USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 GLN : amide:sc= -8.7! C(o=-26!,f=-38!) USER MOD Set 1.2: A 50 HIS : +bothHN:sc= -15.4! C(o=-26!,f=-43!) USER MOD Set 1.3: A 54 HIS : no HD1:sc= -1.82 K(o=-26,f=-28!) USER MOD Single : A 30 LYS NZ :NH3+ 160:sc= 0.219 (180deg=0.0954) USER MOD Single : A 33 SER OG : rot 180:sc= 0.0449 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -110:sc= -0.213 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 47 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 48 THR OG1 : rot 67:sc= -1.74! USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 29 4.306 -3.273 8.250 1.00 0.00 N ATOM 2 CA GLU A 29 5.776 -3.513 8.205 1.00 0.00 C ATOM 3 C GLU A 29 6.053 -4.874 7.563 1.00 0.00 C ATOM 4 O GLU A 29 7.076 -5.083 6.943 1.00 0.00 O ATOM 5 CB GLU A 29 6.340 -3.496 9.626 1.00 0.00 C ATOM 6 CG GLU A 29 5.954 -4.790 10.345 1.00 0.00 C ATOM 7 CD GLU A 29 6.340 -4.690 11.821 1.00 0.00 C ATOM 8 OE1 GLU A 29 6.908 -3.678 12.198 1.00 0.00 O ATOM 9 OE2 GLU A 29 6.062 -5.627 12.551 1.00 0.00 O ATOM 0 HA GLU A 29 6.253 -2.730 7.615 1.00 0.00 H new ATOM 0 HB2 GLU A 29 7.425 -3.394 9.597 1.00 0.00 H new ATOM 0 HB3 GLU A 29 5.953 -2.635 10.172 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.882 -4.965 10.250 1.00 0.00 H new ATOM 0 HG3 GLU A 29 6.458 -5.639 9.883 1.00 0.00 H new ATOM 18 N LYS A 30 5.145 -5.801 7.705 1.00 0.00 N ATOM 19 CA LYS A 30 5.357 -7.148 7.104 1.00 0.00 C ATOM 20 C LYS A 30 4.725 -7.187 5.710 1.00 0.00 C ATOM 21 O LYS A 30 3.848 -6.406 5.396 1.00 0.00 O ATOM 22 CB LYS A 30 4.703 -8.211 7.989 1.00 0.00 C ATOM 23 CG LYS A 30 3.485 -7.610 8.693 1.00 0.00 C ATOM 24 CD LYS A 30 2.418 -8.692 8.880 1.00 0.00 C ATOM 25 CE LYS A 30 1.202 -8.095 9.589 1.00 0.00 C ATOM 26 NZ LYS A 30 -0.044 -8.568 8.921 1.00 0.00 N ATOM 0 H LYS A 30 4.267 -5.684 8.211 1.00 0.00 H new ATOM 0 HA LYS A 30 6.426 -7.348 7.026 1.00 0.00 H new ATOM 0 HB2 LYS A 30 4.402 -9.067 7.385 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.418 -8.577 8.726 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.776 -7.200 9.660 1.00 0.00 H new ATOM 0 HG3 LYS A 30 3.082 -6.785 8.105 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.124 -9.099 7.912 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.822 -9.519 9.464 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.199 -8.389 10.639 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.251 -7.006 9.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.849 -8.458 9.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.212 -8.006 8.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.059 -9.570 8.664 1.00 0.00 H new ATOM 40 N PRO A 31 5.168 -8.095 4.881 1.00 0.00 N ATOM 41 CA PRO A 31 4.641 -8.246 3.497 1.00 0.00 C ATOM 42 C PRO A 31 3.112 -8.181 3.451 1.00 0.00 C ATOM 43 O PRO A 31 2.429 -9.010 4.021 1.00 0.00 O ATOM 44 CB PRO A 31 5.130 -9.631 3.075 1.00 0.00 C ATOM 45 CG PRO A 31 6.363 -9.881 3.881 1.00 0.00 C ATOM 46 CD PRO A 31 6.223 -9.077 5.177 1.00 0.00 C ATOM 0 HA PRO A 31 4.982 -7.445 2.842 1.00 0.00 H new ATOM 0 HB2 PRO A 31 4.373 -10.391 3.270 1.00 0.00 H new ATOM 0 HB3 PRO A 31 5.346 -9.663 2.007 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.474 -10.944 4.097 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.252 -9.573 3.331 1.00 0.00 H new ATOM 0 HD2 PRO A 31 5.947 -9.717 6.015 1.00 0.00 H new ATOM 0 HD3 PRO A 31 7.159 -8.587 5.445 1.00 0.00 H new ATOM 54 N PHE A 32 2.568 -7.203 2.778 1.00 0.00 N ATOM 55 CA PHE A 32 1.085 -7.088 2.700 1.00 0.00 C ATOM 56 C PHE A 32 0.687 -6.494 1.347 1.00 0.00 C ATOM 57 O PHE A 32 1.250 -5.515 0.898 1.00 0.00 O ATOM 58 CB PHE A 32 0.585 -6.176 3.823 1.00 0.00 C ATOM 59 CG PHE A 32 -0.699 -6.734 4.390 1.00 0.00 C ATOM 60 CD1 PHE A 32 -1.788 -6.980 3.547 1.00 0.00 C ATOM 61 CD2 PHE A 32 -0.799 -7.004 5.761 1.00 0.00 C ATOM 62 CE1 PHE A 32 -2.979 -7.496 4.072 1.00 0.00 C ATOM 63 CE2 PHE A 32 -1.990 -7.520 6.286 1.00 0.00 C ATOM 64 CZ PHE A 32 -3.080 -7.766 5.443 1.00 0.00 C ATOM 0 H PHE A 32 3.087 -6.480 2.280 1.00 0.00 H new ATOM 0 HA PHE A 32 0.639 -8.077 2.807 1.00 0.00 H new ATOM 0 HB2 PHE A 32 1.338 -6.100 4.607 1.00 0.00 H new ATOM 0 HB3 PHE A 32 0.419 -5.169 3.441 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -1.710 -6.772 2.490 1.00 0.00 H new ATOM 0 HD2 PHE A 32 0.042 -6.814 6.412 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -3.819 -7.686 3.421 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -2.068 -7.728 7.343 1.00 0.00 H new ATOM 0 HZ PHE A 32 -3.998 -8.164 5.849 1.00 0.00 H new ATOM 74 N SER A 33 -0.282 -7.078 0.695 1.00 0.00 N ATOM 75 CA SER A 33 -0.718 -6.547 -0.627 1.00 0.00 C ATOM 76 C SER A 33 -2.029 -5.775 -0.455 1.00 0.00 C ATOM 77 O SER A 33 -2.796 -6.031 0.451 1.00 0.00 O ATOM 78 CB SER A 33 -0.933 -7.710 -1.597 1.00 0.00 C ATOM 79 OG SER A 33 -1.241 -8.886 -0.859 1.00 0.00 O ATOM 0 H SER A 33 -0.790 -7.900 1.021 1.00 0.00 H new ATOM 0 HA SER A 33 0.048 -5.881 -1.024 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.743 -7.478 -2.288 1.00 0.00 H new ATOM 0 HB3 SER A 33 -0.037 -7.868 -2.198 1.00 0.00 H new ATOM 0 HG SER A 33 -1.381 -9.633 -1.478 1.00 0.00 H new ATOM 85 N CYS A 34 -2.292 -4.829 -1.316 1.00 0.00 N ATOM 86 CA CYS A 34 -3.553 -4.043 -1.194 1.00 0.00 C ATOM 87 C CYS A 34 -4.742 -4.911 -1.612 1.00 0.00 C ATOM 88 O CYS A 34 -4.587 -6.057 -1.982 1.00 0.00 O ATOM 89 CB CYS A 34 -3.478 -2.809 -2.096 1.00 0.00 C ATOM 90 SG CYS A 34 -5.010 -1.856 -1.943 1.00 0.00 S ATOM 0 H CYS A 34 -1.690 -4.567 -2.097 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.682 -3.727 -0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.624 -2.192 -1.816 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.327 -3.111 -3.132 1.00 0.00 H new ATOM 95 N SER A 35 -5.931 -4.373 -1.553 1.00 0.00 N ATOM 96 CA SER A 35 -7.131 -5.168 -1.943 1.00 0.00 C ATOM 97 C SER A 35 -7.273 -5.181 -3.467 1.00 0.00 C ATOM 98 O SER A 35 -6.999 -6.171 -4.116 1.00 0.00 O ATOM 99 CB SER A 35 -8.380 -4.543 -1.322 1.00 0.00 C ATOM 100 OG SER A 35 -8.518 -4.997 0.018 1.00 0.00 O ATOM 0 H SER A 35 -6.123 -3.418 -1.252 1.00 0.00 H new ATOM 0 HA SER A 35 -7.016 -6.191 -1.584 1.00 0.00 H new ATOM 0 HB2 SER A 35 -8.305 -3.456 -1.343 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.262 -4.813 -1.902 1.00 0.00 