USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 305 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 21 SER OG : rot -150:sc= 0.17 USER MOD Set 1.2: A 44 CYS SG : rot 140:sc= -0.245 USER MOD Single : A 1 GLY N :NH3+ -104:sc= 0.0585 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= -0.149 USER MOD Single : A 20 SER OG : rot 70:sc= -0.119 USER MOD Single : A 23 SER OG : rot 121:sc= 0.0277 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 CYS SG : rot 180:sc= 0.101 USER MOD Single : A 30 MET CE :methyl 146:sc= -0.419 (180deg=-1.6!) USER MOD Single : A 32 CYS SG : rot 180:sc= -1.56 USER MOD Single : A 34 SER OG : rot -75:sc= 0.269 USER MOD Single : A 35 CYS SG : rot -42:sc= 0.8 USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 41 SER OG : rot -142:sc= 1.49 USER MOD Single : A 47 CYS SG : rot 119:sc= 0.00336 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.576 28.768 8.279 1.00 0.00 N ATOM 2 CA GLY A 1 -10.309 29.232 7.744 1.00 0.00 C ATOM 3 C GLY A 1 -10.104 28.821 6.300 1.00 0.00 C ATOM 4 O GLY A 1 -10.757 27.899 5.811 1.00 0.00 O ATOM 0 H1 GLY A 1 -12.245 29.563 8.327 1.00 0.00 H new ATOM 0 H2 GLY A 1 -11.963 28.027 7.661 1.00 0.00 H new ATOM 0 H3 GLY A 1 -11.429 28.381 9.233 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.262 30.318 7.819 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.495 28.835 8.351 1.00 0.00 H new ATOM 8 N SER A 2 -9.195 29.508 5.614 1.00 0.00 N ATOM 9 CA SER A 2 -8.910 29.213 4.215 1.00 0.00 C ATOM 10 C SER A 2 -7.860 28.112 4.095 1.00 0.00 C ATOM 11 O SER A 2 -6.874 28.097 4.831 1.00 0.00 O ATOM 12 CB SER A 2 -8.428 30.473 3.494 1.00 0.00 C ATOM 13 OG SER A 2 -8.074 30.189 2.152 1.00 0.00 O ATOM 0 H SER A 2 -8.644 30.272 6.005 1.00 0.00 H new ATOM 0 HA SER A 2 -9.831 28.865 3.748 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.212 31.230 3.514 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.569 30.890 4.019 1.00 0.00 H new ATOM 0 HG SER A 2 -7.771 31.011 1.713 1.00 0.00 H new ATOM 19 N SER A 3 -8.081 27.191 3.162 1.00 0.00 N ATOM 20 CA SER A 3 -7.157 26.084 2.947 1.00 0.00 C ATOM 21 C SER A 3 -6.975 25.810 1.458 1.00 0.00 C ATOM 22 O SER A 3 -7.885 26.028 0.659 1.00 0.00 O ATOM 23 CB SER A 3 -7.666 24.824 3.651 1.00 0.00 C ATOM 24 OG SER A 3 -7.358 24.852 5.034 1.00 0.00 O ATOM 0 H SER A 3 -8.892 27.190 2.543 1.00 0.00 H new ATOM 0 HA SER A 3 -6.191 26.362 3.368 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.744 24.740 3.517 1.00 0.00 H new ATOM 0 HB3 SER A 3 -7.218 23.942 3.193 1.00 0.00 H new ATOM 0 HG SER A 3 -7.695 24.037 5.461 1.00 0.00 H new ATOM 30 N GLY A 4 -5.790 25.330 1.091 1.00 0.00 N ATOM 31 CA GLY A 4 -5.508 25.034 -0.301 1.00 0.00 C ATOM 32 C GLY A 4 -5.480 23.544 -0.583 1.00 0.00 C ATOM 33 O GLY A 4 -5.312 22.736 0.330 1.00 0.00 O ATOM 0 H GLY A 4 -5.021 25.141 1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.263 25.506 -0.930 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -4.548 25.471 -0.575 1.00 0.00 H new ATOM 37 N SER A 5 -5.647 23.180 -1.851 1.00 0.00 N ATOM 38 CA SER A 5 -5.646 21.778 -2.250 1.00 0.00 C ATOM 39 C SER A 5 -5.012 21.605 -3.626 1.00 0.00 C ATOM 40 O SER A 5 -5.221 22.420 -4.525 1.00 0.00 O ATOM 41 CB SER A 5 -7.074 21.228 -2.260 1.00 0.00 C ATOM 42 OG SER A 5 -7.106 19.903 -2.762 1.00 0.00 O ATOM 0 H SER A 5 -5.785 23.837 -2.619 1.00 0.00 H new ATOM 0 HA SER A 5 -5.054 21.220 -1.525 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.482 21.247 -1.249 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.709 21.868 -2.872 1.00 0.00 H new ATOM 0 HG SER A 5 -8.029 19.573 -2.757 1.00 0.00 H new ATOM 48 N SER A 6 -4.236 20.538 -3.784 1.00 0.00 N ATOM 49 CA SER A 6 -3.567 20.259 -5.049 1.00 0.00 C ATOM 50 C SER A 6 -4.566 19.775 -6.096 1.00 0.00 C ATOM 51 O SER A 6 -4.453 20.103 -7.276 1.00 0.00 O ATOM 52 CB SER A 6 -2.471 19.210 -4.851 1.00 0.00 C ATOM 53 OG SER A 6 -3.012 17.990 -4.375 1.00 0.00 O ATOM 0 H SER A 6 -4.055 19.852 -3.051 1.00 0.00 H new ATOM 0 HA SER A 6 -3.114 21.185 -5.404 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.953 19.038 -5.795 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.730 19.583 -4.144 1.00 0.00 H new ATOM 0 HG SER A 6 -2.291 17.336 -4.258 1.00 0.00 H new ATOM 59 N GLY A 7 -5.544 18.991 -5.654 1.00 0.00 N ATOM 60 CA GLY A 7 -6.549 18.474 -6.564 1.00 0.00 C ATOM 61 C GLY A 7 -6.895 17.025 -6.284 1.00 0.00 C ATOM 62 O GLY A 7 -7.116 16.645 -5.135 1.00 0.00 O ATOM 0 H GLY A 7 -5.658 18.705 -4.682 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.451 19.081 -6.487 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.189 18.567 -7.589 1.00 0.00 H new ATOM 66 N GLU A 8 -6.943 16.215 -7.337 1.00 0.00 N ATOM 