#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 2.67 1.02 0.54 2.02 -1.26 -5.13 118.70 118.57 2k1m s GLU 2 Ca 0.00 -1.22 -0.13 0.00 0.02 0.00 0.00 54.97 53.65 2k1m s GLU 2 Cb 0.00 -2.40 0.20 0.00 0.10 0.00 0.00 34.13 32.03 2k1m s GLU 2 CO 0.00 0.36 1.09 -1.25 0.02 0.00 0.00 175.26 175.48 2k1m s PRO 3 N -3.80 0.28 0.07 0.39 0.04 -1.26 -4.99 135.00 125.74 2k1m s PRO 3 Ca 0.33 0.47 -0.07 0.00 0.04 0.00 0.00 61.00 61.77 2k1m s PRO 3 Cb -0.07 -1.72 -0.28 0.00 0.04 0.00 0.00 34.50 32.47 2k1m s PRO 3 CO 0.23 -2.82 1.13 0.78 0.04 0.00 0.00 177.00 176.36 2k1m h GLY 4 N -1.96 0.42 -4.36 0.56 0.00 -2.10 -3.45 103.07 92.18 2k1m h GLY 4 Ca -0.55 -1.01 -0.53 0.00 0.00 0.00 0.00 47.33 45.24 2k1m h GLY 4 CO 0.58 0.89 0.76 0.54 0.00 0.00 0.00 176.54 179.30 2k1m s LYS 5 N -2.74 4.29 0.35 4.80 1.02 -1.26 -5.01 119.74 121.19 2k1m s LYS 5 Ca -0.06 2.23 -0.10 0.00 0.02 0.00 0.00 55.97 58.07 2k1m s LYS 5 Cb 0.07 -3.16 -0.06 0.00 -0.52 0.00 0.00 37.83 34.16 2k1m s LYS 5 CO 0.90 -0.43 0.70 -1.59 -0.92 0.00 0.00 175.35 174.00 2k1m s LYS 6 N 0.22 3.77 0.22 1.68 -2.85 -1.26 -5.04 119.74 116.48 2k1m s LYS 6 Ca 0.62 0.37 -0.30 0.00 -1.00 0.00 0.00 55.97 55.66 2k1m s LYS 6 Cb -0.40 -2.48 -0.09 0.00 -2.06 0.00 0.00 37.83 32.80 2k1m s LYS 6 CO 0.38 0.07 1.28 -1.25 0.10 0.00 0.00 175.35 175.94 2k1m s PRO 7 N -3.59 4.41 -0.52 1.78 0.04 -1.26 -4.89 135.00 130.97 2k1m s PRO 7 Ca 0.49 2.05 -0.31 0.00 0.04 0.00 0.00 61.00 63.27 2k1m s PRO 7 Cb -0.10 -3.18 -0.12 0.00 0.04 0.00 0.00 34.50 31.14 2k1m s PRO 7 CO 0.29 -0.20 2.37 0.28 0.04 0.00 0.00 177.00 179.78 2k1m n VAL 8 N 2.24 0.07 -4.54 -0.36 0.31 -1.26 -4.91 118.33 109.88 2k1m n VAL 8 Ca 0.05 -0.38 -0.25 0.00 -0.01 0.00 0.00 64.34 63.75 2k1m n VAL 8 Cb 0.43 -1.79 -0.11 0.00 -0.91 0.00 0.00 33.84 31.46 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 9.19 3.49 -0.21 4.52 1.04 -1.26 -5.05 113.70 125.42 2k1m s SER 9 Ca 1.11 -1.26 0.15 0.00 0.48 0.00 0.00 55.95 56.43 2k1m s SER 9 Cb -0.72 -0.31 0.52 0.00 0.10 0.00 0.00 66.02 65.61 2k1m s SER 9 CO 0.42 -0.33 1.43 0.00 0.98 0.00 0.00 173.24 175.74 2k1m n ALA 10 N -0.80 3.36 -3.66 5.32 0.00 -1.26 -4.70 120.51 118.77 2k1m n ALA 10 Ca -0.05 -2.55 -0.29 0.00 0.00 0.00 0.00 53.44 50.54 2k1m n ALA 10 Cb 0.65 -0.72 -0.15 0.00 0.00 0.00 0.00 19.45 19.23 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 -2.95 1.25 0.30 0.00 0.40 -1.26 -1.27 117.98 114.44 2k1m s PHE 11 Ca 0.43 -1.51 -0.01 0.00 -0.60 0.00 0.00 56.93 55.24 2k1m s PHE 11 Cb 0.36 -1.43 0.45 0.00 0.51 0.00 0.00 43.02 42.91 2k1m s PHE 11 CO 0.06 -0.86 1.88 1.03 0.70 0.00 0.00 175.22 178.04 2k1m h SER 12 N 8.04 0.79 -3.14 1.36 0.87 -0.92 -3.40 113.55 117.15 2k1m h SER 12 Ca -0.14 -0.10 -0.50 0.00 -1.23 0.00 0.00 61.79 59.83 2k1m h SER 12 Cb 1.01 -0.20 -0.40 0.00 -0.44 0.00 0.00 62.40 62.36 2k1m h SER 12 CO 0.45 0.70 -0.76 -0.75 -0.53 0.00 0.00 176.83 175.95 2k1m s LYS 13 N -5.41 0.37 0.21 2.24 2.47 -0.53 -4.96 119.74 114.13 2k1m s LYS 13 Ca -0.10 -0.32 -0.30 0.00 -1.56 0.00 0.00 55.97 53.70 2k1m s LYS 