USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 236 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 7 SER OG : rot -99:sc= 0.271 USER MOD Set 1.2: A 10 HIS : no HD1:sc= 0.231 K(o=0.5,f=-0.27) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -83:sc= 0.685 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 52.323 30.763 -14.027 1.00 0.00 N ATOM 2 CA PHE A 1 52.654 31.912 -14.890 1.00 0.00 C ATOM 3 C PHE A 1 53.577 32.840 -14.061 1.00 0.00 C ATOM 4 O PHE A 1 53.153 33.352 -13.018 1.00 0.00 O ATOM 5 CB PHE A 1 51.351 32.607 -15.361 1.00 0.00 C ATOM 6 CG PHE A 1 51.543 33.651 -16.486 1.00 0.00 C ATOM 7 CD1 PHE A 1 51.483 33.277 -17.825 1.00 0.00 C ATOM 8 CD2 PHE A 1 51.772 34.987 -16.171 1.00 0.00 C ATOM 9 CE1 PHE A 1 51.652 34.217 -18.822 1.00 0.00 C ATOM 10 CE2 PHE A 1 51.941 35.921 -17.174 1.00 0.00 C ATOM 11 CZ PHE A 1 51.881 35.538 -18.497 1.00 0.00 C ATOM 0 H1 PHE A 1 51.701 30.109 -14.544 1.00 0.00 H new ATOM 0 H2 PHE A 1 53.197 30.269 -13.756 1.00 0.00 H new ATOM 0 H3 PHE A 1 51.837 31.100 -13.172 1.00 0.00 H new ATOM 0 HA PHE A 1 53.176 31.613 -15.799 1.00 0.00 H new ATOM 0 HB2 PHE A 1 50.654 31.844 -15.708 1.00 0.00 H new ATOM 0 HB3 PHE A 1 50.887 33.097 -14.505 1.00 0.00 H new ATOM 0 HD1 PHE A 1 51.303 32.245 -18.086 1.00 0.00 H new ATOM 0 HD2 PHE A 1 51.818 35.295 -15.137 1.00 0.00 H new ATOM 0 HE1 PHE A 1 51.605 33.917 -19.859 1.00 0.00 H new ATOM 0 HE2 PHE A 1 52.121 36.955 -16.921 1.00 0.00 H new ATOM 0 HZ PHE A 1 52.013 36.272 -19.278 1.00 0.00 H new ATOM 23 N VAL A 2 54.822 33.032 -14.547 1.00 0.00 N ATOM 24 CA VAL A 2 55.852 33.895 -13.887 1.00 0.00 C ATOM 25 C VAL A 2 56.719 34.442 -15.058 1.00 0.00 C ATOM 26 O VAL A 2 57.446 33.653 -15.671 1.00 0.00 O ATOM 27 CB VAL A 2 56.712 33.236 -12.723 1.00 0.00 C ATOM 28 CG1 VAL A 2 55.915 33.041 -11.403 1.00 0.00 C ATOM 29 CG2 VAL A 2 57.511 31.931 -13.033 1.00 0.00 C ATOM 0 H VAL A 2 55.152 32.597 -15.409 1.00 0.00 H new ATOM 0 HA VAL A 2 55.349 34.679 -13.321 1.00 0.00 H new ATOM 0 HB VAL A 2 57.475 34.006 -12.609 1.00 0.00 H new ATOM 0 HG11 VAL A 2 56.561 32.587 -10.652 1.00 0.00 H new ATOM 0 HG12 VAL A 2 55.564 34.008 -11.044 1.00 0.00 H new ATOM 0 HG13 VAL A 2 55.060 32.390 -11.587 1.00 0.00 H new ATOM 0 HG21 VAL A 2 58.044 31.609 -12.138 1.00 0.00 H new ATOM 0 HG22 VAL A 2 56.821 31.147 -13.346 1.00 0.00 H new ATOM 0 HG23 VAL A 2 58.227 32.124 -13.832 1.00 0.00 H new ATOM 39 N ASN A 3 56.623 35.758 -15.348 1.00 0.00 N ATOM 40 CA ASN A 3 57.387 36.436 -16.440 1.00 0.00 C ATOM 41 C ASN A 3 58.248 37.616 -15.880 1.00 0.00 C ATOM 42 O ASN A 3 59.479 37.521 -15.930 1.00 0.00 O ATOM 43 CB ASN A 3 56.425 36.712 -17.639 1.00 0.00 C ATOM 44 CG ASN A 3 57.119 37.197 -18.925 1.00 0.00 C ATOM 45 OD1 ASN A 3 57.317 38.396 -19.117 1.00 0.00 O ATOM 46 ND2 ASN A 3 57.498 36.297 -19.821 1.00 0.00 N ATOM 0 H ASN A 3 56.012 36.391 -14.833 1.00 0.00 H new ATOM 0 HA ASN A 3 58.159 35.797 -16.869 1.00 0.00 H new ATOM 0 HB2 ASN A 3 55.874 35.798 -17.863 1.00 0.00 H new ATOM 0 HB3 ASN A 3 55.692 37.459 -17.334 1.00 0.00 H new ATOM 0 HD21 ASN A 3 57.959 36.596 -20.680 1.00 0.00 H new ATOM 0 HD22 ASN A 3 57.329 35.306 -19.651 1.00 0.00 H new ATOM 53 N GLN A 4 57.608 38.687 -15.363 1.00 0.00 N ATOM 54 CA GLN A 4 58.276 39.894 -14.790 1.00 0.00 C ATOM 55 C GLN A 4 57.741 40.140 -13.334 1.00 0.00 C ATOM 56 O GLN A 4 58.548 39.982 -12.411 1.00 0.00 O ATOM 57 CB GLN A 4 58.183 41.061 -15.831 1.00 