USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 333 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 47 THR OG1 : rot 152:sc= -0.964 USER MOD Set 1.2: A 53 SER OG : rot -69:sc= 0.236 USER MOD Set 1.3: A 61 GLN : amide:sc= -2.11 K(o=-2.8,f=-7.7) USER MOD Single : A 38 GLN : amide:sc= 0.9 K(o=0.9,f=0) USER MOD Single : A 55 ASN : amide:sc= 0.787 K(o=0.79,f=0) USER MOD Single : A 57 SER OG : rot -144:sc= 0.405 USER MOD Single : A 65 SER OG : rot -100:sc= -0.274! USER MOD Single : A 72 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.00032) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 37 34.295 -4.927 -16.196 1.00 0.00 N ATOM 2 CA LEU A 37 35.510 -4.964 -15.318 1.00 0.00 C ATOM 3 C LEU A 37 35.359 -3.929 -14.183 1.00 0.00 C ATOM 4 O LEU A 37 35.305 -2.733 -14.435 1.00 0.00 O ATOM 5 CB LEU A 37 36.761 -4.646 -16.161 1.00 0.00 C ATOM 6 CG LEU A 37 38.034 -4.992 -15.374 1.00 0.00 C ATOM 7 CD1 LEU A 37 38.328 -6.490 -15.503 1.00 0.00 C ATOM 8 CD2 LEU A 37 39.213 -4.195 -15.941 1.00 0.00 C ATOM 0 HA LEU A 37 35.616 -5.957 -14.881 1.00 0.00 H new ATOM 0 HB2 LEU A 37 36.735 -5.213 -17.092 1.00 0.00 H new ATOM 0 HB3 LEU A 37 36.768 -3.590 -16.431 1.00 0.00 H new ATOM 0 HG LEU A 37 37.890 -4.740 -14.324 1.00 0.00 H new ATOM 0 HD11 LEU A 37 39.232 -6.733 -14.944 1.00 0.00 H new ATOM 0 HD12 LEU A 37 37.490 -7.061 -15.104 1.00 0.00 H new ATOM 0 HD13 LEU A 37 38.472 -6.743 -16.553 1.00 0.00 H new ATOM 0 HD21 LEU A 37 40.118 -4.438 -15.384 1.00 0.00 H new ATOM 0 HD22 LEU A 37 39.353 -4.450 -16.991 1.00 0.00 H new ATOM 0 HD23 LEU A 37 39.008 -3.128 -15.851 1.00 0.00 H new ATOM 22 N GLN A 38 35.274 -4.389 -12.942 1.00 0.00 N ATOM 23 CA GLN A 38 35.112 -3.447 -11.777 1.00 0.00 C ATOM 24 C GLN A 38 35.230 -4.233 -10.446 1.00 0.00 C ATOM 25 O GLN A 38 34.234 -4.644 -9.862 1.00 0.00 O ATOM 26 CB GLN A 38 33.734 -2.753 -11.878 1.00 0.00 C ATOM 27 CG GLN A 38 33.919 -1.240 -12.075 1.00 0.00 C ATOM 28 CD GLN A 38 32.899 -0.721 -13.094 1.00 0.00 C ATOM 29 OE1 GLN A 38 31.988 0.000 -12.745 1.00 0.00 O ATOM 30 NE2 GLN A 38 33.011 -1.056 -14.347 1.00 0.00 N ATOM 0 H GLN A 38 35.310 -5.377 -12.691 1.00 0.00 H new ATOM 0 HA GLN A 38 35.896 -2.690 -11.799 1.00 0.00 H new ATOM 0 HB2 GLN A 38 33.168 -3.170 -12.711 1.00 0.00 H new ATOM 0 HB3 GLN A 38 33.156 -2.942 -10.974 1.00 0.00 H new ATOM 0 HG2 GLN A 38 33.793 -0.722 -11.124 1.00 0.00 H new ATOM 0 HG3 GLN A 38 34.931 -1.030 -12.421 1.00 0.00 H new ATOM 0 HE21 GLN A 38 33.775 -1.662 -14.647 1.00 0.00 H new ATOM 0 HE22 GLN A 38 32.335 -0.712 -15.029 1.00 0.00 H new ATOM 39 N ILE A 39 36.448 -4.454 -9.980 1.00 0.00 N ATOM 40 CA ILE A 39 36.667 -5.215 -8.702 1.00 0.00 C ATOM 41 C ILE A 39 36.454 -4.244 -7.513 1.00 0.00 C ATOM 42 O ILE A 39 35.332 -3.831 -7.289 1.00 0.00 O ATOM 43 CB ILE A 39 38.080 -5.849 -8.733 1.00 0.00 C ATOM 44 CG1 ILE A 39 38.297 -6.569 -10.089 1.00 0.00 C ATOM 45 CG2 ILE A 39 38.249 -6.835 -7.562 1.00 0.00 C ATOM 46 CD1 ILE A 39 37.323 -7.745 -10.266 1.00 0.00 C ATOM 0 H ILE A 39 37.303 -4.136 -10.437 1.00 0.00 H new ATOM 0 HA ILE A 39 35.956 -6.033 -8.586 1.00 0.00 H new ATOM 0 HB ILE A 39 38.828 -5.064 -8.627 1.00 0.00 H new ATOM 0 HG12 ILE A 39 38.163 -5.859 -10.905 1.00 0.00 H new ATOM 0 HG13 ILE A 39 39.323 -6.933 -10.149 1.00 0.00 H new ATOM 0 HG21 ILE A 39 39.247 -7.273 -7.596 1.00 0.00 H new ATOM 0 HG22 ILE A 39 38.117 -6.305 -6.618 1.00 0.00 H new ATOM 0 HG23 ILE A 39 37.503 -7.625 -7.641 1.00 0.00 H new ATOM 0 HD11 ILE A 39 37.504 -8.226 -11.227 1.00 0.00 H new ATOM 0 HD12 ILE A 39 37.476 -8.468 -9.464 1.00 0.00 H new ATOM 0 HD13 ILE A 39 36.298 -7.377 -10.232 1.00 0.00 H new ATOM 58 N ASP A 40 37.496 -3.857 -6.775 1.00 0.00 N ATOM 59 CA ASP A 40 37.342 -2.886 -5.611 1.00 0.00 C ATOM 60 C ASP A 40 36.529 -1.642 -6.019 1.00 0.00 C ATOM 61 O ASP A 40 35.828 -1.068 -5.201 1.00 0.00 O ATOM 62 CB ASP A 40 38.730 -2.452 -5.086 1.00 0.00 C ATOM 63 CG ASP A 40 39.611 -1.946 -6.237 1.00 0.00 C ATOM 64 OD1 ASP A 40 40.223 -2.773 -6.894 1.00 0.00 O ATOM 65 OD2 ASP A 40 39.658 -0.744 -6.440 1.00 0.00 O ATOM 0 H ASP A 40 38.452 -4.176 -6.932 1.00 0.00 H new ATOM 0 HA ASP A 40 36.801 -3.404 -4.819 1.00 0.00 H new ATOM 0 HB2 ASP A 40 38.613 -1.667 -4.339 1.00 0.00 H new ATOM 0 HB3 ASP A 40 39.217 -3.293 -4.591 1.00 0.00 H new ATOM 70 N ARG A 41 36.594 -1.256 -7.280 1.00 0.00 N ATOM 71 CA ARG A 41 35.825 -0.093 -7.821 1.00 0.00 C ATOM 72 C ARG A 41 34.323 -0.198 -7.450 1.00 0.00 C ATOM 73 O ARG A 41 33.683 0.817 -7.253 1.00 0.00 O ATOM 74 CB ARG A 41 35.941 -0.100 -9.357 1.00 0.00 C ATOM 75 CG ARG A 41 37.393 0.130 -9.817 1.00 0.00 C ATOM 76 CD ARG A 41 37.899 1.486 -9.316 1.00 0.00 C ATOM 77 NE ARG A 41 38.924 1.274 -8.232 1.00 0.00 N ATOM 78 CZ ARG A 41 39.673 2.261 -7.757 1.00 0.00 C ATOM 79 NH1 ARG A 41 39.658 3.461 -8.293 1.00 0.00 N ATOM 80 NH2 ARG A 41 40.452 2.029 -6.725 1.00 0.00 N ATOM 0 H ARG A 41 37.174 -1.723 -7.977 1.00 0.00 H new ATOM 0 HA ARG A 41 36.234 0.823 -7.394 1.00 0.00 H new ATOM 0 HB2 ARG A 41 35.582 -1.053 -9.745 1.00 0.00 H new ATOM 0 HB3 ARG A 41 35.299 0.676 -9.774 1.00 0.00 H new ATOM 0 HG2 ARG A 41 38.033 -0.667 -9.438 1.00 0.00 H new ATOM 0 HG3 ARG A 41 37.448 0.093 -10.905 1.00 0.00 H new ATOM 0 HD2 ARG A 41 38.337 2.049 -10.140 1.00 0.00 H new ATOM 0 HD3 ARG A 41 37.067 2.077 -8.933 1.00 0.00 H new ATOM 0 HE ARG A 41 39.047 0.337 -7.849 1.00 0.00 H new ATOM 0 HH11 ARG A 41 39.059 3.653 -9.096 1.00 0.00 H new ATOM 0 HH12 ARG A 41 40.245 4.200 -7.906 1.00 0.00 H new ATOM 0 HH21 ARG A 41 40.475 1.101 -6.301 1.00 0.00 H new ATOM 0 HH22 ARG A 41 41.034 2.776 -6.347 1.00 0.00 H new ATOM 94 N LEU A 42 33.769 -1.411 -7.341 1.00 0.00 N ATOM 95 CA LEU A 42 32.337 -1.588 -6.980 1.00 0.00 C ATOM 96 C LEU A 42 32.115 -1.125 -5.553 1.00 0.00 C ATOM 97 O LEU A 42 31.183 -0.408 -5.260 1.00 0.00 O ATOM 98 CB LEU A 42 32.062 -3.086 -7.155 1.00 0.00 C ATOM 99 CG LEU A 42 31.905 -3.904 -5.860 1.00 0.00 C ATOM 100 CD1 LEU A 42 30.908 -4.977 -6.162 1.00 0.00 C ATOM 101 CD2 LEU A 42 33.222 -4.594 -5.499 1.00 0.00 C ATOM 0 H LEU A 42 34.275 -2.283 -7.494 1.00 0.00 H new ATOM 0 HA LEU A 42 31.660 -1.001 -7.601 1.00 0.00 H new ATOM 0 HB2 LEU A 42 31.153 -3.201 -7.745 1.00 0.00 H new ATOM 0 HB3 LEU A 42 32.876 -3.518 -7.737 1.00 0.00 H new ATOM 0 HG LEU A 42 31.603 -3.255 -5.038 1.00 0.00 H new ATOM 0 HD11 LEU A 42 30.756 -5.592 -5.275 1.00 0.00 H new ATOM 0 HD12 LEU A 42 29.962 -4.522 -6.455 1.00 0.00 H new ATOM 0 HD13 LEU A 42 31.279 -5.600 -6.976 1.00 0.00 H new ATOM 0 HD21 LEU A 42 33.093 -5.168 -4.581 1.00 0.00 H new ATOM 0 HD22 LEU A 42 33.515 -5.264 -6.307 1.00 0.00 H new ATOM 0 HD23 LEU A 42 33.998 -3.843 -5.351 1.00 0.00 H new ATOM 113 N ILE A 43 32.991 -1.560 -4.689 1.00 0.00 N ATOM 114 CA ILE A 43 32.954 -1.212 -3.235 1.00 0.00 C ATOM 115 C ILE A 43 32.772 0.315 -3.088 1.00 0.00 C ATOM 116 O ILE A 43 31.870 0.780 -2.398 1.00 0.00 O ATOM 117 CB ILE A 43 34.302 -1.661 -2.606 1.00 0.00 C ATOM 118 CG1 ILE A 43 34.496 -3.179 -2.767 1.00 0.00 C ATOM 119 CG2 ILE A 43 34.332 -1.333 -1.126 1.00 0.00 C ATOM 120 CD1 ILE A 43 35.914 -3.573 -2.344 1.00 0.00 C ATOM 0 H ILE A 43 33.767 -2.171 -4.943 1.00 0.00 H new ATOM 0 HA ILE A 43 32.127 -1.711 -2.730 1.00 0.00 H new ATOM 0 HB ILE A 43 35.101 -1.128 -3.122 1.00 0.00 H new ATOM 0 HG12 ILE A 43 33.765 -3.714 -2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 43 34.323 -3.468 -3.804 1.00 0.00 H new ATOM 0 HG21 ILE A 43 35.283 -1.654 -0.701 1.00 0.00 H new ATOM 0 HG22 ILE A 43 34.218 -0.258 -0.989 1.00 0.00 H new ATOM 0 HG23 ILE A 43 33.516 -1.851 -0.622 1.00 0.00 H new ATOM 0 HD11 ILE A 43 36.043 -4.649 -2.461 1.00 0.00 H new ATOM 0 HD12 ILE A 43 36.638 -3.051 -2.969 1.00 0.00 H new ATOM 0 HD13 ILE A 43 36.071 -3.300 -1.301 1.00 0.00 H new ATOM 132 N ASP A 44 33.613 1.078 -3.761 1.00 0.00 N ATOM 133 CA ASP A 44 33.509 2.570 -3.702 1.00 0.00 C ATOM 134 C ASP A 44 32.373 3.092 -4.617 1.00 0.00 C ATOM 135 O ASP A 44 31.883 4.193 -4.423 1.00 0.00 O ATOM 136 CB ASP A 44 34.849 3.180 -4.124 1.00 0.00 C ATOM 137 CG ASP A 44 35.378 4.085 -3.008 1.00 0.00 C ATOM 138 OD1 ASP A 44 34.873 5.188 -2.879 1.00 0.00 O ATOM 139 OD2 ASP A 44 36.278 3.659 -2.301 1.00 0.00 O ATOM 0 H ASP A 44 34.368 0.724 -4.349 1.00 0.00 H new ATOM 0 HA ASP A 44 33.271 2.865 -2.680 1.00 0.00 H new ATOM 0 HB2 ASP A 44 35.569 2.389 -4.336 1.00 0.00 H new ATOM 0 HB3 ASP A 44 34.725 3.753 -5.043 1.00 0.00 H new ATOM 144 N ARG A 45 31.936 2.307 -5.581 1.00 0.00 N ATOM 145 CA ARG A 45 30.826 2.707 -6.482 1.00 0.00 C ATOM 146 C ARG A 45 29.531 2.617 -5.647 1.00 0.00 C ATOM 147 O ARG A 45 28.762 3.565 -5.574 1.00 0.00 O ATOM 148 CB ARG A 45 30.852 1.729 -7.702 1.00 0.00 C ATOM 149 CG ARG A 45 29.504 1.061 -7.981 1.00 0.00 C ATOM 150 CD ARG A 45 29.084 1.301 -9.437 1.00 0.00 C ATOM 151 NE ARG A 45 28.483 2.667 -9.571 1.00 0.00 N ATOM 152 CZ ARG A 45 29.201 3.727 -9.324 1.00 0.00 C ATOM 153 NH1 ARG A 45 30.126 4.089 -10.168 1.00 0.00 N ATOM 154 NH2 ARG A 45 28.991 4.415 -8.236 1.00 0.00 N ATOM 0 H ARG A 45 32.321 1.383 -5.777 1.00 0.00 H new ATOM 0 HA ARG A 45 30.905 3.721 -6.873 1.00 0.00 H new ATOM 0 HB2 ARG A 45 31.167 2.277 -8.590 1.00 0.00 H new ATOM 0 HB3 ARG A 45 31.600 0.957 -7.522 1.00 0.00 H new ATOM 0 HG2 ARG A 45 29.573 -0.009 -7.787 1.00 0.00 H new ATOM 0 HG3 ARG A 45 28.746 1.459 -7.306 1.00 0.00 H new ATOM 0 HD2 ARG A 45 29.948 1.207 -10.095 1.00 0.00 H new ATOM 0 HD3 ARG A 45 28.363 0.544 -9.747 1.00 0.00 H new ATOM 0 HE ARG A 45 27.509 2.768 -9.856 1.00 0.00 H new ATOM 0 HH11 ARG A 45 30.285 3.544 -11.016 1.00 0.00 H new ATOM 0 HH12 ARG A 45 30.691 4.917 -9.981 1.00 