USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 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 30:sc= 0.102 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 45:sc= 0.706 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.496 X(o=-0.5,f=-0.046) USER MOD Single : A 13 HIS : no HD1:sc= -1.15 K(o=-1.1,f=-0.49) 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= -0.131 K(o=-0.13,f=-1.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.00363 USER MOD Single : A 27 ASN : amide:sc= -2.53! C(o=-2.5!,f=-7.2!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 HIS : no HE2:sc= -4! C(o=-4!,f=-8.1!) USER MOD Single : A 36 THR OG1 : rot -16:sc= 1.26 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 25:sc= 0.467 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 26:sc= 0.00514 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -12.374 12.361 -19.314 1.00 0.00 N ATOM 2 CA GLY A 1 -11.195 13.207 -19.289 1.00 0.00 C ATOM 3 C GLY A 1 -10.850 13.763 -20.656 1.00 0.00 C ATOM 4 O GLY A 1 -10.680 13.010 -21.615 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.567 12.006 -18.356 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.190 12.912 -19.650 1.00 0.00 H new ATOM 0 H3 GLY A 1 -12.211 11.558 -19.954 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.358 14.032 -18.596 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.349 12.634 -18.909 1.00 0.00 H new ATOM 8 N SER A 2 -10.749 15.085 -20.747 1.00 0.00 N ATOM 9 CA SER A 2 -10.429 15.743 -22.009 1.00 0.00 C ATOM 10 C SER A 2 -9.656 17.036 -21.767 1.00 0.00 C ATOM 11 O SER A 2 -10.045 17.859 -20.938 1.00 0.00 O ATOM 12 CB SER A 2 -11.708 16.039 -22.793 1.00 0.00 C ATOM 13 OG SER A 2 -12.059 14.949 -23.628 1.00 0.00 O ATOM 0 H SER A 2 -10.884 15.722 -19.962 1.00 0.00 H new ATOM 0 HA SER A 2 -9.802 15.069 -22.593 1.00 0.00 H new ATOM 0 HB2 SER A 2 -12.523 16.247 -22.100 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.568 16.934 -23.398 1.00 0.00 H new ATOM 0 HG SER A 2 -11.746 14.113 -23.223 1.00 0.00 H new ATOM 19 N SER A 3 -8.558 17.207 -22.496 1.00 0.00 N ATOM 20 CA SER A 3 -7.727 18.397 -22.359 1.00 0.00 C ATOM 21 C SER A 3 -7.332 18.619 -20.902 1.00 0.00 C ATOM 22 O SER A 3 -7.406 19.735 -20.390 1.00 0.00 O ATOM 23 CB SER A 3 -8.468 19.626 -22.891 1.00 0.00 C ATOM 24 OG SER A 3 -8.643 19.548 -24.295 1.00 0.00 O ATOM 0 H SER A 3 -8.223 16.536 -23.188 1.00 0.00 H new ATOM 0 HA SER A 3 -6.820 18.246 -22.944 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.440 19.707 -22.404 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.909 20.528 -22.641 1.00 0.00 H new ATOM 0 HG SER A 3 -9.120 20.344 -24.610 1.00 0.00 H new ATOM 30 N GLY A 4 -6.910 17.546 -20.240 1.00 0.00 N ATOM 31 CA GLY A 4 -6.509 17.643 -18.849 1.00 0.00 C ATOM 32 C GLY A 4 -5.121 18.229 -18.685 1.00 0.00 C ATOM 33 O GLY A 4 -4.624 18.923 -19.572 1.00 0.00 O ATOM 0 H GLY A 4 -6.839 16.611 -20.642 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -7.227 18.261 -18.309 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.537 16.652 -18.396 1.00 0.00 H new ATOM 37 N SER A 5 -4.493 17.949 -17.548 1.00 0.00 N ATOM 38 CA SER A 5 -3.155 18.459 -17.268 1.00 0.00 C ATOM 39 C SER A 5 -2.110 17.359 -17.431 1.00 0.00 C ATOM 40 O SER A 5 -1.791 16.645 -16.480 1.00 0.00 O ATOM 41 CB SER A 5 -3.091 19.033 -15.852 1.00 0.00 C ATOM 42 OG SER A 5 -3.448 18.057 -14.889 1.00 0.00 O ATOM 0 H SER A 5 -4.888 17.372 -16.806 1.00 0.00 H new ATOM 0 HA SER A 5 -2.938 19.252 -17.984 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.084 19.397 -15.649 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.761 19.889 -15.773 1.00 0.00 H new ATOM 0 HG SER A 5 -2.999 17.211 -15.098 1.00 0.00 H new ATOM 48 N SER A 6 -1.581 17.228 -18.643 1.00 0.00 N ATOM 49 CA SER A 6 -0.575 16.213 -18.933 1.00 0.00 C ATOM 50 C SER A 6 0.686 16.447 -18.107 1.00 0.00 C ATOM 51 O SER A 6 1.204 15.529 -17.471 1.00 0.00 O ATOM 52 CB SER A 6 -0.230 16.218 -20.424 1.00 0.00 C ATOM 53 OG SER A 6 -1.396 16.082 -21.218 1.00 0.00 O ATOM 0 H SER A 6 -1.832 17.812 -19.440 1.00 0.00 H new ATOM 0 HA SER A 6 -0.988 15.240 -18.666 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.281 17.146 -20.679 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.460 15.403 -20.643 1.00 0.00 H new ATOM 0 HG SER A 6 -1.149 16.090 -22.166 1.00 0.00 H new ATOM 59 N GLY A 7 1.175 17.683 -18.121 1.00 0.00 N ATOM 60 CA GLY A 7 2.371 18.016 -17.370 1.00 0.00 C ATOM 61 C GLY A 7 2.237 17.696 -15.895 1.00 0.00 C ATOM 62 O GLY A 7 2.971 16.861 -15.364 1.00 0.00 O ATOM 0 H GLY A 7 0.764 18.460 -18.639 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.219 17.469 -17.782 1.00 0.00 H new ATOM 0 HA3 GLY A 7 2.588 19.077 -17.490 1.00 0.00 H new ATOM 66 N HIS A 8 1.299 18.362 -15.229 1.00 0.00 N ATOM 67 CA HIS A 8 1.073 18.144 -13.804 1.00 0.00 C ATOM 68 C HIS A 8 1.283 16.678 -13.439 1.00 0.00 C ATOM 69 O HIS A 8 2.099 16.353 -12.577 1.00 0.00 O ATOM 70 CB HIS A 8 -0.341 18.580 -13.419 1.00 0.00 C ATOM 71 CG HIS A 8 -0.481 20.059 -13.231 1.00 0.00 C ATOM 