0.00 C ATOM 58 CG GLN A 4 59.047 42.307 -15.547 1.00 0.00 C ATOM 59 CD GLN A 4 58.837 43.400 -16.602 1.00 0.00 C ATOM 60 OE1 GLN A 4 57.858 44.143 -16.550 1.00 0.00 O ATOM 61 NE2 GLN A 4 59.732 43.525 -17.571 1.00 0.00 N ATOM 0 H GLN A 4 56.590 38.746 -15.328 1.00 0.00 H new ATOM 0 HA GLN A 4 59.349 39.776 -14.637 1.00 0.00 H new ATOM 0 HB2 GLN A 4 58.461 40.669 -16.809 1.00 0.00 H new ATOM 0 HB3 GLN A 4 57.142 41.376 -15.898 1.00 0.00 H new ATOM 0 HG2 GLN A 4 58.802 42.702 -14.561 1.00 0.00 H new ATOM 0 HG3 GLN A 4 60.099 42.022 -15.524 1.00 0.00 H new ATOM 0 HE21 GLN A 4 60.539 42.903 -17.603 1.00 0.00 H new ATOM 0 HE22 GLN A 4 59.614 44.244 -18.285 1.00 0.00 H new ATOM 70 N HIS A 5 56.446 40.509 -13.124 1.00 0.00 N ATOM 71 CA HIS A 5 55.860 40.762 -11.781 1.00 0.00 C ATOM 72 C HIS A 5 55.188 39.443 -11.313 1.00 0.00 C ATOM 73 O HIS A 5 54.312 38.921 -12.014 1.00 0.00 O ATOM 74 CB HIS A 5 54.856 41.935 -11.892 1.00 0.00 C ATOM 75 CG HIS A 5 54.390 42.503 -10.557 1.00 0.00 C ATOM 76 ND1 HIS A 5 53.248 42.091 -9.892 1.00 0.00 N ATOM 77 CD2 HIS A 5 55.049 43.505 -9.827 1.00 0.00 C ATOM 78 CE1 HIS A 5 53.316 42.900 -8.789 1.00 0.00 C ATOM 79 NE2 HIS A 5 54.358 43.781 -8.660 1.00 0.00 N ATOM 0 H HIS A 5 55.780 40.639 -13.885 1.00 0.00 H new ATOM 0 HA HIS A 5 56.611 41.048 -11.045 1.00 0.00 H new ATOM 0 HB2 HIS A 5 55.316 42.736 -12.471 1.00 0.00 H new ATOM 0 HB3 HIS A 5 53.984 41.597 -12.452 1.00 0.00 H new ATOM 0 HD2 HIS A 5 55.964 43.991 -10.132 1.00 0.00 H new ATOM 0 HE1 HIS A 5 52.554 42.844 -8.026 1.00 0.00 H new ATOM 0 HE2 HIS A 5 54.565 44.449 -7.917 1.00 0.00 H new ATOM 88 N LEU A 6 55.606 38.947 -10.131 1.00 0.00 N ATOM 89 CA LEU A 6 55.082 37.698 -9.519 1.00 0.00 C ATOM 90 C LEU A 6 54.760 38.017 -8.036 1.00 0.00 C ATOM 91 O LEU A 6 55.685 38.130 -7.223 1.00 0.00 O ATOM 92 CB LEU A 6 56.026 36.470 -9.747 1.00 0.00 C ATOM 93 CG LEU A 6 57.484 36.360 -9.151 1.00 0.00 C ATOM 94 CD1 LEU A 6 57.992 34.896 -9.141 1.00 0.00 C ATOM 95 CD2 LEU A 6 58.530 37.264 -9.855 1.00 0.00 C ATOM 0 H LEU A 6 56.323 39.402 -9.566 1.00 0.00 H new ATOM 0 HA LEU A 6 54.163 37.376 -10.009 1.00 0.00 H new ATOM 0 HB2 LEU A 6 55.483 35.596 -9.388 1.00 0.00 H new ATOM 0 HB3 LEU A 6 56.128 36.360 -10.827 1.00 0.00 H new ATOM 0 HG LEU A 6 57.386 36.723 -8.128 1.00 0.00 H new ATOM 0 HD11 LEU A 6 58.998 34.863 -8.724 1.00 0.00 H new ATOM 0 HD12 LEU A 6 57.326 34.284 -8.532 1.00 0.00 H new ATOM 0 HD13 LEU A 6 58.009 34.510 -10.160 1.00 0.00 H new ATOM 0 HD21 LEU A 6 59.504 37.128 -9.385 1.00 0.00 H new ATOM 0 HD22 LEU A 6 58.595 36.993 -10.909 1.00 0.00 H new ATOM 0 HD23 LEU A 6 58.227 38.307 -9.767 1.00 0.00 H new ATOM 107 N SER A 7 53.457 38.190 -7.724 1.00 0.00 N ATOM 108 CA SER A 7 52.959 38.499 -6.359 1.00 0.00 C ATOM 109 C SER A 7 51.779 37.546 -6.049 1.00 0.00 C ATOM 110 O SER A 7 50.820 37.477 -6.829 1.00 0.00 O ATOM 111 CB SER A 7 52.504 39.963 -6.311 1.00 0.00 C ATOM 112 OG SER A 7 52.070 40.298 -5.000 1.00 0.00 O ATOM 0 H SER A 7 52.712 38.119 -8.417 1.00 0.00 H new ATOM 0 HA SER A 7 53.743 38.357 -5.615 1.00 0.00 H new ATOM 0 HB2 SER A 7 53.324 40.616 -6.609 1.00 0.00 H new ATOM 0 HB3 SER A 7 51.694 40.123 -7.022 1.00 0.00 H new ATOM 0 HG SER A 7 51.092 40.251 -4.957 1.00 0.00 H new ATOM 118 N GLY A 8 51.880 36.831 -4.913 1.00 0.00 N ATOM 119 CA GLY A 8 50.854 35.862 -4.458 1.00 0.00 C ATOM 120 C GLY A 8 49.722 36.476 -3.621 1.00 0.00 C ATOM 121 O GLY A 8 48.609 