USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 305 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 21 SER OG : rot 143:sc= 0.0787 USER MOD Set 1.2: A 44 CYS SG : rot 79:sc= 0.857 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -50:sc= 0.522 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= -0.0313 X(o=-0.031,f=-0.12) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0318 USER MOD Single : A 16 CYS SG : rot 32:sc= 0.189 USER MOD Single : A 17 SER OG : rot -160:sc= 0.457 USER MOD Single : A 20 SER OG : rot 100:sc= -0.296 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 180:sc= 0.0522 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= -0.874 USER MOD Single : A 34 SER OG : rot 90:sc= 1.24 USER MOD Single : A 35 CYS SG : rot -45:sc= 0.803 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 41 SER OG : rot -170:sc= -0.343 USER MOD Single : A 47 CYS SG : rot 122:sc= 0.045 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.634 4.362 -18.798 1.00 0.00 N ATOM 2 CA GLY A 1 7.523 5.112 -17.560 1.00 0.00 C ATOM 3 C GLY A 1 6.767 6.414 -17.737 1.00 0.00 C ATOM 4 O GLY A 1 5.623 6.418 -18.190 1.00 0.00 O ATOM 0 H1 GLY A 1 8.159 3.481 -18.624 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.683 4.135 -19.153 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.140 4.932 -19.505 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.018 4.501 -16.812 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.521 5.324 -17.176 1.00 0.00 H new ATOM 8 N SER A 2 7.407 7.522 -17.375 1.00 0.00 N ATOM 9 CA SER A 2 6.785 8.835 -17.491 1.00 0.00 C ATOM 10 C SER A 2 7.414 9.636 -18.627 1.00 0.00 C ATOM 11 O SER A 2 8.573 10.044 -18.546 1.00 0.00 O ATOM 12 CB SER A 2 6.919 9.604 -16.175 1.00 0.00 C ATOM 13 OG SER A 2 5.994 9.130 -15.211 1.00 0.00 O ATOM 0 H SER A 2 8.355 7.536 -16.999 1.00 0.00 H new ATOM 0 HA SER A 2 5.728 8.690 -17.714 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.934 9.501 -15.791 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.752 10.666 -16.352 1.00 0.00 H new ATOM 0 HG SER A 2 6.101 9.636 -14.379 1.00 0.00 H new ATOM 19 N SER A 3 6.642 9.857 -19.686 1.00 0.00 N ATOM 20 CA SER A 3 7.124 10.605 -20.841 1.00 0.00 C ATOM 21 C SER A 3 5.957 11.126 -21.676 1.00 0.00 C ATOM 22 O SER A 3 5.288 10.364 -22.372 1.00 0.00 O ATOM 23 CB SER A 3 8.030 9.725 -21.704 1.00 0.00 C ATOM 24 OG SER A 3 8.954 10.510 -22.437 1.00 0.00 O ATOM 0 H SER A 3 5.680 9.529 -19.768 1.00 0.00 H new ATOM 0 HA SER A 3 7.698 11.457 -20.477 1.00 0.00 H new ATOM 0 HB2 SER A 3 8.569 9.020 -21.070 1.00 0.00 H new ATOM 0 HB3 SER A 3 7.423 9.136 -22.391 1.00 0.00 H new ATOM 0 HG SER A 3 9.523 9.925 -22.979 1.00 0.00 H new ATOM 30 N GLY A 4 5.720 12.432 -21.600 1.00 0.00 N ATOM 31 CA GLY A 4 4.635 13.034 -22.352 1.00 0.00 C ATOM 32 C GLY A 4 3.670 13.797 -21.467 1.00 0.00 C ATOM 33 O GLY A 4 2.456 13.616 -21.560 1.00 0.00 O ATOM 0 H GLY A 4 6.260 13.084 -21.031 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.047 13.709 -23.101 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.093 12.255 -22.889 1.00 0.00 H new ATOM 37 N SER A 5 4.209 14.653 -20.605 1.00 0.00 N ATOM 38 CA SER A 5 3.387 15.442 -19.695 1.00 0.00 C ATOM 39 C SER A 5 2.268 14.594 -19.099 1.00 0.00 C ATOM 40 O SER A 5 1.120 15.030 -19.016 1.00 0.00 O ATOM 41 CB SER A 5 2.794 16.648 -20.426 1.00 0.00 C ATOM 42 OG SER A 5 2.109 17.503 -19.528 1.00 0.00 O ATOM 0 H SER A 5 5.212 14.818 -20.518 1.00 0.00 H new ATOM 0 HA SER A 5 4.023 15.794 -18.883 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.589 17.202 -20.925 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.109 16.306 -21.202 1.00 0.00 H new ATOM 0 HG SER A 5 1.484 16.976 -18.987 1.00 0.00 H new ATOM 48 N SER A 6 2.611 13.378 -18.686 1.00 0.00 N ATOM 49 CA SER A 6 1.636 12.465 -18.102 1.00 0.00 C ATOM 50 C SER A 6 1.412 12.781 -16.626 1.00 0.00 C ATOM 51 O SER A 6 2.056 13.667 -16.065 1.00 0.00 O ATOM 52 CB SER A 6 2.103 11.017 -18.259 1.00 0.00 C ATOM 53 OG SER A 6 3.347 10.809 -17.615 1.00 0.00 O ATOM 0 H SER A 6 3.557 13.002 -18.745 1.00 0.00 H new ATOM 0 HA SER A 6 0.692 12.594 -18.631 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.356 10.343 -17.839 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.193 10.774 -19.318 1.00 0.00 H new ATOM 0 HG SER A 6 3.622 9.875 -17.729 1.00 0.00 H new ATOM 59 N GLY A 7 0.494 12.049 -16.003 1.00 0.00 N ATOM 60 CA GLY A 7 0.201 12.266 -14.598 1.00 0.00 C ATOM 61 C GLY A 7 -1.252 11.995 -14.260 1.00 0.00 C ATOM 62 O GLY A 7 -1.993 12.909 -13.901 1.00 0.00 O ATOM 0 H GLY A 7 -0.052 11.310 -16.446 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.838 11.620 -13.993 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.447 13.294 -14.333 1.00 0.00 H new ATOM 66 N GLU A 8 -1.660 10.735 -14.378 1.00 