H new ATOM 0 HG SER A 35 -9.317 -4.596 0.419 1.00 0.00 H new ATOM 106 N LEU A 36 -7.701 -4.091 -4.044 1.00 0.00 N ATOM 107 CA LEU A 36 -7.863 -4.050 -5.526 1.00 0.00 C ATOM 108 C LEU A 36 -6.705 -3.266 -6.148 1.00 0.00 C ATOM 109 O LEU A 36 -6.767 -2.063 -6.301 1.00 0.00 O ATOM 110 CB LEU A 36 -9.186 -3.366 -5.877 1.00 0.00 C ATOM 111 CG LEU A 36 -9.350 -3.323 -7.398 1.00 0.00 C ATOM 112 CD1 LEU A 36 -9.389 -4.750 -7.949 1.00 0.00 C ATOM 113 CD2 LEU A 36 -10.657 -2.607 -7.749 1.00 0.00 C ATOM 0 H LEU A 36 -7.945 -3.230 -3.555 1.00 0.00 H new ATOM 0 HA LEU A 36 -7.864 -5.068 -5.917 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -10.018 -3.907 -5.426 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.204 -2.355 -5.470 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.510 -2.786 -7.838 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -9.506 -4.719 -9.032 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -8.460 -5.262 -7.699 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.229 -5.287 -7.509 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.775 -2.576 -8.832 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.496 -3.145 -7.308 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -10.631 -1.590 -7.357 1.00 0.00 H new ATOM 125 N CYS A 37 -5.651 -3.944 -6.513 1.00 0.00 N ATOM 126 CA CYS A 37 -4.484 -3.253 -7.131 1.00 0.00 C ATOM 127 C CYS A 37 -3.219 -4.078 -6.882 1.00 0.00 C ATOM 128 O CYS A 37 -2.574 -3.948 -5.860 1.00 0.00 O ATOM 129 CB CYS A 37 -4.313 -1.861 -6.514 1.00 0.00 C ATOM 130 SG CYS A 37 -4.783 -1.904 -4.766 1.00 0.00 S ATOM 0 H CYS A 37 -5.548 -4.953 -6.409 1.00 0.00 H new ATOM 0 HA CYS A 37 -4.654 -3.150 -8.203 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.278 -1.533 -6.614 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -4.929 -1.138 -7.048 1.00 0.00 H new ATOM 135 N PRO A 38 -2.872 -4.927 -7.813 1.00 0.00 N ATOM 136 CA PRO A 38 -1.666 -5.798 -7.702 1.00 0.00 C ATOM 137 C PRO A 38 -0.419 -5.014 -7.283 1.00 0.00 C ATOM 138 O PRO A 38 0.416 -4.677 -8.099 1.00 0.00 O ATOM 139 CB PRO A 38 -1.494 -6.364 -9.112 1.00 0.00 C ATOM 140 CG PRO A 38 -2.853 -6.314 -9.730 1.00 0.00 C ATOM 141 CD PRO A 38 -3.594 -5.147 -9.076 1.00 0.00 C ATOM 0 HA PRO A 38 -1.791 -6.565 -6.938 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -0.779 -5.775 -9.687 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -1.114 -7.385 -9.081 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -2.782 -6.171 -10.808 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -3.386 -7.250 -9.567 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -3.574 -4.258 -9.707 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -4.642 -5.389 -8.899 1.00 0.00 H new ATOM 149 N GLN A 39 -0.286 -4.724 -6.018 1.00 0.00 N ATOM 150 CA GLN A 39 0.907 -3.965 -5.550 1.00 0.00 C ATOM 151 C GLN A 39 1.190 -4.308 -4.086 1.00 0.00 C ATOM 152 O GLN A 39 0.286 -4.485 -3.294 1.00 0.00 O ATOM 153 CB GLN A 39 0.641 -2.464 -5.681 1.00 0.00 C ATOM 154 CG GLN A 39 -0.276 -2.007 -4.545 1.00 0.00 C ATOM 155 CD GLN A 39 -0.697 -0.556 -4.782 1.00 0.00 C ATOM 156 OE1 GLN A 39 -1.441 0.008 -4.006 