USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 279 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 23 SER OG : rot 70:sc= 1.21 USER MOD Set 1.2: A 27 GLN : amide:sc= -0.826 K(o=0.39,f=-8.7!) 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 22:sc= 0.34 USER MOD Single : A 5 SER OG : rot 35:sc= 1.17 USER MOD Single : A 6 SER OG : rot 29:sc= 0.492 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -0.114 K(o=-0.11,f=-1.4) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 154:sc= -0.14 (180deg=-0.557) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN :FLIP amide:sc= -1.38! C(o=-2.8!,f=-1.4!) USER MOD Single : A 33 LYS NZ :NH3+ -160:sc= -0.444 (180deg=-0.588) USER MOD Single : A 34 THR OG1 : rot -70:sc= 0.998 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 SER OG : rot 40:sc= 0.46 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 26.839 -8.935 7.891 1.00 0.00 N ATOM 2 CA GLY A 1 25.487 -9.434 7.718 1.00 0.00 C ATOM 3 C GLY A 1 25.240 -9.965 6.320 1.00 0.00 C ATOM 4 O GLY A 1 26.046 -10.727 5.786 1.00 0.00 O ATOM 0 H1 GLY A 1 26.958 -8.583 8.863 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.518 -9.703 7.716 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.012 -8.160 7.219 1.00 0.00 H new ATOM 0 HA2 GLY A 1 25.300 -10.226 8.443 1.00 0.00 H new ATOM 0 HA3 GLY A 1 24.778 -8.634 7.930 1.00 0.00 H new ATOM 8 N SER A 2 24.121 -9.563 5.725 1.00 0.00 N ATOM 9 CA SER A 2 23.767 -10.008 4.382 1.00 0.00 C ATOM 10 C SER A 2 23.644 -11.528 4.328 1.00 0.00 C ATOM 11 O SER A 2 24.103 -12.165 3.380 1.00 0.00 O ATOM 12 CB SER A 2 24.813 -9.533 3.373 1.00 0.00 C ATOM 13 OG SER A 2 24.681 -8.146 3.115 1.00 0.00 O ATOM 0 H SER A 2 23.444 -8.930 6.152 1.00 0.00 H new ATOM 0 HA SER A 2 22.801 -9.574 4.124 1.00 0.00 H new ATOM 0 HB2 SER A 2 25.812 -9.741 3.755 1.00 0.00 H new ATOM 0 HB3 SER A 2 24.705 -10.091 2.443 1.00 0.00 H new ATOM 0 HG SER A 2 25.362 -7.867 2.468 1.00 0.00 H new ATOM 19 N SER A 3 23.021 -12.102 5.352 1.00 0.00 N ATOM 20 CA SER A 3 22.840 -13.547 5.425 1.00 0.00 C ATOM 21 C SER A 3 21.849 -14.024 4.368 1.00 0.00 C ATOM 22 O SER A 3 20.717 -13.546 4.302 1.00 0.00 O ATOM 23 CB SER A 3 22.353 -13.952 6.817 1.00 0.00 C ATOM 24 OG SER A 3 21.073 -13.408 7.088 1.00 0.00 O ATOM 0 H SER A 3 22.633 -11.588 6.143 1.00 0.00 H new ATOM 0 HA SER A 3 23.804 -14.019 5.234 1.00 0.00 H new ATOM 0 HB2 SER A 3 22.312 -15.039 6.889 1.00 0.00 H new ATOM 0 HB3 SER A 3 23.064 -13.609 7.569 1.00 0.00 H new ATOM 0 HG SER A 3 20.625 -13.189 6.244 1.00 0.00 H new ATOM 30 N GLY A 4 22.284 -14.970 3.541 1.00 0.00 N ATOM 31 CA GLY A 4 21.423 -15.497 2.498 1.00 0.00 C ATOM 32 C GLY A 4 20.005 -15.731 2.979 1.00 0.00 C ATOM 33 O GLY A 4 19.716 -16.749 3.608 1.00 0.00 O ATOM 0 H GLY A 4 23.217 -15.381 3.575 1.00 0.00 H new ATOM 0 HA2 GLY A 4 21.408 -14.802 1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 4 21.837 -16.435 2.129 1.00 0.00 H new ATOM 37 N SER A 5 19.119 -14.785 2.686 1.00 0.00 N ATOM 38 CA SER A 5 17.724 -14.890 3.098 1.00 0.00 C ATOM 39 C SER A 5 16.958 -15.841 2.184 1.00 0.00 C ATOM 40 O SER A 5 16.523 -15.460 1.097 1.00 0.00 O ATOM 41 CB SER A 5 17.062 -13.511 3.088 1.00 0.00 C ATOM 42 OG SER A 5 16.988 -12.990 1.773 1.00 0.00 O ATOM 0 H SER A 5 19.342 -13.937 2.165 1.00 0.00 H new ATOM 0 HA SER A 5 17.699 -15.289 4.112 1.00 0.00 H new ATOM 0 HB2 SER A 5 16.060 -13.582 3.511 1.00 0.00 H new ATOM 0 HB3 SER A 5 17.628 -12.828 3.722 1.00 0.00 H new ATOM 0 HG SER A 5 16.834 -13.722 1.139 1.00 0.00 H new ATOM 48 N SER A 6 16.797 -17.082 2.632 1.00 0.00 N ATOM 49 CA SER A 6 16.086 -18.090 1.854 1.00 0.00 C ATOM 50 C SER A 6 14.577 -17.912 1.983 1.00 0.00 C ATOM 51 O SER A 6 14.030 -17.926 3.085 1.00 0.00 O ATOM 52 CB SER A 6 16.487 -19.494 2.312 1.00 0.00 C ATOM 53 OG SER A 6 16.097 -19.723 3.655 1.00 0.00 O ATOM 0 H SER A 6 17.149 -17.414 3.530 1.00 0.00 H new ATOM 0 HA SER A 6 16.360 -17.965 0.806 1.00 0.00 H new ATOM 0 HB2 SER A 6 16.024 -20.238 1.664 1.00 0.00 H new ATOM 0 HB3 SER A 6 17.566 -19.617 2.217 1.00 0.00 H new ATOM 0 HG SER A 6 15.299 -19.193 3.859 1.00 0.00 H new ATOM 59 N GLY A 7 13.908 -17.744 0.846 1.00 0.00 N ATOM 60 CA GLY A 7 12.468 -17.566 0.852 1.00 0.00 C ATOM 61 C GLY A 7 12.002 -16.572 -0.194 1.00 0.00 C ATOM 62 O GLY A 7 12.783 -16.138 -1.041 1.00 0.00 O ATOM 0 H GLY A 7 14.338 -17.728 -0.079 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.985 -18.527 