USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 0 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 33 CYS SG : rot 10:sc= -29.4! USER MOD Set 1.2: A 42 CYS SG : rot -21:sc= -24.3! USER MOD Set 2.1: A 2 SER OG : rot -11:sc= -2.27! USER MOD Set 2.2: A 21 MET CE :methyl 155:sc= -6.44! (180deg=-4.37!) USER MOD Set 3.1: A 14 CYS SG : rot 23:sc= -24.7! USER MOD Set 3.2: A 31 CYS SG : rot -70:sc= -26.1! USER MOD Set 4.1: A 1 ASN : amide:sc= 0 X(o=0,f=-0.0069) USER MOD Set 4.2: A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 ASN N :NH3+ -177:sc= 0 (180deg=-0.00612) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot -167:sc= 1.62 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.217 K(o=-0.22,f=-0.9) USER MOD Single : A 22 HIS : no HE2:sc= -12.3! C(o=-12!,f=-8.8!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.114 USER MOD Single : A 29 TYR OH : rot 0:sc= -2.69 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.289 USER MOD Single : A 32 ASN : amide:sc= -5.63! C(o=-5.6!,f=-21!) USER MOD Single : A 37 TYR OH : rot 180:sc= -1.23 USER MOD Single : A 38 SER OG : rot 180:sc= 0.0527 USER MOD Single : A 43 GLN : amide:sc= -2.71 K(o=-2.7,f=-6.1!) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.425 13.261 4.571 1.00 0.00 N ATOM 2 CA ASN A 1 -3.463 13.390 3.561 1.00 0.00 C ATOM 3 C ASN A 1 -3.619 12.058 2.823 1.00 0.00 C ATOM 4 O ASN A 1 -2.633 11.472 2.378 1.00 0.00 O ATOM 5 CB ASN A 1 -3.098 14.461 2.530 1.00 0.00 C ATOM 6 CG ASN A 1 -3.095 15.853 3.163 1.00 0.00 C ATOM 7 OD1 ASN A 1 -2.134 16.282 3.781 1.00 0.00 O ATOM 8 ND2 ASN A 1 -4.224 16.534 2.977 1.00 0.00 N ATOM 0 H1 ASN A 1 -2.351 14.148 5.108 1.00 0.00 H new ATOM 0 H2 ASN A 1 -2.665 12.483 5.218 1.00 0.00 H new ATOM 0 H3 ASN A 1 -1.515 13.059 4.110 1.00 0.00 H new ATOM 0 HA ASN A 1 -4.389 13.672 4.063 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -2.115 14.247 2.110 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -3.810 14.434 1.705 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -4.322 17.473 3.362 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -4.991 16.116 2.450 1.00 0.00 H new ATOM 9 N SER A 2 -4.865 11.620 2.718 1.00 0.00 N ATOM 10 CA SER A 2 -5.161 10.367 2.042 1.00 0.00 C ATOM 11 C SER A 2 -6.650 10.304 1.690 1.00 0.00 C ATOM 12 O SER A 2 -7.492 10.788 2.445 1.00 0.00 O ATOM 13 CB SER A 2 -4.769 9.169 2.907 1.00 0.00 C ATOM 14 OG SER A 2 -3.372 9.143 3.182 1.00 0.00 O ATOM 0 H SER A 2 -5.680 12.109 3.089 1.00 0.00 H new ATOM 0 HA SER A 2 -4.574 10.325 1.125 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.322 9.203 3.845 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.056 8.247 2.401 1.00 0.00 H new ATOM 0 HG SER A 2 -2.916 9.804 2.620 1.00 0.00 H new ATOM 15 N TYR A 3 -6.928 9.704 0.542 1.00 0.00 N ATOM 16 CA TYR A 3 -8.299 9.570 0.080 1.00 0.00 C ATOM 17 C TYR A 3 -8.512 8.232 -0.628 1.00 0.00 C ATOM 18 O TYR A 3 -7.703 7.830 -1.461 1.00 0.00 O ATOM 19 CB TYR A 3 -8.518 10.704 -0.924 1.00 0.00 C ATOM 20 CG TYR A 3 -8.160 12.090 -0.384 1.00 0.00 C ATOM 21 CD1 TYR A 3 -6.849 12.395 -0.078 1.00 0.00 C ATOM 22 CD2 TYR A 3 -9.148 13.037 -0.204 1.00 0.00 C ATOM 23 CE1 TYR A 3 -6.512 13.699 0.430 1.00 0.00 C ATOM 24 CE2 TYR A 3 -8.811 14.341 0.303 1.00 0.00 C ATOM 25 CZ TYR A 3 -7.509 14.608 0.595 1.00 0.00 C ATOM 26 OH TYR A 3 -7.191 15.841 1.075 1.00 0.00 O ATOM 0 H TYR A 3 -6.227 9.305 -0.082 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.992 9.614 0.920 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.922 10.507 -1.815 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -9.563 10.705 -1.234 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.076 11.655 -0.220 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -10.174 12.799 -0.444 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -5.490 13.949 0.674 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.574 15.091 0.448 1.00 0.00 H new ATOM 0 HH TYR A 3 -8.003 16.386 1.140 1.00 0.00 H new ATOM 27 N PRO A 4 -9.636 7.558 -0.259 1.00 0.00 N ATOM 28 CA PRO A 4 -9.965 6.272 -0.850 1.00 0.00 C ATOM 29 C PRO A 4 -10.493 6.443 -2.275 1.00 0.00 C ATOM 30 O PRO A 4 -11.686 6.661 -2.477 1.00 0.00 O ATOM 31 CB PRO A 4 -10.986 5.658 0.092 1.00 0.00 C ATOM 32 CG PRO A 4 -11.537 6.809 0.920 1.00 0.00 C ATOM 33 CD PRO A 4 -10.617 8.003 0.725 1.00 0.00 C ATOM 0 HA PRO A 4 -9.097 5.622 -0.954 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.781 5.162 -0.464 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.525 4.904 0.730 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.552 7.054 0.607 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.586 6.533 1.973 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -11.168 8.873 0.369 