72 ND1 HIS A 8 -0.417 20.671 -11.996 1.00 0.00 N ATOM 73 CD2 HIS A 8 -0.681 21.051 -14.130 1.00 0.00 C ATOM 74 CE1 HIS A 8 -0.574 21.974 -12.144 1.00 0.00 C ATOM 75 NE2 HIS A 8 -0.735 22.231 -13.430 1.00 0.00 N ATOM 0 H HIS A 8 0.684 19.056 -15.652 1.00 0.00 H new ATOM 0 HA HIS A 8 1.794 18.745 -13.250 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -1.036 18.253 -14.192 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -0.629 18.076 -12.497 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.780 20.936 -15.199 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.571 22.705 -11.349 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -0.876 23.156 -13.837 1.00 0.00 H new ATOM 83 N GLY A 9 0.539 15.795 -14.100 1.00 0.00 N ATOM 84 CA GLY A 9 0.658 14.374 -13.829 1.00 0.00 C ATOM 85 C GLY A 9 0.294 14.023 -12.400 1.00 0.00 C ATOM 86 O GLY A 9 -0.736 14.462 -11.891 1.00 0.00 O ATOM 0 H GLY A 9 -0.143 16.039 -14.818 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.012 13.822 -14.511 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.680 14.054 -14.029 1.00 0.00 H new ATOM 90 N GLU A 10 1.142 13.230 -11.753 1.00 0.00 N ATOM 91 CA GLU A 10 0.902 12.819 -10.375 1.00 0.00 C ATOM 92 C GLU A 10 2.216 12.672 -9.614 1.00 0.00 C ATOM 93 O GLU A 10 3.102 11.921 -10.022 1.00 0.00 O ATOM 94 CB GLU A 10 0.130 11.498 -10.340 1.00 0.00 C ATOM 95 CG GLU A 10 -1.218 11.562 -11.038 1.00 0.00 C ATOM 96 CD GLU A 10 -1.951 10.235 -11.015 1.00 0.00 C ATOM 97 OE1 GLU A 10 -1.728 9.417 -11.931 1.00 0.00 O ATOM 98 OE2 GLU A 10 -2.748 10.015 -10.078 1.00 0.00 O ATOM 0 H GLU A 10 2.001 12.860 -12.161 1.00 0.00 H new ATOM 0 HA GLU A 10 0.306 13.593 -9.891 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.735 10.721 -10.807 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.022 11.203 -9.302 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.835 12.322 -10.559 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.073 11.875 -12.072 1.00 0.00 H new ATOM 105 N ARG A 11 2.335 13.396 -8.506 1.00 0.00 N ATOM 106 CA ARG A 11 3.541 13.349 -7.688 1.00 0.00 C ATOM 107 C ARG A 11 3.202 13.019 -6.237 1.00 0.00 C ATOM 108 O ARG A 11 3.756 13.609 -5.310 1.00 0.00 O ATOM 109 CB ARG A 11 4.284 14.685 -7.759 1.00 0.00 C ATOM 110 CG ARG A 11 5.702 14.623 -7.216 1.00 0.00 C ATOM 111 CD ARG A 11 6.469 15.902 -7.514 1.00 0.00 C ATOM 112 NE ARG A 11 7.633 16.057 -6.646 1.00 0.00 N ATOM 113 CZ ARG A 11 8.793 15.445 -6.856 1.00 0.00 C ATOM 114 NH1 ARG A 11 8.943 14.642 -7.900 1.00 0.00 N ATOM 115 NH2 ARG A 11 9.807 15.637 -6.021 1.00 0.00 N ATOM 0 H ARG A 11 1.611 14.022 -8.154 1.00 0.00 H new ATOM 0 HA ARG A 11 4.185 12.562 -8.080 1.00 0.00 H new ATOM 0 HB2 ARG A 11 4.315 15.019 -8.796 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.722 15.434 -7.200 1.00 0.00 H new ATOM 0 HG2 ARG A 11 5.673 14.457 -6.139 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.224 13.773 -7.656 1.00 0.00 H new ATOM 0 HD2 ARG A 11 6.791 15.897 -8.555 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.807 16.759 -7.389 1.00 0.00 H new ATOM 0 HE ARG A 11 7.551 16.669 -5.834 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.167 14.493 -8.544 1.00 0.00 H new ATOM 0 HH12 ARG A 11 9.835 14.173 -8.059 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.696 16.255 -5.217 1.00 0.00 H new ATOM 0 HH22 ARG A 11 10.697 15.166 -6.183 1.00 0.00 H new ATOM 129 N GLY A 12 2.288 12.072 -6.049 1.00 0.00 N ATOM 130 CA GLY A 12 1.890 11.681 -4.709 1.00 0.00 C ATOM 131 C GLY A 12 1.331 10.273 -4.659 1.00 0.00 C ATOM 132 O GLY A 12 1.511 9.492 -5.593 1.00 0.00 O ATOM 0 H GLY A 12 1.816 11.569 -6.800 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.750 11.751 -4.043 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.141 12.380 -4.337 1.00 0.00 H new ATOM 136 N HIS A 13 0.651 9.947 -3.563 1.00 0.00 N ATOM 137 CA HIS A 13 0.065 8.623 -3.394 1.00 0.00 C ATOM 138 C HIS A 13 -1.274 8.711 -2.668 1.00 0.00 C ATOM 139 O HIS A 13 -1.339 9.132 -1.513 1.00 0.00 O ATOM 140 CB HIS A 13 1.019 7.714 -2.619 1.00 0.00 C ATOM 141 CG HIS A 13 2.387 7.629 -3.223 1.00 0.00 C ATOM 142 ND1 HIS A 13 2.813 6.553 -3.974 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.427 8.494 -3.185 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.056 6.760 -4.370 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.452 7.931 -3.905 1.00 0.00 N ATOM 0 H HIS A 13 0.493 10.582 -2.780 1.00 0.00 H new ATOM 0 HA HIS A 13 -0.104 8.199 -4.384 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.105 8.079 -1.595 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.591 6.713 -2.566 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.447 9.449 -2.682 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.648 6.086 -4.972 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.370 8.349 -4.056 1.00 0.00 H new ATOM 153 N ARG A 14 -2.341 8.311 -3.353 1.00 0.00 N ATOM 154 CA ARG A 14 -3.678 8.347 -2.774 1.00 0.00 C ATOM 155 C ARG A 14 -4.103 6.960 -2.299 1.00 0.00 C ATOM 156 O ARG A 14 -3.832 5.956 -2.959 1.00 0.00 