USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 332 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 24 ASN :FLIP amide:sc= -2.83! C(o=-5.1!,f=-2.7!) USER MOD Set 1.2: A 26 ASN : amide:sc= 0.176 K(o=-2.7,f=-15!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.151 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 84:sc= 0.19 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.00779 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.142 X(o=-0.14,f=-0.012) USER MOD Single : A 11 SER OG : rot 180:sc= 0.161 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.0729 USER MOD Single : A 32 SER OG : rot 180:sc= -0.0492 USER MOD Single : A 40 LYS NZ :NH3+ -138:sc= 1.19 (180deg=-0.71) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.0074 USER MOD Single : A 42 THR OG1 : rot 180:sc= -0.307 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.230 -5.263 -25.169 1.00 0.00 N ATOM 2 CA GLY A 1 9.227 -3.947 -24.486 1.00 0.00 C ATOM 3 C GLY A 1 9.563 -4.064 -23.014 1.00 0.00 C ATOM 4 O GLY A 1 8.720 -3.808 -22.155 1.00 0.00 O ATOM 0 H1 GLY A 1 8.995 -5.133 -26.174 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.173 -5.695 -25.087 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.525 -5.886 -24.726 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.947 -3.287 -24.970 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.246 -3.484 -24.597 1.00 0.00 H new ATOM 10 N SER A 2 10.791 -4.466 -22.726 1.00 0.00 N ATOM 11 CA SER A 2 11.250 -4.602 -21.355 1.00 0.00 C ATOM 12 C SER A 2 11.740 -3.259 -20.818 1.00 0.00 C ATOM 13 O SER A 2 11.984 -2.331 -21.593 1.00 0.00 O ATOM 14 CB SER A 2 12.369 -5.644 -21.293 1.00 0.00 C ATOM 15 OG SER A 2 12.847 -5.947 -22.595 1.00 0.00 O ATOM 0 H SER A 2 11.490 -4.705 -23.429 1.00 0.00 H new ATOM 0 HA SER A 2 10.419 -4.932 -20.732 1.00 0.00 H new ATOM 0 HB2 SER A 2 13.187 -5.270 -20.678 1.00 0.00 H new ATOM 0 HB3 SER A 2 12.001 -6.552 -20.815 1.00 0.00 H new ATOM 0 HG SER A 2 13.563 -6.613 -22.534 1.00 0.00 H new ATOM 21 N MET A 3 11.849 -3.169 -19.487 1.00 0.00 N ATOM 22 CA MET A 3 12.366 -1.983 -18.787 1.00 0.00 C ATOM 23 C MET A 3 11.313 -0.885 -18.667 1.00 0.00 C ATOM 24 O MET A 3 11.334 -0.105 -17.718 1.00 0.00 O ATOM 25 CB MET A 3 13.625 -1.431 -19.462 1.00 0.00 C ATOM 26 CG MET A 3 14.917 -2.007 -18.912 1.00 0.00 C ATOM 27 SD MET A 3 15.918 -2.799 -20.186 1.00 0.00 S ATOM 28 CE MET A 3 16.801 -1.382 -20.835 1.00 0.00 C ATOM 0 H MET A 3 11.578 -3.925 -18.858 1.00 0.00 H new ATOM 0 HA MET A 3 12.629 -2.311 -17.782 1.00 0.00 H new ATOM 0 HB2 MET A 3 13.573 -1.636 -20.531 1.00 0.00 H new ATOM 0 HB3 MET A 3 13.643 -0.347 -19.346 1.00 0.00 H new ATOM 0 HG2 MET A 3 15.495 -1.211 -18.443 1.00 0.00 H new ATOM 0 HG3 MET A 3 14.685 -2.733 -18.133 1.00 0.00 H new ATOM 0 HE1 MET A 3 17.467 -1.704 -21.636 1.00 0.00 H new ATOM 0 HE2 MET A 3 16.088 -0.656 -21.225 1.00 0.00 H new ATOM 0 HE3 MET A 3 17.387 -0.923 -20.039 1.00 0.00 H new ATOM 38 N SER A 4 10.404 -0.818 -19.628 1.00 0.00 N ATOM 39 CA SER A 4 9.336 0.168 -19.605 1.00 0.00 C ATOM 40 C SER A 4 8.318 -0.138 -18.504 1.00 0.00 C ATOM 41 O SER A 4 7.523 -1.078 -18.614 1.00 0.00 O ATOM 42 CB SER A 4 8.647 0.203 -20.968 1.00 0.00 C ATOM 43 OG SER A 4 9.301 -0.661 -21.888 1.00 0.00 O ATOM 0 H SER A 4 10.386 -1.439 -20.437 1.00 0.00 H new ATOM 0 HA SER A 4 9.771 1.144 -19.390 1.00 0.00 H new ATOM 0 HB2 SER A 4 7.604 -0.095 -20.861 1.00 0.00 H new ATOM 0 HB3 SER A 4 8.649 1.222 -21.355 1.00 0.00 H new ATOM 0 HG SER A 4 8.969 -1.576 -21.770 1.00 0.00 H new ATOM 49 N THR A 5 8.359 0.654 -17.441 1.00 0.00 N ATOM 50 CA THR A 5 7.431 0.504 -16.335 1.00 0.00 C ATOM 51 C THR A 5 6.153 1.296 -16.592 1.00 0.00 C ATOM 52 O THR A 5 6.156 2.529 -16.548 1.00 0.00 O ATOM 53 CB THR A 5 8.059 0.972 -15.008 1.00 0.00 C ATOM 54 OG1 THR A 5 9.489 1.041 -15.132 1.00 0.00 O ATOM 55 CG2 THR A 5 7.688 0.028 -13.874 1.00 0.00 C ATOM 0 H THR A 5 9.032 1.412 -17.324 1.00 0.00 H new ATOM 0 HA THR A 5 7.192 -0.556 -16.256 1.00 0.00 H new ATOM 0 HB THR A 5 7.670 1.964 -14.779 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.877 1.341 -14.283 1.00 0.00 H new ATOM 0 HG21 THR A 5 8.142 0.377 -12.947 1.00 0.00 H new ATOM 0 HG22 THR A 5 6.604 0.004 -13.761 1.00 0.00 H new ATOM 0 HG23 THR A 5 8.052 -0.974 -14.101 1.00 0.00 H new ATOM 63 N LYS A 6 5.067 0.591 -16.877 1.00 0.00 N ATOM 64 CA LYS A 6 3.782 1.232 -17.123 1.00 0.00 C ATOM 65 C LYS A 6 2.999 1.378 -15.824 1.00 0.00 C ATOM 66 O LYS A 6 2.094 2.205 -15.722 1.00 0.00 O ATOM 67 CB LYS A 6 2.968 0.429 -18.136 1.00 0.00 C ATOM 68 CG LYS A 6 2.935 1.058 -19.521 1.00 0.00 C ATOM 69 CD LYS A 6 4.200 0.747 -20.308 1.00 0.00 C ATOM 70 CE LYS A 6 3.876 0.294 -21.720 1.00 0.00 C ATOM 71 NZ LYS A 6 4.000 -1.176 -21.875 1.00 0.00 N ATOM 0 H LYS A 6 5.050 -0.427 -16.944 1.00 0.00 H new ATOM 0 HA LYS A 6 3.970 2.225 -17.532 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.385 -0.575 -18.211 1.00 0.00 H new ATOM 0 HB3 LYS A 6 1.947 0.324 -17.769 1.00 0.00 H new ATOM 0 HG2 LYS A 6 2.066 0.691 -20.067 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.820 2.138 -19.428 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.834 1.633 -20.345 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.767 -0.030 -19.796 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.862 0.601 -21.975 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.546 0.790 -22.