USER MOD reduce.3.24.130724 H: found=0, std=0, add=575, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 575 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 25 THR OG1 : rot 132:sc= 0.0421 USER MOD Set 1.2: A 62 HIS : no HD1:sc= -0.162 K(o=-0.12,f=-2.4!) USER MOD Single : A 1 MET CE :methyl -164:sc= -0.0526 (180deg=-0.39) USER MOD Single : A 1 MET N :NH3+ -171:sc=-0.00771 (180deg=-0.124) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 57:sc= 1.26 USER MOD Single : A 8 THR OG1 : rot -91:sc= -2.1! USER MOD Single : A 12 ASN : amide:sc= -0.331 X(o=-0.33,f=-0.67) USER MOD Single : A 20 SER OG : rot -140:sc= -0.106 USER MOD Single : A 29 SER OG : rot 180:sc= 0.00313 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.226 F(o=-3.1!,f=-0.23) USER MOD Single : A 39 SER OG : rot -30:sc= 0.793 USER MOD Single : A 43 TYR OH : rot -51:sc= -2.33! USER MOD Single : A 45 ASN : amide:sc= -2.71! C(o=-2.7!,f=-3.4!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 GLN :FLIP amide:sc= -0.25 F(o=-1.5!,f=-0.25) USER MOD Single : A 50 SER OG : rot 180:sc= -0.46 USER MOD Single : A 51 MET CE :methyl 169:sc= -0.239 (180deg=-0.393) USER MOD Single : A 70 ASN : amide:sc= 0.471 K(o=0.47,f=-1.5) USER MOD Single : A 73 TYR OH : rot -120:sc= 0.584 USER MOD Single : A 76 ASN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 77 TYR OH : rot 25:sc= 0.29 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.334 -12.388 -11.876 1.00 4.18 N ATOM 2 CA MET A 1 10.293 -12.259 -10.401 1.00 3.62 C ATOM 3 C MET A 1 10.038 -10.808 -10.012 1.00 2.69 C ATOM 4 O MET A 1 10.930 -10.122 -9.507 1.00 2.92 O ATOM 5 CB MET A 1 11.609 -12.747 -9.784 1.00 4.15 C ATOM 6 CG MET A 1 11.918 -14.206 -10.074 1.00 4.68 C ATOM 7 SD MET A 1 10.641 -15.326 -9.467 1.00 5.50 S ATOM 8 CE MET A 1 10.786 -15.074 -7.698 1.00 5.86 C ATOM 0 H1 MET A 1 10.355 -13.395 -12.136 1.00 4.18 H new ATOM 0 H2 MET A 1 9.489 -11.942 -12.287 1.00 4.18 H new ATOM 0 H3 MET A 1 11.187 -11.918 -12.242 1.00 4.18 H new ATOM 0 HA MET A 1 9.481 -12.877 -10.019 1.00 3.62 H new ATOM 0 HB2 MET A 1 12.426 -12.131 -10.159 1.00 4.15 H new ATOM 0 HB3 MET A 1 11.570 -12.601 -8.705 1.00 4.15 H new ATOM 0 HG2 MET A 1 12.032 -14.341 -11.150 1.00 4.68 H new ATOM 0 HG3 MET A 1 12.872 -14.468 -9.617 1.00 4.68 H new ATOM 0 HE1 MET A 1 10.279 -15.883 -7.172 1.00 5.86 H new ATOM 0 HE2 MET A 1 11.839 -15.063 -7.417 1.00 5.86 H new ATOM 0 HE3 MET A 1 10.328 -14.122 -7.427 1.00 5.86 H new ATOM 20 N SER A 2 8.823 -10.339 -10.252 1.00 2.22 N ATOM 21 CA SER A 2 8.487 -8.947 -10.007 1.00 1.70 C ATOM 22 C SER A 2 7.354 -8.829 -8.991 1.00 1.40 C ATOM 23 O SER A 2 6.185 -9.026 -9.323 1.00 1.42 O ATOM 24 CB SER A 2 8.089 -8.269 -11.320 1.00 2.23 C ATOM 25 OG SER A 2 9.104 -8.423 -12.301 1.00 2.73 O ATOM 0 H SER A 2 8.055 -10.902 -10.616 1.00 2.22 H new ATOM 0 HA SER A 2 9.365 -8.449 -9.596 1.00 1.70 H new ATOM 0 HB2 SER A 2 7.156 -8.698 -11.686 1.00 2.23 H new ATOM 0 HB3 SER A 2 7.906 -7.209 -11.145 1.00 2.23 H new ATOM 0 HG SER A 2 8.826 -7.983 -13.131 1.00 2.73 H new ATOM 31 N GLU A 3 7.710 -8.516 -7.753 1.00 1.27 N ATOM 32 CA GLU A 3 6.733 -8.305 -6.705 1.00 1.09 C ATOM 33 C GLU A 3 6.193 -6.879 -6.785 1.00 0.86 C ATOM 34 O GLU A 3 6.959 -5.934 -6.991 1.00 0.86 O ATOM 35 CB GLU A 3 7.380 -8.551 -5.345 1.00 1.30 C ATOM 36 CG GLU A 3 7.978 -9.937 -5.185 1.00 1.87 C ATOM 37 CD GLU A 3 6.938 -11.036 -5.173 1.00 1.96 C ATOM 38 OE1 GLU A 3 6.721 -11.671 -6.226 1.00 2.50 O ATOM 39 OE2 GLU A 3 6.338 -11.281 -4.103 1.00 2.05 O ATOM 0 H GLU A 3 8.678 -8.403 -7.453 1.00 1.27 H new ATOM 0 HA GLU A 3 5.905 -9.002 -6.833 1.00 1.09 H new ATOM 0 HB2 GLU A 3 8.163 -7.809 -5.187 1.00 1.30 H new ATOM 0 HB3 GLU A 3 6.633 -8.397 -4.566 1.00 1.30 H new ATOM 0 HG2 GLU A 3 8.680 -10.119 -5.998 1.00 1.87 H new ATOM 0 HG3 GLU A 3 8.548 -9.975 -4.257 1.00 1.87 H new ATOM 46 N TYR A 4 4.885 -6.717 -6.636 1.00 0.73 N ATOM 47 CA TYR A 4 4.264 -5.428 -6.786 1.00 0.56 C ATOM 48 C TYR A 4 3.208 -5.307 -5.701 1.00 0.48 C ATOM 49 O TYR A 4 3.042 -6.242 -4.934 1.00 0.54 O ATOM 50 CB TYR A 4 3.679 -5.297 -8.196 1.00 0.66 C ATOM 51 CG TYR A 4 2.472 -6.156 -8.446 1.00 0.57 C ATOM 52 CD1 TYR A 4 1.233 -5.717 -8.044 1.00 0.51 C ATOM 53 CD2 TYR A 4 2.565 -7.384 -9.086 1.00 0.78 C ATOM 54 CE1 TYR A 4 0.105 -6.461 -8.259 1.00 0.60 C ATOM 55 CE2 TYR A 4 1.437 -8.149 -9.312 1.00 1.00 C ATOM 56 CZ TYR A 4 0.206 -7.683 -8.897 1.00 0.90 C ATOM 57 OH TYR A 4 -0.918 -8.445 -9.114 1.00 1.17 O ATOM 0 H TYR A 4 4.239 -7.473 -6.410 1.00 0.73 H new ATOM 0 HA TYR A 4 4.982 -4.615 -6.673 1.00 0.56 H new ATOM 0 HB2 TYR A 4 3.411 -4.255 -8.370 1.00 0.66 H new ATOM 0 HB3 TYR A 4 4.450 -5.554 -8.922 1.00 0.66 H new ATOM 0 HD1 TYR A 4 1.148 -4.762 -7.547 1.00 0.51 H new ATOM 0 HD2 TYR A 4 3.529 -7.745 -9.411 1.00 0.78 H new ATOM 0 HE1 TYR A 4 -0.858 -6.096 -7.932 1.00 0.60 H new ATOM 0 HE2 TYR A 4 1.518 -9.104 -9.810 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.573 -7.924 -9.623 1.00 1.17 H new ATOM 67 N ILE A 5 2.554 -4.160 -5.591 1.00 0.41 N ATOM 68 CA ILE A 5 1.534 -3.941 -4.568 1.00 0.37 C ATOM 69 C ILE A 5 0.244 -3.376 -5.184 1.00 0.31 C ATOM 70 O ILE A 5 0.263 -2.910 -6.324 1.00 0.33 O ATOM 71 CB ILE A 5 2.039 -2.993 -3.472 1.00 0.42 C ATOM 72 CG1 ILE A 5 2.258 -1.587 -4.042 1.00 0.49 C ATOM 73 CG2 ILE A 5 3.321 -3.528 -2.847 1.00 0.51 C ATOM 74 CD1 ILE A 5 2.773 -0.577 -3.038 1.00 1.00 C ATOM 0 H ILE A 5 2.711 -3.358 -6.202 1.00 0.41 H new ATOM 0 HA ILE A 5 1.316 -4.910 -4.119 1.00 0.37 H new ATOM 0 HB ILE A 5 1.281 -2.933 -2.691 1.00 0.42 H new ATOM 0 HG12 ILE A 5 2.964 -1.650 -4.870 1.00 0.49 H new ATOM 0 HG13 ILE A 5 1.316 -1.224 -4.453 1.00 0.49 H new ATOM 0 HG21 ILE A 5 3.662 -2.841 -2.072 1.00 0.51 H new ATOM 0 HG22 ILE A 5 3.130 -4.506 -2.406 1.00 0.51 H new ATOM 0 HG23 ILE A 5 4.089 -3.620 -3.615 1.00 0.51 H new ATOM 0 HD11 ILE A 5 2.899 0.389 -3.526 1.00 1.00 H new ATOM 0 HD12 ILE A 5 2.059 -0.480 -2.220 1.00 1.00 H new ATOM 0 HD13 ILE A 5 3.732 -0.912 -2.644 1.00 1.00 H new ATOM 86 N ARG A 6 -0.884 -3.429 -4.454 1.00 0.30 N ATOM 87 CA ARG A 6 -2.149 -2.935 -4.991 1.00 0.32 C ATOM 88 C ARG A 6 -2.627 -1.741 -4.158 1.00 0.31 C ATOM 89 O ARG A 6 -2.605 -1.803 -2.951 1.00 0.31 O ATOM 90 CB ARG A 6 -3.211 -4.048 -4.914 1.00 0.39 C ATOM 91 CG ARG A 6 -3.737 -4.499 -6.252 1.00 0.81 C ATOM 92 CD ARG A 6 -4.699 -3.468 -6.791 1.00 0.61 C ATOM 93 NE ARG A 6 -5.879 -4.074 -7.370 1.00 1.13 N ATOM 94 CZ ARG A 6 -6.148 -4.158 -8.675 1.00 1.78 C ATOM 95 NH1 ARG A 6 -5.306 -3.665 -9.572 1.00 2.03 N ATOM 96 NH2 ARG A 6 -7.268 -4.736 -9.088 1.00 2.73 N ATOM 0 H ARG A 6 -0.939 -3.804 -3.507 1.00 0.30 H new ATOM 0 HA ARG A 6 -2.003 -2.631 -6.028 1.00 0.32 H new ATOM 0 HB2 ARG A 6 -2.783 -4.907 -4.397 1.00 0.39 H new ATOM 0 HB3 ARG A 6 -4.046 -3.695 -4.309 1.00 0.39 H new ATOM 0 HG2 ARG A 6 -2.912 -4.641 -6.950 1.00 0.81 H new ATOM 0 HG3 ARG A 6 -4.238 -5.462 -6.151 1.00 0.81 H new ATOM 0 HD2 ARG A 6 -4.995 -2.794 -5.987 1.00 0.61 H new ATOM 0 HD3 ARG A 6 -4.196 -2.863 -7.545 1.00 0.61 H new ATOM 0 HE ARG A 6 -6.563 -4.471 -6.726 1.00 1.13 H new ATOM 0 HH11 ARG A 6 -4.442 -3.216 -9.268 1.00 2.03 H new ATOM 0 HH12 ARG A 6 -5.522 -3.735 -10.566 1.00 2.03 H new ATOM 0 HH21 ARG A 6 -7.926 -5.117 -8.408 1.00 2.73 H new ATOM 0 HH22 ARG A 6 -7.472 -4.799 -10.085 1.00 2.73 H new ATOM 110 N VAL A 7 -3.069 -0.654 -4.792 1.00 0.34 N ATOM 111 CA VAL A 7 -3.511 0.532 -4.043 1.00 0.38 C ATOM 112 C VAL A 7 -4.799 1.102 -4.636 1.00 0.38 C ATOM 113 O VAL A 7 -5.014 0.989 -5.829 1.00 0.41 O ATOM 114 CB VAL A 7 -2.444 1.656 -4.077 1.00 0.45 C ATOM 115 CG1 VAL A 7 -2.554 2.554 -2.855 1.00 1.21 C ATOM 116 CG2 VAL A 7 -1.032 1.099 -4.225 1.00 1.45 C ATOM 0 H VAL A 7 -3.132 -0.566 -5.806 1.00 0.34 H new ATOM 0 HA VAL A 7 -3.674 0.206 -3.016 1.00 0.38 H new ATOM 0 HB VAL A 7 -2.644 2.262 -4.961 1.00 0.45 H new ATOM 0 HG11 VAL A 7 -1.793 3.333 -2.906 1.00 1.21 H new ATOM 0 HG12 VAL A 7 -3.542 3.013 -2.829 1.00 1.21 H new ATOM 0 HG13 VAL A 7 -2.405 1.961 -1.953 1.00 1.21 H new ATOM 0 HG21 VAL A 7 -0.317 1.921 -4.244 1.00 1.45 H new ATOM 0 HG22 VAL A 7 -0.809 0.444 -3.383 1.00 1.45 H new ATOM 0 HG23 VAL A 7 -0.960 0.533 -5.154 1.00 