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 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 180:sc= 0.00209 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.158 X(o=-0.16,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.889 X(o=-0.89,f=-0.76) 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= -0.0938 X(o=-0.094,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0.00434 USER MOD Single : A 27 ASN : amide:sc= -1.2 X(o=-1.2,f=-1.3) USER MOD Single : A 30 GLN : amide:sc= -0.0641 K(o=-0.064,f=-1.4) USER MOD Single : A 31 HIS : no HE2:sc= -5.36! C(o=-5.4!,f=-7.5!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 160:sc= -0.0377 (180deg=-0.266) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.207 5.654 -18.656 1.00 0.00 N ATOM 2 CA GLY A 1 -14.769 5.778 -18.808 1.00 0.00 C ATOM 3 C GLY A 1 -14.014 4.670 -18.101 1.00 0.00 C ATOM 4 O GLY A 1 -13.935 4.650 -16.872 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.678 6.434 -19.157 1.00 0.00 H new ATOM 0 H2 GLY A 1 -16.521 4.747 -19.055 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.454 5.692 -17.646 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -14.516 5.766 -19.868 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.447 6.742 -18.414 1.00 0.00 H new ATOM 8 N SER A 2 -13.459 3.745 -18.877 1.00 0.00 N ATOM 9 CA SER A 2 -12.710 2.626 -18.317 1.00 0.00 C ATOM 10 C SER A 2 -11.284 3.045 -17.971 1.00 0.00 C ATOM 11 O SER A 2 -10.379 2.948 -18.800 1.00 0.00 O ATOM 12 CB SER A 2 -12.686 1.457 -19.303 1.00 0.00 C ATOM 13 OG SER A 2 -13.869 0.683 -19.206 1.00 0.00 O ATOM 0 H SER A 2 -13.514 3.748 -19.896 1.00 0.00 H new ATOM 0 HA SER A 2 -13.209 2.309 -17.401 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.578 1.837 -20.319 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.819 0.827 -19.104 1.00 0.00 H new ATOM 0 HG SER A 2 -13.829 -0.057 -19.848 1.00 0.00 H new ATOM 19 N SER A 3 -11.092 3.510 -16.741 1.00 0.00 N ATOM 20 CA SER A 3 -9.778 3.947 -16.285 1.00 0.00 C ATOM 21 C SER A 3 -9.584 3.634 -14.805 1.00 0.00 C ATOM 22 O SER A 3 -10.507 3.775 -14.003 1.00 0.00 O ATOM 23 CB SER A 3 -9.604 5.447 -16.528 1.00 0.00 C ATOM 24 OG SER A 3 -8.275 5.857 -16.256 1.00 0.00 O ATOM 0 H SER A 3 -11.830 3.594 -16.042 1.00 0.00 H new ATOM 0 HA SER A 3 -9.024 3.404 -16.855 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.856 5.683 -17.562 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.296 6.004 -15.896 1.00 0.00 H new ATOM 0 HG SER A 3 -8.189 6.819 -16.421 1.00 0.00 H new ATOM 30 N GLY A 4 -8.376 3.206 -14.450 1.00 0.00 N ATOM 31 CA GLY A 4 -8.082 2.879 -13.067 1.00 0.00 C ATOM 32 C GLY A 4 -6.663 3.242 -12.675 1.00 0.00 C ATOM 33 O GLY A 4 -6.446 3.946 -11.688 1.00 0.00 O ATOM 0 H GLY A 4 -7.596 3.080 -15.095 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.781 3.404 -12.416 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -8.238 1.812 -12.908 1.00 0.00 H new ATOM 37 N SER A 5 -5.696 2.759 -13.447 1.00 0.00 N ATOM 38 CA SER A 5 -4.290 3.032 -13.172 1.00 0.00 C ATOM 39 C SER A 5 -3.916 4.447 -13.605 1.00 0.00 C ATOM 40 O SER A 5 -4.608 5.063 -14.415 1.00 0.00 O ATOM 41 CB SER A 5 -3.401 2.015 -13.891 1.00 0.00 C ATOM 42 OG SER A 5 -3.713 1.950 -15.271 1.00 0.00 O ATOM 0 H SER A 5 -5.860 2.176 -14.268 1.00 0.00 H new ATOM 0 HA SER A 5 -4.132 2.946 -12.097 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.354 2.289 -13.764 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.530 1.031 -13.439 1.00 0.00 H new ATOM 0 HG SER A 5 -3.130 1.294 -15.708 1.00 0.00 H new ATOM 48 N SER A 6 -2.816 4.955 -13.058 1.00 0.00 N ATOM 49 CA SER A 6 -2.351 6.298 -13.384 1.00 0.00 C ATOM 50 C SER A 6 -1.302 6.256 -14.490 1.00 0.00 C ATOM 51 O SER A 6 -1.380 7.005 -15.463 1.00 0.00 O ATOM 52 CB SER A 6 -1.771 6.975 -12.140 1.00 0.00 C ATOM 53 OG SER A 6 -2.753 7.110 -11.128 1.00 0.00 O ATOM 0 H SER A 6 -2.231 4.457 -12.387 1.00 0.00 H new ATOM 0 HA SER A 6 -3.204 6.876 -13.739 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.932 6.390 -11.762 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.381 7.957 -12.406 1.00 0.00 H new ATOM 0 HG SER A 6 -2.357 7.544 -10.344 1.00 0.00 H new ATOM 59 N GLY A 7 -0.320 5.373 -14.334 1.00 0.00 N ATOM 60 CA GLY A 7 0.731 5.249 -15.326 1.00 0.00 C ATOM 61 C GLY A 7 2.064 5.773 -14.828 1.00 0.00 C ATOM 62 O GLY A 7 2.435 5.549 -13.676 1.00 0.00 O ATOM 0 H GLY A 7 -0.234 4.741 -13.538 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.838 4.202 -15.608 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.443 5.793 -16.225 1.00 0.00 H new ATOM 66 N HIS A 8 2.786 6.470 -15.699 1.00 0.00 N ATOM 67 CA HIS A 8 4.087 7.026 -15.341 1.00 0.00 C ATOM 68 C HIS A 8 3.989 8.531 -15.108 1.00 0.00 C ATOM 69 O HIS A 8 3.791 9.303 -16.046 1.00 0.00 O ATOM 70 CB HIS A 8 5.110 6.734 -16.438 1.00 0.00 C ATOM 71 CG HIS A 8 6.530 6.807 -15.968 1.00 0.00 C ATOM 72 ND1 HIS A 8 7.480 5.862 -16.294 1.00 0.00 N ATOM 73 CD2 HIS A 8 7.160 7.721 -15.194 1.00 0.00 C ATOM 74 CE1 HIS A 8 