USER MOD reduce.3.24.130724 H: found=0, std=0, add=275, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 273 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 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 34 HIS HE2 : A 34 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 8 ASN : amide:sc= 0 X(o=0.28,f=0.25) USER MOD Set 1.2: A 21 SER OG : rot -41:sc= 0.276 USER MOD Set 2.1: A 3 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ -128:sc= 0.0669 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -52:sc= 0.652 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 18 CYS SG : rot 106:sc= 1.05 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 77:sc= 0.342 USER MOD Single : A 32 GLN : amide:sc= -0.437 X(o=-0.44,f=-0.048) USER MOD Single : A 33 THR OG1 : rot 163:sc= 1.01 USER MOD Single : A 35 SER OG : rot -9:sc= 1.28 USER MOD Single : A 37 LYS NZ :NH3+ 146:sc= 0 (180deg=-0.0108) USER MOD Single : A 38 SER OG : rot 34:sc= 0.416 USER MOD Single : A 41 SER OG : rot 180:sc=-0.000862 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.583 -34.399 6.445 1.00 0.00 N ATOM 2 CA GLY A 1 -3.910 -34.574 5.882 1.00 0.00 C ATOM 3 C GLY A 1 -4.313 -33.423 4.982 1.00 0.00 C ATOM 4 O GLY A 1 -3.465 -32.660 4.521 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.014 -35.250 6.264 1.00 0.00 H new ATOM 0 H2 GLY A 1 -2.125 -33.576 6.004 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.659 -34.245 7.471 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -3.941 -35.504 5.314 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.635 -34.670 6.690 1.00 0.00 H new ATOM 8 N SER A 2 -5.612 -33.299 4.728 1.00 0.00 N ATOM 9 CA SER A 2 -6.126 -32.237 3.872 1.00 0.00 C ATOM 10 C SER A 2 -5.852 -30.866 4.483 1.00 0.00 C ATOM 11 O SER A 2 -5.699 -30.735 5.698 1.00 0.00 O ATOM 12 CB SER A 2 -7.629 -32.416 3.647 1.00 0.00 C ATOM 13 OG SER A 2 -7.901 -33.630 2.969 1.00 0.00 O ATOM 0 H SER A 2 -6.328 -33.921 5.103 1.00 0.00 H new ATOM 0 HA SER A 2 -5.612 -32.298 2.912 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.147 -32.407 4.606 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.016 -31.578 3.068 1.00 0.00 H new ATOM 0 HG SER A 2 -8.868 -33.722 2.839 1.00 0.00 H new ATOM 19 N SER A 3 -5.791 -29.847 3.632 1.00 0.00 N ATOM 20 CA SER A 3 -5.531 -28.486 4.086 1.00 0.00 C ATOM 21 C SER A 3 -6.708 -27.571 3.761 1.00 0.00 C ATOM 22 O SER A 3 -7.217 -26.863 4.629 1.00 0.00 O ATOM 23 CB SER A 3 -4.255 -27.944 3.439 1.00 0.00 C ATOM 24 OG SER A 3 -3.924 -26.667 3.956 1.00 0.00 O ATOM 0 H SER A 3 -5.918 -29.938 2.624 1.00 0.00 H new ATOM 0 HA SER A 3 -5.399 -28.509 5.168 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.432 -28.636 3.616 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.390 -27.879 2.359 1.00 0.00 H new ATOM 0 HG SER A 3 -3.104 -26.343 3.528 1.00 0.00 H new ATOM 30 N GLY A 4 -7.135 -27.591 2.502 1.00 0.00 N ATOM 31 CA GLY A 4 -8.248 -26.760 2.083 1.00 0.00 C ATOM 32 C GLY A 4 -8.027 -25.293 2.396 1.00 0.00 C ATOM 33 O GLY A 4 -8.680 -24.734 3.277 1.00 0.00 O ATOM 0 H GLY A 4 -6.730 -28.168 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.403 -26.880 1.011 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -9.158 -27.101 2.577 1.00 0.00 H new ATOM 37 N SER A 5 -7.102 -24.669 1.674 1.00 0.00 N ATOM 38 CA SER A 5 -6.792 -23.259 1.883 1.00 0.00 C ATOM 39 C SER A 5 -7.000 -22.461 0.600 1.00 0.00 C ATOM 40 O SER A 5 -7.530 -21.350 0.626 1.00 0.00 O ATOM 41 CB SER A 5 -5.350 -23.099 2.368 1.00 0.00 C ATOM 42 OG SER A 5 -4.441 -23.735 1.486 1.00 0.00 O ATOM 0 H SER A 5 -6.554 -25.117 0.939 1.00 0.00 H new ATOM 0 HA SER A 5 -7.469 -22.872 2.644 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.105 -22.040 2.446 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.250 -23.524 3.367 1.00 0.00 H new ATOM 0 HG SER A 5 -3.526 -23.617 1.818 1.00 0.00 H new ATOM 48 N SER A 6 -6.579 -23.036 -0.522 1.00 0.00 N ATOM 49 CA SER A 6 -6.716 -22.377 -1.816 1.00 0.00 C ATOM 50 C SER A 6 -6.088 -20.987 -1.787 1.00 0.00 C ATOM 51 O SER A 6 -6.708 -20.005 -2.195 1.00 0.00 O ATOM 52 CB SER A 6 -8.192 -22.275 -2.207 1.00 0.00 C ATOM 53 OG SER A 6 -8.341 -21.682 -3.485 1.00 0.00 O ATOM 0 H SER A 6 -6.141 -23.956 -0.561 1.00 0.00 H new ATOM 0 HA SER A 6 -6.192 -22.978 -2.559 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.640 -23.269 -2.209 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.728 -21.685 -1.464 1.00 0.00 H new ATOM 0 HG SER A 6 -7.845 -20.837 -3.514 1.00 0.00 H new ATOM 59 N GLY A 7 -4.853 -20.912 -1.301 1.00 0.00 N ATOM 60 CA GLY A 7 -4.161 -19.639 -1.227 1.00 0.00 C ATOM 61 C GLY A 7 -5.071 -18.509 -0.788 1.00 0.00 C ATOM 62 O GLY A 7 -5.067 -17.433 -1.385 1.00 0.00 O ATOM 0 H GLY A 7 -4.319 -21.710 -0.957 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.328 -19.722 -0.529 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.737 -19.402 -2.203 1.00 0.00 H new ATOM 66 N ASN A 8 -5.855 -18.754 0.257 1.00 0.00 N ATOM 67 CA ASN A 8 -6.776 -17.748 0.773 1.00 0.00 C ATOM 68 C ASN A 8 -6.018 -16.530 1.292 1.00 0.00 C ATOM 69 O ASN A 8 -5.279 -16.617 2.272 1.00 0.00 O ATOM 70 CB ASN A 8 -7.637 -18.342 1.891 1.00 0.00 C ATOM 71 CG ASN A 8 -8.794 -17.438 2.271 1.00 0.00 C ATOM 72 OD1 ASN A 8 -9.794 -17.359 1.558 1.00 0.00 O ATOM 73 ND2 ASN A 8 -8.662 -16.751 3.400 1.00 0.00 N ATOM 0 H ASN A 8 -5.871 -19.640 0.763 1.00 0.00 H new ATOM 0 HA ASN A 8 -7.422 -17.429 -0.045 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.025 -19.310 1.572 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.016 -18.521 2.769 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.408 -16.127 3.707 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -7.815 -16.848 3.960 1.00 0.00 H new ATOM 80 N GLY A 9 -6.207 -15.395 0.626 1.00 0.00 N ATOM 81 CA GLY A 9 -5.535 -14.175 1.035 1.00 0.00 C ATOM 82 C GLY A 9 -4.372 -13.822 0.129 1.00 0.00 C ATOM 83 O GLY A 9 -3.314 -14.447 0.194 1.00 0.00 O ATOM 0 H GLY A 9 -6.813 -15.298 -0.189 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.251 -13.353 1.039 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.174 -14.288 2.057 1.00 0.00 H new ATOM 87 N ALA A 10 -4.569 -12.819 -0.721 1.00 0.00 N ATOM 88 CA ALA A 10 -3.528 -12.384 -1.644 1.00 0.00 C ATOM 89 C ALA A 10 -3.148 -10.929 -1.396 1.00 0.00 C ATOM 90 O ALA A 10 -2.654 -10.244 -2.293 1.00 0.00 O ATOM 91 CB ALA A 10 -3.985 -12.575 -3.082 1.00 0.00 C ATOM 0 H ALA A 10 -5.440 -12.293 -0.789 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.644 -12.997 -1.471 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.198 -12.246 -3.761 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.199 -13.629 -3.259 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.886 -11.987 -3.259 1.00 0.00 H new ATOM 97 N PHE A 11 -3.381 -10.460 -0.175 1.00 0.00 N ATOM 98 CA PHE A 11 -3.065 -9.084 0.190 1.00 0.00 C ATOM 99 C PHE A 11 -2.031 -9.043 1.311 1.00 0.00 C ATOM 100 O PHE A 11 -2.370 -9.166 2.489 1.00 0.00 O ATOM 101 CB PHE A 11 -4.332 -8.344 0.622 1.00 0.00 C ATOM 102 CG PHE A 11 -5.485 -8.528 -0.322 1.00 0.00 C ATOM 103 CD1 PHE A 11 -6.184 -9.724 -0.359 1.00 0.00 C ATOM 104 CD2 PHE A 11 -5.871 -7.505 -1.173 1.00 0.00 C ATOM 105 CE1 PHE A 11 -7.246 -9.897 -1.227 1.00 0.00 C ATOM 106 CE2 PHE A 11 -6.932 -7.671 -2.043 1.00 0.00 C ATOM 107 CZ PHE A 11 -7.620 -8.869 -2.071 1.00 0.00 C ATOM 0 H PHE A 11 -3.788 -11.013 0.579 1.00 0.00 H new ATOM 0 HA PHE A 11 -2.645 -8.589 -0.686 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -4.625 -8.690 1.613 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -4.110 -7.280 0.709 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.896 -10.531 0.298 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -5.336 -6.567 -1.156 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -7.782 -10.834 -1.245 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -7.223 -6.865 -2.700 1.00 0.00 H new ATOM 0 HZ PHE A 11 -8.448 -9.002 -2.751 1.00 0.00 H new ATOM 117 N PHE A 12 -0.767 -8.870 0.937 1.00 0.00 N ATOM 118 CA PHE A 12 0.317 -8.814 1.910 1.00 0.00 C ATOM 119 C PHE A 12 0.793 -7.378 2.112 1.00 0.00 C ATOM 120 O PHE A 12 0.723 -6.555 1.199 1.00 0.00 O ATOM 121 CB PHE A 12 1.485 -9.691 1.454 1.00 0.00 C ATOM 122 CG PHE A 12 1.100 -11.122 1.209 1.00 0.00 C ATOM 123 CD1 PHE A 12 0.378 -11.475 0.080 1.00 0.00 C ATOM 124 CD2 PHE A 12 1.459 -12.114 2.108 1.00 0.00 C ATOM 125 CE1 PHE A 12 0.023 -12.791 -0.149 1.00 0.00 C ATOM 126 CE2 PHE A 12 1.107 -13.431 1.883 1.00 0.00 C ATOM 127 CZ PHE A 12 0.386 -13.770 0.755 1.00 0.00 C ATOM 0 H PHE A 12 -0.469 -8.766 -0.033 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.061 -9.190 2.861 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.906 -9.275 0.539 1.00 0.00 H new ATOM 0 HB3 PHE A 12 2.270 -9.659 2.210 1.00 