1.45 H new ATOM 126 N THR A 8 -5.706 1.595 -3.801 1.00 0.39 N ATOM 127 CA THR A 8 -6.781 2.473 -4.257 1.00 0.40 C ATOM 128 C THR A 8 -7.273 3.385 -3.127 1.00 0.42 C ATOM 129 O THR A 8 -7.183 3.016 -1.961 1.00 0.56 O ATOM 130 CB THR A 8 -7.927 1.684 -4.892 1.00 0.43 C ATOM 131 OG1 THR A 8 -9.064 2.515 -5.102 1.00 0.49 O ATOM 132 CG2 THR A 8 -8.312 0.492 -4.057 1.00 0.47 C ATOM 0 H THR A 8 -5.719 1.401 -2.800 1.00 0.39 H new ATOM 0 HA THR A 8 -6.370 3.115 -5.036 1.00 0.40 H new ATOM 0 HB THR A 8 -7.569 1.323 -5.856 1.00 0.43 H new ATOM 0 HG1 THR A 8 -9.647 2.476 -4.316 1.00 0.49 H new ATOM 0 HG21 THR A 8 -9.129 -0.043 -4.541 1.00 0.47 H new ATOM 0 HG22 THR A 8 -7.454 -0.172 -3.954 1.00 0.47 H new ATOM 0 HG23 THR A 8 -8.632 0.827 -3.070 1.00 0.47 H new ATOM 140 N GLU A 9 -7.788 4.571 -3.449 1.00 0.35 N ATOM 141 CA GLU A 9 -8.187 5.517 -2.404 1.00 0.30 C ATOM 142 C GLU A 9 -9.352 4.975 -1.608 1.00 0.29 C ATOM 143 O GLU A 9 -9.396 5.076 -0.381 1.00 0.41 O ATOM 144 CB GLU A 9 -8.508 6.880 -2.995 1.00 0.31 C ATOM 145 CG GLU A 9 -8.394 8.037 -2.012 1.00 1.13 C ATOM 146 CD GLU A 9 -8.793 9.361 -2.621 1.00 2.20 C ATOM 147 OE1 GLU A 9 -9.937 9.809 -2.408 1.00 2.55 O ATOM 148 OE2 GLU A 9 -7.961 9.961 -3.328 1.00 2.97 O ATOM 0 H GLU A 9 -7.937 4.897 -4.404 1.00 0.35 H new ATOM 0 HA GLU A 9 -7.346 5.644 -1.722 1.00 0.30 H new ATOM 0 HB2 GLU A 9 -7.837 7.065 -3.834 1.00 0.31 H new ATOM 0 HB3 GLU A 9 -9.521 6.859 -3.396 1.00 0.31 H new ATOM 0 HG2 GLU A 9 -9.024 7.836 -1.146 1.00 1.13 H new ATOM 0 HG3 GLU A 9 -7.367 8.102 -1.651 1.00 1.13 H new ATOM 155 N ASP A 10 -10.263 4.359 -2.316 1.00 0.32 N ATOM 156 CA ASP A 10 -11.365 3.675 -1.706 1.00 0.36 C ATOM 157 C ASP A 10 -11.312 2.259 -2.187 1.00 0.33 C ATOM 158 O ASP A 10 -10.843 1.993 -3.291 1.00 0.33 O ATOM 159 CB ASP A 10 -12.714 4.284 -2.069 1.00 0.48 C ATOM 160 CG ASP A 10 -13.847 3.660 -1.276 1.00 0.84 C ATOM 161 OD1 ASP A 10 -14.159 4.166 -0.178 1.00 1.14 O ATOM 162 OD2 ASP A 10 -14.441 2.676 -1.752 1.00 1.11 O ATOM 0 H ASP A 10 -10.258 4.320 -3.335 1.00 0.32 H new ATOM 0 HA ASP A 10 -11.276 3.751 -0.622 1.00 0.36 H new ATOM 0 HB2 ASP A 10 -12.689 5.358 -1.884 1.00 0.48 H new ATOM 0 HB3 ASP A 10 -12.899 4.148 -3.135 1.00 0.48 H new ATOM 167 N GLU A 11 -11.796 1.373 -1.372 1.00 0.38 N ATOM 168 CA GLU A 11 -11.756 -0.045 -1.653 1.00 0.40 C ATOM 169 C GLU A 11 -12.480 -0.298 -2.958 1.00 0.47 C ATOM 170 O GLU A 11 -12.145 -1.205 -3.718 1.00 0.60 O ATOM 171 CB GLU A 11 -12.449 -0.794 -0.525 1.00 0.50 C ATOM 172 CG GLU A 11 -12.470 -0.019 0.779 1.00 0.69 C ATOM 173 CD GLU A 11 -12.912 -0.855 1.957 1.00 1.05 C ATOM 174 OE1 GLU A 11 -13.763 -1.747 1.774 1.00 1.48 O ATOM 175 OE2 GLU A 11 -12.409 -0.623 3.074 1.00 1.37 O ATOM 0 H GLU A 11 -12.236 1.607 -0.482 1.00 0.38 H new ATOM 0 HA GLU A 11 -10.725 -0.389 -1.732 1.00 0.40 H new ATOM 0 HB2 GLU A 11 -13.473 -1.021 -0.823 1.00 0.50 H new ATOM 0 HB3 GLU A 11 -11.945 -1.747 -0.366 1.00 0.50 H new ATOM 0 HG2 GLU A 11 -11.474 0.377 0.976 1.00 0.69 H new ATOM 0 HG3 GLU A 11 -13.139 0.836 0.676 1.00 0.69 H new ATOM 182 N ASN A 12 -13.462 0.552 -3.209 1.00 0.49 N ATOM 183 CA ASN A 12 -14.237 0.492 -4.430 1.00 0.60 C ATOM 184 C ASN A 12 -13.992 1.732 -5.299 1.00 0.48 C ATOM 185 O ASN A 12 -14.883 2.192 -6.009 1.00 0.52 O ATOM 186 CB ASN A 12 -15.716 0.328 -4.105 1.00 0.81 C ATOM 187 CG ASN A 12 -16.564 -0.080 -5.300 1.00 1.46 C ATOM 188 OD1 ASN A 12 -17.122 0.759 -6.008 1.00 2.00 O ATOM 189 ND2 ASN A 12 -16.670 -1.376 -5.522 1.00 2.02 N ATOM 0 H ASN A 12 -13.741 1.299 -2.573 1.00 0.49 H new ATOM 0 HA ASN A 12 -13.914 -0.377 -5.004 1.00 0.60 H new ATOM 0 HB2 ASN A 12 -15.825 -0.421 -3.321 1.00 0.81 H new ATOM 0 HB3 ASN A 12 -16.097 1.267 -3.704 1.00 0.81 H new ATOM 0 HD21 ASN A 12 -17.230 -1.715 -6.304 1.00 2.02 H new ATOM 0 HD22 ASN A 12 -16.192 -2.039 -4.912 1.00 2.02 H new ATOM 196 N ASP A 13 -12.784 2.306 -5.235 1.00 0.40 N ATOM 197 CA ASP A 13 -12.409 3.299 -6.236 1.00 0.37 C ATOM 198 C ASP A 13 -11.871 2.550 -7.431 1.00 0.47 C ATOM 199 O ASP A 13 -12.550 1.709 -8.016 1.00 0.59 O ATOM 200 CB ASP A 13 -11.327 4.289 -5.756 1.00 0.34 C ATOM 201 CG ASP A 13 -11.207 5.502 -6.660 1.00 0.39 C ATOM 202 OD1 ASP A 13 -12.202 6.239 -6.789 1.00 0.44 O ATOM 203 OD2 ASP A 13 -10.117 5.732 -7.224 1.00 0.52 O ATOM 0 H ASP A 13 -12.077 2.107 -4.527 1.00 0.40 H new ATOM 0 HA ASP A 13 -13.295 3.891 -6.463 1.00 0.37 H new ATOM 0 HB2 ASP A 13 -11.562 4.616 -4.743 1.00 0.34 H new ATOM 0 HB3 ASP A 13 -10.366 3.777 -5.710 1.00 0.34 H new ATOM 208 N GLU A 14 -10.646 2.851 -7.776 1.00 0.47 N ATOM 209 CA GLU A 14 -9.935 2.096 -8.779 1.00 0.56 C ATOM 210 C GLU A 14 -8.645 1.529 -8.203 1.00 0.50 C ATOM 211 O GLU A 14 -7.620 2.211 -8.179 1.00 0.50 O ATOM 212 CB GLU A 14 -9.647 2.975 -9.978 1.00 0.68 C ATOM 213 CG GLU A 14 -9.444 2.177 -11.254 1.00 1.12 C ATOM 214 CD GLU A 14 -10.486 1.089 -11.434 1.00 1.38 C ATOM 215 OE1 GLU A 14 -11.580 1.385 -11.957 1.00 2.18 O ATOM 216 OE2 GLU A 14 -10.216 -0.072 -11.055 1.00 1.73 O ATOM 0 H GLU A 14 -10.114 3.622 -7.373 1.00 0.47 H new ATOM 0 HA GLU A 14 -10.557 1.261 -9.101 1.00 0.56 H new ATOM 0 HB2 GLU A 14 -10.472 3.673 -10.118 1.00 0.68 H new ATOM 0 HB3 GLU A 14 -8.756 3.571 -9.781 1.00 0.68 H new ATOM 0 HG2 GLU A 14 -9.477 2.852 -12.109 1.00 1.12 H new ATOM 0 HG3 GLU A 14 -8.452 1.726 -11.242 1.00 1.12 H new ATOM 223 N PRO A 15 -8.677 0.290 -7.691 1.00 0.50 N ATOM 224 CA PRO A 15 -7.479 -0.379 -7.203 1.00 0.45 C ATOM 225 C PRO A 15 -6.527 -0.694 -8.346 1.00 0.43 C ATOM 226 O PRO A 15 -6.939 -1.142 -9.417 1.00 0.52 O ATOM 227 CB PRO A 15 -8.003 -1.647 -6.554 1.00 0.50 C ATOM 228 CG PRO A 15 -9.259 -1.900 -7.246 1.00 0.57 C ATOM 229 CD PRO A 15 -9.862 -0.556 -7.544 1.00 0.58 C ATOM 0 HA PRO A 15 -6.908 0.236 -6.508 1.00 0.45 H new ATOM 0 HB2 PRO A 15 -7.306 -2.476 -6.676 1.00 0.50 H new ATOM 0 HB3 PRO A 15 -8.156 -1.514 -5.483 1.00 0.50 H new ATOM 0 HG2 PRO A 15 -9.089 -2.461 -8.165 1.00 0.57 H new ATOM 0 HG3 PRO A 15 -9.929 -2.497 -6.627 1.00 0.57 H new ATOM 0 HD2 PRO A 15 -10.465 -0.573 -8.452 1.00 0.58 H new ATOM 0 HD3 PRO A 15 -10.510 -0.213 -6.737 1.00 0.58 H new ATOM 237 N ILE A 16 -5.265 -0.438 -8.111 1.00 0.36 N ATOM 238 CA ILE A 16 -4.262 -0.468 -9.154 1.00 0.36 C ATOM 239 C ILE A 16 -3.072 -1.332 -8.758 1.00 0.31 C ATOM 240 O ILE A 16 -2.685 -1.362 -7.591 1.00 0.37 O ATOM 241 CB ILE A 16 -3.782 0.953 -9.481 1.00 0.42 C ATOM 242 CG1 ILE A 16 -3.434 1.697 -8.183 1.00 0.41 C ATOM 243 CG2 ILE A 16 -4.838 1.689 -10.282 1.00 0.51 C ATOM 244 CD1 ILE A 16 -4.331 2.886 -7.877 1.00 0.45 C ATOM 0 H ILE A 16 -4.899 -0.202 -7.189 1.00 0.36 H new ATOM 0 HA ILE A 16 -4.724 -0.905 -10.039 1.00 0.36 H new ATOM 0 HB ILE A 16 -2.880 0.902 -10.091 1.00 0.42 H new ATOM 0 HG12 ILE A 16 -3.487 0.995 -7.351 1.00 0.41 H new ATOM 0 HG13 ILE A 16 -2.402 2.043 -8.243 1.00 0.41 H new ATOM 0 HG21 ILE A 16 -4.487 2.696 -10.508 1.00 0.51 H new ATOM 0 HG22 ILE A 16 -5.028 1.153 -11.212 1.00 0.51 H new ATOM 0 HG23 ILE A 16 -5.759 1.748 -9.702 1.00 0.51 H new ATOM 0 HD11 ILE A 16 -4.013 3.351 -6.944 1.00 0.45 H new ATOM 0 HD12 ILE A 16 -4.261 3.612 -8.687 1.00 0.45 H new ATOM 0 HD13 ILE A 16 -5.363 2.548 -7.781 1.00 0.45 H new ATOM 256 N GLU A 17 -2.505 -2.029 -9.725 1.00 0.34 N ATOM 257 CA GLU A 17 -1.334 -2.860 -9.492 1.00 0.34 C ATOM 258 C GLU A 17 -0.076 -2.103 -9.886 1.00 0.36 C ATOM 259 O GLU A 17 0.036 -1.609 -11.007 1.00 0.45 O ATOM 260 CB GLU A 17 -1.437 -4.149 -10.283 1.00 0.43 C ATOM 261 CG GLU A 17 -2.562 -5.053 -9.805 1.00 0.53 C ATOM 262 CD GLU A 17 -2.977 -6.068 -10.845 1.00 0.98 C ATOM 263 OE1 GLU A 17 -3.872 -5.762 -11.657 1.00 1.62 O ATOM 264 OE2 GLU A 17 -2.401 -7.176 -10.862 1.00 1.35 O ATOM 0 H GLU A 17 -2.839 -2.037 -10.689 1.00 0.34 H new ATOM 0 HA GLU A 17 -1.283 -3.107 -8.432 1.00 0.34 H new ATOM 0 HB2 GLU A 17 -1.592 -3.911 -11.335 1.00 0.43 H new ATOM 0 HB3 GLU A 17 -0.492 -4.687 -10.214 1.00 0.43 H new ATOM 0 HG2 GLU A 17 -2.245 -5.574 -8.901 1.00 0.53 H new ATOM 0 HG3 GLU A 17 -3.424 -4.442 -9.535 1.00 0.53 H new ATOM 271 N ILE A 18 0.860 -2.008 -8.960 1.00 0.32 N ATOM 272 CA ILE A 18 2.058 -1.183 -9.168 1.00 0.39 C ATOM 273 C ILE A 18 3.308 -1.858 -8.606 1.00 0.36 