USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 433 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 16 CYS SG : rot 61:sc= 0.403 USER MOD Set 1.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ -164:sc= -0.0287 (180deg=-0.355) USER MOD Single : A 5 ASN : amide:sc= -1.67 X(o=-1.7,f=-1.5) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 54:sc= 0.0634 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= -0.0118 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 33 CYS SG : rot 180:sc= 0.183 USER MOD Single : A 35 SER OG : rot 43:sc= 0.645 USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=-0.023) USER MOD Single : A 38 GLN : amide:sc= -0.0188 X(o=-0.019,f=0) USER MOD Single : A 39 HIS : no HD1:sc= -0.213 X(o=-0.21,f=-0.41) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc=-0.00575 K(o=-0.0058,f=-1.4) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 78:sc= 0.549 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 54 GLN : amide:sc= -0.501 X(o=-0.5,f=-0.13) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 63 HIS : no HD1:sc= -0.0106 X(o=-0.011,f=-0.0027) USER MOD Single : A 64 HIS : no HD1:sc= -0.451 X(o=-0.45,f=-0.22) USER MOD Single : A 65 HIS : no HD1:sc= -0.0539 X(o=-0.054,f=0) USER MOD Single : A 66 HIS : no HD1:sc= -0.223 X(o=-0.22,f=-0.42) USER MOD Single : A 67 HIS : no HD1:sc= 0.0028 X(o=0.0028,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 17.824 -6.267 -1.680 1.00 0.00 N ATOM 2 CA VAL A 1 18.808 -5.656 -2.611 1.00 0.00 C ATOM 3 C VAL A 1 19.590 -4.537 -1.925 1.00 0.00 C ATOM 4 O VAL A 1 19.000 -3.632 -1.335 1.00 0.00 O ATOM 5 CB VAL A 1 18.113 -5.090 -3.865 1.00 0.00 C ATOM 6 CG1 VAL A 1 19.111 -4.368 -4.758 1.00 0.00 C ATOM 7 CG2 VAL A 1 17.411 -6.201 -4.631 1.00 0.00 C ATOM 0 H1 VAL A 1 17.504 -7.179 -2.063 1.00 0.00 H new ATOM 0 H2 VAL A 1 18.271 -6.419 -0.753 1.00 0.00 H new ATOM 0 H3 VAL A 1 17.008 -5.631 -1.571 1.00 0.00 H new ATOM 0 HA VAL A 1 19.497 -6.445 -2.911 1.00 0.00 H new ATOM 0 HB VAL A 1 17.364 -4.367 -3.543 1.00 0.00 H new ATOM 0 HG11 VAL A 1 18.597 -3.977 -5.636 1.00 0.00 H new ATOM 0 HG12 VAL A 1 19.564 -3.544 -4.206 1.00 0.00 H new ATOM 0 HG13 VAL A 1 19.888 -5.064 -5.072 1.00 0.00 H new ATOM 0 HG21 VAL A 1 16.926 -5.784 -5.513 1.00 0.00 H new ATOM 0 HG22 VAL A 1 18.142 -6.949 -4.938 1.00 0.00 H new ATOM 0 HG23 VAL A 1 16.662 -6.667 -3.991 1.00 0.00 H new ATOM 17 N PRO A 2 20.936 -4.582 -1.992 1.00 0.00 N ATOM 18 CA PRO A 2 21.792 -3.564 -1.372 1.00 0.00 C ATOM 19 C PRO A 2 21.467 -2.157 -1.862 1.00 0.00 C ATOM 20 O PRO A 2 21.429 -1.900 -3.065 1.00 0.00 O ATOM 21 CB PRO A 2 23.205 -3.968 -1.804 1.00 0.00 C ATOM 22 CG PRO A 2 23.107 -5.420 -2.116 1.00 0.00 C ATOM 23 CD PRO A 2 21.727 -5.625 -2.672 1.00 0.00 C ATOM 0 HA PRO A 2 21.659 -3.527 -0.291 1.00 0.00 H new ATOM 0 HB2 PRO A 2 23.531 -3.398 -2.674 1.00 0.00 H new ATOM 0 HB3 PRO A 2 23.929 -3.782 -1.011 1.00 0.00 H new ATOM 0 HG2 PRO A 2 23.868 -5.717 -2.838 1.00 0.00 H new ATOM 0 HG3 PRO A 2 23.262 -6.024 -1.222 1.00 0.00 H new ATOM 0 HD2 PRO A 2 21.707 -5.505 -3.755 1.00 0.00 H new ATOM 0 HD3 PRO A 2 21.349 -6.624 -2.455 1.00 0.00 H new ATOM 31 N CYS A 3 21.233 -1.248 -0.919 1.00 0.00 N ATOM 32 CA CYS A 3 20.911 0.136 -1.250 1.00 0.00 C ATOM 33 C CYS A 3 21.923 1.093 -0.627 1.00 0.00 C ATOM 34 O CYS A 3 21.557 2.145 -0.103 1.00 0.00 O ATOM 35 CB CYS A 3 19.499 0.479 -0.769 1.00 0.00 C ATOM 36 SG CYS A 3 18.180 -0.469 -1.594 1.00 0.00 S ATOM 0 H CYS A 3 21.261 -1.446 0.081 1.00 0.00 H new ATOM 0 HA CYS A 3 20.955 0.247 -2.333 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.440 0.303 0.305 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.321 1.543 -0.928 1.00 0.00 H new ATOM 41 N ASP A 4 23.199 0.719 -0.688 1.00 0.00 N ATOM 42 CA ASP A 4 24.265 1.542 -0.129 1.00 0.00 C ATOM 43 C ASP A 4 24.558 2.738 -1.028 1.00 0.00 C ATOM 44 O ASP A 4 24.977 3.795 -0.555 1.00 0.00 O ATOM 45 CB ASP A 4 25.535 0.709 0.062 1.00 0.00 C ATOM 46 CG ASP A 4 25.234 -0.727 0.443 1.00 0.00 C ATOM 47 OD1 ASP A 4 24.987 -1.543 -0.468 1.00 0.00 O ATOM 48 OD2 ASP A 4 25.242 -1.034 1.654 1.00 0.00 O ATOM 0 H ASP A 4 23.518 -0.149 -1.119 1.00 0.00 H new ATOM 0 HA ASP A 4 23.933 1.913 0.841 1.00 0.00 H new ATOM 0 HB2 ASP A 4 26.117 0.723 -0.859 1.00 0.00 H new ATOM 0 HB3 ASP A 4 26.152 1.165 0.836 1.00 0.00 H new ATOM 53 N ASN A 5 24.335 2.565 -2.326 1.00 0.00 N ATOM 54 CA ASN A 5 24.575 3.630 -3.293 1.00 0.00 C ATOM 55 C ASN A 5 23.646 3.493 -4.494 1.00 0.00 C ATOM 56 O ASN A 5 23.652 4.334 -5.394 1.00 0.00 O ATOM 57 CB ASN A 5 26.033 3.612 -3.756 1.00 0.00 C ATOM 58 CG ASN A 5 26.314 2.503 -4.752 1.00 0.00 C ATOM 59 OD1 ASN A 5 26.450 2.749 -5.950 1.00 0.00 O ATOM 60 ND2 ASN A 5 26.401 1.272 -4.261 1.00 0.00 N ATOM 0 H ASN A 5 23.988 1.697 -2.733 1.00 0.00 H new ATOM 0 HA ASN A 5 24.370 4.582 -2.804 1.00 0.00 H new ATOM 0 HB2 ASN A 5 26.279 4.573 -4.208 1.00 0.00 H new ATOM 0 HB3 ASN A 5 26.684 3.492 -2.890 1.00 0.00 H new ATOM 0 HD21 ASN A 5 26.587 0.486 -4.884 1.00 0.00 H new ATOM 0 HD22 ASN A 5 26.282 1.112 -3.261 1.00 0.00 H new ATOM 67 N VAL A 6 22.850 2.429 -4.504 1.00 0.00 N ATOM 68 CA VAL A 6 21.915 2.183 -5.595 1.00 0.00 C ATOM 69 C VAL A 6 20.709 1.380 -5.118 1.00 0.00 C ATOM 70 O VAL A 6 20.821 0.190 -4.822 1.00 0.00 O ATOM 71 CB VAL A 6 22.586 1.427 -6.760 1.00 0.00 C ATOM 72 CG1 VAL A 6 23.101 2.404 -7.804 1.00 0.00 C ATOM 73 CG2 VAL A 6 23.710 0.538 -6.249 1.00 0.00 C ATOM 0 H VAL A 6 22.834 1.723 -3.768 1.00 0.00 H new ATOM 0 HA VAL A 6 21.586 3.160 -5.948 1.00 0.00 H new ATOM 0 HB VAL A 6 21.838 0.789 -7.230 1.00 0.00 H new ATOM 0 HG11 VAL A 6 23.571 1.852 -8.618 1.00 0.00 H new ATOM 0 HG12 VAL A 6 22.269 2.990 -8.195 1.00 0.00 H new ATOM 0 HG13 VAL A 6 23.832 3.071 -7.348 1.00 0.00 H new ATOM 0 HG21 VAL A 6 24.169 0.014 -7.087 1.00 0.00 H new ATOM 0 HG22 VAL A 6 24.460 1.151 -5.749 1.00 0.00 H new ATOM 0 HG23 VAL A 6 23.307 -0.189 -5.544 1.00 0.00 H new ATOM 83 N SER A 7 19.556 2.037 -5.052 1.00 0.00 N ATOM 84 CA SER A 7 18.327 1.384 -4.617 1.00 0.00 C ATOM 85 C SER A 7 17.541 0.861 -5.815 1.00 0.00 C ATOM 86 O SER A 7 16.931 1.635 -6.554 1.00 0.00 O ATOM 87 CB SER A 7 17.464 2.356 -3.812 1.00 0.00 C ATOM 88 OG SER A 7 18.208 3.498 -3.422 1.00 0.00 O ATOM 0 H SER A 7 19.447 3.022 -5.294 1.00 0.00 H new ATOM 0 HA SER A 7 18.597 0.540 -3.982 1.00 0.00 H new ATOM 0 HB2 SER A 7 16.605 2.664 -4.408 1.00 0.00 H new ATOM 0 HB3 SER A 7 17.074 1.853 -2.927 1.00 0.00 H new ATOM 0 HG SER A 7 17.633 4.104 -2.910 1.00 0.00 H new ATOM 94 N SER A 8 17.563 -0.455 -6.006 1.00 0.00 N ATOM 95 CA SER A 8 16.853 -1.076 -7.119 1.00 0.00 