1.00 0.00 O ATOM 157 NE2 GLN A 39 -0.247 0.076 -5.832 1.00 0.00 N ATOM 0 H GLN A 39 -0.952 -4.980 -5.289 1.00 0.00 H new ATOM 0 HA GLN A 39 1.770 -4.235 -6.159 1.00 0.00 H new ATOM 0 HB2 GLN A 39 1.581 -1.913 -5.648 1.00 0.00 H new ATOM 0 HB3 GLN A 39 0.179 -2.248 -6.644 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.156 -2.648 -4.493 1.00 0.00 H new ATOM 0 HG3 GLN A 39 0.240 -2.096 -3.589 1.00 0.00 H new ATOM 0 HE21 GLN A 39 0.378 -0.398 -6.484 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -0.520 1.044 -6.001 1.00 0.00 H new ATOM 166 N ARG A 40 2.440 -4.403 -3.722 1.00 0.00 N ATOM 167 CA ARG A 40 2.784 -4.735 -2.310 1.00 0.00 C ATOM 168 C ARG A 40 3.499 -3.546 -1.667 1.00 0.00 C ATOM 169 O ARG A 40 4.312 -2.888 -2.286 1.00 0.00 O ATOM 170 CB ARG A 40 3.703 -5.957 -2.285 1.00 0.00 C ATOM 171 CG ARG A 40 4.706 -5.866 -3.437 1.00 0.00 C ATOM 172 CD ARG A 40 4.226 -6.732 -4.603 1.00 0.00 C ATOM 173 NE ARG A 40 5.267 -6.752 -5.669 1.00 0.00 N ATOM 174 CZ ARG A 40 5.226 -7.661 -6.605 1.00 0.00 C ATOM 175 NH1 ARG A 40 4.275 -8.554 -6.606 1.00 0.00 N ATOM 176 NH2 ARG A 40 6.136 -7.676 -7.540 1.00 0.00 N ATOM 0 H ARG A 40 3.238 -4.265 -4.342 1.00 0.00 H new ATOM 0 HA ARG A 40 1.872 -4.954 -1.754 1.00 0.00 H new ATOM 0 HB2 ARG A 40 4.231 -6.009 -1.333 1.00 0.00 H new ATOM 0 HB3 ARG A 40 3.114 -6.870 -2.373 1.00 0.00 H new ATOM 0 HG2 ARG A 40 4.812 -4.830 -3.759 1.00 0.00 H new ATOM 0 HG3 ARG A 40 5.689 -6.199 -3.104 1.00 0.00 H new ATOM 0 HD2 ARG A 40 4.024 -7.746 -4.258 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.290 -6.339 -5.001 1.00 0.00 H new ATOM 0 HE ARG A 40 6.012 -6.055 -5.667 1.00 0.00 H new ATOM 0 HH11 ARG A 40 3.563 -8.542 -5.875 1.00 0.00 H new ATOM 0 HH12 ARG A 40 4.243 -9.264 -7.337 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.879 -6.978 -7.539 1.00 0.00 H new ATOM 0 HH22 ARG A 40 6.104 -8.386 -8.271 1.00 0.00 H new ATOM 190 N SER A 41 3.204 -3.262 -0.427 1.00 0.00 N ATOM 191 CA SER A 41 3.870 -2.116 0.254 1.00 0.00 C ATOM 192 C SER A 41 4.584 -2.615 1.512 1.00 0.00 C ATOM 193 O SER A 41 4.446 -3.757 1.904 1.00 0.00 O ATOM 194 CB SER A 41 2.822 -1.072 0.643 1.00 0.00 C ATOM 195 OG SER A 41 1.567 -1.715 0.826 1.00 0.00 O ATOM 0 H SER A 41 2.531 -3.774 0.143 1.00 0.00 H new ATOM 0 HA SER A 41 4.597 -1.666 -0.422 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.121 -0.564 1.560 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.744 -0.311 -0.133 1.00 0.00 H new ATOM 0 HG SER A 41 0.959 -1.458 0.101 1.00 0.00 H new ATOM 201 N ARG A 42 5.349 -1.769 2.147 1.00 0.00 N ATOM 202 CA ARG A 42 6.070 -2.199 3.378 1.00 0.00 C ATOM 203 C ARG A 42 5.565 -1.391 4.575 1.00 0.00 C ATOM 204 O ARG A 42 4.965 -1.923 5.487 1.00 0.00 O ATOM 205 CB ARG A 42 7.573 -1.963 3.197 1.00 0.00 C ATOM 206 CG ARG A 42 7.795 -0.816 2.209 1.00 0.00 C ATOM 207 CD ARG A 42 9.129 -0.131 2.514 1.00 0.00 C ATOM 208 NE ARG A 42 9.798 0.243 1.237 1.00 0.00 N ATOM 209 CZ ARG A 42 9.387 1.286 0.568 1.00 0.00 C ATOM 210 NH1 ARG A 42 8.394 2.000 1.020 1.00 0.00 N ATOM 211 NH2 ARG A 42 9.971 1.614 -0.551 1.00 0.00 N ATOM 0 H ARG A 42 5.505 -0.801 1.867 1.00 0.00 H new ATOM 