8.633 6.191 -15.739 1.00 0.00 C ATOM 75 NE2 HIS A 8 8.466 7.315 -15.067 1.00 0.00 N ATOM 0 H HIS A 8 2.493 6.663 -16.657 1.00 0.00 H new ATOM 0 HA HIS A 8 4.414 6.553 -14.415 1.00 0.00 H new ATOM 0 HB2 HIS A 8 4.921 5.740 -16.844 1.00 0.00 H new ATOM 0 HB3 HIS A 8 4.969 7.444 -17.253 1.00 0.00 H new ATOM 0 HD2 HIS A 8 6.718 8.605 -14.758 1.00 0.00 H new ATOM 0 HE1 HIS A 8 9.555 5.635 -15.821 1.00 0.00 H new ATOM 0 HE2 HIS A 8 9.190 7.803 -14.539 1.00 0.00 H new ATOM 83 N GLY A 9 4.127 8.942 -13.851 1.00 0.00 N ATOM 84 CA GLY A 9 4.051 10.352 -13.519 1.00 0.00 C ATOM 85 C GLY A 9 4.579 10.650 -12.130 1.00 0.00 C ATOM 86 O GLY A 9 4.751 9.742 -11.317 1.00 0.00 O ATOM 0 H GLY A 9 4.290 8.323 -13.057 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.619 10.926 -14.251 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.015 10.683 -13.589 1.00 0.00 H new ATOM 90 N GLU A 10 4.840 11.925 -11.858 1.00 0.00 N ATOM 91 CA GLU A 10 5.355 12.338 -10.558 1.00 0.00 C ATOM 92 C GLU A 10 4.254 12.975 -9.714 1.00 0.00 C ATOM 93 O GLU A 10 4.189 14.198 -9.581 1.00 0.00 O ATOM 94 CB GLU A 10 6.513 13.323 -10.733 1.00 0.00 C ATOM 95 CG GLU A 10 7.870 12.650 -10.857 1.00 0.00 C ATOM 96 CD GLU A 10 8.186 11.752 -9.677 1.00 0.00 C ATOM 97 OE1 GLU A 10 7.708 10.598 -9.665 1.00 0.00 O ATOM 98 OE2 GLU A 10 8.911 12.202 -8.765 1.00 0.00 O ATOM 0 H GLU A 10 4.703 12.689 -12.520 1.00 0.00 H new ATOM 0 HA GLU A 10 5.718 11.450 -10.041 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.334 13.927 -11.622 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.531 14.005 -9.883 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.897 12.061 -11.774 1.00 0.00 H new ATOM 0 HG3 GLU A 10 8.643 13.413 -10.945 1.00 0.00 H new ATOM 105 N ARG A 11 3.391 12.138 -9.147 1.00 0.00 N ATOM 106 CA ARG A 11 2.293 12.619 -8.318 1.00 0.00 C ATOM 107 C ARG A 11 2.380 12.038 -6.910 1.00 0.00 C ATOM 108 O ARG A 11 3.285 11.264 -6.602 1.00 0.00 O ATOM 109 CB ARG A 11 0.949 12.251 -8.951 1.00 0.00 C ATOM 110 CG ARG A 11 0.454 13.269 -9.965 1.00 0.00 C ATOM 111 CD ARG A 11 0.034 14.566 -9.293 1.00 0.00 C ATOM 112 NE ARG A 11 -0.684 15.450 -10.207 1.00 0.00 N ATOM 113 CZ ARG A 11 -1.034 16.695 -9.904 1.00 0.00 C ATOM 114 NH1 ARG A 11 -0.732 17.201 -8.716 1.00 0.00 N ATOM 115 NH2 ARG A 11 -1.686 17.437 -10.790 1.00 0.00 N ATOM 0 H ARG A 11 3.431 11.124 -9.247 1.00 0.00 H new ATOM 0 HA ARG A 11 2.370 13.704 -8.250 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.040 11.280 -9.438 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.203 12.143 -8.163 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.241 13.473 -10.691 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.390 12.854 -10.517 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -0.599 14.341 -8.435 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.917 15.079 -8.912 1.00 0.00 H new ATOM 0 HE ARG A 11 -0.930 15.091 -11.130 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -0.230 16.634 -8.033 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.002 18.157 -8.485 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -1.919 17.051 -11.705 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -1.954 18.393 -10.556 1.00 0.00 H new ATOM 129 N GLY A 12 1.432 12.419 -6.059 1.00 0.00 N ATOM 130 CA GLY A 12 1.420 11.927 -4.693 1.00 0.00 C ATOM 131 C GLY A 12 0.937 10.494 -4.597 1.00 0.00 C ATOM 132 O GLY A 12 1.219 9.676 -5.474 1.00 0.00 O ATOM 0 H GLY A 12 0.672 13.059 -6.291 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.425 11.997 -4.276 1.00 0.00 H new ATOM 0 HA3 GLY A 12 0.778 12.565 -4.086 1.00 0.00 H new ATOM 136 N HIS A 13 0.208 10.187 -3.529 1.00 0.00 N ATOM 137 CA HIS A 13 -0.315 8.841 -3.321 1.00 0.00 C ATOM 138 C HIS A 13 -1.624 8.881 -2.539 1.00 0.00 C ATOM 139 O HIS A 13 -1.633 9.153 -1.338 1.00 0.00 O ATOM 140 CB HIS A 13 0.710 7.982 -2.579 1.00 0.00 C ATOM 141 CG HIS A 13 2.031 7.888 -3.277 1.00 0.00 C ATOM 142 ND1 HIS A 13 2.297 6.962 -4.263 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.164 8.614 -3.129 1.00 0.00 C ATOM 144 CE1 HIS A 13 3.538 7.120 -4.690 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.085 8.117 -4.018 1.00 0.00 N ATOM 0 H HIS A 13 -0.034 10.852 -2.794 1.00 0.00 H new ATOM 0 HA HIS A 13 -0.510 8.399 -4.298 1.00 0.00 H new ATOM 0 HB2 HIS A 13 0.864 8.395 -1.582 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.305 6.978 -2.449 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.315 9.432 -2.440 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.022 6.534 -5.457 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.037 8.462 -4.140 1.00 0.00 H new ATOM 153 N ARG A 14 -2.728 8.611 -3.228 1.00 0.00 N ATOM 154 CA ARG A 14 -4.043 8.618 -2.599 1.00 0.00 C ATOM 155 C ARG A 14 -4.416 7.225 -2.101 1.00 0.00 C ATOM 156 O ARG A 14 -4.147 6.224 -2.766 1.00 0.00 O ATOM 157 CB ARG A 14 -5.101 9.119 -3.584 1.00 0.00 C ATOM 158 CG ARG A 14 -6.510 9.126 -3.014 1.00 0.00 C ATOM 159 CD ARG A 14 -7.553 9.287 -4.108 1.00 0.00 C