#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 2.29 0.62 0.54 2.02 -1.26 -5.12 118.70 117.79 2k1m s GLU 2 Ca 0.00 -1.44 -0.16 0.00 0.02 0.00 0.00 54.97 53.39 2k1m s GLU 2 Cb 0.00 -2.15 -0.02 0.00 0.10 0.00 0.00 34.13 32.06 2k1m s GLU 2 CO 0.00 0.34 1.12 -1.25 0.02 0.00 0.00 175.26 175.48 2k1m s PRO 3 N -3.69 2.97 -0.04 0.39 0.04 -1.26 -4.99 135.00 128.42 2k1m s PRO 3 Ca 0.32 1.46 -0.09 0.00 0.04 0.00 0.00 61.00 62.72 2k1m s PRO 3 Cb -0.06 -1.97 -0.30 0.00 0.04 0.00 0.00 34.50 32.21 2k1m s PRO 3 CO 0.20 -1.13 0.71 0.78 0.04 0.00 0.00 177.00 177.60 2k1m h GLY 4 N 0.37 0.42 -5.24 0.56 0.00 -2.09 -3.45 103.07 93.65 2k1m h GLY 4 Ca -0.48 -1.08 -0.58 0.00 0.00 0.00 0.00 47.33 45.20 2k1m h GLY 4 CO 0.55 0.94 0.83 1.25 0.00 0.00 0.00 176.54 180.11 2k1m s LYS 5 N -2.59 4.20 0.82 4.80 2.20 -1.26 -5.01 119.74 122.90 2k1m s LYS 5 Ca -0.14 1.35 -0.13 0.00 -0.36 0.00 0.00 55.97 56.68 2k1m s LYS 5 Cb 0.06 -3.69 0.07 0.00 -1.51 0.00 0.00 37.83 32.76 2k1m s LYS 5 CO 0.86 -0.72 1.11 0.36 -0.36 0.00 0.00 175.35 176.60 2k1m n LYS 6 N 6.51 0.13 -2.24 4.03 2.85 -1.26 -4.94 118.16 123.24 2k1m n LYS 6 Ca 0.12 0.12 -0.41 0.00 -1.05 0.00 0.00 58.31 57.09 2k1m n LYS 6 Cb 0.46 -2.36 -0.03 0.00 -0.65 0.00 0.00 35.03 32.45 2k1m n LYS 6 CO 0.00 0.00 0.00 -1.25 -0.05 0.00 0.00 177.40 176.10 2k1m s PRO 7 N -4.01 4.44 -0.52 -1.58 0.04 -1.26 -4.88 135.00 127.23 2k1m s PRO 7 Ca 0.72 2.05 -0.31 0.00 0.04 0.00 0.00 61.00 63.50 2k1m s PRO 7 Cb -0.29 -3.14 -0.12 0.00 0.04 0.00 0.00 34.50 30.99 2k1m s PRO 7 CO 0.53 -0.11 2.37 0.28 0.04 0.00 0.00 177.00 180.10 2k1m n VAL 8 N 1.53 0.07 -1.66 -0.36 0.31 -1.26 -4.92 118.33 112.04 2k1m n VAL 8 Ca 0.02 -0.38 -0.29 0.00 -0.01 0.00 0.00 64.34 63.68 2k1m n VAL 8 Cb 0.43 -1.79 0.10 0.00 -0.91 0.00 0.00 33.84 31.67 2k1m n VAL 8 CO 0.00 0.00 0.00 -0.44 -1.32 0.00 0.00 176.83 175.07 2k1m s SER 9 N 9.17 4.29 -0.15 4.52 0.01 -1.26 -5.00 113.70 125.29 2k1m s SER 9 Ca 1.11 1.06 0.18 0.00 1.31 0.00 0.00 55.95 59.62 2k1m s SER 9 Cb -0.72 -1.70 0.37 0.00 0.21 0.00 0.00 66.02 64.18 2k1m s SER 9 CO 0.42 -2.07 1.24 0.00 0.41 0.00 0.00 173.24 173.24 2k1m n ALA 10 N -3.46 2.51 -3.54 1.44 0.00 -1.26 -4.73 120.51 111.47 2k1m n ALA 10 Ca 0.07 -2.52 -0.29 0.00 0.00 0.00 0.00 53.44 50.70 2k1m n ALA 10 Cb 0.58 -0.49 -0.12 0.00 0.00 0.00 0.00 19.45 19.42 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 -2.86 1.20 0.20 0.00 0.40 -1.26 -1.37 117.98 114.28 2k1m s PHE 11 Ca 0.35 -1.99 -0.12 0.00 -0.60 0.00 0.00 56.93 54.58 2k1m s PHE 11 Cb 0.30 -1.24 0.24 0.00 0.51 0.00 0.00 43.02 42.84 2k1m s PHE 11 CO 0.05 -0.81 1.70 