67 CA GLU A 8 -7.267 14.800 -7.197 1.00 0.00 C ATOM 68 C GLU A 8 -6.281 13.936 -7.979 1.00 0.00 C ATOM 69 O GLU A 8 -6.681 13.074 -8.761 1.00 0.00 O ATOM 70 CB GLU A 8 -8.693 14.530 -7.681 1.00 0.00 C ATOM 71 CG GLU A 8 -9.764 15.091 -6.761 1.00 0.00 C ATOM 72 CD GLU A 8 -11.158 14.972 -7.348 1.00 0.00 C ATOM 73 OE1 GLU A 8 -11.363 15.438 -8.488 1.00 0.00 O ATOM 74 OE2 GLU A 8 -12.043 14.414 -6.667 1.00 0.00 O ATOM 0 H GLU A 8 -6.762 16.514 -8.295 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.194 14.540 -6.141 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.818 14.960 -8.675 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.837 13.454 -7.779 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -9.730 14.566 -5.807 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.549 16.140 -6.556 1.00 0.00 H new ATOM 81 N GLN A 9 -4.992 14.176 -7.761 1.00 0.00 N ATOM 82 CA GLN A 9 -3.949 13.421 -8.445 1.00 0.00 C ATOM 83 C GLN A 9 -2.917 12.895 -7.453 1.00 0.00 C ATOM 84 O GLN A 9 -1.714 12.957 -7.703 1.00 0.00 O ATOM 85 CB GLN A 9 -3.263 14.296 -9.497 1.00 0.00 C ATOM 86 CG GLN A 9 -3.986 14.318 -10.834 1.00 0.00 C ATOM 87 CD GLN A 9 -3.379 15.308 -11.808 1.00 0.00 C ATOM 88 OE1 GLN A 9 -2.342 15.912 -11.532 1.00 0.00 O ATOM 89 NE2 GLN A 9 -4.023 15.480 -12.957 1.00 0.00 N ATOM 0 H GLN A 9 -4.645 14.887 -7.117 1.00 0.00 H new ATOM 0 HA GLN A 9 -4.417 12.570 -8.939 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -3.188 15.315 -9.117 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -2.245 13.936 -9.649 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -3.961 13.321 -11.273 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.034 14.569 -10.672 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.879 14.959 -13.145 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.661 16.133 -13.652 1.00 0.00 H new ATOM 98 N ALA A 10 -3.397 12.377 -6.327 1.00 0.00 N ATOM 99 CA ALA A 10 -2.516 11.839 -5.298 1.00 0.00 C ATOM 100 C ALA A 10 -3.259 10.858 -4.397 1.00 0.00 C ATOM 101 O ALA A 10 -4.469 10.961 -4.192 1.00 0.00 O ATOM 102 CB ALA A 10 -1.917 12.968 -4.472 1.00 0.00 C ATOM 0 H ALA A 10 -4.391 12.319 -6.104 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.709 11.298 -5.792 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -1.261 12.551 -3.708 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.343 13.629 -5.121 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.717 13.534 -3.995 1.00 0.00 H new ATOM 108 N PRO A 11 -2.521 9.884 -3.845 1.00 0.00 N ATOM 109 CA PRO A 11 -3.090 8.866 -2.957 1.00 0.00 C ATOM 110 C PRO A 11 -3.513 9.442 -1.610 1.00 0.00 C ATOM 111 O PRO A 11 -2.880 10.361 -1.092 1.00 0.00 O ATOM 112 CB PRO A 11 -1.941 7.871 -2.776 1.00 0.00 C ATOM 113 CG PRO A 11 -0.707 8.670 -3.015 1.00 0.00 C ATOM 114 CD PRO A 11 -1.074 9.701 -4.046 1.00 0.00 C ATOM 0 HA PRO A 11 -3.995 8.423 -3.373 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -1.945 7.439 -1.775 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -2.019 7.043 -3.481 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -0.364 9.143 -2.095 1.00 0.00 H new ATOM 0 HG3 PRO A 11 0.106 8.036 -3.369 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -0.527 10.632 -3.896 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -0.849 9.358 -5.056 1.00 0.00 H new ATOM 122 N GLY A 12 -4.586 8.895 -1.048 1.00 0.00 N ATOM 123 CA GLY A 12 -5.074 9.368 0.234 1.00 0.00 C ATOM 124 C GLY A 12 -6.588 9.357 0.318 1.00 0.00 C ATOM 125 O GLY A 12 -7.158 8.963 1.336 1.00 0.00 O ATOM 0 H GLY A 12 -5.126 8.133 -1.457 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.665 8.743 1.028 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.711 10.381 0.406 1.00 0.00 H new ATOM 129 N THR A 13 -7.242 9.794 -0.754 1.00 0.00 N ATOM 130 CA THR A 13 -8.698 9.836 -0.796 1.00 0.00 C ATOM 131 C THR A 13 -9.304 8.667 -0.027 1.00 0.00 C ATOM 132 O THR A 13 -10.027 8.862 0.949 1.00 0.00 O ATOM 133 CB THR A 13 -9.219 9.807 -2.245 1.00 0.00 C ATOM 134 OG1 THR A 13 -8.833 11.005 -2.928 1.00 0.00 O ATOM 135 CG2 THR A 13 -10.734 9.667 -2.273 1.00 0.00 C ATOM 0 H THR A 13 -6.786 10.124 -1.605 1.00 0.00 H new ATOM 0 HA THR A 13 -9.001 10.772 -0.327 1.00 0.00 H new ATOM 0 HB THR A 13 -8.781 8.945 -2.748 1.00 0.00 H new ATOM 0 HG1 THR A 13 -9.166 10.978 -3.849 1.00 0.00 H new ATOM 0 HG21 THR A 13 -11.079 9.649 -3.307 1.00 0.00 H new ATOM 0 HG22 THR A 13 -11.023 8.740 -1.778 1.00 0.00 H new ATOM 0 HG23 THR A 13 -11.187 10.512 -1.754 1.00 0.00 H new ATOM 143 N ALA A 14 -9.004 7.452 -0.474 1.00 0.00 N ATOM 144 CA ALA A 14 -9.517 6.251 0.175 1.00 0.00 C ATOM 145 C ALA A 14 -8.380 5.340 0.622 1.00 0.00 C ATOM 146 O ALA A 14 -7.309 5.300 