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -10.137 8.290 1.661 1.00 0.00 H new ATOM 34 N GLY A 5 -9.578 6.336 -3.228 1.00 0.00 N ATOM 35 CA GLY A 5 -9.936 6.475 -4.629 1.00 0.00 C ATOM 36 C GLY A 5 -9.011 5.639 -5.516 1.00 0.00 C ATOM 37 O GLY A 5 -7.821 5.512 -5.233 1.00 0.00 O ATOM 0 H GLY A 5 -8.589 6.155 -3.057 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.969 6.161 -4.777 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.876 7.523 -4.921 1.00 0.00 H new ATOM 38 N CYS A 6 -9.594 5.092 -6.573 1.00 0.00 N ATOM 39 CA CYS A 6 -8.837 4.274 -7.506 1.00 0.00 C ATOM 40 C CYS A 6 -9.701 4.033 -8.745 1.00 0.00 C ATOM 41 O CYS A 6 -10.516 3.112 -8.768 1.00 0.00 O ATOM 42 CB CYS A 6 -8.382 2.961 -6.863 1.00 0.00 C ATOM 43 SG CYS A 6 -6.605 2.893 -6.435 1.00 0.00 S ATOM 0 H CYS A 6 -10.582 5.199 -6.804 1.00 0.00 H new ATOM 0 HA CYS A 6 -7.926 4.797 -7.797 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -8.966 2.794 -5.958 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -8.609 2.141 -7.544 1.00 0.00 H new ATOM 44 N PRO A 7 -9.488 4.900 -9.770 1.00 0.00 N ATOM 45 CA PRO A 7 -10.238 4.791 -11.010 1.00 0.00 C ATOM 46 C PRO A 7 -9.736 3.616 -11.854 1.00 0.00 C ATOM 47 O PRO A 7 -8.848 2.879 -11.430 1.00 0.00 O ATOM 48 CB PRO A 7 -10.058 6.135 -11.698 1.00 0.00 C ATOM 49 CG PRO A 7 -8.843 6.777 -11.048 1.00 0.00 C ATOM 50 CD PRO A 7 -8.532 6.002 -9.778 1.00 0.00 C ATOM 0 HA PRO A 7 -11.295 4.581 -10.845 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -9.906 6.008 -12.770 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -10.943 6.759 -11.573 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.991 6.756 -11.727 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.041 7.824 -10.818 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -7.506 5.635 -9.780 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.645 6.630 -8.894 1.00 0.00 H new ATOM 51 N SER A 8 -10.328 3.480 -13.031 1.00 0.00 N ATOM 52 CA SER A 8 -9.954 2.407 -13.936 1.00 0.00 C ATOM 53 C SER A 8 -8.443 2.436 -14.185 1.00 0.00 C ATOM 54 O SER A 8 -7.859 1.436 -14.600 1.00 0.00 O ATOM 55 CB SER A 8 -10.711 2.512 -15.261 1.00 0.00 C ATOM 56 OG SER A 8 -10.434 3.735 -15.938 1.00 0.00 O ATOM 0 H SER A 8 -11.064 4.095 -13.379 1.00 0.00 H new ATOM 0 HA SER A 8 -10.223 1.459 -13.470 1.00 0.00 H new ATOM 0 HB2 SER A 8 -10.439 1.673 -15.902 1.00 0.00 H new ATOM 0 HB3 SER A 8 -11.782 2.436 -15.074 1.00 0.00 H new ATOM 0 HG SER A 8 -10.935 3.763 -16.780 1.00 0.00 H new ATOM 57 N SER A 9 -7.855 3.594 -13.922 1.00 0.00 N ATOM 58 CA SER A 9 -6.425 3.767 -14.112 1.00 0.00 C ATOM 59 C SER A 9 -5.668 2.588 -13.497 1.00 0.00 C ATOM 60 O SER A 9 -5.094 1.771 -14.215 1.00 0.00 O ATOM 61 CB SER A 9 -5.944 5.083 -13.501 1.00 0.00 C ATOM 62 OG SER A 9 -6.596 6.211 -14.080 1.00 0.00 O ATOM 0 H SER A 9 -8.343 4.421 -13.579 1.00 0.00 H new ATOM 0 HA SER A 9 -6.224 3.800 -15.183 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.126 5.071 -12.426 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.867 5.175 -13.641 1.00 0.00 H new ATOM 0 HG SER A 9 -6.262 7.032 -13.662 1.00 0.00 H new ATOM 63 N TYR A 10 -5.693 2.537 -12.173 1.00 0.00 N ATOM 64 CA TYR A 10 -5.017 1.473 -11.453 1.00 0.00 C ATOM 65 C TYR A 10 -6.018 0.443 -10.926 1.00 0.00 C ATOM 66 O TYR A 10 -5.936 -0.738 -11.264 1.00 0.00 O ATOM 67 CB TYR A 10 -4.320 2.142 -10.265 1.00 0.00 C ATOM 68 CG TYR A 10 -4.010 3.624 -10.480 1.00 0.00 C ATOM 69 CD1 TYR A 10 -2.844 4.000 -11.114 1.00 0.00 C ATOM 70 CD2 TYR A 10 -4.898 4.585 -10.041 1.00 0.00 C ATOM 71 CE1 TYR A 10 -2.553 5.395 -11.317 1.00 0.00 C ATOM 72 CE2 TYR A 10 -4.607 5.981 -10.243 1.00 0.00 C ATOM 73 CZ TYR A 10 -3.449 6.317 -10.871 1.00 0.00 C ATOM 74 OH TYR A 10 -3.173 7.636 -11.064 1.00 0.00 O ATOM 0 H TYR A 10 -6.171 3.216 -11.581 1.00 0.00 H new ATOM 0 HA TYR A 10 -4.319 0.952 -12.108 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -4.950 2.038 -9.382 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.390 1.613 -10.058 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.150 3.248 -11.458 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.811 4.290 -9.546 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -1.644 5.703 -11.812 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -5.293 6.743 -9.903 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.782 8.180 -10.523 1.00 0.00 H new ATOM 75 N ASP A 11 -6.943 0.927 -10.110 1.00 0.00 N ATOM 76 CA ASP A 11 -7.960 0.064 -9.534 1.00 0.00 C ATOM 77 C ASP A 11 -7.284 -1.055 -8.741 1.00 0.00 C ATOM 78 O ASP A 11 -7.145 -2.173 -9.233 1.00 0.00 O ATOM 79 CB ASP A 11 -8.817 -0.582 -10.627 1.00 0.00 C ATOM 80 CG ASP A 11 -10.013 -1.387 -10.117 1.00 0.00 C ATOM 81 OD1 ASP A 11 -9.712 -2.409 -9.390 1.00 0.00 O ATOM 82 OD2 ASP A 11 -11.173 -1.056 -10.401 1.00 0.00 O ATOM 0 H ASP A 11 -7.009 1.907 -9.834 1.00 0.00 H new ATOM 0 HA ASP A 11 -8.594 0.673 -8.890 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -9.182 0.201 -11.292 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -8.184 -1.238 -11.224 1.00 0.00 H new ATOM 83 N GLY A 12 -6.879 -0.716 -7.525 1.00 0.00 N ATOM 84 CA GLY A 12 -6.221 -1.678 -6.659 1.00 0.00 C ATOM 85 C GLY A 12 -4.727 -1.373 -6.536 1.00 0.00 C ATOM 86 O GLY A 12 -3.901 -2.284 -6.536 1.00 0.00 O ATOM 0 H GLY A 12 -6.995 0.213 -7.120 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.682 -1.659 -5.672 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.359 -2.684 -7.056 1.00 0.00 H new ATOM 87 N TYR A 13 -4.425 -0.087 -6.435 1.00 0.00 N ATOM 88 CA TYR A 13 -3.045 0.350 -6.311 1.00 0.00 C ATOM 89 C TYR A 13 -2.262 -0.563 -5.366 1.00 0.00 C ATOM 90 O TYR A 13 -1.045 -0.688 -5.483 1.00 0.00 O ATOM 91 CB TYR A 13 -3.100 1.757 -5.712 1.00 0.00 C ATOM 92 CG TYR A 13 -2.120 2.744 -6.350 1.00 0.00 C ATOM 93 CD1 TYR A 13 -2.172 2.987 -7.710 1.00 0.00 C ATOM 94 CD2 TYR A 13 -1.185 3.392 -5.570 1.00 0.00 C ATOM 95 CE1 TYR A 13 -1.250 3.916 -8.310 1.00 0.00 C ATOM 96 CE2 TYR A 13 -0.265 4.321 -6.171 1.00 0.00 C ATOM 97 CZ TYR A 13 -0.342 4.538 -7.513 1.00 0.00 C ATOM 98 OH TYR A 13 0.528 5.414 -8.080 1.00 0.00 O ATOM 0 H TYR A 13 -5.113 0.666 -6.437 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.548 0.327 -7.281 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.113 2.146 -5.818 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.893 1.694 -4.644 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.904 2.480 -8.322 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.143 3.202 -4.508 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.279 4.114 -9.371 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.471 4.835 -5.570 1.00 0.00 H new ATOM 0 HH TYR A 13 1.117 5.783 -7.389 1.00 0.00 H new ATOM 99 N CYS A 14 -2.995 -1.177 -4.449 1.00 0.00 N ATOM 100 CA CYS A 14 -2.386 -2.075 -3.482 1.00 0.00 C ATOM 101 C CYS A 14 -2.825 -3.505 -3.810 1.00 0.00 C ATOM 102 O CYS A 14 -3.859 -3.709 -4.445 1.00 0.00 O ATOM 103 CB CYS A 14 -2.738 -1.686 -2.045 1.00 0.00 C ATOM 104 SG CYS A 14 -2.385 0.058 -1.615 1.00 0.00 S ATOM 0 H CYS A 14 -4.005 -1.070 -4.355 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.301 -2.004 -3.551 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.798 -1.879 -1.880 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.186 -2.333 -1.363 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.354 0.775 -2.699 1.00 0.00 H new ATOM 105 N LEU A 15 -2.019 -4.455 -3.362 1.00 0.00 N ATOM 106 CA LEU A 15 -2.313 -5.859 -3.599 1.00 0.00 C ATOM 107 C LEU A 15 -1.862 -6.681 -2.391 1.00 0.00 C ATOM 108 O LEU A 15 -0.792 -6.439 -1.836 1.00 0.00 O ATOM 109 CB LEU A 15 -1.697 -6.320 -4.921 1.00 0.00 C ATOM 110 CG LEU A 15 -0.991 -5.239 -5.744 1.00 0.00 C ATOM 111 CD1 LEU A 15 0.424 -4.987 -5.221 1.00 0.00 C ATOM 112 CD2 LEU A 15 -0.999 -5.592 -7.233 1.00 0.00 C ATOM 0 H LEU A 15 -1.162 -4.281 -2.836 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.387 -6.010 -3.705 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.980 -7.113 -4.708 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.485 -6.758 -5.533 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.545 -4.307 -5.631 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.902 -4.215 -5.824 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.375 -4.659 -4.183 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.004 -5.908 -5.283 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.492 -4.808 -7.795 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.483 -6.540 -7.385 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.028 -5.680 -7.581 1.00 0.00 H new ATOM 113 N ASN A 16 -2.700 -7.636 -2.020 1.00 0.00 N ATOM 114 CA ASN A 16 -2.401 -8.497 -0.886 1.00 0.00 C ATOM 115 C ASN A 16 -1.389 -7.799 0.025 1.00 0.00 C ATOM 116 O ASN A 16 -0.322 -8.344 0.304 1.00 0.00 O ATOM 117 CB ASN A 16 -1.789 -9.821 -1.348 1.00 0.00 C ATOM 118 CG ASN A 16 -1.865 -9.960 -2.869 1.00 0.00 C ATOM 119 OD1 ASN A 16 -2.924 -9.899 -3.473 1.00 0.00 O ATOM 120 ND2 ASN A 16 -0.686 -10.150 -3.455 1.00 0.00 N ATOM 0 H ASN A 16 -3.587 -7.834 -2.484 1.00 0.00 H new ATOM 0 HA ASN A 16 -3.333 -8.696 -0.357 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.749 -9.877 -1.026 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -2.314 -10.652 -0.877 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.631 -10.254 -4.468 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.163 -10.191 -2.891 1.00 0.00 H new ATOM 121 N GLY A 17 -1.759 -6.606 0.462 1.00 0.00 N ATOM 122 CA GLY A 17 -0.898 -5.827 1.337 1.00 