ATOM 160 NE ARG A 14 -7.550 10.633 -4.674 1.00 0.00 N ATOM 161 CZ ARG A 14 -8.583 11.161 -5.319 1.00 0.00 C ATOM 162 NH1 ARG A 14 -9.697 10.461 -5.480 1.00 0.00 N ATOM 163 NH2 ARG A 14 -8.504 12.394 -5.806 1.00 0.00 N ATOM 0 H ARG A 14 -2.738 8.385 -4.223 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.004 9.292 -1.744 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.841 10.129 -3.900 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -5.082 8.491 -4.475 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.689 8.197 -2.473 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.608 9.938 -2.294 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.364 8.561 -4.899 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -8.540 9.067 -3.703 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.708 11.199 -4.568 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.762 9.514 -5.108 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.489 10.870 -5.976 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -7.649 12.936 -5.685 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -9.299 12.799 -6.301 1.00 0.00 H new ATOM 177 N CYS A 15 -5.035 7.168 -0.927 1.00 0.00 N ATOM 178 CA CYS A 15 -5.444 5.898 -0.338 1.00 0.00 C ATOM 179 C CYS A 15 -6.791 5.449 -0.896 1.00 0.00 C ATOM 180 O CYS A 15 -7.566 6.260 -1.405 1.00 0.00 O ATOM 181 CB CYS A 15 -5.525 6.021 1.185 1.00 0.00 C ATOM 182 SG CYS A 15 -6.041 4.490 2.027 1.00 0.00 S ATOM 0 H CYS A 15 -5.265 7.987 -0.364 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.696 5.148 -0.596 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.550 6.322 1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.226 6.816 1.438 1.00 0.00 H new ATOM 187 N SER A 16 -7.064 4.152 -0.796 1.00 0.00 N ATOM 188 CA SER A 16 -8.317 3.594 -1.293 1.00 0.00 C ATOM 189 C SER A 16 -9.220 3.173 -0.138 1.00 0.00 C ATOM 190 O SER A 16 -10.445 3.247 -0.235 1.00 0.00 O ATOM 191 CB SER A 16 -8.040 2.395 -2.202 1.00 0.00 C ATOM 192 OG SER A 16 -9.226 1.952 -2.837 1.00 0.00 O ATOM 0 H SER A 16 -6.435 3.468 -0.376 1.00 0.00 H new ATOM 0 HA SER A 16 -8.828 4.367 -1.868 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.301 2.669 -2.955 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.612 1.582 -1.616 1.00 0.00 H new ATOM 0 HG SER A 16 -9.022 1.186 -3.413 1.00 0.00 H new ATOM 198 N ASP A 17 -8.606 2.733 0.955 1.00 0.00 N ATOM 199 CA ASP A 17 -9.354 2.301 2.130 1.00 0.00 C ATOM 200 C ASP A 17 -10.200 3.442 2.686 1.00 0.00 C ATOM 201 O ASP A 17 -11.376 3.261 3.003 1.00 0.00 O ATOM 202 CB ASP A 17 -8.399 1.786 3.208 1.00 0.00 C ATOM 203 CG ASP A 17 -7.705 0.501 2.800 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.410 -0.483 2.493 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.456 0.480 2.787 1.00 0.00 O ATOM 0 H ASP A 17 -7.593 2.666 1.052 1.00 0.00 H new ATOM 0 HA ASP A 17 -10.020 1.492 1.829 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.650 2.549 3.420 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.954 1.619 4.131 1.00 0.00 H new ATOM 210 N CYS A 18 -9.593 4.619 2.802 1.00 0.00 N ATOM 211 CA CYS A 18 -10.289 5.790 3.321 1.00 0.00 C ATOM 212 C CYS A 18 -10.473 6.841 2.230 1.00 0.00 C ATOM 213 O CYS A 18 -11.552 7.412 2.079 1.00 0.00 O ATOM 214 CB CYS A 18 -9.515 6.390 4.497 1.00 0.00 C ATOM 215 SG CYS A 18 -7.788 6.820 4.107 1.00 0.00 S ATOM 0 H CYS A 18 -8.621 4.787 2.543 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.273 5.473 3.666 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.033 7.286 4.840 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.524 5.680 5.324 1.00 0.00 H new ATOM 220 N GLY A 19 -9.410 7.091 1.471 1.00 0.00 N ATOM 221 CA GLY A 19 -9.475 8.072 0.404 1.00 0.00 C ATOM 222 C GLY A 19 -8.635 9.300 0.693 1.00 0.00 C ATOM 223 O GLY A 19 -8.889 10.377 0.154 1.00 0.00 O ATOM 0 H GLY A 19 -8.505 6.632 1.576 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.137 7.615 -0.526 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.512 8.372 0.253 1.00 0.00 H new ATOM 227 N LYS A 20 -7.630 9.139 1.547 1.00 0.00 N ATOM 228 CA LYS A 20 -6.748 10.243 1.909 1.00 0.00 C ATOM 229 C LYS A 20 -5.749 10.529 0.793 1.00 0.00 C ATOM 230 O LYS A 20 -5.764 9.875 -0.250 1.00 0.00 O ATOM 231 CB LYS A 20 -6.002 9.923 3.206 1.00 0.00 C ATOM 232 CG LYS A 20 -6.726 10.393 4.456 1.00 0.00 C ATOM 233 CD LYS A 20 -5.885 10.176 5.703 1.00 0.00 C ATOM 234 CE LYS A 20 -4.986 11.370 5.984 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.021 11.091 7.083 1.00 0.00 N ATOM 0 H LYS A 20 -7.406 8.254 2.002 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.362 11.131 2.060 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.847 8.846 3.270 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.016 10.386 3.172 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.970 11.451 4.360 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.670 9.856 4.555 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.538 10.002 6.558 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.275 9.281 5.581 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.439 11.634 5.079 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.599 12.232 6.