USER MOD reduce.3.24.130724 H: found=0, std=0, add=496, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 485 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 20 HIS : no HE2:sc= 1.05 K(o=1,f=-3.2!) USER MOD Set 1.2: A 53 HIS : no HD1:sc= 0 X(o=1,f=1) USER MOD Set 2.1: A 45 HIS : no HD1:sc= -0.162 K(o=-0.7,f=-8.8!) USER MOD Set 2.2: A 50 LYS NZ :NH3+ -134:sc= -0.0612 (180deg=0) USER MOD Set 2.3: A 66 HIS : no HE2:sc= -0.477 K(o=-0.7,f=-6!) USER MOD Set 3.1: A 17 HIS : no HE2:sc= 0 X(o=-0.67,f=-0.69) USER MOD Set 3.2: A 30 HIS : no HD1:sc= -0.668 K(o=-0.67,f=-1.7) USER MOD Set 4.1: A 5 THR OG1 : rot -120:sc= 0.0497 USER MOD Set 4.2: A 12 ASN : amide:sc= -1.71 X(o=-1.7,f=-1.3) USER MOD Single : A 6 TYR OH : rot 66:sc= 1.63 USER MOD Single : A 8 ASN : amide:sc= -1.62 K(o=-1.6,f=-7.4!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.00515 USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.03 (180deg=0.918) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc=-0.00409 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 151:sc= -0.0722 (180deg=-0.271) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0075 USER MOD Single : A 46 LYS NZ :NH3+ -158:sc= 1.14 (180deg=0.889) USER MOD Single : A 49 CYS SG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -163:sc= -0.356 (180deg=-0.519) USER MOD Single : A 55 SER OG : rot 41:sc= 1.15 USER MOD Single : A 56 ASN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD Single : A 57 ASN : amide:sc= -0.296 X(o=-0.3,f=-0.3) USER MOD Single : A 60 THR OG1 : rot 180:sc= -0.0299 USER MOD Single : A 61 LYS NZ :NH3+ -118:sc= 0.11 (180deg=-0.11) USER MOD Single : A 62 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 CYS SG : rot 180:sc= -0.272 USER MOD Single : A 68 LYS NZ :NH3+ 130:sc= 0.376 (180deg=-0.461!) USER MOD ----------------------------------------------------------------- ATOM 13 N ASP A 2 8.779 2.989 -8.230 1.00 0.00 N ATOM 14 CA ASP A 2 8.489 1.974 -9.241 1.00 0.00 C ATOM 15 C ASP A 2 7.984 0.626 -8.696 1.00 0.00 C ATOM 16 O ASP A 2 6.781 0.379 -8.733 1.00 0.00 O ATOM 17 CB ASP A 2 9.648 1.865 -10.235 1.00 0.00 C ATOM 18 CG ASP A 2 9.210 1.168 -11.512 1.00 0.00 C ATOM 19 OD1 ASP A 2 8.983 -0.056 -11.445 1.00 0.00 O ATOM 20 OD2 ASP A 2 9.093 1.884 -12.530 1.00 0.00 O ATOM 0 HA ASP A 2 7.617 2.325 -9.792 1.00 0.00 H new ATOM 0 HB2 ASP A 2 10.024 2.861 -10.471 1.00 0.00 H new ATOM 0 HB3 ASP A 2 10.471 1.314 -9.780 1.00 0.00 H new ATOM 25 N VAL A 3 8.856 -0.192 -8.109 1.00 0.00 N ATOM 26 CA VAL A 3 8.479 -1.327 -7.275 1.00 0.00 C ATOM 27 C VAL A 3 9.355 -1.269 -6.022 1.00 0.00 C ATOM 28 O VAL A 3 10.573 -1.143 -6.131 1.00 0.00 O ATOM 29 CB VAL A 3 8.607 -2.673 -8.021 1.00 0.00 C ATOM 30 CG1 VAL A 3 7.604 -2.785 -9.174 1.00 0.00 C ATOM 31 CG2 VAL A 3 10.011 -2.953 -8.574 1.00 0.00 C ATOM 0 H VAL A 3 9.865 -0.080 -8.203 1.00 0.00 H new ATOM 0 HA VAL A 3 7.425 -1.263 -7.003 1.00 0.00 H new ATOM 0 HB VAL A 3 8.392 -3.420 -7.257 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.728 -3.747 -9.672 1.00 0.00 H new ATOM 0 HG12 VAL A 3 6.590 -2.707 -8.783 1.00 0.00 H new ATOM 0 HG13 VAL A 3 7.780 -1.981 -9.889 1.00 0.00 H new ATOM 0 HG21 VAL A 3 10.016 -3.917 -9.083 1.00 0.00 H new ATOM 0 HG22 VAL A 3 10.287 -2.169 -9.279 1.00 0.00 H new ATOM 0 HG23 VAL A 3 10.728 -2.972 -7.753 1.00 0.00 H new ATOM 41 N VAL A 4 8.748 -1.324 -4.834 1.00 0.00 N ATOM 42 CA VAL A 4 9.473 -1.405 -3.569 1.00 0.00 C ATOM 43 C VAL A 4 8.832 -2.512 -2.753 1.00 0.00 C ATOM 44 O VAL A 4 7.732 -2.967 -3.074 1.00 0.00 O ATOM 45 CB VAL A 4 9.474 -0.047 -2.835 1.00 0.00 C ATOM 46 CG1 VAL A 4 10.063 -0.090 -1.413 1.00 0.00 C ATOM 47 CG2 VAL A 4 10.321 0.958 -3.610 1.00 0.00 C ATOM 0 H VAL A 4 7.734 -1.313 -4.725 1.00 0.00 H new ATOM 0 HA VAL A 4 10.524 -1.640 -3.737 1.00 0.00 H new ATOM 0 HB VAL A 4 8.423 0.232 -2.768 1.00 0.00 H new ATOM 0 HG11 VAL A 4 10.024 0.906 -0.973 1.00 0.00 H new ATOM 0 HG12 VAL A 4 9.484 -0.781 -0.800 1.00 0.00 H new ATOM 0 HG13 VAL A 4 11.099 -0.426 -1.458 1.00 0.00 H new ATOM 0 HG21 VAL A 4 10.319 1.915 -3.088 1.00 0.00 H new ATOM 0 HG22 VAL A 4 11.344 0.589 -3.687 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.906 1.089 -4.610 1.00 0.00 H new ATOM 57 N THR A 5 9.520 -2.935 -1.693 1.00 0.00 N ATOM 58 CA THR A 5 8.880 -3.604 -0.592 1.00 0.00 C ATOM 59 C THR A 5 9.171 -2.907 0.726 1.00 0.00 C ATOM 60 O THR A 5 10.284 -2.453 0.980 1.00 0.00 O ATOM 61 CB THR A 5 9.293 -5.085 -0.542 1.00 0.00 C ATOM 62 OG1 THR A 5 8.879 -5.649 0.685 1.00 0.00 O ATOM 63 CG2 THR A 5 10.808 -5.292 -0.666 1.00 0.00 C ATOM 0 H THR A 5 10.528 -2.819 -1.586 1.00 0.00 H new ATOM 0 HA THR A 5 7.803 -3.558 -0.752 1.00 0.00 H new ATOM 0 HB THR A 5 8.813 -5.568 -1.393 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.661 -5.981 1.173 1.00 0.00 H new ATOM 0 HG21 THR A 5 11.034 -6.357 -0.624 1.00 0.00 H new ATOM 0 HG22 THR A 5 11.154 -4.885 -1.616 1.00 0.00 H new ATOM 0 HG23 THR A 5 11.313 -4.781 0.153 1.00 0.00 H new ATOM 71 N TYR A 6 8.155 -2.906 1.584 1.00 0.00 N ATOM 72 CA TYR A 6 8.301 -2.634 2.998 1.00 0.00 C ATOM 73 C TYR A 6 8.946 -3.859 3.640 1.00 0.00 C ATOM 74 O TYR A 6 8.245 -4.757 4.110 1.00 0.00 O ATOM 75 CB TYR A 6 6.934 -2.326 3.609 1.00 0.00 C ATOM 76 CG TYR A 6 6.140 -1.293 2.843 1.00 0.00 C ATOM 77 CD1 TYR A 6 6.585 0.038 2.774 1.00 0.00 C ATOM 78 CD2 TYR A 6 5.047 -1.697 2.063 1.00 0.00 C ATOM 79 CE1 TYR A 6 5.849 0.984 2.041 1.00 0.00 C ATOM 80 CE2 TYR A 6 4.298 -0.755 1.352 1.00 0.00 C ATOM 81 CZ TYR A 6 4.668 0.596 1.386 1.00 0.00 C ATOM 82 OH TYR A 6 4.026 1.472 0.571 1.00 0.00 O ATOM 0 H TYR A 6 7.193 -3.098 1.305 1.00 0.00 H new ATOM 0 HA TYR A 6 8.933 -1.763 3.171 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.355 -3.248 3.663 1.00 0.00 H new ATOM 0 HB3 TYR A 6 7.074 -1.977 4.632 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.491 0.333 3.283 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.782 -2.743 2.011 1.00 0.00 H new ATOM 0 HE1 TYR A 6 6.190 2.007 1.981 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.438 -1.067 0.779 1.00 0.00 H new ATOM 0 HH TYR A 6 4.588 1.666 -0.208 1.00 0.00 H new ATOM 92 N GLU A 7 10.278 -3.943 3.586 1.00 0.00 N ATOM 93 CA GLU A 7 10.993 -5.050 4.197 1.00 0.00 C ATOM 94 C GLU A 7 10.636 -5.153 5.684 1.00 0.00 C ATOM 95 O GLU A 7 10.714 -4.172 6.417 1.00 0.00 O ATOM 96 CB GLU A 7 12.500 -4.968 3.925 1.00 0.00 C ATOM 97 CG GLU A 7 13.144 -3.621 4.283 1.00 0.00 C ATOM 98 CD GLU A 7 14.661 -3.705 4.178 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.233 -4.518 4.936 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.217 -2.973 3.332 1.00 0.00 O ATOM 0 H GLU A 7 10.875 -3.256 3.125 1.00 0.00 H new ATOM 0 HA GLU A 7 10.672 -5.983 3.733 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.000 -5.756 4.488 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.676 -5.170 2.869 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.771 -2.845 3.615 1.00 0.00 H new ATOM 0 HG3 GLU A 7 12.860 -3.334 5.295 1.00 0.00 H new ATOM 107 N ASN A 8 10.176 -6.333 6.112 1.00 0.00 N ATOM 108 CA ASN A 8 9.596 -6.536 7.431 1.00 0.00 C ATOM 109 C ASN A 8 9.593 -8.021 7.772 1.00 0.00 C ATOM 110 O ASN A 8 9.750 -8.866 6.883 1.00 0.00 O ATOM 111 CB ASN A 8 8.182 -5.951 7.503 1.00 0.00 C ATOM 112 CG ASN A 8 7.136 -6.827 6.834 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.781 -7.903 7.315 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.643 -6.380 5.692 1.00 0.00 N ATOM 0 H ASN A 8 10.199 -7.179 5.542 1.00 0.00 H new ATOM 0 HA ASN A 8 10.205 -6.011 8.167 