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.770 -1.443 -22.854 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.974 -1.467 -21.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.343 -1.650 -21.224 1.00 0.00 H new ATOM 85 N ASN A 7 3.357 0.570 -14.835 1.00 0.00 N ATOM 86 CA ASN A 7 2.700 0.616 -13.535 1.00 0.00 C ATOM 87 C ASN A 7 3.224 1.791 -12.728 1.00 0.00 C ATOM 88 O ASN A 7 4.437 1.988 -12.623 1.00 0.00 O ATOM 89 CB ASN A 7 2.930 -0.686 -12.760 1.00 0.00 C ATOM 90 CG ASN A 7 1.819 -1.700 -12.971 1.00 0.00 C ATOM 91 OD1 ASN A 7 2.067 -2.834 -13.391 1.00 0.00 O ATOM 92 ND2 ASN A 7 0.587 -1.311 -12.680 1.00 0.00 N ATOM 0 H ASN A 7 4.099 -0.126 -14.908 1.00 0.00 H new ATOM 0 HA ASN A 7 1.629 0.738 -13.699 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.879 -1.124 -13.068 1.00 0.00 H new ATOM 0 HB3 ASN A 7 3.013 -0.461 -11.697 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.194 -1.956 -12.801 1.00 0.00 H new ATOM 0 HD22 ASN A 7 0.419 -0.366 -12.335 1.00 0.00 H new ATOM 99 N PHE A 8 2.311 2.574 -12.169 1.00 0.00 N ATOM 100 CA PHE A 8 2.677 3.714 -11.346 1.00 0.00 C ATOM 101 C PHE A 8 3.272 3.242 -10.030 1.00 0.00 C ATOM 102 O PHE A 8 2.557 2.814 -9.124 1.00 0.00 O ATOM 103 CB PHE A 8 1.460 4.605 -11.086 1.00 0.00 C ATOM 104 CG PHE A 8 1.754 6.073 -11.222 1.00 0.00 C ATOM 105 CD1 PHE A 8 2.557 6.719 -10.296 1.00 0.00 C ATOM 106 CD2 PHE A 8 1.234 6.805 -12.278 1.00 0.00 C ATOM 107 CE1 PHE A 8 2.839 8.064 -10.423 1.00 0.00 C ATOM 108 CE2 PHE A 8 1.515 8.151 -12.410 1.00 0.00 C ATOM 109 CZ PHE A 8 2.316 8.780 -11.480 1.00 0.00 C ATOM 0 H PHE A 8 1.306 2.437 -12.273 1.00 0.00 H new ATOM 0 HA PHE A 8 3.425 4.299 -11.882 1.00 0.00 H new ATOM 0 HB2 PHE A 8 0.666 4.335 -11.782 1.00 0.00 H new ATOM 0 HB3 PHE A 8 1.084 4.409 -10.082 1.00 0.00 H new ATOM 0 HD1 PHE A 8 2.967 6.164 -9.465 1.00 0.00 H new ATOM 0 HD2 PHE A 8 0.602 6.318 -13.006 1.00 0.00 H new ATOM 0 HE1 PHE A 8 3.468 8.555 -9.696 1.00 0.00 H new ATOM 0 HE2 PHE A 8 1.108 8.710 -13.240 1.00 0.00 H new ATOM 0 HZ PHE A 8 2.534 9.833 -11.579 1.00 0.00 H new ATOM 119 N ARG A 9 4.586 3.302 -9.956 1.00 0.00 N ATOM 120 CA ARG A 9 5.323 2.858 -8.783 1.00 0.00 C ATOM 121 C ARG A 9 5.185 3.848 -7.630 1.00 0.00 C ATOM 122 O ARG A 9 6.080 4.657 -7.381 1.00 0.00 O ATOM 123 CB ARG A 9 6.799 2.671 -9.133 1.00 0.00 C ATOM 124 CG ARG A 9 7.198 1.218 -9.314 1.00 0.00 C ATOM 125 CD ARG A 9 8.314 0.832 -8.357 1.00 0.00 C ATOM 126 NE ARG A 9 7.983 -0.358 -7.578 1.00 0.00 N ATOM 127 CZ ARG A 9 8.450 -1.579 -7.845 1.00 0.00 C ATOM 128 NH1 ARG A 9 9.342 -1.757 -8.817 1.00 0.00 N ATOM 129 NH2 ARG A 9 8.056 -2.609 -7.110 1.00 0.00 N ATOM 0 H ARG A 9 5.177 3.660 -10.707 1.00 0.00 H new ATOM 0 HA ARG A 9 4.901 1.906 -8.463 1.00 0.00 H new ATOM 0 HB2 ARG A 9 7.019 3.217 -10.050 1.00 0.00 H new ATOM 0 HB3 ARG A 9 7.410 3.112 -8.345 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.333 0.577 -9.146 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.523 1.052 -10.341 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.229 0.652 -8.922 1.00 0.00 H new ATOM 0 HD3 ARG A 9 8.515 1.663 -7.681 1.00 0.00 H new ATOM 0 HE ARG A 9 7.356 -0.249 -6.781 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.670 -0.959 -9.360 1.00 0.00 H new ATOM 0 HH12 ARG A 9 9.697 -2.692 -9.019 1.00 0.00 H new ATOM 0 HH21 ARG A 9 7.398 -2.467 -6.344 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.411 -3.544 -7.311 1.00 0.00 H new ATOM 143 N VAL A 10 4.056 3.793 -6.941 1.00 0.00 N ATOM 144 CA VAL A 10 3.845 4.607 -5.753 1.00 0.00 C ATOM 145 C VAL A 10 4.599 4.004 -4.574 1.00 0.00 C ATOM 146 O VAL A 10 4.179 2.996 -4.008 1.00 0.00 O ATOM 147 CB VAL A 10 2.346 4.733 -5.394 1.00 0.00 C ATOM 148 CG1 VAL A 10 2.105 5.943 -4.501 1.00 0.00 C ATOM 149 CG2 VAL A 10 1.492 4.821 -6.651 1.00 0.00 C ATOM 0 H VAL A 10 3.269 3.191 -7.185 1.00 0.00 H new ATOM 0 HA VAL A 10 4.222 5.606 -5.970 1.00 0.00 H new ATOM 0 HB VAL A 10 2.055 3.837 -4.846 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.044 6.012 -4.261 1.00 0.00 H new ATOM 0 HG12 VAL A 10 2.679 5.836 -3.581 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.419 6.848 -5.022 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.442 4.909 -6.372 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.788 5.695 -7.231 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.634 3.922 -7.251 1.00 0.00 H new ATOM 159 N SER A 11 5.736 4.598 -4.239 1.00 0.00 N ATOM 160 CA SER A 11 6.549 4.125 -3.131 1.00 0.00 C ATOM 161 C SER A 11 5.840 4.365 -1.809 1.00 0.00 C ATOM 162 O SER A 11 5.249 3.456 -1.217 1.00 0.00 O ATOM 163 CB SER A 11 7.905 4.832 -3.150 1.00 0.00 C ATOM 164 OG SER A 11 7.852 6.000 -3.957 1.00 0.00 O ATOM 0 H SER A 11 6.116 5.412 -4.722 1.00 0.00 H new ATOM 0 HA SER A 11 6.707 3.052 -3.239 1.00 0.00 H new ATOM 