USER MOD reduce.3.24.130724 H: found=0, std=0, add=503, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 504 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 6 GLN : amide:sc= 0.309 K(o=2,f=1.4) USER MOD Set 1.2: A 35 GLN : amide:sc= 0.744 X(o=2,f=1.7) USER MOD Set 1.3: A 48 THR OG1 : rot 70:sc= 0.956 USER MOD Set 2.1: A 39 GLN :FLIP amide:sc= 0.156 F(o=-0.18,f=0.33) USER MOD Set 2.2: A 44 THR OG1 : rot 85:sc= 0.17 USER MOD Set 3.1: A 26 SER OG : rot -173:sc= -1.02! USER MOD Set 3.2: A 66 GLN : amide:sc= 0.631 K(o=-0.39,f=-5.2!) USER MOD Set 4.1: A 15 SER OG : rot 119:sc= 0.784 USER MOD Set 4.2: A 68 TYR OH : rot 180:sc= 0.654 USER MOD Single : A 4 MET CE :methyl 164:sc= -0.226 (180deg=-0.96) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 GLN :FLIP amide:sc= -1.43 F(o=-7.1!,f=-1.4) USER MOD Single : A 14 MET CE :methyl -162:sc= -1.75 (180deg=-2.42!) USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc=-1.26e-05 X(o=-1.3e-05,f=-0.0089) USER MOD Single : A 19 CYS SG : rot 139:sc= -0.11 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 SER OG : rot 78:sc= 0.0646 USER MOD Single : A 28 LYS NZ :NH3+ -142:sc= 0.688 (180deg=-0.43) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 37 LYS NZ :NH3+ -123:sc= 0.14 (180deg=-0.0212) USER MOD Single : A 51 SER OG : rot -65:sc= 1.05 USER MOD Single : A 52 SER OG : rot -42:sc= 0.0948 USER MOD Single : A 55 THR OG1 : rot -81:sc= 1.37 USER MOD Single : A 57 LYS NZ :NH3+ -165:sc= -0.0826 (180deg=-0.42) USER MOD ----------------------------------------------------------------- ATOM 28 N ALA A 3 16.909 -2.785 -0.030 1.00 0.00 N ATOM 29 CA ALA A 3 16.600 -3.121 1.355 1.00 0.00 C ATOM 30 C ALA A 3 15.094 -3.133 1.555 1.00 0.00 C ATOM 31 O ALA A 3 14.467 -2.077 1.632 1.00 0.00 O ATOM 32 CB ALA A 3 17.255 -2.127 2.302 1.00 0.00 C ATOM 0 HA ALA A 3 16.995 -4.113 1.576 1.00 0.00 H new ATOM 0 HB1 ALA A 3 17.014 -2.392 3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 3 18.336 -2.151 2.164 1.00 0.00 H new ATOM 0 HB3 ALA A 3 16.885 -1.124 2.090 1.00 0.00 H new ATOM 38 N MET A 4 14.508 -4.317 1.635 1.00 0.00 N ATOM 39 CA MET A 4 13.058 -4.428 1.665 1.00 0.00 C ATOM 40 C MET A 4 12.504 -4.406 3.082 1.00 0.00 C ATOM 41 O MET A 4 13.116 -4.917 4.022 1.00 0.00 O ATOM 42 CB MET A 4 12.571 -5.682 0.930 1.00 0.00 C ATOM 43 CG MET A 4 13.166 -6.981 1.440 1.00 0.00 C ATOM 44 SD MET A 4 12.380 -8.425 0.699 1.00 0.00 S ATOM 45 CE MET A 4 12.393 -7.965 -1.034 1.00 0.00 C ATOM 0 H MET A 4 15.007 -5.205 1.680 1.00 0.00 H new ATOM 0 HA MET A 4 12.677 -3.549 1.144 1.00 0.00 H new ATOM 0 HB2 MET A 4 11.486 -5.737 1.012 1.00 0.00 H new ATOM 0 HB3 MET A 4 12.806 -5.581 -0.130 1.00 0.00 H new ATOM 0 HG2 MET A 4 14.234 -6.999 1.224 1.00 0.00 H new ATOM 0 HG3 MET A 4 13.059 -7.027 2.524 1.00 0.00 H new ATOM 0 HE1 MET A 4 12.209 -8.848 -1.646 1.00 0.00 H new ATOM 0 HE2 MET A 4 11.614 -7.226 -1.220 1.00 0.00 H new ATOM 0 HE3 MET A 4 13.364 -7.541 -1.291 1.00 0.00 H new ATOM 55 N GLU A 5 11.344 -3.780 3.215 1.00 0.00 N ATOM 56 CA GLU A 5 10.605 -3.743 4.466 1.00 0.00 C ATOM 57 C GLU A 5 9.199 -4.288 4.246 1.00 0.00 C ATOM 58 O GLU A 5 8.557 -3.969 3.242 1.00 0.00 O ATOM 59 CB GLU A 5 10.527 -2.311 5.004 1.00 0.00 C ATOM 60 CG GLU A 5 11.885 -1.711 5.333 1.00 0.00 C ATOM 61 CD GLU A 5 11.779 -0.429 6.130 1.00 0.00 C ATOM 62 OE1 GLU A 5 11.491 0.629 5.537 1.00 0.00 O ATOM 63 OE2 GLU A 5 11.989 -0.475 7.361 1.00 0.00 O ATOM 0 H GLU A 5 10.887 -3.280 2.452 1.00 0.00 H new ATOM 0 HA GLU A 5 11.126 -4.361 5.198 1.00 0.00 H new ATOM 0 HB2 GLU A 5 10.029 -1.681 4.267 1.00 0.00 H new ATOM 0 HB3 GLU A 5 9.908 -2.302 5.901 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.472 -2.437 5.896 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.425 -1.515 4.407 1.00 0.00 H new ATOM 70 N GLN A 6 8.730 -5.116 5.168 1.00 0.00 N ATOM 71 CA GLN A 6 7.394 -5.686 5.070 1.00 0.00 C ATOM 72 C GLN A 6 6.481 -5.057 6.107 1.00 0.00 C ATOM 73 O GLN A 6 6.707 -5.188 7.312 1.00 0.00 O ATOM 74 CB GLN A 6 7.436 -7.204 5.256 1.00 0.00 C ATOM 75 CG GLN A 6 8.445 -7.891 4.354 1.00 0.00 C ATOM 76 CD GLN A 6 8.278 -9.393 4.321 1.00 0.00 C ATOM 77 OE1 GLN A 6 8.850 -10.114 5.136 1.00 0.00 O ATOM 78 NE2 GLN A 6 7.505 -9.874 3.361 1.00 0.00 N ATOM 0 H GLN A 6 9.255 -5.408 5.992 1.00 0.00 H new ATOM 0 HA GLN A 6 7.002 -5.473 4.075 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.675 -7.429 6.295 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.445 -7.615 5.061 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.347 -7.497 3.342 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.452 -7.650 4.694 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.050 -9.238 2.706 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.364 -10.881 3.276 1.00 0.00 H new ATOM 87 N LEU A 7 5.450 -4.376 5.636 1.00 0.00 N ATOM 88 CA LEU A 7 4.563 -3.634 6.514 1.00 0.00 C ATOM 89 C LEU A 7 3.105 -3.904 6.165 1.00 0.00 C ATOM 90 O LEU A 7 2.754 -4.052 4.994 1.00 0.00 O ATOM 91 CB LEU A 7 4.858 -2.136 6.394 1.00 0.00 C ATOM 92 CG LEU A 7 4.129 -1.244 7.398 1.00 0.00 C ATOM 93 CD1 LEU A 7 4.617 -1.523 8.812 1.00 0.00 C ATOM 94 CD2 LEU A 7 4.325 0.218 7.040 1.00 0.00 C ATOM 0 H LEU A 7 5.207 -4.322 4.647 1.00 0.00 H new ATOM 0 HA LEU A 7 4.736 -3.960 7.540 1.00 0.00 H new ATOM 0 HB2 LEU A 7 5.931 -1.983 6.510 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.597 -1.811 5.387 1.00 0.00 H new ATOM 0 HG LEU A 7 3.063 -1.469 7.356 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.087 -0.879 9.514 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.427 -2.567 9.063 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.687 -1.324 8.874 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.801 0.843 7.763 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.388 0.457 7.057 1.00 0.00 H new ATOM 0 HD23 LEU A 7 3.927 0.405 6.043 1.00 0.00 H new ATOM 106 N THR A 8 2.267 -3.984 7.188 1.00 0.00 N ATOM 107 CA THR A 8 0.837 -4.136 6.998 1.00 0.00 C ATOM 108 C THR A 8 0.146 -2.784 7.169 1.00 0.00 C ATOM 109 O THR A 8 0.052 -2.263 8.278 1.00 0.00 O ATOM 110 CB THR A 8 0.246 -5.145 8.005 1.00 0.00 C ATOM 111 OG1 THR A 8 1.021 -6.353 8.002 1.00 0.00 O ATOM 112 CG2 THR A 8 -1.199 -5.471 7.663 1.00 0.00 C ATOM 0 H THR A 8 2.559 -3.946 8.165 1.00 0.00 H new ATOM 0 HA THR A 8 0.667 -4.514 5.990 1.00 0.00 H new ATOM 0 HB THR A 8 0.277 -4.692 8.996 1.00 0.00 H new ATOM 0 HG1 THR A 8 0.641 -6.987 8.645 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.592 -6.184 8.387 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.794 -4.558 7.692 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.248 -5.905 6.664 1.00 0.00 H new ATOM 120 N LEU A 9 -0.310 -2.213 6.067 1.00 0.00 N ATOM 121 CA LEU A 9 -0.961 -0.907 6.093 1.00 0.00 C ATOM 122 C LEU A 9 -2.446 -1.067 6.382 1.00 0.00 C ATOM 123 O LEU A 9 -3.067 -2.016 5.910 1.00 0.00 O ATOM 124 CB LEU A 9 -0.782 -0.175 4.754 1.00 0.00 C ATOM 125 CG LEU A 9 0.629 0.345 4.446 1.00 0.00 C ATOM 126 CD1 LEU A 9 1.605 -0.795 4.199 1.00 0.00 C ATOM 127 CD2 LEU A 9 0.587 1.269 3.241 1.00 0.00 C ATOM 0 H LEU A 9 -0.243 -2.632 5.139 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.495 -0.317 6.882 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -1.080 -0.851 3.952 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.470 0.670 4.731 1.00 0.00 H new ATOM 0 HG LEU A 9 0.981 0.899 5.317 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.593 -0.388 3.984 