0.016 1.00 0.00 O ATOM 147 CB ALA A 14 -10.456 5.506 -0.762 1.00 0.00 C ATOM 0 H ALA A 14 -8.409 7.273 -1.283 1.00 0.00 H new ATOM 0 HA ALA A 14 -10.072 6.556 1.062 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -10.832 4.612 -0.265 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -11.293 6.152 -1.028 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.917 5.220 -1.665 1.00 0.00 H new ATOM 153 N PRO A 15 -8.614 4.590 1.709 1.00 0.00 N ATOM 154 CA PRO A 15 -7.620 3.665 2.262 1.00 0.00 C ATOM 155 C PRO A 15 -7.386 2.458 1.360 1.00 0.00 C ATOM 156 O PRO A 15 -7.838 2.431 0.215 1.00 0.00 O ATOM 157 CB PRO A 15 -8.243 3.228 3.590 1.00 0.00 C ATOM 158 CG PRO A 15 -9.709 3.404 3.397 1.00 0.00 C ATOM 159 CD PRO A 15 -9.867 4.587 2.483 1.00 0.00 C ATOM 0 HA PRO A 15 -6.642 4.134 2.368 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -7.996 2.192 3.821 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.877 3.835 4.418 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.155 2.511 2.960 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -10.210 3.577 4.349 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -10.738 4.482 1.837 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -9.996 5.513 3.043 1.00 0.00 H new ATOM 167 N CYS A 16 -6.679 1.463 1.883 1.00 0.00 N ATOM 168 CA CYS A 16 -6.385 0.253 1.124 1.00 0.00 C ATOM 169 C CYS A 16 -7.662 -0.354 0.553 1.00 0.00 C ATOM 170 O CYS A 16 -8.738 -0.225 1.137 1.00 0.00 O ATOM 171 CB CYS A 16 -5.672 -0.770 2.010 1.00 0.00 C ATOM 172 SG CYS A 16 -6.589 -1.219 3.503 1.00 0.00 S ATOM 0 H CYS A 16 -6.299 1.470 2.829 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.730 0.524 0.296 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.484 -1.672 1.427 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.701 -0.370 2.300 1.00 0.00 H new ATOM 0 HG CYS A 16 -5.907 -2.090 4.186 1.00 0.00 H new ATOM 178 N SER A 17 -7.536 -1.015 -0.594 1.00 0.00 N ATOM 179 CA SER A 17 -8.681 -1.638 -1.247 1.00 0.00 C ATOM 180 C SER A 17 -8.569 -3.159 -1.208 1.00 0.00 C ATOM 181 O SER A 17 -9.400 -3.838 -0.607 1.00 0.00 O ATOM 182 CB SER A 17 -8.789 -1.160 -2.697 1.00 0.00 C ATOM 183 OG SER A 17 -7.616 -1.475 -3.427 1.00 0.00 O ATOM 0 H SER A 17 -6.652 -1.133 -1.090 1.00 0.00 H new ATOM 0 HA SER A 17 -9.581 -1.344 -0.706 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.653 -1.624 -3.173 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.955 -0.083 -2.717 1.00 0.00 H new ATOM 0 HG SER A 17 -7.711 -1.161 -4.350 1.00 0.00 H new ATOM 189 N ARG A 18 -7.533 -3.686 -1.854 1.00 0.00 N ATOM 190 CA ARG A 18 -7.312 -5.126 -1.895 1.00 0.00 C ATOM 191 C ARG A 18 -5.820 -5.447 -1.886 1.00 0.00 C ATOM 192 O ARG A 18 -5.027 -4.782 -2.551 1.00 0.00 O ATOM 193 CB ARG A 18 -7.966 -5.730 -3.139 1.00 0.00 C ATOM 194 CG ARG A 18 -9.460 -5.965 -2.987 1.00 0.00 C ATOM 195 CD ARG A 18 -10.172 -5.907 -4.330 1.00 0.00 C ATOM 196 NE ARG A 18 -11.596 -5.617 -4.182 1.00 0.00 N ATOM 197 CZ ARG A 18 -12.394 -5.318 -5.201 1.00 0.00 C ATOM 198 NH1 ARG A 18 -11.911 -5.271 -6.435 1.00 0.00 N ATOM 199 NH2 ARG A 18 -13.680 -5.066 -4.986 1.00 0.00 N ATOM 0 H ARG A 18 -6.835 -3.137 -2.355 1.00 0.00 H new ATOM 0 HA ARG A 18 -7.767 -5.563 -1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -7.795 -5.067 -3.987 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -7.479 -6.677 -3.372 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -9.631 -6.937 -2.525 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -9.881 -5.215 -2.318 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -9.709 -5.142 -4.953 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -10.048 -6.858 -4.848 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.999 -5.646 -3.246 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.924 -5.465 -6.604 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -12.527 -5.041 -7.215 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -14.055 -5.102 -4.038 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -14.292 -4.836 -5.769 1.00 0.00 H new ATOM 213 N GLY A 19 -5.444 -6.472 -1.126 1.00 0.00 N ATOM 214 CA GLY A 19 -4.049 -6.862 -1.044 1.00 0.00 C ATOM 215 C GLY A 19 -3.119 -5.670 -0.930 1.00 0.00 C ATOM 216 O GLY A 19 -2.167 -5.541 -1.700 1.00 0.00 O ATOM 0 H GLY A 19 -6.081 -7.039 -0.566 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.907 -7.513 -0.182 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.785 -7.442 -1.928 1.00 0.00 H new ATOM 220 N SER A 20 -3.395 -4.796 0.032 1.00 0.00 N ATOM 221 CA SER A 20 -2.579 -3.606 0.241 1.00 0.00 C ATOM 222 C SER A 20 -2.490 -3.261 1.724 1.00 0.00 C ATOM 223 O SER A 20 -3.230 -3.805 2.545 1.00 0.00 O ATOM 224 CB SER A 20 -3.159 -2.422 -0.535 1.00 0.00 C ATOM 225 OG SER A 20 -3.156 -2.675 -1.930 1.00 0.00 O ATOM 0 H SER A 20 -4.178 -4.890 0.679 1.00 0.00 H new ATOM 0 HA SER A 20 -1.574 -3.816 -0.126 1.00 0.00 H new ATOM 0 HB2 SER A 20 -4.178 -2.228 -0.200 1.00 0.00 H new ATOM 0 HB3 SER A 20 -2.577 -1.525 -0.324 1.00 0.00 H new ATOM 0 HG SER A 20 -3.815 -3.370 -2.138 1.00 0.00 H new ATOM 231 N SER A 21 -1.579 -2.354 2.061 1.00 0.00 N ATOM 232 CA SER A 21 -1.389 -1.938 3.446 1.00 0.00 C ATOM 233 C SER A 21 -1.145 -0.435 3.533 1.00 0.00 C ATOM 234 O SER A 21 -0.350 0.121 2.776 1.00 0.00 O ATOM 235 CB SER A 21 -0.215 -2.694 4.071 1.00 0.00 C ATOM 236 OG SER A 21 0.987 -2.444 3.364 1.00 0.00 O ATOM 0 H SER A 21 -0.961 -1.893 1.394 1.00 0.00 H new ATOM 0 HA SER A 21 -2.299 -2.173 3.998 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.098 -2.393 5.112 1.00 0.00 H new ATOM 0 HB3 SER A 21 -0.425 -3.764 4.070 1.00 0.00 H new ATOM 0 HG SER A 21 1.573 -3.227 3.427 1.00 0.00 H new ATOM 242 N TRP A 22 -1.835 0.217 4.462 1.00 0.00 N ATOM 243 CA TRP A 22 -1.694 1.656 4.650 1.00 0.00 C ATOM 244 C TRP A 22 -0.331 1.997 5.242 1.00 0.00 C ATOM 245 O TRP A 22 0.122 1.356 6.190 1.00 0.00 O ATOM 246 CB TRP A 22 -2.805 2.185 5.558 1.00 0.00 C ATOM 247 CG TRP A 22 -2.726 3.662 5.797 1.00 0.00 C ATOM 248 CD1 TRP A 22 -2.545 4.291 6.996 1.00 0.00 C ATOM 249 CD2 TRP A 22 -2.827 4.696 4.811 1.00 0.00 C ATOM 250 NE1 TRP A 22 -2.527 5.652 6.815 1.00 0.00 N ATOM 251 CE2 TRP A 22 -2.697 5.927 5.483 1.00 0.00 C ATOM 252 CE3 TRP A 22 -3.012 4.701 3.426 1.00 0.00 C ATOM 253 CZ2 TRP A 22 -2.749 7.148 4.817 1.00 0.00 C ATOM 254 CZ3 TRP A 22 -3.064 5.914 2.766 1.00 0.00 C ATOM 255 CH2 TRP A 22 -2.932 7.124 3.461 1.00 0.00 C ATOM 0 H TRP A 22 -2.498 -0.228 5.097 1.00 0.00 H new ATOM 0 HA TRP A 22 -1.775 2.134 3.674 1.00 0.00 H new ATOM 0 HB2 TRP A 22 -3.771 1.948 5.113 1.00 0.00 H new ATOM 0 HB3 TRP A 22 -2.759 1.667 6.516 1.00 0.00 H new ATOM 0 HD1 TRP A 22 -2.433 3.791 7.947 1.00 0.00 H new ATOM 0 HE1 TRP A 22 -2.407 6.346 7.553 1.00 0.00 H new ATOM 0 HE3 TRP A 22 -3.113 3.774 2.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 -2.649 8.081 5.351 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 -3.209 5.930 1.696 1.00 0.00 H new ATOM 0 HH2 TRP A 22 -2.976 8.055 2.916 1.00 0.00 H new ATOM 266 N SER A 23 0.318 3.011 4.678 1.00 0.00 N ATOM 267 CA SER A 23 1.632 3.434 5.149 1.00 0.00 C ATOM 268 C SER A 23 1.596 4.882 5.629 1.00 0.00 C ATOM 269 O SER A 23 1.615 5.814 4.826 1.00 0.00 O ATOM 270 CB SER A 23 2.670 3.279 4.036 1.00 0.00 C ATOM 271 OG SER A 23 3.985 3.442 4.539 1.00 0.00 O ATOM 0 H SER A 23 -0.044 3.555 3.895 1.00 0.00 H new ATOM 0 HA SER A 23 1.913 2.798 5.988 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.572 2.295 3.577 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.482 4.015 3.254 1.00 0.00 H new ATOM 0 HG SER A 23 4.505 2.629 4.366 1.00 0.00 H new ATOM 277 N ALA A 24 1.545 5.062 6.945 1.00 0.00 N ATOM 278 CA ALA A 24 1.508 6.395 7.533 1.00 0.00 C ATOM 279 C ALA A 24 2.726 7.212 7.115 1.00 0.00 C ATOM 280 O ALA A 24 2.608 8.390 6.775 1.00 0.00 O ATOM 281 CB ALA A 24 1.429 6.300 9.049 1.00 0.00 C ATOM 0 H ALA A 24 1.528 4.301 7.624 1.00 0.00 H new ATOM 0 HA ALA A 24 0.617 6.904 7.165 1.00 0.00 H new ATOM 0 HB1 ALA A 24 1.402 7.303 9.475 1.00 0.00 H new ATOM 0 HB2 ALA A 24 0.526 5.760 9.333 1.00 0.00 H new ATOM 0 HB3 ALA A 24 2.303 5.769 9.426 1.00 0.00 H new ATOM 287 N ASP A 25 3.895 6.581 7.144 1.00 0.00 N ATOM 288 CA ASP A 25 5.134 7.251 6.768 1.00 0.00 C ATOM 289 C ASP A 25 5.022 7.858 5.373 1.00 0.00 C ATOM 290 O ASP A 25 5.481 8.976 5.132 1.00 0.00 O ATOM 291 CB ASP A 25 6.305 6.268 6.817 1.00 0.00 C ATOM 292 CG ASP A 25 6.513 5.684 8.200 1.00 0.00 C ATOM 293 OD1 ASP A 25 6.627 6.470 9.164 1.00 0.00 O ATOM 294 OD2 ASP A 25 6.563 4.442 8.319 1.00 0.00 O ATOM 0 H ASP A 25 4.010 5.607 7.424 1.00 0.00 H new ATOM 0 HA ASP A 25 5.314 8.055 7.481 1.00 0.00 H new ATOM 0 HB2 ASP A 25 6.127 5.460 6.108 1.00 0.00 H new ATOM 0 HB3 ASP A 25 7.216 6.776 6.500 1.00 0.00 H new ATOM 299 N LEU A 26 4.411 7.115 4.457 1.00 0.00 N ATOM 300 CA LEU A 26 4.239 7.580 3.085 1.00 0.00 C ATOM 301 C LEU A 26 2.829 8.118 2.865 1.00 0.00 C ATOM 302 O LEU A 26 2.458 8.475 1.747 1.00 0.00 O ATOM 303 CB LEU A 26 4.523 6.444 2.102 1.00 0.00 C ATOM 304 CG LEU A 26 5.861 5.724 2.276 1.00 0.00 C ATOM 305 CD1 LEU A 26 5.760 4.286 1.792 1.00 0.00 C ATOM 306 CD2 LEU A 26 6.965 6.462 1.533 1.00 0.00 C ATOM 0 H LEU A 26 4.026 6.188 4.639 1.00 0.00 H new ATOM 0 HA LEU A 26 4.948 8.389 2.910 1.00 0.00 H new ATOM 0 HB2 LEU A 26 3.723 5.708 2.188 1.00 0.00 H new ATOM 0 HB3 LEU A 26 4.479 6.847 1.090 1.00 0.00 H new ATOM 0 HG LEU A 26 6.110 