0.00 H new ATOM 0 HD1 PHE A 12 0.089 -10.713 -0.629 1.00 0.00 H new ATOM 0 HD2 PHE A 12 2.020 -11.855 2.994 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.538 -13.053 -1.034 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.396 -14.195 2.589 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.107 -14.798 0.580 1.00 0.00 H new ATOM 137 N CYS A 13 1.277 -7.085 3.314 1.00 0.00 N ATOM 138 CA CYS A 13 1.764 -5.750 3.639 1.00 0.00 C ATOM 139 C CYS A 13 3.221 -5.585 3.217 1.00 0.00 C ATOM 140 O CYS A 13 4.012 -6.524 3.299 1.00 0.00 O ATOM 141 CB CYS A 13 1.622 -5.483 5.138 1.00 0.00 C ATOM 142 SG CYS A 13 2.568 -4.043 5.730 1.00 0.00 S ATOM 0 H CYS A 13 1.342 -7.755 4.080 1.00 0.00 H new ATOM 0 HA CYS A 13 1.161 -5.027 3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.568 -5.332 5.371 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.946 -6.368 5.686 1.00 0.00 H new ATOM 147 N ASN A 14 3.569 -4.384 2.766 1.00 0.00 N ATOM 148 CA ASN A 14 4.931 -4.096 2.331 1.00 0.00 C ATOM 149 C ASN A 14 5.869 -3.970 3.528 1.00 0.00 C ATOM 150 O ASN A 14 6.902 -4.636 3.591 1.00 0.00 O ATOM 151 CB ASN A 14 4.963 -2.807 1.507 1.00 0.00 C ATOM 152 CG ASN A 14 6.363 -2.449 1.048 1.00 0.00 C ATOM 153 OD1 ASN A 14 7.079 -1.708 1.722 1.00 0.00 O ATOM 154 ND2 ASN A 14 6.761 -2.975 -0.105 1.00 0.00 N ATOM 0 H ASN A 14 2.927 -3.595 2.692 1.00 0.00 H new ATOM 0 HA ASN A 14 5.271 -4.925 1.711 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.316 -2.919 0.637 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.558 -1.988 2.102 1.00 0.00 H new ATOM 0 HD21 ASN A 14 7.693 -2.770 -0.464 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.134 -3.584 -0.631 1.00 0.00 H new ATOM 161 N GLU A 15 5.500 -3.113 4.475 1.00 0.00 N ATOM 162 CA GLU A 15 6.310 -2.901 5.669 1.00 0.00 C ATOM 163 C GLU A 15 6.664 -4.230 6.329 1.00 0.00 C ATOM 164 O GLU A 15 7.815 -4.667 6.293 1.00 0.00 O ATOM 165 CB GLU A 15 5.566 -2.007 6.663 1.00 0.00 C ATOM 166 CG GLU A 15 5.186 -0.650 6.096 1.00 0.00 C ATOM 167 CD GLU A 15 6.384 0.262 5.913 1.00 0.00 C ATOM 168 OE1 GLU A 15 7.343 -0.148 5.227 1.00 0.00 O ATOM 169 OE2 GLU A 15 6.360 1.387 6.455 1.00 0.00 O ATOM 0 H GLU A 15 4.647 -2.555 4.439 1.00 0.00 H new ATOM 0 HA GLU A 15 7.234 -2.408 5.368 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.662 -2.519 6.993 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.190 -1.861 7.545 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.689 -0.788 5.136 1.00 0.00 H new ATOM 0 HG3 GLU A 15 4.467 -0.171 6.761 1.00 0.00 H new ATOM 176 N CYS A 16 5.667 -4.868 6.933 1.00 0.00 N ATOM 177 CA CYS A 16 5.871 -6.147 7.603 1.00 0.00 C ATOM 178 C CYS A 16 5.315 -7.295 6.766 1.00 0.00 C ATOM 179 O CYS A 16 4.524 -7.080 5.847 1.00 0.00 O ATOM 180 CB CYS A 16 5.206 -6.137 8.981 1.00 0.00 C ATOM 181 SG CYS A 16 3.388 -6.028 8.927 1.00 0.00 S ATOM 0 H CYS A 16 4.709 -4.520 6.972 1.00 0.00 H new ATOM 0 HA CYS A 16 6.944 -6.297 7.726 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.489 -7.043 9.516 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.593 -5.294 9.554 1.00 0.00 H new ATOM 186 N ASP A 17 5.734 -8.513 7.090 1.00 0.00 N ATOM 187 CA ASP A 17 5.277 -9.696 6.369 1.00 0.00 C ATOM 188 C ASP A 17 3.982 -10.233 6.972 1.00 0.00 C ATOM 189 O ASP A 17 3.993 -11.214 7.716 1.00 0.00 O ATOM 190 CB ASP A 17 6.354 -10.781 6.393 1.00 0.00 C ATOM 191 CG ASP A 17 5.994 -11.973 5.527 1.00 0.00 C ATOM 192 OD1 ASP A 17 4.793 -12.306 5.447 1.00 0.00 O ATOM 193 OD2 ASP A 17 6.913 -12.573 4.931 1.00 0.00 O ATOM 0 H ASP A 17 6.389 -8.708 7.847 1.00 0.00 H new ATOM 0 HA ASP A 17 5.084 -9.410 5.335 1.00 0.00 H new ATOM 0 HB2 ASP A 17 7.299 -10.359 6.051 1.00 0.00 H new ATOM 0 HB3 ASP A 17 6.507 -11.114 7.419 1.00 0.00 H new ATOM 198 N CYS A 18 2.870 -9.584 6.646 1.00 0.00 N ATOM 199 CA CYS A 18 1.567 -9.995 7.156 1.00 0.00 C ATOM 200 C CYS A 18 0.638 -10.397 6.015 1.00 0.00 C ATOM 201 O CYS A 18 0.959 -10.203 4.843 1.00 0.00 O ATOM 202 CB CYS A 18 0.935 -8.865 7.970 1.00 0.00 C ATOM 203 SG CYS A 18 1.488 -8.796 9.690 1.00 0.00 S ATOM 0 H CYS A 18 2.845 -8.771 6.031 1.00 0.00 H new ATOM 0 HA CYS A 18 1.714 -10.860 7.802 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.162 -7.914 7.488 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.149 -8.981 7.952 1.00 0.00 H new ATOM 0 HG CYS A 18 2.303 -7.795 9.844 1.00 0.00 H new ATOM 209 N ARG A 19 -0.513 -10.960 6.367 1.00 0.00 N ATOM 210 CA ARG A 19 -1.487 -11.392 5.372 1.00 0.00 C ATOM 211 C ARG A 19 -2.898 -10.974 5.775 1.00 0.00 C ATOM 212 O ARG A 19 -3.172 -10.727 6.950 1.00 0.00 O ATOM 213 CB ARG A 19 -1.425 -12.910 5.193 1.00 0.00 C ATOM 214 CG ARG A 19 -2.705 -13.510 4.634 1.00 0.00 C ATOM 215 CD ARG A 19 -2.532 -14.985 4.304 1.00 0.00 C ATOM 216 NE ARG A 19 -2.804 -15.839 5.457 1.00 0.00 N ATOM 217 CZ ARG A 19 -1.900 -16.129 6.387 1.00 0.00 C ATOM 218 NH1 ARG A 19 -0.673 -15.635 6.300 1.00 0.00 N ATOM 219 NH2 ARG A 19 -2.224 -16.914 7.406 1.00 0.00 N ATOM 0 H ARG A 19 -0.794 -11.128 7.333 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.240 -10.911 4.426 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.598 -13.155 4.527 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.207 -13.372 6.156 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.511 -13.390 5.358 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.000 -12.967 3.736 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.201 -15.255 3.487 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.515 -15.161 3.954 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.739 -16.235 5.554 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.421 -15.031 5.518 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.019 -15.859 7.015 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.167 -17.295 7.476 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.530 -17.136 8.119 1.00 0.00 H new ATOM 233 N PHE A 20 -3.790 -10.896 4.793 1.00 0.00 N ATOM 234 CA PHE A 20 -5.172 -10.506 5.045 1.00 0.00 C ATOM 235 C PHE A 20 -6.111 -11.143 4.025 1.00 0.00 C ATOM 236 O PHE A 20 -5.715 -11.434 2.896 1.00 0.00 O ATOM 237 CB PHE A 20 -5.311 -8.982 5.001 1.00 0.00 C ATOM 238 CG PHE A 20 -4.344 -8.266 5.900 1.00 0.00 C ATOM 239 CD1 PHE A 20 -4.580 -8.180 7.263 1.00 0.00 C ATOM 240 CD2 PHE A 20 -3.200 -7.681 5.384 1.00 0.00 C ATOM 241 CE1 PHE A 20 -3.693 -7.521 8.093 1.00 0.00 C ATOM 242 CE2 PHE A 20 -2.309 -7.021 6.209 1.00 0.00 C ATOM 243 CZ PHE A 20 -2.556 -6.942 7.566 1.00 0.00 C ATOM 0 H PHE A 20 -3.580 -11.098 3.815 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.448 -10.860 6.038 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.163 -8.641 3.976 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -6.328 -8.710 5.284 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.467 -8.633 7.681 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.002 -7.741 4.324 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -3.889 -7.459 9.153 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.421 -6.568 5.794 1.00 0.00 H new ATOM 0 HZ PHE A 20 -1.861 -6.428 8.213 1.00 0.00 H new ATOM 253 N SER A 21 -7.359 -11.357 4.431 1.00 0.00 N ATOM 254 CA SER A 21 -8.354 -11.963 3.555 1.00 0.00 C ATOM 255 C SER A 21 -9.179 -10.893 2.847 1.00 0.00 C ATOM 256 O SER A 21 -10.210 -11.188 2.243 1.00 0.00 O ATOM 257 CB SER A 21 -9.275 -12.886 4.356 1.00 0.00 C ATOM 258 OG SER A 21 -10.009 -13.743 3.499 1.00 0.00 O ATOM 0 H SER A 21 -7.704 -11.120 5.361 1.00 0.00 H new ATOM 0 HA SER A 21 -7.829 -12.550 2.801 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.683 -13.482 5.051 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.963 -12.289 4.954 1.00 0.00 H new ATOM 0 HG SER A 21 -10.310 -13.240 2.714 1.00 0.00 H new ATOM 264 N GLU A 22 -8.716 -9.649 2.926 1.00 0.00 N ATOM 265 CA GLU A 22 -9.412 -8.534 2.294 1.00 0.00 C ATOM 266 C GLU A 22 -8.478 -7.340 2.117 1.00 0.00 C ATOM 267 O GLU A 22 -7.414 -7.276 2.732 1.00 0.00 O ATOM 268 CB GLU A 22 -10.629 -8.125 3.126 1.00 0.00 C ATOM 269 CG GLU A 22 -10.397 -8.209 4.625 1.00 0.00 C ATOM 270 CD GLU A 22 -11.690 -8.219 5.416 1.00 0.00 C ATOM 271 OE1 GLU A 22 -12.673 -7.603 4.952 1.00 0.00 O ATOM 272 OE2 GLU A 22 -11.721 -8.842 6.497 1.00 0.00 O ATOM 0 H GLU A 22 -7.863 -9.388 3.421 1.00 0.00 H new ATOM 0 HA GLU A 22 -9.748 -8.860 1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -10.909 -7.104 2.867 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -11.471 -8.764 2.861 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -9.830 -9.112 4.851 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -9.788 -7.363 4.943 1.00 0.00 H new ATOM 279 N GLU A 23 -8.885 -6.398 1.273 1.00 0.00 N ATOM 280 CA GLU A 23 -8.084 -5.207 1.014 1.00 0.00 C ATOM 281 C GLU A 23 -8.382 -4.117 2.040 1.00 0.00 C ATOM 282 O GLU