0.676 1.00 0.00 H new ATOM 0 HA3 GLY A 7 12.151 -17.226 1.838 1.00 0.00 H new ATOM 66 N THR A 8 10.724 -16.211 -0.138 1.00 0.00 N ATOM 67 CA THR A 8 10.154 -15.265 -1.089 1.00 0.00 C ATOM 68 C THR A 8 10.815 -13.897 -0.967 1.00 0.00 C ATOM 69 O THR A 8 11.162 -13.273 -1.969 1.00 0.00 O ATOM 70 CB THR A 8 8.635 -15.109 -0.885 1.00 0.00 C ATOM 71 OG1 THR A 8 8.003 -16.394 -0.904 1.00 0.00 O ATOM 72 CG2 THR A 8 8.032 -14.225 -1.966 1.00 0.00 C ATOM 0 H THR A 8 10.064 -16.560 0.557 1.00 0.00 H new ATOM 0 HA THR A 8 10.340 -15.668 -2.085 1.00 0.00 H new ATOM 0 HB THR A 8 8.467 -14.637 0.083 1.00 0.00 H new ATOM 0 HG1 THR A 8 7.038 -16.286 -0.772 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.959 -14.129 -1.801 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.494 -13.238 -1.929 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.210 -14.673 -2.944 1.00 0.00 H new ATOM 80 N GLY A 9 10.988 -13.436 0.268 1.00 0.00 N ATOM 81 CA GLY A 9 11.609 -12.145 0.497 1.00 0.00 C ATOM 82 C GLY A 9 10.614 -11.097 0.956 1.00 0.00 C ATOM 83 O GLY A 9 9.618 -11.419 1.603 1.00 0.00 O ATOM 0 H GLY A 9 10.709 -13.934 1.114 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.393 -12.250 1.247 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.089 -11.808 -0.422 1.00 0.00 H new ATOM 87 N GLU A 10 10.884 -9.839 0.620 1.00 0.00 N ATOM 88 CA GLU A 10 10.005 -8.741 1.005 1.00 0.00 C ATOM 89 C GLU A 10 8.566 -9.024 0.585 1.00 0.00 C ATOM 90 O GLU A 10 8.314 -9.505 -0.519 1.00 0.00 O ATOM 91 CB GLU A 10 10.484 -7.431 0.375 1.00 0.00 C ATOM 92 CG GLU A 10 10.495 -7.454 -1.144 1.00 0.00 C ATOM 93 CD GLU A 10 11.251 -6.283 -1.740 1.00 0.00 C ATOM 94 OE1 GLU A 10 10.778 -5.136 -1.594 1.00 0.00 O ATOM 95 OE2 GLU A 10 12.316 -6.512 -2.351 1.00 0.00 O ATOM 0 H GLU A 10 11.703 -9.555 0.083 1.00 0.00 H new ATOM 0 HA GLU A 10 10.036 -8.647 2.090 1.00 0.00 H new ATOM 0 HB2 GLU A 10 9.841 -6.619 0.713 1.00 0.00 H new ATOM 0 HB3 GLU A 10 11.490 -7.212 0.734 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.947 -8.385 -1.486 1.00 0.00 H new ATOM 0 HG3 GLU A 10 9.469 -7.444 -1.511 1.00 0.00 H new ATOM 102 N ASN A 11 7.626 -8.721 1.474 1.00 0.00 N ATOM 103 CA ASN A 11 6.211 -8.943 1.196 1.00 0.00 C ATOM 104 C ASN A 11 5.649 -7.833 0.312 1.00 0.00 C ATOM 105 O ASN A 11 6.022 -6.666 0.427 1.00 0.00 O ATOM 106 CB ASN A 11 5.420 -9.019 2.504 1.00 0.00 C ATOM 107 CG ASN A 11 5.728 -10.276 3.294 1.00 0.00 C ATOM 108 OD1 ASN A 11 6.279 -11.238 2.760 1.00 0.00 O ATOM 109 ND2 ASN A 11 5.373 -10.272 4.573 1.00 0.00 N ATOM 0 H ASN A 11 7.818 -8.321 2.393 1.00 0.00 H new ATOM 0 HA ASN A 11 6.114 -9.890 0.664 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.647 -8.145 3.114 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.353 -8.985 2.283 1.00 0.00 H new ATOM 0 HD21 ASN A 11 5.555 -11.089 5.155 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.918 -9.452 4.973 1.00 0.00 H new ATOM 116 N PRO A 12 4.730 -8.205 -0.591 1.00 0.00 N ATOM 117 CA PRO A 12 4.096 -7.256 -1.511 1.00 0.00 C ATOM 118 C PRO A 12 3.149 -6.299 -0.795 1.00 0.00 C ATOM 119 O PRO A 12 2.580 -5.397 -1.411 1.00 0.00 O ATOM 120 CB PRO A 12 3.318 -8.159 -2.471 1.00 0.00 C ATOM 121 CG PRO A 12 3.054 -9.402 -1.693 1.00 0.00 C ATOM 122 CD PRO A 12 4.238 -9.579 -0.782 1.00 0.00 C ATOM 0 HA PRO A 12 4.828 -6.616 -2.004 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.389 -7.688 -2.792 1.00 0.00 H new ATOM 0 HB3 PRO A 12 3.895 -8.371 -3.371 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.130 -9.315 -1.121 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.939 -10.260 -2.355 1.00 0.00 H new ATOM 0 HD2 PRO A 12 3.952 -10.038 0.164 1.00 0.00 H new ATOM 0 HD3 PRO A 12 4.998 -10.219 -1.230 1.00 0.00 H new ATOM 130 N TYR A 13 2.984 -6.501 0.507 1.00 0.00 N ATOM 131 CA TYR A 13 2.104 -5.657 1.306 1.00 0.00 C ATOM 132 C TYR A 13 2.904 -4.831 2.309 1.00 0.00 C ATOM 133 O TYR A 13 2.939 -5.145 3.498 1.00 0.00 O ATOM 134 CB TYR A 13 1.071 -6.513 2.042 1.00 0.00 C ATOM 135 CG TYR A 13 0.514 -7.642 1.205 1.00 0.00 C ATOM 136 CD1 TYR A 13 -0.012 -7.403 -0.059 1.00 0.00 C ATOM 137 CD2 TYR A 13 0.514 -8.948 1.677 1.00 0.00 C ATOM 138 CE1 TYR A 13 -0.523 -8.431 -0.826 1.00 0.00 C ATOM 139 CE2 TYR A 13 0.007 -9.984 0.916 1.00 0.00 C ATOM 140 CZ TYR A 13 -0.511 -9.720 -0.335 1.00 0.00 C ATOM 141 OH TYR A 13 -1.018 -10.747 -1.097 1.00 0.00 O ATOM 0 H TYR A 13 3.448 -7.242 1.032 1.00 0.00 