#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k1f s THR 3 N 0.00 4.69 0.26 1.09 2.01 -1.26 -5.00 115.64 117.43 3k1f s THR 3 Ca 0.00 -2.20 -0.30 0.00 0.31 0.00 0.00 61.69 59.50 3k1f s THR 3 Cb 0.00 -4.98 -0.10 0.00 0.01 0.00 0.00 72.50 67.43 3k1f s THR 3 CO 0.00 -1.73 1.45 0.72 -0.69 0.00 0.00 174.62 174.37 3k1f s PHE 4 N 2.62 2.99 0.77 4.92 -0.12 -1.26 -5.05 117.98 122.85 3k1f s PHE 4 Ca 0.44 1.01 -0.04 0.00 -0.05 0.00 0.00 56.93 58.30 3k1f s PHE 4 Cb -0.01 -3.84 0.14 0.00 -0.63 0.00 0.00 43.02 38.68 3k1f s PHE 4 CO 0.00 -2.73 1.05 -0.98 -0.05 0.00 0.00 175.22 172.51 3k1f s ARG 5 N -0.43 1.49 0.27 1.99 1.70 -1.26 -5.03 118.95 117.67 3k1f s ARG 5 Ca 0.59 -0.98 0.05 0.00 -0.47 0.00 0.00 55.73 54.92 3k1f s ARG 5 Cb -0.42 -2.24 -0.06 0.00 -0.57 0.00 0.00 34.95 31.66 3k1f s ARG 5 CO 0.44 -1.63 -0.03 -0.06 -1.08 0.00 0.00 175.30 172.95 3k1f s PHE 6 N -3.28 1.81 0.59 5.89 0.40 -1.26 -3.75 117.98 118.38 3k1f s PHE 6 Ca 0.68 -0.80 -0.18 0.00 -0.60 0.00 0.00 56.93 56.02 3k1f s PHE 6 Cb -0.05 -1.06 -0.06 0.00 0.51 0.00 0.00 43.02 42.36 3k1f s PHE 6 CO 0.46 0.14 0.80 0.00 0.70 0.00 0.00 175.22 177.32 3k1f h ARG 8 N 0.36 0.21 0.00 0.00 0.11 -1.97 -3.24 114.38 109.86 3k1f h ARG 8 Ca -0.47 -0.36 0.00 0.00 0.10 0.00 0.00 59.98 59.25 3k1f h ARG 8 Cb 1.38 0.13 0.00 0.00 1.11 0.00 0.00 29.97 32.59 3k1f h ARG 8 CO 0.49 1.17 0.00 -0.25 0.10 0.00 0.00 179.97 181.48 3k1f n ASP 9 N -3.83 0.00 -0.59 0.08 8.00 -1.26 -4.29 116.55 114.66 3k1f n ASP 9 Ca -0.29 0.35 0.06 0.00 0.71 0.00 0.00 54.79 55.62 3k1f n ASP 9 Cb 0.93 -0.08 0.18 0.00 -0.02 0.00 0.00 41.12 42.13 3k1f n ASP 9 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 3k1f n ASN 11 N 0.43 -5.64 -4.21 0.00 5.15 -1.22 -5.00 115.26 104.77 3k1f n ASN 11 Ca 0.12 -0.76 -0.12 0.00 -0.60 0.00 0.00 54.58 53.22 3k1f n ASN 11 Cb 0.28 -2.81 -0.10 0.00 -0.53 0.00 0.00 39.78 36.62 3k1f n ASN 11 CO 0.00 0.00 0.00 0.20 1.40 0.00 0.00 177.26 178.86 3k1f s ASN 12 N -3.07 0.86 0.27 1.20 0.02 -1.26 -4.82 114.94 108.14 3k1f s ASN 12 Ca 0.08 -1.19 -0.30 0.00 -1.02 0.00 0.00 52.86 50.43 3k1f s ASN 12 Cb -0.03 0.19 -0.13 0.00 0.02 0.00 0.00 41.25 41.29 3k1f s ASN 12 CO 0.86 -0.63 1.32 0.80 0.02 0.00 0.00 177.10 179.47 3k1f n MET 13 N -0.18 1.95 -3.24 -0.60 1.56 -1.26 0.18 117.12 115.52 3k1f n MET 13 Ca -0.06 0.69 -0.40 0.00 -0.27 0.00 0.00 57.70 57.66 3k1f n MET 13 Cb 0.63 -2.29 -0.08 0.00 2.15 0.00 0.00 33.22 33.64 3k1f n MET 13 CO 0.00 0.00 0.00 -0.51 -0.73 0.00 0.00 175.97 174.73 3k1f s LEU 14 N -0.14 4.13 -0.14 -0.89 1.43 -1.25 -4.61 118.68 117.21 3k1f s LEU 14 Ca 0.64 0.35 -0.06 0.00 -1.03 0.00 0.00 54.13 54.03 3k1f s LEU 14 Cb -0.64 -2.63 -0.04 0.00 0.03 0.00 0.00 46.19 42.91 3k1f s LEU 14 CO 0.54 -0.34 0.07 -0.31 0.23 0.00 0.00 176.35 176.54 3k1f s TYR 15 N 2.33 3.33 0.52 0.29 1.51 0.07 -4.75 117.35 120.66 3k1f s TYR 15 Ca 0.20 0.24 -0.18 0.00 -1.01 0.00 0.00 57.07 56.32 3k1f s TYR 15 Cb -0.16 -1.97 -0.07 0.00 -0.11 0.00 0.00 41.96 39.65 3k1f s TYR 15 CO 0.10 0.39 1.03 -2.14 -1.11 0.00 0.00 175.55 173.83 3k1f s PRO 16 N -0.31 3.70 -0.10 -1.71 0.02 -1.26 0.55 135.00 135.88 3k1f s PRO 16 Ca 0.09 1.22 -0.05 0.00 0.02 0.00 0.00 61.00 62.29 3k1f s PRO 16 Cb -0.12 -2.09 0.05 0.00 0.02 0.00 0.00 34.50 32.36 3k1f s PRO 16 CO 0.02 -0.50 0.22 1.03 -0.33 0.00 0.00 177.00 177.44 3k1f s ARG 17 N -3.65 0.17 -0.39 5.54 1.81 -0.21 -4.86 118.95 117.35 3k1f s ARG 17 Ca 0.64 0.51 -0.20 0.00 -1.72 0.00 0.00 55.73 54.96 3k1f s ARG 17 Cb -0.15 -0.13 0.01 0.00 -0.45 0.00 0.00 34.95 34.23 3k1f s ARG 17 CO 0.27 -0.18 0.62 -2.00 -0.68 0.00 0.00 175.30 173.32 3k1f s GLU 18 N 1.38 3.50 -0.73 3.54 2.12 -1.26 -1.16 118.70 126.09 3k1f s GLU 18 Ca -0.08 -0.17 -0.26 0.00 0.36 0.00 0.00 