A 23 -7.686 -3.105 2.106 1.00 0.00 O ATOM 283 CB GLU A 23 -8.352 -4.681 -0.397 1.00 0.00 C ATOM 284 CG GLU A 23 -9.709 -4.015 -0.551 1.00 0.00 C ATOM 285 CD GLU A 23 -10.821 -5.011 -0.816 1.00 0.00 C ATOM 286 OE1 GLU A 23 -10.642 -5.882 -1.693 1.00 0.00 O ATOM 287 OE2 GLU A 23 -11.871 -4.919 -0.146 1.00 0.00 O ATOM 0 H GLU A 23 -9.764 -6.436 0.757 1.00 0.00 H new ATOM 0 HA GLU A 23 -7.033 -5.483 1.097 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -7.574 -3.966 -0.663 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -8.280 -5.508 -1.104 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -9.938 -3.453 0.354 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -9.666 -3.297 -1.370 1.00 0.00 H new ATOM 294 N ALA A 24 -9.423 -4.333 2.838 1.00 0.00 N ATOM 295 CA ALA A 24 -9.813 -3.372 3.862 1.00 0.00 C ATOM 296 C ALA A 24 -8.843 -3.397 5.038 1.00 0.00 C ATOM 297 O ALA A 24 -8.245 -2.379 5.384 1.00 0.00 O ATOM 298 CB ALA A 24 -11.231 -3.654 4.337 1.00 0.00 C ATOM 0 H ALA A 24 -10.011 -5.165 2.795 1.00 0.00 H new ATOM 0 HA ALA A 24 -9.781 -2.376 3.421 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -11.510 -2.929 5.102 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.919 -3.576 3.495 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.282 -4.659 4.755 1.00 0.00 H new ATOM 304 N SER A 25 -8.693 -4.568 5.650 1.00 0.00 N ATOM 305 CA SER A 25 -7.799 -4.725 6.791 1.00 0.00 C ATOM 306 C SER A 25 -6.363 -4.380 6.407 1.00 0.00 C ATOM 307 O SER A 25 -5.532 -4.086 7.267 1.00 0.00 O ATOM 308 CB SER A 25 -7.866 -6.157 7.325 1.00 0.00 C ATOM 309 OG SER A 25 -7.432 -6.220 8.673 1.00 0.00 O ATOM 0 H SER A 25 -9.179 -5.421 5.375 1.00 0.00 H new ATOM 0 HA SER A 25 -8.123 -4.038 7.573 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.888 -6.528 7.251 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.245 -6.808 6.709 1.00 0.00 H new ATOM 0 HG SER A 25 -7.486 -7.145 8.991 1.00 0.00 H new ATOM 315 N LEU A 26 -6.079 -4.418 5.110 1.00 0.00 N ATOM 316 CA LEU A 26 -4.743 -4.110 4.610 1.00 0.00 C ATOM 317 C LEU A 26 -4.485 -2.607 4.638 1.00 0.00 C ATOM 318 O LEU A 26 -3.536 -2.140 5.267 1.00 0.00 O ATOM 319 CB LEU A 26 -4.575 -4.642 3.186 1.00 0.00 C ATOM 320 CG LEU A 26 -3.396 -4.077 2.393 1.00 0.00 C ATOM 321 CD1 LEU A 26 -2.079 -4.443 3.061 1.00 0.00 C ATOM 322 CD2 LEU A 26 -3.427 -4.582 0.958 1.00 0.00 C ATOM 0 H LEU A 26 -6.755 -4.659 4.385 1.00 0.00 H new ATOM 0 HA LEU A 26 -4.017 -4.597 5.261 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.468 -5.726 3.235 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -5.491 -4.437 2.632 1.00 0.00 H new ATOM 0 HG LEU A 26 -3.482 -2.990 2.376 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -1.251 -4.033 2.483 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.056 -4.031 4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.985 -5.528 3.110 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -2.581 -4.170 0.409 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.367 -5.670 0.954 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.356 -4.268 0.482 1.00 0.00 H new ATOM 334 N LYS A 27 -5.338 -1.853 3.952 1.00 0.00 N ATOM 335 CA LYS A 27 -5.206 -0.402 3.900 1.00 0.00 C ATOM 336 C LYS A 27 -5.163 0.192 5.305 1.00 0.00 C ATOM 337 O LYS A 27 -4.257 0.956 5.638 1.00 0.00 O ATOM 338 CB LYS A 27 -6.367 0.209 3.112 1.00 0.00 C ATOM 339 CG LYS A 27 -6.092 0.336 1.624 1.00 0.00 C ATOM 340 CD LYS A 27 -7.135 1.201 0.936 1.00 0.00 C ATOM 341 CE LYS A 27 -6.850 1.340 -0.552 1.00 0.00 C ATOM 342 NZ LYS A 27 -5.824 2.384 -0.824 1.00 0.00 N ATOM 0 H LYS A 27 -6.128 -2.223 3.424 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.269 -0.166 3.396 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.256 -0.404 3.258 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -6.591 1.196 3.517 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.103 0.767 1.471 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.082 -0.654 1.169 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.123 0.764 1.079 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.153 2.188 1.398 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.509 0.383 -0.947 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.772 1.591 -1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.658 2.449 -1.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.160 3.302 -0.