O ATOM 157 CB ARG A 14 -4.686 8.878 -3.795 1.00 0.00 C ATOM 158 CG ARG A 14 -6.122 8.862 -3.299 1.00 0.00 C ATOM 159 CD ARG A 14 -7.106 8.685 -4.445 1.00 0.00 C ATOM 160 NE ARG A 14 -6.835 7.475 -5.217 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.663 6.988 -6.135 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.806 7.606 -6.395 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.346 5.882 -6.795 1.00 0.00 N ATOM 0 H ARG A 14 -2.305 7.958 -4.309 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.655 9.016 -1.914 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.415 9.899 -4.063 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.618 8.281 -4.704 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.250 8.053 -2.580 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.337 9.793 -2.774 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.120 8.642 -4.048 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.057 9.553 -5.102 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.962 6.977 -5.042 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -9.052 8.457 -5.890 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.440 7.230 -7.100 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.466 5.405 -6.598 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.982 5.509 -7.500 1.00 0.00 H new ATOM 177 N CYS A 15 -4.769 6.912 -1.150 1.00 0.00 N ATOM 178 CA CYS A 15 -5.230 5.649 -0.586 1.00 0.00 C ATOM 179 C CYS A 15 -6.571 5.241 -1.189 1.00 0.00 C ATOM 180 O CYS A 15 -7.306 6.076 -1.716 1.00 0.00 O ATOM 181 CB CYS A 15 -5.356 5.762 0.935 1.00 0.00 C ATOM 182 SG CYS A 15 -6.057 4.283 1.735 1.00 0.00 S ATOM 0 H CYS A 15 -5.001 7.733 -0.591 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.494 4.882 -0.828 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.370 5.957 1.357 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.981 6.622 1.174 1.00 0.00 H new ATOM 187 N SER A 16 -6.882 3.951 -1.108 1.00 0.00 N ATOM 188 CA SER A 16 -8.132 3.431 -1.649 1.00 0.00 C ATOM 189 C SER A 16 -9.093 3.051 -0.527 1.00 0.00 C ATOM 190 O SER A 16 -10.311 3.146 -0.679 1.00 0.00 O ATOM 191 CB SER A 16 -7.861 2.215 -2.538 1.00 0.00 C ATOM 192 OG SER A 16 -7.067 2.568 -3.657 1.00 0.00 O ATOM 0 H SER A 16 -6.285 3.247 -0.673 1.00 0.00 H new ATOM 0 HA SER A 16 -8.594 4.215 -2.249 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.355 1.443 -1.959 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.806 1.791 -2.878 1.00 0.00 H new ATOM 0 HG SER A 16 -6.907 1.774 -4.208 1.00 0.00 H new ATOM 198 N ASP A 17 -8.536 2.620 0.599 1.00 0.00 N ATOM 199 CA ASP A 17 -9.342 2.226 1.749 1.00 0.00 C ATOM 200 C ASP A 17 -10.210 3.386 2.227 1.00 0.00 C ATOM 201 O ASP A 17 -11.428 3.254 2.352 1.00 0.00 O ATOM 202 CB ASP A 17 -8.443 1.742 2.888 1.00 0.00 C ATOM 203 CG ASP A 17 -9.117 0.695 3.753 1.00 0.00 C ATOM 204 OD1 ASP A 17 -10.327 0.842 4.029 1.00 0.00 O ATOM 205 OD2 ASP A 17 -8.436 -0.271 4.153 1.00 0.00 O ATOM 0 H ASP A 17 -7.529 2.534 0.740 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.995 1.410 1.441 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.525 1.328 2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.157 2.592 3.508 1.00 0.00 H new ATOM 210 N CYS A 18 -9.575 4.522 2.494 1.00 0.00 N ATOM 211 CA CYS A 18 -10.288 5.705 2.961 1.00 0.00 C ATOM 212 C CYS A 18 -10.427 6.733 1.841 1.00 0.00 C ATOM 213 O CYS A 18 -11.499 7.299 1.632 1.00 0.00 O ATOM 214 CB CYS A 18 -9.559 6.329 4.153 1.00 0.00 C ATOM 215 SG CYS A 18 -7.794 6.664 3.852 1.00 0.00 S ATOM 0 H CYS A 18 -8.568 4.649 2.395 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.285 5.397 3.275 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.055 7.262 4.420 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.650 5.663 5.011 1.00 0.00 H new ATOM 220 N GLY A 19 -9.333 6.969 1.123 1.00 0.00 N ATOM 221 CA GLY A 19 -9.353 7.928 0.034 1.00 0.00 C ATOM 222 C GLY A 19 -8.622 9.210 0.376 1.00 0.00 C ATOM 223 O GLY A 19 -9.151 10.306 0.187 1.00 0.00 O ATOM 0 H GLY A 19 -8.433 6.513 1.276 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.899 7.479 -0.849 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.387 8.160 -0.222 1.00 0.00 H new ATOM 227 N LYS A 20 -7.401 9.076 0.884 1.00 0.00 N ATOM 228 CA LYS A 20 -6.595 10.233 1.255 1.00 0.00 C ATOM 229 C LYS A 20 -5.504 10.490 0.221 1.00 0.00 C ATOM 230 O LYS A 20 -5.423 9.800 -0.796 1.00 0.00 O ATOM 231 CB LYS A 20 -5.965 10.020 2.634 1.00 0.00 C ATOM 232 CG LYS A 20 -6.818 10.540 3.778 1.00 0.00 C ATOM 233 CD LYS A 20 -6.249 10.133 5.127 1.00 0.00 C ATOM 234 CE LYS A 20 -6.618 11.132 6.213 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.647 10.501 7.561 1.00 0.00 N ATOM 0 H LYS A 20 -6.948 8.177 1.048 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.249 11.104 1.291 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.784 8.955 2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.994 10.515 2.661 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.881 11.627 3.721 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.833 10.156 3.680 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.623 9.146 5.398 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.164 10.055 5.057 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.900 11.952 6.211 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -7.595 11.563 5.