0.00 C ATOM 123 C GLY A 17 -1.702 -4.778 2.107 1.00 0.00 C ATOM 124 O GLY A 17 -2.184 -5.044 3.205 1.00 0.00 O ATOM 0 H GLY A 17 -2.645 -6.158 0.227 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.392 -6.490 2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.124 -5.336 0.748 1.00 0.00 H new ATOM 125 N GLY A 18 -1.819 -3.606 1.498 1.00 0.00 N ATOM 126 CA GLY A 18 -2.556 -2.514 2.113 1.00 0.00 C ATOM 127 C GLY A 18 -3.801 -2.165 1.296 1.00 0.00 C ATOM 128 O GLY A 18 -4.302 -2.992 0.534 1.00 0.00 O ATOM 0 H GLY A 18 -1.416 -3.389 0.586 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -2.847 -2.792 3.126 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -1.913 -1.638 2.195 1.00 0.00 H new ATOM 129 N VAL A 19 -4.267 -0.939 1.481 1.00 0.00 N ATOM 130 CA VAL A 19 -5.445 -0.469 0.773 1.00 0.00 C ATOM 131 C VAL A 19 -5.054 0.694 -0.143 1.00 0.00 C ATOM 132 O VAL A 19 -4.068 1.383 0.111 1.00 0.00 O ATOM 133 CB VAL A 19 -6.546 -0.101 1.770 1.00 0.00 C ATOM 134 CG1 VAL A 19 -7.873 0.146 1.052 1.00 0.00 C ATOM 135 CG2 VAL A 19 -6.696 -1.181 2.842 1.00 0.00 C ATOM 0 H VAL A 19 -3.849 -0.256 2.112 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.850 -1.259 0.141 1.00 0.00 H new ATOM 0 HB VAL A 19 -6.255 0.825 2.266 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -8.639 0.406 1.783 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -7.756 0.965 0.342 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -8.172 -0.756 0.519 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.485 -0.896 3.538 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -6.954 -2.129 2.370 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -5.756 -1.289 3.383 1.00 0.00 H new ATOM 136 N CYS A 20 -5.849 0.874 -1.189 1.00 0.00 N ATOM 137 CA CYS A 20 -5.597 1.941 -2.142 1.00 0.00 C ATOM 138 C CYS A 20 -5.925 3.276 -1.467 1.00 0.00 C ATOM 139 O CYS A 20 -6.931 3.391 -0.768 1.00 0.00 O ATOM 140 CB CYS A 20 -6.392 1.745 -3.433 1.00 0.00 C ATOM 141 SG CYS A 20 -6.434 3.202 -4.540 1.00 0.00 S ATOM 0 H CYS A 20 -6.666 0.300 -1.396 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.547 1.931 -2.434 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -5.967 0.903 -3.980 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -7.416 1.473 -3.175 1.00 0.00 H new ATOM 142 N MET A 21 -5.058 4.249 -1.700 1.00 0.00 N ATOM 143 CA MET A 21 -5.244 5.571 -1.124 1.00 0.00 C ATOM 144 C MET A 21 -4.724 6.658 -2.067 1.00 0.00 C ATOM 145 O MET A 21 -3.525 6.729 -2.336 1.00 0.00 O ATOM 146 CB MET A 21 -4.503 5.654 0.211 1.00 0.00 C ATOM 147 CG MET A 21 -5.481 5.860 1.369 1.00 0.00 C ATOM 148 SD MET A 21 -4.615 5.753 2.926 1.00 0.00 S ATOM 149 CE MET A 21 -3.123 6.640 2.513 1.00 0.00 C ATOM 0 H MET A 21 -4.225 4.150 -2.280 1.00 0.00 H new ATOM 0 HA MET A 21 -6.311 5.733 -0.968 1.00 0.00 H new ATOM 0 HB2 MET A 21 -3.932 4.740 0.371 1.00 0.00 H new ATOM 0 HB3 MET A 21 -3.788 6.476 0.184 1.00 0.00 H new ATOM 0 HG2 MET A 21 -5.965 6.833 1.279 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.268 5.107 1.329 1.00 0.00 H new ATOM 0 HE1 MET A 21 -2.683 7.054 3.420 1.00 0.00 H new ATOM 0 HE2 MET A 21 -2.413 5.959 2.043 1.00 0.00 H new ATOM 0 HE3 MET A 21 -3.360 7.450 1.823 1.00 0.00 H new ATOM 150 N HIS A 22 -5.649 7.477 -2.544 1.00 0.00 N ATOM 151 CA HIS A 22 -5.298 8.557 -3.450 1.00 0.00 C ATOM 152 C HIS A 22 -5.025 9.830 -2.649 1.00 0.00 C ATOM 153 O HIS A 22 -5.790 10.178 -1.749 1.00 0.00 O ATOM 154 CB HIS A 22 -6.381 8.746 -4.514 1.00 0.00 C ATOM 155 CG HIS A 22 -6.123 9.899 -5.454 1.00 0.00 C ATOM 156 ND1 HIS A 22 -7.027 10.933 -5.639 1.00 0.00 N ATOM 157 CD2 HIS A 22 -5.055 10.172 -6.258 1.00 0.00 C ATOM 158 CE1 HIS A 22 -6.515 11.782 -6.519 1.00 0.00 C ATOM 159 NE2 HIS A 22 -5.293 11.309 -6.901 1.00 0.00 N ATOM 0 H HIS A 22 -6.642 7.414 -2.320 1.00 0.00 H new ATOM 0 HA HIS A 22 -4.383 8.304 -3.986 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.468 7.829 -5.096 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.339 8.902 -4.019 1.00 0.00 H new ATOM 0 HD1 HIS A 22 -7.932 11.025 -5.177 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.166 9.566 -6.355 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -6.983 12.689 -6.872 1.00 0.00 H new ATOM 160 N ILE A 23 -3.933 10.491 -3.002 1.00 0.00 N ATOM 161 CA ILE A 23 -3.549 11.720 -2.328 1.00 0.00 C ATOM 162 C ILE A 23 -4.204 12.910 -3.032 1.00 0.00 C ATOM 163 O ILE A 23 -4.661 12.789 -4.168 1.00 0.00 O ATOM 164 CB ILE A 23 -2.025 11.825 -2.232 1.00 0.00 C ATOM 165 CG1 ILE A 23 -1.362 10.483 -2.547 1.00 0.00 C ATOM 166 CG2 ILE A 23 -1.599 12.369 -0.867 1.00 0.00 C ATOM 167 CD1 ILE A 23 0.084 10.457 -2.050 1.00 0.00 C ATOM 0 H ILE A 23 -3.301 10.199 -3.747 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.911 11.719 -1.300 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.683 12.537 -2.984 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.926 9.676 -2.079 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.384 10.306 -3.622 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.512 12.434 -0.824 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -2.028 13.360 -0.720 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.954 11.701 -0.082 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.533 9.492 -2.286 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.651 11.250 -2.538 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.101 10.610 -0.971 1.00 0.00 H new ATOM 168 N GLU A 24 -4.230 14.033 -2.329 1.00 0.00 N ATOM 169 CA GLU A 24 -4.822 15.243 -2.872 1.00 0.00 C ATOM 170 C GLU A 24 -3.806 16.387 -2.850 1.00 0.00 C ATOM 171 O GLU A 24 -4.090 17.485 -3.327 1.00 0.00 O ATOM 172 CB GLU A 24 -6.092 15.623 -2.107 1.00 0.00 C ATOM 173 CG GLU A 24 -7.308 14.878 -2.661 1.00 0.00 C ATOM 174 CD GLU A 24 -7.919 15.630 -3.848 1.00 0.00 C ATOM 175 OE1 GLU A 24 -8.821 16.498 -3.534 1.00 0.00 O ATOM 176 OE2 GLU A 24 -7.539 15.382 -5.001 1.00 0.00 O ATOM 0 H GLU A 24 -3.850 14.130 -1.387 1.00 0.00 H new ATOM 0 HA GLU A 24 -5.104 15.053 -3.908 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -5.968 15.389 -1.050 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -6.256 16.698 -2.178 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.014 13.876 -2.973 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.056 14.761 -1.876 1.00 0.00 H new ATOM 177 N SER A 25 -2.642 16.091 -2.290 1.00 0.00 N ATOM 178 CA SER A 25 -1.581 17.080 -2.201 1.00 0.00 C ATOM 179 C SER A 25 -1.121 17.484 -3.602 1.00 0.00 C ATOM 180 O SER A 25 -0.648 18.602 -3.804 1.00 0.00 O ATOM 181 CB SER A 25 -0.399 16.548 -1.385 1.00 0.00 C ATOM 182 OG SER A 25 0.168 15.379 -1.970 1.00 0.00 O ATOM 0 H SER A 25 -2.410 15.180 -1.893 1.00 0.00 H new ATOM 0 HA SER A 25 -1.975 17.958 -1.689 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.365 17.321 -1.306 1.00 0.00 H new ATOM 0 HB3 SER A 25 -0.730 16.322 -0.371 1.00 0.00 H new ATOM 0 HG SER A 25 0.920 15.071 -1.422 1.00 0.00 H new ATOM 183 N LEU A 26 -1.277 16.556 -4.532 1.00 0.00 N ATOM 184 CA LEU A 26 -0.885 16.801 -5.908 1.00 0.00 C ATOM 185 C LEU A 26 -1.708 15.906 -6.838 1.00 0.00 C ATOM 186 O LEU A 26 -1.295 15.625 -7.962 1.00 0.00 O ATOM 187 CB LEU A 26 0.627 16.632 -6.073 1.00 0.00 C ATOM 188 CG LEU A 26 1.403 17.888 -6.474 1.00 0.00 C ATOM 189 CD1 LEU A 26 2.911 17.652 -6.388 1.00 0.00 C ATOM 190 CD2 LEU A 26 0.978 18.376 -7.861 1.00 0.00 C ATOM 0 H LEU A 26 -1.670 15.631 -4.359 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.100 17.833 -6.186 1.00 0.00 H new ATOM 0 HB2 LEU A 26 1.036 16.261 -5.133 1.00 0.00 H new ATOM 0 HB3 LEU A 26 0.807 15.863 -6.824 1.00 0.00 H new ATOM 0 HG LEU A 26 1.160 18.680 -5.765 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.439 18.561 -6.678 1.00 0.00 H new ATOM 0 HD12 LEU A 26 3.180 17.387 -5.365 1.00 0.00 H new ATOM 0 HD13 LEU A 26 3.191 16.840 -7.059 1.00 0.00 H new ATOM 0 HD21 LEU A 26 1.545 19.270 -8.122 1.00 0.00 H new ATOM 0 HD22 LEU A 26 1.173 17.596 -8.597 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.086 18.611 -7.854 1.00 0.00 H new ATOM 191 N ASP A 27 -2.859 15.484 -6.335 1.00 0.00 N ATOM 192 CA ASP A 27 -3.743 14.626 -7.102 1.00 0.00 C ATOM 193 C ASP A 27 -3.017 13.323 -7.440 1.00 0.00 C ATOM 194 O ASP A 27 -3.299 12.696 -8.461 1.00 0.00 O ATOM 195 CB ASP A 27 -4.150 15.294 -8.419 1.00 0.00 C ATOM 196 CG ASP A 27 -5.651 15.282 -8.713 1.00 0.00 C ATOM 197 OD1 ASP A 27 -6.422 16.064 -8.136 1.00 0.00 O ATOM 198 OD2 ASP A 27 -6.029 14.412 -9.587 1.00 0.00 O ATOM 0 H ASP A 27 -3.199 15.722 -5.403 1.00 0.00 H new ATOM 0 HA ASP A 27 -4.633 14.435 -6.502 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.806 16.328 -8.406 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.631 14.796 -9.238 1.00 0.00 H new ATOM 199 N SER A 28 -2.096 12.951 -6.563 1.00 0.00 N ATOM 200 CA SER A 28 -1.328 11.733 -6.754 1.00 0.00 C ATOM 201 C SER A 28 -2.009 10.567 -6.037 1.00 0.00 C ATOM 202 O SER A 28 -2.831 10.775 -5.146 1.00 0.00 O ATOM 203 CB SER A 28 0.106 11.902 -6.249 1.00 0.00 C ATOM 204 OG SER A 28 0.843 10.684 -6.313 1.00 0.00 O ATOM 0 H SER A 28 -1.864 13.473 -5.718 1.00 0.00 H new ATOM 0 HA SER A 28 -1.286 11.519 -7.822 1.00 0.00 H new ATOM 0 HB2 SER A 28 0.612 12.663 -6.843 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.088 12.261 -5.220 1.00 0.00 H new ATOM 0 HG SER A 28 1.754 10.835 -5.983 1.00 0.00 H new ATOM 205 N TYR A 29 -1.642 9.364 -6.451 1.00 0.00 N ATOM 206 CA TYR A 29 -2.207 8.163 -5.860 1.00 0.00 C ATOM 207 C TYR A 29 -1.160 7.411 -5.036 1.00 0.00 C ATOM 208 