0 HB2 SER A 11 8.196 5.099 -2.134 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.668 4.154 -3.532 1.00 0.00 H new ATOM 0 HG SER A 11 8.728 6.439 -3.955 1.00 0.00 H new ATOM 170 N ASP A 12 5.936 5.585 -1.347 1.00 0.00 N ATOM 171 CA ASP A 12 5.222 6.017 -0.157 1.00 0.00 C ATOM 172 C ASP A 12 3.997 6.837 -0.545 1.00 0.00 C ATOM 173 O ASP A 12 3.416 6.631 -1.605 1.00 0.00 O ATOM 174 CB ASP A 12 6.129 6.825 0.771 1.00 0.00 C ATOM 175 CG ASP A 12 5.864 6.508 2.228 1.00 0.00 C ATOM 176 OD1 ASP A 12 4.839 6.981 2.766 1.00 0.00 O ATOM 177 OD2 ASP A 12 6.668 5.772 2.836 1.00 0.00 O ATOM 0 H ASP A 12 6.508 6.311 -1.779 1.00 0.00 H new ATOM 0 HA ASP A 12 4.897 5.127 0.382 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.172 6.613 0.536 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.973 7.890 0.596 1.00 0.00 H new ATOM 182 N GLY A 13 3.621 7.777 0.308 1.00 0.00 N ATOM 183 CA GLY A 13 2.457 8.594 0.048 1.00 0.00 C ATOM 184 C GLY A 13 1.484 8.544 1.201 1.00 0.00 C ATOM 185 O GLY A 13 1.844 8.841 2.340 1.00 0.00 O ATOM 0 H GLY A 13 4.105 7.989 1.180 1.00 0.00 H new ATOM 0 HA2 GLY A 13 2.765 9.625 -0.126 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.964 8.250 -0.862 1.00 0.00 H new ATOM 189 N ASP A 14 0.259 8.147 0.916 1.00 0.00 N ATOM 190 CA ASP A 14 -0.757 8.028 1.951 1.00 0.00 C ATOM 191 C ASP A 14 -0.663 6.669 2.615 1.00 0.00 C ATOM 192 O ASP A 14 -0.381 6.551 3.809 1.00 0.00 O ATOM 193 CB ASP A 14 -2.139 8.186 1.349 1.00 0.00 C ATOM 194 CG ASP A 14 -3.186 8.539 2.385 1.00 0.00 C ATOM 195 OD1 ASP A 14 -3.612 7.647 3.147 1.00 0.00 O ATOM 196 OD2 ASP A 14 -3.590 9.721 2.447 1.00 0.00 O ATOM 0 H ASP A 14 -0.059 7.901 -0.021 1.00 0.00 H new ATOM 0 HA ASP A 14 -0.590 8.812 2.690 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -2.112 8.963 0.585 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -2.423 7.259 0.851 1.00 0.00 H new ATOM 201 N TRP A 15 -0.883 5.652 1.805 1.00 0.00 N ATOM 202 CA TRP A 15 -0.873 4.273 2.238 1.00 0.00 C ATOM 203 C TRP A 15 -0.668 3.406 1.013 1.00 0.00 C ATOM 204 O TRP A 15 -0.872 3.874 -0.109 1.00 0.00 O ATOM 205 CB TRP A 15 -2.198 3.914 2.926 1.00 0.00 C ATOM 206 CG TRP A 15 -3.368 3.854 1.983 1.00 0.00 C ATOM 207 CD1 TRP A 15 -3.907 4.891 1.273 1.00 0.00 C ATOM 208 CD2 TRP A 15 -4.135 2.693 1.641 1.00 0.00 C ATOM 209 NE1 TRP A 15 -4.962 4.444 0.514 1.00 0.00 N ATOM 210 CE2 TRP A 15 -5.122 3.098 0.726 1.00 0.00 C ATOM 211 CE3 TRP A 15 -4.082 1.349 2.022 1.00 0.00 C ATOM 212 CZ2 TRP A 15 -6.052 2.205 0.187 1.00 0.00 C ATOM 213 CZ3 TRP A 15 -5.003 0.468 1.487 1.00 0.00 C ATOM 214 CH2 TRP A 15 -5.975 0.896 0.579 1.00 0.00 C ATOM 0 H TRP A 15 -1.077 5.766 0.810 1.00 0.00 H new ATOM 0 HA TRP A 15 -0.071 4.112 2.959 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -2.091 2.949 3.421 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -2.405 4.650 3.703 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -3.555 5.912 1.304 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -5.533 5.019 -0.106 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -3.335 1.005 2.722 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -6.804 2.536 -0.514 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -4.971 -0.572 1.777 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -6.678 0.181 0.179 1.00 0.00 H new ATOM 225 N ILE A 16 -0.254 2.172 1.204 1.00 0.00 N ATOM 226 CA ILE A 16 -0.081 1.281 0.078 1.00 0.00 C ATOM 227 C ILE A 16 -1.163 0.213 0.064 1.00 0.00 C ATOM 228 O ILE A 16 -2.096 0.297 -0.720 1.00 0.00 O ATOM 229 CB ILE A 16 1.322 0.651 0.054 1.00 0.00 C ATOM 230 CG1 ILE A 16 1.787 0.265 1.461 1.00 0.00 C ATOM 231 CG2 ILE A 16 2.294 1.639 -0.570 1.00 0.00 C ATOM 232 CD1 ILE A 16 2.187 -1.189 1.591 1.00 0.00 C ATOM 0 H ILE A 16 -0.034 1.767 2.114 1.00 0.00 H new ATOM 0 HA ILE A 16 -0.178 1.878 -0.829 1.00 0.00 H new ATOM 0 HB ILE A 16 1.287 -0.263 -0.539 1.00 0.00 H new ATOM 0 HG12 ILE A 16 2.634 0.892 1.739 1.00 0.00 H new ATOM 0 HG13 ILE A 16 0.987 0.477 2.170 1.00 0.00 H new ATOM 0 HG21 ILE A 16 3.293 1.202 -0.592 1.00 0.00 H new ATOM 0 HG22 ILE A 16 1.976 1.869 -1.587 1.00 0.00 H new ATOM 0 HG23 ILE A 16 2.311 2.555 0.021 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.505 -1.389 2.614 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.336 -1.824 1.345 1.00 0.00 H new ATOM 0 HD13 ILE A 16 3.009 -1.403 0.908 1.00 0.00 H new ATOM 243 N CYS A 17 -1.054 -0.768 0.944 1.00 0.00 N ATOM 244 CA CYS A 17 -2.064 -1.802 1.069 1.00 0.00 C ATOM 245 C CYS A 17 -2.153 -2.264 2.522 1.00 0.00 C ATOM 246 O CYS A 17 -1.178 -2.156 3.271 1.00 0.00 O ATOM 247 CB CYS A 17 -1.744 -2.977 0.142 1.00 0.00 C ATOM 248 SG CYS A 17 -2.529 -2.858 -1.502 1.00 0.00 S ATOM 0 H CYS A 17 -0.269 -0.869 1.587 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.030 -1.394 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.664 -3.042 0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.065 -3.902 0.621 1.00 0.00 H new ATOM 253 N PRO A 18 -3.327 -2.756 2.947 1.00 0.00 N ATOM 254 CA PRO A 18 -3.573 -3.146 4.337 1.00 0.00 C ATOM 255 C PRO A 18 -2.792 -4.386 4.767 