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.427 11.929 7.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.543 10.864 7.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.419 10.285 6.820 1.00 0.00 H new ATOM 249 N PHE A 21 -4.880 11.508 1.019 1.00 0.00 N ATOM 250 CA PHE A 21 -3.873 11.880 0.033 1.00 0.00 C ATOM 251 C PHE A 21 -2.532 12.162 0.704 1.00 0.00 C ATOM 252 O PHE A 21 -2.479 12.568 1.865 1.00 0.00 O ATOM 253 CB PHE A 21 -4.329 13.110 -0.755 1.00 0.00 C ATOM 254 CG PHE A 21 -3.459 13.420 -1.939 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.624 12.740 -3.135 1.00 0.00 C ATOM 256 CD2 PHE A 21 -2.475 14.392 -1.856 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.825 13.023 -4.227 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.673 14.680 -2.945 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.848 13.994 -4.131 1.00 0.00 C ATOM 0 H PHE A 21 -4.853 12.059 1.877 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.747 11.043 -0.653 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.352 12.954 -1.097 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.344 13.973 -0.089 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -4.386 11.979 -3.215 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -2.333 14.931 -0.931 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.965 12.486 -5.153 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.910 15.441 -2.868 1.00 0.00 H new ATOM 0 HZ PHE A 21 -1.222 14.217 -4.982 1.00 0.00 H new ATOM 269 N PHE A 22 -1.449 11.941 -0.035 1.00 0.00 N ATOM 270 CA PHE A 22 -0.107 12.169 0.489 1.00 0.00 C ATOM 271 C PHE A 22 0.841 12.613 -0.621 1.00 0.00 C ATOM 272 O PHE A 22 0.484 12.604 -1.800 1.00 0.00 O ATOM 273 CB PHE A 22 0.427 10.898 1.153 1.00 0.00 C ATOM 274 CG PHE A 22 -0.479 10.354 2.220 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.732 9.859 1.897 1.00 0.00 C ATOM 276 CD2 PHE A 22 -0.077 10.337 3.546 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.568 9.358 2.878 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.908 9.837 4.531 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.155 9.346 4.196 1.00 0.00 C ATOM 0 H PHE A 22 -1.475 11.605 -0.998 1.00 0.00 H new ATOM 0 HA PHE A 22 -0.164 12.963 1.234 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.576 10.134 0.390 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.404 11.108 1.589 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.059 9.864 0.868 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.897 10.719 3.813 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.543 8.976 2.614 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.583 9.830 5.561 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.806 8.953 4.963 1.00 0.00 H new ATOM 289 N LEU A 23 2.051 13.003 -0.236 1.00 0.00 N ATOM 290 CA LEU A 23 3.052 13.452 -1.198 1.00 0.00 C ATOM 291 C LEU A 23 4.320 12.610 -1.097 1.00 0.00 C ATOM 292 O LEU A 23 4.987 12.353 -2.099 1.00 0.00 O ATOM 293 CB LEU A 23 3.386 14.927 -0.966 1.00 0.00 C ATOM 294 CG LEU A 23 2.303 15.930 -1.363 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.139 15.968 -2.874 1.00 0.00 C ATOM 296 CD2 LEU A 23 0.983 15.585 -0.689 1.00 0.00 C ATOM 0 H LEU A 23 2.363 13.018 0.735 1.00 0.00 H new ATOM 0 HA LEU A 23 2.637 13.333 -2.199 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.612 15.066 0.091 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.294 15.165 -1.520 1.00 0.00 H new ATOM 0 HG LEU A 23 2.611 16.920 -1.027 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.364 16.687 -3.138 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.081 16.264 -3.335 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.854 14.979 -3.234 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.224 16.310 -0.983 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.669 14.587 -0.994 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.109 15.611 0.393 1.00 0.00 H new ATOM 308 N GLN A 24 4.645 12.182 0.119 1.00 0.00 N ATOM 309 CA GLN A 24 5.832 11.368 0.349 1.00 0.00 C ATOM 310 C GLN A 24 5.462 9.896 0.498 1.00 0.00 C ATOM 311 O GLN A 24 4.781 9.510 1.448 1.00 0.00 O ATOM 312 CB GLN A 24 6.572 11.849 1.599 1.00 0.00 C ATOM 313 CG GLN A 24 6.811 13.350 1.625 1.00 0.00 C ATOM 314 CD GLN A 24 8.120 13.743 0.969 1.00 0.00 C ATOM 315 OE1 GLN A 24 8.134 14.454 -0.037 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.229 13.283 1.536 1.00 0.00 N ATOM 0 H GLN A 24 4.103 12.385 0.959 1.00 0.00 H new ATOM 0 HA GLN A 24 6.487 11.474 -0.516 1.00 0.00 H new ATOM 0 HB2 GLN A 24 5.999 11.565 2.482 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.531 11.336 1.663 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.989 13.854 1.117 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.808 13.697 2.658 