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.658 -1.427 5.085 1.00 0.00 H new ATOM 0 HD13 LEU A 9 1.265 -1.388 3.350 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.591 1.635 3.028 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.208 0.723 2.377 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -0.069 2.113 3.453 1.00 0.00 H new ATOM 139 N GLN A 10 -3.011 -0.154 7.159 1.00 0.00 N ATOM 140 CA GLN A 10 -4.442 -0.171 7.421 1.00 0.00 C ATOM 141 C GLN A 10 -5.154 0.785 6.470 1.00 0.00 C ATOM 142 O GLN A 10 -4.609 1.824 6.099 1.00 0.00 O ATOM 143 CB GLN A 10 -4.735 0.158 8.895 1.00 0.00 C ATOM 144 CG GLN A 10 -4.277 1.539 9.352 1.00 0.00 C ATOM 145 CD GLN A 10 -5.296 2.632 9.070 1.00 0.00 C ATOM 146 OE1 GLN A 10 -6.573 2.276 9.083 1.00 0.00 O flip ATOM 147 NE2 GLN A 10 -4.937 3.787 8.850 1.00 0.00 N flip ATOM 0 H GLN A 10 -2.504 0.603 7.616 1.00 0.00 H new ATOM 0 HA GLN A 10 -4.826 -1.175 7.239 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -5.809 0.074 9.064 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -4.254 -0.593 9.522 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.071 1.511 10.422 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.340 1.787 8.853 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.944 4.021 8.849 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -5.632 4.511 8.669 1.00 0.00 H new ATOM 156 N VAL A 11 -6.355 0.417 6.054 1.00 0.00 N ATOM 157 CA VAL A 11 -7.070 1.164 5.029 1.00 0.00 C ATOM 158 C VAL A 11 -8.428 1.638 5.531 1.00 0.00 C ATOM 159 O VAL A 11 -9.349 0.838 5.710 1.00 0.00 O ATOM 160 CB VAL A 11 -7.284 0.299 3.770 1.00 0.00 C ATOM 161 CG1 VAL A 11 -7.827 1.135 2.622 1.00 0.00 C ATOM 162 CG2 VAL A 11 -5.995 -0.407 3.373 1.00 0.00 C ATOM 0 H VAL A 11 -6.857 -0.396 6.411 1.00 0.00 H new ATOM 0 HA VAL A 11 -6.457 2.031 4.782 1.00 0.00 H new ATOM 0 HB VAL A 11 -8.025 -0.464 4.006 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -7.969 0.502 1.746 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -8.782 1.574 2.911 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -7.120 1.930 2.384 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -6.170 -1.011 2.483 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.224 0.334 3.163 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -5.666 -1.051 4.189 1.00 0.00 H new ATOM 172 N GLU A 12 -8.555 2.935 5.757 1.00 0.00 N ATOM 173 CA GLU A 12 -9.827 3.507 6.167 1.00 0.00 C ATOM 174 C GLU A 12 -10.584 4.075 4.974 1.00 0.00 C ATOM 175 O GLU A 12 -10.131 5.023 4.325 1.00 0.00 O ATOM 176 CB GLU A 12 -9.618 4.589 7.224 1.00 0.00 C ATOM 177 CG GLU A 12 -9.390 4.035 8.618 1.00 0.00 C ATOM 178 CD GLU A 12 -10.612 3.321 9.156 1.00 0.00 C ATOM 179 OE1 GLU A 12 -10.749 2.101 8.923 1.00 0.00 O ATOM 180 OE2 GLU A 12 -11.448 3.978 9.810 1.00 0.00 O ATOM 0 H GLU A 12 -7.796 3.610 5.664 1.00 0.00 H new ATOM 0 HA GLU A 12 -10.426 2.706 6.601 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.763 5.203 6.941 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -10.489 5.244 7.240 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -8.547 3.345 8.599 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -9.121 4.849 9.291 1.00 0.00 H new ATOM 187 N GLY A 13 -11.729 3.472 4.682 1.00 0.00 N ATOM 188 CA GLY A 13 -12.580 3.963 3.622 1.00 0.00 C ATOM 189 C GLY A 13 -12.693 2.997 2.460 1.00 0.00 C ATOM 190 O GLY A 13 -12.701 3.421 1.306 1.00 0.00 O ATOM 0 H GLY A 13 -12.083 2.646 5.165 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -13.575 4.159 4.023 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -12.189 4.914 3.260 1.00 0.00 H new ATOM 194 N MET A 14 -12.777 1.702 2.762 1.00 0.00 N ATOM 195 CA MET A 14 -12.917 0.677 1.725 1.00 0.00 C ATOM 196 C MET A 14 -14.139 0.937 0.845 1.00 0.00 C ATOM 197 O MET A 14 -15.279 0.919 1.312 1.00 0.00 O ATOM 198 CB MET A 14 -13.007 -0.722 2.346 1.00 0.00 C ATOM 199 CG MET A 14 -11.664 -1.298 2.781 1.00 0.00 C ATOM 200 SD MET A 14 -10.509 -1.476 1.404 1.00 0.00 S ATOM 201 CE MET A 14 -9.199 -2.433 2.158 1.00 0.00 C ATOM 0 H MET A 14 -12.751 1.337 3.714 1.00 0.00 H new ATOM 0 HA MET A 14 -12.027 0.727 1.098 1.00 0.00 H new ATOM 0 HB2 MET A 14 -13.670 -0.682 3.210 1.00 0.00 H new ATOM 0 HB3 MET A 14 -13.464 -1.399 1.625 1.00 0.00 H new ATOM 0 HG2 MET A 14 -11.223 -0.651 3.539 1.00 0.00 H new ATOM 0 HG3 MET A 14 -11.823 -2.271 3.246 1.00 0.00 H new ATOM 0 HE1 MET A 14 -8.295 -2.351 1.555 1.00 0.00 H new ATOM 0 HE2 MET A 14 -9.002 -2.053 3.161 1.00 0.00 H new ATOM 0 HE3 MET A 14 -9.501 -3.479 2.219 1.00 0.00 H new ATOM 211 N SER A 15 -13.885 1.186 -0.432 1.00 0.00 N ATOM 212 CA SER A 15 -14.937 1.466 -1.396 1.00 0.00 C ATOM 213 C SER A 15 -15.423 0.178 -2.064 1.00 0.00 C ATOM 214 O SER A 15 -15.191 -0.039 -3.257 1.00 0.00 O ATOM 215 CB SER A 15 -14.410 2.431 -2.458 1.00 0.00 C ATOM 216 OG SER A 15 -13.687 3.497 -1.864 1.00 0.00 O ATOM 0 H SER A 15 -12.945 1.199 -0.827 1.00 0.00 H new ATOM 0 HA SER A 15 -15.779 1.918 -0.871 1.00 0.00 H new ATOM 0 HB2 SER A 15 -13.766 1.894 -3.155 1.00 0.00 H new ATOM 0 HB3 SER A 15 -15.243 2.830 -3.037 1.00 0.00 H new ATOM 0 HG SER A 15 -12.763 3.488 -2.191 1.00 0.00 H new ATOM 222 N CYS A 16 -16.067 -0.678 -1.276 1.00 0.00 N ATOM 223 CA CYS A 16 -16.617 -1.943 -1.765 1.00 0.00 C ATOM 224 C CYS A 16 -15.532 -2.788 -2.443 1.00 0.00 C ATOM 225 O CYS A 16 -14.556 -3.179 -1.806 1.00 0.00 O ATOM 226 CB CYS A 16 -17.784 -1.681 -2.722 1.00 0.00 C ATOM 227 SG CYS A 16 -19.080 -0.628 -2.032 1.00 0.00 S ATOM 0 H CYS A 16 -16.223 -0.517 -0.281 1.00 0.00 H new ATOM 0 HA CYS A 16 -16.992 -2.507 -0.911 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -17.398 -1.217 -3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -18.223 -2.635 -3.013 1.00 0.00 H new ATOM 0 HG CYS A 16 -20.020 -0.462 -2.914 1.00 0.00 H new ATOM 233 N GLY A 17 -15.695 -3.059 -3.735 1.00 0.00 N ATOM 234 CA GLY A 17 -14.698 -3.826 -4.459 1.00 0.00 C ATOM 235 C GLY A 17 -13.796 -2.944 -5.301 1.00 0.00 C ATOM 236 O GLY A 17 -12.860 -3.423 -5.939 1.00 0.00 O ATOM 0 H GLY A 17 -16.497 -2.762 -4.291 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -14.092 -4.391 -3.751 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -15.197 -4.551 -5.102 1.00 0.00 H new ATOM 240 N HIS A 18 -14.073 -1.647 -5.289 1.00 0.00 N ATOM 241 CA HIS A 18 -13.297 -0.689 -6.072 1.00 0.00 C ATOM 242 C HIS A 18 -11.930 -0.479 -5.439 1.00 0.00 C ATOM 243 O HIS A 18 -10.897 -0.529 -6.110 1.00 0.00 O ATOM 244 CB HIS A 18 -14.026 0.659 -6.162 1.00 0.00 C ATOM 245 CG HIS A 18 -15.303 0.623 -6.945 1.00 0.00 C ATOM 246 ND1 HIS A 18 -15.476 1.302 -8.132 1.00 0.00 N ATOM 247 CD2 HIS A 18 -16.480 0.004 -6.697 1.00 0.00 C ATOM 248 CE1 HIS A 18 -16.701 1.095 -8.582 1.00 0.00 C ATOM 249 NE2 HIS A 18 -17.329 0.309 -7.729 1.00 0.00 N ATOM 0 H HIS A 18 -14.830 -1.232 -4.746 1.00 0.00 H new ATOM 0 HA HIS A 18 -13.176 -1.094 -7.077 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -14.243 1.009 -5.153 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -13.357 1.390 -6.616 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -16.709 -0.616 -5.843 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -17.117 1.500 -9.493 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -18.290 -0.019 -7.822 1.00 0.00 H new ATOM 258 N CYS A 19 -11.942 -0.271 -4.131 1.00 0.00 N ATOM 259 CA CYS A 19 -10.732 0.022 -3.376 1.00 0.00 C ATOM 260 C CYS A 19 -9.692 -1.080 -3.527 1.00 0.00 C ATOM 261 O CYS A 19 -8.495 -0.807 -3.543 1.00 0.00 O ATOM 