USER MOD reduce.3.24.130724 H: found=0, std=0, add=466, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 465 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 LYS NZ :NH3+ 171:sc= 0.691 (180deg=0) USER MOD Set 1.2: A 57 THR OG1 : rot -110:sc= 0.222 USER MOD Single : A 1 LYS N :NH3+ 152:sc= -0.481 (180deg=-1.97!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= -0.266 USER MOD Single : A 13 LYS NZ :NH3+ 154:sc= -0.141 (180deg=-1.19) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.166 K(o=-0.17,f=-5.5!) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.63! F(o=-2.8,f=-0.63!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -2.79 K(o=-2.8,f=-5.9!) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.751! F(o=-2.5,f=-0.75!) USER MOD Single : A 37 SER OG : rot 180:sc= -0.0655 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= 0.0286 X(o=0.029,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -0.965 9.619 6.242 1.00 0.00 N ATOM 2 CA LYS A 1 -1.483 8.457 7.021 1.00 0.00 C ATOM 3 C LYS A 1 -0.728 7.188 6.618 1.00 0.00 C ATOM 4 O LYS A 1 0.264 7.238 5.915 1.00 0.00 O ATOM 5 CB LYS A 1 -2.973 8.273 6.733 1.00 0.00 C ATOM 6 CG LYS A 1 -3.206 8.274 5.222 1.00 0.00 C ATOM 7 CD LYS A 1 -4.685 8.529 4.940 1.00 0.00 C ATOM 8 CE LYS A 1 -5.518 7.408 5.562 1.00 0.00 C ATOM 9 NZ LYS A 1 -6.568 6.977 4.598 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.717 10.329 6.136 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.158 10.042 6.744 1.00 0.00 H new ATOM 0 H3 LYS A 1 -0.658 9.297 5.302 1.00 0.00 H new ATOM 0 HA LYS A 1 -1.336 8.643 8.085 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -3.324 7.336 7.165 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.546 9.074 7.200 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.596 9.043 4.749 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.902 7.318 4.795 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.985 9.492 5.352 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -4.860 8.574 3.865 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.878 6.565 5.820 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.979 7.753 6.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.035 6.119 4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.272 7.735 4.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.131 6.776 3.676 1.00 0.00 H new ATOM 25 N GLU A 2 -1.190 6.050 7.063 1.00 0.00 N ATOM 26 CA GLU A 2 -0.501 4.774 6.714 1.00 0.00 C ATOM 27 C GLU A 2 -1.494 3.608 6.813 1.00 0.00 C ATOM 28 O GLU A 2 -2.577 3.746 7.350 1.00 0.00 O ATOM 29 CB GLU A 2 0.656 4.545 7.688 1.00 0.00 C ATOM 30 CG GLU A 2 0.151 4.706 9.123 1.00 0.00 C ATOM 31 CD GLU A 2 1.203 4.179 10.097 1.00 0.00 C ATOM 32 OE1 GLU A 2 1.536 3.010 10.001 1.00 0.00 O ATOM 33 OE2 GLU A 2 1.659 4.954 10.921 1.00 0.00 O ATOM 0 H GLU A 2 -2.015 5.949 7.654 1.00 0.00 H new ATOM 0 HA GLU A 2 -0.117 4.833 5.696 1.00 0.00 H new ATOM 0 HB2 GLU A 2 1.073 3.548 7.547 1.00 0.00 H new ATOM 0 HB3 GLU A 2 1.458 5.256 7.491 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.058 5.755 9.330 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -0.785 4.163 9.253 1.00 0.00 H new ATOM 40 N GLY A 3 -1.131 2.458 6.299 1.00 0.00 N ATOM 41 CA GLY A 3 -2.054 1.283 6.361 1.00 0.00 C ATOM 42 C GLY A 3 -1.758 0.340 5.190 1.00 0.00 C ATOM 43 O GLY A 3 -0.751 0.466 4.523 1.00 0.00 O ATOM 0 H GLY A 3 -0.237 2.283 5.840 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -1.927 0.757 7.307 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.090 1.618 6.319 1.00 0.00 H new ATOM 47 N TYR A 4 -2.626 -0.603 4.930 1.00 0.00 N ATOM 48 CA TYR A 4 -2.379 -1.545 3.797 1.00 0.00 C ATOM 49 C TYR A 4 -2.752 -0.865 2.476 1.00 0.00 C ATOM 50 O TYR A 4 -3.704 -0.112 2.402 1.00 0.00 O ATOM 51 CB TYR A 4 -3.238 -2.806 3.970 1.00 0.00 C ATOM 52 CG TYR A 4 -2.540 -3.807 4.872 1.00 0.00 C ATOM 53 CD1 TYR A 4 -1.147 -3.968 4.817 1.00 0.00 C ATOM 54 CD2 TYR A 4 -3.297 -4.585 5.758 1.00 0.00 C ATOM 55 CE1 TYR A 4 -0.518 -4.902 5.648 1.00 0.00 C ATOM 56 CE2 TYR A 4 -2.665 -5.519 6.588 1.00 0.00 C ATOM 57 CZ TYR A 4 -1.276 -5.678 6.532 1.00 0.00 C ATOM 58 OH TYR A 4 -0.655 -6.601 7.347 1.00 0.00 O ATOM 0 H TYR A 4 -3.490 -0.761 5.449 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.325 -1.821 3.788 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -4.206 -2.538 4.395 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -3.431 -3.258 2.997 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -0.561 -3.371 4.134 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -4.369 -4.464 5.801 1.00 0.00 H new ATOM 0 HE1 TYR A 4 0.554 -5.024 5.607 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -3.250 -6.117 7.271 1.00 0.00 H new ATOM 0 HH TYR A 4 -1.326 -7.053 7.900 1.00 0.00 H new ATOM 68 N LEU A 5 -2.015 -1.126 1.429 1.00 0.00 N ATOM 69 CA LEU A 5 -2.338 -0.495 0.115 1.00 0.00 C ATOM 70 C LEU A 5 -3.779 -0.831 -0.264 1.00 0.00 C ATOM 71 O LEU A 5 -4.439 -1.605 0.400 1.00 0.00 O ATOM 72 CB LEU A 5 -1.397 -1.038 -0.960 1.00 0.00 C ATOM 73 CG LEU A 5 -0.040 -0.344 -0.860 1.00 0.00 C ATOM 74 CD1 LEU A 5 1.070 -1.360 -1.124 1.00 0.00 C ATOM 75 CD2 LEU A 5 0.038 0.772 -1.901 1.00 0.00 C ATOM 0 H LEU A 5 -1.206 -1.747 1.426 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.217 0.586 0.192 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -1.275 -2.114 -0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -1.827 -0.875 -1.948 1.00 0.00 H new ATOM 0 HG LEU A 5 0.080 0.078 0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 5 2.039 -0.867 -1.053 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.015 -2.159 -0.385 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.949 -1.780 -2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 5 1.006 1.268 -1.831 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.081 0.348 -2.898 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.755 1.497 -1.718 1.00 0.00 H new ATOM 87 N VAL A 6 -4.277 -0.259 -1.327 1.00 0.00 N ATOM 88 CA VAL A 6 -5.676 -0.556 -1.741 1.00 0.00 C ATOM 89 C VAL A 6 -5.678 -1.205 -3.129 1.00 0.00 C ATOM 90 O VAL A 6 -4.845 -0.911 -3.963 1.00 0.00 O ATOM 91 CB VAL A 6 -6.484 0.742 -1.779 1.00 0.00 C ATOM 92 CG1 VAL A 6 -5.952 1.646 -2.891 1.00 0.00 C ATOM 93 CG2 VAL A 6 -7.955 0.413 -2.046 1.00 0.00 C ATOM 0 H VAL A 6 -3.776 0.399 -1.924 1.00 0.00 H new ATOM 0 HA VAL A 6 -6.126 -1.242 -1.024 1.00 0.00 H new ATOM 0 HB VAL A 6 -6.392 1.257 -0.823 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.529 2.570 -2.916 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -4.904 1.878 -2.701 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -6.043 1.135 -3.850 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.535 1.336 -2.074 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.045 -0.101 -3.003 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -8.334 -0.230 -1.252 1.00 0.00 H new ATOM 103 N LYS A 7 -6.607 -2.091 -3.378 1.00 0.00 N ATOM 104 CA LYS A 7 -6.663 -2.767 -4.706 1.00 0.00 C ATOM 105 C LYS A 7 -7.608 -2.003 -5.640 1.00 0.00 C ATOM 106 O LYS A 7 -8.646 -1.514 -5.232 1.00 0.00 O ATOM 107 CB LYS A 7 -7.170 -4.199 -4.527 1.00 0.00 C ATOM 108 CG LYS A 7 -6.793 -5.033 -5.754 1.00 0.00 C ATOM 109 CD LYS A 7 -6.565 -6.487 -5.331 1.00 0.00 C ATOM 110 CE LYS A 7 -7.800 -7.318 -5.677 1.00 0.00 C ATOM 111 NZ LYS A 7 -8.727 -7.340 -4.511 1.00 0.00 N ATOM 0 H LYS A 7 -7.330 -2.375 -2.717 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.664 -2.784 -5.143 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.738 -4.639 -3.628 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.252 -4.199 -4.393 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.585 -4.980 -6.501 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -5.891 -4.632 -6.217 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.688 -6.891 -5.837 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.367 -6.539 -4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.303 -6.896 -6.547 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.506 -8.334 -5.