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= -0.101 (180deg=-0.666) USER MOD Single : A 1 MET N :NH3+ -153:sc= -0.169 (180deg=-1.11) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0849 USER MOD Single : A 4 GLN : amide:sc= -0.17 X(o=-0.17,f=-0.088) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 153:sc= -0.669 (180deg=-1.32) 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= 0.0179 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= 0.0539 (180deg=0.0531) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 HIS : no HD1:sc= -0.112 X(o=-0.11,f=-0.28) USER MOD Single : A 27 ASN : amide:sc=-0.00753 K(o=-0.0075,f=-1) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot -104:sc= 0.414 USER MOD Single : A 31 THR OG1 : rot -59:sc= 0.508 USER MOD Single : A 34 GLN : amide:sc= -1.75 K(o=-1.7,f=-8.1!) USER MOD Single : A 38 ASN : amide:sc= -0.246 K(o=-0.25,f=-2.2!) USER MOD Single : A 39 MET CE :methyl -111:sc= -7.94! (180deg=-11.8!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 HIS : no HD1:sc= -0.164 X(o=-0.16,f=-0.46) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 110.351 2.135 12.237 1.00 0.00 N ATOM 2 CA MET A 1 109.692 1.700 13.494 1.00 0.00 C ATOM 3 C MET A 1 108.243 2.175 13.550 1.00 0.00 C ATOM 4 O MET A 1 107.385 1.516 14.139 1.00 0.00 O ATOM 5 CB MET A 1 110.477 2.266 14.678 1.00 0.00 C ATOM 6 CG MET A 1 111.941 1.858 14.688 1.00 0.00 C ATOM 7 SD MET A 1 112.914 2.788 15.887 1.00 0.00 S ATOM 8 CE MET A 1 111.898 2.617 17.353 1.00 0.00 C ATOM 0 H1 MET A 1 111.113 1.470 11.997 1.00 0.00 H new ATOM 0 H2 MET A 1 109.652 2.154 11.467 1.00 0.00 H new ATOM 0 H3 MET A 1 110.750 3.087 12.366 1.00 0.00 H new ATOM 0 HA MET A 1 109.683 0.611 13.534 1.00 0.00 H new ATOM 0 HB2 MET A 1 110.412 3.354 14.660 1.00 0.00 H new ATOM 0 HB3 MET A 1 110.010 1.934 15.605 1.00 0.00 H new ATOM 0 HG2 MET A 1 112.016 0.794 14.912 1.00 0.00 H new ATOM 0 HG3 MET A 1 112.362 2.004 13.693 1.00 0.00 H new ATOM 0 HE1 MET A 1 112.471 2.917 18.230 1.00 0.00 H new ATOM 0 HE2 MET A 1 111.017 3.252 17.261 1.00 0.00 H new ATOM 0 HE3 MET A 1 111.587 1.578 17.461 1.00 0.00 H new ATOM 20 N THR A 2 107.977 3.321 12.934 1.00 0.00 N ATOM 21 CA THR A 2 106.632 3.883 12.912 1.00 0.00 C ATOM 22 C THR A 2 105.697 3.027 12.064 1.00 0.00 C ATOM 23 O THR A 2 104.679 2.531 12.552 1.00 0.00 O ATOM 24 CB THR A 2 106.662 5.314 12.370 1.00 0.00 C ATOM 25 OG1 THR A 2 107.710 5.471 11.430 1.00 0.00 O ATOM 26 CG2 THR A 2 106.852 6.358 13.448 1.00 0.00 C ATOM 0 H THR A 2 108.675 3.879 12.443 1.00 0.00 H new ATOM 0 HA THR A 2 106.256 3.896 13.935 1.00 0.00 H new ATOM 0 HB THR A 2 105.688 5.468 11.906 1.00 0.00 H new ATOM 0 HG1 THR A 2 107.712 6.391 11.093 1.00 0.00 H new ATOM 0 HG21 THR A 2 106.864 7.350 12.996 1.00 0.00 H new ATOM 0 HG22 THR A 2 106.032 6.295 14.164 1.00 0.00 H new ATOM 0 HG23 THR A 2 107.797 6.182 13.962 1.00 0.00 H new ATOM 34 N VAL A 3 106.048 2.855 10.794 1.00 0.00 N ATOM 35 CA VAL A 3 105.241 2.058 9.880 1.00 0.00 C ATOM 36 C VAL A 3 106.088 0.999 9.181 1.00 0.00 C ATOM 37 O VAL A 3 107.253 1.235 8.861 1.00 0.00 O ATOM 38 CB VAL A 3 104.559 2.940 8.815 1.00 0.00 C ATOM 39 CG1 VAL A 3 103.599 2.115 7.971 1.00 0.00 C ATOM 40 CG2 VAL A 3 103.836 4.107 9.468 1.00 0.00 C ATOM 0 H VAL A 3 106.886 3.257 10.375 1.00 0.00 H new ATOM 0 HA VAL A 3 104.474 1.569 10.480 1.00 0.00 H new ATOM 0 HB VAL A 3 105.330 3.343 8.158 1.00 0.00 H new ATOM 0 HG11 VAL A 3 103.128 2.755 7.225 1.00 0.00 H new ATOM 0 HG12 VAL A 3 104.148 1.318 7.470 1.00 0.00 H new ATOM 0 HG13 VAL A 3 102.832 1.680 8.612 1.00 0.00 H new ATOM 0 HG21 VAL A 3 103.362 4.717 8.699 1.00 0.00 H new ATOM 0 HG22 VAL A 3 103.076 3.728 10.151 1.00 0.00 H new ATOM 0 HG23 VAL A 3 104.552 4.714 10.023 1.00 0.00 H new ATOM 50 N GLN A 4 105.494 -0.167 8.947 1.00 0.00 N ATOM 51 CA GLN A 4 106.194 -1.262 8.287 1.00 0.00 C ATOM 52 C GLN A 4 106.168 -1.089 6.771 1.00 0.00 C ATOM 53 O GLN A 4 105.150 -1.340 6.126 1.00 0.00 O ATOM 54 CB GLN A 4 105.564 -2.602 8.669 1.00 0.00 C ATOM 55 CG GLN A 4 105.338 -2.763 10.165 1.00 0.00 C ATOM 56 CD GLN A 4 103.899 -2.503 10.566 1.00 0.00 C ATOM 57 OE1 GLN A 4 103.610 -1.562 11.306 1.00 0.00 O ATOM 58 NE2 GLN A 4 102.988 -3.337 10.080 1.00 0.00 N ATOM 0 H GLN A 4 104.530 -0.377 9.205 1.00 0.00 H new ATOM 0 HA GLN A 4 107.232 -1.249 8.619 1.00 0.00 H new ATOM 0 HB2 GLN A 4 104.610 -2.706 8.152 1.00 0.00 H new ATOM 0 HB3 GLN A 4 106.206 -3.410 8.318 1.00 0.00 H new ATOM 0 HG2 GLN A 4 105.619 -3.773 10.465 1.00 0.00 H new ATOM 0 HG3 GLN A 4 105.992 -2.077 10.704 1.00 0.00 H new ATOM 0 HE21 GLN A 4 103.272 -4.104 9.470 1.00 0.00 H new ATOM 0 HE22 GLN A 4 102.004 -3.211 10.316 1.00 0.00 H new ATOM 67 N ASP A 5 107.294 -0.659 6.211 1.00 0.00 N ATOM 68 CA ASP A 5 107.399 -0.452 4.770 1.00 0.00 C ATOM 69 C ASP A 5 108.826 -0.697 4.288 1.00 0.00 C ATOM 70 O ASP A 5 109.691 -1.114 5.060 1.00 0.00 O ATOM 71 CB ASP A 5 106.960 0.967 4.406 1.00 0.00 C ATOM 72 CG ASP A 5 106.197 1.016 3.096 1.00 0.00 C ATOM 73 OD1 ASP A 5 106.845 0.972 2.030 1.00 0.00 O ATOM 74 OD2 ASP A 5 104.951 1.102 3.138 1.00 0.00 O ATOM 0 H ASP A 5 108.145 -0.447 6.731 1.00 0.00 H new ATOM 0 HA ASP A 5 106.741 -1.166 4.275 1.00 0.00 H new ATOM 0 HB2 ASP A 5 106.334 1.367 5.204 1.00 0.00 H new ATOM 0 HB3 ASP A 5 107.838 1.610 4.337 1.00 0.00 H new ATOM 79 N TYR A 6 109.065 -0.433 3.009 1.00 0.00 N ATOM 80 CA TYR A 6 110.387 -0.624 2.422 1.00 0.00 C ATOM 81 C TYR A 6 111.429 0.237 3.132 1.00 0.00 C ATOM 82 O TYR A 6 112.606 -0.118 3.185 1.00 0.00 O ATOM 83 CB TYR A 6 110.360 -0.284 0.931 1.00 0.00 C ATOM 84 CG TYR A 6 109.577 -1.274 0.098 1.00 0.00 C ATOM 85 CD1 TYR A 6 108.213 -1.113 -0.107 1.00 0.00 C ATOM 86 CD2 TYR A 6 110.204 -2.369 -0.483 1.00 0.00 C ATOM 87 CE1 TYR A 6 107.494 -2.017 -0.867 1.00 0.00 C ATOM 88 CE2 TYR A 6 109.492 -3.275 -1.247 1.00 0.00 C ATOM 89 CZ TYR A 6 108.138 -3.094 -1.435 1.00 0.00 C ATOM 90 OH TYR A 6 107.427 -3.996 -2.194 1.00 0.00 O ATOM 0 H TYR A 6 108.361 -0.086 2.358 1.00 0.00 H new ATOM 0 HA TYR A 6 110.663 -1.671 2.545 1.00 0.00 H new ATOM 0 HB2 TYR A 6 109.929 0.709 0.801 1.00 0.00 H new ATOM 0 HB3 TYR A 6 111.383 -0.238 0.559 1.00 0.00 H new ATOM 0 HD1 TYR A 6 107.706 -0.268 0.334 1.00 0.00 H new ATOM 0 HD2 TYR A 6 111.264 -2.515 -0.336 1.00 0.00 H new ATOM 0 HE1 TYR A 6 106.433 -1.879 -1.015 1.00 0.00 H new ATOM 0 HE2 TYR A 6 109.994 -4.120 -1.694 1.00 0.00 H new ATOM 0 HH TYR A 6 108.031 -4.695 -2.522 1.00 0.00 H new ATOM 100 N LEU A 7 110.987 1.367 3.675 1.00 0.00 N ATOM 101 CA LEU A 7 111.882 2.278 4.381 1.00 0.00 C ATOM 102 C LEU A 7 112.584 1.569 5.535 1.00 0.00 C ATOM 103 O LEU A 7 113.714 1.906 5.889 1.00 0.00 O ATOM 104 CB LEU A 7 111.104 3.485 4.905 1.00 0.00 C ATOM 105 CG LEU A 7 110.969 4.648 3.922 1.00 0.00 C ATOM 106 CD1 LEU A 7 112.321 5.303 3.682 