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.902 11.215 8.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.350 9.735 7.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.708 10.112 7.782 1.00 0.00 H new ATOM 249 N PHE A 21 -4.666 11.486 0.487 1.00 0.00 N ATOM 250 CA PHE A 21 -3.579 11.834 -0.421 1.00 0.00 C ATOM 251 C PHE A 21 -2.289 12.097 0.350 1.00 0.00 C ATOM 252 O PHE A 21 -2.318 12.518 1.507 1.00 0.00 O ATOM 253 CB PHE A 21 -3.952 13.066 -1.248 1.00 0.00 C ATOM 254 CG PHE A 21 -2.988 13.354 -2.364 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.077 12.673 -3.567 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.992 14.305 -2.209 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.191 12.935 -4.595 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.104 14.572 -3.234 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.203 13.885 -4.428 1.00 0.00 C ATOM 0 H PHE A 21 -4.719 12.067 1.324 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.415 10.990 -1.092 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.948 12.924 -1.667 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.003 13.933 -0.590 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.848 11.929 -3.703 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.909 14.844 -1.277 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.271 12.397 -5.528 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.334 15.317 -3.101 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.509 14.090 -5.230 1.00 0.00 H new ATOM 269 N PHE A 22 -1.157 11.845 -0.299 1.00 0.00 N ATOM 270 CA PHE A 22 0.145 12.052 0.325 1.00 0.00 C ATOM 271 C PHE A 22 1.177 12.500 -0.705 1.00 0.00 C ATOM 272 O PHE A 22 0.900 12.531 -1.905 1.00 0.00 O ATOM 273 CB PHE A 22 0.615 10.767 1.010 1.00 0.00 C ATOM 274 CG PHE A 22 -0.361 10.232 2.018 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.596 9.749 1.618 1.00 0.00 C ATOM 276 CD2 PHE A 22 -0.043 10.213 3.367 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.497 9.258 2.544 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.940 9.722 4.298 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.168 9.243 3.885 1.00 0.00 C ATOM 0 H PHE A 22 -1.115 11.497 -1.257 1.00 0.00 H new ATOM 0 HA PHE A 22 0.041 12.838 1.073 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.795 10.006 0.251 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.568 10.956 1.504 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.858 9.756 0.570 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.916 10.586 3.695 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.458 8.886 2.219 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.681 9.713 5.346 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.870 8.857 4.610 1.00 0.00 H new ATOM 289 N LEU A 23 2.367 12.847 -0.229 1.00 0.00 N ATOM 290 CA LEU A 23 3.442 13.295 -1.108 1.00 0.00 C ATOM 291 C LEU A 23 4.690 12.438 -0.921 1.00 0.00 C ATOM 292 O LEU A 23 5.377 12.107 -1.887 1.00 0.00 O ATOM 293 CB LEU A 23 3.772 14.763 -0.835 1.00 0.00 C ATOM 294 CG LEU A 23 2.744 15.784 -1.324 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.683 15.795 -2.843 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.373 15.484 -0.735 1.00 0.00 C ATOM 0 H LEU A 23 2.613 12.827 0.761 1.00 0.00 H new ATOM 0 HA LEU A 23 3.103 13.191 -2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.900 14.892 0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.731 14.992 -1.300 1.00 0.00 H new ATOM 0 HG LEU A 23 3.054 16.773 -0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.946 16.528 -3.172 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.661 16.059 -3.245 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.398 14.806 -3.203 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.654 16.220 -1.094 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.055 14.487 -1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.427 15.529 0.353 1.00 0.00 H new ATOM 308 N GLN A 24 4.976 12.082 0.327 1.00 0.00 N ATOM 309 CA GLN A 24 6.141 11.262 0.640 1.00 0.00 C ATOM 310 C GLN A 24 5.757 9.790 0.750 1.00 0.00 C ATOM 311 O GLN A 24 5.029 9.395 1.660 1.00 0.00 O ATOM 312 CB GLN A 24 6.786 11.732 1.944 1.00 0.00 C ATOM 313 CG GLN A 24 7.050 13.228 1.988 1.00 0.00 C ATOM 314 CD GLN A 24 8.254 13.584 2.839 1.00 0.00 C ATOM 315 OE1 GLN A 24 8.863 12.717 3.465 1.00 0.00 O ATOM 316 NE2 GLN A 24 8.602 14.865 2.866 1.00 0.00 N ATOM 0 H GLN A 24 4.417 12.348 1.138 1.00 0.00 H new ATOM 0 HA GLN A 24 6.860 11.371 -0.172 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.139 11.461 2.778 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.727 11.201 2.086 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.205 