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -9.567 -7.905 -4.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -8.244 -7.761 -3.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.017 -6.368 -4.280 1.00 0.00 H new ATOM 125 N LYS A 8 -7.251 -1.903 -6.895 1.00 0.00 N ATOM 126 CA LYS A 8 -8.114 -1.176 -7.871 1.00 0.00 C ATOM 127 C LYS A 8 -9.435 -1.929 -8.059 1.00 0.00 C ATOM 128 O LYS A 8 -10.380 -1.407 -8.615 1.00 0.00 O ATOM 129 CB LYS A 8 -7.384 -1.084 -9.216 1.00 0.00 C ATOM 130 CG LYS A 8 -7.044 0.377 -9.519 1.00 0.00 C ATOM 131 CD LYS A 8 -5.650 0.702 -8.976 1.00 0.00 C ATOM 132 CE LYS A 8 -4.603 0.346 -10.029 1.00 0.00 C ATOM 133 NZ LYS A 8 -3.314 0.018 -9.359 1.00 0.00 N ATOM 0 H LYS A 8 -6.395 -2.296 -7.286 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.324 -0.175 -7.494 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.473 -1.681 -9.188 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -8.009 -1.494 -10.009 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.077 0.553 -10.594 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.785 1.035 -9.065 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -5.583 1.760 -8.723 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.465 0.143 -8.059 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.943 -0.503 -10.622 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.465 1.180 -10.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.601 -0.224 -10.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.988 0.840 -8.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.451 -0.791 -8.720 1.00 0.00 H new ATOM 147 N SER A 9 -9.508 -3.150 -7.605 1.00 0.00 N ATOM 148 CA SER A 9 -10.771 -3.928 -7.765 1.00 0.00 C ATOM 149 C SER A 9 -11.948 -3.113 -7.218 1.00 0.00 C ATOM 150 O SER A 9 -12.873 -2.785 -7.933 1.00 0.00 O ATOM 151 CB SER A 9 -10.654 -5.255 -7.005 1.00 0.00 C ATOM 152 OG SER A 9 -11.773 -5.411 -6.138 1.00 0.00 O ATOM 0 H SER A 9 -8.751 -3.642 -7.131 1.00 0.00 H new ATOM 0 HA SER A 9 -10.941 -4.135 -8.822 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.608 -6.086 -7.709 1.00 0.00 H new ATOM 0 HB3 SER A 9 -9.729 -5.275 -6.428 1.00 0.00 H new ATOM 0 HG SER A 9 -11.697 -6.260 -5.655 1.00 0.00 H new ATOM 158 N ASP A 10 -11.924 -2.787 -5.952 1.00 0.00 N ATOM 159 CA ASP A 10 -13.053 -1.995 -5.373 1.00 0.00 C ATOM 160 C ASP A 10 -12.527 -0.968 -4.356 1.00 0.00 C ATOM 161 O ASP A 10 -13.116 0.077 -4.165 1.00 0.00 O ATOM 162 CB ASP A 10 -14.038 -2.940 -4.680 1.00 0.00 C ATOM 163 CG ASP A 10 -13.381 -3.545 -3.439 1.00 0.00 C ATOM 164 OD1 ASP A 10 -13.475 -2.934 -2.386 1.00 0.00 O ATOM 165 OD2 ASP A 10 -12.796 -4.609 -3.563 1.00 0.00 O ATOM 0 H ASP A 10 -11.180 -3.031 -5.298 1.00 0.00 H new ATOM 0 HA ASP A 10 -13.557 -1.463 -6.180 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.941 -2.398 -4.398 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -14.342 -3.731 -5.365 1.00 0.00 H new ATOM 170 N GLY A 11 -11.422 -1.243 -3.706 1.00 0.00 N ATOM 171 CA GLY A 11 -10.888 -0.260 -2.718 1.00 0.00 C ATOM 172 C GLY A 11 -10.510 -0.965 -1.404 1.00 0.00 C ATOM 173 O GLY A 11 -10.233 -0.323 -0.410 1.00 0.00 O ATOM 0 H GLY A 11 -10.874 -2.096 -3.816 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -10.014 0.242 -3.132 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -11.635 0.510 -2.522 1.00 0.00 H new ATOM 177 N CYS A 12 -10.491 -2.274 -1.386 1.00 0.00 N ATOM 178 CA CYS A 12 -10.123 -2.992 -0.128 1.00 0.00 C ATOM 179 C CYS A 12 -8.607 -2.901 0.093 1.00 0.00 C ATOM 180 O CYS A 12 -7.943 -2.077 -0.498 1.00 0.00 O ATOM 181 CB CYS A 12 -10.544 -4.450 -0.231 1.00 0.00 C ATOM 182 SG CYS A 12 -11.853 -4.775 0.976 1.00 0.00 S ATOM 0 H CYS A 12 -10.713 -2.873 -2.182 1.00 0.00 H new ATOM 0 HA CYS A 12 -10.635 -2.530 0.716 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -10.899 -4.669 -1.238 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -9.691 -5.102 -0.045 1.00 0.00 H new ATOM 187 N LYS A 13 -8.051 -3.735 0.946 1.00 0.00 N ATOM 188 CA LYS A 13 -6.571 -3.667 1.191 1.00 0.00 C ATOM 189 C LYS A 13 -5.822 -4.401 0.078 1.00 0.00 C ATOM 190 O LYS A 13 -6.410 -5.078 -0.741 1.00 0.00 O ATOM 191 CB LYS A 13 -6.206 -4.285 2.557 1.00 0.00 C ATOM 192 CG LYS A 13 -6.984 -5.584 2.805 1.00 0.00 C ATOM 193 CD LYS A 13 -6.676 -6.596 1.702 1.00 0.00 C ATOM 194 CE LYS A 13 -6.906 -8.014 2.238 1.00 0.00 C ATOM 195 NZ LYS A 13 -8.086 -8.017 3.152 1.00 0.00 N ATOM 0 H LYS A 13 -8.550 -4.450 1.476 1.00 0.00 H new ATOM 0 HA LYS A 13 -6.277 -2.617 1.197 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.135 -4.487 2.593 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.423 -3.571 3.352 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.715 -5.999 3.776 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.054 -5.377 2.832 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.314 -6.414 0.837 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -5.645 -6.484 1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.072 -8.704 1.411 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.020 -8.361 2.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.511 -8.966 3.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.782 -7.759 4.