USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 325 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 22 TYR OH : rot -31:sc= 0.445 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.454! K(o=-0.009!,f=-1.2) USER MOD Set 2.1: A 19 ASN :FLIP amide:sc= -11! C(o=-11!,f=-10!) USER MOD Set 2.2: A 34 LYS NZ :NH3+ 175:sc= 0.912 (180deg=-0.186) USER MOD Single : A 1 CYS N :NH3+ -158:sc= 0.00677 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -164:sc= 0.0512 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= 0.137 (180deg=0.135) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -1.67 K(o=-1.7,f=-4!) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 SER OG : rot 180:sc= -0.457 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -41:sc= -0.126! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.582 -9.568 -1.746 1.00 0.00 N ATOM 2 CA CYS A 1 3.470 -8.615 -1.477 1.00 0.00 C ATOM 3 C CYS A 1 3.646 -7.979 -0.095 1.00 0.00 C ATOM 4 O CYS A 1 3.752 -8.664 0.902 1.00 0.00 O ATOM 5 CB CYS A 1 2.126 -9.350 -1.520 1.00 0.00 C ATOM 6 SG CYS A 1 1.910 -10.322 -0.070 1.00 0.00 S ATOM 0 H1 CYS A 1 4.679 -9.708 -2.772 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.469 -9.183 -1.364 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.376 -10.480 -1.290 1.00 0.00 H new ATOM 0 HA CYS A 1 3.487 -7.838 -2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.313 -8.629 -1.606 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.082 -9.988 -2.403 1.00 0.00 H new ATOM 13 N GLY A 2 3.664 -6.677 -0.016 1.00 0.00 N ATOM 14 CA GLY A 2 3.818 -6.033 1.316 1.00 0.00 C ATOM 15 C GLY A 2 2.480 -6.087 2.065 1.00 0.00 C ATOM 16 O GLY A 2 1.444 -5.759 1.522 1.00 0.00 O ATOM 0 H GLY A 2 3.580 -6.038 -0.807 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.591 -6.543 1.892 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.140 -4.998 1.197 1.00 0.00 H new ATOM 20 N SER A 3 2.497 -6.491 3.308 1.00 0.00 N ATOM 21 CA SER A 3 1.232 -6.561 4.099 1.00 0.00 C ATOM 22 C SER A 3 1.373 -5.661 5.323 1.00 0.00 C ATOM 23 O SER A 3 2.452 -5.501 5.844 1.00 0.00 O ATOM 24 CB SER A 3 0.998 -8.002 4.556 1.00 0.00 C ATOM 25 OG SER A 3 1.976 -8.350 5.529 1.00 0.00 O ATOM 0 H SER A 3 3.336 -6.777 3.812 1.00 0.00 H new ATOM 0 HA SER A 3 0.391 -6.234 3.488 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.003 -8.105 4.976 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.058 -8.680 3.705 1.00 0.00 H new ATOM 0 HG SER A 3 1.828 -9.272 5.826 1.00 0.00 H new ATOM 31 N LYS A 4 0.293 -5.074 5.777 1.00 0.00 N ATOM 32 CA LYS A 4 0.347 -4.168 6.972 1.00 0.00 C ATOM 33 C LYS A 4 1.790 -3.976 7.438 1.00 0.00 C ATOM 34 O LYS A 4 2.431 -4.894 7.913 1.00 0.00 O ATOM 35 CB LYS A 4 -0.509 -4.780 8.104 1.00 0.00 C ATOM 36 CG LYS A 4 0.097 -4.485 9.496 1.00 0.00 C ATOM 37 CD LYS A 4 0.672 -5.774 10.106 1.00 0.00 C ATOM 38 CE LYS A 4 -0.439 -6.569 10.798 1.00 0.00 C ATOM 39 NZ LYS A 4 0.169 -7.565 11.728 1.00 0.00 N ATOM 0 H LYS A 4 -0.635 -5.184 5.368 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.050 -3.189 6.702 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.521 -4.378 8.054 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.587 -5.858 7.961 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.882 -3.734 9.408 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.667 -4.072 10.154 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.133 -6.381 9.326 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.455 -5.528 10.823 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.095 -5.895 11.348 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.054 -7.077 10.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.585 -8.106 12.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.778 -8.215 11.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.738 -7.069 12.444 1.00 0.00 H new ATOM 53 N ARG A 5 2.299 -2.781 7.311 1.00 0.00 N ATOM 54 CA ARG A 5 3.694 -2.520 7.744 1.00 0.00 C ATOM 55 C ARG A 5 4.638 -3.413 6.946 1.00 0.00 C ATOM 56 O ARG A 5 4.986 -4.499 7.360 1.00 0.00 O ATOM 57 CB ARG A 5 3.834 -2.818 9.242 1.00 0.00 C ATOM 58 CG ARG A 5 5.308 -2.714 9.663 1.00 0.00 C ATOM 59 CD ARG A 5 5.469 -3.178 11.119 1.00 0.00 C ATOM 60 NE ARG A 5 6.475 -4.276 11.175 1.00 0.00 N ATOM 61 CZ ARG A 5 6.231 -5.428 10.602 1.00 0.00 C ATOM 62 NH1 ARG A 5 5.113 -5.619 9.960 1.00 0.00 N ATOM 63 NH2 ARG A 5 7.110 -6.387 10.668 1.00 0.00 N ATOM 0 H ARG A 5 1.806 -1.976 6.925 1.00 0.00 H new ATOM 0 HA ARG A 5 3.945 -1.474 7.567 1.00 0.00 H new ATOM 0 HB2 ARG A 5 3.232 -2.116 9.819 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.455 -3.816 9.460 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.927 -3.326 9.007 1.00 0.00 H new ATOM 0 HG3 ARG A 5 5.653 -1.685 9.559 1.00 0.00 H new ATOM 0 HD2 ARG A 5 5.787 -2.345 11.746 1.00 0.00 H new ATOM 0 HD3 ARG A 5 4.513 -3.524 11.511 1.00 0.00 H new ATOM 0 HE ARG A 5 7.359 -4.129 11.663 1.00 0.00 H new ATOM 0 HH11 ARG A 5 4.424 -4.869 9.902 1.00 0.00 H new ATOM 0 HH12 ARG A 5 4.927 -6.518 9.515 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.988 -6.241 11.166 1.00 0.00 H new ATOM 0 HH22 ARG A 5 6.920 -7.284 10.222 1.00 0.00 H new ATOM 77 N ALA A 6 5.057 -2.962 5.802 1.00 0.00 N ATOM 78 CA ALA A 6 5.986 -3.784 4.980 1.00 0.00 C ATOM 79 C ALA A 6 6.264 -3.089 3.648 1.00 0.00 C ATOM 80 O ALA A 6 5.374 -2.604 2.979 1.00 0.00 O ATOM 81 CB ALA A 6 5.365 -5.158 4.724 1.00 0.00 C ATOM 0 H ALA A 6 4.798 -2.061 5.399 1.00 0.00 H new ATOM 0 HA ALA A 6 6.926 -3.905 5.519 1.00 0.00 H new ATOM 0 HB1 ALA A 6 6.047 -5.759 4.122 1.00 0.00 H new ATOM 0 HB2 ALA A 6 5.184 -5.658 5.675 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.421 -5.037 4.192 1.00 0.00 H new ATOM 87 N TRP A 7 7.511 -3.042 3.276 1.00 0.00 N ATOM 88 CA TRP A 7 7.915 -2.386 2.003 1.00 0.00 C ATOM 89 C TRP A 7 7.091 -2.909 0.822 1.00 0.00 C ATOM 90 O TRP A 7 6.974 -4.099 0.607 1.00 0.00 O ATOM 91 CB TRP A 7 9.405 -2.667 1.773 1.00 0.00 C ATOM 92 CG TRP A 7 9.783 -2.375 0.358 1.00 0.00 C ATOM 93 CD1 TRP A 7 9.769 -1.152 -0.220 1.00 0.00 C ATOM 94 CD2 TRP A 7 10.241 -3.306 -0.664 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.182 -1.276 -1.535 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.486 -2.583 -1.855 1.00 0.00 C ATOM 97 CE3 TRP A 7 10.465 -4.694 -0.671 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.937 -3.216 -3.013 1.00 0.00 C ATOM 99 CZ3 TRP A 7 10.918 -5.336 -1.835 1.00 0.00 C ATOM 100 CH2 TRP A 7 11.155 -4.599 -3.004 1.00 0.00 C ATOM 0 H TRP A 7 8.283 -3.439 3.812 1.00 0.00 H new ATOM 0 HA TRP A 7 7.735 -1.313 2.076 1.00 0.00 H new ATOM 0 HB2 TRP A 7 10.004 -2.056 2.448 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.624 -3.709 2.006 1.00 0.00 H new ATOM 0 HD1 TRP A 7 9.483 -0.230 0.265 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.253 -0.496 -2.188 1.00 0.00 H new ATOM 0 HE3 TRP A 7 10.287 -5.270 0.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 11.117 -2.643 -3.911 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 11.085 -6.403 -1.830 1.00 0.00 H new ATOM 0 HH2 TRP A 7 11.505 -5.097 -3.896 1.00 0.00 H new ATOM 111 N CYS A 8 6.545 -2.009 0.043 1.00 0.00 N ATOM 112 CA CYS A 8 5.746 -2.413 -1.158 1.00 0.00 C ATOM 113 C CYS A 8 6.476 -1.891 -2.397 1.00 0.00 C ATOM 114 O CYS A 8 7.133 -0.879 -2.346 1.00 0.00 O ATOM 115 CB CYS A 8 4.352 -1.782 -1.094 1.00 0.00 C ATOM 116 SG CYS A 8 4.489 0.070 -1.282 1.00 0.00 S ATOM 0 H CYS A 8 6.619 -1.002 0.188 1.00 0.00 H new ATOM 0 HA CYS A 8 5.640 -3.497 -1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.721 -2.191 -1.883 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.875 -2.026 -0.145 1.00 0.00 H new ATOM 121 N LYS A 9 6.388 -2.563 -3.506 1.00 0.00 N ATOM 122 CA LYS A 9 7.102 -2.061 -4.714 1.00 0.00 C ATOM 123 C LYS A 9 6.152 -1.168 -5.525 1.00 0.00 C ATOM 124 O LYS A 9 6.504 -0.081 -5.938 1.00 0.00 O ATOM 125 CB LYS A 9 7.569 -3.260 -5.547 1.00 0.00 C ATOM 126 CG LYS A 9 8.815 -2.887 -6.368 1.00 0.00 C ATOM 127 CD LYS A 9 9.693 -4.130 -6.564 1.00 0.00 C ATOM 128 CE LYS A 9 11.010 -3.734 -7.246 1.00 0.00 C ATOM 129 NZ LYS A 9 12.157 -4.198 -6.415 1.00 0.00 N ATOM 0 H LYS A 9 5.861 -3.427 -3.632 1.00 0.00 H new ATOM 0 HA LYS A 9 7.973 -1.471 -4.427 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.795 -4.101 -4.891 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.769 -3.582 -6.214 1.00 0.00 H new ATOM 0 HG2 LYS A 9 8.518 -2.483 -7.336 1.00 0.00 H new ATOM 0 HG3 LYS A 9 9.380 -2.107 -5.857 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.898 -4.597 -5.601 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.166 -4.867 -7.170 1.00 0.00 H new ATOM 0 HE2 LYS A 9 11.065 -4.177 -8.241 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.054 -2.653 -7.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.024 -3.710 -6.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 11.970 -3.984 -5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.278 -5.224 -6.533 1.00 0.00 H new ATOM 143 N GLU A 10 4.941 -1.617 -5.729 1.00 0.00 N ATOM 144 CA GLU A 10 3.931 -0.815 -6.486 1.00 0.00 C ATOM 145 C GLU A 10 2.542 -1.253 -6.011 1.00 0.00 C ATOM 146 O GLU A 10 2.423 -2.089 -5.141 1.00 0.00 O ATOM 147 CB GLU A 10 4.049 -1.067 -8.001 1.00 0.00 C ATOM 148 CG GLU A 10 5.458 -1.544 -8.366 1.00 0.00 C ATOM 149 CD GLU A 10 5.558 -1.702 -9.888 1.00 0.00 C ATOM 150 OE1 GLU A 10 5.208 -0.764 -10.584 1.00 0.00 O ATOM 151 OE2 GLU A 10 5.991 -2.755 -10.331 1.00 0.00 O ATOM 0 H GLU A 10 4.603 -2.521 -5.398 1.00 0.00 H new ATOM 0 HA GLU A 10 4.098 0.247 -6.306 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.317 -1.814 -8.308 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.818 -0.151 -8.545 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.200 -0.828 -8.013 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.672 -2.493 -7.875 1.00 0.00 H new ATOM 158 N LYS A 11 1.490 -0.714 -6.562 1.00 0.00 N ATOM 159 CA LYS A 11 0.138 -1.137 -6.101 1.00 0.00 C ATOM 160 C LYS A 11 -0.045 -2.641 -6.342 1.00 0.00 C ATOM 161 O LYS A 11 -0.566 -3.345 -5.501 1.00 0.00 O ATOM 162 CB LYS A 11 -0.952 -0.336 -6.841 1.00 0.00 C ATOM 163 CG LYS A 11 -2.262 -1.149 -6.921 1.00 0.00 C ATOM 