54.97 54.83 3k1f s GLU 18 Cb -0.11 -3.87 -0.02 0.00 0.26 0.00 0.00 34.13 30.39 3k1f s GLU 18 CO -0.08 -0.83 1.80 0.34 -0.54 0.00 0.00 175.26 175.95 3k1f s ASP 19 N 1.87 5.40 0.26 -1.70 -1.08 0.01 -4.84 116.67 116.60 3k1f s ASP 19 Ca 0.23 -0.14 -0.02 0.00 -0.52 0.00 0.00 52.55 52.09 3k1f s ASP 19 Cb -0.14 -2.54 0.47 0.00 -1.46 0.00 0.00 42.92 39.24 3k1f s ASP 19 CO 0.16 -2.37 1.81 0.11 0.52 0.00 0.00 175.17 175.39 3k1f h LYS 20 N 13.08 0.78 0.00 4.34 6.56 -1.95 -0.72 116.57 138.66 3k1f h LYS 20 Ca -0.13 -0.05 0.00 0.00 -1.06 0.00 0.00 60.65 59.41 3k1f h LYS 20 Cb 1.10 -0.18 0.00 0.00 -0.57 0.00 0.00 32.23 32.58 3k1f h LYS 20 CO 1.24 0.52 0.00 -1.91 -2.06 0.00 0.00 179.45 177.23 3k1f n GLU 21 N -4.74 0.00 0.00 3.15 2.13 -1.26 -3.32 120.64 116.60 3k1f n GLU 21 Ca 0.16 0.56 0.14 0.00 0.66 0.00 0.00 57.16 58.67 3k1f n GLU 21 Cb 0.33 -1.18 0.44 0.00 0.27 0.00 0.00 31.44 31.31 3k1f n GLU 21 CO 0.00 0.00 0.00 0.09 -0.41 0.00 0.00 177.13 176.81 3k1f n ASN 22 N -1.55 1.76 -3.25 4.31 3.02 -1.24 -4.99 115.26 113.32 3k1f n ASN 22 Ca 0.00 -1.57 -0.09 0.00 -0.03 0.00 0.00 54.58 52.89 3k1f n ASN 22 Cb 0.00 0.01 0.02 0.00 -0.61 0.00 0.00 39.78 39.19 3k1f n ASN 22 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 3k1f n ASN 23 N 0.36 -6.97 -3.99 6.41 3.02 -0.30 -5.06 115.26 108.74 3k1f n ASN 23 Ca 0.18 -0.40 -0.09 0.00 -0.03 0.00 0.00 54.58 54.24 3k1f n ASN 23 Cb 0.40 -4.63 -0.11 0.00 -0.61 0.00 0.00 39.78 34.83 3k1f n ASN 23 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3k1f s ARG 24 N -3.81 0.34 -0.06 3.52 1.70 -1.08 -5.02 118.95 114.54 3k1f s ARG 24 Ca 0.13 -0.65 -0.09 0.00 -0.47 0.00 0.00 55.73 54.65 3k1f s ARG 24 Cb -0.03 0.10 -0.05 0.00 -0.57 0.00 0.00 34.95 34.40 3k1f s ARG 24 CO 0.78 -0.05 0.25 -1.17 -1.08 0.00 0.00 175.30 174.03 3k1f s LEU 25 N -1.55 4.41 -0.05 -1.89 2.96 -1.26 -0.81 118.68 120.50 3k1f s LEU 25 Ca -0.14 0.64 -0.02 0.00 -0.22 0.00 0.00 54.13 54.39 3k1f s LEU 25 Cb -0.09 -2.35 0.03 0.00 0.50 0.00 0.00 46.19 44.28 3k1f s LEU 25 CO -0.01 0.35 0.04 -0.76 -1.32 0.00 0.00 176.35 174.65 3k1f s LEU 26 N -1.19 0.37 -0.10 -0.68 1.02 -0.30 -1.29 118.68 116.51 3k1f s LEU 26 Ca 0.20 0.03 -0.24 0.00 0.02 0.00 0.00 54.13 54.13 3k1f s LEU 26 Cb -0.14 -0.23 -0.03 0.00 0.02 0.00 0.00 46.19 45.82 3k1f s LEU 26 CO 0.09 -0.22 0.76 -0.36 0.02 0.00 0.00 176.35 176.65 3k1f s PHE 27 N 1.99 3.52 0.15 0.29 0.40 -0.23 -1.05 117.98 123.05 3k1f s PHE 27 Ca 0.03 1.27 0.08 0.00 -0.60 0.00 0.00 56.93 57.72 3k1f s PHE 27 Cb -0.12 -2.90 -0.04 0.00 0.51 0.00 0.00 43.02 40.47 3k1f s PHE 27 CO -0.04 -0.04 -0.18 -1.83 0.70 0.00 0.00 175.22 173.83 3k1f s GLU 28 N 1.31 1.21 -0.18 0.44 -1.05 0.19 -1.16 118.70 119.47 3k1f s GLU 28 Ca 0.38 -1.34 -0.18 0.00 -0.15 0.00 0.00 54.97 53.68 3k1f s GLU 28 Cb -0.18 -1.29 -0.03 0.00 -0.44 0.00 0.00 34.13 32.19 3k1f s GLU 28 CO 0.17 0.27 0.51 0.00 0.95 0.00 0.00 175.26 177.16 3k1f n ARG 30 N 4.56 1.54 0.14 0.00 1.74 -1.26 -3.22 116.66 120.16 3k1f n ARG 30 Ca -0.05 -0.84 0.12 0.00 -0.77 0.00 0.00 57.85 56.31 3k1f n ARG 30 Cb 0.51 -1.48 0.09 0.00 -1.02 0.00 0.00 32.46 30.55 3k1f n ARG 30 CO 0.00 0.00 0.00 1.15 -1.52 0.00 0.00 177.63 177.26 3k1f h THR 31 N 2.04 0.00 -0.17 0.55 2.02 -1.93 -3.48 112.91 111.94 3k1f h THR 31 Ca 0.00 -0.94 0.00 0.00 0.77 0.00 0.00 66.41 66.24 3k1f h THR 31 Cb 0.45 1.65 0.00 0.00 -1.74 0.00 0.00 68.15 68.51 3k1f h THR 31 CO 0.00 0.00 0.00 0.00 0.37 0.00 0.00 175.52 175.89 3k1f n SER 33 N 0.00 2.03 -4.71 0.00 7.64 -1.26 -4.81 113.62 112.51 3k1f n SER 33 Ca 0.00 -1.54 -0.42 0.00 1.01 0.00 0.00 58.87 57.92 3k1f n SER 33 Cb 0.00 -0.05 -0.03 0.00 -1.01 0.00 0.00 64.21 63.12 3k1f n SER 33 CO 0.00 0.00 0.00 -0.47 -3.01 0.00 0.00 175.04 171.56 3k1f s