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.788 -7.328 2.815 1.00 0.00 H new ATOM 209 N TYR A 14 -4.522 -4.253 0.028 1.00 0.00 N ATOM 210 CA TYR A 14 -3.737 -4.914 -1.032 1.00 0.00 C ATOM 211 C TYR A 14 -2.943 -6.080 -0.441 1.00 0.00 C ATOM 212 O TYR A 14 -2.196 -5.923 0.504 1.00 0.00 O ATOM 213 CB TYR A 14 -2.784 -3.884 -1.616 1.00 0.00 C ATOM 214 CG TYR A 14 -2.622 -4.121 -3.095 1.00 0.00 C ATOM 215 CD1 TYR A 14 -2.665 -5.422 -3.602 1.00 0.00 C ATOM 216 CD2 TYR A 14 -2.440 -3.036 -3.961 1.00 0.00 C ATOM 217 CE1 TYR A 14 -2.526 -5.642 -4.977 1.00 0.00 C ATOM 218 CE2 TYR A 14 -2.299 -3.256 -5.336 1.00 0.00 C ATOM 219 CZ TYR A 14 -2.343 -4.558 -5.843 1.00 0.00 C ATOM 220 OH TYR A 14 -2.206 -4.774 -7.198 1.00 0.00 O ATOM 0 H TYR A 14 -3.976 -3.696 0.686 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.397 -5.305 -1.807 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -3.167 -2.879 -1.439 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.816 -3.948 -1.120 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.806 -6.258 -2.933 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.408 -2.030 -3.568 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.560 -6.648 -5.370 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -2.156 -2.420 -6.005 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.088 -3.916 -7.656 1.00 0.00 H new ATOM 230 N ASP A 15 -3.107 -7.247 -0.990 1.00 0.00 N ATOM 231 CA ASP A 15 -2.376 -8.429 -0.466 1.00 0.00 C ATOM 232 C ASP A 15 -0.950 -8.448 -1.026 1.00 0.00 C ATOM 233 O ASP A 15 -0.634 -7.770 -1.982 1.00 0.00 O ATOM 234 CB ASP A 15 -3.145 -9.703 -0.876 1.00 0.00 C ATOM 235 CG ASP A 15 -2.181 -10.848 -1.230 1.00 0.00 C ATOM 236 OD1 ASP A 15 -1.567 -11.383 -0.324 1.00 0.00 O ATOM 237 OD2 ASP A 15 -2.079 -11.168 -2.404 1.00 0.00 O ATOM 0 H ASP A 15 -3.720 -7.434 -1.784 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.310 -8.383 0.621 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.799 -10.014 -0.061 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.784 -9.485 -1.732 1.00 0.00 H new ATOM 242 N CYS A 16 -0.097 -9.235 -0.431 1.00 0.00 N ATOM 243 CA CYS A 16 1.310 -9.322 -0.916 1.00 0.00 C ATOM 244 C CYS A 16 1.798 -10.774 -0.772 1.00 0.00 C ATOM 245 O CYS A 16 1.226 -11.559 -0.041 1.00 0.00 O ATOM 246 CB CYS A 16 2.197 -8.322 -0.122 1.00 0.00 C ATOM 247 SG CYS A 16 3.308 -9.158 1.061 1.00 0.00 S ATOM 0 H CYS A 16 -0.314 -9.824 0.373 1.00 0.00 H new ATOM 0 HA CYS A 16 1.374 -9.048 -1.969 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.792 -7.735 -0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.557 -7.623 0.417 1.00 0.00 H new ATOM 252 N PHE A 17 2.835 -11.140 -1.478 1.00 0.00 N ATOM 253 CA PHE A 17 3.333 -12.543 -1.393 1.00 0.00 C ATOM 254 C PHE A 17 4.697 -12.589 -0.692 1.00 0.00 C ATOM 255 O PHE A 17 4.791 -12.925 0.472 1.00 0.00 O ATOM 256 CB PHE A 17 3.469 -13.114 -2.809 1.00 0.00 C ATOM 257 CG PHE A 17 4.046 -14.512 -2.747 1.00 0.00 C ATOM 258 CD1 PHE A 17 3.903 -15.280 -1.586 1.00 0.00 C ATOM 259 CD2 PHE A 17 4.720 -15.038 -3.856 1.00 0.00 C ATOM 260 CE1 PHE A 17 4.436 -16.574 -1.533 1.00 0.00 C ATOM 261 CE2 PHE A 17 5.252 -16.331 -3.803 1.00 0.00 C ATOM 262 CZ PHE A 17 5.110 -17.099 -2.642 1.00 0.00 C ATOM 0 H PHE A 17 3.357 -10.530 -2.108 1.00 0.00 H new ATOM 0 HA PHE A 17 2.624 -13.136 -0.816 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.495 -13.135 -3.297 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.113 -12.472 -3.409 1.00 0.00 H new ATOM 0 HD1 PHE A 17 3.382 -14.875 -0.731 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.829 -14.446 -4.752 1.00 0.00 H new ATOM 0 HE1 PHE A 17 4.327 -17.167 -0.637 1.00 0.00 H new ATOM 0 HE2 PHE A 17 5.772 -16.736 -4.658 1.00 0.00 H new ATOM 0 HZ PHE A 17 5.521 -18.097 -2.601 1.00 0.00 H new ATOM 272 N TRP A 18 5.752 -12.274 -1.399 1.00 0.00 N ATOM 273 CA TRP A 18 7.116 -12.317 -0.786 1.00 0.00 C ATOM 274 C TRP A 18 7.067 -11.808 0.662 1.00 0.00 C ATOM 275 O TRP A 18 6.804 -10.650 0.914 1.00 0.00 O ATOM 276 CB TRP A 18 8.070 -11.440 -1.597 1.00 0.00 C ATOM 277 CG TRP A 18 9.359 -11.288 -0.858 1.00 0.00 C ATOM 278 CD1 TRP A 18 10.062 -10.143 -0.774 1.00 0.00 C ATOM 279 CD2 TRP A 18 10.106 -12.287 -0.100 1.00 0.00 C ATOM 280 NE1 TRP A 18 11.196 -10.367 -0.012 1.00 0.00 N ATOM 281 CE2 TRP A 18 11.267 -11.675 0.426 1.00 0.00 C ATOM 282 CE3 TRP A 18 9.894 -13.653 0.180 1.00 0.00 C ATOM 283 CZ2 TRP A 18 12.184 -12.383 1.202 1.00 0.00 C ATOM 284 CZ3 TRP A 18 10.818 -14.371 0.964 1.00 0.00 C ATOM 285 CH2 TRP A 18 11.961 -13.735 1.472 1.00 0.00 C ATOM 0 H TRP A 18 5.728 -11.988 -2.378 1.00 0.00 H new ATOM 0 HA TRP A 18 7.469 -13.348 -0.789 1.00 0.00 H new ATOM 0 HB2 TRP A 18 8.250 -11.888 -2.574 1.00 0.00 H new ATOM 0 HB3 TRP A 18 7.622 -10.462 -1.772 1.00 0.00 H new ATOM 0 HD1 TRP A 18 9.786 -9.202 -1.227 1.00 0.00 H new ATOM 0 HE1 TRP A 18 11.894 -9.654 0.200 1.00 0.00 H new ATOM 0 HE3 TRP A 18 9.018 -14.151 -0.209 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 13.062 -11.889 1.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 10.646 -15.416 1.175 1.00 0.00 H new ATOM 0 HH2 TRP A 18 12.667 -14.290 2.071 1.00 0.00 H new ATOM 296 N LEU A 19 7.326 -12.670 1.612 1.00 0.00 N ATOM 297 CA LEU A 19 7.304 -12.240 3.043 1.00 0.00 C ATOM 298 C LEU A 19 8.657 -11.607 3.402 1.00 0.00 C ATOM 299 O LEU A 19 9.685 -11.968 2.863 1.00 0.00 O ATOM 300 CB LEU A 19 7.063 -13.459 3.942 1.00 0.00 C ATOM 301 CG LEU A 19 5.644 -13.993 3.731 1.00 0.00 C ATOM 302 CD1 LEU A 19 5.578 -15.450 4.191 1.00 0.00 C ATOM 303 CD2 LEU A 19 4.656 -13.159 4.550 1.00 0.00 C ATOM 0 H LEU A 19 7.552 -13.653 1.459 1.00 0.00 H new ATOM 0 HA LEU A 19 6.505 -11.514 3.192 1.00 0.00 H new ATOM 0 HB2 LEU A 19 7.791 -14.238 3.715 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.205 -13.184 4.987 1.00 0.00 H new ATOM 0 HG LEU A 19 5.385 -13.929 2.674 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.569 -15.833 4.042 1.00 0.00 H new ATOM 0 HD12 LEU A 19 6.282 -16.047 3.611 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.836 -15.510 5.248 1.00 0.00 H new ATOM 0 HD21 LEU A 19 3.646 -13.540 4.399 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.914 -13.224 5.607 1.00 0.00 H new ATOM 0 HD23 LEU A 19 4.703 -12.119 4.228 1.00 0.00 H new ATOM 315 N GLY A 20 8.661 -10.666 4.309 1.00 0.00 N ATOM 316 CA GLY A 20 9.945 -10.013 4.702 1.00 0.00 C ATOM 317 C GLY A 20 10.066 -8.661 3.995 1.00 0.00 C ATOM 318 O GLY A 20 9.137 -8.192 3.371 1.00 0.00 O ATOM 0 H GLY A 20 7.832 -10.322 4.794 1.00 0.00 H new ATOM 0 HA2 GLY A 20 9.979 -9.875 5.783 1.00 0.00 H new ATOM 0 HA3 GLY A 20 10.787 -10.652 4.435 1.00 0.00 H new ATOM 322 N LYS A 21 11.206 -8.030 4.088 1.00 0.00 N ATOM 323 CA LYS A 21 11.385 -6.711 3.420 1.00 0.00 C ATOM 324 C LYS A 21 11.204 -6.875 1.909 1.00 0.00 C ATOM 325 O LYS A 21 11.688 -7.818 1.317 1.00 0.00 O ATOM 326 CB LYS A 21 12.793 -6.186 3.705 1.00 0.00 C ATOM 327 CG LYS A 21 12.750 -5.200 4.871 1.00 0.00 C ATOM 328 CD LYS A 21 13.605 -3.979 4.531 1.00 0.00 C ATOM 329 CE LYS A 21 12.992 -2.733 5.169 1.00 0.00 C ATOM 330 NZ LYS A 21 14.037 -2.007 5.944 1.00 0.00 N ATOM 0 H LYS A 21 12.020 -8.372 4.598 1.00 0.00 H new ATOM 0 HA LYS A 21 10.646 -6.007 3.802 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.459 -7.015 3.942 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.196 -5.697 2.818 1.00 0.00 H new ATOM 0 HG2 LYS A 21 11.722 -4.895 5.067 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.120 -5.676 5.779 1.00 0.00 H new ATOM 0 HD2 LYS A 21 14.623 -4.123 4.893 1.00 0.00 H new ATOM 0 HD3 LYS A 21 13.666 -3.854 3.450 1.00 0.00 H new ATOM 0 HE2 LYS A 21 12.578 -2.083 4.398 1.00 0.00 H new ATOM 0 HE3 LYS A 21 12.168 -3.015 5.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 13.620 -1.159 6.