164 CD LYS A 11 -3.477 -0.225 -6.795 1.00 0.00 C ATOM 165 CE LYS A 11 -4.746 -0.988 -7.196 1.00 0.00 C ATOM 166 NZ LYS A 11 -5.896 -0.502 -6.386 1.00 0.00 N ATOM 0 H LYS A 11 1.506 -0.010 -7.300 1.00 0.00 H new ATOM 0 HA LYS A 11 0.046 -0.937 -5.033 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.133 0.606 -6.324 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.610 -0.087 -7.846 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.305 -1.688 -7.867 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.282 -1.896 -6.127 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -3.567 0.137 -5.771 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.349 0.650 -7.433 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.949 -0.845 -8.257 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.604 -2.057 -7.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.737 -1.076 -6.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.667 -0.582 -5.375 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.089 0.493 -6.619 1.00 0.00 H new ATOM 180 N LYS A 12 0.354 -3.142 -7.476 1.00 0.00 N ATOM 181 CA LYS A 12 0.177 -4.580 -7.748 1.00 0.00 C ATOM 182 C LYS A 12 1.140 -5.419 -6.900 1.00 0.00 C ATOM 183 O LYS A 12 1.032 -6.628 -6.845 1.00 0.00 O ATOM 184 CB LYS A 12 0.421 -4.820 -9.219 1.00 0.00 C ATOM 185 CG LYS A 12 -0.437 -3.852 -10.051 1.00 0.00 C ATOM 186 CD LYS A 12 -0.789 -4.477 -11.407 1.00 0.00 C ATOM 187 CE LYS A 12 0.435 -4.461 -12.322 1.00 0.00 C ATOM 188 NZ LYS A 12 0.065 -5.036 -13.646 1.00 0.00 N ATOM 0 H LYS A 12 0.796 -2.609 -8.225 1.00 0.00 H new ATOM 0 HA LYS A 12 -0.837 -4.880 -7.485 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.476 -4.677 -9.451 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.176 -5.851 -9.475 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.350 -3.608 -9.508 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.103 -2.917 -10.204 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.135 -5.501 -11.266 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.607 -3.925 -11.870 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.799 -3.441 -12.444 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.245 -5.037 -11.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.895 -5.027 -14.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.263 -6.015 -13.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.695 -4.468 -14.071 1.00 0.00 H new ATOM 202 N ASP A 13 2.079 -4.798 -6.237 1.00 0.00 N ATOM 203 CA ASP A 13 3.039 -5.571 -5.398 1.00 0.00 C ATOM 204 C ASP A 13 2.614 -5.515 -3.923 1.00 0.00 C ATOM 205 O ASP A 13 3.330 -5.965 -3.055 1.00 0.00 O ATOM 206 CB ASP A 13 4.444 -4.985 -5.566 1.00 0.00 C ATOM 207 CG ASP A 13 5.305 -5.920 -6.426 1.00 0.00 C ATOM 208 OD1 ASP A 13 5.211 -7.122 -6.241 1.00 0.00 O ATOM 209 OD2 ASP A 13 6.047 -5.416 -7.252 1.00 0.00 O ATOM 0 H ASP A 13 2.222 -3.788 -6.241 1.00 0.00 H new ATOM 0 HA ASP A 13 3.043 -6.613 -5.718 1.00 0.00 H new ATOM 0 HB2 ASP A 13 4.383 -4.002 -6.033 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.908 -4.846 -4.589 1.00 0.00 H new ATOM 214 N CYS A 14 1.450 -4.992 -3.634 1.00 0.00 N ATOM 215 CA CYS A 14 0.981 -4.950 -2.213 1.00 0.00 C ATOM 216 C CYS A 14 -0.021 -6.088 -2.017 1.00 0.00 C ATOM 217 O CYS A 14 -0.882 -6.310 -2.845 1.00 0.00 O ATOM 218 CB CYS A 14 0.299 -3.614 -1.921 1.00 0.00 C ATOM 219 SG CYS A 14 0.073 -3.413 -0.141 1.00 0.00 S ATOM 0 H CYS A 14 0.805 -4.593 -4.316 1.00 0.00 H new ATOM 0 HA CYS A 14 1.828 -5.059 -1.536 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.901 -2.795 -2.314 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.666 -3.571 -2.426 1.00 0.00 H new ATOM 224 N CYS A 15 0.084 -6.823 -0.946 1.00 0.00 N ATOM 225 CA CYS A 15 -0.861 -7.951 -0.735 1.00 0.00 C ATOM 226 C CYS A 15 -2.295 -7.440 -0.760 1.00 0.00 C ATOM 227 O CYS A 15 -2.597 -6.345 -0.323 1.00 0.00 O ATOM 228 CB CYS A 15 -0.553 -8.638 0.599 1.00 0.00 C ATOM 229 SG CYS A 15 -0.089 -10.366 0.291 1.00 0.00 S ATOM 0 H CYS A 15 0.780 -6.692 -0.212 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.743 -8.679 -1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.257 -8.118 1.111 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.424 -8.594 1.253 1.00 0.00 H new ATOM 234 N CYS A 16 -3.179 -8.237 -1.275 1.00 0.00 N ATOM 235 CA CYS A 16 -4.590 -7.834 -1.349 1.00 0.00 C ATOM 236 C CYS A 16 -5.039 -7.301 0.080 1.00 0.00 C ATOM 237 O CYS A 16 -4.701 -7.836 1.043 1.00 0.00 O ATOM 238 CB CYS A 16 -5.400 -9.057 -1.737 1.00 0.00 C ATOM 239 SG CYS A 16 -5.029 -9.505 -3.451 1.00 0.00 S ATOM 0 H CYS A 16 -2.975 -9.163 -1.652 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.743 -7.044 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.164 -9.889 -1.073 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -6.465 -8.852 -1.625 1.00 0.00 H new ATOM 244 N GLY A 17 -5.782 -6.231 0.030 1.00 0.00 N ATOM 245 CA GLY A 17 -6.243 -5.634 1.286 1.00 0.00 C ATOM 246 C GLY A 17 -5.237 -4.569 1.719 1.00 0.00 C ATOM 247 O GLY A 17 -5.376 -3.959 2.759 1.00 0.00 O ATOM 0 H GLY A 17 -6.081 -5.757 -0.823 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.230 -5.190 1.154 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.338 -6.400 2.056 1.00 0.00 H new ATOM 251 N TYR A 18 -4.216 -4.347 0.925 1.00 0.00 N ATOM 252 CA TYR A 18 -3.194 -3.318 1.285 1.00 0.00 C ATOM 253 C TYR A 18 -2.815 -2.484 0.057 1.00 0.00 C ATOM 254 O TYR A 18 -2.829 -2.960 -1.060 1.00 0.00 O ATOM 255 CB TYR A 18 -1.943 -4.001 1.817 1.00 0.00 C ATOM 256 CG TYR A 18 -2.257 -4.716 3.091 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.402 -3.988 4.270 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.404 -6.101 3.090 1.00 0.00 C ATOM 259 CE1 TYR A 18 -2.697 -4.649 5.464 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.700 -6.770 4.282 1.00 0.00 C ATOM 261 CZ TYR A 18 -2.847 -6.043 5.472 1.00 0.00 C ATOM 262 OH TYR A 18 -3.138 -6.698 6.650 1.00 0.00 O ATOM 0 H TYR A 18 -4.048 -4.834 0.045 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.619 -2.665 2.048 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.561 -4.706 1.079 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -1.160 -3.263 1.988 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.286 -2.914 4.260 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -2.290 -6.657 2.171 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -2.809 -4.088 6.380 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.815 -7.844 4.286 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.210 -7.660 6.480 1.00 0.00 H new ATOM 272 N ASN A 19 -2.461 -1.242 0.266 1.00 0.00 N ATOM 273 CA ASN A 19 -2.060 -0.361 -0.875 1.00 0.00 C ATOM 274 C ASN A 19 -0.548 -0.107 -0.820 1.00 0.00 C ATOM 275 O ASN A 19 0.077 -0.305 0.196 1.00 0.00 O ATOM 276 CB ASN A 19 -2.779 0.976 -0.746 1.00 0.00 C ATOM 277 CG ASN A 19 -2.070 1.814 0.320 1.00 0.00 C ATOM 278 OD1 ASN A 19 -1.337 2.828 -0.042 1.00 0.00 O flip ATOM 279 ND2 ASN A 19 -2.177 1.531 1.495 1.00 0.00 N flip ATOM 0 H ASN A 19 -2.432 -0.797 1.183 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.322 -0.845 -1.816 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -2.777 1.500 -1.702 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -3.822 0.819 -0.471 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -2.751 0.737 1.778 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.693 2.087 2.200 1.00 0.00 H new ATOM 286 N CYS A 20 0.036 0.350 -1.897 1.00 0.00 N ATOM 287 CA CYS A 20 1.506 0.639 -1.901 1.00 0.00 C ATOM 288 C CYS A 20 1.744 2.156 -1.874 1.00 0.00 C ATOM 289 O CYS A 20 1.127 2.900 -2.612 1.00 0.00 O ATOM 290 CB CYS A 20 2.126 0.048 -3.168 1.00 0.00 C ATOM 291 SG CYS A 20 3.915 0.328 -3.186 1.00 0.00 S ATOM 0 H CYS A 20 -0.442 0.537 -2.779 1.00 0.00 H new ATOM 0 HA CYS A 20 1.965 0.193 -1.019 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.918 -1.021 -3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.672 0.502 -4.049 1.00 0.00 H new ATOM 296 N VAL A 21 2.643 2.621 -1.038 1.00 0.00 N ATOM 297 CA VAL A 21 2.931 4.093 -0.970 1.00 0.00 C ATOM 298 C VAL A 21 4.445 4.319 -0.838 1.00 0.00 C ATOM 299 O VAL A 21 5.132 3.578 -0.169 1.00 0.00 O ATOM 300 CB VAL A 21 2.183 4.714 0.224 1.00 0.00 C ATOM 301 CG1 VAL A 21 2.786 4.240 1.563 1.00 0.00 C ATOM 302 CG2 VAL A 21 2.278 6.244 0.134 1.00 0.00 C ATOM 0 H VAL A 21 3.191 2.045 -0.399 1.00 0.00 H new ATOM 0 HA VAL A 21 2.586 4.575 -1.885 1.00 0.00 H new ATOM 0 HB VAL A 21 1.141 4.397 0.187 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.239 4.694 2.389 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.712 3.155 1.631 1.00 0.00 H new ATOM 0 HG13 VAL A 21 3.834 4.536 1.615 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.750 6.691 0.976 1.00 0.00 H new ATOM 0 HG22 VAL A 21 3.325 6.546 0.160 1.00 0.00 H new ATOM 0 HG23 VAL A 21 1.826 6.582 -0.798 1.00 0.00 H new ATOM 312 N TYR A 22 4.973 5.327 -1.489 1.00 0.00 N ATOM 313 CA TYR A 22 6.448 5.577 -1.413 1.00 0.00 C ATOM 314 C TYR A 22 6.790 6.396 -0.164 1.00 0.00 C ATOM 315 O TYR A 22 6.229 7.447 0.080 1.00 0.00 O ATOM 316 CB TYR A 22 6.896 6.329 -2.674 1.00 0.00 C ATOM 317 CG TYR A 22 8.413 6.368 -2.769 1.00 0.00 C ATOM 318 CD1 TYR A 22 9.173 5.203 -2.583 1.00 0.00 C ATOM 319 CD2 TYR A 22 9.062 7.578 -3.056 1.00 0.00 C ATOM 320 CE1 TYR A 22 10.570 5.249 -2.681 1.00 0.00 C ATOM 321 CE2 TYR A 22 10.459 7.621 -3.158 1.00 0.00 C ATOM 322 CZ TYR A 22 11.212 6.455 -2.970 1.00 0.00 C ATOM 323 OH TYR A 22 12.589 6.494 -3.074 1.00 0.00 O ATOM 0 H TYR A 22 4.450 5.985 -2.067 1.00 0.00 H new ATOM 0 HA TYR A 22 6.971 4.623 -1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 22 6.484 5.843 -3.558 1.00 0.00 H new ATOM 0 HB3 TYR A 22 6.502 7.345 -2.656 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.679 4.268 -2.364 1.00 0.00 H new ATOM 0 HD2 TYR A 22 8.484 8.479 -3.199 1.00 0.00 H new ATOM 0 HE1 TYR A 22 11.151 4.351 -2.533 1.00 0.00 H new ATOM 0 HE2 TYR A 22 10.955 8.554 -3.382 1.00 0.00 H new ATOM 0 HH TYR A 22 12.981 5.822 -2.478 1.00 0.00 H new ATOM 333 N ALA A 23 7.713 5.914 0.630 1.00 0.00 N ATOM 334 CA ALA A 23 8.107 6.649 1.869 1.00 0.00 C ATOM 335 C ALA A 23 9.343 7.508 