USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 330 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 28 ASN :FLIP amide:sc= -1.36 F(o=-3.7,f=-1.4) USER MOD Set 1.2: A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 176:sc= -0.926 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.0262 USER MOD Single : A 31 TYR OH : rot 165:sc= -1.94 USER MOD Single : A 33 ASN : amide:sc= -1.28 K(o=-1.3,f=-3.8!) USER MOD Single : A 34 LYS NZ :NH3+ 151:sc= -0.675 (180deg=-1.61) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.0841 X(o=-0.084,f=0) USER MOD Single : A 39 ASN : amide:sc= -3.54 K(o=-3.5,f=-7.3!) USER MOD Single : A 44 SER OG : rot 80:sc= -2.64! USER MOD Single : A 45 ASN : amide:sc=0.000329 X(o=0.00033,f=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.418 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -7.46! C(o=-7.5!,f=-7.1!) USER MOD Single : A 55 LYS NZ :NH3+ -157:sc= -0.0228 (180deg=-0.401) USER MOD ----------------------------------------------------------------- ATOM 58 N SER A 5 2.714 9.680 -3.084 1.00 0.00 N ATOM 59 CA SER A 5 3.577 8.506 -3.012 1.00 0.00 C ATOM 60 C SER A 5 3.195 7.639 -1.816 1.00 0.00 C ATOM 61 O SER A 5 2.174 7.873 -1.168 1.00 0.00 O ATOM 62 CB SER A 5 5.048 8.897 -2.964 1.00 0.00 C ATOM 63 OG SER A 5 5.433 9.315 -1.667 1.00 0.00 O ATOM 0 HA SER A 5 3.430 7.921 -3.920 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.661 8.049 -3.271 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.235 9.700 -3.677 1.00 0.00 H new ATOM 0 HG SER A 5 6.383 9.557 -1.670 1.00 0.00 H new ATOM 69 N VAL A 6 3.894 6.514 -1.679 1.00 0.00 N ATOM 70 CA VAL A 6 3.438 5.436 -0.807 1.00 0.00 C ATOM 71 C VAL A 6 4.629 4.645 -0.277 1.00 0.00 C ATOM 72 O VAL A 6 5.557 4.324 -1.018 1.00 0.00 O ATOM 73 CB VAL A 6 2.398 4.563 -1.539 1.00 0.00 C ATOM 74 CG1 VAL A 6 1.945 3.370 -0.708 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.206 5.383 -2.006 1.00 0.00 C ATOM 0 H VAL A 6 4.774 6.326 -2.159 1.00 0.00 H new ATOM 0 HA VAL A 6 2.933 5.853 0.065 1.00 0.00 H new ATOM 0 HB VAL A 6 2.901 4.165 -2.420 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.214 2.791 -1.272 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.804 2.741 -0.475 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.492 3.723 0.219 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.495 4.733 -2.517 1.00 0.00 H new ATOM 0 HG22 VAL A 6 0.722 5.844 -1.145 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.545 6.160 -2.691 1.00 0.00 H new ATOM 85 N ASP A 7 4.676 4.507 1.045 1.00 0.00 N ATOM 86 CA ASP A 7 5.831 3.919 1.707 1.00 0.00 C ATOM 87 C ASP A 7 5.683 2.402 1.785 1.00 0.00 C ATOM 88 O ASP A 7 4.672 1.893 2.270 1.00 0.00 O ATOM 89 CB ASP A 7 6.115 4.590 3.049 1.00 0.00 C ATOM 90 CG ASP A 7 7.261 3.951 3.812 1.00 0.00 C ATOM 91 OD1 ASP A 7 8.422 4.018 3.386 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.960 3.372 4.878 1.00 0.00 O ATOM 0 H ASP A 7 3.928 4.794 1.676 1.00 0.00 H new ATOM 0 HA ASP A 7 6.721 4.109 1.107 1.00 0.00 H new ATOM 0 HB2 ASP A 7 6.343 5.642 2.880 1.00 0.00 H new ATOM 0 HB3 ASP A 7 5.215 4.554 3.663 1.00 0.00 H new ATOM 97 N CYS A 8 6.575 1.709 1.084 1.00 0.00 N ATOM 98 CA CYS A 8 6.401 0.282 0.829 1.00 0.00 C ATOM 99 C CYS A 8 7.735 -0.440 0.980 1.00 0.00 C ATOM 100 O CYS A 8 8.051 -1.373 0.247 1.00 0.00 O ATOM 101 CB CYS A 8 5.767 0.034 -0.536 1.00 0.00 C ATOM 102 SG CYS A 8 4.208 0.904 -0.822 1.00 0.00 S ATOM 0 H CYS A 8 7.423 2.110 0.683 1.00 0.00 H new ATOM 0 HA CYS A 8 5.712 -0.124 1.569 1.00 0.00 H new ATOM 0 HB2 CYS A 8 6.477 0.328 -1.309 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.595 -1.036 -0.651 1.00 0.00 H new ATOM 107 N SER A 9 8.530 0.043 1.935 1.00 0.00 N ATOM 108 CA SER A 9 9.870 -0.495 2.140 1.00 0.00 C ATOM 109 C SER A 9 9.832 -1.651 3.133 1.00 0.00 C ATOM 110 O SER A 9 10.217 -1.515 4.295 1.00 0.00 O ATOM 111 CB SER A 9 10.849 0.588 2.567 1.00 0.00 C ATOM 112 OG SER A 9 12.114 0.045 2.899 1.00 0.00 O ATOM 0 H SER A 9 8.271 0.797 2.571 1.00 0.00 H new ATOM 0 HA SER A 9 10.231 -0.883 1.188 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.964 1.314 1.762 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.446 1.125 3.426 1.00 0.00 H new ATOM 0 HG SER A 9 12.720 0.767 3.167 1.00 0.00 H new ATOM 118 N GLU A 10 9.064 -2.677 2.754 1.00 0.00 N ATOM 119 CA GLU A 10 8.831 -3.821 3.623 1.00 0.00 C ATOM 120 C GLU A 10 8.052 -4.895 2.849 1.00 0.00 C ATOM 121 O GLU A 10 8.430 -6.069 2.874 1.00 0.00 O ATOM 122 CB GLU A 10 8.035 -3.338 4.838 1.00 0.00 C ATOM 123 CG GLU A 10 8.072 -3.943 6.123 1.00 0.00 C ATOM 124 CD GLU A 10 8.142 -5.440 6.171 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.170 -6.173 6.119 1.00 0.00 O ATOM 126 OE2 GLU A 10 9.311 -5.853 6.319 1.00 0.00 O ATOM 0 H GLU A 10 8.596 -2.733 1.850 1.00 0.00 H new ATOM 0 HA GLU A 10 9.772 -4.258 3.957 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.318 -2.296 4.988 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.988 -3.343 4.533 1.00 0.00 H new ATOM 0 HG2 GLU A 10 8.934 -3.547 6.659 1.00 0.00 H new ATOM 0 HG3 GLU A 10 7.184 -3.628 6.671 1.00 0.00 H new ATOM 133 N TYR A 11 7.316 -4.412 1.847 1.00 0.00 N