USER MOD reduce.3.24.130724 H: found=0, std=0, add=372, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 364 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 22 CYS SG : rot 165:sc= 1.3 USER MOD Set 1.2: A 25 CYS SG : rot -48:sc= -0.611 USER MOD Set 1.3: A 44 CYS SG : rot -135:sc= 0.14 USER MOD Set 1.4: A 47 CYS SG : rot 85:sc= 0.24 USER MOD Set 2.1: A 5 CYS SG : rot 161:sc= 0.0804 USER MOD Set 2.2: A 8 CYS SG : rot 55:sc= -0.409 USER MOD Set 2.3: A 30 CYS SG : rot -34:sc= 1.28 USER MOD Set 2.4: A 33 CYS SG : rot 81:sc= -0.801 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot -67:sc= 1.13 USER MOD Single : A 20 ASN : amide:sc= -5.2! C(o=-5.2!,f=-5.8!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -2.63! C(o=-2.6!,f=-5.1!) USER MOD Single : A 27 HIS :FLIP no HD1:sc= -0.522 F(o=-1.3,f=-0.52) USER MOD Single : A 36 GLN :FLIP amide:sc= -2.83 F(o=-4.5!,f=-2.8) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 THR OG1 : rot -140:sc= 0.516 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 2 10.085 9.755 9.674 1.00 0.00 N ATOM 13 CA ASP A 2 11.352 9.465 9.014 1.00 0.00 C ATOM 14 C ASP A 2 11.123 8.730 7.696 1.00 0.00 C ATOM 15 O ASP A 2 12.062 8.490 6.938 1.00 0.00 O ATOM 16 CB ASP A 2 12.248 8.627 9.929 1.00 0.00 C ATOM 17 CG ASP A 2 13.628 9.231 10.099 1.00 0.00 C ATOM 18 OD1 ASP A 2 13.718 10.385 10.569 1.00 0.00 O ATOM 19 OD2 ASP A 2 14.619 8.550 9.761 1.00 0.00 O ATOM 0 HA ASP A 2 11.847 10.412 8.800 1.00 0.00 H new ATOM 0 HB2 ASP A 2 11.775 8.529 10.906 1.00 0.00 H new ATOM 0 HB3 ASP A 2 12.343 7.622 9.519 1.00 0.00 H new ATOM 24 N ARG A 3 9.869 8.378 7.432 1.00 0.00 N ATOM 25 CA ARG A 3 9.518 7.670 6.207 1.00 0.00 C ATOM 26 C ARG A 3 9.773 6.172 6.352 1.00 0.00 C ATOM 27 O ARG A 3 10.732 5.638 5.793 1.00 0.00 O ATOM 28 CB ARG A 3 10.317 8.223 5.025 1.00 0.00 C ATOM 29 CG ARG A 3 10.529 9.727 5.083 1.00 0.00 C ATOM 30 CD ARG A 3 9.951 10.418 3.859 1.00 0.00 C ATOM 31 NE ARG A 3 9.576 11.802 4.138 1.00 0.00 N ATOM 32 CZ ARG A 3 8.556 12.144 4.918 1.00 0.00 C ATOM 33 NH1 ARG A 3 7.814 11.207 5.493 1.00 0.00 N ATOM 34 NH2 ARG A 3 8.277 13.424 5.124 1.00 0.00 N ATOM 0 H ARG A 3 9.080 8.571 8.049 1.00 0.00 H new ATOM 0 HA ARG A 3 8.455 7.823 6.021 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.288 7.729 4.991 1.00 0.00 H new ATOM 0 HB3 ARG A 3 9.799 7.973 4.099 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.062 10.127 5.983 1.00 0.00 H new ATOM 0 HG3 ARG A 3 11.595 9.943 5.155 1.00 0.00 H new ATOM 0 HD2 ARG A 3 10.683 10.396 3.051 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.076 9.868 3.512 1.00 0.00 H new ATOM 0 HE ARG A 3 10.127 12.546 3.711 1.00 0.00 H new ATOM 0 HH11 ARG A 3 8.026 10.222 5.337 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.032 11.472 6.091 1.00 0.00 H new ATOM 0 HH21 ARG A 3 8.846 14.147 4.683 1.00 0.00 H new ATOM 0 HH22 ARG A 3 7.494 13.685 5.723 1.00 0.00 H new ATOM 48 N THR A 4 8.910 5.501 7.106 1.00 0.00 N ATOM 49 CA THR A 4 9.042 4.066 7.327 1.00 0.00 C ATOM 50 C THR A 4 7.806 3.319 6.841 1.00 0.00 C ATOM 51 O THR A 4 6.689 3.833 6.911 1.00 0.00 O ATOM 52 CB THR A 4 9.269 3.745 8.816 1.00 0.00 C ATOM 53 OG1 THR A 4 9.524 4.952 9.544 1.00 0.00 O ATOM 54 CG2 THR A 4 10.437 2.785 8.991 1.00 0.00 C ATOM 0 H THR A 4 8.111 5.928 7.575 1.00 0.00 H new ATOM 0 HA THR A 4 9.910 3.737 6.756 1.00 0.00 H new ATOM 0 HB THR A 4 8.368 3.270 9.204 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.666 4.740 10.490 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.578 2.573 10.051 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.227 1.856 8.460 1.00 0.00 H new ATOM 0 HG23 THR A 4 11.343 3.237 8.588 1.00 0.00 H new ATOM 62 N CYS A 5 8.011 2.101 6.348 1.00 0.00 N ATOM 63 CA CYS A 5 6.914 1.281 5.850 1.00 0.00 C ATOM 64 C CYS A 5 5.818 1.144 6.902 1.00 0.00 C ATOM 65 O CYS A 5 6.093 1.125 8.101 1.00 0.00 O ATOM 66 CB CYS A 5 7.426 -0.103 5.446 1.00 0.00 C ATOM 67 SG CYS A 5 6.190 -1.132 4.591 1.00 0.00 S ATOM 0 H CYS A 5 8.929 1.661 6.283 1.00 0.00 H new ATOM 0 HA CYS A 5 6.493 1.774 4.974 1.00 0.00 H new ATOM 0 HB2 CYS A 5 8.294 0.017 4.798 1.00 0.00 H new ATOM 0 HB3 CYS A 5 7.765 -0.628 6.339 1.00 0.00 H new ATOM 0 HG CYS A 5 6.792 -2.085 3.943 1.00 0.00 H new ATOM 72 N ALA A 6 4.574 1.046 6.443 1.00 0.00 N ATOM 73 CA ALA A 6 3.437 0.907 7.344 1.00 0.00 C ATOM 74 C ALA A 6 3.113 -0.562 7.598 1.00 0.00 C ATOM 75 O ALA A 6 2.091 -0.887 8.201 1.00 0.00 O ATOM 76 CB ALA A 6 2.222 1.626 6.775 1.00 0.00 C ATOM 0 H ALA A 6 4.329 1.060 5.453 1.00 0.00 H new ATOM 0 HA ALA A 6 3.703 1.363 8.297 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.380 1.514 7.458 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.451 2.685 6.651 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.964 1.195 5.808 1.00 0.00 H new ATOM 82 N ARG A 7 3.990 -1.445 7.133 1.00 0.00 N ATOM 83 CA ARG A 7 3.797 -2.879 7.308 1.00 0.00 C ATOM 84 C ARG A 7 5.031 -3.521 7.936 1.00 0.00 C ATOM 85 O ARG A 7 4.920 -4.343 8.847 1.00 0.00 O ATOM 86 CB ARG A 7 3.492 -3.542 5.964 1.00 0.00 C ATOM 87 CG ARG A 7 2.581 -2.717 5.070 1.00 0.00 C ATOM 88 CD ARG A 7 1.276 -2.374 5.771 1.00 0.00 C ATOM 89 NE ARG A 7 0.968 -3.314 6.846 1.00 0.00 N ATOM 90 CZ ARG A 7 0.643 -4.586 6.639 1.00 0.00 C ATOM 91 NH1 ARG A 7 0.583 -5.066 5.406 1.00 0.00 N ATOM 92 NH2 ARG A 7 0.377 -5.378 7.669 1.00 0.00 N ATOM 0 H ARG A 7 4.842 -1.192 6.632 1.00 0.00 H new ATOM 0 HA ARG A 7 2.951 -3.027 7.979 1.00 0.00 H new