1.00 0.00 C ATOM 107 CD2 LEU A 7 110.368 4.167 2.610 1.00 0.00 C ATOM 0 H LEU A 7 110.015 1.674 3.640 1.00 0.00 H new ATOM 0 HA LEU A 7 112.640 2.621 3.677 1.00 0.00 H new ATOM 0 HB2 LEU A 7 110.106 3.156 5.194 1.00 0.00 H new ATOM 0 HB3 LEU A 7 111.594 3.849 5.808 1.00 0.00 H new ATOM 0 HG LEU A 7 110.300 5.391 4.356 1.00 0.00 H new ATOM 0 HD11 LEU A 7 112.206 6.129 2.980 1.00 0.00 H new ATOM 0 HD12 LEU A 7 112.715 5.681 4.625 1.00 0.00 H new ATOM 0 HD13 LEU A 7 113.013 4.569 3.269 1.00 0.00 H new ATOM 0 HD21 LEU A 7 110.279 5.007 1.921 1.00 0.00 H new ATOM 0 HD22 LEU A 7 111.013 3.405 2.172 1.00 0.00 H new ATOM 0 HD23 LEU A 7 109.381 3.743 2.796 1.00 0.00 H new ATOM 119 N LEU A 8 111.907 0.585 6.119 1.00 0.00 N ATOM 120 CA LEU A 8 112.466 -0.171 7.234 1.00 0.00 C ATOM 121 C LEU A 8 113.659 -1.006 6.780 1.00 0.00 C ATOM 122 O LEU A 8 114.628 -1.174 7.520 1.00 0.00 O ATOM 123 CB LEU A 8 111.399 -1.076 7.850 1.00 0.00 C ATOM 124 CG LEU A 8 111.829 -1.813 9.120 1.00 0.00 C ATOM 125 CD1 LEU A 8 110.652 -1.974 10.068 1.00 0.00 C ATOM 126 CD2 LEU A 8 112.426 -3.168 8.774 1.00 0.00 C ATOM 0 H LEU A 8 110.971 0.293 5.839 1.00 0.00 H new ATOM 0 HA LEU A 8 112.808 0.539 7.987 1.00 0.00 H new ATOM 0 HB2 LEU A 8 110.520 -0.473 8.078 1.00 0.00 H new ATOM 0 HB3 LEU A 8 111.095 -1.812 7.106 1.00 0.00 H new ATOM 0 HG LEU A 8 112.593 -1.219 9.620 1.00 0.00 H new ATOM 0 HD11 LEU A 8 110.977 -2.500 10.965 1.00 0.00 H new ATOM 0 HD12 LEU A 8 110.269 -0.991 10.342 1.00 0.00 H new ATOM 0 HD13 LEU A 8 109.865 -2.546 9.577 1.00 0.00 H new ATOM 0 HD21 LEU A 8 112.726 -3.678 9.689 1.00 0.00 H new ATOM 0 HD22 LEU A 8 111.683 -3.770 8.250 1.00 0.00 H new ATOM 0 HD23 LEU A 8 113.297 -3.029 8.134 1.00 0.00 H new ATOM 138 N LYS A 9 113.580 -1.527 5.560 1.00 0.00 N ATOM 139 CA LYS A 9 114.654 -2.345 5.008 1.00 0.00 C ATOM 140 C LYS A 9 115.895 -1.501 4.735 1.00 0.00 C ATOM 141 O LYS A 9 116.992 -1.826 5.190 1.00 0.00 O ATOM 142 CB LYS A 9 114.193 -3.028 3.719 1.00 0.00 C ATOM 143 CG LYS A 9 115.077 -4.188 3.294 1.00 0.00 C ATOM 144 CD LYS A 9 114.259 -5.335 2.725 1.00 0.00 C ATOM 145 CE LYS A 9 113.725 -6.237 3.825 1.00 0.00 C ATOM 146 NZ LYS A 9 112.517 -5.663 4.478 1.00 0.00 N ATOM 0 H LYS A 9 112.784 -1.398 4.935 1.00 0.00 H new ATOM 0 HA LYS A 9 114.910 -3.108 5.743 1.00 0.00 H new ATOM 0 HB2 LYS A 9 113.174 -3.390 3.854 1.00 0.00 H new ATOM 0 HB3 LYS A 9 114.166 -2.290 2.917 1.00 0.00 H new ATOM 0 HG2 LYS A 9 115.793 -3.846 2.547 1.00 0.00 H new ATOM 0 HG3 LYS A 9 115.653 -4.540 4.150 1.00 0.00 H new ATOM 0 HD2 LYS A 9 113.427 -4.937 2.144 1.00 0.00 H new ATOM 0 HD3 LYS A 9 114.875 -5.919 2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 9 113.482 -7.214 3.407 1.00 0.00 H new ATOM 0 HE3 LYS A 9 114.501 -6.395 4.573 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 111.931 -6.432 4.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 112.808 -5.031 5.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 111.967 -5.125 3.779 1.00 0.00 H new ATOM 160 N PHE A 10 115.714 -0.416 3.988 1.00 0.00 N ATOM 161 CA PHE A 10 116.819 0.474 3.654 1.00 0.00 C ATOM 162 C PHE A 10 117.430 1.077 4.914 1.00 0.00 C ATOM 163 O PHE A 10 118.631 1.342 4.969 1.00 0.00 O ATOM 164 CB PHE A 10 116.338 1.589 2.722 1.00 0.00 C ATOM 165 CG PHE A 10 117.330 1.946 1.652 1.00 0.00 C ATOM 166 CD1 PHE A 10 118.403 2.775 1.935 1.00 0.00 C ATOM 167 CD2 PHE A 10 117.188 1.453 0.365 1.00 0.00 C ATOM 168 CE1 PHE A 10 119.317 3.107 0.952 1.00 0.00 C ATOM 169 CE2 PHE A 10 118.100 1.781 -0.621 1.00 0.00 C ATOM 170 CZ PHE A 10 119.165 2.608 -0.327 1.00 0.00 C ATOM 0 H PHE A 10 114.813 -0.133 3.603 1.00 0.00 H new ATOM 0 HA PHE A 10 117.585 -0.111 3.145 1.00 0.00 H new ATOM 0 HB2 PHE A 10 115.404 1.281 2.252 1.00 0.00 H new ATOM 0 HB3 PHE A 10 116.119 2.477 3.314 1.00 0.00 H new ATOM 0 HD1 PHE A 10 118.527 3.166 2.934 1.00 0.00 H new ATOM 0 HD2 PHE A 10 116.356 0.806 0.130 1.00 0.00 H new ATOM 0 HE1 PHE A 10 120.149 3.756 1.184 1.00 0.00 H new ATOM 0 HE2 PHE A 10 117.979 1.390 -1.621 1.00 0.00 H new ATOM 0 HZ PHE A 10 119.879 2.865 -1.096 1.00 0.00 H new ATOM 180 N ARG A 11 116.595 1.289 5.926 1.00 0.00 N ATOM 181 CA ARG A 11 117.050 1.859 7.189 1.00 0.00 C ATOM 182 C ARG A 11 117.891 0.851 7.965 1.00 0.00 C ATOM 183 O ARG A 11 118.819 1.224 8.683 1.00 0.00 O ATOM 184 CB ARG A 11 115.850 2.300 8.031 1.00 0.00 C ATOM 185 CG ARG A 11 116.230 2.868 9.390 1.00 0.00 C ATOM 186 CD ARG A 11 115.116 2.672 10.405 1.00 0.00 C ATOM 187 NE ARG A 11 115.617 2.681 11.777 1.00 0.00 N ATOM 188 CZ ARG A 11 116.222 1.644 12.353 1.00 0.00 C ATOM 189 NH1 ARG A 11 116.403 0.515 11.678 1.00 0.00 N ATOM 190 NH2 ARG A 11 116.647 1.737 13.604 1.00 0.00 N ATOM 0 H ARG A 11 115.598 1.074 5.896 1.00 0.00 H new ATOM 0 HA ARG A 11 117.670 2.728 6.969 1.00 0.00 H new ATOM 0 HB2 ARG A 11 115.286 3.051 7.478 1.00 0.00 H new ATOM 0 HB3 ARG A 11 115.187 1.447 8.176 1.00 0.00 H new ATOM 0 HG2 ARG A 11 117.139 2.384 9.747 1.00 0.00 H new ATOM 0 HG3 ARG A 11 116.452 3.931 9.292 1.00 0.00 H new ATOM 0 HD2 ARG A 11 114.374 3.461 10.285 1.00 0.00 H new ATOM 0 HD3 ARG A 11 114.610 1.726 10.210 1.00 0.00 H new ATOM 0 HE ARG A 11 115.496 3.532 12.326 1.00 0.00 H new ATOM 0 HH11 ARG A 11 116.078 0.439 10.714 1.00 0.00 H new ATOM 0 HH12 ARG A 11 116.867 -0.277 12.123 1.00 0.00 H new ATOM 0 HH21 ARG A 11 116.511 2.603 14.126 1.00 0.00 H new ATOM 0 HH22 ARG A 11 117.110 0.943 14.046 1.00 0.00 H new ATOM 204 N LYS A 12 117.559 -0.426 7.817 1.00 0.00 N ATOM 205 CA LYS A 12 118.283 -1.489 8.506 1.00 0.00 C ATOM 206 C LYS A 12 119.670 -1.703 7.898 1.00 0.00 C ATOM 207 O LYS A 12 120.523 -2.355 8.499 1.00 0.00 O ATOM 208 CB LYS A 12 117.482 -2.792 8.451 1.00 0.00 C ATOM 209 CG LYS A 12 117.655 -3.663 9.684 1.00 0.00 C ATOM 210 CD LYS A 12 117.131 -2.973 10.932 1.00 0.00 C ATOM 211 CE LYS A 12 116.420 -3.952 11.853 1.00 0.00 C ATOM 212 NZ LYS A 12 116.681 -3.653 13.288 1.00 0.00 N ATOM 0 H LYS A 12 116.794 -0.751 7.226 1.00 0.00 H new ATOM 0 HA LYS A 12 118.412 -1.187 9.545 1.00 0.00 H new ATOM 0 HB2 LYS A 12 116.425 -2.555 8.329 1.00 0.00 H new ATOM 0 HB3 LYS A 12 117.785 -3.358 7.570 1.00 0.00 H new ATOM 0 HG2 LYS A 12 117.129 -4.607 9.541 1.00 0.00 H new ATOM 0 HG3 LYS A 12 118.710 -3.903 9.816 1.00 0.00 H new ATOM 0 HD2 LYS A 12 117.959 -2.506 11.465 1.00 0.00 H new ATOM 0 HD3 LYS A 12 116.445 -2.176 10.647 1.00 0.00 H new ATOM 0 HE2 LYS A 12 115.347 -3.915 11.664 1.00 0.00 H new ATOM 0 HE3 LYS A 12 116.749 -4.967 11.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 116.179 -4.342 13.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 117.702 -3.713 13.