ATOM 134 CA TYR A 11 6.708 -5.278 0.850 1.00 0.00 C ATOM 135 C TYR A 11 7.786 -6.073 0.105 1.00 0.00 C ATOM 136 O TYR A 11 8.925 -5.601 -0.007 1.00 0.00 O ATOM 137 CB TYR A 11 5.858 -4.456 -0.144 1.00 0.00 C ATOM 138 CG TYR A 11 4.645 -3.802 0.486 1.00 0.00 C ATOM 139 CD1 TYR A 11 3.449 -4.508 0.650 1.00 0.00 C ATOM 140 CD2 TYR A 11 4.766 -2.564 1.119 1.00 0.00 C ATOM 141 CE1 TYR A 11 2.366 -3.947 1.325 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.692 -1.986 1.787 1.00 0.00 C ATOM 143 CZ TYR A 11 2.496 -2.681 1.893 1.00 0.00 C ATOM 144 OH TYR A 11 1.481 -2.106 2.607 1.00 0.00 O ATOM 0 H TYR A 11 7.129 -3.419 1.709 1.00 0.00 H new ATOM 0 HA TYR A 11 6.050 -5.980 1.361 1.00 0.00 H new ATOM 0 HB2 TYR A 11 6.484 -3.684 -0.592 1.00 0.00 H new ATOM 0 HB3 TYR A 11 5.529 -5.108 -0.953 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.363 -5.506 0.246 1.00 0.00 H new ATOM 0 HD2 TYR A 11 5.712 -2.045 1.089 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.435 -4.488 1.407 1.00 0.00 H new ATOM 0 HE2 TYR A 11 3.788 -1.002 2.221 1.00 0.00 H new ATOM 0 HH TYR A 11 1.785 -1.251 2.977 1.00 0.00 H new ATOM 154 N PRO A 12 7.436 -7.187 -0.555 1.00 0.00 N ATOM 155 CA PRO A 12 6.042 -7.628 -0.677 1.00 0.00 C ATOM 156 C PRO A 12 5.614 -8.310 0.613 1.00 0.00 C ATOM 157 O PRO A 12 6.353 -9.120 1.178 1.00 0.00 O ATOM 158 CB PRO A 12 6.203 -8.420 -1.971 1.00 0.00 C ATOM 159 CG PRO A 12 7.659 -8.854 -2.024 1.00 0.00 C ATOM 160 CD PRO A 12 8.405 -8.170 -0.898 1.00 0.00 C ATOM 0 HA PRO A 12 5.219 -6.919 -0.766 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.539 -9.284 -1.984 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.947 -7.808 -2.836 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.735 -9.937 -1.926 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.099 -8.589 -2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.631 -8.844 -0.072 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.350 -7.735 -1.222 1.00 0.00 H new ATOM 168 N LYS A 13 4.332 -8.161 0.947 1.00 0.00 N ATOM 169 CA LYS A 13 3.688 -9.036 1.921 1.00 0.00 C ATOM 170 C LYS A 13 3.426 -10.408 1.294 1.00 0.00 C ATOM 171 O LYS A 13 3.940 -10.691 0.202 1.00 0.00 O ATOM 172 CB LYS A 13 2.366 -8.455 2.418 1.00 0.00 C ATOM 173 CG LYS A 13 2.480 -7.698 3.742 1.00 0.00 C ATOM 174 CD LYS A 13 1.936 -6.284 3.669 1.00 0.00 C ATOM 175 CE LYS A 13 2.810 -5.254 4.259 1.00 0.00 C ATOM 176 NZ LYS A 13 2.957 -5.419 5.711 1.00 0.00 N ATOM 0 H LYS A 13 3.721 -7.443 0.557 1.00 0.00 H new ATOM 0 HA LYS A 13 4.362 -9.131 2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.968 -7.781 1.659 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.646 -9.265 2.535 1.00 0.00 H new ATOM 0 HG2 LYS A 13 1.943 -8.248 4.515 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.527 -7.663 4.044 1.00 0.00 H new ATOM 0 HD2 LYS A 13 1.756 -6.033 2.624 1.00 0.00 H new ATOM 0 HD3 LYS A 13 0.971 -6.255 4.175 1.00 0.00 H new ATOM 0 HE2 LYS A 13 3.792 -5.300 3.788 1.00 0.00 H new ATOM 0 HE3 LYS A 13 2.400 -4.267 4.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 3.579 -4.674 6.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.024 -5.350 6.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.372 -6.351 5.914 1.00 0.00 H new ATOM 257 N GLU A 19 -6.717 -3.317 3.327 1.00 0.00 N ATOM 258 CA GLU A 19 -8.146 -2.974 3.197 1.00 0.00 C ATOM 259 C GLU A 19 -8.635 -3.326 1.803 1.00 0.00 C ATOM 260 O GLU A 19 -8.134 -4.248 1.158 1.00 0.00 O ATOM 261 CB GLU A 19 -8.270 -1.476 3.489 1.00 0.00 C ATOM 262 CG GLU A 19 -7.636 -0.806 4.567 1.00 0.00 C ATOM 263 CD GLU A 19 -8.522 -0.077 5.534 1.00 0.00 C ATOM 264 OE1 GLU A 19 -9.731 0.012 5.421 1.00 0.00 O ATOM 265 OE2 GLU A 19 -7.870 0.483 6.442 1.00 0.00 O ATOM 0 HA GLU A 19 -8.765 -3.536 3.896 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -7.942 -0.965 2.584 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -9.336 -1.278 3.598 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -7.056 -1.539 5.127 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -6.928 -0.090 4.151 1.00 0.00 H new ATOM 271 N TYR A 20 -9.736 -2.693 1.401 1.00 0.00 N ATOM 272 CA TYR A 20 -10.169 -2.759 0.005 1.00 0.00 C ATOM 273 C TYR A 20 -9.587 -1.550 -0.757 1.00 0.00 C ATOM 274 O TYR A 20 -9.490 -1.644 -1.999 1.00 0.00 O ATOM 275 CB TYR A 20 -11.691 -2.833 -0.106 1.00 0.00 C ATOM 276 CG TYR A 20 -12.262 -2.592 -1.514 1.00 0.00 C ATOM 277 CD1 TYR A 20 -11.978 -3.524 -2.517 1.00 0.00 C ATOM 278 CD2 TYR A 20 -12.559 -1.282 -1.917 1.00 0.00 C ATOM 279 CE1 TYR A 20 -12.181 -3.228 -3.862 1.00 0.00 C ATOM 280 CE2 TYR A 20 -12.737 -0.957 -3.262 1.00 0.00 C ATOM 281 CZ TYR A 20 -12.584 -1.950 -4.228 1.00 0.00 C ATOM 282 OH TYR A 20 -12.786 -1.698 -5.556 1.00 0.00 O ATOM 0 H TYR A 20 -10.336 -2.137 2.010 1.00 0.00 H new ATOM 0 HA TYR A 20 -9.790 -3.674 -0.450 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -12.016 -3.816 0.236 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -12.124 -2.099 0.574 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -11.593 -4.495 -2.242 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -12.652 -0.508 -1.170 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -12.026 -3.986 -4.615 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -12.990 0.052 -3.551 1.00 0.00 H new ATOM 0 HH TYR A 20 -13.066 -0.766 -5.673 1.00 0.00 H new ATOM 292 N ARG A 21 -9.780 -0.361 -0.181 1.00 0.00 N ATOM 293 CA ARG A 21 -10.019 0.864 -0.939 1.00 0.00 C ATOM 294 C ARG A 21 -8.917 1.093 -1.984 1.00 0.00 C ATOM 295 O ARG A 21 -7.816 0.556 -1.837 1.00 0.00 O ATOM 296 CB ARG A 21 -10.140 2.090 -0.034 1.00 0.00 C ATOM 297 CG ARG A 21 -9.142 2.145 1.113 1.00 0.00 C ATOM 298 CD ARG A 21 -8.946 3.537 1.608 1.00 0.00 C ATOM 299 NE ARG A 21 -10.200 4.156 2.013 1.00 0.00 N ATOM 300 CZ ARG A 21 -10.967 3.680 2.996 1.00 0.00 C ATOM 301 NH1 ARG A 21 -10.543 2.712 3.803 1.00 0.00 N ATOM 302 NH2 ARG A 21 -12.167 4.222 3.205 1.00 0.00 N ATOM 0 H ARG A 21 -9.774 -0.223 0.830 1.00 0.00 H new ATOM 0 HA ARG A 21 -10.972 0.731 -1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -10.020 2.986 -0.643 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -11.148 2.119 0.380 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -9.492 1.514 1.930 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -8.186 1.738 0.783 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -8.258 3.527 2.453 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.482 4.138 0.826 1.00 0.00 H new ATOM 0 HE ARG A 21 -10.508 4.995 1.521 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -9.612 2.315 3.678 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -11.149 2.366 4.547 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -12.489 4.991 2.617 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -12.763 3.868 3.953 1.00 0.00 H new ATOM 316 N PRO A 22 -9.257 1.570 -3.190 1.00 0.00 N ATOM 317 CA PRO A 22 -8.519 1.279 -4.433 1.00 0.00 C ATOM 318 C PRO A 22 -7.599 2.443 -4.753 1.00 0.00 C ATOM 319 O PRO A 22 -7.961 3.609 -4.563 1.00 0.00 O ATOM 320 CB PRO A 22 -9.747 0.985 -5.294 1.00 0.00 C ATOM 321 CG PRO A 22 -10.892 1.777 -4.683 1.00 0.00 C ATOM 322 CD PRO A 22 -10.410 2.360 -3.358 1.00 0.00 C ATOM 0 HA PRO A 22 -7.790 0.472 -4.505 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -9.577 1.282 -6.329 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.971 -0.082 -5.301 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -11.207 2.573 -5.357 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -11.757 1.134 -4.524 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -10.188 3.425 -3.420 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -11.132 2.232 -2.552 1.00 0.00 H new ATOM 330 N LEU A 23 -6.513 2.146 -5.470 1.00 0.00 N ATOM 331 CA LEU A 23 -5.768 3.170 -6.196 1.00 0.00 C ATOM 332 C LEU A 23 -5.766 2.852 -7.692 1.00 0.00 C ATOM 333 O LEU A 23 -6.350 1.850 -8.116 1.00 0.00 O ATOM 334 CB LEU A 23 -4.364 3.268 -5.584 1.00 0.00 C ATOM 335 CG LEU A 23 -4.227 2.992 -4.099 1.00 0.00 C ATOM 336 CD1 LEU A 23 -3.870 1.532 -3.847 1.00 0.00 C ATOM 337 CD2 LEU A 23 -3.145 3.897 -3.518 1.00 0.00 C ATOM 0 H LEU A 23 -6.132 1.204 -5.562 1.00 0.00 H new ATOM 0 HA LEU A 23 -6.238 4.149 -6.101 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -3.716 2.572 -6.117 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.982 4.271 -5.776 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.182 3.197 -3.615 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -3.777 1.360 -2.775 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.653 0.891 -4.251 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -2.923 1.299 -4.335 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.043 3.702 -2.450 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -2.197 3.696 -4.016 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -3.422 4.940 -3.672 1.00 0.00 H new ATOM 349 N CYS A 24 -4.902 3.549 -8.426 1.00 0.00 N ATOM 350 CA CYS A 24 -4.473 3.072 -9.745 1.00 0.00 C ATOM 351 C CYS A 24 -2.957 2.906 -9.757 1.00 0.00 C ATOM 352 O CYS A 24 -2.218 3.890 -9.831 1.00 0.00 O ATOM 353 CB CYS A 24 -4.954 4.006 -10.849 1.00 0.00 C ATOM 354 SG CYS A 24 -4.781 3.348 -12.525 1.00 0.00 S ATOM 0 H CYS A 24 -4.488 4.435 -8.138 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.925 2.100 -9.941 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -6.003 4.244 -10.673 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -4.399 4.942 -10.782 1.00 0.00 H new ATOM 359 N GLY A 25 -2.522 1.662 -9.943 1.00 0.00 N ATOM 360 CA GLY A 25 -1.123 1.381 -10.245 1.00 0.00 C ATOM 361 C GLY A 25 -0.721 2.039 -11.558 1.00 0.00 C ATOM 362 O GLY A 25 -1.509 2.126 -12.498 1.00 0.00 O ATOM 0 H GLY A 25 -3.117 0.835 -9.890 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -0.489 1.748 -9.438 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -0.967 0.304 -10.308 1.00 0.00 H new ATOM 366 N SER A 26 0.570 2.349 -11.665 1.00 0.00 N ATOM 367 CA SER A 26 1.096 2.994 -12.859 1.00 0.00 C ATOM 368 C SER A 26 1.736 1.962 -13.783 1.00 0.00 C ATOM 369 O SER A 26 2.614 2.289 -14.583 1.00 0.00 O ATOM 370 CB SER A 26 2.078 4.106 -12.510 1.00 0.00 C ATOM 371 OG SER A 26 1.855 5.261 -13.300 1.00 0.00 O ATOM 0 H SER A 26 1.265 2.164 -10.942 1.00 0.00 H new ATOM 0 HA SER A 26 0.262 3.457 -13.386 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.981 