36.630 -4.134 1.00 0.00 O ATOM 0 H GLY A 8 52.676 36.906 -4.280 1.00 0.00 H new ATOM 0 HA2 GLY A 8 50.420 35.376 -5.331 1.00 0.00 H new ATOM 0 HA3 GLY A 8 51.342 35.085 -3.870 1.00 0.00 H new ATOM 125 N SER A 9 50.031 36.809 -2.351 1.00 0.00 N ATOM 126 CA SER A 9 49.075 37.393 -1.363 1.00 0.00 C ATOM 127 C SER A 9 48.125 38.566 -1.734 1.00 0.00 C ATOM 128 O SER A 9 47.052 38.614 -1.123 1.00 0.00 O ATOM 129 CB SER A 9 49.869 37.768 -0.102 1.00 0.00 C ATOM 130 OG SER A 9 50.758 38.840 -0.386 1.00 0.00 O ATOM 0 H SER A 9 50.967 36.681 -1.967 1.00 0.00 H new ATOM 0 HA SER A 9 48.350 36.586 -1.257 1.00 0.00 H new ATOM 0 HB2 SER A 9 49.185 38.055 0.696 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.430 36.904 0.254 1.00 0.00 H new ATOM 0 HG SER A 9 51.258 39.073 0.424 1.00 0.00 H new ATOM 136 N HIS A 10 48.473 39.479 -2.679 1.00 0.00 N ATOM 137 CA HIS A 10 47.608 40.644 -3.081 1.00 0.00 C ATOM 138 C HIS A 10 46.082 40.366 -3.338 1.00 0.00 C ATOM 139 O HIS A 10 45.249 41.072 -2.754 1.00 0.00 O ATOM 140 CB HIS A 10 48.299 41.466 -4.207 1.00 0.00 C ATOM 141 CG HIS A 10 48.335 40.858 -5.613 1.00 0.00 C ATOM 142 ND1 HIS A 10 49.125 39.786 -5.993 1.00 0.00 N ATOM 143 CD2 HIS A 10 47.557 41.297 -6.700 1.00 0.00 C ATOM 144 CE1 HIS A 10 48.750 39.670 -7.306 1.00 0.00 C ATOM 145 NE2 HIS A 10 47.818 40.531 -7.821 1.00 0.00 N ATOM 0 H HIS A 10 49.356 39.437 -3.188 1.00 0.00 H new ATOM 0 HA HIS A 10 47.538 41.256 -2.182 1.00 0.00 H new ATOM 0 HB2 HIS A 10 47.799 42.432 -4.272 1.00 0.00 H new ATOM 0 HB3 HIS A 10 49.326 41.659 -3.899 1.00 0.00 H new ATOM 0 HD2 HIS A 10 46.855 42.117 -6.664 1.00 0.00 H new ATOM 0 HE1 HIS A 10 49.187 38.905 -7.930 1.00 0.00 H new ATOM 0 HE2 HIS A 10 47.428 40.590 -8.762 1.00 0.00 H new ATOM 154 N LEU A 11 45.747 39.315 -4.139 1.00 0.00 N ATOM 155 CA LEU A 11 44.348 38.900 -4.459 1.00 0.00 C ATOM 156 C LEU A 11 43.611 38.420 -3.161 1.00 0.00 C ATOM 157 O LEU A 11 42.854 39.232 -2.633 1.00 0.00 O ATOM 158 CB LEU A 11 44.402 37.920 -5.713 1.00 0.00 C ATOM 159 CG LEU A 11 43.243 36.895 -6.019 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.917 37.560 -6.475 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.669 35.827 -7.058 1.00 0.00 C ATOM 0 H LEU A 11 46.448 38.725 -4.586 1.00 0.00 H new ATOM 0 HA LEU A 11 43.710 39.722 -4.784 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.510 38.547 -6.598 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.320 37.339 -5.620 1.00 0.00 H new ATOM 0 HG LEU A 11 43.050 36.411 -5.062 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.170 36.789 -6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.557 38.228 -5.693 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.091 38.130 -7.387 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.840 35.143 -7.238 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.944 36.317 -7.992 1.00 0.00 H new ATOM 0 HD23 LEU A 11 44.524 35.269 -6.676 1.00 0.00 H new ATOM 173 N VAL A 12 43.938 37.230 -2.603 1.00 0.00 N ATOM 174 CA VAL A 12 43.330 36.648 -1.353 1.00 0.00 C ATOM 175 C VAL A 12 43.301 37.570 -0.094 1.00 0.00 C ATOM 176 O VAL A 12 42.466 37.310 0.777 1.00 0.00 O ATOM 177 CB VAL A 12 43.832 35.151 -1.195 1.00 0.00 C ATOM 178 CG1 VAL A 12 45.282 34.946 -0.681 1.00 0.00 C ATOM 179 CG2 VAL A 12 42.847 34.236 -0.430 1.00 0.00 C ATOM 0 H VAL A 12 44.649 36.622 -3.010 1.00 0.00 H new ATOM 0 HA VAL A 12 42.248 36.596 -1.471 1.00 0.00 H new