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.909 -5.805 8.548 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.178 -4.968 7.032 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.950 -6.931 5.186 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.956 -5.484 5.317 1.00 0.00 H new ATOM 121 N LYS A 9 9.399 -8.308 9.060 1.00 0.00 N ATOM 122 CA LYS A 9 9.638 -9.585 9.705 1.00 0.00 C ATOM 123 C LYS A 9 8.573 -10.619 9.343 1.00 0.00 C ATOM 124 O LYS A 9 8.824 -11.816 9.454 1.00 0.00 O ATOM 125 CB LYS A 9 9.653 -9.351 11.228 1.00 0.00 C ATOM 126 CG LYS A 9 10.392 -10.429 12.033 1.00 0.00 C ATOM 127 CD LYS A 9 11.920 -10.376 11.876 1.00 0.00 C ATOM 128 CE LYS A 9 12.527 -9.096 12.479 1.00 0.00 C ATOM 129 NZ LYS A 9 14.004 -9.118 12.472 1.00 0.00 N ATOM 0 H LYS A 9 9.050 -7.608 9.714 1.00 0.00 H new ATOM 0 HA LYS A 9 10.593 -9.983 9.361 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.116 -8.385 11.429 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.624 -9.292 11.583 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.140 -10.320 13.088 1.00 0.00 H new ATOM 0 HG3 LYS A 9 10.037 -11.411 11.720 1.00 0.00 H new ATOM 0 HD2 LYS A 9 12.363 -11.247 12.359 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.176 -10.433 10.818 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.176 -8.231 11.917 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.173 -8.976 13.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 14.366 -8.236 12.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.342 -9.928 13.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.345 -9.206 11.493 1.00 0.00 H new ATOM 143 N LYS A 10 7.373 -10.173 8.960 1.00 0.00 N ATOM 144 CA LYS A 10 6.283 -11.084 8.630 1.00 0.00 C ATOM 145 C LYS A 10 6.664 -11.859 7.378 1.00 0.00 C ATOM 146 O LYS A 10 6.566 -13.082 7.339 1.00 0.00 O ATOM 147 CB LYS A 10 4.961 -10.326 8.409 1.00 0.00 C ATOM 148 CG LYS A 10 4.584 -9.361 9.540 1.00 0.00 C ATOM 149 CD LYS A 10 3.799 -10.011 10.690 1.00 0.00 C ATOM 150 CE LYS A 10 4.567 -11.134 11.399 1.00 0.00 C ATOM 151 NZ LYS A 10 4.015 -11.446 12.732 1.00 0.00 N ATOM 0 H LYS A 10 7.136 -9.185 8.872 1.00 0.00 H new ATOM 0 HA LYS A 10 6.126 -11.768 9.464 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.030 -9.764 7.477 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.157 -11.052 8.285 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.495 -8.918 9.942 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.990 -8.547 9.125 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.537 -9.244 11.419 1.00 0.00 H new ATOM 0 HD3 LYS A 10 2.864 -10.412 10.299 1.00 0.00 H new ATOM 0 HE2 LYS A 10 4.543 -12.032 10.781 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.613 -10.845 11.502 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.570 -12.210 13.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.061 -10.599 13.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 3.025 -11.749 12.636 1.00 0.00 H new ATOM 165 N GLY A 11 7.087 -11.117 6.359 1.00 0.00 N ATOM 166 CA GLY A 11 7.569 -11.669 5.113 1.00 0.00 C ATOM 167 C GLY A 11 7.516 -10.566 4.075 1.00 0.00 C ATOM 168 O GLY A 11 6.936 -10.751 3.005 1.00 0.00 O ATOM 0 H GLY A 11 7.102 -10.097 6.384 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.588 -12.040 5.227 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.954 -12.515 4.805 1.00 0.00 H new ATOM 172 N ASN A 12 8.101 -9.411 4.422 1.00 0.00 N ATOM 173 CA ASN A 12 8.128 -8.248 3.544 1.00 0.00 C ATOM 174 C ASN A 12 6.697 -7.803 3.194 1.00 0.00 C ATOM 175 O ASN A 12 5.733 -8.269 3.820 1.00 0.00 O ATOM 176 CB ASN A 12 9.029 -8.555 2.329 1.00 0.00 C ATOM 177 CG ASN A 12 10.507 -8.314 2.631 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.236 -7.797 1.792 1.00 0.00 O ATOM 179 ND2 ASN A 12 10.972 -8.642 3.838 1.00 0.00 N ATOM 0 H ASN A 12 8.566 -9.264 5.318 1.00 0.00 H new ATOM 0 HA ASN A 12 8.571 -7.388 4.045 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.886 -9.592 2.026 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.726 -7.932 1.487 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.948 -8.463 4.074 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.351 -9.071 4.524 1.00 0.00 H new ATOM 186 N VAL A 13 6.567 -6.823 2.293 1.00 0.00 N ATOM 187 CA VAL A 13 5.352 -6.488 1.554 1.00 0.00 C ATOM 188 C VAL A 13 5.779 -5.735 0.298 1.00 0.00 C ATOM 189 O VAL A 13 6.127 -4.557 0.394 1.00 0.00 O ATOM 190 CB VAL A 13 4.366 -5.593 2.335 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.275 -5.086 1.379 1.00 0.00 C ATOM 192 CG2 VAL A 13 3.678 -6.295 3.499 1.00 0.00 C ATOM 0 H VAL A 13 7.348 -6.213 2.050 1.00 0.00 H new ATOM 0 HA VAL A 13 4.829 -7.421 1.346 1.00 0.00 H new ATOM 0 HB VAL A 13 4.963 -4.781 2.751 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.576 -4.453 1.927 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.734 -4.509 0.576 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.739 -5.935 0.955 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.002 -5.599 3.996 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.111 -7.148 3.126 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.428 -6.642 4.210 1.00 0.00 H new ATOM 202 N THR A 14 5.711 -6.378 -0.867 1.00 0.00 N ATOM 203 CA THR A 14 5.879 -5.708 -2.146 1.00 0.00 C ATOM 204 C THR A 14 4.717 -4.743 -2.403 1.00 0.00 C ATOM 205 O THR A 14 3.583 -5.007 -2.003 1.00 0.00 O ATOM 206 CB THR A 14 5.986 -6.769 -3.252 1.00 0.00 C ATOM 207 OG1 THR A 14 6.817 -7.823 -2.806 1.00 0.00 O ATOM 208 CG2 THR A 14 6.553 -6.192 -4.552 1.00 0.00 C ATOM 0 H THR A 14 5.537 -7.380 -0.945 1.00 0.00 H new ATOM 0 HA THR A 14 6.793 -5.115 -2.137 1.00 0.00 H new ATOM 0 HB THR A 14 4.981 -7.134 -3.463 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.887 -8.504 -3.508 1.00 0.00 H new ATOM 0 HG21 THR A 14 6.610 -6.978 -5.305 1.00 0.00 H new ATOM 0 HG22 THR A 14 5.903 -5.394 -4.910 1.00 0.00 H new ATOM 0 HG23 THR A 14 7.550 -5.792 -4.368 1.00 0.00 H new ATOM 216 N PHE A 15 4.992 -3.633 -3.091 1.00 0.00 N ATOM 217 CA PHE A 15 3.982 -2.743 -3.635 1.00 0.00 C ATOM 218 C PHE A 15 4.488 -2.214 -4.972 1.00 0.00 C ATOM 219 O PHE A 15 5.599 -1.684 -5.060 1.00 0.00 O ATOM 220 CB PHE A 15 3.634 -1.610 -2.661 1.00 0.00 C ATOM 221 CG PHE A 15 4.785 -0.725 -2.229 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.745 -1.232 -1.336 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.816 0.637 -2.591 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.690 -0.376 -0.759 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.749 1.501 -1.991 1.00 0.00 C ATOM 226 CZ PHE A 15 6.666 0.996 -1.053 1.00 0.00 C ATOM 0 H PHE A 15 5.945 -3.327 -3.286 1.00 0.00 H new ATOM 0 HA PHE A 15 3.053 -3.292 -3.789 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.873 -0.982 -3.124 1.00 0.00 H new ATOM 0 HB3 PHE A 15 3.186 -2.049 -1.770 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.753 -2.285 -1.095 1.00 0.00 H new ATOM 0 HD2 PHE A 15 4.124 1.016 -3.328 1.00 0.00 H new ATOM 0 HE1 PHE A 15 7.438 -0.771 -0.087 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.761 2.549 -2.250 1.00 0.00 H new ATOM 0 HZ PHE A 15 7.354 1.665 -0.557 1.00 0.00 H new ATOM 236 N ASP A 16 3.673 -2.391 -6.016 1.00 0.00 N ATOM 237 CA ASP A 16 3.977 -1.887 -7.339 1.00 0.00 C ATOM 238 C ASP A 16 3.527 -0.430 -7.412 1.00 0.00 C ATOM 239 O ASP A 16 2.364 -0.117 -7.685 1.00 0.00 O ATOM 240 CB ASP A 16 3.362 -2.785 -8.412 1.00 0.00 C ATOM 241 CG ASP A 16 3.898 -2.420 -9.791 1.00 0.00 C ATOM 242 OD1 ASP A 16 4.174 -1.219 -10.006 1.00 0.00 O ATOM 243 