4.361 -11.455 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.098 3.753 -12.660 1.00 0.00 H new ATOM 0 HG SER A 26 2.499 5.957 -13.052 1.00 0.00 H new ATOM 377 N ASP A 27 1.079 0.808 -13.872 1.00 0.00 N ATOM 378 CA ASP A 27 1.493 -0.234 -14.801 1.00 0.00 C ATOM 379 C ASP A 27 0.438 -0.430 -15.882 1.00 0.00 C ATOM 380 O ASP A 27 0.750 -0.679 -17.045 1.00 0.00 O ATOM 381 CB ASP A 27 1.885 -1.515 -14.064 1.00 0.00 C ATOM 382 CG ASP A 27 0.704 -2.228 -13.434 1.00 0.00 C ATOM 383 OD1 ASP A 27 -0.228 -1.584 -12.928 1.00 0.00 O ATOM 384 OD2 ASP A 27 0.784 -3.474 -13.363 1.00 0.00 O ATOM 0 H ASP A 27 0.259 0.573 -13.312 1.00 0.00 H new ATOM 0 HA ASP A 27 2.400 0.082 -15.317 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.379 -2.191 -14.762 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.611 -1.272 -13.288 1.00 0.00 H new ATOM 389 N ASN A 28 -0.814 -0.556 -15.431 1.00 0.00 N ATOM 390 CA ASN A 28 -1.932 -0.721 -16.345 1.00 0.00 C ATOM 391 C ASN A 28 -3.253 -0.749 -15.564 1.00 0.00 C ATOM 392 O ASN A 28 -4.326 -0.677 -16.169 1.00 0.00 O ATOM 393 CB ASN A 28 -1.756 -1.900 -17.292 1.00 0.00 C ATOM 394 CG ASN A 28 -0.933 -3.036 -16.717 1.00 0.00 C ATOM 395 OD1 ASN A 28 -1.257 -3.441 -15.490 1.00 0.00 O flip ATOM 396 ND2 ASN A 28 -0.034 -3.569 -17.387 1.00 0.00 N flip ATOM 0 H ASN A 28 -1.071 -0.546 -14.444 1.00 0.00 H new ATOM 0 HA ASN A 28 -1.963 0.147 -17.004 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.739 -2.281 -17.568 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.281 -1.549 -18.208 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.178 -3.223 -18.323 1.00 0.00 H new ATOM 0 HD22 ASN A 28 0.493 -4.353 -17.002 1.00 0.00 H new ATOM 403 N LYS A 29 -3.167 -1.175 -14.307 1.00 0.00 N ATOM 404 CA LYS A 29 -4.325 -1.739 -13.612 1.00 0.00 C ATOM 405 C LYS A 29 -4.740 -0.834 -12.452 1.00 0.00 C ATOM 406 O LYS A 29 -3.883 -0.260 -11.773 1.00 0.00 O ATOM 407 CB LYS A 29 -4.022 -3.135 -13.064 1.00 0.00 C ATOM 408 CG LYS A 29 -2.837 -3.174 -12.098 1.00 0.00 C ATOM 409 CD LYS A 29 -1.905 -4.344 -12.344 1.00 0.00 C ATOM 410 CE LYS A 29 -2.562 -5.664 -12.377 1.00 0.00 C ATOM 411 NZ LYS A 29 -2.406 -6.327 -13.679 1.00 0.00 N ATOM 0 H LYS A 29 -2.313 -1.142 -13.750 1.00 0.00 H new ATOM 0 HA LYS A 29 -5.136 -1.812 -14.337 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.907 -3.515 -12.554 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -3.821 -3.807 -13.898 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.274 -2.245 -12.186 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.211 -3.225 -11.076 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.390 -4.187 -13.292 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -1.143 -4.353 -11.565 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.142 -6.297 -11.596 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.623 -5.546 -12.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -2.883 -7.251 -13.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -2.830 -5.736 -14.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -1.395 -6.464 -13.880 1.00 0.00 H new ATOM 425 N THR A 30 -6.000 -0.973 -12.041 1.00 0.00 N ATOM 426 CA THR A 30 -6.414 -0.577 -10.693 1.00 0.00 C ATOM 427 C THR A 30 -5.966 -1.626 -9.684 1.00 0.00 C ATOM 428 O THR A 30 -6.000 -2.826 -9.952 1.00 0.00 O ATOM 429 CB THR A 30 -7.980 -0.350 -10.617 1.00 0.00 C ATOM 430 OG1 THR A 30 -8.266 0.779 -11.505 1.00 0.00 O ATOM 431 CG2 THR A 30 -8.511 -0.116 -9.205 1.00 0.00 C ATOM 0 H THR A 30 -6.749 -1.355 -12.618 1.00 0.00 H new ATOM 0 HA THR A 30 -5.935 0.371 -10.449 1.00 0.00 H new ATOM 0 HB THR A 30 -8.497 -1.257 -10.931 1.00 0.00 H new ATOM 0 HG1 THR A 30 -9.228 0.965 -11.499 1.00 0.00 H new ATOM 0 HG21 THR A 30 -9.590 0.030 -9.242 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.283 -0.981 -8.583 1.00 0.00 H new ATOM 0 HG23 THR A 30 -8.039 0.770 -8.781 1.00 0.00 H new ATOM 439 N TYR A 31 -5.377 -1.145 -8.590 1.00 0.00 N ATOM 440 CA TYR A 31 -4.959 -2.033 -7.511 1.00 0.00 C ATOM 441 C TYR A 31 -6.014 -2.071 -6.415 1.00 0.00 C ATOM 442 O TYR A 31 -6.452 -1.039 -5.911 1.00 0.00 O ATOM 443 CB TYR A 31 -3.588 -1.607 -6.946 1.00 0.00 C ATOM 444 CG TYR A 31 -2.405 -2.176 -7.702 1.00 0.00 C ATOM 445 CD1 TYR A 31 -2.155 -3.549 -7.681 1.00 0.00 C ATOM 446 CD2 TYR A 31 -1.688 -1.394 -8.614 1.00 0.00 C ATOM 447 CE1 TYR A 31 -1.151 -4.115 -8.462 1.00 0.00 C ATOM 448 CE2 TYR A 31 -0.638 -1.934 -9.357 1.00 0.00 C ATOM 449 CZ TYR A 31 -0.401 -3.306 -9.305 1.00 0.00 C ATOM 450 OH TYR A 31 0.525 -3.908 -10.112 1.00 0.00 O ATOM 0 H TYR A 31 -5.181 -0.157 -8.430 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.852 -3.039 -7.917 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -3.524 -0.519 -6.958 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -3.524 -1.919 -5.904 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -2.753 -4.186 -7.046 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -1.952 -0.355 -8.745 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.957 -5.176 -8.412 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -0.015 -1.295 -9.966 1.00 0.00 H new ATOM 0 HH TYR A 31 