#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1m s GLU 2 N 0.00 2.96 -0.35 0.54 2.02 -1.26 -5.06 118.70 117.56 2k1m s GLU 2 Ca 0.00 -1.05 -0.28 0.00 0.02 0.00 0.00 54.97 53.66 2k1m s GLU 2 Cb 0.00 -2.59 -0.01 0.00 0.10 0.00 0.00 34.13 31.63 2k1m s GLU 2 CO 0.00 0.37 1.70 -1.25 0.02 0.00 0.00 175.26 176.10 2k1m s PRO 3 N -3.88 3.41 -0.09 0.39 0.04 -1.26 -4.90 135.00 128.71 2k1m s PRO 3 Ca 0.34 1.31 -0.25 0.00 0.04 0.00 0.00 61.00 62.44 2k1m s PRO 3 Cb -0.08 -4.15 -0.21 0.00 0.04 0.00 0.00 34.50 30.10 2k1m s PRO 3 CO 0.26 -1.77 0.87 0.78 0.04 0.00 0.00 177.00 177.18 2k1m h GLY 4 N 13.25 -0.04 -4.15 0.56 0.00 -2.09 -3.45 103.07 107.14 2k1m h GLY 4 Ca -0.32 0.02 -0.57 0.00 0.00 0.00 0.00 47.33 46.46 2k1m h GLY 4 CO 1.04 -0.02 -0.19 1.25 0.00 0.00 0.00 176.54 178.63 2k1m s LYS 5 N -2.93 3.79 0.18 4.80 2.20 -1.26 -5.10 119.74 121.43 2k1m s LYS 5 Ca -0.16 0.22 0.02 0.00 -0.36 0.00 0.00 55.97 55.70 2k1m s LYS 5 Cb -0.01 -2.86 -0.04 0.00 -1.51 0.00 0.00 37.83 33.42 2k1m s LYS 5 CO 0.60 0.46 0.33 -1.59 -0.36 0.00 0.00 175.35 174.79 2k1m s LYS 6 N -2.31 3.46 0.47 4.03 0.00 -1.26 -5.09 119.74 119.05 2k1m s LYS 6 Ca 0.39 -0.55 -0.22 0.00 0.00 0.00 0.00 55.97 55.59 2k1m s LYS 6 Cb -0.13 -2.92 -0.07 0.00 0.00 0.00 0.00 37.83 34.71 2k1m s LYS 6 CO 0.20 0.47 1.16 -1.25 0.00 0.00 0.00 175.35 175.93 2k1m s PRO 7 N -3.40 3.70 -0.44 1.78 0.04 -1.26 -4.89 135.00 130.54 2k1m s PRO 7 Ca 0.35 1.75 -0.29 0.00 0.04 0.00 0.00 61.00 62.85 2k1m s PRO 7 Cb -0.11 -2.35 -0.09 0.00 0.04 0.00 0.00 34.50 32.00 2k1m s PRO 7 CO 0.29 -0.59 2.34 0.28 0.04 0.00 0.00 177.00 179.36 2k1m n VAL 8 N -0.60 0.10 -3.11 -0.36 0.31 -1.26 -4.93 118.33 108.47 2k1m n VAL 8 Ca 0.08 -0.50 -0.18 0.00 -0.01 0.00 0.00 64.34 63.73 2k1m n VAL 8 Cb 0.48 -2.24 0.01 0.00 -0.91 0.00 0.00 33.84 31.18 2k1m n VAL 8 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 2k1m s SER 9 N 9.72 5.52 -0.05 4.52 1.04 -1.26 -5.04 113.70 128.15 2k1m s SER 9 Ca 1.05 -0.51 0.09 0.00 0.48 0.00 0.00 55.95 57.07 2k1m s SER 9 Cb -0.49 -0.58 0.22 0.00 0.10 0.00 0.00 66.02 65.27 2k1m s SER 9 CO 0.36 -0.78 1.16 0.00 0.98 0.00 0.00 173.24 174.96 2k1m n ALA 10 N -1.82 2.25 -3.63 5.32 0.00 -1.26 -4.65 120.51 116.71 2k1m n ALA 10 Ca 0.08 -1.58 -0.29 0.00 0.00 0.00 0.00 53.44 51.64 2k1m n ALA 10 Cb 0.60 -0.29 -0.13 0.00 0.00 0.00 0.00 19.45 19.62 2k1m n ALA 10 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 2k1m s PHE 11 N -1.67 1.40 0.16 0.00 0.40 -1.26 -1.36 117.98 115.65 2k1m s PHE 11 Ca 0.19 -1.89 -0.19 0.00 -0.60 0.00 0.00 56.93 54.44 2k1m s PHE 11 Cb 0.14 -1.48 0.07 0.00 0.51 0.00 0.00 43.02 42.26 2k1m s PHE 11 CO 0.06 -0.82 1.66 1.03 0.70 0.00 0.00 175.22 177.84 2k1m h SER 12 N 7.29 -0.48 -3.43 1.36 0.87 -0.62 -3.38 113.55 115.16 2k1m h SER 12 Ca -0.04 0.12 -0.57 0.00 -1.23 0.00 0.00 61.79 60.08 2k1m h SER 12 Cb 0.97 0.28 -0.39 0.00 -0.44 0.00 0.00 62.40 62.81 2k1m h SER 12 CO 0.41 -0.17 -0.77 -0.75 -0.53 0.00 0.00 176.83 175.02 2k1m s LYS 13 N -6.18 1.10 0.22 2.24 2.20 -0.48 -4.96 119.74 113.88 2k1m s LYS 13 Ca -0.14 -0.78 -0.30 0.00 -0.36 0.00 0.00 55.97 54.39 