0 HA ARG A 42 5.888 -3.259 3.555 1.00 0.00 H new ATOM 0 HB2 ARG A 42 8.032 -1.725 4.156 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.053 -2.871 2.831 1.00 0.00 H new ATOM 0 HG2 ARG A 42 7.795 -1.196 1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.980 -0.096 2.281 1.00 0.00 H new ATOM 0 HD2 ARG A 42 8.963 0.757 3.124 1.00 0.00 H new ATOM 0 HD3 ARG A 42 9.769 -0.798 3.091 1.00 0.00 H new ATOM 0 HE ARG A 42 10.576 -0.315 0.886 1.00 0.00 H new ATOM 0 HH11 ARG A 42 7.939 1.744 1.896 1.00 0.00 H new ATOM 0 HH12 ARG A 42 8.073 2.815 0.498 1.00 0.00 H new ATOM 0 HH21 ARG A 42 10.749 1.056 -0.903 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.650 2.429 -1.074 1.00 0.00 H new ATOM 225 N ASP A 43 5.803 -0.107 4.582 1.00 0.00 N ATOM 226 CA ASP A 43 5.337 0.732 5.722 1.00 0.00 C ATOM 227 C ASP A 43 3.996 1.379 5.369 1.00 0.00 C ATOM 228 O ASP A 43 3.458 1.173 4.298 1.00 0.00 O ATOM 229 CB ASP A 43 6.369 1.825 6.005 1.00 0.00 C ATOM 230 CG ASP A 43 6.378 2.142 7.501 1.00 0.00 C ATOM 231 OD1 ASP A 43 6.160 1.230 8.282 1.00 0.00 O ATOM 232 OD2 ASP A 43 6.601 3.293 7.841 1.00 0.00 O ATOM 0 H ASP A 43 6.300 0.397 3.847 1.00 0.00 H new ATOM 0 HA ASP A 43 5.216 0.106 6.606 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.358 1.497 5.686 1.00 0.00 H new ATOM 0 HB3 ASP A 43 6.131 2.722 5.434 1.00 0.00 H new ATOM 237 N PHE A 44 3.451 2.162 6.261 1.00 0.00 N ATOM 238 CA PHE A 44 2.146 2.823 5.977 1.00 0.00 C ATOM 239 C PHE A 44 2.376 4.039 5.076 1.00 0.00 C ATOM 240 O PHE A 44 1.589 4.332 4.201 1.00 0.00 O ATOM 241 CB PHE A 44 1.503 3.275 7.290 1.00 0.00 C ATOM 242 CG PHE A 44 0.000 3.249 7.149 1.00 0.00 C ATOM 243 CD1 PHE A 44 -0.653 2.048 6.844 1.00 0.00 C ATOM 244 CD2 PHE A 44 -0.742 4.423 7.325 1.00 0.00 C ATOM 245 CE1 PHE A 44 -2.047 2.022 6.715 1.00 0.00 C ATOM 246 CE2 PHE A 44 -2.135 4.398 7.195 1.00 0.00 C ATOM 247 CZ PHE A 44 -2.787 3.197 6.891 1.00 0.00 C ATOM 0 H PHE A 44 3.854 2.372 7.174 1.00 0.00 H new ATOM 0 HA PHE A 44 1.484 2.117 5.475 1.00 0.00 H new ATOM 0 HB2 PHE A 44 1.814 2.620 8.104 1.00 0.00 H new ATOM 0 HB3 PHE A 44 1.838 4.281 7.544 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -0.081 1.142 6.708 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -0.239 5.349 7.561 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -2.551 1.096 6.480 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.707 5.304 7.329 1.00 0.00 H new ATOM 0 HZ PHE A 44 -3.862 3.177 6.792 1.00 0.00 H new ATOM 257 N SER A 45 3.453 4.749 5.283 1.00 0.00 N ATOM 258 CA SER A 45 3.728 5.942 4.435 1.00 0.00 C ATOM 259 C SER A 45 3.584 5.556 2.962 1.00 0.00 C ATOM 260 O SER A 45 2.897 6.210 2.203 1.00 0.00 O ATOM 261 CB SER A 45 5.151 6.438 4.696 1.00 0.00 C ATOM 262 OG SER A 45 5.393 7.601 3.913 1.00 0.00 O ATOM 0 H SER A 45 4.151 4.554 6.001 1.00 0.00 H new ATOM 0 HA SER A 45 3.020 6.734 4.677 1.00 0.00 H new ATOM 0 HB2 SER A 45 5.282 6.664 5.754 1.00 0.00 H new ATOM 0 HB3 SER A 45 5.872 5.660 4.445 1.00 0.00 H new ATOM 0 HG SER A 45 6.304 7.923 4.078 1.00 0.00 H new ATOM 268 N ALA A 46 4.223 4.494 2.554 1.00 0.00 N ATOM 269 CA ALA A 46 4.118 4.063 1.132 1.00 0.00 C ATOM 