USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 310 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 NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= 0.0107 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.975 K(o=-0.96,f=-5.8!) 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 30:sc= 0.384 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.446 X(o=-0.45,f=-0.33) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.0625 K(o=-0.063,f=-1.8!) USER MOD Single : A 30 GLN : amide:sc= -0.174 X(o=-0.17,f=0) USER MOD Single : A 31 HIS : no HE2:sc= -4.38 K(o=-4.4,f=-7.9!) USER MOD Single : A 36 THR OG1 : rot -22:sc= 1.04 USER MOD Single : A 39 LYS NZ :NH3+ -159:sc= 1.24 (180deg=1.08) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -138:sc= 0.00431 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.924 18.537 -23.260 1.00 0.00 N ATOM 2 CA GLY A 1 -16.489 18.669 -23.430 1.00 0.00 C ATOM 3 C GLY A 1 -15.708 17.840 -22.429 1.00 0.00 C ATOM 4 O GLY A 1 -15.140 18.375 -21.478 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.413 19.122 -23.967 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.198 17.542 -23.385 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.191 18.852 -22.306 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.216 18.365 -24.441 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.209 19.717 -23.326 1.00 0.00 H new ATOM 8 N SER A 2 -15.682 16.528 -22.644 1.00 0.00 N ATOM 9 CA SER A 2 -14.970 15.622 -21.750 1.00 0.00 C ATOM 10 C SER A 2 -13.500 16.015 -21.636 1.00 0.00 C ATOM 11 O SER A 2 -12.681 15.650 -22.479 1.00 0.00 O ATOM 12 CB SER A 2 -15.087 14.181 -22.251 1.00 0.00 C ATOM 13 OG SER A 2 -14.721 13.258 -21.240 1.00 0.00 O ATOM 0 H SER A 2 -16.145 16.069 -23.429 1.00 0.00 H new ATOM 0 HA SER A 2 -15.425 15.694 -20.762 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.110 13.986 -22.572 1.00 0.00 H new ATOM 0 HB3 SER A 2 -14.447 14.043 -23.123 1.00 0.00 H new ATOM 0 HG SER A 2 -14.806 12.345 -21.585 1.00 0.00 H new ATOM 19 N SER A 3 -13.174 16.762 -20.586 1.00 0.00 N ATOM 20 CA SER A 3 -11.804 17.209 -20.362 1.00 0.00 C ATOM 21 C SER A 3 -11.075 16.269 -19.406 1.00 0.00 C ATOM 22 O SER A 3 -11.514 16.050 -18.278 1.00 0.00 O ATOM 23 CB SER A 3 -11.795 18.632 -19.801 1.00 0.00 C ATOM 24 OG SER A 3 -12.339 18.669 -18.493 1.00 0.00 O ATOM 0 H SER A 3 -13.840 17.070 -19.877 1.00 0.00 H new ATOM 0 HA SER A 3 -11.284 17.200 -21.320 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.774 19.013 -19.784 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.369 19.288 -20.456 1.00 0.00 H new ATOM 0 HG SER A 3 -12.171 17.814 -18.044 1.00 0.00 H new ATOM 30 N GLY A 4 -9.958 15.716 -19.868 1.00 0.00 N ATOM 31 CA GLY A 4 -9.185 14.805 -19.043 1.00 0.00 C ATOM 32 C GLY A 4 -7.825 14.497 -19.637 1.00 0.00 C ATOM 33 O GLY A 4 -7.477 13.333 -19.838 1.00 0.00 O ATOM 0 H GLY A 4 -9.574 15.882 -20.798 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.055 15.239 -18.052 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.741 13.876 -18.914 1.00 0.00 H new ATOM 37 N SER A 5 -7.054 15.542 -19.922 1.00 0.00 N ATOM 38 CA SER A 5 -5.727 15.377 -20.502 1.00 0.00 C ATOM 39 C SER A 5 -4.647 15.489 -19.430 1.00 0.00 C ATOM 40 O SER A 5 -4.604 16.461 -18.676 1.00 0.00 O ATOM 41 CB SER A 5 -5.490 16.424 -21.592 1.00 0.00 C ATOM 42 OG SER A 5 -6.301 16.173 -22.726 1.00 0.00 O ATOM 0 H SER A 5 -7.326 16.512 -19.760 1.00 0.00 H new ATOM 0 HA SER A 5 -5.673 14.383 -20.945 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.706 17.418 -21.199 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.440 16.418 -21.884 1.00 0.00 H new ATOM 0 HG SER A 5 -6.132 16.857 -23.407 1.00 0.00 H new ATOM 48 N SER A 6 -3.778 14.485 -19.367 1.00 0.00 N ATOM 49 CA SER A 6 -2.700 14.468 -18.385 1.00 0.00 C ATOM 50 C SER A 6 -1.926 15.782 -18.405 1.00 0.00 C ATOM 51 O SER A 6 -1.845 16.483 -17.397 1.00 0.00 O ATOM 52 CB SER A 6 -1.751 13.299 -18.659 1.00 0.00 C ATOM 53 OG SER A 6 -2.463 12.079 -18.770 1.00 0.00 O ATOM 0 H SER A 6 -3.799 13.673 -19.984 1.00 0.00 H new ATOM 0 HA SER A 6 -3.143 14.343 -17.397 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.196 13.485 -19.579 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.019 13.225 -17.855 1.00 0.00 H new ATOM 0 HG SER A 6 -1.834 11.348 -18.947 1.00 0.00 H new ATOM 59 N GLY A 7 -1.357 16.109 -19.561 1.00 0.00 N ATOM 60 CA GLY A 7 -0.596 17.338 -19.692 1.00 0.00 C ATOM 61 C GLY A 7 0.787 17.232 -19.080 1.00 0.00 C ATOM 62 O GLY A 7 1.786 17.156 -19.795 1.00 0.00 O ATOM 0 H GLY A 7 -1.409 15.545 -20.409 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.504 17.594 -20.748 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.141 18.152 -19.213 1.00 0.00 H new ATOM 66 N HIS A 8 0.845 17.228 -17.752 1.00 0.00 N ATOM 67 CA HIS A 8 2.117 17.132 -17.043 1.00 0.00 C ATOM 68 C HIS A 8 2.218 15.811 -16.286 1.00 0.00 C ATOM 69 O HIS A 8 3.195 15.077 -16.426 1.00 0.00 O ATOM 70 CB HIS A 8 2.274 18.303 -16.073 1.00 0.00 C ATOM 71 CG HIS A 8 