00 H new ATOM 0 HB2 ASP A 44 116.448 11.602 -0.668 1.00 0.00 H new ATOM 0 HB3 ASP A 44 115.999 12.018 0.974 1.00 0.00 H new ATOM 741 N HIS A 45 117.133 10.419 2.904 1.00 0.00 N ATOM 742 CA HIS A 45 117.035 10.339 4.357 1.00 0.00 C ATOM 743 C HIS A 45 118.342 9.839 4.963 1.00 0.00 C ATOM 744 O HIS A 45 118.844 10.401 5.936 1.00 0.00 O ATOM 745 CB HIS A 45 115.881 9.419 4.762 1.00 0.00 C ATOM 746 CG HIS A 45 114.836 10.099 5.589 1.00 0.00 C ATOM 747 ND1 HIS A 45 115.129 10.844 6.711 1.00 0.00 N ATOM 748 CD2 HIS A 45 113.488 10.144 5.452 1.00 0.00 C ATOM 749 CE1 HIS A 45 114.010 11.318 7.228 1.00 0.00 C ATOM 750 NE2 HIS A 45 113.001 10.909 6.484 1.00 0.00 N ATOM 0 H HIS A 45 116.496 9.800 2.404 1.00 0.00 H new ATOM 0 HA HIS A 45 116.840 11.341 4.740 1.00 0.00 H new ATOM 0 HB2 HIS A 45 115.415 9.016 3.863 1.00 0.00 H new ATOM 0 HB3 HIS A 45 116.281 8.573 5.320 1.00 0.00 H new ATOM 0 HD2 HIS A 45 112.906 9.668 4.677 1.00 0.00 H new ATOM 0 HE1 HIS A 45 113.934 11.936 8.111 1.00 0.00 H new ATOM 0 HE2 HIS A 45 112.018 11.126 6.648 1.00 0.00 H new ATOM 759 N ARG A 46 118.890 8.777 4.380 1.00 0.00 N ATOM 760 CA ARG A 46 120.140 8.200 4.861 1.00 0.00 C ATOM 761 C ARG A 46 121.288 9.194 4.716 1.00 0.00 C ATOM 762 O ARG A 46 122.123 9.327 5.611 1.00 0.00 O ATOM 763 CB ARG A 46 120.459 6.911 4.097 1.00 0.00 C ATOM 764 CG ARG A 46 120.413 5.664 4.964 1.00 0.00 C ATOM 765 CD ARG A 46 118.996 5.128 5.093 1.00 0.00 C ATOM 766 NE ARG A 46 118.169 5.969 5.955 1.00 0.00 N ATOM 767 CZ ARG A 46 118.335 6.071 7.270 1.00 0.00 C ATOM 768 NH1 ARG A 46 119.296 5.387 7.880 1.00 0.00 N ATOM 769 NH2 ARG A 46 117.538 6.858 7.980 1.00 0.00 N ATOM 0 H ARG A 46 118.488 8.299 3.574 1.00 0.00 H new ATOM 0 HA ARG A 46 120.021 7.964 5.919 1.00 0.00 H new ATOM 0 HB2 ARG A 46 119.750 6.800 3.277 1.00 0.00 H new ATOM 0 HB3 ARG A 46 121.450 6.998 3.652 1.00 0.00 H new ATOM 0 HG2 ARG A 46 121.056 4.896 4.534 1.00 0.00 H new ATOM 0 HG3 ARG A 46 120.808 5.893 5.954 1.00 0.00 H new ATOM 0 HD2 ARG A 46 118.541 5.064 4.104 1.00 0.00 H new ATOM 0 HD3 ARG A 46 119.027 4.116 5.496 1.00 0.00 H new ATOM 0 HE ARG A 46 117.420 6.510 5.522 1.00 0.00 H new ATOM 0 HH11 ARG A 46 119.912 4.779 7.339 1.00 0.00 H new ATOM 0 HH12 ARG A 46 119.419 5.469 8.889 1.00 0.00 H new ATOM 0 HH21 ARG A 46 116.798 7.385 7.517 1.00 0.00 H new ATOM 0 HH22 ARG A 46 117.665 6.936 8.989 1.00 0.00 H new ATOM 783 N ARG A 47 121.323 