ATOM 0 HB VAL A 12 43.859 34.835 -2.238 1.00 0.00 H new ATOM 0 HG11 VAL A 12 45.499 33.880 -0.619 1.00 0.00 H new ATOM 0 HG12 VAL A 12 45.982 35.419 -1.369 1.00 0.00 H new ATOM 0 HG13 VAL A 12 45.385 35.395 0.307 1.00 0.00 H new ATOM 0 HG21 VAL A 12 43.261 33.230 -0.364 1.00 0.00 H new ATOM 0 HG22 VAL A 12 42.689 34.630 0.574 1.00 0.00 H new ATOM 0 HG23 VAL A 12 41.895 34.202 -0.960 1.00 0.00 H new ATOM 189 N GLU A 13 44.228 38.551 0.049 1.00 0.00 N ATOM 190 CA GLU A 13 44.176 39.549 1.158 1.00 0.00 C ATOM 191 C GLU A 13 43.032 40.568 0.798 1.00 0.00 C ATOM 192 O GLU A 13 42.011 40.437 1.457 1.00 0.00 O ATOM 193 CB GLU A 13 45.521 40.241 1.522 1.00 0.00 C ATOM 194 CG GLU A 13 46.616 39.365 2.161 1.00 0.00 C ATOM 195 CD GLU A 13 47.872 40.170 2.460 1.00 0.00 C ATOM 196 OE1 GLU A 13 48.790 40.318 1.655 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.849 40.703 3.722 1.00 0.00 O ATOM 0 H GLU A 13 45.018 38.675 -0.584 1.00 0.00 H new ATOM 0 HA GLU A 13 43.959 39.017 2.084 1.00 0.00 H new ATOM 0 HB2 GLU A 13 45.930 40.683 0.613 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.304 41.062 2.206 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.238 38.923 3.083 1.00 0.00 H new ATOM 0 HG3 GLU A 13 46.862 38.541 1.490 1.00 0.00 H new ATOM 205 N ALA A 14 43.037 41.336 -0.329 1.00 0.00 N ATOM 206 CA ALA A 14 41.984 42.345 -0.702 1.00 0.00 C ATOM 207 C ALA A 14 40.463 42.135 -0.408 1.00 0.00 C ATOM 208 O ALA A 14 39.807 43.125 -0.066 1.00 0.00 O ATOM 209 CB ALA A 14 42.127 42.411 -2.247 1.00 0.00 C ATOM 0 H ALA A 14 43.784 41.275 -1.021 1.00 0.00 H new ATOM 0 HA ALA A 14 42.189 43.208 -0.069 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.405 43.122 -2.649 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.136 42.733 -2.506 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.941 41.425 -2.672 1.00 0.00 H new ATOM 215 N LEU A 15 39.929 40.907 -0.529 1.00 0.00 N ATOM 216 CA LEU A 15 38.487 40.572 -0.294 1.00 0.00 C ATOM 217 C LEU A 15 37.962 40.514 1.144 1.00 0.00 C ATOM 218 O LEU A 15 36.793 40.829 1.399 1.00 0.00 O ATOM 219 CB LEU A 15 38.088 39.262 -1.099 1.00 0.00 C ATOM 220 CG LEU A 15 38.944 37.942 -1.210 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.041 38.105 -2.285 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.534 37.440 0.138 1.00 0.00 C ATOM 0 H LEU A 15 40.486 40.095 -0.797 1.00 0.00 H new ATOM 0 HA LEU A 15 37.977 41.457 -0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.123 38.953 -0.698 1.00 0.00 H new ATOM 0 HB3 LEU A 15 37.917 39.588 -2.125 1.00 0.00 H new ATOM 0 HG LEU A 15 38.252 37.158 -1.516 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.625 37.187 -2.351 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.577 38.311 -3.250 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.696 38.933 -2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.107 36.529 -0.033 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.187 38.206 0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.723 37.233 0.836 1.00 0.00 H new ATOM 234 N TYR A 16 38.850 40.133 2.046 1.00 0.00 N ATOM 235 CA TYR A 16 38.662 40.067 3.513 1.00 0.00 C ATOM 236 C TYR A 16 37.843 41.196 4.276 1.00 0.00 C ATOM 237 O TYR A 16 37.227 40.924 5.310 1.00 0.00 O ATOM 238 CB TYR A 16 40.190 40.046 3.877 1.00 0.00 C ATOM 239 CG TYR A 16 41.052 41.383 3.946 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.939 42.457 3.048 