13 Cb 0.16 -1.92 -0.08 0.00 -1.46 0.00 0.00 37.83 34.53 2k1m s LYS 13 CO 0.79 -0.70 1.16 0.21 0.16 0.00 0.00 175.35 176.98 2k1m s LYS 14 N 1.98 4.54 -1.04 4.03 2.20 -1.26 -0.57 119.74 129.63 2k1m s LYS 14 Ca 0.01 1.84 -0.24 0.00 -0.36 0.00 0.00 55.97 57.23 2k1m s LYS 14 Cb -0.17 -3.23 -0.07 0.00 -1.51 0.00 0.00 37.83 32.86 2k1m s LYS 14 CO -0.11 -0.00 1.94 -1.25 -0.36 0.00 0.00 175.35 175.57 2k1m s PRO 15 N -0.56 2.53 0.55 4.03 0.04 -1.26 -4.91 135.00 135.42 2k1m s PRO 15 Ca 0.50 -0.71 -0.19 0.00 0.04 0.00 0.00 61.00 60.64 2k1m s PRO 15 Cb -0.32 -5.15 -0.08 0.00 0.04 0.00 0.00 34.50 28.99 2k1m s PRO 15 CO 0.38 -3.66 0.78 2.89 0.04 0.00 0.00 177.00 177.42 2k1m n ARG 16 N 8.59 0.80 -0.74 4.56 1.85 -1.26 -4.67 116.66 125.79 2k1m n ARG 16 Ca 0.42 0.31 -0.31 0.00 -1.00 0.00 0.00 57.85 57.27 2k1m n ARG 16 Cb 0.47 -1.93 0.16 0.00 -1.05 0.00 0.00 32.46 30.11 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 -1.12 3.02 0.31 2.89 1.04 -1.26 -4.94 113.70 113.64 2k1m s SER 17 Ca 0.70 2.15 0.05 0.00 0.48 0.00 0.00 55.95 59.33 2k1m s SER 17 Cb -0.46 -2.56 -0.03 0.00 0.10 0.00 0.00 66.02 63.07 2k1m s SER 17 CO 0.52 -3.04 0.27 0.68 0.98 0.00 0.00 173.24 172.66 2k1m s VAL 18 N -2.67 0.00 -0.02 5.02 -7.23 -1.24 -5.04 120.40 109.22 2k1m s VAL 18 Ca 0.66 -1.96 0.00 0.00 -1.81 0.00 0.00 61.98 58.88 2k1m s VAL 18 Cb -0.22 -2.51 0.02 0.00 0.56 0.00 0.00 36.38 34.23 2k1m s VAL 18 CO 0.58 0.00 0.00 -1.83 -0.31 0.00 0.00 175.10 173.54 2k1m s GLU 19 N -3.54 0.17 -0.10 4.82 -1.05 -1.26 -2.03 118.70 115.72 2k1m s GLU 19 Ca 0.39 0.07 -0.13 0.00 -0.15 0.00 0.00 54.97 55.16 2k1m s GLU 19 Cb 0.03 -0.33 0.03 0.00 -0.44 0.00 0.00 34.13 33.41 2k1m s GLU 19 CO 0.24 -0.10 0.33 0.14 0.95 0.00 0.00 175.26 176.82 2k1m s VAL 20 N 0.76 0.01 0.63 1.83 -7.23 -1.00 -4.94 120.40 110.46 2k1m s VAL 20 Ca -0.07 -0.12 -0.13 0.00 -1.81 0.00 0.00 61.98 59.84 2k1m s VAL 20 Cb -0.10 -0.51 -0.02 0.00 0.56 0.00 0.00 36.38 36.30 2k1m s VAL 20 CO -0.02 -0.07 1.05 0.00 -0.31 0.00 0.00 175.10 175.75 2k1m s ALA 21 N -0.21 2.79 -0.31 1.32 0.00 -1.26 -1.31 121.76 122.78 2k1m s ALA 21 Ca -0.03 0.18 -0.37 0.00 0.00 0.00 0.00 51.96 51.74 2k1m s ALA 21 Cb -0.03 -3.18 -0.13 0.00 0.00 0.00 0.00 23.12 19.78 2k1m s ALA 21 CO 0.01 -0.91 2.01 0.00 0.00 0.00 0.00 175.76 176.87 2k1m n ALA 22 N -2.54 0.58 0.00 0.00 0.00 -1.17 -0.20 120.51 117.18 2k1m n ALA 22 Ca 0.08 0.14 0.00 0.00 0.00 0.00 0.00 53.44 53.66 2k1m n ALA 22 Cb 0.53 -2.40 0.00 0.00 0.00 0.00 0.00 19.45 17.58 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 5.66 3.05 3.61 0.00 0.00 -0.64 -4.99 105.19 111.88 2k1m n GLY 23 Ca 0.36 -0.67 -0.40 0.00 0.00 0.00 0.00 46.02 45.30 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 0.71 1.07 -4.74 1.61 2.88 0.72 -4.73 113.62 111.14 2k1m n SER 24 Ca 0.00 0.94 -0.41 0.00 -1.33 0.00 0.00 58.87 58.07 2k1m n SER 24 Cb 0.00 -1.37 -0.03 0.00 -0.75 0.00 0.00 64.21 62.06 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 -2.29 4.40 -0.06 -1.46 0.04 -1.26 -4.60 135.00 129.76 2k1m s PRO 25 Ca 0.68 