TYR 34 N -0.85 2.97 -0.02 1.43 5.04 -1.26 -4.93 117.35 119.73 3k1f s TYR 34 Ca 0.13 0.61 0.04 0.00 -2.44 0.00 0.00 57.07 55.42 3k1f s TYR 34 Cb 0.09 -3.90 -0.01 0.00 0.35 0.00 0.00 41.96 38.49 3k1f s TYR 34 CO 0.12 -3.36 -0.15 0.08 -1.34 0.00 0.00 175.55 170.90 3k1f s VAL 35 N 1.43 1.18 -0.00 3.14 1.01 -1.26 -1.24 120.40 124.65 3k1f s VAL 35 Ca 0.70 -0.62 0.00 0.00 0.00 0.00 0.00 61.98 62.06 3k1f s VAL 35 Cb -0.42 -0.99 -0.00 0.00 0.00 0.00 0.00 36.38 34.97 3k1f s VAL 35 CO 0.31 0.34 -0.01 -1.83 0.00 0.00 0.00 175.10 173.90 3k1f s GLU 36 N -0.23 0.12 0.66 2.72 -1.05 -0.30 -5.00 118.70 115.60 3k1f s GLU 36 Ca 0.03 -0.06 -0.17 0.00 -0.15 0.00 0.00 54.97 54.62 3k1f s GLU 36 Cb -0.07 -0.10 -0.02 0.00 -0.44 0.00 0.00 34.13 33.50 3k1f s GLU 36 CO -0.00 0.03 1.06 -0.85 0.95 0.00 0.00 175.26 176.44 3k1f n GLU 37 N 3.01 0.81 -2.02 -4.83 0.28 -1.26 -1.07 120.64 115.55 3k1f n GLU 37 Ca -0.12 0.33 -0.43 0.00 -0.16 0.00 0.00 57.16 56.78 3k1f n GLU 37 Cb 0.59 -2.29 -0.03 0.00 1.43 0.00 0.00 31.44 31.15 3k1f n GLU 37 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 3k1f s ALA 38 N -1.59 3.34 0.33 -1.84 0.00 -0.41 -4.69 121.76 116.90 3k1f s ALA 38 Ca 0.77 0.66 0.17 0.00 0.00 0.00 0.00 51.96 53.56 3k1f s ALA 38 Cb -0.38 -3.84 0.83 0.00 0.00 0.00 0.00 23.12 19.73 3k1f s ALA 38 CO 0.46 -1.85 1.84 0.78 0.00 0.00 0.00 175.76 176.99 3k1f h GLY 39 N 11.51 0.00 -4.51 0.00 0.00 -1.91 -3.45 103.07 104.71 3k1f h GLY 39 Ca -0.36 0.00 -0.05 0.00 0.00 0.00 0.00 47.33 46.92 3k1f h GLY 39 CO 0.98 0.00 0.17 -0.45 0.00 0.00 0.00 176.54 177.25 3k1f s SER 40 N -6.68 -0.69 0.00 0.19 0.15 -1.26 -5.05 113.70 100.36 3k1f s SER 40 Ca -0.02 1.07 0.13 0.00 0.70 0.00 0.00 55.95 57.82 3k1f s SER 40 Cb 0.13 0.99 0.69 0.00 -1.71 0.00 0.00 66.02 66.12 3k1f s SER 40 CO 0.69 -0.42 1.30 -2.65 1.20 0.00 0.00 173.24 173.36 3k1f n PRO 41 N 1.78 0.24 -2.18 5.44 -0.02 -1.26 -4.68 135.00 134.33 3k1f n PRO 41 Ca -0.16 0.12 -0.41 0.00 -2.02 0.00 0.00 63.50 61.03 3k1f n PRO 41 Cb 0.56 -1.50 -0.03 0.00 -0.02 0.00 0.00 33.50 32.51 3k1f n PRO 41 CO 0.00 0.00 0.00 -1.17 1.98 0.00 0.00 175.50 176.31 3k1f s LEU 42 N -2.43 3.42 -0.21 2.45 2.96 -1.26 -4.87 118.68 118.74 3k1f s LEU 42 Ca 0.14 0.63 -0.12 0.00 -0.22 0.00 0.00 54.13 54.55 3k1f s LEU 42 Cb 0.09 -3.07 -0.19 0.00 0.50 0.00 0.00 46.19 43.51 3k1f s LEU 42 CO 0.19 -1.87 0.05 0.52 -1.32 0.00 0.00 176.35 173.91 3k1f n VAL 43 N 7.13 1.59 -4.63 1.68 0.31 -1.26 -4.88 118.33 118.27 3k1f n VAL 43 Ca 0.18 -0.36 -0.23 0.00 -0.01 0.00 0.00 64.34 63.93 3k1f n VAL 43 Cb 0.49 -1.83 -0.15 0.00 -0.91 0.00 0.00 33.84 31.44 3k1f n VAL 43 CO 0.00 0.00 0.00 -0.47 -1.32 0.00 0.00 176.83 175.04 3k1f s TYR 44 N -2.47 1.35 -0.02 3.52 5.04 -1.26 -4.99 117.35 118.51 3k1f s TYR 44 Ca -0.31 -0.28 0.00 0.00 -2.44 0.00 0.00 57.07 54.05 3k1f s TYR 44 Cb 0.09 -0.85 0.03 0.00 0.35 0.00 0.00 41.96 41.57 3k1f s TYR 44 CO 0.61 -0.00 0.01 0.50 -1.34 0.00 0.00 175.55 175.33 3k1f s ARG 45 N -0.55 0.15 -0.13 4.97 3.52 -1.26 -5.04 118.95 120.61 3k1f s ARG 45 Ca 0.05 0.11 -0.12 0.00 -0.13 0.00 0.00 55.73 55.64 3k1f s ARG 45 Cb -0.06 -0.36 -0.04 0.00 -1.56 0.00 0.00 34.95 32.93 3k1f s ARG 45 CO -0.00 -0.13 -0.23 1.58 -0.81 0.00 0.00 175.30 175.71 3k1f n HIS 46 N 4.07 0.28 -3.39 5.12 -0.00 -1.26 -5.03 115.22 115.01 3k1f n HIS 46 Ca -0.26 0.12 -0.12 0.00 0.46 0.00 0.00 57.72 57.92 3k1f n HIS 46 Cb 0.51 -0.50 0.00 0.00 -0.12 0.00 0.00 29.99 29.88 3k1f n HIS 46 CO 0.00 0.00 0.00 -1.91 0.46 0.00 0.00 176.34 174.89 3k1f n GLU 47 N -4.09 -1.47 -0.26 1.57 2.13 -1.26 -4.92 120.64 112.34 3k1f n GLU 47 Ca -0.09 1.19 -0.05 0.00 0.66 0.00 0.00 57.16 58.87 3k1f n GLU 47 Cb 0.34 -4.14 0.06 0.00 0.27 0.00 0.00 31.44 27.96 3k1f n GLU 47 CO 0.00 