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 14.412 -2.629 6.689 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 14.809 -1.726 5.307 1.00 0.00 H new ATOM 344 N ASN A 22 10.514 -5.963 1.279 1.00 0.00 N ATOM 345 CA ASN A 22 10.310 -6.069 -0.196 1.00 0.00 C ATOM 346 C ASN A 22 10.878 -4.822 -0.876 1.00 0.00 C ATOM 347 O ASN A 22 10.297 -3.756 -0.829 1.00 0.00 O ATOM 348 CB ASN A 22 8.815 -6.182 -0.500 1.00 0.00 C ATOM 349 CG ASN A 22 8.622 -6.782 -1.895 1.00 0.00 C ATOM 350 OD1 ASN A 22 9.496 -6.690 -2.736 1.00 0.00 O ATOM 351 ND2 ASN A 22 7.507 -7.398 -2.176 1.00 0.00 N ATOM 0 H ASN A 22 10.083 -5.150 1.720 1.00 0.00 H new ATOM 0 HA ASN A 22 10.822 -6.955 -0.572 1.00 0.00 H new ATOM 0 HB2 ASN A 22 8.327 -6.808 0.247 1.00 0.00 H new ATOM 0 HB3 ASN A 22 8.347 -5.199 -0.447 1.00 0.00 H new ATOM 0 HD21 ASN A 22 7.367 -7.803 -3.102 1.00 0.00 H new ATOM 0 HD22 ASN A 22 6.775 -7.475 -1.470 1.00 0.00 H new ATOM 358 N GLU A 23 12.014 -4.945 -1.505 1.00 0.00 N ATOM 359 CA GLU A 23 12.626 -3.767 -2.183 1.00 0.00 C ATOM 360 C GLU A 23 11.753 -3.331 -3.367 1.00 0.00 C ATOM 361 O GLU A 23 11.826 -2.205 -3.822 1.00 0.00 O ATOM 362 CB GLU A 23 14.019 -4.149 -2.686 1.00 0.00 C ATOM 363 CG GLU A 23 14.793 -2.885 -3.054 1.00 0.00 C ATOM 364 CD GLU A 23 15.780 -3.203 -4.177 1.00 0.00 C ATOM 365 OE1 GLU A 23 15.577 -4.198 -4.853 1.00 0.00 O ATOM 366 OE2 GLU A 23 16.723 -2.447 -4.341 1.00 0.00 O ATOM 0 H GLU A 23 12.546 -5.812 -1.579 1.00 0.00 H new ATOM 0 HA GLU A 23 12.701 -2.940 -1.477 1.00 0.00 H new ATOM 0 HB2 GLU A 23 14.555 -4.705 -1.917 1.00 0.00 H new ATOM 0 HB3 GLU A 23 13.937 -4.803 -3.554 1.00 0.00 H new ATOM 0 HG2 GLU A 23 14.104 -2.103 -3.371 1.00 0.00 H new ATOM 0 HG3 GLU A 23 15.327 -2.505 -2.183 1.00 0.00 H new ATOM 373 N HIS A 24 10.928 -4.209 -3.872 1.00 0.00 N ATOM 374 CA HIS A 24 10.058 -3.833 -5.025 1.00 0.00 C ATOM 375 C HIS A 24 8.807 -3.114 -4.511 1.00 0.00 C ATOM 376 O HIS A 24 8.459 -2.044 -4.975 1.00 0.00 O ATOM 377 CB HIS A 24 9.646 -5.097 -5.786 1.00 0.00 C ATOM 378 CG HIS A 24 8.647 -4.739 -6.850 1.00 0.00 C ATOM 379 ND1 HIS A 24 7.357 -5.250 -6.858 1.00 0.00 N ATOM 380 CD2 HIS A 24 8.731 -3.920 -7.948 1.00 0.00 C ATOM 381 CE1 HIS A 24 6.725 -4.738 -7.931 1.00 0.00 C ATOM 382 NE2 HIS A 24 7.519 -3.921 -8.630 1.00 0.00 N ATOM 0 H HIS A 24 10.819 -5.167 -3.538 1.00 0.00 H new ATOM 0 HA HIS A 24 10.607 -3.169 -5.693 1.00 0.00 H new ATOM 0 HB2 HIS A 24 10.521 -5.564 -6.237 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.215 -5.824 -5.098 1.00 0.00 H new ATOM 0 HD2 HIS A 24 9.607 -3.359 -8.239 1.00 0.00 H new ATOM 0 HE1 HIS A 24 5.702 -4.960 -8.195 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.286 -3.409 -9.481 1.00 0.00 H new ATOM 390 N CYS A 25 8.131 -3.691 -3.557 1.00 0.00 N ATOM 391 CA CYS A 25 6.903 -3.044 -3.008 1.00 0.00 C ATOM 392 C CYS A 25 7.295 -1.758 -2.278 1.00 0.00 C ATOM 393 O CYS A 25 6.474 -0.899 -2.023 1.00 0.00 O ATOM 394 CB CYS A 25 6.221 -4.010 -2.033 1.00 0.00 C ATOM 395 SG CYS A 25 4.887 -3.162 -1.148 1.00 0.00 S ATOM 0 H CYS A 25 8.375 -4.585 -3.132 1.00 0.00 H new ATOM 0 HA CYS A 25 6.215 -2.802 -3.818 1.00 0.00 H new ATOM 0 HB2 CYS A 25 5.821 -4.866 -2.577 1.00 0.00 H new ATOM 0 HB3 CYS A 25 6.951 -4.397 -1.322 1.00 0.00 H new ATOM 400 N ASN A 26 8.547 -1.619 -1.941 1.00 0.00 N ATOM 401 CA ASN A 26 8.999 -0.391 -1.229 1.00 0.00 C ATOM 402 C ASN A 26 9.329 0.700 -2.250 1.00 0.00 C ATOM 403 O ASN A 26 8.813 1.797 -2.190 1.00 0.00 O ATOM 404 CB ASN A 26 10.246 -0.714 -0.407 1.00 0.00 C ATOM 405 CG ASN A 26 9.832 -1.340 0.926 1.00 0.00 C ATOM 406 OD1 ASN A 26 9.136 -0.635 1.776 1.00 0.00 O flip ATOM 407 ND2 ASN A 26 10.142 -2.484 1.195 1.00 0.00 N flip ATOM 0 H ASN A 26 9.279 -2.305 -2.128 1.00 0.00 H new ATOM 0 HA ASN A 26 8.206 -0.040 -0.568 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.890 -1.399 -0.958 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.823 0.194 -0.231 1.00 0.00 H new ATOM 0 HD21 ASN A 26 10.686 -3.035 0.531 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.858 -2.893 2.085 1.00 0.00 H new ATOM 414 N THR A 27 10.186 0.408 -3.187 1.00 0.00 N ATOM 415 CA THR A 27 10.542 1.430 -4.206 1.00 0.00 C ATOM 416 C THR A 27 9.266 1.985 -4.837 1.00 0.00 C ATOM 417 O THR A 27 9.154 3.166 -5.101 1.00 0.00 O ATOM 418 CB THR A 27 11.409 0.787 -5.293 1.00 0.00 C ATOM 419 OG1 THR A 27 11.601 1.710 -6.361 1.00 0.00 O ATOM 420 CG2 THR A 27 10.715 -0.468 -5.821 1.00 0.00 C ATOM 0 H THR A 27 10.654 -0.492 -3.290 1.00 0.00 H new ATOM 0 HA THR A 27 11.096 2.240 -3.730 1.00 0.00 H new ATOM 0 HB THR A 27 12.377 0.517 -4.871 1.00 0.00 H new ATOM 0 HG1 THR A 27 12.157 1.297 -7.054 1.00 0.00 H new ATOM 0 HG21 THR A 27 11.331 -0.926 -6.595 1.00 0.00 H new ATOM 0 HG22 THR A 27 10.572 -1.176 -5.004 1.00 0.00 H new ATOM 0 HG23 THR A 27 9.746 -0.198 -6.241 1.00 0.00 H new ATOM 428 N GLU A 28 8.300 1.143 -5.078 1.00 0.00 N ATOM 429 CA GLU A 28 7.028 1.621 -5.691 1.00 0.00 C ATOM 430 C GLU A 28 6.299 2.533 -4.701 1.00 0.00 C ATOM 431 O GLU A 28 5.623 3.468 -5.083 1.00 0.00 O ATOM 432 CB GLU A 28 6.136 0.421 -6.020 1.00 0.00 C ATOM 433 CG GLU A 28 5.782 -0.318 -4.727 1.00 0.00 C ATOM 434 CD GLU A 28 4.569 0.348 -4.075 1.00 0.00 C ATOM 435 OE1 GLU A 28 3.937 1.156 -4.735 1.00 0.00 O ATOM 436 OE2 GLU A 28 4.292 0.038 -2.928 1.00 0.00 O ATOM 0 H GLU A 28 8.336 0.144 -4.877 1.00 0.00 H new ATOM 0 HA GLU A 28 7.251 2.172 -6.605 1.00 0.00 H new ATOM 0 HB2 GLU A 28 5.228 0.755 -6.521 1.00 0.00 H new ATOM 0 HB3 GLU A 28 6.650 -0.251 -6.707 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.564 -1.364 -4.941 1.00 0.00 H new ATOM 0 HG3 GLU A 28 6.630 -0.303 -4.043 1.00 0.00 H new ATOM 443 N CYS A 29 6.430 2.263 -3.433 1.00 0.00 N ATOM 444 CA CYS A 29 5.744 3.104 -2.414 1.00 0.00 C ATOM 445 C CYS A 29 6.512 4.416 -2.220 1.00 0.00 C ATOM 446 O CYS A 29 5.991 5.372 -1.677 1.00 0.00 O ATOM 447 CB CYS A 29 5.681 2.345 -1.085 1.00 0.00 C ATOM 448 SG CYS A 29 4.065 2.615 -0.309 1.00 0.00 S ATOM 0 H CYS A 29 6.984 1.494 -3.057 1.00 0.00 H new ATOM 0 HA CYS A 29 4.733 3.328 -2.754 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.841 1.280 -1.254 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.476 2.686 -0.422 1.00 0.00 H new ATOM 453 N LYS A 30 7.747 4.477 -2.652 1.00 0.00 N ATOM 454 CA LYS A 30 8.527 5.739 -2.479 1.00 0.00 C ATOM 455 C LYS A 30 8.530 6.530 -3.796 1.00 0.00 C ATOM 456 O LYS A 30 9.119 7.589 -3.892 1.00 0.00 O ATOM 457 CB LYS A 30 9.973 5.401 -2.026 1.00 0.00 C ATOM 458 CG LYS A 30 10.938 5.290 -3.227 1.00 0.00 C ATOM 459 CD LYS A 30 12.382 5.384 -2.722 1.00 0.00 C ATOM 460 CE LYS A 30 13.094 4.047 -2.935 1.00 0.00 C ATOM 461 NZ LYS A 30 14.490 4.298 -3.390 1.00 0.00 N ATOM 0 H LYS A 30 8.244 3.715 -3.113 1.00 0.00 H new ATOM 0 HA LYS A 30 8.063 6.357 -1.710 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.330 6.172 -1.343 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.971 4.462 -1.473 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.783 4.345 -3.748 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.738 6.086 -3.944 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.911 6.176 -3.251 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.391 5.646 -1.664 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.099 3.473 -2.008 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.560 3.452 -3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.976 3.390 -3.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.474 4.829 -4.