OD2 ASP A 16 4.001 -3.349 -10.618 1.00 0.00 O ATOM 0 H ASP A 16 2.785 -2.890 -5.957 1.00 0.00 H new ATOM 0 HA ASP A 16 5.049 -1.909 -7.533 1.00 0.00 H new ATOM 0 HB2 ASP A 16 3.588 -3.829 -8.193 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.277 -2.684 -8.400 1.00 0.00 H new ATOM 248 N HIS A 17 4.463 0.449 -7.064 1.00 0.00 N ATOM 249 CA HIS A 17 4.289 1.882 -6.981 1.00 0.00 C ATOM 250 C HIS A 17 3.831 2.418 -8.339 1.00 0.00 C ATOM 251 O HIS A 17 2.786 3.057 -8.446 1.00 0.00 O ATOM 252 CB HIS A 17 5.638 2.464 -6.538 1.00 0.00 C ATOM 253 CG HIS A 17 5.672 3.953 -6.424 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.097 4.824 -7.400 1.00 0.00 N ATOM 255 CD2 HIS A 17 5.183 4.684 -5.382 1.00 0.00 C ATOM 256 CE1 HIS A 17 5.886 6.065 -6.935 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.320 6.028 -5.720 1.00 0.00 N ATOM 0 H HIS A 17 5.410 0.158 -6.821 1.00 0.00 H new ATOM 0 HA HIS A 17 3.522 2.169 -6.262 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.904 2.034 -5.572 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.403 2.151 -7.248 1.00 0.00 H new ATOM 0 HD1 HIS A 17 6.496 4.574 -8.305 1.00 0.00 H new ATOM 0 HD2 HIS A 17 4.767 4.293 -4.465 1.00 0.00 H new ATOM 0 HE1 HIS A 17 6.138 6.970 -7.467 1.00 0.00 H new ATOM 265 N LYS A 18 4.622 2.138 -9.373 1.00 0.00 N ATOM 266 CA LYS A 18 4.363 2.509 -10.752 1.00 0.00 C ATOM 267 C LYS A 18 2.973 2.047 -11.183 1.00 0.00 C ATOM 268 O LYS A 18 2.179 2.855 -11.656 1.00 0.00 O ATOM 269 CB LYS A 18 5.476 1.925 -11.629 1.00 0.00 C ATOM 270 CG LYS A 18 5.124 1.927 -13.116 1.00 0.00 C ATOM 271 CD LYS A 18 6.411 1.663 -13.903 1.00 0.00 C ATOM 272 CE LYS A 18 6.130 1.275 -15.361 1.00 0.00 C ATOM 273 NZ LYS A 18 5.244 2.238 -16.043 1.00 0.00 N ATOM 0 H LYS A 18 5.496 1.625 -9.262 1.00 0.00 H new ATOM 0 HA LYS A 18 4.370 3.593 -10.862 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.390 2.498 -11.476 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.684 0.903 -11.311 1.00 0.00 H new ATOM 0 HG2 LYS A 18 4.380 1.161 -13.333 1.00 0.00 H new ATOM 0 HG3 LYS A 18 4.690 2.884 -13.404 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.038 2.554 -13.880 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.974 0.865 -13.419 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.073 1.207 -15.903 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.675 0.285 -15.389 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 5.140 1.967 -17.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.310 2.235 -15.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.656 3.191 -15.984 1.00 0.00 H new ATOM 287 N ALA A 19 2.663 0.762 -11.024 1.00 0.00 N ATOM 288 CA ALA A 19 1.352 0.244 -11.372 1.00 0.00 C ATOM 289 C ALA A 19 0.261 1.047 -10.685 1.00 0.00 C ATOM 290 O ALA A 19 -0.585 1.611 -11.371 1.00 0.00 O ATOM 291 CB ALA A 19 1.211 -1.202 -10.937 1.00 0.00 C ATOM 0 H ALA A 19 3.307 0.063 -10.655 1.00 0.00 H new ATOM 0 HA ALA A 19 1.251 0.319 -12.455 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.221 -1.569 -11.208 1.00 0.00 H new ATOM 0 HB2 ALA A 19 1.970 -1.807 -11.433 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.340 -1.271 -9.857 1.00 0.00 H new ATOM 297 N HIS A 20 0.270 1.102 -9.346 1.00 0.00 N ATOM 298 CA HIS A 20 -0.754 1.835 -8.613 1.00 0.00 C ATOM 299 C HIS A 20 -0.825 3.253 -9.185 1.00 0.00 C ATOM 300 O HIS A 20 -1.908 3.799 -9.385 1.00 0.00 O ATOM 301 CB HIS A 20 -0.463 1.849 -7.102 1.00 0.00 C ATOM 302 CG HIS A 20 -0.782 0.565 -6.359 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.034 -0.584 -6.407 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.778 0.359 -5.430 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.575 -1.458 -5.541 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.645 -0.939 -4.911 1.00 0.00 N ATOM 0 H HIS A 20 0.971 0.650 -8.759 1.00 0.00 H new ATOM 0 HA HIS A 20 -1.719 1.342 -8.733 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.592 2.079 -6.956 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -1.032 2.661 -6.648 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.785 -0.746 -6.994 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.535 1.076 -5.148 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.197 -2.455 -5.371 1.00 0.00 H new ATOM 314 N ALA A 21 0.335 3.828 -9.500 1.00 0.00 N ATOM 315 CA ALA A 21 0.404 5.171 -10.055 1.00 0.00 C ATOM 316 C ALA A 21 -0.367 5.273 -11.370 1.00 0.00 C ATOM 317 O ALA A 21 -1.282 6.068 -11.475 1.00 0.00 O ATOM 318 CB ALA A 21 1.851 5.648 -10.193 1.00 0.00 C ATOM 0 H ALA A 21 1.242 3.378 -9.378 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.083 5.845 -9.350 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.864 6.655 -10.611 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.327 5.656 -9.212 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.395 4.974 -10.855 1.00 0.00 H new ATOM 324 N GLU A 22 -0.036 4.487 -12.384 1.00 0.00 N ATOM 325 CA GLU A 22 -0.638 4.641 -13.706 1.00 0.00 C ATOM 326 C GLU A 22 -2.080 4.125 -13.735 1.00 0.00 C ATOM 327 O GLU A 22 -2.948 4.744 -14.344 1.00 0.00 O ATOM 328 CB GLU A 22 0.276 4.073 -14.798 1.00 0.00 C ATOM 329 CG GLU A 22 0.588 2.572 -14.698 1.00 0.00 C ATOM 330 CD GLU A 22 1.878 2.237 -15.438 1.00 0.00 C ATOM 331 OE1 GLU A 22 2.900 2.891 -15.137 1.00 0.00 O ATOM 332 OE2 GLU A 22 1.865 1.335 -16.299 1.00 0.00 O ATOM 0 H GLU A 22 0.648 3.733 -12.319 1.00 0.00 H new ATOM 0 HA GLU A 22 -0.725 5.703 -13.933 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.185 4.265 -15.767 1.00 0.00 H new ATOM 0 HB3 GLU A 22 1.217 4.622 -14.779 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.679 2.284 -13.651 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.237 1.996 -15.117 1.00 0.00 H new ATOM 339 N LYS A 23 -2.347 3.009 -13.052 1.00 0.00 N ATOM 340 CA LYS A 23 -3.676 2.460 -12.857 1.00 0.00 C ATOM 341 C LYS A 23 -4.611 3.491 -12.218 1.00 0.00 C ATOM 342 O LYS A 23 -5.714 3.709 -12.713 1.00 0.00 O ATOM 343 CB LYS A 23 -3.551 1.216 -11.965 1.00 0.00 C ATOM 344 CG LYS A 23 -2.637 0.152 -12.600 1.00 0.00 C ATOM 345 CD LYS A 23 -3.436 -0.870 -13.396 1.00 0.00 C ATOM 346 CE LYS A 23 -3.681 -2.080 -12.480 1.00 0.00 C ATOM 347 NZ LYS A 23 -4.572 -3.110 -13.045 1.00 0.00 N ATOM 0 H LYS A 23 -1.617 2.451 -12.609 1.00 0.00 H new ATOM 0 HA LYS A 23 -4.108 2.190 -13.821 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -3.153 1.504 -10.992 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -4.540 0.791 -11.792 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.912 0.637 -13.254 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.072 -0.356 -11.819 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -4.382 -0.443 -13.728 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -2.891 -1.171 -14.291 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.721 -2.539 -12.243 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.106 -1.727 -11.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -4.681 -3.887 -12.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -5.503 -2.692 -13.