2.277 19.641 -16.745 1.00 0.00 C ATOM 72 ND1 HIS A 8 3.354 20.122 -17.459 1.00 0.00 N ATOM 73 CD2 HIS A 8 1.325 20.602 -16.810 1.00 0.00 C ATOM 74 CE1 HIS A 8 3.066 21.321 -17.933 1.00 0.00 C ATOM 75 NE2 HIS A 8 1.840 21.635 -17.554 1.00 0.00 N ATOM 0 H HIS A 8 0.027 17.290 -17.145 1.00 0.00 H new ATOM 0 HA HIS A 8 2.920 17.171 -17.780 1.00 0.00 H new ATOM 0 HB2 HIS A 8 1.463 18.273 -15.346 1.00 0.00 H new ATOM 0 HB3 HIS A 8 3.204 18.182 -15.518 1.00 0.00 H new ATOM 0 HD2 HIS A 8 0.344 20.563 -16.361 1.00 0.00 H new ATOM 0 HE1 HIS A 8 3.721 21.939 -18.529 1.00 0.00 H new ATOM 0 HE2 HIS A 8 1.355 22.504 -17.778 1.00 0.00 H new ATOM 83 N GLY A 9 1.200 15.516 -15.482 1.00 0.00 N ATOM 84 CA GLY A 9 1.195 14.285 -14.714 1.00 0.00 C ATOM 85 C GLY A 9 0.688 14.486 -13.299 1.00 0.00 C ATOM 86 O GLY A 9 -0.270 15.224 -13.077 1.00 0.00 O ATOM 0 H GLY A 9 0.380 16.107 -15.349 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.571 13.548 -15.219 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.205 13.877 -14.680 1.00 0.00 H new ATOM 90 N GLU A 10 1.333 13.826 -12.342 1.00 0.00 N ATOM 91 CA GLU A 10 0.939 13.935 -10.942 1.00 0.00 C ATOM 92 C GLU A 10 1.920 13.190 -10.042 1.00 0.00 C ATOM 93 O GLU A 10 2.418 12.122 -10.398 1.00 0.00 O ATOM 94 CB GLU A 10 -0.474 13.383 -10.742 1.00 0.00 C ATOM 95 CG GLU A 10 -0.730 12.861 -9.339 1.00 0.00 C ATOM 96 CD GLU A 10 -2.187 12.971 -8.932 1.00 0.00 C ATOM 97 OE1 GLU A 10 -3.058 12.888 -9.823 1.00 0.00 O ATOM 98 OE2 GLU A 10 -2.456 13.141 -7.725 1.00 0.00 O ATOM 0 H GLU A 10 2.129 13.211 -12.510 1.00 0.00 H new ATOM 0 HA GLU A 10 0.951 14.990 -10.669 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.197 14.168 -10.966 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.645 12.578 -11.457 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.418 11.818 -9.281 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.116 13.417 -8.631 1.00 0.00 H new ATOM 105 N ARG A 11 2.194 13.763 -8.874 1.00 0.00 N ATOM 106 CA ARG A 11 3.117 13.155 -7.923 1.00 0.00 C ATOM 107 C ARG A 11 2.445 12.952 -6.568 1.00 0.00 C ATOM 108 O ARG A 11 1.757 13.839 -6.066 1.00 0.00 O ATOM 109 CB ARG A 11 4.364 14.026 -7.761 1.00 0.00 C ATOM 110 CG ARG A 11 5.465 13.368 -6.946 1.00 0.00 C ATOM 111 CD ARG A 11 6.670 14.283 -6.797 1.00 0.00 C ATOM 112 NE ARG A 11 6.435 15.342 -5.819 1.00 0.00 N ATOM 113 CZ ARG A 11 7.276 16.350 -5.610 1.00 0.00 C ATOM 114 NH1 ARG A 11 8.400 16.434 -6.307 1.00 0.00 N ATOM 115 NH2 ARG A 11 6.992 17.275 -4.703 1.00 0.00 N ATOM 0 H ARG A 11 1.790 14.647 -8.564 1.00 0.00 H new ATOM 0 HA ARG A 11 3.412 12.181 -8.313 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.754 14.275 -8.748 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.082 14.964 -7.284 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.082 13.106 -5.960 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.770 12.439 -7.427 1.00 0.00 H new ATOM 0 HD2 ARG A 11 7.536 13.695 -6.494 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.909 14.728 -7.763 1.00 0.00 H new ATOM 0 HE ARG A 11 5.579 15.306 -5.266 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.621 15.724 -7.005 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.044 17.208 -6.145 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.128 17.213 -4.165 1.00 0.00 H new ATOM 0 HH22 ARG A 11 7.638 18.048 -4.543 1.00 0.00 H new ATOM 129 N GLY A 12 2.651 11.777 -5.981 1.00 0.00 N ATOM 130 CA GLY A 12 2.059 11.478 -4.690 1.00 0.00 C ATOM 131 C GLY A 12 1.497 10.072 -4.621 1.00 0.00 C ATOM 132 O GLY A 12 1.727 9.259 -5.517 1.00 0.00 O ATOM 0 H GLY A 12 3.217 11.027 -6.377 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.811 11.604 -3.911 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.264 12.194 -4.484 1.00 0.00 H new ATOM 136 N HIS A 13 0.759 9.783 -3.553 1.00 0.00 N ATOM 137 CA HIS A 13 0.164 8.464 -3.370 1.00 0.00 C ATOM 138 C HIS A 13 -1.183 8.570 -2.661 1.00 0.00 C ATOM 139 O HIS A 13 -1.256 8.993 -1.507 1.00 0.00 O ATOM 140 CB HIS A 13 1.105 7.563 -2.570 1.00 0.00 C ATOM 141 CG HIS A 13 2.434 7.351 -3.228 1.00 0.00 C ATOM 142 ND1 HIS A 13 2.677 6.328 -4.120 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.595 8.039 -3.120 1.00 0.00 C ATOM 144 CE1 HIS A 13 3.931 6.395 -4.531 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.509 7.425 -3.939 1.00 0.00 N ATOM 0 H HIS A 13 0.559 10.444 -2.802 1.00 0.00 H new ATOM 0 HA HIS A 13 0.003 8.025 -4.355 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.263 8.000 -1.584 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.626 6.596 -2.417 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.769 8.909 -2.504 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.403 5.722 -5.232 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.478 7.717 -4.070 1.00 0.00 H new ATOM 153 N ARG A 14 -2.246 8.184 -3.360 1.00 0.00 N ATOM 154 CA ARG A 14 -3.590 8.238 -2.798 1.00 0.00 C ATOM 155 C ARG A 14 -4.012 6.871 -2.267 1.00 0.00 C ATOM 156 O ARG A 14 -3.737 5.841 -2.884 1.00 0.00 O ATOM 157 CB ARG