9.888 3.584 1.00 0.00 N ATOM 784 CA ARG A 47 122.369 10.870 3.321 1.00 0.00 C ATOM 785 C ARG A 47 122.210 12.089 4.225 1.00 0.00 C ATOM 786 O ARG A 47 123.188 12.609 4.761 1.00 0.00 O ATOM 787 CB ARG A 47 122.337 11.300 1.854 1.00 0.00 C ATOM 788 CG ARG A 47 123.712 11.573 1.269 1.00 0.00 C ATOM 789 CD ARG A 47 124.455 10.281 0.966 1.00 0.00 C ATOM 790 NE ARG A 47 124.347 9.905 -0.442 1.00 0.00 N ATOM 791 CZ ARG A 47 125.074 10.455 -1.412 1.00 0.00 C ATOM 792 NH1 ARG A 47 125.960 11.402 -1.133 1.00 0.00 N ATOM 793 NH2 ARG A 47 124.913 10.055 -2.666 1.00 0.00 N ATOM 0 H ARG A 47 120.639 9.789 2.834 1.00 0.00 H new ATOM 0 HA ARG A 47 123.332 10.405 3.534 1.00 0.00 H new ATOM 0 HB2 ARG A 47 121.850 10.522 1.267 1.00 0.00 H new ATOM 0 HB3 ARG A 47 121.727 12.199 1.761 1.00 0.00 H new ATOM 0 HG2 ARG A 47 123.610 12.158 0.355 1.00 0.00 H new ATOM 0 HG3 ARG A 47 124.294 12.173 1.969 1.00 0.00 H new ATOM 0 HD2 ARG A 47 125.506 10.396 1.231 1.00 0.00 H new ATOM 0 HD3 ARG A 47 124.056 9.479 1.587 1.00 0.00 H new ATOM 0 HE ARG A 47 123.676 9.180 -0.696 1.00 0.00 H new ATOM 0 HH11 ARG A 47 126.088 11.713 -0.170 1.00 0.00 H new ATOM 0 HH12 ARG A 47 126.514 11.819 -1.881 1.00 0.00 H new ATOM 0 HH21 ARG A 47 124.233 9.327 -2.886 1.00 0.00 H new ATOM 0 HH22 ARG A 47 125.469 10.475 -3.411 1.00 0.00 H new ATOM 807 N ALA A 48 120.970 12.539 4.389 1.00 0.00 N ATOM 808 CA ALA A 48 120.681 13.697 5.228 1.00 0.00 C ATOM 809 C ALA A 48 120.828 13.353 6.705 1.00 0.00 C ATOM 810 O ALA A 48 121.269 14.179 7.504 1.00 0.00 O ATOM 811 CB ALA A 48 119.282 14.218 4.942 1.00 0.00 C ATOM 0 H ALA A 48 120.149 12.120 3.952 1.00 0.00 H new ATOM 0 HA ALA A 48 121.403 14.478 4.990 1.00 0.00 H new ATOM 0 HB1 ALA A 48 119.079 15.082 5.575 1.00 0.00 H new ATOM 0 HB2 ALA A 48 119.210 14.510 3.894 1.00 0.00 H new ATOM 0 HB3 ALA A 48 118.553 13.436 5.151 1.00 0.00 H new ATOM 817 N GLU A 49 120.458 12.128 7.063 1.00 0.00 N ATOM 818 CA GLU A 49 120.548 11.675 8.446 1.00 0.00 C ATOM 819 C GLU A 49 122.005 11.546 8.882 1.00 0.00 C ATOM 820 O GLU A 49 122.362 11.913 10.001 1.00 0.00 O ATOM 821 CB GLU A 49 119.833 10.332 8.614 1.00 0.00 C ATOM 822 CG GLU A 49 118.328 10.463 8.797 1.00 0.00 C ATOM 823 CD GLU A 49 117.859 9.952 10.145 1.00 0.00 C ATOM 824 OE1 GLU A 49 118.138 8.778 10.465 1.00 0.00 O ATOM 825 OE2 GLU A 49 117.210 10.726 10.880 1.00 0.00 O ATOM 0 H GLU A 49 120.093 11.431 6.414 1.00 