0.00 N ATOM 67 CA GLU A 8 -3.035 10.348 -14.085 1.00 0.00 C ATOM 68 C GLU A 8 -3.283 10.318 -12.579 1.00 0.00 C ATOM 69 O GLU A 8 -2.431 9.876 -11.809 1.00 0.00 O ATOM 70 CB GLU A 8 -3.342 8.976 -14.690 1.00 0.00 C ATOM 71 CG GLU A 8 -2.600 7.834 -14.017 1.00 0.00 C ATOM 72 CD GLU A 8 -3.191 7.467 -12.670 1.00 0.00 C ATOM 73 OE1 GLU A 8 -4.432 7.378 -12.570 1.00 0.00 O ATOM 74 OE2 GLU A 8 -2.411 7.270 -11.715 1.00 0.00 O ATOM 0 H GLU A 8 -1.059 9.966 -14.674 1.00 0.00 H new ATOM 0 HA GLU A 8 -3.697 11.091 -14.530 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -4.414 8.791 -14.623 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -3.086 8.990 -15.749 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.619 6.960 -14.668 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.554 8.112 -13.887 1.00 0.00 H new ATOM 81 N GLN A 9 -4.454 10.793 -12.169 1.00 0.00 N ATOM 82 CA GLN A 9 -4.813 10.822 -10.756 1.00 0.00 C ATOM 83 C GLN A 9 -6.326 10.745 -10.577 1.00 0.00 C ATOM 84 O GLN A 9 -7.076 10.722 -11.553 1.00 0.00 O ATOM 85 CB GLN A 9 -4.274 12.093 -10.097 1.00 0.00 C ATOM 86 CG GLN A 9 -2.861 11.945 -9.556 1.00 0.00 C ATOM 87 CD GLN A 9 -2.804 11.104 -8.296 1.00 0.00 C ATOM 88 OE1 GLN A 9 -2.580 9.895 -8.353 1.00 0.00 O ATOM 89 NE2 GLN A 9 -3.007 11.741 -7.149 1.00 0.00 N ATOM 0 H GLN A 9 -5.170 11.163 -12.794 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.364 9.953 -10.275 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -4.293 12.905 -10.824 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -4.938 12.379 -9.282 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -2.229 11.492 -10.320 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -2.450 12.933 -9.348 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.189 12.745 -7.148 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -2.981 11.227 -6.268 1.00 0.00 H new ATOM 98 N ALA A 10 -6.768 10.706 -9.324 1.00 0.00 N ATOM 99 CA ALA A 10 -8.191 10.633 -9.018 1.00 0.00 C ATOM 100 C ALA A 10 -8.468 11.086 -7.589 1.00 0.00 C ATOM 101 O ALA A 10 -7.623 10.973 -6.701 1.00 0.00 O ATOM 102 CB ALA A 10 -8.706 9.217 -9.234 1.00 0.00 C ATOM 0 H ALA A 10 -6.161 10.724 -8.505 1.00 0.00 H new ATOM 0 HA ALA A 10 -8.718 11.306 -9.694 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -9.770 9.177 -9.002 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -8.551 8.928 -10.273 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -8.166 8.530 -8.582 1.00 0.00 H new ATOM 108 N PRO A 11 -9.681 11.613 -7.359 1.00 0.00 N ATOM 109 CA PRO A 11 -10.097 12.094 -6.039 1.00 0.00 C ATOM 110 C PRO A 11 -10.295 10.956 -5.043 1.00 0.00 C ATOM 111 O PRO A 11 -9.929 9.813 -5.311 1.00 0.00 O ATOM 112 CB PRO A 11 -11.429 12.795 -6.320 1.00 0.00 C ATOM 113 CG PRO A 11 -11.947 12.141 -7.554 1.00 0.00 C ATOM 114 CD PRO A 11 -10.738 11.778 -8.371 1.00 0.00 C ATOM 0 HA PRO A 11 -9.346 12.741 -5.586 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -12.123 12.676 -5.488 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -11.290 13.866 -6.468 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -12.533 11.255 -7.309 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -12.603 12.814 -8.106 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -10.897 10.862 -8.939 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -10.489 12.559 -9.089 1.00 0.00 H new ATOM 122 N GLY A 12 -10.876 11.278 -3.891 1.00 0.00 N ATOM 123 CA GLY A 12 -11.112 10.272 -2.872 1.00 0.00 C ATOM 124 C GLY A 12 -12.437 9.559 -3.058 1.00 0.00 C ATOM 125 O GLY A 12 -13.477 10.037 -2.605 1.00 0.00 O ATOM 0 H GLY A 12 -11.187 12.218 -3.645 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -10.303 9.541 -2.893 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -11.091 10.743 -1.889 1.00 0.00 H new ATOM 129 N THR A 13 -12.401 8.411 -3.727 1.00 0.00 N ATOM 130 CA THR A 13 -13.608 7.632 -3.974 1.00 0.00 C ATOM 131 C THR A 13 -13.607 6.343 -3.161 1.00 0.00 C ATOM 132 O THR A 13 -14.574 6.037 -2.465 1.00 0.00 O ATOM 133 CB THR A 13 -13.756 7.284 -5.467 1.00 0.00 C ATOM 134 OG1 THR A 13 -12.565 6.645 -5.941 1.00 0.00 O ATOM 135 CG2 THR A 13 -14.029 8.533 -6.290 1.00 0.00 C ATOM 0 H THR A 13 -11.549 8.000 -4.108 1.00 0.00 H new ATOM 0 HA THR A 13 -14.451 8.251 -3.667 1.00 0.00 H new ATOM 0 HB THR A 13 -14.601 6.605 -5.577 1.00 0.00 H new ATOM 0 HG1 THR A 13 -12.667 6.425 -6.891 1.00 0.00 H new ATOM 0 HG21 THR A 13 -14.130 8.262 -7.341 1.00 0.00 H new ATOM 0 HG22 THR A 13 -14.951 9.001 -5.946 1.00 0.00 H new ATOM 0 HG23 THR A 13 -13.202 9.233 -6.174 1.00 0.00 H new ATOM 143 N ALA A 14 -12.514 5.592 -3.253 1.00 0.00 N ATOM 144 CA ALA A 14 -12.386 4.337 -2.522 1.00 0.00 C ATOM 145 C ALA A 14 -11.001 4.203 -1.900 1.00 0.00 C ATOM 146 O ALA A 14 -9.997 4.644 -2.459 1.00 0.00 O ATOM 147 CB ALA A 