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 116.344 -2.694 13.510 1.00 0.00 H new ATOM 226 N ILE A 13 119.889 -1.152 6.707 1.00 0.00 N ATOM 227 CA ILE A 13 121.174 -1.288 6.028 1.00 0.00 C ATOM 228 C ILE A 13 122.312 -0.763 6.900 1.00 0.00 C ATOM 229 O ILE A 13 122.151 0.220 7.623 1.00 0.00 O ATOM 230 CB ILE A 13 121.182 -0.536 4.681 1.00 0.00 C ATOM 231 CG1 ILE A 13 120.004 -0.985 3.814 1.00 0.00 C ATOM 232 CG2 ILE A 13 122.499 -0.763 3.951 1.00 0.00 C ATOM 233 CD1 ILE A 13 119.960 -0.313 2.458 1.00 0.00 C ATOM 0 H ILE A 13 119.195 -0.609 6.193 1.00 0.00 H new ATOM 0 HA ILE A 13 121.323 -2.351 5.840 1.00 0.00 H new ATOM 0 HB ILE A 13 121.079 0.531 4.879 1.00 0.00 H new ATOM 0 HG12 ILE A 13 120.057 -2.065 3.674 1.00 0.00 H new ATOM 0 HG13 ILE A 13 119.074 -0.778 4.343 1.00 0.00 H new ATOM 0 HG21 ILE A 13 122.487 -0.225 3.003 1.00 0.00 H new ATOM 0 HG22 ILE A 13 123.323 -0.398 4.565 1.00 0.00 H new ATOM 0 HG23 ILE A 13 122.631 -1.828 3.762 1.00 0.00 H new ATOM 0 HD11 ILE A 13 119.099 -0.679 1.898 1.00 0.00 H new ATOM 0 HD12 ILE A 13 119.875 0.766 2.589 1.00 0.00 H new ATOM 0 HD13 ILE A 13 120.874 -0.541 1.909 1.00 0.00 H new ATOM 245 N SER A 14 123.460 -1.428 6.827 1.00 0.00 N ATOM 246 CA SER A 14 124.625 -1.030 7.609 1.00 0.00 C ATOM 247 C SER A 14 125.660 -0.332 6.731 1.00 0.00 C ATOM 248 O SER A 14 126.097 0.778 7.034 1.00 0.00 O ATOM 249 CB SER A 14 125.253 -2.250 8.284 1.00 0.00 C ATOM 250 OG SER A 14 124.663 -2.493 9.549 1.00 0.00 O ATOM 0 H SER A 14 123.609 -2.245 6.234 1.00 0.00 H new ATOM 0 HA SER A 14 124.293 -0.329 8.375 1.00 0.00 H new ATOM 0 HB2 SER A 14 125.129 -3.126 7.647 1.00 0.00 H new ATOM 0 HB3 SER A 14 126.325 -2.092 8.403 1.00 0.00 H new ATOM 0 HG SER A 14 125.081 -3.279 9.959 1.00 0.00 H new ATOM 256 N SER A 15 126.048 -0.990 5.644 1.00 0.00 N ATOM 257 CA SER A 15 127.032 -0.431 4.724 1.00 0.00 C ATOM 258 C SER A 15 126.367 0.500 3.716 1.00 0.00 C ATOM 259 O SER A 15 125.304 0.194 3.178 1.00 0.00 O ATOM 260 CB SER A 15 127.768 -1.553 3.990 1.00 0.00 C ATOM 261 OG SER A 15 128.506 -1.046 2.893 1.00 0.00 O ATOM 0 H SER A 15 125.697 -1.910 5.379 1.00 0.00 H new ATOM 0 HA SER A 15 127.750 0.147 5.306 1.00 0.00 H new ATOM 0 HB2 SER A 15 128.440 -2.063 4.680 1.00 0.00 H new ATOM 0 HB3 SER A 15 127.050 -2.294 3.638 1.00 0.00 H new ATOM 0 HG SER A 15 128.969 -1.783 2.442 1.00 0.00 H new ATOM 267 N LEU A 16 127.004 1.640 3.464 1.00 0.00 N ATOM 268 CA LEU A 16 126.477 2.619 2.521 1.00 0.00 C ATOM 269 C LEU A 16 126.535 2.089 1.091 1.00 0.00 C ATOM 270 O LEU A 16 125.761 2.510 0.231 1.00 0.00 O ATOM 271 CB LEU A 16 127.259 3.930 2.622 1.00 0.00 C ATOM 272 CG LEU A 16 126.605 5.129 1.931 1.00 0.00 C ATOM 273 CD1 LEU A 16 126.844 6.402 2.729 1.00 0.00 C ATOM 274 CD2 LEU A 16 127.134 5.278 0.513 1.00 0.00 C ATOM 0 H LEU A 16 127.886 1.908 3.900 1.00 0.00 H new ATOM 0 HA LEU A 16 125.434 2.804 2.778 1.00 0.00 H new ATOM 0 HB2 LEU A 16 127.401 4.170 3.676 1.00 0.00 H new ATOM 0 HB3 LEU A 16 128.250 3.779 2.193 1.00 0.00 H new ATOM 0 HG LEU A 16 125.530 4.954 1.881 1.00 0.00 H new ATOM 0 HD11 LEU A 16 126.372 7.243 2.222 1.00 0.00 H new ATOM 0 HD12 LEU A 16 126.416 6.292 3.726 1.00 0.00 H new ATOM 0 HD13 LEU A 16 127.916 6.584 2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 16 126.659 6.135 0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 16 128.213 5.430 0.541 1.00 0.00 H new ATOM 0 HD23 LEU A 16 126.910 4.376 -0.056 1.00 0.00 H new ATOM 286 N GLU A 17 127.457 1.163 0.841 1.00 0.00 N ATOM 287 CA GLU A 17 127.615 0.578 -0.487 1.00 0.00 C ATOM 288 C GLU A 17 126.307 -0.041 -0.970 1.00 0.00 C ATOM 289 O GLU A 17 126.004 -0.022 -2.164 1.00 0.00 O ATOM 290 CB GLU A 17 128.718 -0.481 -0.471 1.00 0.00 C ATOM 291 CG GLU A 17 129.168 -0.911 -1.858 1.00 0.00 C ATOM 292 CD GLU A 17 130.050 -2.144 -1.829 1.00 0.00 C ATOM 293 OE1 GLU A 17 129.666 -3.132 -1.168 1.00 0.00 O ATOM 294 OE2 GLU A 17 131.124 -2.120 -2.467 1.00 0.00 O ATOM 0 H GLU A 17 128.106 0.802 1.540 1.00 0.00 H new ATOM 0 HA GLU A 17 127.894 1.375 -1.176 1.00 0.00 H new ATOM 0 HB2 GLU A 17 129.577 -0.091 0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 17 128.363 -1.356 0.074 1.00 0.00 H new ATOM 0 HG2 GLU A 17 128.292 -1.110 -2.475 1.00 0.00 H new ATOM 0 HG3 GLU A 17 129.710 -0.092 -2.330 1.00 0.00 H new ATOM 301 N SER A 18 125.536 -0.588 -0.037 1.00 0.00 N ATOM 302 CA SER A 18 124.260 -1.211 -0.370 1.00 0.00 C ATOM 303 C SER A 18 123.304 -0.201 -0.998 1.00 0.00 C ATOM 304 O SER A 18 122.390 -0.571 -1.734 1.00 0.00 O ATOM 305 CB SER A 18 123.624 -1.820 0.882 1.00 0.00 C ATOM 306 OG SER A 18 122.462 -2.562 0.554 1.00 0.00 O ATOM 0 H SER A 18 125.772 -0.613 0.955 1.00 0.00 H new ATOM 0 HA SER A 18 124.451 -2.001 -1.096 1.00 0.00 H new ATOM 0 HB2 SER A 18 124.344 -2.468 1.381 1.00 0.00 H new ATOM 0 HB3 SER A 18 123.367 -1.028 1.585 1.00 0.00 H new ATOM 0 HG SER A 18 122.075 -2.942 1.370 1.00 0.00 H new ATOM 312 N LEU A 19 123.522 1.079 -0.703 1.00 0.00 N ATOM 313 CA LEU A 19 122.679 2.145 -1.239 1.00 0.00 C ATOM 314 C LEU A 19 122.613 2.077 -2.762 1.00 0.00 C ATOM 315 O LEU A 19 121.550 1.841 -3.337 1.00 0.00 O ATOM 316 CB LEU A 19 123.210 3.510 -0.801 1.00 0.00 C ATOM 317 CG LEU A 19 122.161 4.620 -0.725 1.00 0.00 C ATOM 318 CD1 LEU A 19 122.542 5.643 0.334 1.00 0.00 C ATOM 319 CD2 LEU A 19 121.997 5.290 -2.081 1.00 0.00 C ATOM 0 H LEU A 19 124.275 1.403 -0.096 1.00 0.00 H new ATOM 0 HA LEU A 19 121.672 2.009 -0.845 1.00 0.00 H new ATOM 0 HB2 LEU A 19 123.676 3.404 0.179 1.00 0.00 H new ATOM 0 HB3 LEU A 19 123.993 3.818 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 19 121.207 4.174 -0.443 1.00 0.00 H new ATOM 0 HD11 LEU A 19 121.784 6.425 0.374 1.00 0.00 H new ATOM 0 HD12 LEU A 19 122.609 5.153 1.305 1.00 0.00 H new ATOM 0 HD13 LEU A 19 123.506 6.085 0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 19 121.247 6.078 -2.009 1.00 0.00 H new ATOM 0 HD22 LEU A 19 122.948 5.722 -2.391 1.00 0.00 H new ATOM 0 HD23 LEU A 19 121.678 4.551 -2.816 1.00 0.00 H new ATOM 331 N GLU A 20 123.755 2.286 -3.410 1.00 0.00 N ATOM 332 CA GLU A 20 123.824 2.247 -4.866 1.00 0.00 C ATOM 333 C GLU A 20 123.411 0.879 -5.396 1.00 0.00 C ATOM 334 O GLU A 20 122.818 0.772 -6.469 1.00 0.00 O ATOM 335 CB GLU A 20 125.241 2.585 -5.338 1.00 0.00 C ATOM 336 CG GLU A 20 126.328 1.846 -4.575 1.00 0.00 C ATOM 337 CD GLU A 20 127.535 1.535 -5.436 1.00 0.00 C ATOM 338 OE1 GLU A 20 128.400 2.423 -5.592 1.00 0.00 O ATOM 339 OE2 GLU A 20 127.618 0.402 -5.957 1.00 0.00 O ATOM 0 H GLU A 20 124.644 2.484 -2.950 1.00 0.00 H new ATOM 0 HA GLU A 20 123.130 2.990 -5.258 1.00 0.00 H new ATOM 0 HB2 GLU A 20 125.328 2.348 -6.398 1.00 0.00 H new ATOM 0 HB3 GLU A 20 125.403 3.658 -5.236 1.00 0.00 H new ATOM 0 HG2 GLU A 20 126.640 2.447 -3.721 1.00 0.00 H new ATOM 0 HG3 GLU A 20 125.920 0.916 -4.178 1.00 0.00 H new ATOM 346 N LYS A 21 123.728 -0.165 -4.638 1.00 0.00 N ATOM 347 CA LYS A 21 123.390 -1.527 -5.031 1.00 0.00 C ATOM 348 C LYS A 21 121.877 -1.705 -5.119 1.00 0.00 C ATOM 349 O LYS A 21 121.357 -2.195 -6.122 1.00 0.00 O ATOM 350 CB LYS A 21 123.979 -2.529 -4.036 1.00 0.00 C ATOM 351 CG LYS A 21 125.317 -3.103 -4.473 1.00 0.00 C ATOM 352 CD LYS A 21 126.331 -2.006 -4.749 1.00 0.00 C ATOM 353 CE LYS A 21 127.670 -2.582 -5.183 1.00 0.00 C ATOM 354 NZ LYS A 21 127.822 -2.578 -6.664 1.00 0.00 N ATOM 0 H LYS A 21 124.219 -0.093 -3.747 1.00 0.00 H new ATOM 0 HA LYS A 21 123.818 -1.713 -6.016 1.00 0.00 H new ATOM 0 HB2 LYS A 21 124.101 -2.040 -3.069 1.00 0.00 H new ATOM 0 HB3 LYS A 21 123.271 -3.346 -3.893 1.00 0.00 H new ATOM 0 HG2 LYS A 21 125.700 -3.767 -3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 21 125.179 -3.707 -5.370 1.00 0.00 H new ATOM 0 HD2 LYS A 21 125.950 -1.343 -5.526 1.00 0.00 H new ATOM 0 HD3 LYS A 21 126.467 -1.401 -3.853 1.00 0.00 H new ATOM 0 HE2 LYS A 21 128.477 -2.003 -4.734 1.00 0.00 H new ATOM 0 HE3 LYS A 21 127.764 -3.602 -4.