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.171 12.697 2.369 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.139 13.516 1.139 1.00 0.00 H new ATOM 325 N ALA A 25 5.915 9.079 -0.447 1.00 0.00 N ATOM 326 CA ALA A 25 5.633 7.649 -0.420 1.00 0.00 C ATOM 327 C ALA A 25 5.625 7.118 1.009 1.00 0.00 C ATOM 328 O ALA A 25 4.607 6.620 1.491 1.00 0.00 O ATOM 329 CB ALA A 25 6.652 6.894 -1.260 1.00 0.00 C ATOM 0 H ALA A 25 6.479 9.383 -1.241 1.00 0.00 H new ATOM 0 HA ALA A 25 4.641 7.491 -0.844 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.429 5.827 -1.231 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.606 7.246 -2.291 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.652 7.067 -0.861 1.00 0.00 H new ATOM 335 N SER A 26 6.766 7.226 1.683 1.00 0.00 N ATOM 336 CA SER A 26 6.891 6.752 3.056 1.00 0.00 C ATOM 337 C SER A 26 5.640 7.086 3.862 1.00 0.00 C ATOM 338 O SER A 26 4.965 6.196 4.378 1.00 0.00 O ATOM 339 CB SER A 26 8.121 7.373 3.722 1.00 0.00 C ATOM 340 OG SER A 26 9.276 7.205 2.918 1.00 0.00 O ATOM 0 H SER A 26 7.617 7.638 1.300 1.00 0.00 H new ATOM 0 HA SER A 26 7.008 5.669 3.031 1.00 0.00 H new ATOM 0 HB2 SER A 26 7.947 8.435 3.896 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.282 6.912 4.697 1.00 0.00 H new ATOM 0 HG SER A 26 10.048 7.612 3.365 1.00 0.00 H new ATOM 346 N ASN A 27 5.336 8.376 3.965 1.00 0.00 N ATOM 347 CA ASN A 27 4.166 8.829 4.709 1.00 0.00 C ATOM 348 C ASN A 27 2.904 8.125 4.219 1.00 0.00 C ATOM 349 O ASN A 27 1.982 7.871 4.994 1.00 0.00 O ATOM 350 CB ASN A 27 4.004 10.344 4.572 1.00 0.00 C ATOM 351 CG ASN A 27 5.158 11.107 5.193 1.00 0.00 C ATOM 352 OD1 ASN A 27 5.786 10.640 6.143 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.443 12.288 4.656 1.00 0.00 N ATOM 0 H ASN A 27 5.884 9.126 3.543 1.00 0.00 H new ATOM 0 HA ASN A 27 4.315 8.580 5.760 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.926 10.604 3.516 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.072 10.651 5.046 1.00 0.00 H new ATOM 0 HD21 ASN A 27 6.209 12.847 5.031 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.895 12.636 3.869 1.00 0.00 H new ATOM 360 N PHE A 28 2.872 7.811 2.928 1.00 0.00 N ATOM 361 CA PHE A 28 1.723 7.136 2.334 1.00 0.00 C ATOM 362 C PHE A 28 1.710 5.657 2.706 1.00 0.00 C ATOM 363 O PHE A 28 0.649 5.039 2.798 1.00 0.00 O ATOM 364 CB PHE A 28 1.745 7.291 0.812 1.00 0.00 C ATOM 365 CG PHE A 28 0.774 6.391 0.104 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.527 6.804 -0.135 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.162 5.131 -0.324 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.423 5.977 -0.785 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.271 4.300 -0.976 1.00 0.00 C ATOM 370 CZ PHE A 28 -1.023 4.724 -1.207 1.00 0.00 C ATOM 0 H PHE A 28 3.628 8.013 2.273 1.00 0.00 H new ATOM 0 HA PHE A 28 0.818 7.599 2.726 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.520 8.327 0.557 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.751 7.084 0.448 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.844 7.784 0.191 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.173 4.795 -0.146 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.435 6.310 -0.963 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.586 3.321 -1.304 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.721 4.077 -1.717 1.00 0.00 H new ATOM 380 N ILE A 29 2.895 5.095 2.917 1.00 0.00 N ATOM 381 CA ILE A 29 3.020 3.689 3.279 1.00 0.00 C ATOM 382 C ILE A 29 2.625 3.458 4.734 1.00 0.00 C ATOM 383 O ILE A 29 1.834 2.566 5.038 1.00 0.00 O ATOM 384 CB ILE A 29 4.456 3.177 3.062 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.882 3.388 1.607 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.558 1.707 3.441 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.311 2.978 1.330 1.00 0.00 C ATOM 0 H ILE A 29 3.783 5.592 2.843 1.00 0.00 H new ATOM 0 HA ILE A 29 2.343 3.135 2.629 1.00 0.00 H new ATOM 0 HB ILE A 29 5.129 3.745 3.704 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.217 2.820 0.956 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.758 4.440 1.350 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.579 1.360 3.282 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.292 1.583 4.491 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.876 1.124 2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.543 3.155 0.280 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.985 3.564 1.955 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.436 1.919 1.555 1.00 0.00 H new ATOM 399 N GLN A 30 3.180 4.270 5.628 1.00 0.00 N ATOM 400 CA GLN A 30 2.884 4.155 7.051 1.00 0.00 C ATOM 401 C GLN A 30 1.419 4.473 7.330 1.00 0.00 C ATOM 402 O GLN A 30 0.954 4.365 8.465 1.00 0.00 O ATOM 403 CB GLN A 30 3.784 5.093 7.858 1.00 0.00 C ATOM 404 CG GLN A 30 5.221 5.132 7.364 1.00 0.00 C ATOM 405 CD GLN A 30 6.190 5.616 8.424 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.784 6.016 9.516 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.479 