A 14 -4.588 8.718 -3.853 1.00 0.00 C ATOM 158 CG ARG A 14 -6.020 8.793 -3.347 1.00 0.00 C ATOM 159 CD ARG A 14 -7.020 8.659 -4.485 1.00 0.00 C ATOM 160 NE ARG A 14 -6.998 9.819 -5.372 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.586 9.845 -6.563 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.238 8.779 -7.007 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.522 10.938 -7.312 1.00 0.00 N ATOM 0 H ARG A 14 -2.202 7.831 -4.316 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.582 8.944 -1.968 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.284 9.703 -4.207 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.549 8.046 -4.710 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.191 8.003 -2.616 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.176 9.742 -2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.798 7.759 -5.059 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.022 8.536 -4.074 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.504 10.655 -5.060 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.289 7.937 -6.434 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.689 8.801 -7.922 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.021 11.760 -6.974 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.974 10.957 -8.226 1.00 0.00 H new ATOM 177 N CYS A 15 -4.682 6.869 -1.119 1.00 0.00 N ATOM 178 CA CYS A 15 -5.141 5.630 -0.503 1.00 0.00 C ATOM 179 C CYS A 15 -6.478 5.192 -1.094 1.00 0.00 C ATOM 180 O CYS A 15 -7.225 6.007 -1.637 1.00 0.00 O ATOM 181 CB CYS A 15 -5.274 5.806 1.011 1.00 0.00 C ATOM 182 SG CYS A 15 -5.978 4.362 1.869 1.00 0.00 S ATOM 0 H CYS A 15 -4.919 7.712 -0.597 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.401 4.856 -0.708 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.290 6.019 1.429 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.901 6.675 1.211 1.00 0.00 H new ATOM 187 N SER A 16 -6.774 3.901 -0.984 1.00 0.00 N ATOM 188 CA SER A 16 -8.019 3.354 -1.510 1.00 0.00 C ATOM 189 C SER A 16 -8.982 3.009 -0.378 1.00 0.00 C ATOM 190 O SER A 16 -10.199 3.101 -0.534 1.00 0.00 O ATOM 191 CB SER A 16 -7.738 2.109 -2.354 1.00 0.00 C ATOM 192 OG SER A 16 -8.862 1.764 -3.144 1.00 0.00 O ATOM 0 H SER A 16 -6.168 3.214 -0.535 1.00 0.00 H new ATOM 0 HA SER A 16 -8.483 4.113 -2.140 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.878 2.290 -2.999 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.478 1.275 -1.702 1.00 0.00 H new ATOM 0 HG SER A 16 -8.656 0.966 -3.675 1.00 0.00 H new ATOM 198 N ASP A 17 -8.426 2.610 0.761 1.00 0.00 N ATOM 199 CA ASP A 17 -9.234 2.251 1.921 1.00 0.00 C ATOM 200 C ASP A 17 -10.114 3.420 2.353 1.00 0.00 C ATOM 201 O ASP A 17 -11.334 3.289 2.454 1.00 0.00 O ATOM 202 CB ASP A 17 -8.336 1.817 3.080 1.00 0.00 C ATOM 203 CG ASP A 17 -9.023 0.834 4.007 1.00 0.00 C ATOM 204 OD1 ASP A 17 -9.830 1.278 4.851 1.00 0.00 O ATOM 205 OD2 ASP A 17 -8.753 -0.380 3.890 1.00 0.00 O ATOM 0 H ASP A 17 -7.420 2.527 0.906 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.879 1.418 1.640 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.428 1.363 2.682 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.031 2.696 3.648 1.00 0.00 H new ATOM 210 N CYS A 18 -9.486 4.563 2.609 1.00 0.00 N ATOM 211 CA CYS A 18 -10.211 5.756 3.032 1.00 0.00 C ATOM 212 C CYS A 18 -10.354 6.744 1.878 1.00 0.00 C ATOM 213 O CYS A 18 -11.428 7.300 1.652 1.00 0.00 O ATOM 214 CB CYS A 18 -9.492 6.426 4.205 1.00 0.00 C ATOM 215 SG CYS A 18 -7.733 6.784 3.891 1.00 0.00 S ATOM 0 H CYS A 18 -8.477 4.688 2.531 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.207 5.451 3.351 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.004 7.357 4.447 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.570 5.782 5.081 1.00 0.00 H new ATOM 220 N GLY A 19 -9.262 6.956 1.149 1.00 0.00 N ATOM 221 CA GLY A 19 -9.287 7.876 0.027 1.00 0.00 C ATOM 222 C GLY A 19 -8.547 9.166 0.319 1.00 0.00 C ATOM 223 O GLY A 19 -9.022 10.253 -0.013 1.00 0.00 O ATOM 0 H GLY A 19 -8.361 6.507 1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.842 7.394 -0.844 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.322 8.104 -0.229 1.00 0.00 H new ATOM 227 N LYS A 20 -7.379 9.049 0.942 1.00 0.00 N ATOM 228 CA LYS A 20 -6.571 10.214 1.280 1.00 0.00 C ATOM 229 C LYS A 20 -5.481 10.441 0.238 1.00 0.00 C ATOM 230 O LYS A 20 -5.387 9.707 -0.746 1.00 0.00 O ATOM 231 CB LYS A 20 -5.940 10.039 2.664 1.00 0.00 C ATOM 232 CG LYS A 20 -6.788 10.596 3.794 1.00 0.00 C ATOM 233 CD LYS A 20 -6.114 10.407 5.142 1.00 0.00 C ATOM 234 CE LYS A 20 -5.223 11.589 5.491 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.661 11.473 6.865 1.00 0.00 N ATOM 0 H LYS A 20 -6.971 8.158 1.223 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.224 11.086 1.293 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.764 8.978 2.842 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.967 10.530 2.675 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.972 11.657 3.624 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.759 10.101 3.799 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.873 10.281 5.915 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.519 9.494 5.128 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.408 11.655 4.770 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.796 12.512 5.