14 -12.670 3.159 -3.443 1.00 0.00 C ATOM 0 H ALA A 14 -11.705 5.831 -3.826 1.00 0.00 H new ATOM 0 HA ALA A 14 -13.119 4.338 -1.715 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -12.571 2.228 -2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -13.684 3.240 -3.836 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -11.959 3.164 -4.269 1.00 0.00 H new ATOM 153 N PRO A 15 -10.942 3.579 -0.714 1.00 0.00 N ATOM 154 CA PRO A 15 -9.684 3.372 0.010 1.00 0.00 C ATOM 155 C PRO A 15 -8.779 2.357 -0.679 1.00 0.00 C ATOM 156 O PRO A 15 -9.059 1.918 -1.795 1.00 0.00 O ATOM 157 CB PRO A 15 -10.142 2.843 1.372 1.00 0.00 C ATOM 158 CG PRO A 15 -11.467 2.215 1.108 1.00 0.00 C ATOM 159 CD PRO A 15 -12.099 3.027 0.011 1.00 0.00 C ATOM 0 HA PRO A 15 -9.092 4.286 0.069 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.434 2.119 1.774 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -10.224 3.648 2.102 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -11.352 1.174 0.806 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -12.087 2.221 2.004 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -12.723 2.411 -0.637 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -12.736 3.816 0.411 1.00 0.00 H new ATOM 167 N CYS A 16 -7.693 1.989 -0.008 1.00 0.00 N ATOM 168 CA CYS A 16 -6.745 1.025 -0.557 1.00 0.00 C ATOM 169 C CYS A 16 -7.459 -0.249 -0.996 1.00 0.00 C ATOM 170 O CYS A 16 -8.099 -0.924 -0.190 1.00 0.00 O ATOM 171 CB CYS A 16 -5.669 0.691 0.477 1.00 0.00 C ATOM 172 SG CYS A 16 -6.313 -0.024 2.008 1.00 0.00 S ATOM 0 H CYS A 16 -7.447 2.343 0.916 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.272 1.474 -1.430 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.958 -0.007 0.034 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.117 1.599 0.717 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.372 -0.730 1.745 1.00 0.00 H new ATOM 178 N SER A 17 -7.346 -0.572 -2.281 1.00 0.00 N ATOM 179 CA SER A 17 -7.985 -1.763 -2.829 1.00 0.00 C ATOM 180 C SER A 17 -7.428 -3.026 -2.180 1.00 0.00 C ATOM 181 O SER A 17 -6.471 -2.970 -1.407 1.00 0.00 O ATOM 182 CB SER A 17 -7.783 -1.823 -4.344 1.00 0.00 C ATOM 183 OG SER A 17 -6.418 -2.018 -4.670 1.00 0.00 O ATOM 0 H SER A 17 -6.818 -0.026 -2.962 1.00 0.00 H new ATOM 0 HA SER A 17 -9.052 -1.705 -2.613 1.00 0.00 H new ATOM 0 HB2 SER A 17 -8.379 -2.634 -4.761 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.140 -0.899 -4.798 1.00 0.00 H new ATOM 0 HG SER A 17 -6.260 -1.742 -5.597 1.00 0.00 H new ATOM 189 N ARG A 18 -8.034 -4.165 -2.500 1.00 0.00 N ATOM 190 CA ARG A 18 -7.600 -5.442 -1.947 1.00 0.00 C ATOM 191 C ARG A 18 -6.123 -5.688 -2.240 1.00 0.00 C ATOM 192 O ARG A 18 -5.610 -5.281 -3.281 1.00 0.00 O ATOM 193 CB ARG A 18 -8.442 -6.583 -2.523 1.00 0.00 C ATOM 194 CG ARG A 18 -7.995 -7.033 -3.904 1.00 0.00 C ATOM 195 CD ARG A 18 -8.304 -5.982 -4.959 1.00 0.00 C ATOM 196 NE ARG A 18 -7.207 -5.032 -5.123 1.00 0.00 N ATOM 197 CZ ARG A 18 -6.157 -5.249 -5.908 1.00 0.00 C ATOM 198 NH1 ARG A 18 -6.063 -6.378 -6.597 1.00 0.00 N ATOM 199 NH2 ARG A 18 -5.199 -4.336 -6.004 1.00 0.00 N ATOM 0 H ARG A 18 -8.826 -4.229 -3.139 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.737 -5.407 -0.866 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -8.401 -7.433 -1.842 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -9.483 -6.265 -2.573 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -6.924 -7.235 -3.893 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -8.493 -7.967 -4.163 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -8.504 -6.473 -5.912 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -9.210 -5.444 -4.681 1.00 0.00 H new ATOM 0 HE ARG A 18 -7.249 -4.153 -4.606 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.798 -7.082 -6.525 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.256 -6.542 -7.199 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.268 -3.467 -5.475 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.393 -4.504 -6.607 1.00 0.00 H new ATOM 213 N GLY A 19 -5.444 -6.357 -1.313 1.00 0.00 N ATOM 214 CA GLY A 19 -4.033 -6.645 -1.489 1.00 0.00 C ATOM 215 C GLY A 19 -3.164 -5.416 -1.309 1.00 0.00 C ATOM 216 O GLY A 19 -2.286 -5.142 -2.128 1.00 0.00 O ATOM 0 H GLY A 19 -5.847 -6.705 -0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.729 -7.409 -0.773 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.871 -7.058 -2.485 1.00 0.00 H new ATOM 220 N SER A 20 -3.408 -4.673 -0.234 1.00 0.00 N ATOM 221 CA SER A 20 -2.644 -3.463 0.048 1.00 0.00 C ATOM 222 C SER A 20 -2.677 -3.135 1.538 1.00 0.00 C ATOM 223 O SER A 20 -3.493 -3.675 2.286 1.00 0.00 O ATOM 224 CB SER A 20 -3.198 -2.285 -0.757 1.00 0.00 C ATOM 225 OG SER A 20 -3.389 -2.641 -2.115 1.00 0.00 O ATOM 0 H SER A 20 -4.128 -4.887 0.456 1.00 0.00 H