1.00 0.00 C ATOM 256 O PRO A 18 -2.442 -4.530 5.940 1.00 0.00 O ATOM 257 CB PRO A 18 -5.081 -3.439 4.379 1.00 0.00 C ATOM 258 CG PRO A 18 -5.631 -2.855 3.124 1.00 0.00 C ATOM 259 CD PRO A 18 -4.524 -2.947 2.118 1.00 0.00 C ATOM 0 HA PRO A 18 -3.251 -2.360 5.020 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -5.272 -4.511 4.430 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -5.544 -2.990 5.258 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -6.511 -3.404 2.789 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -5.939 -1.820 3.275 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -4.516 -3.911 1.610 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.611 -2.181 1.347 1.00 0.00 H new ATOM 267 N ASP A 19 -2.520 -5.279 3.824 1.00 0.00 N ATOM 268 CA ASP A 19 -1.902 -6.555 4.156 1.00 0.00 C ATOM 269 C ASP A 19 -0.664 -6.824 3.308 1.00 0.00 C ATOM 270 O ASP A 19 -0.232 -5.975 2.527 1.00 0.00 O ATOM 271 CB ASP A 19 -2.915 -7.684 3.968 1.00 0.00 C ATOM 272 CG ASP A 19 -2.759 -8.783 4.999 1.00 0.00 C ATOM 273 OD1 ASP A 19 -1.757 -9.528 4.937 1.00 0.00 O ATOM 274 OD2 ASP A 19 -3.644 -8.919 5.870 1.00 0.00 O ATOM 0 H ASP A 19 -2.716 -5.145 2.832 1.00 0.00 H new ATOM 0 HA ASP A 19 -1.586 -6.510 5.198 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -3.924 -7.276 4.027 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -2.801 -8.108 2.970 1.00 0.00 H new ATOM 279 N LYS A 20 -0.093 -8.012 3.475 1.00 0.00 N ATOM 280 CA LYS A 20 1.082 -8.425 2.718 1.00 0.00 C ATOM 281 C LYS A 20 0.652 -9.190 1.472 1.00 0.00 C ATOM 282 O LYS A 20 1.324 -9.156 0.441 1.00 0.00 O ATOM 283 CB LYS A 20 1.999 -9.291 3.586 1.00 0.00 C ATOM 284 CG LYS A 20 3.351 -8.651 3.862 1.00 0.00 C ATOM 285 CD LYS A 20 4.160 -8.476 2.586 1.00 0.00 C ATOM 286 CE LYS A 20 5.436 -9.302 2.618 1.00 0.00 C ATOM 287 NZ LYS A 20 5.173 -10.745 2.389 1.00 0.00 N ATOM 0 H LYS A 20 -0.430 -8.712 4.136 1.00 0.00 H new ATOM 0 HA LYS A 20 1.636 -7.537 2.414 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.502 -9.496 4.534 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.154 -10.251 3.093 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.205 -7.681 4.336 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.909 -9.269 4.565 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.556 -8.770 1.728 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.410 -7.423 2.454 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.125 -8.934 1.857 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.927 -9.172 3.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.070 -11.270 2.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.537 -11.104 3.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.728 -10.873 1.458 1.00 0.00 H new ATOM 301 N LYS A 21 -0.491 -9.867 1.579 1.00 0.00 N ATOM 302 CA LYS A 21 -1.095 -10.553 0.437 1.00 0.00 C ATOM 303 C LYS A 21 -1.722 -9.531 -0.505 1.00 0.00 C ATOM 304 O LYS A 21 -2.247 -9.870 -1.568 1.00 0.00 O ATOM 305 CB LYS A 21 -2.158 -11.553 0.910 1.00 0.00 C ATOM 306 CG LYS A 21 -3.171 -10.959 1.877 1.00 0.00 C ATOM 307 CD LYS A 21 -4.531 -10.783 1.222 1.00 0.00 C ATOM 308 CE LYS A 21 -5.358 -9.719 1.925 1.00 0.00 C ATOM 309 NZ LYS A 21 -6.162 -10.287 3.036 1.00 0.00 N ATOM 0 H LYS A 21 -1.019 -9.955 2.447 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.317 -11.102 -0.094 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.686 -11.946 0.041 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.662 -12.396 1.390 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -3.267 -11.607 2.748 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.811 -9.994 2.235 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.398 -10.509 0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.068 -11.731 1.238 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -4.697 -8.944 2.314 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.021 -9.240 1.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -6.711 -9.529 3.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.811 -11.009 2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.528 -10.722 3.736 1.00 0.00 H new ATOM 323 N CYS A 22 -1.674 -8.281 -0.076 1.00 0.00 N ATOM 324 CA CYS A 22 -2.132 -7.159 -0.856 1.00 0.00 C ATOM 325 C CYS A 22 -0.975 -6.657 -1.722 1.00 0.00 C ATOM 326 O CYS A 22 -0.827 -7.044 -2.885 1.00 0.00 O ATOM 327 CB CYS A 22 -2.588 -6.065 0.106 1.00 0.00 C ATOM 328 SG CYS A 22 -4.359 -5.687 0.073 1.00 0.00 S ATOM 0 H CYS A 22 -1.309 -8.020 0.840 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.961 -7.444 -1.504 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.316 -6.360 1.119 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.035 -5.153 -0.120 1.00 0.00 H new ATOM 333 N GLY A 23 -0.161 -5.795 -1.119 1.00 0.00 N ATOM 334 CA GLY A 23 1.081 -5.345 -1.727 1.00 0.00 C ATOM 335 C GLY A 23 0.897 -4.558 -3.012 1.00 0.00 C ATOM 336 O GLY A 23 1.771 -4.576 -3.882 1.00 0.00 O ATOM 0 H GLY A 23 -0.345 -5.392 -0.200 1.00 0.00 H new ATOM 0 HA2 GLY A 23 1.620 -4.726 -1.010 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.707 -6.213 -1.933 1.00 0.00 H new ATOM 340 N ASN A 24 -0.218 -3.861 -3.135 1.00 0.00 N ATOM 341 CA ASN A 24 -0.493 -3.070 -4.324 1.00 0.00 C ATOM 342 C ASN A 24 -0.008 -1.638 -4.132 1.00 0.00 C ATOM 343 O ASN A 24 0.184 -1.174 -3.010 1.00 0.00 O ATOM 344 CB ASN A 24 -1.994 -3.097 -4.638 1.00 0.00 C ATOM 345 CG ASN A 24 -2.399 -2.146 -5.751 1.00 0.00 C ATOM 346 OD1 ASN A 24 -3.067 -1.063 -5.387 1.00 0.00 O flip ATOM 347 ND2 ASN A 24 -2.114 -2.378 -6.925 1.00 0.00 N flip ATOM 0 H ASN A 24 -0.950 -3.826 -2.425 1.00 0.00 H new ATOM 0 HA ASN A 24 0.045 -3.502 -5.168 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -2.280 -4.111 -4.916 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -2.550 -2.845 -3.735 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.598 -3.224 -7.167 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -2.394 -1.725 -7.656 1.00 0.00 H new ATOM 354 N VAL A 25 0.221 -0.950 -5.237 1.00 0.00 N ATOM 355 CA VAL A 25 0.629 0.443 -5.197 1.00 0.00 C ATOM 356 C VAL A 25 -0.589 1.358 -5.267 1.00 0.00 C ATOM 357 O VAL A 25 -1.095 1.661 -6.349 1.00 0.00 O ATOM 358 CB VAL A 25 1.596 0.780 -6.352 1.00 0.00 C ATOM 359 CG1 VAL A 25 3.030 0.477 -5.951 1.00 0.00 C ATOM 360 CG2 VAL A 25 1.220 0.011 -7.609 1.00 0.00 C ATOM 0 H VAL A 25 0.131 -1.336 -6.177 1.00 0.00 H new ATOM 0 HA VAL A 25 1.150 0.605 -4.253 1.00 0.00 H new ATOM 0 HB VAL A 25 1.515 1.846 -6.566 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.698 0.721 -6.777 1.00 0.00 H new ATOM 0 HG12 VAL A 25 3.298 1.074 -5.079 1.00 0.00 H new ATOM 0 HG13 VAL A 25 3.124 -0.581 -5.708 1.00 0.00 H new ATOM 0 HG21 VAL A 25 1.914 0.263 -8.411 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.270 -1.059 -7.409 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.207 0.278 -7.909 1.00 0.00 H new ATOM 370 N ASN A 26 -1.081 1.774 -4.109 1.00 0.00 N ATOM 371 CA ASN A 26 -2.234 2.663 -4.059 1.00 0.00 C ATOM 372 C ASN A 26 -1.788 4.115 -3.998 1.00 0.00 C ATOM 373 O ASN A 26 -0.631 4.408 -3.712 1.00 0.00 O ATOM 374 CB ASN A 26 -3.140 2.331 -2.873 1.00 0.00 C ATOM 375 CG ASN A 26 -4.102 1.203 -3.196 1.00 0.00 C ATOM 376 OD1 ASN A 26 -4.956 1.336 -4.070 1.00 0.00 O ATOM 377 ND2 ASN A 26 -3.964 0.080 -2.506 1.00 0.00 N ATOM 0 H ASN A 26 -0.704 1.513 -3.198 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.809 2.514 -4.973 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.528 2.052 -2.015 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -3.704 3.219 -2.587 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.579 -0.712 -2.693 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -3.243 0.008 -1.788 1.00 0.00 H new ATOM 384 N PHE A 27 -2.720 5.016 -4.270 1.00 0.00 N ATOM 385 CA PHE A 27 -2.413 6.433 -4.395 1.00 0.00 C ATOM 386 C PHE A 27 -2.386 7.124 -3.027 1.00 0.00 C ATOM 387 O PHE A 27 -1.360 7.144 -2.349 1.00 0.00 O ATOM 388 CB PHE A 27 -3.445 7.091 -5.323 1.00 0.00 C ATOM 389 CG PHE A 27 -3.240 8.564 -5.543 1.00 0.00 C ATOM 390 CD1 PHE A 27 -1.981 9.076 -5.814 1.00 0.00 C ATOM 391 CD2 PHE A 27 -4.316 9.430 -5.472 1.00 0.00 C ATOM 392 CE1 PHE A 27 -1.802 10.432 -6.015 1.00 0.00 C ATOM 393 CE2 PHE A 27 -4.144 10.786 -5.671 1.00 0.00 C ATOM 394 CZ PHE A 27 -2.884 11.289 -5.942 1.00 0.00 C ATOM 0 H PHE A 27 -3.704 4.788 -4.410 1.00 0.00 H new ATOM 0 HA PHE A 27 -1.418 6.542 -4.825 1.00 0.00 H new ATOM 0 HB2 PHE A 27 -3.420 6.586 -6.289 1.00 0.00 H new ATOM 0 HB3 PHE A 27 -4.440 6.934 -4.907 1.00 0.00 H new ATOM 0 HD1 PHE A 27 -1.133 8.410 -5.869 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -5.301 9.042 -5.259 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.818 10.821 -6.229 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -4.992 11.453 -5.615 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.746 12.349 -6.096 1.00 0.00 H new ATOM 404 N ALA A 28 -3.522 7.679 -2.623 1.00 0.00 N ATOM 405 CA ALA A 28 -3.597 8.491 -1.418 1.00 0.00 C ATOM 406 C ALA A 28 -5.044 8.704 -1.018 1.00 0.00 C ATOM 407 O ALA A 28 -5.473 8.264 0.043 1.00 0.00 O ATOM 408 CB ALA A 28 -2.911 9.829 -1.646 1.00 0.00 C ATOM 0 H ALA A 28 -4.409 7.580 -3.117 1.00 0.00 H new ATOM 0 HA ALA A 28 -3.086 7.968 -0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.973 10.429 -0.738 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.864 9.663 -1.900 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.404 10.356 -2.463 1.00 0.00 H new ATOM 414 N ARG A 29 -5.806 9.358 -1.890 1.00 0.00 N ATOM 415 CA ARG A 29 -7.229 9.575 -1.653 1.00 0.00 C ATOM 416 C ARG A 29 -8.032 8.330 -2.026 1.00 0.00 C ATOM 417 O ARG A 29 -9.227 8.400 -2.289 1.00 0.00 O ATOM 418 CB ARG A 29 -7.727 10.795 -2.436 1.00 0.00 C ATOM 419 CG ARG A 29 -7.625 10.651 -3.950 1.00 0.00 C ATOM 420 CD ARG A 29 -8.335 11.790 -4.665 1.00 0.00 C ATOM 421 NE ARG A 29 -9.789 11.679 -4.562 1.00 0.00 N ATOM 422 CZ ARG A 29 -10.557 12.497 -3.844 1.00 0.00 C ATOM 423 NH1 ARG A 29 -10.011 13.479 -3.136 1.00 0.00 N ATOM 424 NH2 ARG A 29 -11.871 12.319 -3.829 1.00 0.00 N ATOM 0 H ARG A 29 -5.461 9.747 -2.768 1.00 0.00 H new ATOM 0 HA ARG A 29 -7.374 9.769 -0.590 