13.596 0.974 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.170 13.737 2.380 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.068 15.550 2.331 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.403 15.164 3.422 1.00 0.00 H new ATOM 325 N ALA A 25 6.251 8.983 -0.183 1.00 0.00 N ATOM 326 CA ALA A 25 5.961 7.555 -0.190 1.00 0.00 C ATOM 327 C ALA A 25 5.850 7.011 1.230 1.00 0.00 C ATOM 328 O ALA A 25 4.810 6.483 1.624 1.00 0.00 O ATOM 329 CB ALA A 25 7.034 6.802 -0.964 1.00 0.00 C ATOM 0 H ALA A 25 6.854 9.294 -0.944 1.00 0.00 H new ATOM 0 HA ALA A 25 5.001 7.406 -0.684 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.805 5.736 -0.961 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.063 7.164 -1.992 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.004 6.966 -0.494 1.00 0.00 H new ATOM 335 N SER A 26 6.929 7.141 1.995 1.00 0.00 N ATOM 336 CA SER A 26 6.954 6.658 3.371 1.00 0.00 C ATOM 337 C SER A 26 5.676 7.047 4.106 1.00 0.00 C ATOM 338 O SER A 26 5.014 6.205 4.711 1.00 0.00 O ATOM 339 CB SER A 26 8.171 7.220 4.108 1.00 0.00 C ATOM 340 OG SER A 26 9.359 7.013 3.364 1.00 0.00 O ATOM 0 H SER A 26 7.798 7.577 1.685 1.00 0.00 H new ATOM 0 HA SER A 26 7.022 5.570 3.348 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.031 8.286 4.287 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.262 6.743 5.084 1.00 0.00 H new ATOM 0 HG SER A 26 10.122 7.383 3.856 1.00 0.00 H new ATOM 346 N ASN A 27 5.335 8.331 4.049 1.00 0.00 N ATOM 347 CA ASN A 27 4.136 8.833 4.710 1.00 0.00 C ATOM 348 C ASN A 27 2.894 8.094 4.220 1.00 0.00 C ATOM 349 O ASN A 27 1.937 7.901 4.970 1.00 0.00 O ATOM 350 CB ASN A 27 3.981 10.334 4.460 1.00 0.00 C ATOM 351 CG ASN A 27 5.180 11.128 4.941 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.291 10.604 5.026 1.00 0.00 O ATOM 353 ND2 ASN A 27 4.960 12.398 5.260 1.00 0.00 N ATOM 0 H ASN A 27 5.872 9.042 3.552 1.00 0.00 H new ATOM 0 HA ASN A 27 4.242 8.659 5.781 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.837 10.509 3.394 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.085 10.693 4.966 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.729 12.981 5.591 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.022 12.790 5.174 1.00 0.00 H new ATOM 360 N PHE A 28 2.918 7.681 2.958 1.00 0.00 N ATOM 361 CA PHE A 28 1.795 6.962 2.367 1.00 0.00 C ATOM 362 C PHE A 28 1.758 5.516 2.853 1.00 0.00 C ATOM 363 O PHE A 28 0.685 4.939 3.035 1.00 0.00 O ATOM 364 CB PHE A 28 1.886 6.997 0.840 1.00 0.00 C ATOM 365 CG PHE A 28 0.965 6.024 0.162 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.359 6.354 -0.077 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.423 4.779 -0.237 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.209 5.460 -0.700 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.578 3.880 -0.861 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.740 4.222 -1.093 1.00 0.00 C ATOM 0 H PHE A 28 3.703 7.832 2.324 1.00 0.00 H new ATOM 0 HA PHE A 28 0.875 7.455 2.680 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.656 8.005 0.493 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.912 6.783 0.540 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.731 7.321 0.227 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.453 4.507 -0.058 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.239 5.729 -0.879 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.948 2.912 -1.166 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.403 3.522 -1.581 1.00 0.00 H new ATOM 380 N ILE A 29 2.936 4.938 3.060 1.00 0.00 N ATOM 381 CA ILE A 29 3.038 3.560 3.525 1.00 0.00 C ATOM 382 C ILE A 29 2.581 3.433 4.974 1.00 0.00 C ATOM 383 O ILE A 29 1.782 2.559 5.308 1.00 0.00 O ATOM 384 CB ILE A 29 4.480 3.032 3.405 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.997 3.214 1.976 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.543 1.568 3.814 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.437 2.789 1.796 1.00 0.00 C ATOM 0 H ILE A 29 3.833 5.402 2.913 1.00 0.00 H new ATOM 0 HA ILE A 29 2.386 2.962 2.888 1.00 0.00 H new ATOM 0 HB ILE A 29 5.118 3.605 4.077 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.369 2.639 1.295 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.898 4.262 1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.568 1.209 3.724 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.212 1.464 4.847 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.894 0.980 3.164 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.736 2.946 0.760 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.076 3.381 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.539 1.733 2.047 1.00 0.00 H new ATOM 399 N GLN A 30 3.093 4.313 5.829 1.00 0.00 N ATOM 400 CA GLN A 30 2.735 4.299 7.243 1.00 0.00 C ATOM 401 C GLN A 30 1.254 4.609 7.432 1.00 0.00 C ATOM 402 O GLN A 30 0.733 4.542 8.546 1.00 0.00 O ATOM 403 CB GLN A 30 3.583 5.312 8.014 1.00 0.00 C ATOM 404 CG GLN A 30 5.066 5.239 7.688 1.00 0.00 C ATOM 405 CD GLN A 30 5.830 4.342 8.642 