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -4.161 -3.479 -13.926 1.00 0.00 H new ATOM 361 N LEU A 24 -4.194 4.078 -11.091 1.00 0.00 N ATOM 362 CA LEU A 24 -5.052 4.939 -10.284 1.00 0.00 C ATOM 363 C LEU A 24 -4.890 6.409 -10.673 1.00 0.00 C ATOM 364 O LEU A 24 -5.882 7.099 -10.894 1.00 0.00 O ATOM 365 CB LEU A 24 -4.754 4.744 -8.792 1.00 0.00 C ATOM 366 CG LEU A 24 -4.780 3.275 -8.331 1.00 0.00 C ATOM 367 CD1 LEU A 24 -4.137 3.203 -6.944 1.00 0.00 C ATOM 368 CD2 LEU A 24 -6.207 2.717 -8.309 1.00 0.00 C ATOM 0 H LEU A 24 -3.252 3.967 -10.716 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.087 4.655 -10.476 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.774 5.166 -8.570 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -5.483 5.309 -8.210 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.220 2.660 -9.035 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.143 2.171 -6.593 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.109 3.561 -7.000 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.701 3.825 -6.249 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -6.186 1.678 -7.979 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.817 3.304 -7.622 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.634 2.771 -9.310 1.00 0.00 H new ATOM 380 N GLY A 25 -3.647 6.896 -10.729 1.00 0.00 N ATOM 381 CA GLY A 25 -3.298 8.231 -11.182 1.00 0.00 C ATOM 382 C GLY A 25 -2.065 8.723 -10.438 1.00 0.00 C ATOM 383 O GLY A 25 -0.967 8.755 -10.986 1.00 0.00 O ATOM 0 H GLY A 25 -2.834 6.347 -10.449 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.107 8.222 -12.255 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.132 8.912 -11.012 1.00 0.00 H new ATOM 387 N CYS A 26 -2.270 9.103 -9.176 1.00 0.00 N ATOM 388 CA CYS A 26 -1.284 9.686 -8.265 1.00 0.00 C ATOM 389 C CYS A 26 -2.031 10.138 -7.013 1.00 0.00 C ATOM 390 O CYS A 26 -1.659 9.835 -5.876 1.00 0.00 O ATOM 391 CB CYS A 26 -0.571 10.879 -8.888 1.00 0.00 C ATOM 392 SG CYS A 26 1.144 10.956 -8.322 1.00 0.00 S ATOM 0 H CYS A 26 -3.185 9.006 -8.736 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.523 8.940 -8.034 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.599 10.800 -9.975 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -1.090 11.800 -8.622 1.00 0.00 H new ATOM 0 HG CYS A 26 1.735 11.978 -8.866 1.00 0.00 H new ATOM 397 N ASP A 27 -3.140 10.828 -7.285 1.00 0.00 N ATOM 398 CA ASP A 27 -4.051 11.500 -6.371 1.00 0.00 C ATOM 399 C ASP A 27 -4.423 10.541 -5.252 1.00 0.00 C ATOM 400 O ASP A 27 -4.498 10.902 -4.082 1.00 0.00 O ATOM 401 CB ASP A 27 -5.324 11.913 -7.142 1.00 0.00 C ATOM 402 CG ASP A 27 -5.060 12.475 -8.536 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.513 11.692 -9.350 1.00 0.00 O ATOM 404 OD2 ASP A 27 -5.404 13.653 -8.763 1.00 0.00 O ATOM 0 H ASP A 27 -3.449 10.938 -8.251 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.576 12.386 -5.951 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.978 11.046 -7.231 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -5.862 12.660 -6.558 1.00 0.00 H new ATOM 409 N ALA A 28 -4.623 9.288 -5.666 1.00 0.00 N ATOM 410 CA ALA A 28 -4.901 8.135 -4.841 1.00 0.00 C ATOM 411 C ALA A 28 -4.087 8.109 -3.545 1.00 0.00 C ATOM 412 O ALA A 28 -4.617 7.720 -2.506 1.00 0.00 O ATOM 413 CB ALA A 28 -4.611 6.888 -5.673 1.00 0.00 C ATOM 0 H ALA A 28 -4.590 9.047 -6.657 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.946 8.176 -4.533 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.812 5.998 -5.077 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.249 6.884 -6.557 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.565 6.891 -5.980 1.00 0.00 H new ATOM 419 N CYS A 29 -2.804 8.477 -3.622 1.00 0.00 N ATOM 420 CA CYS A 29 -1.883 8.411 -2.493 1.00 0.00 C ATOM 421 C CYS A 29 -1.259 9.777 -2.199 1.00 0.00 C ATOM 422 O CYS A 29 -1.079 10.133 -1.036 1.00 0.00 O ATOM 423 CB CYS A 29 -0.816 7.385 -2.769 1.00 0.00 C ATOM 424 SG CYS A 29 -1.549 5.756 -3.138 1.00 0.00 S ATOM 0 H CYS A 29 -2.377 8.831 -4.478 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.444 8.114 -1.607 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.204 7.710 -3.610 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.155 7.303 -1.906 1.00 0.00 H new ATOM 0 HG CYS A 29 -0.602 4.897 -3.373 1.00 0.00 H new ATOM 429 N HIS A 30 -0.874 10.529 -3.234 1.00 0.00 N ATOM 430 CA HIS A 30 -0.058 11.725 -3.070 1.00 0.00 C ATOM 431 C HIS A 30 -0.874 12.981 -3.343 1.00 0.00 C ATOM 432 O HIS A 30 -0.760 13.570 -4.415 1.00 0.00 O ATOM 433 CB HIS A 30 1.153 11.656 -3.996 1.00 0.00 C ATOM 434 CG HIS A 30 2.137 10.590 -3.611 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.046 10.650 -2.585 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.481 9.536 -4.389 1.00 0.00 C ATOM 437 CE1 HIS A 30 3.944 9.652 -2.776 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.634 8.954 -3.874 1.00 0.00 N ATOM 0 H HIS A 30 -1.120 10.323 -4.202 1.00 0.00 H new ATOM 0 HA HIS A 30 0.289 11.772 -2.038 1.00 0.00 H new ATOM 0 HB2 HIS A 30 0.812 11.474 -5.015 1.00 0.00 H new ATOM 0 HB3 HIS A 30 1.657 12.623 -3.996 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.947 9.202 -5.266 1.00 0.00 H new ATOM 0 HE1 HIS A 30 4.788 9.450 -2.134 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.141 8.156 -4.256 1.00 0.00 H new ATOM 446 N GLU A 31 -1.638 13.420 -2.345 1.00 0.00 N ATOM 447 CA GLU A 31 -2.400 14.660 -2.440 1.00 0.00 C ATOM 448 C GLU A 31 -1.452 15.849 -2.297 1.00 0.00 C ATOM 449 O GLU A 31 -1.307 16.682 -3.186 1.00 0.00 O ATOM 450 CB GLU A 31 -3.485 14.734 -1.352 1.00 0.00 C ATOM 451 CG GLU A 31 -4.204 13.405 -1.154 1.00 0.00 C ATOM 452 CD GLU A 31 -5.499 13.619 -0.384 1.00 0.00 C ATOM 453 OE1 GLU A 31 -6.500 13.979 -1.039 1.00 0.00 O ATOM 454 OE2 GLU A 31 -5.446 13.475 0.856 1.00 0.00 O ATOM 0 H GLU A 31 -1.745 12.931 -1.456 1.00 0.00 H new ATOM 0 HA GLU A 31 -2.892 14.687 -3.412 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -3.030 15.041 -0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.212 15.500 -1.620 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -4.418 12.951 -2.122 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -3.560 12.712 -0.612 1.00 0.00 H new ATOM 461 N GLY A 32 -0.838 15.914 -1.117 1.00 0.00 N ATOM 462 CA GLY A 32 -0.081 17.070 -0.657 1.00 0.00 C ATOM 463 C GLY A 32 1.185 17.279 -1.483 1.00 0.00 C ATOM 464 O GLY A 32 1.322 18.272 -2.192 1.00 0.00 O ATOM 0 H GLY A 32 -0.855 15.148 -0.443 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.706 17.961 -0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 32 0.186 16.937 0.391 1.00 0.00 H new ATOM 468 N THR A 33 2.136 16.351 -1.362 1.00 0.00 N ATOM 469 CA THR A 33 3.390 16.379 -2.099 1.00 0.00 C ATOM 470 C THR A 33 4.040 15.002 -1.947 1.00 0.00 C ATOM 471 O THR A 33 4.010 14.440 -0.850 1.00 0.00 O ATOM 472 CB THR A 33 4.299 17.516 -1.590 1.00 0.00 C ATOM 473 OG1 THR A 33 5.508 17.533 -2.317 1.00 0.00 O ATOM 474 CG2 THR A 33 4.634 17.414 -0.096 1.00 0.00 C ATOM 0 H THR A 33 2.050 15.549 -0.738 1.00 0.00 H new ATOM 0 HA THR A 33 3.218 16.584 -3.156 1.00 0.00 H new ATOM 0 HB THR A 33 3.734 18.436 -1.739 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.078 18.259 -1.988 1.00 0.00 H new ATOM 0 HG21 THR A 33 5.276 18.247 0.191 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.713 17.449 0.487 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.151 16.474 0.098 1.00 0.00 H new ATOM 482 N PRO A 34 4.613 14.415 -3.007 1.00 0.00 N ATOM 483 CA PRO A 34 5.246 13.111 -2.936 1.00 0.00 C ATOM 484 C PRO A 34 6.661 13.219 -2.381 1.00 0.00 C ATOM 485 O PRO A 34 7.609 12.681 -2.950 1.00 0.00 O ATOM 486 CB PRO A 34 5.203 12.573 -4.361 1.00 0.00 C ATOM 487 CG PRO A 34 5.409 13.852 -5.157 1.00 0.00 C ATOM 488 CD PRO A 34 4.617 14.898 -4.374 1.00 0.00 C ATOM 0 HA PRO A 34 4.735 12.432 -2.253 1.00 0.00 H new ATOM 0 HB2 PRO A 34 5.987 11.839 -4.549 1.00 0.00 H new ATOM 0 HB3 PRO A 34 4.253 12.091 -4.592 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.464 14.116 -5.224 1.00 0.00 H new