270 C ALA A 46 2.710 3.524 0.874 1.00 0.00 C ATOM 271 O ALA A 46 2.128 3.752 -0.167 1.00 0.00 O ATOM 272 CB ALA A 46 5.144 2.962 0.857 1.00 0.00 C ATOM 0 H ALA A 46 4.813 3.907 3.144 1.00 0.00 H new ATOM 0 HA ALA A 46 4.312 4.911 0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 46 5.068 2.646 -0.183 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.147 3.343 1.048 1.00 0.00 H new ATOM 0 HB3 ALA A 46 4.949 2.111 1.510 1.00 0.00 H new ATOM 278 N MET A 47 2.158 2.811 1.819 1.00 0.00 N ATOM 279 CA MET A 47 0.787 2.262 1.632 1.00 0.00 C ATOM 280 C MET A 47 -0.217 3.415 1.588 1.00 0.00 C ATOM 281 O MET A 47 -1.228 3.346 0.917 1.00 0.00 O ATOM 282 CB MET A 47 0.447 1.331 2.797 1.00 0.00 C ATOM 283 CG MET A 47 -0.624 0.330 2.357 1.00 0.00 C ATOM 284 SD MET A 47 -1.081 -0.721 3.757 1.00 0.00 S ATOM 285 CE MET A 47 -2.861 -0.409 3.704 1.00 0.00 C ATOM 0 H MET A 47 2.598 2.586 2.711 1.00 0.00 H new ATOM 0 HA MET A 47 0.741 1.703 0.698 1.00 0.00 H new ATOM 0 HB2 MET A 47 1.341 0.801 3.126 1.00 0.00 H new ATOM 0 HB3 MET A 47 0.089 1.911 3.648 1.00 0.00 H new ATOM 0 HG2 MET A 47 -1.501 0.860 1.985 1.00 0.00 H new ATOM 0 HG3 MET A 47 -0.250 -0.282 1.536 1.00 0.00 H new ATOM 0 HE1 MET A 47 -3.353 -0.970 4.499 1.00 0.00 H new ATOM 0 HE2 MET A 47 -3.048 0.656 3.843 1.00 0.00 H new ATOM 0 HE3 MET A 47 -3.257 -0.724 2.739 1.00 0.00 H new ATOM 295 N THR A 48 0.055 4.475 2.298 1.00 0.00 N ATOM 296 CA THR A 48 -0.881 5.634 2.296 1.00 0.00 C ATOM 297 C THR A 48 -0.902 6.266 0.904 1.00 0.00 C ATOM 298 O THR A 48 -1.947 6.461 0.316 1.00 0.00 O ATOM 299 CB THR A 48 -0.414 6.674 3.314 1.00 0.00 C ATOM 300 OG1 THR A 48 0.999 6.612 3.436 1.00 0.00 O ATOM 301 CG2 THR A 48 -1.061 6.390 4.671 1.00 0.00 C ATOM 0 H THR A 48 0.885 4.589 2.880 1.00 0.00 H new ATOM 0 HA THR A 48 -1.881 5.291 2.560 1.00 0.00 H new ATOM 0 HB THR A 48 -0.706 7.669 2.978 1.00 0.00 H new ATOM 0 HG1 THR A 48 1.413 6.911 2.600 1.00 0.00 H new ATOM 0 HG21 THR A 48 -0.727 7.132 5.396 1.00 0.00 H new ATOM 0 HG22 THR A 48 -2.146 6.439 4.574 1.00 0.00 H new ATOM 0 HG23 THR A 48 -0.772 5.395 5.011 1.00 0.00 H new ATOM 309 N LYS A 49 0.246 6.582 0.367 1.00 0.00 N ATOM 310 CA LYS A 49 0.284 7.192 -0.991 1.00 0.00 C ATOM 311 C LYS A 49 -0.514 6.306 -1.938 1.00 0.00 C ATOM 312 O LYS A 49 -1.263 6.774 -2.772 1.00 0.00 O ATOM 313 CB LYS A 49 1.731 7.279 -1.477 1.00 0.00 C ATOM 314 CG LYS A 49 2.551 8.127 -0.501 1.00 0.00 C ATOM 315 CD LYS A 49 1.932 9.523 -0.391 1.00 0.00 C ATOM 316 CE LYS A 49 3.028 10.544 -0.082 1.00 0.00 C ATOM 317 NZ LYS A 49 2.409 11.795 0.445 1.00 0.00 N ATOM 0 H LYS A 49 1.155 6.444 0.809 1.00 0.00 H new ATOM 0 HA LYS A 49 -0.142 8.195 -0.961 1.00 0.00 H new ATOM 0 HB2 LYS A 49 2.160 6.280 -1.555 1.00 0.00 H new ATOM 0 HB3 LYS A 49 1.765 7.719 -2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 49 2.576 7.651 0.479 1.00 0.00 H new ATOM 0 HG3 LYS A 49 3.582 8.201 -0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 49 1.429 9.784 -1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 49 1.176 9.536 0.394 1.00 0.00 H new ATOM 0 HE2 LYS A 49 3.725 10.135 0.649 1.00 0.00 H new ATOM 0 HE3 LYS A 49 3.602 10.761 -0.983 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.154 12.489 0.