C ATOM 96 C SER A 8 16.329 -2.458 -6.739 1.00 0.00 C ATOM 97 O SER A 8 16.975 -3.473 -7.005 1.00 0.00 O ATOM 98 CB SER A 8 17.772 -1.182 -8.338 1.00 0.00 C ATOM 99 OG SER A 8 19.056 -1.660 -7.969 1.00 0.00 O ATOM 0 H SER A 8 18.064 -1.110 -5.406 1.00 0.00 H new ATOM 0 HA SER A 8 15.999 -0.445 -7.366 1.00 0.00 H new ATOM 0 HB2 SER A 8 17.329 -1.852 -9.074 1.00 0.00 H new ATOM 0 HB3 SER A 8 17.867 -0.205 -8.812 1.00 0.00 H new ATOM 0 HG SER A 8 18.963 -2.505 -7.482 1.00 0.00 H new ATOM 105 N CYS A 9 15.152 -2.490 -6.122 1.00 0.00 N ATOM 106 CA CYS A 9 14.537 -3.747 -5.711 1.00 0.00 C ATOM 107 C CYS A 9 13.599 -4.274 -6.798 1.00 0.00 C ATOM 108 O CYS A 9 12.890 -3.500 -7.441 1.00 0.00 O ATOM 109 CB CYS A 9 13.766 -3.557 -4.403 1.00 0.00 C ATOM 110 SG CYS A 9 14.039 -4.880 -3.180 1.00 0.00 S ATOM 0 H CYS A 9 14.605 -1.659 -5.896 1.00 0.00 H new ATOM 0 HA CYS A 9 15.330 -4.478 -5.554 1.00 0.00 H new ATOM 0 HB2 CYS A 9 14.052 -2.603 -3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 9 12.701 -3.498 -4.627 1.00 0.00 H new ATOM 115 N PRO A 10 13.586 -5.601 -7.022 1.00 0.00 N ATOM 116 CA PRO A 10 12.742 -6.231 -8.033 1.00 0.00 C ATOM 117 C PRO A 10 11.333 -6.508 -7.518 1.00 0.00 C ATOM 118 O PRO A 10 11.026 -6.249 -6.354 1.00 0.00 O ATOM 119 CB PRO A 10 13.465 -7.555 -8.336 1.00 0.00 C ATOM 120 CG PRO A 10 14.632 -7.629 -7.393 1.00 0.00 C ATOM 121 CD PRO A 10 14.394 -6.600 -6.323 1.00 0.00 C ATOM 0 HA PRO A 10 12.612 -5.591 -8.906 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.796 -8.404 -8.193 1.00 0.00 H new ATOM 0 HB3 PRO A 10 13.801 -7.585 -9.372 1.00 0.00 H new ATOM 0 HG2 PRO A 10 14.715 -8.625 -6.959 1.00 0.00 H new ATOM 0 HG3 PRO A 10 15.566 -7.431 -7.918 1.00 0.00 H new ATOM 0 HD2 PRO A 10 13.868 -7.020 -5.465 1.00 0.00 H new ATOM 0 HD3 PRO A 10 15.327 -6.179 -5.950 1.00 0.00 H new ATOM 129 N SER A 11 10.484 -7.037 -8.395 1.00 0.00 N ATOM 130 CA SER A 11 9.103 -7.355 -8.037 1.00 0.00 C ATOM 131 C SER A 11 8.364 -6.118 -7.537 1.00 0.00 C ATOM 132 O SER A 11 7.476 -6.216 -6.688 1.00 0.00 O ATOM 133 CB SER A 11 9.068 -8.452 -6.971 1.00 0.00 C ATOM 134 OG SER A 11 8.617 -9.680 -7.515 1.00 0.00 O ATOM 0 H SER A 11 10.728 -7.255 -9.361 1.00 0.00 H new ATOM 0 HA SER A 11 8.599 -7.714 -8.935 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.064 -8.583 -6.547 1.00 0.00 H new ATOM 0 HB3 SER A 11 8.411 -8.149 -6.155 1.00 0.00 H new ATOM 0 HG SER A 11 8.606 -10.364 -6.813 1.00 0.00 H new ATOM 140 N SER A 12 8.734 -4.955 -8.070 1.00 0.00 N ATOM 141 CA SER A 12 8.105 -3.695 -7.680 1.00 0.00 C ATOM 142 C SER A 12 8.159 -3.501 -6.168 1.00 0.00 C ATOM 143 O SER A 12 7.215 -2.992 -5.563 1.00 0.00 O ATOM 144 CB SER A 12 6.653 -3.654 -8.161 1.00 0.00 C ATOM 145 OG SER A 12 6.561 -3.109 -9.465 1.00 0.00 O ATOM 0 H SER A 12 9.466 -4.859 -8.773 1.00 0.00 H new ATOM 0 HA SER A 12 8.659 -2.883 -8.150 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.236 -4.661 -8.155 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.055 -3.058 -7.472 1.00 0.00 H new ATOM 0 HG SER A 12 5.623 -3.096 -9.749 1.00 0.00 H new ATOM 151 N ASP A 13 9.270 -3.912 -5.564 1.00 0.00 N ATOM 152 CA ASP A 13 9.447 -3.786 -4.121 1.00 0.00 C ATOM 153 C ASP A 13 9.987 -2.407 -3.754 1.00 0.00 C ATOM 154 O ASP A 13 10.159 -1.546 -4.618 1.00 0.00 O ATOM 155 CB ASP A 13 10.395 -4.870 -3.607 1.00 0.00 C ATOM 156 CG ASP A 13 9.722 -5.816 -2.630 1.00 0.00 C ATOM 157 OD1 ASP A 13 8.475 -5.883 -2.630 1.00 0.00 O ATOM 158 OD2 ASP A 13 10.443 -6.490 -1.865 1.00 0.00 O ATOM 0 H ASP A 13 10.060 -4.335 -6.051 1.00 0.00 H new ATOM 0 HA ASP A 13 8.472 -3.910 -3.650 1.00 0.00 H new ATOM 0 HB2 ASP A 13 10.782 -5.440 -4.452 1.00 0.00 H new ATOM 0 HB3 ASP A 13 11.250 -4.400 -3.122 1.00 0.00 H new ATOM 163 N THR A 14 10.255 -2.209 -2.468 1.00 0.00 N ATOM 164 CA THR A 14 10.778 -0.938 -1.978 1.00 0.00 C ATOM 165 C THR A 14 11.925 -1.165 -0.998 1.00 0.00 C ATOM 166 O THR A 14 11.958 -2.173 -0.292 1.00 0.00 O ATOM 167 CB THR A 14 9.682 -0.104 -1.287 1.00 0.00 C ATOM 168 OG1 THR A 14 10.277 0.860 -0.410 1.00 0.00 O ATOM 169 CG2 THR A 14 8.735 -0.996 -0.495 1.00 0.00 C ATOM 0 H THR A 14 10.118 -2.914 -1.744 1.00 0.00 H new ATOM 0 HA THR A 14 11.143 -0.388 -2.845 1.00 0.00 H new ATOM 0 HB THR A 14 9.111 0.410 -2.060 1.00 0.00 H new ATOM 0 HG1 THR A 14 9.573 1.386 0.023 1.00 0.00 H new ATOM 0 HG21 THR A 14 7.971 -0.382 -0.017 1.00 0.00 H new ATOM 0 HG22 THR A 14 8.259 -1.709 -1.168 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.296 -1.536 0.268 1.00 0.00 H new ATOM 177 N CYS A 15 12.863 -0.224 -0.960 1.00 0.00 N ATOM 178 CA CYS A 15 14.010 -0.328 -0.063 1.00 0.00 C ATOM 179 C CYS A 15 13.828 0.560 1.162 1.00 0.00 C ATOM 180 O CYS A 15 13.410 1.713 1.049 1.00 0.00 O ATOM 181 CB CYS A 15 15.297 0.053 -0.798 1.00 0.00 C ATOM 182 SG CYS A 15 16.796 -0.743 -0.133 1.00 0.00 S ATOM 0 H CYS A 15 12.852 0.617 -1.538 1.00 0.00 H new ATOM 0 HA CYS A 15 14.084 -1.363 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 15 15.194 -0.212 -1.850 1.00 0.00 H new ATOM 0 HB3 CYS A 15 15.422 1.135 -0.753 1.00 0.00 H new ATOM 187 N CYS A 16 14.145 0.015 2.333 1.00 0.00 N ATOM 188 CA CYS A 16 14.019 0.755 3.583 1.00 0.00 C ATOM 189 C CYS A 16 15.244 0.538 4.466 1.00 0.00 C ATOM 190 O CYS A 16 15.933 -0.475 4.350 1.00 0.00 O ATOM 191 CB CYS A 16 12.751 0.327 4.327 1.00 0.00 C ATOM 192 SG CYS A 16 12.999 -1.035 5.492 1.00 0.00 S ATOM 0 H CYS A 16 14.492 -0.938 2.442 1.00 0.00 H new ATOM 0 HA CYS A 16 13.949 1.817 3.346 1.00 0.00 H new ATOM 0 HB2 CYS A 16 12.354 1.186 4.868 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.997 0.033 3.597 1.00 0.00 H new ATOM 0 HG CYS A 16 13.849 -0.674 6.407 1.00 0.00 H new ATOM 198 N GLN A 17 15.511 1.498 5.346 1.00 0.00 N ATOM 199 CA GLN A 17 16.656 1.411 6.246 1.00 0.00 C ATOM 200 C GLN A 17 16.390 0.416 7.371 1.00 0.00 C ATOM 201 O GLN A 17 15.239 0.118 7.688 1.00 0.00 O ATOM 202 CB GLN A 17 16.976 2.788 6.833 1.00 0.00 C ATOM 203 CG GLN A 17 18.465 3.036 7.020 1.00 0.00 C ATOM 204 CD GLN A 17 18.842 4.492 6.826 1.00 0.00 C ATOM 205 OE1 GLN A 17 18.252 5.385 7.434 1.00 0.00 O ATOM 206 NE2 GLN A 17 19.831 4.738 5.975 1.00 0.00 N ATOM 0 H GLN A 17 14.951 2.344 5.455 1.00 0.00 H new ATOM 0 HA GLN A 17 17.513 1.061 5.670 1.00 0.00 H new ATOM 0 HB2 GLN A 17 16.567 3.557 6.178 1.00 0.00 H new ATOM 0 HB3 GLN A 17 16.475 2.889 7.796 1.00 0.00 H new ATOM 0 HG2 GLN A 17 18.760 2.718 8.020 1.00 0.00 H new ATOM 0 HG3 GLN A 17 19.023 2.422 6.313 1.00 0.00 H new ATOM 0 HE21 GLN A 17 20.292 3.967 5.493 1.00 0.00 H new ATOM 0 HE22 GLN A 17 20.129 5.698 5.804 1.00 0.00 H new ATOM 215 N LEU A 18 17.463 -0.094 7.969 1.00 0.00 N ATOM 216 CA LEU A 18 17.345 -1.056 9.059 1.00 0.00 C ATOM 217 C LEU A 18 17.688 -0.409 10.398 1.00 0.00 C ATOM 218 O LEU A 18 16.808 0.084 11.103 1.00 0.00 O ATOM 219 CB LEU A 18 18.258 -2.258 8.807 1.00 0.00 C ATOM 220 CG LEU A 18 17.703 -3.304 7.838 1.00 0.00 C ATOM 221 CD1 LEU A 18 18.808 -4.241 7.375 1.00 0.00 C ATOM 222 CD2 LEU A 18 16.575 -4.087 8.492 1.00 0.00 C ATOM 0 H LEU A 18 18.423 0.143 7.717 1.00 0.00 H new ATOM 0 HA LEU A 18 16.311 -1.398 9.099 1.00 0.00 H new ATOM 0 HB2 LEU A 18 19.210 -1.896 8.420 1.00 0.00 H new ATOM 0 HB3 LEU A 18 18.465 -2.743 9.761 1.00 0.00 H new ATOM 0 HG LEU A 18 17.303 -2.789 6.964 1.00 0.00 H new ATOM 0 HD11 LEU A 18 18.395 -4.978 6.687 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.584 -3.667 6.869 1.00 0.00 H new ATOM 0 HD13 LEU A 18 19.238 -4.751 8.237 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.191 -4.827 7.790 1.00 0.00 H new ATOM 0 HD22 LEU A 18 16.951 -4.592 9.382 1.00 0.00 H new ATOM 0 HD23 LEU A 18 15.774 -3.404 8.774 1.00 0.00 H new ATOM 234 N THR A 19 18.974 -0.415 10.742 1.00 0.00 N ATOM 235 CA THR A 19 19.431 0.171 11.997 1.00 0.00 C ATOM 236 C THR A 19 20.489 1.242 11.748 1.00 0.00 C ATOM 237 O THR A 19 20.252 2.427 11.988 1.00 0.00 O ATOM 238 CB THR A 19 20.010 -0.899 12.942 1.00 0.00 C ATOM 239 OG1 THR A 19 19.144 -2.040 12.980 1.00 0.00 O ATOM 240 CG2 THR A 19 20.184 -0.344 14.347 1.00 0.00 C ATOM 0 H THR A 19 19.716 -0.819 10.170 1.00 0.00 H new ATOM 0 HA THR A 19 18.560 0.625 12.470 1.00 0.00 H new ATOM 0 HB THR A 19 20.987 -1.196 12.562 1.00 0.00 H new ATOM 0 HG1 THR A 19 19.520 -2.716 13.582 1.00 0.00 H new ATOM 0 HG21 THR A 19 20.594 -1.118 14.996 1.00 0.00 H new ATOM 0 HG22 THR A 19 20.866 0.506 14.321 1.00 0.00 H new ATOM 0 HG23 THR A 19 19.217 -0.022 14.733 1.00 0.00 H new ATOM 248 N SER A 20 21.655 0.820 11.267 1.00 0.00 N ATOM 249 CA SER A 20 22.745 1.747 10.989 1.00 0.00 C ATOM 250 C SER A 20 23.717 1.167 9.965 1.00 0.00 C ATOM 251 O SER A 20 24.481 0.251 10.269 1.00 0.00 O ATOM 252 CB SER A 20 23.494 2.089 12.278 1.00 0.00 C ATOM 253 OG SER A 20 23.693 3.486 12.396 1.00 0.00 O ATOM 0 H SER A 20 21.868 -0.156 11.062 1.00 0.00 H new ATOM 0 HA SER A 20 22.311 2.656 10.573 1.00 0.00 H new ATOM 0 HB2 SER A 20 22.931 1.725 13.137 1.00 0.00 H new ATOM 0 HB3 SER A 20 24.457 1.579 12.289 1.00 0.00 H new ATOM 0 HG SER A 20 24.172 3.679 13.229 1.00 0.00 H new ATOM 259 N GLY A 21 23.686 1.712 8.753 1.00 0.00 N ATOM 260 CA GLY A 21 24.572 1.244 7.703 1.00 0.00 C ATOM 261 C GLY A 21 24.048 0.009 6.998 1.00 0.00 C ATOM 262 O GLY A 21 24.632 -0.443 6.012 1.00 0.00 O ATOM 0 H GLY A 21 23.062 2.471 8.479 1.00 0.00 H new ATOM 0 HA2 GLY A 21 24.715 2.040 6.973 1.00 0.00 H new ATOM 0 HA3 GLY A 21 25.550 1.025 8.131 1.00 0.00 H new ATOM 266 N GLU A 22 22.947 -0.540 7.500 1.00 0.00 N ATOM 267 CA GLU A 22 22.350 -1.730 6.905 1.00 0.00 C ATOM 268 C GLU A 22 21.058 -1.384 6.174 1.00 0.00 C ATOM 269 O GLU A 22 20.184 -0.712 6.721 1.00 0.00 O ATOM 270 CB GLU A 22 22.073 -2.785 7.979 1.00 0.00 C ATOM 271 CG GLU A 22 23.133 -2.842 9.066 1.00 0.00 C ATOM 272 CD GLU A 22 24.258 -3.803 8.736 1.00 0.00 C ATOM 273 OE1 GLU A 22 24.056 -5.027 8.880 1.00 0.00 O ATOM 274 OE2 GLU A 22 25.342 -3.332 8.333 1.00 0.00 O ATOM 0 H GLU A 22 22.451 -0.181 8.316 1.00 0.00 H new ATOM 0 HA GLU A 22 23.059 -2.135 6.183 1.00 0.00 H new ATOM 0 HB2 GLU A 22 21.106 -2.579 8.437 1.00 0.00 H new ATOM 0 HB3 GLU A 22 21.999 -3.763 7.504 1.00 0.00 H new ATOM 0 HG2 GLU A 22 23.546 -1.845 9.218 1.00 0.00 H new ATOM 0 HG3 GLU A 22 22.668 -3.142 10.005 1.00 0.00 H new ATOM 281 N TRP A 23 20.947 -1.850 4.934 1.00 0.00 N ATOM 282 CA TRP A 23 19.762 -1.593 4.124 1.00 0.00 C ATOM 283 C TRP A 23 19.008 -2.888 3.842 1.00 0.00 C ATOM 284 O TRP A 23 19.615 -3.920 3.554 1.00 0.00 O ATOM 285 CB TRP A 23 20.155 -0.920 2.807 1.00 0.00 C ATOM 286 CG TRP A 23 20.247 0.572 2.907 1.00 0.00 C ATOM 287 CD1 TRP A 23 21.364 1.308 3.181 1.00 0.00 C ATOM 288 CD2 TRP A 23 19.179 1.511 2.736 1.00 0.00 C ATOM 289 NE1 TRP A 23 21.056 2.647 3.190 1.00 0.00 N ATOM 290 CE2 TRP A 23 19.721 2.797 2.921 1.00 0.00 C ATOM 291 CE3 TRP A 23 17.817 1.389 2.444 1.00 0.00 C ATOM 292 CZ2 TRP A 23 18.949 3.952 2.822 1.00 0.00 C ATOM 293 CZ3 TRP A 23 17.052 2.537 2.348 1.00 0.00 C ATOM 294 CH2 TRP A 23 17.620 3.803 2.536 1.00 0.00 C ATOM 0 H TRP A 23 21.663 -2.407 4.469 1.00 0.00 H new ATOM 0 HA TRP A 23 19.106 -0.925 4.683 1.00 0.00 H new ATOM 0 HB2 TRP A 23 21.116 -1.315 2.478 1.00 0.00 H new ATOM 0 HB3 TRP A 23 19.424 -1.181 2.042 1.00 0.00 H new ATOM 0 HD1 TRP A 23 22.346 0.898 3.364 1.00 0.00 H new ATOM 0 HE1 TRP A 23 21.714 3.406 3.368 1.00 0.00 H new ATOM 0 HE3 TRP A 23 17.371 0.417 2.296 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 19.384 4.930 2.966 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 15.999 2.456 2.124 1.00 0.00 H new ATOM 0 HH2 TRP A 23 16.995 4.680 2.453 1.00 0.00 H new ATOM 305 N GLY A 24 17.683 -2.828 3.927 1.00 0.00 N ATOM 306 CA GLY A 24 16.870 -4.004 3.677 1.00 0.00 C ATOM 307 C GLY A 24 15.589 -3.679 2.935 1.00 0.00 C ATOM 308 O GLY A 24 14.947 -2.664 3.206 1.00 0.00 O ATOM 0 H GLY A 24 17.158 -1.986 4.164 1.00 0.00 H new ATOM 0 HA2 GLY A 24 17.448 -4.725 3.098 1.00 0.00 H new ATOM 0 HA3 GLY A 24 16.625 -4.480 4.626 1.00 0.00 H new ATOM 312 N CYS A 25 15.215 -4.543 1.997 1.00 0.00 N ATOM 313 CA CYS A 25 14.002 -4.343 1.214 1.00 0.00 C ATOM 314 C CYS A 25 12.784 -4.891 1.952 1.00 0.00 C ATOM 315 O CYS A 25 12.865 -5.918 2.627 1.00 0.00 O ATOM 316 CB CYS A 25 14.133 -5.018 -0.152 1.00 0.00 C ATOM 317 SG CYS A 25 14.590 -3.883 -1.502 1.00 0.00 S ATOM 0 H CYS A 25 15.735 -5.388 1.761 1.00 0.00 H new ATOM 0 HA CYS A 25 13.865 -3.271 1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 25 14.883 -5.806 -0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 25 13.187 -5.498 -0.400 1.00 0.00 H new ATOM 322 N CYS A 26 11.658 -4.196 1.821 1.00 0.00 N ATOM 323 CA CYS A 26 10.423 -4.611 2.478 1.00 0.00 C ATOM 324 C CYS A 26 9.677 -5.642 1.633 1.00 0.00 C ATOM 325 O CYS A 26 9.380 -5.397 0.464 1.00 0.00 O ATOM 326 CB CYS A 26 9.527 -3.398 2.732 1.00 0.00 C ATOM 327 SG CYS A 26 9.305 -3.000 4.481 1.00 0.00 S ATOM 0 H CYS A 26 11.575 -3.344 1.267 1.00 0.00 H new ATOM 0 HA CYS A 26 10.683 -5.070 3.432 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.953 -2.532 2.224 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.550 -3.581 2.285 1.00 0.00 H new ATOM 0 HG CYS A 26 8.535 -1.959 4.595 1.00 0.00 H new ATOM 333 N PRO A 27 9.364 -6.814 2.215 1.00 0.00 N ATOM 334 CA PRO A 27 8.650 -7.882 1.507 1.00 0.00 