H new ATOM 0 HA TYR A 13 1.587 -4.975 0.632 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.529 -6.929 2.939 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.250 -5.875 2.369 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -0.021 -6.396 -0.448 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.918 -9.158 2.657 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.930 -8.227 -1.805 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.016 -10.994 1.298 1.00 0.00 H new ATOM 0 HH TYR A 13 -0.933 -11.591 -0.606 1.00 0.00 H new ATOM 151 N GLU A 14 3.544 -3.774 1.819 1.00 0.00 N ATOM 152 CA GLU A 14 4.343 -2.903 2.672 1.00 0.00 C ATOM 153 C GLU A 14 3.788 -1.482 2.671 1.00 0.00 C ATOM 154 O GLU A 14 3.582 -0.884 1.615 1.00 0.00 O ATOM 155 CB GLU A 14 5.801 -2.893 2.205 1.00 0.00 C ATOM 156 CG GLU A 14 6.650 -1.831 2.884 1.00 0.00 C ATOM 157 CD GLU A 14 7.106 -2.247 4.269 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.297 -2.147 5.215 1.00 0.00 O ATOM 159 OE2 GLU A 14 8.272 -2.673 4.406 1.00 0.00 O ATOM 0 H GLU A 14 3.525 -3.501 0.837 1.00 0.00 H new ATOM 0 HA GLU A 14 4.297 -3.292 3.689 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.241 -3.873 2.393 1.00 0.00 H new ATOM 0 HB3 GLU A 14 5.827 -2.733 1.127 1.00 0.00 H new ATOM 0 HG2 GLU A 14 7.523 -1.619 2.266 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.079 -0.906 2.956 1.00 0.00 H new ATOM 166 N CYS A 15 3.547 -0.947 3.863 1.00 0.00 N ATOM 167 CA CYS A 15 3.014 0.403 4.003 1.00 0.00 C ATOM 168 C CYS A 15 4.090 1.445 3.711 1.00 0.00 C ATOM 169 O CYS A 15 4.980 1.681 4.528 1.00 0.00 O ATOM 170 CB CYS A 15 2.457 0.611 5.412 1.00 0.00 C ATOM 171 SG CYS A 15 1.790 2.280 5.710 1.00 0.00 S ATOM 0 H CYS A 15 3.713 -1.428 4.747 1.00 0.00 H new ATOM 0 HA CYS A 15 2.208 0.525 3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.669 -0.121 5.591 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.247 0.413 6.136 1.00 0.00 H new ATOM 176 N CYS A 16 4.001 2.067 2.540 1.00 0.00 N ATOM 177 CA CYS A 16 4.965 3.084 2.138 1.00 0.00 C ATOM 178 C CYS A 16 4.575 4.452 2.691 1.00 0.00 C ATOM 179 O CYS A 16 4.731 5.471 2.019 1.00 0.00 O ATOM 180 CB CYS A 16 5.065 3.148 0.613 1.00 0.00 C ATOM 181 SG CYS A 16 6.188 1.910 -0.111 1.00 0.00 S ATOM 0 H CYS A 16 3.270 1.884 1.852 1.00 0.00 H new ATOM 0 HA CYS A 16 5.937 2.809 2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.070 3.013 0.188 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.403 4.143 0.323 1.00 0.00 H new ATOM 0 HG CYS A 16 6.204 2.042 -1.404 1.00 0.00 H new ATOM 186 N GLU A 17 4.068 4.465 3.920 1.00 0.00 N ATOM 187 CA GLU A 17 3.656 5.707 4.562 1.00 0.00 C ATOM 188 C GLU A 17 4.313 5.856 5.932 1.00 0.00 C ATOM 189 O GLU A 17 4.833 6.919 6.271 1.00 0.00 O ATOM 190 CB GLU A 17 2.133 5.752 4.707 1.00 0.00 C ATOM 191 CG GLU A 17 1.396 5.778 3.379 1.00 0.00 C ATOM 192 CD GLU A 17 1.225 7.183 2.835 1.00 0.00 C ATOM 193 OE1 GLU A 17 1.018 8.112 3.644 1.00 0.00 O ATOM 194 OE2 GLU A 17 1.299 7.355 1.600 1.00 0.00 O ATOM 0 H GLU A 17 3.933 3.630 4.490 1.00 0.00 H new ATOM 0 HA GLU A 17 3.978 6.536 3.932 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.805 4.883 5.278 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.857 6.635 5.283 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.941 5.175 2.653 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.415 5.318 3.503 1.00 0.00 H new ATOM 201 N CYS A 18 4.284 4.782 6.714 1.00 0.00 N ATOM 202 CA CYS A 18 4.875 4.791 8.047 1.00 0.00 C ATOM 203 C CYS A 18 6.014 3.780 8.144 1.00 0.00 C ATOM 204 O CYS A 18 7.057 4.058 8.733 1.00 0.00 O ATOM 205 CB CYS A 18 3.811 4.481 9.101 1.00 0.00 C ATOM 206 SG CYS A 18 3.114 2.802 8.982 1.00 0.00 S ATOM 0 H CYS A 18 3.858 3.895 6.448 1.00 0.00 H new ATOM 0 HA CYS A 18 5.280 5.786 8.231 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.247 4.613 10.091 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.002 5.206 9.010 1.00 0.00 H new ATOM 211 N GLY A 19 5.804 2.603 7.561 1.00 0.00 N ATOM 212 CA GLY A 19 6.821 1.568 7.592 1.00 0.00 C ATOM 213 C GLY A 19 6.360 0.326 8.329 1.00 0.00 C ATOM 214 O GLY A 19 6.834 0.034 9.427 1.00 0.00 O ATOM 0 H GLY A 19 4.948 2.348 7.068 1.00 0.00 H new ATOM 0 HA2 GLY A 19 7.095 1.301 6.571 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.719 1.959 8.071 1.00 0.00 H new ATOM 218 N LYS A 20 5.432 -0.408 7.725 1.00 0.00 N ATOM 219 CA LYS A 20 4.906 -1.626 