USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 481 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 1 MET CE :methyl 175:sc= -1.66 (180deg=-1.99!) USER MOD Set 1.2: A 45 HIS : no HE2:sc= -1.34 X(o=-3,f=-3.3) USER MOD Set 2.1: A 13 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 16 THR OG1 : rot -160:sc= 0.8 USER MOD Single : A 1 MET N :NH3+ 156:sc= 0.0627 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0553 USER MOD Single : A 18 SER OG : rot 160:sc= -1.95! USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0.151 X(o=0.15,f=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -130:sc= 1.23 (180deg=-0.0505) USER MOD Single : A 27 GLN : amide:sc= -0.269 X(o=-0.27,f=-0.16) USER MOD Single : A 28 TYR OH : rot 30:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= -0.357 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 140:sc= -0.919 USER MOD Single : A 37 LYS NZ :NH3+ 161:sc= -0.0098 (180deg=-0.12) USER MOD Single : A 39 MET CE :methyl -144:sc= -5.7! (180deg=-8.89!) USER MOD Single : A 46 ASN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.269 K(o=-0.27,f=-1) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -1.638 13.649 2.277 1.00 0.00 N ATOM 2 CA MET A 1 -1.394 12.177 2.304 1.00 0.00 C ATOM 3 C MET A 1 -1.146 11.644 0.880 1.00 0.00 C ATOM 4 O MET A 1 -1.988 10.990 0.285 1.00 0.00 O ATOM 5 CB MET A 1 -2.574 11.467 2.992 1.00 0.00 C ATOM 6 CG MET A 1 -2.058 10.365 3.922 1.00 0.00 C ATOM 7 SD MET A 1 -0.903 11.074 5.125 1.00 0.00 S ATOM 8 CE MET A 1 0.480 9.941 4.839 1.00 0.00 C ATOM 0 H1 MET A 1 -2.185 13.926 3.117 1.00 0.00 H new ATOM 0 H2 MET A 1 -0.728 14.152 2.275 1.00 0.00 H new ATOM 0 H3 MET A 1 -2.172 13.897 1.420 1.00 0.00 H new ATOM 0 HA MET A 1 -0.495 11.967 2.883 1.00 0.00 H new ATOM 0 HB2 MET A 1 -3.160 12.188 3.561 1.00 0.00 H new ATOM 0 HB3 MET A 1 -3.238 11.038 2.241 1.00 0.00 H new ATOM 0 HG2 MET A 1 -2.893 9.892 4.440 1.00 0.00 H new ATOM 0 HG3 MET A 1 -1.562 9.588 3.341 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.340 10.261 5.427 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.192 8.933 5.137 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.742 9.946 3.781 1.00 0.00 H new ATOM 20 N LYS A 2 0.021 11.926 0.336 1.00 0.00 N ATOM 21 CA LYS A 2 0.385 11.458 -1.043 1.00 0.00 C ATOM 22 C LYS A 2 1.133 10.118 -0.974 1.00 0.00 C ATOM 23 O LYS A 2 1.741 9.796 0.032 1.00 0.00 O ATOM 24 CB LYS A 2 1.281 12.472 -1.763 1.00 0.00 C ATOM 25 CG LYS A 2 0.509 13.764 -2.051 1.00 0.00 C ATOM 26 CD LYS A 2 1.040 14.911 -1.184 1.00 0.00 C ATOM 27 CE LYS A 2 0.681 16.262 -1.817 1.00 0.00 C ATOM 28 NZ LYS A 2 1.822 16.768 -2.635 1.00 0.00 N ATOM 0 H LYS A 2 0.748 12.471 0.800 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.546 11.344 -1.598 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.155 12.693 -1.150 1.00 0.00 H new ATOM 0 HB3 LYS A 2 1.646 12.044 -2.697 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.603 14.024 -3.105 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.552 13.612 -1.854 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.616 14.846 -0.182 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.122 14.826 -1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.205 16.155 -2.443 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.435 16.983 -1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.567 17.683 -3.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.658 16.888 -2.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.038 16.086 -3.390 1.00 0.00 H new ATOM 42 N LEU A 3 1.091 9.357 -2.047 1.00 0.00 N ATOM 43 CA LEU A 3 1.778 8.025 -2.134 1.00 0.00 C ATOM 44 C LEU A 3 3.258 8.159 -1.750 1.00 0.00 C ATOM 45 O LEU A 3 3.731 7.419 -0.906 1.00 0.00 O ATOM 46 CB LEU A 3 1.699 7.490 -3.571 1.00 0.00 C ATOM 47 CG LEU A 3 1.295 6.013 -3.595 1.00 0.00 C ATOM 48 CD1 LEU A 3 1.403 5.483 -5.026 1.00 0.00 C ATOM 49 CD2 LEU A 3 2.220 5.174 -2.707 1.00 0.00 C ATOM 0 H LEU A 3 0.589 9.616 -2.896 1.00 0.00 H new ATOM 0 HA LEU A 3 1.280 7.340 -1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 3 0.977 8.076 -4.140 1.00 0.00 H new ATOM 0 HB3 LEU A 3 2.665 7.613 -4.060 1.00 0.00 H new ATOM 0 HG LEU A 3 0.273 5.936 -3.224 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.116 4.432 -5.047 1.00 0.00 H new ATOM 0 HD12 LEU A 3 0.740 6.053 -5.676 1.00 0.00 H new ATOM 0 HD13 LEU A 3 2.430 5.586 -5.376 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.910 4.130 -2.743 1.00 0.00 H new ATOM 0 HD22 LEU A 3 3.246 5.261 -3.066 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.163 5.534 -1.680 1.00 0.00 H new ATOM 61 N ASP A 4 3.965 9.092 -2.358 1.00 0.00 N ATOM 62 CA ASP A 4 5.417 9.313 -2.053 1.00 0.00 C ATOM 63 C ASP A 4 5.602 9.699 -0.575 1.00 0.00 C ATOM 64 O ASP A 4 6.613 9.365 0.018 1.00 0.00 O ATOM 65 CB ASP A 4 5.990 10.406 -2.963 1.00 0.00 C ATOM 66 CG ASP A 4 7.477 10.135 -3.235 1.00 0.00 C ATOM 67 OD1 ASP A 4 8.295 10.501 -2.403 1.00 0.00 O ATOM 68 OD2 ASP A 4 7.781 9.563 -4.269 1.00 0.00 O ATOM 0 H ASP A 4 3.585 9.720 -3.066 1.00 0.00 H new ATOM 0 HA ASP A 4 5.956 8.384 -2.239 1.00 0.00 H new ATOM 0 HB2 ASP A 4 5.439 10.434 -3.903 1.00 0.00 H new ATOM 0 HB3 ASP A 4 5.869 11.382 -2.493 1.00 0.00 H new ATOM 73 N GLU A 5 4.637 10.382 0.010 1.00 0.00 N ATOM 74 CA GLU A 5 4.686 10.807 1.441 1.00 0.00 C ATOM 75 C GLU A 5 4.580 9.542 2.303 1.00 0.00 C ATOM 76 O GLU A 5 5.380 9.332 3.192 1.00 0.00 O ATOM 77 CB GLU A 5 3.559 11.827 1.652 1.00 0.00 C ATOM 78 CG GLU A 5 2.466 11.406 2.641 1.00 0.00 C ATOM 79 CD GLU A 5 1.977 12.622 3.437 1.00 0.00 C ATOM 80 OE1 GLU A 5 1.313 13.470 2.858 1.00 0.00 O ATOM 81 OE2 GLU A 5 2.275 12.684 4.618 1.00 0.00 O ATOM 0 H GLU A 5 3.786 10.670 -0.473 1.00 0.00 H new ATOM 0 HA GLU A 5 5.615 11.300 1.728 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.999 12.762 1.999 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.093 12.033 0.688 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.632 10.955 2.103 1.00 0.00 H new ATOM 0 HG3 GLU A 5 2.853 10.648 3.322 1.00 0.00 H new ATOM 88 N ILE A 6 3.600 8.719 2.004 1.00 0.00 N ATOM 89 CA ILE A 6 3.345 7.427 2.714 1.00 0.00 C ATOM 90 C ILE A 6 4.605 6.554 2.559 1.00 0.00 C ATOM 91 O ILE A 6 4.956 5.811 3.458 1.00 0.00 O ATOM 92 CB ILE A 6 2.137 6.764 2.031 1.00 0.00 C ATOM 93 CG1 ILE A 6 0.904 7.659 2.203 1.00 0.00 C ATOM 94 CG2 ILE A 6 1.843 5.380 2.618 1.00 0.00 C ATOM 95 CD1 ILE A 6 -0.244 7.160 1.322 1.00 0.00 C ATOM 0 H ILE A 6 2.933 8.905 1.255 1.00 0.00 H new ATOM 0 HA ILE A 6 3.134 7.567 3.774 1.00 0.00 H new ATOM 0 HB ILE A 6 2.374 6.639 0.974 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.593 7.664 3.248 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.153 8.687 1.939 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.983 4.944 2.109 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.711 4.735 2.481 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.626 5.475 3.682 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.112 