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 128.733 -3.009 -6.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 127.048 -3.123 -7.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 127.792 -1.599 -7.013 1.00 0.00 H new ATOM 368 N LEU A 22 121.177 -1.304 -4.063 1.00 0.00 N ATOM 369 CA LEU A 22 119.724 -1.420 -4.021 1.00 0.00 C ATOM 370 C LEU A 22 119.081 -0.565 -5.108 1.00 0.00 C ATOM 371 O LEU A 22 118.029 -0.913 -5.644 1.00 0.00 O ATOM 372 CB LEU A 22 119.197 -0.999 -2.648 1.00 0.00 C ATOM 373 CG LEU A 22 117.860 -1.625 -2.248 1.00 0.00 C ATOM 374 CD1 LEU A 22 117.785 -1.803 -0.739 1.00 0.00 C ATOM 375 CD2 LEU A 22 116.703 -0.769 -2.746 1.00 0.00 C ATOM 0 H LEU A 22 121.592 -0.896 -3.225 1.00 0.00 H new ATOM 0 HA LEU A 22 119.462 -2.463 -4.199 1.00 0.00 H new ATOM 0 HB2 LEU A 22 119.942 -1.257 -1.895 1.00 0.00 H new ATOM 0 HB3 LEU A 22 119.092 0.086 -2.633 1.00 0.00 H new ATOM 0 HG LEU A 22 117.785 -2.608 -2.712 1.00 0.00 H new ATOM 0 HD11 LEU A 22 116.827 -2.250 -0.472 1.00 0.00 H new ATOM 0 HD12 LEU A 22 118.594 -2.455 -0.409 1.00 0.00 H new ATOM 0 HD13 LEU A 22 117.880 -0.832 -0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 22 115.759 -1.228 -2.453 1.00 0.00 H new ATOM 0 HD22 LEU A 22 116.773 0.227 -2.309 1.00 0.00 H new ATOM 0 HD23 LEU A 22 116.748 -0.693 -3.832 1.00 0.00 H new ATOM 387 N TYR A 23 119.719 0.554 -5.430 1.00 0.00 N ATOM 388 CA TYR A 23 119.210 1.459 -6.452 1.00 0.00 C ATOM 389 C TYR A 23 119.160 0.771 -7.813 1.00 0.00 C ATOM 390 O TYR A 23 118.141 0.812 -8.503 1.00 0.00 O ATOM 391 CB TYR A 23 120.083 2.713 -6.535 1.00 0.00 C ATOM 392 CG TYR A 23 119.308 3.971 -6.857 1.00 0.00 C ATOM 393 CD1 TYR A 23 118.916 4.253 -8.159 1.00 0.00 C ATOM 394 CD2 TYR A 23 118.970 4.876 -5.859 1.00 0.00 C ATOM 395 CE1 TYR A 23 118.208 5.403 -8.458 1.00 0.00 C ATOM 396 CE2 TYR A 23 118.262 6.028 -6.149 1.00 0.00 C ATOM 397 CZ TYR A 23 117.884 6.285 -7.450 1.00 0.00 C ATOM 398 OH TYR A 23 117.180 7.430 -7.743 1.00 0.00 O ATOM 0 H TYR A 23 120.592 0.856 -4.997 1.00 0.00 H new ATOM 0 HA TYR A 23 118.197 1.748 -6.172 1.00 0.00 H new ATOM 0 HB2 TYR A 23 120.601 2.848 -5.585 1.00 0.00 H new ATOM 0 HB3 TYR A 23 120.848 2.563 -7.297 1.00 0.00 H new ATOM 0 HD1 TYR A 23 119.168 3.563 -8.951 1.00 0.00 H new ATOM 0 HD2 TYR A 23 119.265 4.677 -4.839 1.00 0.00 H new ATOM 0 HE1 TYR A 23 117.911 5.609 -9.476 1.00 0.00 H new ATOM 0 HE2 TYR A 23 118.007 6.722 -5.362 1.00 0.00 H new ATOM 0 HH TYR A 23 117.032 7.943 -6.921 1.00 0.00 H new ATOM 408 N ASP A 24 120.265 0.138 -8.191 1.00 0.00 N ATOM 409 CA ASP A 24 120.347 -0.558 -9.469 1.00 0.00 C ATOM 410 C ASP A 24 119.633 -1.904 -9.409 1.00 0.00 C ATOM 411 O ASP A 24 118.961 -2.305 -10.359 1.00 0.00 O ATOM 412 CB ASP A 24 121.810 -0.763 -9.869 1.00 0.00 C ATOM 413 CG ASP A 24 122.353 0.392 -10.687 1.00 0.00 C ATOM 414 OD1 ASP A 24 121.815 1.512 -10.564 1.00 0.00 O ATOM 415 OD2 ASP A 24 123.316 0.176 -11.453 1.00 0.00 O ATOM 0 H ASP A 24 121.116 0.093 -7.631 1.00 0.00 H new ATOM 0 HA ASP A 24 119.853 0.060 -10.219 1.00 0.00 H new ATOM 0 HB2 ASP A 24 122.416 -0.885 -8.971 1.00 0.00 H new ATOM 0 HB3 ASP A 24 121.901 -1.685 -10.443 1.00 0.00 H new ATOM 420 N HIS A 25 119.781 -2.598 -8.285 1.00 0.00 N ATOM 421 CA HIS A 25 119.150 -3.901 -8.102 1.00 0.00 C ATOM 422 C HIS A 25 117.631 -3.790 -8.199 1.00 0.00 C ATOM 423 O HIS A 25 116.996 -4.498 -8.979 1.00 0.00 O ATOM 424 CB HIS A 25 119.545 -4.500 -6.752 1.00 0.00 C ATOM 425 CG HIS A 25 119.428 -5.992 -6.702 1.00 0.00 C ATOM 426 ND1 HIS A 25 119.879 -6.817 -7.711 1.00 0.00 N ATOM 427 CD2 HIS A 25 118.906 -6.808 -5.755 1.00 0.00 C ATOM 428 CE1 HIS A 25 119.638 -8.076 -7.387 1.00 0.00 C ATOM 429 NE2 HIS A 25 119.049 -8.098 -6.206 1.00 0.00 N ATOM 0 H HIS A 25 120.332 -2.280 -7.487 1.00 0.00 H new ATOM 0 HA HIS A 25 119.499 -4.559 -8.898 1.00 0.00 H new ATOM 0 HB2 HIS A 25 120.573 -4.216 -6.525 1.00 0.00 H new ATOM 0 HB3 HIS A 25 118.916 -4.068 -5.974 1.00 0.00 H new ATOM 0 HD2 HIS A 25 118.461 -6.502 -4.820 1.00 0.00 H new ATOM 0 HE1 HIS A 25 119.882 -8.940 -7.987 1.00 0.00 H new ATOM 0 HE2 HIS A 25 118.749 -8.937 -5.709 1.00 0.00 H new ATOM 438 N LEU A 26 117.056 -2.899 -7.398 1.00 0.00 N ATOM 439 CA LEU A 26 115.611 -2.696 -7.392 1.00 0.00 C ATOM 440 C LEU A 26 115.114 -2.286 -8.774 1.00 0.00 C ATOM 441 O LEU A 26 113.987 -2.602 -9.159 1.00 0.00 O ATOM 442 CB LEU A 26 115.228 -1.631 -6.362 1.00 0.00 C ATOM 443 CG LEU A 26 113.814 -1.760 -5.794 1.00 0.00 C ATOM 444 CD1 LEU A 26 113.609 -3.134 -5.176 1.00 0.00 C ATOM 445 CD2 LEU A 26 113.552 -0.667 -4.767 1.00 0.00 C ATOM 0 H LEU A 26 117.568 -2.306 -6.745 1.00 0.00 H new ATOM 0 HA LEU A 26 115.138 -3.640 -7.121 1.00 0.00 H new ATOM 0 HB2 LEU A 26 115.940 -1.672 -5.537 1.00 0.00 H new ATOM 0 HB3 LEU A 26 115.330 -0.648 -6.823 1.00 0.00 H new ATOM 0 HG LEU A 26 113.102 -1.643 -6.611 1.00 0.00 H new ATOM 0 HD11 LEU A 26 112.597 -3.206 -4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 26 113.755 -3.901 -5.937 1.00 0.00 H new ATOM 0 HD13 LEU A 26 114.328 -3.281 -4.370 1.00 0.00 H new ATOM 0 HD21 LEU A 26 112.541 -0.773 -4.373 1.00 0.00 H new ATOM 0 HD22 LEU A 26 114.271 -0.754 -3.952 1.00 0.00 H new ATOM 0 HD23 LEU A 26 113.656 0.309 -5.240 1.00 0.00 H new ATOM 457 N ASN A 27 115.960 -1.580 -9.517 1.00 0.00 N ATOM 458 CA ASN A 27 115.606 -1.127 -10.857 1.00 0.00 C ATOM 459 C ASN A 27 115.659 -2.282 -11.854 1.00 0.00 C ATOM 460 O ASN A 27 114.912 -2.308 -12.831 1.00 0.00 O ATOM 461 CB ASN A 27 116.546 -0.008 -11.306 1.00 0.00 C ATOM 462 CG ASN A 27 116.060 0.687 -12.562 1.00 0.00 C ATOM 463 OD1 ASN A 27 114.861 0.738 -12.834 1.00 0.00 O ATOM 464 ND2 ASN A 27 116.994 1.226 -13.339 1.00 0.00 N ATOM 0 H ASN A 27 116.895 -1.309 -9.214 1.00 0.00 H new ATOM 0 HA ASN A 27 114.586 -0.744 -10.825 1.00 0.00 H new ATOM 0 HB2 ASN A 27 116.644 0.724 -10.504 1.00 0.00 H new ATOM 0 HB3 ASN A 27 117.539 -0.421 -11.484 1.00 