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.996 4.850 -2.669 1.00 0.00 H new ATOM 475 N ALA A 31 7.877 6.028 -4.809 1.00 0.00 N ATOM 476 CA ALA A 31 7.844 6.757 -6.109 1.00 0.00 C ATOM 477 C ALA A 31 7.223 8.138 -5.899 1.00 0.00 C ATOM 478 O ALA A 31 6.860 8.504 -4.798 1.00 0.00 O ATOM 479 CB ALA A 31 6.999 5.970 -7.112 1.00 0.00 C ATOM 0 H ALA A 31 7.366 5.146 -4.793 1.00 0.00 H new ATOM 0 HA ALA A 31 8.859 6.866 -6.492 1.00 0.00 H new ATOM 0 HB1 ALA A 31 6.974 6.502 -8.063 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.436 4.982 -7.260 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.984 5.864 -6.729 1.00 0.00 H new ATOM 485 N LYS A 32 7.091 8.910 -6.947 1.00 0.00 N ATOM 486 CA LYS A 32 6.485 10.263 -6.801 1.00 0.00 C ATOM 487 C LYS A 32 4.969 10.130 -6.732 1.00 0.00 C ATOM 488 O LYS A 32 4.279 10.986 -6.214 1.00 0.00 O ATOM 489 CB LYS A 32 6.874 11.139 -8.000 1.00 0.00 C ATOM 490 CG LYS A 32 6.250 10.575 -9.282 1.00 0.00 C ATOM 491 CD LYS A 32 5.151 11.521 -9.775 1.00 0.00 C ATOM 492 CE LYS A 32 4.072 10.716 -10.504 1.00 0.00 C ATOM 493 NZ LYS A 32 4.194 10.933 -11.974 1.00 0.00 N ATOM 0 H LYS A 32 7.376 8.661 -7.894 1.00 0.00 H new ATOM 0 HA LYS A 32 6.852 10.729 -5.887 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.534 12.162 -7.839 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.959 11.175 -8.098 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.015 10.457 -10.050 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.834 9.585 -9.092 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.713 12.057 -8.933 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.575 12.270 -10.444 1.00 0.00 H new ATOM 0 HE2 LYS A 32 4.176 9.656 -10.273 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.083 11.021 -10.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.460 10.386 -12.468 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.074 11.944 -12.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.133 10.621 -12.294 1.00 0.00 H new ATOM 507 N ASN A 33 4.451 9.060 -7.247 1.00 0.00 N ATOM 508 CA ASN A 33 2.974 8.855 -7.216 1.00 0.00 C ATOM 509 C ASN A 33 2.508 8.724 -5.763 1.00 0.00 C ATOM 510 O ASN A 33 1.330 8.784 -5.473 1.00 0.00 O ATOM 511 CB ASN A 33 2.606 7.579 -7.986 1.00 0.00 C ATOM 512 CG ASN A 33 3.692 6.520 -7.785 1.00 0.00 C ATOM 513 OD1 ASN A 33 4.616 6.423 -8.569 1.00 0.00 O ATOM 514 ND2 ASN A 33 3.619 5.717 -6.761 1.00 0.00 N ATOM 0 H ASN A 33 4.983 8.312 -7.691 1.00 0.00 H new ATOM 0 HA ASN A 33 2.485 9.709 -7.683 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.645 7.198 -7.639 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.496 7.803 -9.047 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.337 5.007 -6.617 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.844 5.798 -6.103 1.00 0.00 H new ATOM 521 N GLN A 34 3.422 8.549 -4.849 1.00 0.00 N ATOM 522 CA GLN A 34 3.026 8.417 -3.418 1.00 0.00 C ATOM 523 C GLN A 34 3.845 9.391 -2.569 1.00 0.00 C ATOM 524 O GLN A 34 3.341 10.389 -2.092 1.00 0.00 O ATOM 525 CB GLN A 34 3.282 6.982 -2.947 1.00 0.00 C ATOM 526 CG GLN A 34 1.982 6.178 -3.043 1.00 0.00 C ATOM 527 CD GLN A 34 2.238 4.731 -2.620 1.00 0.00 C ATOM 528 OE1 GLN A 34 2.598 3.857 -3.520 1.00 0.00 O flip ATOM 529 NE2 GLN A 34 2.106 4.392 -1.461 1.00 0.00 N flip ATOM 0 H GLN A 34 4.424 8.492 -5.030 1.00 0.00 H new ATOM 0 HA GLN A 34 1.966 8.649 -3.311 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.056 6.519 -3.559 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.647 6.984 -1.920 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.219 6.624 -2.405 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.600 6.206 -4.063 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.825 5.076 -0.758 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.277 3.423 -1.190 1.00 0.00 H new ATOM 538 N GLY A 35 5.105 9.114 -2.379 1.00 0.00 N ATOM 539 CA GLY A 35 5.951 10.028 -1.562 1.00 0.00 C ATOM 540 C GLY A 35 6.239 9.380 -0.209 1.00 0.00 C ATOM 541 O GLY A 35 6.198 10.025 0.821 1.00 0.00 O ATOM 0 H GLY A 35 5.585 8.296 -2.753 1.00 0.00 H new ATOM 0 HA2 GLY A 35 6.885 10.239 -2.083 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.443 10.982 -1.420 1.00 0.00 H new ATOM 545 N GLY A 36 6.534 8.110 -0.203 1.00 0.00 N ATOM 546 CA GLY A 36 6.828 7.419 1.084 1.00 0.00 C ATOM 547 C GLY A 36 8.126 6.624 0.944 1.00 0.00 C ATOM 548 O GLY A 36 9.005 6.981 0.186 1.00 0.00 O ATOM 0 H GLY A 36 6.584 7.520 -1.034 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.919 8.148 1.889 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.007 6.753 1.349 1.00 0.00 H new ATOM 552 N SER A 37 8.259 5.546 1.668 1.00 0.00 N ATOM 553 CA SER A 37 9.506 4.739 1.565 1.00 0.00 C ATOM 554 C SER A 37 9.469 3.584 2.572 1.00 0.00 C ATOM 555 O SER A 37 9.917 2.493 2.290 1.00 0.00 O ATOM 556 CB SER A 37 10.713 5.629 1.858 1.00 0.00 C ATOM 557 OG SER A 37 11.095 5.472 3.220 1.00 0.00 O ATOM 0 H SER A 37 7.562 5.191 2.323 1.00 0.00 H new ATOM 0 HA SER A 37 9.585 4.332 0.557 1.00 0.00 H new ATOM 0 HB2 SER A 37 11.543 5.363 1.203 1.00 0.00 H new ATOM 0 HB3 SER A 37 10.468 6.672 1.655 1.00 0.00 H new ATOM 0 HG SER A 37 11.870 6.041 3.410 1.00 0.00 H new ATOM 563 N TYR A 38 8.943 3.814 3.745 1.00 0.00 N ATOM 564 CA TYR A 38 8.890 2.720 4.757 1.00 0.00 C ATOM 565 C TYR A 38 7.747 1.763 4.415 1.00 0.00 C ATOM 566 O TYR A 38 6.697 2.171 3.956 1.00 0.00 O ATOM 567 CB TYR A 38 8.661 3.312 6.149 1.00 0.00 C ATOM 568 CG TYR A 38 9.953 3.895 6.670 1.00 0.00 C ATOM 569 CD1 TYR A 38 11.038 3.055 6.950 1.00 0.00 C ATOM 570 CD2 TYR A 38 10.067 5.276 6.875 1.00 0.00 C ATOM 571 CE1 TYR A 38 12.235 3.596 7.433 1.00 0.00 C ATOM 572 CE2 TYR A 38 11.265 5.817 7.358 1.00 0.00 C ATOM 573 CZ TYR A 38 12.349 4.977 7.637 1.00 0.00 C ATOM 574 OH TYR A 38 13.529 5.510 8.112 1.00 0.00 O ATOM 0 H TYR A 38 8.550 4.706 4.045 1.00 0.00 H new ATOM 0 HA TYR A 38 9.835 2.177 4.749 1.00 0.00 H new ATOM 0 HB2 TYR A 38 7.893 4.085 6.105 1.00 0.00 H new ATOM 0 HB3 TYR A 38 8.298 2.541 6.828 1.00 0.00 H new ATOM 0 HD1 TYR A 38 10.951 1.990 6.793 1.00 0.00 H new ATOM 0 HD2 TYR A 38 9.230 5.924 6.660 1.00 0.00 H new ATOM 0 HE1 TYR A 38 13.072 2.948 7.649 1.00 0.00 H new ATOM 0 HE2 TYR A 38 11.352 6.882 7.515 1.00 0.00 H new ATOM 0 HH TYR A 38 13.439 6.482 8.195 1.00 0.00 H new ATOM 584 N GLY A 39 7.942 0.493 4.633 1.00 0.00 N ATOM 585 CA GLY A 39 6.871 -0.496 4.322 1.00 0.00 C ATOM 586 C GLY A 39 7.464 -1.908 4.359 1.00 0.00 C ATOM 587 O GLY A 39 8.605 -2.099 4.728 1.00 0.00 O ATOM 0 H GLY A 39 8.800 0.095 5.015 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.059 -0.410 5.044 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.446 -0.293 3.339 1.00 0.00 H new ATOM 591 N TYR A 40 6.703 -2.901 3.981 1.00 0.00 N ATOM 592 CA TYR A 40 7.240 -4.293 4.001 1.00 0.00 C ATOM 593 C TYR A 40 6.173 -5.269 3.508 1.00 0.00 C ATOM 594 O TYR A 40 5.182 -4.886 2.919 1.00 0.00 O ATOM 595 CB TYR A 40 7.643 -4.666 5.429 1.00 0.00 C ATOM 596 CG TYR A 40 6.473 -4.442 6.353 1.00 0.00 C ATOM 597 CD1 TYR A 40 6.206 -3.162 6.850 1.00 0.00 C ATOM 598 CD2 TYR A 40 5.652 -5.517 6.709 1.00 0.00 C ATOM 599 CE1 TYR A 40 5.116 -2.956 7.703 1.00 0.00 C ATOM 600 CE2 TYR A 40 4.563 -5.312 7.564 1.00 0.00 C ATOM 601 CZ TYR A 40 4.294 -4.031 8.061 1.00 0.00 C ATOM 602 OH TYR