new ATOM 0 HA SER A 20 -1.609 -3.640 -0.245 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.145 -1.959 -0.326 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.511 -1.441 -0.692 1.00 0.00 H new ATOM 0 HG SER A 20 -4.334 -2.849 -2.269 1.00 0.00 H new ATOM 231 N SER A 21 -1.783 -2.248 1.962 1.00 0.00 N ATOM 232 CA SER A 21 -1.706 -1.850 3.363 1.00 0.00 C ATOM 233 C SER A 21 -1.412 -0.358 3.489 1.00 0.00 C ATOM 234 O SER A 21 -0.566 0.181 2.776 1.00 0.00 O ATOM 235 CB SER A 21 -0.625 -2.657 4.085 1.00 0.00 C ATOM 236 OG SER A 21 -1.080 -3.965 4.385 1.00 0.00 O ATOM 0 H SER A 21 -1.102 -1.791 1.356 1.00 0.00 H new ATOM 0 HA SER A 21 -2.672 -2.052 3.826 1.00 0.00 H new ATOM 0 HB2 SER A 21 0.268 -2.713 3.463 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.340 -2.148 5.006 1.00 0.00 H new ATOM 0 HG SER A 21 -0.341 -4.600 4.281 1.00 0.00 H new ATOM 242 N TRP A 22 -2.117 0.302 4.400 1.00 0.00 N ATOM 243 CA TRP A 22 -1.933 1.732 4.621 1.00 0.00 C ATOM 244 C TRP A 22 -0.579 2.013 5.264 1.00 0.00 C ATOM 245 O TRP A 22 -0.144 1.287 6.158 1.00 0.00 O ATOM 246 CB TRP A 22 -3.055 2.282 5.502 1.00 0.00 C ATOM 247 CG TRP A 22 -2.956 3.759 5.738 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.788 4.388 6.938 1.00 0.00 C ATOM 249 CD2 TRP A 22 -3.020 4.791 4.747 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.744 5.749 6.754 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.883 6.021 5.419 1.00 0.00 C ATOM 252 CE3 TRP A 22 -3.177 4.795 3.359 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.901 7.241 4.748 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -3.195 6.006 2.694 1.00 0.00 C ATOM 255 CH2 TRP A 22 -3.057 7.216 3.388 1.00 0.00 C ATOM 0 H TRP A 22 -2.822 -0.130 4.998 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.965 2.231 3.653 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -4.015 2.059 5.036 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -3.039 1.766 6.462 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.702 3.889 7.892 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.627 6.444 7.492 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.282 3.868 2.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.796 8.174 5.282 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.317 6.021 1.621 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -3.074 8.146 2.840 1.00 0.00 H new ATOM 266 N SER A 23 0.081 3.072 4.806 1.00 0.00 N ATOM 267 CA SER A 23 1.386 3.447 5.335 1.00 0.00 C ATOM 268 C SER A 23 1.369 4.880 5.859 1.00 0.00 C ATOM 269 O SER A 23 1.395 5.836 5.084 1.00 0.00 O ATOM 270 CB SER A 23 2.460 3.299 4.255 1.00 0.00 C ATOM 271 OG SER A 23 3.758 3.298 4.823 1.00 0.00 O ATOM 0 H SER A 23 -0.267 3.685 4.069 1.00 0.00 H new ATOM 0 HA SER A 23 1.620 2.779 6.164 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.300 2.372 3.704 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.374 4.115 3.538 1.00 0.00 H new ATOM 0 HG SER A 23 4.426 3.201 4.113 1.00 0.00 H new ATOM 277 N ALA A 24 1.325 5.020 7.180 1.00 0.00 N ATOM 278 CA ALA A 24 1.307 6.335 7.808 1.00 0.00 C ATOM 279 C ALA A 24 2.581 7.112 7.494 1.00 0.00 C ATOM 280 O ALA A 24 2.540 8.319 7.257 1.00 0.00 O ATOM 281 CB ALA A 24 1.127 6.198 9.313 1.00 0.00 C ATOM 0 H ALA A 24 1.301 4.239 7.836 1.00 0.00 H new ATOM 0 HA ALA A 24 0.464 6.893 7.401 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.115 7.188 9.770 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.185 5.691 9.522 1.00 0.00 H new ATOM 0 HB3 ALA A 24 1.951 5.617 9.727 1.00 0.00 H new ATOM 287 N ASP A 25 3.710 6.412 7.494 1.00 0.00 N ATOM 288 CA ASP A 25 4.996 7.036 7.208 1.00 0.00 C ATOM 289 C ASP A 25 4.978 7.719 5.844 1.00 0.00 C ATOM 290 O ASP A 25 5.499 8.823 5.683 1.00 0.00 O ATOM 291 CB ASP A 25 6.115 5.994 7.257 1.00 0.00 C ATOM 292 CG ASP A 25 6.370 5.484 8.661 1.00 0.00 C ATOM 293 OD1 ASP A 25 6.295 6.293 9.609 1.00 0.00 O ATOM 294 OD2 ASP A 25 6.646 4.275 8.812 1.00 0.00 O ATOM 0 H ASP A 25 3.760 5.412 7.689 1.00 0.00 H new ATOM 0 HA ASP A 25 5.182 7.793 7.970 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.855 5.156 6.611 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.032 6.430 6.860 1.00 0.00 H new ATOM 299 N LEU A 26 4.377 7.053 4.864 1.00 0.00 N ATOM 300 CA LEU A 26 4.292 7.595 3.512 1.00 0.00 C ATOM 301 C LEU A 26 2.903 8.164 3.240 1.00 0.00 C ATOM 302 O LEU A 26 2.558 8.465 2.097 1.00 0.00 O ATOM 303 CB LEU A 26 4.621 6.510 2.485 1.00 0.00 C ATOM 304 CG LEU A 26 6.069 6.020 2.467 1.00 0.00 C ATOM 305 CD1 LEU A 26 6.160 4.648 1.816 1.00 0.00 C ATOM 306 CD2 LEU A 26 6.960 7.017 1.741 1.00 0.00 C ATOM 0 H LEU A 26 3.942 6.138 4.980 1.00 0.00 H new ATOM 0 HA LEU A 26 5.019 8.402 3.424 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.971 5.654 2.669 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.375 