2.04 0.00 0.00 0.04 0.00 0.00 61.00 63.76 2k1m s PRO 25 Cb -0.50 -3.19 0.02 0.00 0.04 0.00 0.00 34.50 30.88 2k1m s PRO 25 CO 0.53 -0.22 -0.03 0.00 0.04 0.00 0.00 177.00 177.32 2k1m s ALA 26 N -0.02 0.77 0.02 8.56 0.00 -0.58 -4.95 121.76 125.56 2k1m s ALA 26 Ca 0.56 -0.14 0.05 0.00 0.00 0.00 0.00 51.96 52.43 2k1m s ALA 26 Cb -0.36 -0.59 -0.02 0.00 0.00 0.00 0.00 23.12 22.14 2k1m s ALA 26 CO 0.39 -0.21 -0.16 0.08 0.00 0.00 0.00 175.76 175.86 2k1m s VAL 27 N 1.37 1.24 -0.15 0.00 1.01 -1.26 -0.85 120.40 121.75 2k1m s VAL 27 Ca -0.04 -0.91 0.02 0.00 0.00 0.00 0.00 61.98 61.05 2k1m s VAL 27 Cb -0.13 -1.08 0.01 0.00 0.00 0.00 0.00 36.38 35.18 2k1m s VAL 27 CO -0.03 0.15 -0.20 -0.36 0.00 0.00 0.00 175.10 174.66 2k1m s PHE 28 N -0.67 2.64 -0.32 5.22 0.40 -0.56 -4.96 117.98 119.73 2k1m s PHE 28 Ca 0.04 -1.43 -0.14 0.00 -0.60 0.00 0.00 56.93 54.80 2k1m s PHE 28 Cb -0.07 -1.82 -0.02 0.00 0.51 0.00 0.00 43.02 41.61 2k1m s PHE 28 CO 0.01 -0.68 0.30 -2.00 0.70 0.00 0.00 175.22 173.54 2k1m s GLU 29 N 1.04 3.68 0.29 0.44 2.12 -1.26 -1.20 118.70 123.81 2k1m s GLU 29 Ca -0.02 -0.40 0.12 0.00 0.36 0.00 0.00 54.97 55.03 2k1m s GLU 29 Cb -0.14 -3.76 -0.05 0.00 0.26 0.00 0.00 34.13 30.44 2k1m s GLU 29 CO -0.07 -0.41 -0.19 0.00 -0.54 0.00 0.00 175.26 174.06 2k1m s ALA 30 N 1.90 2.77 -0.04 6.30 0.00 0.85 -4.24 121.76 129.30 2k1m s ALA 30 Ca 0.10 -1.90 -0.02 0.00 0.00 0.00 0.00 51.96 50.14 2k1m s ALA 30 Cb -0.17 -0.23 0.02 0.00 0.00 0.00 0.00 23.12 22.74 2k1m s ALA 30 CO 0.11 0.26 0.08 -2.00 0.00 0.00 0.00 175.76 174.21 2k1m s GLU 31 N -3.52 0.06 0.38 0.00 2.12 0.27 -0.06 118.70 117.94 2k1m s GLU 31 Ca 0.30 0.21 -0.01 0.00 0.36 0.00 0.00 54.97 55.83 2k1m s GLU 31 Cb -0.04 -0.10 -0.03 0.00 0.26 0.00 0.00 34.13 34.22 2k1m s GLU 31 CO 0.15 -0.10 0.60 0.95 -0.54 0.00 0.00 175.26 176.33 2k1m s THR 32 N 0.64 4.98 -2.19 -1.70 -4.23 0.30 -0.64 115.64 112.79 2k1m s THR 32 Ca -0.05 -0.35 0.23 0.00 -1.18 0.00 0.00 61.69 60.34 2k1m s THR 32 Cb -0.07 -3.83 0.55 0.00 1.34 0.00 0.00 72.50 70.49 2k1m s THR 32 CO -0.03 -0.59 1.72 1.21 -0.54 0.00 0.00 174.62 176.39 2k1m n GLU 33 N -1.90 1.40 -3.65 3.99 0.00 -0.39 -3.52 120.64 116.57 2k1m n GLU 33 Ca -0.03 -0.59 -0.15 0.00 0.00 0.00 0.00 57.16 56.39 2k1m n GLU 33 Cb 0.56 -1.39 -0.08 0.00 0.00 0.00 0.00 31.44 30.53 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 0.81 0.49 5.31 3.52 -1.26 -4.93 118.95 120.98 2k1m s ARG 34 Ca 0.34 0.22 0.02 0.00 -0.13 0.00 0.00 55.73 56.18 2k1m s ARG 34 Cb 0.17 0.38 0.01 0.00 -1.56 0.00 0.00 34.95 33.96 2k1m s ARG 34 CO 0.27 -0.21 0.70 0.00 -0.81 0.00 0.00 175.30 175.25 2k1m s ALA 35 N -0.87 3.90 0.00 6.12 0.00 -1.26 -4.47 121.76 125.18 2k1m s ALA 35 Ca -0.09 -1.25 0.00 0.00 0.00 0.00 0.00 51.96 50.62 2k1m s ALA 35 Cb -0.03 -2.05 0.00 0.00 0.00 0.00 0.00 23.12 21.04 2k1m s ALA 35 CO 0.06 -0.53 0.00 0.41 0.00 0.00 0.00 175.76 175.70 2k1m n GLY 36 N -2.17 2.39 3.77 0.00 0.00 -1.26 -5.01 105.19 102.91 2k1m n GLY 36 Ca 0.05 -0.52 -0.34 0.00 0.00 0.00 0.00 46.02 45.21 