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.060 12.298 7.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.438 11.435 7.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.093 10.605 6.935 1.00 0.00 H new ATOM 249 N PHE A 21 -4.658 11.461 0.460 1.00 0.00 N ATOM 250 CA PHE A 21 -3.574 11.783 -0.460 1.00 0.00 C ATOM 251 C PHE A 21 -2.276 12.042 0.299 1.00 0.00 C ATOM 252 O PHE A 21 -2.292 12.479 1.450 1.00 0.00 O ATOM 253 CB PHE A 21 -3.939 13.008 -1.302 1.00 0.00 C ATOM 254 CG PHE A 21 -2.991 13.256 -2.440 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.099 12.536 -3.619 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.991 14.210 -2.331 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.229 12.763 -4.669 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.118 14.441 -3.378 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.237 13.716 -4.547 1.00 0.00 C ATOM 0 H PHE A 21 -4.722 12.079 1.269 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.424 10.928 -1.120 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.946 12.879 -1.700 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.961 13.888 -0.659 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.872 11.789 -3.719 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.893 14.779 -1.418 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.325 12.196 -5.583 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.344 15.188 -3.282 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.555 13.894 -5.365 1.00 0.00 H new ATOM 269 N PHE A 22 -1.151 11.769 -0.354 1.00 0.00 N ATOM 270 CA PHE A 22 0.157 11.970 0.258 1.00 0.00 C ATOM 271 C PHE A 22 1.198 12.345 -0.793 1.00 0.00 C ATOM 272 O PHE A 22 0.975 12.174 -1.992 1.00 0.00 O ATOM 273 CB PHE A 22 0.597 10.705 0.999 1.00 0.00 C ATOM 274 CG PHE A 22 -0.390 10.242 2.032 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.639 9.774 1.655 1.00 0.00 C ATOM 276 CD2 PHE A 22 -0.069 10.273 3.379 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.549 9.347 2.603 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.976 9.848 4.332 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.217 9.383 3.943 1.00 0.00 C ATOM 0 H PHE A 22 -1.119 11.408 -1.307 1.00 0.00 H new ATOM 0 HA PHE A 22 0.074 12.790 0.971 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.755 9.906 0.275 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.556 10.892 1.482 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.904 9.743 0.608 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.901 10.633 3.688 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.519 8.985 2.296 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.714 9.880 5.379 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.926 9.048 4.685 1.00 0.00 H new ATOM 289 N LEU A 23 2.334 12.858 -0.335 1.00 0.00 N ATOM 290 CA LEU A 23 3.410 13.259 -1.234 1.00 0.00 C ATOM 291 C LEU A 23 4.655 12.408 -1.007 1.00 0.00 C ATOM 292 O LEU A 23 5.396 12.112 -1.944 1.00 0.00 O ATOM 293 CB LEU A 23 3.746 14.738 -1.033 1.00 0.00 C ATOM 294 CG LEU A 23 2.703 15.737 -1.536 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.596 15.679 -3.052 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.351 15.465 -0.893 1.00 0.00 C ATOM 0 H LEU A 23 2.534 13.006 0.654 1.00 0.00 H new ATOM 0 HA LEU A 23 3.069 13.106 -2.258 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.904 14.913 0.031 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.691 14.947 -1.534 1.00 0.00 H new ATOM 0 HG LEU A 23 3.022 16.740 -1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.849 16.397 -3.392 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.562 15.923 -3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.300 14.675 -3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.621 16.185 -1.262 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.025 14.456 -1.145 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.437 15.559 0.190 1.00 0.00 H new ATOM 308 N GLN A 24 4.878 12.016 0.244 1.00 0.00 N ATOM 309 CA GLN A 24 6.033 11.198 0.593 1.00 0.00 C ATOM 310 C GLN A 24 5.638 9.731 0.735 1.00 0.00 C ATOM 311 O GLN A 24 4.821 9.378 1.585 1.00 0.00 O ATOM 312 CB GLN A 24 6.663 11.697 1.895 1.00 0.00 C ATOM 313 CG GLN A 24 7.034 13.170 1.866 1.00 0.00 C ATOM 314 CD GLN A 24 8.391 13.418 1.236 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.103 12.479 0.880 1.00 0.00 O ATOM 316 NE2 GLN A 24 8.756 14.687 1.096 1.00 0.00 N ATOM 0 H GLN A 24 4.274 12.252 1.032 1.00 0.00 H new ATOM 0 HA GLN A 24 6.763 11.283 -0.212 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.967 11.522 2.716 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.557 11.110 2.105 