7.806 1.455 1.00 0.00 H new ATOM 0 HD12 ILE A 6 0.065 7.178 0.277 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.503 6.140 1.606 1.00 0.00 H new ATOM 107 N ALA A 7 5.270 6.660 1.427 1.00 0.00 N ATOM 108 CA ALA A 7 6.512 5.878 1.144 1.00 0.00 C ATOM 109 C ALA A 7 7.659 6.418 2.006 1.00 0.00 C ATOM 110 O ALA A 7 8.309 5.646 2.684 1.00 0.00 O ATOM 111 CB ALA A 7 6.880 6.009 -0.336 1.00 0.00 C ATOM 0 H ALA A 7 4.989 7.279 0.666 1.00 0.00 H new ATOM 0 HA ALA A 7 6.340 4.828 1.379 1.00 0.00 H new ATOM 0 HB1 ALA A 7 7.786 5.437 -0.538 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.065 5.625 -0.949 1.00 0.00 H new ATOM 0 HB3 ALA A 7 7.052 7.058 -0.577 1.00 0.00 H new ATOM 117 N ARG A 8 7.894 7.715 1.976 1.00 0.00 N ATOM 118 CA ARG A 8 8.992 8.339 2.784 1.00 0.00 C ATOM 119 C ARG A 8 8.698 8.203 4.289 1.00 0.00 C ATOM 120 O ARG A 8 9.611 8.014 5.074 1.00 0.00 O ATOM 121 CB ARG A 8 9.206 9.807 2.372 1.00 0.00 C ATOM 122 CG ARG A 8 7.975 10.682 2.633 1.00 0.00 C ATOM 123 CD ARG A 8 8.272 12.137 2.251 1.00 0.00 C ATOM 124 NE ARG A 8 8.283 12.307 0.764 1.00 0.00 N ATOM 125 CZ ARG A 8 9.242 12.969 0.160 1.00 0.00 C ATOM 126 NH1 ARG A 8 9.696 14.090 0.667 1.00 0.00 N ATOM 127 NH2 ARG A 8 9.739 12.502 -0.957 1.00 0.00 N ATOM 0 H ARG A 8 7.359 8.376 1.414 1.00 0.00 H new ATOM 0 HA ARG A 8 9.921 7.807 2.581 1.00 0.00 H new ATOM 0 HB2 ARG A 8 10.057 10.213 2.919 1.00 0.00 H new ATOM 0 HB3 ARG A 8 9.458 9.849 1.312 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.127 10.312 2.056 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.694 10.624 3.685 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.521 12.793 2.691 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.236 12.436 2.662 1.00 0.00 H new ATOM 0 HE ARG A 8 7.530 11.900 0.209 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.304 14.453 1.536 1.00 0.00 H new ATOM 0 HH12 ARG A 8 10.441 14.599 0.192 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.381 11.632 -1.350 1.00 0.00 H new ATOM 0 HH22 ARG A 8 10.484 13.009 -1.435 1.00 0.00 H new ATOM 141 N LEU A 9 7.444 8.289 4.677 1.00 0.00 N ATOM 142 CA LEU A 9 7.016 8.168 6.101 1.00 0.00 C ATOM 143 C LEU A 9 7.108 6.699 6.536 1.00 0.00 C ATOM 144 O LEU A 9 7.515 6.419 7.649 1.00 0.00 O ATOM 145 CB LEU A 9 5.567 8.657 6.217 1.00 0.00 C ATOM 146 CG LEU A 9 5.525 10.144 6.581 1.00 0.00 C ATOM 147 CD1 LEU A 9 4.088 10.661 6.476 1.00 0.00 C ATOM 148 CD2 LEU A 9 6.031 10.344 8.012 1.00 0.00 C ATOM 0 H LEU A 9 6.671 8.445 4.030 1.00 0.00 H new ATOM 0 HA LEU A 9 7.661 8.769 6.743 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.046 8.494 5.274 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.042 8.077 6.976 1.00 0.00 H new ATOM 0 HG LEU A 9 6.163 10.696 5.891 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.062 11.719 6.736 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.727 10.529 5.456 1.00 0.00 H new ATOM 0 HD13 LEU A 9 3.450 10.104 7.162 1.00 0.00 H new ATOM 0 HD21 LEU A 9 5.999 11.404 8.265 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.398 9.787 8.703 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.057 9.984 8.089 1.00 0.00 H new ATOM 160 N ALA A 10 6.738 5.782 5.667 1.00 0.00 N ATOM 161 CA ALA A 10 6.789 4.320 5.979 1.00 0.00 C ATOM 162 C ALA A 10 8.238 3.824 5.912 1.00 0.00 C ATOM 163 O ALA A 10 8.669 3.079 6.774 1.00 0.00 O ATOM 164 CB ALA A 10 5.972 3.534 4.954 1.00 0.00 C ATOM 0 H ALA A 10 6.394 5.997 4.731 1.00 0.00 H new ATOM 0 HA ALA A 10 6.381 4.169 6.978 1.00 0.00 H new ATOM 0 HB1 ALA A 10 6.016 2.471 5.191 1.00 0.00 H new ATOM 0 HB2 ALA A 10 4.935 3.869 4.981 1.00 0.00 H new ATOM 0 HB3 ALA A 10 6.381 3.701 3.958 1.00 0.00 H new ATOM 170 N GLY A 11 8.963 4.242 4.897 1.00 0.00 N ATOM 171 CA GLY A 11 10.388 3.841 4.706 1.00 0.00 C ATOM 172 C GLY A 11 10.626 3.063 3.405 1.00 0.00 C ATOM 173 O GLY A 11 11.486 2.197 3.386 1.00 0.00 O ATOM 0 H GLY A 11 8.608 4.865 4.172 1.00 0.00 H new ATOM 0 HA2 GLY A 11 11.014 4.734 4.708 1.00 0.00 H new ATOM 0 HA3 GLY A 11 10.703 3.229 5.551 1.00 0.00 H new ATOM 177 N VAL A 12 9.906 3.355 2.348 1.00 0.00 N ATOM 178 CA VAL A 12 10.090 2.644 1.036 1.00 0.00 C ATOM 179 C VAL A 12 10.022 3.650 -0.129 1.00 0.00 C ATOM 180 O VAL A 12 10.232 4.835 0.069 1.00 0.00 O ATOM 181 CB VAL A 12 9.086 1.487 0.835 1.00 0.00 C ATOM 182 CG1 VAL A 12 9.030 0.565 2.045 1.00 0.00 C ATOM 183 CG2 VAL A 12 7.661 1.970 0.548 1.00 0.00 C ATOM 0 H VAL A 12 9.181 4.073 2.337 1.00 0.00 H new ATOM 0 HA VAL A 12 11.079 2.187 1.053 1.00 0.00 H new ATOM 0 HB VAL A 12 9.460 0.946 -0.035 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.312 -0.234 1.861 1.00 0.00 H new ATOM 0 HG12 VAL A 12 10.016 0.134 2.220 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.722 1.134 2.922 1.00 0.00 H new ATOM 0 HG21 VAL A 12 7.005 1.110 0.417 1.00 0.00 H new ATOM 0 HG22 VAL A 12 7.306 2.573 1.384 1.00 0.00 H new ATOM 0 HG23 VAL A 12 7.657 2.572 -0.361 1.00 0.00 H new ATOM 193 N SER A 13 9.728 3.190 -1.326 1.00 0.00 N ATOM 194 CA SER A 13 9.629 4.070 -2.528 1.00 0.00 C ATOM 195 C SER A 13 8.153 4.269 -2.893 1.00 0.00 C ATOM 196 O SER A 13 7.271 3.613 -2.357 1.00 0.00 O ATOM 197 CB SER A 13 10.343 3.442 -3.736 1.00 0.00 C ATOM 198 OG SER A 13 11.482 2.691 -3.332 1.00 0.00 O ATOM 0 H SER A 13 9.547 2.205 -1.520 1.00 0.00 H new ATOM 0 HA SER A 13 10.103 5.022 -2.288 1.00 0.00 H new ATOM 0 HB2 SER A 13 9.650 2.795 -4.274 1.00 0.00 H new ATOM 0 HB3 SER A 13 10.649 4.226 -4.428 1.00 0.00 H new ATOM 0 HG SER A 13 11.914 2.302 -4.121 1.00 0.00 H new ATOM 204 N ARG A 14 7.913 5.177 -3.812 1.00 0.00 N ATOM 205 CA ARG A 14 6.539 5.508 -4.301 1.00 0.00 C ATOM 206 C ARG A 14 5.743 4.224 -4.588 1.00 0.00 C ATOM 207 O ARG A 14 4.693 4.020 -4.007 1.00 0.00 O ATOM 208 CB ARG A 14 6.682 6.348 -5.576 1.00 0.00 C ATOM 209 CG ARG A 14 5.368 7.049 -5.919 1.00 0.00 C ATOM 210 CD ARG A 14 5.544 7.837 -7.220 1.00 0.00 C ATOM 211 NE ARG A 14 4.455 8.850 -7.333 1.00 0.00 N ATOM 212 CZ ARG A 14 3.691 8.895 -8.393 1.00 0.00 C ATOM 213 NH1 ARG A 14 2.959 7.854 -8.701 1.00 0.00 N ATOM 214 NH2 ARG A 14 3.668 9.976 -9.130 1.00 0.00 N ATOM 0 H ARG A 14 8.649 5.724 -4.260 1.00 0.00 H new ATOM 0 HA ARG A 14 5.995 6.068 -3.540 1.00 0.00 H new ATOM 0 HB2 ARG A 14 7.470 7.089 -5.441 1.00 0.00 H new ATOM 0 HB3 ARG A 14 6.985 5.709 -6.405 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.569 6.316 -6.029 1.00 0.00 H new ATOM 0 HG3 ARG A 14 5.077 7.719 -5.110 1.00 0.00 H new ATOM 0 HD2 ARG A 14 6.517 8.329 -7.232 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.518 7.161 -8.075 1.00 0.00 H new ATOM 0 HE ARG A 14 4.305 9.515 -6.575 1.00 0.00 H new ATOM 0 HH11 ARG A 14 2.988 7.019 -8.116 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.359 7.878 -9.526 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.244 10.778 -8.877 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.074 10.016 -9.958 1.00 0.00 H new ATOM 228 N THR A 15 6.233 3.378 -5.464 1.00 0.00 N ATOM 229 CA THR A 15 5.521 2.109 -5.802 1.00 0.00 C ATOM 230 C THR A 15 5.633 1.043 -4.710 1.00 0.00 C ATOM 231 O THR A 15 4.662 0.347 -4.486 1.00 0.00 O ATOM 232 CB THR A 15 5.990 1.488 -7.119 1.00 0.00 C ATOM 233 OG1 THR A 15 6.987 2.268 -7.774 1.00 0.00 O ATOM 234 CG2 THR A 15 4.790 1.307 -8.044 1.00 0.00 C ATOM 0 H THR A 15 7.110 3.518 -5.965 1.00 0.00 H new ATOM 0 HA THR A 15 4.480 2.417 -5.898 1.00 0.00 H new ATOM 0 HB THR A 15 6.444 0.526 -6.883 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.252 1.826 -8.608 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.119 0.865 -8.984 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.061 0.650 -7.570 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.332 2.277 -8.240 1.00 0.00 H new ATOM 242 N THR A 16 6.755 0.902 -4.042 1.00 0.00 N ATOM 243 CA THR A 16 6.890 -0.133 -2.965 1.00 0.00 C ATOM 244 C THR A 16 5.824 0.125 -1.905 1.00 0.00 C ATOM 245 O THR A 16 5.209 -0.797 -1.400 1.00 0.00 O ATOM 246 CB THR A 16 8.242 -0.142 -2.250 1.00 0.00 C ATOM 247 OG1 THR A 16 9.127 0.863 -2.734 1.00 0.00 O ATOM 248 CG2 THR A 16 8.886 -1.531 -2.337 1.00 0.00 C ATOM 0 H THR A 16 7.591 1.465 -4.199 1.00 0.00 H new ATOM 0 HA THR A 16 6.783 -1.095 -3.466 1.00 0.00 H new ATOM 0 HB THR A 16 8.051 0.093 -1.203 1.00 0.00 H new ATOM 0 HG1 THR A 16 10.048 0.630 -2.495 1.00 0.00 H new ATOM 0 HG21 THR A 16 9.847 -1.519 -1.823 1.00 0.00 H new ATOM 0 HG22 THR A 16 8.232 -2.265 -1.867 1.00 0.00 H new ATOM 0 HG23 THR A 16 9.037 -1.797 -3.383 1.00 0.00 H new ATOM 256 N ALA A 17 5.614 1.377 -1.595 1.00 0.00 N ATOM 257 CA ALA A 17 4.595 1.774 -0.587 1.00 0.00 C ATOM 258 C ALA A 17 3.239 1.525 -1.248 1.00 0.00 C ATOM 259 O ALA A 17 2.349 1.003 -0.609 1.00 0.00 O ATOM 260 CB ALA A 17 4.818 3.237 -0.198 1.00 0.00 C ATOM 0 H ALA A 17 6.121 2.158 -2.011 1.00 0.00 H new ATOM 0 HA ALA A 17 4.656 1.204 0.340 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.074 3.534 0.541 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.816 3.353 0.225 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.723 3.867 -1.082 1.00 0.00 H new ATOM 266 N SER A 18 3.122 1.882 -2.513 1.00 0.00 N ATOM 267 CA SER A 18 1.877 1.689 -3.326 1.00 0.00 C ATOM 268 C SER A 18 1.389 0.237 -3.208 1.00 0.00 C ATOM 269 O SER A 18 0.194 -0.011 -3.200 1.00 0.00 O ATOM 270 CB SER A 18 2.229 1.959 -4.794 1.00 0.00 C ATOM 271 OG SER A 18 1.076 2.396 -5.499 1.00 0.00 O ATOM 0 H SER A 18 3.881 2.321 -3.035 1.00 0.00 H new ATOM 0 HA SER A 18 1.097 2.362 -2.970 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.011 2.716 -4.855 1.00 0.00 H new ATOM 0 HB3 SER A 18 2.625 1.053 -5.254 1.00 0.00 H new ATOM 0 HG SER A 18 1.350 2.863 -6.316 1.00 0.00 H new ATOM 277 N TYR A 19 2.321 -0.691 -3.111 1.00 0.00 N ATOM 278 CA TYR A 19 2.021 -2.146 -2.982 1.00 0.00 C ATOM 279 C TYR A 19 1.187 -2.348 -1.718 1.00 0.00 C ATOM 280 O TYR A 19 0.137 -2.968 -1.727 1.00 0.00 O ATOM 281 CB TYR A 19 3.331 -2.908 -2.758 1.00 0.00 C ATOM 282 CG TYR A 19 4.299 -2.834 -3.922 1.00 0.00 C ATOM 283 CD1 TYR A 19 3.922 -2.323 -5.172 1.00 0.00 C ATOM 284 CD2 TYR A 19 5.604 -3.299 -3.731 1.00 0.00 C ATOM 285 CE1 TYR A 19 4.841 -2.278 -6.223 1.00 0.00 C ATOM 286 CE2 TYR A 19 6.524 -3.258 -4.782 1.00 0.00 C ATOM 287 CZ TYR A 19 6.145 -2.747 -6.031 1.00 0.00 C ATOM 288 OH TYR A 19 7.052 -2.711 -7.070 1.00 0.00 O ATOM 0 H TYR A 19 3.319 -0.480 -3.117 1.00 0.00 H new ATOM 0 HA TYR A 19 1.506 -2.495 -3.877 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.820 -2.513 -1.867 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.100 -3.954 -2.558 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.915 -1.962 -5.323 1.00 0.00 H new ATOM 0 HD2 TYR A 19 5.901 -3.691 -2.769 1.00 0.00 H new ATOM 0 HE1 TYR A 19 4.545 -1.881 -7.183 1.00 0.00 H new ATOM 0 HE2 TYR A 19 7.530 -3.621 -4.632 1.00 0.00 H new ATOM 0 HH TYR A 19 7.911 -3.073 -6.767 1.00 0.00 H new ATOM 298 N VAL A 20 1.715 -1.800 -0.651 1.00 0.00 N ATOM 299 CA VAL A 20 1.095 -1.869 0.695 1.00 0.00 C ATOM 300 C VAL A 20 -0.247 -1.124 0.783 1.00 0.00 C ATOM 301 O VAL A 20 -1.170 -1.639 1.385 1.00 0.00 O ATOM 302 CB VAL A 20 2.112 -1.329 1.704 1.00 0.00 C ATOM 303 CG1 VAL A 20 1.440 -0.868 2.997 1.00 0.00 C ATOM 304 CG2 VAL A 20 3.127 -2.432 2.022 1.00 0.00 C ATOM 0 H VAL A 20 2.595 -1.284 -0.669 1.00 0.00 H new ATOM 0 HA VAL A 20 0.849 -2.907 0.919 1.00 0.00 H new ATOM 0 HB VAL A 20 2.607 -0.465 1.262 1.00 0.00 H new ATOM 0 HG11 VAL A 20 2.196 -0.492 3.686 1.00 0.00 H new ATOM 0 HG12 VAL A 20 0.726 -0.075 2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.917 -1.708 3.455 1.00 0.00 H new ATOM 0 HG21 VAL A 20 3.857 -2.059 2.740 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.609 -3.292 2.445 1.00 0.00 H new ATOM 0 HG23 VAL A 20 3.638 -2.731 1.107 1.00 0.00 H new ATOM 314 N ILE A 21 -0.344 0.054 0.204 1.00 0.00 N ATOM 315 CA ILE A 21 -1.591 0.884 0.225 1.00 0.00 C ATOM 316 C ILE A 21 -2.804 0.076 -0.253 1.00 0.00 C ATOM 317 O ILE A 21 -3.850 0.091 0.370 1.00 0.00 O ATOM 318 CB ILE A 21 -1.419 2.103 -0.686 1.00 0.00 C ATOM 319 CG1 ILE A 21 -0.110 2.817 -0.332 1.00 0.00 C ATOM 320 CG2 ILE A 21 -2.608 3.039 -0.488 1.00 0.00 C ATOM 321 CD1 ILE A 21 -0.114 4.309 -0.684 1.00 0.00 C ATOM 0 H ILE A 21 0.427 0.489 -0.303 1.00 0.00 H new ATOM 0 HA ILE A 21 -1.763 1.202 1.253 1.00 0.00 H new ATOM 0 HB ILE A 21 -1.378 1.793 -1.730 1.00 0.00 H new ATOM 0 HG12 ILE A 21 0.079 2.704 0.735 1.00 0.00 H new ATOM 0 HG13 ILE A 21 0.713 2.330 -0.855 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.496 3.911 -1.132 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.529 2.516 -0.743 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.649 3.360 0.553 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.843 4.751 -0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.272 4.430 -1.756 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.916 4.809 -0.141 1.00 0.00 H new ATOM 333 N ASN A 22 -2.634 -0.612 -1.358 1.00 0.00 N ATOM 334 CA ASN A 22 -3.707 -1.453 -1.967 1.00 0.00 C ATOM 335 C ASN A 22 -3.795 -2.846 -1.316 1.00 0.00 C ATOM 336 O ASN A 22 -4.725 -3.578 -1.608 1.00 0.00 O ATOM 337 CB ASN A 22 -3.365 -1.611 -3.451 1.00 0.00 C ATOM 338 CG ASN A 22 -3.652 -0.308 -4.207 1.00 0.00 C ATOM 339 OD1 ASN A 22 -4.787 -0.022 -4.537 1.00 0.00 O ATOM 340 ND2 ASN A 22 -2.673 0.505 -4.498 1.00 0.00 N ATOM 0 H ASN A 22 -1.758 -0.622 -1.881 1.00 0.00 H new ATOM 0 HA ASN A 22 -4.672 -0.969 -1.816 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.314 -1.880 -3.562 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.949 -2.425 -3.881 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.863 1.373 -4.999 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.718 0.272 -4.225 1.00 0.00 H new ATOM 347 N GLY A 23 -2.859 -3.221 -0.467 1.00 0.00 N ATOM 348 CA GLY A 23 -2.866 -4.562 0.199 1.00 0.00 C ATOM 349 C GLY A 23 -2.255 -5.623 -0.732 1.00 0.00 C ATOM 350 O GLY A 23 -2.456 -6.803 -0.517 1.00 0.00 O ATOM 0 H GLY A 23 -2.069 -2.632 -0.204 