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 1.760 12.188 -0.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 1.880 11.581 1.315 1.00 0.00 H new ATOM 331 N HIS A 50 -0.359 5.020 -1.805 1.00 0.00 N ATOM 332 CA HIS A 50 -1.105 4.082 -2.681 1.00 0.00 C ATOM 333 C HIS A 50 -2.595 4.424 -2.633 1.00 0.00 C ATOM 334 O HIS A 50 -3.273 4.431 -3.640 1.00 0.00 O ATOM 335 CB HIS A 50 -0.888 2.651 -2.186 1.00 0.00 C ATOM 336 CG HIS A 50 -2.109 1.829 -2.485 1.00 0.00 C ATOM 337 ND1 HIS A 50 -3.008 2.183 -3.478 1.00 0.00 N ATOM 338 CD2 HIS A 50 -2.605 0.679 -1.924 1.00 0.00 C ATOM 339 CE1 HIS A 50 -3.988 1.266 -3.484 1.00 0.00 C ATOM 340 NE2 HIS A 50 -3.793 0.324 -2.557 1.00 0.00 N ATOM 0 H HIS A 50 0.256 4.577 -1.123 1.00 0.00 H new ATOM 0 HA HIS A 50 -0.747 4.169 -3.707 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -0.015 2.215 -2.671 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -0.690 2.651 -1.114 1.00 0.00 H new ATOM 0 HD1 HIS A 50 -2.938 2.994 -4.093 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -2.144 0.133 -1.115 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -4.832 1.287 -4.157 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -4.386 -0.481 -2.356 1.00 0.00 H new ATOM 348 N LEU A 51 -3.116 4.709 -1.470 1.00 0.00 N ATOM 349 CA LEU A 51 -4.562 5.049 -1.376 1.00 0.00 C ATOM 350 C LEU A 51 -4.780 6.449 -1.950 1.00 0.00 C ATOM 351 O LEU A 51 -5.736 6.701 -2.653 1.00 0.00 O ATOM 352 CB LEU A 51 -5.013 5.015 0.086 1.00 0.00 C ATOM 353 CG LEU A 51 -4.041 4.165 0.908 1.00 0.00 C ATOM 354 CD1 LEU A 51 -4.496 4.134 2.368 1.00 0.00 C ATOM 355 CD2 LEU A 51 -4.014 2.739 0.354 1.00 0.00 C ATOM 0 H LEU A 51 -2.606 4.721 -0.587 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.146 4.322 -1.941 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -5.054 6.028 0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.020 4.603 0.156 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.043 4.598 0.848 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.803 3.528 2.952 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.515 5.149 2.765 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.495 3.702 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.322 2.134 0.940 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.013 2.307 0.413 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.688 2.759 -0.686 1.00 0.00 H new ATOM 367 N ARG A 52 -3.890 7.359 -1.665 1.00 0.00 N ATOM 368 CA ARG A 52 -4.040 8.736 -2.209 1.00 0.00 C ATOM 369 C ARG A 52 -3.758 8.702 -3.711 1.00 0.00 C ATOM 370 O ARG A 52 -4.103 9.608 -4.442 1.00 0.00 O ATOM 371 CB ARG A 52 -3.045 9.673 -1.520 1.00 0.00 C ATOM 372 CG ARG A 52 -3.557 11.113 -1.603 1.00 0.00 C ATOM 373 CD ARG A 52 -2.376 12.083 -1.541 1.00 0.00 C ATOM 374 NE ARG A 52 -2.807 13.422 -2.033 1.00 0.00 N ATOM 375 CZ ARG A 52 -2.024 14.455 -1.884 1.00 0.00 C ATOM 376 NH1 ARG A 52 -0.865 14.316 -1.300 1.00 0.00 N ATOM 377 NH2 ARG A 52 -2.400 15.627 -2.318 1.00 0.00 N ATOM 0 H ARG A 52 -3.068 7.208 -1.080 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.052 