8.329 1.00 0.00 C ATOM 220 C LYS A 20 4.504 -2.636 7.258 1.00 0.00 C ATOM 221 O LYS A 20 3.795 -2.300 6.310 1.00 0.00 O ATOM 222 CB LYS A 20 3.702 -1.301 9.216 1.00 0.00 C ATOM 223 CG LYS A 20 4.081 -0.872 10.623 1.00 0.00 C ATOM 224 CD LYS A 20 2.851 -0.629 11.482 1.00 0.00 C ATOM 225 CE LYS A 20 2.358 0.805 11.355 1.00 0.00 C ATOM 226 NZ LYS A 20 1.461 1.184 12.482 1.00 0.00 N ATOM 0 H LYS A 20 5.028 -0.180 6.816 1.00 0.00 H new ATOM 0 HA LYS A 20 5.693 -2.067 8.941 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.120 -0.507 8.748 1.00 0.00 H new ATOM 0 HB3 LYS A 20 3.057 -2.178 9.274 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.702 -1.640 11.084 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.680 0.037 10.578 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.058 -1.315 11.186 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.086 -0.843 12.525 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.212 1.482 11.327 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.826 0.924 10.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.146 2.168 12.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.633 0.554 12.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.976 1.095 13.381 1.00 0.00 H new ATOM 240 N VAL A 21 4.961 -3.874 7.417 1.00 0.00 N ATOM 241 CA VAL A 21 4.647 -4.933 6.466 1.00 0.00 C ATOM 242 C VAL A 21 3.499 -5.801 6.969 1.00 0.00 C ATOM 243 O VAL A 21 3.223 -5.850 8.167 1.00 0.00 O ATOM 244 CB VAL A 21 5.872 -5.826 6.196 1.00 0.00 C ATOM 245 CG1 VAL A 21 5.552 -6.863 5.130 1.00 0.00 C ATOM 246 CG2 VAL A 21 7.068 -4.980 5.787 1.00 0.00 C ATOM 0 H VAL A 21 5.550 -4.168 8.196 1.00 0.00 H new ATOM 0 HA VAL A 21 4.350 -4.446 5.537 1.00 0.00 H new ATOM 0 HB VAL A 21 6.126 -6.352 7.116 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.429 -7.485 4.952 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.726 -7.489 5.468 1.00 0.00 H new ATOM 0 HG13 VAL A 21 5.271 -6.359 4.205 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.925 -5.627 5.600 1.00 0.00 H new ATOM 0 HG22 VAL A 21 6.828 -4.425 4.880 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.310 -4.280 6.587 1.00 0.00 H new ATOM 256 N PHE A 22 2.834 -6.486 6.044 1.00 0.00 N ATOM 257 CA PHE A 22 1.714 -7.353 6.394 1.00 0.00 C ATOM 258 C PHE A 22 1.841 -8.709 5.705 1.00 0.00 C ATOM 259 O PHE A 22 2.709 -8.906 4.855 1.00 0.00 O ATOM 260 CB PHE A 22 0.390 -6.693 6.005 1.00 0.00 C ATOM 261 CG PHE A 22 0.081 -5.456 6.798 1.00 0.00 C ATOM 262 CD1 PHE A 22 0.716 -4.258 6.514 1.00 0.00 C ATOM 263 CD2 PHE A 22 -0.845 -5.491 7.829 1.00 0.00 C ATOM 264 CE1 PHE A 22 0.434 -3.118 7.243 1.00 0.00 C ATOM 265 CE2 PHE A 22 -1.131 -4.354 8.561 1.00 0.00 C ATOM 266 CZ PHE A 22 -0.492 -3.166 8.267 1.00 0.00 C ATOM 0 H PHE A 22 3.051 -6.458 5.048 1.00 0.00 H new ATOM 0 HA PHE A 22 1.731 -7.510 7.473 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.418 -6.438 4.946 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.418 -7.412 6.139 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.440 -4.214 5.714 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.349 -6.417 8.063 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.937 -2.191 7.012 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.854 -4.395 9.362 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.716 -2.276 8.836 1.00 0.00 H new ATOM 276 N SER A 23 0.970 -9.640 6.079 1.00 0.00 N ATOM 277 CA SER A 23 0.986 -10.979 5.502 1.00 0.00 C ATOM 278 C SER A 23 -0.002 -11.083 4.344 1.00 0.00 C ATOM 279 O SER A 23 0.261 -11.758 3.349 1.00 0.00 O ATOM 280 CB SER A 23 0.651 -12.022 6.570 1.00 0.00 C ATOM 281 OG SER A 23 -0.314 -11.526 7.481 1.00 0.00 O ATOM 0 H SER A 23 0.244 -9.492 6.780 1.00 0.00 H new ATOM 0 HA SER A 23 1.988 -11.171 5.120 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.275 -12.927 6.094 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.557 -12.299 7.109 1.00 0.00 H new ATOM 0 HG SER A 23 -1.179 -11.444 7.028 1.00 0.00 H new ATOM 287 N ARG A 24 -1.140 -10.410 4.483 1.00 0.00 N ATOM 288 CA ARG A 24 -2.169 -10.428 3.451 1.00 0.00 C ATOM 289 C ARG A 24 -2.595 -9.010 3.084 1.00 0.00 C ATOM 290 O ARG A 24 -2.747 -8.151 3.953 1.00 0.00 O ATOM 291 CB ARG A 24 -3.382 -11.231 3.923 1.00 0.00 C ATOM 292 CG ARG A 24 -3.043 -12.645 4.365 1.00 0.00 C ATOM 293 CD ARG A 24 -4.297 -13.467 4.614 1.00 0.00 C ATOM 294 NE ARG A 24 -4.005 -14.894 4.715 1.00 0.00 