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -2.301 -4.516 1.130 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.887 -4.841 0.459 1.00 0.00 H new ATOM 354 N LYS A 24 -1.521 -5.214 -1.749 1.00 0.00 N ATOM 355 CA LYS A 24 -0.870 -6.133 -2.732 1.00 0.00 C ATOM 356 C LYS A 24 0.601 -6.425 -2.398 1.00 0.00 C ATOM 357 O LYS A 24 1.298 -6.988 -3.222 1.00 0.00 O ATOM 358 CB LYS A 24 -0.918 -5.438 -4.081 1.00 0.00 C ATOM 359 CG LYS A 24 -2.167 -5.834 -4.870 1.00 0.00 C ATOM 360 CD LYS A 24 -2.066 -5.269 -6.289 1.00 0.00 C ATOM 361 CE LYS A 24 -3.430 -5.339 -6.985 1.00 0.00 C ATOM 362 NZ LYS A 24 -3.941 -3.964 -7.268 1.00 0.00 N ATOM 0 H LYS A 24 -1.343 -4.228 -1.940 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.399 -7.086 -2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.905 -4.358 -3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.027 -5.693 -4.655 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.261 -6.919 -4.904 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -3.060 -5.451 -4.376 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -1.720 -4.236 -6.253 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.328 -5.832 -6.861 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -3.342 -5.900 -7.915 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.140 -5.875 -6.355 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.866 -4.028 -7.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.043 -3.441 -6.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.270 -3.465 -7.887 1.00 0.00 H new ATOM 376 N ALA A 25 1.066 -6.051 -1.226 1.00 0.00 N ATOM 377 CA ALA A 25 2.484 -6.278 -0.785 1.00 0.00 C ATOM 378 C ALA A 25 3.002 -7.676 -1.163 1.00 0.00 C ATOM 379 O ALA A 25 4.032 -7.778 -1.809 1.00 0.00 O ATOM 380 CB ALA A 25 2.583 -6.091 0.732 1.00 0.00 C ATOM 0 H ALA A 25 0.494 -5.577 -0.527 1.00 0.00 H new ATOM 0 HA ALA A 25 3.107 -5.548 -1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 25 3.612 -6.256 1.053 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.279 -5.078 0.994 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.929 -6.806 1.230 1.00 0.00 H new ATOM 386 N LYS A 26 2.291 -8.712 -0.766 1.00 0.00 N ATOM 387 CA LYS A 26 2.659 -10.128 -1.059 1.00 0.00 C ATOM 388 C LYS A 26 2.762 -10.364 -2.575 1.00 0.00 C ATOM 389 O LYS A 26 3.612 -11.121 -3.006 1.00 0.00 O ATOM 390 CB LYS A 26 1.593 -11.055 -0.458 1.00 0.00 C ATOM 391 CG LYS A 26 2.144 -11.835 0.743 1.00 0.00 C ATOM 392 CD LYS A 26 1.445 -11.380 2.029 1.00 0.00 C ATOM 393 CE LYS A 26 1.838 -12.286 3.205 1.00 0.00 C ATOM 394 NZ LYS A 26 1.507 -11.642 4.514 1.00 0.00 N ATOM 0 H LYS A 26 1.431 -8.620 -0.225 1.00 0.00 H new ATOM 0 HA LYS A 26 3.632 -10.341 -0.616 1.00 0.00 H new ATOM 0 HB2 LYS A 26 0.730 -10.466 -0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.245 -11.753 -1.219 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.990 -12.904 0.594 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.219 -11.676 0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.716 -10.348 2.251 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.364 -11.403 1.890 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.317 -13.240 3.123 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.906 -12.501 3.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.338 -11.679 5.139 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 1.237 -10.650 4.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 0.716 -12.149 4.960 1.00 0.00 H new ATOM 408 N GLN A 27 1.916 -9.729 -3.358 1.00 0.00 N ATOM 409 CA GLN A 27 1.915 -9.874 -4.853 1.00 0.00 C ATOM 410 C GLN A 27 3.214 -9.348 -5.473 1.00 0.00 C ATOM 411 O GLN A 27 3.756 -9.947 -6.385 1.00 0.00 O ATOM 412 CB GLN A 27 0.827 -9.001 -5.487 1.00 0.00 C ATOM 413 CG GLN A 27 -0.540 -9.218 -4.836 1.00 0.00 C ATOM 414 CD GLN A 27 -1.625 -9.398 -5.904 1.00 0.00 C ATOM 415 OE1 GLN A 27 -2.461 -10.268 -5.778 1.00 0.00 O ATOM 416 NE2 GLN A 27 -1.667 -8.626 -6.959 1.00 0.00 N ATOM 0 H GLN A 27 1.200 -9.093 -3.007 1.00 0.00 H new ATOM 0 HA GLN A 27 1.769 -10.938 -5.040 1.00 0.00 H new ATOM 0 HB2 GLN A 27 1.108 -7.952 -5.398 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.760 -9.223 -6.552 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -0.507 -10.097 -4.192 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -0.785 -8.367 -4.201 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -0.972 -7.890 -7.080 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -2.395 -8.760 -7.661 1.00 0.00 H new ATOM 425 N TYR A 28 3.674 -8.225 -4.980 1.00 0.00 N ATOM 426 CA TYR A 28 4.904 -7.564 -5.482 1.00 0.00 C ATOM 427 C TYR A 28 6.162 -8.197 -4.870 1.00 0.00 C ATOM 428 O TYR A 28 6.601 -9.218 -5.370 1.00 0.00 O ATOM 429 CB TYR A 28 4.692 -6.081 -5.155 1.00 0.00 C ATOM 430 CG TYR A 28 3.506 -5.546 -5.930 1.00 0.00 C ATOM 431 CD1 TYR A 28 3.509 -5.590 -7.328 1.00 0.00 C ATOM 432 CD2 TYR A 28 2.405 -5.003 -5.258 1.00 0.00 C ATOM 433 CE1 TYR A 28 2.422 -5.095 -8.053 1.00 0.00 C ATOM 434 CE2 TYR A 28 1.319 -4.509 -5.984 1.00 0.00 C ATOM 435 CZ TYR A 28 1.323 -4.552 -7.380 1.00 0.00 C ATOM 436 OH TYR A 28 0.242 -4.060 -8.085 1.00 0.00 O ATOM 0 H TYR A 28 3.221 -7.723 -4.216 1.00 0.00 H new ATOM 0 HA TYR A 28 5.071 -7.687 -6.552 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.525 -5.956 -4.085 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.588 -5.513 -5.406 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.356 -6.009 -7.850 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.395 -4.966 -4.179 1.00 0.00 H new ATOM 0 HE1 TYR A 28 2.431 -5.132 -9.132 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.471 -4.091 -5.463 1.00 0.00 H new ATOM 0 HH TYR A 28 0.149 -4.552 -8.927 1.00 0.00 H new ATOM 446 N ARG A 29 6.728 -7.629 -3.826 1.00 0.00 N ATOM 447 CA ARG A 29 7.952 -8.185 -3.168 1.00 0.00 C ATOM 448 C ARG A 29 8.155 -7.596 -1.762 1.00 0.00 C ATOM 449 O ARG A 29 9.255 -7.287 -1.335 1.00 0.00 O ATOM 450 CB ARG A 29 9.183 -7.998 -4.070 1.00 0.00 C ATOM 451 CG ARG A 29 9.485 -9.304 -4.809 1.00 0.00 C ATOM 452 CD ARG A 29 10.982 -9.412 -5.116 1.00 0.00 C ATOM 453 NE ARG A 29 11.378 -10.852 -5.168 1.00 0.00 N ATOM 454 CZ ARG A 29 11.495 -11.466 -6.317 1.00 0.00 C ATOM 455 NH1 ARG A 29 10.428 -11.936 -6.912 1.00 0.00 N ATOM 456 NH2 ARG A 29 12.678 -11.603 -6.858 1.00 0.00 N ATOM 0 H ARG A 29 6.377 -6.775 -3.392 1.00 0.00 H new ATOM 0 HA ARG A 29 7.811 -9.257 -3.031 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.002 -7.197 -4.787 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.043 -7.701 -3.470 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.170 -10.153 -4.203 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.914 -9.345 -5.736 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.205 -8.928 -6.067 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.559 -8.893 -4.351 1.00 0.00 H new ATOM 0 HE ARG A 29 11.558 -11.359 -4.302 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.511 -11.823 -6.480 