6.890 1.493 1.00 0.00 H new ATOM 0 HG LEU A 26 6.417 5.935 3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 26 7.198 4.315 1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.553 3.938 2.378 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.794 4.707 0.791 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.987 6.652 1.738 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.613 7.134 0.714 1.00 0.00 H new ATOM 0 HD23 LEU A 26 6.919 7.980 2.250 1.00 0.00 H new ATOM 318 N ASP A 27 2.112 8.312 4.297 1.00 0.00 N ATOM 319 CA ASP A 27 0.762 8.848 4.173 1.00 0.00 C ATOM 320 C ASP A 27 0.070 8.296 2.931 1.00 0.00 C ATOM 321 O ASP A 27 -0.690 9.001 2.265 1.00 0.00 O ATOM 322 CB ASP A 27 0.801 10.376 4.113 1.00 0.00 C ATOM 323 CG ASP A 27 -0.583 10.988 4.039 1.00 0.00 C ATOM 324 OD1 ASP A 27 -1.328 10.894 5.037 1.00 0.00 O ATOM 325 OD2 ASP A 27 -0.924 11.561 2.982 1.00 0.00 O ATOM 0 H ASP A 27 2.383 8.068 5.250 1.00 0.00 H new ATOM 0 HA ASP A 27 0.193 8.540 5.051 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.317 10.758 4.994 1.00 0.00 H new ATOM 0 HB3 ASP A 27 1.380 10.688 3.244 1.00 0.00 H new ATOM 330 N LYS A 28 0.337 7.032 2.624 1.00 0.00 N ATOM 331 CA LYS A 28 -0.259 6.383 1.462 1.00 0.00 C ATOM 332 C LYS A 28 -0.249 4.866 1.620 1.00 0.00 C ATOM 333 O LYS A 28 0.497 4.323 2.436 1.00 0.00 O ATOM 334 CB LYS A 28 0.492 6.779 0.189 1.00 0.00 C ATOM 335 CG LYS A 28 1.912 6.242 0.129 1.00 0.00 C ATOM 336 CD LYS A 28 2.723 6.931 -0.956 1.00 0.00 C ATOM 337 CE LYS A 28 4.017 6.185 -1.242 1.00 0.00 C ATOM 338 NZ LYS A 28 4.882 6.924 -2.203 1.00 0.00 N ATOM 0 H LYS A 28 0.963 6.435 3.164 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.294 6.715 1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.062 6.416 -0.677 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.520 7.866 0.117 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.398 6.386 1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.888 5.169 -0.059 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.130 6.997 -1.868 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.950 7.952 -0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.560 6.029 -0.310 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.786 5.199 -1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.754 6.383 -2.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.374 7.051 -3.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.123 7.855 -1.808 1.00 0.00 H new ATOM 352 N CYS A 29 -1.078 4.188 0.835 1.00 0.00 N ATOM 353 CA CYS A 29 -1.163 2.733 0.888 1.00 0.00 C ATOM 354 C CYS A 29 -0.117 2.094 -0.020 1.00 0.00 C ATOM 355 O CYS A 29 0.413 2.740 -0.923 1.00 0.00 O ATOM 356 CB CYS A 29 -2.562 2.268 0.480 1.00 0.00 C ATOM 357 SG CYS A 29 -3.052 2.774 -1.185 1.00 0.00 S ATOM 0 H CYS A 29 -1.701 4.622 0.154 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.968 2.419 1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.605 1.181 0.545 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.286 2.659 1.195 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.248 2.332 -1.439 1.00 0.00 H new ATOM 363 N MET A 30 0.176 0.822 0.228 1.00 0.00 N ATOM 364 CA MET A 30 1.160 0.095 -0.567 1.00 0.00 C ATOM 365 C MET A 30 0.590 -1.232 -1.057 1.00 0.00 C ATOM 366 O MET A 30 -0.123 -1.920 -0.325 1.00 0.00 O ATOM 367 CB MET A 30 2.427 -0.152 0.253 1.00 0.00 C ATOM 368 CG MET A 30 3.040 1.117 0.823 1.00 0.00 C ATOM 369 SD MET A 30 3.352 2.365 -0.440 1.00 0.00 S ATOM 370 CE MET A 30 5.089 2.083 -0.774 1.00 0.00 C ATOM 0 H MET A 30 -0.253 0.273 0.973 1.00 0.00 H new ATOM 0 HA MET A 30 1.411 0.704 -1.435 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.193 -0.832 1.072 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.165 -0.652 -0.375 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.373 1.530 1.580 1.00 0.00 H new ATOM 0 HG3 MET A 30 3.976 0.870 1.324 1.00 0.00 H new ATOM 0 HE1 MET A 30 5.431 2.781 -1.538 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.664 2.234 0.139 1.00 0.00 H new ATOM 0 HE3 MET A 30 5.230 1.061 -1.127 1.00 0.00 H new ATOM 380 N ASP A 31 0.907 -1.585 -2.297 1.00 0.00 N ATOM 381 CA ASP A 31 0.427 -2.831 -2.884 1.00 0.00 C ATOM 382 C ASP A 31 1.177 -4.028 -2.308 1.00 0.00 C ATOM 383 O ASP A 31 2.343 -3.918 -1.926 1.00 0.00 O ATOM 384 CB ASP A 31 0.587 -2.798 -4.405 1.00 0.00 C ATOM 385 CG ASP A 31 -0.152 -1.636 -5.039 1.00 0.00 C ATOM 386 OD1 ASP A 31 0.422 -0.529 -5.097 1.00 0.00 O ATOM 387 OD2 ASP A 31 -1.305 -1.834 -5.477 1.00 0.00 O ATOM 0 H ASP A 31 1.494 -1.026 -2.916 1.00 0.00 H new ATOM 0 HA ASP A 31 -0.630 -2.935 -2.639 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.646 -2.731 -4.655 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.218 -3.733 -4.827 1.00 0.00 H new ATOM 