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -8.767 10.984 -2.170 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -7.155 11.670 -2.126 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.576 10.632 -4.245 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.060 9.700 -4.257 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.013 12.741 -4.241 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -8.045 11.795 -5.716 1.00 0.00 H new ATOM 0 HE ARG A 29 -10.246 10.925 -5.074 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.999 13.609 -3.140 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -10.603 14.103 -2.588 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.289 11.559 -4.365 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -12.464 12.942 -3.281 1.00 0.00 H new ATOM 438 N ARG A 30 -7.353 7.193 -2.051 1.00 0.00 N ATOM 439 CA ARG A 30 -8.000 5.919 -2.306 1.00 0.00 C ATOM 440 C ARG A 30 -8.429 5.305 -0.988 1.00 0.00 C ATOM 441 O ARG A 30 -7.588 4.982 -0.155 1.00 0.00 O ATOM 442 CB ARG A 30 -7.049 4.959 -3.028 1.00 0.00 C ATOM 443 CG ARG A 30 -6.853 5.278 -4.498 1.00 0.00 C ATOM 444 CD ARG A 30 -6.591 4.011 -5.303 1.00 0.00 C ATOM 445 NE ARG A 30 -7.817 3.274 -5.607 1.00 0.00 N ATOM 446 CZ ARG A 30 -8.276 3.076 -6.844 1.00 0.00 C ATOM 447 NH1 ARG A 30 -7.666 3.641 -7.879 1.00 0.00 N ATOM 448 NH2 ARG A 30 -9.352 2.328 -7.045 1.00 0.00 N ATOM 0 H ARG A 30 -6.347 7.129 -1.896 1.00 0.00 H new ATOM 0 HA ARG A 30 -8.869 6.090 -2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.080 4.980 -2.529 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -7.434 3.943 -2.935 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -7.738 5.782 -4.885 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.017 5.967 -4.616 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.089 4.274 -6.234 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.912 3.365 -4.746 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.352 2.889 -4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -6.845 4.228 -7.729 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -8.018 3.489 -8.824 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.832 1.902 -6.252 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.700 2.179 -7.992 1.00 0.00 H new ATOM 462 N THR A 31 -9.724 5.170 -0.785 1.00 0.00 N ATOM 463 CA THR A 31 -10.237 4.555 0.424 1.00 0.00 C ATOM 464 C THR A 31 -10.345 3.045 0.254 1.00 0.00 C ATOM 465 O THR A 31 -10.761 2.327 1.165 1.00 0.00 O ATOM 466 CB THR A 31 -11.608 5.141 0.790 1.00 0.00 C ATOM 467 OG1 THR A 31 -12.015 6.076 -0.222 1.00 0.00 O ATOM 468 CG2 THR A 31 -11.549 5.836 2.137 1.00 0.00 C ATOM 0 H THR A 31 -10.441 5.478 -1.442 1.00 0.00 H new ATOM 0 HA THR A 31 -9.538 4.767 1.233 1.00 0.00 H new ATOM 0 HB THR A 31 -12.332 4.329 0.851 1.00 0.00 H new ATOM 0 HG1 THR A 31 -12.891 6.449 0.010 1.00 0.00 H new ATOM 0 HG21 THR A 31 -12.530 6.245 2.379 1.00 0.00 H new ATOM 0 HG22 THR A 31 -11.256 5.119 2.904 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.819 6.644 2.098 1.00 0.00 H new ATOM 476 N SER A 32 -9.980 2.574 -0.926 1.00 0.00 N ATOM 477 CA SER A 32 -9.975 1.156 -1.226 1.00 0.00 C ATOM 478 C SER A 32 -8.833 0.826 -2.181 1.00 0.00 C ATOM 479 O SER A 32 -8.380 1.689 -2.941 1.00 0.00 O ATOM 480 CB SER A 32 -11.317 0.744 -1.838 1.00 0.00 C ATOM 481 OG SER A 32 -12.400 1.402 -1.196 1.00 0.00 O ATOM 0 H SER A 32 -9.679 3.165 -1.701 1.00 0.00 H new ATOM 0 HA SER A 32 -9.827 0.599 -0.301 1.00 0.00 H new ATOM 0 HB2 SER A 32 -11.323 0.982 -2.902 1.00 0.00 H new ATOM 0 HB3 SER A 32 -11.442 -0.335 -1.753 1.00 0.00 H new ATOM 0 HG SER A 32 -13.244 1.121 -1.608 1.00 0.00 H new ATOM 487 N CYS A 33 -8.365 -0.416 -2.127 1.00 0.00 N ATOM 488 CA CYS A 33 -7.298 -0.884 -2.996 1.00 0.00 C ATOM 489 C CYS A 33 -7.676 -0.754 -4.471 1.00 0.00 C ATOM 490 O CYS A 33 -8.830 -0.962 -4.850 1.00 0.00 O ATOM 491 CB CYS A 33 -7.001 -2.345 -2.695 1.00 0.00 C ATOM 492 SG CYS A 33 -6.253 -2.666 -1.067 1.00 0.00 S ATOM 0 H CYS A 33 -8.715 -1.123 -1.481 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.420 -0.266 -2.807 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -7.930 -2.910 -2.768 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.333 -2.729 -3.466 1.00 0.00 H new ATOM 497 N ASP A 34 -6.693 -0.415 -5.288 1.00 0.00 N ATOM 498 CA ASP A 34 -6.875 -0.324 -6.731 1.00 0.00 C ATOM 499 C ASP A 34 -6.944 -1.714 -7.363 1.00 0.00 C ATOM 500 O ASP A 34 -7.717 -1.948 -8.292 1.00 0.00 O ATOM 501 CB ASP A 34 -5.723 0.471 -7.355 1.00 0.00 C ATOM 502 CG ASP A 34 -5.735 0.437 -8.872 1.00 0.00 C ATOM 503 OD1 ASP A 34 -6.533 1.174 -9.483 1.00 0.00 O ATOM 504 OD2 ASP A 34 -4.929 -0.314 -9.461 1.00 0.00 O ATOM 0 H ASP A 34 -5.748 -0.195 -4.973 1.00 0.00 H new ATOM 0 HA ASP A 34 -7.817 0.189 -6.923 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -5.779 1.507 -7.019 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -4.775 0.071 -6.995 1.00 0.00 H new ATOM 509 N ARG A 35 -6.139 -2.634 -6.846 1.00 0.00 N ATOM 510 CA ARG A 35 -6.040 -3.971 -7.420 1.00 0.00 C ATOM 511 C ARG A 35 -6.846 -4.982 -6.615 1.00 0.00 C ATOM 512 O ARG