262 CB CYS A 19 -11.089 0.192 -1.908 1.00 0.00 C ATOM 263 SG CYS A 19 -12.121 -1.145 -1.270 1.00 0.00 S ATOM 0 H CYS A 19 -12.789 -0.300 -3.563 1.00 0.00 H new ATOM 0 HA CYS A 19 -10.299 0.942 -3.769 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -10.172 0.247 -1.321 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -11.610 1.140 -1.774 1.00 0.00 H new ATOM 0 HG CYS A 19 -11.715 -1.476 -0.080 1.00 0.00 H new ATOM 269 N VAL A 20 -10.165 -2.317 -3.656 1.00 0.00 N ATOM 270 CA VAL A 20 -9.292 -3.482 -3.733 1.00 0.00 C ATOM 271 C VAL A 20 -8.215 -3.296 -4.798 1.00 0.00 C ATOM 272 O VAL A 20 -7.024 -3.241 -4.488 1.00 0.00 O ATOM 273 CB VAL A 20 -10.096 -4.763 -4.041 1.00 0.00 C ATOM 274 CG1 VAL A 20 -9.197 -5.988 -4.010 1.00 0.00 C ATOM 275 CG2 VAL A 20 -11.251 -4.920 -3.064 1.00 0.00 C ATOM 0 H VAL A 20 -11.159 -2.538 -3.710 1.00 0.00 H new ATOM 0 HA VAL A 20 -8.815 -3.587 -2.759 1.00 0.00 H new ATOM 0 HB VAL A 20 -10.507 -4.671 -5.046 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -9.787 -6.878 -4.230 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -8.410 -5.881 -4.756 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -8.749 -6.085 -3.021 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -11.805 -5.829 -3.299 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -10.862 -4.984 -2.048 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -11.915 -4.059 -3.144 1.00 0.00 H new ATOM 285 N ASN A 21 -8.639 -3.179 -6.048 1.00 0.00 N ATOM 286 CA ASN A 21 -7.704 -3.016 -7.153 1.00 0.00 C ATOM 287 C ASN A 21 -7.084 -1.623 -7.136 1.00 0.00 C ATOM 288 O ASN A 21 -5.915 -1.453 -7.486 1.00 0.00 O ATOM 289 CB ASN A 21 -8.397 -3.281 -8.494 1.00 0.00 C ATOM 290 CG ASN A 21 -7.439 -3.191 -9.671 1.00 0.00 C ATOM 291 OD1 ASN A 21 -6.739 -4.152 -9.990 1.00 0.00 O ATOM 292 ND2 ASN A 21 -7.417 -2.049 -10.341 1.00 0.00 N ATOM 0 H ASN A 21 -9.621 -3.194 -6.323 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.905 -3.747 -7.031 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.852 -4.271 -8.475 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.204 -2.562 -8.631 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.806 -1.945 -11.151 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.011 -1.274 -10.047 1.00 0.00 H new ATOM 299 N ALA A 22 -7.865 -0.635 -6.705 1.00 0.00 N ATOM 300 CA ALA A 22 -7.394 0.745 -6.658 1.00 0.00 C ATOM 301 C ALA A 22 -6.146 0.885 -5.791 1.00 0.00 C ATOM 302 O ALA A 22 -5.134 1.425 -6.236 1.00 0.00 O ATOM 303 CB ALA A 22 -8.491 1.664 -6.151 1.00 0.00 C ATOM 0 H ALA A 22 -8.824 -0.765 -6.384 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.128 1.036 -7.674 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.122 2.689 -6.122 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.351 1.606 -6.818 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.788 1.357 -5.148 1.00 0.00 H new ATOM 309 N ILE A 23 -6.210 0.388 -4.559 1.00 0.00 N ATOM 310 CA ILE A 23 -5.086 0.510 -3.644 1.00 0.00 C ATOM 311 C ILE A 23 -3.994 -0.500 -3.988 1.00 0.00 C ATOM 312 O ILE A 23 -2.806 -0.220 -3.829 1.00 0.00 O ATOM 313 CB ILE A 23 -5.503 0.366 -2.161 1.00 0.00 C ATOM 314 CG1 ILE A 23 -4.327 0.727 -1.250 1.00 0.00 C ATOM 315 CG2 ILE A 23 -5.998 -1.042 -1.856 1.00 0.00 C ATOM 316 CD1 ILE A 23 -4.681 0.765 0.222 1.00 0.00 C ATOM 0 H ILE A 23 -7.021 -0.098 -4.176 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.693 1.519 -3.769 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.327 1.054 -1.972 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.526 0.003 -1.403 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.937 1.701 -1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.283 -1.108 -0.806 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -6.862 -1.267 -2.481 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -5.204 -1.760 -2.063 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -3.796 1.028 0.802 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -5.459 1.509 0.390 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -5.042 -0.215 0.535 1.00 0.00 H new ATOM 328 N GLU A 24 -4.395 -1.675 -4.464 1.00 0.00 N ATOM 329 CA GLU A 24 -3.432 -2.679 -4.890 1.00 0.00 C ATOM 330 C GLU A 24 -2.513 -2.097 -5.960 1.00 0.00 C ATOM 331 O GLU A 24 -1.294 -2.253 -5.898 1.00 0.00 O ATOM 332 CB GLU A 24 -4.156 -3.922 -5.412 1.00 0.00 C ATOM 333 CG GLU A 24 -3.227 -5.037 -5.866 1.00 0.00 C ATOM 334 CD GLU A 24 -3.988 -6.256 -6.339 1.00 0.00 C ATOM 335 OE1 GLU A 24 -4.554 -6.211 -7.452 1.00 0.00 O ATOM 336 OE2 GLU A 24 -4.030 -7.264 -5.600 1.00 0.00 O ATOM 0 H GLU A 24 -5.372 -1.952 -4.563 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.824 -2.975 -4.035 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -4.809 -4.305 -4.628 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -4.795 -3.633 -6.247 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -2.591 -4.672 -6.672 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -2.569 -5.318 -5.043 1.00 0.00 H new ATOM 343 N SER A 25 -3.100 -1.399 -6.925 1.00 0.00 N ATOM 344 CA SER A 25 -2.318 -0.769 -7.977 1.00 0.00 C ATOM 345 C SER A 25 -1.559 0.455 -7.484 1.00 0.00 C ATOM 346 O SER A 25 -0.408 0.639 -7.851 1.00 0.00 O ATOM 347 CB SER A 25 -3.182 -0.364 -9.162 1.00 0.00 C ATOM 348 OG SER A 25 -3.778 -1.491 -9.782 1.00 0.00 O ATOM 0 H SER A 25 -4.107 -1.257 -6.999 1.00 0.00 H new ATOM 0 HA SER A 25 -1.599 -1.524 -8.295 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.960 0.322 -8.828 1.00 0.00 H new ATOM 0 HB3 SER A 25 -2.574 0.173 -9.890 1.00 0.00 H new ATOM 0 HG SER A 25 -4.542 -1.792 -9.248 1.00 0.00 H new ATOM 354 N SER A 26 -2.186 1.297 -6.668 1.00 0.00 N ATOM 355 CA SER A 26 -1.531 2.523 -6.221 1.00 0.00 C ATOM 356 C SER A 26 -0.245 2.199 -5.473 1.00 0.00 C ATOM 357 O SER A 26 0.702 2.980 -5.481 1.00 0.00 O ATOM 358 CB SER A 26 -2.466 3.365 -5.353 1.00 0.00 C ATOM 359 OG SER A 26 -3.012 2.605 -4.293 1.00 0.00 O ATOM 0 H SER A 26 -3.130 1.158 -6.308 1.00 0.00 H new ATOM 0 HA SER A 26 -1.278 3.111 -7.103 1.00 0.00 H new ATOM 0 HB2 SER A 26 -1.920 4.217 -4.948 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.272 3.766 -5.967 1.00 0.00 H new ATOM 0 HG SER A 26 -3.686 3.138 -3.821 1.00 0.00 H new ATOM 365 N VAL A 27 -0.218 1.039 -4.836 1.00 0.00 N ATOM 366 CA VAL A 27 1.000 0.547 -4.223 1.00 0.00 C ATOM 367 C VAL A 27 1.891 -0.137 -5.264 1.00 0.00 C ATOM 368 O VAL A 27 3.069 0.172 -5.373 1.00 0.00 O ATOM 369 CB VAL A 27 0.698 -0.443 -3.078 1.00 0.00 C ATOM 370 CG1 VAL A 27 1.982 -0.925 -2.429 1.00 0.00 C ATOM 371 CG2 VAL A 27 -0.216 0.193 -2.045 1.00 0.00 C ATOM 0 H VAL A 27 -1.025 0.424 -4.731 1.00 0.00 H new ATOM 0 HA VAL A 27 1.523 1.409 -3.808 1.00 0.00 H new ATOM 0 HB VAL A 27 0.186 -1.306 -3.504 1.00 0.00 H new ATOM 0 HG11 VAL A 27 1.744 -1.622 -1.625 1.00 0.00 H new ATOM 0 HG12 VAL A 27 2.600 -1.427 -3.173 1.00 0.00 H new ATOM 0 HG13 VAL A 27 2.526 -0.073 -2.022 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.416 -0.522 -1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.266 1.077 -1.628 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.155 0.481 -2.518 1.00 0.00 H new ATOM 381 N LYS A 28 1.316 -1.048 -6.040 1.00 0.00 N ATOM 382 CA LYS A 28 2.088 -1.847 -6.993 1.00 0.00 C ATOM 383 C LYS A 28 2.732 -0.986 -8.084 1.00 0.00 C ATOM 384 O LYS A 28 3.872 -1.227 -8.475 1.00 0.00 O ATOM 385 CB LYS A 28 1.196 -2.921 -7.629 1.00 0.00 C ATOM 386 CG LYS A 28 1.920 -3.891 -8.562 1.00 0.00 C ATOM 387 CD LYS A 28 2.888 -4.809 -7.820 1.00 0.00 C ATOM 388 CE LYS A 28 4.219 -4.136 -7.528 1.00 0.00 C ATOM 389 NZ LYS A 28 4.967 -3.810 -8.772 1.00 0.00 N ATOM 0 H LYS A 28 0.317 -1.254 -6.030 1.00 0.00 H new ATOM 0 HA LYS A 28 2.894 -2.325 -6.436 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.719 -3.493 -6.834 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.401 -2.428 -8.188 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.185 -4.497 -9.092 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.468 -3.324 -9.315 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.433 -5.130 -6.883 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.061 -5.706 -8.414 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.045 -3.222 -6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 28 4.826 -4.790 -6.