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 -0.27 3.12 -0.08 1.61 -7.23 -1.26 -5.03 120.40 111.25 2k1m s VAL 37 Ca 0.00 0.56 -0.05 0.00 -1.81 0.00 0.00 61.98 60.68 2k1m s VAL 37 Cb 0.00 -3.10 -0.04 0.00 0.56 0.00 0.00 36.38 33.80 2k1m s VAL 37 CO 0.00 -0.28 0.13 -0.54 -0.31 0.00 0.00 175.10 174.10 2k1m s LYS 38 N -3.89 3.36 -0.35 4.82 1.02 -1.26 -4.97 119.74 118.48 2k1m s LYS 38 Ca 0.69 -0.24 -0.11 0.00 0.02 0.00 0.00 55.97 56.33 2k1m s LYS 38 Cb -0.22 -3.10 0.00 0.00 -0.52 0.00 0.00 37.83 34.00 2k1m s LYS 38 CO 0.39 0.73 0.20 0.08 -0.92 0.00 0.00 175.35 175.83 2k1m s VAL 39 N -1.11 4.80 0.19 3.17 1.01 -1.26 -3.58 120.40 123.62 2k1m s VAL 39 Ca 0.19 -0.53 -0.20 0.00 0.00 0.00 0.00 61.98 61.43 2k1m s VAL 39 Cb -0.12 -3.54 -0.08 0.00 0.00 0.00 0.00 36.38 32.64 2k1m s VAL 39 CO 0.09 -0.08 0.70 0.00 0.00 0.00 0.00 175.10 175.81 2k1m s ARG 40 N 1.62 4.28 -0.03 2.72 1.04 1.00 -4.94 118.95 124.63 2k1m s ARG 40 Ca 0.04 0.87 0.07 0.00 -1.04 0.00 0.00 55.73 55.67 2k1m s ARG 40 Cb -0.18 -2.98 -0.02 0.00 -2.04 0.00 0.00 34.95 29.74 2k1m s ARG 40 CO 0.08 0.45 -0.23 -1.58 -0.04 0.00 0.00 175.30 173.98 2k1m s TRP 41 N -1.42 2.12 0.00 5.89 0.52 -1.25 -1.18 118.94 123.62 2k1m s TRP 41 Ca 0.40 -0.47 -0.03 0.00 0.02 0.00 0.00 56.10 56.02 2k1m s TRP 41 Cb -0.18 -1.38 -0.01 0.00 -1.15 0.00 0.00 33.47 30.76 2k1m s TRP 41 CO 0.21 -0.08 0.05 -1.14 0.02 0.00 0.00 176.95 176.01 2k1m s GLN 42 N -0.42 0.32 0.46 4.98 0.74 0.93 -0.07 119.66 126.60 2k1m s GLN 42 Ca 0.05 -0.40 0.07 0.00 0.05 0.00 0.00 55.36 55.14 2k1m s GLN 42 Cb -0.10 0.13 0.00 0.00 1.10 0.00 0.00 33.01 34.14 2k1m s GLN 42 CO 0.00 -0.06 0.41 0.50 -0.55 0.00 0.00 175.29 175.59 2k1m s ARG 43 N -1.13 2.43 -1.21 1.67 3.52 0.49 -0.88 118.95 123.84 2k1m s ARG 43 Ca -0.12 -1.68 -0.21 0.00 -0.13 0.00 0.00 55.73 53.58 2k1m s ARG 43 Cb -0.07 -2.31 -0.04 0.00 -1.56 0.00 0.00 34.95 30.96 2k1m s ARG 43 CO 0.00 -0.36 1.88 0.20 -0.81 0.00 0.00 175.30 176.21 2k1m s GLY 44 N -4.21 0.56 0.00 8.12 0.00 -1.02 -3.24 107.32 107.54 2k1m s GLY 44 Ca 0.45 -2.35 0.00 0.00 0.00 0.00 0.00 44.72 42.82 2k1m s GLY 44 CO 0.27 3.33 0.00 0.61 0.00 0.00 0.00 173.10 177.31 2k1m n GLY 45 N 5.72 4.24 3.29 0.20 0.00 -1.26 -4.91 105.19 112.46 2k1m n GLY 45 Ca 0.46 -0.68 -0.15 0.00 0.00 0.00 0.00 46.02 45.64 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 0.00 1.26 0.43 1.61 0.15 -1.20 -5.16 113.70 110.80 2k1m s SER 46 Ca 0.00 -1.29 -0.12 0.00 0.70 0.00 0.00 55.95 55.24 2k1m s SER 46 Cb 0.00 0.13 -0.07 0.00 -1.71 0.00 0.00 66.02 64.38 2k1m s SER 46 CO 0.00 -0.65 0.82 -1.81 1.20 0.00 0.00 173.24 172.80 2k1m s ASP 47 N -3.26 6.53 -0.01 5.45 1.01 -1.26 -0.38 116.67 124.75 2k1m s ASP 47 Ca 0.32 1.23 0.05 0.00 0.71 0.00 0.00 52.55 54.86 2k1m s ASP 47 Cb 0.07 -2.37 -0.03 0.00 1.01 0.00 0.00 42.92 41.61 2k1m s ASP 47 CO 0.10 -0.45 -0.16 -0.63 0.21 0.00 0.00 175.17 174.23 2k1m s ILE 48 N -2.45 2.89 0.18 0.77 1.01 0.89 -4.70 121.20 119.80 2k1m s ILE 48 Ca 0.53 -0.94 -0.23 0.00 0.00 0.00 0.00 60.65 60.01 2k1m s ILE 48 Cb -0.10 -2.16 0.06 0.00 