C ATOM 335 C PRO A 27 7.294 -7.423 0.980 1.00 0.00 C ATOM 336 O PRO A 27 6.805 -7.933 -0.028 1.00 0.00 O ATOM 337 CB PRO A 27 8.464 -8.968 2.573 1.00 0.00 C ATOM 338 CG PRO A 27 9.506 -8.684 3.600 1.00 0.00 C ATOM 339 CD PRO A 27 9.681 -7.194 3.605 1.00 0.00 C ATOM 0 HA PRO A 27 9.202 -8.220 0.630 1.00 0.00 H new ATOM 0 HB2 PRO A 27 7.464 -8.930 3.005 1.00 0.00 H new ATOM 0 HB3 PRO A 27 8.590 -9.964 2.148 1.00 0.00 H new ATOM 0 HG2 PRO A 27 9.196 -9.044 4.581 1.00 0.00 H new ATOM 0 HG3 PRO A 27 10.442 -9.187 3.357 1.00 0.00 H new ATOM 0 HD2 PRO A 27 9.011 -6.712 4.317 1.00 0.00 H new ATOM 0 HD3 PRO A 27 10.697 -6.909 3.879 1.00 0.00 H new ATOM 347 N ILE A 28 6.691 -6.459 1.669 1.00 0.00 N ATOM 348 CA ILE A 28 5.390 -5.933 1.270 1.00 0.00 C ATOM 349 C ILE A 28 5.398 -4.405 1.241 1.00 0.00 C ATOM 350 O ILE A 28 5.436 -3.759 2.288 1.00 0.00 O ATOM 351 CB ILE A 28 4.267 -6.407 2.218 1.00 0.00 C ATOM 352 CG1 ILE A 28 4.748 -7.561 3.102 1.00 0.00 C ATOM 353 CG2 ILE A 28 3.043 -6.826 1.419 1.00 0.00 C ATOM 354 CD1 ILE A 28 4.608 -7.285 4.584 1.00 0.00 C ATOM 0 H ILE A 28 7.082 -6.026 2.506 1.00 0.00 H new ATOM 0 HA ILE A 28 5.194 -6.316 0.269 1.00 0.00 H new ATOM 0 HB ILE A 28 3.994 -5.574 2.866 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.183 -8.459 2.853 1.00 0.00 H new ATOM 0 HG13 ILE A 28 5.794 -7.770 2.876 1.00 0.00 H new ATOM 0 HG21 ILE A 28 2.260 -7.158 2.101 1.00 0.00 H new ATOM 0 HG22 ILE A 28 2.682 -5.979 0.836 1.00 0.00 H new ATOM 0 HG23 ILE A 28 3.309 -7.642 0.747 1.00 0.00 H new ATOM 0 HD11 ILE A 28 4.968 -8.145 5.150 1.00 0.00 H new ATOM 0 HD12 ILE A 28 5.196 -6.406 4.847 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.560 -7.106 4.823 1.00 0.00 H new ATOM 366 N PRO A 29 5.364 -3.803 0.037 1.00 0.00 N ATOM 367 CA PRO A 29 5.369 -2.344 -0.120 1.00 0.00 C ATOM 368 C PRO A 29 4.094 -1.702 0.417 1.00 0.00 C ATOM 369 O PRO A 29 3.151 -1.448 -0.333 1.00 0.00 O ATOM 370 CB PRO A 29 5.473 -2.135 -1.639 1.00 0.00 C ATOM 371 CG PRO A 29 5.884 -3.457 -2.195 1.00 0.00 C ATOM 372 CD PRO A 29 5.321 -4.488 -1.263 1.00 0.00 C ATOM 0 HA PRO A 29 6.183 -1.883 0.439 1.00 0.00 H new ATOM 0 HB2 PRO A 29 4.519 -1.813 -2.057 1.00 0.00 H new ATOM 0 HB3 PRO A 29 6.204 -1.363 -1.880 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.499 -3.592 -3.206 1.00 0.00 H new ATOM 0 HG3 PRO A 29 6.970 -3.535 -2.254 1.00 0.00 H new ATOM 0 HD2 PRO A 29 4.305 -4.772 -1.538 1.00 0.00 H new ATOM 0 HD3 PRO A 29 5.917 -5.401 -1.260 1.00 0.00 H new ATOM 380 N GLU A 30 4.071 -1.443 1.721 1.00 0.00 N ATOM 381 CA GLU A 30 2.911 -0.832 2.360 1.00 0.00 C ATOM 382 C GLU A 30 3.021 0.689 2.350 1.00 0.00 C ATOM 383 O GLU A 30 4.056 1.245 1.981 1.00 0.00 O ATOM 384 CB GLU A 30 2.772 -1.334 3.798 1.00 0.00 C ATOM 385 CG GLU A 30 2.101 -2.694 3.906 1.00 0.00 C ATOM 386 CD GLU A 30 2.784 -3.602 4.911 1.00 0.00 C ATOM 387 OE1 GLU A 30 3.849 -4.161 4.577 1.00 0.00 O ATOM 388 OE2 GLU A 30 2.252 -3.754 6.031 1.00 0.00 O ATOM 0 H GLU A 30 4.843 -1.647 2.356 1.00 0.00 H new ATOM 0 HA GLU A 30 2.024 -1.118 1.794 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.761 -1.389 4.252 1.00 0.00 H new ATOM 0 HB3 GLU A 30 2.198 -0.608 4.373 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.058 -2.559 4.193 1.00 0.00 H new ATOM 0 HG3 GLU A 30 2.102 -3.175 2.928 1.00 0.00 H new ATOM 395 N ALA A 31 1.947 1.356 2.762 1.00 0.00 N ATOM 396 CA ALA A 31 1.918 2.813 2.804 1.00 0.00 C ATOM 397 C ALA A 31 2.092 3.321 4.232 1.00 0.00 C ATOM 398 O ALA A 31 1.506 2.774 5.166 1.00 0.00 O ATOM 399 CB ALA A 31 0.616 3.331 2.214 1.00 0.00 C ATOM 0 H ALA A 31 1.084 0.909 3.072 1.00 0.00 H new ATOM 0 HA ALA A 31 2.749 3.188 2.207 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.607 4.420 2.252 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.530 3.003 1.178 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.224 2.942 2.789 1.00 0.00 H new ATOM 405 N VAL A 32 2.901 4.375 4.382 1.00 0.00 N ATOM 406 CA VAL A 32 3.174 4.983 5.688 1.00 0.00 C ATOM 407 C VAL A 32 3.183 3.943 6.809 1.00 0.00 C ATOM 408 O VAL A 32 2.270 3.888 7.633 1.00 0.00 O ATOM 409 CB VAL A 32 2.158 6.099 6.022 1.00 0.00 C ATOM 410 CG1 VAL A 32 2.389 7.311 5.133 1.00 0.00 C ATOM 411 CG2 VAL A 32 0.726 5.601 5.886 1.00 0.00 C ATOM 0 H VAL A 32 3.383 4.829 3.606 1.00 0.00 H new ATOM 0 HA VAL A 32 4.168 5.425 5.619 1.00 0.00 H new ATOM 0 HB VAL A 32 2.311 6.393 7.060 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.665 8.087 5.381 1.00 0.00 H new ATOM 0 HG12 VAL A 32 3.398 7.691 5.291 1.00 0.00 H new ATOM 0 HG13 VAL A 32 2.269 7.024 4.088 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.035 6.409 6.128 1.00 0.00 H new ATOM 0 HG22 VAL A 32 0.552 5.269 4.863 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.564 4.768 6.570 1.00 0.00 H new ATOM 421 N CYS A 33 4.224 3.117 6.826 1.00 0.00 N ATOM 422 CA CYS A 33 4.358 2.072 7.837 1.00 0.00 C ATOM 423 C CYS A 33 4.488 2.668 9.236 1.00 0.00 C ATOM 424 O CYS A 33 3.527 2.682 10.007 1.00 0.00 O ATOM 425 CB CYS A 33 5.571 1.191 7.531 1.00 0.00 C ATOM 426 SG CYS A 33 6.026 1.140 5.782 1.00 0.00 S ATOM 0 H CYS A 33 4.988 3.150 6.151 1.00 0.00 H new ATOM 0 HA CYS A 33 3.455 1.463 7.809 1.00 0.00 H new ATOM 0 HB2 CYS A 33 6.423 1.553 8.106 1.00 0.00 H new ATOM 0 HB3 CYS A 33 5.364 0.176 7.871 1.00 0.00 H new ATOM 0 HG CYS A 33 7.063 0.372 5.626 1.00 0.00 H new ATOM 432 N CYS A 34 5.685 3.153 9.560 1.00 0.00 N ATOM 433 CA CYS A 34 5.947 3.744 10.869 1.00 0.00 C ATOM 434 C CYS A 34 4.972 4.879 11.168 1.00 0.00 C ATOM 435 O CYS A 34 4.530 5.588 10.264 1.00 0.00 O ATOM 436 CB CYS A 34 7.389 4.257 10.939 1.00 0.00 C ATOM 437 SG CYS A 34 7.541 6.026 11.354 1.00 0.00 S ATOM 0 H CYS A 34 6.489 3.148 8.933 1.00 0.00 H new ATOM 0 HA CYS A 34 5.806 2.969 11.622 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.933 3.674 11.682 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.872 4.079 9.978 1.00 0.00 H new ATOM 442 N SER A 35 4.643 5.043 12.446 1.00 0.00 N ATOM 443 CA SER A 35 3.722 6.090 12.875 1.00 0.00 C ATOM 444 C SER A 35 4.063 6.565 14.285 1.00 0.00 C ATOM 445 O SER A 35 3.648 5.960 15.273 1.00 0.00 O ATOM 446 CB SER A 35 2.280 5.581 12.831 1.00 0.00 C ATOM 447 OG SER A 35 2.125 4.414 13.620 1.00 0.00 O ATOM 0 H SER A 35 5.002 4.462 13.204 1.00 0.00 H new ATOM 0 HA SER A 35 3.822 6.932 12.190 1.00 0.00 H new ATOM 0 HB2 SER A 35 1.606 6.358 13.190 1.00 0.00 H new ATOM 0 HB3 SER A 35 1.998 5.366 11.800 1.00 0.00 H new ATOM 0 HG SER A 35 2.610 4.523 14.465 1.00 0.00 H new ATOM 453 N ASP A 36 4.825 7.652 14.368 1.00 0.00 N ATOM 454 CA ASP A 36 5.225 8.208 15.657 1.00 0.00 C ATOM 