5.712 3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 26 6.721 3.789 1.924 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.998 3.761 2.368 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.488 4.276 0.737 1.00 0.00 H new ATOM 0 HD21 LEU A 26 7.910 5.935 1.668 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.723 6.506 0.471 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.055 7.474 1.927 1.00 0.00 H new ATOM 318 N ASP A 27 2.049 8.175 3.938 1.00 0.00 N ATOM 319 CA ASP A 27 0.680 8.672 3.863 1.00 0.00 C ATOM 320 C ASP A 27 -0.030 8.126 2.629 1.00 0.00 C ATOM 321 O ASP A 27 -0.794 8.835 1.974 1.00 0.00 O ATOM 322 CB ASP A 27 0.672 10.202 3.837 1.00 0.00 C ATOM 323 CG ASP A 27 -0.651 10.781 4.299 1.00 0.00 C ATOM 324 OD1 ASP A 27 -1.121 10.391 5.388 1.00 0.00 O ATOM 325 OD2 ASP A 27 -1.216 11.624 3.572 1.00 0.00 O ATOM 0 H ASP A 27 2.341 7.883 4.871 1.00 0.00 H new ATOM 0 HA ASP A 27 0.145 8.328 4.748 1.00 0.00 H new ATOM 0 HB2 ASP A 27 1.472 10.578 4.475 1.00 0.00 H new ATOM 0 HB3 ASP A 27 0.883 10.547 2.825 1.00 0.00 H new ATOM 330 N LYS A 28 0.228 6.861 2.315 1.00 0.00 N ATOM 331 CA LYS A 28 -0.385 6.218 1.160 1.00 0.00 C ATOM 332 C LYS A 28 -0.407 4.702 1.328 1.00 0.00 C ATOM 333 O LYS A 28 0.340 4.147 2.135 1.00 0.00 O ATOM 334 CB LYS A 28 0.371 6.589 -0.118 1.00 0.00 C ATOM 335 CG LYS A 28 1.712 5.888 -0.256 1.00 0.00 C ATOM 336 CD LYS A 28 2.299 6.076 -1.644 1.00 0.00 C ATOM 337 CE LYS A 28 3.779 5.726 -1.676 1.00 0.00 C ATOM 338 NZ LYS A 28 4.406 6.084 -2.978 1.00 0.00 N ATOM 0 H LYS A 28 0.859 6.260 2.846 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.413 6.572 1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.248 6.344 -0.981 1.00 0.00 H new ATOM 0 HB3 LYS A 28 0.530 7.667 -0.136 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.406 6.278 0.489 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.590 4.824 -0.053 1.00 0.00 H new ATOM 0 HD2 LYS A 28 1.761 5.450 -2.356 1.00 0.00 H new ATOM 0 HD3 LYS A 28 2.162 7.110 -1.961 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.293 6.249 -0.870 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.904 4.658 -1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.414 5.830 -2.959 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.932 5.566 -3.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.310 7.107 -3.140 1.00 0.00 H new ATOM 352 N CYS A 29 -1.266 4.039 0.563 1.00 0.00 N ATOM 353 CA CYS A 29 -1.384 2.586 0.627 1.00 0.00 C ATOM 354 C CYS A 29 -0.362 1.916 -0.286 1.00 0.00 C ATOM 355 O CYS A 29 -0.015 2.448 -1.340 1.00 0.00 O ATOM 356 CB CYS A 29 -2.797 2.151 0.236 1.00 0.00 C ATOM 357 SG CYS A 29 -3.350 2.786 -1.364 1.00 0.00 S ATOM 0 H CYS A 29 -1.891 4.484 -0.109 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.186 2.275 1.653 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.838 1.062 0.216 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.494 2.482 1.006 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.555 2.362 -1.606 1.00 0.00 H new ATOM 363 N MET A 30 0.117 0.748 0.128 1.00 0.00 N ATOM 364 CA MET A 30 1.100 0.006 -0.653 1.00 0.00 C ATOM 365 C MET A 30 0.559 -1.365 -1.047 1.00 0.00 C ATOM 366 O MET A 30 0.204 -2.173 -0.188 1.00 0.00 O ATOM 367 CB MET A 30 2.398 -0.154 0.141 1.00 0.00 C ATOM 368 CG MET A 30 2.774 1.080 0.945 1.00 0.00 C ATOM 369 SD MET A 30 4.553 1.226 1.201 1.00 0.00 S ATOM 370 CE MET A 30 5.134 1.297 -0.492 1.00 0.00 C ATOM 0 H MET A 30 -0.159 0.295 0.999 1.00 0.00 H new ATOM 0 HA MET A 30 1.306 0.571 -1.562 1.00 0.00 H new ATOM 0 HB2 MET A 30 2.298 -1.002 0.818 1.00 0.00 H new ATOM 0 HB3 MET A 30 3.209 -0.390 -0.548 1.00 0.00 H new ATOM 0 HG2 MET A 30 2.411 1.969 0.430 1.00 0.00 H new ATOM 0 HG3 MET A 30 2.273 1.045 1.912 1.00 0.00 H new ATOM 0 HE1 MET A 30 6.007 1.948 -0.550 1.00 0.00 H new ATOM 0 HE2 MET A 30 5.405 0.295 -0.826 1.00 0.00 H new ATOM 0 HE3 MET A 30 4.344 1.691 -1.131 1.00 0.00 H new ATOM 380 N ASP A 31 0.499 -1.621 -2.349 1.00 0.00 N ATOM 381 CA ASP A 31 0.002 -2.895 -2.856 1.00 0.00 C ATOM 382 C ASP A 31 0.880 -4.048 -2.380 1.00 0.00 C ATOM 383 O ASP A 31 2.047 -3.854 -2.040 1.00 0.00 O ATOM 384 CB ASP A 31 -0.050 -2.874 -4.385 1.00 0.00 C ATOM 385 CG ASP A 31 -0.570 -1.558 -4.928 1.00 0.00 C ATOM 386 OD1 ASP A 31 0.049 -0.512 -4.642 1.00 0.00 O ATOM 387 OD2 ASP A 31 -1.597 -1.573 -5.639 1.00 0.00 O ATOM 0 H ASP A 31 0.788 -0.963 -3.073 1.00 0.00 H new ATOM 0 HA ASP A 31 -1.006 -3.045 -2.468 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.948 -3.059 -4.782 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.688 -3.686 -4.735 1.00 0.00 H new ATOM 392 N CYS A 32 0.310 -5.248 -2.359 1.00 0.00 N ATOM 393 CA CYS A 32 