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.936 2.132 -0.344 1.00 0.00 H new ATOM 356 N ARG A 28 -6.146 -0.166 6.124 1.00 0.00 N ATOM 357 CA ARG A 28 -6.220 0.331 7.492 1.00 0.00 C ATOM 358 C ARG A 28 -4.986 -0.083 8.288 1.00 0.00 C ATOM 359 O ARG A 28 -4.486 0.676 9.118 1.00 0.00 O ATOM 360 CB ARG A 28 -7.483 -0.192 8.180 1.00 0.00 C ATOM 361 CG ARG A 28 -7.743 0.441 9.537 1.00 0.00 C ATOM 362 CD ARG A 28 -8.672 -0.416 10.383 1.00 0.00 C ATOM 363 NE ARG A 28 -8.466 -0.200 11.812 1.00 0.00 N ATOM 364 CZ ARG A 28 -8.968 0.833 12.479 1.00 0.00 C ATOM 365 NH1 ARG A 28 -9.703 1.739 11.849 1.00 0.00 N ATOM 366 NH2 ARG A 28 -8.737 0.960 13.780 1.00 0.00 N ATOM 0 H ARG A 28 -6.903 -0.799 5.864 1.00 0.00 H new ATOM 0 HA ARG A 28 -6.259 1.420 7.455 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -8.341 -0.010 7.533 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.399 -1.272 8.302 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -6.798 0.581 10.061 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -8.182 1.429 9.401 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -9.707 -0.189 10.128 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -8.509 -1.468 10.148 1.00 0.00 H new ATOM 0 HE ARG A 28 -7.906 -0.880 12.326 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -9.884 1.644 10.850 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -10.087 2.531 12.364 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -8.174 0.264 14.268 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -9.123 1.754 14.291 1.00 0.00 H new ATOM 380 N HIS A 29 -4.500 -1.294 8.030 1.00 0.00 N ATOM 381 CA HIS A 29 -3.324 -1.809 8.723 1.00 0.00 C ATOM 382 C HIS A 29 -2.085 -0.991 8.372 1.00 0.00 C ATOM 383 O HIS A 29 -1.418 -0.446 9.252 1.00 0.00 O ATOM 384 CB HIS A 29 -3.098 -3.278 8.364 1.00 0.00 C ATOM 385 CG HIS A 29 -1.673 -3.716 8.503 1.00 0.00 C ATOM 386 ND1 HIS A 29 -1.234 -4.536 9.521 1.00 0.00 N ATOM 387 CD2 HIS A 29 -0.585 -3.446 7.744 1.00 0.00 C ATOM 388 CE1 HIS A 29 0.063 -4.749 9.383 1.00 0.00 C ATOM 389 NE2 HIS A 29 0.481 -4.099 8.312 1.00 0.00 N ATOM 0 H HIS A 29 -4.902 -1.936 7.347 1.00 0.00 H new ATOM 0 HA HIS A 29 -3.500 -1.727 9.796 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.725 -3.900 9.003 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -3.423 -3.447 7.337 1.00 0.00 H new ATOM 0 HD1 HIS A 29 -1.819 -4.918 10.264 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -0.560 -2.831 6.856 1.00 0.00 H new ATOM 0 HE1 HIS A 29 0.677 -5.352 10.035 1.00 0.00 H new ATOM 397 N THR A 30 -1.782 -0.910 7.080 1.00 0.00 N ATOM 398 CA THR A 30 -0.622 -0.160 6.613 1.00 0.00 C ATOM 399 C THR A 30 -0.635 1.265 7.153 1.00 0.00 C ATOM 400 O THR A 30 0.396 1.939 7.180 1.00 0.00 O ATOM 401 CB THR A 30 -0.565 -0.114 5.074 1.00 0.00 C ATOM 402 OG1 THR A 30 -0.702 -1.435 4.539 1.00 0.00 O ATOM 403 CG2 THR A 30 0.743 0.499 4.599 1.00 0.00 C ATOM 0 H THR A 30 -2.324 -1.354 6.339 1.00 0.00 H new ATOM 0 HA THR A 30 0.261 -0.679 6.986 1.00 0.00 H new ATOM 0 HB THR A 30 -1.388 0.507 4.720 1.00 0.00 H new ATOM 0 HG1 THR A 30 -1.642 -1.709 4.580 1.00 0.00 H new ATOM 0 HG21 THR A 30 0.760 0.521 3.509 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.829 1.515 4.984 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.578 -0.099 4.963 1.00 0.00 H new ATOM 411 N LEU A 31 -1.807 1.720 7.582 1.00 0.00 N ATOM 412 CA LEU A 31 -1.954 3.067 8.123 1.00 0.00 C ATOM 413 C LEU A 31 -1.674 3.085 9.622 1.00 0.00 C ATOM 414 O LEU A 31 -0.735 3.737 10.079 1.00 0.00 O ATOM 415 CB LEU A 31 -3.363 3.597 7.849 1.00 0.00 C ATOM 416 CG LEU A 31 -3.552 4.351 6.532 1.00 0.00 C ATOM 417 CD1 LEU A 31 -5.029 4.470 6.192 1.00 0.00 C ATOM 418 CD2 LEU A 31 -2.908 5.727 6.609 1.00 0.00 C ATOM 0 H LEU A 31 -2.670 1.176 7.566 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.228 3.712 7.629 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -4.056 2.756 7.865 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -3.646 4.259 8.667 1.00 0.00 H new ATOM 0 HG LEU A 31 -3.062 3.786 5.739 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -5.144 5.009 5.252 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -5.461 3.474 6.094 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -5.543 5.012 6.986 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -3.052 6.250 5.663 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -3.369 6.300 