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.092 41.417 4.855 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.800 43.534 3.119 1.00 0.00 C ATOM 243 CE2 TYR A 16 42.954 42.493 4.926 1.00 0.00 C ATOM 244 CZ TYR A 16 42.805 43.555 4.061 1.00 0.00 C ATOM 245 OH TYR A 16 43.665 44.619 4.125 1.00 0.00 O ATOM 0 H TYR A 16 39.787 39.839 1.771 1.00 0.00 H new ATOM 0 HA TYR A 16 38.015 39.246 3.822 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.276 39.564 4.851 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.678 39.393 3.154 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.168 42.440 2.292 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.234 40.582 5.526 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.685 44.362 2.435 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.746 42.502 5.660 1.00 0.00 H new ATOM 0 HH TYR A 16 44.312 44.473 4.846 1.00 0.00 H new ATOM 255 N LEU A 17 37.889 42.425 3.723 1.00 0.00 N ATOM 256 CA LEU A 17 37.273 43.671 4.215 1.00 0.00 C ATOM 257 C LEU A 17 35.756 43.793 3.873 1.00 0.00 C ATOM 258 O LEU A 17 34.973 44.004 4.805 1.00 0.00 O ATOM 259 CB LEU A 17 38.243 44.826 3.700 1.00 0.00 C ATOM 260 CG LEU A 17 38.772 45.886 4.734 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.838 45.327 5.726 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.353 47.131 4.018 1.00 0.00 C ATOM 0 H LEU A 17 38.398 42.583 2.853 1.00 0.00 H new ATOM 0 HA LEU A 17 37.206 43.723 5.302 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.110 44.350 3.242 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.722 45.367 2.910 1.00 0.00 H new ATOM 0 HG LEU A 17 37.896 46.164 5.321 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.153 46.119 6.406 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.407 44.506 6.299 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.701 44.965 5.167 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.710 47.844 4.761 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.182 46.829 3.378 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.577 47.597 3.411 1.00 0.00 H new ATOM 274 N VAL A 18 35.349 43.664 2.580 1.00 0.00 N ATOM 275 CA VAL A 18 33.917 43.737 2.115 1.00 0.00 C ATOM 276 C VAL A 18 33.234 42.335 2.389 1.00 0.00 C ATOM 277 O VAL A 18 32.225 42.335 3.102 1.00 0.00 O ATOM 278 CB VAL A 18 33.775 44.342 0.648 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.322 44.375 0.077 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.369 45.776 0.461 1.00 0.00 C ATOM 0 H VAL A 18 36.006 43.504 1.816 1.00 0.00 H new ATOM 0 HA VAL A 18 33.351 44.467 2.694 1.00 0.00 H new ATOM 0 HB VAL A 18 34.370 43.622 0.086 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.334 44.804 -0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 18 31.925 43.361 0.032 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.690 44.983 0.724 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.223 46.099 -0.570 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.864 46.470 1.133 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.435 45.761 0.689 1.00 0.00 H new ATOM 290 N SER A 19 33.753 41.202 1.838 1.00 0.00 N ATOM 291 CA SER A 19 33.176 39.841 2.035 1.00 0.00 C ATOM 292 C SER A 19 33.202 39.250 3.484 1.00 0.00 C ATOM 293 O SER A 19 32.176 38.675 3.864 1.00 0.00 O ATOM 294 CB SER A 19 33.815 38.889 1.005 1.00 0.00 C ATOM 295 OG SER A 19 33.167 37.623 1.033 1.00 0.00 O ATOM 0 H SER