1.039 -6.433 -1.923 1.00 0.00 C ATOM 394 C CYS A 32 2.420 -6.491 -2.569 1.00 0.00 C ATOM 395 O CYS A 32 3.386 -6.939 -1.953 1.00 0.00 O ATOM 396 CB CYS A 32 0.250 -7.698 -2.265 1.00 0.00 C ATOM 397 SG CYS A 32 -0.984 -8.156 -1.025 1.00 0.00 S ATOM 0 H CYS A 32 -0.655 -5.426 -2.639 1.00 0.00 H new ATOM 0 HA CYS A 32 1.165 -6.373 -0.842 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.249 -7.554 -3.223 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.948 -8.526 -2.391 1.00 0.00 H new ATOM 0 HG CYS A 32 -1.600 -9.236 -1.404 1.00 0.00 H new ATOM 403 N ALA A 33 2.504 -6.034 -3.815 1.00 0.00 N ATOM 404 CA ALA A 33 3.765 -6.033 -4.544 1.00 0.00 C ATOM 405 C ALA A 33 4.916 -5.584 -3.650 1.00 0.00 C ATOM 406 O ALA A 33 6.042 -6.063 -3.784 1.00 0.00 O ATOM 407 CB ALA A 33 3.665 -5.137 -5.770 1.00 0.00 C ATOM 0 H ALA A 33 1.713 -5.660 -4.339 1.00 0.00 H new ATOM 0 HA ALA A 33 3.969 -7.053 -4.869 1.00 0.00 H new ATOM 0 HB1 ALA A 33 4.614 -5.146 -6.305 1.00 0.00 H new ATOM 0 HB2 ALA A 33 2.875 -5.504 -6.426 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.433 -4.118 -5.458 1.00 0.00 H new ATOM 413 N SER A 34 4.626 -4.661 -2.739 1.00 0.00 N ATOM 414 CA SER A 34 5.638 -4.144 -1.825 1.00 0.00 C ATOM 415 C SER A 34 6.128 -5.238 -0.882 1.00 0.00 C ATOM 416 O SER A 34 7.317 -5.317 -0.569 1.00 0.00 O ATOM 417 CB SER A 34 5.077 -2.972 -1.018 1.00 0.00 C ATOM 418 OG SER A 34 4.154 -3.422 -0.041 1.00 0.00 O ATOM 0 H SER A 34 3.698 -4.256 -2.614 1.00 0.00 H new ATOM 0 HA SER A 34 6.483 -3.795 -2.418 1.00 0.00 H new ATOM 0 HB2 SER A 34 5.893 -2.437 -0.533 1.00 0.00 H new ATOM 0 HB3 SER A 34 4.587 -2.266 -1.688 1.00 0.00 H new ATOM 0 HG SER A 34 3.309 -3.662 -0.475 1.00 0.00 H new ATOM 424 N CYS A 35 5.204 -6.080 -0.431 1.00 0.00 N ATOM 425 CA CYS A 35 5.540 -7.170 0.478 1.00 0.00 C ATOM 426 C CYS A 35 6.180 -8.330 -0.277 1.00 0.00 C ATOM 427 O CYS A 35 7.025 -9.044 0.263 1.00 0.00 O ATOM 428 CB CYS A 35 4.289 -7.652 1.213 1.00 0.00 C ATOM 429 SG CYS A 35 3.208 -8.706 0.218 1.00 0.00 S ATOM 0 H CYS A 35 4.216 -6.028 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 35 6.259 -6.794 1.207 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.593 -8.201 2.104 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.722 -6.784 1.551 1.00 0.00 H new ATOM 0 HG CYS A 35 3.108 -8.216 -0.982 1.00 0.00 H new ATOM 435 N ARG A 36 5.771 -8.512 -1.528 1.00 0.00 N ATOM 436 CA ARG A 36 6.302 -9.588 -2.357 1.00 0.00 C ATOM 437 C ARG A 36 7.827 -9.540 -2.398 1.00 0.00 C ATOM 438 O ARG A 36 8.495 -10.559 -2.227 1.00 0.00 O ATOM 439 CB ARG A 36 5.740 -9.492 -3.776 1.00 0.00 C ATOM 440 CG ARG A 36 4.317 -10.012 -3.904 1.00 0.00 C ATOM 441 CD ARG A 36 4.288 -11.525 -4.055 1.00 0.00 C ATOM 442 NE ARG A 36 2.941 -12.023 -4.319 1.00 0.00 N ATOM 443 CZ ARG A 36 2.679 -13.271 -4.692 1.00 0.00 C ATOM 444 NH1 ARG A 36 3.666 -14.143 -4.843 1.00 0.00 N ATOM 445 NH2 ARG A 36 1.426 -13.649 -4.913 1.00 0.00 N ATOM 0 H ARG A 36 5.074 -7.928 -1.990 1.00 0.00 H new ATOM 0 HA ARG A 36 5.997 -10.537 -1.916 1.00 0.00 H new ATOM 0 HB2 ARG A 36 5.768 -8.451 -4.099 1.00 0.00 H new ATOM 0 HB3 ARG A 36 6.385 -10.053 -4.452 1.00 0.00 H new ATOM 0 HG2 ARG A 36 3.742 -9.722 -3.025 1.00 0.00 H new ATOM 0 HG3 ARG A 36 3.836 -9.550 -4.766 1.00 0.00 H new ATOM 0 HD2 ARG A 36 4.950 -11.821 -4.869 1.00 0.00 H new ATOM 0 HD3 ARG A 36 4.674 -11.987 -3.146 1.00 0.00 H new ATOM 0 HE ARG A 36 2.159 -11.378 -4.211 1.00 0.00 H new ATOM 0 HH11 ARG A 36 4.630 -13.857 -4.673 1.00 0.00 H new ATOM 0 HH12 ARG A 36 3.461 -15.100 -5.129 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.664 -12.981 -4.797 1.00 0.00 H new ATOM 0 HH22 ARG A 36 1.225 -14.607 -5.199 1.00 0.00 H new ATOM 459 N ALA A 37 8.370 -8.348 -2.627 1.00 0.00 N ATOM 460 CA ALA A 37 9.815 -8.167 -2.690 1.00 0.00 C ATOM 461 C ALA A 37 10.377 -7.765 -1.330 1.00 0.00 C ATOM 462 O ALA A 37 11.486 -8.157 -0.966 1.00 0.00 O ATOM 463 CB ALA A 37 10.171 -7.125 -3.740 1.00 0.00 C ATOM 0 H ALA A 37 7.831 -7.494 -2.772 1.00 0.00 H new ATOM 0 HA ALA A 37 10.264 -9.119 -2.973 1.00 0.00 H new ATOM 0 HB1 ALA A 37 11.253 -7.000 -3.776 1.00 0.00 H new ATOM 0 HB2 ALA A 37 9.811 -7.453 -4.715 1.00 0.00 H new ATOM 0 HB3 ALA A 37 9.704 -6.174 -3.482 1.00 0.00 H new ATOM 469 N ARG A 38 9.606 -6.979 -0.586 1.00 0.00 N ATOM 470 CA ARG A 38 10.029 -6.522 0.733 1.00 0.00 C ATOM 471 C ARG A 38 8.970 -6.843 1.784 1.00 0.00 C ATOM 472 O ARG A 38 8.134 -6.009 2.134 1.00 0.00 O ATOM 473 CB ARG A 38 10.301 -5.017 0.711 1.00 0.00 C ATOM 474 CG ARG A 38 10.779 -4.504 -0.638 1.00 0.00 C ATOM 475 CD ARG A 38 11.459 -3.150 -0.510 1.00 0.00 C ATOM 476 NE ARG A 38 12.486 -2.955 -1.529 1.00 0.00 N ATOM 477 CZ ARG A 38 13.493 -2.098 -1.402 1.00 0.00 C ATOM 478 NH1 ARG A 38 13.607 -1.361 -0.306 1.00 0.00 N ATOM 479 NH2 ARG A 38 14.389 -1.978 -2.374 1.00 0.00 N ATOM 0 H ARG A 38 8.686 -6.645 -0.873 1.00 0.00 H new ATOM 0 HA ARG A 38 10.948 -7.047 0.995 1.00 0.00 H new ATOM 0 HB2 ARG A 38 9.390 -4.488 0.989 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.050 -4.781 1.466 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.473 -5.221 -1.076 1.00 0.00 H new ATOM 0 HG3 ARG A 38 9.932 -4.424 -1.319 1.00 0.00 H new ATOM 0 HD2 ARG A 38 10.712 -2.360 -0.592 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.908 -3.062 0.479 1.00 0.00 H new ATOM 0 HE ARG A 38 12.427 -3.507 -2.385 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.920 -1.451 0.443 1.00 0.00 H new ATOM 0 HH12 ARG A 38 14.381 -0.704 -0.212 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.304 -2.544 -3.218 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.162 -1.320 -2.276 1.00 0.00 H new ATOM 493 N PRO A 39 9.005 -8.081 2.301 1.00 0.00 N ATOM 494 CA PRO A 39 8.056 -8.540 3.319 1.00 0.00 C ATOM 495 C PRO A 39 8.281 -7.865 4.668 1.00 0.00 C ATOM 496 O PRO A 39 7.356 -7.735 5.470 1.00 0.00 O ATOM 497 CB PRO A 39 8.341 -10.041 3.418 1.00 0.00 C ATOM 498 CG PRO A 39 9.755 -10.188 2.973 1.00 0.00 C ATOM 499 CD PRO A 39 9.973 -9.126 1.931 1.00 0.00 C ATOM 0 HA PRO A 39 7.026 -8.304 3.052 1.00 0.00 H new ATOM 0 HB2 PRO A 39 8.207 -10.403 4.437 1.00 0.00 H new ATOM 0 HB3 PRO A 39 7.665 -10.615 2.784 1.00 0.00 H new ATOM 0 HG2 PRO A 39 10.443 -10.061 3.809 1.00 0.00 H new ATOM 0 HG3 PRO A 39 9.933 -11.181 2.561 1.00 0.00 H new ATOM 0 HD2 PRO A 39 10.996 -8.750 1.948 1.00 0.00 H new ATOM 0 HD3 PRO A 39 9.790 -9.506 0.926 1.00 0.00 H new ATOM 507 N HIS A 40 9.516 -7.437 4.912 1.00 0.00 N ATOM 508 CA HIS A 40 9.862 -6.774 6.164 1.00 0.00 C ATOM 509 C HIS A 40 9.487 -5.296 6.117 1.00 0.00 C ATOM 510 O HIS A 40 10.248 -4.438 6.565 1.00 0.00 O ATOM 511 CB HIS A 40 11.357 -6.924 6.449 1.00 0.00 C ATOM 512 CG HIS A 40 11.804 -8.349 6.562 1.00 0.00 C ATOM 513 ND1 HIS A 40 11.106 -9.303 7.271 1.00 0.00 N ATOM 514 CD2 HIS A 40 12.886 -8.980 6.049 1.00 0.00 C ATOM 515 CE1 HIS A 40 11.740 -10.459 7.192 1.00 0.00 C ATOM 516 NE2 HIS A 40 12.823 -10.291 6.455 1.00 0.00 N ATOM 0 H HIS A 40 10.293 -7.538 4.259 1.00 0.00 H new ATOM 0 HA HIS A 40 9.298 -7.249 6.966 1.00 0.00 H new ATOM 0 HB2 HIS A 40 11.921 -6.437 5.654 1.00 0.00 H new ATOM 0 HB3 HIS A 40 11.596 -6.402 7.375 1.00 0.00 H new ATOM 0 HD2 HIS A 40 13.655 -8.536 5.435 1.00 0.00 H new ATOM 0 HE1 HIS A 40 11.426 -11.384 7.652 1.00 0.00 H new ATOM 0 HE2 HIS A 40 13.502 -11.016 6.225 1.00 0.00 H new ATOM 524 N SER A 41 8.310 -5.005 5.572 1.00 0.00 N ATOM 525 CA SER A 41 7.836 -3.630 5.463 1.00 0.00 C ATOM 526 C SER A 41 7.080 -3.215 6.721 1.00 0.00 C ATOM 527 O SER A 41 6.325 -4.001 7.293 1.00 0.00 O ATOM 528 CB SER A 41 6.934 -3.475 4.238 1.00 0.00 C ATOM 529 OG SER A 41 7.700 -3.344 3.053 1.00 0.00 O ATOM 0 H SER A 41 7.667 -5.703 5.199 1.00 0.00 H new ATOM 0 HA SER A 41 8.704 -2.980 5.351 1.00 0.00 H new ATOM 0 HB2 SER A 41 6.276 -4.340 4.155 1.00 0.00 H new ATOM 0 HB3 SER A 41 6.296 -2.600 4.361 1.00 0.00 H new ATOM 0 HG SER A 41 7.272 -2.694 2.457 1.00 0.00 H new ATOM 535 N ASP A 42 7.289 -1.974 7.147 1.00 0.00 N ATOM 536 CA ASP A 42 6.627 -1.452 8.337 1.00 0.00 C ATOM 537 C ASP A 42 5.114 -1.421 8.147 1.00 0.00 C ATOM 538 O ASP A 42 4.358 -1.788 9.047 1.00 0.00 O ATOM 539 CB ASP A 42 7.142 -0.048 8.658 1.00 0.00 C ATOM 540 CG ASP A 42 8.459 -0.072 9.409 1.00 0.00 C ATOM 541 OD1 ASP A 42 8.591 -0.884 10.350 1.00 0.00 O ATOM 542 OD2 ASP A 42 9.358 0.720 9.056 1.00 0.00 O ATOM 0 H ASP A 42 7.912 -1.311 6.686 1.00 0.00 H new ATOM 0 HA ASP A 42 6.857 -2.115 9.171 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.266 0.511 7.731 1.00 0.00 H new ATOM 0 HB3 ASP A 42 6.398 0.482 9.252 1.00 0.00 H new ATOM 547 N PHE A 43 4.679 -0.979 6.972 1.00 0.00 N ATOM 548 CA PHE A 43 3.255 -0.898 6.665 1.00 0.00 C ATOM 549 C PHE A 43 2.625 -2.288 6.635 1.00 0.00 C ATOM 550 O PHE A 43 1.409 -2.432 6.761 1.00 0.00 O ATOM 551 CB PHE A 43 3.041 -0.200 5.320 1.00 0.00 C ATOM 552 CG PHE A 43 4.147 -0.446 4.334 1.00 0.00 C ATOM 553 CD1 PHE A 43 5.254 0.386 4.293 1.00 0.00 C ATOM 554 CD2 PHE A 43 4.079 -1.510 3.448 1.00 0.00 C ATOM 555 CE1 PHE A 43 6.272 0.162 3.386 1.00 0.00 C ATOM 556 CE2 PHE A 43 5.094 -1.739 2.539 1.00 0.00 C ATOM 557 CZ PHE A 43 6.193 -0.902 2.508 1.00 0.00 C ATOM 0 H PHE A 43 5.291 -0.671 6.217 1.00 0.00 H new ATOM 0 HA PHE A 43 2.772 -0.316 7.450 1.00 0.00 H new ATOM 0 HB2 PHE A 43 2.099 -0.540 4.889 1.00 0.00 H new ATOM 0 HB3 PHE A 43 2.946 0.873 5.488 1.00 0.00 H new ATOM 0 HD1 PHE A 43 5.322 1.219 