7.414 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -1.841 5.619 6.805 1.00 0.00 H new ATOM 430 N GLN A 32 -2.494 2.365 10.381 1.00 0.00 N ATOM 431 CA GLN A 32 -2.333 2.298 11.828 1.00 0.00 C ATOM 432 C GLN A 32 -1.034 1.590 12.199 1.00 0.00 C ATOM 433 O GLN A 32 -0.157 2.172 12.838 1.00 0.00 O ATOM 434 CB GLN A 32 -3.522 1.574 12.462 1.00 0.00 C ATOM 435 CG GLN A 32 -3.788 1.986 13.901 1.00 0.00 C ATOM 436 CD GLN A 32 -4.586 3.270 14.003 1.00 0.00 C ATOM 437 OE1 GLN A 32 -4.206 4.196 14.721 1.00 0.00 O ATOM 438 NE2 GLN A 32 -5.700 3.334 13.283 1.00 0.00 N ATOM 0 H GLN A 32 -3.276 1.820 10.018 1.00 0.00 H new ATOM 0 HA GLN A 32 -2.292 3.318 12.211 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.414 1.768 11.867 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -3.343 0.499 12.428 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -4.327 1.187 14.410 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.838 2.111 14.420 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -5.978 2.543 12.702 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -6.278 4.174 13.311 1.00 0.00 H new ATOM 447 N THR A 33 -0.918 0.328 11.795 1.00 0.00 N ATOM 448 CA THR A 33 0.272 -0.460 12.086 1.00 0.00 C ATOM 449 C THR A 33 1.535 0.260 11.629 1.00 0.00 C ATOM 450 O THR A 33 2.570 0.204 12.294 1.00 0.00 O ATOM 451 CB THR A 33 0.210 -1.843 11.409 1.00 0.00 C ATOM 452 OG1 THR A 33 -1.079 -2.431 11.615 1.00 0.00 O ATOM 453 CG2 THR A 33 1.287 -2.764 11.960 1.00 0.00 C ATOM 0 H THR A 33 -1.634 -0.169 11.266 1.00 0.00 H new ATOM 0 HA THR A 33 0.305 -0.594 13.167 1.00 0.00 H new ATOM 0 HB THR A 33 0.381 -1.709 10.341 1.00 0.00 H new ATOM 0 HG1 THR A 33 -1.215 -3.156 10.969 1.00 0.00 H new ATOM 0 HG21 THR A 33 1.223 -3.734 11.467 1.00 0.00 H new ATOM 0 HG22 THR A 33 2.268 -2.327 11.776 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.142 -2.892 13.033 1.00 0.00 H new ATOM 461 N HIS A 34 1.444 0.938 10.489 1.00 0.00 N ATOM 462 CA HIS A 34 2.580 1.671 9.943 1.00 0.00 C ATOM 463 C HIS A 34 2.180 3.097 9.573 1.00 0.00 C ATOM 464 O HIS A 34 1.925 3.398 8.407 1.00 0.00 O ATOM 465 CB HIS A 34 3.137 0.951 8.714 1.00 0.00 C ATOM 466 CG HIS A 34 3.350 -0.516 8.925 1.00 0.00 C ATOM 467 ND1 HIS A 34 4.506 -1.038 9.467 1.00 0.00 N ATOM 468 CD2 HIS A 34 2.546 -1.574 8.667 1.00 0.00 C ATOM 469 CE1 HIS A 34 4.405 -2.354 9.530 1.00 0.00 C ATOM 470 NE2 HIS A 34 3.224 -2.705 9.051 1.00 0.00 N ATOM 0 H HIS A 34 0.595 0.995 9.926 1.00 0.00 H new ATOM 0 HA HIS A 34 3.353 1.716 10.710 1.00 0.00 H new ATOM 0 HB2 HIS A 34 2.452 1.094 7.878 1.00 0.00 H new ATOM 0 HB3 HIS A 34 4.084 1.411 8.432 1.00 0.00 H new ATOM 0 HD1 HIS A 34 5.313 -0.493 9.772 1.00 0.00 H new ATOM 0 HD2 HIS A 34 1.555 -1.536 8.239 1.00 0.00 H new ATOM 0 HE1 HIS A 34 5.159 -3.028 9.908 1.00 0.00 H new ATOM 478 N SER A 35 2.127 3.969 10.574 1.00 0.00 N ATOM 479 CA SER A 35 1.753 5.362 10.356 1.00 0.00 C ATOM 480 C SER A 35 2.935 6.164 9.819 1.00 0.00 C ATOM 481 O SER A 35 3.825 6.559 10.573 1.00 0.00 O ATOM 482 CB SER A 35 1.247 5.987 11.657 1.00 0.00 C ATOM 483 OG SER A 35 -0.020 5.463 12.015 1.00 0.00 O ATOM 0 H SER A 35 2.338 3.736 11.544 1.00 0.00 H new ATOM 0 HA SER A 35 0.953 5.386 9.616 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.962 5.797 12.458 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.177 7.069 11.542 1.00 0.00 H new ATOM 0 HG SER A 35 -0.367 4.916 11.280 1.00 0.00 H new ATOM 489 N ASP A 36 2.937 6.400 8.512 1.00 0.00 N ATOM 490 CA ASP A 36 4.009 7.155 7.873 1.00 0.00 C ATOM 491 C ASP A 36 3.441 8.238 6.961 1.00 0.00 C ATOM 492 O ASP A 36 2.632 7.958 6.076 1.00 0.00 O ATOM 493 CB ASP A 36 4.914 6.219 7.072 1.00 0.00 C ATOM 494 CG ASP A 36 5.677 6.945 5.981 1.00 0.00 C ATOM 495 OD1 ASP A 36 6.779 7.457 6.269 1.00 0.00 O ATOM 496 OD2 ASP A 36 5.173 7.001 4.840 1.00 0.00 O ATOM 0 H ASP A 36 2.209 6.080 7.874 1.00 0.00 H new ATOM 0 HA ASP A 36 4.598 7.635 8.655 1.00 0.00 H new ATOM 0 HB2 ASP A 36 5.621 5.737 7.747 1.00 0.00 H new ATOM 0 HB3 ASP A 36 4.310 5.429 6.625 1.00 0.00 H new ATOM 501 N LYS A 37 3.869 9.476 7.182 1.00 0.00 N ATOM 502 CA LYS A 37 3.404 10.602 6.381 1.00 0.00 C ATOM 503 C LYS A 37 3.491 10.282 4.892 1.00 0.00 C ATOM 504 O LYS A 37 4.322 9.480 4.467 1.00 0.00 O ATOM 505 CB LYS A 37 4.229 11.852 6.694 1.00 0.00 C ATOM 506 CG LYS A 37 5.724 11.655 6.514 1.00 0.00 C ATOM 507 CD LYS A 37 6.164 11.989 5.099 1.00 