2k1m s LYS 13 Cb 0.14 -2.33 -0.09 0.00 -1.51 0.00 0.00 37.83 34.03 2k1m s LYS 13 CO 0.70 -0.67 1.36 0.21 -0.36 0.00 0.00 175.35 176.59 2k1m s LYS 14 N 1.60 4.34 -1.02 4.03 2.20 -1.26 -0.96 119.74 128.68 2k1m s LYS 14 Ca -0.02 2.16 -0.24 0.00 -0.36 0.00 0.00 55.97 57.51 2k1m s LYS 14 Cb -0.18 -3.16 -0.06 0.00 -1.51 0.00 0.00 37.83 32.92 2k1m s LYS 14 CO -0.09 -0.32 1.94 -1.25 -0.36 0.00 0.00 175.35 175.27 2k1m s PRO 15 N -0.21 2.53 0.99 4.03 0.04 -1.24 -4.90 135.00 136.24 2k1m s PRO 15 Ca 0.58 -0.64 -0.14 0.00 0.04 0.00 0.00 61.00 60.83 2k1m s PRO 15 Cb -0.39 -5.14 0.04 0.00 0.04 0.00 0.00 34.50 29.06 2k1m s PRO 15 CO 0.40 -3.62 0.26 2.89 0.04 0.00 0.00 177.00 176.97 2k1m n ARG 16 N 8.62 -0.58 -2.06 4.56 1.85 -1.26 -4.63 116.66 123.16 2k1m n ARG 16 Ca 0.42 -0.13 -0.32 0.00 -1.00 0.00 0.00 57.85 56.82 2k1m n ARG 16 Cb 0.47 -1.79 -0.00 0.00 -1.05 0.00 0.00 32.46 30.09 2k1m n ARG 16 CO 0.00 0.00 0.00 -1.54 -0.01 0.00 0.00 177.63 176.08 2k1m s SER 17 N -1.94 6.25 0.05 2.89 1.04 -1.26 -4.89 113.70 115.84 2k1m s SER 17 Ca 0.56 1.54 -0.06 0.00 0.48 0.00 0.00 55.95 58.46 2k1m s SER 17 Cb -0.19 -2.49 -0.01 0.00 0.10 0.00 0.00 66.02 63.43 2k1m s SER 17 CO 0.68 -0.85 0.11 0.68 0.98 0.00 0.00 173.24 174.84 2k1m s VAL 18 N -2.88 0.14 -0.14 5.02 -7.23 -1.24 -5.03 120.40 109.03 2k1m s VAL 18 Ca 0.58 -1.16 -0.01 0.00 -1.81 0.00 0.00 61.98 59.57 2k1m s VAL 18 Cb -0.11 -1.04 -0.02 0.00 0.56 0.00 0.00 36.38 35.77 2k1m s VAL 18 CO 0.44 -0.64 -0.10 -1.83 -0.31 0.00 0.00 175.10 172.65 2k1m s GLU 19 N -2.95 3.45 -0.01 4.82 -1.05 -1.26 -2.13 118.70 119.57 2k1m s GLU 19 Ca -0.02 -0.64 0.01 0.00 -0.15 0.00 0.00 54.97 54.17 2k1m s GLU 19 Cb 0.01 -2.73 0.00 0.00 -0.44 0.00 0.00 34.13 30.97 2k1m s GLU 19 CO -0.06 0.18 -0.04 0.14 0.95 0.00 0.00 175.26 176.43 2k1m s VAL 20 N 0.46 0.40 0.76 1.83 -7.23 -0.73 -4.92 120.40 110.97 2k1m s VAL 20 Ca -0.08 -0.16 -0.11 0.00 -1.81 0.00 0.00 61.98 59.82 2k1m s VAL 20 Cb -0.15 -0.37 0.05 0.00 0.56 0.00 0.00 36.38 36.47 2k1m s VAL 20 CO 0.04 0.14 1.10 0.00 -0.31 0.00 0.00 175.10 176.07 2k1m s ALA 21 N 0.21 2.24 -0.31 1.32 0.00 -1.26 -1.35 121.76 122.62 2k1m s ALA 21 Ca -0.02 0.35 -0.38 0.00 0.00 0.00 0.00 51.96 51.91 2k1m s ALA 21 Cb -0.06 -3.30 -0.14 0.00 0.00 0.00 0.00 23.12 19.63 2k1m s ALA 21 CO -0.00 -1.75 1.98 0.00 0.00 0.00 0.00 175.76 175.99 2k1m n ALA 22 N -3.36 0.50 0.00 0.00 0.00 -0.71 -0.09 120.51 116.85 2k1m n ALA 22 Ca 0.10 0.17 0.00 0.00 0.00 0.00 0.00 53.44 53.71 2k1m n ALA 22 Cb 0.53 -2.38 0.00 0.00 0.00 0.00 0.00 19.45 17.59 2k1m n ALA 22 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k1m n GLY 23 N 5.48 2.77 3.59 0.00 0.00 -0.64 -5.00 105.19 111.38 2k1m n GLY 23 Ca 0.35 -0.42 -0.43 0.00 0.00 0.00 0.00 46.02 45.52 2k1m n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2k1m n SER 24 N 0.80 1.11 -4.74 1.61 2.88 0.87 -4.69 113.62 111.46 2k1m n SER 24 Ca 0.00 1.09 -0.41 0.00 -1.33 0.00 0.00 58.87 58.21 2k1m n SER 24 Cb 0.00 -1.31 -0.03 0.00 -0.75 0.00 0.00 64.21 62.12 2k1m n SER 24 CO 0.00 0.00 0.00 -2.16 -1.23 0.00 0.00 175.04 171.65 2k1m s PRO 25 N -1.78 