ATOM 0 HB2 ARG A 7 4.429 -3.729 5.440 1.00 0.00 H new ATOM 0 HB3 ARG A 7 3.029 -4.512 6.144 1.00 0.00 H new ATOM 0 HG2 ARG A 7 3.091 -1.799 4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 7 2.369 -3.270 4.155 1.00 0.00 H new ATOM 0 HD2 ARG A 7 1.338 -1.365 6.179 1.00 0.00 H new ATOM 0 HD3 ARG A 7 0.463 -2.375 5.045 1.00 0.00 H new ATOM 0 HE ARG A 7 1.004 -2.976 7.808 1.00 0.00 H new ATOM 0 HH11 ARG A 7 0.787 -4.459 4.612 1.00 0.00 H new ATOM 0 HH12 ARG A 7 0.333 -6.043 5.251 1.00 0.00 H new ATOM 0 HH21 ARG A 7 0.422 -5.011 8.620 1.00 0.00 H new ATOM 0 HH22 ARG A 7 0.128 -6.354 7.511 1.00 0.00 H new ATOM 106 N CYS A 8 6.204 -3.141 7.445 1.00 0.00 N ATOM 107 CA CYS A 8 7.459 -3.680 7.956 1.00 0.00 C ATOM 108 C CYS A 8 8.125 -2.693 8.911 1.00 0.00 C ATOM 109 O CYS A 8 8.935 -3.080 9.753 1.00 0.00 O ATOM 110 CB CYS A 8 8.406 -4.007 6.800 1.00 0.00 C ATOM 111 SG CYS A 8 7.594 -4.795 5.372 1.00 0.00 S ATOM 0 H CYS A 8 6.313 -2.461 6.693 1.00 0.00 H new ATOM 0 HA CYS A 8 7.237 -4.596 8.504 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.888 -3.087 6.468 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.194 -4.666 7.165 1.00 0.00 H new ATOM 0 HG CYS A 8 6.612 -4.047 4.964 1.00 0.00 H new ATOM 116 N GLN A 9 7.779 -1.417 8.772 1.00 0.00 N ATOM 117 CA GLN A 9 8.343 -0.376 9.622 1.00 0.00 C ATOM 118 C GLN A 9 9.835 -0.204 9.353 1.00 0.00 C ATOM 119 O GLN A 9 10.598 0.159 10.248 1.00 0.00 O ATOM 120 CB GLN A 9 8.114 -0.712 11.096 1.00 0.00 C ATOM 121 CG GLN A 9 6.997 0.095 11.738 1.00 0.00 C ATOM 122 CD GLN A 9 5.990 -0.776 12.462 1.00 0.00 C ATOM 123 OE1 GLN A 9 6.000 -0.865 13.691 1.00 0.00 O ATOM 124 NE2 GLN A 9 5.112 -1.423 11.705 1.00 0.00 N ATOM 0 H GLN A 9 7.111 -1.080 8.079 1.00 0.00 H new ATOM 0 HA GLN A 9 7.839 0.562 9.388 1.00 0.00 H new ATOM 0 HB2 GLN A 9 7.882 -1.773 11.186 1.00 0.00 H new ATOM 0 HB3 GLN A 9 9.038 -0.540 11.647 1.00 0.00 H new ATOM 0 HG2 GLN A 9 7.427 0.808 12.441 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.485 0.674 10.970 1.00 0.00 H new ATOM 0 HE21 GLN A 9 5.140 -1.320 10.691 1.00 0.00 H new ATOM 0 HE22 GLN A 9 4.410 -2.023 12.138 1.00 0.00 H new ATOM 133 N GLU A 10 10.243 -0.468 8.116 1.00 0.00 N ATOM 134 CA GLU A 10 11.644 -0.342 7.731 1.00 0.00 C ATOM 135 C GLU A 10 11.873 0.930 6.921 1.00 0.00 C ATOM 136 O GLU A 10 11.047 1.307 6.089 1.00 0.00 O ATOM 137 CB GLU A 10 12.084 -1.563 6.921 1.00 0.00 C ATOM 138 CG GLU A 10 12.713 -2.659 7.764 1.00 0.00 C ATOM 139 CD GLU A 10 13.065 -3.891 6.952 1.00 0.00 C ATOM 140 OE1 GLU A 10 13.479 -3.733 5.785 1.00 0.00 O ATOM 141 OE2 GLU A 10 12.925 -5.011 7.484 1.00 0.00 O ATOM 0 H GLU A 10 9.624 -0.770 7.364 1.00 0.00 H new ATOM 0 HA GLU A 10 12.241 -0.284 8.641 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.220 -1.971 6.396 1.00 0.00 H new ATOM 0 HB3 GLU A 10 12.798 -1.246 6.161 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.614 -2.273 8.241 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.025 -2.939 8.562 1.00 0.00 H new ATOM 148 N SER A 11 13.001 1.588 7.170 1.00 0.00 N ATOM 149 CA SER A 11 13.338 2.820 6.468 1.00 0.00 C ATOM 150 C SER A 11 13.098 2.674 4.968 1.00 0.00 C ATOM 151 O SER A 11 13.353 1.618 4.387 1.00 0.00 O ATOM 152 CB SER A 11 14.799 3.196 6.726 1.00 0.00 C ATOM 153 OG SER A 11 15.083 4.499 6.244 1.00 0.00 O ATOM 0 H SER A 11 13.697 1.288 7.853 1.00 0.00 H new ATOM 0 HA SER A 11 12.693 3.612 6.847 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.007 3.147 7.795 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.455 2.474 6.240 1.00 0.00 H new ATOM 0 HG SER A 11 16.022 4.716 6.422 1.00 0.00 H new ATOM 159 N LEU A 12 12.606 3.741 4.348 1.00 0.00 N ATOM 160 CA LEU A 12 12.330 3.733 2.915 1.00 0.00 C ATOM 161 C LEU A 12 13.561 4.156 2.121 1.00 0.00 C ATOM 162 O LEU A 12 13.450 4.668 1.009 1.00 0.00 O ATOM 163 CB LEU A 12 11.159 4.664 2.596 1.00 0.00 C ATOM 164 CG LEU A 12 9.761 4.088 2.823 1.00 0.00 C ATOM 165 CD1 LEU A 12 9.265 3.383 1.570 1.00 0.00 C ATOM 166 CD2 LEU A 12 9.763 3.133 4.008 1.00 0.00 C ATOM 0 H LEU A 12 12.390 4.622 4.814 1.00 0.00 H new ATOM 0 HA LEU A 12 12.066 2.715 2.627 1.00 0.00 H new ATOM 0 HB2 LEU A 12 11.262 5.564 3.202 1.00 0.00 H new ATOM 0 HB3 LEU A 12 11.239 4.971 1.553 1.00 0.00 H new ATOM 0 HG LEU A 12 9.082 4.911 3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.269 2.979 1.750 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.225 4.094 0.744 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.945 2.570 1.316 1.00 0.00 H new ATOM 0 HD21 LEU A 12 8.760 2.733 4.155 1.00 0.00 H new ATOM 0 HD22 LEU A 12 10.456 2.314 3.814 1.00 0.00 H new ATOM 0 HD23 LEU A 12 10.075 3.667 4.905 1.00 0.00 H new ATOM 178 N GLY A 13 14.737 3.934 2.701 1.00 0.00 N ATOM 179 CA GLY A 13 15.973 4.296 2.032 1.00 0.00 C ATOM 180 C GLY A 13 16.108 3.644 0.670 1.00 0.00 C ATOM 181 O GLY A 13 15.584 2.554 0.441 1.00 0.00 O ATOM 0 H GLY A 13 14.856 3.510 3.621 1.00 0.00 H new ATOM 0 HA2 GLY A 13 16.017 5.379 1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 13 16.819 4.006 2.656 1.00 0.00 H new ATOM 185 N ARG A 14 16.812 4.313 -0.238 1.00 0.00 N ATOM 186 CA ARG A 14 17.011 3.793 -1.585 1.00 0.00 C ATOM 187 C ARG A 14 15.736 3.138 -2.109 1.00 0.00 C ATOM 188 O ARG A 14 15.788 2.231 -2.941 1.00 0.00 O ATOM 189 CB ARG A 14 18.159 2.784 -1.601 1.00 0.00 C ATOM 190 CG ARG A 14 19.457 3.346 -2.158 1.00 0.00 C ATOM 191 CD ARG A 14 20.583 3.262 -1.140 1.00 0.00 C ATOM 192 NE ARG A 14 