USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 485 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 39 THR OG1 : rot 180:sc=-0.00155 USER MOD Set 1.2: A 40 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 16 SER OG : rot 160:sc= 1.01 USER MOD Set 2.2: A 20 LYS NZ :NH3+ 159:sc= 1.07 (180deg=0) USER MOD Set 2.3: A 33 TYR OH : rot 123:sc= 2.03 USER MOD Set 3.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 32 HIS : no HD1:sc= -0.0641 X(o=-0.064,f=0) USER MOD Single : A 1 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0539) USER MOD Single : A 4 GLN : amide:sc= 0.62 K(o=0.62,f=-4.7!) USER MOD Single : A 12 LYS NZ :NH3+ -165:sc= -0.334 (180deg=-0.471) USER MOD Single : A 13 ASN : amide:sc= 0.208 K(o=0.21,f=-1.5!) USER MOD Single : A 25 ASN : amide:sc= 0.826 K(o=0.83,f=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0.00679 USER MOD Single : A 28 LYS NZ :NH3+ -157:sc= 0.0608 (180deg=0.00333) USER MOD Single : A 34 LYS NZ :NH3+ 160:sc= -0.0234 (180deg=-0.294) USER MOD Single : A 36 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 MET CE :methyl -170:sc=-0.00716 (180deg=-0.195) USER MOD Single : A 44 LYS NZ :NH3+ 158:sc= -0.0348 (180deg=-0.327) USER MOD Single : A 49 THR OG1 : rot -87:sc= 0.315 USER MOD Single : A 50 MET CE :methyl -172:sc= 0 (180deg=-0.0197) USER MOD Single : A 51 LYS NZ :NH3+ 143:sc= 0.777 (180deg=0.476) USER MOD Single : A 52 LYS NZ :NH3+ 150:sc= 0.95 (180deg=-0.457!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -12.710 17.661 -2.685 1.00 0.00 N ATOM 2 CA ARG A 1 -11.998 17.224 -1.471 1.00 0.00 C ATOM 3 C ARG A 1 -10.740 16.439 -1.854 1.00 0.00 C ATOM 4 O ARG A 1 -10.677 15.231 -1.642 1.00 0.00 O ATOM 5 CB ARG A 1 -12.935 16.380 -0.589 1.00 0.00 C ATOM 6 CG ARG A 1 -12.267 16.072 0.761 1.00 0.00 C ATOM 7 CD ARG A 1 -13.303 15.497 1.737 1.00 0.00 C ATOM 8 NE ARG A 1 -14.080 14.407 1.123 1.00 0.00 N ATOM 9 CZ ARG A 1 -13.601 13.161 0.940 1.00 0.00 C ATOM 10 NH1 ARG A 1 -12.350 12.851 1.305 1.00 0.00 N ATOM 11 NH2 ARG A 1 -14.380 12.224 0.387 1.00 0.00 N ATOM 0 H1 ARG A 1 -13.562 18.193 -2.415 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.087 18.270 -3.253 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.984 16.829 -3.245 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.689 18.098 -0.898 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -13.871 16.915 -0.425 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -13.185 15.450 -1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -11.453 15.361 0.620 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -11.829 16.980 1.175 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -12.797 15.127 2.629 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -13.979 16.289 2.060 1.00 0.00 H new ATOM 0 HE ARG A 1 -15.033 14.606 0.820 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -11.751 13.561 1.726 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -11.997 11.905 1.162 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -15.333 12.454 0.106 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -14.021 11.280 0.247 1.00 0.00 H new ATOM 27 N LYS A 2 -9.742 17.144 -2.422 1.00 0.00 N ATOM 28 CA LYS A 2 -8.475 16.541 -2.843 1.00 0.00 C ATOM 29 C LYS A 2 -8.732 15.210 -3.568 1.00 0.00 C ATOM 30 O LYS A 2 -9.193 15.207 -4.712 1.00 0.00 O ATOM 31 CB LYS A 2 -7.564 16.346 -1.616 1.00 0.00 C ATOM 32 CG LYS A 2 -7.124 17.704 -1.047 1.00 0.00 C ATOM 33 CD LYS A 2 -6.185 18.413 -2.034 1.00 0.00 C ATOM 34 CE LYS A 2 -5.314 19.432 -1.290 1.00 0.00 C ATOM 35 NZ LYS A 2 -6.134 20.474 -0.645 1.00 0.00 N ATOM 0 H LYS A 2 -9.798 18.147 -2.599 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.970 17.206 -3.544 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.093 15.779 -0.850 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.687 15.762 -1.896 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -7.998 18.326 -0.854 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.618 17.560 -0.092 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -5.553 17.681 -2.537 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.768 18.915 -2.806 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -4.716 18.920 -0.536 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.618 19.896 -1.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -5.517 21.235 -0.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.808 20.863 -1.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -6.657 20.060 0.153 1.00 0.00 H new ATOM 49 N ARG A 3 -8.433 14.086 -2.898 1.00 0.00 N ATOM 50 CA ARG A 3 -8.643 12.761 -3.456 1.00 0.00 C ATOM 51 C ARG A 3 -9.016 11.806 -2.326 1.00 0.00 C ATOM 52 O ARG A 3 -8.516 11.941 -1.210 1.00 0.00 O ATOM 53 CB ARG A 3 -7.361 12.294 -4.165 1.00 0.00 C ATOM 54 CG ARG A 3 -7.712 11.309 -5.293 1.00 0.00 C ATOM 55 CD ARG A 3 -7.676 12.021 -6.652 1.00 0.00 C ATOM 56 NE ARG A 3 -8.425 13.287 -6.616 1.00 0.00 N ATOM 57 CZ ARG A 3 -8.794 13.960 -7.717 1.00 0.00 C ATOM 58 NH1 ARG A 3 -8.491 13.489 -8.935 1.00 0.00 N ATOM 59 NH2 ARG A 3 -9.466 15.109 -7.591 1.00 0.00 N ATOM 0 H ARG A 3 -8.040 14.081 -1.957 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.451 12.780 -4.187 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -6.828 13.153 -4.574 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -6.693 11.816 -3.449 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -7.007 10.478 -5.292 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -8.702 10.887 -5.122 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.642 12.217 -6.934 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -8.097 11.369 -7.417 1.00 0.00 H new ATOM 0 HE ARG A 3 -8.677 13.674 -5.706 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -7.977 12.613 -9.030 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -8.775 14.006 -9.767 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -9.694 15.467 -6.664 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -9.750 15.627 -8.422 1.00 0.00 H new ATOM 73 N GLN A 4 -9.896 10.843 -2.615 1.00 0.00 N ATOM 74 CA GLN A 4 -10.331 9.877 -1.622 1.00 0.00 C ATOM 75 C GLN A 4 -9.176 8.931 -1.288 1.00 0.00 C ATOM 76 O GLN A 4 -8.368 8.601 -2.156 1.00 0.00 O ATOM 77 CB GLN A 4 -11.545 9.110 -2.171 1.00 0.00 C ATOM 78 CG GLN A 4 -12.069 8.102 -1.137 1.00 0.00 C ATOM 79 CD GLN A 4 -12.385 8.774 0.196 1.00 0.00 C ATOM 80 OE1 GLN A 4 -12.919 9.883 0.229 1.00 0.00 O ATOM 81 NE2 GLN A 4 -12.052 8.105 1.298 1.00 0.00 N ATOM 0 H GLN A 4 -10.318 10.718 -3.535 1.00 0.00 H new ATOM 0 HA GLN A 4 -10.627 10.382 -0.703 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -12.336 9.813 -2.433 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -11.267 8.587 -3.086 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -12.967 7.618 -1.523 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -11.326 7.319 -0.983 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -11.611 7.188 1.224 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -12.238 8.509 2.216 1.00 0.00 H new ATOM 90 N ALA A 5 -9.102 8.504 -0.020 1.00 0.00 N ATOM 91 CA ALA A 5 -8.050 7.609 0.439 1.00 0.00 C ATOM 92 C ALA A 5 -8.212 6.226 -0.198 1.00 0.00 C ATOM 93 O ALA A 5 -9.186 5.968 -0.906 1.00 0.00 O ATOM 94 CB ALA A 5 -8.110 7.510 1.964 1.00 0.00 C ATOM 0 H ALA A 5 -9.768 8.771 0.705 1.00 0.00 H new ATOM 0 HA ALA A 5 -7.079 8.004 0.142 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -7.325 6.841 2.316 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -7.966 8.499 2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -9.082 7.119 2.265 1.00 0.00 H new ATOM 100 N TRP A 6 -7.245 5.339 0.057 1.00 0.00 N ATOM 101 CA TRP A 6 -7.264 3.989 -0.488 1.00 0.00 C ATOM 102 C TRP A 6 -8.417 3.195 0.127 1.00 0.00 C ATOM 103 O TRP A 6 -8.975 3.593 1.152 1.00 0.00 O ATOM 104 CB TRP A 6 -5.929 3.301 -0.182 1.00 0.00 C ATOM 105 CG TRP A 6 -4.735 3.818 -0.930 1.00 0.00 C ATOM 106 CD1 TRP A 6 -4.582 5.052 -1.450 1.00 0.00 C ATOM 107 CD2 TRP A 6 -3.492 3.120 -1.233 1.00 0.00 C ATOM 108 NE1 TRP A 6 -3.350 5.186 -2.044 1.00 0.00 N ATOM 109 CE2 TRP A 6 -2.625 4.016 -1.936 1.00 0.00 C ATOM 110 CE3 TRP A 6 -2.994 1.822 -0.973 1.00 0.00 C ATOM 111 CZ2 TRP A 6 -1.346 3.644 -2.353 1.00 0.00 C ATOM 112 CZ3 TRP A 6 -1.707 1.443 -1.403 1.00 0.00 C ATOM 113 CH2 TRP A 6 -0.891 2.351 -2.097 1.00 0.00 C ATOM 0 H TRP A 6 -6.435 5.540 0.643 1.00 0.00 H new ATOM 0 HA TRP A 6 -7.408 4.034 -1.568 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.732 3.394 0.886 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -6.034 2.237 -0.396 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -5.328 5.832 -1.406 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.017 6.034 -2.502 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.608 1.113 -0.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -0.714 4.351 -2.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.345 0.446 -1.197 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.090 2.048 -2.433 1.00 0.00 H new ATOM 124 N LEU A 7 -8.767 2.067 -0.499 1.00 0.00 N ATOM 125 CA LEU A 7 -9.839 1.215 -0.010 1.00 0.00 C ATOM 126 C LEU A 7 -9.359 0.437 1.216 1.00 0.00 C ATOM 127 O LEU A 7 -8.157 0.360 1.480 1.00 0.00 O ATOM 128 CB LEU A 7 -10.280 0.251 -1.118 1.00 0.00 C ATOM 129 CG LEU A 7 -10.776 1.026 -2.351 1.00 0.00 C ATOM 130 CD1 LEU A 7 -11.027 0.040 -3.494 1.00 0.00 C ATOM 131 CD2 LEU A 7 -12.078 1.763 -2.023 1.00 0.00 C ATOM 0 H LEU A 7 -8.317 1.727 -1.349 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.691 1.831 0.277 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.447 -0.393 -1.399 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.074 -0.398 -0.747 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.020 1.755 -2.645 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.379 0.582 -4.372 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.100 -0.480 -3.736 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.781 -0.686 -3.189 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.419 2.308 -2.903 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.839 1.042 -1.725 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.903 2.464 -1.207 1.00 0.00 H new ATOM 143 N TRP A 8 -10.306 -0.139 1.963 1.00 0.00 N ATOM 144 CA TRP A 8 -9.994 -0.904 3.161 1.00 0.00 C ATOM 145 C TRP A 8 -9.062 -2.070 2.820 1.00 0.00 C ATOM 146 O TRP A 8 -8.096 -2.324 3.537 1.00 0.00 O ATOM 147 CB TRP A 8 -11.298 -1.419 3.785 1.00 0.00 C ATOM 148 CG TRP A 8 -12.041 -2.421 2.951 1.00 0.00 C ATOM 149 CD1 TRP A 8 -12.951 -2.136 2.004 1.00 0.00 C ATOM 150 CD2 TRP A 8 -11.943 -3.879 2.962 1.00 0.00 C ATOM 151 NE1 TRP A 8 -13.431 -3.282 1.417 1.00 0.00 N ATOM 152 CE2 TRP A 8 -12.839 -4.401 1.976 1.00 0.00 C ATOM 153 CE3 TRP A 8 -11.186 -4.820 3.699 1.00 0.00 C ATOM 154 CZ2 TRP A 8 -12.976 -5.772 1.739 1.00 0.00 C ATOM 155 CZ3 TRP A 8 -11.321 -6.204 3.462 1.00 0.00 C ATOM 156 CH2 TRP A 8 -12.214 -6.677 2.486 1.00 0.00 C ATOM 0 H TRP A 8 -11.302 -0.085 1.751 1.00 0.00 H new ATOM 0 HA TRP A 8 -9.483 -0.262 3.879 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -11.069 -1.869 4.751 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -11.953 -0.569 3.977 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -13.264 -1.137 1.739 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -14.127 -3.305 0.672 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -10.495 -4.474 4.454 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -13.663 -6.129 0.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -10.733 -6.906 4.035 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -12.312 -7.738 2.312 1.00 0.00 H new ATOM 167 N GLU A 9 -9.362 -2.780 1.725 1.00 0.00 N ATOM 168 CA GLU A 9 -8.571 -3.925 1.303 1.00 0.00 C ATOM 169 C GLU A 9 -7.179 -3.477 0.859 1.00 0.00 C ATOM 170 O GLU A 9 -6.198 -4.146 1.156 1.00 0.00 O ATOM 171 CB GLU A 9 -9.308 -4.673 0.181 1.00 0.00 C ATOM 172 CG GLU A 9 -9.480 -3.779 -1.054 1.00 0.00 C ATOM 173 CD GLU A 9 -10.543 -4.346 -1.984 1.00 0.00 C ATOM 174 OE1 GLU A 9 -11.732 -4.052 -1.731 1.00 0.00 O ATOM 175 OE2 GLU A 9 -10.148 -5.065 -2.928 1.00 0.00 O ATOM 0 H GLU A 9 -10.154 -2.573 1.117 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.441 -4.608 2.143 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.751 -5.570 -0.090 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -10.285 -4.999 0.537 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -9.760 -2.772 -0.744 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -8.531 -3.697 -1.585 1.00 0.00 H new ATOM 182 N GLU A 10 -7.094 -2.343 0.155 1.00 0.00 N ATOM 183 CA GLU A 10 -5.820 -1.819 -0.315 1.00 0.00 C ATOM 184 C GLU A 10 -4.936 -1.461 0.882 1.00 0.00 C ATOM 185 O GLU A 10 -3.748 -1.781 0.897 1.00 0.00 O ATOM 186 CB GLU A 10 -6.073 -0.596 -1.196 1.00 0.00 C ATOM 187 CG GLU A 10 -6.784 -1.023 -2.485 1.00 0.00 C ATOM 188 CD GLU A 10 -7.082 0.178 -3.371 1.00 0.00 C ATOM 189 OE1 GLU A 10 -7.340 1.264 -2.802 1.00 0.00 O ATOM 190 OE2 GLU A 10 -7.043 -0.005 -4.606 1.00 0.00 O ATOM 0 H GLU A 10 -7.900 -1.773 -0.100 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.302 -2.574 -0.907 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.681 0.131 -0.658 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.129 -0.107 -1.435 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.162 -1.734 -3.028 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.713 -1.536 -2.238 1.00 0.00 H new ATOM 197 N ASP A 11 -5.518 -0.801 1.889 1.00 0.00 N ATOM 198 CA ASP A 11 -4.786 -0.432 3.090 1.00 0.00 C ATOM 199 C ASP A 11 -4.296 -1.697 3.798 1.00 0.00 C ATOM 200 O ASP A 11 -3.129 -1.787 4.182 1.00 0.00 O ATOM 201 CB ASP A 11 -5.695 0.384 4.008 1.00 0.00 C ATOM 202 CG ASP A 11 -4.997 0.683 5.325 1.00 0.00 C ATOM 203 OD1 ASP A 11 -4.054 1.502 5.293 1.00 0.00 O ATOM 204 OD2 ASP A 11 -5.417 0.087 6.341 1.00 0.00 O ATOM 0 H ASP A 11 -6.497 -0.514 1.889 1.00 0.00 H new ATOM 0 HA ASP A 11 -3.921 0.176 2.826 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -5.973 1.317 3.518 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.618 -0.165 4.196 1.00 0.00 H new ATOM 209 N LYS A 12 -5.195 -2.674 3.964 1.00 0.00 N ATOM 210 CA LYS A 12 -4.862 -3.936 4.609 1.00 0.00 C ATOM 211 C LYS A 12 -3.716 -4.613 3.860 1.00 0.00 C ATOM 212 O LYS A 12 -2.771 -5.102 4.478 1.00 0.00 O ATOM 213 CB LYS A 12 -6.105 -4.836 4.623 1.00 0.00 C ATOM 214 CG LYS A 12 -5.997 -5.862 5.757 1.00 0.00 C ATOM 215 CD LYS A 12 -6.363 -5.203 7.096 1.00 0.00 C ATOM 216 CE LYS A 12 -7.828 -5.498 7.450 1.00 0.00 C ATOM 217 NZ LYS A 12 -8.748 -4.945 6.442 1.00 0.00 N ATOM 0 H LYS A 12 -6.165 -2.607 3.655 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.542 -3.755 5.635 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.001 -4.230 4.754 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.204 -5.348 3.666 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.662 -6.703 5.562 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.984 -6.261 5.803 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.709 -5.576 7.884 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.206 -4.126 7.034 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.975 -6.575 7.527 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.060 -5.074 8.