5.582 8.108 1.00 0.00 N ATOM 0 H GLN A 30 3.837 5.014 5.392 1.00 0.00 H new ATOM 0 HA GLN A 30 3.078 3.126 7.354 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.369 6.100 7.823 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.776 4.781 8.902 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.516 4.135 7.036 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.284 5.785 6.494 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.771 5.243 7.191 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.178 5.895 8.782 1.00 0.00 H new ATOM 416 N HIS A 31 0.694 4.865 6.287 1.00 0.00 N ATOM 417 CA HIS A 31 -0.720 5.198 6.419 1.00 0.00 C ATOM 418 C HIS A 31 -1.597 4.022 6.001 1.00 0.00 C ATOM 419 O HIS A 31 -2.665 3.799 6.570 1.00 0.00 O ATOM 420 CB HIS A 31 -1.057 6.427 5.574 1.00 0.00 C ATOM 421 CG HIS A 31 -2.508 6.527 5.217 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.459 7.050 6.068 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.170 6.170 4.091 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.642 7.008 5.483 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.494 6.479 4.281 1.00 0.00 N ATOM 0 H HIS A 31 1.063 4.960 5.341 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.919 5.421 7.467 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.762 7.324 6.118 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.467 6.401 4.658 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.277 7.413 7.004 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.737 5.725 3.207 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.572 7.348 5.914 1.00 0.00 H new ATOM 433 N ARG A 32 -1.138 3.273 5.004 1.00 0.00 N ATOM 434 CA ARG A 32 -1.882 2.121 4.508 1.00 0.00 C ATOM 435 C ARG A 32 -1.855 0.980 5.521 1.00 0.00 C ATOM 436 O ARG A 32 -2.569 -0.012 5.373 1.00 0.00 O ATOM 437 CB ARG A 32 -1.301 1.647 3.175 1.00 0.00 C ATOM 438 CG ARG A 32 -1.209 2.744 2.126 1.00 0.00 C ATOM 439 CD ARG A 32 -2.465 2.802 1.270 1.00 0.00 C ATOM 440 NE ARG A 32 -2.672 1.568 0.517 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.576 1.438 -0.447 1.00 0.00 C ATOM 442 NH1 ARG A 32 -4.352 2.462 -0.775 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.704 0.283 -1.087 1.00 0.00 N ATOM 0 H ARG A 32 -0.254 3.443 4.524 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.917 2.426 4.357 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.306 1.236 3.347 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.918 0.836 2.787 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.056 3.706 2.616 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.341 2.569 1.490 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.330 2.987 1.907 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.394 3.641 0.578 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.090 0.762 0.744 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.255 3.352 -0.286 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.046 2.360 -1.516 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.108 -0.506 -0.839 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.399 0.184 -1.827 1.00 0.00 H new ATOM 457 N ARG A 33 -1.027 1.129 6.550 1.00 0.00 N ATOM 458 CA ARG A 33 -0.906 0.110 7.586 1.00 0.00 C ATOM 459 C ARG A 33 -2.114 0.137 8.518 1.00 0.00 C ATOM 460 O ARG A 33 -2.638 -0.910 8.901 1.00 0.00 O ATOM 461 CB ARG A 33 0.378 0.321 8.391 1.00 0.00 C ATOM 462 CG ARG A 33 1.363 1.271 7.729 1.00 0.00 C ATOM 463 CD ARG A 33 2.800 0.912 8.073 1.00 0.00 C ATOM 464 NE ARG A 33 3.267 1.610 9.268 1.00 0.00 N ATOM 465 CZ ARG A 33 4.288 1.195 10.010 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.946 0.092 9.680 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.654 1.885 11.083 1.00 0.00 N ATOM 0 H ARG A 33 -0.431 1.945 6.688 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.866 -0.865 7.100 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.119 0.708 9.377 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.863 -0.643 8.544 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.228 1.241 6.648 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.156 2.292 8.048 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.878 -0.164 8.228 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.447 1.160 7.232 1.00 0.00 H new ATOM 0 HE ARG A 33 2.783 2.463 9.548 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.669 -0.440 8.855 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.730 -0.225 10.251 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.151 2.735 11.339 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.438 1.565 11.652 1.00 0.00 H new ATOM 481 N ILE A 34 -2.549 1.339 8.880 1.00 0.00 N ATOM 482 CA ILE A 34 -3.694 1.501 9.767 1.00 0.00 C ATOM 483 C ILE A 34 -4.842 0.587 9.354 1.00 0.00 C ATOM 484 O ILE A 34 -5.520 0.003 10.200 1.00 0.00 O ATOM 485 CB ILE A 34 -4.193 2.958 9.781 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.146 3.206 8.610 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.017 