20.755 4.515 -0.408 1.00 0.00 N ATOM 193 CZ ARG A 14 21.798 4.773 0.372 1.00 0.00 C ATOM 194 NH1 ARG A 14 22.759 3.872 0.520 1.00 0.00 N ATOM 195 NH2 ARG A 14 21.882 5.937 1.004 1.00 0.00 N ATOM 0 H ARG A 14 17.254 5.216 -0.065 1.00 0.00 H new ATOM 0 HA ARG A 14 17.263 4.630 -2.236 1.00 0.00 H new ATOM 0 HB2 ARG A 14 18.333 2.429 -0.585 1.00 0.00 H new ATOM 0 HB3 ARG A 14 17.863 1.919 -2.195 1.00 0.00 H new ATOM 0 HG2 ARG A 14 19.736 2.797 -3.057 1.00 0.00 H new ATOM 0 HG3 ARG A 14 19.308 4.385 -2.452 1.00 0.00 H new ATOM 0 HD2 ARG A 14 20.375 2.456 -0.436 1.00 0.00 H new ATOM 0 HD3 ARG A 14 21.513 3.009 -1.649 1.00 0.00 H new ATOM 0 HE ARG A 14 20.034 5.231 -0.501 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.699 2.977 0.034 1.00 0.00 H new ATOM 0 HH12 ARG A 14 23.559 4.073 1.120 1.00 0.00 H new ATOM 0 HH21 ARG A 14 21.145 6.633 0.890 1.00 0.00 H new ATOM 0 HH22 ARG A 14 22.683 6.135 1.603 1.00 0.00 H new ATOM 209 N LEU A 15 14.593 3.603 -1.618 1.00 0.00 N ATOM 210 CA LEU A 15 13.305 3.062 -2.035 1.00 0.00 C ATOM 211 C LEU A 15 12.466 4.129 -2.733 1.00 0.00 C ATOM 212 O LEU A 15 11.431 3.829 -3.326 1.00 0.00 O ATOM 213 CB LEU A 15 12.545 2.509 -0.827 1.00 0.00 C ATOM 214 CG LEU A 15 12.031 1.075 -0.956 1.00 0.00 C ATOM 215 CD1 LEU A 15 11.984 0.400 0.404 1.00 0.00 C ATOM 216 CD2 LEU A 15 10.656 1.058 -1.609 1.00 0.00 C ATOM 0 H LEU A 15 14.532 4.354 -0.930 1.00 0.00 H new ATOM 0 HA LEU A 15 13.491 2.252 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 15 13.199 2.562 0.044 1.00 0.00 H new ATOM 0 HB3 LEU A 15 11.695 3.162 -0.628 1.00 0.00 H new ATOM 0 HG LEU A 15 12.720 0.519 -1.591 1.00 0.00 H new ATOM 0 HD11 LEU A 15 11.616 -0.620 0.292 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.985 0.379 0.834 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.317 0.956 1.063 1.00 0.00 H new ATOM 0 HD21 LEU A 15 10.306 0.029 -1.693 1.00 0.00 H new ATOM 0 HD22 LEU A 15 9.957 1.631 -1.000 1.00 0.00 H new ATOM 0 HD23 LEU A 15 10.720 1.502 -2.603 1.00 0.00 H new ATOM 228 N SER A 16 12.922 5.375 -2.657 1.00 0.00 N ATOM 229 CA SER A 16 12.214 6.487 -3.280 1.00 0.00 C ATOM 230 C SER A 16 10.800 6.613 -2.719 1.00 0.00 C ATOM 231 O SER A 16 9.814 6.268 -3.370 1.00 0.00 O ATOM 232 CB SER A 16 12.157 6.298 -4.797 1.00 0.00 C ATOM 233 OG SER A 16 13.145 7.081 -5.446 1.00 0.00 O ATOM 0 H SER A 16 13.778 5.640 -2.170 1.00 0.00 H new ATOM 0 HA SER A 16 12.759 7.404 -3.055 1.00 0.00 H new ATOM 0 HB2 SER A 16 12.304 5.246 -5.041 1.00 0.00 H new ATOM 0 HB3 SER A 16 11.169 6.576 -5.164 1.00 0.00 H new ATOM 0 HG SER A 16 13.089 6.941 -6.414 1.00 0.00 H new ATOM 239 N PRO A 17 10.699 7.118 -1.480 1.00 0.00 N ATOM 240 CA PRO A 17 9.412 7.303 -0.804 1.00 0.00 C ATOM 241 C PRO A 17 8.580 8.415 -1.432 1.00 0.00 C ATOM 242 O PRO A 17 7.469 8.702 -0.987 1.00 0.00 O ATOM 243 CB PRO A 17 9.813 7.676 0.625 1.00 0.00 C ATOM 244 CG PRO A 17 11.171 8.273 0.493 1.00 0.00 C ATOM 245 CD PRO A 17 11.833 7.550 -0.646 1.00 0.00 C ATOM 0 HA PRO A 17 8.787 6.412 -0.868 1.00 0.00 H new ATOM 0 HB2 PRO A 17 9.109 8.385 1.061 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.827 6.800 1.274 1.00 0.00 H new ATOM 0 HG2 PRO A 17 11.109 9.343 0.293 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.741 8.154 1.415 1.00 0.00 H new ATOM 0 HD2 PRO A 17 12.511 8.202 -1.196 1.00 0.00 H new ATOM 0 HD3 PRO A 17 12.421 6.701 -0.296 1.00 0.00 H new ATOM 253 N LYS A 18 9.125 9.041 -2.471 1.00 0.00 N ATOM 254 CA LYS A 18 8.433 10.121 -3.163 1.00 0.00 C ATOM 255 C LYS A 18 7.040 9.682 -3.604 1.00 0.00 C ATOM 256 O LYS A 18 6.075 10.439 -3.496 1.00 0.00 O ATOM 257 CB LYS A 18 9.244 10.579 -4.376 1.00 0.00 C ATOM 258 CG LYS A 18 8.391 11.132 -5.504 1.00 0.00 C ATOM 259 CD LYS A 18 9.074 12.299 -6.199 1.00 0.00 C ATOM 260 CE LYS A 18 10.089 11.819 -7.226 1.00 0.00 C ATOM 261 NZ LYS A 18 10.756 12.956 -7.920 1.00 0.00 N ATOM 0 H LYS A 18 10.045 8.818 -2.852 1.00 0.00 H new ATOM 0 HA LYS A 18 8.328 10.955 -2.469 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.954 11.343 -4.060 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.827 9.738 -4.751 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.189 10.343 -6.229 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.428 11.456 -5.108 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.325 12.921 -6.689 1.00 0.00 H new ATOM 0 HD3 LYS A 18 9.572 12.924 -5.458 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.841 11.203 -6.733 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.591 11.187 -7.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.440 12.588 -8.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.042 13.530 -8.