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.715 -4.933 6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.458 -3.975 6.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.722 -5.536 5.587 1.00 0.00 H new ATOM 231 N ASN A 13 -3.808 -4.634 2.527 1.00 0.00 N ATOM 232 CA ASN A 13 -2.792 -5.239 1.681 1.00 0.00 C ATOM 233 C ASN A 13 -1.440 -4.577 1.930 1.00 0.00 C ATOM 234 O ASN A 13 -0.430 -5.263 2.053 1.00 0.00 O ATOM 235 CB ASN A 13 -3.190 -5.084 0.205 1.00 0.00 C ATOM 236 CG ASN A 13 -4.329 -6.026 -0.183 1.00 0.00 C ATOM 237 OD1 ASN A 13 -4.818 -6.794 0.644 1.00 0.00 O ATOM 238 ND2 ASN A 13 -4.751 -5.965 -1.447 1.00 0.00 N ATOM 0 H ASN A 13 -4.590 -4.231 2.011 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.712 -6.299 1.921 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.492 -4.054 0.017 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.324 -5.283 -0.427 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.509 -6.571 -1.761 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.316 -5.312 -2.099 1.00 0.00 H new ATOM 245 N LEU A 14 -1.424 -3.241 1.999 1.00 0.00 N ATOM 246 CA LEU A 14 -0.196 -2.490 2.213 1.00 0.00 C ATOM 247 C LEU A 14 0.424 -2.879 3.553 1.00 0.00 C ATOM 248 O LEU A 14 1.577 -3.299 3.604 1.00 0.00 O ATOM 249 CB LEU A 14 -0.512 -0.984 2.152 1.00 0.00 C ATOM 250 CG LEU A 14 0.724 -0.141 2.517 1.00 0.00 C ATOM 251 CD1 LEU A 14 1.842 -0.369 1.498 1.00 0.00 C ATOM 252 CD2 LEU A 14 0.337 1.339 2.510 1.00 0.00 C ATOM 0 H LEU A 14 -2.258 -2.660 1.908 1.00 0.00 H new ATOM 0 HA LEU A 14 0.529 -2.724 1.434 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -0.852 -0.721 1.150 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.328 -0.753 2.836 1.00 0.00 H new ATOM 0 HG LEU A 14 1.077 -0.436 3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.709 0.233 1.769 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.120 -1.423 1.492 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.495 -0.080 0.506 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.207 1.944 2.768 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.018 1.618 1.518 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.454 1.512 3.240 1.00 0.00 H new ATOM 264 N ARG A 15 -0.344 -2.733 4.635 1.00 0.00 N ATOM 265 CA ARG A 15 0.133 -3.042 5.976 1.00 0.00 C ATOM 266 C ARG A 15 0.658 -4.482 6.049 1.00 0.00 C ATOM 267 O ARG A 15 1.762 -4.715 6.539 1.00 0.00 O ATOM 268 CB ARG A 15 -1.014 -2.827 6.972 1.00 0.00 C ATOM 269 CG ARG A 15 -1.327 -1.328 7.090 1.00 0.00 C ATOM 270 CD ARG A 15 -2.789 -1.127 7.496 1.00 0.00 C ATOM 271 NE ARG A 15 -3.054 -1.696 8.822 1.00 0.00 N ATOM 272 CZ ARG A 15 -4.240 -1.580 9.444 1.00 0.00 C ATOM 273 NH1 ARG A 15 -5.254 -0.931 8.855 1.00 0.00 N ATOM 274 NH2 ARG A 15 -4.408 -2.115 10.659 1.00 0.00 N ATOM 0 H ARG A 15 -1.307 -2.399 4.602 1.00 0.00 H new ATOM 0 HA ARG A 15 0.961 -2.380 6.229 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.901 -3.368 6.642 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.741 -3.229 7.948 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.670 -0.868 7.828 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.134 -0.832 6.139 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.025 -0.063 7.500 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.442 -1.595 6.759 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.304 -2.202 9.293 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.128 -0.522 7.929 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -6.151 -0.847 9.332 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -3.638 -2.609 11.110 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.306 -2.029 11.134 1.00 0.00 H new ATOM 288 N SER A 16 -0.138 -5.443 5.571 1.00 0.00 N ATOM 289 CA SER A 16 0.226 -6.855 5.622 1.00 0.00 C ATOM 290 C SER A 16 1.483 -7.132 4.791 1.00 0.00 C ATOM 291 O SER A 16 2.461 -7.669 5.309 1.00 0.00 O ATOM 292 CB SER A 16 -0.952 -7.692 5.111 1.00 0.00 C ATOM 293 OG SER A 16 -0.631 -9.066 5.191 1.00 0.00 O ATOM 0 H SER A 16 -1.045 -5.262 5.142 1.00 0.00 H new ATOM 0 HA SER A 16 0.450 -7.128 6.653 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.843 -7.482 5.702 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.182 -7.422 4.080 1.00 0.00 H new ATOM 0 HG SER A 16 -1.455 -9.596 5.178 1.00 0.00 H new ATOM 299 N GLY A 17 1.447 -6.778 3.503 1.00 0.00 N ATOM 300 CA GLY A 17 2.554 -7.028 2.593 1.00 0.00 C ATOM 301 C GLY A 17 3.853 -6.423 3.114 1.00 0.00 C ATOM 302 O GLY A 17 4.889 -7.085 3.107 1.00 0.00 O ATOM 0 H GLY A 17 0.650 -6.312 3.069 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.680 -8.102 2.458 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.323 -6.609 1.614 1.00 0.00 H new ATOM 306 N VAL A 18 3.802 -5.168 3.558 1.00 0.00 N ATOM 307 CA VAL A 18 4.985 -4.480 4.052 1.00 0.00 C ATOM 308 C VAL A 18 5.564 -5.205 5.267 1.00 0.00 C ATOM 309 O VAL A 18 6.773 -5.389 5.353 1.00 0.00 O ATOM 310 CB VAL A 18 4.620 -3.035 4.402 1.00 0.00 C ATOM 311 CG1 VAL A 18 5.741 -2.403 5.227 1.00 0.00 C ATOM 312 CG2 VAL A 18 4.430 -2.235 3.111 1.00 0.00 C ATOM 0 H VAL A 18 2.949 -4.609 3.584 1.00 0.00 H new ATOM 0 HA VAL A 18 5.749 -4.476 3.275 1.00 0.00 H new ATOM 0 HB VAL A 18 3.697 -3.027 4.982 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.476 -1.375 5.473 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.881 -2.972 6.146 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.666 -2.411 4.651 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.170 -1.205 3.356 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.355 -2.248 2.535 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.629 -2.681 2.521 1.00 0.00 H new ATOM 322 N ARG A 19 4.709 -5.613 6.207 1.00 0.00 N ATOM 323 CA ARG A 19 5.163 -6.289 7.417 1.00 0.00 C ATOM 324 C ARG A 19 5.726 -7.685 7.103 1.00 0.00 C ATOM 325 O ARG A 19 6.256 -8.341 7.998 1.00 0.00 O ATOM 326 CB ARG A 19 3.998 -6.382 8.406 1.00 0.00 C ATOM 327 CG ARG A 19 3.760 -5.010 9.043 1.00 0.00 C ATOM 328 CD ARG A 19 2.574 -5.085 10.004 1.00 0.00 C ATOM 329 NE ARG A 19 2.349 -3.787 10.654 1.00 0.00 N ATOM 330 CZ ARG A 19 1.507 -3.618 11.688 1.00 0.00 C ATOM 331 NH1 ARG A 19 0.787 -4.650 12.147 1.00 0.00 N ATOM 332 NH2 ARG A 19 1.388 -2.412 12.260 1.00 0.00 N ATOM 0 H ARG A 19 3.699 -5.485 6.151 1.00 0.00 H new ATOM 0 HA ARG A 19 5.972 -5.710 7.862 1.00 0.00 H new ATOM 0 HB2 ARG A 19 3.097 -6.718 7.893 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.219 -7.120 9.177 