455 C ASP A 36 4.039 8.858 16.362 1.00 0.00 C ATOM 456 O ASP A 36 3.536 9.893 15.926 1.00 0.00 O ATOM 457 CB ASP A 36 6.347 9.231 15.470 1.00 0.00 C ATOM 458 CG ASP A 36 7.142 9.459 16.741 1.00 0.00 C ATOM 459 OD1 ASP A 36 7.049 8.616 17.659 1.00 0.00 O ATOM 460 OD2 ASP A 36 7.856 10.480 16.819 1.00 0.00 O ATOM 0 H ASP A 36 5.177 8.165 13.560 1.00 0.00 H new ATOM 0 HA ASP A 36 5.589 7.390 16.279 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.018 8.890 14.682 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.920 10.177 15.138 1.00 0.00 H new ATOM 465 N HIS A 37 3.598 8.241 17.454 1.00 0.00 N ATOM 466 CA HIS A 37 2.471 8.757 18.223 1.00 0.00 C ATOM 467 C HIS A 37 2.953 9.642 19.368 1.00 0.00 C ATOM 468 O HIS A 37 3.367 9.146 20.417 1.00 0.00 O ATOM 469 CB HIS A 37 1.634 7.600 18.774 1.00 0.00 C ATOM 470 CG HIS A 37 0.167 7.896 18.840 1.00 0.00 C ATOM 471 ND1 HIS A 37 -0.530 7.984 20.026 1.00 0.00 N ATOM 472 CD2 HIS A 37 -0.737 8.118 17.856 1.00 0.00 C ATOM 473 CE1 HIS A 37 -1.800 8.246 19.769 1.00 0.00 C ATOM 474 NE2 HIS A 37 -1.951 8.334 18.462 1.00 0.00 N ATOM 0 H HIS A 37 4.004 7.383 17.826 1.00 0.00 H new ATOM 0 HA HIS A 37 1.853 9.361 17.558 1.00 0.00 H new ATOM 0 HB2 HIS A 37 1.790 6.720 18.149 1.00 0.00 H new ATOM 0 HB3 HIS A 37 1.990 7.349 19.773 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -0.540 8.124 16.794 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -2.581 8.367 20.505 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -2.828 8.531 17.979 1.00 0.00 H new ATOM 483 N GLN A 38 2.899 10.954 19.160 1.00 0.00 N ATOM 484 CA GLN A 38 3.330 11.907 20.177 1.00 0.00 C ATOM 485 C GLN A 38 2.266 12.973 20.413 1.00 0.00 C ATOM 486 O GLN A 38 1.829 13.185 21.545 1.00 0.00 O ATOM 487 CB GLN A 38 4.649 12.565 19.767 1.00 0.00 C ATOM 488 CG GLN A 38 5.868 11.950 20.437 1.00 0.00 C ATOM 489 CD GLN A 38 7.101 12.825 20.328 1.00 0.00 C ATOM 490 OE1 GLN A 38 8.096 12.441 19.713 1.00 0.00 O ATOM 491 NE2 GLN A 38 7.043 14.009 20.928 1.00 0.00 N ATOM 0 H GLN A 38 2.561 11.381 18.297 1.00 0.00 H new ATOM 0 HA GLN A 38 3.481 11.360 21.108 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.762 12.490 18.685 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.607 13.627 20.011 1.00 0.00 H new ATOM 0 HG2 GLN A 38 5.647 11.771 21.489 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.075 10.980 19.985 1.00 0.00 H new ATOM 0 HE21 GLN A 38 6.198 14.287 21.427 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.844 14.640 20.890 1.00 0.00 H new ATOM 500 N HIS A 39 1.852 13.642 19.341 1.00 0.00 N ATOM 501 CA HIS A 39 0.839 14.688 19.436 1.00 0.00 C ATOM 502 C HIS A 39 0.333 15.096 18.057 1.00 0.00 C ATOM 503 O HIS A 39 -0.478 16.012 17.932 1.00 0.00 O ATOM 504 CB HIS A 39 1.405 15.911 20.161 1.00 0.00 C ATOM 505 CG HIS A 39 0.503 16.444 21.231 1.00 0.00 C ATOM 506 ND1 HIS A 39 -0.209 15.633 22.090 1.00 0.00 N ATOM 507 CD2 HIS A 39 0.201 17.717 21.580 1.00 0.00 C ATOM 508 CE1 HIS A 39 -0.909 16.384 22.920 1.00 0.00 C ATOM 509 NE2 HIS A 39 -0.678 17.652 22.633 1.00 0.00 N ATOM 0 H HIS A 39 2.202 13.479 18.397 1.00 0.00 H new ATOM 0 HA HIS A 39 -0.000 14.287 20.004 1.00 0.00 H new ATOM 0 HB2 HIS A 39 2.365 15.648 20.605 1.00 0.00 H new ATOM 0 HB3 HIS A 39 1.596 16.699 19.432 1.00 0.00 H new ATOM 0 HD2 HIS A 39 0.581 18.616 21.117 1.00 0.00 H new ATOM 0 HE1 HIS A 39 -1.561 16.022 23.702 1.00 0.00 H new ATOM 0 HE2 HIS A 39 -1.086 18.453 23.115 1.00 0.00 H new ATOM 518 N CYS A 40 0.817 14.414 17.022 1.00 0.00 N ATOM 519 CA CYS A 40 0.409 14.719 15.654 1.00 0.00 C ATOM 520 C CYS A 40 0.808 13.596 14.694 1.00 0.00 C ATOM 521 O CYS A 40 0.692 12.416 15.027 1.00 0.00 O ATOM 522 CB CYS A 40 1.026 16.047 15.207 1.00 0.00 C ATOM 523 SG CYS A 40 -0.169 17.227 14.539 1.00 0.00 S ATOM 0 H CYS A 40 1.489 13.651 17.104 1.00 0.00 H new ATOM 0 HA CYS A 40 -0.677 14.806 15.633 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.535 16.503 16.056 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.785 15.847 14.450 1.00 0.00 H new ATOM 0 HG CYS A 40 0.446 18.318 14.191 1.00 0.00 H new ATOM 529 N CYS A 41 1.272 13.975 13.501 1.00 0.00 N ATOM 530 CA CYS A 41 1.684 13.009 12.484 1.00 0.00 C ATOM 531 C CYS A 41 0.498 12.170 12.005 1.00 0.00 C ATOM 532 O CYS A 41 0.522 10.942 12.095 1.00 0.00 O ATOM 533 CB CYS A 41 2.791 12.099 13.023 1.00 0.00 C ATOM 534 SG CYS A 41 4.132 12.986 13.881 1.00 0.00 S ATOM 0 H CYS A 41 1.372 14.949 13.216 1.00 0.00 H new ATOM 0 HA CYS A 41 2.071 13.568 11.632 1.00 0.00 H new ATOM 0 HB2 CYS A 41 2.350 11.377 13.710 1.00 0.00 H new ATOM 0 HB3 CYS A 41 3.216 11.533 12.195 1.00 0.00 H new ATOM 539 N PRO A 42 -0.562 12.822 11.485 1.00 0.00 N ATOM 540 CA PRO A 42 -1.751 12.133 10.995 1.00 0.00 C ATOM 541 C PRO A 42 -1.648 11.774 9.516 1.00 0.00 C ATOM 542 O PRO A 42 -0.728 12.211 8.824 1.00 0.00 O ATOM 543 CB PRO A 42 -2.839 13.176 11.215 1.00 0.00 C ATOM 544 CG PRO A 42 -2.154 14.487 11.001 1.00 0.00 C ATOM 545 CD PRO A 42 -0.692 14.284 11.336 1.00 0.00 C ATOM 0 HA PRO A 42 -1.924 11.183 11.500 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -3.664 13.041 10.516 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -3.257 13.107 12.219 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -2.270 14.819 9.969 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -2.591 15.258 11.635 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.045 14.664 10.546 1.00 0.00 H new ATOM 0 HD3 PRO A 42 -0.416 14.805 12.253 1.00 0.00 H new ATOM 553 N GLN A 43 -2.601 10.978 9.038 1.00 0.00 N ATOM 554 CA GLN A 43 -2.627 10.558 7.640 1.00 0.00 C ATOM 555 C GLN A 43 -1.313 9.895 7.237 1.00 0.00 C ATOM 556 O GLN A 43 -0.906 9.955 6.077 1.00 0.00 O ATOM 557 CB GLN A 43 -2.910 11.755 6.730 1.00 0.00 C ATOM 558 CG GLN A 43 -3.738 11.404 5.503 1.00 0.00 C ATOM 559 CD GLN A 43 -5.206 11.212 5.826 1.00 0.00 C ATOM 560 OE1 GLN A 43 -5.607 11.222 6.991 1.00 0.00 O ATOM 561 NE2 GLN A 43 -6.021 11.034 4.793 1.00 0.00 N ATOM 0 H GLN A 43 -3.368 10.610 9.601 1.00 0.00 H new ATOM 0 HA GLN A 43 -3.426 9.826 7.526 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.432 12.521 7.303 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -1.963 12.188 6.407 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.634 12.195 4.760 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -3.346 10.491 5.054 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -5.648 11.033 3.844 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -7.020 10.899 4.949 1.00 0.00 H new ATOM 570 N GLY A 44 -0.656 9.261 8.203 1.00 0.00 N ATOM 571 CA GLY A 44 0.602 8.592 7.928 1.00 0.00 C ATOM 572 