C ATOM 274 O ILE A 18 3.271 -2.439 -7.525 1.00 0.35 O ATOM 275 CB ILE A 18 1.926 0.227 -8.534 1.00 0.47 C ATOM 276 CG1 ILE A 18 1.693 0.137 -7.024 1.00 1.18 C ATOM 277 CG2 ILE A 18 0.809 1.020 -9.198 1.00 1.37 C ATOM 278 CD1 ILE A 18 1.746 1.479 -6.329 1.00 1.52 C ATOM 0 H ILE A 18 0.824 -2.485 -8.059 1.00 0.32 H new ATOM 0 HA ILE A 18 2.155 -1.072 -10.248 1.00 0.39 H new ATOM 0 HB ILE A 18 2.867 0.752 -8.701 1.00 0.47 H new ATOM 0 HG12 ILE A 18 0.721 -0.321 -6.840 1.00 1.18 H new ATOM 0 HG13 ILE A 18 2.444 -0.521 -6.586 1.00 1.18 H new ATOM 0 HG21 ILE A 18 0.737 2.004 -8.736 1.00 1.37 H new ATOM 0 HG22 ILE A 18 1.025 1.133 -10.260 1.00 1.37 H new ATOM 0 HG23 ILE A 18 -0.136 0.491 -9.074 1.00 1.37 H new ATOM 0 HD11 ILE A 18 1.573 1.343 -5.261 1.00 1.52 H new ATOM 0 HD12 ILE A 18 2.726 1.930 -6.483 1.00 1.52 H new ATOM 0 HD13 ILE A 18 0.977 2.133 -6.741 1.00 1.52 H new ATOM 290 N PRO A 19 4.434 -1.777 -9.339 1.00 0.39 N ATOM 291 CA PRO A 19 5.707 -2.390 -8.933 1.00 0.39 C ATOM 292 C PRO A 19 6.378 -1.650 -7.772 1.00 0.36 C ATOM 293 O PRO A 19 6.219 -0.436 -7.620 1.00 0.44 O ATOM 294 CB PRO A 19 6.583 -2.294 -10.194 1.00 0.48 C ATOM 295 CG PRO A 19 5.676 -1.833 -11.291 1.00 0.67 C ATOM 296 CD PRO A 19 4.559 -1.086 -10.626 1.00 0.47 C ATOM 0 HA PRO A 19 5.557 -3.409 -8.575 1.00 0.39 H new ATOM 0 HB2 PRO A 19 7.404 -1.593 -10.046 1.00 0.48 H new ATOM 0 HB3 PRO A 19 7.028 -3.260 -10.435 1.00 0.48 H new ATOM 0 HG2 PRO A 19 6.209 -1.192 -11.993 1.00 0.67 H new ATOM 0 HG3 PRO A 19 5.293 -2.680 -11.861 1.00 0.67 H new ATOM 0 HD2 PRO A 19 4.797 -0.030 -10.498 1.00 0.47 H new ATOM 0 HD3 PRO A 19 3.637 -1.137 -11.205 1.00 0.47 H new ATOM 304 N SER A 20 7.140 -2.386 -6.968 1.00 0.39 N ATOM 305 CA SER A 20 7.809 -1.817 -5.805 1.00 0.39 C ATOM 306 C SER A 20 9.296 -2.183 -5.793 1.00 0.38 C ATOM 307 O SER A 20 9.739 -3.036 -6.563 1.00 0.40 O ATOM 308 CB SER A 20 7.136 -2.320 -4.533 1.00 0.44 C ATOM 309 OG SER A 20 5.744 -2.053 -4.554 1.00 0.97 O ATOM 0 H SER A 20 7.309 -3.383 -7.103 1.00 0.39 H new ATOM 0 HA SER A 20 7.729 -0.731 -5.855 1.00 0.39 H new ATOM 0 HB2 SER A 20 7.303 -3.392 -4.429 1.00 0.44 H new ATOM 0 HB3 SER A 20 7.588 -1.841 -3.664 1.00 0.44 H new ATOM 0 HG SER A 20 5.452 -1.769 -3.663 1.00 0.97 H new ATOM 315 N GLU A 21 10.055 -1.527 -4.916 1.00 0.41 N ATOM 316 CA GLU A 21 11.481 -1.791 -4.770 1.00 0.48 C ATOM 317 C GLU A 21 11.701 -3.095 -4.029 1.00 0.49 C ATOM 318 O GLU A 21 10.938 -3.445 -3.129 1.00 0.45 O ATOM 319 CB GLU A 21 12.159 -0.620 -4.062 1.00 0.53 C ATOM 320 CG GLU A 21 13.674 -0.711 -4.012 1.00 1.47 C ATOM 321 CD GLU A 21 14.325 0.621 -3.695 1.00 1.91 C ATOM 322 OE1 GLU A 21 13.965 1.235 -2.669 1.00 2.77 O ATOM 323 OE2 GLU A 21 15.215 1.054 -4.455 1.00 2.00 O ATOM 0 H GLU A 21 9.699 -0.803 -4.292 1.00 0.41 H new ATOM 0 HA GLU A 21 11.932 -1.893 -5.757 1.00 0.48 H new ATOM 0 HB2 GLU A 21 11.879 0.305 -4.566 1.00 0.53 H new ATOM 0 HB3 GLU A 21 11.777 -0.556 -3.043 1.00 0.53 H new ATOM 0 HG2 GLU A 21 13.966 -1.443 -3.259 1.00 1.47 H new ATOM 0 HG3 GLU A 21 14.045 -1.074 -4.970 1.00 1.47 H new ATOM 330 N ASP A 22 12.771 -3.785 -4.425 1.00 0.61 N ATOM 331 CA ASP A 22 13.074 -5.162 -4.007 1.00 0.70 C ATOM 332 C ASP A 22 13.102 -5.318 -2.506 1.00 0.72 C ATOM 333 O ASP A 22 12.966 -6.427 -1.986 1.00 0.81 O ATOM 334 CB ASP A 22 14.452 -5.546 -4.496 1.00 0.87 C ATOM 335 CG ASP A 22 14.694 -5.212 -5.950 1.00 1.33 C ATOM 336 OD1 ASP A 22 14.577 -6.116 -6.801 1.00 1.43 O ATOM 337 OD2 ASP A 22 15.002 -4.037 -6.248 1.00 2.13 O ATOM 0 H ASP A 22 13.469 -3.397 -5.059 1.00 0.61 H new ATOM 0 HA ASP A 22 12.288 -5.790 -4.427 1.00 0.70 H new ATOM 0 HB2 ASP A 22 15.199 -5.038 -3.886 1.00 0.87 H new ATOM 0 HB3 ASP A 22 14.595 -6.617 -4.349 1.00 0.87 H new ATOM 342 N ASP A 23 13.297 -4.211 -1.815 1.00 0.69 N ATOM 343 CA ASP A 23 13.408 -4.237 -0.358 1.00 0.75 C ATOM 344 C ASP A 23 12.023 -4.411 0.232 1.00 0.66 C ATOM 345 O ASP A 23 11.841 -4.628 1.430 1.00 0.75 O ATOM 346 CB ASP A 23 14.070 -2.959 0.153 1.00 0.82 C ATOM 347 CG ASP A 23 14.136 -2.875 1.671 1.00 1.53 C ATOM 348 OD1 ASP A 23 14.848 -3.696 2.288 1.00 1.85 O ATOM 349 OD2 ASP A 23 13.488 -1.978 2.257 1.00 2.32 O ATOM 0 H ASP A 23 13.382 -3.284 -2.231 1.00 0.69 H new ATOM 0 HA ASP A 23 14.036 -5.072 -0.050 1.00 0.75 H new ATOM 0 HB2 ASP A 23 15.081 -2.896 -0.251 1.00 0.82 H new ATOM 0 HB3 ASP A 23 13.521 -2.098 -0.227 1.00 0.82 H new ATOM 354 N GLY A 24 11.054 -4.349 -0.661 1.00 0.56 N ATOM 355 CA GLY A 24 9.660 -4.363 -0.265 1.00 0.55 C ATOM 356 C GLY A 24 9.247 -2.971 0.123 1.00 0.48 C ATOM 357 O GLY A 24 8.311 -2.755 0.894 1.00 0.55 O ATOM 0 H GLY A 24 11.208 -4.288 -1.668 1.00 0.56 H new ATOM 0 HA2 GLY A 24 9.039 -4.725 -1.085 1.00 0.55 H new ATOM 0 HA3 GLY A 24 9.513 -5.046 0.572 1.00 0.55 H new ATOM 361 N THR A 25 9.988 -2.033 -0.426 1.00 0.40 N ATOM 362 CA THR A 25 9.974 -0.663 0.001 1.00 0.39 C ATOM 363 C THR A 25 9.632 0.257 -1.171 1.00 0.36 C ATOM 364 O THR A 25 9.811 -0.117 -2.328 1.00 0.41 O ATOM 365 CB THR A 25 11.370 -0.345 0.584 1.00 0.51 C ATOM 366 OG1 THR A 25 11.292 -0.103 1.993 1.00 0.62 O ATOM 367 CG2 THR A 25 12.030 0.820 -0.125 1.00 0.47 C ATOM 0 H THR A 25 10.629 -2.212 -1.199 1.00 0.40 H new ATOM 0 HA THR A 25 9.211 -0.500 0.762 1.00 0.39 H new ATOM 0 HB THR A 25 11.995 -1.222 0.417 1.00 0.51 H new ATOM 0 HG1 THR A 25 11.981 -0.626 2.453 1.00 0.62 H new ATOM 0 HG21 THR A 25 13.008 1.008 0.317 1.00 0.47 H new ATOM 0 HG22 THR A 25 12.149 0.582 -1.182 1.00 0.47 H new ATOM 0 HG23 THR A 25 11.408 1.709 -0.021 1.00 0.47 H new ATOM 375 N VAL A 26 9.108 1.436 -0.867 1.00 0.33 N ATOM 376 CA VAL A 26 8.785 2.425 -1.869 1.00 0.37 C ATOM 377 C VAL A 26 8.980 3.838 -1.320 1.00 0.35 C ATOM 378 O VAL A 26 8.886 4.062 -0.112 1.00 0.32 O ATOM 379 CB VAL A 26 7.342 2.263 -2.363 1.00 0.42 C ATOM 380 CG1 VAL A 26 7.272 1.269 -3.507 1.00 0.47 C ATOM 381 CG2 VAL A 26 6.448 1.809 -1.235 1.00 0.41 C ATOM 0 H VAL A 26 8.897 1.728 0.087 1.00 0.33 H new ATOM 0 HA VAL A 26 9.463 2.271 -2.709 1.00 0.37 H new ATOM 0 HB VAL A 26 6.997 3.233 -2.723 1.00 0.42 H new ATOM 0 HG11 VAL A 26 6.239 1.171 -3.841 1.00 0.47 H new ATOM 0 HG12 VAL A 26 7.888 1.622 -4.334 1.00 0.47 H new ATOM 0 HG13 VAL A 26 7.638 0.299 -3.169 1.00 0.47 H new ATOM 0 HG21 VAL A 26 5.427 1.699 -1.601 1.00 0.41 H new ATOM 0 HG22 VAL A 26 6.802 0.851 -0.853 1.00 0.41 H new ATOM 0 HG23 VAL A 26 6.468 2.549 -0.435 1.00 0.41 H new ATOM 391 N LEU A 27 9.264 4.777 -2.212 1.00 0.42 N ATOM 392 CA LEU A 27 9.442 6.183 -1.853 1.00 0.45 C ATOM 393 C LEU A 27 8.118 6.793 -1.420 1.00 0.43 C ATOM 394 O LEU A 27 7.353 7.274 -2.240 1.00 0.48 O ATOM 395 CB LEU A 27 10.022 6.939 -3.059 1.00 0.56 C ATOM 396 CG LEU A 27 9.842 6.244 -4.406 1.00 1.25 C ATOM 397 CD1 LEU A 27 8.412 6.413 -4.878 1.00 1.94 C ATOM 398 CD2 LEU A 27 10.828 6.790 -5.425 1.00 1.67 C ATOM 0 H LEU A 27 9.378 4.588 -3.208 1.00 0.42 H new ATOM 0 HA LEU A 27 10.134 6.260 -1.014 1.00 0.45 H new ATOM 0 HB2 LEU A 27 9.556 7.923 -3.110 1.00 0.56 H new ATOM 0 HB3 LEU A 27 11.087 7.099 -2.890 1.00 0.56 H new ATOM 0 HG LEU A 27 10.045 5.179 -4.291 1.00 1.25 H new ATOM 0 HD11 LEU A 27 8.285 5.916 -5.840 1.00 1.94 H new ATOM 0 HD12 LEU A 27 7.733 5.970 -4.149 1.00 1.94 H new ATOM 0 HD13 LEU A 27 8.187 7.474 -4.985 1.00 1.94 H new ATOM 0 HD21 LEU A 27 10.684 6.282 -6.379 1.00 1.67 H new ATOM 0 HD22 LEU A 27 10.662 7.860 -5.555 1.00 1.67 H new ATOM 0 HD23 LEU A 27 11.846 6.620 -5.074 1.00 1.67 H new ATOM 410 N LEU A 28 7.867 6.797 -0.119 1.00 0.45 N ATOM 411 CA LEU A 28 6.578 7.174 0.409 1.00 0.49 C ATOM 412 C LEU A 28 6.298 8.632 0.102 1.00 0.46 C ATOM 413 O LEU A 28 5.264 8.955 -0.456 1.00 0.46 O ATOM 414 CB LEU A 28 6.577 6.890 1.909 1.00 0.63 C ATOM 415 CG LEU A 28 6.315 8.076 2.830 1.00 0.67 C ATOM 416 CD1 LEU A 28 4.833 8.419 2.887 1.00 0.83 C ATOM 417 CD2 LEU A 28 6.849 7.800 4.224 1.00 0.97 C ATOM 0 H LEU A 28 8.552 6.539 0.592 1.00 0.45 H new ATOM 0 HA LEU A 28 5.781 6.595 -0.057 1.00 0.49 H new ATOM 0 HB2 LEU A 28 5.823 6.129 2.111 1.00 0.63 H new ATOM 0 HB3 LEU A 28 7.543 6.460 2.175 1.00 0.63 H new ATOM 0 HG LEU A 28 6.842 8.937 2.418 1.00 0.67 H new ATOM 0 HD11 LEU A 28 4.682 9.269 3.552 1.00 