O TYR A 29 -0.009 7.289 -5.452 1.00 0.00 O ATOM 209 CB TYR A 29 -2.646 7.282 -7.031 1.00 0.00 C ATOM 210 CG TYR A 29 -4.020 7.642 -7.600 1.00 0.00 C ATOM 211 CD1 TYR A 29 -4.137 8.656 -8.530 1.00 0.00 C ATOM 212 CD2 TYR A 29 -5.141 6.952 -7.186 1.00 0.00 C ATOM 213 CE1 TYR A 29 -5.430 8.996 -9.065 1.00 0.00 C ATOM 214 CE2 TYR A 29 -6.434 7.293 -7.722 1.00 0.00 C ATOM 215 CZ TYR A 29 -6.514 8.296 -8.636 1.00 0.00 C ATOM 216 OH TYR A 29 -7.736 8.617 -9.141 1.00 0.00 O ATOM 0 H TYR A 29 -0.959 9.195 -7.190 1.00 0.00 H new ATOM 0 HA TYR A 29 -3.033 8.416 -5.195 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.904 7.356 -7.826 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.660 6.242 -6.704 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.259 9.194 -8.856 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.049 6.157 -6.461 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.536 9.789 -9.790 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.320 6.763 -7.405 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.643 9.354 -9.780 1.00 0.00 H new ATOM 217 N THR A 30 -1.597 6.926 -3.883 1.00 0.00 N ATOM 218 CA THR A 30 -0.711 6.191 -2.997 1.00 0.00 C ATOM 219 C THR A 30 -1.355 4.868 -2.577 1.00 0.00 C ATOM 220 O THR A 30 -2.348 4.441 -3.167 1.00 0.00 O ATOM 221 CB THR A 30 -0.362 7.098 -1.817 1.00 0.00 C ATOM 222 OG1 THR A 30 0.650 6.380 -1.114 1.00 0.00 O ATOM 223 CG2 THR A 30 -1.506 7.212 -0.808 1.00 0.00 C ATOM 0 H THR A 30 -2.553 7.028 -3.542 1.00 0.00 H new ATOM 0 HA THR A 30 0.216 5.920 -3.501 1.00 0.00 H new ATOM 0 HB THR A 30 -0.103 8.090 -2.186 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.936 6.898 -0.333 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.206 7.867 0.010 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.386 7.626 -1.301 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.743 6.224 -0.413 1.00 0.00 H new ATOM 224 N CYS A 31 -0.765 4.255 -1.562 1.00 0.00 N ATOM 225 CA CYS A 31 -1.269 2.989 -1.057 1.00 0.00 C ATOM 226 C CYS A 31 -0.723 2.785 0.359 1.00 0.00 C ATOM 227 O CYS A 31 0.488 2.805 0.570 1.00 0.00 O ATOM 228 CB CYS A 31 -0.905 1.826 -1.981 1.00 0.00 C ATOM 229 SG CYS A 31 -2.292 0.703 -2.383 1.00 0.00 S ATOM 0 H CYS A 31 0.058 4.611 -1.075 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.358 3.015 -1.026 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.502 2.230 -2.910 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.109 1.245 -1.515 1.00 0.00 H new ATOM 0 HG CYS A 31 -2.617 0.020 -1.326 1.00 0.00 H new ATOM 230 N ASN A 32 -1.644 2.595 1.292 1.00 0.00 N ATOM 231 CA ASN A 32 -1.272 2.387 2.680 1.00 0.00 C ATOM 232 C ASN A 32 -0.983 0.903 2.912 1.00 0.00 C ATOM 233 O ASN A 32 -1.867 0.152 3.321 1.00 0.00 O ATOM 234 CB ASN A 32 -2.403 2.802 3.622 1.00 0.00 C ATOM 235 CG ASN A 32 -3.745 2.242 3.146 1.00 0.00 C ATOM 236 OD1 ASN A 32 -3.819 1.241 2.453 1.00 0.00 O ATOM 237 ND2 ASN A 32 -4.799 2.943 3.553 1.00 0.00 N ATOM 0 H ASN A 32 -2.648 2.581 1.113 1.00 0.00 H new ATOM 0 HA ASN A 32 -0.390 2.994 2.886 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -2.192 2.444 4.630 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -2.457 3.889 3.675 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.739 2.651 3.286 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.667 3.772 4.132 1.00 0.00 H new ATOM 238 N CYS A 33 0.256 0.525 2.636 1.00 0.00 N ATOM 239 CA CYS A 33 0.673 -0.856 2.808 1.00 0.00 C ATOM 240 C CYS A 33 0.590 -1.202 4.297 1.00 0.00 C ATOM 241 O CYS A 33 -0.091 -0.518 5.060 1.00 0.00 O ATOM 242 CB CYS A 33 2.072 -1.101 2.242 1.00 0.00 C ATOM 243 SG CYS A 33 2.262 -2.664 1.310 1.00 0.00 S ATOM 0 H CYS A 33 0.985 1.151 2.294 1.00 0.00 H new ATOM 0 HA CYS A 33 0.007 -1.511 2.246 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.334 -0.270 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.787 -1.096 3.065 1.00 0.00 H new ATOM 0 HG CYS A 33 1.093 -3.198 1.115 1.00 0.00 H new ATOM 244 N VAL A 34 1.295 -2.262 4.667 1.00 0.00 N ATOM 245 CA VAL A 34 1.310 -2.705 6.049 1.00 0.00 C ATOM 246 C VAL A 34 2.721 -3.168 6.416 1.00 0.00 C ATOM 247 O VAL A 34 3.663 -2.965 5.653 1.00 0.00 O ATOM 248 CB VAL A 34 0.250 -3.787 6.263 1.00 0.00 C ATOM 249 CG1 VAL A 34 -1.112 -3.167 6.582 1.00 0.00 C ATOM 250 CG2 VAL A 34 0.159 -4.713 5.049 1.00 0.00 C ATOM 0 H VAL A 34 1.860 -2.826 4.032 1.00 0.00 H new ATOM 0 HA VAL A 34 1.054 -1.883 6.717 1.00 0.00 H new ATOM 0 HB VAL A 34 0.554 -4.387 7.121 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.847 -3.959 6.729 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -1.036 -2.569 7.490 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.425 -2.531 5.754 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -0.602 -5.473 