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.983 -3.974 -8.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 4.631 -4.416 -9.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.811 -2.812 -9.020 1.00 0.00 H new ATOM 403 N GLU A 29 2.008 0.008 -8.574 1.00 0.00 N ATOM 404 CA GLU A 29 2.522 0.880 -9.626 1.00 0.00 C ATOM 405 C GLU A 29 3.689 1.708 -9.116 1.00 0.00 C ATOM 406 O GLU A 29 4.563 2.122 -9.880 1.00 0.00 O ATOM 407 CB GLU A 29 1.422 1.793 -10.146 1.00 0.00 C ATOM 408 CG GLU A 29 0.406 1.043 -10.980 1.00 0.00 C ATOM 409 CD GLU A 29 0.933 0.675 -12.351 1.00 0.00 C ATOM 410 OE1 GLU A 29 1.679 -0.322 -12.464 1.00 0.00 O ATOM 411 OE2 GLU A 29 0.598 1.375 -13.327 1.00 0.00 O ATOM 0 H GLU A 29 1.063 0.233 -8.262 1.00 0.00 H new ATOM 0 HA GLU A 29 2.874 0.252 -10.445 1.00 0.00 H new ATOM 0 HB2 GLU A 29 0.919 2.269 -9.304 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.865 2.589 -10.745 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.109 0.136 -10.454 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.489 1.655 -11.091 1.00 0.00 H new ATOM 418 N LEU A 30 3.685 1.942 -7.818 1.00 0.00 N ATOM 419 CA LEU A 30 4.751 2.691 -7.160 1.00 0.00 C ATOM 420 C LEU A 30 6.098 1.985 -7.305 1.00 0.00 C ATOM 421 O LEU A 30 6.221 0.783 -7.047 1.00 0.00 O ATOM 422 CB LEU A 30 4.414 2.905 -5.683 1.00 0.00 C ATOM 423 CG LEU A 30 3.950 4.317 -5.315 1.00 0.00 C ATOM 424 CD1 LEU A 30 5.142 5.253 -5.208 1.00 0.00 C ATOM 425 CD2 LEU A 30 2.959 4.846 -6.343 1.00 0.00 C ATOM 0 H LEU A 30 2.949 1.622 -7.188 1.00 0.00 H new ATOM 0 HA LEU A 30 4.831 3.662 -7.648 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.634 2.199 -5.399 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.295 2.663 -5.088 1.00 0.00 H new ATOM 0 HG LEU A 30 3.450 4.270 -4.348 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.797 6.253 -4.946 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.822 4.890 -4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.664 5.288 -6.164 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.643 5.850 -6.061 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.434 4.877 -7.324 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.090 4.190 -6.381 1.00 0.00 H new ATOM 437 N ASN A 31 7.096 2.744 -7.739 1.00 0.00 N ATOM 438 CA ASN A 31 8.447 2.224 -7.937 1.00 0.00 C ATOM 439 C ASN A 31 9.072 1.812 -6.611 1.00 0.00 C ATOM 440 O ASN A 31 9.071 2.578 -5.650 1.00 0.00 O ATOM 441 CB ASN A 31 9.327 3.282 -8.612 1.00 0.00 C ATOM 442 CG ASN A 31 10.748 2.799 -8.851 1.00 0.00 C ATOM 443 OD1 ASN A 31 10.984 1.622 -9.124 1.00 0.00 O ATOM 444 ND2 ASN A 31 11.707 3.703 -8.729 1.00 0.00 N ATOM 0 H ASN A 31 6.995 3.734 -7.964 1.00 0.00 H new ATOM 0 HA ASN A 31 8.379 1.345 -8.578 1.00 0.00 H new ATOM 0 HB2 ASN A 31 8.880 3.567 -9.564 1.00 0.00 H new ATOM 0 HB3 ASN A 31 9.352 4.178 -7.991 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.682 3.434 -8.862 1.00 0.00 H new ATOM 0 HD22 ASN A 31 11.471 4.669 -8.502 1.00 0.00 H new ATOM 451 N GLY A 32 9.604 0.600 -6.562 1.00 0.00 N ATOM 452 CA GLY A 32 10.250 0.122 -5.360 1.00 0.00 C ATOM 453 C GLY A 32 9.419 -0.909 -4.630 1.00 0.00 C ATOM 454 O GLY A 32 9.913 -1.592 -3.734 1.00 0.00 O ATOM 0 H GLY A 32 9.599 -0.063 -7.337 1.00 0.00 H new ATOM 0 HA2 GLY A 32 11.217 -0.311 -5.618 1.00 0.00 H new ATOM 0 HA3 GLY A 32 10.445 0.964 -4.696 1.00 0.00 H new ATOM 458 N VAL A 33 8.157 -1.029 -5.012 1.00 0.00 N ATOM 459 CA VAL A 33 7.260 -1.973 -4.375 1.00 0.00 C ATOM 460 C VAL A 33 7.461 -3.370 -4.936 1.00 0.00 C ATOM 461 O VAL A 33 7.267 -3.616 -6.126 1.00 0.00 O ATOM 462 CB VAL A 33 5.791 -1.543 -4.526 1.00 0.00 C ATOM 463 CG1 VAL A 33 4.852 -2.614 -3.992 1.00 0.00 C ATOM 464 CG2 VAL A 33 5.567 -0.233 -3.796 1.00 0.00 C ATOM 0 H VAL A 33 7.733 -0.482 -5.761 1.00 0.00 H new ATOM 0 HA VAL A 33 7.499 -1.986 -3.312 1.00 0.00 H new ATOM 0 HB VAL A 33 5.575 -1.407 -5.586 1.00 0.00 H new ATOM 0 HG11 VAL A 33 3.820 -2.285 -4.111 1.00 0.00 H new ATOM 0 HG12 VAL A 33 5.004 -3.540 -4.546 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.059 -2.785 -2.936 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.526 0.070 -3.904 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.800 -0.361 -2.739 1.00 0.00 H new ATOM 0 HG23 VAL A 33 6.214 0.535 -4.220 1.00 0.00 H new ATOM 474 N GLU A 34 7.848 -4.271 -4.057 1.00 0.00 N ATOM 475 CA GLU A 34 8.154 -5.638 -4.429 1.00 0.00 C ATOM 476 C GLU A 34 6.871 -6.455 -4.564 1.00 0.00 C ATOM 477 O GLU A 34 6.643 -7.107 -5.583 1.00 0.00 O ATOM 478 CB GLU A 34 9.092 -6.245 -3.381 1.00 0.00 C ATOM 479 CG GLU A 34 9.434 -7.707 -3.609 1.00 0.00 C ATOM 480 CD GLU A 34 10.050 -7.957 -4.972 1.00 0.00 C ATOM 481 OE1 GLU A 34 11.231 -7.601 -5.175 1.00 0.00 O ATOM 482 OE2 GLU A 34 9.356 -8.502 -5.849 1.00 0.00 O ATOM 0 H GLU A 34 7.960 -4.076 -3.062 1.00 0.00 H new ATOM 0 HA GLU A 34 8.653 -5.652 -5.398 1.00 0.00 H new ATOM 0 HB2 GLU A 34 10.017 -5.668 -3.362 1.00 0.00 H new ATOM 0 HB3 GLU A 34 8.632 -6.142 -2.398 1.00 0.00 H new ATOM 0 HG2 GLU A 34 10.126 -8.039 -2.835 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.530 -8.308 -3.507 1.00 0.00 H new ATOM 489 N GLN A 35 6.024 -6.404 -3.545 1.00 0.00 N ATOM 490 CA GLN A 35 4.767 -7.139 -3.574 1.00 0.00 C ATOM 491 C GLN A 35 3.706 -6.420 -2.754 1.00 0.00 C ATOM 492 O GLN A 35 4.027 -5.681 -1.818 1.00 0.00 O ATOM 493 CB GLN A 35 4.956 -8.566 -3.055 1.00 0.00 C ATOM 494 CG GLN A 35 5.278 -8.634 -1.579 1.00 0.00 C ATOM 495 CD GLN A 35 5.688 -10.020 -1.128 1.00 0.00 C ATOM 496 OE1 GLN A 35 5.274 -11.023 -1.706 1.00 0.00 O ATOM 497 NE2 GLN A 35 6.490 -10.086 -0.080 1.00 0.00 N ATOM 0 H GLN A 35 6.183 -5.865 -2.694 1.00 0.00 H new ATOM 0 HA GLN A 35 4.433 -7.191 -4.610 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.048 -9.137 -3.247 1.00 0.00 H new ATOM 0 HB3 GLN A 35 5.758 -9.045 -3.616 1.00 0.00 H new ATOM 0 HG2 GLN A 35 6.081 -7.932 -1.355 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.407 -8.314 -1.007 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.811 -9.229 0.371 1.00 0.00 H new ATOM 0 HE22 GLN A 35 6.788 -10.994 0.278 1.00 0.00 H new ATOM 506 N VAL A 36 2.450 -6.639 -3.114 1.00 0.00 N ATOM 507 CA VAL A 36 1.328 -6.023 -2.423 1.00 0.00 C ATOM 508 C VAL A 36 0.122 -6.965 -2.405 1.00 0.00 C ATOM 509 O VAL A 36 -0.275 -7.504 -3.441 1.00 0.00 O ATOM 510 CB VAL A 36 0.939 -4.677 -3.086 1.00 0.00 C ATOM 511 CG1 VAL A 36 0.678 -4.849 -4.576 1.00 0.00 C ATOM 512 CG2 VAL A 36 -0.273 -4.063 -2.405 1.00 0.00 C ATOM 0 H VAL A 36 2.181 -7.245 -3.889 1.00 0.00 H new ATOM 0 HA VAL A 36 1.636 -5.826 -1.396 1.00 0.00 H new ATOM 0 HB VAL A 36 1.783 -3.998 -2.965 1.00 