3.922 9.726 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.709 4.609 8.575 1.00 0.00 C ATOM 0 H ILE A 34 -2.126 2.215 8.573 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.359 1.230 10.768 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.736 3.130 10.710 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.619 3.011 7.676 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.970 2.494 8.666 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.386 4.947 9.737 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.373 3.759 10.590 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.448 3.751 8.812 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.376 4.712 7.719 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.265 4.801 9.493 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.893 5.326 8.488 1.00 0.00 H new ATOM 500 N HIS A 35 -5.055 0.465 8.048 1.00 0.00 N ATOM 501 CA HIS A 35 -6.120 -0.381 7.522 1.00 0.00 C ATOM 502 C HIS A 35 -5.732 -1.855 7.601 1.00 0.00 C ATOM 503 O HIS A 35 -6.594 -2.735 7.623 1.00 0.00 O ATOM 504 CB HIS A 35 -6.434 -0.002 6.074 1.00 0.00 C ATOM 505 CG HIS A 35 -6.582 1.473 5.860 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.638 2.204 6.362 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.799 2.354 5.195 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.499 3.471 6.014 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.390 3.589 5.305 1.00 0.00 N ATOM 0 H HIS A 35 -4.504 0.942 7.334 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.010 -0.224 8.132 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.640 -0.377 5.429 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.354 -0.499 5.768 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.407 1.826 6.916 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.880 2.128 4.674 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.176 4.274 6.266 1.00 0.00 H new ATOM 517 N THR A 36 -4.430 -2.118 7.643 1.00 0.00 N ATOM 518 CA THR A 36 -3.928 -3.484 7.718 1.00 0.00 C ATOM 519 C THR A 36 -2.950 -3.648 8.875 1.00 0.00 C ATOM 520 O THR A 36 -1.804 -3.205 8.800 1.00 0.00 O ATOM 521 CB THR A 36 -3.231 -3.899 6.408 1.00 0.00 C ATOM 522 OG1 THR A 36 -2.585 -5.166 6.577 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.209 -2.855 5.985 1.00 0.00 C ATOM 0 H THR A 36 -3.703 -1.402 7.626 1.00 0.00 H new ATOM 0 HA THR A 36 -4.791 -4.129 7.882 1.00 0.00 H new ATOM 0 HB THR A 36 -3.989 -3.979 5.628 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.146 -5.423 5.740 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.730 -3.170 5.058 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.709 -1.899 5.829 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.455 -2.747 6.765 1.00 0.00 H new ATOM 531 N GLY A 37 -3.409 -4.289 9.946 1.00 0.00 N ATOM 532 CA GLY A 37 -2.560 -4.500 11.104 1.00 0.00 C ATOM 533 C GLY A 37 -3.335 -4.457 12.406 1.00 0.00 C ATOM 534 O GLY A 37 -3.953 -5.446 12.800 1.00 0.00 O ATOM 0 H GLY A 37 -4.353 -4.666 10.032 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -2.061 -5.465 11.014 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.781 -3.738 11.123 1.00 0.00 H new ATOM 538 N GLU A 38 -3.302 -3.310 13.076 1.00 0.00 N ATOM 539 CA GLU A 38 -4.005 -3.145 14.343 1.00 0.00 C ATOM 540 C GLU A 38 -5.516 -3.206 14.139 1.00 0.00 C ATOM 541 O GLU A 38 -6.147 -2.211 13.782 1.00 0.00 O ATOM 542 CB GLU A 38 -3.621 -1.815 14.995 1.00 0.00 C ATOM 543 CG GLU A 38 -3.810 -1.799 16.503 1.00 0.00 C ATOM 544 CD GLU A 38 -5.114 -2.440 16.934 1.00 0.00 C ATOM 545 OE1 GLU A 38 -6.181 -1.841 16.686 1.00 0.00 O ATOM 546 OE2 GLU A 38 -5.068 -3.542 17.520 1.00 0.00 O ATOM 0 H GLU A 38 -2.796 -2.481 12.763 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.711 -3.963 15.001 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -2.578 -1.595 14.766 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.219 -1.018 14.554 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -2.979 -2.322 16.975 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.781 -0.769 16.858 1.00 0.00 H new ATOM 553 N LYS A 39 -6.090 -4.382 14.367 1.00 0.00 N ATOM 554 CA LYS A 39 -7.527 -4.576 14.209 1.00 0.00 C ATOM 555 C LYS A 39 -8.260 -4.297 15.517 1.00 0.00 C ATOM 556 O LYS A 39 -7.749 -4.547 16.609 1.00 0.00 O ATOM 557 CB LYS A 39 -7.821 -6.003 13.742 1.00 0.00 C ATOM 558 CG LYS A 39 -7.326 -7.072 14.701 1.00 0.00 C ATOM 559 CD LYS A 39 -7.339 -8.448 14.058 1.00 0.00 C ATOM 560 CE LYS A 39 -6.083 -8.691 13.235 1.00 0.00 C ATOM 561 NZ LYS A 39 -4.880 -8.858 14.097 1.00 0.00 N ATOM 0 H LYS A 39 -5.582 -5.216 14.662 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.883 -3.873 13.456 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -8.897 -6.118 13.607 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.359 -6.160 12.767 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.314 -6.831 15.025 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.953 -7.080 15.593 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.422 -9.211 14.832 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -8.218 -8.544 13.420 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.217 -9.582 12.622 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.928 -7.855 12.