USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 0 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 53 THR OG1 : rot 170:sc= 2.31 USER MOD Set 1.2: A 59 TYR OH : rot 55:sc= 1.26 USER MOD Set 2.1: A 30 HIS :FLIP no HD1:sc= 0.523 F(o=-0.27,f=1.4) USER MOD Set 2.2: A 35 SER OG : rot 22:sc= 1.4 USER MOD Set 2.3: A 37 SER OG : rot -62:sc= -0.565 USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 19 ASN : amide:sc= -0.527 K(o=-0.53,f=-2.9!) USER MOD Single : A 20 SER OG : rot 117:sc= 1.26 USER MOD Single : A 22 GLN : amide:sc= 0.0461 K(o=0.046,f=-4.6!) USER MOD Single : A 24 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000401) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 GLN : amide:sc= -0.0438 X(o=-0.044,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0239 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 10:sc= 1.41 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 80:sc= 0.35 USER MOD Single : A 60 LYS NZ :NH3+ -168:sc= 0.0763 (180deg=0.0549) USER MOD Single : A 68 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 89 ASN : amide:sc= 0 K(o=0,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 69 N ASN A 10 -9.393 -9.964 5.062 1.00 0.00 N ATOM 70 CA ASN A 10 -9.668 -10.495 3.679 1.00 0.00 C ATOM 71 C ASN A 10 -10.639 -9.628 2.780 1.00 0.00 C ATOM 72 O ASN A 10 -11.684 -10.092 2.314 1.00 0.00 O ATOM 73 CB ASN A 10 -10.118 -11.988 3.797 1.00 0.00 C ATOM 74 CG ASN A 10 -9.037 -12.966 4.241 1.00 0.00 C ATOM 75 OD1 ASN A 10 -8.046 -13.194 3.561 1.00 0.00 O ATOM 76 ND2 ASN A 10 -9.189 -13.582 5.381 1.00 0.00 N ATOM 0 HA ASN A 10 -8.732 -10.424 3.125 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -10.947 -12.045 4.503 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -10.501 -12.311 2.829 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -8.485 -14.248 5.699 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -10.012 -13.398 5.954 1.00 0.00 H new ATOM 77 N LEU A 11 -10.245 -8.382 2.467 1.00 0.00 N ATOM 78 CA LEU A 11 -11.059 -7.421 1.690 1.00 0.00 C ATOM 79 C LEU A 11 -10.386 -7.073 0.308 1.00 0.00 C ATOM 80 O LEU A 11 -9.239 -6.626 0.239 1.00 0.00 O ATOM 81 CB LEU A 11 -11.250 -6.245 2.696 1.00 0.00 C ATOM 82 CG LEU A 11 -12.063 -5.055 2.178 1.00 0.00 C ATOM 83 CD1 LEU A 11 -13.556 -5.400 2.032 1.00 0.00 C ATOM 84 CD2 LEU A 11 -11.907 -3.828 3.091 1.00 0.00 C ATOM 0 H LEU A 11 -9.340 -8.005 2.749 1.00 0.00 H new ATOM 0 HA LEU A 11 -12.029 -7.791 1.357 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -11.737 -6.632 3.591 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.266 -5.886 2.998 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.665 -4.816 1.192 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -14.096 -4.529 1.662 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -13.672 -6.224 1.328 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -13.959 -5.692 3.002 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -12.497 -3.002 2.694 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -12.256 -4.074 4.094 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.857 -3.537 3.133 1.00 0.00 H new ATOM 85 N ASP A 12 -11.090 -7.282 -0.819 1.00 0.00 N ATOM 86 CA ASP A 12 -10.515 -7.082 -2.187 1.00 0.00 C ATOM 87 C ASP A 12 -10.144 -5.596 -2.560 1.00 0.00 C ATOM 88 O ASP A 12 -10.620 -4.636 -1.945 1.00 0.00 O ATOM 89 CB ASP A 12 -11.558 -7.641 -3.197 1.00 0.00 C ATOM 90 CG ASP A 12 -11.762 -9.156 -3.194 1.00 0.00 C ATOM 91 OD1 ASP A 12 -10.853 -9.956 -3.387 1.00 0.00 O ATOM 92 OD2 ASP A 12 -13.060 -9.506 -2.968 1.00 0.00 O ATOM 0 H ASP A 12 -12.062 -7.591 -0.822 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.560 -7.606 -2.219 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.518 -7.166 -2.994 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -11.258 -7.339 -4.200 1.00 0.00 H new ATOM 93 N GLU A 13 -9.312 -5.417 -3.610 1.00 0.00 N ATOM 94 CA GLU A 13 -8.967 -4.063 -4.151 1.00 0.00 C ATOM 95 C GLU A 13 -10.244 -3.337 -4.721 1.00 0.00 C ATOM 96 O GLU A 13 -11.031 -3.904 -5.486 1.00 0.00 O ATOM 97 CB GLU A 13 -7.751 -4.215 -5.123 1.00 0.00 C ATOM 98 CG GLU A 13 -7.549 -3.166 -6.252 1.00 0.00 C ATOM 99 CD GLU A 13 -8.299 -3.454 -7.551 1.00 0.00 C ATOM 100 OE1 GLU A 13 -8.068 -4.419 -8.272 1.00 0.00 O ATOM 101 OE2 GLU A 13 -9.240 -2.513 -7.830 1.00 0.00 O ATOM 0 H GLU A 13 -8.862 -6.186 -4.106 1.00 0.00 H new ATOM 0 HA GLU A 13 -8.635 -3.382 -3.367 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -6.845 -4.224 -4.517 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -7.828 -5.195 -5.595 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -7.862 -2.191 -5.880 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -6.484 -3.096 -6.474 1.00 0.00 H new ATOM 102 N GLY A 14 -10.430 -2.082 -4.295 1.00 0.00 N ATOM 103 CA GLY A 14 -11.656 -1.281 -4.598 1.00 0.00 C ATOM 104 C GLY A 14 -12.534 -0.853 -3.385 1.00 0.00 C ATOM 105 O GLY A 14 -13.407 0.001 -3.545 1.00 0.00 O ATOM 0 H GLY A 14 -9.745 -1.580 -3.730 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.350 -0.380 -5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.279 -1.859 -5.281 1.00 0.00 H new ATOM 106 N GLU A 15 -12.329 -1.435 -2.192 1.00 0.00 N ATOM 107 CA GLU A 15 -13.147 -1.175 -0.979 1.00 0.00 C ATOM 108 C GLU A 15 -12.418 -0.251 0.056 1.00 0.00 C ATOM 109 O GLU A 15 -11.190 -0.236 0.181 1.00 0.00 O ATOM 110 CB GLU A 15 -13.483 -2.560 -0.351 1.00 0.00 C ATOM 111 CG GLU A 15 -14.370 -3.529 -1.184 1.00 0.00 C ATOM 112 CD GLU A 15 -15.784 -3.032 -1.478 1.00 0.00 C ATOM 113 OE1 GLU A 15 -16.601 -2.738 -0.613 1.00 0.00 O ATOM 114 OE2 GLU A 15 -16.039 -2.951 -2.811 1.00 0.00 O ATOM 0 H GLU A 15 -11.581 -2.110 -2.033 1.00 0.00 H new ATOM 0 HA GLU A 15 -14.053 -0.637 -1.259 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -12.543 -3.067 -0.133 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -13.980 -2.385 0.603 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -13.869 -3.730 -2.131 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -14.440 -4.478 -0.653 1.00 0.00 H new ATOM 115 N LEU A 16 -13.206 0.505 0.832 1.00 0.00 N ATOM 116 CA LEU A 16 -12.689 1.463 1.858 1.00 0.00 C ATOM 117 C LEU A 16 -12.119 0.723 3.125 1.00 0.00 C ATOM 118 O LEU A 16 -12.813 -0.079 3.759 1.00 0.00 O ATOM 119 CB LEU A 16 -13.871 2.428 2.183 1.00 0.00 C ATOM 120 CG LEU A 16 -13.518 3.860 2.668 1.00 0.00 C ATOM 121 CD1 LEU A 16 -14.800 4.711 2.684 1.00 0.00 C ATOM 122 CD2 LEU A 16 -12.882 3.914 4.066 1.00 0.00 C ATOM 0 H LEU A 16 -14.224 0.480 0.777 1.00 0.00 H new ATOM 0 HA LEU A 16 -11.837 2.029 1.482 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -14.486 2.519 1.288 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -14.488 1.957 2.948 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.775 4.244 1.969 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -14.563 5.719 3.023 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -15.220 4.756 1.679 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -15.527 4.262 3.361 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -12.667 4.950 4.328 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -13.572 3.491 4.796 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -11.956 3.340 4.067 1.00 0.00 H new ATOM 123 N CYS A 17 -10.848 0.982 3.467 1.00 0.00 N ATOM 124 CA CYS A 17 -10.138 0.304 