A 19 34.583 41.207 1.245 1.00 0.00 H new ATOM 0 HA SER A 19 32.104 39.949 1.871 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.742 39.320 0.007 1.00 0.00 H new ATOM 0 HB3 SER A 19 34.876 38.767 1.222 1.00 0.00 H new ATOM 0 HG SER A 19 33.546 37.078 1.754 1.00 0.00 H new ATOM 301 N GLY A 20 34.312 39.379 4.257 1.00 0.00 N ATOM 302 CA GLY A 20 34.415 38.852 5.637 1.00 0.00 C ATOM 303 C GLY A 20 34.995 37.429 5.629 1.00 0.00 C ATOM 304 O GLY A 20 34.450 36.556 4.944 1.00 0.00 O ATOM 0 H GLY A 20 35.158 39.851 3.938 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.049 39.506 6.236 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.431 38.847 6.105 1.00 0.00 H new ATOM 308 N GLU A 21 36.058 37.203 6.435 1.00 0.00 N ATOM 309 CA GLU A 21 36.781 35.885 6.569 1.00 0.00 C ATOM 310 C GLU A 21 35.932 34.566 6.582 1.00 0.00 C ATOM 311 O GLU A 21 36.400 33.583 5.998 1.00 0.00 O ATOM 312 CB GLU A 21 37.768 35.909 7.786 1.00 0.00 C ATOM 313 CG GLU A 21 39.049 36.780 7.706 1.00 0.00 C ATOM 314 CD GLU A 21 40.155 36.212 6.816 1.00 0.00 C ATOM 315 OE1 GLU A 21 40.331 36.559 5.649 1.00 0.00 O ATOM 316 OE2 GLU A 21 40.914 35.281 7.474 1.00 0.00 O ATOM 0 H GLU A 21 36.456 37.933 7.026 1.00 0.00 H new ATOM 0 HA GLU A 21 37.313 35.820 5.620 1.00 0.00 H new ATOM 0 HB2 GLU A 21 37.204 36.236 8.659 1.00 0.00 H new ATOM 0 HB3 GLU A 21 38.081 34.882 7.974 1.00 0.00 H new ATOM 0 HG2 GLU A 21 38.777 37.769 7.337 1.00 0.00 H new ATOM 0 HG3 GLU A 21 39.445 36.913 8.713 1.00 0.00 H new ATOM 324 N ARG A 22 34.736 34.557 7.221 1.00 0.00 N ATOM 325 CA ARG A 22 33.824 33.367 7.276 1.00 0.00 C ATOM 326 C ARG A 22 33.087 33.069 5.922 1.00 0.00 C ATOM 327 O ARG A 22 32.966 31.879 5.611 1.00 0.00 O ATOM 328 CB ARG A 22 32.805 33.470 8.457 1.00 0.00 C ATOM 329 CG ARG A 22 33.362 33.268 9.891 1.00 0.00 C ATOM 330 CD ARG A 22 32.313 33.420 11.002 1.00 0.00 C ATOM 331 NE ARG A 22 32.940 33.202 12.335 1.00 0.00 N ATOM 332 CZ ARG A 22 33.289 34.157 13.237 1.00 0.00 C ATOM 333 NH1 ARG A 22 33.131 35.480 13.087 1.00 0.00 N ATOM 334 NH2 ARG A 22 33.834 33.744 14.366 1.00 0.00 N ATOM 0 H ARG A 22 34.369 35.370 7.715 1.00 0.00 H new ATOM 0 HA ARG A 22 34.478 32.514 7.459 1.00 0.00 H new ATOM 0 HB2 ARG A 22 32.334 34.452 8.412 1.00 0.00 H new ATOM 0 HB3 ARG A 22 32.020 32.732 8.292 1.00 0.00 H new ATOM 0 HG2 ARG A 22 33.806 32.275 9.960 1.00 0.00 H new ATOM 0 HG3 ARG A 22 34.163 33.987 10.062 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.869 34.415 10.959 1.00 0.00 H new ATOM 0 HD3 ARG A 22 31.506 32.704 10.850 1.00 0.00 H new ATOM 0 HE ARG A 22 33.127 32.235 12.599 1.00 0.00 H new ATOM 0 HH11 ARG A 22 32.714 35.850 12.233 1.00 0.00 H new ATOM 0 HH12 ARG A 22 33.427 36.116 13.827 1.00 0.00 H new ATOM 0 HH21 ARG A 22 33.976 32.747 14.529 1.00 0.00 H new ATOM 0 HH22 ARG A 22 34.113 34.422 15.075 1.00 0.00 H new ATOM 348 N GLY A 23 32.599 34.088 5.163 1.00 0.00 N ATOM 349 CA GLY A 23 31.900 33.886 3.876 1.00 0.00 C ATOM 350 C GLY A 23 32.869 34.150 2.723 1.00 0.00 C ATOM 351 O GLY A 23 32.982 35.303 2.292 1.00 0.00 O ATOM 0 H GLY A 23 32.682 35.069 5.431 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.514 32.868 3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 23 31.043 34.556 3.806 1.00 0.00 H new ATOM 355 N PHE A 24 33.546 33.082 2.253 1.00 0.00 N ATOM 356 CA PHE A 24 34.531 33.153 1.144 1.00 0.00 C ATOM 357 C PHE A 24 33.769 32.798 -0.164 1.00 0.00 C ATOM 358 O PHE