0.83 H new ATOM 0 HD12 LEU A 28 4.480 8.673 1.888 1.00 0.83 H new ATOM 0 HD13 LEU A 28 4.275 7.561 3.262 1.00 0.83 H new ATOM 0 HD21 LEU A 28 6.652 8.659 4.866 1.00 0.97 H new ATOM 0 HD22 LEU A 28 6.356 6.919 4.635 1.00 0.97 H new ATOM 0 HD23 LEU A 28 7.923 7.624 4.174 1.00 0.97 H new ATOM 429 N SER A 29 7.264 9.485 0.412 1.00 0.49 N ATOM 430 CA SER A 29 7.151 10.919 0.190 1.00 0.58 C ATOM 431 C SER A 29 7.005 11.209 -1.294 1.00 0.58 C ATOM 432 O SER A 29 6.232 12.082 -1.717 1.00 0.61 O ATOM 433 CB SER A 29 8.387 11.617 0.755 1.00 0.72 C ATOM 434 OG SER A 29 9.572 10.978 0.301 1.00 1.43 O ATOM 0 H SER A 29 8.152 9.200 0.826 1.00 0.49 H new ATOM 0 HA SER A 29 6.265 11.297 0.700 1.00 0.58 H new ATOM 0 HB2 SER A 29 8.392 12.664 0.450 1.00 0.72 H new ATOM 0 HB3 SER A 29 8.354 11.602 1.844 1.00 0.72 H new ATOM 0 HG SER A 29 10.354 11.438 0.671 1.00 1.43 H new ATOM 440 N THR A 30 7.700 10.416 -2.086 1.00 0.60 N ATOM 441 CA THR A 30 7.689 10.580 -3.505 1.00 0.68 C ATOM 442 C THR A 30 6.337 10.118 -4.035 1.00 0.65 C ATOM 443 O THR A 30 5.773 10.693 -4.970 1.00 0.74 O ATOM 444 CB THR A 30 8.869 9.826 -4.107 1.00 0.79 C ATOM 445 OG1 THR A 30 10.092 10.531 -3.857 1.00 1.42 O ATOM 446 CG2 THR A 30 8.668 9.620 -5.569 1.00 0.94 C ATOM 0 H THR A 30 8.282 9.647 -1.754 1.00 0.60 H new ATOM 0 HA THR A 30 7.810 11.625 -3.792 1.00 0.68 H new ATOM 0 HB THR A 30 8.934 8.847 -3.632 1.00 0.79 H new ATOM 0 HG1 THR A 30 10.841 10.035 -4.248 1.00 1.42 H new ATOM 0 HG21 THR A 30 9.521 9.080 -5.981 1.00 0.94 H new ATOM 0 HG22 THR A 30 7.759 9.042 -5.733 1.00 0.94 H new ATOM 0 HG23 THR A 30 8.578 10.587 -6.064 1.00 0.94 H new ATOM 454 N VAL A 31 5.802 9.114 -3.367 1.00 0.56 N ATOM 455 CA VAL A 31 4.444 8.675 -3.580 1.00 0.58 C ATOM 456 C VAL A 31 3.452 9.802 -3.262 1.00 0.56 C ATOM 457 O VAL A 31 2.603 10.111 -4.074 1.00 0.67 O ATOM 458 CB VAL A 31 4.152 7.404 -2.743 1.00 0.55 C ATOM 459 CG1 VAL A 31 2.665 7.180 -2.536 1.00 0.65 C ATOM 460 CG2 VAL A 31 4.762 6.197 -3.430 1.00 0.57 C ATOM 0 H VAL A 31 6.304 8.579 -2.658 1.00 0.56 H new ATOM 0 HA VAL A 31 4.319 8.418 -4.632 1.00 0.58 H new ATOM 0 HB VAL A 31 4.599 7.545 -1.759 1.00 0.55 H new ATOM 0 HG11 VAL A 31 2.512 6.278 -1.944 1.00 0.65 H new ATOM 0 HG12 VAL A 31 2.238 8.035 -2.012 1.00 0.65 H new ATOM 0 HG13 VAL A 31 2.176 7.066 -3.504 1.00 0.65 H new ATOM 0 HG21 VAL A 31 4.558 5.302 -2.842 1.00 0.57 H new ATOM 0 HG22 VAL A 31 4.328 6.086 -4.424 1.00 0.57 H new ATOM 0 HG23 VAL A 31 5.840 6.335 -3.518 1.00 0.57 H new ATOM 470 N THR A 32 3.598 10.458 -2.112 1.00 0.49 N ATOM 471 CA THR A 32 2.647 11.499 -1.688 1.00 0.52 C ATOM 472 C THR A 32 2.603 12.691 -2.637 1.00 0.64 C ATOM 473 O THR A 32 1.705 13.527 -2.513 1.00 0.72 O ATOM 474 CB THR A 32 2.829 11.984 -0.226 1.00 0.48 C ATOM 475 OG1 THR A 32 3.133 13.383 -0.171 1.00 0.67 O ATOM 476 CG2 THR A 32 3.911 11.212 0.465 1.00 0.52 C ATOM 0 H THR A 32 4.361 10.292 -1.455 1.00 0.49 H new ATOM 0 HA THR A 32 1.684 10.991 -1.730 1.00 0.52 H new ATOM 0 HB THR A 32 1.883 11.812 0.287 1.00 0.48 H new ATOM 0 HG1 THR A 32 3.240 13.658 0.764 1.00 0.67 H new ATOM 0 HG21 THR A 32 4.018 11.572 1.488 1.00 0.52 H new ATOM 0 HG22 THR A 32 3.651 10.153 0.478 1.00 0.52 H new ATOM 0 HG23 THR A 32 4.852 11.348 -0.068 1.00 0.52 H new ATOM 484 N ALA A 33 3.630 12.838 -3.484 1.00 0.69 N ATOM 485 CA ALA A 33 3.638 13.834 -4.587 1.00 0.82 C ATOM 486 C ALA A 33 2.420 13.767 -5.522 1.00 0.88 C ATOM 487 O ALA A 33 2.546 13.968 -6.732 1.00 0.93 O ATOM 488 CB ALA A 33 4.903 13.675 -5.397 1.00 0.89 C ATOM 0 H ALA A 33 4.480 12.277 -3.433 1.00 0.69 H new ATOM 0 HA ALA A 33 3.591 14.811 -4.107 1.00 0.82 H new ATOM 0 HB1 ALA A 33 4.911 14.405 -6.207 1.00 0.89 H new ATOM 0 HB2 ALA A 33 5.769 13.836 -4.755 1.00 0.89 H new ATOM 0 HB3 ALA A 33 4.943 12.669 -5.815 1.00 0.89 H new ATOM 494 N GLN A 34 1.254 13.519 -4.946 1.00 0.92 N ATOM 495 CA GLN A 34 0.021 13.290 -5.670 1.00 0.98 C ATOM 496 C GLN A 34 -1.032 12.808 -4.706 1.00 0.91 C ATOM 497 O GLN A 34 -0.878 12.932 -3.490 1.00 0.81 O ATOM 498 CB GLN A 34 0.228 12.218 -6.721 1.00 1.04 C ATOM 499 CG GLN A 34 0.874 10.965 -6.188 1.00 0.94 C ATOM 500 CD GLN A 34 2.088 10.550 -7.009 1.00 0.96 C ATOM 501 OE1 GLN A 34 3.265 11.075 -6.666 1.00 1.05 O flip ATOM 502 NE2 GLN A 34 1.965 9.780 -7.961 1.00 0.89 N flip ATOM 0 H GLN A 34 1.140 13.471 -3.934 1.00 0.92 H new ATOM 0 HA GLN A 34 -0.288 14.220 -6.147 1.00 0.98 H new ATOM 0 HB2 GLN A 34 -0.736 11.961 -7.160 1.00 1.04 H new ATOM 0 HB3 GLN A 34 0.846 12.622 -7.523 1.00 1.04 H new ATOM 0 HG2 GLN A 34 1.175 11.126 -5.153 1.00 0.94 H new ATOM 0 HG3 GLN A 34 0.145 10.155 -6.186 1.00 0.94 H new ATOM 0 HE21 GLN A 34 1.048 9.398 -8.193 1.00 0.89 H new ATOM 0 HE22 GLN A 34 2.780 9.523 -8.518 1.00 0.89 H new ATOM 511 N PHE A 35 -2.103 12.263 -5.245 1.00 0.98 N ATOM 512 CA PHE A 35 -3.017 11.497 -4.451 1.00 0.94 C ATOM 513 C PHE A 35 -2.868 10.020 -4.810 1.00 0.94 C ATOM 514 O PHE A 35 -3.501 9.522 -5.739 1.00 1.07 O ATOM 515 CB PHE A 35 -4.418 11.976 -4.764 1.00 1.08 C ATOM 516 CG PHE A 35 -4.742 13.331 -4.194 1.00 1.12 C ATOM 517 CD1 PHE A 35 -3.996 13.861 -3.149 1.00 1.15 C ATOM 518 CD2 PHE A 35 -5.796 14.074 -4.699 1.00 1.39 C ATOM 519 CE1 PHE A 35 -4.295 15.103 -2.625 1.00 1.25 C ATOM 520 CE2 PHE A 35 -6.099 15.316 -4.179 1.00 1.50 C ATOM 521 CZ PHE A 35 -5.347 15.832 -3.140 1.00 1.33 C ATOM 0 H PHE A 35 -2.354 12.341 -6.230 1.00 0.98 H new ATOM 0 HA PHE A 35 -2.814 11.621 -3.387 1.00 0.94 H new ATOM 0 HB2 PHE A 35 -4.547 12.008 -5.846 1.00 1.08 H new ATOM 0 HB3 PHE A 35 -5.134 11.250 -4.379 1.00 1.08 H new ATOM 0 HD1 PHE A 35 -3.172 13.295 -2.741 1.00 1.15 H new ATOM 0 HD2 PHE A 35 -6.388 13.677 -5.510 1.00 1.39 H new ATOM 0 HE1 PHE A 35 -3.706 15.503 -1.813 1.00 1.25 H new ATOM 0 HE2 PHE A 35 -6.923 15.885 -4.584 1.00 1.50 H new ATOM 0 HZ PHE A 35 -5.583 16.804 -2.732 1.00 1.33 H new ATOM 531 N PRO A 36 -2.003 9.322 -4.070 1.00 0.82 N ATOM 532 CA PRO A 36 -1.764 7.890 -4.197 1.00 0.85 C ATOM 533 C PRO A 36 -1.989 7.069 -2.915 1.00 0.77 C ATOM 534 O PRO A 36 -1.709 5.873 -2.885 1.00 0.83 O ATOM 535 CB PRO A 36 -0.278 7.947 -4.432 1.00 0.82 C ATOM 536 CG PRO A 36 0.163 8.955 -3.408 1.00 0.67 C ATOM 537 CD PRO A 36 -0.996 9.897 -3.201 1.00 0.69 C ATOM 0 HA PRO A 36 -2.416 7.421 -4.933 1.00 0.85 H new ATOM 0 HB2 PRO A 36 0.196 6.977 -4.280 1.00 0.82 H new ATOM 0 HB3 PRO A 36 -0.037 8.264 -5.447 1.00 0.82 H new ATOM 0 HG2 PRO A 36 0.434 8.464 -2.473 1.00 0.67 H new ATOM 0 HG3 PRO A 36 1.045 9.496 -3.752 1.00 0.67 H new ATOM 0 HD2 PRO A 36 -1.320 9.924 -2.161 1.00 0.69 H new ATOM 0 HD3 PRO A 36 -0.747 10.920 -3.484 1.00 0.69 H new ATOM 545 N GLY A 37 -2.496 7.705 -1.870 1.00 0.67 N ATOM 546 CA GLY A 37 -2.370 7.149 -0.527 1.00 0.60 C ATOM 547 C GLY A 37 -1.402 7.972 0.282 1.00 0.48 C ATOM 548 O GLY A 37 -1.352 7.895 1.500 1.00 0.51 O ATOM 0 H GLY A 37 -2.992 8.595 -1.921 1.00 0.67 H new ATOM 0 HA2 GLY A 37 -3.344 7.133 -0.038 1.00 0.60 H new ATOM 0 HA3 GLY A 37 -2.025 6.117 -0.583 1.00 0.60 H new ATOM 552 N ALA A 38 -0.653 8.775 -0.447 1.00 0.45 N ATOM 553 CA ALA A 38 0.233 9.793 0.082 1.00 0.40 C ATOM 554 C ALA A 38 1.122 9.314 1.222 1.00 0.35 C ATOM 555 O ALA A 38 2.202 8.780 0.992 1.00 0.43 O ATOM 556 CB ALA A 38 -0.571 11.000 0.506 1.00 0.41 C ATOM 0 H ALA A 38 -0.645 8.734 -1.466 1.00 0.45 H new ATOM 0 HA ALA A 38 0.914 10.058 -0.727 1.00 0.40 H new ATOM 0 HB1 ALA A 38 0.099 11.762 0.903 1.00 0.41 H new ATOM 0 HB2 ALA A 38 -1.107 11.400 -0.354 1.00 0.41 H new ATOM 0 HB3 ALA A 38 -1.286 10.709 1.276 1.00 0.41 H new ATOM 562 N SER A 39 0.640 9.467 2.440 1.00 0.32 N ATOM 563 CA SER A 39 1.488 9.367 3.608 1.00 0.34 C ATOM 564 C SER A 39 0.862 8.445 4.634 1.00 0.32 C ATOM 565 O SER A 39 1.352 8.306 5.756 1.00 0.48 O ATOM 566 CB SER A 39 1.696 10.761 4.188 1.00 0.41 C ATOM 567 OG SER A 39 2.520 10.730 5.342 1.00 1.11 O ATOM 0 H SER A 39 -0.340 9.662 2.645 1.00 0.32 H new ATOM 0 HA SER A 39 2.454 8.947 3.327 1.00 0.34 H new ATOM 0 HB2 SER A 39 2.149 11.405 3.434 1.00 0.41 H new ATOM 0 HB3 SER A 39 0.730 11.198 4.442 1.00 0.41 H new ATOM 0 HG SER A 39 2.403 9.874 5.805 1.00 1.11 H new ATOM 573 N GLY A 40 -0.221 7.816 4.238 1.00 0.36 N ATOM 