9.099 -2.028 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -2.916 9.381 -0.478 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -2.067 9.596 -1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.112 11.259 -2.530 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -4.247 11.312 -0.783 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.009 12.161 -0.518 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -1.552 11.709 -2.148 1.00 0.00 H new ATOM 0 HE ARG A 52 -3.714 13.531 -2.486 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -0.572 13.400 -0.960 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -0.253 15.123 -1.183 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.306 15.735 -2.774 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -1.788 16.434 -2.201 1.00 0.00 H new ATOM 391 N THR A 53 -3.135 7.652 -4.173 1.00 0.00 N ATOM 392 CA THR A 53 -2.829 7.541 -5.626 1.00 0.00 C ATOM 393 C THR A 53 -3.840 6.596 -6.282 1.00 0.00 C ATOM 394 O THR A 53 -3.860 6.428 -7.485 1.00 0.00 O ATOM 395 CB THR A 53 -1.409 6.990 -5.808 1.00 0.00 C ATOM 396 OG1 THR A 53 -0.801 7.615 -6.930 1.00 0.00 O ATOM 397 CG2 THR A 53 -1.463 5.477 -6.034 1.00 0.00 C ATOM 0 H THR A 53 -2.824 6.864 -3.604 1.00 0.00 H new ATOM 0 HA THR A 53 -2.894 8.524 -6.093 1.00 0.00 H new ATOM 0 HB THR A 53 -0.825 7.197 -4.911 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.107 7.265 -7.047 1.00 0.00 H new ATOM 0 HG21 THR A 53 -0.451 5.092 -6.163 1.00 0.00 H new ATOM 0 HG22 THR A 53 -1.927 4.997 -5.173 1.00 0.00 H new ATOM 0 HG23 THR A 53 -2.049 5.263 -6.928 1.00 0.00 H new ATOM 405 N HIS A 54 -4.681 5.978 -5.495 1.00 0.00 N ATOM 406 CA HIS A 54 -5.693 5.044 -6.066 1.00 0.00 C ATOM 407 C HIS A 54 -6.275 5.643 -7.348 1.00 0.00 C ATOM 408 O HIS A 54 -6.842 6.718 -7.340 1.00 0.00 O ATOM 409 CB HIS A 54 -6.817 4.826 -5.048 1.00 0.00 C ATOM 410 CG HIS A 54 -6.909 3.366 -4.701 1.00 0.00 C ATOM 411 ND1 HIS A 54 -6.995 2.381 -5.671 1.00 0.00 N ATOM 412 CD2 HIS A 54 -6.933 2.708 -3.495 1.00 0.00 C ATOM 413 CE1 HIS A 54 -7.068 1.194 -5.039 1.00 0.00 C ATOM 414 NE2 HIS A 54 -7.034 1.336 -3.712 1.00 0.00 N ATOM 0 H HIS A 54 -4.710 6.080 -4.481 1.00 0.00 H new ATOM 0 HA HIS A 54 -5.219 4.090 -6.294 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -6.626 5.412 -4.149 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -7.765 5.173 -5.459 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -6.881 3.183 -2.526 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -7.145 0.243 -5.544 1.00 0.00 H new ATOM 0 HE2 HIS A 54 -7.073 0.598 -3.009 1.00 0.00 H new ATOM 422 N GLY A 55 -6.141 4.957 -8.449 1.00 0.00 N ATOM 423 CA GLY A 55 -6.687 5.488 -9.730 1.00 0.00 C ATOM 424 C GLY A 55 -6.522 7.007 -9.765 1.00 0.00 C ATOM 425 O GLY A 55 -5.425 7.471 -9.497 1.00 0.00 O ATOM 426 OXT GLY A 55 -7.495 7.683 -10.059 1.00 0.00 O ATOM 0 H GLY A 55 -5.677 4.051 -8.517 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -6.167 5.036 -10.574 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -7.740 5.224 -9.826 1.00 0.00 H new TER 430 GLY A 55 HETATM 431 ZN ZN A 84 -5.596 -0.128 -3.442 1.00 0.00 ZN