1.581 1.00 0.00 C ATOM 336 O ALA A 23 10.464 7.043 1.640 1.00 0.00 O ATOM 337 CB ALA A 23 8.425 5.636 2.973 1.00 0.00 C ATOM 0 H ALA A 23 8.212 5.039 0.472 1.00 0.00 H new ATOM 0 HA ALA A 23 7.290 7.294 2.192 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.714 6.166 3.881 1.00 0.00 H new ATOM 0 HB2 ALA A 23 7.543 5.027 3.173 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.245 4.993 2.652 1.00 0.00 H new ATOM 343 N TRP A 24 9.141 8.754 1.261 1.00 0.00 N ATOM 344 CA TRP A 24 10.292 9.651 0.953 1.00 0.00 C ATOM 345 C TRP A 24 11.321 9.629 2.095 1.00 0.00 C ATOM 346 O TRP A 24 12.512 9.640 1.855 1.00 0.00 O ATOM 347 CB TRP A 24 9.776 11.085 0.749 1.00 0.00 C ATOM 348 CG TRP A 24 8.357 11.172 1.214 1.00 0.00 C ATOM 349 CD1 TRP A 24 7.966 11.137 2.508 1.00 0.00 C ATOM 350 CD2 TRP A 24 7.143 11.304 0.420 1.00 0.00 C ATOM 351 NE1 TRP A 24 6.587 11.236 2.560 1.00 0.00 N ATOM 352 CE2 TRP A 24 6.034 11.344 1.299 1.00 0.00 C ATOM 353 CE3 TRP A 24 6.894 11.397 -0.961 1.00 0.00 C ATOM 354 CZ2 TRP A 24 4.727 11.465 0.825 1.00 0.00 C ATOM 355 CZ3 TRP A 24 5.580 11.519 -1.443 1.00 0.00 C ATOM 356 CH2 TRP A 24 4.499 11.555 -0.551 1.00 0.00 C ATOM 0 H TRP A 24 8.223 9.194 1.199 1.00 0.00 H new ATOM 0 HA TRP A 24 10.779 9.298 0.044 1.00 0.00 H new ATOM 0 HB2 TRP A 24 10.396 11.789 1.304 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.843 11.361 -0.303 1.00 0.00 H new ATOM 0 HD1 TRP A 24 8.622 11.047 3.361 1.00 0.00 H new ATOM 0 HE1 TRP A 24 6.045 11.230 3.424 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.720 11.374 -1.657 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 3.898 11.489 1.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 5.402 11.585 -2.506 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.491 11.652 -0.927 1.00 0.00 H new ATOM 367 N TYR A 25 10.890 9.622 3.332 1.00 0.00 N ATOM 368 CA TYR A 25 11.884 9.627 4.449 1.00 0.00 C ATOM 369 C TYR A 25 12.737 8.356 4.413 1.00 0.00 C ATOM 370 O TYR A 25 13.946 8.419 4.517 1.00 0.00 O ATOM 371 CB TYR A 25 11.179 9.770 5.805 1.00 0.00 C ATOM 372 CG TYR A 25 10.337 8.557 6.130 1.00 0.00 C ATOM 373 CD1 TYR A 25 9.008 8.487 5.692 1.00 0.00 C ATOM 374 CD2 TYR A 25 10.873 7.515 6.901 1.00 0.00 C ATOM 375 CE1 TYR A 25 8.220 7.376 6.019 1.00 0.00 C ATOM 376 CE2 TYR A 25 10.083 6.409 7.233 1.00 0.00 C ATOM 377 CZ TYR A 25 8.759 6.338 6.790 1.00 0.00 C ATOM 378 OH TYR A 25 7.980 5.248 7.118 1.00 0.00 O ATOM 0 H TYR A 25 9.910 9.613 3.614 1.00 0.00 H new ATOM 0 HA TYR A 25 12.542 10.486 4.318 1.00 0.00 H new ATOM 0 HB2 TYR A 25 11.923 9.917 6.588 1.00 0.00 H new ATOM 0 HB3 TYR A 25 10.548 10.659 5.795 1.00 0.00 H new ATOM 0 HD1 TYR A 25 8.591 9.290 5.102 1.00 0.00 H new ATOM 0 HD2 TYR A 25 11.897 7.567 7.239 1.00 0.00 H new ATOM 0 HE1 TYR A 25 7.197 7.320 5.677 1.00 0.00 H new ATOM 0 HE2 TYR A 25 10.496 5.610 7.831 1.00 0.00 H new ATOM 0 HH TYR A 25 8.506 4.620 7.655 1.00 0.00 H new ATOM 388 N ASN A 26 12.138 7.208 4.251 1.00 0.00 N ATOM 389 CA ASN A 26 12.952 5.955 4.193 1.00 0.00 C ATOM 390 C ASN A 26 13.282 5.635 2.732 1.00 0.00 C ATOM 391 O ASN A 26 13.921 4.646 2.438 1.00 0.00 O ATOM 392 CB ASN A 26 12.165 4.788 4.810 1.00 0.00 C ATOM 393 CG ASN A 26 12.555 4.610 6.283 1.00 0.00 C ATOM 394 OD1 ASN A 26 13.542 5.154 6.736 1.00 0.00 O ATOM 395 ND2 ASN A 26 11.819 3.854 7.051 1.00 0.00 N ATOM 0 H ASN A 26 11.130 7.081 4.157 1.00 0.00 H new ATOM 0 HA ASN A 26 13.874 6.098 4.756 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.095 4.978 4.729 1.00 0.00 H new ATOM 0 HB3 ASN A 26 12.368 3.870 4.258 1.00 0.00 H new ATOM 0 HD21 ASN A 26 12.073 3.721 8.030 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.990 3.396 6.672 1.00 0.00 H new ATOM 402 N GLN A 27 12.862 6.462 1.816 1.00 0.00 N ATOM 403 CA GLN A 27 13.159 6.201 0.380 1.00 0.00 C ATOM 404 C GLN A 27 12.642 4.814 -0.070 1.00 0.00 C ATOM 405 O GLN A 27 12.883 4.335 -1.096 1.00 0.00 O ATOM 406 CB GLN A 27 14.670 6.282 0.142 1.00 0.00 C ATOM 407 CG GLN A 27 15.158 7.700 0.456 1.00 0.00 C ATOM 408 CD GLN A 27 14.556 8.684 -0.549 1.00 0.00 C ATOM 409 OE1 GLN A 27 14.656 8.488 -1.744 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.930 9.743 -0.113 1.00 0.00 N ATOM 0 H GLN A 27 12.325 7.309 2.000 1.00 0.00 H new ATOM 0 HA GLN A 27 12.644 6.961 -0.209 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.188 5.559 0.772 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.901 6.026 -0.892 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.870 7.978 1.470 1.00 0.00 H new ATOM 0 HG3 GLN A 27 16.246 7.739 0.411 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.845 9.909 0.890 1.00 0.00 H new ATOM 0 HE22 GLN A 27 13.525 10.405 -0.775 1.00 0.00 H new ATOM 419 N GLN A 28 11.914 4.176 0.872 1.00 0.00 N ATOM 420 CA GLN A 28 11.350 2.830 0.553 1.00 0.00 C ATOM 421 C GLN A 28 9.828 2.931 0.623 1.00 0.00 C ATOM 422 O GLN A 28 9.288 3.783 1.295 1.00 0.00 O ATOM 423 CB GLN A 28 11.827 1.786 1.566 1.00 0.00 C ATOM 424 CG GLN A 28 13.349 1.656 1.515 1.00 0.00 C ATOM 425 CD GLN A 28 13.776 0.415 2.301 1.00 0.00 C ATOM 426 OE1 GLN A 28 14.412 -0.469 1.764 1.00 