C GLY A 44 1.759 9.560 7.772 1.00 0.00 C ATOM 573 O GLY A 44 1.668 10.533 7.023 1.00 0.00 O ATOM 0 H GLY A 44 -0.972 9.199 9.171 1.00 0.00 H new ATOM 0 HA2 GLY A 44 0.823 7.896 8.737 1.00 0.00 H new ATOM 0 HA3 GLY A 44 0.503 8.001 7.017 1.00 0.00 H new ATOM 577 N TYR A 45 2.851 9.287 8.479 1.00 0.00 N ATOM 578 CA TYR A 45 4.037 10.134 8.420 1.00 0.00 C ATOM 579 C TYR A 45 5.306 9.293 8.494 1.00 0.00 C ATOM 580 O TYR A 45 5.261 8.115 8.851 1.00 0.00 O ATOM 581 CB TYR A 45 4.021 11.150 9.564 1.00 0.00 C ATOM 582 CG TYR A 45 3.610 12.541 9.137 1.00 0.00 C ATOM 583 CD1 TYR A 45 2.273 12.862 8.944 1.00 0.00 C ATOM 584 CD2 TYR A 45 4.560 13.531 8.924 1.00 0.00 C ATOM 585 CE1 TYR A 45 1.893 14.131 8.552 1.00 0.00 C ATOM 586 CE2 TYR A 45 4.189 14.803 8.533 1.00 0.00 C ATOM 587 CZ TYR A 45 2.855 15.097 8.347 1.00 0.00 C ATOM 588 OH TYR A 45 2.482 16.361 7.955 1.00 0.00 O ATOM 0 H TYR A 45 2.939 8.483 9.101 1.00 0.00 H new ATOM 0 HA TYR A 45 4.027 10.667 7.469 1.00 0.00 H new ATOM 0 HB2 TYR A 45 3.338 10.801 10.338 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.014 11.196 10.011 1.00 0.00 H new ATOM 0 HD1 TYR A 45 1.517 12.107 9.103 1.00 0.00 H new ATOM 0 HD2 TYR A 45 5.606 13.303 9.066 1.00 0.00 H new ATOM 0 HE1 TYR A 45 0.849 14.365 8.407 1.00 0.00 H new ATOM 0 HE2 TYR A 45 4.940 15.563 8.374 1.00 0.00 H new ATOM 0 HH TYR A 45 3.280 16.921 7.855 1.00 0.00 H new ATOM 598 N THR A 46 6.438 9.904 8.160 1.00 0.00 N ATOM 599 CA THR A 46 7.719 9.210 8.193 1.00 0.00 C ATOM 600 C THR A 46 8.557 9.669 9.381 1.00 0.00 C ATOM 601 O THR A 46 8.803 10.862 9.555 1.00 0.00 O ATOM 602 CB THR A 46 8.517 9.438 6.897 1.00 0.00 C ATOM 603 OG1 THR A 46 7.620 9.652 5.801 1.00 0.00 O ATOM 604 CG2 THR A 46 9.416 8.247 6.599 1.00 0.00 C ATOM 0 H THR A 46 6.494 10.878 7.863 1.00 0.00 H new ATOM 0 HA THR A 46 7.502 8.146 8.291 1.00 0.00 H new ATOM 0 HB THR A 46 9.143 10.320 7.031 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.277 10.570 5.833 1.00 0.00 H new ATOM 0 HG21 THR A 46 9.970 8.431 5.679 1.00 0.00 H new ATOM 0 HG22 THR A 46 10.116 8.105 7.422 1.00 0.00 H new ATOM 0 HG23 THR A 46 8.806 7.351 6.483 1.00 0.00 H new ATOM 612 N CYS A 47 8.996 8.716 10.196 1.00 0.00 N ATOM 613 CA CYS A 47 9.807 9.026 11.367 1.00 0.00 C ATOM 614 C CYS A 47 11.282 9.136 10.993 1.00 0.00 C ATOM 615 O CYS A 47 11.893 8.165 10.547 1.00 0.00 O ATOM 616 CB CYS A 47 9.618 7.954 12.443 1.00 0.00 C ATOM 617 SG CYS A 47 9.511 6.255 11.791 1.00 0.00 S ATOM 0 H CYS A 47 8.804 7.723 10.067 1.00 0.00 H new ATOM 0 HA CYS A 47 9.479 9.987 11.762 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.449 8.010 13.146 1.00 0.00 H new ATOM 0 HB3 CYS A 47 8.710 8.174 13.004 1.00 0.00 H new ATOM 622 N VAL A 48 11.847 10.327 11.173 1.00 0.00 N ATOM 623 CA VAL A 48 13.250 10.563 10.849 1.00 0.00 C ATOM 624 C VAL A 48 14.049 10.945 12.093 1.00 0.00 C ATOM 625 O VAL A 48 13.605 11.760 12.903 1.00 0.00 O ATOM 626 CB VAL A 48 13.401 11.670 9.786 1.00 0.00 C ATOM 627 CG1 VAL A 48 12.776 12.972 10.269 1.00 0.00 C ATOM 628 CG2 VAL A 48 14.867 11.874 9.429 1.00 0.00 C ATOM 0 H VAL A 48 11.356 11.142 11.541 1.00 0.00 H new ATOM 0 HA VAL A 48 13.644 9.630 10.447 1.00 0.00 H new ATOM 0 HB VAL A 48 12.872 11.354 8.887 1.00 0.00 H new ATOM 0 HG11 VAL A 48 12.894 13.739 9.503 1.00 0.00 H new ATOM 0 HG12 VAL A 48 11.715 12.816 10.465 1.00 0.00 H new ATOM 0 HG13 VAL A 48 13.270 13.295 11.185 1.00 0.00 H new ATOM 0 HG21 VAL A 48 14.953 12.659 8.678 1.00 0.00 H new ATOM 0 HG22 VAL A 48 15.422 12.164 10.321 1.00 0.00 H new ATOM 0 HG23 VAL A 48 15.277 10.945 9.032 1.00 0.00 H new ATOM 638 N ALA A 49 15.230 10.347 12.234 1.00 0.00 N ATOM 639 CA ALA A 49 16.104 10.616 13.372 1.00 0.00 C ATOM 640 C ALA A 49 15.402 10.332 14.696 1.00 0.00 C ATOM 641 O ALA A 49 15.846 10.785 15.752 1.00 0.00 O ATOM 642 CB ALA A 49 16.596 12.056 13.332 1.00 0.00 C ATOM 0 H ALA A 49 15.605 9.669 11.570 1.00 0.00 H new ATOM 0 HA ALA A 49 16.961 9.946 13.300 1.00 0.00 H new ATOM 0 HB1 ALA A 49 17.247 12.242 14.187 1.00 0.00 H new ATOM 0 HB2 ALA A 49 17.151 12.225 12.409 1.00 0.00 H new ATOM 0 HB3 ALA A 49 15.743 12.733 13.371 1.00 0.00 H new ATOM 648 N GLU A 50 14.307 9.578 14.633 1.00 0.00 N ATOM 649 CA GLU A 50 13.543 9.231 15.828 1.00 0.00 C ATOM 650 C GLU A 50 13.182 10.479 16.630 1.00 0.00 C ATOM 651 O GLU A 50 13.778 10.753 17.673 1.00 0.00 O ATOM 652 CB GLU A 50 14.336 8.258 16.703 1.00 0.00 C ATOM 653 CG GLU A 50 13.553 7.017 17.099 1.00 0.00 C ATOM 654 CD GLU A 50 13.710 6.673 18.566 1.00 0.00 C ATOM 655 OE1 GLU A 50 14.857 6.691 19.062 1.00 0.00 O ATOM 656 OE2 GLU A 50 12.686 6.385 19.221 1.00 0.00 O ATOM 0 H GLU A 50 13.929 9.196 13.766 1.00 0.00 H new ATOM 0 HA GLU A 50 12.619 8.750 15.508 1.00 0.00 H new ATOM 0 HB2 GLU A 50 15.236 7.954 16.169 1.00 0.00 H new ATOM 0 HB3 GLU A 50 14.660 8.776 17.606 1.00 0.00 H new ATOM 0 HG2 GLU A 50 12.497 7.172 16.877 1.00 0.00 H new ATOM 0 HG3 GLU A 50 13.886 6.173 16.494 1.00 0.00 H new ATOM 663 N GLY A 51 12.205 11.231 16.134 1.00 0.00 N ATOM 664 CA GLY A 51 11.782 12.442 16.814 1.00 0.00 C ATOM 665 C GLY A 51 10.700 13.180 16.052 1.00 0.00 C ATOM 666 O GLY A 51 9.519 13.084 16.389 1.00 0.00 O ATOM 0 H GLY A 51 11.698 11.024 15.273 1.00 0.00 H new ATOM 0 HA2 GLY A 51 11.415 12.188 17.808 1.00 0.00 H new ATOM 0 HA3 GLY A 51 12.641 13.099 16.949 1.00 0.00 H new ATOM 670 N GLN A 52 11.101 13.915 15.021 1.00 0.00 N ATOM 671 CA GLN A 52 10.156 14.669 14.207 1.00 0.00 C ATOM 672 C GLN A 52 9.672 13.829 13.030 1.00 0.00 C ATOM 673 O GLN A 52 10.433 13.049 12.458 1.00 0.00 O ATOM 674 CB GLN A 52 10.801 15.961 13.701 1.00 0.00 C ATOM 675 CG GLN A 52 11.252 16.891 14.815 1.00 0.00 C ATOM 676 CD GLN A 52 11.284 18.344 14.386 1.00 0.00 C ATOM 677 OE1 GLN A 52 11.779 18.675 13.309 1.00 0.00 O ATOM 678 NE2 GLN A 52 10.754 19.223 15.230 1.00 0.00 N ATOM 0 H GLN A 52 12.074 14.005 14.729 1.00 0.00 H new ATOM 0 HA GLN A 52 9.297 14.924 14.828 1.00 0.00 H new ATOM 0 HB2 GLN A 52 11.660 15.709 13.079 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.090 16.488 13.065 1.00 0.00 H new ATOM 0 HG2 GLN A 52 10.581 16.783 15.667 1.00 0.00 H new ATOM 0 HG3 GLN A 52 12.245 16.594 15.151 1.00 0.00 H new ATOM 0 HE21 GLN A 52 10.354 18.905 16.113 1.00 0.00 H new ATOM 0 HE22 GLN A 52 10.747 20.216 14.995 1.00 0.00 H new ATOM 687 N CYS A 53 8.401 13.991 12.677 1.00 0.00 N ATOM 688 CA CYS A 53 7.817 13.242 11.571 1.00 0.00 C ATOM 689 C CYS A 53 7.613 14.132 10.349 1.00 0.00 C ATOM 690 O CYS A 53 7.111 15.251 10.457 1.00 0.00 O ATOM 691 CB CYS A 53 6.481 12.626 11.994 1.00 0.00 C ATOM 692 SG CYS A 53 5.184 13.848 12.375 1.00 