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.274 13.721 1.312 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.033 13.561 2.883 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.134 15.434 1.405 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.659 14.915 0.679 1.00 0.00 H new ATOM 325 N ALA A 25 6.223 8.882 -0.103 1.00 0.00 N ATOM 326 CA ALA A 25 5.934 7.454 -0.070 1.00 0.00 C ATOM 327 C ALA A 25 5.874 6.939 1.364 1.00 0.00 C ATOM 328 O ALA A 25 4.854 6.406 1.800 1.00 0.00 O ATOM 329 CB ALA A 25 6.978 6.685 -0.866 1.00 0.00 C ATOM 0 H ALA A 25 6.900 9.159 -0.814 1.00 0.00 H new ATOM 0 HA ALA A 25 4.957 7.296 -0.526 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.749 5.620 -0.832 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.970 7.025 -1.901 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.964 6.858 -0.435 1.00 0.00 H new ATOM 335 N SER A 26 6.974 7.102 2.092 1.00 0.00 N ATOM 336 CA SER A 26 7.048 6.649 3.477 1.00 0.00 C ATOM 337 C SER A 26 5.773 7.009 4.235 1.00 0.00 C ATOM 338 O SER A 26 5.143 6.151 4.852 1.00 0.00 O ATOM 339 CB SER A 26 8.261 7.268 4.174 1.00 0.00 C ATOM 340 OG SER A 26 8.584 8.528 3.612 1.00 0.00 O ATOM 0 H SER A 26 7.826 7.544 1.747 1.00 0.00 H new ATOM 0 HA SER A 26 7.154 5.564 3.474 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.053 7.383 5.238 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.116 6.597 4.087 1.00 0.00 H new ATOM 0 HG SER A 26 9.361 8.903 4.076 1.00 0.00 H new ATOM 346 N ASN A 27 5.400 8.283 4.182 1.00 0.00 N ATOM 347 CA ASN A 27 4.202 8.758 4.864 1.00 0.00 C ATOM 348 C ASN A 27 2.963 8.022 4.361 1.00 0.00 C ATOM 349 O ASN A 27 2.026 7.773 5.120 1.00 0.00 O ATOM 350 CB ASN A 27 4.034 10.264 4.655 1.00 0.00 C ATOM 351 CG ASN A 27 5.223 11.055 5.165 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.369 10.622 5.043 1.00 0.00 O ATOM 353 ND2 ASN A 27 4.955 12.221 5.742 1.00 0.00 N ATOM 0 H ASN A 27 5.910 9.005 3.674 1.00 0.00 H new ATOM 0 HA ASN A 27 4.316 8.557 5.929 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.894 10.467 3.593 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.131 10.600 5.165 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.715 12.797 6.105 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.990 12.541 5.822 1.00 0.00 H new ATOM 360 N PHE A 28 2.966 7.677 3.078 1.00 0.00 N ATOM 361 CA PHE A 28 1.843 6.971 2.473 1.00 0.00 C ATOM 362 C PHE A 28 1.800 5.518 2.940 1.00 0.00 C ATOM 363 O PHE A 28 0.729 4.919 3.038 1.00 0.00 O ATOM 364 CB PHE A 28 1.941 7.025 0.947 1.00 0.00 C ATOM 365 CG PHE A 28 1.022 6.061 0.253 1.00 0.00 C ATOM 366 CD1 PHE A 28 1.440 4.774 -0.042 1.00 0.00 C ATOM 367 CD2 PHE A 28 -0.261 6.443 -0.105 1.00 0.00 C ATOM 368 CE1 PHE A 28 0.597 3.885 -0.680 1.00 0.00 C ATOM 369 CE2 PHE A 28 -1.110 5.558 -0.743 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.680 4.277 -1.032 1.00 0.00 C ATOM 0 H PHE A 28 3.734 7.875 2.437 1.00 0.00 H new ATOM 0 HA PHE A 28 0.923 7.464 2.788 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.713 8.037 0.612 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.968 6.814 0.649 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.437 4.462 0.230 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.602 7.444 0.117 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.936 2.884 -0.903 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.108 5.867 -1.015 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.341 3.584 -1.532 1.00 0.00 H new ATOM 380 N ILE A 29 2.971 4.960 3.225 1.00 0.00 N ATOM 381 CA ILE A 29 3.067 3.579 3.682 1.00 0.00 C ATOM 382 C ILE A 29 2.574 3.439 5.118 1.00 0.00 C ATOM 383 O ILE A 29 1.749 2.577 5.419 1.00 0.00 O ATOM 384 CB ILE A 29 4.513 3.056 3.594 1.00 0.00 C ATOM 385 CG1 ILE A 29 5.036 3.174 2.161 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.585 1.614 4.073 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.481 2.754 2.007 1.00 0.00 C ATOM 0 H ILE A 29 3.866 5.442 3.148 1.00 0.00 H new ATOM 0 HA ILE A 29 2.434 2.984 3.024 1.00 0.00 H new ATOM 0 HB ILE A 29 5.143 3.665 4.242 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.417 2.562 1.506 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.929 4.206 1.828 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.613 1.259 4.005 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.250 1.557 5.109 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.944 0.991 3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.783 2.864 0.965 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.112 3.382 2.636 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.591 1.712 2.308 1.00 0.00 H new ATOM 399 N GLN A 30 3.085 4.293 5.999 1.00 0.00 N ATOM 400 CA GLN A 30 2.695 4.265 7.404 1.00 0.00 C ATOM 401 C GLN A 30 1.217 4.606 7.565 1.00 0.00 C ATOM 402 O GLN A 30 0.673 4.548 8.669 1.00 0.00 O ATOM 403 CB GLN A 30 3.548 5.245 8.211 1.00 0.00 C ATOM 404 CG GLN A 30 5.030 5.176 7.881 1.00 0.00 C ATOM 405 CD GLN A 30 5.905 5.635 9.031 1.00 0.00 C ATOM 406 OE1 GLN A 