N ATOM 295 CZ ARG A 24 -3.355 -15.441 5.737 1.00 0.00 C ATOM 296 NH1 ARG A 24 -2.932 -14.683 6.739 1.00 0.00 N ATOM 297 NH2 ARG A 24 -3.127 -16.748 5.757 1.00 0.00 N ATOM 0 H ARG A 24 -1.372 -9.846 5.300 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.750 -10.904 2.564 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -3.855 -10.704 4.752 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -4.113 -11.277 3.116 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -2.435 -13.130 3.602 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.444 -12.609 5.275 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -4.775 -13.129 5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -5.007 -13.299 3.805 1.00 0.00 H new ATOM 0 HE ARG A 24 -4.317 -15.505 3.960 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -3.105 -13.678 6.727 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.433 -15.105 7.522 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -3.451 -17.334 4.987 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.628 -17.167 6.542 1.00 0.00 H new ATOM 311 N LYS A 25 -2.786 -8.770 1.791 1.00 0.00 N ATOM 312 CA LYS A 25 -3.195 -7.457 1.307 1.00 0.00 C ATOM 313 C LYS A 25 -4.328 -6.893 2.158 1.00 0.00 C ATOM 314 O LYS A 25 -4.261 -5.755 2.623 1.00 0.00 O ATOM 315 CB LYS A 25 -3.636 -7.544 -0.155 1.00 0.00 C ATOM 316 CG LYS A 25 -4.297 -6.276 -0.668 1.00 0.00 C ATOM 317 CD LYS A 25 -3.320 -5.112 -0.700 1.00 0.00 C ATOM 318 CE LYS A 25 -2.588 -5.036 -2.031 1.00 0.00 C ATOM 319 NZ LYS A 25 -3.515 -4.742 -3.159 1.00 0.00 N ATOM 0 H LYS A 25 -2.664 -9.469 1.058 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.339 -6.787 1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -2.768 -7.767 -0.775 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -4.330 -8.377 -0.267 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.691 -6.449 -1.669 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.145 -6.023 -0.031 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -3.857 -4.180 -0.525 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.597 -5.220 0.109 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.822 -4.263 -1.980 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -2.076 -5.980 -2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.991 -4.275 -3.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.926 -5.630 -3.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -4.276 -4.115 -2.828 1.00 0.00 H new ATOM 333 N ASP A 26 -5.367 -7.696 2.360 1.00 0.00 N ATOM 334 CA ASP A 26 -6.514 -7.278 3.157 1.00 0.00 C ATOM 335 C ASP A 26 -6.061 -6.558 4.424 1.00 0.00 C ATOM 336 O ASP A 26 -6.562 -5.482 4.750 1.00 0.00 O ATOM 337 CB ASP A 26 -7.376 -8.487 3.523 1.00 0.00 C ATOM 338 CG ASP A 26 -6.760 -9.325 4.626 1.00 0.00 C ATOM 339 OD1 ASP A 26 -6.999 -9.013 5.811 1.00 0.00 O ATOM 340 OD2 ASP A 26 -6.039 -10.292 4.304 1.00 0.00 O ATOM 0 H ASP A 26 -5.438 -8.641 1.982 1.00 0.00 H new ATOM 0 HA ASP A 26 -7.108 -6.586 2.560 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.362 -8.145 3.838 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.522 -9.107 2.638 1.00 0.00 H new ATOM 345 N GLN A 27 -5.113 -7.161 5.134 1.00 0.00 N ATOM 346 CA GLN A 27 -4.595 -6.578 6.366 1.00 0.00 C ATOM 347 C GLN A 27 -3.903 -5.247 6.090 1.00 0.00 C ATOM 348 O GLN A 27 -3.863 -4.366 6.949 1.00 0.00 O ATOM 349 CB GLN A 27 -3.619 -7.543 7.041 1.00 0.00 C ATOM 350 CG GLN A 27 -4.172 -8.950 7.208 1.00 0.00 C ATOM 351 CD GLN A 27 -3.094 -9.967 7.525 1.00 0.00 C ATOM 352 OE1 GLN A 27 -2.863 -10.903 6.758 1.00 0.00 O ATOM 353 NE2 GLN A 27 -2.425 -9.789 8.658 1.00 0.00 N ATOM 0 H GLN A 27 -4.688 -8.052 4.878 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.437 -6.397 7.034 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.702 -7.589 6.454 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.350 -7.149 8.021 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.914 -8.952 8.006 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.687 -9.245 6.294 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -2.649 -9.000 9.264 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.687 -10.441 8.922 1.00 0.00 H new ATOM 362 N LEU A 28 -3.359 -5.108 4.886 1.00 0.00 N ATOM 363 CA LEU A 28 -2.667 -3.884 4.496 1.00 0.00 C ATOM 364 C LEU A 28 -3.663 -2.774 4.179 1.00 0.00 C ATOM 365 O LEU A 28 -3.467 -1.621 4.564 1.00 0.00 O ATOM 366 CB