0.00 H new ATOM 0 HH21 ARG A 45 28.266 4.124 -7.580 1.00 0.00 H new ATOM 0 HH22 ARG A 45 29.552 5.244 -8.041 1.00 0.00 H new ATOM 168 N ILE A 46 29.318 1.475 -5.007 1.00 0.00 N ATOM 169 CA ILE A 46 28.128 1.257 -4.149 1.00 0.00 C ATOM 170 C ILE A 46 28.193 2.217 -2.956 1.00 0.00 C ATOM 171 O ILE A 46 27.201 2.829 -2.639 1.00 0.00 O ATOM 172 CB ILE A 46 28.104 -0.230 -3.716 1.00 0.00 C ATOM 173 CG1 ILE A 46 27.240 -0.997 -4.716 1.00 0.00 C ATOM 174 CG2 ILE A 46 27.501 -0.414 -2.321 1.00 0.00 C ATOM 175 CD1 ILE A 46 27.992 -1.167 -6.035 1.00 0.00 C ATOM 0 H ILE A 46 29.948 0.674 -5.057 1.00 0.00 H new ATOM 0 HA ILE A 46 27.202 1.465 -4.684 1.00 0.00 H new ATOM 0 HB ILE A 46 29.130 -0.597 -3.691 1.00 0.00 H new ATOM 0 HG12 ILE A 46 26.978 -1.974 -4.309 1.00 0.00 H new ATOM 0 HG13 ILE A 46 26.306 -0.462 -4.887 1.00 0.00 H new ATOM 0 HG21 ILE A 46 27.505 -1.472 -2.060 1.00 0.00 H new ATOM 0 HG22 ILE A 46 28.092 0.142 -1.593 1.00 0.00 H new ATOM 0 HG23 ILE A 46 26.476 -0.043 -2.316 1.00 0.00 H new ATOM 0 HD11 ILE A 46 27.368 -1.715 -6.741 1.00 0.00 H new ATOM 0 HD12 ILE A 46 28.231 -0.186 -6.447 1.00 0.00 H new ATOM 0 HD13 ILE A 46 28.914 -1.721 -5.859 1.00 0.00 H new ATOM 187 N THR A 47 29.342 2.373 -2.299 1.00 0.00 N ATOM 188 CA THR A 47 29.403 3.310 -1.123 1.00 0.00 C ATOM 189 C THR A 47 28.908 4.734 -1.488 1.00 0.00 C ATOM 190 O THR A 47 28.368 5.413 -0.635 1.00 0.00 O ATOM 191 CB THR A 47 30.819 3.345 -0.535 1.00 0.00 C ATOM 192 OG1 THR A 47 30.705 3.720 0.822 1.00 0.00 O ATOM 193 CG2 THR A 47 31.716 4.338 -1.279 1.00 0.00 C ATOM 0 H THR A 47 30.216 1.899 -2.527 1.00 0.00 H new ATOM 0 HA THR A 47 28.725 2.927 -0.361 1.00 0.00 H new ATOM 0 HB THR A 47 31.280 2.362 -0.636 1.00 0.00 H new ATOM 0 HG1 THR A 47 31.453 3.342 1.330 1.00 0.00 H new ATOM 0 HG21 THR A 47 32.711 4.334 -0.833 1.00 0.00 H new ATOM 0 HG22 THR A 47 31.787 4.049 -2.328 1.00 0.00 H new ATOM 0 HG23 THR A 47 31.290 5.339 -1.206 1.00 0.00 H new ATOM 201 N GLU A 48 29.060 5.171 -2.740 1.00 0.00 N ATOM 202 CA GLU A 48 28.568 6.541 -3.144 1.00 0.00 C ATOM 203 C GLU A 48 27.062 6.688 -2.838 1.00 0.00 C ATOM 204 O GLU A 48 26.610 7.801 -2.615 1.00 0.00 O ATOM 205 CB GLU A 48 28.818 6.773 -4.647 1.00 0.00 C ATOM 206 CG GLU A 48 30.290 7.145 -4.878 1.00 0.00 C ATOM 207 CD GLU A 48 30.520 7.445 -6.362 1.00 0.00 C ATOM 208 OE1 GLU A 48 30.486 6.511 -7.148 1.00 0.00 O ATOM 209 OE2 GLU A 48 30.727 8.602 -6.688 1.00 0.00 O ATOM 0 H GLU A 48 29.501 4.636 -3.488 1.00 0.00 H new ATOM 0 HA GLU A 48 29.118 7.286 -2.569 1.00 0.00 H new ATOM 0 HB2 GLU A 48 28.568 5.874 -5.210 1.00 0.00 H new ATOM 0 HB3 GLU A 48 28.170 7.569 -5.014 1.00 0.00 H new ATOM 0 HG2 GLU A 48 30.554 8.015 -4.276 1.00 0.00 H new ATOM 0 HG3 GLU A 48 30.936 6.328 -4.558 1.00 0.00 H new ATOM 216 N ARG A 49 26.281 5.597 -2.806 1.00 0.00 N ATOM 217 CA ARG A 49 24.832 5.723 -2.482 1.00 0.00 C ATOM 218 C ARG A 49 24.661 6.304 -1.065 1.00 0.00 C ATOM 219 O ARG A 49 23.705 7.023 -0.814 1.00 0.00 O ATOM 220 CB ARG A 49 24.133 4.362 -2.604 1.00 0.00 C ATOM 221 CG ARG A 49 24.619 3.343 -1.551 1.00 0.00 C ATOM 222 CD ARG A 49 23.432 2.624 -0.870 1.00 0.00 C ATOM 223 NE ARG A 49 22.477 3.601 -0.222 1.00 0.00 N ATOM 224 CZ ARG A 49 22.654 4.024 1.012 1.00 0.00 C ATOM 225 NH1 ARG A 49 22.769 3.172 2.004 1.00 0.00 N ATOM 226 NH2 ARG A 49 22.697 5.309 1.252 1.00 0.00 N ATOM 0 H ARG A 49 26.602 4.647 -2.991 1.00 0.00 H new ATOM 0 HA ARG A 49 24.367 6.404 -3.195 1.00 0.00 H new ATOM 0 HB2 ARG A 49 23.057 4.501 -2.499 1.00 0.00 H new ATOM 0 HB3 ARG A 49 24.307 3.958 -3.601 1.00 0.00 H new ATOM 0 HG2 ARG A 49 25.267 2.607 -2.027 1.00 0.00 H new ATOM 0 HG3 ARG A 49 25.217 3.854 -0.797 1.00 0.00 H new ATOM 0 HD2 ARG A 49 22.896 2.029 -1.609 1.00 0.00 H new ATOM 0 HD3 ARG A 49 23.810 1.933 -0.117 1.00 0.00 H new ATOM 0 HE ARG A 49 21.676 3.941 -0.754 1.00 0.00 H new ATOM 0 HH11 ARG A 49 22.722 2.169 1.823 1.00 0.00 H new ATOM 0 HH12 ARG A 49 22.906 3.513 2.956 1.00 0.00 H new ATOM 0 HH21 ARG A 49 22.594 5.975 0.486 1.00 0.00 H new ATOM 0 HH22 ARG A 49 22.834 5.645 2.205 1.00 0.00 H new ATOM 240 N ALA A 50 25.587 6.029 -0.145 1.00 0.00 N ATOM 241 CA ALA A 50 25.494 6.610 1.243 1.00 0.00 C ATOM 242 C ALA A 50 26.529 7.739 1.406 1.00 0.00 C ATOM 243 O ALA A 50 26.333 8.669 2.167 1.00 0.00 O ATOM 244 CB ALA A 50 25.795 5.522 2.257 1.00 0.00 C ATOM 0 H ALA A 50 26.396 5.429 -0.304 1.00 0.00 H new ATOM 0 HA ALA A 50 24.491 7.007 1.401 1.00 0.00 H new ATOM 0 HB1 ALA A 50 25.730 5.935 3.264 1.00 0.00 H new ATOM 0 HB2 ALA A 50 25.072 4.714 2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 50 26.800 5.135 2.088 1.00 0.00 H new ATOM 250 N GLU A 51 27.610 7.632 0.670 1.00 0.00 N ATOM 251 CA GLU A 51 28.719 8.600 0.647 1.00 0.00 C ATOM 252 C GLU A 51 29.344 8.907 2.044 1.00 0.00 C ATOM 253 O