30 6.650 6.608 8.910 1.00 0.00 O ATOM 407 NE2 GLN A 30 5.821 4.934 10.156 1.00 0.00 N ATOM 0 H GLN A 30 3.769 5.012 5.765 1.00 0.00 H new ATOM 0 HA GLN A 30 2.859 3.256 7.781 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.191 6.259 8.030 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.411 5.043 9.273 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.292 4.152 7.616 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.233 5.793 7.006 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.190 4.134 10.213 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.387 5.195 10.963 1.00 0.00 H new ATOM 416 N HIS A 31 0.572 4.961 6.459 1.00 0.00 N ATOM 417 CA HIS A 31 -0.844 5.311 6.478 1.00 0.00 C ATOM 418 C HIS A 31 -1.704 4.116 6.079 1.00 0.00 C ATOM 419 O HIS A 31 -2.797 3.921 6.611 1.00 0.00 O ATOM 420 CB HIS A 31 -1.113 6.485 5.536 1.00 0.00 C ATOM 421 CG HIS A 31 -2.532 6.560 5.063 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.541 7.144 5.800 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.109 6.122 3.919 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.677 7.060 5.130 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.442 6.444 3.986 1.00 0.00 N ATOM 0 H HIS A 31 1.007 5.014 5.538 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.108 5.603 7.495 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.859 7.415 6.045 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.454 6.405 4.671 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.428 7.573 6.718 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.613 5.614 3.105 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.635 7.432 5.462 1.00 0.00 H new ATOM 433 N ARG A 32 -1.205 3.320 5.139 1.00 0.00 N ATOM 434 CA ARG A 32 -1.929 2.146 4.668 1.00 0.00 C ATOM 435 C ARG A 32 -2.003 1.080 5.757 1.00 0.00 C ATOM 436 O ARG A 32 -2.761 0.116 5.645 1.00 0.00 O ATOM 437 CB ARG A 32 -1.253 1.570 3.422 1.00 0.00 C ATOM 438 CG ARG A 32 -1.123 2.569 2.284 1.00 0.00 C ATOM 439 CD ARG A 32 -2.330 2.521 1.359 1.00 0.00 C ATOM 440 NE ARG A 32 -2.460 1.226 0.696 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.226 1.020 -0.369 1.00 0.00 C ATOM 442 NH1 ARG A 32 -3.926 2.018 -0.890 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.293 -0.187 -0.917 1.00 0.00 N ATOM 0 H ARG A 32 -0.302 3.467 4.689 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.944 2.453 4.414 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.261 1.208 3.692 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.823 0.708 3.075 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.015 3.574 2.691 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.218 2.357 1.714 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.234 2.727 1.932 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.242 3.306 0.608 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.934 0.437 1.071 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.877 2.947 -0.473 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.513 1.856 -1.708 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.756 -0.958 -0.520 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.882 -0.344 -1.735 1.00 0.00 H new ATOM 457 N ARG A 33 -1.212 1.260 6.810 1.00 0.00 N ATOM 458 CA ARG A 33 -1.188 0.314 7.918 1.00 0.00 C ATOM 459 C ARG A 33 -2.441 0.450 8.777 1.00 0.00 C ATOM 460 O ARG A 33 -3.038 -0.548 9.185 1.00 0.00 O ATOM 461 CB ARG A 33 0.059 0.534 8.778 1.00 0.00 C ATOM 462 CG ARG A 33 1.101 1.426 8.122 1.00 0.00 C ATOM 463 CD ARG A 33 2.504 1.088 8.602 1.00 0.00 C ATOM 464 NE ARG A 33 2.880 1.863 9.781 1.00 0.00 N ATOM 465 CZ ARG A 33 3.943 1.592 10.530 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.730 0.570 10.224 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.220 2.344 11.588 1.00 0.00 N ATOM 0 H ARG A 33 -0.579 2.053 6.919 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.161 -0.693 7.502 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.239 0.976 9.729 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.510 -0.432 9.003 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.049 1.313 7.039 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.880 2.470 8.345 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.562 0.024 8.834 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.217 1.279 7.800 1.00 0.00 H new ATOM 0 HE ARG A 33 2.294 2.656 10.044 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.520 -0.010 9.412 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.546 0.364 10.801 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.616 3.131 11.827 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.036 2.135 12.163 1.00 0.00 H new ATOM 481 N ILE A 34 -2.835 1.689 9.049 1.00 0.00 N ATOM 482 CA ILE A 34 -4.017 1.955 9.859 1.00 0.00 C ATOM 483 C ILE A 34 -5.164 1.023 9.480 1.00 0.00 C ATOM 484 O ILE A 34 -5.941 0.598 10.335 1.00 0.00 O ATOM 485 CB ILE A 34 -4.486 3.414 9.709 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.349 3.570 8.455 