LEU A 28 -1.773 -4.145 3.282 1.00 0.00 C ATOM 367 CG LEU A 28 -0.863 -2.992 2.859 1.00 0.00 C ATOM 368 CD1 LEU A 28 0.478 -3.081 3.571 1.00 0.00 C ATOM 369 CD2 LEU A 28 -0.669 -2.992 1.350 1.00 0.00 C ATOM 0 H LEU A 28 -3.384 -5.827 4.163 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.047 -3.563 5.333 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.150 -5.014 3.495 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.409 -4.408 2.437 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.340 -2.054 3.144 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.112 -2.252 3.257 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.322 -3.031 4.649 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.962 -4.024 3.318 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.019 -2.164 1.067 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.214 -3.933 1.042 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.635 -2.878 0.859 1.00 0.00 H new ATOM 381 N VAL A 29 -4.734 -3.129 3.476 1.00 0.00 N ATOM 382 CA VAL A 29 -5.763 -2.163 3.109 1.00 0.00 C ATOM 383 C VAL A 29 -6.361 -1.502 4.346 1.00 0.00 C ATOM 384 O VAL A 29 -6.385 -0.276 4.457 1.00 0.00 O ATOM 385 CB VAL A 29 -6.893 -2.827 2.299 1.00 0.00 C ATOM 386 CG1 VAL A 29 -7.972 -1.811 1.956 1.00 0.00 C ATOM 387 CG2 VAL A 29 -6.335 -3.471 1.039 1.00 0.00 C ATOM 0 H VAL A 29 -4.912 -4.079 3.149 1.00 0.00 H new ATOM 0 HA VAL A 29 -5.281 -1.405 2.492 1.00 0.00 H new ATOM 0 HB VAL A 29 -7.345 -3.608 2.910 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -8.762 -2.298 1.384 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -8.390 -1.400 2.875 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.538 -1.006 1.363 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.146 -3.936 0.478 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -5.857 -2.710 0.422 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -5.602 -4.230 1.312 1.00 0.00 H new ATOM 397 N SER A 30 -6.843 -2.322 5.274 1.00 0.00 N ATOM 398 CA SER A 30 -7.445 -1.817 6.503 1.00 0.00 C ATOM 399 C SER A 30 -6.498 -0.856 7.216 1.00 0.00 C ATOM 400 O SER A 30 -6.932 0.110 7.844 1.00 0.00 O ATOM 401 CB SER A 30 -7.809 -2.976 7.432 1.00 0.00 C ATOM 402 OG SER A 30 -8.777 -3.823 6.836 1.00 0.00 O ATOM 0 H SER A 30 -6.829 -3.339 5.199 1.00 0.00 H new ATOM 0 HA SER A 30 -8.353 -1.275 6.238 1.00 0.00 H new ATOM 0 HB2 SER A 30 -6.914 -3.551 7.669 1.00 0.00 H new ATOM 0 HB3 SER A 30 -8.194 -2.584 8.373 1.00 0.00 H new ATOM 0 HG SER A 30 -8.991 -4.557 7.449 1.00 0.00 H new ATOM 408 N HIS A 31 -5.201 -1.130 7.115 1.00 0.00 N ATOM 409 CA HIS A 31 -4.191 -0.291 7.750 1.00 0.00 C ATOM 410 C HIS A 31 -4.000 1.009 6.975 1.00 0.00 C ATOM 411 O HIS A 31 -4.279 2.094 7.486 1.00 0.00 O ATOM 412 CB HIS A 31 -2.862 -1.041 7.847 1.00 0.00 C ATOM 413 CG HIS A 31 -1.706 -0.165 8.221 1.00 0.00 C ATOM 414 ND1 HIS A 31 -1.620 0.493 9.430 1.00 0.00 N ATOM 415 CD2 HIS A 31 -0.583 0.158 7.538 1.00 0.00 C ATOM 416 CE1 HIS A 31 -0.496 1.184 9.474 1.00 0.00 C ATOM 417 NE2 HIS A 31 0.152 0.998 8.338 1.00 0.00 N ATOM 0 H HIS A 31 -4.825 -1.926 6.600 1.00 0.00 H new ATOM 0 HA HIS A 31 -4.536 -0.047 8.755 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.957 -1.838 8.585 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.652 -1.517 6.889 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.316 0.452 10.174 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -0.315 -0.182 6.548 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.163 1.797 10.298 1.00 0.00 H new ATOM 425 N GLN A 32 -3.521 0.892 5.740 1.00 0.00 N ATOM 426 CA GLN A 32 -3.291 2.058 4.896 1.00 0.00 C ATOM 427 C GLN A 32 -4.380 3.105 5.106 1.00 0.00 C ATOM 428 O GLN A 32 -4.097 4.298 5.217 1.00 0.00 O ATOM 429 CB GLN A 32 -3.240 1.647 3.424 1.00 0.00 C ATOM 430 CG GLN A 32 -1.906 1.051 3.005 1.00 0.00 C ATOM 431 CD GLN A 32 -1.720 1.035 1.501 1.00 0.00 C ATOM 432 OE1 GLN A 32 -1.038 0.012 0.999 1.00 0.00 O flip ATOM 433 NE2 GLN A 32 -2.185 1.933 0.797 1.00 0.00 N flip ATOM 0 H GLN A 32 -3.285 0.001 5.302 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.333 2.495 5.177 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.030 0.921 3.230 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.450 2.519 2.804 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.098 1.623 3.461 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.831 0.033 3.387 