0.00 C ATOM 508 CE LYS A 37 7.680 12.026 4.980 1.00 0.00 C ATOM 509 NZ LYS A 37 8.139 11.661 3.612 1.00 0.00 N ATOM 0 H LYS A 37 4.538 9.725 7.910 1.00 0.00 H new ATOM 0 HA LYS A 37 2.361 10.790 6.634 1.00 0.00 H new ATOM 0 HB2 LYS A 37 3.898 12.666 6.049 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.033 12.159 7.721 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.263 12.285 7.222 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.986 10.622 6.743 1.00 0.00 H new ATOM 0 HD2 LYS A 37 5.762 11.249 4.408 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.752 12.955 4.807 1.00 0.00 H new ATOM 0 HE2 LYS A 37 8.039 13.024 5.229 1.00 0.00 H new ATOM 0 HE3 LYS A 37 8.118 11.340 5.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.994 12.204 3.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.355 10.644 3.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 7.390 11.879 2.925 1.00 0.00 H new ATOM 523 N SER A 38 2.629 10.917 4.104 1.00 0.00 N ATOM 524 CA SER A 38 2.607 10.698 2.662 1.00 0.00 C ATOM 525 C SER A 38 2.788 12.013 1.911 1.00 0.00 C ATOM 526 O SER A 38 2.020 12.957 2.094 1.00 0.00 O ATOM 527 CB SER A 38 1.292 10.036 2.245 1.00 0.00 C ATOM 528 OG SER A 38 0.182 10.849 2.583 1.00 0.00 O ATOM 0 H SER A 38 1.937 11.587 4.440 1.00 0.00 H new ATOM 0 HA SER A 38 3.435 10.037 2.407 1.00 0.00 H new ATOM 0 HB2 SER A 38 1.298 9.852 1.171 1.00 0.00 H new ATOM 0 HB3 SER A 38 1.199 9.066 2.734 1.00 0.00 H new ATOM 0 HG SER A 38 0.430 11.793 2.499 1.00 0.00 H new ATOM 534 N GLY A 39 3.811 12.067 1.062 1.00 0.00 N ATOM 535 CA GLY A 39 4.075 13.270 0.295 1.00 0.00 C ATOM 536 C GLY A 39 4.882 12.993 -0.958 1.00 0.00 C ATOM 537 O GLY A 39 4.338 12.650 -2.008 1.00 0.00 O ATOM 0 H GLY A 39 4.461 11.299 0.892 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.129 13.736 0.019 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.612 13.984 0.919 1.00 0.00 H new ATOM 541 N PRO A 40 6.211 13.143 -0.857 1.00 0.00 N ATOM 542 CA PRO A 40 7.121 12.913 -1.982 1.00 0.00 C ATOM 543 C PRO A 40 7.218 11.438 -2.357 1.00 0.00 C ATOM 544 O PRO A 40 7.362 10.576 -1.490 1.00 0.00 O ATOM 545 CB PRO A 40 8.467 13.421 -1.460 1.00 0.00 C ATOM 546 CG PRO A 40 8.369 13.298 0.022 1.00 0.00 C ATOM 547 CD PRO A 40 6.926 13.550 0.364 1.00 0.00 C ATOM 0 HA PRO A 40 6.783 13.415 -2.888 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.293 12.828 -1.853 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.644 14.454 -1.761 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.681 12.307 0.353 1.00 0.00 H new ATOM 0 HG3 PRO A 40 9.019 14.019 0.517 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.610 12.966 1.228 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.747 14.598 0.604 1.00 0.00 H new ATOM 555 N SER A 41 7.140 11.154 -3.653 1.00 0.00 N ATOM 556 CA SER A 41 7.215 9.782 -4.142 1.00 0.00 C ATOM 557 C SER A 41 8.251 8.983 -3.357 1.00 0.00 C ATOM 558 O SER A 41 7.981 7.868 -2.909 1.00 0.00 O ATOM 559 CB SER A 41 7.565 9.768 -5.631 1.00 0.00 C ATOM 560 OG SER A 41 8.738 10.520 -5.887 1.00 0.00 O ATOM 0 H SER A 41 7.025 11.856 -4.384 1.00 0.00 H new ATOM 0 HA SER A 41 6.239 9.317 -4.001 1.00 0.00 H new ATOM 0 HB2 SER A 41 7.708 8.740 -5.964 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.735 10.177 -6.207 1.00 0.00 H new ATOM 0 HG SER A 41 8.941 10.494 -6.845 1.00 0.00 H new ATOM 566 N SER A 42 9.437 9.561 -3.194 1.00 0.00 N ATOM 567 CA SER A 42 10.515 8.901 -2.467 1.00 0.00 C ATOM 568 C SER A 42 10.168 8.763 -0.988 1.00 0.00 C ATOM 569 O SER A 42 9.597 9.671 -0.385 1.00 0.00 O ATOM 570 CB SER A 42 11.819 9.685 -2.625 1.00 0.00 C ATOM 571 OG SER A 42 12.144 9.864 -3.992 1.00 0.00 O ATOM 0 H SER A 42 9.675 10.485 -3.555 1.00 0.00 H new ATOM 0 HA SER A 42 10.645 7.903 -2.886 1.00 0.00 H new ATOM 0 HB2 SER A 42 11.724 10.657 -2.140 1.00 0.00 H new ATOM 0 HB3 SER A 42 12.628 9.156 -2.122 1.00 0.00 H new ATOM 0 HG SER A 42 12.980 10.369 -4.066 1.00 0.00 H new ATOM 577 N GLY A 43 10.517 7.618 -0.409 1.00 0.00 N ATOM 578 CA GLY A 43 10.235 7.380 0.995 1.00 0.00 C ATOM 579 C GLY A 43 9.750 5.968 1.257 1.00 0.00 C ATOM 580 O GLY A 43 10.060 5.415 2.311 1.00 0.00 O ATOM 0 H GLY A 43 10.990 6.851 -0.887 1.00 0.00 H new ATOM 0 HA2 GLY A 43 11.136 7.566 1.580 1.00 0.00 H new ATOM 0 HA3 GLY A 43 9.481 8.089 1.336 1.00 0.00 H new TER 584 GLY A 43 HETATM 585 ZN ZN A 201 2.506 -4.195 7.993 1.00 0.00 ZN