A 35 -7.712 -5.668 -7.152 1.00 0.00 O ATOM 513 CB ARG A 35 -4.577 -4.416 -7.473 1.00 0.00 C ATOM 514 CG ARG A 35 -4.043 -4.609 -8.882 1.00 0.00 C ATOM 515 CD ARG A 35 -4.726 -5.773 -9.583 1.00 0.00 C ATOM 516 NE ARG A 35 -4.079 -7.053 -9.298 1.00 0.00 N ATOM 517 CZ ARG A 35 -4.735 -8.205 -9.157 1.00 0.00 C ATOM 518 NH1 ARG A 35 -6.062 -8.245 -9.258 1.00 0.00 N ATOM 519 NH2 ARG A 35 -4.065 -9.323 -8.924 1.00 0.00 N ATOM 0 H ARG A 35 -5.546 -2.479 -6.031 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.448 -3.928 -8.430 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.963 -3.675 -6.961 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.472 -5.352 -6.924 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.195 -3.696 -9.458 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -2.968 -4.786 -8.844 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -5.770 -5.819 -9.272 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -4.722 -5.599 -10.659 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.064 -7.065 -9.201 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.585 -7.390 -9.445 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.555 -9.131 -9.149 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.048 -9.302 -8.852 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.566 -10.205 -8.816 1.00 0.00 H new ATOM 533 N CYS A 36 -6.548 -5.068 -5.328 1.00 0.00 N ATOM 534 CA CYS A 36 -7.127 -6.075 -4.459 1.00 0.00 C ATOM 535 C CYS A 36 -8.554 -5.725 -4.027 1.00 0.00 C ATOM 536 O CYS A 36 -9.321 -6.599 -3.614 1.00 0.00 O ATOM 537 CB CYS A 36 -6.201 -6.171 -3.272 1.00 0.00 C ATOM 538 SG CYS A 36 -4.783 -5.040 -3.449 1.00 0.00 S ATOM 0 H CYS A 36 -5.897 -4.439 -4.858 1.00 0.00 H new ATOM 0 HA CYS A 36 -7.217 -7.028 -4.980 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -6.748 -5.932 -2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.842 -7.195 -3.169 1.00 0.00 H new ATOM 543 N GLY A 37 -8.895 -4.446 -4.111 1.00 0.00 N ATOM 544 CA GLY A 37 -10.247 -4.004 -3.818 1.00 0.00 C ATOM 545 C GLY A 37 -10.591 -4.065 -2.339 1.00 0.00 C ATOM 546 O GLY A 37 -11.769 -4.080 -1.972 1.00 0.00 O ATOM 0 H GLY A 37 -8.254 -3.700 -4.379 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.372 -2.980 -4.171 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.952 -4.621 -4.374 1.00 0.00 H new ATOM 550 N ARG A 38 -9.570 -4.098 -1.489 1.00 0.00 N ATOM 551 CA ARG A 38 -9.775 -4.123 -0.046 1.00 0.00 C ATOM 552 C ARG A 38 -10.131 -2.732 0.468 1.00 0.00 C ATOM 553 O ARG A 38 -10.210 -1.779 -0.307 1.00 0.00 O ATOM 554 CB ARG A 38 -8.523 -4.643 0.664 1.00 0.00 C ATOM 555 CG ARG A 38 -8.013 -5.961 0.101 1.00 0.00 C ATOM 556 CD ARG A 38 -8.864 -7.128 0.572 1.00 0.00 C ATOM 557 NE ARG A 38 -9.929 -7.456 -0.377 1.00 0.00 N ATOM 558 CZ ARG A 38 -11.218 -7.568 -0.048 1.00 0.00 C ATOM 559 NH1 ARG A 38 -11.616 -7.331 1.198 1.00 0.00 N ATOM 560 NH2 ARG A 38 -12.111 -7.914 -0.970 1.00 0.00 N ATOM 0 H ARG A 38 -8.591 -4.108 -1.775 1.00 0.00 H new ATOM 0 HA ARG A 38 -10.604 -4.797 0.170 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -7.734 -3.895 0.588 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.742 -4.770 1.724 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -8.019 -5.920 -0.988 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -6.979 -6.115 0.409 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -8.229 -8.002 0.719 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.304 -6.887 1.540 1.00 0.00 H new ATOM 0 HE ARG A 38 -9.670 -7.609 -1.352 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -10.935 -7.062 1.908 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -12.602 -7.418 1.444 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -11.811 -8.094 -1.928 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -13.096 -8.000 -0.719 1.00 0.00 H new ATOM 574 N GLU A 39 -10.361 -2.619 1.765 1.00 0.00 N ATOM 575 CA GLU A 39 -10.730 -1.347 2.367 1.00 0.00 C ATOM 576 C GLU A 39 -9.551 -0.730 3.111 1.00 0.00 C ATOM 577 O GLU A 39 -8.673 -1.447 3.596 1.00 0.00 O ATOM 578 CB GLU A 39 -11.911 -1.535 3.325 1.00 0.00 C ATOM 579 CG GLU A 39 -11.785 -2.753 4.229 1.00 0.00 C ATOM 580 CD GLU A 39 -12.446 -3.986 3.645 1.00 0.00 C ATOM 581 OE1 GLU A 39 -13.689 -3.999 3.510 1.00 0.00 O ATOM 582 OE2 GLU A 39 -11.724 -4.955 3.327 1.00 0.00 O ATOM 0 H GLU A 39 -10.299 -3.395 2.424 1.00 0.00 H new ATOM 0 HA GLU A 39 -11.023 -0.669 1.566 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -12.009 -0.644 3.945 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -12.828 -1.621 2.743 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -10.730 -2.961 4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -12.233 -2.530 5.197 1.00 0.00 H new ATOM 589 N LYS A 40 -9.534 0.596 3.193 1.00 0.00 N ATOM 590 CA LYS A 40 -8.495 1.303 3.924 1.00 0.00 C ATOM 591 C LYS A 40 -8.639 1.059 5.423 1.00 0.00 C ATOM 592 O LYS A 40 -9.346 1.788 6.121 1.00 0.00 O ATOM 593 CB LYS A 40 -8.564 2.803 3.625 1.00 0.00 C ATOM 594 CG LYS A 40 -7.365 3.587 4.134 1.00 0.00 C ATOM 595 CD LYS A 40 -7.172 4.868 3.341 1.00 0.00 