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.289 4.352 9.654 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.917 4.961 8.281 1.00 0.00 C ATOM 0 H ILE A 34 -2.353 2.525 8.720 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.735 1.778 10.897 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.090 3.677 10.578 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.751 3.318 7.579 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.170 2.854 8.497 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.637 5.380 9.548 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.710 4.258 10.573 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.661 4.091 8.802 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.517 4.998 7.372 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.542 5.209 9.139 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.101 5.680 8.206 1.00 0.00 H new ATOM 500 N HIS A 35 -5.262 0.709 8.192 1.00 0.00 N ATOM 501 CA HIS A 35 -6.313 -0.176 7.700 1.00 0.00 C ATOM 502 C HIS A 35 -5.946 -1.638 7.933 1.00 0.00 C ATOM 503 O HIS A 35 -6.819 -2.492 8.084 1.00 0.00 O ATOM 504 CB HIS A 35 -6.558 0.070 6.211 1.00 0.00 C ATOM 505 CG HIS A 35 -6.625 1.521 5.846 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.668 2.343 6.217 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.769 2.296 5.140 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.452 3.561 5.753 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.306 3.560 5.097 1.00 0.00 N ATOM 0 H HIS A 35 -4.628 1.053 7.471 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.227 0.042 8.253 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.762 -0.404 5.637 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.491 -0.413 5.920 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.479 2.056 6.764 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.838 1.980 4.694 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.102 4.413 5.887 1.00 0.00 H new ATOM 517 N THR A 36 -4.647 -1.920 7.960 1.00 0.00 N ATOM 518 CA THR A 36 -4.164 -3.279 8.172 1.00 0.00 C ATOM 519 C THR A 36 -4.456 -3.750 9.592 1.00 0.00 C ATOM 520 O THR A 36 -5.131 -3.064 10.358 1.00 0.00 O ATOM 521 CB THR A 36 -2.650 -3.384 7.910 1.00 0.00 C ATOM 522 OG1 THR A 36 -1.924 -2.723 8.952 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.290 -2.770 6.565 1.00 0.00 C ATOM 0 H THR A 36 -3.910 -1.225 7.838 1.00 0.00 H new ATOM 0 HA THR A 36 -4.693 -3.917 7.464 1.00 0.00 H new ATOM 0 HB THR A 36 -2.379 -4.440 7.894 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.506 -2.068 9.392 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.216 -2.856 6.402 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.821 -3.296 5.771 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.575 -1.718 6.557 1.00 0.00 H new ATOM 531 N GLY A 37 -3.941 -4.926 9.938 1.00 0.00 N ATOM 532 CA GLY A 37 -4.158 -5.469 11.267 1.00 0.00 C ATOM 533 C GLY A 37 -5.009 -6.723 11.249 1.00 0.00 C ATOM 534 O GLY A 37 -5.232 -7.314 10.193 1.00 0.00 O ATOM 0 H GLY A 37 -3.378 -5.512 9.322 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.195 -5.694 11.726 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.640 -4.715 11.890 1.00 0.00 H new ATOM 538 N GLU A 38 -5.485 -7.130 12.422 1.00 0.00 N ATOM 539 CA GLU A 38 -6.314 -8.324 12.536 1.00 0.00 C ATOM 540 C GLU A 38 -7.792 -7.976 12.385 1.00 0.00 C ATOM 541 O GLU A 38 -8.423 -7.475 13.317 1.00 0.00 O ATOM 542 CB GLU A 38 -6.076 -9.011 13.883 1.00 0.00 C ATOM 543 CG GLU A 38 -7.049 -10.141 14.170 1.00 0.00 C ATOM 544 CD GLU A 38 -6.820 -10.777 15.527 1.00 0.00 C ATOM 545 OE1 GLU A 38 -5.744 -11.377 15.729 1.00 0.00 O ATOM 546 OE2 GLU A 38 -7.719 -10.674 16.389 1.00 0.00 O ATOM 0 H GLU A 38 -5.311 -6.651 13.305 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.035 -9.007 11.734 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.059 -9.403 13.906 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.150 -8.269 14.678 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -8.069 -9.759 14.119 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.955 -10.902 13.396 1.00 0.00 H new ATOM 553 N LYS A 39 -8.340 -8.243 11.205 1.00 0.00 N ATOM 554 CA LYS A 39 -9.743 -7.960 10.930 1.00 0.00 C ATOM 555 C LYS A 39 -10.524 -9.250 10.700 1.00 0.00 C ATOM 556 O LYS A 39 -9.974 -10.272 10.289 1.00 0.00 O ATOM 557 CB LYS A 39 -9.871 -7.050 9.706 1.00 0.00 C ATOM 558 CG LYS A 39 -9.836 -5.569 10.042 1.00 0.00 C ATOM 559 CD LYS A 39 -8.430 -5.108 10.387 1.00 0.00 C ATOM 560 CE LYS A 39 -8.451 -3.889 11.296 1.00 0.00 C ATOM 561 NZ LYS A 39 -7.200 -3.773 12.096 1.00 0.00 N ATOM 0 H LYS A 39 -7.833 -8.656 10.422 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.162 -7.452 11.799 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.063 -7.275 9.010 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -10.806 -7.275 9.192 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -10.211 -4.994 9.195 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -10.501 -5.370 10.882 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.890 -5.919 10.876 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.889 -4.871 9.471 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -8.582 -2.990 10.695 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -9.307 -3.951 11.