GLU A 51 30.158 9.816 2.157 1.00 0.00 O ATOM 254 CB GLU A 51 28.226 9.816 -0.137 1.00 0.00 C ATOM 255 CG GLU A 51 27.719 10.940 0.781 1.00 0.00 C ATOM 256 CD GLU A 51 27.521 12.220 -0.033 1.00 0.00 C ATOM 257 OE1 GLU A 51 26.450 12.383 -0.593 1.00 0.00 O ATOM 258 OE2 GLU A 51 28.445 13.015 -0.082 1.00 0.00 O ATOM 0 H GLU A 51 27.762 6.844 0.041 1.00 0.00 H new ATOM 0 HA GLU A 51 29.583 8.172 0.138 1.00 0.00 H new ATOM 0 HB2 GLU A 51 29.036 10.197 -0.759 1.00 0.00 H new ATOM 0 HB3 GLU A 51 27.424 9.511 -0.809 1.00 0.00 H new ATOM 0 HG2 GLU A 51 26.779 10.645 1.248 1.00 0.00 H new ATOM 0 HG3 GLU A 51 28.433 11.116 1.585 1.00 0.00 H new ATOM 265 N ASP A 52 29.054 8.117 3.081 1.00 0.00 N ATOM 266 CA ASP A 52 29.720 8.331 4.416 1.00 0.00 C ATOM 267 C ASP A 52 31.207 7.962 4.224 1.00 0.00 C ATOM 268 O ASP A 52 32.096 8.714 4.597 1.00 0.00 O ATOM 269 CB ASP A 52 29.092 7.419 5.484 1.00 0.00 C ATOM 270 CG ASP A 52 27.630 7.810 5.720 1.00 0.00 C ATOM 271 OD1 ASP A 52 26.806 7.493 4.875 1.00 0.00 O ATOM 272 OD2 ASP A 52 27.357 8.412 6.746 1.00 0.00 O ATOM 0 H ASP A 52 28.390 7.343 3.051 1.00 0.00 H new ATOM 0 HA ASP A 52 29.600 9.362 4.750 1.00 0.00 H new ATOM 0 HB2 ASP A 52 29.151 6.379 5.164 1.00 0.00 H new ATOM 0 HB3 ASP A 52 29.652 7.498 6.416 1.00 0.00 H new ATOM 277 N SER A 53 31.451 6.808 3.594 1.00 0.00 N ATOM 278 CA SER A 53 32.842 6.309 3.268 1.00 0.00 C ATOM 279 C SER A 53 33.744 7.425 2.717 1.00 0.00 C ATOM 280 O SER A 53 34.884 7.564 3.129 1.00 0.00 O ATOM 281 CB SER A 53 32.706 5.234 2.187 1.00 0.00 C ATOM 282 OG SER A 53 32.531 3.954 2.797 1.00 0.00 O ATOM 0 H SER A 53 30.711 6.177 3.286 1.00 0.00 H new ATOM 0 HA SER A 53 33.296 5.928 4.183 1.00 0.00 H new ATOM 0 HB2 SER A 53 31.856 5.459 1.542 1.00 0.00 H new ATOM 0 HB3 SER A 53 33.593 5.227 1.554 1.00 0.00 H new ATOM 0 HG SER A 53 33.362 3.688 3.244 1.00 0.00 H new ATOM 288 N GLY A 54 33.223 8.185 1.776 1.00 0.00 N ATOM 289 CA GLY A 54 33.991 9.305 1.121 1.00 0.00 C ATOM 290 C GLY A 54 34.632 10.238 2.162 1.00 0.00 C ATOM 291 O GLY A 54 35.731 10.726 1.953 1.00 0.00 O ATOM 0 H GLY A 54 32.272 8.073 1.425 1.00 0.00 H new ATOM 0 HA2 GLY A 54 34.767 8.888 0.479 1.00 0.00 H new ATOM 0 HA3 GLY A 54 33.322 9.879 0.480 1.00 0.00 H new ATOM 295 N ASN A 55 33.960 10.490 3.272 1.00 0.00 N ATOM 296 CA ASN A 55 34.526 11.391 4.329 1.00 0.00 C ATOM 297 C ASN A 55 35.259 10.558 5.397 1.00 0.00 C ATOM 298 O ASN A 55 36.306 10.967 5.875 1.00 0.00 O ATOM 299 CB ASN A 55 33.375 12.185 4.978 1.00 0.00 C ATOM 300 CG ASN A 55 33.911 13.166 6.014 1.00 0.00 C ATOM 301 OD1 ASN A 55 34.323 14.259 5.689 1.00 0.00 O ATOM 302 ND2 ASN A 55 33.917 12.810 7.263 1.00 0.00 N ATOM 0 H ASN A 55 33.040 10.106 3.487 1.00 0.00 H new ATOM 0 HA ASN A 55 35.239 12.081 3.878 1.00 0.00 H new ATOM 0 HB2 ASN A 55 32.822 12.726 4.210 1.00 0.00 H new ATOM 0 HB3 ASN A 55 32.674 11.497 5.451 1.00 0.00 H new ATOM 0 HD21 ASN A 55 34.269 13.451 7.974 1.00 0.00 H new ATOM 0 HD22 ASN A 55 33.570 11.890 7.533 1.00 0.00 H new ATOM 309 N GLU A 56 34.713 9.419 5.789 1.00 0.00 N ATOM 310 CA GLU A 56 35.372 8.581 6.847 1.00 0.00 C ATOM 311 C GLU A 56 36.721 8.032 6.350 1.00 0.00 C ATOM 312 O GLU A 56 37.744 8.286 6.967 1.00 0.00 O ATOM 313 CB GLU A 56 34.446 7.429 7.255 1.00 0.00 C ATOM 314 CG GLU A 56 33.569 7.877 8.433 1.00 0.00 C ATOM 315 CD GLU A 56 32.629 9.003 7.990 1.00 0.00 C ATOM 316 OE1 GLU A 56 31.546 8.691 7.524 1.00 0.00 O ATOM 317 OE2 GLU A 56 33.007 10.160 8.126 1.00 0.00 O ATOM 0 H GLU A 56 33.842 9.039 5.420 1.00 0.00 H new ATOM 0 HA GLU A 56 35.562 9.210 7.717 1.00 0.00 H new ATOM 0 HB2 GLU A 56 33.821 7.134 6.412 1.00 0.00 H new ATOM 0 HB3 GLU A 56 35.035 6.556 7.536 1.00 0.00 H new ATOM 0 HG2 GLU A 56 32.988 7.033 8.806 1.00 0.00 H new ATOM 0 HG3 GLU A 56 34.198 8.219 9.255 1.00 0.00 H new ATOM 324 N SER A 57 36.739 7.283 5.252 1.00 0.00 N ATOM 325 CA SER A 57 38.042 6.715 4.729 1.00 0.00 C ATOM 326 C SER A 57 38.440 7.302 3.347 1.00 0.00 C ATOM 327 O SER A 57 39.555 7.084 2.896 1.00 0.00 O ATOM 328 CB SER A 57 37.927 5.187 4.648 1.00 0.00 C ATOM 329 OG SER A 57 38.868 4.604 5.546 1.00 0.00 O ATOM 0 H SER A 57 35.914 7.044 4.702 1.00 0.00 H new ATOM 0 HA SER A 57 38.832 6.998 5.424 1.00 0.00 H new ATOM 0 HB2 SER A 57 36.916 4.871 4.905 1.00 0.00 H new ATOM 0 HB3 SER A 57 38.118 4.848 3.630 1.00 0.00 H new ATOM 0 HG SER A 57 39.225 3.779 5.156 1.00 0.00 H new ATOM 335 N GLU A 58 37.553 8.049 2.700 1.00 0.00 N ATOM 336 CA GLU A 58 37.847 8.680 1.372 1.00 0.00 C ATOM 337 C GLU A 58 38.404 7.626 0.365 1.00 0.00 C ATOM 338 O GLU A 58 37.653 6.773 -0.082 1.00 0.00 O ATOM 339 CB GLU A 58 38.798 9.871 1.610 1.00 0.00 C ATOM 340 CG GLU A 58 38.977 10.687 0.319 1.00 0.00 C ATOM 341 CD GLU A 58 40.454 11.053 0.132 1.00 0.00 C ATOM 342 OE1 GLU A 58 41.243 10.150 -0.103 