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.253 13.545 -7.222 1.00 0.00 H new ATOM 275 N THR A 19 6.944 8.453 -4.101 1.00 0.00 N ATOM 276 CA THR A 19 5.669 7.913 -4.558 1.00 0.00 C ATOM 277 C THR A 19 5.483 6.474 -4.092 1.00 0.00 C ATOM 278 O THR A 19 5.410 5.552 -4.903 1.00 0.00 O ATOM 279 CB THR A 19 5.557 7.960 -6.094 1.00 0.00 C ATOM 280 OG1 THR A 19 4.474 7.133 -6.532 1.00 0.00 O ATOM 281 CG2 THR A 19 6.852 7.497 -6.745 1.00 0.00 C ATOM 0 H THR A 19 7.733 7.813 -4.197 1.00 0.00 H new ATOM 0 HA THR A 19 4.888 8.537 -4.124 1.00 0.00 H new ATOM 0 HB THR A 19 5.368 8.992 -6.391 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.687 6.193 -6.353 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.749 7.539 -7.829 1.00 0.00 H new ATOM 0 HG22 THR A 19 7.669 8.147 -6.433 1.00 0.00 H new ATOM 0 HG23 THR A 19 7.067 6.473 -6.440 1.00 0.00 H new ATOM 289 N ASN A 20 5.405 6.287 -2.777 1.00 0.00 N ATOM 290 CA ASN A 20 5.227 4.959 -2.202 1.00 0.00 C ATOM 291 C ASN A 20 4.173 4.980 -1.100 1.00 0.00 C ATOM 292 O ASN A 20 4.033 4.022 -0.340 1.00 0.00 O ATOM 293 CB ASN A 20 6.554 4.440 -1.644 1.00 0.00 C ATOM 294 CG ASN A 20 7.617 4.297 -2.718 1.00 0.00 C ATOM 295 OD1 ASN A 20 7.309 4.260 -3.910 1.00 0.00 O ATOM 296 ND2 ASN A 20 8.873 4.214 -2.298 1.00 0.00 N ATOM 0 H ASN A 20 5.462 7.039 -2.090 1.00 0.00 H new ATOM 0 HA ASN A 20 4.887 4.291 -2.993 1.00 0.00 H new ATOM 0 HB2 ASN A 20 6.911 5.121 -0.871 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.391 3.474 -1.167 1.00 0.00 H new ATOM 0 HD21 ASN A 20 9.631 4.115 -2.973 1.00 0.00 H new ATOM 0 HD22 ASN A 20 9.080 4.249 -1.300 1.00 0.00 H new ATOM 303 N THR A 21 3.432 6.082 -1.019 1.00 0.00 N ATOM 304 CA THR A 21 2.391 6.230 -0.010 1.00 0.00 C ATOM 305 C THR A 21 1.054 5.703 -0.519 1.00 0.00 C ATOM 306 O THR A 21 0.408 6.327 -1.360 1.00 0.00 O ATOM 307 CB THR A 21 2.222 7.701 0.413 1.00 0.00 C ATOM 308 OG1 THR A 21 3.471 8.223 0.883 1.00 0.00 O ATOM 309 CG2 THR A 21 1.169 7.835 1.502 1.00 0.00 C ATOM 0 H THR A 21 3.534 6.884 -1.640 1.00 0.00 H new ATOM 0 HA THR A 21 2.704 5.645 0.855 1.00 0.00 H new ATOM 0 HB THR A 21 1.895 8.270 -0.457 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.355 9.159 1.148 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.068 8.883 1.784 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.213 7.465 1.131 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.470 7.253 2.373 1.00 0.00 H new ATOM 317 N CYS A 22 0.643 4.549 -0.002 1.00 0.00 N ATOM 318 CA CYS A 22 -0.618 3.937 -0.403 1.00 0.00 C ATOM 319 C CYS A 22 -1.724 4.984 -0.504 1.00 0.00 C ATOM 320 O CYS A 22 -1.889 5.815 0.389 1.00 0.00 O ATOM 321 CB CYS A 22 -1.021 2.849 0.594 1.00 0.00 C ATOM 322 SG CYS A 22 -2.426 1.825 0.049 1.00 0.00 S ATOM 0 H CYS A 22 1.165 4.019 0.696 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.477 3.487 -1.386 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.163 2.202 0.776 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.274 3.318 1.545 1.00 0.00 H new ATOM 0 HG CYS A 22 -2.494 0.755 0.784 1.00 0.00 H new ATOM 327 N ARG A 23 -2.477 4.938 -1.597 1.00 0.00 N ATOM 328 CA ARG A 23 -3.566 5.882 -1.816 1.00 0.00 C ATOM 329 C ARG A 23 -4.836 5.422 -1.107 1.00 0.00 C ATOM 330 O ARG A 23 -5.865 6.094 -1.155 1.00 0.00 O ATOM 331 CB ARG A 23 -3.836 6.045 -3.313 1.00 0.00 C ATOM 332 CG ARG A 23 -2.711 5.526 -4.195 1.00 0.00 C ATOM 333 CD ARG A 23 -2.882 5.975 -5.637 1.00 0.00 C ATOM 334 NE ARG A 23 -4.198 5.628 -6.167 1.00 0.00 N ATOM 335 CZ ARG A 23 -4.648 6.041 -7.346 1.00 0.00 C ATOM 336 NH1 ARG A 23 -3.893 6.813 -8.114 1.00 0.00 N ATOM 337 NH2 ARG A 23 -5.858 5.683 -7.758 1.00 0.00 N ATOM 0 H ARG A 23 -2.353 4.256 -2.346 1.00 0.00 H new ATOM 0 HA ARG A 23 -3.267 6.844 -1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -4.757 5.520 -3.567 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -4.000 7.100 -3.531 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.754 5.882 -3.813 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.686 4.437 -4.152 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -2.739 7.054 -5.700 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -2.110 5.515 -6.254 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.805 5.036 -5.600 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -2.963 7.092 -7.800 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -4.241 7.129 -9.019 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -6.443 5.090 -7.169 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -6.203 6.001 -8.664 1.00 0.00 H new ATOM 351 N GLY A 24 -4.755 4.270 -0.447 1.00 0.00 N ATOM 352 CA GLY A 24 -5.904 3.739 0.262 1.00 0.00 C ATOM 353 C GLY A 24 -5.901 4.112 1.732 1.00 0.00 C ATOM 354 O GLY A 24 -6.937 4.474 2.290 1.00 0.00 O ATOM 0 H GLY A 24 -3.914 3.696 -0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -6.817 4.111 -0.202 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.917 2.653 0.166 1.00 0.00 H new ATOM 358 N CYS A 25 -4.734 4.021 2.362 1.00 0.00 N ATOM 359 CA CYS A 25 -4.600 4.348 3.775 1.00 0.00 C ATOM 360 C CYS A 25 -3.762 5.610 3.965 1.00 0.00 C ATOM 361 O CYS A 25 -3.812 6.248 5.015 1.00 0.00 O ATOM 362 CB CYS A 25 -3.962 3.181 4.533 1.00 0.00 C ATOM 363 SG CYS A 25 -2.529 2.441 3.685 1.00 0.00 S ATOM 0 H CYS A 25 -3.867 3.723 1.915 1.00 0.00 H new ATOM 0 HA CYS A 25 -5.597 4.531 4.175 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -3.649 3.529 5.517 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.715 2.409 4.692 1.00 0.00 H new ATOM 0 HG CYS A 25 -2.833 2.208 2.443 1.00 0.00 H new ATOM 368 N ASN A 26 -2.995 5.963 2.938 1.00 0.00 N ATOM 369 CA ASN A 26 -2.147 7.148 2.990 1.00 0.00 C ATOM 370 C ASN A 26 -0.875 6.873 3.790 1.00 0.00 C ATOM 371 O ASN A 26 -0.281 7.785 4.364 1.00 0.00 O ATOM 372 CB ASN A 26 -2.910 8.320 3.614 1.00 0.00 C ATOM 373 CG ASN A 26 -4.375 8.328 3.223 1.00 0.00 C ATOM 374 OD1 ASN A 26 -4.779 7.663 2.268 1.00 0.00 O ATOM 375 ND2 ASN A 26 -5.179 9.084 3.961 1.00 0.00 N ATOM 0 H ASN A 26 -2.944 5.445 2.061 1.00 0.00 H new ATOM 0 HA ASN A 26 -1.865 7.407 1.969 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.827 8.268 4.700 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -2.448 9.257 3.303 