0.00 0.00 -0.07 -0.41 0.00 0.00 177.13 176.65 3k1f h LEU 48 N 0.22 0.83 -8.47 4.31 4.07 -2.08 -3.38 115.31 110.82 3k1f h LEU 48 Ca -0.29 -0.04 -0.64 0.00 0.08 0.00 0.00 57.88 56.98 3k1f h LEU 48 Cb 1.19 -0.21 -0.15 0.00 1.08 0.00 0.00 40.66 42.57 3k1f h LEU 48 CO 0.33 0.62 0.31 -0.63 -1.08 0.00 0.00 178.44 177.99 3k1f s ILE 49 N -6.07 4.64 -0.33 1.22 1.01 -1.26 -5.04 121.20 115.37 3k1f s ILE 49 Ca -0.13 -0.01 -0.18 0.00 0.00 0.00 0.00 60.65 60.33 3k1f s ILE 49 Cb 0.14 -4.40 -0.01 0.00 0.01 0.00 0.00 42.46 38.20 3k1f s ILE 49 CO 0.78 -0.91 0.49 -0.89 0.00 0.00 0.00 174.94 174.40 3k1f s THR 50 N 3.29 5.05 -0.04 2.92 2.01 -1.26 -4.89 115.64 122.72 3k1f s THR 50 Ca 0.24 0.44 0.12 0.00 0.31 0.00 0.00 61.69 62.80 3k1f s THR 50 Cb -0.15 -3.90 -0.18 0.00 0.01 0.00 0.00 72.50 68.27 3k1f s THR 50 CO 0.17 -0.12 0.22 -3.20 -0.69 0.00 0.00 174.62 171.00 3k1f n ASN 51 N 5.64 2.10 -4.60 3.53 5.15 -1.26 -4.95 115.26 120.88 3k1f n ASN 51 Ca -0.05 0.00 -0.42 0.00 -0.60 0.00 0.00 54.58 53.50 3k1f n ASN 51 Cb 0.49 1.40 -0.04 0.00 -0.53 0.00 0.00 39.78 41.10 3k1f n ASN 51 CO 0.00 0.00 0.00 0.27 1.40 0.00 0.00 177.26 178.93 3k1f s ILE 52 N -2.74 4.62 0.00 -1.44 -4.36 -1.26 -3.73 121.20 112.28 3k1f s ILE 52 Ca -0.05 1.13 0.00 0.00 -0.26 0.00 0.00 60.65 61.47 3k1f s ILE 52 Cb 0.07 -4.31 0.00 0.00 1.25 0.00 0.00 42.46 39.47 3k1f s ILE 52 CO 0.52 -0.51 0.00 0.61 0.24 0.00 0.00 174.94 175.79 3k1f n GLY 53 N 4.41 -0.45 0.16 6.27 0.00 -1.26 -5.07 105.19 109.24 3k1f n GLY 53 Ca 0.06 0.00 -0.06 0.00 0.00 0.00 0.00 46.02 46.02 3k1f n GLY 53 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 3k1f h GLU 54 N 0.00 -0.37 -5.29 1.61 5.08 -1.94 -3.25 114.58 110.42 3k1f h GLU 54 Ca 0.00 0.03 -0.69 0.00 -1.00 0.00 0.00 59.36 57.70 3k1f h GLU 54 Cb 0.00 0.08 -0.07 0.00 0.50 0.00 0.00 28.75 29.27 3k1f h GLU 54 CO 0.00 -0.25 2.49 0.25 -1.00 0.00 0.00 179.01 180.51 3k1f n THR 55 N -3.54 3.79 -4.50 1.13 -2.24 -1.26 -3.54 114.28 104.12 3k1f n THR 55 Ca -0.05 -3.77 -0.24 0.00 -2.27 0.00 0.00 64.05 57.72 3k1f n THR 55 Cb 0.15 -2.43 -0.09 0.00 -2.10 0.00 0.00 70.33 65.86 3k1f n THR 55 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 3k1f s ALA 56 N 3.93 2.78 -1.06 6.98 0.00 -1.26 -4.89 121.76 128.25 3k1f s ALA 56 Ca 0.52 -1.45 -0.04 0.00 0.00 0.00 0.00 51.96 50.99 3k1f s ALA 56 Cb 0.07 0.70 0.00 0.00 0.00 0.00 0.00 23.12 23.89 3k1f s ALA 56 CO 0.03 -0.32 0.52 0.41 0.00 0.00 0.00 175.76 176.40 3k1f n GLY 57 N -0.85 -0.14 3.29 0.00 0.00 -1.26 -4.86 105.19 101.37 3k1f n GLY 57 Ca -0.05 -0.12 -0.35 0.00 0.00 0.00 0.00 46.02 45.50 3k1f n GLY 57 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3k1f s VAL 58 N -3.04 3.35 0.42 1.61 1.01 -1.26 -4.99 120.40 117.50 3k1f s VAL 58 Ca 0.26 -0.66 0.07 0.00 0.00 0.00 0.00 61.98 61.65 3k1f s VAL 58 Cb -0.11 -2.60 -0.07 0.00 0.00 0.00 0.00 36.38 33.59 3k1f s VAL 58 CO 0.32 0.31 0.05 -0.69 0.00 0.00 0.00 175.10 175.09 3k1f s VAL 59 N 1.45 2.02 0.01 2.92 1.01 -1.26 -5.03 120.40 121.52 3k1f s VAL 59 Ca 0.04 -1.93 0.29 0.00 0.00 0.00 0.00 61.98 60.38 3k1f s VAL 59 Cb -0.15 -2.95 0.33 0.00 0.00 0.00 0.00 36.38 33.61 3k1f s VAL 59 CO -0.03 0.00 1.86 -0.61 0.00 0.00 0.00 175.10 176.32 3k1f h GLN 60 N 1.66 0.00 0.00 2.72 5.75 -2.04 -3.13 115.11 120.07 3k1f h GLN 60 Ca -0.44 0.00 0.00 0.00 -0.15 0.00 0.00 58.65 58.06 3k1f h GLN 60 Cb 1.25 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.80 3k1f h GLN 60 CO 0.78 0.08 0.00 -0.25 -2.65 0.00 0.00 178.83 176.79 3k1f n ASP 61 N -3.18 0.00 -0.34 -0.69 8.00 -1.26 -4.21 116.55 114.86 3k1f n ASP 61 Ca 0.01 0.02 0.30 0.00 0.71 0.00 0.00 54.79 55.83 3k1f n ASP 61 Cb 0.39 -0.31 0.63 0.00 -0.02 0.00 0.00 41.12 41.81 3k1f n ASP 61 CO 0.00 0.00 0.00 -0.29 -0.39 0.00 0.00 177.20 176.52 3k1f h ILE 62 N 0.00 0.43 0.00 0.53 2.10 -1.93 0.12 117.51 118.76 3k1f h ILE 62 Ca 0.00 -0.07 -0.08 0.00 1.08 0.00 0.00 64.86 65.79 3k1f h ILE 62 Cb 0.24 0.21 -0.01 0.00 -1.09 0.00 0.00 36.82 36.17 3k1f h ILE 62 CO 0.00 0.04 -0.40 1.23 -1.08 0.00 0.00 178.15 177.94 3k1f h GLY 63 N 0.20 0.00 1.82 8.18 0.00 -1.88 -3.26 103.07 108.12 3k1f h GLY 63 Ca 0.61 0.00 -0.08 0.00 0.00 0.00 0.00 47.33 47.87 3k1f h GLY 63 CO -0.19 0.00 -0.26 1.48 0.00 0.00 0.00 176.54 177.57 3k1f h SER 64 N 0.00 0.22 -2.74 0.19 4.64 -1.06 -3.43 113.55 111.36 3k1f h SER 64 Ca -0.00 -0.06 -0.56 0.00 -0.47 0.00 0.00 61.79 60.69 3k1f h SER 64 Cb 0.88 -0.06 -0.02 0.00 -0.31 0.00 0.00 62.40 62.89 3k1f h SER 64 CO 0.05 0.49 1.12 -0.62 -0.87 0.00 0.00 176.83 177.00 3k1f s ASP 65 N -6.88 6.43 0.49 4.97 -1.08 -1.23 -4.91 116.67 114.45 3k1f s ASP 65 Ca -0.05 1.70 0.29 0.00 -0.52 0.00 0.00 52.55 53.98 3k1f s ASP 65 Cb 0.14 -2.53 0.99 0.00 -1.46 0.00 0.00 42.92 40.07 3k1f s ASP 65 CO 0.75 -1.20 1.84 1.55 0.52 0.00 0.00 175.17 178.63 3k1f h PRO 66 N 10.53 0.00 0.04 4.34 0.13 -1.92 -3.34 132.00 141.78 3k1f h PRO 66 Ca -0.34 0.00 0.02 0.00 -0.87 0.00 0.00 66.00 64.81 3k1f h PRO 66 Cb 1.16 0.00 -0.05 0.00 0.13 0.00 0.00 31.00 32.23 3k1f h PRO 66 CO 0.99 0.00 -0.50 1.79 -0.23 0.00 0.00 178.00 180.05 3k1f h THR 67 N 0.00 0.04 -2.65 1.56 1.35 -1.97 -3.44 112.91 107.79 3k1f h THR 67 Ca 0.00 0.00 -0.59 0.00 -0.55 0.00 0.00 66.41 65.27 3k1f h THR 67 Cb 0.67 0.04 0.08 0.00 -1.73 0.00 0.00 68.15 67.22 3k1f h THR 67 CO 0.00 0.00 0.56 0.18 -0.25 0.00 0.00 175.52 176.01 3k1f n LEU 68 N -5.47 2.97 -4.80 3.87 4.77 -1.25 -4.97 117.00 112.11 3k1f n LEU 68 Ca -0.07 1.15 -0.35 0.00 -0.03 0.00 0.00 56.01 56.70 3k1f n LEU 68 Cb 0.40 -1.41 -0.06 0.00 -2.33 0.00 0.00 43.42 40.01 3k1f n LEU 68 CO 0.14 -0.58 0.66 -2.16 -1.33 0.00 0.00 177.39 174.12 3k1f s PRO 69 N -0.54 4.42 0.35 3.23 0.04 -1.26 -4.93 135.00 136.30 3k1f s PRO 69 Ca 0.67 1.26 0.01 0.00 0.04 0.00 0.00 61.00 62.98 3k1f s PRO 69 Cb -0.66 -2.54 -0.03 0.00 0.04 0.00 0.00 34.50 31.31 3k1f s PRO 69 CO 0.51 0.13 0.55 1.03 0.04 0.00 0.00 177.00 179.26 3k1f s ARG 70 N -2.53 3.43 0.22 4.56 1.81 -1.26 -3.41 118.95 121.76 3k1f s ARG 70 Ca 0.55 -0.39 -0.07 0.00 -1.72 0.00 0.00 55.73 54.10 3k1f s ARG 70 Cb -0.15 -2.67 -0.02 0.00 -0.45 0.00 0.00 34.95 31.66 3k1f s ARG 70 CO 0.20 0.12 0.30 -1.54 -0.68 0.00 0.00 175.30 173.70 3k1f s SER 71 N -4.05 0.03 -0.18 0.23 1.04 -1.26 -5.02 113.70 104.49 3k1f s SER 71 Ca 0.41 -1.13 0.10 0.00 0.48 0.00 0.00 55.95 55.81 3k1f s SER 71 Cb -0.10 0.48 0.62 0.00 0.10 0.00 0.00 66.02 67.12 3k1f s SER 71 CO 0.36 -0.98 1.44 -0.90 0.98 0.00 0.00 173.24 174.14 3k1f n ASP 72 N -0.31 4.55 -4.83 7.02 5.75 -1.26 -4.30 116.55 123.17 3k1f n ASP 72 Ca -0.01 -2.71 -0.32 0.00 -0.01 0.00 0.00 54.79 51.74 3k1f n ASP 72 Cb 0.64 -0.64 -0.02 0.00 -1.03 0.00 0.00 41.12 40.07 3k1f n ASP 72 CO 0.00 0.00 0.00 -0.13 -0.11 0.00 0.00 177.20 176.96 3k1f s ARG 73 N -2.33 3.70 -0.15 0.11 0.52 -1.26 -4.94 118.95 114.60 3k1f s ARG 73 Ca 0.41 1.06 0.01 0.00 -0.52 0.00 0.00 55.73 56.69 3k1f s ARG 73 Cb 0.31 -2.09 0.02 0.00 0.52 0.00 0.00 34.95 33.71 3k1f s ARG 73 CO 0.12 -0.49 -0.16 -1.83 0.02 0.00 0.00 175.30 172.97 3k1f s GLU 74 N -4.06 2.46 0.17 3.54 -1.05 -1.26 -4.01 118.70 114.49 3k1f s GLU 74 Ca 0.61 -0.62 -0.23 0.00 -0.15 0.00 0.00 54.97 54.58 3k1f s GLU 74 Cb -0.12 -2.21 -0.14 0.00 -0.44 0.00 0.00 34.13 31.22 3k1f s GLU 74 CO 0.33 -0.23 0.41 0.00 0.95 0.00 0.00 175.26 176.73 3k1f h PRO 76 N 0.80 0.00 0.00 0.00 0.11 -1.97 -2.81 132.00 128.13 3k1f h PRO 76 Ca -0.23 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.88 3k1f h PRO 76 Cb 1.17 