1.00 0.00 O ATOM 343 OE2 GLU A 58 40.770 12.227 0.229 1.00 0.00 O ATOM 0 H GLU A 58 36.617 8.246 3.055 1.00 0.00 H new ATOM 0 HA GLU A 58 36.936 9.060 0.909 1.00 0.00 H new ATOM 0 HB2 GLU A 58 38.399 10.510 2.398 1.00 0.00 H new ATOM 0 HB3 GLU A 58 39.766 9.507 1.954 1.00 0.00 H new ATOM 0 HG2 GLU A 58 38.625 10.111 -0.537 1.00 0.00 H new ATOM 0 HG3 GLU A 58 38.372 11.593 0.364 1.00 0.00 H new ATOM 350 N GLY A 59 39.686 7.677 -0.010 1.00 0.00 N ATOM 351 CA GLY A 59 40.249 6.686 -0.998 1.00 0.00 C ATOM 352 C GLY A 59 40.667 5.359 -0.339 1.00 0.00 C ATOM 353 O GLY A 59 40.939 4.398 -1.048 1.00 0.00 O ATOM 0 H GLY A 59 40.357 8.365 0.331 1.00 0.00 H new ATOM 0 HA2 GLY A 59 39.505 6.485 -1.769 1.00 0.00 H new ATOM 0 HA3 GLY A 59 41.112 7.127 -1.496 1.00 0.00 H new ATOM 357 N ASP A 60 40.707 5.278 0.987 1.00 0.00 N ATOM 358 CA ASP A 60 41.090 3.993 1.679 1.00 0.00 C ATOM 359 C ASP A 60 40.178 2.834 1.205 1.00 0.00 C ATOM 360 O ASP A 60 40.620 1.703 1.087 1.00 0.00 O ATOM 361 CB ASP A 60 40.958 4.211 3.196 1.00 0.00 C ATOM 362 CG ASP A 60 41.317 2.943 3.977 1.00 0.00 C ATOM 363 OD1 ASP A 60 42.469 2.550 3.935 1.00 0.00 O ATOM 364 OD2 ASP A 60 40.428 2.400 4.617 1.00 0.00 O ATOM 0 H ASP A 60 40.489 6.051 1.616 1.00 0.00 H new ATOM 0 HA ASP A 60 42.117 3.722 1.434 1.00 0.00 H new ATOM 0 HB2 ASP A 60 41.610 5.028 3.506 1.00 0.00 H new ATOM 0 HB3 ASP A 60 39.937 4.510 3.435 1.00 0.00 H new ATOM 369 N GLN A 61 38.926 3.132 0.923 1.00 0.00 N ATOM 370 CA GLN A 61 37.949 2.110 0.451 1.00 0.00 C ATOM 371 C GLN A 61 38.232 1.646 -0.992 1.00 0.00 C ATOM 372 O GLN A 61 37.787 0.577 -1.379 1.00 0.00 O ATOM 373 CB GLN A 61 36.551 2.725 0.539 1.00 0.00 C ATOM 374 CG GLN A 61 36.128 2.737 2.011 1.00 0.00 C ATOM 375 CD GLN A 61 35.801 4.152 2.542 1.00 0.00 C ATOM 376 OE1 GLN A 61 35.117 4.261 3.539 1.00 0.00 O ATOM 377 NE2 GLN A 61 36.253 5.249 1.974 1.00 0.00 N ATOM 0 H GLN A 61 38.538 4.072 1.006 1.00 0.00 H new ATOM 0 HA GLN A 61 38.033 1.226 1.082 1.00 0.00 H new ATOM 0 HB2 GLN A 61 36.555 3.738 0.136 1.00 0.00 H new ATOM 0 HB3 GLN A 61 35.843 2.148 -0.056 1.00 0.00 H new ATOM 0 HG2 GLN A 61 35.253 2.099 2.136 1.00 0.00 H new ATOM 0 HG3 GLN A 61 36.926 2.305 2.615 1.00 0.00 H new ATOM 0 HE21 GLN A 61 36.830 5.188 1.135 1.00 0.00 H new ATOM 0 HE22 GLN A 61 36.026 6.160 2.372 1.00 0.00 H new ATOM 386 N GLU A 62 38.952 2.423 -1.791 1.00 0.00 N ATOM 387 CA GLU A 62 39.245 2.007 -3.204 1.00 0.00 C ATOM 388 C GLU A 62 40.705 1.509 -3.364 1.00 0.00 C ATOM 389 O GLU A 62 40.979 0.728 -4.259 1.00 0.00 O ATOM 390 CB GLU A 62 38.977 3.194 -4.153 1.00 0.00 C ATOM 391 CG GLU A 62 39.944 4.365 -3.878 1.00 0.00 C ATOM 392 CD GLU A 62 40.002 5.286 -5.100 1.00 0.00 C ATOM 393 OE1 GLU A 62 40.574 4.881 -6.098 1.00 0.00 O ATOM 394 OE2 GLU A 62 39.479 6.384 -5.012 1.00 0.00 O ATOM 0 H GLU A 62 39.345 3.324 -1.519 1.00 0.00 H new ATOM 0 HA GLU A 62 38.588 1.175 -3.459 1.00 0.00 H new ATOM 0 HB2 GLU A 62 39.085 2.866 -5.187 1.00 0.00 H new ATOM 0 HB3 GLU A 62 37.948 3.534 -4.032 1.00 0.00 H new ATOM 0 HG2 GLU A 62 39.612 4.925 -3.004 1.00 0.00 H new ATOM 0 HG3 GLU A 62 40.939 3.982 -3.652 1.00 0.00 H new ATOM 401 N GLU A 63 41.641 1.982 -2.543 1.00 0.00 N ATOM 402 CA GLU A 63 43.077 1.566 -2.686 1.00 0.00 C ATOM 403 C GLU A 63 43.529 0.591 -1.574 1.00 0.00 C ATOM 404 O GLU A 63 44.402 -0.229 -1.814 1.00 0.00 O ATOM 405 CB GLU A 63 43.953 2.824 -2.627 1.00 0.00 C ATOM 406 CG GLU A 63 44.539 3.113 -4.014 1.00 0.00 C ATOM 407 CD GLU A 63 43.466 3.758 -4.894 1.00 0.00 C ATOM 408 OE1 GLU A 63 43.223 4.939 -4.715 1.00 0.00 O ATOM 409 OE2 GLU A 63 42.909 3.062 -5.725 1.00 0.00 O ATOM 0 H GLU A 63 41.461 2.638 -1.783 1.00 0.00 H new ATOM 0 HA GLU A 63 43.181 1.045 -3.638 1.00 0.00 H new ATOM 0 HB2 GLU A 63 43.362 3.674 -2.287 1.00 0.00 H new ATOM 0 HB3 GLU A 63 44.757 2.685 -1.904 1.00 0.00 H new ATOM 0 HG2 GLU A 63 45.400 3.776 -3.926 1.00 0.00 H new ATOM 0 HG3 GLU A 63 44.893 2.189 -4.471 1.00 0.00 H new ATOM 416 N LEU A 64 42.995 0.695 -0.362 1.00 0.00 N ATOM 417 CA LEU A 64 43.456 -0.204 0.759 1.00 0.00 C ATOM 418 C LEU A 64 42.417 -1.283 1.132 1.00 0.00 C ATOM 419 O LEU A 64 42.810 -2.354 1.557 1.00 0.00 O ATOM 420 CB LEU A 64 43.763 0.666 1.991 1.00 0.00 C ATOM 421 CG LEU A 64 45.286 0.812 2.178 1.00 0.00 C ATOM 422 CD1 LEU A 64 45.905 1.516 0.964 1.00 0.00 C ATOM 423 CD2 LEU A 64 45.568 1.645 3.431 1.00 0.00 C ATOM 0 H LEU A 64 42.265 1.360 -0.107 1.00 0.00 H new ATOM 0 HA LEU A 64 44.346 -0.732 0.417 1.00 0.00 H new ATOM 0 HB2 LEU A 64 43.309 1.650 1.872 1.00 0.00 H new ATOM 0 HB3 LEU A 64 43.322 0.217 2.881 1.00 0.00 H new ATOM 0 HG LEU A 64 45.724 -0.181 2.281 1.00 0.00 H new ATOM 0 HD11 LEU A 64 46.981 1.613 1.109 1.00 0.00 H new ATOM 0 HD12 LEU A 64 45.711 0.930 0.066 1.00 0.00 H new ATOM 0 HD13 LEU A 64 45.463 2.506 