574 CA GLY A 40 -0.937 6.951 5.130 1.00 0.35 C ATOM 575 C GLY A 40 -1.507 5.782 4.401 1.00 0.32 C ATOM 576 O GLY A 40 -1.884 5.899 3.236 1.00 0.39 O ATOM 0 H GLY A 40 -0.621 7.891 3.303 1.00 0.36 H new ATOM 0 HA2 GLY A 40 -0.269 6.602 5.918 1.00 0.35 H new ATOM 0 HA3 GLY A 40 -1.739 7.507 5.615 1.00 0.35 H new ATOM 580 N LEU A 41 -1.601 4.652 5.048 1.00 0.28 N ATOM 581 CA LEU A 41 -2.187 3.534 4.377 1.00 0.26 C ATOM 582 C LEU A 41 -3.287 2.885 5.165 1.00 0.25 C ATOM 583 O LEU A 41 -3.363 2.976 6.389 1.00 0.28 O ATOM 584 CB LEU A 41 -1.157 2.464 4.016 1.00 0.29 C ATOM 585 CG LEU A 41 -0.801 2.371 2.537 1.00 0.35 C ATOM 586 CD1 LEU A 41 -2.053 2.232 1.700 1.00 0.56 C ATOM 587 CD2 LEU A 41 -0.021 3.588 2.103 1.00 0.45 C ATOM 0 H LEU A 41 -1.290 4.487 6.005 1.00 0.28 H new ATOM 0 HA LEU A 41 -2.609 3.956 3.465 1.00 0.26 H new ATOM 0 HB2 LEU A 41 -0.245 2.657 4.580 1.00 0.29 H new ATOM 0 HB3 LEU A 41 -1.535 1.495 4.343 1.00 0.29 H new ATOM 0 HG LEU A 41 -0.180 1.487 2.389 1.00 0.35 H new ATOM 0 HD11 LEU A 41 -1.781 2.167 0.646 1.00 0.56 H new ATOM 0 HD12 LEU A 41 -2.588 1.329 1.993 1.00 0.56 H new ATOM 0 HD13 LEU A 41 -2.693 3.100 1.856 1.00 0.56 H new ATOM 0 HD21 LEU A 41 0.225 3.504 1.044 1.00 0.45 H new ATOM 0 HD22 LEU A 41 -0.622 4.483 2.267 1.00 0.45 H new ATOM 0 HD23 LEU A 41 0.898 3.657 2.684 1.00 0.45 H new ATOM 599 N ARG A 42 -4.165 2.285 4.405 1.00 0.23 N ATOM 600 CA ARG A 42 -5.042 1.240 4.874 1.00 0.21 C ATOM 601 C ARG A 42 -5.020 0.195 3.790 1.00 0.21 C ATOM 602 O ARG A 42 -4.501 0.477 2.720 1.00 0.27 O ATOM 603 CB ARG A 42 -6.444 1.737 5.080 1.00 0.24 C ATOM 604 CG ARG A 42 -6.495 3.037 5.819 1.00 0.32 C ATOM 605 CD ARG A 42 -7.919 3.509 5.889 1.00 0.39 C ATOM 606 NE ARG A 42 -8.055 4.813 6.538 1.00 0.99 N ATOM 607 CZ ARG A 42 -8.160 4.989 7.857 1.00 1.25 C ATOM 608 NH1 ARG A 42 -8.152 3.942 8.673 1.00 1.20 N ATOM 609 NH2 ARG A 42 -8.275 6.211 8.358 1.00 1.94 N ATOM 0 H ARG A 42 -4.295 2.513 3.419 1.00 0.23 H new ATOM 0 HA ARG A 42 -4.711 0.856 5.839 1.00 0.21 H new ATOM 0 HB2 ARG A 42 -6.929 1.856 4.111 1.00 0.24 H new ATOM 0 HB3 ARG A 42 -7.013 0.988 5.631 1.00 0.24 H new ATOM 0 HG2 ARG A 42 -6.090 2.914 6.824 1.00 0.32 H new ATOM 0 HG3 ARG A 42 -5.877 3.780 5.315 1.00 0.32 H new ATOM 0 HD2 ARG A 42 -8.327 3.567 4.880 1.00 0.39 H new ATOM 0 HD3 ARG A 42 -8.514 2.775 6.432 1.00 0.39 H new ATOM 0 HE ARG A 42 -8.071 5.642 5.944 1.00 0.99 H new ATOM 0 HH11 ARG A 42 -8.065 3.000 8.293 1.00 1.20 H new ATOM 0 HH12 ARG A 42 -8.232 4.080 9.680 1.00 1.20 H new ATOM 0 HH21 ARG A 42 -8.283 7.019 7.735 1.00 1.94 H new ATOM 0 HH22 ARG A 42 -8.355 6.343 9.366 1.00 1.94 H new ATOM 623 N TYR A 43 -5.475 -1.007 4.033 1.00 0.22 N ATOM 624 CA TYR A 43 -5.671 -1.922 2.926 1.00 0.25 C ATOM 625 C TYR A 43 -6.689 -2.986 3.232 1.00 0.33 C ATOM 626 O TYR A 43 -7.044 -3.196 4.395 1.00 0.41 O ATOM 627 CB TYR A 43 -4.346 -2.514 2.463 1.00 0.26 C ATOM 628 CG TYR A 43 -3.553 -3.265 3.515 1.00 0.39 C ATOM 629 CD1 TYR A 43 -2.185 -3.354 3.433 1.00 0.70 C ATOM 630 CD2 TYR A 43 -4.183 -3.862 4.598 1.00 0.98 C ATOM 631 CE1 TYR A 43 -1.447 -4.019 4.391 1.00 0.77 C ATOM 632 CE2 TYR A 43 -3.461 -4.535 5.563 1.00 1.14 C ATOM 633 CZ TYR A 43 -2.111 -4.670 5.426 1.00 0.76 C ATOM 634 OH TYR A 43 -1.367 -5.265 6.420 1.00 0.97 O ATOM 0 H TYR A 43 -5.712 -1.372 4.955 1.00 0.22 H new ATOM 0 HA TYR A 43 -6.080 -1.342 2.099 1.00 0.25 H new ATOM 0 HB2 TYR A 43 -4.543 -3.191 1.632 1.00 0.26 H new ATOM 0 HB3 TYR A 43 -3.725 -1.706 2.075 1.00 0.26 H new ATOM 0 HD1 TYR A 43 -1.675 -2.893 2.600 1.00 0.70 H new ATOM 0 HD2 TYR A 43 -5.257 -3.799 4.687 1.00 0.98 H new ATOM 0 HE1 TYR A 43 -0.368 -4.034 4.338 1.00 0.77 H new ATOM 0 HE2 TYR A 43 -3.963 -4.953 6.423 1.00 1.14 H new ATOM 0 HH TYR A 43 -0.693 -5.851 6.017 1.00 0.97 H new ATOM 644 N ARG A 44 -7.158 -3.632 2.178 1.00 0.35 N ATOM 645 CA ARG A 44 -8.170 -4.649 2.289 1.00 0.43 C ATOM 646 C ARG A 44 -7.678 -6.035 1.894 1.00 0.47 C ATOM 647 O ARG A 44 -7.007 -6.196 0.859 1.00 0.50 O ATOM 648 CB ARG A 44 -9.396 -4.288 1.454 1.00 0.57 C ATOM 649 CG ARG A 44 -10.332 -3.310 2.135 1.00 1.17 C ATOM 650 CD ARG A 44 -10.913 -3.893 3.417 1.00 1.33 C ATOM 651 NE ARG A 44 -11.897 -2.996 4.010 1.00 1.56 N ATOM 652 CZ ARG A 44 -12.600 -3.253 5.108 1.00 1.98 C ATOM 653 NH1 ARG A 44 -12.434 -4.389 5.776 1.00 2.27 N ATOM 654 NH2 ARG A 44 -13.479 -2.360 5.537 1.00 2.72 N ATOM 0 H ARG A 44 -6.842 -3.460 1.223 1.00 0.35 H new ATOM 0 HA ARG A 44 -8.437 -4.689 3.345 1.00 0.43 H new ATOM 0 HB2 ARG A 44 -9.066 -3.862 0.507 1.00 0.57 H new ATOM 0 HB3 ARG A 44 -9.946 -5.200 1.219 1.00 0.57 H new ATOM 0 HG2 ARG A 44 -9.795 -2.390 2.364 1.00 1.17 H new ATOM 0 HG3 ARG A 44 -11.142 -3.046 1.455 1.00 1.17 H new ATOM 0 HD2 ARG A 44 -11.378 -4.855 3.203 1.00 1.33 H new ATOM 0 HD3 ARG A 44 -10.110 -4.078 4.131 1.00 1.33 H new ATOM 0 HE ARG A 44 -12.058 -2.102 3.546 1.00 1.56 H new ATOM 0 HH11 ARG A 44 -11.759 -5.080 5.448 1.00 2.27 H new ATOM 0 HH12 ARG A 44 -12.982 -4.571 6.617 1.00 2.27 H new ATOM 0 HH21 ARG A 44 -13.610 -1.487 5.026 1.00 2.72 H new ATOM 0 HH22 ARG A 44 -14.025 -2.545 6.378 1.00 2.72 H new ATOM 668 N ASN A 45 -7.888 -6.943 2.861 1.00 0.55 N ATOM 669 CA ASN A 45 -8.312 -8.353 2.680 1.00 0.90 C ATOM 670 C ASN A 45 -7.259 -9.486 2.712 1.00 1.23 C ATOM 671 O ASN A 45 -7.402 -10.344 3.577 1.00 1.89 O ATOM 672 CB ASN A 45 -9.368 -8.552 1.576 1.00 1.76 C ATOM 673 CG ASN A 45 -8.836 -8.734 0.163 1.00 2.34 C ATOM 674 OD1 ASN A 45 -8.723 -7.775 -0.593 1.00 3.04 O ATOM 675 ND2 ASN A 45 -8.539 -9.967 -0.213 1.00 2.60 N ATOM 0 H ASN A 45 -7.761 -6.707 3.845 1.00 0.55 H new ATOM 0 HA ASN A 45 -8.787 -8.503 3.650 1.00 0.90 H new ATOM 0 HB2 ASN A 45 -9.970 -9.425 1.831 1.00 1.76 H new ATOM 0 HB3 ASN A 45 -10.037 -7.691 1.582 1.00 1.76 H new ATOM 0 HD21 ASN A 45 -8.203 -10.145 -1.160 1.00 2.60 H new ATOM 0 HD22 ASN A 45 -8.646 -10.740 0.444 1.00 2.60 H new ATOM 682 N PRO A 46 -6.214 -9.575 1.842 1.00 1.76 N ATOM 683 CA PRO A 46 -5.363 -10.780 1.778 1.00 2.54 C ATOM 684 C PRO A 46 -4.615 -11.078 3.081 1.00 2.96 C ATOM 685 O PRO A 46 -3.876 -12.055 3.177 1.00 3.62 O ATOM 686 CB PRO A 46 -4.380 -10.485 0.644 1.00 3.25 C ATOM 687 CG PRO A 46 -5.030 -9.406 -0.139 1.00 3.16 C ATOM 688 CD PRO A 46 -5.769 -8.583 0.870 1.00 2.27 C ATOM 0 HA PRO A 46 -5.969 -11.670 1.611 1.00 2.54 H new ATOM 0 HB2 PRO A 46 -3.412 -10.167 1.031 1.00 3.25 H new ATOM 0 HB3 PRO A 46 -4.204 -11.369 0.031 1.00 3.25 H new ATOM 0 HG2 PRO A 46 -4.292 -8.807 -0.672 1.00 3.16 H new ATOM 0 HG3 PRO A 46 -5.709 -9.816 -0.887 1.00 3.16 H new ATOM 0 HD2 PRO A 46 -5.125 -7.831 1.327 1.00 2.27 H new ATOM 0 HD3 PRO A 46 -6.609 -8.053 0.421 1.00 2.27 H new ATOM 696 N VAL A 47 -4.801 -10.221 4.070 1.00 2.80 N ATOM 697 CA VAL A 47 -4.341 -10.490 5.411 1.00 3.37 C ATOM 698 C VAL A 47 -5.498 -11.019 6.243 1.00 3.08 C ATOM 699 O VAL A 47 -5.868 -12.186 6.136 1.00 3.41 O ATOM 700 CB VAL A 47 -3.696 -9.237 6.052 1.00 3.84 C ATOM 701 CG1 VAL A 47 -4.566 -7.991 5.891 1.00 3.33 C ATOM 702 CG2 VAL A 47 -3.343 -9.483 7.512 1.00 4.42 C ATOM 0 H VAL A 47 -5.274 -9.324 3.961 1.00 2.80 H new ATOM 0 HA VAL A 47 -3.562 -11.251 5.373 1.00 3.37 H new ATOM 0 HB VAL A 47 -2.769 -9.046 5.511 1.00 3.84 H new ATOM 0 HG11 VAL A 47 -4.071 -7.139 6.357 1.00 3.33 H new ATOM 0 HG12 VAL A 47 -4.718 -7.788 4.831 1.00 3.33 H new ATOM 0 HG13 VAL A 47 -5.531 -8.157 6.370 1.00 3.33 H new ATOM 0 HG21 VAL A 47 -2.892 -8.585 7.934 1.00 4.42 H new ATOM 0 HG22 VAL A 47 -4.247 -9.730 8.068 1.00 4.42 H new ATOM 0 HG23 VAL A 47 -2.637 -10.310 7.581 1.00 4.42 H new ATOM 712 N SER A 48 -6.064 -10.162 7.052 1.00 2.74 N ATOM 713 CA SER A 48 -7.174 -10.515 7.874 1.00 2.75 C ATOM 714 C SER A 48 -8.450 -9.795 7.424 1.00 1.96 C ATOM 715 O SER A 48 -9.441 -9.760 8.150 1.00 2.33 O ATOM 716 CB SER A 48 -6.816 -10.211 9.317 1.00 3.21 C ATOM 717 OG SER A 48 -5.865 -11.142 9.807 1.00 3.32 O ATOM 0 H SER A 48 -5.760 -9.194 7.154 1.00 2.74 H new ATOM 0 HA SER A 48 -7.385 -11.580 7.780 1.00 2.75 H new ATOM 0 HB2 SER A 48 -6.414 -9.201 9.392 1.00 3.21 H new ATOM 0 HB3 SER A 48 -7.714 -10.243 9.934 1.00 3.21 H new ATOM 0 HG SER A 48 -5.647 -10.927 10.738 1.00 3.32 H new ATOM 723 N GLN A 