ATOM 0 HG3 PRO A 34 5.040 13.752 -6.178 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.083 15.881 -4.445 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.603 14.997 -4.761 1.00 0.00 H new ATOM 496 N ALA A 35 6.797 13.823 -1.201 1.00 0.00 N ATOM 497 CA ALA A 35 8.046 13.828 -0.453 1.00 0.00 C ATOM 498 C ALA A 35 8.180 12.493 0.291 1.00 0.00 C ATOM 499 O ALA A 35 8.502 12.452 1.477 1.00 0.00 O ATOM 500 CB ALA A 35 8.034 15.042 0.474 1.00 0.00 C ATOM 0 H ALA A 35 6.038 14.324 -0.738 1.00 0.00 H new ATOM 0 HA ALA A 35 8.918 13.916 -1.101 1.00 0.00 H new ATOM 0 HB1 ALA A 35 8.960 15.071 1.048 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.946 15.952 -0.119 1.00 0.00 H new ATOM 0 HB3 ALA A 35 7.187 14.971 1.156 1.00 0.00 H new ATOM 506 N LYS A 36 7.913 11.406 -0.438 1.00 0.00 N ATOM 507 CA LYS A 36 7.640 10.070 0.043 1.00 0.00 C ATOM 508 C LYS A 36 6.659 9.968 1.208 1.00 0.00 C ATOM 509 O LYS A 36 6.061 10.959 1.618 1.00 0.00 O ATOM 510 CB LYS A 36 8.934 9.288 0.182 1.00 0.00 C ATOM 511 CG LYS A 36 9.987 9.659 1.233 1.00 0.00 C ATOM 512 CD LYS A 36 11.061 8.544 1.252 1.00 0.00 C ATOM 513 CE LYS A 36 11.453 8.164 -0.189 1.00 0.00 C ATOM 514 NZ LYS A 36 12.370 7.026 -0.348 1.00 0.00 N ATOM 0 H LYS A 36 7.882 11.452 -1.456 1.00 0.00 H new ATOM 0 HA LYS A 36 7.054 9.566 -0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.658 8.249 0.363 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.430 9.321 -0.788 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.441 10.621 0.994 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.525 9.760 2.215 1.00 0.00 H new ATOM 0 HD2 LYS A 36 11.940 8.884 1.799 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.678 7.668 1.776 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.540 7.945 -0.743 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.909 9.036 -0.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 12.557 6.870 -1.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 13.264 7.230 0.142 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.938 6.172 0.060 1.00 0.00 H new ATOM 528 N ILE A 37 6.418 8.731 1.660 1.00 0.00 N ATOM 529 CA ILE A 37 5.389 8.464 2.671 1.00 0.00 C ATOM 530 C ILE A 37 5.968 7.680 3.841 1.00 0.00 C ATOM 531 O ILE A 37 5.699 7.982 4.998 1.00 0.00 O ATOM 532 CB ILE A 37 4.165 7.752 2.058 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.859 8.276 0.648 1.00 0.00 C ATOM 534 CG2 ILE A 37 2.955 7.941 2.987 1.00 0.00 C ATOM 535 CD1 ILE A 37 2.524 7.788 0.071 1.00 0.00 C ATOM 0 H ILE A 37 6.920 7.902 1.342 1.00 0.00 H new ATOM 0 HA ILE A 37 5.041 9.423 3.055 1.00 0.00 H new ATOM 0 HB ILE A 37 4.387 6.689 1.963 1.00 0.00 H new ATOM 0 HG12 ILE A 37 3.855 9.366 0.671 1.00 0.00 H new ATOM 0 HG13 ILE A 37 4.664 7.974 -0.022 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.086 7.440 2.560 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.176 7.513 3.965 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.743 9.005 3.097 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.385 8.204 -0.927 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.529 6.700 0.013 1.00 0.00 H new ATOM 0 HD13 ILE A 37 1.708 8.113 0.716 1.00 0.00 H new ATOM 547 N ALA A 38 6.757 6.660 3.509 1.00 0.00 N ATOM 548 CA ALA A 38 7.340 5.716 4.455 1.00 0.00 C ATOM 549 C ALA A 38 6.241 5.015 5.245 1.00 0.00 C ATOM 550 O ALA A 38 6.267 4.954 6.470 1.00 0.00 O ATOM 551 CB ALA A 38 8.344 6.398 5.381 1.00 0.00 C ATOM 0 H ALA A 38 7.015 6.463 2.542 1.00 0.00 H new ATOM 0 HA ALA A 38 7.890 4.963 3.890 1.00 0.00 H new ATOM 0 HB1 ALA A 38 8.758 5.664 6.072 1.00 0.00 H new ATOM 0 HB2 ALA A 38 9.149 6.833 4.788 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.843 7.185 5.945 1.00 0.00 H new ATOM 557 N ILE A 39 5.273 4.466 4.516 1.00 0.00 N ATOM 558 CA ILE A 39 4.278 3.596 5.101 1.00 0.00 C ATOM 559 C ILE A 39 4.973 2.369 5.655 1.00 0.00 C ATOM 560 O ILE A 39 5.621 1.626 4.928 1.00 0.00 O ATOM 561 CB ILE A 39 3.274 3.186 4.023 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.477 4.400 3.544 1.00 0.00 C ATOM 563 CG2 ILE A 39 2.362 2.066 4.531 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.672 5.123 4.628 1.00 0.00 C ATOM 0 H ILE A 39 5.163 4.615 3.513 1.00 0.00 H new ATOM 0 HA ILE A 39 3.749 4.110 5.904 1.00 0.00 H new ATOM 0 HB ILE A 39 3.820 2.794 3.165 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.167 5.112 3.092 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.792 4.078 2.760 1.00 0.00 H new ATOM 0 HG21 ILE A 39 1.655 1.789 3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 39 2.965 1.199 4.798 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.815 2.412 5.408 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.144 5.968 4.186 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.951 4.433 5.067 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.348 5.483 5.404 1.00 0.00 H new ATOM 576 N ASP A 40 4.772 2.147 6.939 1.00 0.00 N ATOM 577 CA ASP A 40 5.112 0.915 7.619 1.00 0.00 C ATOM 578 C ASP A 40 4.037 0.596 8.656 1.00 0.00 C ATOM 579 O ASP A 40 2.936 1.159 8.631 1.00 0.00 O ATOM 580 CB ASP A 40 6.519 1.018 8.228 1.00 0.00 C ATOM 581 CG ASP A 40 6.612 1.962 9.425 1.00 0.00 C ATOM 582 OD1 ASP A 40 5.697 2.797 9.582 1.00 0.00 O ATOM 583 OD2 ASP A 40 7.588 1.797 10.189 1.00 0.00 O ATOM 0 H ASP A 40 4.354 2.843 7.557 1.00 0.00 H new ATOM 0 HA ASP A 40 5.139 0.086 6.911 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.844 0.024 8.536 1.00 0.00 H new ATOM 0 HB3 ASP A 40 7.213 1.355 7.458 1.00 0.00 H new ATOM 588 N LYS A 41 4.368 -0.365 9.521 1.00 0.00 N ATOM 589 CA LYS A 41 3.753 -0.728 10.772 1.00 0.00 C ATOM 590 C LYS A 41 2.895 0.397 11.319 1.00 0.00 C ATOM 591 O LYS A 41 3.370 1.479 11.644 1.00 0.00 O ATOM 592 CB LYS A 41 4.810 -1.202 11.774 1.00 0.00 C ATOM 593 CG LYS A 41 6.079 -0.342 11.691 1.00 0.00 C ATOM 594 CD LYS A 41 7.182 -0.773 12.646 1.00 0.00 C ATOM 595 CE LYS A 41 7.616 -2.232 12.462 1.00 0.00 C ATOM 596 NZ LYS A 41 7.715 -2.670 11.051 1.00 0.00 N ATOM 0 H LYS A 41 5.167 -0.969 9.326 1.00 0.00 H new ATOM 0 HA LYS A 41 3.078 -1.565 10.593 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.403 -1.158 12.784 1.00 0.00 H new ATOM 0 HB3 LYS A 41 5.060 -2.244 11.577 1.00 0.00 H new ATOM 0 HG2 LYS A 41 6.462 -0.375 10.671 1.00 0.00 H new ATOM 0 HG3 LYS A 41 5.817 0.695 11.899 1.00 0.00 H new ATOM 0 HD2 LYS A 41 8.047 -0.125 12.506 1.00 0.00 H new ATOM 0 HD3 LYS A 41 6.840 -0.631 13.671 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.585 -2.373 12.942 1.00 0.00 H new ATOM 0 HE3 LYS A 41 6.907 -2.877 12.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.434 -3.417 10.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.795 -3.039 10.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.986 -1.862 10.455 1.00 0.00 H new ATOM 610 N LYS A 42 1.614 0.074 11.438 1.00 0.00 N ATOM 611 CA LYS A 42 0.535 0.941 11.871 1.00 0.00 C ATOM 612 C LYS A 42 -0.052 1.636 10.642 1.00 0.00 C ATOM 613 O LYS A 42 -1.142 1.250 10.231 1.00 0.00 O ATOM 614 CB LYS A 42 0.910 1.876 13.044 1.00 0.00 C ATOM 615 CG LYS A 42 1.549 1.081 14.200 1.00 0.00 C ATOM 616 CD LYS A 42 2.137 1.961 15.312 1.00 0.00 C ATOM 617 CE LYS A 42 1.056 2.530 16.240 1.00 0.00 C ATOM 618 NZ LYS A 42 1.649 3.231 17.399 1.00 0.00 N ATOM 0 H LYS A 42 1.283 -0.865 11.219 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.253 0.337 12.321 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.604 2.641 12.697 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.019 2.392 13.402 1.00 0.00 H new ATOM 0 HG2 LYS A 42 0.797 0.421 14.632 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.338 0.446 13.798 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.845 1.376 15.899 1.00 0.00 H new ATOM 0 HD3 LYS A 42 2.697 2.782 14.864 1.00 0.00 H new ATOM 0 HE2 LYS A 42 0.422 3.219 15.682 1.00 0.00 H new ATOM 0 HE3 LYS A 42 0.415 1.722 16.