C ATOM 596 CE LYS A 40 -6.507 5.946 4.178 1.00 0.00 C ATOM 597 NZ LYS A 40 -6.183 7.145 3.368 1.00 0.00 N ATOM 0 H LYS A 40 -10.231 1.202 2.760 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.525 0.924 3.601 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.648 2.946 2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -9.470 3.212 4.073 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.504 3.826 5.188 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.468 2.972 4.062 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.564 4.663 2.460 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.138 5.226 2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -7.166 6.228 4.999 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -5.594 5.550 4.624 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.239 7.495 3.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -6.194 6.895 2.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.889 7.887 3.549 1.00 0.00 H new ATOM 611 N THR A 41 -7.991 0.013 5.903 1.00 0.00 N ATOM 612 CA THR A 41 -8.011 -0.318 7.313 1.00 0.00 C ATOM 613 C THR A 41 -6.711 0.140 7.981 1.00 0.00 C ATOM 614 O THR A 41 -5.845 0.714 7.320 1.00 0.00 O ATOM 615 CB THR A 41 -8.242 -1.837 7.523 1.00 0.00 C ATOM 616 OG1 THR A 41 -8.815 -2.078 8.814 1.00 0.00 O ATOM 617 CG2 THR A 41 -6.948 -2.629 7.377 1.00 0.00 C ATOM 0 H THR A 41 -7.440 -0.626 5.330 1.00 0.00 H new ATOM 0 HA THR A 41 -8.843 0.209 7.781 1.00 0.00 H new ATOM 0 HB THR A 41 -8.932 -2.174 6.750 1.00 0.00 H new ATOM 0 HG1 THR A 41 -8.958 -3.040 8.934 1.00 0.00 H new ATOM 0 HG21 THR A 41 -7.151 -3.689 7.531 1.00 0.00 H new ATOM 0 HG22 THR A 41 -6.540 -2.479 6.377 1.00 0.00 H new ATOM 0 HG23 THR A 41 -6.226 -2.286 8.118 1.00 0.00 H new ATOM 625 N THR A 42 -6.600 -0.094 9.291 1.00 0.00 N ATOM 626 CA THR A 42 -5.443 0.322 10.090 1.00 0.00 C ATOM 627 C THR A 42 -5.477 1.827 10.361 1.00 0.00 C ATOM 628 O THR A 42 -5.303 2.262 11.498 1.00 0.00 O ATOM 629 CB THR A 42 -4.102 -0.062 9.426 1.00 0.00 C ATOM 630 OG1 THR A 42 -4.165 -1.414 8.949 1.00 0.00 O ATOM 631 CG2 THR A 42 -2.945 0.086 10.406 1.00 0.00 C ATOM 0 H THR A 42 -7.315 -0.581 9.831 1.00 0.00 H new ATOM 0 HA THR A 42 -5.510 -0.214 11.037 1.00 0.00 H new ATOM 0 HB THR A 42 -3.929 0.613 8.588 1.00 0.00 H new ATOM 0 HG1 THR A 42 -3.313 -1.652 8.527 1.00 0.00 H new ATOM 0 HG21 THR A 42 -2.013 -0.191 9.913 1.00 0.00 H new ATOM 0 HG22 THR A 42 -2.884 1.121 10.743 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.109 -0.566 11.264 1.00 0.00 H new ATOM 639 N GLY A 43 -5.710 2.610 9.315 1.00 0.00 N ATOM 640 CA GLY A 43 -5.845 4.045 9.470 1.00 0.00 C ATOM 641 C GLY A 43 -7.035 4.586 8.696 1.00 0.00 C ATOM 642 O GLY A 43 -6.865 5.182 7.634 1.00 0.00 O ATOM 0 H GLY A 43 -5.808 2.274 8.357 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -5.958 4.288 10.527 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -4.934 4.535 9.126 1.00 0.00 H new ATOM 646 N PRO A 44 -8.262 4.378 9.203 1.00 0.00 N ATOM 647 CA PRO A 44 -9.487 4.810 8.533 1.00 0.00 C ATOM 648 C PRO A 44 -9.798 6.284 8.779 1.00 0.00 C ATOM 649 O PRO A 44 -10.396 6.645 9.795 1.00 0.00 O ATOM 650 CB PRO A 44 -10.579 3.924 9.160 1.00 0.00 C ATOM 651 CG PRO A 44 -9.889 3.054 10.169 1.00 0.00 C ATOM 652 CD PRO A 44 -8.569 3.704 10.465 1.00 0.00 C ATOM 0 HA PRO A 44 -9.408 4.710 7.450 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -11.349 4.533 9.634 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -11.074 3.320 8.399 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -10.488 2.962 11.075 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -9.746 2.047 9.778 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -8.639 4.407 11.295 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -7.806 2.972 10.731 1.00 0.00 H new ATOM 660 N ILE A 45 -9.379 7.132 7.851 1.00 0.00 N ATOM 661 CA ILE A 45 -9.665 8.557 7.922 1.00 0.00 C ATOM 662 C ILE A 45 -10.000 9.083 6.537 1.00 0.00 C ATOM 663 O ILE A 45 -10.503 10.221 6.430 1.00 0.00 O ATOM 664 CB ILE A 45 -8.485 9.372 8.501 1.00 0.00 C ATOM 665 CG1 ILE A 45 -7.169 8.592 8.399 1.00 0.00 C ATOM 666 CG2 ILE A 45 -8.767 9.756 9.945 1.00 0.00 C ATOM 667 CD1 ILE A 45 -6.066 9.362 7.705 1.00 0.00 C ATOM 668 OXT ILE A 45 -9.770 8.347 5.557 1.00 0.00 O ATOM 0 H ILE A 45 -8.835 6.854 7.034 1.00 0.00 H new ATOM 0 HA ILE A 45 -10.514 8.679 8.595 1.00 0.00 H new ATOM 0 HB ILE A 45 -8.380 10.282 7.910 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -6.837 8.321 9.401 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -7.347 7.662 7.860 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -7.928 10.329 10.340 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -9.673 10.361 9.990 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -8.903 8.854 10.542 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -5.164 8.751 7.668 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -6.378 9.610 6.691 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -5.860 10.280 8.256 1.00 0.00 H new TER 679 ILE A 45 HETATM 680 ZN ZN A 46 -4.495 -4.049 -1.461 1.00 0.00 ZN