0.00 H new ATOM 0 HD21 ASN A 27 116.728 1.705 -14.199 1.00 0.00 H new ATOM 0 HD22 ASN A 27 117.977 1.160 -13.075 1.00 0.00 H new ATOM 471 N TYR A 28 116.549 -3.235 -11.598 1.00 0.00 N ATOM 472 CA TYR A 28 116.701 -4.393 -12.471 1.00 0.00 C ATOM 473 C TYR A 28 115.939 -5.595 -11.920 1.00 0.00 C ATOM 474 O TYR A 28 116.378 -6.737 -12.059 1.00 0.00 O ATOM 475 CB TYR A 28 118.182 -4.744 -12.635 1.00 0.00 C ATOM 476 CG TYR A 28 118.845 -4.045 -13.800 1.00 0.00 C ATOM 477 CD1 TYR A 28 119.352 -2.759 -13.667 1.00 0.00 C ATOM 478 CD2 TYR A 28 118.966 -4.674 -15.034 1.00 0.00 C ATOM 479 CE1 TYR A 28 119.959 -2.118 -14.730 1.00 0.00 C ATOM 480 CE2 TYR A 28 119.572 -4.040 -16.101 1.00 0.00 C ATOM 481 CZ TYR A 28 120.067 -2.761 -15.944 1.00 0.00 C ATOM 482 OH TYR A 28 120.672 -2.128 -17.005 1.00 0.00 O ATOM 0 H TYR A 28 117.176 -3.228 -10.793 1.00 0.00 H new ATOM 0 HA TYR A 28 116.285 -4.138 -13.446 1.00 0.00 H new ATOM 0 HB2 TYR A 28 118.712 -4.485 -11.718 1.00 0.00 H new ATOM 0 HB3 TYR A 28 118.279 -5.822 -12.766 1.00 0.00 H new ATOM 0 HD1 TYR A 28 119.271 -2.252 -12.717 1.00 0.00 H new ATOM 0 HD2 TYR A 28 118.580 -5.675 -15.160 1.00 0.00 H new ATOM 0 HE1 TYR A 28 120.347 -1.117 -14.610 1.00 0.00 H new ATOM 0 HE2 TYR A 28 119.658 -4.542 -17.053 1.00 0.00 H new ATOM 0 HH TYR A 28 120.666 -2.720 -17.786 1.00 0.00 H new ATOM 492 N THR A 29 114.798 -5.330 -11.295 1.00 0.00 N ATOM 493 CA THR A 29 113.975 -6.390 -10.724 1.00 0.00 C ATOM 494 C THR A 29 112.494 -6.129 -10.982 1.00 0.00 C ATOM 495 O THR A 29 111.825 -6.912 -11.657 1.00 0.00 O ATOM 496 CB THR A 29 114.228 -6.504 -9.219 1.00 0.00 C ATOM 497 OG1 THR A 29 114.559 -5.242 -8.669 1.00 0.00 O ATOM 498 CG2 THR A 29 115.345 -7.463 -8.872 1.00 0.00 C ATOM 0 H THR A 29 114.421 -4.390 -11.171 1.00 0.00 H new ATOM 0 HA THR A 29 114.250 -7.328 -11.206 1.00 0.00 H new ATOM 0 HB THR A 29 113.298 -6.886 -8.798 1.00 0.00 H new ATOM 0 HG1 THR A 29 115.524 -5.201 -8.502 1.00 0.00 H new ATOM 0 HG21 THR A 29 115.472 -7.497 -7.790 1.00 0.00 H new ATOM 0 HG22 THR A 29 115.097 -8.459 -9.240 1.00 0.00 H new ATOM 0 HG23 THR A 29 116.272 -7.125 -9.336 1.00 0.00 H new ATOM 506 N LEU A 30 111.991 -5.024 -10.443 1.00 0.00 N ATOM 507 CA LEU A 30 110.589 -4.660 -10.615 1.00 0.00 C ATOM 508 C LEU A 30 110.432 -3.578 -11.680 1.00 0.00 C ATOM 509 O LEU A 30 109.382 -3.467 -12.312 1.00 0.00 O ATOM 510 CB LEU A 30 110.001 -4.174 -9.289 1.00 0.00 C ATOM 511 CG LEU A 30 109.751 -5.271 -8.251 1.00 0.00 C ATOM 512 CD1 LEU A 30 109.840 -4.704 -6.844 1.00 0.00 C ATOM 513 CD2 LEU A 30 108.396 -5.923 -8.482 1.00 0.00 C ATOM 0 H LEU A 30 112.533 -4.365 -9.884 1.00 0.00 H new ATOM 0 HA LEU A 30 110.048 -5.548 -10.943 1.00 0.00 H new ATOM 0 HB2 LEU A 30 110.677 -3.435 -8.859 1.00 0.00 H new ATOM 0 HB3 LEU A 30 109.059 -3.665 -9.492 1.00 0.00 H new ATOM 0 HG LEU A 30 110.522 -6.033 -8.362 1.00 0.00 H new ATOM 0 HD11 LEU A 30 109.660 -5.498 -6.120 1.00 0.00 H new ATOM 0 HD12 LEU A 30 110.833 -4.285 -6.683 1.00 0.00 H new ATOM 0 HD13 LEU A 30 109.091 -3.922 -6.719 1.00 0.00 H new ATOM 0 HD21 LEU A 30 108.234 -6.701 -7.735 1.00 0.00 H new ATOM 0 HD22 LEU A 30 107.611 -5.171 -8.398 1.00 0.00 H new ATOM 0 HD23 LEU A 30 108.370 -6.365 -9.478 1.00 0.00 H new ATOM 525 N THR A 31 111.482 -2.780 -11.870 1.00 0.00 N ATOM 526 CA THR A 31 111.469 -1.702 -12.858 1.00 0.00 C ATOM 527 C THR A 31 110.173 -0.897 -12.785 1.00 0.00 C ATOM 528 O THR A 31 109.632 -0.479 -13.809 1.00 0.00 O ATOM 529 CB THR A 31 111.661 -2.267 -14.268 1.00 0.00 C ATOM 530 OG1 THR A 31 111.848 -1.221 -15.204 1.00 0.00 O ATOM 531 CG2 THR A 31 110.497 -3.107 -14.747 1.00 0.00 C ATOM 0 H THR A 31 112.356 -2.860 -11.350 1.00 0.00 H new ATOM 0 HA THR A 31 112.297 -1.031 -12.629 1.00 0.00 H new ATOM 0 HB THR A 31 112.542 -2.905 -14.203 1.00 0.00 H new ATOM 0 HG1 THR A 31 111.071 -0.623 -15.186 1.00 0.00 H new ATOM 0 HG21 THR A 31 110.703 -3.474 -15.753 1.00 0.00 H new ATOM 0 HG22 THR A 31 110.357 -3.953 -14.074 1.00 0.00 H new ATOM 0 HG23 THR A 31 109.592 -2.500 -14.760 1.00 0.00 H new ATOM 539 N ASP A 32 109.682 -0.685 -11.568 1.00 0.00 N ATOM 540 CA ASP A 32 108.451 0.070 -11.360 1.00 0.00 C ATOM 541 C ASP A 32 108.748 1.430 -10.738 1.00 0.00 C ATOM 542 O ASP A 32 109.787 1.623 -10.110 1.00 0.00 O ATOM 543 CB ASP A 32 107.491 -0.716 -10.466 1.00 0.00 C ATOM 544 CG ASP A 32 106.587 -1.639 -11.259 1.00 0.00 C ATOM 545 OD1 ASP A 32 106.227 -1.280 -12.400 1.00 0.00 O ATOM 546 OD2 ASP A 32 106.240 -2.720 -10.738 1.00 0.00 O ATOM 0 H ASP A 32 110.118 -1.025 -10.711 1.00 0.00 H new ATOM 0 HA ASP A 32 107.982 0.229 -12.331 1.00 0.00 H new ATOM 0 HB2 ASP A 32 108.065 -1.302 -9.749 1.00 0.00 H new ATOM 0 HB3 ASP A 32 106.880 -0.019 -9.892 1.00 0.00 H new ATOM 551 N ASP A 33 107.826 2.371 -10.918 1.00 0.00 N ATOM 552 CA ASP A 33 107.989 3.715 -10.375 1.00 0.00 C ATOM 553 C ASP A 33 108.151 3.679 -8.858 1.00 0.00 C ATOM 554 O ASP A 33 108.729 4.590 -8.264 1.00 0.00 O ATOM 555 CB ASP A 33 106.790 4.587 -10.750 1.00 0.00 C ATOM 556 CG ASP A 33 106.995 5.316 -12.064 1.00 0.00 C ATOM 557 OD1 ASP A 33 107.632 4.739 -12.970 1.00 0.00 O ATOM 558 OD2 ASP A 33 106.519 6.463 -12.186 1.00 0.00 O ATOM 0 H ASP A 33 106.959 2.227 -11.435 1.00 0.00 H new ATOM 0 HA ASP A 33 108.893 4.144 -10.806 1.00 0.00 H new ATOM 0 HB2 ASP A 33 105.898 3.964 -10.818 1.00 0.00 H new ATOM 0 HB3 ASP A 33 106.611 5.314 -9.958 1.00 0.00 H new ATOM 563 N GLN A 34 107.635 2.624 -8.233 1.00 0.00 N ATOM 564 CA GLN A 34 107.721 2.475 -6.784 1.00 0.00 C ATOM 565 C GLN A 34 109.172 2.505 -6.313 1.00 0.00 C ATOM 566 O GLN A 34 109.502 3.174 -5.335 1.00 0.00 O ATOM 567 CB GLN A 34 107.059 1.167 -6.346 1.00 0.00 C ATOM 568 CG GLN A 34 107.606 -0.061 -7.058 1.00 0.00 C ATOM 569 CD GLN A 34 106.571 -1.159 -7.204 1.00 0.00 C ATOM 570 OE1 GLN A 34 105.963 -1.320 -8.263 1.00 0.00 O ATOM 571 NE2 GLN A 34 106.363 -1.923 -6.137 1.00 0.00 N ATOM 0 H GLN A 34 107.153 1.860 -8.707 1.00 0.00 H new ATOM 0 HA GLN A 34 107.195 3.314 -6.328 1.00 0.00 H new ATOM 0 HB2 GLN A 34 107.194 1.044 -5.271 1.00 0.00 H new ATOM 0 HB3 GLN A 34 105.986 1.234 -6.527 1.00 0.00 H new ATOM 0 HG2 GLN A 34 107.967 0.227 -8.045 1.00 0.00 H new ATOM 0 HG3 GLN A 34 108.463 -0.446 -6.505 1.00 0.00 H new ATOM 0 HE21 GLN A 34 106.889 -1.755 -5.279 1.00 0.00 H new ATOM 0 HE22 GLN A 34 105.678 -2.677 -6.176 1.00 0.00 H new ATOM 580 N GLU A 35 110.033 1.774 -7.014 1.00 0.00 N ATOM 581 CA GLU A 35 111.449 1.719 -6.664 1.00 0.00 C ATOM 582 C GLU A 35 112.091 3.101 -6.758 1.00 0.00 C ATOM 583 O GLU A 35 113.031 3.410 -6.026 1.00 0.00 O ATOM 584 CB GLU A 35 112.186 0.733 -7.576 1.00 0.00 C ATOM 585 CG GLU A 35 112.264 1.181 -9.027 1.00 0.00 C ATOM 586 CD GLU A 35 113.691 1.380 -9.501 1.00 0.00 C ATOM 587 OE1 GLU A 35 114.581 0.643 -9.026 1.00 0.00 O ATOM 588 OE2 GLU A 35 113.917 2.271 -10.347 1.00 0.00 O ATOM 0 H GLU A 35 109.776 1.213 -7.826 1.00 0.00 H new ATOM 0 HA GLU A 35 111.528 1.375 -5.633 1.00 0.00 H new ATOM 0 HB2 GLU A 35 113.197 0.587 -7.196 1.00 0.00 H new ATOM 0 HB3 GLU A 35 111.685 -0.234 -7.530 1.00 0.00 H new ATOM 0 HG2 GLU A 35 111.775 0.439 -9.659 1.00 0.00 H new ATOM 0 HG3 GLU A 35 111.712 2.114 -9.145 1.00 0.00 H new ATOM 595 N LEU A 36 111.579 3.926 -7.665 1.00 0.00 N ATOM 596 CA LEU A 36 112.103 5.274 -7.854 1.00 0.00 C ATOM 597 C LEU A 36 111.797 6.155 -6.646 1.00 0.00 C ATOM 598 O LEU A 36 112.661 6.885 -6.163 1.00 0.00 O ATOM 599 CB LEU A 36 111.517 5.898 -9.124 1.00 0.00 C ATOM 600 CG LEU A 36 112.533 6.197 -10.227 1.00 0.00 C ATOM 601 CD1 LEU A 36 111.884 6.071 -11.598 1.00 0.00 C ATOM 602 CD2 LEU A 36 113.126 7.585 -10.041 1.00 0.00 C ATOM 0 H LEU A 36 110.802 3.685 -8.281 1.00 0.00 H new ATOM 0 HA LEU A 36 113.186 5.204 -7.960 1.00 0.00 H new ATOM 0 HB2 LEU A 36 110.757 5.226 -9.523 1.00 0.00 H new ATOM 0 HB3 LEU A 36 111.012 6.826 -8.855 1.00 0.00 H new ATOM 0 HG LEU A 36 113.340 5.467 -10.161 1.00 0.00 H new ATOM 0 HD11 LEU A 36 112.622 6.287 -12.371 1.00 0.00 H new ATOM 0 HD12 LEU A 36 111.507 5.057 -11.730 1.00 0.00 H new ATOM 0 HD13 LEU A 36 111.058 6.778 -11.676 1.00 0.00 H new ATOM 0 HD21 LEU A 36 113.847 7.782 -10.834 1.00 0.00 H new ATOM 0 HD22 LEU A 36 112.330 8.329 -10.081 1.00 0.00 H new ATOM 0 HD23 LEU A 36 113.626 7.640 -9.074 1.00 0.00 H new ATOM 614 N ILE A 37 110.559 6.081 -6.165 1.00 0.00 N ATOM 615 CA ILE A 37 110.140 6.872 -5.015 1.00 0.00 C ATOM 616 C ILE A 37 110.701 6.299 -3.717 1.00 0.00 C ATOM 617 O ILE A 37 111.008 7.039 -2.782 1.00 0.00 O ATOM 618 CB ILE A 37 108.602 6.942 -4.915 1.00 0.00 C ATOM 619 CG1 ILE A 37 108.181 7.856 -3.761 1.00 0.00 C ATOM 620 CG2 ILE A 37 108.014 5.549 -4.737 1.00 0.00 C ATOM 621 CD1 ILE A 37 106.681 8.002 -3.624 1.00 0.00 C ATOM 0 H ILE A 37 109.831 5.482 -6.554 1.00 0.00 H new ATOM 0 HA ILE A 37 110.534 7.878 -5.161 1.00 0.00 H new ATOM 0 HB ILE A 37 108.215 7.361 -5.844 1.00 0.00 H new ATOM 0 HG12 ILE A 37 108.586 7.462 -2.829 1.00 0.00 H new ATOM 0 HG13 ILE A 37 108.622 8.842 -3.909 1.00 0.00 H new ATOM 0 HG21 ILE A 37 106.928 5.618 -4.668 1.00 0.00 H new ATOM 0 HG22 ILE A 37 108.285 4.928 -5.591 1.00 0.00 H new ATOM 0 HG23 ILE A 37 108.407 5.102 -3.824 1.00 0.00 H new ATOM 0 HD11 ILE A 37 106.455 8.663 -2.787 1.00 0.00 H new ATOM 0 HD12 ILE A 37 106.271 8.425 -4.541 1.00 0.00 H new ATOM 0 HD13 ILE A 37 106.235 7.024 -3.445 1.00 0.00 H new ATOM 633 N ASN A 38 110.834 4.977 -3.665 1.00 0.00 N ATOM 634 CA ASN A 38 111.360 4.308 -2.482 1.00 0.00 C ATOM 635 C ASN A 38 112.852 4.572 -2.321 1.00 0.00 C ATOM 636 O ASN A 38 113.308 4.992 -1.256 1.00 0.00 O ATOM 637 CB ASN A 38 111.104 2.802 -2.566 1.00 0.00 C ATOM 638 CG ASN A 38 109.789 2.402 -1.927 1.00 0.00 C ATOM 639 OD1 ASN A 38 109.242 3.129 -1.096 1.00 0.00 O ATOM 640 ND2 ASN A 38 109.275 1.239 -2.309 1.00 0.00 N ATOM 0 H ASN A 38 110.584 4.349 -4.429 1.00 0.00 H new ATOM 0 HA ASN A 38 110.844 4.711 -1.611 1.00 0.00 H new ATOM 0 HB2 ASN A 38 111.105 2.494 -3.612 1.00 0.00 H new ATOM 0 HB3 ASN A 38 111.919 2.270 -2.076 1.00 0.00 H new ATOM 0 HD21 ASN A 38 108.393 0.916 -1.911 1.00 0.00 H new ATOM 0 HD22 ASN A 38 109.762 0.669 -3.000 1.00 0.00 H new ATOM 647 N MET A 39 113.611 4.325 -3.384 1.00 0.00 N ATOM 648 CA MET A 39 115.053 4.536 -3.363 1.00 0.00 C ATOM 649 C MET A 39 115.390 5.987 -3.035 1.00 0.00 C ATOM 650 O MET A 39 116.244 6.262 -2.193 1.00 0.00 O ATOM 651 CB MET A 39 115.666 4.148 -4.710 1.00 0.00 C ATOM 652 CG MET A 39 115.996 2.669 -4.826 1.00 0.00 C ATOM 653 SD MET A 39 115.551 1.981 -6.433 1.00 0.00 S ATOM 654 CE MET A 39 116.151 3.263 -7.529 1.00 0.00 C ATOM 0 H MET A 39 113.250 3.978 -4.272 1.00 0.00 H new ATOM 0 HA MET A 39 115.475 3.902 -2.583 1.00 0.00 H new ATOM 0 HB2 MET A 39 114.974 4.421 -5.507 1.00 0.00 H new ATOM 0 HB3 MET A 39 116.576 4.728 -4.866 1.00 0.00 H new ATOM 0 HG2 MET A 39 117.063 2.525 -4.656 1.00 0.00 H new ATOM 0 HG3 MET A 39 115.472 2.121 -4.043 1.00 0.00 H new ATOM 0 HE1 MET A 39 115.305 3.769 -7.995 1.00 0.00 H new ATOM 0 HE2 MET A 39 116.736 3.984 -6.959 1.00 0.00 H new ATOM 0 HE3 MET A 39 116.777 2.817 -8.302 1.00 0.00 H new ATOM 664 N TYR A 40 114.714 6.912 -3.709 1.00 0.00 N ATOM 665 CA TYR A 40 114.943 8.337 -3.491 1.00 0.00 C ATOM 666 C TYR A 40 114.650 8.720 -2.044 1.00 0.00 C ATOM 667 O TYR A 40 115.478 9.341 -1.376 1.00 0.00 O ATOM 668 CB TYR A 40 114.073 9.166 -4.437 1.00 0.00 C ATOM 669 CG TYR A 40 114.721 10.457 -4.882 1.00 0.00 C ATOM 670 CD1 TYR A 40 116.043 10.483 -5.307 1.00 0.00 C ATOM 671 CD2 TYR A 40 114.009 11.651 -4.878 1.00 0.00 C ATOM 672 CE1 TYR A 40 116.639 11.662 -5.714 1.00 0.00 C ATOM 673 CE2 TYR A 40 114.598 12.833 -5.285 1.00 0.00 C ATOM 674 CZ TYR A 40 115.912 12.832 -5.702 1.00 0.00 C ATOM 675 OH TYR A 40 116.501 14.009 -6.107 1.00 0.00 O ATOM 0 H TYR A 40 114.004 6.701 -4.410 1.00 0.00 H new ATOM 0 HA TYR A 40 115.993 8.546 -3.698 1.00 0.00 H new ATOM 0 HB2 TYR A 40 113.835 8.567 -5.316 1.00 0.00 H new ATOM 0 HB3 TYR A 40 113.129 9.395 -3.942 1.00 0.00 H new ATOM 0 HD1 TYR A 40 116.615 9.567 -5.320 1.00 0.00 H new ATOM 0 HD2 TYR A 40 112.979 11.655 -4.552 1.00 0.00 H new ATOM 0 HE1 TYR A 40 117.669 11.666 -6.040 1.00 0.00 H new ATOM 0 HE2 TYR A 40 114.032 13.753 -5.276 1.00 0.00 H new ATOM 0 HH TYR A 40 115.852 14.740 -6.039 1.00 0.00 H new ATOM 685 N ARG A 41 113.466 8.351 -1.567 1.00 0.00 N ATOM 686 CA ARG A 41 113.063 8.659 -0.200 1.00 0.00 C ATOM 687 C ARG A 41 114.027 8.038 0.808 1.00 0.00 C ATOM 688 O ARG A 41 114.500 8.710 1.724 1.00 0.00 O ATOM 689 CB ARG A 41 111.642 8.155 0.060 1.00 0.00 C ATOM 690 CG ARG A 41 110.567 9.189 -0.236 1.00 0.00 C ATOM 691 CD ARG A 41 109.180 8.567 -0.228 1.00 0.00 C ATOM 692 NE ARG A 41 108.511 8.738 1.060 1.00 0.00 N ATOM 693 CZ ARG A 41 107.959 9.880 1.463 1.00 0.00 C ATOM 694 NH1 ARG A 41 107.993 10.953 0.683 1.00 0.00 N ATOM 695 NH2 ARG A 41 107.370 9.948 2.650 1.00 0.00 N ATOM 0 H ARG A 41 112.769 7.838 -2.107 1.00 0.00 H new ATOM 0 HA ARG A 41 113.087 9.742 -0.077 1.00 0.00 H new ATOM 0 HB2 ARG A 41 111.462 7.270 -0.551 1.00 0.00 H new ATOM 0 HB3 ARG A 41 111.560 7.845 1.102 1.00 0.00 H new ATOM 0 HG2 ARG A 41 110.614 9.987 0.505 1.00 0.00 H new ATOM 0 HG3 ARG A 41 110.757 9.645 -1.208 1.00 0.00 H new ATOM 0 HD2 ARG A 41 108.575 9.020 -1.014 1.00 0.00 H new ATOM 0 HD3 ARG A 41 109.258 7.504 -0.458 1.00 0.00 H new ATOM 0 HE ARG A 41 108.464 7.935 1.687 1.00 0.00 H new ATOM 0 HH11 ARG A 41 108.444 10.905 -0.231 1.00 0.00 H new ATOM 0 HH12 ARG A 41 107.568 11.826 0.997 1.00 0.00 H new ATOM 0 HH21 ARG A 41 107.341 9.126 3.253 1.00 0.00 H new ATOM 0 HH22 ARG A 41 106.947 10.823 2.960 1.00 0.00 H new ATOM 709 N ALA A 42 114.312 6.752 0.632 1.00 0.00 N ATOM 710 