A 24 33.511 31.619 -0.444 1.00 0.00 O ATOM 359 CB PHE A 24 35.724 32.215 1.477 1.00 0.00 C ATOM 360 CG PHE A 24 36.937 32.347 0.529 1.00 0.00 C ATOM 361 CD1 PHE A 24 37.954 33.259 0.796 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.033 31.547 -0.606 1.00 0.00 C ATOM 363 CE1 PHE A 24 39.036 33.368 -0.054 1.00 0.00 C ATOM 364 CE2 PHE A 24 38.119 31.662 -1.451 1.00 0.00 C ATOM 365 CZ PHE A 24 39.120 32.571 -1.177 1.00 0.00 C ATOM 0 H PHE A 24 33.428 32.142 2.630 1.00 0.00 H new ATOM 0 HA PHE A 24 34.965 34.144 1.009 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.054 32.418 2.496 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.374 31.183 1.454 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.896 33.885 1.674 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.254 30.832 -0.827 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.820 34.080 0.161 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.185 31.038 -2.330 1.00 0.00 H new ATOM 0 HZ PHE A 24 39.968 32.659 -1.840 1.00 0.00 H new ATOM 375 N PHE A 25 33.386 33.852 -0.917 1.00 0.00 N ATOM 376 CA PHE A 25 32.648 33.737 -2.206 1.00 0.00 C ATOM 377 C PHE A 25 33.202 34.861 -3.117 1.00 0.00 C ATOM 378 O PHE A 25 33.108 36.045 -2.763 1.00 0.00 O ATOM 379 CB PHE A 25 31.112 33.886 -2.028 1.00 0.00 C ATOM 380 CG PHE A 25 30.418 32.693 -1.332 1.00 0.00 C ATOM 381 CD1 PHE A 25 29.939 31.616 -2.072 1.00 0.00 C ATOM 382 CD2 PHE A 25 30.259 32.683 0.050 1.00 0.00 C ATOM 383 CE1 PHE A 25 29.318 30.556 -1.441 1.00 0.00 C ATOM 384 CE2 PHE A 25 29.636 31.620 0.674 1.00 0.00 C ATOM 385 CZ PHE A 25 29.166 30.558 -0.070 1.00 0.00 C ATOM 0 H PHE A 25 33.579 34.817 -0.650 1.00 0.00 H new ATOM 0 HA PHE A 25 32.798 32.747 -2.638 1.00 0.00 H new ATOM 0 HB2 PHE A 25 30.914 34.789 -1.451 1.00 0.00 H new ATOM 0 HB3 PHE A 25 30.659 34.029 -3.009 1.00 0.00 H new ATOM 0 HD1 PHE A 25 30.054 31.609 -3.146 1.00 0.00 H new ATOM 0 HD2 PHE A 25 30.625 33.511 0.638 1.00 0.00 H new ATOM 0 HE1 PHE A 25 28.950 29.723 -2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 25 29.517 31.620 1.747 1.00 0.00 H new ATOM 0 HZ PHE A 25 28.679 29.728 0.421 1.00 0.00 H new ATOM 395 N TYR A 26 33.775 34.469 -4.275 1.00 0.00 N ATOM 396 CA TYR A 26 34.360 35.406 -5.268 1.00 0.00 C ATOM 397 C TYR A 26 33.283 35.611 -6.364 1.00 0.00 C ATOM 398 O TYR A 26 32.925 34.652 -7.059 1.00 0.00 O ATOM 399 CB TYR A 26 35.683 34.808 -5.810 1.00 0.00 C ATOM 400 CG TYR A 26 36.537 35.778 -6.659 1.00 0.00 C ATOM 401 CD1 TYR A 26 37.489 36.599 -6.062 1.00 0.00 C ATOM 402 CD2 TYR A 26 36.368 35.838 -8.039 1.00 0.00 C ATOM 403 CE1 TYR A 26 38.251 37.458 -6.829 1.00 0.00 C ATOM 404 CE2 TYR A 26 37.135 36.699 -8.799 1.00 0.00 C ATOM 405 CZ TYR A 26 38.075 37.508 -8.195 1.00 0.00 C ATOM 406 OH TYR A 26 38.834 38.361 -8.952 1.00 0.00 O ATOM 0 H TYR A 26 33.847 33.490 -4.552 1.00 0.00 H new ATOM 0 HA TYR A 26 34.618 36.376 -4.842 1.00 0.00 H new ATOM 0 HB2 TYR A 26 36.281 34.464 -4.967 1.00 0.00 H new ATOM 0 HB3 TYR A 26 35.448 33.931 -6.413 1.00 0.00 H new ATOM 0 HD1 TYR A 26 37.633 36.564 -4.992 1.00 0.00 H new ATOM 0 HD2 TYR A 26 35.633 35.208 -8.518 1.00 0.00 H new ATOM 0 HE1 TYR A 26 38.987 38.092 -6.357 1.00 0.00 H new ATOM 0 HE2 TYR A 26 36.998 36.739 -9.870 1.00 0.00 H new ATOM 0 HH TYR A 26 38.585 38.271 -9.895 1.00 0.00 H new ATOM 416 N THR A 27 32.775 36.857 -6.479 1.00 0.00 N ATOM 417 CA THR A 27 31.734 37.251 -7.471 1.00 0.00 C