0.806 -3.282 -10.811 1.00 0.00 H new ATOM 460 N GLY A 32 -6.261 -3.281 -5.909 1.00 0.00 N ATOM 461 CA GLY A 32 -7.284 -3.477 -4.890 1.00 0.00 C ATOM 462 C GLY A 32 -6.937 -2.692 -3.630 1.00 0.00 C ATOM 463 O GLY A 32 -7.354 -1.540 -3.474 1.00 0.00 O ATOM 0 H GLY A 32 -5.770 -4.130 -6.188 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.253 -3.155 -5.272 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.372 -4.537 -4.653 1.00 0.00 H new ATOM 467 N ASN A 33 -5.888 -3.159 -2.948 1.00 0.00 N ATOM 468 CA ASN A 33 -5.464 -2.527 -1.706 1.00 0.00 C ATOM 469 C ASN A 33 -3.959 -2.285 -1.714 1.00 0.00 C ATOM 470 O ASN A 33 -3.257 -2.676 -2.648 1.00 0.00 O ATOM 471 CB ASN A 33 -5.973 -3.284 -0.483 1.00 0.00 C ATOM 472 CG ASN A 33 -6.000 -4.789 -0.675 1.00 0.00 C ATOM 473 OD1 ASN A 33 -6.603 -5.294 -1.634 1.00 0.00 O ATOM 474 ND2 ASN A 33 -5.448 -5.518 0.296 1.00 0.00 N ATOM 0 H ASN A 33 -5.327 -3.961 -3.233 1.00 0.00 H new ATOM 0 HA ASN A 33 -5.927 -1.543 -1.634 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -5.341 -3.045 0.372 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -6.978 -2.938 -0.243 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.512 -6.536 0.269 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.962 -5.058 1.065 1.00 0.00 H new ATOM 481 N LYS A 34 -3.505 -1.483 -0.754 1.00 0.00 N ATOM 482 CA LYS A 34 -2.138 -0.977 -0.769 1.00 0.00 C ATOM 483 C LYS A 34 -1.138 -2.125 -0.711 1.00 0.00 C ATOM 484 O LYS A 34 -0.018 -2.016 -1.211 1.00 0.00 O ATOM 485 CB LYS A 34 -1.873 -0.025 0.400 1.00 0.00 C ATOM 486 CG LYS A 34 -0.634 0.851 0.217 1.00 0.00 C ATOM 487 CD LYS A 34 0.404 0.651 1.306 1.00 0.00 C ATOM 488 CE LYS A 34 0.060 1.259 2.605 1.00 0.00 C ATOM 489 NZ LYS A 34 -0.902 0.446 3.359 1.00 0.00 N ATOM 0 H LYS A 34 -4.063 -1.171 0.041 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.014 -0.427 -1.702 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -2.743 0.617 0.537 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.761 -0.609 1.313 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -0.183 0.633 -0.751 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.936 1.898 0.200 1.00 0.00 H new ATOM 0 HD2 LYS A 34 0.558 -0.418 1.450 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.352 1.066 0.966 1.00 0.00 H new ATOM 0 HE2 LYS A 34 0.967 1.387 3.196 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -0.357 2.253 2.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -0.758 0.594 4.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -1.870 0.726 3.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.761 -0.559 3.132 1.00 0.00 H new ATOM 503 N CYS A 35 -1.658 -3.304 -0.366 1.00 0.00 N ATOM 504 CA CYS A 35 -0.846 -4.512 -0.344 1.00 0.00 C ATOM 505 C CYS A 35 -0.525 -4.964 -1.764 1.00 0.00 C ATOM 506 O CYS A 35 0.613 -4.868 -2.221 1.00 0.00 O ATOM 507 CB CYS A 35 -1.534 -5.618 0.455 1.00 0.00 C ATOM 508 SG CYS A 35 -1.313 -5.497 2.246 1.00 0.00 S ATOM 0 H CYS A 35 -2.633 -3.443 -0.100 1.00 0.00 H new ATOM 0 HA CYS A 35 0.096 -4.287 0.156 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.601 -5.601 0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.153 -6.582 0.119 1.00 0.00 H new ATOM 0 HG CYS A 35 -1.936 -6.479 2.827 1.00 0.00 H new ATOM 513 N ASN A 36 -1.582 -5.250 -2.520 1.00 0.00 N ATOM 514 CA ASN A 36 -1.431 -5.710 -3.892 1.00 0.00 C ATOM 515 C ASN A 36 -0.729 -4.658 -4.741 1.00 0.00 C ATOM 516 O ASN A 36 0.018 -4.981 -5.666 1.00 0.00 O ATOM 517 CB ASN A 36 -2.759 -6.197 -4.470 1.00 0.00 C ATOM 518 CG ASN A 36 -3.139 -7.589 -4.005 1.00 0.00 C ATOM 519 OD1 ASN A 36 -3.179 -8.537 -4.804 1.00 0.00 O ATOM 520 ND2 ASN A 36 -3.413 -7.725 -2.707 1.00 0.00 N ATOM 0 H ASN A 36 -2.549 -5.171 -2.204 1.00 0.00 H new ATOM 0 HA ASN A 36 -0.780 -6.584 -3.901 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -3.548 -5.499 -4.189 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.699 -6.188 -5.558 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.669 -8.639 -2.333 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.367 -6.915 -2.088 1.00 0.00 H new ATOM 527 N PHE A 37 -0.856 -3.407 -4.317 1.00 0.00 N ATOM 528 CA PHE A 37 -0.080 -2.317 -4.907 1.00 0.00 C ATOM 529 C PHE A 37 1.412 -2.561 -4.683 1.00 0.00 C ATOM 530 O PHE A 37 2.201 -2.486 -5.633 1.00 0.00 O ATOM 531 CB PHE A 37 -0.475 -0.932 -4.346 1.00 0.00 C ATOM 532 CG PHE A 37 0.313 0.207 -4.928 1.00 0.00 C ATOM 533 CD1 PHE A 37 0.206 0.422 -6.304 1.00 0.00 C ATOM 534 CD2 PHE A 37 1.223 0.961 -4.186 1.00 0.00 C ATOM 535 CE1 PHE A 37 0.984 1.377 -6.940 1.00 0.00 C ATOM 536 CE2 PHE A 37 2.041 1.908 -4.813 1.00 0.00 C ATOM 537 CZ PHE A 37 1.928 2.095 -6.201 1.00 0.00 C ATOM 0 H PHE A 37 -1.487 -3.120 -3.569 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.302 -2.307 -5.974 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.535 -0.762 -4.536 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -0.342 -0.938 -3.264 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.493 -0.165 -6.881 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.297 0.813 -3.119 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.862 1.564 -7.997 1.00 0.00 H new ATOM 