392 N CYS A 32 0.501 -5.169 -2.246 1.00 0.00 N ATOM 393 CA CYS A 32 1.102 -6.387 -1.714 1.00 0.00 C ATOM 394 C CYS A 32 2.476 -6.629 -2.330 1.00 0.00 C ATOM 395 O CYS A 32 3.429 -6.972 -1.632 1.00 0.00 O ATOM 396 CB CYS A 32 0.192 -7.588 -1.978 1.00 0.00 C ATOM 397 SG CYS A 32 -1.013 -7.903 -0.668 1.00 0.00 S ATOM 0 H CYS A 32 -0.464 -5.277 -2.558 1.00 0.00 H new ATOM 0 HA CYS A 32 1.223 -6.263 -0.638 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.340 -7.428 -2.916 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.810 -8.476 -2.110 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.737 -8.936 -0.983 1.00 0.00 H new ATOM 403 N ALA A 33 2.569 -6.449 -3.644 1.00 0.00 N ATOM 404 CA ALA A 33 3.827 -6.647 -4.355 1.00 0.00 C ATOM 405 C ALA A 33 4.989 -6.008 -3.603 1.00 0.00 C ATOM 406 O ALA A 33 6.105 -6.528 -3.607 1.00 0.00 O ATOM 407 CB ALA A 33 3.731 -6.081 -5.764 1.00 0.00 C ATOM 0 H ALA A 33 1.789 -6.167 -4.237 1.00 0.00 H new ATOM 0 HA ALA A 33 4.016 -7.719 -4.418 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.677 -6.236 -6.283 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.932 -6.588 -6.306 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.515 -5.014 -5.713 1.00 0.00 H new ATOM 413 N SER A 34 4.720 -4.876 -2.959 1.00 0.00 N ATOM 414 CA SER A 34 5.746 -4.163 -2.206 1.00 0.00 C ATOM 415 C SER A 34 6.326 -5.048 -1.107 1.00 0.00 C ATOM 416 O SER A 34 7.525 -5.003 -0.827 1.00 0.00 O ATOM 417 CB SER A 34 5.165 -2.887 -1.596 1.00 0.00 C ATOM 418 OG SER A 34 4.312 -2.225 -2.514 1.00 0.00 O ATOM 0 H SER A 34 3.801 -4.433 -2.944 1.00 0.00 H new ATOM 0 HA SER A 34 6.548 -3.896 -2.894 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.609 -3.133 -0.691 1.00 0.00 H new ATOM 0 HB3 SER A 34 5.975 -2.220 -1.301 1.00 0.00 H new ATOM 0 HG SER A 34 3.396 -2.556 -2.406 1.00 0.00 H new ATOM 424 N CYS A 35 5.468 -5.850 -0.487 1.00 0.00 N ATOM 425 CA CYS A 35 5.894 -6.745 0.583 1.00 0.00 C ATOM 426 C CYS A 35 6.431 -8.055 0.015 1.00 0.00 C ATOM 427 O CYS A 35 7.322 -8.675 0.595 1.00 0.00 O ATOM 428 CB CYS A 35 4.730 -7.027 1.534 1.00 0.00 C ATOM 429 SG CYS A 35 3.538 -8.232 0.905 1.00 0.00 S ATOM 0 H CYS A 35 4.473 -5.899 -0.707 1.00 0.00 H new ATOM 0 HA CYS A 35 6.695 -6.254 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.129 -7.387 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 35 4.210 -6.092 1.742 1.00 0.00 H new ATOM 0 HG CYS A 35 3.268 -7.967 -0.339 1.00 0.00 H new ATOM 435 N ARG A 36 5.881 -8.470 -1.122 1.00 0.00 N ATOM 436 CA ARG A 36 6.303 -9.708 -1.767 1.00 0.00 C ATOM 437 C ARG A 36 7.805 -9.697 -2.035 1.00 0.00 C ATOM 438 O ARG A 36 8.517 -10.633 -1.672 1.00 0.00 O ATOM 439 CB ARG A 36 5.542 -9.909 -3.078 1.00 0.00 C ATOM 440 CG ARG A 36 5.343 -11.370 -3.449 1.00 0.00 C ATOM 441 CD ARG A 36 6.593 -11.958 -4.086 1.00 0.00 C ATOM 442 NE ARG A 36 6.646 -11.704 -5.523 1.00 0.00 N ATOM 443 CZ ARG A 36 5.961 -12.405 -6.419 1.00 0.00 C ATOM 444 NH1 ARG A 36 5.174 -13.398 -6.028 1.00 0.00 N ATOM 445 NH2 ARG A 36 6.062 -12.114 -7.709 1.00 0.00 N ATOM 0 H ARG A 36 5.143 -7.968 -1.615 1.00 0.00 H new ATOM 0 HA ARG A 36 6.078 -10.535 -1.093 1.00 0.00 H new ATOM 0 HB2 ARG A 36 4.568 -9.427 -3.000 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.082 -9.409 -3.882 1.00 0.00 H new ATOM 0 HG2 ARG A 36 5.085 -11.941 -2.557 1.00 0.00 H new ATOM 0 HG3 ARG A 36 4.504 -11.460 -4.139 1.00 0.00 H new ATOM 0 HD2 ARG A 36 7.477 -11.533 -3.610 1.00 0.00 H new ATOM 0 HD3 ARG A 36 6.620 -13.033 -3.907 1.00 0.00 H new ATOM 0 HE ARG A 36 7.242 -10.947 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 36 5.094 -13.625 -5.037 1.00 0.00 H new ATOM 0 HH12 ARG A 36 4.649 -13.935 -6.718 1.00 0.00 H new ATOM 0 HH21 ARG A 36 6.666 -11.351 -8.014 1.00 0.00 H new ATOM 0 HH22 ARG A 36 5.535 -12.653 -8.396 1.00 0.00 H new ATOM 459 N ALA A 37 8.280 -8.631 -2.672 1.00 0.00 N ATOM 460 CA ALA A 37 9.696 -8.498 -2.987 1.00 0.00 C ATOM 461 C ALA A 37 10.463 -7.886 -1.819 1.00 0.00 C ATOM 462 O ALA A 37 11.617 -8.237 -1.570 1.00 0.00 O ATOM 463 CB ALA A 37 9.881 -7.656 -4.241 1.00 0.00 C ATOM 0 H ALA A 37 7.704 -7.847 -2.980 1.00 0.00 H new ATOM 0 HA ALA A 37 10.098 -9.495 -3.169 1.00 0.00 H new ATOM 0 HB1 ALA A 37 10.944 -7.565 -4.465 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.374 -8.135 -5.079 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.458 -6.665 -4.079 1.00 0.00 H new ATOM 469 N ARG A 38 9.816 -6.970 -1.107 1.00 0.00 N ATOM 470 CA ARG A 38 10.438 -6.308 0.033 1.00 0.00 C ATOM 471 C ARG A 38 9.630 -6.545 1.306 1.00 0.00 C ATOM 472 O ARG A 38 8.805 -5.724 1.709 1.00 0.00 O ATOM 473 CB ARG A 38 10.568 -4.807 -0.229 1.00 0.00 C ATOM 474 CG ARG A 38 10.734 -4.458 -1.700 1.00 0.00 C ATOM 475 CD ARG A 38 11.389 -3.097 -1.878 1.00 0.00 C ATOM 476 NE ARG A 38 10.973 -2.449 -3.119 1.00 0.00 N ATOM 477 CZ ARG A 38 11.396 -1.248 -3.498 1.00 0.00 C ATOM 478 NH1 ARG A 38 12.243 -0.569 -2.737 1.00 0.00 N ATOM 479 NH2 ARG A 38 10.972 -0.725 -4.642 1.00 0.00 N ATOM 0 H ARG A 38 8.861 -6.669 -1.300 1.00 0.00 H new ATOM 0 HA ARG A 38 11.433 -6.733 0.169 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.684 -4.301 0.158 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.424 -4.423 0.326 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.338 -5.221 -2.190 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.759 -4.461 -2.188 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.134 -2.458 -1.032 1.00 0.00 H new ATOM 0 HD3 ARG A 38 12.473 -3.213 -1.875 1.00 0.00 H new ATOM 0 HE ARG A 38 10.322 -2.945 -3.728 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.572 -0.968 -1.858 1.00 0.00 H new ATOM 0 HH12 ARG A 38 12.566 0.353 -3.031 1.00 0.00 H new ATOM 0 HH21 ARG A 38 10.321 -1.245 -5.230 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.297 0.197 -4.933 1.00 0.00 H new ATOM 493 N PRO A 39 9.872 -7.693 1.956 1.00 0.00 N ATOM 494 CA PRO A 39 9.177 -8.064 3.192 1.00 0.00 C ATOM 495 C PRO A 39 9.593 -7.195 4.374 1.00 0.00 C ATOM 496 O PRO A 39 9.087 -7.357 5.485 1.00 0.00 O ATOM 497 CB PRO A 39 9.608 -9.516 3.419 1.00 0.00 C ATOM 498 CG PRO A 39 10.919 -9.635 2.722 1.00 0.00 C ATOM 499 CD PRO A 39 10.842 -8.718 1.533 1.00 0.00 C ATOM 0 HA PRO A 39 8.098 -7.933 3.108 1.00 0.00 H new ATOM 0 HB2 PRO A 39 9.703 -9.739 4.482 1.00 0.00 H new ATOM 0 HB3 PRO A 39 8.878 -10.214 3.010 1.00 0.00 H new ATOM 0 HG2 PRO A 39 11.739 -9.350 3.382 1.00 0.00 H new ATOM 0 HG3 PRO A 39 11.103 -10.663 2.410 1.00 0.00 H new ATOM 0 HD2 PRO A 39 11.813 -8.281 1.299 1.00 0.00 H new ATOM 0 HD3 PRO A 39 10.506 -9.245 0.640 1.00 0.00 H new ATOM 507 N HIS A 40 10.516 -6.271 4.127 1.00 0.00 N ATOM 508 CA HIS A 40 10.999 -5.374 5.172 1.00 0.00 C ATOM 509 C HIS A 40 10.130 -4.123 5.257 1.00 0.00 C ATOM 510 O HIS A 40 10.597 -3.058 5.661 1.00 0.00 O ATOM 511 CB HIS A 40 12.452 -4.983 4.905 1.00 0.00 C ATOM 512 CG HIS A 40 13.365 -6.156 4.721 1.00 0.00 C ATOM 513 ND1 HIS A 40 13.681 -7.031 5.739 1.00 0.00 N ATOM 514 CD2 HIS A 40 14.028 -6.599 3.627 1.00 0.00 C ATOM 515 CE1 HIS A 40 14.501 -7.959 5.280 1.00 0.00 C ATOM 516 NE2 HIS A 40 14.727 -7.720 4.001 1.00 0.00 N ATOM 0 H HIS A 40 10.944 -6.123 3.213 1.00 0.00 H new ATOM 0 HA HIS A 40 10.942 -5.900 6.125 1.00 0.00 H new ATOM 0 HB2 HIS A 40 12.493 -4.358 4.013 1.00 0.00 H new ATOM 0 HB3 HIS A 40 12.815 -4.378 5.736 1.00 0.00 H new ATOM 0 HD2 HIS A 40 14.010 -6.154 2.643 1.00 0.00 H new ATOM 0 HE1 HIS A 40 14.916 -8.775 5.853 1.00 0.00 H new ATOM 0 HE2 HIS A 40 15.324 -8.278 3.390 1.00 0.00 H new ATOM 524 N SER A 41 8.865 -4.259 4.874 1.00 0.00 N ATOM 525 CA SER A 41 7.932 -3.139 4.904 1.00 0.00 C ATOM 526 C SER A 41 7.299 -2.995 6.284 1.00 0.00 C ATOM 527 O SER A 41 6.979 -3.987 6.939 1.00 0.00 O ATOM 528 CB SER A 41 6.841 -3.328 3.847 1.00 0.00 C ATOM 529 OG SER A 41 6.327 -4.648 3.876 1.00 0.00 O ATOM 0 H SER A 41 8.462 -5.134 4.539 1.00 0.00 H new ATOM 0 HA SER A 41 8.489 -2.229 4.683 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.034 -2.616 4.021 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.247 -3.114 2.858 1.00 0.00 H new ATOM 0 HG SER A 41 5.750 -4.792 3.097 1.00 0.00 H new ATOM 535 N ASP A 42 7.122 -1.752 6.720 1.00 0.00 N ATOM 536 CA ASP A 42 6.526 -1.476 8.022 1.00 0.00 C ATOM 537 C ASP A 42 5.006 -1.406 7.921 1.00 0.00 C ATOM 538 O ASP A 42 4.295 -1.712 8.878 1.00 0.00 O ATOM 539 CB ASP A 42 7.073 -0.165 8.589 1.00 0.00 C ATOM 540 CG ASP A 42 8.546 -0.255 8.938 1.00 0.00 C ATOM 541 OD1 ASP A 42 8.865 -0.748 10.041 1.00 0.00 O ATOM 542 OD2 ASP A 42 9.378 0.167 8.109 1.00 0.00 O ATOM 0 H ASP A 42 7.383 -0.920 6.191 1.00 0.00 H new ATOM 0 HA ASP A 42 6.789 -2.292 8.695 1.00 0.00 H new ATOM 0 HB2 ASP A 42 6.923 0.633 7.861 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.507 0.106 9.480 1.00 0.00 H new ATOM 547 N PHE A 43 4.514 -1.000 6.755 1.00 0.00 N ATOM 548 CA PHE A 43 3.078 -0.888 6.529 1.00 0.00 C ATOM 549 C PHE A 43 2.411 -2.260 6.570 1.00 0.00 C ATOM 550 O PHE A 43 1.218 -2.374 6.854 1.00 0.00 O ATOM 551 CB PHE A 43 2.803 -0.216 5.182 1.00 0.00 C ATOM 552 CG PHE A 43 3.588 -0.807 4.046 1.00 0.00 C ATOM 553 CD1 PHE A 43 3.202 -2.007 3.470 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.712 -0.164 3.554 1.00 0.00 C ATOM 555 CE1 PHE A 43 3.921 -2.554 2.424 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.436 -0.706 2.509 1.00 0.00 C ATOM 557 CZ PHE A 43 5.041 -1.903 1.944 1.00 0.00 C ATOM 0 H PHE A 43 5.089 -0.743 5.952 1.00 0.00 H new ATOM 0 HA PHE A 43 2.658 -0.275 7.326 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.739 -0.293 4.957 1.00 0.00 H new ATOM 0 HB3 PHE A 43 3.036 0.846 