4.39 -0.08 -1.46 0.04 -1.26 -4.63 135.00 130.22 2k1m s PRO 25 Ca 0.61 2.04 0.01 0.00 0.04 0.00 0.00 61.00 63.70 2k1m s PRO 25 Cb -0.62 -3.20 0.02 0.00 0.04 0.00 0.00 34.50 30.74 2k1m s PRO 25 CO 0.58 -0.25 -0.08 0.00 0.04 0.00 0.00 177.00 177.29 2k1m s ALA 26 N 0.13 1.14 0.02 8.56 0.00 -0.61 -4.96 121.76 126.05 2k1m s ALA 26 Ca 0.57 -0.38 0.06 0.00 0.00 0.00 0.00 51.96 52.21 2k1m s ALA 26 Cb -0.36 -0.68 -0.02 0.00 0.00 0.00 0.00 23.12 22.06 2k1m s ALA 26 CO 0.38 -0.14 -0.19 0.54 0.00 0.00 0.00 175.76 176.35 2k1m s VAL 27 N 1.17 1.51 -0.10 0.00 0.11 -1.26 -0.99 120.40 120.84 2k1m s VAL 27 Ca -0.06 -1.01 0.03 0.00 -2.93 0.00 0.00 61.98 58.02 2k1m s VAL 27 Cb -0.14 -1.29 0.00 0.00 -1.53 0.00 0.00 36.38 33.42 2k1m s VAL 27 CO -0.02 0.26 -0.21 -0.36 -3.33 0.00 0.00 175.10 171.44 2k1m s PHE 28 N -0.66 2.36 -0.31 1.54 0.40 -0.58 -4.96 117.98 115.77 2k1m s PHE 28 Ca 0.07 -1.01 -0.11 0.00 -0.60 0.00 0.00 56.93 55.27 2k1m s PHE 28 Cb -0.08 -1.61 -0.02 0.00 0.51 0.00 0.00 43.02 41.82 2k1m s PHE 28 CO 0.01 -0.43 0.19 -2.00 0.70 0.00 0.00 175.22 173.68 2k1m s GLU 29 N 0.52 3.58 -0.15 0.44 -6.30 -1.26 -1.27 118.70 114.26 2k1m s GLU 29 Ca -0.15 -0.57 0.00 0.00 -2.50 0.00 0.00 54.97 51.75 2k1m s GLU 29 Cb -0.17 -3.67 0.03 0.00 0.00 0.00 0.00 34.13 30.32 2k1m s GLU 29 CO 0.06 -0.35 -0.12 0.00 0.02 0.00 0.00 175.26 174.87 2k1m s ALA 30 N 1.70 1.76 -0.14 6.30 0.00 0.66 -3.72 121.76 128.32 2k1m s ALA 30 Ca 0.06 -0.88 -0.05 0.00 0.00 0.00 0.00 51.96 51.08 2k1m s ALA 30 Cb -0.17 -1.07 -0.04 0.00 0.00 0.00 0.00 23.12 21.85 2k1m s ALA 30 CO 0.09 -0.48 0.04 -1.21 0.00 0.00 0.00 175.76 174.19 2k1m s GLU 31 N 1.52 3.56 0.42 0.00 2.02 -0.13 -0.12 118.70 125.98 2k1m s GLU 31 Ca 0.04 -0.36 -0.02 0.00 0.02 0.00 0.00 54.97 54.65 2k1m s GLU 31 Cb -0.13 -3.04 -0.03 0.00 0.10 0.00 0.00 34.13 31.03 2k1m s GLU 31 CO -0.10 0.46 0.67 0.95 0.02 0.00 0.00 175.26 177.26 2k1m s THR 32 N -0.19 4.81 -2.18 3.63 -4.23 -0.06 -0.17 115.64 117.24 2k1m s THR 32 Ca 0.07 -0.21 0.22 0.00 -1.18 0.00 0.00 61.69 60.59 2k1m s THR 32 Cb -0.12 -3.79 0.55 0.00 1.34 0.00 0.00 72.50 70.48 2k1m s THR 32 CO 0.02 -0.63 1.71 1.21 -0.54 0.00 0.00 174.62 176.39 2k1m n GLU 33 N -2.04 1.39 -3.63 3.99 0.00 -0.46 -3.62 120.64 116.27 2k1m n GLU 33 Ca -0.02 -0.58 -0.16 0.00 0.00 0.00 0.00 57.16 56.41 2k1m n GLU 33 Cb 0.56 -1.38 -0.07 0.00 0.00 0.00 0.00 31.44 30.54 2k1m n GLU 33 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.13 177.63 2k1m s ARG 34 N -1.92 0.85 0.26 5.31 3.52 -1.26 -4.93 118.95 120.78 2k1m s ARG 34 Ca 0.33 0.17 0.05 0.00 -0.13 0.00 0.00 55.73 56.15 2k1m s ARG 34 Cb 0.17 0.40 -0.03 0.00 -1.56 0.00 0.00 34.95 33.93 2k1m s ARG 34 CO 0.27 -0.24 0.39 0.00 -0.81 0.00 0.00 175.30 174.91 2k1m s ALA 35 N -1.02 3.93 0.00 6.12 0.00 -1.26 -4.48 121.76 125.04 2k1m s ALA 35 Ca -0.10 -1.21 0.00 0.00 0.00 0.00 0.00 51.96 50.64 2k1m s ALA 35 Cb -0.03 -1.77 0.00 0.00 0.00 0.00 0.00 23.12 21.33 2k1m s ALA 35 CO 0.06 0.20 0.00 0.41 0.00 0.00 0.00 175.76 176.43 2k1m n GLY 36 N -1.46 3.35 3.88 0.00 0.00 -1.26 -5.06 105.19 104.64 2k1m n GLY 36 Ca -0.08 