0.00 H new ATOM 0 HG11 VAL A 36 0.408 -3.887 -5.011 1.00 0.00 H new ATOM 0 HG12 VAL A 36 1.578 -5.227 -5.062 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -0.138 -5.556 -4.723 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.524 -3.120 -2.890 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.119 -4.747 -2.481 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -0.047 -3.882 -1.354 1.00 0.00 H new ATOM 522 N LYS A 37 -0.436 -7.192 -1.222 1.00 0.00 N ATOM 523 CA LYS A 37 -1.637 -8.007 -1.091 1.00 0.00 C ATOM 524 C LYS A 37 -2.689 -7.264 -0.279 1.00 0.00 C ATOM 525 O LYS A 37 -2.537 -7.087 0.932 1.00 0.00 O ATOM 526 CB LYS A 37 -1.330 -9.355 -0.427 1.00 0.00 C ATOM 527 CG LYS A 37 -0.215 -10.140 -1.105 1.00 0.00 C ATOM 528 CD LYS A 37 -0.313 -11.633 -0.820 1.00 0.00 C ATOM 529 CE LYS A 37 -0.262 -11.951 0.668 1.00 0.00 C ATOM 530 NZ LYS A 37 1.016 -11.526 1.294 1.00 0.00 N ATOM 0 H LYS A 37 -0.077 -6.824 -0.341 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.018 -8.200 -2.094 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -1.057 -9.182 0.614 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.236 -9.961 -0.423 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -0.257 -9.973 -2.181 1.00 0.00 H new ATOM 0 HG3 LYS A 37 0.750 -9.768 -0.762 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -1.243 -12.018 -1.238 1.00 0.00 H new ATOM 0 HD3 LYS A 37 0.502 -12.150 -1.326 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -1.092 -11.456 1.171 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -0.395 -13.023 0.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 1.472 -12.346 1.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 1.647 -11.136 0.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.826 -10.799 2.012 1.00 0.00 H new ATOM 544 N VAL A 38 -3.740 -6.809 -0.949 1.00 0.00 N ATOM 545 CA VAL A 38 -4.817 -6.090 -0.279 1.00 0.00 C ATOM 546 C VAL A 38 -5.839 -7.057 0.327 1.00 0.00 C ATOM 547 O VAL A 38 -6.292 -8.002 -0.326 1.00 0.00 O ATOM 548 CB VAL A 38 -5.526 -5.095 -1.233 1.00 0.00 C ATOM 549 CG1 VAL A 38 -6.056 -5.797 -2.474 1.00 0.00 C ATOM 550 CG2 VAL A 38 -6.651 -4.362 -0.514 1.00 0.00 C ATOM 0 H VAL A 38 -3.870 -6.925 -1.954 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.359 -5.517 0.527 1.00 0.00 H new ATOM 0 HB VAL A 38 -4.785 -4.363 -1.553 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.547 -5.070 -3.121 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -5.229 -6.260 -3.011 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -6.773 -6.564 -2.180 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -7.133 -3.670 -1.204 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.384 -5.084 -0.153 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -6.242 -3.807 0.330 1.00 0.00 H new ATOM 560 N GLN A 39 -6.172 -6.824 1.588 1.00 0.00 N ATOM 561 CA GLN A 39 -7.161 -7.626 2.291 1.00 0.00 C ATOM 562 C GLN A 39 -8.425 -6.805 2.501 1.00 0.00 C ATOM 563 O GLN A 39 -8.411 -5.796 3.205 1.00 0.00 O ATOM 564 CB GLN A 39 -6.597 -8.097 3.633 1.00 0.00 C ATOM 565 CG GLN A 39 -5.304 -8.880 3.492 1.00 0.00 C ATOM 566 CD GLN A 39 -4.756 -9.395 4.812 1.00 0.00 C ATOM 567 OE1 GLN A 39 -4.980 -8.660 5.887 1.00 0.00 O flip ATOM 568 NE2 GLN A 39 -4.115 -10.444 4.854 1.00 0.00 N flip ATOM 0 H GLN A 39 -5.766 -6.076 2.151 1.00 0.00 H new ATOM 0 HA GLN A 39 -7.406 -8.505 1.694 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -6.423 -7.231 4.272 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -7.339 -8.719 4.134 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -5.472 -9.725 2.824 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -4.554 -8.245 3.020 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.963 -10.984 4.002 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.735 -10.774 5.741 1.00 0.00 H new ATOM 577 N LEU A 40 -9.514 -7.244 1.891 1.00 0.00 N ATOM 578 CA LEU A 40 -10.744 -6.464 1.859 1.00 0.00 C ATOM 579 C LEU A 40 -11.526 -6.621 3.165 1.00 0.00 C ATOM 580 O LEU A 40 -12.088 -5.655 3.680 1.00 0.00 O ATOM 581 CB LEU A 40 -11.592 -6.888 0.643 1.00 0.00 C ATOM 582 CG LEU A 40 -12.779 -5.980 0.273 1.00 0.00 C ATOM 583 CD1 LEU A 40 -14.004 -6.301 1.114 1.00 0.00 C ATOM 584 CD2 LEU A 40 -12.400 -4.513 0.426 1.00 0.00 C ATOM 0 H LEU A 40 -9.573 -8.141 1.409 1.00 0.00 H new ATOM 0 HA LEU A 40 -10.493 -5.408 1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -10.934 -6.956 -0.223 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -11.977 -7.890 0.830 1.00 0.00 H new ATOM 0 HG LEU A 40 -13.029 -6.170 -0.771 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -14.824 -5.643 0.828 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -14.297 -7.338 0.949 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -13.770 -6.153 2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -13.252 -3.887 0.160 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -12.115 -4.317 1.460 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -11.562 -4.283 -0.232 1.00 0.00 H new ATOM 596 N ALA A 41 -11.532 -7.831 3.710 1.00 0.00 N ATOM 597 CA ALA A 41 -12.296 -8.114 4.919 1.00 0.00 C ATOM 598 C ALA A 41 -11.718 -7.374 6.121 1.00 0.00 C ATOM 599 O ALA A 41 -12.444 -6.699 6.850 1.00 0.00 O ATOM 600 CB ALA A 41 -12.340 -9.611 5.183 1.00 0.00 C ATOM 0 H ALA A 41 -11.019 -8.629 3.336 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.315 -7.758 4.765 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.914 -9.804 6.089 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -12.812 -10.115 4.340 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.325 -9.988 5.309 1.00 0.00 H new ATOM 606 N GLU A 42 -10.411 -7.495 6.319 1.00 0.00 N ATOM 607 CA GLU A 42 -9.750 -6.843 7.445 1.00 0.00 C ATOM 608 C GLU A 42 -9.551 -5.352 7.199 1.00 0.00 C ATOM 609 O GLU A 42 -9.522 -4.561 8.141 1.00 0.00 O ATOM 610 CB GLU A 42 -8.405 -7.503 7.741 1.00 0.00 C ATOM 611 CG GLU A 42 -8.534 -8.896 8.332 1.00 0.00 C ATOM 612 CD GLU A 42 -7.215 -9.441 8.837 1.00 0.00 C ATOM 613 OE1 GLU A 42 -6.740 -8.964 9.891 1.00 0.00 O ATOM 614 OE2 GLU A 42 -6.649 -10.344 8.186 1.00 0.00 O ATOM 0 H GLU A 42 -9.789 -8.036 5.718 1.00 0.00 H new ATOM 0 HA GLU A 42 -10.403 -6.959 8.310 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -7.826 -7.560 6.819 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -7.844 -6.874 8.432 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.251 -8.873 9.153 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.936 -9.571 7.576 1.00 0.00 H new ATOM 621 N GLY A 43 -9.413 -4.970 5.940 1.00 0.00 N ATOM 622 CA GLY A 43 -9.195 -3.579 5.623 1.00 0.00 C ATOM 623 C GLY A 43 -7.738 -3.195 5.757 1.00 0.00 C ATOM 624 O GLY A 43 -7.417 -2.076 6.151 1.00 0.00 O ATOM 0 H GLY A 43 -9.448 -5.597 5.136 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.531 -3.381 4.605 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.797 -2.956 6.285 1.00 0.00 H new ATOM 628 N THR A 44 -6.855 -4.131 5.440 1.00 0.00 N ATOM 629 CA THR A 44 -5.425 -3.891 5.521 1.00 0.00 C ATOM 630 C THR A 44 -4.719 -4.373 4.255 1.00 0.00 C ATOM 631 O THR A 44 -5.284 -5.139 3.478 1.00 0.00 O ATOM 632 CB THR A 44 -4.818 -4.600 6.746 1.00 0.00 C ATOM 633 OG1 THR A 44 -5.296 -5.951 6.812 1.00 0.00 O ATOM 634 CG2 THR A 44 -5.170 -3.872 8.032 1.00 0.00 C ATOM 0 H THR A 44 -7.107 -5.067 5.123 1.00 0.00 H new ATOM 0 HA THR A 44 -5.278 -2.816 5.623 1.00 0.00 H new ATOM 0 HB THR A 44 -3.734 -4.598 6.636 1.00 0.00 H new