5.227 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.109 -4.131 4.167 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.123 -5.196 4.886 1.00 0.00 H new ATOM 251 N ILE A 35 2.822 -3.782 7.586 1.00 0.00 N ATOM 252 CA ILE A 35 4.102 -4.276 8.063 1.00 0.00 C ATOM 253 C ILE A 35 4.658 -5.292 7.063 1.00 0.00 C ATOM 254 O ILE A 35 3.896 -5.974 6.378 1.00 0.00 O ATOM 255 CB ILE A 35 3.968 -4.824 9.485 1.00 0.00 C ATOM 256 CG1 ILE A 35 2.962 -4.004 10.296 1.00 0.00 C ATOM 257 CG2 ILE A 35 5.333 -4.901 10.174 1.00 0.00 C ATOM 258 CD1 ILE A 35 3.258 -4.098 11.794 1.00 0.00 C ATOM 0 H ILE A 35 2.038 -3.948 8.217 1.00 0.00 H new ATOM 0 HA ILE A 35 4.824 -3.462 8.126 1.00 0.00 H new ATOM 0 HB ILE A 35 3.580 -5.841 9.424 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.998 -2.962 9.979 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.952 -4.363 10.098 1.00 0.00 H new ATOM 0 HG21 ILE A 35 5.209 -5.294 11.183 1.00 0.00 H new ATOM 0 HG22 ILE A 35 5.990 -5.560 9.606 1.00 0.00 H new ATOM 0 HG23 ILE A 35 5.772 -3.905 10.224 1.00 0.00 H new ATOM 0 HD11 ILE A 35 2.528 -3.506 12.347 1.00 0.00 H new ATOM 0 HD12 ILE A 35 3.197 -5.139 12.112 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.260 -3.716 11.992 1.00 0.00 H new ATOM 259 N GLY A 36 5.979 -5.361 7.011 1.00 0.00 N ATOM 260 CA GLY A 36 6.645 -6.283 6.105 1.00 0.00 C ATOM 261 C GLY A 36 6.014 -6.234 4.712 1.00 0.00 C ATOM 262 O GLY A 36 6.102 -7.199 3.953 1.00 0.00 O ATOM 0 H GLY A 36 6.607 -4.794 7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.703 -6.032 6.038 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.583 -7.297 6.501 1.00 0.00 H new ATOM 263 N TYR A 37 5.391 -5.102 4.418 1.00 0.00 N ATOM 264 CA TYR A 37 4.746 -4.915 3.130 1.00 0.00 C ATOM 265 C TYR A 37 4.763 -3.443 2.716 1.00 0.00 C ATOM 266 O TYR A 37 4.199 -2.595 3.405 1.00 0.00 O ATOM 267 CB TYR A 37 3.296 -5.364 3.317 1.00 0.00 C ATOM 268 CG TYR A 37 3.064 -6.853 3.045 1.00 0.00 C ATOM 269 CD1 TYR A 37 3.032 -7.319 1.747 1.00 0.00 C ATOM 270 CD2 TYR A 37 2.889 -7.726 4.098 1.00 0.00 C ATOM 271 CE1 TYR A 37 2.814 -8.720 1.493 1.00 0.00 C ATOM 272 CE2 TYR A 37 2.671 -9.126 3.842 1.00 0.00 C ATOM 273 CZ TYR A 37 2.644 -9.554 2.552 1.00 0.00 C ATOM 274 OH TYR A 37 2.439 -10.876 2.312 1.00 0.00 O ATOM 0 H TYR A 37 5.319 -4.305 5.050 1.00 0.00 H new ATOM 0 HA TYR A 37 5.263 -5.482 2.356 1.00 0.00 H new ATOM 0 HB2 TYR A 37 2.986 -5.139 4.337 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.658 -4.780 2.654 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.170 -6.635 0.923 1.00 0.00 H new ATOM 0 HD2 TYR A 37 2.915 -7.360 5.114 1.00 0.00 H new ATOM 0 HE1 TYR A 37 2.786 -9.099 0.482 1.00 0.00 H new ATOM 0 HE2 TYR A 37 2.532 -9.821 4.657 1.00 0.00 H new ATOM 0 HH TYR A 37 2.335 -11.351 3.163 1.00 0.00 H new ATOM 275 N SER A 38 5.416 -3.184 1.593 1.00 0.00 N ATOM 276 CA SER A 38 5.514 -1.829 1.080 1.00 0.00 C ATOM 277 C SER A 38 5.954 -1.854 -0.385 1.00 0.00 C ATOM 278 O SER A 38 6.117 -2.925 -0.970 1.00 0.00 O ATOM 279 CB SER A 38 6.489 -0.993 1.912 1.00 0.00 C ATOM 280 OG SER A 38 6.474 0.380 1.533 1.00 0.00 O ATOM 0 H SER A 38 5.883 -3.890 1.024 1.00 0.00 H new ATOM 0 HA SER A 38 4.530 -1.366 1.150 1.00 0.00 H new ATOM 0 HB2 SER A 38 6.232 -1.080 2.968 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.497 -1.390 1.796 1.00 0.00 H new ATOM 0 HG SER A 38 7.108 0.880 2.088 1.00 0.00 H new ATOM 281 N GLY A 39 6.133 -0.664 -0.938 1.00 0.00 N ATOM 282 CA GLY A 39 6.551 -0.537 -2.323 1.00 0.00 C ATOM 283 C GLY A 39 5.413 0.004 -3.191 1.00 0.00 C ATOM 284 O GLY A 39 5.014 -0.633 -4.165 1.00 0.00 O ATOM 0 H GLY A 39 5.996 0.222 -0.451 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.411 0.130 -2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.871 -1.508 -2.701 1.00 0.00 H new ATOM 285 N ASP A 40 4.923 1.174 -2.807 1.00 0.00 N ATOM 286 CA ASP A 40 3.838 1.806 -3.538 1.00 0.00 C ATOM 287 C ASP A 40 2.548 1.015 -3.314 1.00 0.00 C ATOM 288 O ASP A 40 1.566 1.552 -2.802 1.00 0.00 O ATOM 289 CB ASP A 40 4.125 1.827 -5.041 1.00 0.00 C ATOM 290 CG ASP A 40 3.321 2.856 -5.839 1.00 0.00 C ATOM 291 OD1 ASP A 40 2.107 2.704 -6.038 1.00 0.00 O ATOM 292 OD2 ASP A 40 4.003 3.864 -6.269 1.00 0.00 O ATOM 0 H ASP A 40 5.257 1.700 -2.000 1.00 0.00 H new ATOM 0 HA ASP A 40 3.739 2.829 -3.175 1.00 0.00 H new ATOM 0 HB2 ASP A 40 5.187 2.023 -5.190 1.00 0.00 H new ATOM 0 HB3 ASP A 40 3.924 0.836 -5.448 1.00 0.00 H new ATOM 293 N ARG A 41 2.589 -0.249 -3.710 1.00 0.00 N ATOM 294 CA ARG A 41 1.436 -1.119 -3.559 1.00 0.00 C ATOM 295 C ARG A 41 1.603 -2.014 -2.330 1.00 0.00 C ATOM 296 O ARG A 41 0.922 -1.827 -1.323 1.00 0.00 O ATOM 297 CB ARG A 41 1.242 -1.997 -4.798 1.00 0.00 C ATOM 298 CG ARG A 41 1.443 -1.187 -6.080 1.00 0.00 C