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.62 2k1m n GLY 36 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2k1m s VAL 37 N -2.90 5.06 -0.44 1.61 -7.23 -1.26 -5.06 120.40 110.17 2k1m s VAL 37 Ca 0.00 0.30 -0.15 0.00 -1.81 0.00 0.00 61.98 60.32 2k1m s VAL 37 Cb 0.00 -3.63 0.05 0.00 0.56 0.00 0.00 36.38 33.36 2k1m s VAL 37 CO 0.00 0.06 0.35 -0.54 -0.31 0.00 0.00 175.10 174.66 2k1m s LYS 38 N -2.52 2.97 -0.06 4.82 1.02 -1.26 -4.96 119.74 119.75 2k1m s LYS 38 Ca 0.41 -1.19 -0.30 0.00 0.02 0.00 0.00 55.97 54.92 2k1m s LYS 38 Cb -0.12 -4.05 -0.06 0.00 -0.52 0.00 0.00 37.83 33.08 2k1m s LYS 38 CO 0.22 -0.89 1.75 0.08 -0.92 0.00 0.00 175.35 175.59 2k1m s VAL 39 N 1.66 3.44 -0.01 3.17 1.01 -1.26 -4.70 120.40 123.70 2k1m s VAL 39 Ca 0.04 0.52 -0.19 0.00 0.00 0.00 0.00 61.98 62.36 2k1m s VAL 39 Cb -0.22 -3.36 -0.05 0.00 0.00 0.00 0.00 36.38 32.75 2k1m s VAL 39 CO 0.08 -0.07 0.53 -0.60 0.00 0.00 0.00 175.10 175.04 2k1m s ARG 40 N 4.30 4.22 -0.05 2.72 3.52 0.93 -4.95 118.95 129.63 2k1m s ARG 40 Ca 0.78 0.62 0.06 0.00 -0.13 0.00 0.00 55.73 57.05 2k1m s ARG 40 Cb -0.35 -3.31 -0.02 0.00 -1.56 0.00 0.00 34.95 29.71 2k1m s ARG 40 CO 0.33 0.46 -0.22 -1.58 -0.81 0.00 0.00 175.30 173.47 2k1m s TRP 41 N -0.42 2.49 -0.01 5.12 0.52 -1.26 -0.62 118.94 124.75 2k1m s TRP 41 Ca 0.28 -0.52 -0.05 0.00 0.02 0.00 0.00 56.10 55.84 2k1m s TRP 41 Cb -0.18 -1.59 0.00 0.00 -1.15 0.00 0.00 33.47 30.55 2k1m s TRP 41 CO 0.16 -0.08 0.10 -1.14 0.02 0.00 0.00 176.95 176.00 2k1m s GLN 42 N -0.38 0.30 -0.49 4.98 0.74 0.93 -0.04 119.66 125.70 2k1m s GLN 42 Ca 0.03 -0.19 -0.02 0.00 0.05 0.00 0.00 55.36 55.23 2k1m s GLN 42 Cb -0.12 0.12 0.13 0.00 1.10 0.00 0.00 33.01 34.24 2k1m s GLN 42 CO 0.02 -0.06 0.28 1.03 -0.55 0.00 0.00 175.29 176.01 2k1m s ARG 43 N -0.76 2.17 3.27 1.67 1.81 0.84 -1.02 118.95 126.93 2k1m s ARG 43 Ca -0.08 -2.14 0.00 0.00 -1.72 0.00 0.00 55.73 51.79 2k1m s ARG 43 Cb -0.05 -3.60 0.00 0.00 -0.45 0.00 0.00 34.95 30.85 2k1m s ARG 43 CO 0.00 -1.10 0.00 0.41 -0.68 0.00 0.00 175.30 173.93 2k1m n GLY 44 N 4.07 0.46 1.08 -3.53 0.00 -1.26 -0.10 105.19 105.92 2k1m n GLY 44 Ca 0.02 0.67 0.08 0.00 0.00 0.00 0.00 46.02 46.80 2k1m n GLY 44 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2k1m n GLY 45 N 0.00 3.86 2.70 -0.02 0.00 -1.26 -4.88 105.19 105.59 2k1m n GLY 45 Ca 0.00 -1.03 -0.28 0.00 0.00 0.00 0.00 46.02 44.72 2k1m n GLY 45 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2k1m s SER 46 N -1.73 2.99 0.44 1.61 0.15 0.86 -5.13 113.70 112.90 2k1m s SER 46 Ca 0.45 -0.91 -0.25 0.00 0.70 0.00 0.00 55.95 55.93 2k1m s SER 46 Cb 0.36 -0.55 -0.09 0.00 -1.71 0.00 0.00 66.02 64.03 2k1m s SER 46 CO 0.10 -0.34 1.29 -0.90 1.20 0.00 0.00 173.24 174.59 2k1m n ASP 47 N 5.08 2.59 -4.61 5.45 5.75 -1.26 -0.11 116.55 129.44 2k1m n ASP 47 Ca -0.08 1.09 -0.34 0.00 -0.01 0.00 0.00 54.79 55.45 2k1m n ASP 47 Cb 0.46 -1.51 -0.11 0.00 -1.03 0.00 0.00 41.12 38.93 2k1m n ASP 47 CO 0.00 0.00 0.00 -0.63 -0.11 0.00 0.00 177.20 176.46 2k1m s ILE 48 N -1.21 3.88 0.02 2.12 1.01 0.94 -4.74 121.20 123.22 2k1m s ILE 48 Ca 0.62 -0.41 -0.28 0.00 0.00 