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.513 -12.416 -7.808 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.502 -11.232 -6.384 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.777 -12.081 -7.754 1.00 0.00 H new ATOM 470 N VAL A 30 7.072 -7.458 -1.043 1.00 0.00 N ATOM 471 CA VAL A 30 7.092 -6.913 0.345 1.00 0.00 C ATOM 472 C VAL A 30 6.124 -7.760 1.200 1.00 0.00 C ATOM 473 O VAL A 30 5.426 -7.250 2.050 1.00 0.00 O ATOM 474 CB VAL A 30 6.746 -5.408 0.310 1.00 0.00 C ATOM 475 CG1 VAL A 30 7.299 -4.693 -0.923 1.00 0.00 C ATOM 476 CG2 VAL A 30 5.248 -5.134 0.284 1.00 0.00 C ATOM 0 H VAL A 30 6.141 -7.711 -1.375 1.00 0.00 H new ATOM 0 HA VAL A 30 8.079 -6.982 0.802 1.00 0.00 H new ATOM 0 HB VAL A 30 7.201 -5.034 1.227 1.00 0.00 H new ATOM 0 HG11 VAL A 30 7.021 -3.640 -0.888 1.00 0.00 H new ATOM 0 HG12 VAL A 30 8.385 -4.782 -0.938 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.885 -5.147 -1.823 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.075 -4.058 0.260 1.00 0.00 H new ATOM 0 HG22 VAL A 30 4.810 -5.592 -0.603 1.00 0.00 H new ATOM 0 HG23 VAL A 30 4.785 -5.556 1.176 1.00 0.00 H new ATOM 486 N SER A 31 6.100 -9.056 0.943 1.00 0.00 N ATOM 487 CA SER A 31 5.246 -10.090 1.620 1.00 0.00 C ATOM 488 C SER A 31 4.877 -9.781 3.079 1.00 0.00 C ATOM 489 O SER A 31 3.735 -9.942 3.470 1.00 0.00 O ATOM 490 CB SER A 31 5.958 -11.443 1.490 1.00 0.00 C ATOM 491 OG SER A 31 5.132 -12.497 1.976 1.00 0.00 O ATOM 0 H SER A 31 6.696 -9.465 0.224 1.00 0.00 H new ATOM 0 HA SER A 31 4.280 -10.099 1.115 1.00 0.00 H new ATOM 0 HB2 SER A 31 6.213 -11.626 0.446 1.00 0.00 H new ATOM 0 HB3 SER A 31 6.894 -11.422 2.048 1.00 0.00 H new ATOM 0 HG SER A 31 5.603 -13.351 1.883 1.00 0.00 H new ATOM 497 N ASP A 32 5.837 -9.343 3.851 1.00 0.00 N ATOM 498 CA ASP A 32 5.626 -8.996 5.293 1.00 0.00 C ATOM 499 C ASP A 32 6.598 -7.910 5.768 1.00 0.00 C ATOM 500 O ASP A 32 6.198 -7.024 6.498 1.00 0.00 O ATOM 501 CB ASP A 32 5.739 -10.250 6.166 1.00 0.00 C ATOM 502 CG ASP A 32 4.380 -10.544 6.811 1.00 0.00 C ATOM 503 OD1 ASP A 32 4.068 -9.922 7.814 1.00 0.00 O ATOM 504 OD2 ASP A 32 3.665 -11.387 6.293 1.00 0.00 O ATOM 0 H ASP A 32 6.795 -9.206 3.530 1.00 0.00 H new ATOM 0 HA ASP A 32 4.619 -8.591 5.391 1.00 0.00 H new ATOM 0 HB2 ASP A 32 6.059 -11.099 5.562 1.00 0.00 H new ATOM 0 HB3 ASP A 32 6.496 -10.103 6.937 1.00 0.00 H new ATOM 509 N LYS A 33 7.842 -7.994 5.349 1.00 0.00 N ATOM 510 CA LYS A 33 8.943 -7.036 5.691 1.00 0.00 C ATOM 511 C LYS A 33 8.454 -5.579 5.680 1.00 0.00 C ATOM 512 O LYS A 33 8.634 -4.860 6.649 1.00 0.00 O ATOM 513 CB LYS A 33 10.035 -7.180 4.629 1.00 0.00 C ATOM 514 CG LYS A 33 10.690 -8.566 4.664 1.00 0.00 C ATOM 515 CD LYS A 33 10.490 -9.270 3.317 1.00 0.00 C ATOM 516 CE LYS A 33 11.747 -9.127 2.450 1.00 0.00 C ATOM 517 NZ LYS A 33 11.445 -9.454 1.024 1.00 0.00 N ATOM 0 H LYS A 33 8.155 -8.748 4.738 1.00 0.00 H new ATOM 0 HA LYS A 33 9.308 -7.267 6.692 1.00 0.00 H new ATOM 0 HB2 LYS A 33 9.606 -7.006 3.642 1.00 0.00 H new ATOM 0 HB3 LYS A 33 10.796 -6.415 4.785 1.00 0.00 H new ATOM 0 HG2 LYS A 33 11.754 -8.470 4.880 1.00 0.00 H new ATOM 0 HG3 LYS A 33 10.255 -9.164 5.465 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.270 -10.325 3.480 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.632 -8.842 2.799 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.130 -8.109 2.522 1.00 0.00 H new ATOM 0 HE3 LYS A 33 12.529 -9.789 2.822 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.309 -9.351 0.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.101 -10.433 0.958 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 10.715 -8.806 0.666 1.00 0.00 H new ATOM 531 N THR A 34 7.843 -5.168 4.591 1.00 0.00 N ATOM 532 CA THR A 34 7.314 -3.779 4.448 1.00 0.00 C ATOM 533 C THR A 34 5.834 -3.737 4.846 1.00 0.00 C ATOM 534 O THR A 34 5.357 -2.652 5.089 1.00 0.00 O ATOM 535 CB THR A 34 7.526 -3.275 3.008 1.00 0.00 C ATOM 536 OG1 THR A 34 8.417 -2.171 3.019 1.00 0.00 O ATOM 537 CG2 THR A 34 6.225 -2.848 2.313 1.00 0.00 C ATOM 0 H THR A 34 7.687 -5.759 3.774 1.00 0.00 H new ATOM 0 HA THR A 34 7.861 -3.114 5.117 1.00 0.00 H new ATOM 0 HB THR A 34 7.936 -4.113 2.445 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.029 -2.237 2.257 1.00 0.00 H new ATOM 0 HG21 THR A 34 6.448 -2.504 1.303 1.00 0.00 H new ATOM 0 HG22 THR A 34 5.543 -3.697 2.265 1.00 0.00 H new ATOM 0 HG23 THR A 34 5.760 -2.040 2.877 1.00 0.00 H new ATOM 545 N VAL A 35 5.122 -4.848 4.913 1.00 0.00 N ATOM 546 CA VAL A 35 3.679 -4.840 5.294 1.00 0.00 C ATOM 547 C VAL A 35 3.551 -4.053 6.598 1.00 0.00 C ATOM 548 O VAL A 35 3.093 -2.937 6.555 1.00 0.00 O ATOM 549 CB VAL A 35 3.179 -6.288 5.423 1.00 0.00 C ATOM 550 CG1 VAL A 35 1.718 -6.344 5.858 1.00 0.00 C ATOM 551 CG2 VAL A 35 3.268 -6.950 4.057 1.00 0.00 C ATOM 0 H VAL A 35 5.498 -5.775 4.713 1.00 0.00 H new ATOM 0 HA VAL A 35 3.059 -4.360 4.537 1.00 0.00 H new ATOM 0 HB VAL A 35 3.794 -6.791 6.169 1.00 0.00 H new ATOM 0 HG11 VAL A 35 1.402 -7.384 5.938 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.608 -5.856 6.826 1.00 0.00 H new ATOM 0 HG13 VAL A 35 1.099 -5.832 5.121 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.917 -7.980 4.128 1.00 0.00 H new ATOM 0 HG22 VAL A 35 2.648 -6.403 3.347 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.303 -6.942 3.716 1.00 0.00 H new ATOM 561 N GLU A 36 3.950 -4.590 7.723 1.00 0.00 N ATOM 562 CA GLU A 36 3.836 -3.816 9.005 1.00 0.00 C ATOM 563 C GLU A 36 4.510 -2.436 8.852 1.00 0.00 C ATOM 564 O GLU A 36 3.936 -1.434 9.236 1.00 0.00 O ATOM 565 CB GLU A 36 4.457 -4.612 10.162 1.00 0.00 C ATOM 566 CG GLU A 36 4.167 -3.921 11.500 1.00 0.00 C ATOM 567 CD GLU A 36 4.911 -4.626 12.643 1.00 0.00 C ATOM 568 OE1 GLU A 36 6.063 -4.289 12.873 1.00 0.00 O ATOM 569 OE2 GLU A 36 4.320 -5.489 13.271 1.00 0.00 O ATOM 0 H GLU A 36 4.348 -5.525 7.813 1.00 0.00 H new ATOM 0 HA GLU A 36 2.782 -3.656 9.234 1.00 0.00 H new ATOM 0 HB2 GLU A 36 4.054 -5.625 10.173 1.00 0.00 H new ATOM 0 HB3 GLU A 36 5.534 -4.699 10.016 1.00 0.00 H new ATOM 0 HG2 GLU A 36 4.472 -2.876 11.450 1.00 0.00 H new ATOM 0 HG3 GLU A 36 3.095 -3.931 11.696 1.00 0.00 H new ATOM 576 N LYS A 37 5.698 -2.401 8.293 1.00 0.00 N ATOM 577 CA LYS A 37 6.493 -1.144 8.063 1.00 0.00 C ATOM 578 C LYS A 37 5.701 -0.036 7.338 1.00 0.00 C ATOM 579 O LYS A 37 5.541 1.063 7.839 1.00 0.00 O ATOM 580 CB LYS A 37 7.690 -1.506 7.175 1.00 0.00 C ATOM 581 CG LYS A 37 8.726 -0.381 7.179 1.00 0.00 C ATOM 582 CD LYS A 37 9.493 -0.379 5.854 1.00 0.00 C ATOM 583 CE LYS A 37 10.956 -0.010 6.109 1.00 0.00 C ATOM 584 NZ LYS A 37 11.678 -1.158 6.738 1.00 0.00 N ATOM 0 H LYS A 37 6.176 -3.242 7.968 1.00 0.00 H new ATOM 0 HA LYS A 37 6.778 -0.758 9.042 1.00 0.00 H new ATOM 0 HB2 LYS A 37 8.147 -2.429 7.531 1.00 0.00 H new ATOM 0 HB3 LYS A 37 7.350 -1.691 6.156 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.233 0.580 7.326 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.418 -0.514 8.010 1.00 0.00 H new ATOM 0 HD2 LYS A 37 9.431 -1.361 5.385 1.00 0.00 H new ATOM 0 HD3 LYS A 37 9.043 0.333 5.163 1.00 0.00 H new ATOM 0 HE2 LYS A 37 11.439 0.262 5.170 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.010 0.863 6.