ATOM 418 C THR A 27 32.224 38.645 -8.049 1.00 0.00 C ATOM 419 O THR A 27 32.195 39.571 -7.226 1.00 0.00 O ATOM 420 CB THR A 27 30.313 37.256 -6.817 1.00 0.00 C ATOM 421 OG1 THR A 27 30.090 36.028 -6.132 1.00 0.00 O ATOM 422 CG2 THR A 27 29.123 37.427 -7.779 1.00 0.00 C ATOM 0 H THR A 27 33.074 37.629 -5.884 1.00 0.00 H new ATOM 0 HA THR A 27 31.621 36.545 -8.294 1.00 0.00 H new ATOM 0 HB THR A 27 30.337 38.130 -6.166 1.00 0.00 H new ATOM 0 HG1 THR A 27 29.199 36.038 -5.724 1.00 0.00 H new ATOM 0 HG21 THR A 27 28.192 37.415 -7.212 1.00 0.00 H new ATOM 0 HG22 THR A 27 29.215 38.377 -8.306 1.00 0.00 H new ATOM 0 HG23 THR A 27 29.119 36.610 -8.501 1.00 0.00 H new ATOM 430 N PRO A 28 32.643 38.909 -9.353 1.00 0.00 N ATOM 431 CA PRO A 28 33.123 40.254 -9.785 1.00 0.00 C ATOM 432 C PRO A 28 31.971 41.286 -9.972 1.00 0.00 C ATOM 433 O PRO A 28 30.897 40.928 -10.466 1.00 0.00 O ATOM 434 CB PRO A 28 33.900 39.966 -11.082 1.00 0.00 C ATOM 435 CG PRO A 28 33.303 38.686 -11.664 1.00 0.00 C ATOM 436 CD PRO A 28 32.881 37.902 -10.427 1.00 0.00 C ATOM 0 HA PRO A 28 33.747 40.732 -9.030 1.00 0.00 H new ATOM 0 HB2 PRO A 28 33.805 40.794 -11.784 1.00 0.00 H new ATOM 0 HB3 PRO A 28 34.964 39.842 -10.879 1.00 0.00 H new ATOM 0 HG2 PRO A 28 32.455 38.898 -12.315 1.00 0.00 H new ATOM 0 HG3 PRO A 28 34.032 38.136 -12.259 1.00 0.00 H new ATOM 0 HD2 PRO A 28 31.979 37.323 -10.623 1.00 0.00 H new ATOM 0 HD3 PRO A 28 33.656 37.195 -10.132 1.00 0.00 H new ATOM 444 N LYS A 29 32.233 42.567 -9.594 1.00 0.00 N ATOM 445 CA LYS A 29 31.294 43.742 -9.671 1.00 0.00 C ATOM 446 C LYS A 29 29.996 43.518 -8.826 1.00 0.00 C ATOM 447 O LYS A 29 29.416 42.428 -8.893 1.00 0.00 O ATOM 448 CB LYS A 29 30.992 44.211 -11.137 1.00 0.00 C ATOM 449 CG LYS A 29 30.516 45.678 -11.338 1.00 0.00 C ATOM 450 CD LYS A 29 30.193 46.120 -12.792 1.00 0.00 C ATOM 451 CE LYS A 29 31.366 46.540 -13.714 1.00 0.00 C ATOM 452 NZ LYS A 29 31.909 47.881 -13.418 1.00 0.00 N ATOM 0 H LYS A 29 33.141 42.830 -9.210 1.00 0.00 H new ATOM 0 HA LYS A 29 31.826 44.575 -9.212 1.00 0.00 H new ATOM 0 HB2 LYS A 29 31.896 44.066 -11.729 1.00 0.00 H new ATOM 0 HB3 LYS A 29 30.230 43.550 -11.551 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.624 45.831 -10.731 1.00 0.00 H new ATOM 0 HG3 LYS A 29 31.287 46.341 -10.945 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.666 45.299 -13.279 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.498 46.958 -12.737 1.00 0.00 H new ATOM 0 HE2 LYS A 29 32.167 45.806 -13.624 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.028 46.516 -14.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.688 48.092 -14.073 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.159 48.592 -13.532 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.263 47.904 -12.440 1.00 0.00 H new ATOM 466 N ALA A 30 29.576 44.555 -8.070 1.00 0.00 N ATOM 467 CA ALA A 30 28.369 44.518 -7.210 1.00 0.00 C ATOM 468 C ALA A 30 27.486 45.731 -7.505 1.00 0.00 C ATOM 469 O ALA A 30 26.282 45.528 -7.773 1.00 0.00 O ATOM 470 CB ALA A 30 28.795 44.509 -5.741 1.00 0.00 C ATOM 471 OXT ALA A 30 27.975 46.883 -7.472 1.00 0.00 O ATOM 0 H ALA A 30 30.067 45.448 -8.038 1.00 0.00 H new ATOM 0 HA ALA A 30 27.796 43.614 -7.418 1.00 0.00 H new ATOM 0 HB1 ALA A 30 27.910 44.482 -5.106 1.00 0.00 H new ATOM 0 HB2 ALA A 30 29.409 43.630 -5.546 1.00 0.00 H new ATOM 0 HB3 ALA A 30 29.370 45.409 -5.523 1.00 0.00 H new TER 477 ALA A 30