A 40 3.219 -3.827 8.903 1.00 0.00 O ATOM 0 H TYR A 40 5.739 -2.810 3.661 1.00 0.00 H new ATOM 0 HA TYR A 40 8.110 -4.348 3.347 1.00 0.00 H new ATOM 0 HB2 TYR A 40 7.958 -5.709 5.469 1.00 0.00 H new ATOM 0 HB3 TYR A 40 8.493 -4.063 5.748 1.00 0.00 H new ATOM 0 HD1 TYR A 40 6.841 -2.333 6.575 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.858 -6.505 6.324 1.00 0.00 H new ATOM 0 HE1 TYR A 40 4.909 -1.967 8.085 1.00 0.00 H new ATOM 0 HE2 TYR A 40 3.930 -6.142 7.840 1.00 0.00 H new ATOM 0 HH TYR A 40 2.752 -4.676 9.049 1.00 0.00 H new ATOM 612 N CYS A 41 6.373 -6.533 3.750 1.00 0.00 N ATOM 613 CA CYS A 41 5.383 -7.553 3.305 1.00 0.00 C ATOM 614 C CYS A 41 4.985 -8.413 4.510 1.00 0.00 C ATOM 615 O CYS A 41 5.777 -9.179 5.016 1.00 0.00 O ATOM 616 CB CYS A 41 6.026 -8.447 2.242 1.00 0.00 C ATOM 617 SG CYS A 41 5.109 -8.320 0.684 1.00 0.00 S ATOM 0 H CYS A 41 7.185 -6.907 4.240 1.00 0.00 H new ATOM 0 HA CYS A 41 4.503 -7.062 2.889 1.00 0.00 H new ATOM 0 HB2 CYS A 41 7.064 -8.152 2.087 1.00 0.00 H new ATOM 0 HB3 CYS A 41 6.036 -9.482 2.584 1.00 0.00 H new ATOM 622 N TYR A 42 3.770 -8.301 4.972 1.00 0.00 N ATOM 623 CA TYR A 42 3.352 -9.126 6.138 1.00 0.00 C ATOM 624 C TYR A 42 2.745 -10.423 5.637 1.00 0.00 C ATOM 625 O TYR A 42 2.854 -10.745 4.470 1.00 0.00 O ATOM 626 CB TYR A 42 2.333 -8.374 6.970 1.00 0.00 C ATOM 627 CG TYR A 42 2.482 -8.771 8.421 1.00 0.00 C ATOM 628 CD1 TYR A 42 3.757 -8.862 8.995 1.00 0.00 C ATOM 629 CD2 TYR A 42 1.347 -9.052 9.189 1.00 0.00 C ATOM 630 CE1 TYR A 42 3.894 -9.233 10.337 1.00 0.00 C ATOM 631 CE2 TYR A 42 1.485 -9.422 10.533 1.00 0.00 C ATOM 632 CZ TYR A 42 2.760 -9.513 11.107 1.00 0.00 C ATOM 633 OH TYR A 42 2.898 -9.878 12.431 1.00 0.00 O ATOM 0 H TYR A 42 3.054 -7.679 4.596 1.00 0.00 H new ATOM 0 HA TYR A 42 4.222 -9.341 6.758 1.00 0.00 H new ATOM 0 HB2 TYR A 42 2.477 -7.299 6.858 1.00 0.00 H new ATOM 0 HB3 TYR A 42 1.325 -8.598 6.621 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.633 -8.646 8.402 1.00 0.00 H new ATOM 0 HD2 TYR A 42 0.365 -8.984 8.746 1.00 0.00 H new ATOM 0 HE1 TYR A 42 4.877 -9.303 10.779 1.00 0.00 H new ATOM 0 HE2 TYR A 42 0.609 -9.637 11.127 1.00 0.00 H new ATOM 0 HH TYR A 42 2.013 -10.036 12.821 1.00 0.00 H new ATOM 643 N ALA A 43 2.108 -11.172 6.516 1.00 0.00 N ATOM 644 CA ALA A 43 1.479 -12.474 6.111 1.00 0.00 C ATOM 645 C ALA A 43 1.072 -12.420 4.651 1.00 0.00 C ATOM 646 O ALA A 43 1.456 -13.247 3.855 1.00 0.00 O ATOM 647 CB ALA A 43 0.242 -12.734 6.977 1.00 0.00 C ATOM 0 H ALA A 43 1.998 -10.933 7.502 1.00 0.00 H new ATOM 0 HA ALA A 43 2.200 -13.279 6.251 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -0.215 -13.679 6.684 1.00 0.00 H new ATOM 0 HB2 ALA A 43 0.536 -12.783 8.026 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -0.476 -11.925 6.839 1.00 0.00 H new ATOM 653 N PHE A 44 0.318 -11.433 4.299 1.00 0.00 N ATOM 654 CA PHE A 44 -0.116 -11.283 2.884 1.00 0.00 C ATOM 655 C PHE A 44 -0.643 -9.861 2.652 1.00 0.00 C ATOM 656 O PHE A 44 -1.754 -9.672 2.195 1.00 0.00 O ATOM 657 CB PHE A 44 -1.221 -12.302 2.579 1.00 0.00 C ATOM 658 CG PHE A 44 -0.609 -13.677 2.489 1.00 0.00 C ATOM 659 CD1 PHE A 44 0.142 -14.035 1.364 1.00 0.00 C ATOM 660 CD2 PHE A 44 -0.774 -14.588 3.539 1.00 0.00 C ATOM 661 CE1 PHE A 44 0.725 -15.304 1.286 1.00 0.00 C ATOM 662 CE2 PHE A 44 -0.188 -15.857 3.463 1.00 0.00 C ATOM 663 CZ PHE A 44 0.562 -16.215 2.337 1.00 0.00 C ATOM 0 H PHE A 44 -0.024 -10.711 4.933 1.00 0.00 H new ATOM 0 HA PHE A 44 0.733 -11.461 2.223 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -1.981 -12.278 3.360 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -1.718 -12.049 1.643 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.272 -13.331 0.555 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -1.353 -14.312 4.408 1.00 0.00 H new ATOM 0 HE1 PHE A 44 1.301 -15.581 0.415 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -0.315 -16.560 4.273 1.00 0.00 H new ATOM 0 HZ PHE A 44 1.015 -17.194 2.279 1.00 0.00 H new ATOM 673 N ALA A 45 0.143 -8.852 2.955 1.00 0.00 N ATOM 674 CA ALA A 45 -0.337 -7.450 2.735 1.00 0.00 C ATOM 675 C ALA A 45 0.830 -6.461 2.885 1.00 0.00 C ATOM 676 O ALA A 45 1.499 -6.424 3.900 1.00 0.00 O ATOM 677 CB ALA A 45 -1.428 -7.117 3.759 1.00 0.00 C ATOM 0 H ALA A 45 1.084 -8.937 3.340 1.00 0.00 H new ATOM 0 HA ALA A 45 -0.743 -7.367 1.727 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -1.778 -6.097 3.599 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.262 -7.809 3.640 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.022 -7.208 4.766 1.00 0.00 H new ATOM 683 N CYS A 46 1.073 -5.652 1.878 1.00 0.00 N ATOM 684 CA CYS A 46 2.191 -4.660 1.960 1.00 0.00 C ATOM 685 C CYS A 46 1.728 -3.429 2.757 1.00 0.00 C ATOM 686 O CYS A 46 0.716 -2.830 2.454 1.00 0.00 O ATOM 687 CB CYS A 46 2.601 -4.230 0.542 1.00 0.00 C ATOM 688 SG CYS A 46 4.388 -4.450 0.331 1.00 0.00 S ATOM 0 H CYS A 46 0.545 -5.637 1.005 1.00 0.00 H new ATOM 0 HA CYS A 46 3.045 -5.116 2.461 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.062 -4.821 -0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.331 -3.187 0.375 1.00 0.00 H new ATOM 693 N TRP A 47 2.463 -3.051 3.772 1.00 0.00 N ATOM 694 CA TRP A 47 2.064 -1.862 4.589 1.00 0.00 C ATOM 695 C TRP A 47 2.931 -0.658 4.206 1.00 0.00 C ATOM 696 O TRP A 47 4.091 -0.800 3.871 1.00 0.00 O ATOM 697 CB TRP A 47 2.266 -2.180 6.076 1.00 0.00 C ATOM 698 CG TRP A 47 1.712 -1.069 6.918 1.00 0.00 C ATOM 699 CD1 TRP A 47 2.224 0.181 6.998 1.00 0.00 C ATOM 700 CD2 TRP A 47 0.553 -1.090 7.802 1.00 0.00 C ATOM 701 NE1 TRP A 47 1.453 0.926 7.875 1.00 0.00 N ATOM 702 CE2 TRP A 47 0.410 0.186 8.394 1.00 0.00 C ATOM 703 CE3 TRP A 47 -0.380 -2.087 8.143 1.00 0.00 C ATOM 704 CZ2 TRP A 47 -0.620 0.466 9.292 1.00 0.00 C ATOM 705 CZ3 TRP A 47 -1.419 -1.807 9.048 1.00 0.00 C ATOM 706 CH2 TRP A 47 -1.538 -0.532 9.620 1.00 0.00 C ATOM 0 H TRP A 47 3.322 -3.513 4.071 1.00 0.00 H new ATOM 0 HA TRP A 47 1.016 -1.627 4.400 1.00 0.00 H new ATOM 0 HB2 TRP A 47 1.771 -3.118 6.326 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.327 -2.313 6.287 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.092 0.539 6.465 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.634 1.902 8.109 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -0.297 -3.072 7.707 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -0.706 1.449 9.