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.703 -1.033 6.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.453 -1.196 7.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.381 -2.045 6.284 1.00 0.00 H new ATOM 598 N VAL A 38 5.241 -0.352 6.156 1.00 0.00 N ATOM 599 CA VAL A 38 4.467 0.572 5.274 1.00 0.00 C ATOM 600 C VAL A 38 2.969 0.581 5.602 1.00 0.00 C ATOM 601 O VAL A 38 2.376 1.646 5.564 1.00 0.00 O ATOM 602 CB VAL A 38 4.750 0.132 3.827 1.00 0.00 C ATOM 603 CG1 VAL A 38 3.948 0.921 2.796 1.00 0.00 C ATOM 604 CG2 VAL A 38 6.235 0.313 3.507 1.00 0.00 C ATOM 0 H VAL A 38 5.381 -1.274 5.743 1.00 0.00 H new ATOM 0 HA VAL A 38 4.782 1.604 5.430 1.00 0.00 H new ATOM 0 HB VAL A 38 4.453 -0.915 3.764 1.00 0.00 H new ATOM 0 HG11 VAL A 38 4.191 0.564 1.795 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.883 0.784 2.981 1.00 0.00 H new ATOM 0 HG13 VAL A 38 4.196 1.979 2.874 1.00 0.00 H new ATOM 0 HG21 VAL A 38 6.427 -0.001 2.481 1.00 0.00 H new ATOM 0 HG22 VAL A 38 6.507 1.362 3.623 1.00 0.00 H new ATOM 0 HG23 VAL A 38 6.831 -0.293 4.189 1.00 0.00 H new ATOM 614 N MET A 39 2.373 -0.552 5.916 1.00 0.00 N ATOM 615 CA MET A 39 0.911 -0.601 6.246 1.00 0.00 C ATOM 616 C MET A 39 0.661 0.220 7.511 1.00 0.00 C ATOM 617 O MET A 39 -0.331 0.921 7.589 1.00 0.00 O ATOM 618 CB MET A 39 0.392 -2.025 6.485 1.00 0.00 C ATOM 619 CG MET A 39 0.719 -2.990 5.337 1.00 0.00 C ATOM 620 SD MET A 39 -0.729 -3.257 4.285 1.00 0.00 S ATOM 621 CE MET A 39 0.136 -4.184 2.992 1.00 0.00 C ATOM 0 H MET A 39 2.847 -1.454 5.957 1.00 0.00 H new ATOM 0 HA MET A 39 0.378 -0.197 5.386 1.00 0.00 H new ATOM 0 HB2 MET A 39 0.823 -2.411 7.409 1.00 0.00 H new ATOM 0 HB3 MET A 39 -0.688 -1.992 6.626 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.538 -2.587 4.740 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.059 -3.943 5.743 1.00 0.00 H new ATOM 0 HE1 MET A 39 -0.286 -3.931 2.019 1.00 0.00 H new ATOM 0 HE2 MET A 39 1.195 -3.927 3.006 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.020 -5.253 3.171 1.00 0.00 H new ATOM 631 N ALA A 40 1.558 0.133 8.472 1.00 0.00 N ATOM 632 CA ALA A 40 1.433 0.895 9.756 1.00 0.00 C ATOM 633 C ALA A 40 1.248 2.390 9.458 1.00 0.00 C ATOM 634 O ALA A 40 0.566 3.057 10.209 1.00 0.00 O ATOM 635 CB ALA A 40 2.693 0.728 10.611 1.00 0.00 C ATOM 0 H ALA A 40 2.392 -0.451 8.414 1.00 0.00 H new ATOM 0 HA ALA A 40 0.571 0.504 10.297 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.580 1.290 11.538 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.839 -0.327 10.841 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.557 1.103 10.063 1.00 0.00 H new ATOM 641 N VAL A 41 1.832 2.890 8.388 1.00 0.00 N ATOM 642 CA VAL A 41 1.725 4.323 7.983 1.00 0.00 C ATOM 643 C VAL A 41 0.390 4.498 7.239 1.00 0.00 C ATOM 644 O VAL A 41 -0.341 5.421 7.540 1.00 0.00 O ATOM 645 CB VAL A 41 2.983 4.659 7.150 1.00 0.00 C ATOM 646 CG1 VAL A 41 2.684 5.035 5.700 1.00 0.00 C ATOM 647 CG2 VAL A 41 3.765 5.799 7.811 1.00 0.00 C ATOM 0 H VAL A 41 2.403 2.330 7.755 1.00 0.00 H new ATOM 0 HA VAL A 41 1.705 5.022 8.819 1.00 0.00 H new ATOM 0 HB VAL A 41 3.574 3.744 7.125 1.00 0.00 H new ATOM 0 HG11 VAL A 41 3.617 5.257 5.182 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.182 4.204 5.205 1.00 0.00 H new ATOM 0 HG13 VAL A 41 2.039 5.913 5.677 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.649 6.027 7.215 1.00 0.00 H new ATOM 0 HG22 VAL A 41 3.133 6.684 7.875 1.00 0.00 H new ATOM 0 HG23 VAL A 41 4.070 5.498 8.813 1.00 0.00 H new ATOM 657 N VAL A 42 0.061 3.638 6.298 1.00 0.00 N ATOM 658 CA VAL A 42 -1.232 3.754 5.546 1.00 0.00 C ATOM 659 C VAL A 42 -2.394 3.769 6.549 1.00 0.00 C ATOM 660 O VAL A 42 -3.290 4.581 6.408 1.00 0.00 O ATOM 661 CB VAL A 42 -1.404 2.590 4.554 1.00 0.00 C ATOM 662 CG1 VAL A 42 -2.647 2.805 3.683 1.00 0.00 C ATOM 663 CG2 VAL A 42 -0.184 2.480 3.632 1.00 0.00 C ATOM 0 H VAL A 42 0.644 2.850 6.017 1.00 0.00 H new ATOM 0 HA VAL A 42 -1.224 4.681 4.972 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.511 1.675 5.136 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -2.753 1.972 2.988 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -3.531 2.862 4.318 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -2.543 3.734 3.123 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -0.326 1.651 2.938 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -0.067 3.407 3.071 1.00 0.00 H new ATOM 0 HG23 VAL A 42 0.710 2.304 4.231 1.00 0.00 H new ATOM 673 N ARG A 43 -2.376 2.896 7.531 1.00 0.00 N ATOM 674 CA ARG A 43 -3.456 2.837 8.549 1.00 0.00 C ATOM 675 C ARG A 43 -3.330 3.942 9.614 1.00 0.00 C ATOM 676 O ARG A 43 -4.333 4.330 10.187 1.00 0.00 O ATOM 677 CB ARG A 43 -3.488 1.442 9.186 1.00 0.00 C ATOM 678 CG ARG A 43 -2.221 1.152 10.007 1.00 0.00 C ATOM 679 CD ARG A 43 -2.486 1.343 11.506 1.00 0.00 C ATOM 680 NE ARG A 43 -1.210 1.661 12.216 1.00 0.00 N ATOM 681 CZ ARG A 43 -1.104 1.499 13.511 1.00 0.00 C ATOM 682 NH1 ARG A 43 -1.217 0.306 14.043 1.00 0.00 N ATOM 683 NH2 ARG A 43 -0.883 2.543 14.271 1.00 0.00 N ATOM 0 H ARG A 43 -1.635 2.208 7.665 1.00 0.00 H new ATOM 0 HA ARG A 43 -4.404 3.020 8.042 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.364 1.358 9.830 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -3.593 0.689 8.405 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.887 0.132 9.820 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.416 1.815 9.688 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.205 2.148 11.656 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -2.928 0.438 11.923 1.00 0.00 H new ATOM 0 HE ARG A 43 -0.411 2.009 11.685 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -1.389 -0.504 13.447 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -1.133 0.188 15.053 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -0.795 3.469 13.853 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -0.799 2.430 15.281 1.00 0.00 H new ATOM 697 N GLU A 44 -2.136 4.436 9.863 1.00 0.00 N ATOM 698 CA GLU A 44 -1.894 5.518 10.871 1.00 0.00 C ATOM 699 C GLU A 44 -2.533 6.798 10.324 1.00 0.00 C ATOM 700 O GLU A 44 -3.236 7.505 11.026 1.00 0.00 O ATOM 701 CB GLU A 44 -0.376 5.645 11.110 1.00 0.00 C ATOM 702 CG GLU A 44 0.127 7.089 11.274 1.00 0.00 C ATOM 703 CD GLU A 44 -0.277 7.718 12.617 1.00 0.00 C ATOM 704 OE1 GLU A 44 0.084 7.176 13.651 1.00 0.00 O ATOM 705 OE2 GLU A 44 -0.940 8.744 12.590 1.00 0.00 O ATOM 0 H GLU A 44 -1.290 4.119 9.389 1.00 0.00 H new ATOM 0 HA GLU A 44 -2.343 5.301 11.840 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -0.113 5.079 12.004 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.150 5.183 10.274 1.00 0.00 H new ATOM 0 HG2 GLU A 44 1.213 7.101 11.186 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -0.266 7.699 10.461 1.00 0.00 H new