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.375 -3.177 12.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.896 -4.719 12.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.454 -3.342 11.513 1.00 0.00 H new ATOM 575 N PRO A 40 -11.837 -9.204 10.971 1.00 0.00 N ATOM 576 CA PRO A 40 -12.721 -10.361 10.800 1.00 0.00 C ATOM 577 C PRO A 40 -12.936 -10.713 9.332 1.00 0.00 C ATOM 578 O PRO A 40 -13.026 -9.831 8.478 1.00 0.00 O ATOM 579 CB PRO A 40 -14.034 -9.901 11.437 1.00 0.00 C ATOM 580 CG PRO A 40 -14.004 -8.415 11.336 1.00 0.00 C ATOM 581 CD PRO A 40 -12.559 -8.020 11.465 1.00 0.00 C ATOM 0 HA PRO A 40 -12.305 -11.262 11.251 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -14.895 -10.316 10.913 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.106 -10.226 12.475 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.417 -8.080 10.384 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -14.605 -7.958 12.122 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -12.330 -7.134 10.873 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -12.296 -7.790 12.498 1.00 0.00 H new ATOM 589 N SER A 41 -13.019 -12.009 9.045 1.00 0.00 N ATOM 590 CA SER A 41 -13.221 -12.478 7.679 1.00 0.00 C ATOM 591 C SER A 41 -14.554 -11.983 7.126 1.00 0.00 C ATOM 592 O SER A 41 -15.617 -12.312 7.650 1.00 0.00 O ATOM 593 CB SER A 41 -13.171 -14.006 7.630 1.00 0.00 C ATOM 594 OG SER A 41 -13.117 -14.472 6.292 1.00 0.00 O ATOM 0 H SER A 41 -12.949 -12.752 9.740 1.00 0.00 H new ATOM 0 HA SER A 41 -12.419 -12.075 7.060 1.00 0.00 H new ATOM 0 HB2 SER A 41 -12.299 -14.362 8.178 1.00 0.00 H new ATOM 0 HB3 SER A 41 -14.049 -14.418 8.127 1.00 0.00 H new ATOM 0 HG SER A 41 -13.084 -15.451 6.288 1.00 0.00 H new ATOM 600 N GLY A 42 -14.487 -11.189 6.061 1.00 0.00 N ATOM 601 CA GLY A 42 -15.695 -10.660 5.454 1.00 0.00 C ATOM 602 C GLY A 42 -15.623 -9.163 5.228 1.00 0.00 C ATOM 603 O GLY A 42 -15.215 -8.692 4.166 1.00 0.00 O ATOM 0 H GLY A 42 -13.619 -10.903 5.608 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -15.868 -11.160 4.501 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -16.548 -10.887 6.093 1.00 0.00 H new ATOM 607 N PRO A 43 -16.028 -8.388 6.245 1.00 0.00 N ATOM 608 CA PRO A 43 -16.018 -6.923 6.176 1.00 0.00 C ATOM 609 C PRO A 43 -14.604 -6.352 6.176 1.00 0.00 C ATOM 610 O PRO A 43 -14.054 -6.030 7.229 1.00 0.00 O ATOM 611 CB PRO A 43 -16.764 -6.504 7.446 1.00 0.00 C ATOM 612 CG PRO A 43 -16.574 -7.641 8.390 1.00 0.00 C ATOM 613 CD PRO A 43 -16.526 -8.880 7.540 1.00 0.00 C ATOM 0 HA PRO A 43 -16.473 -6.555 5.256 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -16.360 -5.578 7.855 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -17.821 -6.329 7.245 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -15.653 -7.524 8.962 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -17.392 -7.692 9.109 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -15.863 -9.633 7.965 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -17.510 -9.339 7.444 1.00 0.00 H new ATOM 621 N SER A 44 -14.021 -6.230 4.988 1.00 0.00 N ATOM 622 CA SER A 44 -12.669 -5.701 4.851 1.00 0.00 C ATOM 623 C SER A 44 -12.294 -5.541 3.381 1.00 0.00 C ATOM 624 O SER A 44 -12.952 -6.092 2.498 1.00 0.00 O ATOM 625 CB SER A 44 -11.665 -6.622 5.548 1.00 0.00 C ATOM 626 OG SER A 44 -11.642 -7.903 4.943 1.00 0.00 O ATOM 0 H SER A 44 -14.464 -6.490 4.107 1.00 0.00 H new ATOM 0 HA SER A 44 -12.640 -4.719 5.324 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.670 -6.179 5.506 1.00 0.00 H new ATOM 0 HB3 SER A 44 -11.926 -6.719 6.602 1.00 0.00 H new ATOM 0 HG SER A 44 -10.992 -8.472 5.406 1.00 0.00 H new ATOM 632 N SER A 45 -11.232 -4.784 3.126 1.00 0.00 N ATOM 633 CA SER A 45 -10.770 -4.548 1.763 1.00 0.00 C ATOM 634 C SER A 45 -9.812 -5.648 1.316 1.00 0.00 C ATOM 635 O SER A 45 -9.435 -6.516 2.102 1.00 0.00 O ATOM 636 CB SER A 45 -10.082 -3.185 1.664 1.00 0.00 C ATOM 637 OG SER A 45 -8.769 -3.238 2.193 1.00 0.00 O ATOM 0 H SER A 45 -10.675 -4.323 3.846 1.00 0.00 H new ATOM 0 HA SER A 45 -11.639 -4.557 1.104 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.045 -2.867 0.622 1.00 0.00 H new ATOM 0 HB3 SER A 45 -10.665 -2.439 2.204 1.00 0.00 H new ATOM 0 HG SER A 45 -8.597 -2.431 2.722 1.00 0.00 H new ATOM 643 N GLY A 46 -9.422 -5.604 0.045 1.00 0.00 N ATOM 644 CA GLY A 46 -8.512 -6.602 -0.486 1.00 0.00 C ATOM 645 C GLY A 46 -7.297 -5.983 -1.149 1.00 0.00 C ATOM 646 O GLY A 46 -6.462 -6.718 -1.675 1.00 0.00 O ATOM 0 H GLY A 46 -9.720 -4.895 -0.626 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -8.187 -7.259 0.321 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.040 -7.223 -1.209 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.179 5.258 4.080 1.00 0.00 ZN