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -6.175 9.130 3.746 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.801 9.618 4.743 1.00 0.00 H new ATOM 382 N HIS A 27 -0.466 5.609 3.820 1.00 0.00 N ATOM 383 CA HIS A 27 0.735 5.213 4.547 1.00 0.00 C ATOM 384 C HIS A 27 1.811 4.714 3.587 1.00 0.00 C ATOM 385 O HIS A 27 1.516 4.315 2.460 1.00 0.00 O ATOM 386 CB HIS A 27 0.403 4.125 5.569 1.00 0.00 C ATOM 387 CG HIS A 27 -0.619 4.545 6.580 1.00 0.00 C ATOM 388 ND1 HIS A 27 -1.718 3.907 7.045 1.00 0.00 N flip ATOM 389 CD2 HIS A 27 -0.574 5.757 7.237 1.00 0.00 C flip ATOM 390 CE1 HIS A 27 -2.311 4.736 7.966 1.00 0.00 C flip ATOM 391 NE2 HIS A 27 -1.601 5.845 8.063 1.00 0.00 N flip ATOM 0 H HIS A 27 -0.947 4.842 3.350 1.00 0.00 H new ATOM 0 HA HIS A 27 1.118 6.089 5.071 1.00 0.00 H new ATOM 0 HB2 HIS A 27 0.040 3.242 5.043 1.00 0.00 H new ATOM 0 HB3 HIS A 27 1.317 3.834 6.087 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.182 6.515 7.098 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -3.211 4.516 8.520 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -1.810 6.636 8.672 1.00 0.00 H new ATOM 399 N LEU A 28 3.060 4.739 4.042 1.00 0.00 N ATOM 400 CA LEU A 28 4.181 4.290 3.223 1.00 0.00 C ATOM 401 C LEU A 28 4.206 2.768 3.121 1.00 0.00 C ATOM 402 O LEU A 28 3.775 2.067 4.037 1.00 0.00 O ATOM 403 CB LEU A 28 5.500 4.795 3.809 1.00 0.00 C ATOM 404 CG LEU A 28 5.978 6.159 3.310 1.00 0.00 C ATOM 405 CD1 LEU A 28 7.217 6.602 4.070 1.00 0.00 C ATOM 406 CD2 LEU A 28 6.255 6.113 1.814 1.00 0.00 C ATOM 0 H LEU A 28 3.321 5.065 4.972 1.00 0.00 H new ATOM 0 HA LEU A 28 4.055 4.701 2.221 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.398 4.843 4.893 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.275 4.060 3.594 1.00 0.00 H new ATOM 0 HG LEU A 28 5.187 6.887 3.491 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.542 7.575 3.701 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.985 6.676 5.132 1.00 0.00 H new ATOM 0 HD13 LEU A 28 8.014 5.873 3.923 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.594 7.092 1.476 1.00 0.00 H new ATOM 0 HD22 LEU A 28 7.027 5.371 1.610 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.342 5.842 1.283 1.00 0.00 H new ATOM 418 N VAL A 29 4.716 2.263 2.002 1.00 0.00 N ATOM 419 CA VAL A 29 4.800 0.825 1.782 1.00 0.00 C ATOM 420 C VAL A 29 5.934 0.481 0.822 1.00 0.00 C ATOM 421 O VAL A 29 5.937 0.913 -0.332 1.00 0.00 O ATOM 422 CB VAL A 29 3.480 0.263 1.222 1.00 0.00 C ATOM 423 CG1 VAL A 29 3.007 -0.921 2.052 1.00 0.00 C ATOM 424 CG2 VAL A 29 2.416 1.351 1.176 1.00 0.00 C ATOM 0 H VAL A 29 5.077 2.829 1.234 1.00 0.00 H new ATOM 0 HA VAL A 29 4.997 0.368 2.752 1.00 0.00 H new ATOM 0 HB VAL A 29 3.657 -0.086 0.205 1.00 0.00 H new ATOM 0 HG11 VAL A 29 2.073 -1.304 1.640 1.00 0.00 H new ATOM 0 HG12 VAL A 29 3.763 -1.706 2.029 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.846 -0.602 3.082 1.00 0.00 H new ATOM 0 HG21 VAL A 29 1.490 0.937 0.778 1.00 0.00 H new ATOM 0 HG22 VAL A 29 2.241 1.731 2.182 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.755 2.165 0.535 1.00 0.00 H new ATOM 434 N CYS A 30 6.895 -0.298 1.305 1.00 0.00 N ATOM 435 CA CYS A 30 8.035 -0.700 0.490 1.00 0.00 C ATOM 436 C CYS A 30 7.573 -1.286 -0.841 1.00 0.00 C ATOM 437 O CYS A 30 6.376 -1.333 -1.128 1.00 0.00 O ATOM 438 CB CYS A 30 8.889 -1.724 1.241 1.00 0.00 C ATOM 439 SG CYS A 30 7.992 -3.240 1.708 1.00 0.00 S ATOM 0 H CYS A 30 6.907 -0.664 2.257 1.00 0.00 H new ATOM 0 HA CYS A 30 8.636 0.187 0.288 1.00 0.00 H new ATOM 0 HB2 CYS A 30 9.742 -1.996 0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 30 9.287 -1.258 2.142 1.00 0.00 H new ATOM 0 HG CYS A 30 6.759 -2.944 1.995 1.00 0.00 H new ATOM 444 N ARG A 31 8.530 -1.730 -1.650 1.00 0.00 N ATOM 445 CA ARG A 31 8.221 -2.310 -2.951 1.00 0.00 C ATOM 446 C ARG A 31 7.912 -3.799 -2.823 1.00 0.00 C ATOM 447 O ARG A 31 7.910 -4.531 -3.813 1.00 0.00 O ATOM 448 CB ARG A 31 9.390 -2.103 -3.916 1.00 0.00 C ATOM 449 CG ARG A 31 10.723 -2.591 -3.371 1.00 0.00 C ATOM 450 CD ARG A 31 11.573 -3.223 -4.462 1.00 0.00 C ATOM 451 NE ARG A 31 12.731 -3.925 -3.915 1.00 0.00 N ATOM 452 CZ ARG A 31 13.411 -4.852 -4.581 1.00 0.00 C ATOM 453 NH1 ARG A 31 13.049 -5.186 -5.813 1.00 0.00 N ATOM 454 NH2 ARG A 31 14.454 -5.447 -4.016 1.00 0.00 N ATOM 0 H ARG A 31 9.525 -1.699 -1.427 1.00 0.00 H new ATOM 0 HA ARG A 31 7.339 -1.805 -3.345 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.176 -2.624 -4.849 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.471 -1.042 -4.154 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.263 -1.755 -2.926 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.549 -3.317 -2.577 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.964 -3.921 -5.037 1.00 0.00 H new ATOM 0 HD3 ARG A 31 11.910 -2.450 -5.152 1.00 0.00 H new ATOM 0 HE ARG A 31 13.034 -3.691 -2.970 1.00 0.00 H new ATOM 0 HH11 ARG A 31 12.248 -4.731 -6.250 1.00 0.00 H new ATOM 0 HH12 ARG A 31 13.572 -5.898 -6.323 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.735 -5.193 -3.069 1.00 0.00 H new ATOM 0 HH22 ARG A 31 14.975 -6.158 -4.529 1.00 0.00 H new ATOM 468 N ASP A 32 7.651 -4.240 -1.596 1.00 0.00 N ATOM 469 CA ASP A 32 7.339 -5.641 -1.338 1.00 0.00 C ATOM 470 C ASP A 32 5.981 -5.779 -0.659 1.00 0.00 C ATOM 471 O ASP A 32 5.411 -6.870 -0.602 1.00 0.00 O ATOM 472 CB ASP A 32 8.426 -6.275 -0.468 1.00 0.00 C ATOM 473 CG ASP A 32 8.321 -7.787 -0.420 1.00 0.00 C ATOM 474 