4.587 1.00 0.00 C ATOM 125 C CYS A 17 -9.562 1.287 5.657 1.00 0.00 C ATOM 126 O CYS A 17 -9.249 2.450 5.379 1.00 0.00 O ATOM 127 CB CYS A 17 -9.003 -0.513 3.929 1.00 0.00 C ATOM 128 SG CYS A 17 -7.977 0.537 2.871 1.00 0.00 S ATOM 0 H CYS A 17 -10.273 1.668 2.979 1.00 0.00 H new ATOM 0 HA CYS A 17 -10.841 -0.319 5.140 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -8.385 -0.971 4.701 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -9.429 -1.324 3.339 1.00 0.00 H new ATOM 129 N LEU A 18 -9.385 0.786 6.894 1.00 0.00 N ATOM 130 CA LEU A 18 -8.734 1.552 7.990 1.00 0.00 C ATOM 131 C LEU A 18 -7.191 1.278 7.929 1.00 0.00 C ATOM 132 O LEU A 18 -6.444 2.177 7.555 1.00 0.00 O ATOM 133 CB LEU A 18 -9.392 1.223 9.369 1.00 0.00 C ATOM 134 CG LEU A 18 -10.853 1.691 9.615 1.00 0.00 C ATOM 135 CD1 LEU A 18 -11.904 0.738 9.016 1.00 0.00 C ATOM 136 CD2 LEU A 18 -11.127 1.809 11.125 1.00 0.00 C ATOM 0 H LEU A 18 -9.683 -0.150 7.167 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.883 2.624 7.863 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -9.362 0.142 9.503 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -8.767 1.659 10.149 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.944 2.657 9.118 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -12.903 1.122 9.223 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -11.758 0.667 7.938 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -11.796 -0.250 9.463 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -12.154 2.138 11.284 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -10.979 0.838 11.599 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -10.442 2.535 11.563 1.00 0.00 H new ATOM 137 N ASN A 19 -6.697 0.114 8.387 1.00 0.00 N ATOM 138 CA ASN A 19 -5.264 -0.297 8.248 1.00 0.00 C ATOM 139 C ASN A 19 -4.968 -1.217 7.003 1.00 0.00 C ATOM 140 O ASN A 19 -5.884 -1.755 6.372 1.00 0.00 O ATOM 141 CB ASN A 19 -4.843 -0.892 9.624 1.00 0.00 C ATOM 142 CG ASN A 19 -5.445 -2.239 10.021 1.00 0.00 C ATOM 143 OD1 ASN A 19 -4.968 -3.289 9.623 1.00 0.00 O ATOM 144 ND2 ASN A 19 -6.493 -2.261 10.799 1.00 0.00 N ATOM 0 H ASN A 19 -7.271 -0.579 8.867 1.00 0.00 H new ATOM 0 HA ASN A 19 -4.641 0.566 8.015 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.758 -0.993 9.629 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -5.099 -0.167 10.397 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.908 -3.152 11.071 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.897 -1.387 11.135 1.00 0.00 H new ATOM 145 N SER A 20 -3.679 -1.463 6.689 1.00 0.00 N ATOM 146 CA SER A 20 -3.285 -2.382 5.562 1.00 0.00 C ATOM 147 C SER A 20 -3.393 -3.912 5.820 1.00 0.00 C ATOM 148 O SER A 20 -3.541 -4.678 4.864 1.00 0.00 O ATOM 149 CB SER A 20 -1.861 -2.041 5.099 1.00 0.00 C ATOM 150 OG SER A 20 -1.815 -0.719 4.572 1.00 0.00 O ATOM 0 H SER A 20 -2.889 -1.050 7.185 1.00 0.00 H new ATOM 0 HA SER A 20 -4.034 -2.192 4.793 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.168 -2.130 5.936 1.00 0.00 H new ATOM 0 HB3 SER A 20 -1.538 -2.754 4.340 1.00 0.00 H new ATOM 0 HG SER A 20 -1.227 -0.166 5.127 1.00 0.00 H new ATOM 151 N ALA A 21 -3.392 -4.361 7.080 1.00 0.00 N ATOM 152 CA ALA A 21 -3.617 -5.793 7.418 1.00 0.00 C ATOM 153 C ALA A 21 -5.102 -6.329 7.303 1.00 0.00 C ATOM 154 O ALA A 21 -5.386 -7.487 7.610 1.00 0.00 O ATOM 155 CB ALA A 21 -3.073 -5.875 8.849 1.00 0.00 C ATOM 0 H ALA A 21 -3.239 -3.762 7.891 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.124 -6.443 6.695 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.181 -6.894 9.221 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.019 -5.597 8.854 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.632 -5.193 9.490 1.00 0.00 H new ATOM 156 N GLN A 22 -6.015 -5.502 6.770 1.00 0.00 N ATOM 157 CA GLN A 22 -7.437 -5.842 6.505 1.00 0.00 C ATOM 158 C GLN A 22 -7.764 -6.304 5.041 1.00 0.00 C ATOM 159 O GLN A 22 -8.769 -6.993 4.857 1.00 0.00 O ATOM 160 CB GLN A 22 -8.270 -4.579 6.851 1.00 0.00 C ATOM 161 CG GLN A 22 -8.405 -4.272 8.364 1.00 0.00 C ATOM 162 CD GLN A 22 -9.255 -3.037 8.653 1.00 0.00 C ATOM 163 OE1 GLN A 22 -8.925 -1.918 8.283 1.00 0.00 O ATOM 164 NE2 GLN A 22 -10.371 -3.183 9.316 1.00 0.00 N ATOM 0 H GLN A 22 -5.785 -4.546 6.500 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.682 -6.708 7.120 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -7.815 -3.718 6.361 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.269 -4.695 6.430 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.846 -5.134 8.865 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.412 -4.129 8.789 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -10.660 -4.109 9.631 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.954 -2.371 9.519 1.00 0.00 H new ATOM 165 N CYS A 23 -6.989 -5.930 4.006 1.00 0.00 N ATOM 166 CA CYS A 23 -7.230 -6.381 2.615 1.00 0.00 C ATOM 167 C CYS A 23 -6.735 -7.852 2.317 1.00 0.00 C ATOM 168 O CYS A 23 -6.062 -8.489 3.131 1.00 0.00 O ATOM 169 CB CYS A 23 -6.525 -5.349 1.708 1.00 0.00 C ATOM 170 SG CYS A 23 -6.845 -3.605 2.100 1.00 0.00 S ATOM 0 H CYS A 23 -6.184 -5.312 4.105 1.00 0.00 H new ATOM 0 HA CYS A 23 -8.303 -6.429 2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.450 -5.522 1.759 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -6.828 -5.532 0.677 1.00 0.00 H new ATOM 171 N LYS A 24 -7.070 -8.397 1.130 1.00 0.00 N ATOM 172 CA LYS A 24 -6.545 -9.717 0.639 1.00 0.00 C ATOM 173 C LYS A 24 -5.016 -9.556 0.341 1.00 0.00 C ATOM 174 O LYS A 24 -4.165 -10.144 1.012 1.00 0.00 O ATOM 175 CB LYS A 24 -7.374 -10.159 -0.605 1.00 0.00 C ATOM 176 CG LYS A 24 -8.876 -10.470 -0.429 1.00 0.00 C ATOM 177 CD LYS A 24 -9.204 -11.799 0.275 1.00 0.00 C ATOM 178 CE LYS A 24 -9.021 -13.078 -0.562 1.00 0.00 C ATOM 179 NZ LYS A 24 -10.047 -13.181 -1.621 1.00 0.00 N ATOM 0 H LYS A 24 -7.710 -7.947 0.475 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.652 -10.504 1.385 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.286 -9.374 -1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.899 -11.049 -1.018 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.333 -9.658 0.137 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.345 -10.476 -1.413 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.578 -11.879 1.163 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.238 -11.759 0.617 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.029 -13.080 -1.013 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -9.078 -13.951 0.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.906 -14.062 -2.