ATOM 0 HG1 THR A 44 -4.736 -6.524 6.248 1.00 0.00 H new ATOM 0 HG21 THR A 44 -4.728 -4.396 8.879 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.782 -2.854 7.992 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.253 -3.843 8.149 1.00 0.00 H new ATOM 642 N VAL A 45 -3.494 -3.910 4.043 1.00 0.00 N ATOM 643 CA VAL A 45 -2.718 -4.300 2.875 1.00 0.00 C ATOM 644 C VAL A 45 -1.302 -4.706 3.279 1.00 0.00 C ATOM 645 O VAL A 45 -0.588 -3.935 3.921 1.00 0.00 O ATOM 646 CB VAL A 45 -2.632 -3.155 1.840 1.00 0.00 C ATOM 647 CG1 VAL A 45 -1.903 -3.612 0.591 1.00 0.00 C ATOM 648 CG2 VAL A 45 -4.014 -2.635 1.481 1.00 0.00 C ATOM 0 H VAL A 45 -3.016 -3.261 4.668 1.00 0.00 H new ATOM 0 HA VAL A 45 -3.231 -5.148 2.421 1.00 0.00 H new ATOM 0 HB VAL A 45 -2.068 -2.340 2.294 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -1.854 -2.790 -0.123 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -0.892 -3.925 0.853 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -2.438 -4.450 0.144 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.922 -1.831 0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.608 -3.444 1.056 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.505 -2.257 2.378 1.00 0.00 H new ATOM 658 N GLU A 46 -0.906 -5.918 2.909 1.00 0.00 N ATOM 659 CA GLU A 46 0.443 -6.402 3.180 1.00 0.00 C ATOM 660 C GLU A 46 1.375 -5.988 2.051 1.00 0.00 C ATOM 661 O GLU A 46 1.220 -6.440 0.915 1.00 0.00 O ATOM 662 CB GLU A 46 0.459 -7.925 3.310 1.00 0.00 C ATOM 663 CG GLU A 46 -0.496 -8.466 4.353 1.00 0.00 C ATOM 664 CD GLU A 46 -0.369 -9.964 4.516 1.00 0.00 C ATOM 665 OE1 GLU A 46 -0.694 -10.698 3.560 1.00 0.00 O ATOM 666 OE2 GLU A 46 0.070 -10.410 5.593 1.00 0.00 O ATOM 0 H GLU A 46 -1.502 -6.586 2.419 1.00 0.00 H new ATOM 0 HA GLU A 46 0.780 -5.964 4.120 1.00 0.00 H new ATOM 0 HB2 GLU A 46 0.211 -8.364 2.344 1.00 0.00 H new ATOM 0 HB3 GLU A 46 1.471 -8.247 3.557 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -0.302 -7.980 5.309 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -1.519 -8.218 4.071 1.00 0.00 H new ATOM 673 N VAL A 47 2.330 -5.127 2.358 1.00 0.00 N ATOM 674 CA VAL A 47 3.222 -4.596 1.340 1.00 0.00 C ATOM 675 C VAL A 47 4.686 -4.852 1.693 1.00 0.00 C ATOM 676 O VAL A 47 5.082 -4.781 2.856 1.00 0.00 O ATOM 677 CB VAL A 47 3.006 -3.078 1.151 1.00 0.00 C ATOM 678 CG1 VAL A 47 3.870 -2.543 0.023 1.00 0.00 C ATOM 679 CG2 VAL A 47 1.540 -2.764 0.894 1.00 0.00 C ATOM 0 H VAL A 47 2.508 -4.781 3.301 1.00 0.00 H new ATOM 0 HA VAL A 47 2.986 -5.113 0.410 1.00 0.00 H new ATOM 0 HB VAL A 47 3.304 -2.582 2.075 1.00 0.00 H new ATOM 0 HG11 VAL A 47 3.699 -1.472 -0.090 1.00 0.00 H new ATOM 0 HG12 VAL A 47 4.920 -2.721 0.254 1.00 0.00 H new ATOM 0 HG13 VAL A 47 3.611 -3.051 -0.906 1.00 0.00 H new ATOM 0 HG21 VAL A 47 1.415 -1.689 0.765 1.00 0.00 H new ATOM 0 HG22 VAL A 47 1.210 -3.279 -0.008 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.942 -3.099 1.742 1.00 0.00 H new ATOM 689 N THR A 48 5.476 -5.181 0.682 1.00 0.00 N ATOM 690 CA THR A 48 6.921 -5.269 0.828 1.00 0.00 C ATOM 691 C THR A 48 7.579 -4.321 -0.160 1.00 0.00 C ATOM 692 O THR A 48 7.358 -4.428 -1.367 1.00 0.00 O ATOM 693 CB THR A 48 7.434 -6.701 0.584 1.00 0.00 C ATOM 694 OG1 THR A 48 6.716 -7.622 1.417 1.00 0.00 O ATOM 695 CG2 THR A 48 8.926 -6.802 0.873 1.00 0.00 C ATOM 0 H THR A 48 5.137 -5.393 -0.256 1.00 0.00 H new ATOM 0 HA THR A 48 7.176 -4.993 1.851 1.00 0.00 H new ATOM 0 HB THR A 48 7.269 -6.951 -0.464 1.00 0.00 H new ATOM 0 HG1 THR A 48 5.792 -7.697 1.101 1.00 0.00 H new ATOM 0 HG21 THR A 48 9.263 -7.823 0.693 1.00 0.00 H new ATOM 0 HG22 THR A 48 9.470 -6.120 0.220 1.00 0.00 H new ATOM 0 HG23 THR A 48 9.114 -6.536 1.913 1.00 0.00 H new ATOM 703 N ILE A 49 8.360 -3.381 0.343 1.00 0.00 N ATOM 704 CA ILE A 49 8.961 -2.367 -0.509 1.00 0.00 C ATOM 705 C ILE A 49 10.460 -2.292 -0.324 1.00 0.00 C ATOM 706 O ILE A 49 10.987 -2.670 0.718 1.00 0.00 O ATOM 707 CB ILE A 49 8.387 -0.969 -0.227 1.00 0.00 C ATOM 708 CG1 ILE A 49 8.668 -0.554 1.220 1.00 0.00 C ATOM 709 CG2 ILE A 49 6.901 -0.958 -0.506 1.00 0.00 C ATOM 710 CD1 ILE A 49 8.708 0.945 1.420 1.00 0.00 C ATOM 0 H ILE A 49 8.593 -3.298 1.333 1.00 0.00 H new ATOM 0 HA ILE A 49 8.727 -2.667 -1.530 1.00 0.00 H new ATOM 0 HB ILE A 49 8.873 -0.249 -0.885 1.00 0.00 H new ATOM 0 HG12 ILE A 49 7.901 -0.979 1.867 1.00 0.00 H new ATOM 0 HG13 ILE A 49 9.621 -0.980 1.533 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.500 0.035 -0.304 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.725 -1.215 -1.551 1.00 0.00 H new ATOM 0 HG23 ILE A 49 6.405 -1.686 0.135 1.00 0.00 H new ATOM 0 HD11 ILE A 49 8.911 1.167 2.468 1.00 0.00 H new ATOM 0 HD12 ILE A 49 9.494 1.374 0.799 1.00 0.00 H new ATOM 0 HD13 ILE A 49 7.747 1.375 1.138 1.00 0.00 H new ATOM 722 N ASP A 50 11.130 -1.783 -1.338 1.00 0.00 N ATOM 723 CA ASP A 50 12.544 -1.493 -1.252 1.00 0.00 C ATOM 724 C ASP A 50 12.717 -0.096 -0.673 1.00 0.00 C ATOM 725 O ASP A 50 12.508 0.903 -1.364 1.00 0.00 O ATOM 726 CB ASP A 50 13.189 -1.581 -2.635 1.00 0.00 C ATOM 727 CG ASP A 50 14.704 -1.574 -2.586 1.00 0.00 C ATOM 728 OD1 ASP A 50 15.279 -1.124 -1.568 1.00 0.00 O ATOM 729 OD2 ASP A 50 15.323 -2.026 -3.572 1.00 0.00 O ATOM 0 H ASP A 50 10.710 -1.560 -2.241 1.00 0.00 H new ATOM 0 HA ASP A 50 13.033 -2.222 -0.606 1.00 0.00 H new ATOM 0 HB2 ASP A 50 12.852 -2.492 -3.129 1.00 0.00 H new ATOM 0 HB3 ASP A 50 12.847 -0.743 -3.243 1.00 0.00 H new ATOM 734 N SER A 51 13.079 -0.035 0.598 1.00 0.00 N ATOM 735 CA SER A 51 13.180 1.231 1.312 1.00 0.00 C ATOM 736 C SER A 51 14.409 2.023 0.866 1.00 0.00 C ATOM 737 O SER A 51 14.614 3.164 1.283 1.00 0.00 O ATOM 738 CB SER A 51 13.215 0.977 2.821 1.00 0.00 C ATOM 739 OG SER A 51 14.279 0.106 3.176 1.00 0.00 O ATOM 0 H SER A 51 13.310 -0.853 1.162 1.00 0.00 H new ATOM 0 HA SER A 51 12.301 1.831 1.075 1.00 0.00 H new ATOM 0 HB2 SER A 51 13.327 1.924 3.348 1.00 0.00 H new ATOM 0 HB3 SER A 51 12.267 0.545 3.141 1.00 0.00 H new ATOM 0 HG SER A 51 14.123 -0.778 2.784 1.00 0.00 H new ATOM 745 N SER A 52 15.218 1.416 0.005 1.00 0.00 N ATOM 746 CA SER A 52 16.361 2.100 -0.570 1.00 0.00 C ATOM 747 C SER A 52 15.935 2.788 -1.862 1.00 0.00 C ATOM 748 O SER A 52 16.742 3.406 -2.559 1.00 0.00 O ATOM 749 CB SER A 52 17.499 1.106 -0.832 1.00 0.00 C ATOM 750 OG SER A 52 18.730 1.774 -1.061 1.00 0.00 O ATOM 0 H SER A 52 15.100 0.452 -0.308 1.00 0.00 H new ATOM 0 HA SER A 52 16.727 2.852 0.130 1.00 0.00 H new ATOM 0 HB2 SER A 52 17.601 0.435 0.021 1.00 0.00 H new ATOM 0 HB3 SER A 52 17.253 0.488 -1.696 1.00 0.00 H new ATOM 0 HG SER A 52 18.579 2.547 -1.644 1.00 0.00 H new ATOM 756 N VAL A 53 14.649 2.669 -2.174 1.00 0.00 N ATOM 757 CA VAL A 53 14.079 3.285 -3.359 1.00 0.00 C ATOM 758 C VAL A 53 12.860 4.123 -2.989 1.00 0.00 C ATOM 759 O VAL A 53 12.864 5.345 -3.141 1.00 0.00 O ATOM 760 CB VAL A 53 13.668 2.226 -4.403 1.00 0.00 C ATOM 761 CG1 VAL A 53 13.067 2.889 -5.632 1.00 0.00 C ATOM 762 CG2 VAL A 53 14.860 1.361 -4.783 1.00 0.00 C ATOM 0 H VAL A 53 13.978 2.144 -1.613 1.00 0.00 H new ATOM 0 HA VAL A 53 14.847 3.925 -3.795 1.00 0.00 H new ATOM 0 HB VAL A 53 12.908 1.583 -3.960 1.00 0.00 H new ATOM 0 HG11 VAL A 53 12.784 2.125 -6.356 1.00 0.00 H new ATOM 0 HG12 VAL A 53 12.184 3.460 -5.343 1.00 0.00 H new ATOM 0 HG13 VAL A 53 13.801 3.559 -6.080 1.00 0.00 H new ATOM 0 HG21 VAL A 53 14.551 0.620 -5.520 1.00 0.00 H new ATOM 0 HG22 VAL A 53 15.645 1.988 -5.206 1.00 0.00 H new ATOM 0 HG23 VAL A 53 15.239 0.854 -3.896 1.00 0.00 H new ATOM 772 N VAL A 54 11.829 3.457 -2.488 1.00 0.00 N ATOM 773 CA VAL A 54 10.587 4.119 -2.130 1.00 0.00 C ATOM 774 C VAL A 54 10.420 4.136 -0.610 1.00 0.00 C ATOM 775 O VAL A 54 10.956 3.274 0.087 1.00 0.00 O ATOM 776 CB VAL A 54 9.377 3.411 -2.791 1.00 0.00 C ATOM 777 CG1 VAL A 54 9.195 2.003 -2.239 1.00 0.00 C ATOM 778 CG2 VAL A 54 8.099 4.223 -2.636 1.00 0.00 C ATOM 0 H VAL A 54 11.831 2.451 -2.320 1.00 0.00 H new ATOM 0 HA VAL A 54 10.626 5.145 -2.495 1.00 0.00 H new ATOM 0 HB VAL A 54 9.591 3.332 -3.857 1.00 0.00 H new ATOM 0 HG11 VAL A 54 8.339 1.531 -2.721 1.00 0.00 H new ATOM 0 HG12 VAL A 54 10.092 1.416 -2.437 1.00 0.00 H new ATOM 0 HG13 VAL A 54 9.024 2.053 -1.164 1.00 0.00 H new ATOM 0 HG21 VAL A 54 7.273 3.695 -3.112 1.00 0.00 H new ATOM 0 HG22 VAL A 54 7.881 4.359 -1.577 1.00 0.00 H new ATOM 0 HG23 VAL A 54 8.227 5.197 -3.108 1.00 0.00 H new ATOM 788 N THR A 55 9.707 5.128 -0.097 1.00 0.00 N ATOM 789 CA THR A 55 9.410 5.189 1.325 1.00 0.00 C ATOM 790 C THR A 55 7.973 4.745 1.573 1.00 0.00 C ATOM 791 O THR A 55 7.169 4.685 0.641 1.00 0.00 O ATOM 792 CB THR A 55 9.604 6.612 1.892 1.00 0.00 C ATOM 793 OG1 THR A 55 8.665 7.519 1.293 1.00 0.00 O ATOM 794 CG2 THR A 55 11.025 7.106 1.653 1.00 0.00 C ATOM 0 H THR A 55 9.325 5.900 -0.643 1.00 0.00 H new ATOM 0 HA THR A 55 10.105 4.521 1.834 1.00 0.00 H new ATOM 0 HB THR A 55 9.429 6.573 2.967 1.00 0.00 H new ATOM 0 HG1 THR A 55 8.997 7.802 0.416 1.00 0.00 H new ATOM 0 HG21 THR A 55 11.135 8.110 2.062 1.00 0.00 H new ATOM 0 HG22 THR A 55 11.731 6.435 2.143 1.00 0.00 H new ATOM 0 HG23 THR A 55 11.228 7.126 0.582 1.00 0.00 H new ATOM 802 N LEU A 56 7.649 4.445 2.823 1.00 0.00 N ATOM 803 CA LEU A 56 6.292 4.057 3.178 1.00 0.00 C ATOM 804 C LEU A 56 5.358 5.248 3.018 1.00 0.00 C ATOM 805 O LEU A 56 4.235 5.112 2.532 1.00 0.00 O ATOM 806 CB LEU A 56 6.218 3.538 4.624 1.00 0.00 C ATOM 807 CG LEU A 56 6.817 2.147 4.884 1.00 0.00 C ATOM 808 CD1 LEU A 56 6.233 1.121 3.926 1.00 0.00 C ATOM 809 CD2 LEU A 56 8.336 2.174 4.795 1.00 0.00 C ATOM 0 H LEU A 56 8.304 4.463 3.605 1.00 0.00 H new ATOM 0 HA LEU A 56 5.986 3.252 2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 56 6.725 4.254 5.270 1.00 0.00 H new ATOM 0 HB3 LEU A 56 5.171 3.521 4.927 1.00 0.00 H new ATOM 0 HG LEU A 56 6.552 1.853 5.900 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.671 0.144 4.128 1.00 0.00 H new ATOM 0 HD12 LEU A 56 5.153 1.070 4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 56 6.456 1.413 2.900 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.729 1.175 4.984 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.636 2.500 3.799 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.732 2.866 5.538 1.00 0.00 H new ATOM 821 N LYS A 57 5.850 6.420 3.404 1.00 0.00 N ATOM 822 CA LYS A 57 5.049 7.636 3.390 1.00 0.00 C ATOM 823 C LYS A 57 4.653 8.024 1.969 1.00 0.00 C ATOM 824 O LYS A 57 3.545 8.505 1.746 1.00 0.00 O ATOM 825 CB LYS A 57 5.807 8.783 4.055 1.00 0.00 C ATOM 826 CG LYS A 57 4.960 9.567 5.048 1.00 0.00 C ATOM 827 CD LYS A 57 3.860 10.375 4.368 1.00 0.00 C ATOM 828 CE LYS A 57 4.427 11.486 3.495 1.00 0.00 C ATOM 829 NZ LYS A 57 5.338 12.383 4.254 1.00 0.00 N ATOM 0 H LYS A 57 6.807 6.553 3.732 1.00 0.00 H new ATOM 0 HA LYS A 57 4.137 7.439 3.954 1.00 0.00 H new ATOM 0 HB2 LYS A 57 6.680 8.382 4.569 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.174 9.462 3.285 1.00 0.00 H new ATOM 0 HG2 LYS A 57 4.511 8.877 5.762 1.00 0.00 H new ATOM 0 HG3 LYS A 57 5.602 10.240 5.616 1.00 0.00 H new ATOM 0 HD2 LYS A 57 3.247 9.712 3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 57 3.206 10.807 5.126 1.00 0.00 H new ATOM 0 HE2 LYS A 57 4.967 11.047 2.656 1.00 0.00 H new ATOM 0 HE3 LYS A 57 3.608 12.071 3.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 5.499 13.255 3.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 4.907 12.621 5.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 6.246 11.901 4.413 1.00 0.00 H new ATOM 843 N ASP A 58 5.553 7.812 1.008 1.00 0.00 N ATOM 844 CA ASP A 58 5.244 8.119 -0.388 1.00 0.00 C ATOM 845 C ASP A 58 4.057 7.302 -0.863 1.00 0.00 C ATOM 846 O ASP A 58 3.169 7.816 -1.542 1.00 0.00 O ATOM 847 CB ASP A 58 6.441 7.864 -1.309 1.00 0.00 C ATOM 848 CG ASP A 58 7.420 9.019 -1.317 1.00 0.00 C ATOM 849 OD1 ASP A 58 7.007 10.142 -1.677 1.00 0.00 O ATOM 850 OD2 ASP A 58 8.604 8.811 -0.976 1.00 0.00 O ATOM 0 H ASP A 58 6.487 7.435 1.167 1.00 0.00 H new ATOM 0 HA ASP A 58 5.000 9.180 -0.435 1.00 0.00 H new ATOM 0 HB2 ASP A 58 6.955 6.958 -0.989 1.00 0.00 H new ATOM 0 HB3 ASP A 58 6.084 7.687 -2.324 1.00 0.00 H new ATOM 855 N ILE A 59 4.043 6.032 -0.488 1.00 0.00 N ATOM 856 CA ILE A 59 2.950 5.144 -0.841 1.00 0.00 C ATOM 857 C ILE A 59 1.671 5.573 -0.134 1.00 0.00 C ATOM 858 O ILE A 59 0.617 5.681 -0.759 1.00 0.00 O ATOM 859 CB ILE A 59 3.278 3.682 -0.480 1.00 0.00 C ATOM 860 CG1 ILE A 59 4.566 3.254 -1.185 1.00 0.00 C ATOM 861 CG2 ILE A 59 2.124 2.762 -0.861 1.00 0.00 C ATOM 862 CD1 ILE A 59 5.020 1.861 -0.823 1.00 0.00 C ATOM 0 H ILE A 59 4.781 5.593 0.063 1.00 0.00 H new ATOM 0 HA ILE A 59 2.806 5.207 -1.920 1.00 0.00 H new ATOM 0 HB ILE A 59 3.424 3.608 0.598 1.00 0.00 H new ATOM 0 HG12 ILE A 59 4.415 3.309 -2.263 1.00 0.00 H new ATOM 0 HG13 ILE A 59 5.358 3.961 -0.937 1.00 0.00 H new ATOM 0 HG21 ILE A 59 2.376 1.735 -0.598 1.00 0.00 H new ATOM 0 HG22 ILE A 59 1.225 3.064 -0.324 1.00 0.00 H new ATOM 0 HG23 ILE A 59 1.945 2.828 -1.934 1.00 0.00 H new ATOM 0 HD11 ILE A 59 5.939 1.627 -1.361 1.00 0.00 H new ATOM 0 HD12 ILE A 59 5.203 1.805 0.250 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.246 1.144 -1.097 1.00 0.00 H new ATOM 874 N VAL A 60 1.778 5.836 1.166 1.00 0.00 N ATOM 875 CA VAL A 60 0.640 6.313 1.948 1.00 0.00 C ATOM 876 C VAL A 60 0.058 7.579 1.324 1.00 0.00 C ATOM 877 O VAL A 60 -1.157 7.700 1.167 1.00 0.00 O ATOM 878 CB VAL A 60 1.037 6.596 3.417 1.00 0.00 C ATOM 879 CG1 VAL A 60 -0.126 7.197 4.193 1.00 0.00 C ATOM 880 CG2 VAL A 60 1.518 5.322 4.096 1.00 0.00 C ATOM 0 H VAL A 60 2.640 5.727 1.700 1.00 0.00 H new ATOM 0 HA VAL A 60 -0.113 5.524 1.942 1.00 0.00 H new ATOM 0 HB VAL A 60 1.852 7.319 3.409 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.182 7.385 5.222 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -0.428 8.135 3.727 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.965 6.502 4.187 1.00 0.00 H new ATOM 0 HG21 VAL A 60 1.793 5.541 5.128 1.00 0.00 H new ATOM 0 HG22 VAL A 60 0.720 4.579 4.083 1.00 0.00 H new ATOM 0 HG23 VAL A 60 2.386 4.932 3.565 1.00 0.00 H new ATOM 890 N ALA A 61 0.939 8.500 0.945 1.00 0.00 N ATOM 891 CA ALA A 61 0.533 9.744 0.305 1.00 0.00 C ATOM 892 C ALA A 61 -0.284 9.473 -0.956 1.00 0.00 C ATOM 893 O ALA A 61 -1.329 10.085 -1.172 1.00 0.00 O ATOM 894 CB ALA A 61 1.752 10.589 -0.030 1.00 0.00 C ATOM 0 H ALA A 61 1.947 8.405 1.072 1.00 0.00 H new ATOM 0 HA ALA A 61 -0.096 10.293 1.005 1.00 0.00 H new ATOM 0 HB1 ALA A 61 1.433 11.515 -0.508 1.00 0.00 H new ATOM 0 HB2 ALA A 61 2.296 10.822 0.885 1.00 0.00 H new ATOM 0 HB3 ALA A 61 2.402 10.037 -0.708 1.00 0.00 H new ATOM 900 N VAL A 62 0.194 8.544 -1.780 1.00 0.00 N ATOM 901 CA VAL A 62 -0.507 8.172 -3.005 1.00 0.00 C ATOM 902 C VAL A 62 -1.865 7.546 -2.689 1.00 0.00 C ATOM 903 O VAL A 62 -2.862 7.840 -3.347 1.00 0.00 O ATOM 904 CB VAL A 62 0.328 7.200 -3.870 1.00 0.00 C ATOM 905 CG1 VAL A 62 -0.442 6.772 -5.113 1.00 0.00 C ATOM 906 CG2 VAL A 62 1.652 7.839 -4.263 1.00 0.00 C