49 -8.401 -9.218 6.211 1.00 1.21 N ATOM 724 CA GLN A 49 -9.459 -8.328 5.698 1.00 1.14 C ATOM 725 C GLN A 49 -9.610 -7.082 6.544 1.00 1.20 C ATOM 726 O GLN A 49 -10.633 -6.400 6.533 1.00 1.90 O ATOM 727 CB GLN A 49 -10.772 -9.028 5.664 1.00 1.97 C ATOM 728 CG GLN A 49 -10.839 -10.056 4.589 1.00 2.63 C ATOM 729 CD GLN A 49 -12.182 -10.084 3.926 1.00 3.38 C ATOM 730 OE1 GLN A 49 -12.173 -10.315 2.637 1.00 4.20 O flip ATOM 731 NE2 GLN A 49 -13.216 -9.857 4.557 1.00 3.27 N flip ATOM 0 H GLN A 49 -7.629 -9.355 5.559 1.00 1.21 H new ATOM 0 HA GLN A 49 -9.157 -8.042 4.690 1.00 1.14 H new ATOM 0 HB2 GLN A 49 -10.953 -9.502 6.629 1.00 1.97 H new ATOM 0 HB3 GLN A 49 -11.567 -8.297 5.514 1.00 1.97 H new ATOM 0 HG2 GLN A 49 -10.070 -9.852 3.844 1.00 2.63 H new ATOM 0 HG3 GLN A 49 -10.622 -11.037 5.011 1.00 2.63 H new ATOM 0 HE21 GLN A 49 -13.173 -9.683 5.561 1.00 3.27 H new ATOM 0 HE22 GLN A 49 -14.115 -9.844 4.075 1.00 3.27 H new ATOM 740 N SER A 50 -8.559 -6.798 7.230 1.00 0.86 N ATOM 741 CA SER A 50 -8.461 -5.623 8.089 1.00 0.87 C ATOM 742 C SER A 50 -7.949 -4.418 7.319 1.00 0.98 C ATOM 743 O SER A 50 -6.955 -4.528 6.604 1.00 1.72 O ATOM 744 CB SER A 50 -7.513 -5.904 9.236 1.00 0.91 C ATOM 745 OG SER A 50 -7.654 -7.235 9.694 1.00 1.46 O ATOM 0 H SER A 50 -7.717 -7.373 7.224 1.00 0.86 H new ATOM 0 HA SER A 50 -9.460 -5.403 8.466 1.00 0.87 H new ATOM 0 HB2 SER A 50 -6.486 -5.733 8.914 1.00 0.91 H new ATOM 0 HB3 SER A 50 -7.710 -5.211 10.054 1.00 0.91 H new ATOM 0 HG SER A 50 -7.031 -7.394 10.433 1.00 1.46 H new ATOM 751 N MET A 51 -8.623 -3.273 7.470 1.00 0.51 N ATOM 752 CA MET A 51 -8.135 -2.015 6.903 1.00 0.48 C ATOM 753 C MET A 51 -6.887 -1.559 7.648 1.00 0.44 C ATOM 754 O MET A 51 -6.954 -0.717 8.542 1.00 0.59 O ATOM 755 CB MET A 51 -9.200 -0.905 6.955 1.00 0.57 C ATOM 756 CG MET A 51 -9.898 -0.766 8.300 1.00 1.07 C ATOM 757 SD MET A 51 -10.928 0.709 8.399 1.00 1.84 S ATOM 758 CE MET A 51 -12.080 0.422 7.058 1.00 2.35 C ATOM 0 H MET A 51 -9.504 -3.193 7.978 1.00 0.51 H new ATOM 0 HA MET A 51 -7.898 -2.200 5.855 1.00 0.48 H new ATOM 0 HB2 MET A 51 -8.729 0.045 6.704 1.00 0.57 H new ATOM 0 HB3 MET A 51 -9.950 -1.102 6.189 1.00 0.57 H new ATOM 0 HG2 MET A 51 -10.514 -1.647 8.478 1.00 1.07 H new ATOM 0 HG3 MET A 51 -9.150 -0.735 9.092 1.00 1.07 H new ATOM 0 HE1 MET A 51 -12.893 1.145 7.116 1.00 2.35 H new ATOM 0 HE2 MET A 51 -11.563 0.533 6.105 1.00 2.35 H new ATOM 0 HE3 MET A 51 -12.485 -0.587 7.136 1.00 2.35 H new ATOM 768 N ARG A 52 -5.749 -2.111 7.277 1.00 0.35 N ATOM 769 CA ARG A 52 -4.514 -1.804 7.981 1.00 0.36 C ATOM 770 C ARG A 52 -3.535 -1.098 7.067 1.00 0.28 C ATOM 771 O ARG A 52 -3.528 -1.294 5.861 1.00 0.30 O ATOM 772 CB ARG A 52 -3.876 -3.063 8.573 1.00 0.48 C ATOM 773 CG ARG A 52 -2.482 -2.834 9.105 1.00 0.75 C ATOM 774 CD ARG A 52 -1.725 -4.137 9.173 1.00 0.70 C ATOM 775 NE ARG A 52 -0.529 -4.022 10.007 1.00 1.42 N ATOM 776 CZ ARG A 52 0.088 -5.038 10.604 1.00 1.76 C ATOM 777 NH1 ARG A 52 -0.377 -6.277 10.491 1.00 1.81 N ATOM 778 NH2 ARG A 52 1.180 -4.805 11.321 1.00 2.48 N ATOM 0 H ARG A 52 -5.650 -2.767 6.502 1.00 0.35 H new ATOM 0 HA ARG A 52 -4.766 -1.137 8.805 1.00 0.36 H new ATOM 0 HB2 ARG A 52 -4.508 -3.437 9.379 1.00 0.48 H new ATOM 0 HB3 ARG A 52 -3.842 -3.839 7.808 1.00 0.48 H new ATOM 0 HG2 ARG A 52 -1.952 -2.131 8.463 1.00 0.75 H new ATOM 0 HG3 ARG A 52 -2.534 -2.384 10.096 1.00 0.75 H new ATOM 0 HD2 ARG A 52 -2.375 -4.915 9.573 1.00 0.70 H new ATOM 0 HD3 ARG A 52 -1.440 -4.446 8.167 1.00 0.70 H new ATOM 0 HE ARG A 52 -0.137 -3.090 10.141 1.00 1.42 H new ATOM 0 HH11 ARG A 52 -1.217 -6.458 9.941 1.00 1.81 H new ATOM 0 HH12 ARG A 52 0.106 -7.047 10.954 1.00 1.81 H new ATOM 0 HH21 ARG A 52 1.538 -3.854 11.410 1.00 2.48 H new ATOM 0 HH22 ARG A 52 1.661 -5.577 11.783 1.00 2.48 H new ATOM 792 N GLY A 53 -2.724 -0.276 7.674 1.00 0.32 N ATOM 793 CA GLY A 53 -1.804 0.560 6.950 1.00 0.35 C ATOM 794 C GLY A 53 -0.404 0.008 6.811 1.00 0.32 C ATOM 795 O GLY A 53 0.005 -0.929 7.499 1.00 0.41 O ATOM 0 H GLY A 53 -2.682 -0.166 8.687 1.00 0.32 H new ATOM 0 HA2 GLY A 53 -2.207 0.738 5.953 1.00 0.35 H new ATOM 0 HA3 GLY A 53 -1.748 1.528 7.449 1.00 0.35 H new ATOM 799 N VAL A 54 0.311 0.648 5.909 1.00 0.31 N ATOM 800 CA VAL A 54 1.643 0.259 5.484 1.00 0.31 C ATOM 801 C VAL A 54 2.712 1.099 6.190 1.00 0.28 C ATOM 802 O VAL A 54 2.490 2.269 6.503 1.00 0.29 O ATOM 803 CB VAL A 54 1.791 0.368 3.948 1.00 0.36 C ATOM 804 CG1 VAL A 54 3.190 -0.025 3.497 1.00 0.40 C ATOM 805 CG2 VAL A 54 0.760 -0.515 3.264 1.00 0.43 C ATOM 0 H VAL A 54 -0.030 1.483 5.434 1.00 0.31 H new ATOM 0 HA VAL A 54 1.789 -0.784 5.765 1.00 0.31 H new ATOM 0 HB VAL A 54 1.625 1.408 3.666 1.00 0.36 H new ATOM 0 HG11 VAL A 54 3.261 0.062 2.413 1.00 0.40 H new ATOM 0 HG12 VAL A 54 3.921 0.635 3.963 1.00 0.40 H new ATOM 0 HG13 VAL A 54 3.391 -1.055 3.792 1.00 0.40 H new ATOM 0 HG21 VAL A 54 0.871 -0.433 2.183 1.00 0.43 H new ATOM 0 HG22 VAL A 54 0.910 -1.551 3.566 1.00 0.43 H new ATOM 0 HG23 VAL A 54 -0.241 -0.195 3.552 1.00 0.43 H new ATOM 815 N ARG A 55 3.853 0.471 6.460 1.00 0.30 N ATOM 816 CA ARG A 55 4.944 1.067 7.222 1.00 0.33 C ATOM 817 C ARG A 55 5.526 2.299 6.555 1.00 0.33 C ATOM 818 O ARG A 55 5.756 2.302 5.355 1.00 0.36 O ATOM 819 CB ARG A 55 6.052 0.068 7.316 1.00 0.42 C ATOM 820 CG ARG A 55 6.143 -0.656 8.618 1.00 0.63 C ATOM 821 CD ARG A 55 7.498 -1.263 8.655 1.00 1.67 C ATOM 822 NE ARG A 55 7.784 -1.980 9.892 1.00 2.30 N ATOM 823 CZ ARG A 55 8.372 -3.175 9.927 1.00 3.38 C ATOM 824 NH1 ARG A 55 8.715 -3.776 8.794 1.00 4.11 N ATOM 825 NH2 ARG A 55 8.616 -3.771 11.084 1.00 3.89 N ATOM 0 H ARG A 55 4.048 -0.481 6.150 1.00 0.30 H new ATOM 0 HA ARG A 55 4.538 1.353 8.192 1.00 0.33 H new ATOM 0 HB2 ARG A 55 5.928 -0.665 6.518 1.00 0.42 H new ATOM 0 HB3 ARG A 55 6.998 0.579 7.135 1.00 0.42 H new ATOM 0 HG2 ARG A 55 5.998 0.027 9.455 1.00 0.63 H new ATOM 0 HG3 ARG A 55 5.370 -1.421 8.694 1.00 0.63 H new ATOM 0 HD2 ARG A 55 7.602 -1.949 7.815 1.00 1.67 H new ATOM 0 HD3 ARG A 55 8.242 -0.478 8.520 1.00 1.67 H new ATOM 0 HE ARG A 55 7.520 -1.544 10.776 1.00 2.30 H new ATOM 0 HH11 ARG A 55 8.528 -3.323 7.899 1.00 4.11 H new ATOM 0 HH12 ARG A 55 9.165 -4.691 8.818 1.00 4.11 H new ATOM 0 HH21 ARG A 55 8.353 -3.315 11.958 1.00 3.89 H new ATOM 0 HH22 ARG A 55 9.067 -4.686 11.101 1.00 3.89 H new ATOM 839 N LEU A 56 5.772 3.334 7.338 1.00 0.37 N ATOM 840 CA LEU A 56 6.505 4.492 6.849 1.00 0.38 C ATOM 841 C LEU A 56 7.756 4.714 7.712 1.00 0.40 C ATOM 842 O LEU A 56 7.663 4.930 8.919 1.00 0.48 O ATOM 843 CB LEU A 56 5.597 5.752 6.737 1.00 0.45 C ATOM 844 CG LEU A 56 5.017 6.408 8.018 1.00 0.58 C ATOM 845 CD1 LEU A 56 4.494 5.388 9.016 1.00 1.48 C ATOM 846 CD2 LEU A 56 6.025 7.343 8.666 1.00 1.53 C ATOM 0 H LEU A 56 5.477 3.398 8.312 1.00 0.37 H new ATOM 0 HA LEU A 56 6.841 4.297 5.830 1.00 0.38 H new ATOM 0 HB2 LEU A 56 6.168 6.517 6.211 1.00 0.45 H new ATOM 0 HB3 LEU A 56 4.754 5.488 6.098 1.00 0.45 H new ATOM 0 HG LEU A 56 4.159 7.001 7.699 1.00 0.58 H new ATOM 0 HD11 LEU A 56 4.101 5.904 9.892 1.00 1.48 H new ATOM 0 HD12 LEU A 56 3.700 4.801 8.554 1.00 1.48 H new ATOM 0 HD13 LEU A 56 5.305 4.726 9.319 1.00 1.48 H new ATOM 0 HD21 LEU A 56 5.587 7.786 9.561 1.00 1.53 H new ATOM 0 HD22 LEU A 56 6.919 6.782 8.939 1.00 1.53 H new ATOM 0 HD23 LEU A 56 6.293 8.133 7.964 1.00 1.53 H new ATOM 858 N VAL A 57 8.934 4.575 7.101 1.00 0.37 N ATOM 859 CA VAL A 57 10.191 4.685 7.828 1.00 0.42 C ATOM 860 C VAL A 57 11.139 5.640 7.114 1.00 0.44 C ATOM 861 O VAL A 57 11.583 5.356 6.014 1.00 0.43 O ATOM 862 CB VAL A 57 10.892 3.314 7.945 1.00 0.44 C ATOM 863 CG1 VAL A 57 12.023 3.387 8.954 1.00 0.53 C ATOM 864 CG2 VAL A 57 9.905 2.217 8.319 1.00 0.49 C ATOM 0 H VAL A 57 9.039 4.386 6.104 1.00 0.37 H new ATOM 0 HA VAL A 57 9.953 5.060 8.823 1.00 0.42 H new ATOM 0 HB VAL A 57 11.309 3.063 6.970 1.00 0.44 H new ATOM 0 HG11 VAL A 57 12.509 2.414 9.027 1.00 0.53 H new ATOM 0 HG12 VAL A 57 12.750 4.132 8.632 1.00 0.53 H new ATOM 0 HG13 VAL A 57 11.624 3.667 9.929 1.00 0.53 H new ATOM 0 HG21 VAL A 57 10.430 1.265 8.393 1.00 0.49 H new ATOM 0 HG22 VAL A 57 9.445 2.453 9.278 1.00 0.49 H new ATOM 0 HG23 VAL A 57 9.132 2.146 7.553 