5.260 1.00 0.00 H new ATOM 0 HD1 PHE A 43 2.329 -2.521 3.843 1.00 0.00 H new ATOM 0 HD2 PHE A 43 5.026 0.772 3.992 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.608 -3.489 1.983 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.310 -0.194 2.134 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.607 -2.329 1.129 1.00 0.00 H new ATOM 567 N CYS A 44 3.190 -3.298 6.286 1.00 0.00 N ATOM 568 CA CYS A 44 2.676 -4.663 6.289 1.00 0.00 C ATOM 569 C CYS A 44 3.075 -5.391 7.569 1.00 0.00 C ATOM 570 O CYS A 44 2.387 -6.311 8.013 1.00 0.00 O ATOM 571 CB CYS A 44 3.194 -5.428 5.070 1.00 0.00 C ATOM 572 SG CYS A 44 2.138 -5.289 3.609 1.00 0.00 S ATOM 0 H CYS A 44 4.179 -3.220 6.051 1.00 0.00 H new ATOM 0 HA CYS A 44 1.588 -4.616 6.243 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.190 -5.062 4.821 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.297 -6.481 5.332 1.00 0.00 H new ATOM 0 HG CYS A 44 2.351 -4.147 3.026 1.00 0.00 H new ATOM 578 N LEU A 45 4.191 -4.974 8.156 1.00 0.00 N ATOM 579 CA LEU A 45 4.684 -5.588 9.385 1.00 0.00 C ATOM 580 C LEU A 45 3.928 -5.057 10.599 1.00 0.00 C ATOM 581 O LEU A 45 3.422 -5.828 11.413 1.00 0.00 O ATOM 582 CB LEU A 45 6.181 -5.322 9.546 1.00 0.00 C ATOM 583 CG LEU A 45 6.818 -5.831 10.840 1.00 0.00 C ATOM 584 CD1 LEU A 45 7.091 -7.324 10.749 1.00 0.00 C ATOM 585 CD2 LEU A 45 8.102 -5.070 11.138 1.00 0.00 C ATOM 0 H LEU A 45 4.772 -4.214 7.802 1.00 0.00 H new ATOM 0 HA LEU A 45 4.518 -6.663 9.318 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.703 -5.777 8.704 1.00 0.00 H new ATOM 0 HB3 LEU A 45 6.348 -4.247 9.481 1.00 0.00 H new ATOM 0 HG LEU A 45 6.119 -5.659 11.658 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.544 -7.668 11.679 1.00 0.00 H new ATOM 0 HD12 LEU A 45 6.154 -7.856 10.583 1.00 0.00 H new ATOM 0 HD13 LEU A 45 7.771 -7.520 9.920 1.00 0.00 H new ATOM 0 HD21 LEU A 45 8.541 -5.446 12.062 1.00 0.00 H new ATOM 0 HD22 LEU A 45 8.807 -5.210 10.318 1.00 0.00 H new ATOM 0 HD23 LEU A 45 7.879 -4.009 11.247 1.00 0.00 H new ATOM 597 N GLY A 46 3.854 -3.735 10.713 1.00 0.00 N ATOM 598 CA GLY A 46 3.157 -3.124 11.829 1.00 0.00 C ATOM 599 C GLY A 46 1.660 -3.359 11.776 1.00 0.00 C ATOM 600 O GLY A 46 0.977 -3.288 12.799 1.00 0.00 O ATOM 0 H GLY A 46 4.265 -3.076 10.052 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.552 -3.524 12.763 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.354 -2.052 11.833 1.00 0.00 H new ATOM 604 N CYS A 47 1.149 -3.636 10.582 1.00 0.00 N ATOM 605 CA CYS A 47 -0.278 -3.879 10.399 1.00 0.00 C ATOM 606 C CYS A 47 -0.635 -5.318 10.759 1.00 0.00 C ATOM 607 O CYS A 47 -1.518 -5.562 11.580 1.00 0.00 O ATOM 608 CB CYS A 47 -0.686 -3.586 8.955 1.00 0.00 C ATOM 609 SG CYS A 47 -1.199 -1.876 8.666 1.00 0.00 S ATOM 0 H CYS A 47 1.701 -3.698 9.726 1.00 0.00 H new ATOM 0 HA CYS A 47 -0.823 -3.211 11.065 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.152 -3.819 8.298 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.504 -4.251 8.677 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.441 -1.344 7.754 1.00 0.00 H new ATOM 615 N ALA A 48 0.058 -6.267 10.137 1.00 0.00 N ATOM 616 CA ALA A 48 -0.185 -7.681 10.391 1.00 0.00 C ATOM 617 C ALA A 48 0.431 -8.114 11.717 1.00 0.00 C ATOM 618 O ALA A 48 1.209 -7.377 12.321 1.00 0.00 O ATOM 619 CB ALA A 48 0.365 -8.525 9.251 1.00 0.00 C ATOM 0 H ALA A 48 0.792 -6.081 9.454 1.00 0.00 H new ATOM 0 HA ALA A 48 -1.263 -7.833 10.454 1.00 0.00 H new ATOM 0 HB1 ALA A 48 0.176 -9.579 9.455 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.125 -8.242 8.319 1.00 0.00 H new ATOM 0 HB3 ALA A 48 1.439 -8.360 9.161 1.00 0.00 H new ATOM 625 N ALA A 49 0.076 -9.314 12.165 1.00 0.00 N ATOM 626 CA ALA A 49 0.595 -9.846 13.419 1.00 0.00 C ATOM 627 C ALA A 49 2.120 -9.862 13.419 1.00 0.00 C ATOM 628 O ALA A 49 2.755 -9.395 14.364 1.00 0.00 O ATOM 629 CB ALA A 49 0.051 -11.245 13.665 1.00 0.00 C ATOM 0 H ALA A 49 -0.569 -9.936 11.678 1.00 0.00 H new ATOM 0 HA ALA A 49 0.264 -9.193 14.226 1.00 0.00 H new ATOM 0 HB1 ALA A 49 0.447 -11.629 14.605 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -1.037 -11.208 13.718 1.00 0.00 H new ATOM 0 HB3 ALA A 49 0.353 -11.901 12.849 1.00 0.00 H new ATOM 635 N ALA A 50 2.701 -10.404 12.354 1.00 0.00 N ATOM 636 CA ALA A 50 4.152 -10.480 12.230 1.00 0.00 C ATOM 637 C ALA A 50 4.757 -9.098 12.011 1.00 0.00 C ATOM 638 O ALA A 50 5.374 -8.530 12.913 1.00 0.00 O ATOM 639 CB ALA A 50 4.537 -11.413 11.092 1.00 0.00 C ATOM 0 H ALA A 50 2.189 -10.797 11.564 1.00 0.00 H new ATOM 0 HA ALA A 50 4.551 -10.879 13.163 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.623 -11.460 11.011 1.00 0.00 H new ATOM 0 HB2 ALA A 50 4.145 -12.410 11.291 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.120 -11.038 10.157 1.00 0.00 H new TER 645 ALA A 50