0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 64 46.645 1.749 3.564 1.00 0.00 H new ATOM 0 HD22 LEU A 64 45.119 2.632 3.320 1.00 0.00 H new ATOM 0 HD23 LEU A 64 45.141 1.148 4.302 1.00 0.00 H new ATOM 435 N SER A 65 41.119 -1.013 1.006 1.00 0.00 N ATOM 436 CA SER A 65 40.051 -2.012 1.375 1.00 0.00 C ATOM 437 C SER A 65 40.343 -3.427 0.816 1.00 0.00 C ATOM 438 O SER A 65 40.048 -4.411 1.474 1.00 0.00 O ATOM 439 CB SER A 65 38.715 -1.512 0.830 1.00 0.00 C ATOM 440 OG SER A 65 38.037 -0.783 1.851 1.00 0.00 O ATOM 0 H SER A 65 40.757 -0.126 0.657 1.00 0.00 H new ATOM 0 HA SER A 65 40.026 -2.098 2.461 1.00 0.00 H new ATOM 0 HB2 SER A 65 38.878 -0.876 -0.040 1.00 0.00 H new ATOM 0 HB3 SER A 65 38.105 -2.353 0.501 1.00 0.00 H new ATOM 0 HG SER A 65 37.354 -1.354 2.262 1.00 0.00 H new ATOM 446 N ALA A 66 40.904 -3.529 -0.382 1.00 0.00 N ATOM 447 CA ALA A 66 41.213 -4.877 -0.993 1.00 0.00 C ATOM 448 C ALA A 66 42.233 -5.668 -0.152 1.00 0.00 C ATOM 449 O ALA A 66 42.139 -6.878 -0.038 1.00 0.00 O ATOM 450 CB ALA A 66 41.788 -4.679 -2.398 1.00 0.00 C ATOM 0 H ALA A 66 41.161 -2.731 -0.963 1.00 0.00 H new ATOM 0 HA ALA A 66 40.283 -5.444 -1.029 1.00 0.00 H new ATOM 0 HB1 ALA A 66 42.011 -5.650 -2.840 1.00 0.00 H new ATOM 0 HB2 ALA A 66 41.060 -4.157 -3.019 1.00 0.00 H new ATOM 0 HB3 ALA A 66 42.703 -4.089 -2.337 1.00 0.00 H new ATOM 456 N LEU A 67 43.198 -4.986 0.415 1.00 0.00 N ATOM 457 CA LEU A 67 44.266 -5.656 1.256 1.00 0.00 C ATOM 458 C LEU A 67 43.900 -5.584 2.741 1.00 0.00 C ATOM 459 O LEU A 67 44.087 -6.532 3.486 1.00 0.00 O ATOM 460 CB LEU A 67 45.642 -4.960 1.097 1.00 0.00 C ATOM 461 CG LEU A 67 45.782 -4.205 -0.237 1.00 0.00 C ATOM 462 CD1 LEU A 67 46.930 -3.207 -0.130 1.00 0.00 C ATOM 463 CD2 LEU A 67 46.073 -5.197 -1.365 1.00 0.00 C ATOM 0 H LEU A 67 43.301 -3.974 0.335 1.00 0.00 H new ATOM 0 HA LEU A 67 44.328 -6.689 0.912 1.00 0.00 H new ATOM 0 HB2 LEU A 67 45.787 -4.261 1.921 1.00 0.00 H new ATOM 0 HB3 LEU A 67 46.432 -5.707 1.170 1.00 0.00 H new ATOM 0 HG LEU A 67 44.853 -3.677 -0.455 1.00 0.00 H new ATOM 0 HD11 LEU A 67 47.034 -2.669 -1.072 1.00 0.00 H new ATOM 0 HD12 LEU A 67 46.722 -2.498 0.671 1.00 0.00 H new ATOM 0 HD13 LEU A 67 47.856 -3.739 0.088 1.00 0.00 H new ATOM 0 HD21 LEU A 67 46.171 -4.658 -2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 67 47.001 -5.728 -1.152 1.00 0.00 H new ATOM 0 HD23 LEU A 67 45.254 -5.913 -1.440 1.00 0.00 H new ATOM 475 N VAL A 68 43.413 -4.445 3.159 1.00 0.00 N ATOM 476 CA VAL A 68 43.035 -4.191 4.590 1.00 0.00 C ATOM 477 C VAL A 68 41.669 -4.855 4.895 1.00 0.00 C ATOM 478 O VAL A 68 40.685 -4.213 5.217 1.00 0.00 O ATOM 479 CB VAL A 68 42.998 -2.664 4.863 1.00 0.00 C ATOM 480 CG1 VAL A 68 42.795 -2.415 6.360 1.00 0.00 C ATOM 481 CG2 VAL A 68 44.325 -2.015 4.437 1.00 0.00 C ATOM 0 H VAL A 68 43.254 -3.646 2.545 1.00 0.00 H new ATOM 0 HA VAL A 68 43.781 -4.632 5.252 1.00 0.00 H new ATOM 0 HB VAL A 68 42.177 -2.230 4.292 1.00 0.00 H new ATOM 0 HG11 VAL A 68 42.769 -1.342 6.550 1.00 0.00 H new ATOM 0 HG12 VAL A 68 41.854 -2.863 6.679 1.00 0.00 H new ATOM 0 HG13 VAL A 68 43.617 -2.863 6.918 1.00 0.00 H new ATOM 0 HG21 VAL A 68 44.286 -0.944 4.634 1.00 0.00 H new ATOM 0 HG22 VAL A 68 45.145 -2.458 5.002 1.00 0.00 H new ATOM 0 HG23 VAL A 68 44.487 -2.183 3.372 1.00 0.00 H new ATOM 491 N GLU A 69 41.636 -6.165 4.796 1.00 0.00 N ATOM 492 CA GLU A 69 40.376 -6.981 5.080 1.00 0.00 C ATOM 493 C GLU A 69 39.854 -6.798 6.527 1.00 0.00 C ATOM 494 O GLU A 69 38.768 -7.259 6.827 1.00 0.00 O ATOM 495 CB GLU A 69 40.627 -8.494 4.822 1.00 0.00 C ATOM 496 CG GLU A 69 42.042 -8.949 5.257 1.00 0.00 C ATOM 497 CD GLU A 69 42.333 -8.566 6.710 1.00 0.00 C ATOM 498 OE1 GLU A 69 41.779 -9.194 7.597 1.00 0.00 O ATOM 499 OE2 GLU A 69 43.120 -7.660 6.918 1.00 0.00 O ATOM 0 H GLU A 69 42.442 -6.729 4.525 1.00 0.00 H new ATOM 0 HA GLU A 69 39.614 -6.605 4.397 1.00 0.00 H new ATOM 0 HB2 GLU A 69 39.881 -9.079 5.360 1.00 0.00 H new ATOM 0 HB3 GLU A 69 40.493 -8.704 3.761 1.00 0.00 H new ATOM 0 HG2 GLU A 69 42.130 -10.029 5.140 1.00 0.00 H new ATOM 0 HG3 GLU A 69 42.788 -8.496 4.604 1.00 0.00 H new ATOM 506 N ARG A 70 40.598 -6.142 7.415 1.00 0.00 N ATOM 507 CA ARG A 70 40.156 -5.899 8.856 1.00 0.00 C ATOM 508 C ARG A 70 38.671 -5.451 8.933 1.00 0.00 C ATOM 509 O ARG A 70 38.329 -4.343 8.537 1.00 0.00 O ATOM 510 CB ARG A 70 41.025 -4.781 9.450 1.00 0.00 C ATOM 511 CG ARG A 70 41.271 -5.021 10.947 1.00 0.00 C ATOM 512 CD ARG A 70 42.751 -4.736 11.267 1.00 0.00 C ATOM 513 NE ARG A 70 43.586 -5.983 11.111 1.00 0.00 N ATOM 514 CZ ARG A 70 43.603 -6.641 9.979 1.00 0.00 C ATOM 515 NH1 ARG A 70 44.193 -6.129 8.940 1.00 0.00 N ATOM 516 NH2 ARG A 70 43.027 -7.808 9.903 1.00 0.00 N ATOM 0 H ARG A 70 41.516 -5.755 7.197 1.00 0.00 H new ATOM 0 HA ARG A 70 40.266 -6.832 9.408 1.00 0.00 H new ATOM 0 HB2 ARG A 70 41.978 -4.735 8.923 1.00 0.00 H new ATOM 0 HB3 ARG A 70 40.535 -3.818 9.307 1.00 0.00 H new ATOM 0 HG2 ARG A 70 40.626 -4.374 11.542 1.00 0.00 H new ATOM 0 HG3 ARG A 70 41.021 -6.049 11.209 1.00 0.00 H new ATOM 0 HD2 ARG A 70 43.127 -3.957 10.604 1.00 0.00 H new ATOM 0 HD3 ARG A 70 42.841 -4.359 12.286 1.00 0.00 H new ATOM 0 HE ARG A 70 44.144 -6.317 11.897 1.00 0.00 H new ATOM 0 HH11 ARG A 70 44.642 -5.216 9.007 1.00 0.00 H new ATOM 0 HH12 ARG A 70 44.207 -6.641 8.058 1.00 0.00 H new ATOM 0 HH21 ARG A 70 42.566 -8.204 10.723 1.00 0.00 H new ATOM 0 HH22 ARG A 70 43.037 -8.325 9.024 1.00 0.00 H new ATOM 530 N GLY A 71 37.797 -6.322 9.420 1.00 0.00 N ATOM 531 CA GLY A 71 36.329 -5.990 9.521 1.00 0.00 C ATOM 532 C GLY A 71 35.691 -5.713 8.137 1.00 0.00 C ATOM 533 O GLY A 71 34.569 -5.235 8.078 1.00 0.00 O ATOM 0 H GLY A 71 38.044 -7.254 9.753 1.00 0.00 H new ATOM 0 HA2 GLY A 71 35.804 -6.816 10.001 1.00 0.00 H new ATOM 0 HA3 GLY A 71 36.200 -5.116 10.159 1.00 0.00 H new ATOM 537 N HIS A 72 36.376 -6.025 7.040 1.00 0.00 N ATOM 538 CA HIS A 72 35.827 -5.803 5.668 1.00 0.00 C ATOM 539 C HIS A 72 35.337 -4.351 5.487 1.00 0.00 C ATOM 540 O HIS A 72 34.292 -4.125 4.912 1.00 0.00 O ATOM 541 CB HIS A 72 34.683 -6.815 5.441 1.00 0.00 C ATOM 542 CG HIS A 72 35.219 -8.176 5.075 1.00 0.00 C ATOM 543 ND1 HIS A 72 34.395 -9.268 4.852 1.00 0.00 N ATOM 544 CD2 HIS A 72 36.490 -8.622 4.885 1.00 0.00 C ATOM 545 CE1 HIS A 72 35.188 -10.313 4.540 1.00 0.00 C ATOM 546 NE2 HIS A 72 36.481 -9.972 4.548 1.00 0.00 N ATOM 0 H HIS A 72 37.311 -6.432 7.054 1.00 0.00 H new ATOM 0 HA HIS A 72 36.611 -5.958 4.927 1.00 0.00 H new ATOM 0 HB2 HIS A 72 34.078 -6.891 6.344 1.00 0.00 H new ATOM 0 HB3 HIS A 72 34.028 -6.455 4.648 1.00 0.00 H new ATOM 0 HD2 HIS A 72 37.378 -8.015 4.982 1.00 0.00 H new ATOM 0 HE1 HIS A 72 34.824 -11.304 4.312 1.00 0.00 H new ATOM 0 HE2 HIS A 72 37.284 -10.570 4.351 1.00 0.00 H new ATOM 554 N LEU A 73 36.098 -3.360 5.963 1.00 0.00 N ATOM 555 CA LEU A 73 35.687 -1.897 5.810 1.00 0.00 C ATOM 556 C LEU A 73 35.260 -1.579 4.341 1.00 0.00 C ATOM 557 O LEU A 73 36.060 -1.642 3.421 1.00 0.00 O ATOM 558 CB LEU A 73 36.837 -0.964 6.287 1.00 0.00 C ATOM 559 CG LEU A 73 38.020 -0.882 5.289 1.00 0.00 C ATOM 560 CD1 LEU A 73 39.147 -0.061 5.914 1.00 0.00 C ATOM 561 CD2 LEU A 73 38.558 -2.279 4.957 1.00 0.00 C ATOM 0 H LEU A 73 36.983 -3.502 6.449 1.00 0.00 H new ATOM 0 HA LEU A 73 34.817 -1.714 6.441 1.00 0.00 H new ATOM 0 HB2 LEU A 73 36.438 0.037 6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 73 37.207 -1.319 7.249 1.00 0.00 H new ATOM 0 HG LEU A 73 37.663 -0.414 4.371 1.00 0.00 H new ATOM 0 HD11 LEU A 73 39.982 0.000 5.217 1.00 0.00 H new ATOM 0 HD12 LEU A 73 38.786 0.943 6.136 1.00 0.00 H new ATOM 0 HD13 LEU A 73 39.478 -0.540 6.835 1.00 0.00 H new ATOM 0 HD21 LEU A 73 39.387 -2.192 4.255 1.00 0.00 H new ATOM 0 HD22 LEU A 73 38.905 -2.762 5.871 1.00 0.00 H new ATOM 0 HD23 LEU A 73 37.765 -2.877 4.509 1.00 0.00 H new ATOM 573 N ALA A 74 33.974 -1.314 4.130 1.00 0.00 N ATOM 574 CA ALA A 74 33.433 -1.060 2.744 1.00 0.00 C ATOM 575 C ALA A 74 31.949 -0.575 2.827 1.00 0.00 C ATOM 576 O ALA A 74 31.469 -0.320 3.929 1.00 0.00 O ATOM 577 CB ALA A 74 33.528 -2.394 2.001 1.00 0.00 C ATOM 0 H ALA A 74 33.274 -1.264 4.871 1.00 0.00 H new ATOM 0 HA ALA A 74 33.996 -0.283 2.227 1.00 0.00 H new ATOM 0 HB1 ALA A 74 33.149 -2.273 0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 74 34.569 -2.716 1.964 1.00 0.00 H new ATOM 0 HB3 ALA A 74 32.934 -3.144 2.523 1.00 0.00 H new ATOM 583 N PRO A 75 31.248 -0.471 1.670 1.00 0.00 N ATOM 584 CA PRO A 75 29.805 -0.018 1.751 1.00 0.00 C ATOM 585 C PRO A 75 28.962 -0.828 2.733 1.00 0.00 C ATOM 586 O PRO A 75 28.042 -0.298 3.322 1.00 0.00 O ATOM 587 CB PRO A 75 29.254 -0.166 0.339 1.00 0.00 C ATOM 588 CG PRO A 75 30.172 -1.153 -0.372 1.00 0.00 C ATOM 589 CD PRO A 75 31.540 -0.951 0.278 1.00 0.00 C ATOM 0 HA PRO A 75 29.762 1.005 2.124 1.00 0.00 H new ATOM 0 HB2 PRO A 75 28.228 -0.532 0.358 1.00 0.00 H new ATOM 0 HB3 PRO A 75 29.240 0.794 -0.177 1.00 0.00 H new ATOM 0 HG2 PRO A 75 29.823 -2.178 -0.248 1.00 0.00 H new ATOM 0 HG3 PRO A 75 30.210 -0.957 -1.443 1.00 0.00 H new ATOM 0 HD2 PRO A 75 32.110 -1.880 0.293 1.00 0.00 H new ATOM 0 HD3 PRO A 75 32.134 -0.222 -0.273 1.00 0.00 H new ATOM 597 N TRP A 76 29.278 -2.086 2.918 1.00 0.00 N ATOM 598 CA TRP A 76 28.497 -2.956 3.899 1.00 0.00 C ATOM 599 C TRP A 76 28.534 -2.308 5.307 1.00 0.00 C ATOM 600 O TRP A 76 27.541 -2.327 6.018 1.00 0.00 O ATOM 601 CB TRP A 76 28.996 -4.441 3.987 1.00 0.00 C ATOM 602 CG TRP A 76 30.332 -4.677 3.366 1.00 0.00 C ATOM 603 CD1 TRP A 76 31.501 -4.776 4.026 1.00 0.00 C ATOM 604 CD2 TRP A 76 30.628 -4.875 1.967 1.00 0.00 C ATOM 605 NE1 TRP A 76 32.505 -5.021 3.104 1.00 0.00 N ATOM 606 CE2 TRP A 76 32.013 -5.089 1.818 1.00 0.00 C ATOM 607 CE3 TRP A 76 29.823 -4.879 0.828 1.00 0.00 C ATOM 608 CZ2 TRP A 76 32.584 -5.307 0.565 1.00 0.00 C ATOM 609 CZ3 TRP A 76 30.384 -5.095 -0.433 1.00 0.00 C ATOM 610 CH2 TRP A 76 31.765 -5.312 -0.569 1.00 0.00 C ATOM 0 H TRP A 76 30.042 -2.563 2.439 1.00 0.00 H new ATOM 0 HA TRP A 76 27.478 -3.006 3.515 1.00 0.00 H new ATOM 0 HB2 TRP A 76 29.038 -4.736 5.035 1.00 0.00 H new ATOM 0 HB3 TRP A 76 28.264 -5.087 3.503 1.00 0.00 H new ATOM 0 HD1 TRP A 76 31.634 -4.681 5.094 1.00 0.00 H new ATOM 0 HE1 TRP A 76 33.489 -5.137 3.347 1.00 0.00 H new ATOM 0 HE3 TRP A 76 28.760 -4.714 0.