CA ALA A 42 115.220 6.042 1.526 1.00 0.00 C ATOM 711 C ALA A 42 116.638 6.592 1.423 1.00 0.00 C ATOM 712 O ALA A 42 117.314 6.786 2.433 1.00 0.00 O ATOM 713 CB ALA A 42 115.205 4.553 1.216 1.00 0.00 C ATOM 0 H ALA A 42 113.928 6.181 -0.121 1.00 0.00 H new ATOM 0 HA ALA A 42 114.875 6.194 2.549 1.00 0.00 H new ATOM 0 HB1 ALA A 42 115.887 4.034 1.890 1.00 0.00 H new ATOM 0 HB2 ALA A 42 114.196 4.164 1.350 1.00 0.00 H new ATOM 0 HB3 ALA A 42 115.522 4.393 0.185 1.00 0.00 H new ATOM 719 N ALA A 43 117.082 6.843 0.196 1.00 0.00 N ATOM 720 CA ALA A 43 118.421 7.371 -0.040 1.00 0.00 C ATOM 721 C ALA A 43 118.557 8.788 0.505 1.00 0.00 C ATOM 722 O ALA A 43 119.525 9.107 1.197 1.00 0.00 O ATOM 723 CB ALA A 43 118.745 7.341 -1.525 1.00 0.00 C ATOM 0 H ALA A 43 116.534 6.689 -0.651 1.00 0.00 H new ATOM 0 HA ALA A 43 119.133 6.737 0.489 1.00 0.00 H new ATOM 0 HB1 ALA A 43 119.747 7.738 -1.687 1.00 0.00 H new ATOM 0 HB2 ALA A 43 118.699 6.314 -1.887 1.00 0.00 H new ATOM 0 HB3 ALA A 43 118.022 7.950 -2.068 1.00 0.00 H new ATOM 729 N ASP A 44 117.583 9.635 0.190 1.00 0.00 N ATOM 730 CA ASP A 44 117.595 11.020 0.648 1.00 0.00 C ATOM 731 C ASP A 44 117.613 11.091 2.172 1.00 0.00 C ATOM 732 O ASP A 44 118.447 11.778 2.761 1.00 0.00 O ATOM 733 CB ASP A 44 116.377 11.769 0.106 1.00 0.00 C ATOM 734 CG ASP A 44 116.625 12.359 -1.269 1.00 0.00 C ATOM 735 OD1 ASP A 44 117.780 12.741 -1.550 1.00 0.00 O ATOM 736 OD2 ASP A 44 115.664 12.438 -2.063 1.00 0.00 O ATOM 0 H ASP A 44 116.775 9.387 -0.381 1.00 0.00 H new ATOM 0 HA ASP A 44 118.502 11.492 0.270 1.00 0.00 H new ATOM 0 HB2 ASP A 44 115.527 11.088 0.058 1.00 0.00 H new ATOM 0 HB3 ASP A 44 116.108 12.567 0.798 1.00 0.00 H new ATOM 741 N HIS A 45 116.685 10.380 2.804 1.00 0.00 N ATOM 742 CA HIS A 45 116.593 10.364 4.260 1.00 0.00 C ATOM 743 C HIS A 45 117.877 9.824 4.881 1.00 0.00 C ATOM 744 O HIS A 45 118.410 10.400 5.829 1.00 0.00 O ATOM 745 CB HIS A 45 115.399 9.519 4.708 1.00 0.00 C ATOM 746 CG HIS A 45 114.597 10.152 5.801 1.00 0.00 C ATOM 747 ND1 HIS A 45 115.093 11.141 6.624 1.00 0.00 N ATOM 748 CD2 HIS A 45 113.322 9.932 6.207 1.00 0.00 C ATOM 749 CE1 HIS A 45 114.161 11.500 7.490 1.00 0.00 C ATOM 750 NE2 HIS A 45 113.077 10.782 7.256 1.00 0.00 N ATOM 0 H HIS A 45 115.986 9.807 2.331 1.00 0.00 H new ATOM 0 HA HIS A 45 116.450 11.389 4.601 1.00 0.00 H new ATOM 0 HB2 HIS A 45 114.751 9.337 3.851 1.00 0.00 H new ATOM 0 HB3 HIS A 45 115.758 8.548 5.048 1.00 0.00 H new ATOM 0 HD2 HIS A 45 112.629 9.220 5.784 1.00 0.00 H new ATOM 0 HE1 HIS A 45 114.268 12.252 8.258 1.00 0.00 H new ATOM 0 HE2 HIS A 45 112.200 10.849 7.772 1.00 0.00 H new ATOM 759 N ARG A 46 118.369 8.712 4.341 1.00 0.00 N ATOM 760 CA ARG A 46 119.591 8.094 4.845 1.00 0.00 C ATOM 761 C ARG A 46 120.790 9.017 4.650 1.00 0.00 C ATOM 762 O ARG A 46 121.583 9.222 5.569 1.00 0.00 O ATOM 763 CB ARG A 46 119.839 6.760 4.140 1.00 0.00 C ATOM 764 CG ARG A 46 120.778 5.836 4.898 1.00 0.00 C ATOM 765 CD ARG A 46 120.357 4.382 4.766 1.00 0.00 C ATOM 766 NE ARG A 46 121.454 3.465 5.071 1.00 0.00 N ATOM 767 CZ ARG A 46 121.935 3.266 6.296 1.00 0.00 C ATOM 768 NH1 ARG A 46 121.419 3.915 7.333 1.00 0.00 N ATOM 769 NH2 ARG A 46 122.934 2.415 6.486 1.00 0.00 N ATOM 0 H ARG A 46 117.941 8.222 3.556 1.00 0.00 H new ATOM 0 HA ARG A 46 119.465 7.916 5.913 1.00 0.00 H new ATOM 0 HB2 ARG A 46 118.885 6.254 3.993 1.00 0.00 H new ATOM 0 HB3 ARG A 46 120.253 6.953 3.150 1.00 0.00 H new ATOM 0 HG2 ARG A 46 121.793 5.957 4.520 1.00 0.00 H new ATOM 0 HG3 ARG A 46 120.794 6.117 5.951 1.00 0.00 H new ATOM 0 HD2 ARG A 46 119.522 4.184 5.437 1.00 0.00 H new ATOM 0 HD3 ARG A 46 120.002 4.198 3.752 1.00 0.00 H new ATOM 0 HE ARG A 46 121.875 2.947 4.300 1.00 0.00 H new ATOM 0 HH11 ARG A 46 120.650 4.570 7.193 1.00 0.00 H new ATOM 0 HH12 ARG A 46 121.792 3.758 8.269 1.00 0.00 H new ATOM 0 HH21 ARG A 46 123.334 1.913 5.693 1.00 0.00 H new ATOM 0 HH22 ARG A 46 123.303 2.263 7.425 1.00 0.00 H new ATOM 783 N ARG A 47 120.916 9.571 3.448 1.00 0.00 N ATOM 784 CA ARG A 47 122.019 10.472 3.133 1.00 0.00 C ATOM 785 C ARG A 47 122.014 11.684 4.060 1.00 0.00 C ATOM 786 O ARG A 47 123.056 12.083 4.581 1.00 0.00 O ATOM 787 CB ARG A 47 121.931 10.929 1.677 1.00 0.00 C ATOM 788 CG ARG A 47 123.273 11.324 1.081 1.00 0.00 C ATOM 789 CD ARG A 47 123.837 10.227 0.191 1.00 0.00 C ATOM 790 NE ARG A 47 124.070 10.696 -1.173 1.00 0.00 N ATOM 791 CZ ARG A 47 124.234 9.888 -2.217 1.00 0.00 C ATOM 792 NH1 ARG A 47 124.192 8.571 -2.060 1.00 0.00 N ATOM 793 NH2 ARG A 47 124.442 10.397 -3.425 1.00 0.00 N ATOM 0 H ARG A 47 120.268 9.412 2.676 1.00 0.00 H new ATOM 0 HA ARG A 47 122.952 9.929 3.280 1.00 0.00 H new ATOM 0 HB2 ARG A 47 121.499 10.127 1.079 1.00 0.00 H new ATOM 0 HB3 ARG A 47 121.250 11.778 1.612 1.00 0.00 H new ATOM 0 HG2 ARG A 47 123.159 12.240 0.502 1.00 0.00 H new ATOM 0 HG3 ARG A 47 123.978 11.540 1.883 1.00 0.00 H new ATOM 0 HD2 ARG A 47 124.773 9.862 0.614 1.00 0.00 H new ATOM 0 HD3 ARG A 47 123.146 9.384 0.172 1.00 0.00 H new ATOM 0 HE ARG A 47 124.109 11.702 -1.334 1.00 0.00 H new ATOM 0 HH11 ARG A 47 124.033 8.173 -1.135 1.00 0.00 H new ATOM 0 HH12 ARG A 47 124.319 7.957 -2.865 1.00 0.00 H new ATOM 0 HH21 ARG A 47 124.476 11.408 -3.553 1.00 0.00 H new ATOM 0 HH22 ARG A 47 124.568 9.777 -4.225 1.00 0.00 H new ATOM 807 N ALA A 48 120.836 12.264 4.261 1.00 0.00 N ATOM 808 CA ALA A 48 120.696 13.431 5.125 1.00 0.00 C ATOM 809 C ALA A 48 121.177 13.128 6.540 1.00 0.00 C ATOM 810 O ALA A 48 121.950 13.891 7.118 1.00 0.00 O ATOM 811 CB ALA A 48 119.248 13.899 5.146 1.00 0.00 C ATOM 0 H ALA A 48 119.964 11.946 3.838 1.00 0.00 H new ATOM 0 HA ALA A 48 121.319 14.229 4.722 1.00 0.00 H new ATOM 0 HB1 ALA A 48 119.157 14.770 5.794 1.00 0.00 H new ATOM 0 HB2 ALA A 48 118.937 14.164 4.136 1.00 0.00 H new ATOM 0 HB3 ALA A 48 118.612 13.098 5.523 1.00 0.00 H new ATOM 817 N GLU A 49 120.715 12.011 7.090 1.00 0.00 N ATOM 818 CA GLU A 49 121.098 11.606 8.438 1.00 0.00 C ATOM 819 C GLU A 49 122.594 11.317 8.514 1.00 0.00 C ATOM 820 O GLU A 49 123.221 11.511 9.555 1.00 0.00 O ATOM 821 CB GLU A 49 120.304 10.372 8.867 1.00 0.00 C ATOM 822 CG GLU A 49 119.007 10.703 9.584 1.00 0.00 C ATOM 823 CD GLU A 49 119.227 11.129 11.021 1.00 0.00 C ATOM 824 OE1 GLU A 49 119.684 10.290 11.826 1.00 0.00 O ATOM 825 OE2 GLU A 49 118.941 12.301 11.345 1.00 0.00 O ATOM 0 H GLU A 49 120.074 11.369 6.623 1.00 0.00 H new ATOM 0 HA GLU A 49 120.871 12.428 9.117 1.00 0.00 H new ATOM 0 HB2 GLU A 49 120.079 9.771 7.986 1.00 0.00 H new ATOM 0 HB3 GLU A 49 120.925 9.760 9.521 1.00 0.00 H new ATOM 0 HG2 GLU A 49 118.493 11.500 9.047 1.00 0.00 H new ATOM 0 HG3 GLU A 49 118.352 9.832 9.564 1.00 0.00 H new ATOM 832 N LEU A 50 123.159 10.853 7.405 1.00 0.00 N ATOM 833 CA LEU A 50 124.582 10.537 7.347 1.00 0.00 C ATOM 834 C LEU A 50 125.424 