1.00 0.00 C ATOM 406 OE1 GLN A 30 6.037 4.688 9.806 1.00 0.00 O ATOM 407 NE2 GLN A 30 6.253 3.183 8.154 1.00 0.00 N ATOM 0 H GLN A 30 3.756 5.043 5.568 1.00 0.00 H new ATOM 0 HA GLN A 30 2.931 3.300 7.633 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.221 6.317 7.796 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.446 5.149 9.083 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.193 4.871 6.670 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.491 6.242 7.720 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.059 2.937 7.183 1.00 0.00 H new ATOM 0 HE22 GLN A 30 6.772 2.538 8.750 1.00 0.00 H new ATOM 416 N HIS A 31 0.580 4.948 6.338 1.00 0.00 N ATOM 417 CA HIS A 31 -0.842 5.268 6.384 1.00 0.00 C ATOM 418 C HIS A 31 -1.686 4.045 6.035 1.00 0.00 C ATOM 419 O HIS A 31 -2.767 3.847 6.588 1.00 0.00 O ATOM 420 CB HIS A 31 -1.161 6.413 5.422 1.00 0.00 C ATOM 421 CG HIS A 31 -2.588 6.436 4.970 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.606 6.990 5.717 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.166 5.970 3.838 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.748 6.863 5.065 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.508 6.247 3.921 1.00 0.00 N ATOM 0 H HIS A 31 0.996 5.008 5.409 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.086 5.579 7.400 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.927 7.360 5.908 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.513 6.334 4.549 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.495 7.429 6.631 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.664 5.473 3.021 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.713 7.205 5.409 1.00 0.00 H new ATOM 433 N ARG A 32 -1.184 3.230 5.113 1.00 0.00 N ATOM 434 CA ARG A 32 -1.892 2.028 4.689 1.00 0.00 C ATOM 435 C ARG A 32 -1.895 0.979 5.798 1.00 0.00 C ATOM 436 O ARG A 32 -2.608 -0.021 5.717 1.00 0.00 O ATOM 437 CB ARG A 32 -1.249 1.450 3.427 1.00 0.00 C ATOM 438 CG ARG A 32 -1.212 2.425 2.261 1.00 0.00 C ATOM 439 CD ARG A 32 -2.540 2.455 1.520 1.00 0.00 C ATOM 440 NE ARG A 32 -2.944 1.127 1.066 1.00 0.00 N ATOM 441 CZ ARG A 32 -2.412 0.517 0.012 1.00 0.00 C ATOM 442 NH1 ARG A 32 -1.459 1.113 -0.691 1.00 0.00 N ATOM 443 NH2 ARG A 32 -2.832 -0.691 -0.339 1.00 0.00 N ATOM 0 H ARG A 32 -0.290 3.380 4.645 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.924 2.303 4.469 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.231 1.136 3.659 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.798 0.557 3.126 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.976 3.424 2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.416 2.141 1.573 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.310 2.865 2.173 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.461 3.123 0.662 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.674 0.641 1.586 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.133 2.042 -0.423 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.052 0.643 -1.500 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.564 -1.153 0.200 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.423 -1.158 -1.148 1.00 0.00 H new ATOM 457 N ARG A 33 -1.093 1.215 6.831 1.00 0.00 N ATOM 458 CA ARG A 33 -1.002 0.290 7.954 1.00 0.00 C ATOM 459 C ARG A 33 -2.222 0.415 8.861 1.00 0.00 C ATOM 460 O ARG A 33 -2.742 -0.584 9.360 1.00 0.00 O ATOM 461 CB ARG A 33 0.273 0.554 8.757 1.00 0.00 C ATOM 462 CG ARG A 33 1.277 1.437 8.034 1.00 0.00 C ATOM 463 CD ARG A 33 2.706 1.093 8.425 1.00 0.00 C ATOM 464 NE ARG A 33 3.149 1.844 9.596 1.00 0.00 N ATOM 465 CZ ARG A 33 4.204 1.506 10.330 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.919 0.435 10.015 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.545 2.241 11.381 1.00 0.00 N ATOM 0 H ARG A 33 -0.497 2.039 6.913 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.969 -0.724 7.556 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.005 1.023 9.704 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.746 -0.399 8.996 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.156 1.321 6.957 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.077 2.483 8.267 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.778 0.025 8.631 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.371 1.302 7.587 1.00 0.00 H new ATOM 0 HE ARG A 33 2.620 2.673 9.865 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.660 -0.132 9.208 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.728 0.178 10.580 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.997 3.066 11.626 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.355 1.981 11.944 1.00 0.00 H new ATOM 481 N ILE A 34 -2.673 1.647 9.071 1.00 0.00 N ATOM 482 CA ILE A 34 -3.832 1.902 9.918 1.00 0.00 C ATOM 483 C ILE A 34 -4.977 0.952 9.583 1.00 0.00 C ATOM 484 O ILE A 34 -5.666 0.454 10.474 1.00 0.00 O ATOM 485 CB ILE A 34 -4.326 3.354 9.774 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.258 3.481 8.567 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.145 4.304 