1.00 0.49 H new ATOM 874 N GLU A 58 11.444 6.765 7.749 1.00 0.53 N ATOM 875 CA GLU A 58 12.396 7.755 7.216 1.00 0.60 C ATOM 876 C GLU A 58 12.073 8.153 5.770 1.00 0.54 C ATOM 877 O GLU A 58 12.977 8.369 4.958 1.00 0.60 O ATOM 878 CB GLU A 58 13.832 7.223 7.283 1.00 0.71 C ATOM 879 CG GLU A 58 14.153 6.517 8.583 1.00 0.78 C ATOM 880 CD GLU A 58 15.629 6.214 8.744 1.00 1.12 C ATOM 881 OE1 GLU A 58 16.328 6.979 9.439 1.00 1.51 O ATOM 882 OE2 GLU A 58 16.101 5.213 8.163 1.00 1.50 O ATOM 0 H GLU A 58 11.042 7.025 8.650 1.00 0.53 H new ATOM 0 HA GLU A 58 12.302 8.642 7.843 1.00 0.60 H new ATOM 0 HB2 GLU A 58 13.995 6.534 6.454 1.00 0.71 H new ATOM 0 HB3 GLU A 58 14.525 8.053 7.148 1.00 0.71 H new ATOM 0 HG2 GLU A 58 13.822 7.135 9.417 1.00 0.78 H new ATOM 0 HG3 GLU A 58 13.589 5.586 8.633 1.00 0.78 H new ATOM 889 N GLY A 59 10.791 8.254 5.448 1.00 0.49 N ATOM 890 CA GLY A 59 10.392 8.627 4.102 1.00 0.49 C ATOM 891 C GLY A 59 10.107 7.431 3.214 1.00 0.45 C ATOM 892 O GLY A 59 9.720 7.589 2.052 1.00 0.51 O ATOM 0 H GLY A 59 10.019 8.085 6.093 1.00 0.49 H new ATOM 0 HA2 GLY A 59 9.502 9.254 4.154 1.00 0.49 H new ATOM 0 HA3 GLY A 59 11.180 9.229 3.649 1.00 0.49 H new ATOM 896 N ILE A 60 10.294 6.232 3.750 1.00 0.38 N ATOM 897 CA ILE A 60 10.017 5.017 3.003 1.00 0.35 C ATOM 898 C ILE A 60 8.685 4.411 3.398 1.00 0.31 C ATOM 899 O ILE A 60 8.267 4.516 4.541 1.00 0.32 O ATOM 900 CB ILE A 60 11.046 3.935 3.244 1.00 0.35 C ATOM 901 CG1 ILE A 60 12.418 4.525 3.415 1.00 0.43 C ATOM 902 CG2 ILE A 60 11.023 2.985 2.068 1.00 0.38 C ATOM 903 CD1 ILE A 60 13.418 3.492 3.786 1.00 0.49 C ATOM 0 H ILE A 60 10.636 6.077 4.698 1.00 0.38 H new ATOM 0 HA ILE A 60 10.026 5.329 1.959 1.00 0.35 H new ATOM 0 HB ILE A 60 10.804 3.400 4.162 1.00 0.35 H new ATOM 0 HG12 ILE A 60 12.723 5.011 2.488 1.00 0.43 H new ATOM 0 HG13 ILE A 60 12.389 5.296 4.185 1.00 0.43 H new ATOM 0 HG21 ILE A 60 11.759 2.196 2.223 1.00 0.38 H new ATOM 0 HG22 ILE A 60 10.031 2.543 1.977 1.00 0.38 H new ATOM 0 HG23 ILE A 60 11.262 3.530 1.155 1.00 0.38 H new ATOM 0 HD11 ILE A 60 14.397 3.958 3.900 1.00 0.49 H new ATOM 0 HD12 ILE A 60 13.126 3.024 4.726 1.00 0.49 H new ATOM 0 HD13 ILE A 60 13.466 2.734 3.004 1.00 0.49 H new ATOM 915 N LEU A 61 8.028 3.781 2.450 1.00 0.31 N ATOM 916 CA LEU A 61 6.863 2.968 2.743 1.00 0.31 C ATOM 917 C LEU A 61 7.288 1.496 2.674 1.00 0.31 C ATOM 918 O LEU A 61 7.676 1.027 1.606 1.00 0.35 O ATOM 919 CB LEU A 61 5.754 3.268 1.732 1.00 0.37 C ATOM 920 CG LEU A 61 4.343 2.867 2.157 1.00 0.69 C ATOM 921 CD1 LEU A 61 3.842 3.777 3.268 1.00 0.94 C ATOM 922 CD2 LEU A 61 3.398 2.907 0.966 1.00 1.07 C ATOM 0 H LEU A 61 8.281 3.815 1.462 1.00 0.31 H new ATOM 0 HA LEU A 61 6.474 3.191 3.737 1.00 0.31 H new ATOM 0 HB2 LEU A 61 5.760 4.337 1.521 1.00 0.37 H new ATOM 0 HB3 LEU A 61 5.991 2.758 0.798 1.00 0.37 H new ATOM 0 HG LEU A 61 4.374 1.846 2.538 1.00 0.69 H new ATOM 0 HD11 LEU A 61 2.835 3.477 3.558 1.00 0.94 H new ATOM 0 HD12 LEU A 61 4.506 3.700 4.129 1.00 0.94 H new ATOM 0 HD13 LEU A 61 3.825 4.808 2.914 1.00 0.94 H new ATOM 0 HD21 LEU A 61 2.397 2.619 1.286 1.00 1.07 H new ATOM 0 HD22 LEU A 61 3.371 3.917 0.557 1.00 1.07 H new ATOM 0 HD23 LEU A 61 3.748 2.214 0.201 1.00 1.07 H new ATOM 934 N HIS A 62 7.257 0.768 3.789 1.00 0.33 N ATOM 935 CA HIS A 62 7.764 -0.594 3.779 1.00 0.38 C ATOM 936 C HIS A 62 6.659 -1.625 4.031 1.00 0.40 C ATOM 937 O HIS A 62 5.792 -1.446 4.892 1.00 0.38 O ATOM 938 CB HIS A 62 8.886 -0.743 4.815 1.00 0.48 C ATOM 939 CG HIS A 62 9.745 -1.957 4.612 1.00 0.63 C ATOM 940 ND1 HIS A 62 10.429 -2.578 5.634 1.00 1.41 N ATOM 941 CD2 HIS A 62 10.043 -2.652 3.491 1.00 1.33 C ATOM 942 CE1 HIS A 62 11.105 -3.605 5.149 1.00 1.50 C ATOM 943 NE2 HIS A 62 10.888 -3.670 3.850 1.00 1.43 N ATOM 0 H HIS A 62 6.895 1.091 4.686 1.00 0.33 H new ATOM 0 HA HIS A 62 8.162 -0.791 2.784 1.00 0.38 H new ATOM 0 HB2 HIS A 62 9.517 0.145 4.783 1.00 0.48 H new ATOM 0 HB3 HIS A 62 8.444 -0.785 5.811 1.00 0.48 H new ATOM 0 HD2 HIS A 62 9.681 -2.443 2.495 1.00 1.33 H new ATOM 0 HE1 HIS A 62 11.729 -4.277 5.720 1.00 1.50 H new ATOM 0 HE2 HIS A 62 11.284 -4.364 3.216 1.00 1.43 H new ATOM 952 N ALA A 63 6.694 -2.687 3.240 1.00 0.54 N ATOM 953 CA ALA A 63 5.894 -3.877 3.484 1.00 0.58 C ATOM 954 C ALA A 63 6.686 -4.819 4.389 1.00 0.68 C ATOM 955 O ALA A 63 7.898 -4.652 4.528 1.00 0.83 O ATOM 956 CB ALA A 63 5.544 -4.551 2.162 1.00 0.72 C ATOM 0 H ALA A 63 7.281 -2.747 2.408 1.00 0.54 H new ATOM 0 HA ALA A 63 4.959 -3.609 3.977 1.00 0.58 H new ATOM 0 HB1 ALA A 63 4.945 -5.441 2.355 1.00 0.72 H new ATOM 0 HB2 ALA A 63 4.976 -3.859 1.540 1.00 0.72 H new ATOM 0 HB3 ALA A 63 6.460 -4.835 1.645 1.00 0.72 H new ATOM 962 N PRO A 64 6.040 -5.799 5.045 1.00 0.81 N ATOM 963 CA PRO A 64 6.737 -6.713 5.945 1.00 1.14 C ATOM 964 C PRO A 64 7.667 -7.627 5.161 1.00 1.27 C ATOM 965 O PRO A 64 7.466 -7.823 3.962 1.00 1.16 O ATOM 966 CB PRO A 64 5.602 -7.513 6.607 1.00 1.29 C ATOM 967 CG PRO A 64 4.358 -6.758 6.278 1.00 1.16 C ATOM 968 CD PRO A 64 4.623 -6.153 4.936 1.00 0.81 C ATOM 0 HA PRO A 64 7.364 -6.199 6.673 1.00 1.14 H new ATOM 0 HB2 PRO A 64 5.560 -8.532 6.221 1.00 1.29 H new ATOM 0 HB3 PRO A 64 5.747 -7.586 7.685 1.00 1.29 H new ATOM 0 HG2 PRO A 64 3.491 -7.417 6.250 1.00 1.16 H new ATOM 0 HG3 PRO A 64 4.152 -5.991 7.024 1.00 1.16 H new ATOM 0 HD2 PRO A 64 4.438 -6.858 4.125 1.00 0.81 H new ATOM 0 HD3 PRO A 64 3.996 -5.281 4.749 1.00 0.81 H new ATOM 976 N ASP A 65 8.654 -8.193 5.844 1.00 1.69 N ATOM 977 CA ASP A 65 9.740 -8.941 5.197 1.00 2.00 C ATOM 978 C ASP A 65 9.229 -9.935 4.169 1.00 1.88 C ATOM 979 O ASP A 65 9.761 -10.039 3.061 1.00 2.05 O ATOM 980 CB ASP A 65 10.530 -9.709 6.252 1.00 2.48 C ATOM 981 CG ASP A 65 11.435 -8.813 7.071 1.00 2.81 C ATOM 982 OD1 ASP A 65 10.997 -8.342 8.142 1.00 2.88 O ATOM 983 OD2 ASP A 65 12.586 -8.574 6.649 1.00 3.12 O ATOM 0 H ASP A 65 8.730 -8.150 6.860 1.00 1.69 H new ATOM 0 HA ASP A 65 10.368 -8.211 4.685 1.00 2.00 H new ATOM 0 HB2 ASP A 65 9.836 -10.223 6.917 1.00 2.48 H new ATOM 0 HB3 ASP A 65 11.131 -10.476 5.763 1.00 2.48 H new ATOM 988 N ALA A 66 8.190 -10.651 4.540 1.00 1.72 N ATOM 989 CA ALA A 66 7.651 -11.704 3.710 1.00 1.72 C ATOM 990 C ALA A 66 6.195 -11.933 4.053 1.00 1.60 C ATOM 991 O ALA A 66 5.679 -13.039 3.908 1.00 2.08 O ATOM 992 CB ALA A 66 8.445 -12.964 3.959 1.00 2.14 C ATOM 0 H ALA A 66 7.697 -10.520 5.423 1.00 1.72 H new ATOM 0 HA ALA A 66 7.720 -11.424 2.659 1.00 1.72 H new ATOM 0 HB1 ALA A 66 8.051 -13.770 3.340 1.00 2.14 H new ATOM 0 HB2 ALA A 66 9.491 -12.791 3.707 1.00 2.14 H new ATOM 0 HB3 ALA A 66 8.366 -13.242 5.010 1.00 2.14 H new ATOM 998 N GLY A 67 5.544 -10.878 4.525 1.00 1.28 N ATOM 999 CA GLY A 67 4.186 -11.007 5.012 1.00 1.56 C ATOM 1000 C GLY A 67 3.182 -11.314 3.915 1.00 1.12 C ATOM 1001 O GLY A 67 2.995 -12.470 3.532 1.00 1.42 O ATOM 0 H GLY A 67 5.932 -9.936 4.579 1.00 1.28 H new ATOM 0 HA2 GLY A 67 4.149 -11.798 5.761 1.00 1.56 H new ATOM 0 HA3 GLY A 67 3.897 -10.082 5.511 1.00 1.56 H new ATOM 1005 N TRP A 68 2.514 -10.282 3.430 1.00 0.81 N ATOM 1006 CA TRP A 68 1.508 -10.429 2.416 1.00 0.98 C ATOM 1007 C TRP A 68 2.010 -9.897 1.087 1.00 1.13 C ATOM 1008 O TRP A 68 2.456 -10.659 0.234 1.00 1.83 O ATOM 1009 CB TRP A 68 0.258 -9.693 2.869 1.00 1.31 C ATOM 1010 CG TRP A 68 0.505 -8.716 3.983 1.00 1.41 C ATOM 1011 CD1 TRP A 68 0.727 -7.375 3.889 1.00 1.54 C ATOM 1012 CD2 TRP A 68 0.557 -9.033 5.370 1.00 1.97 C ATOM 1013 NE1 TRP A 68 0.907 -6.842 5.142 1.00 1.59 N ATOM 1014 CE2 TRP A 68 0.803 -7.844 6.070 1.00 2.00 C ATOM 1015 CE3 TRP A 68 0.410 -10.218 6.075 1.00 2.82 C ATOM 1016 CZ2 TRP A 68 0.910 -7.810 7.457 1.00 2.75 C ATOM 1017 CZ3 TRP A 68 0.515 -10.192 7.453 1.00 3.69 C ATOM 1018 CH2 TRP A 68 0.759 -8.991 8.132 1.00 3.62 C ATOM 0 H TRP A 68 2.661 -9.320 3.735 1.00 0.81 H new ATOM 0 HA TRP A 68 1.273 -11.484 2.272 1.00 0.98 H new ATOM 0 HB2 TRP A 68 -0.168 -9.161 2.019 1.00 1.31 H new ATOM 0 HB3 TRP A 68 -0.485 -10.422 3.194 1.00 1.31 H new ATOM 0 HD1 TRP A 68 0.757 -6.814 2.966 1.00 1.54 H new ATOM 0 HE1 TRP A 68 1.089 -5.860 5.348 1.00 1.59 H new ATOM 0 HE3 TRP A 68 0.217 -11.145 5.556 1.00 2.82 H new ATOM 0 HZ2 TRP A 68 1.105 -6.886 