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.28 3k1f h PRO 76 CO 0.46 0.14 0.00 1.63 -0.21 0.00 0.00 178.00 180.02 3k1f n LYS 77 N -3.69 0.00 0.17 1.05 5.02 -1.26 -4.75 118.16 114.71 3k1f n LYS 77 Ca -0.02 0.00 0.04 0.00 -2.02 0.00 0.00 58.31 56.31 3k1f n LYS 77 Cb 0.25 -0.18 0.29 0.00 -0.02 0.00 0.00 35.03 35.38 3k1f n LYS 77 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3k1f n HIS 79 N -3.63 -1.50 -3.66 0.00 8.25 -1.06 -4.97 115.22 108.66 3k1f n HIS 79 Ca -0.01 0.62 -0.33 0.00 -0.26 0.00 0.00 57.72 57.74 3k1f n HIS 79 Cb 0.54 -4.01 -0.05 0.00 1.12 0.00 0.00 29.99 27.58 3k1f n HIS 79 CO 0.00 0.00 0.00 -1.12 0.64 0.00 0.00 176.34 175.86 3k1f s SER 80 N -3.83 6.55 -0.13 0.41 0.01 -1.26 -4.67 113.70 110.78 3k1f s SER 80 Ca 0.04 0.66 0.07 0.00 1.31 0.00 0.00 55.95 58.03 3k1f s SER 80 Cb -0.01 -2.12 0.43 0.00 0.21 0.00 0.00 66.02 64.53 3k1f s SER 80 CO 0.49 0.15 1.17 0.54 0.41 0.00 0.00 173.24 176.00 3k1f n ARG 81 N 0.66 3.01 -3.26 12.44 5.12 -1.26 -3.33 116.66 130.04 3k1f n ARG 81 Ca -0.07 -1.66 -0.46 0.00 -1.93 0.00 0.00 57.85 53.74 3k1f n ARG 81 Cb 0.52 -1.90 -0.05 0.00 -1.16 0.00 0.00 32.46 29.88 3k1f n ARG 81 CO 0.00 0.00 0.00 -1.21 -1.93 0.00 0.00 177.63 174.49 3k1f s GLU 82 N -1.92 3.02 -0.00 5.56 2.02 -1.26 -4.67 118.70 121.44 3k1f s GLU 82 Ca 0.29 -1.63 0.08 0.00 0.02 0.00 0.00 54.97 53.73 3k1f s GLU 82 Cb 0.22 -4.30 -0.02 0.00 0.10 0.00 0.00 34.13 30.13 3k1f s GLU 82 CO 0.08 -1.39 -0.25 -0.80 0.02 0.00 0.00 175.26 172.93 3k1f s ASN 83 N 3.57 2.91 -0.40 -0.19 -0.87 -1.26 -1.06 114.94 117.64 3k1f s ASN 83 Ca 0.06 -0.48 0.11 0.00 -1.57 0.00 0.00 52.86 50.99 3k1f s ASN 83 Cb -0.28 -0.31 0.37 0.00 -0.02 0.00 0.00 41.25 41.01 3k1f s ASN 83 CO 0.03 0.29 0.81 0.55 -2.57 0.00 0.00 177.10 176.21 3k1f n VAL 84 N 2.31 0.62 -1.04 1.60 3.14 -0.70 -4.02 118.33 120.23 3k1f n VAL 84 Ca -0.16 -4.55 -0.31 0.00 -2.96 0.00 0.00 64.34 56.36 3k1f n VAL 84 Cb 0.52 -0.35 0.13 0.00 -1.06 0.00 0.00 33.84 33.07 3k1f n VAL 84 CO 0.00 0.00 0.00 0.72 -6.46 0.00 0.00 176.83 171.09 3k1f s PHE 85 N -2.74 2.18 0.05 1.45 -0.12 -1.22 -4.29 117.98 113.30 3k1f s PHE 85 Ca 0.40 1.60 -0.13 0.00 -0.05 0.00 0.00 56.93 58.75 3k1f s PHE 85 Cb 0.36 -3.16 0.02 0.00 -0.63 0.00 0.00 43.02 39.60 3k1f s PHE 85 CO -0.08 -2.27 0.28 -0.59 -0.05 0.00 0.00 175.22 172.52 3k1f s PHE 86 N -2.81 -0.07 0.54 3.49 -0.12 -0.66 -4.29 117.98 114.07 3k1f s PHE 86 Ca 0.64 -0.12 -0.19 0.00 -0.05 0.00 0.00 56.93 57.21 3k1f s PHE 86 Cb -0.19 0.07 -0.06 0.00 -0.63 0.00 0.00 43.02 42.21 3k1f s PHE 86 CO 0.57 -0.51 1.08 -1.14 -0.05 0.00 0.00 175.22 175.17 3k1f s GLN 87 N -2.75 3.45 -0.64 1.99 0.74 -1.26 -1.18 119.66 120.01 3k1f s GLN 87 Ca -0.04 1.42 -0.22 0.00 0.05 0.00 0.00 55.36 56.57 3k1f s GLN 87 Cb -0.00 -2.04 -0.15 0.00 1.10 0.00 0.00 33.01 31.92 3k1f s GLN 87 CO -0.05 -0.73 1.79 0.45 -0.55 0.00 0.00 175.29 176.20 3k1f n SER 88 N -1.44 0.22 0.24 6.67 2.88 -0.91 -4.80 113.62 116.49 3k1f n SER 88 Ca 0.10 0.15 0.15 0.00 -1.33 0.00 0.00 58.87 57.95 3k1f n SER 88 Cb 0.52 -0.62 0.84 0.00 -0.75 0.00 0.00 64.21 64.20 3k1f n SER 88 CO 0.00 0.00 0.00 1.56 -1.23 0.00 0.00 175.04 175.37 3k1f h GLN 89 N 7.93 0.00 -5.96 -1.46 1.08 -1.87 -3.39 115.11 111.43 3k1f h GLN 89 Ca -0.04 0.00 -0.47 0.00 -1.45 0.00 0.00 58.65 56.70 3k1f h GLN 89 Cb 0.89 0.00 -0.04 0.00 -0.05 0.00 0.00 27.48 28.28 3k1f h GLN 89 CO 0.92 0.00 1.22 -1.14 -0.95 0.00 0.00 178.83 178.88 3k1f s GLN 90 N -4.70 2.68 -0.74 1.46 0.74 -1.23 -4.86 119.66 113.02 3k1f s GLN 90 Ca -0.05 0.32 -0.09 0.00 0.05 0.00 0.00 55.36 55.60 3k1f s GLN 90 Cb 0.16 -4.52 -0.07 0.00 1.10 0.00 0.00 33.01 29.67 3k1f s GLN 90 CO 0.57 -2.80 1.91 0.54 -0.55 0.00 0.00 175.29 174.96 3k1f n ARG 91 N 9.14 1.63 -4.02 1.67 5.12 -1.26 -4.86 116.66 124.07 3k1f n ARG 91 Ca 0.23 -1.38 -0.30 0.00 -1.93 0.00 0.00 57.85 54.47 3k1f n ARG 91 Cb 0.51 -2.47 -0.06 0.00 -1.16 0.00 0.00 32.46 29.28 3k1f n ARG 91 CO 0.00 0.00 0.00 0.50 -1.93 0.00 0.00 177.63 176.20 3k1f s ARG 92 N 4.02 3.02 0.16 5.56 3.52 -1.26 -5.06 118.95 128.91 3k1f s ARG 92 Ca 0.38 -0.66 -0.15 0.00 -0.13 0.00 0.00 55.73 55.17 3k1f s ARG 92 Cb 0.10 -2.79 0.06 0.00 -1.56 0.00 0.00 34.95 30.76 3k1f s ARG 92 CO 0.01 0.56 1.78 1.57 -0.81 0.00 0.00 175.30 178.41 3k1f h LYS 93 N 3.09 0.41 0.01 5.12 -0.00 -2.03 -3.35 116.57 119.83 3k1f h LYS 93 Ca -0.47 -0.02 -0.09 0.00 -0.00 0.00 0.00 60.65 60.07 3k1f h LYS 93 Cb 1.17 -0.09 0.01 0.00 -0.00 0.00 0.00 32.23 33.31 3k1f h LYS 93 CO 0.68 0.27 -0.36 0.38 -0.00 0.00 0.00 179.45 180.42 3k1f h ASP 94 N 0.42 0.29 -0.58 7.07 2.03 -1.97 -3.48 116.42 120.20 3k1f h ASP 94 Ca 0.17 -0.81 -0.48 0.00 -0.73 0.00 0.00 57.03 55.18 3k1f h ASP 94 Cb 0.07 -0.09 0.02 0.00 -0.83 0.00 0.00 39.33 38.50 3k1f h ASP 94 CO -0.11 1.07 0.19 0.35 -1.03 0.00 0.00 179.24 179.71 3k1f n THR 95 N -4.42 0.00 -2.41 1.15 -2.24 -1.26 -4.91 114.28 100.19 3k1f n THR 95 Ca -0.10 0.00 -0.40 0.00 -2.27 0.00 0.00 64.05 61.27 3k1f n THR 95 Cb 0.57 -0.13 -0.04 0.00 -2.10 0.00 0.00 70.33 68.63 3k1f n THR 95 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 3k1f s SER 96 N 0.76 7.17 -0.50 3.42 1.04 -1.26 -4.89 113.70 119.43 3k1f s SER 96 Ca 0.56 2.34 -0.26 0.00 0.48 0.00 0.00 55.95 59.07 3k1f s SER 96 Cb -0.80 -2.63 -0.25 0.00 0.10 0.00 0.00 66.02 62.45 3k1f s SER 96 CO 0.39 -0.22 1.80 0.23 0.98 0.00 0.00 173.24 176.43 3k1f n MET 97 N 1.10 0.82 -3.37 4.02 2.81 -1.26 -4.75 117.12 116.49 3k1f n MET 97 Ca -0.01 -1.54 -0.38 0.00 -1.81 0.00 0.00 57.70 53.96 3k1f n MET 97 Cb 0.44 -2.86 -0.06 0.00 -0.71 0.00 0.00 33.22 30.03 3k1f n MET 97 CO 0.00 0.00 0.00 0.08 1.51 0.00 0.00 175.97 177.56 3k1f s VAL 98 N 6.93 4.99 -0.26 2.03 1.01 -1.26 -4.93 120.40 128.90 3k1f s VAL 98 Ca 0.64 1.00 -0.12 0.00 0.00 0.00 0.00 61.98 63.50 3k1f s VAL 98 Cb 0.13 -3.81 -0.05 0.00 0.00 0.00 0.00 36.38 32.65 3k1f s VAL 98 CO 0.22 0.49 0.23 -0.76 0.00 0.00 0.00 175.10 175.27 3k1f s LEU 99 N -0.53 4.06 -0.38 3.92 1.43 -1.26 -2.13 118.68 123.79 3k1f s LEU 99 Ca 0.26 0.10 -0.18 0.00 -1.03 0.00 0.00 54.13 53.29 3k1f s LEU 99 Cb -0.17 -2.19 0.00 0.00 0.03 0.00 0.00 46.19 43.86 3k1f s LEU 99 CO 0.14 -0.04 0.49 -0.36 0.23 0.00 0.00 176.35 176.80 3k1f s PHE 100 N 1.60 3.17 -0.11 0.29 2.99 -0.32 -2.51 117.98 123.10 3k1f s PHE 100 Ca 0.09 -0.02 -0.18 0.00 0.00 0.00 0.00 56.93 56.83 3k1f s PHE 100 Cb -0.15 -2.93 -0.04 0.00 0.00 0.00 0.00 43.02 39.90 3k1f s PHE 100 CO 0.09 -0.60 0.47 -0.06 -0.00 0.00 0.00 175.22 175.12 3k1f s PHE 101 N 2.32 3.53 -0.11 0.36 0.40 -0.49 -1.66 117.98 122.34 3k1f s PHE 101 Ca 0.16 0.90 0.03 0.00 -0.60 0.00 0.00 56.93 57.43 3k1f s PHE 101 Cb -0.16 -2.53 0.00 0.00 0.51 0.00 0.00 43.02 40.85 3k1f s PHE 101 CO 0.14 0.22 -0.23 0.08 0.70 0.00 0.00 175.22 176.13 3k1f s VAL 102 N 0.45 2.11 0.49 -0.44 1.01 -1.26 -0.03 120.40 122.74 3k1f s VAL 102 Ca 0.26 -0.99 -0.22 0.00 0.00 0.00 0.00 61.98 61.03 3k1f s VAL 102 Cb -0.15 -1.82 -0.07 0.00 0.00 0.00 0.00 36.38 34.34 3k1f s VAL 102 CO 0.11 0.55 1.17 0.00 0.00 0.00 0.00 175.10 176.93 3k1f n LEU 104 N -0.78 5.75 0.06 0.00 0.00 -0.22 -3.67 117.00 118.14 3k1f n LEU 104 Ca 0.09 -4.47 0.00 0.00 0.00 0.00 0.00 56.01 51.62 3k1f n LEU 104 Cb 0.49 -0.59 0.00 0.00 0.00 0.00 0.00 43.42 43.32 3k1f n LEU 104 CO 0.46 1.79 0.00 -1.20 0.00 0.00 0.00 177.39 178.44 3k1f n SER 105 N -0.83 0.03 -0.08 1.96 7.64 -1.26 -4.95 113.62 116.13 3k1f n SER 105 Ca 0.49 0.20 -0.07 0.00 1.01 0.00 0.00 58.87 60.50 3k1f n SER 105 Cb 0.88 0.13 -0.14 0.00 -1.01 0.00 0.00 