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.993 -13.186 -1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -9.965 -12.368 -2.264 1.00 0.00 H new ATOM 180 N SER A 25 -4.684 -8.722 -0.662 1.00 0.00 N ATOM 181 CA SER A 25 -3.293 -8.269 -0.906 1.00 0.00 C ATOM 182 C SER A 25 -3.181 -7.078 0.103 1.00 0.00 C ATOM 183 O SER A 25 -3.824 -6.044 -0.105 1.00 0.00 O ATOM 184 CB SER A 25 -3.092 -7.853 -2.381 1.00 0.00 C ATOM 185 OG SER A 25 -3.138 -8.991 -3.244 1.00 0.00 O ATOM 0 H SER A 25 -5.362 -8.343 -1.323 1.00 0.00 H new ATOM 0 HA SER A 25 -2.524 -9.026 -0.754 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.865 -7.141 -2.670 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.134 -7.346 -2.492 1.00 0.00 H new ATOM 0 HG SER A 25 -3.010 -8.703 -4.172 1.00 0.00 H new ATOM 186 N ASN A 26 -2.399 -7.234 1.184 1.00 0.00 N ATOM 187 CA ASN A 26 -2.357 -6.245 2.315 1.00 0.00 C ATOM 188 C ASN A 26 -1.735 -4.851 1.949 1.00 0.00 C ATOM 189 O ASN A 26 -0.581 -4.497 2.209 1.00 0.00 O ATOM 190 CB ASN A 26 -1.588 -6.917 3.491 1.00 0.00 C ATOM 191 CG ASN A 26 -2.155 -8.216 4.068 1.00 0.00 C ATOM 192 OD1 ASN A 26 -1.520 -9.262 4.029 1.00 0.00 O ATOM 193 ND2 ASN A 26 -3.347 -8.211 4.603 1.00 0.00 N ATOM 0 H ASN A 26 -1.779 -8.033 1.314 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.384 -6.005 2.590 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.571 -7.117 3.155 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.519 -6.193 4.303 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -3.739 -9.073 4.983 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.885 -7.345 4.641 1.00 0.00 H new ATOM 194 N CYS A 27 -2.630 -4.054 1.360 1.00 0.00 N ATOM 195 CA CYS A 27 -2.323 -2.743 0.761 1.00 0.00 C ATOM 196 C CYS A 27 -3.488 -1.718 0.938 1.00 0.00 C ATOM 197 O CYS A 27 -4.241 -1.455 -0.005 1.00 0.00 O ATOM 198 CB CYS A 27 -2.035 -3.071 -0.733 1.00 0.00 C ATOM 199 SG CYS A 27 -1.972 -1.604 -1.786 1.00 0.00 S ATOM 0 H CYS A 27 -3.616 -4.305 1.282 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.477 -2.255 1.245 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.086 -3.603 -0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.807 -3.745 -1.105 1.00 0.00 H new ATOM 200 N CYS A 28 -3.660 -1.115 2.134 1.00 0.00 N ATOM 201 CA CYS A 28 -4.627 0.010 2.312 1.00 0.00 C ATOM 202 C CYS A 28 -3.868 1.246 1.751 1.00 0.00 C ATOM 203 O CYS A 28 -2.793 1.607 2.242 1.00 0.00 O ATOM 204 CB CYS A 28 -5.060 0.168 3.774 1.00 0.00 C ATOM 205 SG CYS A 28 -6.444 1.310 3.897 1.00 0.00 S ATOM 0 H CYS A 28 -3.156 -1.376 2.981 1.00 0.00 H new ATOM 0 HA CYS A 28 -5.569 -0.150 1.788 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -5.343 -0.802 4.183 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -4.224 0.534 4.370 1.00 0.00 H new ATOM 206 N GLN A 29 -4.401 1.851 0.693 1.00 0.00 N ATOM 207 CA GLN A 29 -3.678 2.890 -0.069 1.00 0.00 C ATOM 208 C GLN A 29 -4.147 4.357 0.216 1.00 0.00 C ATOM 209 O GLN A 29 -5.263 4.783 -0.094 1.00 0.00 O ATOM 210 CB GLN A 29 -3.811 2.409 -1.544 1.00 0.00 C ATOM 211 CG GLN A 29 -2.586 2.734 -2.452 1.00 0.00 C ATOM 212 CD GLN A 29 -2.784 3.760 -3.556 1.00 0.00 C ATOM 213 OE1 GLN A 29 -2.420 3.565 -4.709 1.00 0.00 O ATOM 214 NE2 GLN A 29 -3.311 4.899 -3.223 1.00 0.00 N ATOM 0 H GLN A 29 -5.334 1.645 0.335 1.00 0.00 H new ATOM 0 HA GLN A 29 -2.633 2.980 0.229 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -3.971 1.331 -1.546 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -4.700 2.864 -1.981 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.775 3.081 -1.812 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -2.253 1.804 -2.913 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.614 5.059 -2.262 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.422 5.633 -3.922 1.00 0.00 H new ATOM 215 N HIS A 30 -3.241 5.088 0.864 1.00 0.00 N ATOM 216 CA HIS A 30 -3.337 6.532 1.182 1.00 0.00 C ATOM 217 C HIS A 30 -2.831 7.427 -0.007 1.00 0.00 C ATOM 218 O HIS A 30 -2.215 6.967 -0.974 1.00 0.00 O ATOM 219 CB HIS A 30 -2.409 6.775 2.435 1.00 0.00 C ATOM 220 CG HIS A 30 -2.947 7.459 3.695 1.00 0.00 C ATOM 221 ND1 HIS A 30 -4.194 8.065 3.923 1.00 0.00 N flip ATOM 222 CD2 HIS A 30 -2.177 7.516 4.848 1.00 0.00 C flip ATOM 223 CE1 HIS A 30 -4.268 8.559 5.212 1.00 0.00 C flip ATOM 224 NE2 HIS A 30 -3.043 8.175 5.676 1.00 0.00 N flip ATOM 0 H HIS A 30 -2.371 4.678 1.204 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.377 6.800 1.371 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.023 5.802 2.740 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -1.557 7.362 2.092 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.180 7.146 5.037 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -5.064 9.094 5.708 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -2.774 8.379 6.638 1.00 0.00 H new ATOM 225 N ASP A 31 -3.030 8.745 0.119 1.00 0.00 N ATOM 226 CA ASP A 31 -2.421 9.751 -0.802 1.00 0.00 C ATOM 227 C ASP A 31 -0.891 9.899 -0.405 1.00 0.00 C ATOM 228 O ASP A 31 0.019 9.578 -1.170 1.00 0.00 O ATOM 229 CB ASP A 31 -3.252 11.068 -0.857 1.00 0.00 C ATOM 230 CG ASP A 31 -3.249 12.096 0.284 1.00 0.00 C ATOM 231 OD1 ASP A 31 -2.921 11.860 1.443 1.00 0.00 O ATOM 232 OD2 ASP A 31 -3.746 13.296 -0.111 1.00 0.00 O ATOM 0 H ASP A 31 -3.610 9.156 0.851 1.00 0.00 H new ATOM 0 HA ASP A 31 -2.449 9.420 -1.840 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.936 11.599 -1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.291 10.775 -1.009 1.00 0.00 H new ATOM 233 N THR A 32 -0.667 10.367 0.831 1.00 0.00 N ATOM 234 CA THR A 32 0.633 10.474 1.534 1.00 0.00 C ATOM 235 C THR A 32 0.227 10.232 3.026 1.00 0.00 C ATOM 236 O THR A 32 0.107 9.078 3.423 1.00 0.00 O ATOM 237 CB THR A 32 1.409 11.801 1.261 1.00 0.00 C ATOM 238 OG1 THR A 32 0.584 12.943 1.458 1.00 0.00 O ATOM 239 CG2 THR A 32 1.943 11.891 -0.166 1.00 0.00 C ATOM 0 H THR A 32 -1.436 10.705 1.410 1.00 0.00 H new ATOM 0 HA THR A 32 1.372 9.754 1.183 1.00 0.00 H new ATOM 0 HB THR A 32 2.237 11.788 1.969 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.102 13.756 1.280 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.473 12.834 -0.297 1.00 0.00 H new ATOM 0 HG22 THR A 32 2.626 11.062 -0.352 1.00 0.00 H new ATOM 0 HG23 THR A 32 1.112 11.841 -0.869 1.00 0.00 H new ATOM 240 N ILE A 33 -0.076 11.252 3.850 1.00 0.00 N ATOM 241 CA ILE A 33 -0.548 11.033 5.267 1.00 0.00 C ATOM 242 C ILE A 33 -2.004 11.614 5.543 1.00 0.00 C ATOM 243 O ILE A 33 -2.594 11.251 6.564 1.00 0.00 O ATOM 244 CB ILE A 33 0.605 11.494 6.252 1.00 0.00 C ATOM 245 CG1 ILE A 33 1.928 10.670 6.068 1.00 0.00 C ATOM 246 CG2 ILE A 33 0.195 11.366 7.745 1.00 0.00 C ATOM 247 CD1 ILE A 33 3.183 11.178 6.806 1.00 0.00 C ATOM 0 H ILE A 33 -0.010 12.234 3.581 1.00 0.00 H new ATOM 0 HA ILE A 33 -0.714 9.973 5.457 1.00 0.00 H new ATOM 0 HB ILE A 33 0.778 12.539 5.993 1.00 0.00 H new ATOM 0 HG12 ILE A 33 1.737 9.647 6.392 1.00 0.00 H new ATOM 0 HG13 ILE A 33 2.156 10.630 5.003 1.00 0.00 H new ATOM 0 HG21 ILE A 33 1.019 11.694 8.378 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.680 11.988 7.937 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -0.043 10.326 7.969 1.00 0.00 H new ATOM 0 HD11 ILE A 33 4.023 10.517 6.592 1.00 0.00 H new ATOM 0 HD12 ILE A 33 3.420 12.187 6.469 1.00 0.00 H new ATOM 0 HD13 ILE A 33 2.994 11.189 7.879 1.00 0.00 H new ATOM 248 N LEU A 34 -2.637 12.443 4.677 1.00 0.00 N ATOM 249 CA LEU A 34 -4.004 13.009 4.921 1.00 0.00 C ATOM 250 C LEU A 34 -4.981 12.745 3.716 1.00 0.00 C ATOM 251 O LEU A 34 -5.020 13.500 2.738 1.00 0.00 O ATOM 252 CB LEU A 34 -3.806 14.517 5.259 1.00 0.00 C ATOM 253 CG LEU A 34 -5.067 15.319 5.676 1.00 0.00 C ATOM 254 CD1 LEU A 34 -5.693 14.813 6.988 1.00 0.00 C ATOM 255 CD2 LEU A 34 -4.710 16.805 5.840 1.00 0.00 C ATOM 0 H LEU A 34 -2.225 12.742 3.793 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.495 12.512 5.758 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.077 14.590 6.066 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -3.368 15.004 4.388 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.801 15.180 