ATOM 712 N HIS A 45 -2.286 7.068 9.068 1.00 0.00 N ATOM 713 CA HIS A 45 -2.836 8.263 8.376 1.00 0.00 C ATOM 714 C HIS A 45 -4.241 7.951 7.832 1.00 0.00 C ATOM 715 O HIS A 45 -5.006 8.862 7.570 1.00 0.00 O ATOM 716 CB HIS A 45 -1.862 8.574 7.243 1.00 0.00 C ATOM 717 CG HIS A 45 -0.502 8.861 7.825 1.00 0.00 C ATOM 718 ND1 HIS A 45 -0.214 9.994 8.567 1.00 0.00 N ATOM 719 CD2 HIS A 45 0.663 8.139 7.786 1.00 0.00 C ATOM 720 CE1 HIS A 45 1.078 9.914 8.936 1.00 0.00 C ATOM 721 NE2 HIS A 45 1.662 8.803 8.486 1.00 0.00 N ATOM 0 H HIS A 45 -1.701 6.481 8.474 1.00 0.00 H new ATOM 0 HA HIS A 45 -2.937 9.117 9.046 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.806 7.731 6.554 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.214 9.432 6.670 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -0.861 10.750 8.792 1.00 0.00 H new ATOM 0 HD2 HIS A 45 0.786 7.191 7.284 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.583 10.663 9.528 1.00 0.00 H new ATOM 729 N ASN A 46 -4.560 6.681 7.668 1.00 0.00 N ATOM 730 CA ASN A 46 -5.876 6.197 7.148 1.00 0.00 C ATOM 731 C ASN A 46 -6.016 6.562 5.664 1.00 0.00 C ATOM 732 O ASN A 46 -7.085 6.892 5.170 1.00 0.00 O ATOM 733 CB ASN A 46 -7.005 6.813 7.973 1.00 0.00 C ATOM 734 CG ASN A 46 -8.263 5.931 7.989 1.00 0.00 C ATOM 735 OD1 ASN A 46 -8.438 5.036 7.183 1.00 0.00 O ATOM 736 ND2 ASN A 46 -9.174 6.146 8.898 1.00 0.00 N ATOM 0 H ASN A 46 -3.916 5.922 7.890 1.00 0.00 H new ATOM 0 HA ASN A 46 -5.932 5.112 7.237 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -6.661 6.970 8.995 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -7.256 7.793 7.567 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -10.014 5.569 8.924 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.046 6.891 9.582 1.00 0.00 H new ATOM 743 N TYR A 47 -4.910 6.493 4.964 1.00 0.00 N ATOM 744 CA TYR A 47 -4.878 6.814 3.508 1.00 0.00 C ATOM 745 C TYR A 47 -5.666 5.748 2.727 1.00 0.00 C ATOM 746 O TYR A 47 -5.420 4.561 2.860 1.00 0.00 O ATOM 747 CB TYR A 47 -3.432 6.902 2.992 1.00 0.00 C ATOM 748 CG TYR A 47 -3.504 7.157 1.506 1.00 0.00 C ATOM 749 CD1 TYR A 47 -3.738 8.448 1.025 1.00 0.00 C ATOM 750 CD2 TYR A 47 -3.355 6.088 0.620 1.00 0.00 C ATOM 751 CE1 TYR A 47 -3.825 8.669 -0.354 1.00 0.00 C ATOM 752 CE2 TYR A 47 -3.438 6.310 -0.759 1.00 0.00 C ATOM 753 CZ TYR A 47 -3.675 7.599 -1.245 1.00 0.00 C ATOM 754 OH TYR A 47 -3.765 7.809 -2.606 1.00 0.00 O ATOM 0 H TYR A 47 -4.008 6.221 5.354 1.00 0.00 H new ATOM 0 HA TYR A 47 -5.343 7.788 3.356 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.892 7.705 3.495 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.893 5.977 3.198 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.851 9.272 1.715 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.176 5.092 0.998 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -4.008 9.664 -0.731 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -3.319 5.486 -1.447 1.00 0.00 H new ATOM 0 HH TYR A 47 -3.636 6.960 -3.077 1.00 0.00 H new ATOM 764 N HIS A 48 -6.600 6.200 1.922 1.00 0.00 N ATOM 765 CA HIS A 48 -7.455 5.299 1.090 1.00 0.00 C ATOM 766 C HIS A 48 -7.827 6.003 -0.229 1.00 0.00 C ATOM 767 O HIS A 48 -8.338 7.109 -0.184 1.00 0.00 O ATOM 768 CB HIS A 48 -8.726 4.953 1.879 1.00 0.00 C ATOM 769 CG HIS A 48 -9.515 3.879 1.173 1.00 0.00 C ATOM 770 ND1 HIS A 48 -10.259 4.132 0.031 1.00 0.00 N ATOM 771 CD2 HIS A 48 -9.683 2.541 1.438 1.00 0.00 C ATOM 772 CE1 HIS A 48 -10.834 2.977 -0.345 1.00 0.00 C ATOM 773 NE2 HIS A 48 -10.517 1.974 0.477 1.00 0.00 N ATOM 0 H HIS A 48 -6.809 7.191 1.806 1.00 0.00 H new ATOM 0 HA HIS A 48 -6.910 4.385 0.855 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -8.458 4.616 2.880 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -9.341 5.845 1.997 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -9.236 2.010 2.266 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -11.475 2.873 -1.208 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -10.820 1.002 0.415 1.00 0.00 H new ATOM 781 N PRO A 49 -7.575 5.362 -1.354 1.00 0.00 N ATOM 782 CA PRO A 49 -7.891 5.922 -2.701 1.00 0.00 C ATOM 783 C PRO A 49 -9.386 5.733 -3.010 1.00 0.00 C ATOM 784 O PRO A 49 -9.878 4.615 -3.046 1.00 0.00 O ATOM 785 CB PRO A 49 -7.000 5.110 -3.645 1.00 0.00 C ATOM 786 CG PRO A 49 -6.718 3.779 -2.934 1.00 0.00 C ATOM 787 CD PRO A 49 -6.950 4.012 -1.436 1.00 0.00 C ATOM 0 HA PRO A 49 -7.705 6.992 -2.790 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -7.497 4.943 -4.601 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -6.072 5.642 -3.857 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -7.376 2.995 -3.309 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -5.695 3.452 -3.119 1.00 0.00 H new ATOM 0 HD2 PRO A 49 -7.602 3.248 -1.013 1.00 0.00 H new ATOM 0 HD3 PRO A 49 -6.013 3.975 -0.880 1.00 0.00 H new ATOM 795 N ASN A 50 -10.102 6.815 -3.229 1.00 0.00 N ATOM 796 CA ASN A 50 -11.567 6.744 -3.535 1.00 0.00 C ATOM 797 C ASN A 50 -11.811 7.007 -5.029 1.00 0.00 C ATOM 798 O ASN A 50 -11.643 8.117 -5.506 1.00 0.00 O ATOM 799 CB ASN A 50 -12.332 7.762 -2.678 1.00 0.00 C ATOM 800 CG ASN A 50 -12.089 7.489 -1.189 1.00 0.00 C ATOM 801 OD1 ASN A 50 -11.456 8.276 -0.513 1.00 0.00 O ATOM 802 ND2 ASN A 50 -12.558 6.404 -0.634 1.00 0.00 N ATOM 0 H ASN A 50 -9.723 7.762 -3.207 1.00 0.00 H new ATOM 0 HA ASN A 50 -11.930 5.744 -3.297 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.010 8.773 -2.927 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.398 7.704 -2.897 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -12.392 6.225 0.356 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -13.091 5.736 -1.191 1.00 0.00 H new ATOM 809 N ALA A 51 -12.202 5.977 -5.746 1.00 0.00 N ATOM 810 CA ALA A 51 -12.480 6.057 -7.205 1.00 0.00 C ATOM 811 C ALA A 51 -13.648 7.011 -7.490 1.00 0.00 C ATOM 812 O ALA A 51 -14.594 7.087 -6.724 1.00 0.00 O ATOM 813 CB ALA A 51 -12.810 4.669 -7.763 1.00 0.00 C ATOM 0 H ALA A 51 -12.343 5.046 -5.353 1.00 0.00 H new ATOM 0 HA ALA A 51 -11.584 6.441 -7.694 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -13.011 4.745 -8.832 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -11.965 4.001 -7.599 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -13.690 4.273 -7.256 1.00 0.00 H new ATOM 819 N VAL A 52 -13.538 7.711 -8.595 1.00 0.00 N ATOM 820 CA VAL A 52 -14.542 8.709 -9.094 1.00 0.00 C ATOM 821 C VAL A 52 -15.118 9.582 -7.964 1.00 0.00 C ATOM 822 O VAL A 52 -16.175 9.328 -7.409 1.00 0.00 O ATOM 823 CB VAL A 52 -15.610 8.006 -9.954 1.00 0.00 C ATOM 824 CG1 VAL A 52 -16.307 6.853 -9.222 1.00 0.00 C ATOM 825 CG2 VAL A 52 -16.668 9.004 -10.443 1.00 0.00 C ATOM 0 H VAL A 52 -12.732 7.622 -9.214 1.00 0.00 H new ATOM 0 HA VAL A 52 -14.032 9.419 -9.745 1.00 0.00 H new ATOM 0 HB VAL A 52 -15.075 7.585 -10.805 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -17.048 6.399 -9.880 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -15.568 6.104 -8.936 