9.641 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.852 4.863 8.406 1.00 0.00 C ATOM 0 H ILE A 34 -2.254 2.484 8.666 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.514 1.735 10.947 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.885 3.623 10.670 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.706 3.224 7.663 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.066 2.756 8.664 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.510 5.326 9.540 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.516 4.229 10.528 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.562 4.038 8.759 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.502 4.880 7.531 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.432 5.115 9.294 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.051 5.591 8.277 1.00 0.00 H new ATOM 500 N HIS A 35 -5.174 0.704 8.292 1.00 0.00 N ATOM 501 CA HIS A 35 -6.235 -0.189 7.838 1.00 0.00 C ATOM 502 C HIS A 35 -5.894 -1.642 8.156 1.00 0.00 C ATOM 503 O HIS A 35 -6.781 -2.489 8.270 1.00 0.00 O ATOM 504 CB HIS A 35 -6.463 -0.024 6.336 1.00 0.00 C ATOM 505 CG HIS A 35 -6.620 1.403 5.908 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.726 2.165 6.220 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.802 2.207 5.188 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.582 3.375 5.710 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.423 3.427 5.080 1.00 0.00 N ATOM 0 H HIS A 35 -4.613 1.108 7.542 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.150 0.076 8.367 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.624 -0.466 5.799 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.355 -0.581 6.049 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.530 1.844 6.760 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.841 1.939 4.776 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.292 4.184 5.794 1.00 0.00 H new ATOM 517 N THR A 36 -4.603 -1.925 8.297 1.00 0.00 N ATOM 518 CA THR A 36 -4.145 -3.276 8.599 1.00 0.00 C ATOM 519 C THR A 36 -4.390 -3.625 10.062 1.00 0.00 C ATOM 520 O THR A 36 -3.764 -3.061 10.958 1.00 0.00 O ATOM 521 CB THR A 36 -2.646 -3.443 8.287 1.00 0.00 C ATOM 522 OG1 THR A 36 -1.860 -2.847 9.325 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.297 -2.807 6.950 1.00 0.00 C ATOM 0 H THR A 36 -3.856 -1.237 8.207 1.00 0.00 H new ATOM 0 HA THR A 36 -4.718 -3.953 7.966 1.00 0.00 H new ATOM 0 HB THR A 36 -2.426 -4.509 8.232 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.423 -2.249 9.860 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.233 -2.938 6.752 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.875 -3.284 6.158 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.532 -1.743 6.981 1.00 0.00 H new ATOM 531 N GLY A 37 -5.306 -4.560 10.298 1.00 0.00 N ATOM 532 CA GLY A 37 -5.617 -4.968 11.655 1.00 0.00 C ATOM 533 C GLY A 37 -5.966 -6.440 11.752 1.00 0.00 C ATOM 534 O GLY A 37 -6.535 -7.011 10.822 1.00 0.00 O ATOM 0 H GLY A 37 -5.838 -5.042 9.573 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.764 -4.757 12.299 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.452 -4.374 12.027 1.00 0.00 H new ATOM 538 N GLU A 38 -5.624 -7.055 12.879 1.00 0.00 N ATOM 539 CA GLU A 38 -5.903 -8.470 13.092 1.00 0.00 C ATOM 540 C GLU A 38 -7.377 -8.691 13.421 1.00 0.00 C ATOM 541 O GLU A 38 -7.929 -8.046 14.313 1.00 0.00 O ATOM 542 CB GLU A 38 -5.030 -9.022 14.221 1.00 0.00 C ATOM 543 CG GLU A 38 -4.822 -10.525 14.151 1.00 0.00 C ATOM 544 CD GLU A 38 -3.950 -11.047 15.277 1.00 0.00 C ATOM 545 OE1 GLU A 38 -2.789 -10.600 15.384 1.00 0.00 O ATOM 546 OE2 GLU A 38 -4.429 -11.901 16.050 1.00 0.00 O ATOM 0 H GLU A 38 -5.153 -6.596 13.659 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.670 -9.002 12.169 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.059 -8.528 14.193 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.487 -8.771 15.178 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.790 -11.024 14.185 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.366 -10.781 13.195 1.00 0.00 H new ATOM 553 N LYS A 39 -8.009 -9.605 12.693 1.00 0.00 N ATOM 554 CA LYS A 39 -9.418 -9.913 12.905 1.00 0.00 C ATOM 555 C LYS A 39 -9.669 -10.351 14.345 1.00 0.00 C ATOM 556 O LYS A 39 -8.812 -10.952 14.994 1.00 0.00 O ATOM 557 CB LYS A 39 -9.873 -11.010 11.940 1.00 0.00 C ATOM 558 CG LYS A 39 -9.440 -12.405 12.357 1.00 0.00 C ATOM 559 CD LYS A 39 -8.120 -12.795 11.712 1.00 0.00 C ATOM 560 CE LYS A 39 -8.308 -13.193 10.256 1.00 0.00 C ATOM 561 NZ LYS A 39 -7.080 -13.815 9.688 1.00 0.00 N ATOM 0 H LYS A 39 -7.567 -10.146 11.950 1.00 0.00 H new ATOM 0 HA LYS A 39 -9.994 -9.008 12.714 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -10.960 -10.985 11.861 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -9.476 -10.797 10.948 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.343 -12.448 13.442 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -10.209 -13.125 12.077 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.422 -11.960 11.775 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -7.676 -13.624 12.263 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -9.140 -13.893 10.175 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.574 -12.313 9.