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.130 -2.579 9.304 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.339 -0.323 10.313 1.00 0.00 H new ATOM 717 N CYS A 48 2.383 0.528 4.261 1.00 0.00 N ATOM 718 CA CYS A 48 3.187 1.734 3.908 1.00 0.00 C ATOM 719 C CYS A 48 2.809 2.881 4.845 1.00 0.00 C ATOM 720 O CYS A 48 1.717 2.928 5.374 1.00 0.00 O ATOM 721 CB CYS A 48 2.912 2.136 2.457 1.00 0.00 C ATOM 722 SG CYS A 48 4.467 2.637 1.672 1.00 0.00 S ATOM 0 H CYS A 48 1.418 0.713 4.534 1.00 0.00 H new ATOM 0 HA CYS A 48 4.248 1.509 4.016 1.00 0.00 H new ATOM 0 HB2 CYS A 48 2.469 1.301 1.914 1.00 0.00 H new ATOM 0 HB3 CYS A 48 2.194 2.955 2.424 1.00 0.00 H new ATOM 727 N GLU A 49 3.706 3.798 5.066 1.00 0.00 N ATOM 728 CA GLU A 49 3.399 4.934 5.980 1.00 0.00 C ATOM 729 C GLU A 49 4.317 6.112 5.658 1.00 0.00 C ATOM 730 O GLU A 49 5.431 5.936 5.207 1.00 0.00 O ATOM 731 CB GLU A 49 3.639 4.489 7.424 1.00 0.00 C ATOM 732 CG GLU A 49 5.039 3.881 7.531 1.00 0.00 C ATOM 733 CD GLU A 49 5.325 3.497 8.983 1.00 0.00 C ATOM 734 OE1 GLU A 49 5.394 4.391 9.810 1.00 0.00 O ATOM 735 OE2 GLU A 49 5.473 2.314 9.245 1.00 0.00 O ATOM 0 H GLU A 49 4.639 3.812 4.654 1.00 0.00 H new ATOM 0 HA GLU A 49 2.360 5.238 5.851 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.545 5.338 8.100 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.887 3.758 7.723 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.114 3.002 6.891 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.784 4.595 7.180 1.00 0.00 H new ATOM 742 N GLY A 50 3.864 7.312 5.893 1.00 0.00 N ATOM 743 CA GLY A 50 4.721 8.497 5.607 1.00 0.00 C ATOM 744 C GLY A 50 4.333 9.106 4.257 1.00 0.00 C ATOM 745 O GLY A 50 5.173 9.569 3.512 1.00 0.00 O ATOM 0 H GLY A 50 2.940 7.523 6.270 1.00 0.00 H new ATOM 0 HA2 GLY A 50 4.606 9.239 6.397 1.00 0.00 H new ATOM 0 HA3 GLY A 50 5.771 8.203 5.595 1.00 0.00 H new ATOM 749 N LEU A 51 3.069 9.115 3.938 1.00 0.00 N ATOM 750 CA LEU A 51 2.634 9.703 2.637 1.00 0.00 C ATOM 751 C LEU A 51 1.619 10.820 2.897 1.00 0.00 C ATOM 752 O LEU A 51 0.958 10.826 3.915 1.00 0.00 O ATOM 753 CB LEU A 51 1.990 8.619 1.771 1.00 0.00 C ATOM 754 CG LEU A 51 1.073 7.752 2.630 1.00 0.00 C ATOM 755 CD1 LEU A 51 -0.228 7.482 1.873 1.00 0.00 C ATOM 756 CD2 LEU A 51 1.769 6.424 2.934 1.00 0.00 C ATOM 0 H LEU A 51 2.318 8.742 4.519 1.00 0.00 H new ATOM 0 HA LEU A 51 3.501 10.111 2.117 1.00 0.00 H new ATOM 0 HB2 LEU A 51 1.421 9.077 0.962 1.00 0.00 H new ATOM 0 HB3 LEU A 51 2.761 8.003 1.309 1.00 0.00 H new ATOM 0 HG LEU A 51 0.850 8.270 3.563 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -0.884 6.863 2.485 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -0.724 8.427 1.652 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.005 6.963 0.941 1.00 0.00 H new ATOM 0 HD21 LEU A 51 1.116 5.803 3.547 1.00 0.00 H new ATOM 0 HD22 LEU A 51 1.990 5.907 2.000 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.698 6.615 3.471 1.00 0.00 H new ATOM 768 N PRO A 52 1.525 11.735 1.960 1.00 0.00 N ATOM 769 CA PRO A 52 0.596 12.865 2.071 1.00 0.00 C ATOM 770 C PRO A 52 -0.844 12.355 2.150 1.00 0.00 C ATOM 771 O PRO A 52 -1.159 11.278 1.683 1.00 0.00 O ATOM 772 CB PRO A 52 0.809 13.683 0.787 1.00 0.00 C ATOM 773 CG PRO A 52 1.898 12.952 -0.057 1.00 0.00 C ATOM 774 CD PRO A 52 2.336 11.708 0.735 1.00 0.00 C ATOM 0 HA PRO A 52 0.773 13.461 2.967 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -0.121 13.764 0.225 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.126 14.698 1.027 1.00 0.00 H new ATOM 0 HG2 PRO A 52 1.501 12.667 -1.031 1.00 0.00 H new ATOM 0 HG3 PRO A 52 2.748 13.610 -0.239 1.00 0.00 H new ATOM 0 HD2 PRO A 52 2.161 10.795 0.165 1.00 0.00 H new ATOM 0 HD3 PRO A 52 3.401 11.741 0.965 1.00 0.00 H new ATOM 782 N GLU A 53 -1.722 13.121 2.738 1.00 0.00 N ATOM 783 CA GLU A 53 -3.141 12.681 2.844 1.00 0.00 C ATOM 784 C GLU A 53 -3.863 12.955 1.522 1.00 0.00 C ATOM 785 O GLU A 53 -5.043 12.702 1.386 1.00 0.00 O ATOM 786 CB GLU A 53 -3.835 13.456 3.969 1.00 0.00 C ATOM 787 CG GLU A 53 -4.044 14.912 3.535 1.00 0.00 C ATOM 788 CD GLU A 53 -3.779 15.844 4.718 1.00 0.00 C ATOM 789 OE1 GLU A 53 -4.266 15.553 5.798 1.00 0.00 O ATOM 790 OE2 GLU A 53 -3.093 16.834 4.525 1.00 0.00 O ATOM 0 H GLU A 53 -1.518 14.032 3.149 1.00 0.00 H new ATOM 0 HA GLU A 53 -3.172 11.614 3.062 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -4.794 12.995 4.205 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -3.232 13.419 4.876 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.374 15.156 2.710 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -5.062 15.051 3.171 1.00 0.00 H new ATOM 797 N SER A 54 -3.165 13.475 0.548 1.00 0.00 N ATOM 798 CA SER A 54 -3.817 13.769 -0.759 1.00 0.00 C ATOM 799 C SER A 54 -3.897 12.489 -1.598 1.00 0.00 C ATOM 800 O SER A 54 -4.596 12.430 -2.591 1.00 0.00 O ATOM 801 CB SER A 54 -3.002 14.837 -1.503 1.00 0.00 C ATOM 802 OG SER A 54 -2.425 14.273 -2.673 1.00 0.00 O ATOM 0 H SER A 54 -2.173 13.708 0.602 1.00 0.00 H new ATOM 0 HA SER A 54 -4.827 14.141 -0.588 1.00 0.00 H new ATOM 0 HB2 SER A 54 -3.644 15.676 -1.771 1.00 0.00 H new ATOM 0 HB3 SER A 54 -2.220 15.229 -0.853 1.00 0.00 H new ATOM 0 HG SER A 54 -1.907 14.958 -3.145 1.00 0.00 H new ATOM 808 N THR A 55 -3.192 11.459 -1.208 1.00 0.00 N ATOM 809 CA THR A 55 -3.242 10.189 -1.989 1.00 0.00 C ATOM 810 C THR A 55 -4.238 9.221 -1.328 1.00 0.00 C ATOM 811 O THR A 55 -4.292 9.126 -0.118 1.00 0.00 O ATOM 812 CB THR A 55 -1.851 9.551 -2.022 1.00 0.00 C ATOM 813 OG1 THR A 55 -0.976 10.368 -2.789 1.00 0.00 O ATOM 814 CG2 THR A 55 -1.942 8.161 -2.655 1.00 0.00 C ATOM 0 H THR A 55 -2.587 11.443 -0.387 1.00 0.00 H new ATOM 0 HA THR A 55 -3.564 10.402 -3.008 1.00 0.00 H new ATOM 0 HB THR A 55 -1.466 9.461 -1.006 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.084 9.962 -2.810 1.00 0.00 H new ATOM 0 HG21 THR A 55 -0.952 7.706 -2.679 1.00 0.00 H new ATOM 0 HG22 THR A 55 -2.614 7.536 -2.066 1.00 0.00 H new ATOM 0 HG23 THR A 55 -2.325 8.249 -3.672 1.00 0.00 H new ATOM 822 N PRO A 56 -4.999 8.529 -2.148 1.00 0.00 N ATOM 823 CA PRO A 56 -5.996 7.566 -1.660 1.00 0.00 C ATOM 824 C PRO A 56 -5.298 6.393 -0.965 1.00 0.00 C ATOM 825 O PRO A 56 -4.378 5.805 -1.495 1.00 0.00 O ATOM 826 CB PRO A 56 -6.727 7.082 -2.921 1.00 0.00 C ATOM 827 CG PRO A 56 -6.043 7.759 -4.146 1.00 0.00 C ATOM 828 CD PRO A 56 -4.920 8.660 -3.607 1.00 0.00 C ATOM 0 HA PRO A 56 -6.679 8.008 -0.934 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -6.673 5.996 -3.003 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -7.784 7.346 -2.877 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -5.639 7.007 -4.824 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -6.766 8.345 -4.714 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.946 8.343 -3.980 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -5.060 9.695 -3.919 1.00 0.00 H new ATOM 836 N THR A 57 -5.729 6.047 0.217 1.00 0.00 N ATOM 837 CA THR A 57 -5.084 4.914 0.935 1.00 0.00 C ATOM 838 C THR A 57 -6.147 4.110 1.685 1.00 0.00 C ATOM 839 O THR A 57 -6.741 4.584 2.632 1.00 0.00 O ATOM 840 CB THR A 57 -4.060 5.461 1.933 1.00 0.00 C ATOM 841 OG1 THR A 57 -4.568 6.645 2.530 1.00 0.00 O ATOM 842 CG2 THR A 57 -2.754 5.774 1.204 1.00 0.00 C ATOM 0 H THR A 57 -6.497 6.498 0.714 1.00 0.00 H new ATOM 0 HA THR A 57 -4.583 4.267 0.215 1.00 0.00 H new ATOM 0 HB THR A 57 -3.872 4.717 2.707 1.00 0.00 H new ATOM 0 HG1 THR A 57 -4.058 7.418 2.209 1.00 0.00 H new ATOM 0 HG21 THR A 57 -2.025 6.163 1.915 1.00 0.00 H new ATOM 0 HG22 THR A 57 -2.365 4.864 0.747 1.00 0.00 H new ATOM 0 HG23 THR A 57 -2.939 6.518 0.429 1.00 0.00 H new ATOM 850 N TYR A 58 -6.381 2.891 1.270 1.00 0.00 N ATOM 851 CA TYR A 58 -7.397 2.044 1.959 1.00 0.00 C ATOM 852 C TYR A 58 -7.261 2.240 3.480 1.00 0.00 C ATOM 853 O TYR A 58 -6.163 2.198 4.000 1.00 0.00 O ATOM 854 CB TYR A 58 -7.139 0.576 1.597 1.00 0.00 C ATOM 855 CG TYR A 58 -7.828 -0.335 2.585 1.00 0.00 C ATOM 856 CD1 TYR A 58 -9.196 -0.595 