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 76 33.647 -5.470 0.471 1.00 0.00 H new ATOM 0 HZ3 TRP A 76 29.752 -5.095 -1.309 1.00 0.00 H new ATOM 0 HH2 TRP A 76 32.193 -5.482 -1.546 1.00 0.00 H new ATOM 621 N ASP A 77 29.651 -1.692 5.684 1.00 0.00 N ATOM 622 CA ASP A 77 29.735 -0.994 7.012 1.00 0.00 C ATOM 623 C ASP A 77 28.897 0.298 6.930 1.00 0.00 C ATOM 624 O ASP A 77 28.045 0.525 7.773 1.00 0.00 O ATOM 625 CB ASP A 77 31.193 -0.646 7.350 1.00 0.00 C ATOM 626 CG ASP A 77 32.040 -1.919 7.407 1.00 0.00 C ATOM 627 OD1 ASP A 77 32.443 -2.378 6.353 1.00 0.00 O ATOM 628 OD2 ASP A 77 32.269 -2.410 8.500 1.00 0.00 O ATOM 0 H ASP A 77 30.502 -1.648 5.123 1.00 0.00 H new ATOM 0 HA ASP A 77 29.353 -1.649 7.795 1.00 0.00 H new ATOM 0 HB2 ASP A 77 31.596 0.034 6.599 1.00 0.00 H new ATOM 0 HB3 ASP A 77 31.238 -0.127 8.307 1.00 0.00 H new ATOM 633 N VAL A 78 29.127 1.136 5.911 1.00 0.00 N ATOM 634 CA VAL A 78 28.340 2.403 5.739 1.00 0.00 C ATOM 635 C VAL A 78 26.824 2.086 5.706 1.00 0.00 C ATOM 636 O VAL A 78 26.046 2.723 6.398 1.00 0.00 O ATOM 637 CB VAL A 78 28.787 3.062 4.420 1.00 0.00 C ATOM 638 CG1 VAL A 78 27.836 4.198 4.044 1.00 0.00 C ATOM 639 CG2 VAL A 78 30.205 3.612 4.599 1.00 0.00 C ATOM 0 H VAL A 78 29.836 0.980 5.194 1.00 0.00 H new ATOM 0 HA VAL A 78 28.520 3.082 6.573 1.00 0.00 H new ATOM 0 HB VAL A 78 28.772 2.321 3.621 1.00 0.00 H new ATOM 0 HG11 VAL A 78 28.165 4.654 3.110 1.00 0.00 H new ATOM 0 HG12 VAL A 78 26.828 3.802 3.920 1.00 0.00 H new ATOM 0 HG13 VAL A 78 27.836 4.949 4.834 1.00 0.00 H new ATOM 0 HG21 VAL A 78 30.533 4.081 3.671 1.00 0.00 H new ATOM 0 HG22 VAL A 78 30.210 4.350 5.401 1.00 0.00 H new ATOM 0 HG23 VAL A 78 30.882 2.796 4.852 1.00 0.00 H new ATOM 649 N ASP A 79 26.422 1.103 4.914 1.00 0.00 N ATOM 650 CA ASP A 79 24.978 0.703 4.824 1.00 0.00 C ATOM 651 C ASP A 79 24.514 0.184 6.196 1.00 0.00 C ATOM 652 O ASP A 79 23.575 0.717 6.769 1.00 0.00 O ATOM 653 CB ASP A 79 24.818 -0.403 3.765 1.00 0.00 C ATOM 654 CG ASP A 79 24.637 0.229 2.380 1.00 0.00 C ATOM 655 OD1 ASP A 79 25.638 0.486 1.732 1.00 0.00 O ATOM 656 OD2 ASP A 79 23.499 0.449 1.992 1.00 0.00 O ATOM 0 H ASP A 79 27.048 0.558 4.321 1.00 0.00 H new ATOM 0 HA ASP A 79 24.372 1.562 4.537 1.00 0.00 H new ATOM 0 HB2 ASP A 79 25.694 -1.052 3.768 1.00 0.00 H new ATOM 0 HB3 ASP A 79 23.958 -1.028 4.005 1.00 0.00 H new ATOM 661 N ASP A 80 25.175 -0.835 6.731 1.00 0.00 N ATOM 662 CA ASP A 80 24.795 -1.382 8.076 1.00 0.00 C ATOM 663 C ASP A 80 25.388 -0.454 9.163 1.00 0.00 C ATOM 664 O ASP A 80 26.372 -0.781 9.818 1.00 0.00 O ATOM 665 CB ASP A 80 25.338 -2.817 8.224 1.00 0.00 C ATOM 666 CG ASP A 80 24.599 -3.758 7.268 1.00 0.00 C ATOM 667 OD1 ASP A 80 24.905 -3.736 6.087 1.00 0.00 O ATOM 668 OD2 ASP A 80 23.741 -4.488 7.735 1.00 0.00 O ATOM 0 H ASP A 80 25.962 -1.307 6.286 1.00 0.00 H new ATOM 0 HA ASP A 80 23.711 -1.418 8.183 1.00 0.00 H new ATOM 0 HB2 ASP A 80 26.407 -2.834 8.010 1.00 0.00 H new ATOM 0 HB3 ASP A 80 25.213 -3.158 9.252 1.00 0.00 H new ATOM 673 N LEU A 81 24.799 0.717 9.337 1.00 0.00 N ATOM 674 CA LEU A 81 25.308 1.705 10.350 1.00 0.00 C ATOM 675 C LEU A 81 24.128 2.383 11.072 1.00 0.00 C ATOM 676 O LEU A 81 24.108 2.340 12.291 1.00 0.00 O ATOM 677 CB LEU A 81 26.159 2.763 9.620 1.00 0.00 C ATOM 678 CG LEU A 81 27.333 3.234 10.499 1.00 0.00 C ATOM 679 CD1 LEU A 81 26.804 3.868 11.795 1.00 0.00 C ATOM 680 CD2 LEU A 81 28.253 2.046 10.831 1.00 0.00 C ATOM 681 OXT LEU A 81 23.267 2.935 10.397 1.00 0.00 O ATOM 0 H LEU A 81 23.981 1.029 8.814 1.00 0.00 H new ATOM 0 HA LEU A 81 25.914 1.190 11.095 1.00 0.00 H new ATOM 0 HB2 LEU A 81 26.542 2.346 8.689 1.00 0.00 H new ATOM 0 HB3 LEU A 81 25.535 3.616 9.354 1.00 0.00 H new ATOM 0 HG LEU A 81 27.905 3.982 9.950 1.00 0.00 H new ATOM 0 HD11 LEU A 81 27.643 4.197 12.408 1.00 0.00 H new ATOM 0 HD12 LEU A 81 26.175 4.724 11.551 1.00 0.00 H new ATOM 0 HD13 LEU A 81 26.218 3.133 12.347 1.00 0.00 H new ATOM 0 HD21 LEU A 81 29.080 2.389 11.453 1.00 0.00 H new ATOM 0 HD22 LEU A 81 27.686 1.286 11.368 1.00 0.00 H new ATOM 0 HD23 LEU A 81 28.646 1.621 9.907 1.00 0.00 H new TER 693 LEU A 81