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 0.890 3.603 18.005 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.234 2.566 17.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.241 4.018 17.063 1.00 0.00 H new ATOM 632 N SER A 43 0.645 2.591 10.014 1.00 0.00 N ATOM 633 CA SER A 43 0.094 3.369 8.904 1.00 0.00 C ATOM 634 C SER A 43 -0.472 2.458 7.811 1.00 0.00 C ATOM 635 O SER A 43 -1.631 2.590 7.410 1.00 0.00 O ATOM 636 CB SER A 43 1.181 4.298 8.362 1.00 0.00 C ATOM 637 OG SER A 43 1.744 5.022 9.438 1.00 0.00 O ATOM 0 H SER A 43 1.602 2.843 10.261 1.00 0.00 H new ATOM 0 HA SER A 43 -0.740 3.972 9.264 1.00 0.00 H new ATOM 0 HB2 SER A 43 1.952 3.719 7.853 1.00 0.00 H new ATOM 0 HB3 SER A 43 0.759 4.983 7.627 1.00 0.00 H new ATOM 0 HG SER A 43 2.444 5.619 9.100 1.00 0.00 H new ATOM 643 N ALA A 44 0.349 1.493 7.386 1.00 0.00 N ATOM 644 CA ALA A 44 0.025 0.437 6.438 1.00 0.00 C ATOM 645 C ALA A 44 -1.397 -0.096 6.605 1.00 0.00 C ATOM 646 O ALA A 44 -2.199 -0.112 5.667 1.00 0.00 O ATOM 647 CB ALA A 44 1.029 -0.696 6.622 1.00 0.00 C ATOM 0 H ALA A 44 1.312 1.429 7.717 1.00 0.00 H new ATOM 0 HA ALA A 44 0.082 0.855 5.433 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.804 -1.499 5.920 1.00 0.00 H new ATOM 0 HB2 ALA A 44 2.036 -0.323 6.436 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.965 -1.077 7.641 1.00 0.00 H new ATOM 653 N HIS A 45 -1.672 -0.571 7.817 1.00 0.00 N ATOM 654 CA HIS A 45 -2.926 -1.194 8.180 1.00 0.00 C ATOM 655 C HIS A 45 -3.995 -0.140 8.498 1.00 0.00 C ATOM 656 O HIS A 45 -5.182 -0.406 8.340 1.00 0.00 O ATOM 657 CB HIS A 45 -2.702 -2.065 9.420 1.00 0.00 C ATOM 658 CG HIS A 45 -1.919 -3.356 9.280 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.864 -4.275 10.297 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.174 -3.853 8.229 1.00 0.00 C ATOM 661 CE1 HIS A 45 -1.135 -5.310 9.868 1.00 0.00 C ATOM 662 NE2 HIS A 45 -0.714 -5.134 8.604 1.00 0.00 N ATOM 0 H HIS A 45 -1.006 -0.528 8.589 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.273 -1.796 7.340 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -2.195 -1.452 10.165 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -3.681 -2.317 9.827 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.979 -3.353 7.292 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -0.911 -6.182 10.465 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -0.176 -5.788 8.036 1.00 0.00 H new ATOM 670 N LYS A 46 -3.586 1.017 9.019 1.00 0.00 N ATOM 671 CA LYS A 46 -4.476 2.026 9.564 1.00 0.00 C ATOM 672 C LYS A 46 -5.187 2.759 8.428 1.00 0.00 C ATOM 673 O LYS A 46 -6.414 2.744 8.368 1.00 0.00 O ATOM 674 CB LYS A 46 -3.654 2.940 10.491 1.00 0.00 C ATOM 675 CG LYS A 46 -4.411 4.083 11.181 1.00 0.00 C ATOM 676 CD LYS A 46 -4.581 5.293 10.260 1.00 0.00 C ATOM 677 CE LYS A 46 -4.890 6.601 10.998 1.00 0.00 C ATOM 678 NZ LYS A 46 -5.060 7.714 10.040 1.00 0.00 N ATOM 0 H LYS A 46 -2.602 1.279 9.072 1.00 0.00 H new ATOM 0 HA LYS A 46 -5.270 1.585 10.166 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -3.197 2.320 11.262 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.841 3.373 9.908 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -5.391 3.729 11.500 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.873 4.384 12.080 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -3.669 5.424 9.677 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -5.385 5.088 9.553 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.797 6.484 11.592 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -4.082 6.832 11.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.897 8.619 10.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.377 7.611 9.263 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -6.026 7.697 9.656 1.00 0.00 H new ATOM 692 N ASP A 47 -4.425 3.433 7.562 1.00 0.00 N ATOM 693 CA ASP A 47 -4.962 4.243 6.466 1.00 0.00 C ATOM 694 C ASP A 47 -4.301 3.974 5.114 1.00 0.00 C ATOM 695 O ASP A 47 -4.847 4.406 4.102 1.00 0.00 O ATOM 696 CB ASP A 47 -4.924 5.745 6.796 1.00 0.00 C ATOM 697 CG ASP A 47 -3.573 6.253 7.277 1.00 0.00 C ATOM 698 OD1 ASP A 47 -2.564 5.542 7.083 1.00 0.00 O ATOM 699 OD2 ASP A 47 -3.599 7.311 7.949 1.00 0.00 O ATOM 0 H ASP A 47 -3.406 3.431 7.603 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.002 3.931 6.367 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -5.213 6.306 5.908 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -5.670 5.954 7.562 1.00 0.00 H new ATOM 704 N ALA A 48 -3.163 3.278 5.044 1.00 0.00 N ATOM 705 CA ALA A 48 -2.483 3.147 3.762 1.00 0.00 C ATOM 706 C ALA A 48 -3.196 2.153 2.832 1.00 0.00 C ATOM 707 O ALA A 48 -3.780 2.541 1.823 1.00 0.00 O ATOM 708 CB ALA A 48 -1.004 2.812 3.961 1.00 0.00 C ATOM 0 H ALA A 48 -2.710 2.814 5.831 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.528 4.113 3.258 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.518 2.719 2.990 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.525 3.607 4.532 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -0.914 1.871 4.503 1.00 0.00 H new ATOM 714 N CYS A 49 -3.110 0.857 3.138 1.00 0.00 N ATOM 715 CA CYS A 49 -3.512 -0.218 2.240 1.00 0.00 C ATOM 716 C CYS A 49 -4.920 -0.716 2.596 1.00 0.00 C ATOM 717 O CYS A 49 -5.811 -0.792 1.742 1.00 0.00 O ATOM 718 CB CYS A 49 -2.495 -1.340 2.299 1.00 0.00 C ATOM 719 SG CYS A 49 -0.767 -0.823 2.596 1.00 0.00 S ATOM 0 H CYS A 49 -2.752 0.523 4.033 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.546 0.159 1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.789 -2.032 3.088 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.534 -1.892 1.360 1.00 0.00 H new ATOM 0 HG CYS A 49 0.001 -1.872 2.626 1.00 0.00 H new ATOM 724 N LYS A 50 -5.143 -1.061 3.873 1.00 0.00 N ATOM 725 CA LYS A 50 -6.347 -1.762 4.332 1.00 0.00 C ATOM 726 C LYS A 50 -7.565 -0.836 4.475 1.00 0.00 C ATOM 727 O LYS A 50 -8.360 -0.993 5.399 1.00 0.00 O ATOM 728 CB LYS A 50 -6.071 -2.483 5.661 1.00 0.00 C ATOM 729 CG LYS A 50 -4.999 -3.560 5.524 1.00 0.00 C ATOM 730 CD LYS A 50 -4.834 -4.355 6.826 1.00 0.00 C ATOM 731 CE LYS A 50 -3.698 -5.353 6.593 1.00 0.00 C ATOM 732 NZ LYS A 50 -3.243 -6.045 7.814 1.00 0.00 N ATOM 0 H LYS A 50 -4.483 -0.858 4.624 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.595 -2.492 3.562 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.757 -1.754 6.409 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.993 -2.936 6.024 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -5.264 -4.238 4.713 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -4.049 -3.098 5.255 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -4.600 -3.690 7.658 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -5.758 -4.874 7.082 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -4.026 -6.097 5.868 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.852 -4.827 6.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.204 -6.040 7.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.620 -5.556 8.