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.703 2.700 1.225 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.052 1.909 -0.214 1.00 0.00 H new ATOM 442 N LYS A 33 -5.628 2.651 5.160 1.00 0.00 N ATOM 443 CA LYS A 33 -6.761 3.548 5.357 1.00 0.00 C ATOM 444 C LYS A 33 -6.416 4.650 6.354 1.00 0.00 C ATOM 445 O LYS A 33 -6.674 5.828 6.107 1.00 0.00 O ATOM 446 CB LYS A 33 -7.979 2.763 5.851 1.00 0.00 C ATOM 447 CG LYS A 33 -8.788 2.129 4.732 1.00 0.00 C ATOM 448 CD LYS A 33 -10.224 1.876 5.157 1.00 0.00 C ATOM 449 CE LYS A 33 -10.379 0.513 5.814 1.00 0.00 C ATOM 450 NZ LYS A 33 -10.365 -0.590 4.814 1.00 0.00 N ATOM 0 H LYS A 33 -5.880 1.667 5.070 1.00 0.00 H new ATOM 0 HA LYS A 33 -6.997 4.010 4.398 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.645 1.982 6.534 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.624 3.431 6.421 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -8.776 2.781 3.858 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -8.324 1.188 4.435 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -10.541 2.654 5.851 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -10.878 1.938 4.287 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -9.573 0.362 6.532 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -11.314 0.484 6.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -10.800 -1.439 5.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -10.902 -0.302 3.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -9.383 -0.801 4.543 1.00 0.00 H new ATOM 464 N THR A 34 -5.829 4.259 7.481 1.00 0.00 N ATOM 465 CA THR A 34 -5.448 5.214 8.515 1.00 0.00 C ATOM 466 C THR A 34 -4.702 6.402 7.918 1.00 0.00 C ATOM 467 O THR A 34 -4.971 7.553 8.263 1.00 0.00 O ATOM 468 CB THR A 34 -4.563 4.555 9.590 1.00 0.00 C ATOM 469 OG1 THR A 34 -3.305 4.175 9.023 1.00 0.00 O ATOM 470 CG2 THR A 34 -5.249 3.332 10.180 1.00 0.00 C ATOM 0 H THR A 34 -5.607 3.288 7.701 1.00 0.00 H new ATOM 0 HA THR A 34 -6.371 5.563 8.978 1.00 0.00 H new ATOM 0 HB THR A 34 -4.398 5.280 10.387 1.00 0.00 H new ATOM 0 HG1 THR A 34 -3.437 3.425 8.406 1.00 0.00 H new ATOM 0 HG21 THR A 34 -4.605 2.883 10.937 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.193 3.629 10.637 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.441 2.606 9.390 1.00 0.00 H new ATOM 478 N HIS A 35 -3.765 6.116 7.020 1.00 0.00 N ATOM 479 CA HIS A 35 -2.981 7.162 6.373 1.00 0.00 C ATOM 480 C HIS A 35 -3.743 7.764 5.197 1.00 0.00 C ATOM 481 O HIS A 35 -3.596 7.322 4.058 1.00 0.00 O ATOM 482 CB HIS A 35 -1.641 6.603 5.895 1.00 0.00 C ATOM 483 CG HIS A 35 -0.923 5.797 6.934 1.00 0.00 C ATOM 484 ND1 HIS A 35 -0.338 6.357 8.049 1.00 0.00 N ATOM 485 CD2 HIS A 35 -0.700 4.465 7.022 1.00 0.00 C ATOM 486 CE1 HIS A 35 0.216 5.404 8.778 1.00 0.00 C ATOM 487 NE2 HIS A 35 0.010 4.246 8.177 1.00 0.00 N ATOM 0 H HIS A 35 -3.530 5.169 6.724 1.00 0.00 H new ATOM 0 HA HIS A 35 -2.797 7.949 7.105 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -1.809 5.980 5.016 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.003 7.429 5.583 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -0.333 7.351 8.276 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.021 3.714 6.315 1.00 0.00 H new ATOM 0 HE1 HIS A 35 0.747 5.548 9.707 1.00 0.00 H new ATOM 495 N SER A 36 -4.559 8.775 5.481 1.00 0.00 N ATOM 496 CA SER A 36 -5.348 9.435 4.447 1.00 0.00 C ATOM 497 C SER A 36 -5.333 10.949 4.635 1.00 0.00 C ATOM 498 O SER A 36 -5.172 11.446 5.749 1.00 0.00 O ATOM 499 CB SER A 36 -6.789 8.921 4.471 1.00 0.00 C ATOM 500 OG SER A 36 -7.418 9.112 3.216 1.00 0.00 O ATOM 0 H SER A 36 -4.691 9.155 6.419 1.00 0.00 H new ATOM 0 HA SER A 36 -4.902 9.202 3.480 1.00 0.00 H new ATOM 0 HB2 SER A 36 -6.797 7.862 4.728 1.00 0.00 H new ATOM 0 HB3 SER A 36 -7.351 9.441 5.246 1.00 0.00 H new ATOM 0 HG SER A 36 -8.337 8.774 3.256 1.00 0.00 H new ATOM 506 N GLY A 37 -5.501 11.677 3.536 1.00 0.00 N ATOM 507 CA GLY A 37 -5.504 13.127 3.599 1.00 0.00 C ATOM 508 C GLY A 37 -4.160 13.691 4.017 1.00 0.00 C ATOM 509 O GLY A 37 -3.809 13.664 5.196 1.00 0.00 O ATOM 0 H GLY A 37 -5.635 11.289 2.602 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.776 13.530 2.623 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.268 13.456 4.304 1.00 0.00 H new ATOM 513 N GLN A 38 -3.407 14.201 3.048 1.00 0.00 N ATOM 514 CA GLN A 38 -2.094 14.772 3.322 1.00 0.00 C ATOM 515 C GLN A 38 -2.126 15.634 4.580 1.00 0.00 C