0.00 0.00 60.65 60.58 2k1m s ILE 48 Cb -0.49 -2.60 0.08 0.00 0.01 0.00 0.00 42.46 39.45 2k1m s ILE 48 CO 0.57 0.60 0.69 -0.55 0.00 0.00 0.00 174.94 176.25 2k1m s SER 49 N -0.82 -0.58 -0.61 3.58 0.15 -1.26 -4.13 113.70 110.02 2k1m s SER 49 Ca 0.12 0.38 -0.29 0.00 0.70 0.00 0.00 55.95 56.86 2k1m s SER 49 Cb -0.11 0.53 -0.12 0.00 -1.71 0.00 0.00 66.02 64.61 2k1m s SER 49 CO 0.02 -0.72 2.46 0.00 1.20 0.00 0.00 173.24 176.19 2k1m n ALA 50 N 0.33 0.72 -3.85 5.45 0.00 -1.26 -4.62 120.51 117.27 2k1m n ALA 50 Ca -0.17 -0.54 -0.02 0.00 0.00 0.00 0.00 53.44 52.71 2k1m n ALA 50 Cb 0.60 -2.78 0.01 0.00 0.00 0.00 0.00 19.45 17.28 2k1m n ALA 50 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2k1m s SER 51 N 10.16 -0.03 0.43 0.00 1.04 -1.26 -4.95 113.70 119.10 2k1m s SER 51 Ca 1.12 -0.52 -0.23 0.00 0.48 0.00 0.00 55.95 56.80 2k1m s SER 51 Cb -0.65 0.42 -0.11 0.00 0.10 0.00 0.00 66.02 65.78 2k1m s SER 51 CO 0.38 -0.83 0.82 -3.20 0.98 0.00 0.00 173.24 171.39 2k1m n ASN 52 N -1.02 0.35 0.00 7.02 2.85 -1.26 -0.72 115.26 122.47 2k1m n ASN 52 Ca -0.03 0.96 0.00 0.00 -0.11 0.00 0.00 54.58 55.40 2k1m n ASN 52 Cb 0.60 -1.26 0.00 0.00 1.24 0.00 0.00 39.78 40.36 2k1m n ASN 52 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 2k1m n LYS 53 N 0.22 -0.21 -4.00 1.20 4.81 -1.26 -4.93 118.16 114.00 2k1m n LYS 53 Ca 0.11 0.05 -0.12 0.00 -0.87 0.00 0.00 58.31 57.48 2k1m n LYS 53 Cb 0.40 -3.38 -0.03 0.00 0.02 0.00 0.00 35.03 32.04 2k1m n LYS 53 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 2k1m s TYR 54 N -2.53 0.64 -0.28 5.64 2.02 0.10 -4.37 117.35 118.57 2k1m s TYR 54 Ca 0.00 -1.02 -0.18 0.00 -0.37 0.00 0.00 57.07 55.50 2k1m s TYR 54 Cb 0.00 0.22 0.09 0.00 -0.40 0.00 0.00 41.96 41.86 2k1m s TYR 54 CO 0.00 -1.21 0.74 0.20 -1.57 0.00 0.00 175.55 173.71 2k1m s GLY 55 N -3.14 -0.53 -0.19 0.71 0.00 0.46 -4.10 107.32 100.53 2k1m s GLY 55 Ca 0.25 2.42 0.01 0.00 0.00 0.00 0.00 44.72 47.39 2k1m s GLY 55 CO 0.15 2.25 -0.10 1.08 0.00 0.00 0.00 173.10 176.48 2k1m s LEU 56 N 1.26 2.16 -0.34 0.66 2.01 -1.26 -0.64 118.68 122.52 2k1m s LEU 56 Ca -0.07 -0.82 -0.00 0.00 0.01 0.00 0.00 54.13 53.25 2k1m s LEU 56 Cb -0.05 -1.20 0.09 0.00 0.01 0.00 0.00 46.19 45.03 2k1m s LEU 56 CO -0.14 -0.14 0.07 0.00 1.01 0.00 0.00 176.35 177.16 2k1m s ALA 57 N 1.42 2.93 -0.06 4.21 0.00 -0.21 -4.90 121.76 125.15 2k1m s ALA 57 Ca -0.00 -2.25 -0.01 0.00 0.00 0.00 0.00 51.96 49.70 2k1m s ALA 57 Cb -0.16 -2.08 -0.04 0.00 0.00 0.00 0.00 23.12 20.85 2k1m s ALA 57 CO -0.08 -1.56 0.03 -0.08 0.00 0.00 0.00 175.76 174.07 2k1m s THR 58 N 1.10 4.51 -0.43 0.00 -1.32 -1.26 -0.18 115.64 118.06 2k1m s THR 58 Ca 0.04 -0.29 0.05 0.00 -1.21 0.00 0.00 61.69 60.27 2k1m s THR 58 Cb -0.21 -2.96 0.17 0.00 -1.51 0.00 0.00 72.50 67.99 2k1m s THR 58 CO -0.04 0.51 0.50 -0.70 -2.21 0.00 0.00 174.62 172.68 2k1m s GLU 59 N -1.21 0.86 4.57 7.08 2.12 -0.09 -5.02 118.70 127.01 2k1m s GLU 59 Ca 0.17 -1.17 0.00 0.00 0.36 0.00 0.00 54.97 54.33 2k1m s GLU 59 Cb -0.12 -0.60 0.00 0.00 0.26 0.00 0.00 34.13 33.68 2k1m s GLU 59 CO 0.06 -1.28 0.00 0.41 -0.54 0.00 0.00 175.26 173.91 