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -16.801 7.235 -8.329 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -17.409 8.481 -11.047 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -17.158 9.464 -9.585 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -16.189 9.777 -11.044 1.00 0.00 H new ATOM 835 N ALA A 53 -14.385 10.621 -7.643 1.00 0.00 N ATOM 836 CA ALA A 53 -14.778 11.588 -6.568 1.00 0.00 C ATOM 837 C ALA A 53 -14.436 13.030 -6.973 1.00 0.00 C ATOM 838 O ALA A 53 -13.597 13.248 -7.834 1.00 0.00 O ATOM 839 CB ALA A 53 -14.028 11.237 -5.279 1.00 0.00 C ATOM 0 H ALA A 53 -13.500 10.846 -8.098 1.00 0.00 H new ATOM 0 HA ALA A 53 -15.855 11.517 -6.414 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -14.309 11.937 -4.492 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -14.286 10.223 -4.972 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -12.954 11.301 -5.454 1.00 0.00 H new ATOM 845 N ALA A 54 -15.083 13.995 -6.351 1.00 0.00 N ATOM 846 CA ALA A 54 -14.844 15.441 -6.645 1.00 0.00 C ATOM 847 C ALA A 54 -13.349 15.757 -6.480 1.00 0.00 C ATOM 848 O ALA A 54 -12.816 15.677 -5.385 1.00 0.00 O ATOM 849 CB ALA A 54 -15.683 16.316 -5.706 1.00 0.00 C ATOM 0 H ALA A 54 -15.786 13.829 -5.631 1.00 0.00 H new ATOM 0 HA ALA A 54 -15.142 15.655 -7.672 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -15.501 17.367 -5.929 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -16.740 16.093 -5.848 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -15.405 16.111 -4.672 1.00 0.00 H new ATOM 855 N GLY A 55 -12.688 16.102 -7.562 1.00 0.00 N ATOM 856 CA GLY A 55 -11.227 16.424 -7.528 1.00 0.00 C ATOM 857 C GLY A 55 -10.412 15.257 -8.101 1.00 0.00 C ATOM 858 O GLY A 55 -9.422 15.490 -8.772 1.00 0.00 O ATOM 0 H GLY A 55 -13.112 16.175 -8.487 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -11.033 17.329 -8.104 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -10.916 16.626 -6.503 1.00 0.00 H new ATOM 862 N LEU A 56 -10.813 14.026 -7.849 1.00 0.00 N ATOM 863 CA LEU A 56 -10.088 12.821 -8.363 1.00 0.00 C ATOM 864 C LEU A 56 -10.676 12.337 -9.709 1.00 0.00 C ATOM 865 O LEU A 56 -10.628 11.154 -10.007 1.00 0.00 O ATOM 866 CB LEU A 56 -10.192 11.727 -7.286 1.00 0.00 C ATOM 867 CG LEU A 56 -8.816 11.399 -6.696 1.00 0.00 C ATOM 868 CD1 LEU A 56 -8.991 10.467 -5.495 1.00 0.00 C ATOM 869 CD2 LEU A 56 -7.939 10.702 -7.745 1.00 0.00 C ATOM 0 H LEU A 56 -11.638 13.806 -7.291 1.00 0.00 H new ATOM 0 HA LEU A 56 -9.044 13.067 -8.557 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -10.862 12.057 -6.492 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -10.629 10.827 -7.719 1.00 0.00 H new ATOM 0 HG LEU A 56 -8.335 12.327 -6.386 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -8.014 10.231 -5.072 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -9.604 10.958 -4.740 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -9.479 9.547 -5.817 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.965 10.475 -7.312 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -8.419 9.777 -8.064 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -7.810 11.359 -8.605 1.00 0.00 H new ATOM 881 N ARG A 57 -11.223 13.224 -10.522 1.00 0.00 N ATOM 882 CA ARG A 57 -11.815 12.838 -11.846 1.00 0.00 C ATOM 883 C ARG A 57 -10.717 12.363 -12.810 1.00 0.00 C ATOM 884 O ARG A 57 -10.879 11.333 -13.443 1.00 0.00 O ATOM 885 CB ARG A 57 -12.559 14.031 -12.468 1.00 0.00 C ATOM 886 CG ARG A 57 -13.914 14.231 -11.778 1.00 0.00 C ATOM 887 CD ARG A 57 -14.682 15.377 -12.450 1.00 0.00 C ATOM 888 NE ARG A 57 -15.371 14.896 -13.687 1.00 0.00 N ATOM 889 CZ ARG A 57 -15.648 15.734 -14.655 1.00 0.00 C ATOM 890 NH1 ARG A 57 -14.743 15.982 -15.568 1.00 0.00 N ATOM 891 NH2 ARG A 57 -16.820 16.311 -14.697 1.00 0.00 N ATOM 0 H ARG A 57 -11.282 14.221 -10.313 1.00 0.00 H new ATOM 0 HA ARG A 57 -12.519 12.023 -11.677 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -11.957 14.934 -12.371 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -12.708 13.860 -13.534 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -14.497 13.312 -11.831 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -13.764 14.453 -10.722 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -15.415 15.787 -11.755 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -13.994 16.185 -12.701 1.00 0.00 H new ATOM 0 HE ARG A 57 -15.626 13.913 -13.777 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -13.833 15.524 -15.521 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -14.948 16.633 -16.326 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -17.514 16.108 -13.978 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -17.040 16.964 -15.449 1.00 0.00 H new ATOM 905 N LEU A 58 -9.631 13.107 -12.904 1.00 0.00 N ATOM 906 CA LEU A 58 -8.472 12.787 -13.795 1.00 0.00 C ATOM 907 C LEU A 58 -8.874 12.948 -15.269 1.00 0.00 C ATOM 908 O LEU A 58 -9.570 12.112 -15.817 1.00 0.00 O ATOM 909 CB LEU A 58 -7.948 11.373 -13.508 1.00 0.00 C ATOM 910 CG LEU A 58 -6.427 11.411 -13.344 1.00 0.00 C ATOM 911 CD1 LEU A 58 -5.952 10.143 -12.630 1.00 0.00 C ATOM 912 CD2 LEU A 58 -5.760 11.495 -14.722 1.00 0.00 C ATOM 0 H LEU A 58 -9.503 13.965 -12.368 1.00 0.00 H new ATOM 0 HA LEU A 58 -7.663 13.488 -13.589 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -8.411 10.980 -12.603 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -8.219 10.702 -14.323 1.00 0.00 H new ATOM 0 HG LEU A 58 -6.155 12.286 -12.753 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.868 10.174 -12.515 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -6.419 10.082 -11.647 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.230 9.268 -13.218 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -4.677 11.522 -14.601 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.037 10.623 -15.314 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.091 12.400 -15.232 1.00 0.00 H new ATOM 924 N GLN A 59 -8.425 14.029 -15.879 1.00 0.00 N ATOM 925 CA GLN A 59 -8.706 14.368 -17.310 1.00 0.00 C ATOM 926 C GLN A 59 -10.172 14.814 -17.483 1.00 0.00 C ATOM 927 O GLN A 59 -10.382 16.011 -17.616 1.00 0.00 O ATOM 928 CB GLN A 59 -8.339 13.174 -18.208 1.00 0.00 C ATOM 929 CG GLN A 59 -8.101 13.635 -19.648 1.00 0.00 C ATOM 930 CD GLN A 59 -7.668 12.437 -20.497 1.00 0.00 C ATOM 931 OE1 GLN A 59 -6.511 12.310 -20.848 1.00 0.00 O ATOM 932 NE2 GLN A 59 -8.548 11.539 -20.849 1.00 0.00 N ATOM 0 H GLN A 59 -7.844 14.723 -15.409 1.00 0.00 H new ATOM 0 HA GLN A 59 -8.086 15.211 -17.617 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -7.443 12.685 -17.824 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -9.140 12.435 -18.185 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -9.011 14.075 -20.056 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -7.334 14.409 -19.672 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -9.521 11.637 -20.559 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -8.262 10.739 -21.414 1.00 0.00 H new TER 941 GLN A 59