0.00 H new ATOM 0 HA GLU A 49 120.062 12.419 9.078 1.00 0.00 H new ATOM 0 HB2 GLU A 49 120.032 9.712 7.740 1.00 0.00 H new ATOM 0 HB3 GLU A 49 120.252 9.812 9.476 1.00 0.00 H new ATOM 0 HG2 GLU A 49 118.042 11.509 8.690 1.00 0.00 H new ATOM 0 HG3 GLU A 49 117.820 9.911 8.006 1.00 0.00 H new ATOM 832 N LEU A 50 122.840 11.022 7.990 1.00 0.00 N ATOM 833 CA LEU A 50 124.257 10.845 8.283 1.00 0.00 C ATOM 834 C LEU A 50 124.962 12.193 8.392 1.00 0.00 C ATOM 835 O LEU A 50 125.748 12.421 9.311 1.00 0.00 O ATOM 836 CB LEU A 50 124.920 9.996 7.197 1.00 0.00 C ATOM 837 CG LEU A 50 124.845 8.485 7.422 1.00 0.00 C ATOM 838 CD1 LEU A 50 124.826 7.748 6.091 1.00 0.00 C ATOM 839 CD2 LEU A 50 126.013 8.015 8.276 1.00 0.00 C ATOM 0 H LEU A 50 122.560 10.713 7.059 1.00 0.00 H new ATOM 0 HA LEU A 50 124.344 10.331 9.240 1.00 0.00 H new ATOM 0 HB2 LEU A 50 124.454 10.229 6.240 1.00 0.00 H new ATOM 0 HB3 LEU A 50 125.968 10.285 7.120 1.00 0.00 H new ATOM 0 HG LEU A 50 123.919 8.261 7.952 1.00 0.00 H new ATOM 0 HD11 LEU A 50 124.772 6.674 6.270 1.00 0.00 H new ATOM 0 HD12 LEU A 50 123.957 8.063 5.513 1.00 0.00 H new ATOM 0 HD13 LEU A 50 125.735 7.978 5.535 1.00 0.00 H new ATOM 0 HD21 LEU A 50 125.944 6.938 8.426 1.00 0.00 H new ATOM 0 HD22 LEU A 50 126.950 8.252 7.772 1.00 0.00 H new ATOM 0 HD23 LEU A 50 125.983 8.519 9.242 1.00 0.00 H new ATOM 851 N VAL A 51 124.676 13.083 7.447 1.00 0.00 N ATOM 852 CA VAL A 51 125.282 14.409 7.439 1.00 0.00 C ATOM 853 C VAL A 51 124.716 15.278 8.558 1.00 0.00 C ATOM 854 O VAL A 51 125.425 16.108 9.131 1.00 0.00 O ATOM 855 CB VAL A 51 125.064 15.117 6.085 1.00 0.00 C ATOM 856 CG1 VAL A 51 123.580 15.330 5.822 1.00 0.00 C ATOM 857 CG2 VAL A 51 125.817 16.438 6.043 1.00 0.00 C ATOM 0 H VAL A 51 124.029 12.910 6.678 1.00 0.00 H new ATOM 0 HA VAL A 51 126.352 14.272 7.598 1.00 0.00 H new ATOM 0 HB VAL A 51 125.459 14.477 5.296 1.00 0.00 H new ATOM 0 HG11 VAL A 51 123.449 15.830 4.863 1.00 0.00 H new ATOM 0 HG12 VAL A 51 123.072 14.366 5.801 1.00 0.00 H new ATOM 0 HG13 VAL A 51 123.155 15.947 6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 51 125.650 16.921 5.080 1.00 0.00 H new ATOM 0 HG22 VAL A 51 125.458 17.087 6.842 1.00 0.00 H new ATOM 0 HG23 VAL A 51 126.883 16.254 6.177 1.00 0.00 H new ATOM 867 N SER A 52 123.439 15.084 8.864 1.00 0.00 N ATOM 868 CA SER A 52 122.779 15.850 9.913 1.00 0.00 C ATOM 869 C SER A 52 122.618 15.014 