2k1m n GLY 60 N 3.53 1.78 0.71 -1.50 0.00 -1.26 -2.86 105.19 105.59 2k1m n GLY 60 Ca 0.18 -0.05 0.07 0.00 0.00 0.00 0.00 46.02 46.22 2k1m n GLY 60 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2k1m n THR 61 N 0.00 2.23 -4.01 2.61 -1.04 -1.26 -4.41 114.28 108.39 2k1m n THR 61 Ca 0.00 -2.19 -0.26 0.00 -2.04 0.00 0.00 64.05 59.56 2k1m n THR 61 Cb 0.00 -0.26 -0.17 0.00 -1.82 0.00 0.00 70.33 68.08 2k1m n THR 61 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 2k1m s ARG 62 N -2.93 1.50 -0.16 -2.82 0.52 -1.14 -0.89 118.95 113.03 2k1m s ARG 62 Ca 0.40 -0.26 0.00 0.00 -0.52 0.00 0.00 55.73 55.35 2k1m s ARG 62 Cb 0.34 -1.51 -0.00 0.00 0.52 0.00 0.00 34.95 34.29 2k1m s ARG 62 CO 0.05 -0.22 -0.15 -1.01 0.02 0.00 0.00 175.30 173.99 2k1m s HIS 63 N 1.53 2.79 -0.28 -0.53 3.76 0.84 -0.91 115.29 122.48 2k1m s HIS 63 Ca 0.01 -1.08 0.00 0.00 -0.15 0.00 0.00 55.06 53.84 2k1m s HIS 63 Cb -0.13 -1.90 0.05 0.00 1.11 0.00 0.00 32.58 31.71 2k1m s HIS 63 CO -0.06 -0.51 -0.05 0.99 -0.85 0.00 0.00 174.74 174.26 2k1m s THR 64 N 0.89 2.62 -0.44 1.30 2.01 0.75 -0.24 115.64 122.53 2k1m s THR 64 Ca -0.04 -1.46 -0.20 0.00 0.31 0.00 0.00 61.69 60.30 2k1m s THR 64 Cb -0.15 -2.50 0.02 0.00 0.01 0.00 0.00 72.50 69.88 2k1m s THR 64 CO -0.01 -0.04 0.61 -0.22 -0.69 0.00 0.00 174.62 174.27 2k1m s LEU 65 N 1.19 4.57 -0.23 4.42 2.96 -0.40 -1.05 118.68 130.15 2k1m s LEU 65 Ca -0.06 -0.40 -0.10 0.00 -0.22 0.00 0.00 54.13 53.34 2k1m s LEU 65 Cb -0.20 -2.67 -0.05 0.00 0.50 0.00 0.00 46.19 43.77 2k1m s LEU 65 CO -0.03 -0.75 0.15 -0.89 -1.32 0.00 0.00 176.35 173.51 2k1m s THR 66 N 2.71 5.36 -0.12 3.68 2.01 0.18 -1.53 115.64 127.92 2k1m s THR 66 Ca 0.21 0.18 -0.04 0.00 0.31 0.00 0.00 61.69 62.35 2k1m s THR 66 Cb -0.15 -3.48 0.05 0.00 0.01 0.00 0.00 72.50 68.94 2k1m s THR 66 CO 0.18 0.38 0.11 0.54 -0.69 0.00 0.00 174.62 175.14 2k1m s VAL 67 N 0.81 -0.16 -0.14 3.82 0.11 -0.16 -0.41 120.40 124.28 2k1m s VAL 67 Ca 0.08 0.10 0.22 0.00 -2.93 0.00 0.00 61.98 59.45 2k1m s VAL 67 Cb -0.13 -0.42 -0.16 0.00 -1.53 0.00 0.00 36.38 34.14 2k1m s VAL 67 CO 0.02 -0.06 0.75 0.54 -3.33 0.00 0.00 175.10 173.02 2k1m n ARG 68 N 5.30 0.63 0.06 1.54 3.00 -1.26 -1.57 116.66 124.36 2k1m n ARG 68 Ca -0.05 -0.01 0.07 0.00 -0.01 0.00 0.00 57.85 57.86 2k1m n ARG 68 Cb 0.50 -1.69 0.33 0.00 0.00 0.00 0.00 32.46 31.60 2k1m n ARG 68 CO 0.00 0.00 0.00 -1.91 0.00 0.00 0.00 177.63 175.72 2k1m n GLU 69 N -2.53 0.08 -1.56 5.56 2.13 -1.26 -4.51 120.64 118.55 2k1m n GLU 69 Ca -0.04 0.42 -0.48 0.00 0.66 0.00 0.00 57.16 57.73 2k1m n GLU 69 Cb 0.61 -1.68 -0.03 0.00 0.27 0.00 0.00 31.44 30.61 2k1m n GLU 69 CO 0.00 0.00 0.00 1.55 -0.41 0.00 0.00 177.13 178.27 2k1m n VAL 70 N -1.83 1.29 -2.48 6.31 3.14 -1.26 -4.78 118.33 118.73 2k1m n VAL 70 Ca 0.01 -0.32 0.00 0.00 -2.96 0.00 0.00 64.34 61.07 2k1m n VAL 70 Cb 0.12 -0.79 0.00 0.00 -1.06 0.00 0.00 33.84 32.11 2k1m n VAL 70 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2k1m n GLY 71 N 1.77 2.41 0.16 7.55 0.00 -1.26 -1.62 105.19 114.20 2k1m n GLY 71 Ca 0.14 -0.83 0.13 0.00 0.00 0.00 0.00 46.02 45.46 2k1m n GLY 71 