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.653 -4.687 9.578 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.566 -4.268 8.269 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.678 -5.385 9.461 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.760 -5.848 10.760 1.00 0.00 H new ATOM 0 HE ARG A 19 2.856 -2.974 10.304 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.877 -5.568 11.712 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.149 -4.518 12.932 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.935 -1.626 11.911 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.750 -2.281 13.045 1.00 0.00 H new ATOM 346 N LYS A 20 5.616 -8.138 5.843 1.00 0.00 N ATOM 347 CA LYS A 20 6.119 -9.446 5.441 1.00 0.00 C ATOM 348 C LYS A 20 7.395 -9.300 4.610 1.00 0.00 C ATOM 349 O LYS A 20 8.427 -9.872 4.953 1.00 0.00 O ATOM 350 CB LYS A 20 5.047 -10.171 4.625 1.00 0.00 C ATOM 351 CG LYS A 20 3.931 -10.665 5.547 1.00 0.00 C ATOM 352 CD LYS A 20 2.701 -11.041 4.717 1.00 0.00 C ATOM 353 CE LYS A 20 3.080 -12.068 3.643 1.00 0.00 C ATOM 354 NZ LYS A 20 1.879 -12.660 3.031 1.00 0.00 N ATOM 0 H LYS A 20 5.180 -7.609 5.088 1.00 0.00 H new ATOM 0 HA LYS A 20 6.355 -10.025 6.334 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.636 -9.499 3.871 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.490 -11.013 4.094 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.274 -11.528 6.118 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.672 -9.889 6.267 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.927 -11.451 5.366 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.284 -10.150 4.247 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.685 -11.588 2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.692 -12.854 4.086 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.124 -13.061 2.103 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.510 -13.412 3.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.153 -11.925 2.910 1.00 0.00 H new ATOM 368 N TYR A 21 7.310 -8.551 3.504 1.00 0.00 N ATOM 369 CA TYR A 21 8.427 -8.404 2.573 1.00 0.00 C ATOM 370 C TYR A 21 9.275 -7.167 2.882 1.00 0.00 C ATOM 371 O TYR A 21 10.431 -7.106 2.468 1.00 0.00 O ATOM 372 CB TYR A 21 7.868 -8.334 1.155 1.00 0.00 C ATOM 373 CG TYR A 21 7.091 -9.577 0.765 1.00 0.00 C ATOM 374 CD1 TYR A 21 7.760 -10.806 0.615 1.00 0.00 C ATOM 375 CD2 TYR A 21 5.699 -9.510 0.568 1.00 0.00 C ATOM 376 CE1 TYR A 21 7.040 -11.963 0.266 1.00 0.00 C ATOM 377 CE2 TYR A 21 4.982 -10.667 0.219 1.00 0.00 C ATOM 378 CZ TYR A 21 5.650 -11.891 0.070 1.00 0.00 C ATOM 379 OH TYR A 21 4.948 -13.011 -0.264 1.00 0.00 O ATOM 0 H TYR A 21 6.472 -8.036 3.234 1.00 0.00 H new ATOM 0 HA TYR A 21 9.087 -9.265 2.677 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.218 -7.463 1.069 1.00 0.00 H new ATOM 0 HB3 TYR A 21 8.689 -8.190 0.453 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.828 -10.861 0.768 1.00 0.00 H new ATOM 0 HD2 TYR A 21 5.182 -8.569 0.685 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.555 -12.905 0.149 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.914 -10.614 0.065 1.00 0.00 H new ATOM 0 HH TYR A 21 3.999 -12.786 -0.361 1.00 0.00 H new ATOM 389 N GLY A 22 8.715 -6.190 3.597 1.00 0.00 N ATOM 390 CA GLY A 22 9.441 -4.976 3.959 1.00 0.00 C ATOM 391 C GLY A 22 9.002 -3.806 3.082 1.00 0.00 C ATOM 392 O GLY A 22 8.562 -4.005 1.947 1.00 0.00 O ATOM 0 H GLY A 22 7.754 -6.219 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.263 -4.738 5.008 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.513 -5.140 3.847 1.00 0.00 H new ATOM 396 N GLU A 23 9.126 -2.581 3.613 1.00 0.00 N ATOM 397 CA GLU A 23 8.747 -1.373 2.888 1.00 0.00 C ATOM 398 C GLU A 23 9.858 -0.992 1.906 1.00 0.00 C ATOM 399 O GLU A 23 10.546 0.012 2.087 1.00 0.00 O ATOM 400 CB GLU A 23 8.440 -0.227 3.876 1.00 0.00 C ATOM 401 CG GLU A 23 9.458 -0.189 5.029 1.00 0.00 C ATOM 402 CD GLU A 23 9.280 1.079 5.862 1.00 0.00 C ATOM 403 OE1 GLU A 23 9.756 2.136 5.399 1.00 0.00 O ATOM 404 OE2 GLU A 23 8.664 0.969 6.951 1.00 0.00 O ATOM 0 H GLU A 23 9.489 -2.407 4.550 1.00 0.00 H new ATOM 0 HA GLU A 23 7.839 -1.561 2.316 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.453 0.725 3.346 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.435 -0.353 4.280 1.00 0.00 H new ATOM 0 HG2 GLU A 23 9.331 -1.067 5.662 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.471 -0.228 4.628 1.00 0.00 H new ATOM 411 N GLY A 24 10.024 -1.806 0.862 1.00 0.00 N ATOM 412 CA GLY A 24 11.043 -1.576 -0.149 1.00 0.00 C ATOM 413 C GLY A 24 10.829 -2.513 -1.333 1.00 0.00 C ATOM 414 O GLY A 24 10.952 -2.095 -2.484 1.00 0.00 O ATOM 0 H GLY A 24 9.456 -2.638 0.699 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.006 -0.540 -0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.033 -1.738 0.278 1.00 0.00 H new ATOM 418 N ASN A 25 10.506 -3.783 -1.049 1.00 0.00 N ATOM 419 CA ASN A 25 10.271 -4.777 -2.088 1.00 0.00 C ATOM 420 C ASN A 25 8.863 -4.603 -2.663 1.00 0.00 C ATOM 421 O ASN A 25 8.039 -5.512 -2.590 1.00 0.00 O ATOM 422 CB ASN A 25 10.454 -6.178 -1.494 1.00 0.00 C ATOM 423 CG ASN A 25 11.892 -6.393 -1.035 1.00 0.00 C ATOM 424 OD1 ASN A 25 12.801 -6.456 -1.856 1.00 0.00 O ATOM 425 ND2 ASN A 25 12.097 -6.507 0.276 1.00 0.00 N ATOM 0 H ASN A 25 10.403 -4.141 -0.099 1.00 0.00 H new ATOM 0 HA ASN A 25 10.986 -4.645 -2.900 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.776 -6.311 -0.651 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.190 -6.930 -2.238 1.00 0.00 H new ATOM 0 HD21 ASN A 25 13.041 -6.653 0.634 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.310 -6.448 0.922 1.00 0.00 H new ATOM 432 N TRP A 26 8.597 -3.427 -3.235 1.00 0.00 N ATOM 433 CA TRP A 26 7.298 -3.114 -3.814 1.00 0.00 C ATOM 434 C TRP A 26 7.042 -3.978 -5.051 1.00 0.00 C ATOM 435 O TRP A 26 5.895 -4.315 -5.345 1.00 0.00 O ATOM 436 CB TRP A 26 7.267 -1.629 -4.179 1.00 0.00 C ATOM 437 CG TRP A 26 7.674 -0.708 -3.068 1.00 0.00 C ATOM 438 CD1 TRP A 26 8.731 0.123 -3.087 1.00 0.00 C ATOM 439 CD2 TRP A 26 7.051 -0.506 -1.761 1.00 0.00 C ATOM 440 NE1 TRP A 26 8.827 0.827 -1.913 1.00 0.00 N ATOM 441 CE2 TRP A 26 7.806 0.480 -1.048 1.00 0.00 C ATOM 442 CE3 TRP A 26 5.926 -1.050 -1.100 1.00 0.00 C ATOM 443 CZ2 TRP A 26 7.464 0.899 0.240 1.00 0.00 C ATOM 444 CZ3 TRP A 26 5.575 -0.626 0.200 1.00 0.00 C ATOM 445 CH2 TRP A 26 6.341 0.346 0.867 1.00 0.00 C ATOM 0 H TRP A 26 9.277 -2.670 -3.308 1.00 0.00 H new ATOM 0 HA TRP A 26 6.512 -3.328 -3.090 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.926 -1.463 -5.031 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.259 -1.368 -4.500 1.00 0.00 H new ATOM 0 HD1 TRP A 26 9.415 0.223 -3.917 1.00 0.00 H new ATOM 0 HE1 TRP A 26 9.553 1.513 -1.707 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.327 -1.800 -1.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 8.060 1.643 0.