ATOM 299 CD ARG A 41 0.774 -1.875 -7.272 1.00 0.00 C ATOM 300 NE ARG A 41 1.777 -2.651 -8.035 1.00 0.00 N ATOM 301 CZ ARG A 41 1.583 -3.915 -8.471 1.00 0.00 C ATOM 302 NH1 ARG A 41 1.889 -4.966 -7.683 1.00 0.00 N ATOM 303 NH2 ARG A 41 1.087 -4.106 -9.680 1.00 0.00 N ATOM 0 H ARG A 41 3.404 -0.691 -4.136 1.00 0.00 H new ATOM 0 HA ARG A 41 0.558 -0.486 -3.435 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.948 -2.828 -4.774 1.00 0.00 H new ATOM 0 HB3 ARG A 41 0.241 -2.429 -4.789 1.00 0.00 H new ATOM 0 HG2 ARG A 41 1.028 -0.187 -5.952 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.509 -1.067 -6.276 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -0.020 -2.535 -6.923 1.00 0.00 H new ATOM 0 HD3 ARG A 41 0.309 -1.131 -7.918 1.00 0.00 H new ATOM 0 HE ARG A 41 2.670 -2.204 -8.245 1.00 0.00 H new ATOM 0 HH11 ARG A 41 2.270 -4.810 -6.750 1.00 0.00 H new ATOM 0 HH12 ARG A 41 1.739 -5.917 -8.020 1.00 0.00 H new ATOM 0 HH21 ARG A 41 0.857 -3.306 -10.269 1.00 0.00 H new ATOM 0 HH22 ARG A 41 0.934 -5.054 -10.025 1.00 0.00 H new ATOM 304 N CYS A 42 2.516 -2.967 -2.451 1.00 0.00 N ATOM 305 CA CYS A 42 2.781 -3.892 -1.362 1.00 0.00 C ATOM 306 C CYS A 42 3.410 -5.158 -1.949 1.00 0.00 C ATOM 307 O CYS A 42 3.052 -6.269 -1.560 1.00 0.00 O ATOM 308 CB CYS A 42 1.515 -4.201 -0.559 1.00 0.00 C ATOM 309 SG CYS A 42 1.353 -3.270 1.006 1.00 0.00 S ATOM 0 H CYS A 42 3.081 -3.118 -3.286 1.00 0.00 H new ATOM 0 HA CYS A 42 3.476 -3.437 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.646 -3.990 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.495 -5.267 -0.335 1.00 0.00 H new ATOM 0 HG CYS A 42 2.524 -2.850 1.385 1.00 0.00 H new ATOM 310 N GLN A 43 4.332 -4.948 -2.875 1.00 0.00 N ATOM 311 CA GLN A 43 5.012 -6.058 -3.520 1.00 0.00 C ATOM 312 C GLN A 43 6.268 -6.439 -2.734 1.00 0.00 C ATOM 313 O GLN A 43 6.660 -7.606 -2.710 1.00 0.00 O ATOM 314 CB GLN A 43 5.355 -5.722 -4.973 1.00 0.00 C ATOM 315 CG GLN A 43 4.148 -5.124 -5.697 1.00 0.00 C ATOM 316 CD GLN A 43 4.585 -4.051 -6.697 1.00 0.00 C ATOM 317 OE1 GLN A 43 4.318 -4.127 -7.885 1.00 0.00 O ATOM 318 NE2 GLN A 43 5.268 -3.050 -6.150 1.00 0.00 N ATOM 0 H GLN A 43 4.625 -4.025 -3.195 1.00 0.00 H new ATOM 0 HA GLN A 43 4.339 -6.915 -3.530 1.00 0.00 H new ATOM 0 HB2 GLN A 43 6.186 -5.017 -5.001 1.00 0.00 H new ATOM 0 HB3 GLN A 43 5.684 -6.623 -5.490 1.00 0.00 H new ATOM 0 HG2 GLN A 43 3.605 -5.912 -6.218 1.00 0.00 H new ATOM 0 HG3 GLN A 43 3.461 -4.691 -4.970 1.00 0.00 H new ATOM 0 HE21 GLN A 43 5.457 -3.049 -5.148 1.00 0.00 H new ATOM 0 HE22 GLN A 43 5.603 -2.283 -6.733 1.00 0.00 H new ATOM 319 N THR A 44 6.866 -5.434 -2.110 1.00 0.00 N ATOM 320 CA THR A 44 8.069 -5.650 -1.325 1.00 0.00 C ATOM 321 C THR A 44 7.712 -6.175 0.065 1.00 0.00 C ATOM 322 O THR A 44 7.377 -5.400 0.961 1.00 0.00 O ATOM 323 CB THR A 44 8.854 -4.337 -1.296 1.00 0.00 C ATOM 324 OG1 THR A 44 9.382 -4.216 -2.613 1.00 0.00 O ATOM 325 CG2 THR A 44 10.095 -4.416 -0.402 1.00 0.00 C ATOM 0 H THR A 44 6.539 -4.468 -2.133 1.00 0.00 H new ATOM 0 HA THR A 44 8.702 -6.416 -1.773 1.00 0.00 H new ATOM 0 HB THR A 44 8.204 -3.535 -0.946 1.00 0.00 H new ATOM 0 HG1 THR A 44 9.904 -3.389 -2.681 1.00 0.00 H new ATOM 0 HG21 THR A 44 10.616 -3.459 -0.417 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.794 -4.649 0.619 1.00 0.00 H new ATOM 0 HG23 THR A 44 10.760 -5.197 -0.771 1.00 0.00 H new ATOM 326 N ARG A 45 7.795 -7.490 0.206 1.00 0.00 N ATOM 327 CA ARG A 45 7.484 -8.130 1.472 1.00 0.00 C ATOM 328 C ARG A 45 8.683 -8.043 2.420 1.00 0.00 C ATOM 329 O ARG A 45 9.546 -8.918 2.415 1.00 0.00 O ATOM 330 CB ARG A 45 7.107 -9.599 1.272 1.00 0.00 C ATOM 331 CG ARG A 45 5.730 -9.897 1.866 1.00 0.00 C ATOM 332 CD ARG A 45 5.530 -11.402 2.059 1.00 0.00 C ATOM 333 NE ARG A 45 6.486 -11.915 3.066 1.00 0.00 N ATOM 334 CZ ARG A 45 6.208 -12.032 4.382 1.00 0.00 C ATOM 335 NH1 ARG A 45 6.417 -10.995 5.221 1.00 0.00 N ATOM 336 NH2 ARG A 45 5.728 -13.176 4.835 1.00 0.00 N ATOM 0 H ARG A 45 8.074 -8.130 -0.537 1.00 0.00 H new ATOM 0 HA ARG A 45 6.633 -7.605 1.906 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.107 -9.837 0.208 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.855 -10.237 1.741 1.00 0.00 H new ATOM 0 HG2 ARG A 45 5.625 -9.387 2.823 1.00 0.00 H new ATOM 0 HG3 ARG A 45 4.954 -9.505 1.209 1.00 0.00 H new ATOM 0 HD2 ARG A 45 4.508 -11.603 2.380 1.00 0.00 H new ATOM 0 HD3 ARG A 45 5.674 -11.921 1.111 1.00 0.00 H new ATOM 0 HE ARG A 45 7.412 -12.198 2.746 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.787 -10.115 4.862 1.00 0.00 H new ATOM 0 HH12 ARG A 45 6.204 -11.091 6.214 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.573 -13.954 4.194 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.512 -13.282 5.826 1.00 0.00 H new