64.21 64.07 3k1f n SER 105 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 3k1f n SER 107 N -2.58 -3.53 -4.01 0.00 7.64 -1.24 -5.04 113.62 104.85 3k1f n SER 107 Ca -0.25 0.63 -0.24 0.00 1.01 0.00 0.00 58.87 60.02 3k1f n SER 107 Cb 1.00 -2.94 -0.17 0.00 -1.01 0.00 0.00 64.21 61.09 3k1f n SER 107 CO 0.00 0.00 0.00 -2.28 -3.01 0.00 0.00 175.04 169.75 3k1f s HIS 108 N -0.59 1.43 -0.48 1.43 5.65 -1.26 -4.85 115.29 116.61 3k1f s HIS 108 Ca -0.04 -0.53 -0.27 0.00 0.25 0.00 0.00 55.06 54.46 3k1f s HIS 108 Cb 0.00 -1.06 0.03 0.00 -1.18 0.00 0.00 32.58 30.37 3k1f s HIS 108 CO 0.35 -0.29 1.06 0.42 -0.65 0.00 0.00 174.74 175.64 3k1f s ILE 109 N 0.73 4.29 -0.25 0.89 1.09 -1.26 -2.99 121.20 123.71 3k1f s ILE 109 Ca -0.13 0.98 0.02 0.00 -1.10 0.00 0.00 60.65 60.42 3k1f s ILE 109 Cb -0.16 -4.55 0.06 0.00 -1.06 0.00 0.00 42.46 36.75 3k1f s ILE 109 CO 0.03 -0.98 -0.09 0.72 -0.10 0.00 0.00 174.94 174.52 3k1f s PHE 110 N 4.22 2.91 0.25 3.97 -0.12 0.96 -4.96 117.98 125.21 3k1f s PHE 110 Ca 0.43 -2.08 -0.30 0.00 -0.05 0.00 0.00 56.93 54.93 3k1f s PHE 110 Cb -0.08 -1.79 -0.10 0.00 -0.63 0.00 0.00 43.02 40.42 3k1f s PHE 110 CO 0.29 -0.84 1.33 0.99 -0.05 0.00 0.00 175.22 176.95 3k1f s THR 111 N 1.22 2.95 -0.89 -4.49 2.01 -1.26 -1.39 115.64 113.79 3k1f s THR 111 Ca -0.08 0.83 0.24 0.00 0.31 0.00 0.00 61.69 63.00 3k1f s THR 111 Cb -0.19 -3.53 0.22 0.00 0.01 0.00 0.00 72.50 69.01 3k1f s THR 111 CO -0.06 0.15 1.77 -1.54 -0.69 0.00 0.00 174.62 174.25 3k1f n SER 112 N 1.99 0.24 -4.64 3.53 3.41 -1.04 -4.93 113.62 112.19 3k1f n SER 112 Ca 0.04 0.53 -0.48 0.00 -0.26 0.00 0.00 58.87 58.71 3k1f n SER 112 Cb 0.42 -0.60 -0.05 0.00 -0.26 0.00 0.00 64.21 63.73 3k1f n SER 112 CO 0.00 0.00 0.00 -0.67 -0.16 0.00 0.00 175.04 174.21 3k1f n ASP 113 N -1.74 2.44 -0.90 4.04 -0.08 -1.26 -4.94 116.55 114.11 3k1f n ASP 113 Ca 0.05 1.11 0.06 0.00 -1.51 0.00 0.00 54.79 54.50 3k1f n ASP 113 Cb 0.31 -1.33 0.24 0.00 2.34 0.00 0.00 41.12 42.67 3k1f n ASP 113 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 3k1f n GLN 114 N 2.81 2.60 0.01 -0.67 6.02 -1.26 -4.69 117.38 122.20 3k1f n GLN 114 Ca 0.17 -2.89 0.00 0.00 -0.01 0.00 0.00 57.00 54.27 3k1f n GLN 114 Cb 0.26 -1.82 0.00 0.00 1.02 0.00 0.00 30.24 29.69 3k1f n GLN 114 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.06 177.68 3k1f n LYS 115 N -0.70 0.00 -2.43 -1.09 5.02 -1.26 -5.12 118.16 112.59 3k1f n LYS 115 Ca 0.24 0.00 -0.38 0.00 -2.02 0.00 0.00 58.31 56.14 3k1f n LYS 115 Cb 0.91 -0.02 -0.03 0.00 -0.02 0.00 0.00 35.03 35.87 3k1f n LYS 115 CO 0.00 0.00 0.00 -0.80 -0.52 0.00 0.00 177.40 176.08 3k1f s ASN 116 N -4.45 6.83 -0.28 4.39 0.01 -1.26 -5.08 114.94 115.10 3k1f s ASN 116 Ca 0.00 2.23 -0.04 0.00 -0.71 0.00 0.00 52.86 54.34 3k1f s ASN 116 Cb 0.00 -2.61 0.10 0.00 0.41 0.00 0.00 41.25 39.15 3k1f s ASN 116 CO 0.00 -0.45 0.13 -0.54 -1.51 0.00 0.00 177.10 174.73 3k1f s LYS 117 N -2.09 0.19 0.24 -0.60 3.01 -1.26 -4.79 119.74 114.44 3k1f s LYS 117 Ca 0.53 -0.50 0.11 0.00 -1.01 0.00 0.00 55.97 55.10 3k1f s LYS 117 Cb -0.28 -1.21 -0.05 0.00 -1.01 0.00 0.00 37.83 35.28 3k1f s LYS 117 CO 0.36 -1.00 -0.16 1.03 0.51 0.00 0.00 175.35 176.10 3k1f s ARG 118 N 2.10 1.82 0.05 1.68 0.52 -1.26 -5.04 118.95 118.81 3k1f s ARG 118 Ca 0.09 -1.58 0.28 0.00 -0.52 0.00 0.00 55.73 54.00 3k1f s ARG 118 Cb -0.16 -1.92 1.13 0.00 0.52 0.00 0.00 34.95 34.53 3k1f s ARG 118 CO -0.35 0.37 1.89 2.41 0.02 0.00 0.00 175.30 179.63 3k1f n THR 119 N -0.38 0.15 0.91 0.02 -1.04 -1.26 -5.04 114.28 107.65 3k1f n THR 119 Ca -0.08 -0.06 0.07 0.00 -2.04 0.00 0.00 64.05 61.95 3k1f n THR 119 Cb 0.58 -0.53 0.43 0.00 -1.82 0.00 0.00 70.33 68.99 3k1f n THR 119 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43