4.977 1.00 0.00 H new ATOM 0 HD2 PHE A 43 3.223 -2.168 3.469 1.00 0.00 H new ATOM 0 HE1 PHE A 43 7.129 0.818 3.363 1.00 0.00 H new ATOM 0 HE2 PHE A 43 5.029 -2.571 1.854 1.00 0.00 H new ATOM 0 HZ PHE A 43 6.988 -1.079 1.799 1.00 0.00 H new ATOM 567 N CYS A 44 3.462 -3.306 6.468 1.00 0.00 N ATOM 568 CA CYS A 44 2.988 -4.685 6.420 1.00 0.00 C ATOM 569 C CYS A 44 3.168 -5.369 7.771 1.00 0.00 C ATOM 570 O CYS A 44 2.480 -6.342 8.084 1.00 0.00 O ATOM 571 CB CYS A 44 3.733 -5.465 5.336 1.00 0.00 C ATOM 572 SG CYS A 44 3.128 -5.160 3.660 1.00 0.00 S ATOM 0 H CYS A 44 4.471 -3.203 6.364 1.00 0.00 H new ATOM 0 HA CYS A 44 1.925 -4.670 6.180 1.00 0.00 H new ATOM 0 HB2 CYS A 44 4.791 -5.208 5.381 1.00 0.00 H new ATOM 0 HB3 CYS A 44 3.654 -6.531 5.551 1.00 0.00 H new ATOM 0 HG CYS A 44 4.135 -5.085 2.842 1.00 0.00 H new ATOM 578 N LEU A 45 4.098 -4.856 8.569 1.00 0.00 N ATOM 579 CA LEU A 45 4.371 -5.418 9.887 1.00 0.00 C ATOM 580 C LEU A 45 3.399 -4.868 10.926 1.00 0.00 C ATOM 581 O LEU A 45 2.828 -5.618 11.715 1.00 0.00 O ATOM 582 CB LEU A 45 5.810 -5.112 10.306 1.00 0.00 C ATOM 583 CG LEU A 45 6.208 -5.554 11.715 1.00 0.00 C ATOM 584 CD1 LEU A 45 7.692 -5.879 11.773 1.00 0.00 C ATOM 585 CD2 LEU A 45 5.856 -4.477 12.730 1.00 0.00 C ATOM 0 H LEU A 45 4.676 -4.051 8.326 1.00 0.00 H new ATOM 0 HA LEU A 45 4.238 -6.498 9.828 1.00 0.00 H new ATOM 0 HB2 LEU A 45 6.484 -5.588 9.594 1.00 0.00 H new ATOM 0 HB3 LEU A 45 5.970 -4.037 10.226 1.00 0.00 H new ATOM 0 HG LEU A 45 5.650 -6.457 11.964 1.00 0.00 H new ATOM 0 HD11 LEU A 45 7.957 -6.192 12.783 1.00 0.00 H new ATOM 0 HD12 LEU A 45 7.916 -6.684 11.074 1.00 0.00 H new ATOM 0 HD13 LEU A 45 8.269 -4.994 11.504 1.00 0.00 H new ATOM 0 HD21 LEU A 45 6.146 -4.808 13.727 1.00 0.00 H new ATOM 0 HD22 LEU A 45 6.387 -3.558 12.484 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.782 -4.292 12.707 1.00 0.00 H new ATOM 597 N GLY A 46 3.215 -3.551 10.917 1.00 0.00 N ATOM 598 CA GLY A 46 2.310 -2.922 11.862 1.00 0.00 C ATOM 599 C GLY A 46 0.854 -3.184 11.531 1.00 0.00 C ATOM 600 O GLY A 46 -0.026 -2.973 12.366 1.00 0.00 O ATOM 0 H GLY A 46 3.676 -2.909 10.273 1.00 0.00 H new ATOM 0 HA2 GLY A 46 2.523 -3.290 12.865 1.00 0.00 H new ATOM 0 HA3 GLY A 46 2.490 -1.847 11.872 1.00 0.00 H new ATOM 604 N CYS A 47 0.600 -3.642 10.311 1.00 0.00 N ATOM 605 CA CYS A 47 -0.761 -3.930 9.871 1.00 0.00 C ATOM 606 C CYS A 47 -1.106 -5.399 10.097 1.00 0.00 C ATOM 607 O CYS A 47 -1.129 -6.193 9.158 1.00 0.00 O ATOM 608 CB CYS A 47 -0.926 -3.577 8.392 1.00 0.00 C ATOM 609 SG CYS A 47 -1.455 -1.874 8.094 1.00 0.00 S ATOM 0 H CYS A 47 1.318 -3.822 9.609 1.00 0.00 H new ATOM 0 HA CYS A 47 -1.444 -3.320 10.461 1.00 0.00 H new ATOM 0 HB2 CYS A 47 0.022 -3.746 7.881 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -1.654 -4.255 7.947 1.00 0.00 H new ATOM 0 HG CYS A 47 -0.547 -1.252 7.402 1.00 0.00 H new ATOM 615 N ALA A 48 -1.373 -5.752 11.350 1.00 0.00 N ATOM 616 CA ALA A 48 -1.717 -7.124 11.700 1.00 0.00 C ATOM 617 C ALA A 48 -2.684 -7.164 12.879 1.00 0.00 C ATOM 618 O ALA A 48 -2.706 -6.254 13.707 1.00 0.00 O ATOM 619 CB ALA A 48 -0.460 -7.919 12.019 1.00 0.00 C ATOM 0 H ALA A 48 -1.358 -5.106 12.140 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.212 -7.578 10.842 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.733 -8.942 12.279 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.196 -7.928 11.148 1.00 0.00 H new ATOM 0 HB3 ALA A 48 0.059 -7.457 12.859 1.00 0.00 H new ATOM 625 N ALA A 49 -3.482 -8.225 12.948 1.00 0.00 N ATOM 626 CA ALA A 49 -4.450 -8.383 14.027 1.00 0.00 C ATOM 627 C ALA A 49 -3.845 -9.149 15.198 1.00 0.00 C ATOM 628 O ALA A 49 -2.888 -9.904 15.031 1.00 0.00 O ATOM 629 CB ALA A 49 -5.696 -9.092 13.517 1.00 0.00 C ATOM 0 H ALA A 49 -3.477 -8.987 12.270 1.00 0.00 H new ATOM 0 HA ALA A 49 -4.729 -7.391 14.381 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -6.411 -9.204 14.332 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -6.147 -8.505 12.717 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -5.424 -10.076 13.136 1.00 0.00 H new ATOM 635 N ALA A 50 -4.410 -8.949 16.385 1.00 0.00 N ATOM 636 CA ALA A 50 -3.927 -9.622 17.584 1.00 0.00 C ATOM 637 C ALA A 50 -4.452 -11.052 17.661 1.00 0.00 C ATOM 638 O ALA A 50 -4.023 -11.836 18.507 1.00 0.00 O ATOM 639 CB ALA A 50 -4.332 -8.842 18.826 1.00 0.00 C ATOM 0 H ALA A 50 -5.203 -8.326 16.541 1.00 0.00 H new ATOM 0 HA ALA A 50 -2.839 -9.665 17.533 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.965 -9.356 19.714 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -3.903 -7.841 18.783 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -5.419 -8.770 18.872 1.00 0.00 H new TER 645 ALA A 50