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.585 -7.027 7.804 1.00 0.00 H new ATOM 746 N THR A 51 -7.748 0.082 3.530 1.00 0.00 N ATOM 747 CA THR A 51 -8.938 0.909 3.405 1.00 0.00 C ATOM 748 C THR A 51 -9.356 0.847 1.939 1.00 0.00 C ATOM 749 O THR A 51 -10.422 0.333 1.614 1.00 0.00 O ATOM 750 CB THR A 51 -8.687 2.315 3.987 1.00 0.00 C ATOM 751 OG1 THR A 51 -9.847 3.115 3.893 1.00 0.00 O ATOM 752 CG2 THR A 51 -7.501 3.081 3.392 1.00 0.00 C ATOM 0 H THR A 51 -7.051 0.274 2.811 1.00 0.00 H new ATOM 0 HA THR A 51 -9.779 0.549 3.997 1.00 0.00 H new ATOM 0 HB THR A 51 -8.425 2.122 5.027 1.00 0.00 H new ATOM 0 HG1 THR A 51 -9.665 4.001 4.270 1.00 0.00 H new ATOM 0 HG21 THR A 51 -7.418 4.055 3.874 1.00 0.00 H new ATOM 0 HG22 THR A 51 -6.584 2.516 3.556 1.00 0.00 H new ATOM 0 HG23 THR A 51 -7.656 3.218 2.322 1.00 0.00 H new ATOM 760 N CYS A 52 -8.448 1.251 1.048 1.00 0.00 N ATOM 761 CA CYS A 52 -8.540 1.010 -0.382 1.00 0.00 C ATOM 762 C CYS A 52 -8.850 -0.455 -0.668 1.00 0.00 C ATOM 763 O CYS A 52 -9.831 -0.797 -1.338 1.00 0.00 O ATOM 764 CB CYS A 52 -7.207 1.327 -1.002 1.00 0.00 C ATOM 765 SG CYS A 52 -7.210 2.936 -1.813 1.00 0.00 S ATOM 0 H CYS A 52 -7.610 1.767 1.314 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.335 1.633 -0.792 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.435 1.310 -0.233 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.951 0.555 -1.728 1.00 0.00 H new ATOM 0 HG CYS A 52 -6.039 3.164 -2.329 1.00 0.00 H new ATOM 770 N HIS A 53 -7.954 -1.332 -0.209 1.00 0.00 N ATOM 771 CA HIS A 53 -8.072 -2.735 -0.529 1.00 0.00 C ATOM 772 C HIS A 53 -9.366 -3.283 0.070 1.00 0.00 C ATOM 773 O HIS A 53 -10.041 -4.087 -0.564 1.00 0.00 O ATOM 774 CB HIS A 53 -6.858 -3.496 -0.009 1.00 0.00 C ATOM 775 CG HIS A 53 -5.606 -3.407 -0.843 1.00 0.00 C ATOM 776 ND1 HIS A 53 -4.618 -4.350 -0.777 1.00 0.00 N ATOM 777 CD2 HIS A 53 -5.212 -2.455 -1.755 1.00 0.00 C ATOM 778 CE1 HIS A 53 -3.654 -3.972 -1.624 1.00 0.00 C ATOM 779 NE2 HIS A 53 -3.958 -2.826 -2.253 1.00 0.00 N ATOM 0 H HIS A 53 -7.154 -1.090 0.376 1.00 0.00 H new ATOM 0 HA HIS A 53 -8.107 -2.864 -1.611 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -6.629 -3.131 0.992 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -7.130 -4.547 0.089 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -5.772 -1.576 -2.037 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -2.739 -4.524 -1.783 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -3.396 -2.332 -2.946 1.00 0.00 H new ATOM 787 N LYS A 54 -9.736 -2.832 1.274 1.00 0.00 N ATOM 788 CA LYS A 54 -10.986 -3.209 1.924 1.00 0.00 C ATOM 789 C LYS A 54 -12.176 -2.465 1.306 1.00 0.00 C ATOM 790 O LYS A 54 -12.924 -1.784 2.004 1.00 0.00 O ATOM 791 CB LYS A 54 -10.874 -2.981 3.429 1.00 0.00 C ATOM 792 CG LYS A 54 -9.861 -3.974 4.010 1.00 0.00 C ATOM 793 CD LYS A 54 -9.913 -3.981 5.538 1.00 0.00 C ATOM 794 CE LYS A 54 -10.887 -5.009 6.137 1.00 0.00 C ATOM 795 NZ LYS A 54 -12.294 -4.775 5.753 1.00 0.00 N ATOM 0 H LYS A 54 -9.167 -2.189 1.826 1.00 0.00 H new ATOM 0 HA LYS A 54 -11.170 -4.271 1.761 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -10.557 -1.958 3.632 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -11.846 -3.114 3.903 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -10.069 -4.975 3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -8.857 -3.710 3.678 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -8.913 -4.180 5.922 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -10.195 -2.987 5.884 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -10.592 -6.008 5.817 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -10.806 -4.986 7.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -12.921 -5.299 6.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -12.506 -3.759 5.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -12.447 -5.102 4.778 1.00 0.00 H new ATOM 809 N SER A 55 -12.348 -2.642 -0.001 1.00 0.00 N ATOM 810 CA SER A 55 -13.378 -2.083 -0.863 1.00 0.00 C ATOM 811 C SER A 55 -13.127 -2.657 -2.256 1.00 0.00 C ATOM 812 O SER A 55 -14.018 -3.248 -2.858 1.00 0.00 O ATOM 813 CB SER A 55 -13.329 -0.546 -0.899 1.00 0.00 C ATOM 814 OG SER A 55 -13.934 0.011 0.249 1.00 0.00 O ATOM 0 H SER A 55 -11.709 -3.236 -0.530 1.00 0.00 H new ATOM 0 HA SER A 55 -14.367 -2.345 -0.488 1.00 0.00 H new ATOM 0 HB2 SER A 55 -12.293 -0.214 -0.965 1.00 0.00 H new ATOM 0 HB3 SER A 55 -13.837 -0.184 -1.793 1.00 0.00 H new ATOM 0 HG SER A 55 -13.687 -0.516 1.037 1.00 0.00 H new ATOM 820 N ASN A 56 -11.893 -2.509 -2.751 1.00 0.00 N ATOM 821 CA ASN A 56 -11.520 -3.034 -4.062 1.00 0.00 C ATOM 822 C ASN A 56 -11.443 -4.563 -4.067 1.00 0.00 C ATOM 823 O ASN A 56 -11.774 -5.190 -5.071 1.00 0.00 O ATOM 824 CB ASN A 56 -10.178 -2.447 -4.515 1.00 0.00 C ATOM 825 CG ASN A 56 -10.301 -0.989 -4.945 1.00 0.00 C ATOM 826 OD1 ASN A 56 -10.526 -0.701 -6.115 1.00 0.00 O ATOM 827 ND2 ASN A 56 -10.129 -0.051 -4.021 1.00 0.00 N ATOM 0 H ASN A 56 -11.138 -2.029 -2.261 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.302 -2.735 -4.760 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.457 -2.524 -3.701 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.787 -3.037 -5.344 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -10.183 0.934 -4.278 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -9.943 -0.316 -3.054 1.00 0.00 H new ATOM 834 N ASN A 57 -10.945 -5.163 -2.981 1.00 0.00 N ATOM 835 CA ASN A 57 -10.578 -6.572 -2.905 1.00 0.00 C ATOM 836 C ASN A 57 -11.290 -7.260 -1.737 1.00 0.00 C ATOM 837 O ASN A 57 -11.640 -6.617 -0.749 1.00 0.00 O ATOM 838 CB ASN A 57 -9.056 -6.667 -2.739 1.00 0.00 C ATOM 839 CG ASN A 57 -8.598 -8.108 -2.548 1.00 0.00 C ATOM 840 OD1 ASN A 57 -8.306 -8.528 -1.432 1.00 0.00 O ATOM 841 ND2 ASN A 57 -8.564 -8.887 -3.624 1.00 0.00 N ATOM 0 H ASN A 57 -10.783 -4.663 -2.107 1.00 0.00 H new ATOM 0 HA ASN A 57 -10.885 -7.080 -3.819 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -8.567 -6.243 -3.616 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.746 -6.070 -1.882 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -8.289 -9.865 -3.537 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -8.813 -8.507 -4.537 1.00 0.00 H new ATOM 848 N GLY A 58 -11.480 -8.578 -1.848 1.00 0.00 N ATOM 849 CA GLY A 58 -12.028 -9.429 -0.801 1.00 0.00 C ATOM 850 C GLY A 58 -10.917 -10.268 -0.158 1.00 0.00 C ATOM 851 O GLY A 58 -10.651 -11.366 -0.642 1.00 0.00 O ATOM 0 H GLY A 58 -11.248 -9.093 -2.697 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -12.515 -8.816 -0.043 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -12.792 -10.085 -1.219 1.00 0.00 H new ATOM 855 N PRO A 59 -10.258 -9.790 0.912 1.00 0.00 N ATOM 856 CA PRO A 59 -9.293 -10.587 1.659 1.00 0.00 C ATOM 857 C PRO A 59 -10.001 -11.709 2.425 1.00 0.00 C ATOM 858 O PRO A 59 -11.223 -11.844 2.382 1.00 0.00 O ATOM 859 CB PRO A 59 -8.593 -9.593 2.593 1.00 0.00 C ATOM 860 CG PRO A 59 -9.673 -8.541 2.848 1.00 0.00 C ATOM 861 CD PRO A 59 -10.397 -8.467 1.503 1.00 0.00 C ATOM 0 HA PRO A 59 -8.571 -11.087 1.014 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.267 -10.069 3.518 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.708 -9.158 2.129 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -10.345 -8.838 3.653 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.243 -7.580 3.130 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -11.447 -8.205 1.636 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -9.957 -7.703 0.862 1.00 0.00 H new ATOM 869 N THR A 60 -9.228 -12.548 3.121 1.00 0.00 N ATOM 870 CA THR A 60 -9.761 -13.687 3.863 1.00 0.00 C ATOM 871 C THR A 60 -8.872 -13.996 5.068 1.00 0.00 C ATOM 872 O THR A 60 -9.358 -14.028 6.195 1.00 0.00 O ATOM 873 CB THR A 60 -9.925 -14.891 2.917 1.00 0.00 C ATOM 874 OG1 THR A 60 -10.851 -14.585 1.895 1.00 0.00 O ATOM 875 CG2 THR A 60 -10.420 -16.147 3.639 1.00 0.00 C ATOM 0 H THR A 60 -8.214 -12.454 3.184 1.00 0.00 H new ATOM 0 HA THR A 60 -10.749 -13.447 4.256 1.00 0.00 H new ATOM 0 HB THR A 60 -8.936 -15.093 2.506 1.00 0.00 H new ATOM 0 HG1 THR A 60 -10.947 -15.357 1.298 1.00 0.00 H new ATOM 0 HG21 THR A 60 -10.517 -16.963 2.923 1.00 0.00 H new ATOM 0 HG22 THR A 60 -9.706 -16.427 4.414 1.00 0.00 H new ATOM 0 HG23 THR A 60 -11.390 -15.946 4.095 1.00 0.00 H new ATOM 883 N LYS A 61 -7.572 -14.219 4.845 1.00 0.00 N ATOM 884 CA LYS A 61 -6.643 -14.554 5.922 1.00 0.00 C ATOM 885 C LYS A 61 -5.218 -14.137 5.533 1.00 0.00 C ATOM 886 O LYS A 61 -4.470 -14.917 4.938 1.00 0.00 O ATOM 887 CB LYS A 61 -6.789 -16.031 6.333 1.00 0.00 C ATOM 888 CG LYS A 61 -6.475 -17.044 5.220 1.00 0.00 C ATOM 889 CD LYS A 61 -5.242 -17.878 5.600 1.00 0.00 C ATOM 890 CE LYS A 61 -4.665 -18.651 4.407 1.00 0.00 C ATOM 891 NZ LYS A 61 -4.029 -17.745 3.426 1.00 0.00 N ATOM 0 H LYS A 61 -7.141 -14.172 3.922 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.888 -13.986 6.819 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.129 -16.225 7.178 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.809 -16.198 6.680 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.332 -17.699 5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -6.295 -16.521 4.281 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.474 -17.221 6.008 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -5.512 -18.581 6.388 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -3.932 -19.375 4.762 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.460 -19.215 3.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.527 -17.815 2.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.079 -16.766 3.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -3.033 -18.016 3.298 1.00 0.00 H new ATOM 905 N CYS A 62 -4.891 -12.881 5.853 1.00 0.00 N ATOM 906 CA CYS A 62 -3.666 -12.180 5.491 1.00 0.00 C ATOM 907 C CYS A 62 -3.304 -12.450 4.027 1.00 0.00 C ATOM 908 O CYS A 62 -4.188 -12.421 3.171 1.00 0.00 O ATOM 909 CB CYS A 62 -2.565 -12.472 6.489 1.00 0.00 C ATOM 910 SG CYS A 62 -3.132 -12.336 8.212 1.00 0.00 S ATOM 0 H CYS A 62 -5.517 -12.295 6.406 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.821 -11.103 5.552 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -2.179 -13.476 6.315 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.739 -11.780 6.326 1.00 0.00 H new ATOM 0 HG CYS A 62 -2.145 -12.600 9.016 1.00 0.00 H new ATOM 915 N GLY A 63 -2.027 -12.679 3.717 1.00 0.00 N ATOM 916 CA GLY A 63 -1.586 -13.215 2.430 1.00 0.00 C ATOM 917 C GLY A 63 -1.531 -12.168 1.317 1.00 0.00 C ATOM 918 O GLY A 63 -0.607 -12.163 0.511 1.00 0.00 O ATOM 0 H GLY A 63 -1.259 -12.494 4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.597 -13.658 2.550 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -2.260 -14.017 2.130 1.00 0.00 H new ATOM 922 N GLY A 64 -2.526 -11.278 1.266 1.00 0.00 N ATOM 923 CA GLY A 64 -2.710 -10.282 0.220 1.00 0.00 C ATOM 924 C GLY A 64 -1.451 -9.483 -0.128 1.00 0.00 C ATOM 925 O GLY A 64 -1.287 -9.063 -1.271 1.00 0.00 O ATOM 0 H GLY A 64 -3.251 -11.234 1.982 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.068 -10.782 -0.680 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.491 -9.588 0.531 1.00 0.00 H new ATOM 929 N CYS A 65 -0.605 -9.219 0.871 1.00 0.00 N ATOM 930 CA CYS A 65 0.501 -8.272 0.772 1.00 0.00 C ATOM 931 C CYS A 65 1.783 -8.913 1.305 1.00 0.00 C ATOM 932 O CYS A 65 2.794 -8.961 0.610 1.00 0.00 O ATOM 933 CB CYS A 65 0.147 -7.024 1.537 1.00 0.00 C ATOM 934 SG CYS A 65 -1.538 -6.456 1.148 1.00 0.00 S ATOM 0 H CYS A 65 -0.673 -9.666 1.785 1.00 0.00 H new ATOM 0 HA CYS A 65 0.675 -8.002 -0.270 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.229 -7.217 2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.861 -6.236 1.299 1.00 0.00 H new ATOM 0 HG CYS A 65 -1.802 -5.381 1.830 1.00 0.00 H new ATOM 939 N HIS A 66 1.748 -9.417 2.545 1.00 0.00 N ATOM 940 CA HIS A 66 2.852 -10.199 3.080 1.00 0.00 C ATOM 941 C HIS A 66 2.893 -11.522 2.332 1.00 0.00 C ATOM 942 O HIS A 66 1.905 -12.251 2.365 1.00 0.00 O ATOM 943 CB HIS A 66 2.660 -10.483 4.576 1.00 0.00 C ATOM 944 CG HIS A 66 2.556 -9.258 5.434 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.584 -8.403 5.735 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.425 -8.795 6.044 1.00 0.00 C ATOM 947 CE1 HIS A 66 3.061 -7.435 6.517 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.741 -7.618 6.715 1.00 0.00 N ATOM 0 H HIS A 66 0.967 -9.294 3.189 1.00 0.00 H new ATOM 0 HA HIS A 66 3.779 -9.639 2.956 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.757 -11.080 4.706 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.496 -11.088 4.928 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.554 -8.483 5.428 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.452 -9.263 6.011 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.630 -6.616 6.932 1.00 0.00 H new ATOM 956 N ILE A 67 4.019 -11.854 1.702 1.00 0.00 N ATOM 957 CA ILE A 67 4.151 -13.096 0.953 1.00 0.00 C ATOM 958 C ILE A 67 4.350 -14.265 1.931 1.00 0.00 C ATOM 959 O ILE A 67 5.425 -14.860 1.990 1.00 0.00 O ATOM 960 CB ILE A 67 5.275 -12.952 -0.097 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.156 -11.652 -0.921 1.00 0.00 C ATOM 962 CG2 ILE A 67 5.312 -14.161 -1.045 1.00 0.00 C ATOM 963 CD1 ILE A 67 3.807 -11.465 -1.628 1.00 0.00 C ATOM 0 H ILE A 67 4.857 -11.273 1.698 1.00 0.00 H new ATOM 0 HA ILE A 67 3.241 -13.316 0.394 1.00 0.00 H new ATOM 0 HB ILE A 67 6.207 -12.907 0.466 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.326 -10.802 -0.260 1.00 0.00 H new ATOM 0 HG13 ILE A 67 5.949 -11.638 -1.669 1.00 0.00 H new ATOM 0 HG21 ILE A 67 6.114 -14.029 -1.772 1.00 0.00 H new ATOM 0 HG22 ILE A 67 5.490 -15.069 -0.469 1.00 0.00 H new ATOM 0 HG23 ILE A 67 4.359 -14.243 -1.567 1.00 0.00 H new ATOM 0 HD11 ILE A 67 3.814 -10.526 -2.182 1.00 0.00 H new ATOM 0 HD12 ILE A 67 3.640 -12.292 -2.318 1.00 0.00 H new ATOM 0 HD13 ILE A 67 3.008 -11.443 -0.887 1.00 0.00 H new ATOM 975 N LYS A 68 3.312 -14.590 2.708 1.00 0.00 N ATOM 976 CA LYS A 68 3.255 -15.710 3.632 1.00 0.00 C ATOM 977 C LYS A 68 1.829 -15.818 4.167 1.00 0.00 C ATOM 978 O LYS A 68 1.530 -16.859 4.794 1.00 0.00 O ATOM 979 CB LYS A 68 4.237 -15.525 4.802 1.00 0.00 C ATOM 980 CG LYS A 68 4.010 -14.202 5.553 1.00 0.00 C ATOM 981 CD LYS A 68 3.781 -14.364 7.064 1.00 0.00 C ATOM 982 CE LYS A 68 2.358 -14.811 7.445 1.00 0.00 C ATOM 983 NZ LYS A 68 2.120 -16.256 7.259 1.00 0.00 N ATOM 984 OXT LYS A 68 1.102 -14.805 4.087 1.00 0.00 O ATOM 0 H LYS A 68 2.449 -14.047 2.704 1.00 0.00 H new ATOM 0 HA LYS A 68 3.540 -16.621 3.105 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.131 -16.358 5.497 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.259 -15.554 4.424 1.00 0.00 H new ATOM 0 HG2 LYS A 68 4.873 -13.556 5.395 1.00 0.00 H new ATOM 0 HG3 LYS A 68 3.148 -13.695 5.119 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.494 -15.092 7.452 1.00 0.00 H new ATOM 0 HD3 LYS A 68 3.995 -13.415 7.556 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.172 -14.552 8.488 1.00 0.00 H new ATOM 0 HE3 LYS A 68 1.639 -14.253 6.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 1.701 -16.653 8.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 1.469 -16.401 6.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 3.022 -16.734 7.060 1.00 0.00 H new