4.882 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -6.571 15.413 7.227 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -5.987 13.770 6.872 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.965 14.897 7.795 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -5.600 17.363 6.133 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.945 16.913 6.609 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.332 17.195 4.895 1.00 0.00 H new ATOM 256 N SER A 35 -5.772 11.658 3.793 1.00 0.00 N ATOM 257 CA SER A 35 -6.765 11.252 2.740 1.00 0.00 C ATOM 258 C SER A 35 -7.674 10.054 3.186 1.00 0.00 C ATOM 259 O SER A 35 -7.383 9.325 4.142 1.00 0.00 O ATOM 260 CB SER A 35 -6.072 10.841 1.420 1.00 0.00 C ATOM 261 OG SER A 35 -4.993 9.953 1.671 1.00 0.00 O ATOM 0 H SER A 35 -5.751 11.021 4.589 1.00 0.00 H new ATOM 0 HA SER A 35 -7.382 12.137 2.587 1.00 0.00 H new ATOM 0 HB2 SER A 35 -6.795 10.364 0.758 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.706 11.729 0.905 1.00 0.00 H new ATOM 0 HG SER A 35 -5.119 9.523 2.542 1.00 0.00 H new ATOM 262 N LEU A 36 -8.783 9.836 2.451 1.00 0.00 N ATOM 263 CA LEU A 36 -9.650 8.637 2.628 1.00 0.00 C ATOM 264 C LEU A 36 -8.899 7.420 1.970 1.00 0.00 C ATOM 265 O LEU A 36 -8.562 7.457 0.782 1.00 0.00 O ATOM 266 CB LEU A 36 -11.024 8.954 1.976 1.00 0.00 C ATOM 267 CG LEU A 36 -12.181 7.984 2.326 1.00 0.00 C ATOM 268 CD1 LEU A 36 -12.694 8.202 3.761 1.00 0.00 C ATOM 269 CD2 LEU A 36 -13.346 8.189 1.343 1.00 0.00 C ATOM 0 H LEU A 36 -9.107 10.474 1.724 1.00 0.00 H new ATOM 0 HA LEU A 36 -9.840 8.380 3.670 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -11.319 9.961 2.269 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -10.897 8.961 0.893 1.00 0.00 H new ATOM 0 HG LEU A 36 -11.793 6.968 2.250 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -13.504 7.503 3.968 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -11.881 8.034 4.467 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -13.060 9.223 3.865 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -14.157 7.505 1.593 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -13.703 9.216 1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -13.004 7.991 0.327 1.00 0.00 H new ATOM 270 N SER A 37 -8.612 6.363 2.741 1.00 0.00 N ATOM 271 CA SER A 37 -7.760 5.236 2.261 1.00 0.00 C ATOM 272 C SER A 37 -8.588 4.028 1.698 1.00 0.00 C ATOM 273 O SER A 37 -9.614 3.623 2.258 1.00 0.00 O ATOM 274 CB SER A 37 -6.905 4.781 3.461 1.00 0.00 C ATOM 275 OG SER A 37 -6.220 5.869 4.078 1.00 0.00 O ATOM 0 H SER A 37 -8.949 6.253 3.697 1.00 0.00 H new ATOM 0 HA SER A 37 -7.149 5.584 1.428 1.00 0.00 H new ATOM 0 HB2 SER A 37 -7.545 4.293 4.196 1.00 0.00 H new ATOM 0 HB3 SER A 37 -6.179 4.039 3.127 1.00 0.00 H new ATOM 0 HG SER A 37 -5.605 6.276 3.433 1.00 0.00 H new ATOM 276 N ARG A 38 -8.122 3.442 0.588 1.00 0.00 N ATOM 277 CA ARG A 38 -8.842 2.342 -0.130 1.00 0.00 C ATOM 278 C ARG A 38 -7.885 1.149 -0.479 1.00 0.00 C ATOM 279 O ARG A 38 -6.724 1.371 -0.828 1.00 0.00 O ATOM 280 CB ARG A 38 -9.442 2.987 -1.411 1.00 0.00 C ATOM 281 CG ARG A 38 -10.522 2.144 -2.140 1.00 0.00 C ATOM 282 CD ARG A 38 -10.562 2.362 -3.662 1.00 0.00 C ATOM 283 NE ARG A 38 -9.436 1.618 -4.286 1.00 0.00 N ATOM 284 CZ ARG A 38 -9.208 1.507 -5.585 1.00 0.00 C ATOM 285 NH1 ARG A 38 -9.930 2.081 -6.511 1.00 0.00 N ATOM 286 NH2 ARG A 38 -8.206 0.773 -5.953 1.00 0.00 N ATOM 0 H ARG A 38 -7.239 3.704 0.150 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.622 1.912 0.498 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -9.877 3.949 -1.142 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.630 3.188 -2.110 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.341 1.088 -1.939 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -11.500 2.385 -1.723 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -11.513 2.016 -4.067 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.485 3.425 -3.893 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.782 1.152 -3.658 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -10.729 2.659 -6.250 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -9.695 1.951 -7.495 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.629 0.308 -5.252 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -7.994 0.660 -6.944 1.00 0.00 H new ATOM 287 N CYS A 39 -8.338 -0.122 -0.434 1.00 0.00 N ATOM 288 CA CYS A 39 -7.493 -1.276 -0.852 1.00 0.00 C ATOM 289 C CYS A 39 -7.106 -1.243 -2.369 1.00 0.00 C ATOM 290 O CYS A 39 -7.901 -0.952 -3.267 1.00 0.00 O ATOM 291 CB CYS A 39 -8.183 -2.618 -0.548 1.00 0.00 C ATOM 292 SG CYS A 39 -8.511 -2.945 1.197 1.00 0.00 S ATOM 0 H CYS A 39 -9.273 -0.380 -0.117 1.00 0.00 H new ATOM 0 HA CYS A 39 -6.578 -1.185 -0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -9.128 -2.652 -1.090 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -7.562 -3.423 -0.940 1.00 0.00 H new ATOM 293 N ALA A 40 -5.846 -1.584 -2.611 1.00 0.00 N ATOM 294 CA ALA A 40 -5.204 -1.509 -3.940 1.00 0.00 C ATOM 295 C ALA A 40 -4.285 -2.741 -4.254 1.00 0.00 C ATOM 296 O ALA A 40 -4.273 -3.757 -3.551 1.00 0.00 O ATOM 297 CB ALA A 40 -4.494 -0.141 -3.874 1.00 0.00 C ATOM 0 H ALA A 40 -5.221 -1.928 -1.882 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.896 -1.566 -4.780 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.970 0.043 -4.812 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.232 0.644 -3.711 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -3.778 -0.142 -3.053 1.00 0.00 H new ATOM 298 N LEU A 41 -3.547 -2.662 -5.367 1.00 0.00 N ATOM 299 CA LEU A 41 -2.590 -3.725 -5.787 1.00 0.00 C ATOM 300 C LEU A 41 -1.151 -3.514 -5.196 1.00 0.00 C ATOM 301 O LEU A 41 -0.700 -2.392 -4.943 1.00 0.00 O ATOM 302 CB LEU A 41 -2.540 -3.758 -7.346 1.00 0.00 C ATOM 303 CG LEU A 41 -3.834 -4.124 -8.124 1.00 0.00 C ATOM 304 CD1 LEU A 41 -3.578 -4.045 -9.638 1.00 0.00 C ATOM 305 CD2 LEU A 41 -4.371 -5.524 -7.782 1.00 0.00 C ATOM 0 H LEU A 41 -3.586 -1.869 -6.008 1.00 0.00 H new ATOM 0 HA LEU A 41 -2.944 -4.678 -5.394 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.215 -2.775 -7.688 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -1.766 -4.468 -7.637 1.00 0.00 H new ATOM 0 HG LEU A 41 -4.590 -3.400 -7.820 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -4.491 -4.303 -10.175 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -3.275 -3.032 -9.903 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.787 -4.744 -9.910 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.275 -5.718 -8.359 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -3.617 -6.273 -8.027 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.601 -5.575 -6.718 1.00 0.00 H new ATOM 306 N LYS A 42 -0.426 -4.625 -4.996 1.00 0.00 N ATOM 307 CA LYS A 42 1.005 -4.605 -4.568 1.00 0.00 C ATOM 308 C LYS A 42 1.980 -4.229 -5.743 1.00 0.00 C ATOM 309 O LYS A 42 1.681 -4.453 -6.923 1.00 0.00 O ATOM 310 CB LYS A 42 1.345 -5.974 -3.893 1.00 0.00 C ATOM 311 CG LYS A 42 1.011 -7.333 -4.570 1.00 0.00 C ATOM 312 CD LYS A 42 1.763 -7.633 -5.882 1.00 0.00 C ATOM 313 CE LYS A 42 1.444 -9.035 -6.423 1.00 0.00 C ATOM 314 NZ LYS A 42 2.178 -9.260 -7.684 1.00 0.00 N ATOM 0 H LYS A 42 -0.801 -5.565 -5.122 1.00 0.00 H new ATOM 0 HA LYS A 42 1.152 -3.813 -3.834 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.418 -5.973 -3.704 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.850 -5.977 -2.922 1.00 0.00 H new ATOM 0 HG2 LYS A 42 1.224 -8.133 -3.861 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -0.060 -7.363 -4.772 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.497 -6.887 -6.631 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.836 -7.546 -5.712 1.00 0.00 H new ATOM 0 HE2 LYS A 42 1.723 -9.791 -5.689 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.372 -9.135 -6.