0.01 0.00 0.00 42.46 40.26 2k1m s ILE 48 CO 0.32 0.48 0.70 -0.55 0.00 0.00 0.00 174.94 175.89 2k1m s SER 49 N -1.03 -0.41 -0.78 3.58 0.15 -1.26 -3.97 113.70 109.98 2k1m s SER 49 Ca 0.13 -0.24 -0.26 0.00 0.70 0.00 0.00 55.95 56.28 2k1m s SER 49 Cb -0.11 0.61 -0.09 0.00 -1.71 0.00 0.00 66.02 64.73 2k1m s SER 49 CO 0.03 -1.06 2.22 0.00 1.20 0.00 0.00 173.24 175.63 2k1m s ALA 50 N -3.71 1.22 0.40 5.45 0.00 -1.26 -4.46 121.76 119.39 2k1m s ALA 50 Ca 0.06 -0.92 -0.15 0.00 0.00 0.00 0.00 51.96 50.95 2k1m s ALA 50 Cb -0.03 -4.52 0.06 0.00 0.00 0.00 0.00 23.12 18.63 2k1m s ALA 50 CO -0.04 -5.25 0.79 0.45 0.00 0.00 0.00 175.76 171.70 2k1m n SER 51 N 16.42 -2.29 -4.55 0.00 2.88 -1.26 -4.94 113.62 119.88 2k1m n SER 51 Ca 0.41 -2.60 -0.41 0.00 -1.33 0.00 0.00 58.87 54.94 2k1m n SER 51 Cb 0.46 3.82 0.01 0.00 -0.75 0.00 0.00 64.21 67.75 2k1m n SER 51 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 2k1m n ASN 52 N -1.54 0.45 0.00 -3.46 4.13 -1.26 -0.72 115.26 112.86 2k1m n ASN 52 Ca -0.09 0.98 0.00 0.00 1.68 0.00 0.00 54.58 57.15 2k1m n ASN 52 Cb 0.59 -1.26 0.00 0.00 -1.54 0.00 0.00 39.78 37.57 2k1m n ASN 52 CO 0.00 0.00 0.00 1.17 0.28 0.00 0.00 177.26 178.71 2k1m n LYS 53 N 0.25 -0.25 -4.00 3.52 4.81 -1.26 -4.93 118.16 116.30 2k1m n LYS 53 Ca 0.11 0.06 -0.11 0.00 -0.87 0.00 0.00 58.31 57.50 2k1m n LYS 53 Cb 0.39 -3.41 -0.03 0.00 0.02 0.00 0.00 35.03 32.00 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 -2.46 0.60 -0.28 5.64 2.02 0.10 -4.35 117.35 118.62 2k1m s TYR 54 Ca 0.00 -0.97 -0.20 0.00 -0.37 0.00 0.00 57.07 55.53 2k1m s TYR 54 Cb 0.00 0.20 0.09 0.00 -0.40 0.00 0.00 41.96 41.85 2k1m s TYR 54 CO 0.00 -1.17 0.77 0.20 -1.57 0.00 0.00 175.55 173.78 2k1m s GLY 55 N -3.12 -0.48 -0.17 0.71 0.00 0.10 -4.11 107.32 100.24 2k1m s GLY 55 Ca 0.24 2.40 0.00 0.00 0.00 0.00 0.00 44.72 47.37 2k1m s GLY 55 CO 0.14 2.15 -0.11 1.08 0.00 0.00 0.00 173.10 176.36 2k1m s LEU 56 N 1.04 1.94 -0.37 0.66 2.01 -1.26 -0.09 118.68 122.60 2k1m s LEU 56 Ca -0.05 -0.68 -0.03 0.00 0.01 0.00 0.00 54.13 53.37 2k1m s LEU 56 Cb -0.05 -1.17 0.09 0.00 0.01 0.00 0.00 46.19 45.07 2k1m s LEU 56 CO -0.11 -0.11 0.14 0.00 1.01 0.00 0.00 176.35 177.28 2k1m s ALA 57 N 1.46 3.06 -0.21 4.21 0.00 0.79 -4.94 121.76 126.13 2k1m s ALA 57 Ca 0.02 -2.24 -0.08 0.00 0.00 0.00 0.00 51.96 49.66 2k1m s ALA 57 Cb -0.15 -2.28 -0.04 0.00 0.00 0.00 0.00 23.12 20.66 2k1m s ALA 57 CO -0.09 -1.61 0.08 -0.08 0.00 0.00 0.00 175.76 174.06 2k1m s THR 58 N 1.21 4.78 -0.36 0.00 -1.32 -1.26 -0.10 115.64 118.58 2k1m s THR 58 Ca 0.03 -0.03 0.00 0.00 -1.21 0.00 0.00 61.69 60.49 2k1m s THR 58 Cb -0.22 -3.19 0.13 0.00 -1.51 0.00 0.00 72.50 67.72 2k1m s THR 58 CO -0.02 0.41 0.20 -0.70 -2.21 0.00 0.00 174.62 172.30 2k1m s GLU 59 N 0.81 0.69 4.57 7.08 2.12 -0.39 -5.02 118.70 128.56 2k1m s GLU 59 Ca 0.04 -1.39 0.00 0.00 0.36 0.00 0.00 54.97 53.98 2k1m s GLU 59 Cb -0.13 -1.55 0.00 0.00 0.26 0.00 0.00 34.13 32.70 2k1m s GLU 59 CO 0.02 -1.17 0.00 0.41 -0.54 0.00 0.00 175.26 173.98 2k1m n GLY 60 N 4.08 1.79 0.34 -1.50 0.00 -1.26 -2.87 105.19 105.77 2k1m n GLY 60 Ca 0.09 -0.05 0.08 0.00 0.00 0.00 0.00 46.02 46.14 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 2.04 -4.01 2.61 -1.04 -1.26 -4.55 114.28 108.07 2k1m n THR 61 Ca 0.00 -2.56 -0.25 0.00 -2.04 0.00 0.00 64.05 59.20 2k1m n THR 61 Cb 0.00 -0.24 -0.17 0.00 -1.82 0.00 0.00 70.33 68.10 2k1m n THR 61 CO 0.00 0.00 0.00 -0.60 -0.64 0.00 0.00 175.07 173.83 2k1m s ARG 62 N -3.00 1.32 -0.17 -2.82 3.52 -1.14 -0.54 118.95 116.12 2k1m s ARG 62 Ca 0.35 -0.20 -0.04 0.00 -0.13 0.00 0.00 55.73 55.71 2k1m s ARG 62 Cb 0.32 -1.37 -0.02 0.00 -1.56 0.00 0.00 34.95 32.31 2k1m s ARG 62 CO 0.00 -0.21 -0.04 -1.01 -0.81 0.00 0.00 175.30 173.24 2k1m s HIS 63 N 1.51 3.00 -0.25 5.12 3.76 0.91 -1.26 115.29 128.08 2k1m s HIS 63 Ca 0.00 -0.46 -0.00 0.00 -0.15 0.00 0.00 55.06 54.45 2k1m s HIS 63 Cb -0.13 -2.00 0.04 0.00 1.11 0.00 0.00 32.58 31.59 2k1m s HIS 63 CO -0.05 -0.18 -0.08 0.99 -0.85 0.00 0.00 174.74 174.57 2k1m s THR 64 N 0.69 2.63 -0.47 1.30 2.01 0.86 -0.10 115.64 122.56 2k1m s THR 64 Ca -0.02 -1.20 -0.19 0.00 0.31 0.00 0.00 61.69 60.59 2k1m s THR 64 Cb -0.14 -2.38 0.04 0.00 0.01 0.00 0.00 72.50 70.03 2k1m s THR 64 CO 0.02 0.15 0.60 -0.22 -0.69 0.00 0.00 174.62 174.48 2k1m s LEU 65 N 1.26 4.80 -0.34 4.42 2.96 -0.34 -0.15 118.68 131.29 2k1m s LEU 65 Ca -0.02 -0.69 -0.15 0.00 -0.22 0.00 0.00 54.13 53.05 2k1m s LEU 65 Cb -0.17 -2.52 -0.01 0.00 0.50 0.00 0.00 46.19 43.98 2k1m s LEU 65 CO -0.05 -0.80 0.34 -0.89 -1.32 0.00 0.00 176.35 173.62 2k1m s THR 66 N 2.61 5.19 -0.18 3.68 2.01 0.86 -1.49 115.64 128.32 2k1m s THR 66 Ca 0.17 -0.03 -0.01 0.00 0.31 0.00 0.00 61.69 62.13 2k1m s THR 66 Cb -0.17 -3.81 0.05 0.00 0.01 0.00 0.00 72.50 68.58 2k1m s THR 66 CO 0.14 -0.09 -0.03 0.54 -0.69 0.00 0.00 174.62 174.49 2k1m s VAL 67 N 1.95 1.04 -0.20 3.82 0.11 -0.03 -0.73 120.40 126.36 2k1m s VAL 67 Ca 0.10 -0.68 0.22 0.00 -2.93 0.00 0.00 61.98 58.70 2k1m s VAL 67 Cb -0.17 -1.29 -0.16 0.00 -1.53 0.00 0.00 36.38 33.24 2k1m s VAL 67 CO 0.11 0.04 0.81 0.54 -3.33 0.00 0.00 175.10 173.27 2k1m n ARG 68 N 4.88 0.58 0.00 1.54 1.74 -1.26 -1.53 116.66 122.62 2k1m n ARG 68 Ca -0.11 -0.03 0.08 0.00 -0.77 0.00 0.00 57.85 57.02 2k1m n ARG 68 Cb 0.47 -1.67 0.39 0.00 -1.02 0.00 0.00 32.46 30.63 2k1m n ARG 68 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 2k1m n GLU 69 N -2.41 0.12 -1.57 5.56 0.00 -1.26 -4.56 120.64 116.52 2k1m n GLU 69 Ca -0.01 0.17 -0.48 0.00 0.00 0.00 0.00 57.16 56.84 2k1m n GLU 69 Cb 0.54 -1.50 -0.03 0.00 0.00 0.00 0.00 31.44 30.45 2k1m n GLU 69 CO 0.00 0.00 0.00 1.55 0.00 0.00 0.00 177.13 178.68 2k1m n VAL 70 N -1.39 1.20 -2.11 6.31 3.14 -1.26 -4.78 118.33 119.45 2k1m n VAL 70 Ca 0.06 -0.30 0.00 0.00 -2.96 0.00 0.00 64.34 61.14 2k1m n VAL 70 Cb 0.16 -0.82 0.00 0.00 -1.06 0.00 0.00 33.84 32.12 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 1.82 3.87 0.14 7.55 0.00 -1.26 -1.61 105.19 115.70 2k1m n GLY 71 Ca 0.14 -0.92 0.12 0.00 0.00 0.00 0.00 46.02 45.36 2k1m n GLY 71 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2k1m