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2k1m h PRO 72 N 0.00 0.00 0.00 1.61 0.13 -1.92 -2.32 132.00 129.51 2k1m h PRO 72 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.13 2k1m h PRO 72 Cb 0.00 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.13 2k1m h PRO 72 CO 0.00 0.00 -0.60 0.00 -0.23 0.00 0.00 178.00 177.17 2k1m n ALA 73 N -1.83 3.40 0.47 -0.56 0.00 -1.26 -3.73 120.51 116.99 2k1m n ALA 73 Ca 0.02 -0.34 0.08 0.00 0.00 0.00 0.00 53.44 53.21 2k1m n ALA 73 Cb 0.24 -1.11 0.11 0.00 0.00 0.00 0.00 19.45 18.69 2k1m n ALA 73 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2k1m n ASP 74 N -1.70 2.66 -4.56 0.00 9.92 -0.88 -4.91 116.55 117.08 2k1m n ASP 74 Ca 0.05 -1.78 -0.20 0.00 -0.53 0.00 0.00 54.79 52.33 2k1m n ASP 74 Cb 0.37 -0.09 -0.06 0.00 -0.64 0.00 0.00 41.12 40.71 2k1m n ASP 74 CO 0.00 0.00 0.00 -1.58 0.13 0.00 0.00 177.20 175.75 2k1m s GLN 75 N -1.31 1.97 0.00 -1.24 0.74 -1.15 -4.58 119.66 114.08 2k1m s GLN 75 Ca 0.24 0.31 0.00 0.00 0.05 0.00 0.00 55.36 55.96 2k1m s GLN 75 Cb 0.15 -4.84 0.00 0.00 1.10 0.00 0.00 33.01 29.42 2k1m s GLN 75 CO 0.22 -3.97 0.00 0.41 -0.55 0.00 0.00 175.29 171.40 2k1m n GLY 76 N 6.73 2.47 3.36 2.59 0.00 -1.25 -5.06 105.19 114.04 2k1m n GLY 76 Ca 0.43 0.06 -0.18 0.00 0.00 0.00 0.00 46.02 46.32 2k1m n GLY 76 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2k1m s SER 77 N 1.72 1.96 -0.04 1.61 1.04 -1.26 -3.27 113.70 115.46 2k1m s SER 77 Ca 0.00 -1.27 0.02 0.00 0.48 0.00 0.00 55.95 55.17 2k1m s SER 77 Cb 0.00 -0.01 0.01 0.00 0.10 0.00 0.00 66.02 66.13 2k1m s SER 77 CO 0.00 -0.55 -0.07 -0.31 0.98 0.00 0.00 173.24 173.29 2k1m s TYR 78 N -3.40 0.90 -0.07 5.02 1.51 0.11 -4.03 117.35 117.39 2k1m s TYR 78 Ca 0.32 -0.26 0.04 0.00 -1.01 0.00 0.00 57.07 56.16 2k1m s TYR 78 Cb 0.06 -0.71 -0.01 0.00 -0.11 0.00 0.00 41.96 41.19 2k1m s TYR 78 CO 0.11 -0.17 -0.20 0.00 -1.11 0.00 0.00 175.55 174.18 2k1m s ALA 79 N 0.61 2.37 -0.12 3.71 0.00 -0.19 -0.52 121.76 127.62 2k1m s ALA 79 Ca -0.09 -1.00 -0.04 0.00 0.00 0.00 0.00 51.96 50.83 2k1m s ALA 79 Cb -0.12 -0.86 0.06 0.00 0.00 0.00 0.00 23.12 22.20 2k1m s ALA 79 CO 0.01 0.41 0.22 0.54 0.00 0.00 0.00 175.76 176.94 2k1m s VAL 80 N -0.17 -0.35 0.12 0.00 0.11 0.90 -0.05 120.40 120.97 2k1m s VAL 80 Ca -0.02 0.25 0.04 0.00 -2.93 0.00 0.00 61.98 59.32 2k1m s VAL 80 Cb -0.14 -0.42 -0.04 0.00 -1.53 0.00 0.00 36.38 34.25 2k1m s VAL 80 CO 0.04 0.08 0.07 -0.63 -3.33 0.00 0.00 175.10 171.33 2k1m s ILE 81 N 2.36 4.33 -0.19 7.04 1.01 0.21 -1.11 121.20 134.84 2k1m s ILE 81 Ca 0.03 -0.98 -0.11 0.00 0.00 0.00 0.00 60.65 59.59 2k1m s ILE 81 Cb -0.13 -3.13 0.06 0.00 0.01 0.00 0.00 42.46 39.28 2k1m s ILE 81 CO -0.08 0.03 0.47 0.00 0.00 0.00 0.00 174.94 175.35 2k1m s ALA 82 N -1.52 -1.22 0.00 9.38 0.00 0.10 -0.05 121.76 128.45 2k1m s ALA 82 Ca 0.29 1.72 0.00 0.00 0.00 0.00 0.00 51.96 53.96 2k1m s ALA 82 Cb -0.11 -1.04 0.00 0.00 0.00 0.00 0.00 23.12 21.97 2k1m s ALA 82 CO 0.21 -0.30 0.00 0.41 0.00 0.00 0.00 175.76 176.09 2k1m n GLY 83 N 4.29 1.10 0.41 0.00 0.00 -1.26 -0.12 105.19 109.61 2k1m n GLY 83 Ca -0.22 0.58 0.07 0.00 0.00 