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 1.960 -10.210 -8.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.891 -8.547 -8.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.200 -9.182 -7.509 1.00 0.00 H new ATOM 315 N ALA A 43 3.148 -3.640 -5.433 1.00 0.00 N ATOM 316 CA ALA A 43 4.132 -3.236 -6.472 1.00 0.00 C ATOM 317 C ALA A 43 5.021 -4.416 -7.011 1.00 0.00 C ATOM 318 O ALA A 43 5.007 -5.555 -6.529 1.00 0.00 O ATOM 319 CB ALA A 43 4.918 -2.059 -5.849 1.00 0.00 C ATOM 0 H ALA A 43 3.440 -3.431 -4.478 1.00 0.00 H new ATOM 0 HA ALA A 43 3.634 -2.921 -7.389 1.00 0.00 H new ATOM 0 HB1 ALA A 43 5.666 -1.705 -6.558 1.00 0.00 H new ATOM 0 HB2 ALA A 43 4.230 -1.247 -5.611 1.00 0.00 H new ATOM 0 HB3 ALA A 43 5.413 -2.394 -4.937 1.00 0.00 H new ATOM 320 N ARG A 44 5.780 -4.117 -8.071 1.00 0.00 N ATOM 321 CA ARG A 44 6.607 -5.110 -8.808 1.00 0.00 C ATOM 322 C ARG A 44 8.129 -4.761 -8.767 1.00 0.00 C ATOM 323 O ARG A 44 8.551 -3.645 -8.465 1.00 0.00 O ATOM 324 CB ARG A 44 6.069 -5.179 -10.271 1.00 0.00 C ATOM 325 CG ARG A 44 4.808 -6.054 -10.496 1.00 0.00 C ATOM 326 CD ARG A 44 3.438 -5.426 -10.158 1.00 0.00 C ATOM 327 NE ARG A 44 3.147 -4.257 -11.031 1.00 0.00 N ATOM 328 CZ ARG A 44 2.281 -3.288 -10.757 1.00 0.00 C ATOM 329 NH1 ARG A 44 1.540 -3.235 -9.681 1.00 0.00 N ATOM 330 NH2 ARG A 44 2.163 -2.325 -11.617 1.00 0.00 N ATOM 0 H ARG A 44 5.846 -3.174 -8.454 1.00 0.00 H new ATOM 0 HA ARG A 44 6.522 -6.085 -8.329 1.00 0.00 H new ATOM 0 HB2 ARG A 44 5.846 -4.165 -10.602 1.00 0.00 H new ATOM 0 HB3 ARG A 44 6.866 -5.556 -10.912 1.00 0.00 H new ATOM 0 HG2 ARG A 44 4.791 -6.357 -11.543 1.00 0.00 H new ATOM 0 HG3 ARG A 44 4.918 -6.962 -9.903 1.00 0.00 H new ATOM 0 HD2 ARG A 44 2.654 -6.174 -10.276 1.00 0.00 H new ATOM 0 HD3 ARG A 44 3.427 -5.114 -9.114 1.00 0.00 H new ATOM 0 HE ARG A 44 3.655 -4.195 -11.913 1.00 0.00 H new ATOM 0 HH11 ARG A 44 1.605 -3.973 -8.980 1.00 0.00 H new ATOM 0 HH12 ARG A 44 0.897 -2.455 -9.543 1.00 0.00 H new ATOM 0 HH21 ARG A 44 2.725 -2.330 -12.468 1.00 0.00 H new ATOM 0 HH22 ARG A 44 1.508 -1.563 -11.442 1.00 0.00 H new ATOM 331 N GLU A 45 8.962 -5.746 -9.126 1.00 0.00 N ATOM 332 CA GLU A 45 10.445 -5.599 -9.178 1.00 0.00 C ATOM 333 C GLU A 45 10.921 -4.510 -10.194 1.00 0.00 C ATOM 334 O GLU A 45 10.414 -4.397 -11.314 1.00 0.00 O ATOM 335 CB GLU A 45 11.042 -6.985 -9.547 1.00 0.00 C ATOM 336 CG GLU A 45 12.523 -7.177 -9.120 1.00 0.00 C ATOM 337 CD GLU A 45 13.161 -8.446 -9.674 1.00 0.00 C ATOM 338 OE1 GLU A 45 13.126 -9.534 -9.110 1.00 0.00 O ATOM 339 OE2 GLU A 45 13.774 -8.237 -10.870 1.00 0.00 O ATOM 0 H GLU A 45 8.638 -6.676 -9.392 1.00 0.00 H new ATOM 0 HA GLU A 45 10.795 -5.262 -8.202 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.438 -7.763 -9.081 1.00 0.00 H new ATOM 0 HB3 GLU A 45 10.966 -7.125 -10.625 1.00 0.00 H new ATOM 0 HG2 GLU A 45 13.102 -6.315 -9.452 1.00 0.00 H new ATOM 0 HG3 GLU A 45 12.578 -7.198 -8.032 1.00 0.00 H new ATOM 340 N ASN A 46 11.911 -3.719 -9.769 1.00 0.00 N ATOM 341 CA ASN A 46 12.415 -2.520 -10.522 1.00 0.00 C ATOM 342 C ASN A 46 11.353 -1.359 -10.677 1.00 0.00 C ATOM 343 O ASN A 46 11.458 -0.525 -11.579 1.00 0.00 O ATOM 344 CB ASN A 46 13.114 -2.932 -11.854 1.00 0.00 C ATOM 345 CG ASN A 46 14.422 -3.702 -11.666 1.00 0.00 C ATOM 346 OD1 ASN A 46 15.450 -3.151 -11.294 1.00 0.00 O ATOM 347 ND2 ASN A 46 14.434 -4.988 -11.894 1.00 0.00 N ATOM 0 H ASN A 46 12.402 -3.877 -8.889 1.00 0.00 H new ATOM 0 HA ASN A 46 13.187 -2.068 -9.899 1.00 0.00 H new ATOM 0 HB2 ASN A 46 12.426 -3.544 -12.437 1.00 0.00 H new ATOM 0 HB3 ASN A 46 13.315 -2.034 -12.438 1.00 0.00 H new ATOM 0 HD21 ASN A 46 15.293 -5.521 -11.762 1.00 0.00 H new ATOM 0 HD22 ASN A 46 13.584 -5.459 -12.204 1.00 0.00 H new ATOM 348 N SER A 47 10.381 -1.260 -9.747 1.00 0.00 N ATOM 349 CA SER A 47 9.385 -0.162 -9.694 1.00 0.00 C ATOM 350 C SER A 47 9.447 0.555 -8.309 1.00 0.00 C ATOM 351 O SER A 47 9.771 -0.024 -7.267 1.00 0.00 O ATOM 352 CB SER A 47 7.973 -0.733 -9.975 1.00 0.00 C ATOM 353 OG SER A 47 7.900 -1.347 -11.262 1.00 0.00 O ATOM 0 H SER A 47 10.262 -1.946 -9.002 1.00 0.00 H new ATOM 0 HA SER A 47 9.614 0.580 -10.459 1.00 0.00 H new ATOM 0 HB2 SER A 47 7.716 -1.463 -9.208 1.00 0.00 H new ATOM 0 HB3 SER A 47 7.237 0.068 -9.911 1.00 0.00 H new ATOM 0 HG SER A 47 6.996 -1.698 -11.406 1.00 0.00 H new ATOM 354 N GLU A 48 9.128 1.850 -8.312 1.00 0.00 N ATOM 355 CA GLU A 48 9.206 2.726 -7.120 1.00 0.00 C ATOM 356 C GLU A 48 8.040 2.508 -6.083 1.00 0.00 C ATOM 357 O GLU A 48 6.902 2.967 -6.212 1.00 0.00 O ATOM 358 CB GLU A 48 9.339 4.196 -7.606 1.00 0.00 C ATOM 359 CG GLU A 48 8.198 4.736 -8.502 1.00 0.00 C ATOM 360 CD GLU A 48 8.384 6.175 -8.968 1.00 0.00 C ATOM 361 OE1 GLU A 48 7.969 7.082 -8.043 1.00 0.00 O ATOM 362 OE2 GLU A 48 8.853 6.484 -10.056 1.00 0.00 O ATOM 0 H GLU A 48 8.803 2.336 -9.148 1.00 0.00 H new ATOM 0 HA GLU A 48 10.091 2.455 -6.545 1.00 0.00 H new ATOM 0 HB2 GLU A 48 9.417 4.839 -6.729 1.00 0.00 H new ATOM 0 HB3 GLU A 48 10.276 4.290 -8.154 1.00 0.00 H new ATOM 0 HG2 GLU A 48 8.106 4.093 -9.378 1.00 0.00 H new ATOM 0 HG3 GLU A 48 7.258 4.664 -7.954 1.00 0.00 H new ATOM 363 N CYS A 49 8.406 1.795 -5.027 1.00 0.00 N ATOM 364 CA CYS A 49 7.570 1.542 -3.836 1.00 0.00 C ATOM 365 C CYS A 49 7.880 2.573 -2.700 1.00 0.00 C ATOM 366 O CYS A 49 8.994 3.077 -2.506 1.00 0.00 O ATOM 367 CB CYS A 49 7.886 0.097 -3.400 1.00 0.00 C ATOM 368 SG CYS A 49 7.309 -0.187 -1.720 1.00 0.00 S ATOM 0 H CYS A 49 9.324 1.356 -4.963 1.00 0.00 H new ATOM 0 HA CYS A 49 6.509 1.659 -4.057 1.00 0.00 H new ATOM 0 HB2 CYS A 49 7.408 -0.608 -4.080 1.00 0.00 H new ATOM 0 HB3 CYS A 49 8.960 -0.081 -3.458 1.00 0.00 H new ATOM 369 N SER A 50 6.841 2.853 -1.911 1.00 0.00 N ATOM 370 CA SER A 50 6.955 3.702 -0.703 1.00 0.00 C ATOM 371 C SER A 50 7.202 2.782 0.516 1.00 0.00 C ATOM 372 O SER A 50 6.321 1.996 0.889 1.00 0.00 O ATOM 373 CB SER A 50 5.675 4.547 -0.535 1.00 0.00 C ATOM 374 OG SER A 50 4.579 3.816 0.027 1.00 0.00 O ATOM 0 H SER A 50 5.898 2.504 -2.082 1.00 0.00 H new ATOM 0 HA SER A 50 7.791 4.396 -0.794 1.00 0.00 H new ATOM 0 HB2 SER A 50 5.895 5.403 0.102 1.00 0.00 H new ATOM 0 HB3 SER A 50 5.379 4.941 -1.507 1.00 0.00 H new ATOM 0 HG SER A 50 4.897 2.947 0.349 1.00 0.00 H new ATOM 375 N ALA A 51 8.385 2.858 1.128 1.00 0.00 N ATOM 376 CA ALA A 51 8.723 1.932 2.233 1.00 0.00 C ATOM 377 C ALA A 51 8.137 2.253 3.646 1.00 0.00 C ATOM 378 O ALA A 51 8.304 1.408 4.526 1.00 0.00 O ATOM 379 CB ALA A 51 10.257 1.905 2.283 1.00 0.00 C ATOM 0 H ALA A 51 9.115 3.530 0.892 1.00 0.00 H new ATOM 0 HA ALA A 51 8.256 0.973 2.008 1.00 0.00 H new ATOM 0 HB1 ALA A 51 10.583 1.238 3.081 1.00 0.00 H new ATOM 0 HB2 ALA A 51 10.646 1.548 1.329 1.00 0.00 H new ATOM 0 HB3 ALA A 51 10.633 2.910 2.475 1.00 0.00 H new ATOM 380 N PHE A 52 7.492 3.417 3.892 1.00 0.00 N ATOM 381 CA PHE A 52 7.033 3.793 5.256 1.00 