OD1 ASP A 32 8.125 -8.402 -1.490 1.00 0.00 O ATOM 475 OD2 ASP A 32 8.436 -8.355 0.685 1.00 0.00 O ATOM 0 H ASP A 32 7.649 -3.648 -0.766 1.00 0.00 H new ATOM 0 HA ASP A 32 7.300 -6.162 -2.295 1.00 0.00 H new ATOM 0 HB2 ASP A 32 9.406 -5.994 -0.854 1.00 0.00 H new ATOM 0 HB3 ASP A 32 8.356 -5.877 0.544 1.00 0.00 H new ATOM 480 N CYS A 33 5.467 -4.667 -0.143 1.00 0.00 N ATOM 481 CA CYS A 33 4.176 -4.663 0.535 1.00 0.00 C ATOM 482 C CYS A 33 3.088 -4.094 -0.372 1.00 0.00 C ATOM 483 O CYS A 33 1.971 -3.828 0.073 1.00 0.00 O ATOM 484 CB CYS A 33 4.258 -3.848 1.826 1.00 0.00 C ATOM 485 SG CYS A 33 5.251 -4.630 3.137 1.00 0.00 S ATOM 0 H CYS A 33 5.925 -3.757 -0.182 1.00 0.00 H new ATOM 0 HA CYS A 33 3.918 -5.693 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 33 4.681 -2.870 1.599 1.00 0.00 H new ATOM 0 HB3 CYS A 33 3.249 -3.679 2.201 1.00 0.00 H new ATOM 0 HG CYS A 33 6.513 -4.406 2.917 1.00 0.00 H new ATOM 490 N ARG A 34 3.422 -3.910 -1.645 1.00 0.00 N ATOM 491 CA ARG A 34 2.475 -3.371 -2.614 1.00 0.00 C ATOM 492 C ARG A 34 1.843 -4.491 -3.436 1.00 0.00 C ATOM 493 O ARG A 34 2.526 -5.423 -3.862 1.00 0.00 O ATOM 494 CB ARG A 34 3.172 -2.375 -3.540 1.00 0.00 C ATOM 495 CG ARG A 34 4.372 -1.691 -2.907 1.00 0.00 C ATOM 496 CD ARG A 34 5.137 -0.855 -3.921 1.00 0.00 C ATOM 497 NE ARG A 34 6.062 0.075 -3.279 1.00 0.00 N ATOM 498 CZ ARG A 34 6.984 0.768 -3.938 1.00 0.00 C ATOM 499 NH1 ARG A 34 7.103 0.637 -5.252 1.00 0.00 N ATOM 500 NH2 ARG A 34 7.788 1.595 -3.283 1.00 0.00 N ATOM 0 H ARG A 34 4.342 -4.126 -2.030 1.00 0.00 H new ATOM 0 HA ARG A 34 1.686 -2.856 -2.066 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.495 -2.895 -4.442 1.00 0.00 H new ATOM 0 HB3 ARG A 34 2.454 -1.616 -3.850 1.00 0.00 H new ATOM 0 HG2 ARG A 34 4.039 -1.055 -2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 34 5.036 -2.442 -2.478 1.00 0.00 H new ATOM 0 HD2 ARG A 34 5.691 -1.514 -4.589 1.00 0.00 H new ATOM 0 HD3 ARG A 34 4.431 -0.297 -4.537 1.00 0.00 H new ATOM 0 HE ARG A 34 5.996 0.199 -2.269 1.00 0.00 H new ATOM 0 HH11 ARG A 34 6.486 0.003 -5.759 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.812 1.170 -5.756 1.00 0.00 H new ATOM 0 HH21 ARG A 34 7.699 1.699 -2.272 1.00 0.00 H new ATOM 0 HH22 ARG A 34 8.496 2.127 -3.790 1.00 0.00 H new ATOM 514 N ILE A 35 0.536 -4.392 -3.654 1.00 0.00 N ATOM 515 CA ILE A 35 -0.187 -5.396 -4.425 1.00 0.00 C ATOM 516 C ILE A 35 -0.624 -4.840 -5.776 1.00 0.00 C ATOM 517 O ILE A 35 -1.547 -4.029 -5.854 1.00 0.00 O ATOM 518 CB ILE A 35 -1.427 -5.905 -3.665 1.00 0.00 C ATOM 519 CG1 ILE A 35 -1.040 -7.043 -2.719 1.00 0.00 C ATOM 520 CG2 ILE A 35 -2.496 -6.363 -4.645 1.00 0.00 C ATOM 521 CD1 ILE A 35 -0.303 -6.576 -1.483 1.00 0.00 C ATOM 0 H ILE A 35 -0.044 -3.627 -3.308 1.00 0.00 H new ATOM 0 HA ILE A 35 0.499 -6.229 -4.582 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.833 -5.087 -3.071 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -1.942 -7.575 -2.415 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.415 -7.756 -3.257 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.366 -6.720 -4.094 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -2.788 -5.528 -5.282 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.102 -7.170 -5.263 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.060 -7.435 -0.858 1.00 0.00 H new ATOM 0 HD12 ILE A 35 0.616 -6.070 -1.777 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.934 -5.886 -0.922 1.00 0.00 H new ATOM 533 N GLN A 36 0.042 -5.285 -6.837 1.00 0.00 N ATOM 534 CA GLN A 36 -0.281 -4.833 -8.185 1.00 0.00 C ATOM 535 C GLN A 36 -1.778 -4.945 -8.454 1.00 0.00 C ATOM 536 O GLN A 36 -2.313 -6.045 -8.589 1.00 0.00 O ATOM 537 CB GLN A 36 0.497 -5.650 -9.219 1.00 0.00 C ATOM 538 CG GLN A 36 1.968 -5.274 -9.309 1.00 0.00 C ATOM 539 CD GLN A 36 2.698 -5.457 -7.993 1.00 0.00 C ATOM 540 OE1 GLN A 36 2.471 -4.543 -7.057 1.00 0.00 O flip ATOM 541 NE2 GLN A 36 3.459 -6.409 -7.820 1.00 0.00 N flip ATOM 0 H GLN A 36 0.808 -5.957 -6.789 1.00 0.00 H new ATOM 0 HA GLN A 36 0.007 -3.785 -8.268 1.00 0.00 H new ATOM 0 HB2 GLN A 36 0.415 -6.708 -8.970 1.00 0.00 H new ATOM 0 HB3 GLN A 36 0.036 -5.516 -10.197 1.00 0.00 H new ATOM 0 HG2 GLN A 36 2.449 -5.883 -10.075 1.00 0.00 H new ATOM 0 HG3 GLN A 36 2.055 -4.235 -9.627 1.00 0.00 H new ATOM 0 HE21 GLN A 36 3.604 -7.088 -8.567 1.00 0.00 H new ATOM 0 HE22 GLN A 36 3.944 -6.519 -6.930 1.00 0.00 H new ATOM 550 N GLU A 37 -2.447 -3.799 -8.530 1.00 0.00 N ATOM 551 CA GLU A 37 -3.884 -3.770 -8.782 1.00 0.00 C ATOM 552 C GLU A 37 -4.182 -4.015 -10.258 1.00 0.00 C ATOM 553 O GLU A 37 -5.342 -4.044 -10.671 1.00 0.00 O ATOM 554 CB GLU A 37 -4.473 -2.426 -8.347 1.00 0.00 C ATOM 555 CG GLU A 37 -4.399 -2.184 -6.849 1.00 0.00 C ATOM 556 CD GLU A 37 -5.581 -2.772 -6.104 1.00 0.00 C ATOM 557 OE1 GLU A 37 -6.572 -2.042 -5.897 1.00 0.00 O ATOM 558 OE2 GLU A 37 -5.515 -3.961 -5.729 1.00 0.00 O ATOM 0 H GLU A 37 -2.018 -2.880 -8.421 1.00 0.00 H new ATOM 0 HA GLU A 37 -4.346 -4.567 -8.199 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -3.945 -1.624 -8.862 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -5.515 -2.376 -8.663 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -3.477 -2.617 -6.460 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -4.352 -1.112 -6.660 1.00 0.00 H new ATOM 565 N SER A 38 -3.128 -4.192 -11.048 1.00 0.00 N ATOM 566 CA SER A 38 -3.276 -4.431 -12.479 1.00 0.00 C ATOM 567 C SER A 38 -4.311 -3.486 -13.083 1.00 0.00 C ATOM 568 O SER A 38 -5.430 -3.892 -13.395 1.00 0.00 O ATOM 569 CB SER A 38 -3.684 -5.884 -12.734 1.00 0.00 C ATOM 570 OG SER A 38 -2.548 -6.727 -12.808 1.00 0.00 O ATOM 0 H SER A 38 -2.162 -4.174 -10.721 1.00 0.00 H new ATOM 0 HA SER A 38 -2.315 -4.242 -12.957 1.00 0.00 H new ATOM 0 HB2 SER A 38 -4.343 -6.226 -11.936 1.00 0.00 H new ATOM 0 HB3 SER A 38 -4.250 -5.948 -13.663 1.00 0.00 H new ATOM 0 HG SER A 38 -2.835 -7.650 -12.970 1.00 0.00 H new ATOM 576 N ASN A 39 -3.927 -2.224 -13.244 1.00 0.00 N ATOM 577 CA ASN A 39 -4.820 -1.220 -13.810 1.00 0.00 C ATOM 578 C ASN A 39 -4.089 0.103 -14.018 1.00 0.00 C ATOM 579 O ASN A 39 -4.382 0.845 -14.955 1.00 0.00 O ATOM 580 CB ASN A 39 -6.030 -1.011 -12.897 1.00 0.00 C ATOM 581 CG ASN A 39 -7.121 -0.192 -13.560 1.00 0.00 C ATOM 582 OD1 ASN A 39 -7.824 -0.678 -14.446 1.00 0.00 O ATOM 583 ND2 ASN A 39 -7.265 1.057 -13.135 1.00 0.00 N ATOM 0 H ASN A 39 -3.004 -1.872 -12.991 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.164 -1.580 -14.780 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -6.434 -1.981 -12.606 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -5.710 -0.512 -11.983 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -7.981 1.656 -13.546 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -6.659 1.418 -12.398 1.00 0.00 H new ATOM 590 N GLY A 40 -3.137 0.391 -13.137 1.00 0.00 N ATOM 591 CA GLY A 40 -2.378 1.624 -13.241 1.00 0.00 C ATOM 592 C GLY A 40 -1.879 2.113 -11.896 1.00 0.00 C ATOM 593 O GLY A 40 -0.995 2.967 -11.826 1.00 0.00 O ATOM 0 H GLY A 40 -2.877 -0.207 -12.353 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.528 1.469 -13.906 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -3.002 2.394 -13.695 1.00 0.00 H new ATOM 597 N THR A 41 -2.448 1.572 -10.823 1.00 0.00 N ATOM 598 CA THR A 41 -2.058 1.960 -9.474 1.00 0.00 C ATOM 599 C THR A 41 -1.665 0.743 -8.644 1.00 0.00 C ATOM 600 O THR A 41 -1.359 -0.318 -9.186 1.00 0.00 O ATOM 601 CB THR A 41 -3.193 2.713 -8.755 1.00 0.00 C ATOM 602 OG1 THR A 41 -2.683 3.377 -7.594 1.00 0.00 O ATOM 603 CG2 THR A 41 -4.306 1.758 -8.352 1.00 0.00 C ATOM 0 H THR A 41 -3.181 0.864 -10.863 1.00 0.00 H new ATOM 0 HA THR A 41 -1.198 2.623 -9.572 1.00 0.00 H new ATOM 0 HB THR A 41 -3.602 3.452 -9.444 1.00 0.00 H new ATOM 0 HG1 THR A 41 -3.328 3.296 -6.861 1.00 0.00 H new ATOM 0 HG21 THR A 41 -5.096 2.313 -7.846 1.00 0.00 H new ATOM 0 HG22 THR A 41 -4.713 1.277 -9.242 1.00 0.00 H new ATOM 0 HG23 THR A 41 -3.908 0.999 -7.679 1.00 0.00 H new ATOM 611 N TRP A 42 -1.679 0.905 -7.325 1.00 0.00 N ATOM 612 CA TRP A 42 -1.324 -0.183 -6.419 1.00 0.00 C ATOM 613 C TRP A 42 -1.879 0.071 -5.022 1.00 0.00 C ATOM 614 O TRP A 42 -2.200 1.206 -4.668 1.00 0.00 O ATOM 615 CB TRP A 42 0.195 -0.347 -6.356 1.00 0.00 C ATOM 616 CG TRP A 42 0.904 0.872 -5.849 1.00 0.00 C ATOM 617 CD1 TRP A 42 1.507 1.841 -6.600 1.00 0.00 C ATOM 618 CD2 TRP A 42 1.086 1.251 -4.480 1.00 0.00 C ATOM 619 NE1 TRP A 42 2.052 2.799 -5.779 1.00 0.00 N ATOM 620 CE2 TRP A 42 1.806 2.461 -4.475 1.00 0.00 C ATOM 621 CE3 TRP A 42 0.707 0.686 -3.259 1.00 0.00 C ATOM 622 CZ2 TRP A 42 2.155 3.113 -3.296 1.00 0.00 C ATOM 623 CZ3 TRP A 42 1.055 1.335 -2.090 1.00 0.00 C ATOM 624 CH2 TRP A 42 1.773 2.538 -2.114 1.00 0.00 C ATOM 0 H TRP A 42 -1.932 1.777 -6.860 1.00 0.00 H new ATOM 0 HA TRP A 42 -1.765 -1.102 -6.804 1.00 0.00 H new ATOM 0 HB2 TRP A 42 0.435 -1.193 -5.712 1.00 0.00 H new ATOM 0 HB3 TRP A 42 0.569 -0.588 -7.351 1.00 0.00 H new ATOM 0 HD1 TRP A 42 1.549 1.852 -7.679 1.00 0.00 H new ATOM 0 HE1 TRP A 42 2.558 3.628 -6.091 1.00 0.00 H new ATOM 0 HE3 TRP A 42 0.153 -0.240 -3.230 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.708 4.040 -3.313 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.768 0.907 -1.141 1.00 0.00 H new ATOM 0 HH2 TRP A 42 2.030 3.021 -1.183 1.00 0.00 H new ATOM 635 N ARG A 43 -1.989 -0.992 -4.232 1.00 0.00 N ATOM 636 CA ARG A 43 -2.506 -0.883 -2.873 1.00 0.00 C ATOM 637 C ARG A 43 -1.801 -1.867 -1.943 1.00 0.00 C ATOM 638 O ARG A 43 -1.641 -3.043 -2.272 1.00 0.00 O ATOM 639 CB ARG A 43 -4.015 -1.141 -2.856 1.00 0.00 C ATOM 640 CG ARG A 43 -4.842 0.057 -3.293 1.00 0.00 C ATOM 641 CD ARG A 43 -5.263 0.906 -2.103 1.00 0.00 C ATOM 642 NE ARG A 43 -6.696 1.187 -2.112 1.00 0.00 N ATOM 643 CZ ARG A 43 -7.631 0.244 -2.078 1.00 0.00 C ATOM 644 NH1 ARG A 43 -7.285 -1.035 -2.034 1.00 0.00 N ATOM 645 NH2 ARG A 43 -8.914 0.578 -2.090 1.00 0.00 N ATOM 0 H ARG A 43 -1.727 -1.938 -4.509 1.00 0.00 H new ATOM 0 HA ARG A 43 -2.313 0.129 -2.518 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -4.238 -1.984 -3.510 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -4.314 -1.431 -1.849 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -4.264 0.665 -3.989 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -5.727 -0.286 -3.828 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -5.000 0.391 -1.179 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -4.709 1.845 -2.113 1.00 0.00 H new ATOM 0 HE ARG A 43 -6.996 2.161 -2.146 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -6.299 -1.297 -2.026 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -8.005 -1.757 -2.008 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -9.185 1.561 -2.125 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -9.630 -0.148 -2.064 1.00 0.00 H new ATOM 659 N CYS A 44 -1.382 -1.377 -0.781 1.00 0.00 N ATOM 660 CA CYS A 44 -0.693 -2.212 0.197 1.00 