n PRO 72 N 0.00 0.21 0.02 1.61 -0.04 -1.26 -2.07 135.00 133.47 2k1m n PRO 72 Ca 0.00 0.44 0.12 0.00 -0.04 0.00 0.00 63.50 64.02 2k1m n PRO 72 Cb 0.00 -1.90 0.19 0.00 -0.04 0.00 0.00 33.50 31.75 2k1m n PRO 72 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2k1m n ALA 73 N -1.79 3.43 1.11 0.55 0.00 -1.26 -3.70 120.51 118.86 2k1m n ALA 73 Ca 0.02 -0.34 0.12 0.00 0.00 0.00 0.00 53.44 53.23 2k1m n ALA 73 Cb 0.23 -1.10 0.35 0.00 0.00 0.00 0.00 19.45 18.93 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 -1.69 2.12 -3.27 0.00 9.92 -0.88 -4.60 116.55 118.15 2k1m n ASP 74 Ca 0.04 -1.74 -0.33 0.00 -0.53 0.00 0.00 54.79 52.24 2k1m n ASP 74 Cb 0.37 -0.09 -0.02 0.00 -0.64 0.00 0.00 41.12 40.74 2k1m n ASP 74 CO 0.00 0.00 0.00 1.67 0.13 0.00 0.00 177.20 179.00 2k1m n GLN 75 N 0.63 3.06 0.00 -1.24 7.27 -1.24 -4.64 117.38 121.21 2k1m n GLN 75 Ca 0.17 -1.92 0.00 0.00 0.07 0.00 0.00 57.00 55.32 2k1m n GLN 75 Cb 0.42 -2.68 0.00 0.00 2.41 0.00 0.00 30.24 30.40 2k1m n GLN 75 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2k1m n GLY 76 N 3.67 2.73 2.92 1.69 0.00 -1.26 -5.00 105.19 109.94 2k1m n GLY 76 Ca 0.65 -0.20 -0.25 0.00 0.00 0.00 0.00 46.02 46.21 2k1m n GLY 76 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2k1m s SER 77 N 1.00 1.93 -0.11 1.61 0.15 -1.26 -4.01 113.70 113.01 2k1m s SER 77 Ca 0.00 -0.27 -0.17 0.00 0.70 0.00 0.00 55.95 56.22 2k1m s SER 77 Cb 0.00 -0.77 -0.05 0.00 -1.71 0.00 0.00 66.02 63.50 2k1m s SER 77 CO 0.00 -0.09 0.43 -0.31 1.20 0.00 0.00 173.24 174.47 2k1m s TYR 78 N 1.43 3.54 -0.04 3.44 1.51 0.93 -2.44 117.35 125.73 2k1m s TYR 78 Ca -0.01 0.85 0.06 0.00 -1.01 0.00 0.00 57.07 56.97 2k1m s TYR 78 Cb -0.13 -2.47 -0.02 0.00 -0.11 0.00 0.00 41.96 39.23 2k1m s TYR 78 CO -0.05 0.26 -0.22 0.00 -1.11 0.00 0.00 175.55 174.43 2k1m s ALA 79 N 0.31 2.32 -0.16 3.71 0.00 -0.05 -0.23 121.76 127.66 2k1m s ALA 79 Ca 0.24 -1.06 -0.05 0.00 0.00 0.00 0.00 51.96 51.08 2k1m s ALA 79 Cb -0.15 -0.71 0.08 0.00 0.00 0.00 0.00 23.12 22.34 2k1m s ALA 79 CO 0.10 0.52 0.30 0.54 0.00 0.00 0.00 175.76 177.22 2k1m s VAL 80 N -0.56 -0.48 0.11 0.00 0.11 0.11 -0.05 120.40 119.63 2k1m s VAL 80 Ca 0.08 0.21 0.06 0.00 -2.93 0.00 0.00 61.98 59.40 2k1m s VAL 80 Cb -0.11 -0.53 -0.04 0.00 -1.53 0.00 0.00 36.38 34.17 2k1m s VAL 80 CO 0.00 0.07 -0.02 -0.63 -3.33 0.00 0.00 175.10 171.19 2k1m s ILE 81 N 2.47 3.82 -0.22 7.04 1.01 -0.32 -1.05 121.20 133.95 2k1m s ILE 81 Ca 0.02 -1.13 -0.04 0.00 0.00 0.00 0.00 60.65 59.50 2k1m s ILE 81 Cb -0.12 -2.83 0.09 0.00 0.01 0.00 0.00 42.46 39.61 2k1m s ILE 81 CO -0.10 0.08 0.21 0.00 0.00 0.00 0.00 174.94 175.13 2k1m s ALA 82 N -1.36 -0.16 0.00 9.38 0.00 -0.49 -0.00 121.76 129.14 2k1m s ALA 82 Ca 0.25 0.04 0.00 0.00 0.00 0.00 0.00 51.96 52.25 2k1m s ALA 82 Cb -0.11 -1.35 0.00 0.00 0.00 0.00 0.00 23.12 21.66 2k1m s ALA 82 CO 0.17 -1.29 0.00 0.41 0.00 0.00 0.00 175.76 175.05 2k1m n GLY 83 N 5.31 1.14 0.00 0.00 0.00 -1.23 -2.56 105.19 107.85 2k1m n GLY 83 Ca -0.05 0.41 0.00 0.00 0.00 0.00 