0.00 C ATOM 382 C PHE A 52 5.561 3.450 5.637 1.00 0.00 C ATOM 383 O PHE A 52 4.769 2.880 4.886 1.00 0.00 O ATOM 384 CB PHE A 52 7.545 5.241 5.586 1.00 0.00 C ATOM 385 CG PHE A 52 8.446 5.161 6.834 1.00 0.00 C ATOM 386 CD1 PHE A 52 9.704 4.568 6.673 1.00 0.00 C ATOM 387 CD2 PHE A 52 7.914 5.302 8.122 1.00 0.00 C ATOM 388 CE1 PHE A 52 10.431 4.143 7.776 1.00 0.00 C ATOM 389 CE2 PHE A 52 8.646 4.873 9.228 1.00 0.00 C ATOM 390 CZ PHE A 52 9.908 4.307 9.056 1.00 0.00 C ATOM 0 H PHE A 52 7.278 4.108 3.173 1.00 0.00 H new ATOM 0 HA PHE A 52 7.505 3.109 5.961 1.00 0.00 H new ATOM 0 HB2 PHE A 52 8.101 5.649 4.742 1.00 0.00 H new ATOM 0 HB3 PHE A 52 6.703 5.910 5.767 1.00 0.00 H new ATOM 0 HD1 PHE A 52 10.112 4.440 5.681 1.00 0.00 H new ATOM 0 HD2 PHE A 52 6.937 5.743 8.258 1.00 0.00 H new ATOM 0 HE1 PHE A 52 11.400 3.686 7.642 1.00 0.00 H new ATOM 0 HE2 PHE A 52 8.234 4.979 10.221 1.00 0.00 H new ATOM 0 HZ PHE A 52 10.481 3.995 9.917 1.00 0.00 H new ATOM 391 N THR A 53 5.282 3.759 6.918 1.00 0.00 N ATOM 392 CA THR A 53 4.103 3.350 7.713 1.00 0.00 C ATOM 393 C THR A 53 4.503 1.887 8.099 1.00 0.00 C ATOM 394 O THR A 53 5.562 1.787 8.724 1.00 0.00 O ATOM 395 CB THR A 53 2.739 3.482 7.010 1.00 0.00 C ATOM 396 OG1 THR A 53 2.580 4.679 6.266 1.00 0.00 O ATOM 397 CG2 THR A 53 1.666 3.531 8.072 1.00 0.00 C ATOM 0 H THR A 53 5.917 4.341 7.464 1.00 0.00 H new ATOM 0 HA THR A 53 3.913 4.003 8.565 1.00 0.00 H new ATOM 0 HB THR A 53 2.671 2.634 6.329 1.00 0.00 H new ATOM 0 HG1 THR A 53 1.768 4.620 5.721 1.00 0.00 H new ATOM 0 HG21 THR A 53 0.689 3.625 7.598 1.00 0.00 H new ATOM 0 HG22 THR A 53 1.697 2.615 8.663 1.00 0.00 H new ATOM 0 HG23 THR A 53 1.837 4.388 8.723 1.00 0.00 H new ATOM 398 N LEU A 54 3.611 0.891 8.246 1.00 0.00 N ATOM 399 CA LEU A 54 4.004 -0.556 8.230 1.00 0.00 C ATOM 400 C LEU A 54 2.751 -1.464 8.372 1.00 0.00 C ATOM 401 O LEU A 54 2.234 -2.057 7.425 1.00 0.00 O ATOM 402 CB LEU A 54 5.342 -1.004 8.878 1.00 0.00 C ATOM 403 CG LEU A 54 6.476 -1.229 7.834 1.00 0.00 C ATOM 404 CD1 LEU A 54 6.180 -2.375 6.850 1.00 0.00 C ATOM 405 CD2 LEU A 54 6.929 -0.031 6.966 1.00 0.00 C ATOM 0 H LEU A 54 2.612 1.047 8.378 1.00 0.00 H new ATOM 0 HA LEU A 54 4.402 -0.733 7.231 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.662 -0.250 9.597 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.179 -1.927 9.435 1.00 0.00 H new ATOM 0 HG LEU A 54 7.291 -1.455 8.522 1.00 0.00 H new ATOM 0 HD11 LEU A 54 7.010 -2.478 6.151 1.00 0.00 H new ATOM 0 HD12 LEU A 54 6.054 -3.306 7.403 1.00 0.00 H new ATOM 0 HD13 LEU A 54 5.266 -2.154 6.299 1.00 0.00 H new ATOM 0 HD21 LEU A 54 7.723 -0.350 6.291 1.00 0.00 H new ATOM 0 HD22 LEU A 54 6.084 0.336 6.384 1.00 0.00 H new ATOM 0 HD23 LEU A 54 7.299 0.766 7.611 1.00 0.00 H new ATOM 406 N TYR A 55 2.244 -1.564 9.603 1.00 0.00 N ATOM 407 CA TYR A 55 0.923 -2.244 9.854 1.00 0.00 C ATOM 408 C TYR A 55 -0.310 -1.332 9.479 1.00 0.00 C ATOM 409 O TYR A 55 -1.414 -1.833 9.250 1.00 0.00 O ATOM 410 CB TYR A 55 0.869 -2.772 11.316 1.00 0.00 C ATOM 411 CG TYR A 55 1.390 -4.212 11.445 1.00 0.00 C ATOM 412 CD1 TYR A 55 0.537 -5.285 11.157 1.00 0.00 C ATOM 413 CD2 TYR A 55 2.724 -4.466 11.778 1.00 0.00 C ATOM 414 CE1 TYR A 55 1.017 -6.592 11.193 1.00 0.00 C ATOM 415 CE2 TYR A 55 3.200 -5.776 11.816 1.00 0.00 C ATOM 416 CZ TYR A 55 2.346 -6.836 11.520 1.00 0.00 C ATOM 417 OH TYR A 55 2.813 -8.122 11.530 1.00 0.00 O ATOM 0 H TYR A 55 2.699 -1.199 10.440 1.00 0.00 H new ATOM 0 HA TYR A 55 0.847 -3.103 9.187 1.00 0.00 H new ATOM 0 HB2 TYR A 55 1.460 -2.117 11.957 1.00 0.00 H new ATOM 0 HB3 TYR A 55 -0.159 -2.728 11.676 1.00 0.00 H new ATOM 0 HD1 TYR A 55 -0.497 -5.098 10.906 1.00 0.00 H new ATOM 0 HD2 TYR A 55 3.388 -3.645 12.006 1.00 0.00 H new ATOM 0 HE1 TYR A 55 0.357 -7.416 10.967 1.00 0.00 H new ATOM 0 HE2 TYR A 55 4.231 -5.969 12.075 1.00 0.00 H new ATOM 0 HH TYR A 55 3.761 -8.124 11.777 1.00 0.00 H new ATOM 418 N GLY A 56 -0.110 -0.003 9.402 1.00 0.00 N ATOM 419 CA GLY A 56 -1.127 0.949 8.912 1.00 0.00 C ATOM 420 C GLY A 56 -1.036 1.179 7.382 1.00 0.00 C ATOM 421 O GLY A 56 -0.610 0.335 6.596 1.00 0.00 O ATOM 0 H GLY A 56 0.764 0.443 9.679 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -2.120 0.575 9.162 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.006 1.902 9.427 1.00 0.00 H new ATOM 422 N VAL A 57 -1.469 2.357 6.977 1.00 0.00 N ATOM 423 CA VAL A 57 -1.771 2.683 5.544 1.00 0.00 C ATOM 424 C VAL A 57 -0.519 3.128 4.713 1.00 0.00 C ATOM 425 O VAL A 57 0.334 3.906 5.147 1.00 0.00 O ATOM 426 CB VAL A 57 -2.894 3.767 5.488 1.00 0.00 C ATOM 427 CG1 VAL A 57 -3.491 3.947 4.082 1.00 0.00 C ATOM 428 CG2 VAL A 57 -4.115 3.418 6.348 1.00 0.00 C ATOM 0 H VAL A 57 -1.631 3.137 7.614 1.00 0.00 H new ATOM 0 HA VAL A 57 -2.112 1.761 5.073 1.00 0.00 H new ATOM 0 HB VAL A 57 -2.378 4.660 5.840 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -4.265 4.714 4.111 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -2.706 4.250 3.389 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -3.926 3.005 3.748 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -4.858 4.212 6.265 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -4.547 2.479 6.002 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -3.809 3.315 7.389 1.00 0.00 H new ATOM 429 N TYR A 58 -0.462 2.643 3.474 1.00 0.00 N ATOM 430 CA TYR A 58 0.680 2.835 2.552 1.00 0.00 C ATOM 431 C TYR A 58 0.433 3.851 1.411 1.00 0.00 C ATOM 432 O TYR A 58 -0.690 4.064 0.962 1.00 0.00 O ATOM 433 CB TYR A 58 0.947 1.439 1.938 1.00 0.00 C ATOM 434 CG TYR A 58 1.545 0.411 2.892 1.00 0.00 C ATOM 435 CD1 TYR A 58 2.765 0.671 3.519 1.00 0.00 C ATOM 436 CD2 TYR A 58 0.876 -0.785 3.149 1.00 0.00 C ATOM 437 CE1 TYR A 58 3.367 -0.297 4.312 1.00 0.00 C ATOM 438 CE2 TYR A 58 1.475 -1.752 3.950 1.00 0.00 C ATOM 439 CZ TYR A 58 2.743 -1.532 4.476 1.00 0.00 C ATOM 440 OH TYR A 58 3.341 -2.529 5.185 1.00 0.00 O ATOM 0 H TYR A 58 -1.218 2.093 3.065 1.00 0.00 H new ATOM 0 HA TYR A 58 1.517 3.248 3.115 1.00 0.00 H new ATOM 0 HB2 TYR A 58 0.008 1.046 1.549 1.00 0.00 H new ATOM 0 HB3 TYR A 58 1.620 1.557 1.089 1.00 0.00 H new ATOM 0 HD1 TYR A 58 3.243 1.630 3.387 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -0.103 -0.960 2.728 1.00 0.00 H new ATOM 0 HE1 TYR A 58 4.310 -0.094 4.797 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.955 -2.674 4.163 1.00 0.00 H new ATOM 0 HH TYR A 58 3.207 -2.375 6.143 1.00 0.00 H new ATOM 441 N TYR A 59 1.514 4.421 0.876 1.00 0.00 N ATOM 442 CA TYR A 59 1.416 5.504 -0.162 1.00 0.00 C ATOM 443 C TYR A 59 1.419 4.818 -1.577 1.00 0.00 C ATOM 444 O TYR A 59 0.405 4.800 -2.276 1.00 0.00 O ATOM 445 CB TYR A 59 2.500 6.605 0.128 1.00 0.00 C ATOM 446 CG TYR A 59 2.879 6.927 1.605 1.00 0.00 C ATOM 447 CD1 TYR A 59 1.899 6.961 2.604 1.00 0.00 C ATOM 448 CD2 TYR A 59 4.223 6.940 1.986 1.00 0.00 C ATOM 449 CE1 TYR A 59 2.249 6.942 3.951 1.00 0.00 C ATOM 450 CE2 TYR A 59 4.574 6.899 3.332 1.00 0.00 C ATOM 451 CZ TYR A 59 3.593 6.914 4.312 1.00 0.00 C ATOM 452 OH TYR A 59 3.962 6.814 5.624 1.00 0.00 O ATOM 0 H TYR A 59 2.470 4.169 1.127 1.00 0.00 H new ATOM 0 HA TYR A 59 0.483 6.067 -0.131 1.00 0.00 H new ATOM 0 HB2 TYR A 59 3.413 6.310 -0.389 1.00 0.00 H new ATOM 0 HB3 TYR A 59 2.158 7.532 -0.333 1.00 0.00 H new ATOM 0 HD1 TYR A 59 0.856 7.003 2.326 1.00 0.00 H new ATOM 0 HD2 TYR A 59 4.994 6.982 1.231 1.00 0.00 