11.180 1.00 0.00 C ATOM 870 O SER A 52 121.683 15.214 11.954 1.00 0.00 O ATOM 871 CB SER A 52 121.410 16.337 9.436 1.00 0.00 C ATOM 872 OG SER A 52 121.126 17.633 9.933 1.00 0.00 O ATOM 0 H SER A 52 122.839 14.402 8.400 1.00 0.00 H new ATOM 0 HA SER A 52 123.405 16.712 10.144 1.00 0.00 H new ATOM 0 HB2 SER A 52 121.385 16.349 8.346 1.00 0.00 H new ATOM 0 HB3 SER A 52 120.638 15.641 9.765 1.00 0.00 H new ATOM 0 HG SER A 52 120.246 17.921 9.612 1.00 0.00 H new ATOM 878 N GLY A 53 123.537 14.075 11.384 1.00 0.00 N ATOM 879 CA GLY A 53 123.480 13.222 12.557 1.00 0.00 C ATOM 880 C GLY A 53 124.709 13.362 13.435 1.00 0.00 C ATOM 881 O GLY A 53 124.751 14.210 14.326 1.00 0.00 O ATOM 0 H GLY A 53 124.320 13.890 10.758 1.00 0.00 H new ATOM 0 HA2 GLY A 53 122.592 13.468 13.139 1.00 0.00 H new ATOM 0 HA3 GLY A 53 123.378 12.183 12.243 1.00 0.00 H new ATOM 885 N GLY A 54 125.710 12.524 13.183 1.00 0.00 N ATOM 886 CA GLY A 54 126.931 12.573 13.966 1.00 0.00 C ATOM 887 C GLY A 54 128.122 12.005 13.219 1.00 0.00 C ATOM 888 O GLY A 54 128.136 10.828 12.860 1.00 0.00 O ATOM 0 H GLY A 54 125.697 11.813 12.452 1.00 0.00 H new ATOM 0 HA2 GLY A 54 127.139 13.606 14.244 1.00 0.00 H new ATOM 0 HA3 GLY A 54 126.788 12.016 14.892 1.00 0.00 H new ATOM 892 N ARG A 55 129.125 12.846 12.982 1.00 0.00 N ATOM 893 CA ARG A 55 130.326 12.422 12.272 1.00 0.00 C ATOM 894 C ARG A 55 131.101 11.387 13.082 1.00 0.00 C ATOM 895 O ARG A 55 131.281 11.539 14.290 1.00 0.00 O ATOM 896 CB ARG A 55 131.220 13.627 11.975 1.00 0.00 C ATOM 897 CG ARG A 55 130.629 14.585 10.953 1.00 0.00 C ATOM 898 CD ARG A 55 130.526 13.941 9.581 1.00 0.00 C ATOM 899 NE ARG A 55 129.937 14.845 8.594 1.00 0.00 N ATOM 900 CZ ARG A 55 129.961 14.627 7.281 1.00 0.00 C ATOM 901 NH1 ARG A 55 130.544 13.539 6.793 1.00 0.00 N ATOM 902 NH2 ARG A 55 129.401 15.499 6.455 1.00 0.00 N ATOM 0 H ARG A 55 129.129 13.824 13.271 1.00 0.00 H new ATOM 0 HA ARG A 55 130.019 11.965 11.331 1.00 0.00 H new ATOM 0 HB2 ARG A 55 131.407 14.168 12.903 1.00 0.00 H new ATOM 0 HB3 ARG A 55 132.185 13.273 11.613 1.00 0.00 H new ATOM 0 HG2 ARG A 55 129.640 14.904 11.281 1.00 0.00 H new ATOM 0 HG3 ARG A 55 131.248 15.480 10.891 1.00 0.00 H new ATOM 0 HD2 ARG A 55 131.518 13.637 9.248 1.00 0.00 H new ATOM 0 HD3 ARG A 55 129.922 13.036 9.650 1.00 0.00 H new ATOM 0 HE ARG A 55 129.481 15.693 8.932 1.00 0.00 H new ATOM 0 HH11 ARG A 55 130.976 12.865 