2.459 1.00 0.00 C ATOM 857 CD2 TYR A 58 -7.096 -0.926 3.622 1.00 0.00 C ATOM 858 CE1 TYR A 58 -9.834 -1.445 3.369 1.00 0.00 C ATOM 859 CE2 TYR A 58 -7.733 -1.774 4.533 1.00 0.00 C ATOM 860 CZ TYR A 58 -9.102 -2.034 4.408 1.00 0.00 C ATOM 861 OH TYR A 58 -9.731 -2.872 5.306 1.00 0.00 O ATOM 0 H TYR A 58 -5.910 2.446 0.482 1.00 0.00 H new ATOM 0 HA TYR A 58 -8.403 2.325 1.648 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -7.503 0.373 0.590 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -6.067 0.378 1.595 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -9.761 -0.139 1.659 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.039 -0.727 3.718 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -10.890 -1.647 3.270 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.168 -2.228 5.333 1.00 0.00 H new ATOM 0 HH TYR A 58 -9.080 -3.196 5.962 1.00 0.00 H new ATOM 871 N PRO A 59 -8.373 2.487 4.151 1.00 0.00 N ATOM 872 CA PRO A 59 -9.718 2.510 3.533 1.00 0.00 C ATOM 873 C PRO A 59 -9.875 3.716 2.589 1.00 0.00 C ATOM 874 O PRO A 59 -9.105 4.655 2.628 1.00 0.00 O ATOM 875 CB PRO A 59 -10.688 2.642 4.717 1.00 0.00 C ATOM 876 CG PRO A 59 -9.831 2.802 6.009 1.00 0.00 C ATOM 877 CD PRO A 59 -8.351 2.751 5.592 1.00 0.00 C ATOM 0 HA PRO A 59 -9.901 1.619 2.933 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -11.343 3.503 4.582 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -11.328 1.763 4.788 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.057 3.746 6.505 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -10.057 2.007 6.720 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.846 3.691 5.814 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.816 1.967 6.129 1.00 0.00 H new ATOM 885 N LEU A 60 -10.869 3.686 1.735 1.00 0.00 N ATOM 886 CA LEU A 60 -11.075 4.816 0.782 1.00 0.00 C ATOM 887 C LEU A 60 -12.364 5.583 1.144 1.00 0.00 C ATOM 888 O LEU A 60 -13.431 5.005 1.178 1.00 0.00 O ATOM 889 CB LEU A 60 -11.204 4.254 -0.634 1.00 0.00 C ATOM 890 CG LEU A 60 -10.166 4.914 -1.536 1.00 0.00 C ATOM 891 CD1 LEU A 60 -8.888 4.073 -1.544 1.00 0.00 C ATOM 892 CD2 LEU A 60 -10.720 5.015 -2.958 1.00 0.00 C ATOM 0 H LEU A 60 -11.546 2.927 1.658 1.00 0.00 H new ATOM 0 HA LEU A 60 -10.226 5.497 0.840 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -11.059 3.174 -0.623 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -12.207 4.437 -1.020 1.00 0.00 H new ATOM 0 HG LEU A 60 -9.940 5.912 -1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -8.146 4.545 -2.189 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -8.494 4.000 -0.530 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -9.112 3.074 -1.919 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.980 5.486 -3.604 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.945 4.016 -3.332 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -11.631 5.614 -2.952 1.00 0.00 H new ATOM 904 N PRO A 61 -12.222 6.866 1.405 1.00 0.00 N ATOM 905 CA PRO A 61 -13.365 7.720 1.765 1.00 0.00 C ATOM 906 C PRO A 61 -14.270 7.955 0.549 1.00 0.00 C ATOM 907 O PRO A 61 -15.295 8.599 0.647 1.00 0.00 O ATOM 908 CB PRO A 61 -12.735 9.046 2.214 1.00 0.00 C ATOM 909 CG PRO A 61 -11.212 8.969 1.889 1.00 0.00 C ATOM 910 CD PRO A 61 -10.925 7.549 1.371 1.00 0.00 C ATOM 0 HA PRO A 61 -13.985 7.267 2.538 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -13.197 9.886 1.695 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -12.893 9.205 3.281 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -10.941 9.713 1.140 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -10.618 9.181 2.778 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -10.517 7.572 0.361 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -10.194 7.040 1.999 1.00 0.00 H new ATOM 918 N ASN A 62 -13.899 7.453 -0.594 1.00 0.00 N ATOM 919 CA ASN A 62 -14.743 7.669 -1.809 1.00 0.00 C ATOM 920 C ASN A 62 -15.558 6.412 -2.117 1.00 0.00 C ATOM 921 O ASN A 62 -16.583 6.473 -2.768 1.00 0.00 O ATOM 922 CB ASN A 62 -13.849 8.000 -3.006 1.00 0.00 C ATOM 923 CG ASN A 62 -14.457 9.166 -3.786 1.00 0.00 C ATOM 924 OD1 ASN A 62 -13.755 10.067 -4.203 1.00 0.00 O ATOM 925 ND2 ASN A 62 -15.744 9.188 -4.003 1.00 0.00 N ATOM 0 H ASN A 62 -13.052 6.904 -0.743 1.00 0.00 H new ATOM 0 HA ASN A 62 -15.424 8.499 -1.620 1.00 0.00 H new ATOM 0 HB2 ASN A 62 -12.847 8.259 -2.665 1.00 0.00 H new ATOM 0 HB3 ASN A 62 -13.750 7.128 -3.652 1.00 0.00 H new ATOM 0 HD21 ASN A 62 -16.161 9.961 -4.522 1.00 0.00 H new ATOM 0 HD22 ASN A 62 -16.333 8.432 -3.653 1.00 0.00 H new ATOM 932 N LYS A 63 -15.117 5.273 -1.663 1.00 0.00 N ATOM 933 CA LYS A 63 -15.879 4.025 -1.943 1.00 0.00 C ATOM 934 C LYS A 63 -15.554 2.979 -0.878 1.00 0.00 C ATOM 935 O LYS A 63 -14.607 2.229 -0.998 1.00 0.00 O ATOM 936 CB LYS A 63 -15.491 3.488 -3.323 1.00 0.00 C ATOM 937 CG LYS A 63 -14.019 3.800 -3.600 1.00 0.00 C ATOM 938 CD LYS A 63 -13.387 2.635 -4.363 1.00 0.00 C ATOM 939 CE LYS A 63 -12.703 3.163 -5.623 1.00 0.00 C ATOM 940 NZ LYS A 63 -13.487 2.752 -6.821 1.00 0.00 N ATOM 0 H LYS A 63 -14.267 5.152 -1.113 1.00 0.00 H new ATOM 0 HA LYS A 63 -16.947 4.240 -1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -15.659 2.412 -3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -16.120 3.940 -4.090 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -13.934 4.718 -4.181 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -13.488 3.965 -2.662 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.662 2.122 -3.730 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -14.150 1.904 -4.630 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.626 4.249 -5.580 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.687 2.774 -5.689 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -13.023 3.111 -7.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.538 1.714 -6.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -14.448 3.144 -6.758 1.00 0.00 H new ATOM 954 N SER A 64 -16.339 2.921 0.162 1.00 0.00 N ATOM 955 CA SER A 64 -16.081 1.923 1.235 1.00 0.00 C ATOM 956 C SER A 64 -16.006 0.525 0.615 1.00 0.00 C ATOM 957 O SER A 64 -16.845 0.145 -0.177 1.00 0.00 O ATOM 958 CB SER A 64 -17.221 1.973 2.255 1.00 0.00 C ATOM 959 OG SER A 64 -16.682 1.905 3.571 1.00 0.00 O ATOM 0 H SER A 64 -17.148 3.523 0.314 1.00 0.00 H new ATOM 0 HA SER A 64 -15.139 2.150 1.733 1.00 0.00 H new ATOM 0 HB2 SER A 64 -17.794 2.892 2.132 1.00 0.00 H new ATOM 0 HB3 SER A 64 -17.909 1.144 2.089 1.00 0.00 H new ATOM 0 HG SER A 64 -17.411 1.939 4.225 1.00 0.00 H new ATOM 965 N CYS A 65 -15.007 -0.245 0.962 1.00 0.00 N ATOM 966 CA CYS A 65 -14.892 -1.614 0.380 1.00 0.00 C ATOM 967 C CYS A 65 -16.123 -2.433 0.770 1.00 0.00 C ATOM 968 O CYS A 65 -16.604 -2.250 1.877 1.00 0.00 O ATOM 969 CB CYS A 65 -13.633 -2.309 0.907 1.00 0.00 C ATOM 970 SG CYS A 65 -13.504 -3.953 0.151 1.00 0.00 S ATOM 971 OXT CYS A 65 -16.563 -3.228 -0.043 1.00 0.00 O ATOM 0 H CYS A 65 -14.271 0.013 1.619 1.00 0.00 H new ATOM 0 HA CYS A 65 -14.826 -1.535 -0.705 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -12.749 -1.716 0.671 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -13.678 -2.396 1.993 1.00 0.00 H new