11.806 7.412 1.00 0.00 C ATOM 835 O LEU A 50 126.434 11.857 8.113 1.00 0.00 O ATOM 836 CB LEU A 50 124.902 9.763 6.065 1.00 0.00 C ATOM 837 CG LEU A 50 124.749 8.245 6.171 1.00 0.00 C ATOM 838 CD1 LEU A 50 124.305 7.659 4.840 1.00 0.00 C ATOM 839 CD2 LEU A 50 126.054 7.610 6.627 1.00 0.00 C ATOM 0 H LEU A 50 122.654 10.687 6.534 1.00 0.00 H new ATOM 0 HA LEU A 50 124.826 9.916 8.209 1.00 0.00 H new ATOM 0 HB2 LEU A 50 124.251 10.124 5.269 1.00 0.00 H new ATOM 0 HB3 LEU A 50 125.926 9.990 5.767 1.00 0.00 H new ATOM 0 HG LEU A 50 123.982 8.026 6.914 1.00 0.00 H new ATOM 0 HD11 LEU A 50 124.201 6.578 4.935 1.00 0.00 H new ATOM 0 HD12 LEU A 50 123.346 8.092 4.554 1.00 0.00 H new ATOM 0 HD13 LEU A 50 125.048 7.887 4.076 1.00 0.00 H new ATOM 0 HD21 LEU A 50 125.928 6.530 6.697 1.00 0.00 H new ATOM 0 HD22 LEU A 50 126.840 7.837 5.907 1.00 0.00 H new ATOM 0 HD23 LEU A 50 126.330 8.007 7.604 1.00 0.00 H new ATOM 851 N VAL A 51 125.002 12.831 6.677 1.00 0.00 N ATOM 852 CA VAL A 51 125.717 14.099 6.652 1.00 0.00 C ATOM 853 C VAL A 51 125.444 14.910 7.915 1.00 0.00 C ATOM 854 O VAL A 51 126.372 15.323 8.611 1.00 0.00 O ATOM 855 CB VAL A 51 125.327 14.941 5.423 1.00 0.00 C ATOM 856 CG1 VAL A 51 126.220 16.168 5.306 1.00 0.00 C ATOM 857 CG2 VAL A 51 125.394 14.100 4.156 1.00 0.00 C ATOM 0 H VAL A 51 124.168 12.806 6.091 1.00 0.00 H new ATOM 0 HA VAL A 51 126.779 13.860 6.598 1.00 0.00 H new ATOM 0 HB VAL A 51 124.300 15.282 5.552 1.00 0.00 H new ATOM 0 HG11 VAL A 51 125.927 16.749 4.431 1.00 0.00 H new ATOM 0 HG12 VAL A 51 126.114 16.781 6.201 1.00 0.00 H new ATOM 0 HG13 VAL A 51 127.258 15.854 5.202 1.00 0.00 H new ATOM 0 HG21 VAL A 51 125.115 14.712 3.298 1.00 0.00 H new ATOM 0 HG22 VAL A 51 126.409 13.726 4.021 1.00 0.00 H new ATOM 0 HG23 VAL A 51 124.706 13.259 4.241 1.00 0.00 H new ATOM 867 N SER A 52 124.167 15.134 8.204 1.00 0.00 N ATOM 868 CA SER A 52 123.773 15.894 9.384 1.00 0.00 C ATOM 869 C SER A 52 124.141 15.148 10.662 1.00 0.00 C ATOM 870 O SER A 52 124.451 15.760 11.683 1.00 0.00 O ATOM 871 CB SER A 52 122.270 16.174 9.358 1.00 0.00 C ATOM 872 OG SER A 52 121.953 17.179 8.411 1.00 0.00 O ATOM 0 H SER A 52 123.387 14.800 7.637 1.00 0.00 H new ATOM 0 HA SER A 52 124.312 16.841 9.371 1.00 0.00 H new ATOM 0 HB2 SER A 52 121.731 15.258 9.115 1.00 0.00 H new ATOM 0 HB3 SER A 52 121.938 16.486 10.348 1.00 0.00 H new ATOM 0 HG SER A 52 120.986 17.337 8.413 1.00 0.00 H new ATOM 878 N GLY A 53 124.104 13.821 10.598 1.00 0.00 N ATOM 879 CA GLY A 53 124.436 13.012 11.756 1.00 0.00 C ATOM 880 C GLY A 53 123.551 13.313 12.948 1.00 0.00 C ATOM 881 O GLY A 53 122.440 12.793 13.053 1.00 0.00 O ATOM 0 H GLY A 53 123.850 13.291 9.764 1.00 0.00 H new ATOM 0 HA2 GLY A 53 124.344 11.957 11.497 1.00 0.00 H new ATOM 0 HA3 GLY A 53 125.477 13.184 12.028 1.00 0.00 H new ATOM 885 N GLY A 54 124.042 14.158 13.850 1.00 0.00 N ATOM 886 CA GLY A 54 123.275 14.515 15.029 1.00 0.00 C ATOM 887 C GLY A 54 123.698 15.848 15.613 1.00 0.00 C ATOM 888 O GLY A 54 124.882 16.184 15.614 1.00 0.00 O ATOM 0 H GLY A 54 124.958 14.602 13.785 1.00 0.00 H new ATOM 0 HA2 GLY A 54 122.216 14.554 14.772 1.00 0.00 H new ATOM 0 HA3 GLY A 54 123.392 13.737 15.784 1.00 0.00 H new ATOM 892 N ARG A 55 122.729 16.608 16.113 1.00 0.00 N ATOM 893 CA ARG A 55 123.009 17.912 16.703 1.00 0.00 C ATOM 894 C ARG A 55 123.641 18.848 15.678 1.00 0.00 C ATOM 895 O ARG A 55 124.804 18.685 15.307 1.00 0.00 O ATOM 896 CB ARG A 55 123.936 17.759 17.911 1.00 0.00 C ATOM 897 CG ARG A 55 124.004 18.999 18.788 1.00 0.00 C ATOM 898 CD ARG A 55 124.877 18.769 20.011 1.00 0.00 C ATOM 899 NE ARG A 55 126.294 18.959 19.716 1.00 0.00 N ATOM 900 CZ ARG A 55 127.279 18.517 20.493 1.00 0.00 C ATOM 901 NH1 ARG A 55 127.007 17.857 21.612 1.00 0.00 N ATOM 902 NH2 ARG A 55 128.543 18.733 20.151 1.00 0.00 N ATOM 0 H ARG A 55 121.744 16.344 16.121 1.00 0.00 H new ATOM 0 HA ARG A 55 122.064 18.346 17.031 1.00 0.00 H new ATOM 0 HB2 ARG A 55 123.597 16.916 18.514 1.00 0.00 H new ATOM 0 HB3 ARG A 55 124.939 17.517 17.560 1.00 0.00 H new ATOM 0 HG2 ARG A 55 124.399 19.834 18.209 1.00 0.00 H new ATOM 0 HG3 ARG A 55 122.999 19.278 19.104 1.00 0.00 H new ATOM 0 HD2 ARG A 55 124.577 19.454 20.804 1.00 0.00 H new ATOM 0 HD3 ARG A 55 124.717 17.758 20.385 1.00 0.00 H new ATOM 0 HE ARG A 55 126.544 19.460 18.864 1.00 0.00 H new ATOM 0 HH11 ARG A 55 126.038 17.686 21.881 1.00 0.00 H new ATOM 0 HH12 ARG A 55 127.767 17.521 22.203 1.00 0.00 H new ATOM 0 HH21 ARG A 55 128.760 19.238 19.292 1.00 0.00 H new ATOM 0 HH22 ARG A 55 129.298 18.394 20.747 1.00 0.00 H new ATOM 916 N LEU A 56 122.866 19.829 15.223 1.00 0.00 N ATOM 917 CA LEU A 56 123.351 20.789 14.239 1.00 0.00 C ATOM 918 C LEU A 56 123.364 22.202 14.818 1.00 0.00 C ATOM 919 O LEU A 56 124.419 22.822 14.947 1.00 0.00 O ATOM 920 CB LEU A 56 122.482 20.744 12.981 1.00 0.00 C ATOM 921 CG LEU A 56 123.245 20.514 11.675 1.00 0.00 C ATOM 922 CD1 LEU A 56 123.458 19.028 11.437 1.00 0.00 C ATOM 923 CD2 LEU A 56 122.500 21.141 10.506 1.00 0.00 C ATOM 0 H LEU A 56 121.902 19.979 15.520 1.00 0.00 H new ATOM 0 HA LEU A 56 124.373 20.517 13.974 1.00 0.00 H new ATOM 0 HB2 LEU A 56 121.743 19.951 13.097 1.00 0.00 H new ATOM 0 HB3 LEU A 56 121.933 21.683 12.903 1.00 0.00 H new ATOM 0 HG LEU A 56 124.221 20.992 11.757 1.00 0.00 H new ATOM 0 HD11 LEU A 56 124.002 18.883 10.504 1.00 0.00 H new ATOM 0 HD12 LEU A 56 124.033 18.606 12.261 1.00 0.00 H new ATOM 0 HD13 LEU A 56 122.492 18.527 11.375 1.00 0.00 H new ATOM 0 HD21 LEU A 56 123.057 20.968 9.585 1.00 0.00 H new ATOM 0 HD22 LEU A 56 121.511 20.691 10.422 1.00 0.00 H new ATOM 0 HD23 LEU A 56 122.398 22.213 10.672 1.00 0.00 H new ATOM 935 N PHE A 57 122.184 22.705 15.165 1.00 0.00 N ATOM 936 CA PHE A 57 122.060 24.044 15.728 1.00 0.00 C ATOM 937 C PHE A 57 120.858 24.135 16.664 1.00 0.00 C ATOM 938 O PHE A 57 121.013 24.250 17.880 1.00 0.00 O ATOM 939 CB PHE A 57 121.930 25.081 14.610 1.00 0.00 C ATOM 940 CG PHE A 57 122.763 26.311 14.830 1.00 0.00 C ATOM 941 CD1 PHE A 57 124.146 26.239 14.807 1.00 0.00 C ATOM 942 CD2 PHE A 57 122.165 27.539 15.061 1.00 0.00 C ATOM 943 CE1 PHE A 57 124.917 27.368 15.009 1.00 0.00 C ATOM 944 CE2 PHE A 57 122.929 28.672 15.263 1.00 0.00 C ATOM 945 CZ PHE A 57 124.308 28.586 15.238 1.00 0.00 C ATOM 0 H PHE A 57 121.300 22.205 15.066 1.00 0.00 H new ATOM 0 HA PHE A 57 122.962 24.252 16.304 1.00 0.00 H new ATOM 0 HB2 PHE A 57 122.218 24.622 13.665 1.00 0.00 H new ATOM 0 HB3 PHE A 57 120.884 25.373 14.517 1.00 0.00 H new ATOM 0 HD1 PHE A 57 124.628 25.289 14.629 1.00 0.00 H new ATOM 0 HD2 PHE A 57 121.088 27.612 15.083 1.00 0.00 H new ATOM 0 HE1 PHE A 57 125.995 27.298 14.988 1.00 0.00 H new ATOM 0 HE2 PHE A 57 122.449 29.623 15.440 1.00 0.00 H new ATOM 0 HZ PHE A 57 124.908 29.470 15.397 1.00 0.00 H new TER 955 PHE A 57