0.00 C ATOM 661 C CYS A 44 -1.413 -3.544 0.378 1.00 0.00 C ATOM 662 O CYS A 44 -2.515 -3.743 -0.135 1.00 0.00 O ATOM 663 CB CYS A 44 -0.597 -1.485 1.540 1.00 0.00 C ATOM 664 SG CYS A 44 -2.190 -1.310 2.407 1.00 0.00 S ATOM 0 H CYS A 44 -1.507 -0.406 -0.493 1.00 0.00 H new ATOM 0 HA CYS A 44 0.312 -2.410 -0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 44 0.098 -2.024 2.184 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -0.175 -0.494 1.375 1.00 0.00 H new ATOM 0 HG CYS A 44 -2.301 -0.101 2.871 1.00 0.00 H new ATOM 669 N LYS A 45 -0.783 -4.456 1.111 1.00 0.00 N ATOM 670 CA LYS A 45 -1.362 -5.770 1.363 1.00 0.00 C ATOM 671 C LYS A 45 -2.501 -5.680 2.373 1.00 0.00 C ATOM 672 O LYS A 45 -3.237 -6.643 2.582 1.00 0.00 O ATOM 673 CB LYS A 45 -0.288 -6.734 1.874 1.00 0.00 C ATOM 674 CG LYS A 45 1.125 -6.322 1.503 1.00 0.00 C ATOM 675 CD LYS A 45 2.080 -7.502 1.547 1.00 0.00 C ATOM 676 CE LYS A 45 2.207 -8.168 0.186 1.00 0.00 C ATOM 677 NZ LYS A 45 3.050 -9.394 0.244 1.00 0.00 N ATOM 0 H LYS A 45 0.130 -4.309 1.541 1.00 0.00 H new ATOM 0 HA LYS A 45 -1.764 -6.148 0.423 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -0.363 -6.806 2.959 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -0.484 -7.729 1.474 1.00 0.00 H new ATOM 0 HG2 LYS A 45 1.128 -5.888 0.503 1.00 0.00 H new ATOM 0 HG3 LYS A 45 1.471 -5.547 2.188 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.061 -7.165 1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.727 -8.230 2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 45 1.215 -8.427 -0.186 1.00 0.00 H new ATOM 0 HE3 LYS A 45 2.640 -7.463 -0.524 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.112 -9.818 -0.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 4.004 -9.144 0.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.624 -10.077 0.902 1.00 0.00 H new ATOM 691 N VAL A 46 -2.641 -4.514 2.996 1.00 0.00 N ATOM 692 CA VAL A 46 -3.693 -4.295 3.983 1.00 0.00 C ATOM 693 C VAL A 46 -4.942 -3.710 3.334 1.00 0.00 C ATOM 694 O VAL A 46 -6.041 -3.804 3.881 1.00 0.00 O ATOM 695 CB VAL A 46 -3.221 -3.352 5.106 1.00 0.00 C ATOM 696 CG1 VAL A 46 -4.185 -3.399 6.282 1.00 0.00 C ATOM 697 CG2 VAL A 46 -1.812 -3.714 5.548 1.00 0.00 C ATOM 0 H VAL A 46 -2.039 -3.706 2.835 1.00 0.00 H new ATOM 0 HA VAL A 46 -3.932 -5.268 4.412 1.00 0.00 H new ATOM 0 HB VAL A 46 -3.206 -2.333 4.719 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -3.836 -2.727 7.066 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -5.176 -3.088 5.952 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -4.234 -4.416 6.672 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -1.495 -3.038 6.342 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -1.799 -4.739 5.918 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -1.131 -3.625 4.702 1.00 0.00 H new ATOM 707 N CYS A 47 -4.767 -3.105 2.163 1.00 0.00 N ATOM 708 CA CYS A 47 -5.879 -2.505 1.439 1.00 0.00 C ATOM 709 C CYS A 47 -6.366 -3.428 0.325 1.00 0.00 C ATOM 710 O CYS A 47 -7.569 -3.611 0.138 1.00 0.00 O ATOM 711 CB CYS A 47 -5.463 -1.155 0.850 1.00 0.00 C ATOM 712 SG CYS A 47 -5.389 0.197 2.069 1.00 0.00 S ATOM 0 H CYS A 47 -3.864 -3.018 1.696 1.00 0.00 H new ATOM 0 HA CYS A 47 -6.696 -2.351 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -4.485 -1.261 0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -6.166 -0.882 0.063 1.00 0.00 H new ATOM 0 HG CYS A 47 -4.231 0.185 2.660 1.00 0.00 H new ATOM 717 N ALA A 48 -5.423 -4.008 -0.409 1.00 0.00 N ATOM 718 CA ALA A 48 -5.755 -4.915 -1.502 1.00 0.00 C ATOM 719 C ALA A 48 -6.379 -6.203 -0.976 1.00 0.00 C ATOM 720 O ALA A 48 -7.125 -6.879 -1.686 1.00 0.00 O ATOM 721 CB ALA A 48 -4.514 -5.227 -2.325 1.00 0.00 C ATOM 0 H ALA A 48 -4.423 -3.867 -0.267 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.487 -4.421 -2.141 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.777 -5.905 -3.137 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -4.111 -4.303 -2.740 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -3.764 -5.697 -1.689 1.00 0.00 H new ATOM 727 N LYS A 49 -6.071 -6.537 0.273 1.00 0.00 N ATOM 728 CA LYS A 49 -6.602 -7.744 0.895 1.00 0.00 C ATOM 729 C LYS A 49 -8.125 -7.771 0.817 1.00 0.00 C ATOM 730 O LYS A 49 -8.711 -8.698 0.259 1.00 0.00 O ATOM 731 CB LYS A 49 -6.154 -7.829 2.356 1.00 0.00 C ATOM 732 CG LYS A 49 -5.327 -9.065 2.667 1.00 0.00 C ATOM 733 CD LYS A 49 -5.825 -9.767 3.919 1.00 0.00 C ATOM 734 CE LYS A 49 -4.673 -10.183 4.820 1.00 0.00 C ATOM 735 NZ LYS A 49 -5.041 -10.107 6.262 1.00 0.00 N ATOM 0 H LYS A 49 -5.456 -5.988 0.874 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.212 -8.605 0.351 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -5.571 -6.941 2.601 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -7.034 -7.820 2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.367 -9.753 1.822 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -4.283 -8.782 2.798 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.496 -9.105 4.466 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.405 -10.646 3.638 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -4.370 -11.201 4.576 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -3.813 -9.541 4.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -4.229 -10.398 6.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -5.306 -9.130 6.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -5.845 -10.739 6.449 1.00 0.00 H new