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 4.710 -1.052 0.687 1.00 0.00 H new ATOM 0 HH2 TRP A 26 6.064 0.665 1.861 1.00 0.00 H new ATOM 456 N SER A 27 8.114 -4.327 -5.771 1.00 0.00 N ATOM 457 CA SER A 27 8.019 -5.116 -6.989 1.00 0.00 C ATOM 458 C SER A 27 7.236 -6.411 -6.754 1.00 0.00 C ATOM 459 O SER A 27 6.276 -6.687 -7.466 1.00 0.00 O ATOM 460 CB SER A 27 9.430 -5.425 -7.492 1.00 0.00 C ATOM 461 OG SER A 27 10.186 -4.233 -7.539 1.00 0.00 O ATOM 0 H SER A 27 9.068 -4.067 -5.520 1.00 0.00 H new ATOM 0 HA SER A 27 7.478 -4.542 -7.741 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.912 -6.148 -6.834 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.383 -5.878 -8.482 1.00 0.00 H new ATOM 0 HG SER A 27 11.090 -4.432 -7.860 1.00 0.00 H new ATOM 467 N LYS A 28 7.647 -7.209 -5.760 1.00 0.00 N ATOM 468 CA LYS A 28 6.986 -8.479 -5.484 1.00 0.00 C ATOM 469 C LYS A 28 5.652 -8.252 -4.765 1.00 0.00 C ATOM 470 O LYS A 28 4.704 -9.003 -4.985 1.00 0.00 O ATOM 471 CB LYS A 28 7.920 -9.399 -4.682 1.00 0.00 C ATOM 472 CG LYS A 28 8.131 -8.868 -3.260 1.00 0.00 C ATOM 473 CD LYS A 28 9.311 -9.596 -2.605 1.00 0.00 C ATOM 474 CE LYS A 28 9.067 -11.110 -2.608 1.00 0.00 C ATOM 475 NZ LYS A 28 10.060 -11.810 -1.773 1.00 0.00 N ATOM 0 H LYS A 28 8.429 -6.995 -5.141 1.00 0.00 H new ATOM 0 HA LYS A 28 6.762 -8.974 -6.429 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.498 -10.403 -4.640 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.881 -9.479 -5.190 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.323 -7.795 -3.287 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.227 -9.015 -2.669 1.00 0.00 H new ATOM 0 HD2 LYS A 28 10.232 -9.368 -3.142 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.443 -9.244 -1.582 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.063 -11.320 -2.238 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.116 -11.487 -3.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.135 -12.801 -2.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.985 -11.346 -1.872 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.761 -11.778 -0.777 1.00 0.00 H new ATOM 489 N ILE A 29 5.568 -7.217 -3.912 1.00 0.00 N ATOM 490 CA ILE A 29 4.328 -6.912 -3.201 1.00 0.00 C ATOM 491 C ILE A 29 3.198 -6.690 -4.215 1.00 0.00 C ATOM 492 O ILE A 29 2.063 -7.085 -3.968 1.00 0.00 O ATOM 493 CB ILE A 29 4.532 -5.675 -2.304 1.00 0.00 C ATOM 494 CG1 ILE A 29 5.276 -6.099 -1.026 1.00 0.00 C ATOM 495 CG2 ILE A 29 3.172 -5.067 -1.928 1.00 0.00 C ATOM 496 CD1 ILE A 29 5.777 -4.867 -0.263 1.00 0.00 C ATOM 0 H ILE A 29 6.341 -6.585 -3.703 1.00 0.00 H new ATOM 0 HA ILE A 29 4.051 -7.749 -2.560 1.00 0.00 H new ATOM 0 HB ILE A 29 5.116 -4.929 -2.844 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.613 -6.684 -0.389 1.00 0.00 H new ATOM 0 HG13 ILE A 29 6.118 -6.741 -1.284 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.327 -4.194 -1.294 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.644 -4.769 -2.834 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.580 -5.806 -1.389 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.301 -5.185 0.638 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.458 -4.298 -0.897 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.929 -4.240 0.013 1.00 0.00 H new ATOM 508 N LEU A 30 3.520 -6.064 -5.356 1.00 0.00 N ATOM 509 CA LEU A 30 2.544 -5.806 -6.410 1.00 0.00 C ATOM 510 C LEU A 30 1.919 -7.119 -6.903 1.00 0.00 C ATOM 511 O LEU A 30 0.766 -7.135 -7.328 1.00 0.00 O ATOM 512 CB LEU A 30 3.250 -5.070 -7.562 1.00 0.00 C ATOM 513 CG LEU A 30 2.271 -4.772 -8.712 1.00 0.00 C ATOM 514 CD1 LEU A 30 1.120 -3.897 -8.209 1.00 0.00 C ATOM 515 CD2 LEU A 30 3.016 -4.041 -9.830 1.00 0.00 C ATOM 0 H LEU A 30 4.459 -5.727 -5.568 1.00 0.00 H new ATOM 0 HA LEU A 30 1.737 -5.186 -6.021 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.678 -4.138 -7.194 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.077 -5.676 -7.932 1.00 0.00 H new ATOM 0 HG LEU A 30 1.864 -5.710 -9.090 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.433 -3.692 -9.030 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.588 -4.418 -7.413 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.518 -2.957 -7.826 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.327 -3.827 -10.647 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.423 -3.106 -9.445 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.829 -4.668 -10.196 1.00 0.00 H new ATOM 527 N LEU A 31 2.685 -8.216 -6.852 1.00 0.00 N ATOM 528 CA LEU A 31 2.217 -9.514 -7.319 1.00 0.00 C ATOM 529 C LEU A 31 1.478 -10.252 -6.204 1.00 0.00 C ATOM 530 O LEU A 31 0.367 -10.736 -6.412 1.00 0.00 O ATOM 531 CB LEU A 31 3.418 -10.341 -7.798 1.00 0.00 C ATOM 532 CG LEU A 31 4.080 -9.676 -9.017 1.00 0.00 C ATOM 533 CD1 LEU A 31 5.400 -10.387 -9.324 1.00 0.00 C ATOM 534 CD2 LEU A 31 3.158 -9.770 -10.238 1.00 0.00 C ATOM 0 H LEU A 31 3.638 -8.223 -6.488 1.00 0.00 H new ATOM 0 HA LEU A 31 1.522 -9.367 -8.146 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.144 -10.439 -6.991 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.093 -11.348 -8.058 1.00 0.00 H new ATOM 0 HG LEU A 31 4.266 -8.626 -8.793 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.873 -9.919 -10.187 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.063 -10.312 -8.462 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.206 -11.437 -9.542 1.00 0.00 H new ATOM 0 HD21 LEU A 31 3.638 -9.296 -11.094 1.00 0.00 H new ATOM 0 HD22 LEU A 31 2.962 -10.818 -10.466 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.217 -9.264 -10.023 1.00 0.00 H new ATOM 546 N HIS A 32 2.102 -10.349 -5.026 1.00 0.00 N ATOM 547 CA HIS A 32 1.524 -11.072 -3.898 1.00 0.00 C ATOM 548 C HIS A 32 0.217 -10.425 -3.436 1.00 0.00 C ATOM 549 O HIS A 32 -0.698 -11.131 -3.013 1.00 0.00 O ATOM 550 CB HIS A 32 2.534 -11.107 -2.750 1.00 0.00 C ATOM 551 CG HIS A 32 3.768 -11.900 -3.086 1.00 0.00 C ATOM 552 ND1 HIS A 32 3.743 -13.273 -3.302 1.00 0.00 N ATOM 553 CD2 HIS A 32 5.080 -11.541 -3.244 1.00 0.00 C ATOM 554 CE1 HIS A 32 5.012 -13.646 -3.570 1.00 0.00 C ATOM 555 NE2 HIS A 32 5.879 -12.633 -3.550 1.00 0.00 N ATOM 0 H HIS A 32 3.012 -9.932 -4.832 1.00 0.00 H new ATOM 0 HA HIS A 32 1.294 -12.089 -4.216 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.821 -10.087 -2.493 1.00 0.00 H new ATOM 0 HB3 HIS A 32 2.060 -11.537 -1.868 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.448 -10.531 -3.143 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.298 -14.666 -3.780 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.885 -12.656 -3.719 1.00 0.00 H new ATOM 563 N TYR A 33 0.132 -9.089 -3.507 1.00 0.00 N ATOM 564 CA TYR A 33 -1.051 -8.360 -3.064 1.00 0.00 C ATOM 565 C TYR A 33 -1.636 -7.547 -4.212 1.00 0.00 C ATOM 566 O TYR A 33 -0.907 -6.917 -4.972 1.00 0.00 O ATOM 567 CB TYR A 33 -0.669 -7.451 -1.899 1.00 0.00 C ATOM 568 CG TYR A 33 -0.426 -8.212 -0.615 1.00 0.00 C ATOM 569 CD1 TYR A 33 0.840 -8.763 -0.346 1.00 0.00 C ATOM 570 CD2 TYR A 33 -1.474 -8.384 0.306 1.00 0.00 C ATOM 571 CE1 TYR A 33 1.054 -9.486 0.839 1.00 0.00 C ATOM 572 CE2 TYR A 33 -1.257 -9.101 1.494 1.00 0.00 C ATOM 573 CZ TYR A 33 0.006 -9.653 1.759 1.00 0.00 C ATOM 574 OH TYR A 33 0.215 -10.355 2.908 1.00 0.00 O ATOM 0 H TYR A 33 0.877 -8.494 -3.870 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.812 -9.067 -2.734 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.230 -6.892 -2.160 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.463 -6.721 -1.739 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.648 -8.630 -1.051 