7.981 1.00 2.75 H new ATOM 0 HZ3 TRP A 68 0.408 -11.109 8.013 1.00 3.69 H new ATOM 0 HH2 TRP A 68 0.829 -8.997 9.210 1.00 3.62 H new ATOM 1029 N GLY A 69 1.932 -8.589 0.916 1.00 0.79 N ATOM 1030 CA GLY A 69 2.561 -7.983 -0.227 1.00 1.13 C ATOM 1031 C GLY A 69 1.784 -6.874 -0.851 1.00 1.01 C ATOM 1032 O GLY A 69 2.118 -5.699 -0.719 1.00 1.78 O ATOM 0 H GLY A 69 1.449 -7.945 1.542 1.00 0.79 H new ATOM 0 HA2 GLY A 69 3.537 -7.601 0.072 1.00 1.13 H new ATOM 0 HA3 GLY A 69 2.737 -8.753 -0.978 1.00 1.13 H new ATOM 1036 N ASN A 70 0.707 -7.256 -1.482 1.00 0.53 N ATOM 1037 CA ASN A 70 0.176 -6.480 -2.582 1.00 0.40 C ATOM 1038 C ASN A 70 -1.316 -6.444 -2.500 1.00 0.60 C ATOM 1039 O ASN A 70 -2.039 -6.449 -3.495 1.00 1.48 O ATOM 1040 CB ASN A 70 0.657 -7.057 -3.907 1.00 0.55 C ATOM 1041 CG ASN A 70 -0.084 -8.295 -4.367 1.00 0.70 C ATOM 1042 OD1 ASN A 70 -0.453 -9.155 -3.566 1.00 1.24 O ATOM 1043 ND2 ASN A 70 -0.337 -8.379 -5.663 1.00 0.75 N ATOM 0 H ASN A 70 0.177 -8.098 -1.258 1.00 0.53 H new ATOM 0 HA ASN A 70 0.539 -5.454 -2.519 1.00 0.40 H new ATOM 0 HB2 ASN A 70 0.566 -6.290 -4.676 1.00 0.55 H new ATOM 0 HB3 ASN A 70 1.717 -7.297 -3.820 1.00 0.55 H new ATOM 0 HD21 ASN A 70 -0.855 -9.177 -6.031 1.00 0.75 H new ATOM 0 HD22 ASN A 70 -0.014 -7.646 -6.294 1.00 0.75 H new ATOM 1050 N LEU A 71 -1.740 -6.442 -1.269 1.00 0.45 N ATOM 1051 CA LEU A 71 -3.102 -6.187 -0.886 1.00 0.40 C ATOM 1052 C LEU A 71 -3.580 -4.968 -1.570 1.00 0.36 C ATOM 1053 O LEU A 71 -2.789 -4.139 -2.023 1.00 0.43 O ATOM 1054 CB LEU A 71 -3.192 -5.928 0.616 1.00 0.39 C ATOM 1055 CG LEU A 71 -2.180 -6.689 1.485 1.00 0.50 C ATOM 1056 CD1 LEU A 71 -2.048 -8.137 1.052 1.00 0.90 C ATOM 1057 CD2 LEU A 71 -0.840 -5.971 1.476 1.00 0.84 C ATOM 0 H LEU A 71 -1.126 -6.624 -0.475 1.00 0.45 H new ATOM 0 HA LEU A 71 -3.702 -7.056 -1.156 1.00 0.40 H new ATOM 0 HB2 LEU A 71 -3.062 -4.860 0.790 1.00 0.39 H new ATOM 0 HB3 LEU A 71 -4.197 -6.186 0.951 1.00 0.39 H new ATOM 0 HG LEU A 71 -2.550 -6.705 2.510 1.00 0.50 H new ATOM 0 HD11 LEU A 71 -1.323 -8.643 1.690 1.00 0.90 H new ATOM 0 HD12 LEU A 71 -3.015 -8.632 1.138 1.00 0.90 H new ATOM 0 HD13 LEU A 71 -1.710 -8.178 0.016 1.00 0.90 H new ATOM 0 HD21 LEU A 71 -0.130 -6.519 2.095 1.00 0.84 H new ATOM 0 HD22 LEU A 71 -0.464 -5.916 0.454 1.00 0.84 H new ATOM 0 HD23 LEU A 71 -0.965 -4.963 1.872 1.00 0.84 H new ATOM 1069 N VAL A 72 -4.867 -4.846 -1.596 1.00 0.36 N ATOM 1070 CA VAL A 72 -5.473 -3.705 -2.200 1.00 0.38 C ATOM 1071 C VAL A 72 -5.540 -2.628 -1.153 1.00 0.31 C ATOM 1072 O VAL A 72 -6.321 -2.699 -0.202 1.00 0.31 O ATOM 1073 CB VAL A 72 -6.844 -4.066 -2.732 1.00 0.49 C ATOM 1074 CG1 VAL A 72 -7.534 -4.908 -1.688 1.00 0.73 C ATOM 1075 CG2 VAL A 72 -7.625 -2.819 -3.079 1.00 0.82 C ATOM 0 H VAL A 72 -5.521 -5.524 -1.205 1.00 0.36 H new ATOM 0 HA VAL A 72 -4.892 -3.348 -3.051 1.00 0.38 H new ATOM 0 HB VAL A 72 -6.766 -4.639 -3.656 1.00 0.49 H new ATOM 0 HG11 VAL A 72 -8.527 -5.185 -2.042 1.00 0.73 H new ATOM 0 HG12 VAL A 72 -6.950 -5.810 -1.503 1.00 0.73 H new ATOM 0 HG13 VAL A 72 -7.625 -4.339 -0.763 1.00 0.73 H new ATOM 0 HG21 VAL A 72 -8.607 -3.099 -3.460 1.00 0.82 H new ATOM 0 HG22 VAL A 72 -7.743 -2.204 -2.187 1.00 0.82 H new ATOM 0 HG23 VAL A 72 -7.088 -2.254 -3.841 1.00 0.82 H new ATOM 1085 N TYR A 73 -4.692 -1.650 -1.297 1.00 0.29 N ATOM 1086 CA TYR A 73 -4.576 -0.648 -0.287 1.00 0.26 C ATOM 1087 C TYR A 73 -5.699 0.336 -0.368 1.00 0.27 C ATOM 1088 O TYR A 73 -6.224 0.620 -1.432 1.00 0.30 O ATOM 1089 CB TYR A 73 -3.268 0.107 -0.424 1.00 0.28 C ATOM 1090 CG TYR A 73 -2.034 -0.749 -0.360 1.00 0.28 C ATOM 1091 CD1 TYR A 73 -0.926 -0.417 -1.111 1.00 0.33 C ATOM 1092 CD2 TYR A 73 -1.967 -1.871 0.448 1.00 0.27 C ATOM 1093 CE1 TYR A 73 0.222 -1.170 -1.056 1.00 0.36 C ATOM 1094 CE2 TYR A 73 -0.819 -2.640 0.506 1.00 0.32 C ATOM 1095 CZ TYR A 73 0.275 -2.282 -0.247 1.00 0.36 C ATOM 1096 OH TYR A 73 1.429 -3.030 -0.186 1.00 0.42 O ATOM 0 H TYR A 73 -4.076 -1.529 -2.101 1.00 0.29 H new ATOM 0 HA TYR A 73 -4.610 -1.160 0.675 1.00 0.26 H new ATOM 0 HB2 TYR A 73 -3.272 0.643 -1.373 1.00 0.28 H new ATOM 0 HB3 TYR A 73 -3.214 0.857 0.365 1.00 0.28 H new ATOM 0 HD1 TYR A 73 -0.961 0.450 -1.754 1.00 0.33 H new ATOM 0 HD2 TYR A 73 -2.824 -2.150 1.042 1.00 0.27 H new ATOM 0 HE1 TYR A 73 1.081 -0.890 -1.647 1.00 0.36 H new ATOM 0 HE2 TYR A 73 -0.782 -3.515 1.138 1.00 0.32 H new ATOM 0 HH TYR A 73 1.241 -3.946 -0.478 1.00 0.42 H new ATOM 1106 N VAL A 74 -6.090 0.786 0.791 1.00 0.26 N ATOM 1107 CA VAL A 74 -6.991 1.888 0.935 1.00 0.26 C ATOM 1108 C VAL A 74 -6.160 3.152 1.183 1.00 0.33 C ATOM 1109 O VAL A 74 -5.080 3.075 1.767 1.00 0.34 O ATOM 1110 CB VAL A 74 -7.942 1.583 2.096 1.00 0.23 C ATOM 1111 CG1 VAL A 74 -8.511 2.851 2.707 1.00 0.30 C ATOM 1112 CG2 VAL A 74 -9.058 0.671 1.632 1.00 0.26 C ATOM 0 H VAL A 74 -5.783 0.387 1.678 1.00 0.26 H new ATOM 0 HA VAL A 74 -7.593 2.046 0.040 1.00 0.26 H new ATOM 0 HB VAL A 74 -7.367 1.077 2.872 1.00 0.23 H new ATOM 0 HG11 VAL A 74 -9.181 2.591 3.527 1.00 0.30 H new ATOM 0 HG12 VAL A 74 -7.697 3.470 3.085 1.00 0.30 H new ATOM 0 HG13 VAL A 74 -9.064 3.404 1.948 1.00 0.30 H new ATOM 0 HG21 VAL A 74 -9.727 0.462 2.466 1.00 0.26 H new ATOM 0 HG22 VAL A 74 -9.616 1.157 0.832 1.00 0.26 H new ATOM 0 HG23 VAL A 74 -8.635 -0.263 1.263 1.00 0.26 H new ATOM 1122 N VAL A 75 -6.653 4.308 0.774 1.00 0.44 N ATOM 1123 CA VAL A 75 -5.802 5.487 0.681 1.00 0.59 C ATOM 1124 C VAL A 75 -6.111 6.507 1.770 1.00 0.59 C ATOM 1125 O VAL A 75 -7.225 7.024 1.873 1.00 0.80 O ATOM 1126 CB VAL A 75 -5.857 6.129 -0.728 1.00 0.95 C ATOM 1127 CG1 VAL A 75 -5.434 7.569 -0.675 1.00 1.84 C ATOM 1128 CG2 VAL A 75 -4.961 5.357 -1.680 1.00 1.70 C ATOM 0 H VAL A 75 -7.625 4.458 0.504 1.00 0.44 H new ATOM 0 HA VAL A 75 -4.780 5.146 0.844 1.00 0.59 H new ATOM 0 HB VAL A 75 -6.885 6.088 -1.088 1.00 0.95 H new ATOM 0 HG11 VAL A 75 -5.480 7.999 -1.676 1.00 1.84 H new ATOM 0 HG12 VAL A 75 -6.101 8.120 -0.012 1.00 1.84 H new ATOM 0 HG13 VAL A 75 -4.413 7.635 -0.299 1.00 1.84 H new ATOM 0 HG21 VAL A 75 -5.003 5.812 -2.669 1.00 1.70 H new ATOM 0 HG22 VAL A 75 -3.935 5.380 -1.313 1.00 1.70 H new ATOM 0 HG23 VAL A 75 -5.301 4.323 -1.742 1.00 1.70 H new ATOM 1138 N ASN A 76 -5.104 6.755 2.600 1.00 0.48 N ATOM 1139 CA ASN A 76 -5.235 7.631 3.755 1.00 0.54 C ATOM 1140 C ASN A 76 -4.136 8.700 3.749 1.00 0.48 C ATOM 1141 O ASN A 76 -2.973 8.382 3.578 1.00 0.45 O ATOM 1142 CB ASN A 76 -5.113 6.752 5.000 1.00 0.67 C ATOM 1143 CG ASN A 76 -5.535 7.413 6.290 1.00 0.97 C ATOM 1144 OD1 ASN A 76 -6.300 8.375 6.303 1.00 1.88 O ATOM 1145 ND2 ASN A 76 -5.065 6.854 7.396 1.00 1.31 N ATOM 0 H ASN A 76 -4.173 6.353 2.489 1.00 0.48 H new ATOM 0 HA ASN A 76 -6.194 8.149 3.737 1.00 0.54 H new ATOM 0 HB2 ASN A 76 -5.716 5.856 4.854 1.00 0.67 H new ATOM 0 HB3 ASN A 76 -4.077 6.427 5.097 1.00 0.67 H new ATOM 0 HD21 ASN A 76 -5.336 7.221 8.308 1.00 1.31 H new ATOM 0 HD22 ASN A 76 -4.432 6.057 7.335 1.00 1.31 H new ATOM 1152 N TYR A 77 -4.499 9.957 3.916 1.00 0.55 N ATOM 1153 CA TYR A 77 -3.519 11.017 4.133 1.00 0.56 C ATOM 1154 C TYR A 77 -4.144 12.189 4.878 1.00 0.68 C ATOM 1155 O TYR A 77 -3.884 13.349 4.496 1.00 1.36 O ATOM 1156 CB TYR A 77 -2.908 11.510 2.832 1.00 0.55 C ATOM 1157 CG TYR A 77 -3.850 11.557 1.653 1.00 0.58 C ATOM 1158 CD1 TYR A 77 -3.937 10.482 0.789 1.00 0.52 C ATOM 1159 CD2 TYR A 77 -4.653 12.665 1.410 1.00 0.70 C ATOM 1160 CE1 TYR A 77 -4.794 10.504 -0.295 1.00 0.58 C ATOM 1161 CE2 TYR A 77 -5.513 12.697 0.330 1.00 0.76 C ATOM 1162 CZ TYR A 77 -5.580 11.614 -0.520 1.00 0.70 C ATOM 1163 OH TYR A 77 -6.433 11.647 -1.600 1.00 0.79 O ATOM 1164 OXT TYR A 77 -4.917 11.941 5.825 1.00 1.18 O ATOM 0 H TYR A 77 -5.468 10.275 3.906 1.00 0.55 H new ATOM 0 HA TYR A 77 -2.722 10.585 4.738 1.00 0.56 H new ATOM 0 HB2 TYR A 77 -2.506 12.510 2.995 1.00 0.55 H new ATOM 0 HB3 TYR A 77 -2.066 10.866 2.578 1.00 0.55 H new ATOM 0 HD1 TYR A 77 -3.325 9.610 0.964 1.00 0.52 H new ATOM 0 HD2 TYR A 77 -4.604 13.514 2.076 1.00 0.70 H new ATOM 0 HE1 TYR A 77 -4.848 9.656 -0.962 1.00 0.58 H new ATOM 0 HE2 TYR A 77 -6.130 13.566 0.152 1.00 0.76 H new ATOM 0 HH TYR A 77 -6.667 10.732 -1.860 1.00 0.79 H new TER 1174 TYR A 77