0.00 0.00 46.02 46.45 2k1m n GLY 83 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2k1m n SER 84 N 7.85 1.88 -4.13 1.61 7.64 -1.26 -5.02 113.62 122.19 2k1m n SER 84 Ca 0.00 -3.37 -0.21 0.00 1.01 0.00 0.00 58.87 56.30 2k1m n SER 84 Cb 0.00 -0.46 -0.14 0.00 -1.01 0.00 0.00 64.21 62.60 2k1m n SER 84 CO 0.00 0.00 0.00 -0.55 -3.01 0.00 0.00 175.04 171.48 2k1m s SER 85 N -2.92 1.62 -0.18 6.43 0.15 0.83 -4.96 113.70 114.67 2k1m s SER 85 Ca 0.33 -0.38 0.01 0.00 0.70 0.00 0.00 55.95 56.61 2k1m s SER 85 Cb 0.31 -0.13 0.03 0.00 -1.71 0.00 0.00 66.02 64.52 2k1m s SER 85 CO -0.03 0.08 -0.16 -0.54 1.20 0.00 0.00 173.24 173.79 2k1m s LYS 86 N -0.86 2.61 0.04 5.44 1.02 -1.26 -0.72 119.74 126.00 2k1m s LYS 86 Ca 0.03 -0.79 0.07 0.00 0.02 0.00 0.00 55.97 55.30 2k1m s LYS 86 Cb -0.07 -2.44 -0.02 0.00 -0.52 0.00 0.00 37.83 34.78 2k1m s LYS 86 CO 0.01 -0.27 -0.20 0.08 -0.92 0.00 0.00 175.35 174.04 2k1m s VAL 87 N 1.35 1.61 -0.00 3.17 1.01 -0.27 -5.01 120.40 122.26 2k1m s VAL 87 Ca 0.03 -1.14 0.00 0.00 0.00 0.00 0.00 61.98 60.88 2k1m s VAL 87 Cb -0.14 -1.40 0.00 0.00 0.00 0.00 0.00 36.38 34.85 2k1m s VAL 87 CO -0.11 0.22 -0.01 -1.59 0.00 0.00 0.00 175.10 173.62 2k1m s LYS 88 N -1.08 0.07 0.35 2.72 -2.85 -1.26 -0.07 119.74 117.62 2k1m s LYS 88 Ca 0.07 -0.01 0.06 0.00 -1.00 0.00 0.00 55.97 55.09 2k1m s LYS 88 Cb -0.09 -0.10 -0.07 0.00 -2.06 0.00 0.00 37.83 35.52 2k1m s LYS 88 CO 0.01 -0.00 -0.00 -0.59 0.10 0.00 0.00 175.35 174.87 2k1m s PHE 89 N 0.11 2.24 0.14 1.78 -0.71 0.32 -4.96 117.98 116.89 2k1m s PHE 89 Ca -0.01 -0.74 -0.02 0.00 -1.04 0.00 0.00 56.93 55.12 2k1m s PHE 89 Cb -0.02 -1.46 -0.05 0.00 -1.21 0.00 0.00 43.02 40.29 2k1m s PHE 89 CO -0.00 0.30 0.33 -0.51 -1.34 0.00 0.00 175.22 174.00 2k1m s ASP 90 N -3.58 6.41 -0.31 1.98 1.01 -1.26 0.09 116.67 121.02 2k1m s ASP 90 Ca 0.34 0.42 0.03 0.00 0.71 0.00 0.00 52.55 54.05 2k1m s ASP 90 Cb 0.08 -2.02 0.09 0.00 1.01 0.00 0.00 42.92 42.07 2k1m s ASP 90 CO 0.16 0.05 0.00 -0.22 0.21 0.00 0.00 175.17 175.37 2k1m s LEU 91 N -2.88 4.01 0.21 1.23 2.96 -1.20 -3.72 118.68 119.29 2k1m s LEU 91 Ca 0.38 -1.82 -0.18 0.00 -0.22 0.00 0.00 54.13 52.29 2k1m s LEU 91 Cb -0.12 -1.50 -0.08 0.00 0.50 0.00 0.00 46.19 44.99 2k1m s LEU 91 CO 0.27 -0.32 0.69 -0.54 -1.32 0.00 0.00 176.35 175.14 2k1m s LYS 92 N 1.06 4.19 -0.03 1.98 1.02 -0.90 -3.76 119.74 123.29 2k1m s LYS 92 Ca 0.04 0.79 0.06 0.00 0.02 0.00 0.00 55.97 56.88 2k1m s LYS 92 Cb -0.19 -2.86 -0.01 0.00 -0.52 0.00 0.00 37.83 34.24 2k1m s LYS 92 CO -0.08 0.40 -0.22 0.08 -0.92 0.00 0.00 175.35 174.60 2k1m s VAL 93 N -1.54 1.77 0.05 3.17 1.01 -1.26 -1.78 120.40 121.83 2k1m s VAL 93 Ca 0.43 -0.94 0.01 0.00 0.00 0.00 0.00 61.98 61.48 2k1m s VAL 93 Cb -0.16 -1.49 -0.04 0.00 0.00 0.00 0.00 36.38 34.69 2k1m s VAL 93 CO 0.20 0.50 0.11 -0.63 0.00 0.00 0.00 175.10 175.28 2k1m s ILE 94 N -0.34 4.78 -1.30 2.22 1.01 -0.45 -4.88 121.20 122.24 2k1m s ILE 94 Ca 0.04 -0.59 0.10 0.00 0.00 0.00 0.00 60.65 60.20 2k1m s ILE 94 Cb -0.10 -3.28 0.08 0.00 0.01 0.00 0.00 42.46 39.17 2k1m s ILE 94 CO 0.01 0.19 0.83 1.21 0.00 0.00 0.00 174.94 177.17