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.133 -9.345 13.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.537 -7.924 14.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.129 -9.422 14.934 1.00 0.00 H new ATOM 575 N PRO A 40 -9.487 -3.767 15.407 1.00 0.00 N ATOM 576 CA PRO A 40 -10.318 -3.444 16.571 1.00 0.00 C ATOM 577 C PRO A 40 -10.815 -4.692 17.292 1.00 0.00 C ATOM 578 O PRO A 40 -10.501 -5.815 16.898 1.00 0.00 O ATOM 579 CB PRO A 40 -11.493 -2.672 15.965 1.00 0.00 C ATOM 580 CG PRO A 40 -11.573 -3.149 14.556 1.00 0.00 C ATOM 581 CD PRO A 40 -10.159 -3.442 14.137 1.00 0.00 C ATOM 0 HA PRO A 40 -9.765 -2.882 17.324 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -12.419 -2.873 16.504 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -11.325 -1.596 16.010 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -12.195 -4.041 14.481 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -12.022 -2.392 13.913 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -10.112 -4.273 13.434 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -9.699 -2.584 13.647 1.00 0.00 H new ATOM 589 N SER A 41 -11.593 -4.488 18.350 1.00 0.00 N ATOM 590 CA SER A 41 -12.131 -5.597 19.129 1.00 0.00 C ATOM 591 C SER A 41 -12.558 -6.744 18.217 1.00 0.00 C ATOM 592 O SER A 41 -11.937 -7.806 18.205 1.00 0.00 O ATOM 593 CB SER A 41 -13.320 -5.129 19.969 1.00 0.00 C ATOM 594 OG SER A 41 -12.958 -4.042 20.804 1.00 0.00 O ATOM 0 H SER A 41 -11.865 -3.565 18.688 1.00 0.00 H new ATOM 0 HA SER A 41 -11.345 -5.957 19.794 1.00 0.00 H new ATOM 0 HB2 SER A 41 -14.138 -4.831 19.313 1.00 0.00 H new ATOM 0 HB3 SER A 41 -13.686 -5.955 20.579 1.00 0.00 H new ATOM 0 HG SER A 41 -13.736 -3.760 21.330 1.00 0.00 H new ATOM 600 N GLY A 42 -13.624 -6.520 17.455 1.00 0.00 N ATOM 601 CA GLY A 42 -14.117 -7.542 16.551 1.00 0.00 C ATOM 602 C GLY A 42 -14.657 -6.962 15.258 1.00 0.00 C ATOM 603 O GLY A 42 -15.861 -6.760 15.099 1.00 0.00 O ATOM 0 H GLY A 42 -14.155 -5.649 17.448 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -13.312 -8.241 16.324 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -14.903 -8.112 17.046 1.00 0.00 H new ATOM 607 N PRO A 43 -13.753 -6.682 14.308 1.00 0.00 N ATOM 608 CA PRO A 43 -14.122 -6.117 13.007 1.00 0.00 C ATOM 609 C PRO A 43 -14.877 -7.113 12.134 1.00 0.00 C ATOM 610 O PRO A 43 -14.428 -8.242 11.934 1.00 0.00 O ATOM 611 CB PRO A 43 -12.772 -5.768 12.375 1.00 0.00 C ATOM 612 CG PRO A 43 -11.800 -6.691 13.027 1.00 0.00 C ATOM 613 CD PRO A 43 -12.301 -6.898 14.429 1.00 0.00 C ATOM 0 HA PRO A 43 -14.793 -5.264 13.110 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -12.791 -5.912 11.295 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -12.509 -4.725 12.553 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.741 -7.638 12.490 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -10.798 -6.263 13.030 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.073 -7.900 14.793 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.847 -6.194 15.126 1.00 0.00 H new ATOM 621 N SER A 44 -16.025 -6.689 11.616 1.00 0.00 N ATOM 622 CA SER A 44 -16.844 -7.546 10.767 1.00 0.00 C ATOM 623 C SER A 44 -16.448 -7.396 9.301 1.00 0.00 C ATOM 624 O SER A 44 -16.950 -6.519 8.598 1.00 0.00 O ATOM 625 CB SER A 44 -18.326 -7.210 10.944 1.00 0.00 C ATOM 626 OG SER A 44 -19.116 -7.855 9.961 1.00 0.00 O ATOM 0 H SER A 44 -16.409 -5.757 11.769 1.00 0.00 H new ATOM 0 HA SER A 44 -16.676 -8.580 11.067 1.00 0.00 H new ATOM 0 HB2 SER A 44 -18.655 -7.515 11.937 1.00 0.00 H new ATOM 0 HB3 SER A 44 -18.468 -6.131 10.879 1.00 0.00 H new ATOM 0 HG SER A 44 -20.059 -7.625 10.097 1.00 0.00 H new ATOM 632 N SER A 45 -15.545 -8.259 8.847 1.00 0.00 N ATOM 633 CA SER A 45 -15.078 -8.221 7.466 1.00 0.00 C ATOM 634 C SER A 45 -15.525 -9.467 6.707 1.00 0.00 C ATOM 635 O SER A 45 -15.420 -10.585 7.210 1.00 0.00 O ATOM 636 CB SER A 45 -13.553 -8.104 7.424 1.00 0.00 C ATOM 637 OG SER A 45 -13.088 -7.982 6.091 1.00 0.00 O ATOM 0 H SER A 45 -15.122 -8.993 9.415 1.00 0.00 H new ATOM 0 HA SER A 45 -15.516 -7.347 6.984 1.00 0.00 H new ATOM 0 HB2 SER A 45 -13.235 -7.238 8.004 1.00 0.00 H new ATOM 0 HB3 SER A 45 -13.105 -8.981 7.890 1.00 0.00 H new ATOM 0 HG SER A 45 -12.111 -7.907 6.091 1.00 0.00 H new ATOM 643 N GLY A 46 -16.023 -9.265 5.491 1.00 0.00 N ATOM 644 CA GLY A 46 -16.479 -10.380 4.682 1.00 0.00 C ATOM 645 C GLY A 46 -16.797 -9.971 3.257 1.00 0.00 C ATOM 646 O GLY A 46 -17.963 -10.013 2.868 1.00 0.00 O ATOM 0 H GLY A 46 -16.119 -8.349 5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -15.712 -11.155 4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -17.367 -10.817 5.138 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.207 5.268 4.281 1.00 0.00 ZN