0 HE2 PHE A 37 2.749 2.487 -4.238 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.576 2.800 -6.701 1.00 0.00 H new ATOM 547 N CYS A 38 1.817 -2.513 -3.415 1.00 0.00 N ATOM 548 CA CYS A 38 3.220 -2.299 -3.066 1.00 0.00 C ATOM 549 C CYS A 38 4.071 -3.481 -3.511 1.00 0.00 C ATOM 550 O CYS A 38 5.302 -3.391 -3.549 1.00 0.00 O ATOM 551 CB CYS A 38 3.374 -2.028 -1.572 1.00 0.00 C ATOM 552 SG CYS A 38 2.702 -0.440 -1.027 1.00 0.00 S ATOM 0 H CYS A 38 1.195 -2.619 -2.614 1.00 0.00 H new ATOM 0 HA CYS A 38 3.576 -1.416 -3.597 1.00 0.00 H new ATOM 0 HB2 CYS A 38 2.881 -2.827 -1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 38 4.433 -2.068 -1.315 1.00 0.00 H new ATOM 557 N ASN A 39 3.447 -4.662 -3.492 1.00 0.00 N ATOM 558 CA ASN A 39 4.140 -5.880 -3.895 1.00 0.00 C ATOM 559 C ASN A 39 4.346 -5.891 -5.408 1.00 0.00 C ATOM 560 O ASN A 39 5.388 -6.339 -5.894 1.00 0.00 O ATOM 561 CB ASN A 39 3.460 -7.128 -3.346 1.00 0.00 C ATOM 562 CG ASN A 39 1.944 -7.068 -3.410 1.00 0.00 C ATOM 563 OD1 ASN A 39 1.364 -6.921 -4.498 1.00 0.00 O ATOM 564 ND2 ASN A 39 1.297 -7.375 -2.284 1.00 0.00 N ATOM 0 H ASN A 39 2.477 -4.796 -3.206 1.00 0.00 H new ATOM 0 HA ASN A 39 5.134 -5.891 -3.448 1.00 0.00 H new ATOM 0 HB2 ASN A 39 3.806 -7.997 -3.906 1.00 0.00 H new ATOM 0 HB3 ASN A 39 3.767 -7.274 -2.310 1.00 0.00 H new ATOM 0 HD21 ASN A 39 0.285 -7.499 -2.295 1.00 0.00 H new ATOM 0 HD22 ASN A 39 1.815 -7.486 -1.412 1.00 0.00 H new ATOM 571 N ALA A 40 3.493 -5.143 -6.101 1.00 0.00 N ATOM 572 CA ALA A 40 3.728 -4.814 -7.503 1.00 0.00 C ATOM 573 C ALA A 40 4.908 -3.858 -7.631 1.00 0.00 C ATOM 574 O ALA A 40 5.756 -4.012 -8.511 1.00 0.00 O ATOM 575 CB ALA A 40 2.466 -4.218 -8.119 1.00 0.00 C ATOM 0 H ALA A 40 2.633 -4.753 -5.715 1.00 0.00 H new ATOM 0 HA ALA A 40 3.974 -5.726 -8.047 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.651 -3.976 -9.165 1.00 0.00 H new ATOM 0 HB2 ALA A 40 1.652 -4.940 -8.052 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.191 -3.311 -7.580 1.00 0.00 H new ATOM 581 N VAL A 41 5.112 -3.072 -6.571 1.00 0.00 N ATOM 582 CA VAL A 41 6.182 -2.084 -6.568 1.00 0.00 C ATOM 583 C VAL A 41 7.533 -2.758 -6.358 1.00 0.00 C ATOM 584 O VAL A 41 8.531 -2.386 -6.974 1.00 0.00 O ATOM 585 CB VAL A 41 5.887 -0.969 -5.542 1.00 0.00 C ATOM 586 CG1 VAL A 41 7.013 0.054 -5.451 1.00 0.00 C ATOM 587 CG2 VAL A 41 4.558 -0.286 -5.825 1.00 0.00 C ATOM 0 H VAL A 41 4.556 -3.103 -5.716 1.00 0.00 H new ATOM 0 HA VAL A 41 6.230 -1.599 -7.543 1.00 0.00 H new ATOM 0 HB VAL A 41 5.818 -1.458 -4.570 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.754 0.816 -4.715 1.00 0.00 H new ATOM 0 HG12 VAL A 41 7.934 -0.445 -5.149 1.00 0.00 H new ATOM 0 HG13 VAL A 41 7.157 0.524 -6.424 1.00 0.00 H new ATOM 0 HG21 VAL A 41 4.384 0.493 -5.083 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.582 0.159 -6.820 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.754 -1.020 -5.776 1.00 0.00 H new ATOM 597 N VAL A 42 7.573 -3.668 -5.388 1.00 0.00 N ATOM 598 CA VAL A 42 8.833 -4.265 -4.966 1.00 0.00 C ATOM 599 C VAL A 42 9.360 -5.205 -6.054 1.00 0.00 C ATOM 600 O VAL A 42 10.497 -5.055 -6.507 1.00 0.00 O ATOM 601 CB VAL A 42 8.688 -4.943 -3.592 1.00 0.00 C ATOM 602 CG1 VAL A 42 8.185 -3.990 -2.514 1.00 0.00 C ATOM 603 CG2 VAL A 42 7.815 -6.186 -3.665 1.00 0.00 C ATOM 0 H VAL A 42 6.753 -4.005 -4.884 1.00 0.00 H new ATOM 0 HA VAL A 42 9.580 -3.482 -4.836 1.00 0.00 H new ATOM 0 HB VAL A 42 9.693 -5.251 -3.302 1.00 0.00 H new ATOM 0 HG11 VAL A 42 8.102 -4.523 -1.567 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.886 -3.162 -2.404 1.00 0.00 H new ATOM 0 HG13 VAL A 42 7.207 -3.602 -2.799 1.00 0.00 H new ATOM 0 HG21 VAL A 42 7.738 -6.635 -2.675 1.00 0.00 H new ATOM 0 HG22 VAL A 42 6.821 -5.912 -4.018 1.00 0.00 H new ATOM 0 HG23 VAL A 42 8.260 -6.903 -4.355 1.00 0.00 H new ATOM 613 N GLU A 43 8.411 -5.868 -6.718 1.00 0.00 N ATOM 614 CA GLU A 43 8.703 -6.607 -7.936 1.00 0.00 C ATOM 615 C GLU A 43 9.239 -5.665 -9.013 1.00 0.00 C ATOM 616 O GLU A 43 9.883 -6.105 -9.968 1.00 0.00 O ATOM 617 CB GLU A 43 7.405 -7.287 -8.389 1.00 0.00 C ATOM 618 CG GLU A 43 6.917 -8.519 -7.878 1.00 0.00 C ATOM 619 CD GLU A 43 7.336 -8.896 -6.489 1.00 0.00 C ATOM 620 OE1 GLU A 43 7.171 -8.191 -5.509 1.00 0.00 O ATOM 621 OE2 GLU A 43 7.877 -10.022 -6.447 1.00 0.00 O ATOM 0 H GLU A 43 7.434 -5.905 -6.428 1.00 0.00 H new ATOM 0 HA GLU A 43 9.471 -7.359 -7.756 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.611 -6.558 -8.227 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.497 -7.423 -9.467 1.00 0.00 H new ATOM 0 HG2 GLU A 43 5.828 -8.489 -7.906 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.232 -9.314 -8.554 1.00 0.00 H new ATOM 628 N SER A 44 8.728 -4.438 -8.994 1.00 0.00 N ATOM 629 CA SER A 44 8.959 -3.496 -10.080 1.00 0.00 C ATOM 630 C SER A 44 10.412 -3.020 -10.069 1.00 0.00 C ATOM 631 O SER A 44 10.939 -2.603 -11.104 1.00 0.00 O ATOM 632 CB SER A 44 7.999 -2.315 -10.010 1.00 0.00 C ATOM 633 OG SER A 44 7.328 -2.117 -11.241 1.00 0.00 O ATOM 0 H SER A 44 8.150 -4.074 -8.236 1.00 0.00 H new ATOM 0 HA SER A 44 8.769 -4.013 -11.020 1.00 0.00 H new ATOM 0 HB2 SER A 44 7.268 -2.485 -9.220 