H new ATOM 0 HE1 TYR A 59 1.482 6.949 4.712 1.00 0.00 H new ATOM 0 HE2 TYR A 59 5.615 6.855 3.615 1.00 0.00 H new ATOM 0 HH TYR A 59 3.544 6.022 6.022 1.00 0.00 H new ATOM 453 N LYS A 60 2.555 4.222 -1.963 1.00 0.00 N ATOM 454 CA LYS A 60 2.692 3.356 -3.160 1.00 0.00 C ATOM 455 C LYS A 60 3.076 1.980 -2.516 1.00 0.00 C ATOM 456 O LYS A 60 4.235 1.747 -2.160 1.00 0.00 O ATOM 457 CB LYS A 60 3.753 3.893 -4.156 1.00 0.00 C ATOM 458 CG LYS A 60 3.300 5.119 -4.979 1.00 0.00 C ATOM 459 CD LYS A 60 4.291 5.447 -6.110 1.00 0.00 C ATOM 460 CE LYS A 60 3.829 6.653 -6.940 1.00 0.00 C ATOM 461 NZ LYS A 60 4.803 6.904 -8.017 1.00 0.00 N ATOM 0 H LYS A 60 3.428 4.326 -1.446 1.00 0.00 H new ATOM 0 HA LYS A 60 1.795 3.301 -3.777 1.00 0.00 H new ATOM 0 HB2 LYS A 60 4.653 4.157 -3.600 1.00 0.00 H new ATOM 0 HB3 LYS A 60 4.026 3.092 -4.843 1.00 0.00 H new ATOM 0 HG2 LYS A 60 2.315 4.928 -5.404 1.00 0.00 H new ATOM 0 HG3 LYS A 60 3.201 5.982 -4.321 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.273 5.653 -5.684 1.00 0.00 H new ATOM 0 HD3 LYS A 60 4.401 4.579 -6.760 1.00 0.00 H new ATOM 0 HE2 LYS A 60 2.843 6.462 -7.363 1.00 0.00 H new ATOM 0 HE3 LYS A 60 3.738 7.533 -6.304 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 4.609 7.829 -8.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.765 6.902 -7.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 4.723 6.159 -8.738 1.00 0.00 H new ATOM 462 N CYS A 61 2.081 1.104 -2.303 1.00 0.00 N ATOM 463 CA CYS A 61 2.234 -0.185 -1.571 1.00 0.00 C ATOM 464 C CYS A 61 3.530 -1.065 -1.759 1.00 0.00 C ATOM 465 O CYS A 61 4.116 -1.061 -2.849 1.00 0.00 O ATOM 466 CB CYS A 61 1.002 -1.008 -1.995 1.00 0.00 C ATOM 467 SG CYS A 61 -0.499 -0.379 -1.240 1.00 0.00 S ATOM 0 H CYS A 61 1.130 1.264 -2.635 1.00 0.00 H new ATOM 0 HA CYS A 61 2.330 0.084 -0.519 1.00 0.00 H new ATOM 0 HB2 CYS A 61 0.903 -0.984 -3.080 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.144 -2.051 -1.711 1.00 0.00 H new ATOM 468 N PRO A 62 3.994 -1.860 -0.740 1.00 0.00 N ATOM 469 CA PRO A 62 5.143 -2.784 -0.917 1.00 0.00 C ATOM 470 C PRO A 62 4.884 -3.961 -1.920 1.00 0.00 C ATOM 471 O PRO A 62 3.776 -4.174 -2.428 1.00 0.00 O ATOM 472 CB PRO A 62 5.416 -3.218 0.541 1.00 0.00 C ATOM 473 CG PRO A 62 4.057 -3.151 1.238 1.00 0.00 C ATOM 474 CD PRO A 62 3.382 -1.938 0.605 1.00 0.00 C ATOM 0 HA PRO A 62 6.006 -2.321 -1.396 1.00 0.00 H new ATOM 0 HB2 PRO A 62 5.830 -4.225 0.581 1.00 0.00 H new ATOM 0 HB3 PRO A 62 6.138 -2.557 1.020 1.00 0.00 H new ATOM 0 HG2 PRO A 62 3.479 -4.061 1.075 1.00 0.00 H new ATOM 0 HG3 PRO A 62 4.166 -3.031 2.316 1.00 0.00 H new ATOM 0 HD2 PRO A 62 2.301 -2.066 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 62 3.565 -1.031 1.182 1.00 0.00 H new ATOM 475 N CYS A 63 5.952 -4.693 -2.242 1.00 0.00 N ATOM 476 CA CYS A 63 5.907 -5.768 -3.262 1.00 0.00 C ATOM 477 C CYS A 63 5.515 -7.188 -2.717 1.00 0.00 C ATOM 478 O CYS A 63 5.210 -7.389 -1.537 1.00 0.00 O ATOM 479 CB CYS A 63 7.282 -5.617 -3.949 1.00 0.00 C ATOM 480 SG CYS A 63 7.253 -4.059 -4.867 1.00 0.00 S ATOM 0 H CYS A 63 6.869 -4.567 -1.814 1.00 0.00 H new ATOM 0 HA CYS A 63 5.092 -5.669 -3.979 1.00 0.00 H new ATOM 0 HB2 CYS A 63 8.083 -5.613 -3.210 1.00 0.00 H new ATOM 0 HB3 CYS A 63 7.471 -6.455 -4.620 1.00 0.00 H new ATOM 481 N GLU A 64 5.436 -8.168 -3.633 1.00 0.00 N ATOM 482 CA GLU A 64 4.967 -9.554 -3.333 1.00 0.00 C ATOM 483 C GLU A 64 5.801 -10.396 -2.289 1.00 0.00 C ATOM 484 O GLU A 64 6.856 -9.974 -1.813 1.00 0.00 O ATOM 485 CB GLU A 64 4.834 -10.233 -4.732 1.00 0.00 C ATOM 486 CG GLU A 64 6.144 -10.532 -5.516 1.00 0.00 C ATOM 487 CD GLU A 64 5.911 -11.078 -6.919 1.00 0.00 C ATOM 488 OE1 GLU A 64 5.530 -10.392 -7.863 1.00 0.00 O ATOM 489 OE2 GLU A 64 6.175 -12.408 -7.012 1.00 0.00 O ATOM 0 H GLU A 64 5.694 -8.032 -4.610 1.00 0.00 H new ATOM 0 HA GLU A 64 4.024 -9.504 -2.789 1.00 0.00 H new ATOM 0 HB2 GLU A 64 4.300 -11.174 -4.599 1.00 0.00 H new ATOM 0 HB3 GLU A 64 4.207 -9.596 -5.356 1.00 0.00 H new ATOM 0 HG2 GLU A 64 6.731 -9.617 -5.586 1.00 0.00 H new ATOM 0 HG3 GLU A 64 6.738 -11.250 -4.951 1.00 0.00 H new ATOM 490 N ARG A 65 5.328 -11.608 -1.922 1.00 0.00 N ATOM 491 CA ARG A 65 5.966 -12.460 -0.869 1.00 0.00 C ATOM 492 C ARG A 65 7.443 -12.871 -1.218 1.00 0.00 C ATOM 493 O ARG A 65 7.713 -13.632 -2.150 1.00 0.00 O ATOM 494 CB ARG A 65 5.036 -13.683 -0.643 1.00 0.00 C ATOM 495 CG ARG A 65 5.325 -14.527 0.625 1.00 0.00 C ATOM 496 CD ARG A 65 4.953 -13.823 1.943 1.00 0.00 C ATOM 497 NE ARG A 65 5.267 -14.714 3.086 1.00 0.00 N ATOM 498 CZ ARG A 65 5.115 -14.394 4.366 1.00 0.00 C ATOM 499 NH1 ARG A 65 4.655 -13.245 4.789 1.00 0.00 N ATOM 500 NH2 ARG A 65 5.443 -15.280 5.254 1.00 0.00 N ATOM 0 H ARG A 65 4.498 -12.030 -2.339 1.00 0.00 H new ATOM 0 HA ARG A 65 6.067 -11.891 0.055 1.00 0.00 H new ATOM 0 HB2 ARG A 65 4.007 -13.328 -0.593 1.00 0.00 H new ATOM 0 HB3 ARG A 65 5.107 -14.335 -1.514 1.00 0.00 H new ATOM 0 HG2 ARG A 65 4.774 -15.465 0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 65 6.385 -14.780 0.647 1.00 0.00 H new ATOM 0 HD2 ARG A 65 5.504 -12.887 2.036 1.00 0.00 H new ATOM 0 HD3 ARG A 65 3.893 -13.570 1.946 1.00 0.00 H new ATOM 0 HE ARG A 65 5.627 -15.644 2.873 1.00 0.00 H new ATOM 0 HH11 ARG A 65 4.386 -12.525 4.118 1.00 0.00 H new ATOM 0 HH12 ARG A 65 4.565 -13.069 5.790 1.00 0.00 H new ATOM 0 HH21 ARG A 65 5.804 -16.187 4.960 1.00 0.00 H new ATOM 0 HH22 ARG A 65 5.340 -15.070 6.247 1.00 0.00 H new ATOM 501 N GLY A 66 8.387 -12.323 -0.444 1.00 0.00 N ATOM 502 CA GLY A 66 9.852 -12.467 -0.728 1.00 0.00 C ATOM 503 C GLY A 66 10.540 -11.297 -1.497 1.00 0.00 C ATOM 504 O GLY A 66 11.765 -11.154 -1.434 1.00 0.00 O ATOM 0 H GLY A 66 8.180 -11.772 0.389 1.00 0.00 H new ATOM 0 HA2 GLY A 66 10.370 -12.600 0.222 1.00 0.00 H new ATOM 0 HA3 GLY A 66 9.998 -13.382 -1.302 1.00 0.00 H new ATOM 505 N LEU A 67 9.757 -10.460 -2.197 1.00 0.00 N ATOM 506 CA LEU A 67 10.237 -9.259 -2.921 1.00 0.00 C ATOM 507 C LEU A 67 9.997 -8.007 -2.022 1.00 0.00 C ATOM 508 O LEU A 67 8.867 -7.687 -1.641 1.00 0.00 O ATOM 509 CB LEU A 67 9.504 -9.213 -4.295 1.00 0.00 C ATOM 510 CG LEU A 67 10.362 -8.654 -5.459 1.00 0.00 C ATOM 511 CD1 LEU A 67 10.135 -9.447 -6.754 1.00 0.00 C ATOM 512 CD2 LEU A 67 10.140 -7.158 -5.687 1.00 0.00 C ATOM 0 H LEU A 67 8.750 -10.598 -2.281 1.00 0.00 H new ATOM 0 HA LEU A 67 11.307 -9.284 -3.127 1.00 0.00 H new ATOM 0 HB2 LEU A 67 9.176 -10.220 -4.552 1.00 0.00 H new ATOM 0 HB3 LEU A 67 8.607 -8.602 -4.195 1.00 0.00 H new ATOM 0 HG LEU A 67 11.403 -8.778 -5.162 1.00 0.00 H new ATOM 0 HD11 LEU A 67 10.752 -9.029 -7.550 1.00 0.00 H new ATOM 0 HD12 LEU A 67 10.407 -10.490 -6.594 1.00 0.00 H new ATOM 0 HD13 LEU A 67 9.085 -9.386 -7.039 1.00 0.00 H new ATOM 0 HD21 LEU A 67 10.765 -6.819 -6.513 1.00 0.00 H new ATOM 0 HD22 LEU A 67 9.092 -6.978 -5.927 1.00 0.00 H new ATOM 0 HD23 LEU A 67 10.404 -6.609 -4.783 1.00 0.00 H new ATOM 513 N THR A 68 11.073 -7.290 -1.683 1.00 0.00 N ATOM 514 CA THR A 68 11.016 -6.171 -0.704 1.00 0.00 C ATOM 515 C THR A 68 10.885 -4.748 -1.319 1.00 0.00 C ATOM 516 O THR A 68 11.124 -4.501 -2.501 1.00 0.00 O ATOM 517 CB THR A 68 12.297 -6.296 0.199 1.00 0.00 C ATOM 518 OG1 THR A 68 11.972 -5.861 1.514 1.00 0.00 O ATOM 519 CG2 THR A 68 13.535 -5.477 -0.200 1.00 0.00 C ATOM 0 H THR A 68 12.003 -7.456 -2.067 1.00 0.00 H new ATOM 0 HA THR A 68 10.095 -6.271 -0.130 1.00 0.00 H new ATOM 0 HB THR A 68 12.569 -7.346 0.096 1.00 0.00 H new ATOM 0 HG1 THR A 68 12.763 -5.936 2.088 1.00 0.00 H new ATOM 0 HG21 THR A 68 14.339 -5.663 0.512 1.00 0.00 H new ATOM 0 HG22 THR A 68 13.859 -5.771 -1.198 1.00 0.00 H new ATOM 0 HG23 THR A 68 13.286 -4.416 -0.197 1.00 0.00 H new ATOM 520 N CYS A 69 10.508 -3.824 -0.435 1.00 0.00 N ATOM 521 CA CYS A 69 10.482 -2.372 -0.722 1.00 0.00 C ATOM 522 C CYS A 69 11.869 -1.787 -0.292 1.00 0.00 C ATOM 523 O CYS A 69 12.101 -1.632 0.914 1.00 0.00 O ATOM 524 CB CYS A 69 9.282 -1.795 0.062 1.00 0.00 C ATOM 525 SG CYS A 69 8.870 -0.129 -0.471 1.00 0.00 S ATOM 0 H CYS A 69 10.208 -4.055 0.512 1.00 0.00 H new ATOM 0 HA CYS A 69 10.345 -2.120 -1.774 1.00 0.00 H new ATOM 0 HB2 CYS A 69 8.416 -2.443 -0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 69 9.514 -1.788 1.127 1.00 0.00 H new ATOM 526 N GLU A 70 12.807 -1.458 -1.201 1.00 0.00 N ATOM 527 CA GLU A 70 14.143 -0.947 -0.770 1.00 0.00 C ATOM 528 C GLU A 70 14.055 0.605 -0.713 1.00 0.00 C ATOM 529 O GLU A 70 14.156 1.283 -1.736 1.00 0.00 O ATOM 530 CB GLU A 70 15.251 -1.450 -1.737 1.00 0.00 C ATOM 531 CG GLU A 70 16.698 -1.138 -1.272 1.00 0.00 C ATOM 532 CD GLU A 70 17.773 -1.414 -2.318 1.00 0.00 C ATOM 533 OE1 GLU A 70 17.697 -0.551 -3.373 1.00 0.00 O ATOM 534 OE2 GLU A 70 18.619 -2.293 -2.201 1.00 0.00 O ATOM 0 H GLU A 70 12.681 -1.530 -2.211 1.00 0.00 H new ATOM 0 HA GLU A 70 14.412 -1.322 0.217 1.00 0.00 H new ATOM 0 HB2 GLU A 70 15.147 -2.528 -1.860 1.00 0.00 H new ATOM 0 HB3 GLU A 70 15.092 -1.000 -2.717 1.00 0.00 H new ATOM 0 HG2 GLU A 70 16.754 -0.089 -0.980 1.00 0.00 H new ATOM 0 HG3 GLU A 70 16.915 -1.729 -0.382 1.00 0.00 H new ATOM 625 N PHE A 84 10.520 8.259 -2.875 1.00 0.00 N ATOM 626 CA PHE A 84 10.345 6.776 -2.867 1.00 0.00 C ATOM 627 C PHE A 84 11.646 5.960 -3.211 1.00 0.00 C ATOM 628 O PHE A 84 12.677 6.501 -3.626 1.00 0.00 O ATOM 629 CB PHE A 84 9.141 6.486 -3.826 1.00 0.00 C ATOM 630 CG PHE A 84 7.768 7.151 -3.523 1.00 0.00 C ATOM 631 CD1 PHE A 84 7.220 7.157 -2.233 1.00 0.00 C ATOM 632 CD2 PHE A 84 7.062 7.778 -4.557 1.00 0.00 C ATOM 633 CE1 PHE A 84 5.979 7.742 -1.993 1.00 0.00 C ATOM 634 CE2 PHE A 84 5.825 8.372 -4.312 1.00 0.00 C ATOM 635 CZ PHE A 84 5.278 8.338 -3.034 1.00 0.00 C ATOM 0 HA PHE A 84 10.133 6.426 -1.857 1.00 0.00 H new ATOM 0 HB2 PHE A 84 9.439 6.786 -4.831 1.00 0.00 H new ATOM 0 HB3 PHE A 84 8.988 5.407 -3.848 1.00 0.00 H new ATOM 0 HD1 PHE A 84 7.765 6.704 -1.418 1.00 0.00 H new ATOM 0 HD2 PHE A 84 7.479 7.802 -5.553 1.00 0.00 H new ATOM 0 HE1 PHE A 84 5.561 7.732 -0.997 1.00 0.00 H new ATOM 0 HE2 PHE A 84 5.291 8.859 -5.115 1.00 0.00 H new ATOM 0 HZ PHE A 84 4.308 8.775 -2.851 1.00 0.00 H new ATOM 636 N GLY A 85 11.603 4.635 -2.988 1.00 0.00 N ATOM 637 CA GLY A 85 12.714 3.702 -3.343 1.00 0.00 C ATOM 638 C GLY A 85 12.283 2.496 -4.211 1.00 0.00 C ATOM 639 O GLY A 85 11.098 2.269 -4.430 1.00 0.00 O ATOM 0 H GLY A 85 10.803 4.170 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 85 13.485 4.260 -3.875 1.00 0.00 H new ATOM 0 HA3 GLY A 85 13.167 3.329 -2.424 1.00 0.00 H new ATOM 640 N ILE A 86 13.221 1.693 -4.724 1.00 0.00 N ATOM 641 CA ILE A 86 12.898 0.670 -5.778 1.00 0.00 C ATOM 642 C ILE A 86 12.668 -0.759 -5.165 1.00 0.00 C ATOM 643 O ILE A 86 13.397 -1.207 -4.280 1.00 0.00 O ATOM 644 CB ILE A 86 14.030 0.665 -6.877 1.00 0.00 C ATOM 645 CG1 ILE A 86 14.334 2.045 -7.543 1.00 0.00 C ATOM 646 CG2 ILE A 86 13.700 -0.321 -8.027 1.00 0.00 C ATOM 647 CD1 ILE A 86 13.195 2.660 -8.381 1.00 0.00 C ATOM 0 H ILE A 86 14.202 1.714 -4.445 1.00 0.00 H new ATOM 0 HA ILE A 86 11.956 0.948 -6.251 1.00 0.00 H new ATOM 0 HB ILE A 86 14.912 0.365 -6.312 1.00 0.00 H new ATOM 0 HG12 ILE A 86 14.603 2.752 -6.759 1.00 0.00 H new ATOM 0 HG13 ILE A 86 15.208 1.931 -8.184 1.00 0.00 H new ATOM 0 HG21 ILE A 86 14.501 -0.299 -8.766 1.00 0.00 H new ATOM 0 HG22 ILE A 86 13.605 -1.330 -7.625 1.00 0.00 H new ATOM 0 HG23 ILE A 86 12.762 -0.028 -8.499 1.00 0.00 H new ATOM 0 HD11 ILE A 86 13.521 3.615 -8.793 1.00 0.00 H new ATOM 0 HD12 ILE A 86 12.936 1.983 -9.195 1.00 0.00 H new ATOM 0 HD13 ILE A 86 12.322 2.817 -7.748 1.00 0.00 H new ATOM 648 N CYS A 87 11.676 -1.512 -5.671 1.00 0.00 N ATOM 649 CA CYS A 87 11.457 -2.930 -5.253 1.00 0.00 C ATOM 650 C CYS A 87 12.500 -3.946 -5.837 1.00 0.00 C ATOM 651 O CYS A 87 12.746 -3.971 -7.047 1.00 0.00 O ATOM 652 CB CYS A 87 10.050 -3.314 -5.727 1.00 0.00 C ATOM 653 SG CYS A 87 8.820 -2.879 -4.507 1.00 0.00 S ATOM 0 H CYS A 87 11.010 -1.175 -6.367 1.00 0.00 H new ATOM 0 HA CYS A 87 11.576 -2.987 -4.171 1.00 0.00 H new ATOM 0 HB2 CYS A 87 9.829 -2.809 -6.667 1.00 0.00 H new ATOM 0 HB3 CYS A 87 10.009 -4.385 -5.924 1.00 0.00 H new ATOM 654 N HIS A 88 13.076 -4.827 -4.988 1.00 0.00 N ATOM 655 CA HIS A 88 14.039 -5.872 -5.434 1.00 0.00 C ATOM 656 C HIS A 88 13.798 -7.217 -4.673 1.00 0.00 C ATOM 657 O HIS A 88 13.236 -7.267 -3.574 1.00 0.00 O ATOM 658 CB HIS A 88 15.481 -5.355 -5.218 1.00 0.00 C ATOM 659 CG HIS A 88 15.983 -4.390 -6.297 1.00 0.00 C ATOM 660 ND1 HIS A 88 16.522 -4.846 -7.494 1.00 0.00 N ATOM 661 CD2 HIS A 88 15.809 -2.993 -6.337 1.00 0.00 C ATOM 662 CE1 HIS A 88 16.640 -3.650 -8.156 1.00 0.00 C ATOM 663 NE2 HIS A 88 16.276 -2.489 -7.538 1.00 0.00 N ATOM 0 H HIS A 88 12.892 -4.839 -3.985 1.00 0.00 H new ATOM 0 HA HIS A 88 13.888 -6.073 -6.495 1.00 0.00 H new ATOM 0 HB2 HIS A 88 15.532 -4.855 -4.251 1.00 0.00 H new ATOM 0 HB3 HIS A 88 16.156 -6.210 -5.172 1.00 0.00 H new ATOM 0 HD2 HIS A 88 15.374 -2.401 -5.545 1.00 0.00 H new ATOM 0 HE1 HIS A 88 17.021 -3.627 -9.166 1.00 0.00 H new ATOM 0 HE2 HIS A 88 16.332 -1.525 -7.867 1.00 0.00 H new ATOM 664 N ASN A 89 14.265 -8.328 -5.260 1.00 0.00 N ATOM 665 CA ASN A 89 14.040 -9.688 -4.704 1.00 0.00 C ATOM 666 C ASN A 89 15.248 -10.163 -3.842 1.00 0.00 C ATOM 667 O ASN A 89 16.410 -10.089 -4.252 1.00 0.00 O ATOM 668 CB ASN A 89 13.738 -10.608 -5.906 1.00 0.00 C ATOM 669 CG ASN A 89 13.017 -11.910 -5.552 1.00 0.00 C ATOM 670 OD1 ASN A 89 12.474 -12.101 -4.471 1.00 0.00 O ATOM 671 ND2 ASN A 89 12.940 -12.836 -6.466 1.00 0.00 N ATOM 0 H ASN A 89 14.805 -8.320 -6.125 1.00 0.00 H new ATOM 0 HA ASN A 89 13.197 -9.704 -4.013 1.00 0.00 H new ATOM 0 HB2 ASN A 89 13.131 -10.057 -6.624 1.00 0.00 H new ATOM 0 HB3 ASN A 89 14.677 -10.852 -6.403 1.00 0.00 H new ATOM 0 HD21 ASN A 89 12.434 -13.701 -6.275 1.00 0.00 H new ATOM 0 HD22 ASN A 89 13.386 -12.696 -7.373 1.00 0.00 H new ATOM 672 N VAL A 90 14.940 -10.641 -2.631 1.00 0.00 N ATOM 673 CA VAL A 90 15.974 -11.008 -1.613 1.00 0.00 C ATOM 674 C VAL A 90 15.617 -12.260 -0.737 1.00 0.00 C ATOM 675 O VAL A 90 16.440 -13.171 -0.617 1.00 0.00 O ATOM 676 CB VAL A 90 16.345 -9.693 -0.828 1.00 0.00 C ATOM 677 CG1 VAL A 90 15.241 -9.065 0.056 1.00 0.00 C ATOM 678 CG2 VAL A 90 17.641 -9.824 -0.006 1.00 0.00 C ATOM 0 H VAL A 90 13.981 -10.789 -2.315 1.00 0.00 H new ATOM 0 HA VAL A 90 16.872 -11.379 -2.108 1.00 0.00 H new ATOM 0 HB VAL A 90 16.491 -8.995 -1.652 1.00 0.00 H new ATOM 0 HG11 VAL A 90 15.628 -8.168 0.539 1.00 0.00 H new ATOM 0 HG12 VAL A 90 14.384 -8.803 -0.564 1.00 0.00 H new ATOM 0 HG13 VAL A 90 14.933 -9.782 0.817 1.00 0.00 H new ATOM 0 HG21 VAL A 90 17.841 -8.885 0.510 1.00 0.00 H new ATOM 0 HG22 VAL A 90 17.528 -10.624 0.726 1.00 0.00 H new ATOM 0 HG23 VAL A 90 18.472 -10.056 -0.672 1.00 0.00 H new