ATOM 516 O GLN A 38 -2.708 16.718 4.586 1.00 0.00 O ATOM 517 CB GLN A 38 -1.618 15.605 2.130 1.00 0.00 C ATOM 518 CG GLN A 38 -0.311 16.340 2.385 1.00 0.00 C ATOM 519 CD GLN A 38 0.895 15.423 2.324 1.00 0.00 C ATOM 520 OE1 GLN A 38 1.423 15.143 1.247 1.00 0.00 O ATOM 521 NE2 GLN A 38 1.338 14.950 3.483 1.00 0.00 N ATOM 0 H GLN A 38 -3.684 14.230 2.067 1.00 0.00 H new ATOM 0 HA GLN A 38 -1.396 13.951 3.485 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.495 14.951 1.266 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -2.389 16.331 1.873 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -0.196 17.135 1.648 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.351 16.816 3.365 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.870 15.208 4.352 1.00 0.00 H new ATOM 0 HE22 GLN A 38 2.146 14.328 3.505 1.00 0.00 H new ATOM 530 N SER A 39 -1.498 15.143 5.643 1.00 0.00 N ATOM 531 CA SER A 39 -1.458 15.867 6.909 1.00 0.00 C ATOM 532 C SER A 39 -0.958 17.294 6.703 1.00 0.00 C ATOM 533 O SER A 39 0.243 17.531 6.581 1.00 0.00 O ATOM 534 CB SER A 39 -0.559 15.138 7.909 1.00 0.00 C ATOM 535 OG SER A 39 0.726 14.901 7.361 1.00 0.00 O ATOM 0 H SER A 39 -1.010 14.247 5.654 1.00 0.00 H new ATOM 0 HA SER A 39 -2.472 15.910 7.307 1.00 0.00 H new ATOM 0 HB2 SER A 39 -0.466 15.731 8.819 1.00 0.00 H new ATOM 0 HB3 SER A 39 -1.018 14.190 8.192 1.00 0.00 H new ATOM 0 HG SER A 39 1.008 15.681 6.839 1.00 0.00 H new ATOM 541 N GLY A 40 -1.890 18.241 6.666 1.00 0.00 N ATOM 542 CA GLY A 40 -1.526 19.633 6.475 1.00 0.00 C ATOM 543 C GLY A 40 -1.051 20.289 7.756 1.00 0.00 C ATOM 544 O GLY A 40 -0.679 19.620 8.720 1.00 0.00 O ATOM 0 H GLY A 40 -2.891 18.069 6.765 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.740 19.700 5.723 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -2.385 20.180 6.087 1.00 0.00 H new ATOM 548 N PRO A 41 -1.058 21.630 7.777 1.00 0.00 N ATOM 549 CA PRO A 41 -0.626 22.406 8.943 1.00 0.00 C ATOM 550 C PRO A 41 -1.598 22.285 10.112 1.00 0.00 C ATOM 551 O PRO A 41 -2.504 23.104 10.264 1.00 0.00 O ATOM 552 CB PRO A 41 -0.594 23.844 8.420 1.00 0.00 C ATOM 553 CG PRO A 41 -1.563 23.857 7.288 1.00 0.00 C ATOM 554 CD PRO A 41 -1.488 22.492 6.663 1.00 0.00 C ATOM 0 HA PRO A 41 0.331 22.059 9.332 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -0.882 24.554 9.196 1.00 0.00 H new ATOM 0 HB3 PRO A 41 0.406 24.122 8.088 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.572 24.070 7.641 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -1.308 24.632 6.565 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.453 22.180 6.263 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -0.777 22.467 5.837 1.00 0.00 H new ATOM 562 N SER A 42 -1.403 21.260 10.934 1.00 0.00 N ATOM 563 CA SER A 42 -2.265 21.030 12.088 1.00 0.00 C ATOM 564 C SER A 42 -2.142 22.171 13.093 1.00 0.00 C ATOM 565 O SER A 42 -1.056 22.450 13.602 1.00 0.00 O ATOM 566 CB SER A 42 -1.910 19.702 12.760 1.00 0.00 C ATOM 567 OG SER A 42 -2.223 18.606 11.919 1.00 0.00 O ATOM 0 H SER A 42 -0.656 20.575 10.823 1.00 0.00 H new ATOM 0 HA SER A 42 -3.296 20.987 11.738 1.00 0.00 H new ATOM 0 HB2 SER A 42 -0.848 19.686 13.003 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.453 19.610 13.700 1.00 0.00 H new ATOM 0 HG SER A 42 -1.985 17.769 12.370 1.00 0.00 H new ATOM 573 N SER A 43 -3.263 22.827 13.375 1.00 0.00 N ATOM 574 CA SER A 43 -3.281 23.940 14.316 1.00 0.00 C ATOM 575 C SER A 43 -2.443 23.622 15.550 1.00 0.00 C ATOM 576 O SER A 43 -1.544 24.379 15.916 1.00 0.00 O ATOM 577 CB SER A 43 -4.719 24.261 14.731 1.00 0.00 C ATOM 578 OG SER A 43 -4.746 25.197 15.794 1.00 0.00 O ATOM 0 H SER A 43 -4.171 22.607 12.965 1.00 0.00 H new ATOM 0 HA SER A 43 -2.850 24.810 13.820 1.00 0.00 H new ATOM 0 HB2 SER A 43 -5.267 24.660 13.877 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.226 23.345 15.036 1.00 0.00 H new ATOM 0 HG SER A 43 -5.676 25.386 16.039 1.00 0.00 H new ATOM 584 N GLY A 44 -2.745 22.495 16.189 1.00 0.00 N ATOM 585 CA GLY A 44 -2.011 22.096 17.375 1.00 0.00 C ATOM 586 C GLY A 44 -0.835 21.195 17.053 1.00 0.00 C ATOM 587 O GLY A 44 -0.977 20.300 16.221 1.00 0.00 O ATOM 0 H GLY A 44 -3.485 21.852 15.906 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.652 22.985 17.893 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -2.684 21.579 18.059 1.00 0.00 H new TER 591 GLY A 44 HETATM 592 ZN ZN A 201 1.221 2.575 7.829 1.00 0.00 ZN