0.00 O ATOM 427 NE2 GLN A 28 13.428 0.299 3.554 1.00 0.00 N ATOM 0 H GLN A 28 11.707 4.535 1.804 1.00 0.00 H new ATOM 0 HA GLN A 28 11.681 2.523 -0.439 1.00 0.00 H new ATOM 0 HB2 GLN A 28 11.513 2.073 2.570 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.365 0.822 1.351 1.00 0.00 H new ATOM 0 HG2 GLN A 28 13.685 1.579 0.481 1.00 0.00 H new ATOM 0 HG3 GLN A 28 13.816 2.546 1.936 1.00 0.00 H new ATOM 0 HE21 GLN A 28 12.894 1.041 4.006 1.00 0.00 H new ATOM 0 HE22 GLN A 28 13.690 -0.534 4.081 1.00 0.00 H new ATOM 436 N SER A 29 9.128 2.083 -0.070 1.00 0.00 N ATOM 437 CA SER A 29 7.640 2.153 -0.039 1.00 0.00 C ATOM 438 C SER A 29 7.094 1.260 1.072 1.00 0.00 C ATOM 439 O SER A 29 7.755 0.358 1.526 1.00 0.00 O ATOM 440 CB SER A 29 7.093 1.677 -1.373 1.00 0.00 C ATOM 441 OG SER A 29 7.819 2.282 -2.433 1.00 0.00 O ATOM 0 H SER A 29 9.518 1.345 -0.656 1.00 0.00 H new ATOM 0 HA SER A 29 7.334 3.182 0.148 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.168 0.592 -1.441 1.00 0.00 H new ATOM 0 HB3 SER A 29 6.036 1.929 -1.454 1.00 0.00 H new ATOM 0 HG SER A 29 7.464 1.971 -3.292 1.00 0.00 H new ATOM 447 N SER A 30 5.884 1.499 1.511 1.00 0.00 N ATOM 448 CA SER A 30 5.302 0.660 2.586 1.00 0.00 C ATOM 449 C SER A 30 3.807 0.439 2.342 1.00 0.00 C ATOM 450 O SER A 30 3.071 1.353 2.033 1.00 0.00 O ATOM 451 CB SER A 30 5.500 1.347 3.937 1.00 0.00 C ATOM 452 OG SER A 30 5.017 0.499 4.971 1.00 0.00 O ATOM 0 H SER A 30 5.277 2.243 1.166 1.00 0.00 H new ATOM 0 HA SER A 30 5.806 -0.306 2.587 1.00 0.00 H new ATOM 0 HB2 SER A 30 6.556 1.567 4.095 1.00 0.00 H new ATOM 0 HB3 SER A 30 4.970 2.299 3.955 1.00 0.00 H new ATOM 0 HG SER A 30 5.144 0.936 5.839 1.00 0.00 H new ATOM 458 N CYS A 31 3.355 -0.777 2.494 1.00 0.00 N ATOM 459 CA CYS A 31 1.909 -1.076 2.289 1.00 0.00 C ATOM 460 C CYS A 31 1.083 -0.425 3.414 1.00 0.00 C ATOM 461 O CYS A 31 1.548 -0.294 4.528 1.00 0.00 O ATOM 462 CB CYS A 31 1.703 -2.595 2.300 1.00 0.00 C ATOM 463 SG CYS A 31 1.937 -3.262 0.627 1.00 0.00 S ATOM 0 H CYS A 31 3.929 -1.580 2.753 1.00 0.00 H new ATOM 0 HA CYS A 31 1.581 -0.673 1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.407 -3.061 2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.702 -2.832 2.659 1.00 0.00 H new ATOM 468 N GLU A 32 -0.139 -0.020 3.141 1.00 0.00 N ATOM 469 CA GLU A 32 -0.972 0.607 4.221 1.00 0.00 C ATOM 470 C GLU A 32 -2.432 0.179 4.126 1.00 0.00 C ATOM 471 O GLU A 32 -2.990 0.027 3.056 1.00 0.00 O ATOM 472 CB GLU A 32 -0.911 2.128 4.137 1.00 0.00 C ATOM 473 CG GLU A 32 0.323 2.619 4.876 1.00 0.00 C ATOM 474 CD GLU A 32 0.333 2.070 6.308 1.00 0.00 C ATOM 475 OE1 GLU A 32 -0.686 2.177 6.972 1.00 0.00 O ATOM 476 OE2 GLU A 32 1.357 1.544 6.710 1.00 0.00 O ATOM 0 H GLU A 32 -0.590 -0.095 2.229 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.560 0.267 5.171 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.876 2.446 3.095 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.809 2.565 4.574 1.00 0.00 H new ATOM 0 HG2 GLU A 32 1.223 2.300 4.350 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.335 3.709 4.896 1.00 0.00 H new ATOM 483 N ARG A 33 -3.052 0.050 5.261 1.00 0.00 N ATOM 484 CA ARG A 33 -4.483 -0.385 5.298 1.00 0.00 C ATOM 485 C ARG A 33 -5.344 0.766 4.732 1.00 0.00 C ATOM 486 O ARG A 33 -5.762 1.658 5.435 1.00 0.00 O ATOM 487 CB ARG A 33 -4.848 -0.758 6.762 1.00 0.00 C ATOM 488 CG ARG A 33 -5.951 0.136 7.355 1.00 0.00 C ATOM 489 CD ARG A 33 -5.346 1.464 7.839 1.00 0.00 C ATOM 490 NE ARG A 33 -4.783 1.293 9.207 1.00 0.00 N ATOM 491 CZ ARG A 33 -5.569 1.341 10.246 1.00 0.00 C ATOM 492 NH1 ARG A 33 -6.854 1.517 10.089 1.00 0.00 N ATOM 493 NH2 ARG A 33 -5.071 1.213 11.446 1.00 0.00 N ATOM 0 H ARG A 33 -2.632 0.227 6.173 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.665 -1.269 4.686 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.174 -1.798 6.795 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.955 -0.684 7.383 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.718 0.328 6.605 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.438 -0.375 8.185 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -4.565 1.790 7.152 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.110 2.242 7.845 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.782 1.138 9.331 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.244 1.617 9.152 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.467 1.554 10.903 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.068 1.076 11.570 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -5.685 1.250 12.260 1.00 0.00 H new ATOM 507 N LYS A 34 -5.618 0.750 3.457 1.00 0.00 N ATOM 508 CA LYS A 34 -6.462 1.812 2.865 1.00 0.00 C ATOM 509 C LYS A 34 -7.796 1.197 2.445 1.00 0.00 C ATOM 510 O LYS A 34 -8.661 1.861 1.912 1.00 0.00 O ATOM 511 CB LYS A 34 -5.778 2.458 1.652 1.00 0.00 C ATOM 512 CG LYS A 34 -4.639 3.386 2.110 1.00 0.00 C ATOM 513 CD LYS A 34 -4.156 4.208 0.908 1.00 0.00 C ATOM 514 CE LYS A 34 -3.191 5.303 1.374 1.00 0.00 C ATOM 515 NZ LYS A 34 -1.982 4.689 1.987 1.00 0.00 N ATOM 0 H LYS A 34 -5.290 0.041 2.801 1.00 0.00 H new ATOM 0 HA LYS A 34 -6.621 2.593 3.608 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -5.383 1.684 0.994 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -6.508 3.025 1.074 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.987 4.047 2.904 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.817 2.800 2.521 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -3.660 3.557 0.188 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -5.008 4.656 0.398 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -2.903 5.929 0.529 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.686 5.952 2.