ATOM 0 H VAL A 62 1.064 8.035 -1.621 1.00 0.00 H new ATOM 0 HA VAL A 62 -0.661 9.089 -3.574 1.00 0.00 H new ATOM 0 HB VAL A 62 0.531 6.310 -3.274 1.00 0.00 H new ATOM 0 HG11 VAL A 62 0.169 6.089 -5.702 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -1.363 6.270 -4.816 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -0.684 7.650 -5.711 1.00 0.00 H new ATOM 0 HG21 VAL A 62 2.227 7.141 -4.871 1.00 0.00 H new ATOM 0 HG22 VAL A 62 1.462 8.747 -4.835 1.00 0.00 H new ATOM 0 HG23 VAL A 62 2.217 8.087 -3.365 1.00 0.00 H new ATOM 916 N ILE A 63 -1.902 6.695 -1.669 1.00 0.00 N ATOM 917 CA ILE A 63 -3.143 6.056 -1.249 1.00 0.00 C ATOM 918 C ILE A 63 -4.158 7.100 -0.780 1.00 0.00 C ATOM 919 O ILE A 63 -5.329 7.063 -1.165 1.00 0.00 O ATOM 920 CB ILE A 63 -2.901 5.035 -0.116 1.00 0.00 C ATOM 921 CG1 ILE A 63 -1.957 3.926 -0.588 1.00 0.00 C ATOM 922 CG2 ILE A 63 -4.218 4.439 0.360 1.00 0.00 C ATOM 923 CD1 ILE A 63 -1.586 2.934 0.496 1.00 0.00 C ATOM 0 H ILE A 63 -1.085 6.432 -1.117 1.00 0.00 H new ATOM 0 HA ILE A 63 -3.540 5.527 -2.115 1.00 0.00 H new ATOM 0 HB ILE A 63 -2.436 5.557 0.720 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -2.426 3.390 -1.413 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -1.046 4.379 -0.979 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -4.026 3.722 1.158 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -4.863 5.234 0.734 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -4.710 3.933 -0.471 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -0.915 2.179 0.085 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.087 3.457 1.312 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.488 2.451 0.872 1.00 0.00 H new ATOM 935 N GLU A 64 -3.701 8.039 0.039 1.00 0.00 N ATOM 936 CA GLU A 64 -4.571 9.092 0.544 1.00 0.00 C ATOM 937 C GLU A 64 -5.030 9.997 -0.590 1.00 0.00 C ATOM 938 O GLU A 64 -6.129 10.547 -0.550 1.00 0.00 O ATOM 939 CB GLU A 64 -3.874 9.932 1.614 1.00 0.00 C ATOM 940 CG GLU A 64 -3.389 9.136 2.812 1.00 0.00 C ATOM 941 CD GLU A 64 -2.927 10.033 3.936 1.00 0.00 C ATOM 942 OE1 GLU A 64 -1.759 10.475 3.915 1.00 0.00 O ATOM 943 OE2 GLU A 64 -3.739 10.318 4.841 1.00 0.00 O ATOM 0 H GLU A 64 -2.736 8.093 0.366 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.437 8.607 0.995 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.023 10.442 1.162 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.562 10.704 1.959 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.193 8.492 3.169 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.570 8.485 2.507 1.00 0.00 H new ATOM 950 N ASP A 65 -4.181 10.128 -1.600 1.00 0.00 N ATOM 951 CA ASP A 65 -4.476 10.943 -2.775 1.00 0.00 C ATOM 952 C ASP A 65 -5.671 10.387 -3.550 1.00 0.00 C ATOM 953 O ASP A 65 -6.338 11.111 -4.290 1.00 0.00 O ATOM 954 CB ASP A 65 -3.236 11.015 -3.672 1.00 0.00 C ATOM 955 CG ASP A 65 -3.475 11.759 -4.969 1.00 0.00 C ATOM 956 OD1 ASP A 65 -3.621 13.000 -4.933 1.00 0.00 O ATOM 957 OD2 ASP A 65 -3.499 11.107 -6.033 1.00 0.00 O ATOM 0 H ASP A 65 -3.268 9.673 -1.630 1.00 0.00 H new ATOM 0 HA ASP A 65 -4.740 11.948 -2.445 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -2.429 11.503 -3.125 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -2.901 10.003 -3.899 1.00 0.00 H new ATOM 962 N GLN A 66 -5.952 9.103 -3.355 1.00 0.00 N ATOM 963 CA GLN A 66 -7.091 8.463 -4.005 1.00 0.00 C ATOM 964 C GLN A 66 -8.377 8.757 -3.237 1.00 0.00 C ATOM 965 O GLN A 66 -9.473 8.408 -3.681 1.00 0.00 O ATOM 966 CB GLN A 66 -6.896 6.949 -4.080 1.00 0.00 C ATOM 967 CG GLN A 66 -5.535 6.515 -4.588 1.00 0.00 C ATOM 968 CD GLN A 66 -5.404 5.007 -4.648 1.00 0.00 C ATOM 969 OE1 GLN A 66 -5.033 4.361 -3.668 1.00 0.00 O ATOM 970 NE2 GLN A 66 -5.688 4.436 -5.807 1.00 0.00 N ATOM 0 H GLN A 66 -5.408 8.485 -2.753 1.00 0.00 H new ATOM 0 HA GLN A 66 -7.165 8.867 -5.015 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -7.051 6.526 -3.088 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -7.663 6.528 -4.730 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.369 6.933 -5.581 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.760 6.920 -3.938 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -5.992 5.007 -6.596 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -5.603 3.425 -5.912 1.00 0.00 H new ATOM 979 N GLY A 67 -8.234 9.393 -2.082 1.00 0.00 N ATOM 980 CA GLY A 67 -9.379 9.670 -1.240 1.00 0.00 C ATOM 981 C GLY A 67 -9.517 8.670 -0.108 1.00 0.00 C ATOM 982 O GLY A 67 -10.624 8.375 0.345 1.00 0.00 O ATOM 0 H GLY A 67 -7.342 9.723 -1.713 1.00 0.00 H new ATOM 0 HA2 GLY A 67 -9.288 10.674 -0.826 1.00 0.00 H new ATOM 0 HA3 GLY A 67 -10.285 9.656 -1.846 1.00 0.00 H new ATOM 986 N TYR A 68 -8.389 8.147 0.349 1.00 0.00 N ATOM 987 CA TYR A 68 -8.376 7.182 1.439 1.00 0.00 C ATOM 988 C TYR A 68 -7.605 7.730 2.624 1.00 0.00 C ATOM 989 O TYR A 68 -6.749 8.598 2.470 1.00 0.00 O ATOM 990 CB TYR A 68 -7.778 5.851 0.971 1.00 0.00 C ATOM 991 CG TYR A 68 -8.624 5.161 -0.074 1.00 0.00 C ATOM 992 CD1 TYR A 68 -9.650 4.300 0.294 1.00 0.00 C ATOM 993 CD2 TYR A 68 -8.412 5.384 -1.429 1.00 0.00 C ATOM 994 CE1 TYR A 68 -10.441 3.685 -0.656 1.00 0.00 C ATOM 995 CE2 TYR A 68 -9.198 4.769 -2.386 1.00 0.00 C ATOM 996 CZ TYR A 68 -10.212 3.922 -1.995 1.00 0.00 C ATOM 997 OH TYR A 68 -11.006 3.316 -2.943 1.00 0.00 O ATOM 0 H TYR A 68 -7.466 8.376 -0.020 1.00 0.00 H new ATOM 0 HA TYR A 68 -9.404 7.002 1.754 1.00 0.00 H new ATOM 0 HB2 TYR A 68 -6.782 6.029 0.565 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -7.659 5.190 1.830 1.00 0.00 H new ATOM 0 HD1 TYR A 68 -9.832 4.108 1.341 1.00 0.00 H new ATOM 0 HD2 TYR A 68 -7.620 6.049 -1.740 1.00 0.00 H new ATOM 0 HE1 TYR A 68 -11.236 3.021 -0.351 1.00 0.00 H new ATOM 0 HE2 TYR A 68 -9.018 4.952 -3.435 1.00 0.00 H new ATOM 0 HH TYR A 68 -10.713 3.589 -3.838 1.00 0.00 H new ATOM 1007 N ASP A 69 -7.930 7.241 3.807 1.00 0.00 N ATOM 1008 CA ASP A 69 -7.264 7.691 5.016 1.00 0.00 C ATOM 1009 C ASP A 69 -6.406 6.573 5.575 1.00 0.00 C ATOM 1010 O ASP A 69 -6.908 5.505 5.920 1.00 0.00 O ATOM 1011 CB ASP A 69 -8.281 8.152 6.058 1.00 0.00 C ATOM 1012 CG ASP A 69 -7.618 8.836 7.232 1.00 0.00 C ATOM 1013 OD1 ASP A 69 -7.115 9.970 7.050 1.00 0.00 O ATOM 1014 OD2 ASP A 69 -7.591 8.253 8.331 1.00 0.00 O ATOM 0 H ASP A 69 -8.650 6.534 3.956 1.00 0.00 H new ATOM 0 HA ASP A 69 -6.628 8.540 4.767 1.00 0.00 H new ATOM 0 HB2 ASP A 69 -8.991 8.836 5.594 1.00 0.00 H new ATOM 0 HB3 ASP A 69 -8.851 7.293 6.413 1.00 0.00 H new ATOM 1019 N VAL A 70 -5.109 6.812 5.629 1.00 0.00 N ATOM 1020 CA VAL A 70 -4.168 5.802 6.081 1.00 0.00 C ATOM 1021 C VAL A 70 -3.165 6.405 7.060 1.00 0.00 C ATOM 1022 O VAL A 70 -2.465 7.362 6.726 1.00 0.00 O ATOM 1023 CB VAL A 70 -3.421 5.165 4.886 1.00 0.00 C ATOM 1024 CG1 VAL A 70 -2.371 4.174 5.367 1.00 0.00 C ATOM 1025 CG2 VAL A 70 -4.405 4.480 3.943 1.00 0.00 C ATOM 0 H VAL A 70 -4.681 7.699 5.365 1.00 0.00 H new ATOM 0 HA VAL A 70 -4.734 5.022 6.589 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.914 5.962 4.341 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -1.860 3.740 4.508 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -1.647 4.689 5.998 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -2.853 3.382 5.940 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -3.861 4.038 3.108 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -4.941 3.699 4.482 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -5.117 5.214 3.564 1.00 0.00 H new