0.00 46.02 46.38 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 3.78 3.08 -4.77 1.61 7.64 -1.26 -5.06 113.62 118.64 2k1m n SER 84 Ca 0.00 0.00 -0.40 0.00 1.01 0.00 0.00 58.87 59.48 2k1m n SER 84 Cb 0.00 0.07 -0.03 0.00 -1.01 0.00 0.00 64.21 63.25 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 -3.47 6.84 -0.18 6.43 0.15 -1.06 -5.03 113.70 117.38 2k1m s SER 85 Ca 0.00 2.41 0.01 0.00 0.70 0.00 0.00 55.95 59.07 2k1m s SER 85 Cb 0.00 -2.63 0.03 0.00 -1.71 0.00 0.00 66.02 61.71 2k1m s SER 85 CO 0.00 -0.46 -0.14 -0.75 1.20 0.00 0.00 173.24 173.09 2k1m s LYS 86 N -1.88 2.37 0.09 5.44 2.20 -1.26 -1.39 119.74 125.31 2k1m s LYS 86 Ca 0.51 -0.74 0.10 0.00 -0.36 0.00 0.00 55.97 55.48 2k1m s LYS 86 Cb -0.33 -2.33 -0.03 0.00 -1.51 0.00 0.00 37.83 33.62 2k1m s LYS 86 CO 0.43 -0.30 -0.26 0.08 -0.36 0.00 0.00 175.35 174.94 2k1m s VAL 87 N 1.40 2.17 -0.02 4.02 1.01 -0.21 -5.00 120.40 123.77 2k1m s VAL 87 Ca 0.03 -1.57 0.00 0.00 0.00 0.00 0.00 61.98 60.44 2k1m s VAL 87 Cb -0.14 -1.89 0.02 0.00 0.00 0.00 0.00 36.38 34.37 2k1m s VAL 87 CO -0.10 0.22 0.00 -0.54 0.00 0.00 0.00 175.10 174.67 2k1m s LYS 88 N -1.65 0.16 0.24 2.72 1.02 -1.26 0.04 119.74 121.00 2k1m s LYS 88 Ca 0.13 0.05 0.11 0.00 0.02 0.00 0.00 55.97 56.28 2k1m s LYS 88 Cb -0.10 -0.30 -0.05 0.00 -0.52 0.00 0.00 37.83 36.87 2k1m s LYS 88 CO 0.04 -0.08 -0.21 -0.59 -0.92 0.00 0.00 175.35 173.59 2k1m s PHE 89 N 0.63 2.22 -0.12 3.18 -0.71 0.67 -4.96 117.98 118.90 2k1m s PHE 89 Ca -0.06 -0.37 -0.11 0.00 -1.04 0.00 0.00 56.93 55.36 2k1m s PHE 89 Cb -0.09 -1.02 -0.05 0.00 -1.21 0.00 0.00 43.02 40.65 2k1m s PHE 89 CO -0.01 0.59 0.23 0.34 -1.34 0.00 0.00 175.22 175.03 2k1m s ASP 90 N -3.13 6.47 -0.40 1.98 2.15 -1.26 -0.05 116.67 122.43 2k1m s ASP 90 Ca 0.25 0.55 -0.06 0.00 0.43 0.00 0.00 52.55 53.73 2k1m s ASP 90 Cb -0.06 -2.14 0.09 0.00 -0.30 0.00 0.00 42.92 40.51 2k1m s ASP 90 CO 0.12 0.28 0.20 -0.22 -0.17 0.00 0.00 175.17 175.38 2k1m s LEU 91 N -0.48 4.98 0.26 -1.34 1.98 -1.26 -3.58 118.68 119.24 2k1m s LEU 91 Ca 0.16 -1.66 -0.20 0.00 -2.89 0.00 0.00 54.13 49.54 2k1m s LEU 91 Cb -0.13 -1.88 -0.09 0.00 0.66 0.00 0.00 46.19 44.75 2k1m s LEU 91 CO 0.05 -0.49 0.77 -0.54 -1.89 0.00 0.00 176.35 174.25 2k1m s LYS 92 N 1.29 4.27 -0.05 1.98 1.02 -0.86 -4.03 119.74 123.37 2k1m s LYS 92 Ca 0.03 0.93 0.05 0.00 0.02 0.00 0.00 55.97 57.00 2k1m s LYS 92 Cb -0.22 -2.77 -0.02 0.00 -0.52 0.00 0.00 37.83 34.29 2k1m s LYS 92 CO -0.01 0.32 -0.19 0.08 -0.92 0.00 0.00 175.35 174.64 2k1m s VAL 93 N -1.63 2.64 0.06 3.17 1.01 -1.26 -2.39 120.40 122.00 2k1m s VAL 93 Ca 0.47 -0.87 -0.03 0.00 0.00 0.00 0.00 61.98 61.54 2k1m s VAL 93 Cb -0.16 -2.00 -0.05 0.00 0.00 0.00 0.00 36.38 34.18 2k1m s VAL 93 CO 0.21 0.58 0.26 -0.63 0.00 0.00 0.00 175.10 175.51 2k1m s ILE 94 N -0.51 5.32 -0.32 2.22 1.01 -0.43 -4.89 121.20 123.60 2k1m s ILE 94 Ca 0.07 -0.12 0.03 0.00 0.00 0.00 0.00 60.65 60.62 2k1m s ILE 94 Cb -0.11 -3.60 0.02 0.00 0.01 0.00 0.00 42.46 38.78 2k1m s ILE 94 CO 0.01 0.20 0.58 1.21 0.00 0.00 0.00 174.94 176.94