0.00 S ATOM 0 H CYS A 53 7.757 14.633 13.140 1.00 0.00 H new ATOM 0 HA CYS A 53 8.511 12.446 11.303 1.00 0.00 H new ATOM 0 HB2 CYS A 53 6.126 11.972 11.197 1.00 0.00 H new ATOM 0 HB3 CYS A 53 6.644 12.000 12.871 1.00 0.00 H new ATOM 697 N GLN A 54 8.005 13.620 9.187 1.00 0.00 N ATOM 698 CA GLN A 54 7.868 14.355 7.937 1.00 0.00 C ATOM 699 C GLN A 54 7.151 13.504 6.893 1.00 0.00 C ATOM 700 O GLN A 54 7.341 12.290 6.837 1.00 0.00 O ATOM 701 CB GLN A 54 9.243 14.777 7.416 1.00 0.00 C ATOM 702 CG GLN A 54 9.339 16.256 7.078 1.00 0.00 C ATOM 703 CD GLN A 54 8.982 16.548 5.635 1.00 0.00 C ATOM 704 OE1 GLN A 54 8.183 17.440 5.349 1.00 0.00 O ATOM 705 NE2 GLN A 54 9.575 15.795 4.715 1.00 0.00 N ATOM 0 H GLN A 54 8.422 12.695 9.086 1.00 0.00 H new ATOM 0 HA GLN A 54 7.274 15.249 8.126 1.00 0.00 H new ATOM 0 HB2 GLN A 54 9.996 14.535 8.166 1.00 0.00 H new ATOM 0 HB3 GLN A 54 9.480 14.194 6.526 1.00 0.00 H new ATOM 0 HG2 GLN A 54 8.675 16.819 7.734 1.00 0.00 H new ATOM 0 HG3 GLN A 54 10.353 16.605 7.275 1.00 0.00 H new ATOM 0 HE21 GLN A 54 10.231 15.067 4.997 1.00 0.00 H new ATOM 0 HE22 GLN A 54 9.374 15.945 3.726 1.00 0.00 H new ATOM 714 N LYS A 55 6.327 14.147 6.073 1.00 0.00 N ATOM 715 CA LYS A 55 5.584 13.442 5.035 1.00 0.00 C ATOM 716 C LYS A 55 6.132 13.777 3.653 1.00 0.00 C ATOM 717 O LYS A 55 7.064 14.570 3.519 1.00 0.00 O ATOM 718 CB LYS A 55 4.097 13.798 5.109 1.00 0.00 C ATOM 719 CG LYS A 55 3.177 12.598 4.949 1.00 0.00 C ATOM 720 CD LYS A 55 2.249 12.763 3.756 1.00 0.00 C ATOM 721 CE LYS A 55 0.850 13.170 4.190 1.00 0.00 C ATOM 722 NZ LYS A 55 -0.185 12.717 3.221 1.00 0.00 N ATOM 0 H LYS A 55 6.157 15.152 6.107 1.00 0.00 H new ATOM 0 HA LYS A 55 5.701 12.371 5.203 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.893 14.277 6.067 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.867 14.528 4.333 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.774 11.694 4.825 1.00 0.00 H new ATOM 0 HG3 LYS A 55 2.586 12.468 5.856 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.655 13.515 3.080 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.200 11.827 3.199 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.637 12.748 5.172 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.802 14.254 4.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.125 13.014 3.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.003 13.140 2.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.157 11.680 3.143 1.00 0.00 H new ATOM 736 N LEU A 56 5.548 13.168 2.628 1.00 0.00 N ATOM 737 CA LEU A 56 5.977 13.400 1.253 1.00 0.00 C ATOM 738 C LEU A 56 5.191 14.544 0.622 1.00 0.00 C ATOM 739 O LEU A 56 4.246 15.062 1.217 1.00 0.00 O ATOM 740 CB LEU A 56 5.804 12.127 0.422 1.00 0.00 C ATOM 741 CG LEU A 56 6.636 10.931 0.890 1.00 0.00 C ATOM 742 CD1 LEU A 56 5.816 9.652 0.822 1.00 0.00 C ATOM 743 CD2 LEU A 56 7.900 10.803 0.054 1.00 0.00 C ATOM 0 H LEU A 56 4.775 12.509 2.723 1.00 0.00 H new ATOM 0 HA LEU A 56 7.032 13.675 1.270 1.00 0.00 H new ATOM 0 HB2 LEU A 56 4.751 11.844 0.433 1.00 0.00 H new ATOM 0 HB3 LEU A 56 6.064 12.349 -0.613 1.00 0.00 H new ATOM 0 HG LEU A 56 6.926 11.096 1.928 1.00 0.00 H new ATOM 0 HD11 LEU A 56 6.424 8.812 1.158 1.00 0.00 H new ATOM 0 HD12 LEU A 56 4.940 9.747 1.464 1.00 0.00 H new ATOM 0 HD13 LEU A 56 5.496 9.479 -0.205 1.00 0.00 H new ATOM 0 HD21 LEU A 56 8.480 9.948 0.400 1.00 0.00 H new ATOM 0 HD22 LEU A 56 7.631 10.660 -0.993 1.00 0.00 H new ATOM 0 HD23 LEU A 56 8.496 11.710 0.154 1.00 0.00 H new ATOM 755 N ALA A 57 5.588 14.931 -0.586 1.00 0.00 N ATOM 756 CA ALA A 57 4.921 16.013 -1.299 1.00 0.00 C ATOM 757 C ALA A 57 4.557 15.591 -2.718 1.00 0.00 C ATOM 758 O ALA A 57 5.318 15.818 -3.660 1.00 0.00 O ATOM 759 CB ALA A 57 5.802 17.252 -1.322 1.00 0.00 C ATOM 0 H ALA A 57 6.368 14.511 -1.091 1.00 0.00 H new ATOM 0 HA ALA A 57 3.997 16.249 -0.771 1.00 0.00 H new ATOM 0 HB1 ALA A 57 5.291 18.052 -1.858 1.00 0.00 H new ATOM 0 HB2 ALA A 57 6.006 17.572 -0.300 1.00 0.00 H new ATOM 0 HB3 ALA A 57 6.741 17.021 -1.824 1.00 0.00 H new ATOM 765 N ALA A 58 3.387 14.977 -2.864 1.00 0.00 N ATOM 766 CA ALA A 58 2.917 14.521 -4.166 1.00 0.00 C ATOM 767 C ALA A 58 1.406 14.688 -4.287 1.00 0.00 C ATOM 768 O ALA A 58 0.792 14.202 -5.237 1.00 0.00 O ATOM 769 CB ALA A 58 3.311 13.070 -4.391 1.00 0.00 C ATOM 0 H ALA A 58 2.746 14.784 -2.094 1.00 0.00 H new ATOM 0 HA ALA A 58 3.389 15.134 -4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 58 2.953 12.743 -5.367 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.396 12.978 -4.353 1.00 0.00 H new ATOM 0 HB3 ALA A 58 2.866 12.448 -3.615 1.00 0.00 H new ATOM 775 N ALA A 59 0.815 15.379 -3.317 1.00 0.00 N ATOM 776 CA ALA A 59 -0.624 15.613 -3.310 1.00 0.00 C ATOM 777 C ALA A 59 -1.034 16.541 -4.448 1.00 0.00 C ATOM 778 O ALA A 59 -0.186 17.136 -5.114 1.00 0.00 O ATOM 779 CB ALA A 59 -1.056 16.193 -1.972 1.00 0.00 C ATOM 0 H ALA A 59 1.312 15.787 -2.525 1.00 0.00 H new ATOM 0 HA ALA A 59 -1.125 14.656 -3.458 1.00 0.00 H new ATOM 0 HB1 ALA A 59 -2.133 16.363 -1.980 1.00 0.00 H new ATOM 0 HB2 ALA A 59 -0.805 15.494 -1.174 1.00 0.00 H new ATOM 0 HB3 ALA A 59 -0.541 17.138 -1.802 1.00 0.00 H new ATOM 785 N LEU A 60 -2.341 16.660 -4.666 1.00 0.00 N ATOM 786 CA LEU A 60 -2.866 17.517 -5.722 1.00 0.00 C ATOM 787 C LEU A 60 -4.337 17.838 -5.482 1.00 0.00 C ATOM 788 O LEU A 60 -5.075 17.024 -4.925 1.00 0.00 O ATOM 789 CB LEU A 60 -2.692 16.845 -7.086 1.00 0.00 C ATOM 790 CG LEU A 60 -1.584 17.435 -7.961 1.00 0.00 C ATOM 791 CD1 LEU A 60 -1.010 16.374 -8.887 1.00 0.00 C ATOM 792 CD2 LEU A 60 -2.113 18.616 -8.761 1.00 0.00 C ATOM 0 H LEU A 60 -3.055 16.173 -4.125 1.00 0.00 H new ATOM 0 HA LEU A 60 -2.304 18.451 -5.711 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -2.485 15.786 -6.929 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -3.635 16.909 -7.628 1.00 0.00 H new ATOM 0 HG LEU A 60 -0.783 17.789 -7.312 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -0.224 16.814 -9.501 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.595 15.559 -8.294 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -1.800 15.987 -9.531 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.313 19.025 -9.378 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -2.932 18.285 -9.400 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -2.474 19.385 -8.078 1.00 0.00 H new ATOM 804 N GLU A 61 -4.753 19.031 -5.903 1.00 0.00 N ATOM 805 CA GLU A 61 -6.136 19.469 -5.734 1.00 0.00 C ATOM 806 C GLU A 61 -6.530 19.479 -4.260 1.00 0.00 C ATOM 807 O GLU A 61 -6.937 18.457 -3.709 1.00 0.00 O ATOM 808 CB GLU A 61 -7.085 18.564 -6.524 1.00 0.00 C ATOM 809 CG GLU A 61 -8.147 19.327 -7.301 1.00 0.00 C ATOM 810 CD GLU A 61 -9.192 18.414 -7.913 1.00 0.00 C ATOM 811 OE1 GLU A 61 -9.166 17.200 -7.621 1.00 0.00 O ATOM 812 OE2 GLU A 61 -10.037 18.914 -8.685 1.00 0.00 O ATOM 0 H GLU A 61 -4.150 19.712 -6.364 1.00 0.00 H new ATOM 0 HA GLU A 61 -6.215 20.486 -6.118 1.00 0.00 H new ATOM 0 HB2 GLU A 61 -6.503 17.959 -7.219 1.00 0.00 H new ATOM 0 HB3 GLU A 61 -7.575 17.876 -5.835 1.00 0.00 H new ATOM 0 HG2 GLU A 61 -8.637 20.039 -6.636 1.00 0.00 H new ATOM 0 HG3 GLU A 61 -7.668 19.906 -8.091 1.00 0.00 H new ATOM 819 N HIS A 62 -6.402 20.642 -3.628 1.00 0.00 N ATOM 820 CA HIS A 62 -6.742 20.785 -2.216 1.00 0.00 C ATOM 821 C HIS A 62 -7.491 22.089 -1.962 1.00 0.00 C ATOM 822 O HIS A 62 -8.410 22.137 -1.144 1.00 0.00 O ATOM 823 CB HIS A 62 -5.475 20.733 -1.360 1.00 0.00 C ATOM 824 CG HIS A 62 -5.601 19.852 -0.156 1.00 0.00 C ATOM 825 ND1 HIS A 62 -5.676 20.341 1.131 1.00 0.00 N ATOM 826 CD2 HIS A 62 -5.669 18.504 -0.048 1.00 0.00 C ATOM 827 CE1 HIS A 62 -5.783 19.334 1.978 1.00 0.00 C ATOM 828 NE2 HIS A 62 -5.782 18.208 1.289 1.00 0.00 N ATOM 0 H HIS A 62 -6.066 21.498 -4.070 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.395 19.957 -1.939 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -4.646 20.379 -1.973 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -5.224 21.743 -1.036 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -5.640 17.794 -0.861 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -5.859 19.417 3.052 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.853 17.271 1.685 1.00 0.00 H new ATOM 837 N HIS A 63 -7.095 23.145 -2.666 1.00 0.00 N ATOM 838 CA HIS A 63 -7.733 24.448 -2.514 1.00 0.00 C ATOM 839 C HIS A 63 -8.620 24.765 -3.716 1.00 0.00 C ATOM 840 O HIS A 63 -9.795 24.397 -3.740 1.00 0.00 O ATOM 841 CB HIS A 63 -6.677 25.542 -2.333 1.00 0.00 C ATOM 842 CG HIS A 63 -5.807 25.342 -1.132 1.00 0.00 C ATOM 843 ND1 HIS A 63 -5.996 26.019 0.055 1.00 0.00 N ATOM 844 CD2 HIS A 63 -4.737 24.536 -0.937 1.00 0.00 C ATOM 845 CE1 HIS A 63 -5.079 25.638 0.927 1.00 0.00 C ATOM 846 NE2 HIS A 63 -4.304 24.739 0.350 1.00 0.00 N ATOM 0 H HIS A 63 -6.336 23.124 -3.347 1.00 0.00 H new ATOM 0 HA HIS A 63 -8.362 24.415 -1.624 1.00 0.00 H new ATOM 0 HB2 HIS A 63 -6.050 25.581 -3.223 1.00 0.00 H new ATOM 0 HB3 HIS A 63 -7.176 26.508 -2.253 1.00 0.00 H new ATOM 0 HD2 HIS A 63 -4.305 23.859 -1.659 1.00 0.00 H new ATOM 0 HE1 HIS A 63 -4.981 26.001 1.940 1.00 0.00 H new ATOM 0 HE2 HIS A 63 -3.511 24.271 0.789 1.00 0.00 H new ATOM 855 N HIS A 64 -8.048 25.447 -4.709 1.00 0.00 N ATOM 856 CA HIS A 64 -8.778 25.819 -5.920 1.00 0.00 C ATOM 857 C HIS A 64 -9.927 26.775 -5.604 1.00 0.00 C ATOM 858 O HIS A 64 -10.741 26.513 -4.719 1.00 0.00 O ATOM 859 CB HIS A 64 -9.313 24.572 -6.631 1.00 0.00 C ATOM 860 CG HIS A 64 -8.525 24.185 -7.847 1.00 0.00 C ATOM 861 ND1 HIS A 64 -8.772 23.036 -8.568 1.00 0.00 N ATOM 862 CD2 HIS A 64 -7.493 24.803 -8.471 1.00 0.00 C ATOM 863 CE1 HIS A 64 -7.926 22.962 -9.580 1.00 0.00 C ATOM 864 NE2 HIS A 64 -7.140 24.022 -9.543 1.00 0.00 N ATOM 0 H HIS A 64 -7.075 25.754 -4.697 1.00 0.00 H new ATOM 0 HA HIS A 64 -8.080 26.332 -6.582 1.00 0.00 H new ATOM 0 HB2 HIS A 64 -9.315 23.738 -5.930 1.00 0.00 H new ATOM 0 HB3 HIS A 64 -10.349 24.747 -6.921 1.00 0.00 H new ATOM 0 HD2 HIS A 64 -7.034 25.736 -8.179 1.00 0.00 H new ATOM 0 HE1 HIS A 64 -7.885 22.170 -10.313 1.00 0.00 H new ATOM 0 HE2 HIS A 64 -6.391 24.227 -10.204 1.00 0.00 H new ATOM 873 N HIS A 65 -9.982 27.885 -6.335 1.00 0.00 N ATOM 874 CA HIS A 65 -11.028 28.885 -6.139 1.00 0.00 C ATOM 875 C HIS A 65 -11.017 29.412 -4.707 1.00 0.00 C ATOM 876 O HIS A 65 -10.027 29.263 -3.988 1.00 0.00 O ATOM 877 CB HIS A 65 -12.402 28.291 -6.466 1.00 0.00 C ATOM 878 CG HIS A 65 -12.681 28.184 -7.933 1.00 0.00 C ATOM 879 ND1 HIS A 65 -13.355 27.120 -8.495 1.00 0.00 N ATOM 880 CD2 HIS A 65 -12.378 29.018 -8.959 1.00 0.00 C ATOM 881 CE1 HIS A 65 -13.453 27.302 -9.800 1.00 0.00 C ATOM 882 NE2 HIS A 65 -12.871 28.445 -10.106 1.00 0.00 N ATOM 0 H HIS A 65 -9.313 28.115 -7.070 1.00 0.00 H new ATOM 0 HA HIS A 65 -10.830 29.717 -6.815 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -12.475 27.300 -6.019 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -13.173 28.907 -6.003 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -11.848 29.957 -8.887 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -13.929 26.629 -10.498 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -12.799 28.840 -11.044 1.00 0.00 H new ATOM 891 N HIS A 66 -12.123 30.026 -4.297 1.00 0.00 N ATOM 892 CA HIS A 66 -12.241 30.572 -2.950 1.00 0.00 C ATOM 893 C HIS A 66 -12.469 29.459 -1.933 1.00 0.00 C ATOM 894 O HIS A 66 -12.362 28.276 -2.259 1.00 0.00 O ATOM 895 CB HIS A 66 -13.390 31.581 -2.884 1.00 0.00 C ATOM 896 CG HIS A 66 -12.933 33.005 -2.813 1.00 0.00 C ATOM 897 ND1 HIS A 66 -11.866 33.414 -2.041 1.00 0.00 N ATOM 898 CD2 HIS A 66 -13.403 34.118 -3.423 1.00 0.00 C ATOM 899 CE1 HIS A 66 -11.701 34.718 -2.179 1.00 0.00 C ATOM 900 NE2 HIS A 66 -12.619 35.169 -3.012 1.00 0.00 N ATOM 0 H HIS A 66 -12.950 30.158 -4.879 1.00 0.00 H new ATOM 0 HA HIS A 66 -11.307 31.079 -2.707 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -14.024 31.455 -3.761 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -14.006 31.362 -2.012 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -14.238 34.170 -4.105 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -10.943 35.314 -1.692 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -12.729 36.140 -3.304 1.00 0.00 H new ATOM 909 N HIS A 67 -12.784 29.845 -0.702 1.00 0.00 N ATOM 910 CA HIS A 67 -13.027 28.878 0.363 1.00 0.00 C ATOM 911 C HIS A 67 -14.483 28.422 0.360 1.00 0.00 C ATOM 912 O HIS A 67 -14.749 27.293 0.820 1.00 0.00 O ATOM 913 CB HIS A 67 -12.672 29.483 1.723 1.00 0.00 C ATOM 914 CG HIS A 67 -11.516 30.433 1.675 1.00 0.00 C ATOM 915 ND1 HIS A 67 -11.666 31.790 1.487 1.00 0.00 N ATOM 916 CD2 HIS A 67 -10.184 30.215 1.790 1.00 0.00 C ATOM 917 CE1 HIS A 67 -10.477 32.367 1.488 1.00 0.00 C ATOM 918 NE2 HIS A 67 -9.562 31.433 1.671 1.00 0.00 N ATOM 919 OXT HIS A 67 -15.344 29.200 -0.102 1.00 0.00 O ATOM 0 H HIS A 67 -12.877 30.820 -0.416 1.00 0.00 H new ATOM 0 HA HIS A 67 -12.392 28.010 0.184 1.00 0.00 H new ATOM 0 HB2 HIS A 67 -13.544 30.005 2.117 1.00 0.00 H new ATOM 0 HB3 HIS A 67 -12.440 28.678 2.420 1.00 0.00 H new ATOM 0 HD2 HIS A 67 -9.702 29.261 1.946 1.00 0.00 H new ATOM 0 HE1 HIS A 67 -10.286 33.422 1.361 1.00 0.00 H new ATOM 0 HE2 HIS A 67 -8.555 31.591 1.717 1.00 0.00 H new TER 928 HIS A 67