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -1.296 5.434 2.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.252 4.180 2.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -1.552 4.023 1.314 1.00 0.00 H new ATOM 529 N TRP A 35 -7.958 -0.082 2.680 1.00 0.00 N ATOM 530 CA TRP A 35 -9.222 -0.779 2.299 1.00 0.00 C ATOM 531 C TRP A 35 -9.874 -1.357 3.565 1.00 0.00 C ATOM 532 O TRP A 35 -9.345 -1.218 4.646 1.00 0.00 O ATOM 533 CB TRP A 35 -8.881 -1.904 1.314 1.00 0.00 C ATOM 534 CG TRP A 35 -7.643 -1.532 0.565 1.00 0.00 C ATOM 535 CD1 TRP A 35 -6.385 -1.697 1.029 1.00 0.00 C ATOM 536 CD2 TRP A 35 -7.516 -0.922 -0.754 1.00 0.00 C ATOM 537 NE1 TRP A 35 -5.492 -1.239 0.079 1.00 0.00 N ATOM 538 CE2 TRP A 35 -6.140 -0.750 -1.038 1.00 0.00 C ATOM 539 CE3 TRP A 35 -8.449 -0.509 -1.723 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -5.704 -0.190 -2.238 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -8.013 0.057 -2.935 1.00 0.00 C ATOM 542 CH2 TRP A 35 -6.644 0.216 -3.190 1.00 0.00 C ATOM 0 H TRP A 35 -7.259 -0.678 3.125 1.00 0.00 H new ATOM 0 HA TRP A 35 -9.918 -0.085 1.828 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -8.730 -2.841 1.850 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -9.708 -2.062 0.621 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -6.120 -2.119 1.987 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -4.478 -1.260 0.189 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -9.506 -0.627 -1.535 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -4.648 -0.071 -2.431 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -8.737 0.371 -3.673 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -6.315 0.652 -4.122 1.00 0.00 H new ATOM 553 N LYS A 36 -11.022 -1.981 3.422 1.00 0.00 N ATOM 554 CA LYS A 36 -11.777 -2.576 4.582 1.00 0.00 C ATOM 555 C LYS A 36 -12.949 -1.660 4.928 1.00 0.00 C ATOM 556 O LYS A 36 -13.455 -1.673 6.033 1.00 0.00 O ATOM 557 CB LYS A 36 -10.897 -2.739 5.827 1.00 0.00 C ATOM 558 CG LYS A 36 -9.984 -3.962 5.679 1.00 0.00 C ATOM 559 CD LYS A 36 -10.815 -5.259 5.786 1.00 0.00 C ATOM 560 CE LYS A 36 -10.123 -6.277 6.711 1.00 0.00 C ATOM 561 NZ LYS A 36 -10.129 -7.619 6.065 1.00 0.00 N ATOM 0 H LYS A 36 -11.483 -2.107 2.521 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.120 -3.566 4.283 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -10.294 -1.843 5.974 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -11.524 -2.850 6.712 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -9.470 -3.928 4.718 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -9.216 -3.948 6.452 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -11.809 -5.029 6.170 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -10.949 -5.693 4.795 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.099 -5.963 6.913 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -10.638 -6.321 7.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.662 -8.307 6.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -11.110 -7.918 5.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.619 -7.571 5.160 1.00 0.00 H new ATOM 575 N TYR A 37 -13.383 -0.860 3.992 1.00 0.00 N ATOM 576 CA TYR A 37 -14.519 0.063 4.265 1.00 0.00 C ATOM 577 C TYR A 37 -15.767 -0.467 3.548 1.00 0.00 C ATOM 578 O TYR A 37 -15.925 -0.273 2.362 1.00 0.00 O ATOM 579 CB TYR A 37 -14.160 1.460 3.731 1.00 0.00 C ATOM 580 CG TYR A 37 -14.599 2.517 4.718 1.00 0.00 C ATOM 581 CD1 TYR A 37 -13.798 2.804 5.830 1.00 0.00 C ATOM 582 CD2 TYR A 37 -15.798 3.210 4.521 1.00 0.00 C ATOM 583 CE1 TYR A 37 -14.197 3.785 6.746 1.00 0.00 C ATOM 584 CE2 TYR A 37 -16.198 4.191 5.437 1.00 0.00 C ATOM 585 CZ TYR A 37 -15.397 4.479 6.549 1.00 0.00 C ATOM 586 OH TYR A 37 -15.790 5.445 7.452 1.00 0.00 O ATOM 0 H TYR A 37 -12.998 -0.807 3.049 1.00 0.00 H new ATOM 0 HA TYR A 37 -14.715 0.124 5.335 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -13.085 1.530 3.564 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -14.643 1.626 2.768 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -12.872 2.269 5.981 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -16.415 2.989 3.663 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -13.579 4.006 7.604 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -17.124 4.725 5.286 1.00 0.00 H new ATOM 0 HH TYR A 37 -16.645 5.831 7.167 1.00 0.00 H new ATOM 596 N LEU A 38 -16.637 -1.139 4.275 1.00 0.00 N ATOM 597 CA LEU A 38 -17.896 -1.715 3.682 1.00 