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -7.249 -14.072 8.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -6.292 -13.139 9.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.841 -14.669 10.231 1.00 0.00 H new ATOM 575 N PRO A 40 -10.870 -10.045 14.857 1.00 0.00 N ATOM 576 CA PRO A 40 -11.261 -10.400 16.224 1.00 0.00 C ATOM 577 C PRO A 40 -11.460 -11.902 16.399 1.00 0.00 C ATOM 578 O PRO A 40 -11.317 -12.671 15.449 1.00 0.00 O ATOM 579 CB PRO A 40 -12.586 -9.659 16.418 1.00 0.00 C ATOM 580 CG PRO A 40 -13.132 -9.493 15.042 1.00 0.00 C ATOM 581 CD PRO A 40 -11.939 -9.330 14.141 1.00 0.00 C ATOM 0 HA PRO A 40 -10.495 -10.129 16.950 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -13.269 -10.228 17.049 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -12.433 -8.695 16.902 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -13.726 -10.359 14.751 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -13.787 -8.623 14.984 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -12.119 -9.759 13.155 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -11.689 -8.280 13.991 1.00 0.00 H new ATOM 589 N SER A 41 -11.790 -12.313 17.619 1.00 0.00 N ATOM 590 CA SER A 41 -12.005 -13.724 17.919 1.00 0.00 C ATOM 591 C SER A 41 -13.489 -14.073 17.850 1.00 0.00 C ATOM 592 O SER A 41 -14.314 -13.464 18.530 1.00 0.00 O ATOM 593 CB SER A 41 -11.453 -14.062 19.305 1.00 0.00 C ATOM 594 OG SER A 41 -12.200 -13.419 20.323 1.00 0.00 O ATOM 0 H SER A 41 -11.914 -11.689 18.416 1.00 0.00 H new ATOM 0 HA SER A 41 -11.475 -14.315 17.172 1.00 0.00 H new ATOM 0 HB2 SER A 41 -11.479 -15.141 19.457 1.00 0.00 H new ATOM 0 HB3 SER A 41 -10.409 -13.757 19.368 1.00 0.00 H new ATOM 0 HG SER A 41 -13.103 -13.226 19.994 1.00 0.00 H new ATOM 600 N GLY A 42 -13.820 -15.061 17.024 1.00 0.00 N ATOM 601 CA GLY A 42 -15.203 -15.475 16.881 1.00 0.00 C ATOM 602 C GLY A 42 -15.652 -15.509 15.433 1.00 0.00 C ATOM 603 O GLY A 42 -15.797 -16.572 14.830 1.00 0.00 O ATOM 0 H GLY A 42 -13.155 -15.582 16.452 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -15.330 -16.464 17.321 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -15.843 -14.793 17.441 1.00 0.00 H new ATOM 607 N PRO A 43 -15.881 -14.321 14.853 1.00 0.00 N ATOM 608 CA PRO A 43 -16.320 -14.192 13.460 1.00 0.00 C ATOM 609 C PRO A 43 -15.226 -14.575 12.469 1.00 0.00 C ATOM 610 O PRO A 43 -14.311 -13.795 12.209 1.00 0.00 O ATOM 611 CB PRO A 43 -16.661 -12.705 13.332 1.00 0.00 C ATOM 612 CG PRO A 43 -15.833 -12.036 14.374 1.00 0.00 C ATOM 613 CD PRO A 43 -15.729 -13.013 15.512 1.00 0.00 C ATOM 0 HA PRO A 43 -17.154 -14.856 13.232 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -16.425 -12.329 12.337 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -17.724 -12.527 13.496 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -14.846 -11.783 13.985 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -16.295 -11.104 14.701 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -14.771 -12.931 16.026 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -16.506 -12.846 16.258 1.00 0.00 H new ATOM 621 N SER A 44 -15.328 -15.781 11.920 1.00 0.00 N ATOM 622 CA SER A 44 -14.344 -16.269 10.960 1.00 0.00 C ATOM 623 C SER A 44 -14.912 -16.250 9.544 1.00 0.00 C ATOM 624 O SER A 44 -16.120 -16.385 9.345 1.00 0.00 O ATOM 625 CB SER A 44 -13.903 -17.687 11.326 1.00 0.00 C ATOM 626 OG SER A 44 -12.966 -18.187 10.388 1.00 0.00 O ATOM 0 H SER A 44 -16.081 -16.438 12.123 1.00 0.00 H new ATOM 0 HA SER A 44 -13.479 -15.607 10.995 1.00 0.00 H new ATOM 0 HB2 SER A 44 -13.461 -17.688 12.322 1.00 0.00 H new ATOM 0 HB3 SER A 44 -14.772 -18.344 11.362 1.00 0.00 H new ATOM 0 HG SER A 44 -12.698 -19.094 10.645 1.00 0.00 H new ATOM 632 N SER A 45 -14.032 -16.082 8.562 1.00 0.00 N ATOM 633 CA SER A 45 -14.444 -16.041 7.164 1.00 0.00 C ATOM 634 C SER A 45 -13.408 -16.718 6.272 1.00 0.00 C ATOM 635 O SER A 45 -12.217 -16.723 6.579 1.00 0.00 O ATOM 636 CB SER A 45 -14.655 -14.594 6.714 1.00 0.00 C ATOM 637 OG SER A 45 -15.977 -14.163 6.984 1.00 0.00 O ATOM 0 H SER A 45 -13.029 -15.972 8.709 1.00 0.00 H new ATOM 0 HA SER A 45 -15.385 -16.583 7.073 1.00 0.00 H new ATOM 0 HB2 SER A 45 -13.946 -13.944 7.226 1.00 0.00 H new ATOM 0 HB3 SER A 45 -14.452 -14.509 5.646 1.00 0.00 H new ATOM 0 HG SER A 45 -16.343 -14.678 7.733 1.00 0.00 H new ATOM 643 N GLY A 46 -13.872 -17.289 5.165 1.00 0.00 N ATOM 644 CA GLY A 46 -12.973 -17.961 4.244 1.00 0.00 C ATOM 645 C GLY A 46 -13.451 -19.352 3.879 1.00 0.00 C ATOM 646 O GLY A 46 -13.434 -20.235 4.736 1.00 0.00 O ATOM 0 H GLY A 46 -14.854 -17.299 4.889 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -12.874 -17.364 3.337 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.981 -18.027 4.692 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.271 5.098 3.976 1.00 0.00 ZN