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.447 -7.964 0.100 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.025 -9.914 1.043 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.062 -9.228 2.203 1.00 0.00 H new ATOM 0 HH TYR A 33 -0.005 -9.792 3.680 1.00 0.00 H new ATOM 584 N LYS A 34 -2.969 -7.569 -4.326 1.00 0.00 N ATOM 585 CA LYS A 34 -3.675 -6.850 -5.371 1.00 0.00 C ATOM 586 C LYS A 34 -3.547 -5.344 -5.145 1.00 0.00 C ATOM 587 O LYS A 34 -3.781 -4.859 -4.035 1.00 0.00 O ATOM 588 CB LYS A 34 -5.148 -7.284 -5.357 1.00 0.00 C ATOM 589 CG LYS A 34 -5.931 -6.607 -6.496 1.00 0.00 C ATOM 590 CD LYS A 34 -5.696 -7.347 -7.824 1.00 0.00 C ATOM 591 CE LYS A 34 -6.623 -8.568 -7.926 1.00 0.00 C ATOM 592 NZ LYS A 34 -8.027 -8.161 -8.127 1.00 0.00 N ATOM 0 H LYS A 34 -3.579 -8.087 -3.694 1.00 0.00 H new ATOM 0 HA LYS A 34 -3.243 -7.081 -6.345 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.213 -8.367 -5.459 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.598 -7.027 -4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -6.995 -6.600 -6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.619 -5.567 -6.592 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.878 -6.673 -8.661 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.656 -7.665 -7.892 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -6.304 -9.201 -8.754 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.542 -9.165 -7.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -8.566 -8.957 -8.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -8.442 -7.882 -7.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -8.064 -7.356 -8.785 1.00 0.00 H new ATOM 606 N PHE A 35 -3.186 -4.614 -6.209 1.00 0.00 N ATOM 607 CA PHE A 35 -3.048 -3.168 -6.159 1.00 0.00 C ATOM 608 C PHE A 35 -3.361 -2.590 -7.536 1.00 0.00 C ATOM 609 O PHE A 35 -2.639 -2.844 -8.498 1.00 0.00 O ATOM 610 CB PHE A 35 -1.626 -2.802 -5.727 1.00 0.00 C ATOM 611 CG PHE A 35 -1.415 -2.873 -4.230 1.00 0.00 C ATOM 612 CD1 PHE A 35 -2.178 -2.055 -3.377 1.00 0.00 C ATOM 613 CD2 PHE A 35 -0.460 -3.753 -3.687 1.00 0.00 C ATOM 614 CE1 PHE A 35 -1.990 -2.119 -1.992 1.00 0.00 C ATOM 615 CE2 PHE A 35 -0.272 -3.812 -2.299 1.00 0.00 C ATOM 616 CZ PHE A 35 -1.036 -2.995 -1.453 1.00 0.00 C ATOM 0 H PHE A 35 -2.984 -5.017 -7.124 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.745 -2.750 -5.433 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.921 -3.473 -6.218 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -1.398 -1.793 -6.071 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.909 -1.377 -3.791 1.00 0.00 H new ATOM 0 HD2 PHE A 35 0.127 -4.382 -4.339 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.579 -1.494 -1.338 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.461 -4.486 -1.881 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.890 -3.040 -0.384 1.00 0.00 H new ATOM 626 N ASN A 36 -4.447 -1.812 -7.626 1.00 0.00 N ATOM 627 CA ASN A 36 -4.880 -1.218 -8.881 1.00 0.00 C ATOM 628 C ASN A 36 -4.207 0.136 -9.063 1.00 0.00 C ATOM 629 O ASN A 36 -4.468 1.064 -8.299 1.00 0.00 O ATOM 630 CB ASN A 36 -6.406 -1.067 -8.872 1.00 0.00 C ATOM 631 CG ASN A 36 -7.103 -2.426 -8.832 1.00 0.00 C ATOM 632 OD1 ASN A 36 -6.466 -3.467 -8.982 1.00 0.00 O ATOM 633 ND2 ASN A 36 -8.420 -2.413 -8.630 1.00 0.00 N ATOM 0 H ASN A 36 -5.043 -1.582 -6.831 1.00 0.00 H new ATOM 0 HA ASN A 36 -4.596 -1.862 -9.714 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.709 -0.476 -8.008 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.724 -0.520 -9.760 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.939 -3.290 -8.595 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.909 -1.526 -8.510 1.00 0.00 H new ATOM 640 N ASN A 37 -3.339 0.240 -10.082 1.00 0.00 N ATOM 641 CA ASN A 37 -2.611 1.474 -10.388 1.00 0.00 C ATOM 642 C ASN A 37 -1.801 1.934 -9.173 1.00 0.00 C ATOM 643 O ASN A 37 -1.519 3.123 -9.030 1.00 0.00 O ATOM 644 CB ASN A 37 -3.594 2.567 -10.833 1.00 0.00 C ATOM 645 CG ASN A 37 -4.489 2.074 -11.966 1.00 0.00 C ATOM 646 OD1 ASN A 37 -4.053 1.985 -13.108 1.00 0.00 O ATOM 647 ND2 ASN A 37 -5.744 1.753 -11.645 1.00 0.00 N ATOM 0 H ASN A 37 -3.125 -0.531 -10.715 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.915 1.280 -11.204 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -4.209 2.873 -9.987 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -3.040 3.447 -11.160 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -6.384 1.417 -12.364 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.063 1.843 -10.680 1.00 0.00 H new ATOM 654 N ARG A 38 -1.428 0.986 -8.303 1.00 0.00 N ATOM 655 CA ARG A 38 -0.655 1.276 -7.105 1.00 0.00 C ATOM 656 C ARG A 38 0.631 0.457 -7.137 1.00 0.00 C ATOM 657 O ARG A 38 0.581 -0.768 -7.076 1.00 0.00 O ATOM 658 CB ARG A 38 -1.496 0.922 -5.871 1.00 0.00 C ATOM 659 CG ARG A 38 -1.902 2.190 -5.118 1.00 0.00 C ATOM 660 CD ARG A 38 -2.776 3.093 -5.998 1.00 0.00 C ATOM 661 NE ARG A 38 -3.935 3.585 -5.242 1.00 0.00 N ATOM 662 CZ ARG A 38 -5.017 2.828 -4.981 1.00 0.00 C ATOM 663 NH1 ARG A 38 -5.238 1.702 -5.673 1.00 0.00 N ATOM 664 NH2 ARG A 38 -5.872 3.200 -4.023 1.00 0.00 N ATOM 0 H ARG A 38 -1.658 -0.001 -8.417 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.397 2.334 -7.061 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.386 0.372 -6.176 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -0.927 0.267 -5.212 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.446 1.922 -4.212 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.010 2.733 -4.805 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.188 3.936 -6.361 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.114 2.539 -6.874 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.919 4.545 -4.899 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.585 1.415 -6.402 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -6.060 1.132 -5.471 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.703 4.055 -3.493 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.693 2.629 -3.822 1.00 0.00 H new ATOM 678 N THR A 39 1.785 1.129 -7.234 1.00 0.00 N ATOM 679 CA THR A 39 3.063 0.441 -7.277 1.00 0.00 C ATOM 680 C THR A 39 4.203 1.394 -6.915 1.00 0.00 C ATOM 681 O THR A 39 4.101 2.604 -7.121 1.00 0.00 O ATOM 682 CB THR A 39 3.279 -0.159 -8.676 1.00 0.00 C ATOM 683 OG1 THR A 39 4.536 -0.803 -8.723 1.00 0.00 O ATOM 684 CG2 THR A 39 3.233 0.940 -9.745 1.00 0.00 C ATOM 0 H THR A 39 1.851 2.146 -7.284 1.00 0.00 H new ATOM 0 HA THR A 39 3.056 -0.365 -6.543 1.00 0.00 H new ATOM 0 HB THR A 39 2.485 -0.878 -8.875 1.00 0.00 H new ATOM 0 HG1 THR A 39 4.674 -1.187 -9.614 1.00 0.00 H new ATOM 0 HG21 THR A 39 3.388 0.497 -10.729 1.00 0.00 H new ATOM 0 HG22 THR A 39 2.262 1.434 -9.718 1.00 0.00 H new ATOM 0 HG23 THR A 39 4.017 1.671 -9.549 1.00 0.00 H new ATOM 692 N SER A 40 5.293 0.816 -6.388 1.00 0.00 N ATOM 693 CA SER A 40 6.510 1.538 -6.039 1.00 0.00 C ATOM 694 C SER A 40 6.219 2.848 -5.289 1.00 0.00 C ATOM 695 O SER A 40 5.915 2.825 -4.097 1.00 0.00 O ATOM 696 CB SER A 40 7.314 1.787 -7.323 1.00 0.00 C ATOM 697 OG SER A 40 7.650 0.547 -7.909 1.00 0.00 O ATOM 0 H SER A 40 5.347 -0.184 -6.192 1.00 0.00 H new ATOM 0 HA SER A 40 7.097 0.930 -5.350 1.00 0.00 H new ATOM 0 HB2 SER A 40 6.730 