7.425 1.00 0.00 H new ATOM 0 HH12 ARG A 55 130.560 13.377 5.786 1.00 0.00 H new ATOM 0 HH21 ARG A 55 128.952 16.337 6.825 1.00 0.00 H new ATOM 0 HH22 ARG A 55 129.419 15.333 5.449 1.00 0.00 H new ATOM 916 N LEU A 56 131.554 10.335 12.409 1.00 0.00 N ATOM 917 CA LEU A 56 132.309 9.274 13.067 1.00 0.00 C ATOM 918 C LEU A 56 133.778 9.317 12.655 1.00 0.00 C ATOM 919 O LEU A 56 134.104 9.662 11.520 1.00 0.00 O ATOM 920 CB LEU A 56 131.711 7.908 12.727 1.00 0.00 C ATOM 921 CG LEU A 56 130.581 7.448 13.650 1.00 0.00 C ATOM 922 CD1 LEU A 56 129.588 6.585 12.890 1.00 0.00 C ATOM 923 CD2 LEU A 56 131.145 6.692 14.844 1.00 0.00 C ATOM 0 H LEU A 56 131.412 10.194 11.409 1.00 0.00 H new ATOM 0 HA LEU A 56 132.247 9.431 14.144 1.00 0.00 H new ATOM 0 HB2 LEU A 56 131.335 7.937 11.704 1.00 0.00 H new ATOM 0 HB3 LEU A 56 132.507 7.163 12.753 1.00 0.00 H new ATOM 0 HG LEU A 56 130.055 8.329 14.018 1.00 0.00 H new ATOM 0 HD11 LEU A 56 128.792 6.268 13.563 1.00 0.00 H new ATOM 0 HD12 LEU A 56 129.161 7.160 12.068 1.00 0.00 H new ATOM 0 HD13 LEU A 56 130.098 5.708 12.492 1.00 0.00 H new ATOM 0 HD21 LEU A 56 130.328 6.372 15.491 1.00 0.00 H new ATOM 0 HD22 LEU A 56 131.695 5.818 14.495 1.00 0.00 H new ATOM 0 HD23 LEU A 56 131.816 7.344 15.403 1.00 0.00 H new ATOM 935 N PHE A 57 134.658 8.963 13.585 1.00 0.00 N ATOM 936 CA PHE A 57 136.092 8.959 13.319 1.00 0.00 C ATOM 937 C PHE A 57 136.654 7.542 13.387 1.00 0.00 C ATOM 938 O PHE A 57 136.119 6.684 14.088 1.00 0.00 O ATOM 939 CB PHE A 57 136.819 9.857 14.322 1.00 0.00 C ATOM 940 CG PHE A 57 137.046 11.255 13.821 1.00 0.00 C ATOM 941 CD1 PHE A 57 137.587 11.474 12.565 1.00 0.00 C ATOM 942 CD2 PHE A 57 136.720 12.348 14.606 1.00 0.00 C ATOM 943 CE1 PHE A 57 137.798 12.759 12.100 1.00 0.00 C ATOM 944 CE2 PHE A 57 136.927 13.636 14.148 1.00 0.00 C ATOM 945 CZ PHE A 57 137.468 13.841 12.893 1.00 0.00 C ATOM 0 H PHE A 57 134.404 8.675 14.530 1.00 0.00 H new ATOM 0 HA PHE A 57 136.251 9.346 12.312 1.00 0.00 H new ATOM 0 HB2 PHE A 57 136.241 9.900 15.245 1.00 0.00 H new ATOM 0 HB3 PHE A 57 137.781 9.408 14.569 1.00 0.00 H new ATOM 0 HD1 PHE A 57 137.847 10.631 11.942 1.00 0.00 H new ATOM 0 HD2 PHE A 57 136.299 12.193 15.588 1.00 0.00 H new ATOM 0 HE1 PHE A 57 138.220 12.917 11.118 1.00 0.00 H new ATOM 0 HE2 PHE A 57 136.667 14.480 14.770 1.00 0.00 H new ATOM 0 HZ PHE A 57 137.633 14.846 12.533 1.00 0.00 H new TER 955 PHE A 57