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.550 -1.412 -9.746 1.00 0.00 H new ATOM 0 HG SER A 44 6.587 -2.754 -11.316 1.00 0.00 H new ATOM 639 N ASN A 45 10.928 -2.799 -8.863 1.00 0.00 N ATOM 640 CA ASN A 45 12.147 -2.020 -8.681 1.00 0.00 C ATOM 641 C ASN A 45 11.890 -0.553 -9.013 1.00 0.00 C ATOM 642 O ASN A 45 12.828 0.230 -9.175 1.00 0.00 O ATOM 643 CB ASN A 45 13.324 -2.635 -9.430 1.00 0.00 C ATOM 644 CG ASN A 45 14.554 -2.828 -8.562 1.00 0.00 C ATOM 645 OD1 ASN A 45 14.885 -3.957 -8.174 1.00 0.00 O ATOM 646 ND2 ASN A 45 15.202 -1.720 -8.205 1.00 0.00 N ATOM 0 H ASN A 45 10.519 -3.149 -7.997 1.00 0.00 H new ATOM 0 HA ASN A 45 12.440 -2.050 -7.631 1.00 0.00 H new ATOM 0 HB2 ASN A 45 13.022 -3.599 -9.839 1.00 0.00 H new ATOM 0 HB3 ASN A 45 13.581 -1.997 -10.275 1.00 0.00 H new ATOM 0 HD21 ASN A 45 16.010 -1.779 -7.585 1.00 0.00 H new ATOM 0 HD22 ASN A 45 14.890 -0.813 -8.552 1.00 0.00 H new ATOM 653 N GLY A 46 10.626 -0.154 -8.903 1.00 0.00 N ATOM 654 CA GLY A 46 10.272 1.261 -8.907 1.00 0.00 C ATOM 655 C GLY A 46 10.100 1.762 -10.338 1.00 0.00 C ATOM 656 O GLY A 46 10.302 2.946 -10.618 1.00 0.00 O ATOM 0 H GLY A 46 9.833 -0.788 -8.810 1.00 0.00 H new ATOM 0 HA2 GLY A 46 9.349 1.413 -8.348 1.00 0.00 H new ATOM 0 HA3 GLY A 46 11.048 1.838 -8.404 1.00 0.00 H new ATOM 660 N THR A 47 9.471 0.928 -11.163 1.00 0.00 N ATOM 661 CA THR A 47 8.954 1.370 -12.453 1.00 0.00 C ATOM 662 C THR A 47 7.451 1.608 -12.366 1.00 0.00 C ATOM 663 O THR A 47 6.887 2.403 -13.117 1.00 0.00 O ATOM 664 CB THR A 47 9.290 0.328 -13.600 1.00 0.00 C ATOM 665 OG1 THR A 47 9.073 1.037 -14.861 1.00 0.00 O ATOM 666 CG2 THR A 47 8.477 -0.963 -13.518 1.00 0.00 C ATOM 0 H THR A 47 9.308 -0.058 -10.960 1.00 0.00 H new ATOM 0 HA THR A 47 9.444 2.309 -12.708 1.00 0.00 H new ATOM 0 HB THR A 47 10.320 -0.015 -13.502 1.00 0.00 H new ATOM 0 HG1 THR A 47 9.268 0.437 -15.611 1.00 0.00 H new ATOM 0 HG21 THR A 47 8.763 -1.625 -14.335 1.00 0.00 H new ATOM 0 HG22 THR A 47 8.673 -1.456 -12.566 1.00 0.00 H new ATOM 0 HG23 THR A 47 7.415 -0.730 -13.594 1.00 0.00 H new ATOM 674 N LEU A 48 6.784 0.722 -11.627 1.00 0.00 N ATOM 675 CA LEU A 48 5.339 0.810 -11.462 1.00 0.00 C ATOM 676 C LEU A 48 4.962 2.113 -10.771 1.00 0.00 C ATOM 677 O LEU A 48 4.842 3.160 -11.409 1.00 0.00 O ATOM 678 CB LEU A 48 4.884 -0.457 -10.713 1.00 0.00 C ATOM 679 CG LEU A 48 3.541 -0.419 -10.020 1.00 0.00 C ATOM 680 CD1 LEU A 48 2.480 -1.158 -10.831 1.00 0.00 C ATOM 681 CD2 LEU A 48 3.658 -1.053 -8.636 1.00 0.00 C ATOM 0 H LEU A 48 7.220 -0.059 -11.137 1.00 0.00 H new ATOM 0 HA LEU A 48 4.819 0.841 -12.420 1.00 0.00 H new ATOM 0 HB2 LEU A 48 4.870 -1.281 -11.426 1.00 0.00 H new ATOM 0 HB3 LEU A 48 5.641 -0.695 -9.965 1.00 0.00 H new ATOM 0 HG LEU A 48 3.237 0.623 -9.926 1.00 0.00 H new ATOM 0 HD11 LEU A 48 1.525 -1.113 -10.307 1.00 0.00 H new ATOM 0 HD12 LEU A 48 2.379 -0.690 -11.810 1.00 0.00 H new ATOM 0 HD13 LEU A 48 2.777 -2.199 -10.956 1.00 0.00 H new ATOM 0 HD21 LEU A 48 2.688 -1.024 -8.139 1.00 0.00 H new ATOM 0 HD22 LEU A 48 3.983 -2.088 -8.736 1.00 0.00 H new ATOM 0 HD23 LEU A 48 4.386 -0.500 -8.043 1.00 0.00 H new ATOM 693 N THR A 49 4.971 2.076 -9.441 1.00 0.00 N ATOM 694 CA THR A 49 4.754 3.273 -8.644 1.00 0.00 C ATOM 695 C THR A 49 3.323 3.775 -8.813 1.00 0.00 C ATOM 696 O THR A 49 2.553 3.226 -9.604 1.00 0.00 O ATOM 697 CB THR A 49 5.791 4.416 -9.012 1.00 0.00 C ATOM 698 OG1 THR A 49 6.934 3.782 -9.633 1.00 0.00 O ATOM 699 CG2 THR A 49 6.147 5.332 -7.843 1.00 0.00 C ATOM 0 H THR A 49 5.127 1.228 -8.895 1.00 0.00 H new ATOM 0 HA THR A 49 4.912 3.007 -7.599 1.00 0.00 H new ATOM 0 HB THR A 49 5.333 5.109 -9.717 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.595 4.464 -9.875 1.00 0.00 H new ATOM 0 HG21 THR A 49 6.860 6.086 -8.176 1.00 0.00 H new ATOM 0 HG22 THR A 49 5.245 5.822 -7.477 1.00 0.00 H new ATOM 0 HG23 THR A 49 6.590 4.742 -7.041 1.00 0.00 H new ATOM 707 N LEU A 50 2.915 4.650 -7.898 1.00 0.00 N ATOM 708 CA LEU A 50 1.512 5.027 -7.778 1.00 0.00 C ATOM 709 C LEU A 50 1.191 6.178 -8.726 1.00 0.00 C ATOM 710 O LEU A 50 1.802 7.245 -8.658 1.00 0.00 O ATOM 711 CB LEU A 50 1.231 5.335 -6.300 1.00 0.00 C ATOM 712 CG LEU A 50 -0.014 6.144 -5.982 1.00 0.00 C ATOM 713 CD1 LEU A 50 -1.241 5.249 -5.889 1.00 0.00 C ATOM 714 CD2 LEU A 50 0.202 6.878 -4.662 1.00 0.00 C ATOM 0 H LEU A 50 3.535 5.110 -7.231 1.00 0.00 H new ATOM 0 HA LEU A 50 0.849 4.216 -8.079 1.00 0.00 H new ATOM 0 HB2 LEU A 50 1.164 4.388 -5.765 1.00 0.00 H new ATOM 0 HB3 LEU A 50 2.092 5.868 -5.897 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.188 6.861 -6.785 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -2.117 5.856 -5.660 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -1.392 4.738 -6.840 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -1.094 4.511 -5.100 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -0.686 7.463 -4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 50 0.385 6.153 -3.868 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.062 7.542 -4.752 1.00 0.00 H new ATOM 726 N SER A 51 0.036 6.055 -9.381 1.00 0.00 N ATOM 727 CA SER A 51 -0.436 7.095 -10.284 1.00 0.00 C ATOM 728 C SER A 51 -1.340 8.075 -9.541 1.00 0.00 C ATOM 729 O SER A 51 -1.070 9.275 -9.494 1.00 0.00 O ATOM 730 CB SER A 51 -1.144 6.502 -11.496 1.00 0.00 C ATOM 731 OG SER A 51 -1.470 7.498 -12.446 1.00 0.00 O ATOM 0 H SER A 51 -0.584 5.249 -9.301 1.00 0.00 H new ATOM 0 HA SER A 51 0.432 7.642 -10.653 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.505 5.751 -11.960 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.053 5.993 -11.175 1.00 0.00 H new ATOM 0 HG SER A 51 -1.921 7.085 -13.211 1.00 0.00 H new ATOM 737 N HIS A 52 -2.223 7.506 -8.720 1.00 0.00 N ATOM 738 CA HIS A 52 -3.123 8.310 -7.905 1.00 0.00 C ATOM 739 C HIS A 52 -3.979 7.409 -7.019 1.00 0.00 C ATOM 740 O HIS A 52 -4.479 6.376 -7.467 1.00 0.00 O ATOM 741 CB HIS A 52 -4.059 9.228 -8.734 1.00 0.00 C ATOM 742 CG HIS A 52 -4.840 8.458 -9.764 1.00 0.00 C ATOM 743 ND1 HIS A 52 -6.197 8.577 -9.939 1.00 0.00 N ATOM 744 CD2 HIS A 52 -4.466 7.364 -10.475 1.00 0.00 C ATOM 745 CE1 HIS A 52 -6.603 7.662 -10.805 1.00 0.00 C ATOM 746 NE2 HIS A 52 -5.576 6.913 -11.139 1.00 0.00 N ATOM 0 H HIS A 52 -2.331 6.498 -8.605 1.00 0.00 H new ATOM 0 HA HIS A 52 -2.483 8.955 -7.303 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -4.750 9.740 -8.064 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -3.466 9.997 -9.229 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -6.796 9.261 -9.476 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.478 6.930 -10.511 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -7.611 7.550 -11.176 1.00 0.00 H new ATOM 755 N PHE A 53 -4.351 7.946 -5.860 1.00 0.00 N ATOM 756 CA PHE A 53 -5.250 7.247 -4.953 1.00 0.00 C ATOM 757 C PHE A 53 -6.690 7.336 -5.460 1.00 0.00 C ATOM 758 O PHE A 53 -6.976 8.076 -6.404 1.00 0.00 O ATOM 759 CB PHE A 53 -5.197 7.771 -3.496 1.00 0.00 C ATOM 760 CG PHE A 53 -3.820 7.682 -2.906 1.00 0.00 C ATOM 761 CD1 PHE A 53 -2.748 8.463 -3.337 1.00 0.00 C ATOM 762 CD2 PHE A 53 -3.612 6.726 -1.907 1.00 0.00 C ATOM 763 CE1 PHE A 53 -1.515 8.400 -2.679 1.00 0.00 C ATOM 764 CE2 PHE A 53 -2.384 6.610 -1.277 1.00 0.00 C ATOM 765 CZ PHE A 53 -1.335 7.451 -1.658 1.00 0.00 C ATOM 0 H PHE A 53 -4.044 8.861 -5.529 1.00 0.00 H new ATOM 0 HA PHE A 53 -4.908 6.212 -4.936 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -5.533 8.808 -3.473 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -5.891 7.198 -2.881 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.871 9.121 -4.185 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -4.420 6.069 -1.623 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -0.713 9.071 -2.952 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -2.238 5.876 -0.498 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.378 7.371 -1.164 1.00 0.00 H new ATOM 775 N GLY A 54 -7.508 6.384 -5.019 1.00 0.00 N ATOM 776 CA GLY A 54 -8.788 6.115 -5.670 1.00 0.00 C ATOM 777 C GLY A 54 -8.571 5.339 -6.961 1.00 0.00 C ATOM 778 O GLY A 54 -7.478 5.333 -7.526 1.00 0.00 O ATOM 0 H GLY A 54 -7.309 5.787 -4.216 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.432 5.546 -5.000 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -9.300 7.054 -5.883 1.00 0.00 H new ATOM 782 N LYS A 55 -9.663 4.794 -7.490 1.00 0.00 N ATOM 783 CA LYS A 55 -9.621 4.078 -8.754 1.00 0.00 C ATOM 784 C LYS A 55 -9.212 5.024 -9.886 1.00 0.00 C ATOM 785 O LYS A 55 -8.762 6.143 -9.637 1.00 0.00 O ATOM 786 CB LYS A 55 -10.964 3.441 -9.107 1.00 0.00 C ATOM 787 CG LYS A 55 -11.549 2.566 -7.998 1.00 0.00 C ATOM 788 CD LYS A 55 -11.926 1.176 -8.471 1.00 0.00 C ATOM 789 CE LYS A 55 -12.812 1.142 -9.649 1.00 0.00 C ATOM 790 NZ LYS A 55 -13.877 2.150 -9.568 1.00 0.00 N ATOM 0 H LYS A 55 -10.587 4.837 -7.060 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.886 3.282 -8.638 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -11.677 4.230 -9.347 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -10.843 2.837 -10.006 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -10.824 2.483 -7.189 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.432 3.055 -7.586 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.014 0.627 -8.704 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.414 0.649 -7.651 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -12.223 1.310 -10.550 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -13.257 0.151 -9.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.675 1.861 -10.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.200 2.236 -8.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.512 3.068 -9.894 1.00 0.00 H new ATOM 804 N CYS A 56 -9.160 4.480 -11.099 1.00 0.00 N ATOM 805 CA CYS A 56 -8.307 5.064 -12.148 1.00 0.00 C ATOM 806 C CYS A 56 -9.074 6.148 -12.893 1.00 0.00 C ATOM 807 O CYS A 56 -8.492 6.847 -13.734 1.00 0.00 O ATOM 808 CB CYS A 56 -7.804 3.973 -13.084 1.00 0.00 C ATOM 809 SG CYS A 56 -6.142 4.227 -13.749 1.00 0.00 S ATOM 810 OXT CYS A 56 -10.242 6.409 -12.569 1.00 0.00 O ATOM 0 H CYS A 56 -9.684 3.653 -11.383 1.00 0.00 H new ATOM 0 HA CYS A 56 -7.433 5.530 -11.693 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.822 3.023 -12.550 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -8.501 3.883 -13.918 1.00 0.00 H new