2.386 -8.021 1.00 0.00 H new ATOM 0 HB3 SER A 40 8.218 2.352 -7.096 1.00 0.00 H new ATOM 0 HG SER A 40 8.162 0.701 -8.730 1.00 0.00 H new ATOM 703 N VAL A 41 6.337 3.987 -5.991 1.00 0.00 N ATOM 704 CA VAL A 41 6.171 5.305 -5.395 1.00 0.00 C ATOM 705 C VAL A 41 4.825 5.442 -4.679 1.00 0.00 C ATOM 706 O VAL A 41 4.754 6.103 -3.654 1.00 0.00 O ATOM 707 CB VAL A 41 6.337 6.377 -6.490 1.00 0.00 C ATOM 708 CG1 VAL A 41 5.185 6.301 -7.500 1.00 0.00 C ATOM 709 CG2 VAL A 41 6.366 7.771 -5.853 1.00 0.00 C ATOM 0 H VAL A 41 6.551 4.010 -6.988 1.00 0.00 H new ATOM 0 HA VAL A 41 6.939 5.445 -4.634 1.00 0.00 H new ATOM 0 HB VAL A 41 7.276 6.193 -7.013 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.321 7.066 -8.265 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.176 5.317 -7.968 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.238 6.466 -6.985 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.484 8.525 -6.632 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.433 7.946 -5.317 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.202 7.835 -5.157 1.00 0.00 H new ATOM 719 N MET A 42 3.763 4.829 -5.213 1.00 0.00 N ATOM 720 CA MET A 42 2.437 4.941 -4.614 1.00 0.00 C ATOM 721 C MET A 42 2.422 4.280 -3.234 1.00 0.00 C ATOM 722 O MET A 42 1.983 4.887 -2.257 1.00 0.00 O ATOM 723 CB MET A 42 1.395 4.292 -5.535 1.00 0.00 C ATOM 724 CG MET A 42 1.426 4.939 -6.930 1.00 0.00 C ATOM 725 SD MET A 42 1.180 6.737 -6.937 1.00 0.00 S ATOM 726 CE MET A 42 -0.509 6.814 -6.289 1.00 0.00 C ATOM 0 H MET A 42 3.799 4.254 -6.055 1.00 0.00 H new ATOM 0 HA MET A 42 2.188 5.995 -4.491 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.592 3.223 -5.620 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.401 4.399 -5.101 1.00 0.00 H new ATOM 0 HG2 MET A 42 2.385 4.715 -7.398 1.00 0.00 H new ATOM 0 HG3 MET A 42 0.655 4.478 -7.547 1.00 0.00 H new ATOM 0 HE1 MET A 42 -0.892 7.830 -6.390 1.00 0.00 H new ATOM 0 HE2 MET A 42 -1.145 6.129 -6.849 1.00 0.00 H new ATOM 0 HE3 MET A 42 -0.508 6.530 -5.237 1.00 0.00 H new ATOM 736 N LEU A 43 2.902 3.036 -3.159 1.00 0.00 N ATOM 737 CA LEU A 43 2.937 2.291 -1.908 1.00 0.00 C ATOM 738 C LEU A 43 3.836 3.005 -0.903 1.00 0.00 C ATOM 739 O LEU A 43 3.462 3.171 0.255 1.00 0.00 O ATOM 740 CB LEU A 43 3.437 0.867 -2.180 1.00 0.00 C ATOM 741 CG LEU A 43 2.439 0.116 -3.078 1.00 0.00 C ATOM 742 CD1 LEU A 43 3.174 -0.960 -3.873 1.00 0.00 C ATOM 743 CD2 LEU A 43 1.362 -0.549 -2.220 1.00 0.00 C ATOM 0 H LEU A 43 3.273 2.524 -3.959 1.00 0.00 H new ATOM 0 HA LEU A 43 1.935 2.234 -1.483 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.415 0.903 -2.661 1.00 0.00 H new ATOM 0 HB3 LEU A 43 3.564 0.332 -1.239 1.00 0.00 H new ATOM 0 HG LEU A 43 1.974 0.828 -3.760 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.465 -1.491 -4.508 1.00 0.00 H new ATOM 0 HD12 LEU A 43 3.940 -0.495 -4.494 1.00 0.00 H new ATOM 0 HD13 LEU A 43 3.643 -1.664 -3.185 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.660 -1.078 -2.864 1.00 0.00 H new ATOM 0 HD22 LEU A 43 1.829 -1.255 -1.533 1.00 0.00 H new ATOM 0 HD23 LEU A 43 0.829 0.212 -1.650 1.00 0.00 H new ATOM 755 N LYS A 44 5.021 3.430 -1.351 1.00 0.00 N ATOM 756 CA LYS A 44 5.970 4.124 -0.496 1.00 0.00 C ATOM 757 C LYS A 44 5.370 5.437 0.017 1.00 0.00 C ATOM 758 O LYS A 44 5.500 5.757 1.199 1.00 0.00 O ATOM 759 CB LYS A 44 7.249 4.389 -1.295 1.00 0.00 C ATOM 760 CG LYS A 44 8.311 5.016 -0.385 1.00 0.00 C ATOM 761 CD LYS A 44 9.656 5.117 -1.122 1.00 0.00 C ATOM 762 CE LYS A 44 9.509 5.919 -2.425 1.00 0.00 C ATOM 763 NZ LYS A 44 8.842 7.216 -2.193 1.00 0.00 N ATOM 0 H LYS A 44 5.342 3.301 -2.311 1.00 0.00 H new ATOM 0 HA LYS A 44 6.204 3.506 0.371 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.624 3.457 -1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 44 7.035 5.055 -2.131 1.00 0.00 H new ATOM 0 HG2 LYS A 44 7.988 6.007 -0.068 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.427 4.415 0.517 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.393 5.595 -0.477 1.00 0.00 H new ATOM 0 HD3 LYS A 44 10.029 4.117 -1.346 1.00 0.00 H new ATOM 0 HE2 LYS A 44 10.493 6.088 -2.862 1.00 0.00 H new ATOM 0 HE3 LYS A 44 8.935 5.338 -3.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.081 7.872 -2.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 7.812 7.076 -2.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 9.163 7.614 -1.288 1.00 0.00 H new ATOM 777 N ASP A 45 4.724 6.198 -0.877 1.00 0.00 N ATOM 778 CA ASP A 45 4.138 7.488 -0.529 1.00 0.00 C ATOM 779 C ASP A 45 3.075 7.323 0.553 1.00 0.00 C ATOM 780 O ASP A 45 3.078 8.056 1.539 1.00 0.00 O ATOM 781 CB ASP A 45 3.537 8.129 -1.781 1.00 0.00 C ATOM 782 CG ASP A 45 2.815 9.425 -1.432 1.00 0.00 C ATOM 783 OD1 ASP A 45 3.529 10.424 -1.197 1.00 0.00 O ATOM 784 OD2 ASP A 45 1.567 9.391 -1.405 1.00 0.00 O ATOM 0 H ASP A 45 4.596 5.934 -1.854 1.00 0.00 H new ATOM 0 HA ASP A 45 4.919 8.138 -0.134 1.00 0.00 H new ATOM 0 HB2 ASP A 45 4.326 8.331 -2.506 1.00 0.00 H new ATOM 0 HB3 ASP A 45 2.841 7.435 -2.252 1.00 0.00 H new ATOM 789 N ARG A 46 2.160 6.368 0.377 1.00 0.00 N ATOM 790 CA ARG A 46 1.115 6.143 1.358 1.00 0.00 C ATOM 791 C ARG A 46 1.720 5.623 2.658 1.00 0.00 C ATOM 792 O ARG A 46 1.323 6.050 3.738 1.00 0.00 O ATOM 793 CB ARG A 46 0.084 5.148 0.822 1.00 0.00 C ATOM 794 CG ARG A 46 -0.893 4.802 1.951 1.00 0.00 C ATOM 795 CD ARG A 46 -2.084 4.027 1.406 1.00 0.00 C ATOM 796 NE ARG A 46 -2.963 3.585 2.498 1.00 0.00 N ATOM 797 CZ ARG A 46 -3.811 4.409 3.144 1.00 0.00 C ATOM 798 NH1 ARG A 46 -3.960 5.681 2.742 1.00 0.00 N ATOM 799 NH2 ARG A 46 -4.505 3.959 4.195 1.00 0.00 N ATOM 0 H ARG A 46 2.127 5.746 -0.431 1.00 0.00 H new ATOM 0 HA ARG A 46 0.613 7.090 1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.452 5.578 -0.024 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.580 4.247 0.461 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -0.384 4.210 2.712 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.237 5.716 2.435 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.645 4.654 0.713 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.734 3.162 0.842 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.929 2.606 2.781 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.430 6.029 1.943 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.604 6.300 3.235 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.392 2.994 4.506 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.148 4.581 4.686 1.00 0.00 H new ATOM 813 N TRP A 47 2.666 4.688 2.561 1.00 0.00 N ATOM 814 CA TRP A 47 3.247 4.078 3.739 1.00 0.00 C ATOM 815 C TRP A 47 3.952 5.114 4.611 1.00 0.00 C ATOM 816 O TRP A 47 3.636 5.232 5.788 1.00 0.00 O ATOM 817 CB TRP A 47 4.217 2.967 3.339 1.00 0.00 C ATOM 818 CG TRP A 47 4.721 2.171 4.500 1.00 0.00 C ATOM 819 CD1 TRP A 47 5.999 2.077 4.896 1.00 0.00 C ATOM 820 CD2 TRP A 47 3.962 1.361 5.448 1.00 0.00 C ATOM 821 NE1 TRP A 47 6.110 1.279 6.010 1.00 0.00 N ATOM 822 CE2 TRP A 47 4.871 0.806 6.401 1.00 0.00 C ATOM 823 CE3 TRP A 47 2.595 1.037 5.608 1.00 0.00 C ATOM 824 CZ2 TRP A 47 4.451 -0.022 7.446 1.00 0.00 C ATOM 825 CZ3 TRP A 47 2.166 0.203 6.660 1.00 0.00 C ATOM 826 CH2 TRP A 47 3.091 -0.328 7.574 1.00 0.00 C ATOM 0 H TRP A 47 3.040 4.343 1.677 