0.00 C ATOM 598 C LEU A 38 -18.063 -3.158 4.175 1.00 0.00 C ATOM 599 O LEU A 38 -18.687 -3.410 5.187 1.00 0.00 O ATOM 600 CB LEU A 38 -17.831 -1.710 2.146 1.00 0.00 C ATOM 601 CG LEU A 38 -19.092 -2.362 1.554 1.00 0.00 C ATOM 602 CD1 LEU A 38 -20.154 -1.291 1.297 1.00 0.00 C ATOM 603 CD2 LEU A 38 -18.733 -3.047 0.234 1.00 0.00 C ATOM 0 H LEU A 38 -16.525 -1.316 5.273 1.00 0.00 H new ATOM 0 HA LEU A 38 -18.743 -1.104 3.995 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -17.738 -0.686 1.783 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -16.944 -2.248 1.811 1.00 0.00 H new ATOM 0 HG LEU A 38 -19.484 -3.097 2.257 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -21.046 -1.756 0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -20.409 -0.799 2.235 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -19.765 -0.554 0.595 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -19.624 -3.511 -0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -18.342 -2.308 -0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -17.977 -3.811 0.415 1.00 0.00 H new ATOM 615 N PHE A 39 -17.506 -4.100 3.460 1.00 0.00 N ATOM 616 CA PHE A 39 -17.617 -5.538 3.857 1.00 0.00 C ATOM 617 C PHE A 39 -16.874 -6.375 2.810 1.00 0.00 C ATOM 618 O PHE A 39 -17.270 -7.475 2.479 1.00 0.00 O ATOM 619 CB PHE A 39 -19.096 -5.965 3.887 1.00 0.00 C ATOM 620 CG PHE A 39 -19.325 -7.003 4.972 1.00 0.00 C ATOM 621 CD1 PHE A 39 -18.577 -8.190 4.990 1.00 0.00 C ATOM 622 CD2 PHE A 39 -20.295 -6.776 5.958 1.00 0.00 C ATOM 623 CE1 PHE A 39 -18.801 -9.143 5.991 1.00 0.00 C ATOM 624 CE2 PHE A 39 -20.517 -7.733 6.958 1.00 0.00 C ATOM 625 CZ PHE A 39 -19.770 -8.916 6.973 1.00 0.00 C ATOM 0 H PHE A 39 -16.972 -3.933 2.607 1.00 0.00 H new ATOM 0 HA PHE A 39 -17.188 -5.685 4.848 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -19.729 -5.096 4.067 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -19.383 -6.373 2.918 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -17.829 -8.368 4.232 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -20.872 -5.863 5.947 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -18.224 -10.056 6.005 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -21.265 -7.557 7.717 1.00 0.00 H new ATOM 0 HZ PHE A 39 -19.942 -9.654 7.743 1.00 0.00 H new ATOM 635 N THR A 40 -15.806 -5.853 2.276 1.00 0.00 N ATOM 636 CA THR A 40 -15.047 -6.607 1.244 1.00 0.00 C ATOM 637 C THR A 40 -13.699 -5.923 1.006 1.00 0.00 C ATOM 638 O THR A 40 -12.878 -5.822 1.896 1.00 0.00 O ATOM 639 CB THR A 40 -15.857 -6.640 -0.059 1.00 0.00 C ATOM 640 OG1 THR A 40 -17.219 -6.918 0.237 1.00 0.00 O ATOM 641 CG2 THR A 40 -15.304 -7.726 -0.982 1.00 0.00 C ATOM 0 H THR A 40 -15.426 -4.936 2.511 1.00 0.00 H new ATOM 0 HA THR A 40 -14.875 -7.628 1.584 1.00 0.00 H new ATOM 0 HB THR A 40 -15.782 -5.672 -0.555 1.00 0.00 H new ATOM 0 HG1 THR A 40 -17.269 -7.606 0.933 1.00 0.00 H new ATOM 0 HG21 THR A 40 -15.881 -7.747 -1.906 1.00 0.00 H new ATOM 0 HG22 THR A 40 -14.260 -7.512 -1.211 1.00 0.00 H new ATOM 0 HG23 THR A 40 -15.376 -8.695 -0.488 1.00 0.00 H new ATOM 649 N GLY A 41 -13.464 -5.458 -0.192 1.00 0.00 N ATOM 650 CA GLY A 41 -12.173 -4.780 -0.506 1.00 0.00 C ATOM 651 C GLY A 41 -11.416 -5.619 -1.532 1.00 0.00 C ATOM 652 O GLY A 41 -11.569 -6.823 -1.594 1.00 0.00 O ATOM 0 H GLY A 41 -14.117 -5.520 -0.973 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -12.357 -3.780 -0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -11.578 -4.663 0.400 1.00 0.00 H new ATOM 656 N GLU A 42 -10.610 -4.995 -2.348 1.00 0.00 N ATOM 657 CA GLU A 42 -9.856 -5.760 -3.381 1.00 0.00 C ATOM 658 C GLU A 42 -8.426 -5.223 -3.492 1.00 0.00 C ATOM 659 O GLU A 42 -8.144 -4.095 -3.138 1.00 0.00 O ATOM 660 CB GLU A 42 -10.574 -5.608 -4.722 1.00 0.00 C ATOM 661 CG GLU A 42 -10.435 -4.165 -5.216 1.00 0.00 C ATOM 662 CD GLU A 42 -11.569 -3.841 -6.194 1.00 0.00 C ATOM 663 OE1 GLU A 42 -12.000 -4.744 -6.893 1.00 0.00 O ATOM 664 OE2 GLU A 42 -11.990 -2.696 -6.223 1.00 0.00 O ATOM 0 H GLU A 42 -10.441 -3.989 -2.344 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.810 -6.812 -3.101 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.150 -6.296 -5.453 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -11.627 -5.867 -4.614 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -10.463 -3.477 -4.371 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.470 -4.029 -5.705 1.00 0.00 H new ATOM 671 N CYS A 43 -7.522 -6.028 -3.983 1.00 0.00 N ATOM 672 CA CYS A 43 -6.111 -5.585 -4.127 1.00 0.00 C ATOM 673 C CYS A 43 -6.044 -4.377 -5.070 1.00 0.00 C ATOM 674 O CYS A 43 -5.039 -4.234 -5.747 1.00 0.00 O ATOM 675 CB CYS A 43 -5.285 -6.744 -4.702 1.00 0.00 C ATOM 676 SG CYS A 43 -6.215 -8.294 -4.552 1.00 0.00 S ATOM 677 OXT CYS A 43 -6.996 -3.616 -5.097 1.00 0.00 O ATOM 0 H CYS A 43 -7.706 -6.982 -4.293 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.711 -5.296 -3.155 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -5.049 -6.551 -5.748 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -4.337 -6.825 -4.171 1.00 0.00 H new TER 683 CYS A 43