1.00 0.00 H new ATOM 0 HA TRP A 47 2.437 3.644 4.326 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.721 2.297 2.637 1.00 0.00 H new ATOM 0 HB3 TRP A 47 5.065 3.407 2.814 1.00 0.00 H new ATOM 0 HD1 TRP A 47 6.829 2.563 4.406 1.00 0.00 H new ATOM 0 HE1 TRP A 47 6.988 1.065 6.484 1.00 0.00 H new ATOM 0 HE3 TRP A 47 1.869 1.434 4.914 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 5.168 -0.422 8.147 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.117 -0.030 6.764 1.00 0.00 H new ATOM 0 HH2 TRP A 47 2.754 -0.971 8.374 1.00 0.00 H new ATOM 837 N ARG A 48 4.915 5.855 4.048 1.00 0.00 N ATOM 838 CA ARG A 48 5.698 6.813 4.825 1.00 0.00 C ATOM 839 C ARG A 48 4.804 7.862 5.500 1.00 0.00 C ATOM 840 O ARG A 48 5.211 8.444 6.505 1.00 0.00 O ATOM 841 CB ARG A 48 6.771 7.467 3.936 1.00 0.00 C ATOM 842 CG ARG A 48 6.139 8.416 2.904 1.00 0.00 C ATOM 843 CD ARG A 48 6.126 9.868 3.414 1.00 0.00 C ATOM 844 NE ARG A 48 7.486 10.357 3.704 1.00 0.00 N ATOM 845 CZ ARG A 48 7.929 10.672 4.943 1.00 0.00 C ATOM 846 NH1 ARG A 48 7.219 10.346 6.036 1.00 0.00 N ATOM 847 NH2 ARG A 48 9.094 11.317 5.082 1.00 0.00 N ATOM 0 H ARG A 48 5.167 5.807 3.061 1.00 0.00 H new ATOM 0 HA ARG A 48 6.202 6.272 5.626 1.00 0.00 H new ATOM 0 HB2 ARG A 48 7.475 8.020 4.559 1.00 0.00 H new ATOM 0 HB3 ARG A 48 7.341 6.693 3.421 1.00 0.00 H new ATOM 0 HG2 ARG A 48 6.696 8.362 1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 48 5.120 8.095 2.688 1.00 0.00 H new ATOM 0 HD2 ARG A 48 5.659 10.511 2.668 1.00 0.00 H new ATOM 0 HD3 ARG A 48 5.517 9.931 4.316 1.00 0.00 H new ATOM 0 HE ARG A 48 8.133 10.464 2.923 1.00 0.00 H new ATOM 0 HH11 ARG A 48 6.331 9.853 5.939 1.00 0.00 H new ATOM 0 HH12 ARG A 48 7.568 10.591 6.963 1.00 0.00 H new ATOM 0 HH21 ARG A 48 9.640 11.567 4.258 1.00 0.00 H new ATOM 0 HH22 ARG A 48 9.435 11.558 6.012 1.00 0.00 H new ATOM 861 N THR A 49 3.598 8.115 4.966 1.00 0.00 N ATOM 862 CA THR A 49 2.696 9.094 5.565 1.00 0.00 C ATOM 863 C THR A 49 1.894 8.442 6.693 1.00 0.00 C ATOM 864 O THR A 49 1.895 8.946 7.816 1.00 0.00 O ATOM 865 CB THR A 49 1.770 9.699 4.499 1.00 0.00 C ATOM 866 OG1 THR A 49 1.191 8.677 3.723 1.00 0.00 O ATOM 867 CG2 THR A 49 2.572 10.631 3.589 1.00 0.00 C ATOM 0 H THR A 49 3.234 7.658 4.130 1.00 0.00 H new ATOM 0 HA THR A 49 3.285 9.907 5.989 1.00 0.00 H new ATOM 0 HB THR A 49 0.981 10.262 4.998 1.00 0.00 H new ATOM 0 HG1 THR A 49 1.786 8.457 2.976 1.00 0.00 H new ATOM 0 HG21 THR A 49 1.912 11.059 2.834 1.00 0.00 H new ATOM 0 HG22 THR A 49 3.010 11.432 4.184 1.00 0.00 H new ATOM 0 HG23 THR A 49 3.366 10.067 3.100 1.00 0.00 H new ATOM 875 N MET A 50 1.208 7.320 6.408 1.00 0.00 N ATOM 876 CA MET A 50 0.401 6.646 7.423 1.00 0.00 C ATOM 877 C MET A 50 1.290 6.084 8.542 1.00 0.00 C ATOM 878 O MET A 50 0.801 5.814 9.636 1.00 0.00 O ATOM 879 CB MET A 50 -0.481 5.554 6.782 1.00 0.00 C ATOM 880 CG MET A 50 0.354 4.365 6.278 1.00 0.00 C ATOM 881 SD MET A 50 -0.326 2.747 6.730 1.00 0.00 S ATOM 882 CE MET A 50 0.032 2.758 8.505 1.00 0.00 C ATOM 0 H MET A 50 1.200 6.871 5.492 1.00 0.00 H new ATOM 0 HA MET A 50 -0.267 7.377 7.878 1.00 0.00 H new ATOM 0 HB2 MET A 50 -1.210 5.202 7.511 1.00 0.00 H new ATOM 0 HB3 MET A 50 -1.042 5.982 5.951 1.00 0.00 H new ATOM 0 HG2 MET A 50 0.434 4.424 5.193 1.00 0.00 H new ATOM 0 HG3 MET A 50 1.365 4.448 6.678 1.00 0.00 H new ATOM 0 HE1 MET A 50 -0.190 1.778 8.927 1.00 0.00 H new ATOM 0 HE2 MET A 50 1.085 2.991 8.662 1.00 0.00 H new ATOM 0 HE3 MET A 50 -0.584 3.512 8.996 1.00 0.00 H new ATOM 892 N LYS A 51 2.599 5.918 8.274 1.00 0.00 N ATOM 893 CA LYS A 51 3.543 5.441 9.277 1.00 0.00 C ATOM 894 C LYS A 51 3.501 6.381 10.481 1.00 0.00 C ATOM 895 O LYS A 51 3.451 5.930 11.623 1.00 0.00 O ATOM 896 CB LYS A 51 4.952 5.397 8.666 1.00 0.00 C ATOM 897 CG LYS A 51 5.933 4.682 9.607 1.00 0.00 C ATOM 898 CD LYS A 51 5.686 3.165 9.576 1.00 0.00 C ATOM 899 CE LYS A 51 6.914 2.420 10.119 1.00 0.00 C ATOM 900 NZ LYS A 51 8.045 2.459 9.164 1.00 0.00 N ATOM 0 H LYS A 51 3.019 6.111 7.365 1.00 0.00 H new ATOM 0 HA LYS A 51 3.277 4.436 9.605 1.00 0.00 H new ATOM 0 HB2 LYS A 51 4.921 4.882 7.706 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.301 6.411 8.472 1.00 0.00 H new ATOM 0 HG2 LYS A 51 6.959 4.897 9.307 1.00 0.00 H new ATOM 0 HG3 LYS A 51 5.813 5.057 10.623 1.00 0.00 H new ATOM 0 HD2 LYS A 51 4.808 2.919 10.174 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.477 2.843 8.556 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.221 2.866 11.065 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.648 1.383 10.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 8.939 2.550 9.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 8.059 1.581 8.606 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 7.933 3.273 8.526 1.00 0.00 H new ATOM 914 N LYS A 52 3.512 7.692 10.207 1.00 0.00 N ATOM 915 CA LYS A 52 3.435 8.707 11.244 1.00 0.00 C ATOM 916 C LYS A 52 1.967 8.920 11.621 1.00 0.00 C ATOM 917 O LYS A 52 1.648 9.063 12.798 1.00 0.00 O ATOM 918 CB LYS A 52 4.083 10.004 10.728 1.00 0.00 C ATOM 919 CG LYS A 52 3.856 11.151 11.724 1.00 0.00 C ATOM 920 CD LYS A 52 2.671 12.009 11.264 1.00 0.00 C ATOM 921 CE LYS A 52 1.970 12.626 12.477 1.00 0.00 C ATOM 922 NZ LYS A 52 0.712 13.283 12.077 1.00 0.00 N ATOM 0 H LYS A 52 3.575 8.069 9.261 1.00 0.00 H new ATOM 0 HA LYS A 52 3.975 8.392 12.137 1.00 0.00 H new ATOM 0 HB2 LYS A 52 5.152 9.850 10.579 1.00 0.00 H new ATOM 0 HB3 LYS A 52 3.661 10.268 9.758 1.00 0.00 H new ATOM 0 HG2 LYS A 52 3.662 10.749 12.718 1.00 0.00 H new ATOM 0 HG3 LYS A 52 4.754 11.764 11.798 1.00 0.00 H new ATOM 0 HD2 LYS A 52 3.019 12.796 10.595 1.00 0.00 H new ATOM 0 HD3 LYS A 52 1.967 11.399 10.698 1.00 0.00 H new ATOM 0 HE2 LYS A 52 1.762 11.852 13.215 1.00 0.00 H new ATOM 0 HE3 LYS A 52 2.629 13.352 12.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 0.033 13.240 12.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 0.901 14.277 11.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 0.314 12.796 11.249 1.00 0.00 H new ATOM 936 N LEU A 53 1.084 8.933 10.606 1.00 0.00 N ATOM 937 CA LEU A 53 -0.353 9.110 10.798 1.00 0.00 C ATOM 938 C LEU A 53 -0.651 10.541 11.263 1.00 0.00 C ATOM 939 O LEU A 53 -0.743 10.739 12.493 1.00 0.00 O ATOM 940 CB LEU A 53 -0.882 8.059 11.793 1.00 0.00 C ATOM 941 CG LEU A 53 -2.399 7.895 11.626 1.00 0.00 C ATOM 942 CD1 LEU A 53 -2.697 6.971 10.437 1.00 0.00 C ATOM 943 CD2 LEU A 53 -2.986 7.287 12.901 1.00 0.00 C ATOM 944 OXT LEU A 53 -0.521 11.444 10.405 1.00 0.00 O ATOM 0 H LEU A 53 1.356 8.820 9.629 1.00 0.00 H new ATOM 0 HA LEU A 53 -0.870 8.960 9.850 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -0.384 7.104 11.625 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -0.651 8.364 12.814 1.00 0.00 H new ATOM 0 HG LEU A 53 -2.848 8.871 11.443 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.775 6.859 10.324 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -2.280 7.403 9.527 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -2.247 5.994 10.614 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.063 7.169 12.785 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -2.532 6.313 13.082 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.781 7.945 13.745 1.00 0.00 H new TER 956 LEU A 53