1.03 0.70 0.00 0.00 175.22 177.89 2k1m h SER 12 N 6.71 -0.10 -3.60 1.36 0.87 -1.22 -3.37 113.55 114.20 2k1m h SER 12 Ca 0.07 0.11 -0.61 0.00 -1.23 0.00 0.00 61.79 60.14 2k1m h SER 12 Cb 0.94 0.18 -0.38 0.00 -0.44 0.00 0.00 62.40 62.70 2k1m h SER 12 CO 0.35 -0.03 -0.78 -0.75 -0.53 0.00 0.00 176.83 175.10 2k1m s LYS 13 N -6.14 1.52 0.24 2.24 2.36 -0.43 -4.97 119.74 114.58 2k1m s LYS 13 Ca -0.13 -1.03 -0.30 0.00 -2.55 0.00 0.00 55.97 51.96 2k1m s LYS 13 Cb 0.17 -2.57 -0.09 0.00 -1.05 0.00 0.00 37.83 34.28 2k1m s LYS 13 CO 0.73 -0.64 1.24 0.21 1.55 0.00 0.00 175.35 178.44 2k1m s LYS 14 N 1.40 4.46 -1.01 4.03 2.20 -1.26 -0.08 119.74 129.47 2k1m s LYS 14 Ca -0.04 2.00 -0.24 0.00 -0.36 0.00 0.00 55.97 57.33 2k1m s LYS 14 Cb -0.19 -3.17 -0.06 0.00 -1.51 0.00 0.00 37.83 32.90 2k1m s LYS 14 CO -0.07 -0.10 1.94 -1.25 -0.36 0.00 0.00 175.35 175.51 2k1m s PRO 15 N -0.83 2.53 0.87 4.03 0.04 -1.24 -4.86 135.00 135.54 2k1m s PRO 15 Ca 0.51 -0.63 -0.14 0.00 0.04 0.00 0.00 61.00 60.78 2k1m s PRO 15 Cb -0.35 -5.13 0.01 0.00 0.04 0.00 0.00 34.50 29.06 2k1m s PRO 15 CO 0.42 -3.61 0.44 -2.13 0.04 0.00 0.00 177.00 172.16 2k1m n ARG 16 N 8.63 -0.07 -1.25 4.56 0.63 -1.26 -4.65 116.66 123.25 2k1m n ARG 16 Ca 0.42 0.03 -0.31 0.00 -0.92 0.00 0.00 57.85 57.07 2k1m n ARG 16 Cb 0.47 -1.84 0.09 0.00 0.45 0.00 0.00 32.46 31.63 2k1m n ARG 16 CO 0.00 0.00 0.00 -1.54 -2.51 0.00 0.00 177.63 173.58 2k1m s SER 17 N -1.81 4.46 0.01 6.15 1.04 -1.26 -4.85 113.70 117.43 2k1m s SER 17 Ca 0.60 1.82 -0.04 0.00 0.48 0.00 0.00 55.95 58.80 2k1m s SER 17 Cb -0.26 -2.51 -0.01 0.00 0.10 0.00 0.00 66.02 63.34 2k1m s SER 17 CO 0.64 -2.07 0.07 -0.69 0.98 0.00 0.00 173.24 172.18 2k1m s VAL 18 N -2.90 0.10 -0.15 5.02 1.01 -1.24 -5.04 120.40 117.20 2k1m s VAL 18 Ca 0.61 -0.83 0.00 0.00 0.00 0.00 0.00 61.98 61.77 2k1m s VAL 18 Cb -0.17 -0.43 -0.00 0.00 0.00 0.00 0.00 36.38 35.78 2k1m s VAL 18 CO 0.56 -0.45 -0.16 -1.83 0.00 0.00 0.00 175.10 173.22 2k1m s GLU 19 N -1.56 3.21 -0.00 2.72 -1.05 -1.26 -2.19 118.70 118.56 2k1m s GLU 19 Ca -0.14 -0.75 0.01 0.00 -0.15 0.00 0.00 54.97 53.93 2k1m s GLU 19 Cb -0.08 -2.61 -0.00 0.00 -0.44 0.00 0.00 34.13 31.00 2k1m s GLU 19 CO -0.00 0.03 -0.03 0.14 0.95 0.00 0.00 175.26 176.35 2k1m s VAL 20 N 0.78 0.22 0.77 1.83 -7.23 -0.91 -4.91 120.40 110.95 2k1m s VAL 20 Ca -0.06 -0.11 -0.11 0.00 -1.81 0.00 0.00 61.98 59.89 2k1m s VAL 20 Cb -0.15 -0.20 0.05 0.00 0.56 0.00 0.00 36.38 36.64 2k1m s VAL 20 CO 0.00 0.07 1.09 0.00 -0.31 0.00 0.00 175.10 175.95 2k1m s ALA 21 N -0.03 2.28 -0.31 1.32 0.00 -1.26 -1.32 121.76 122.44 2k1m s ALA 21 Ca 0.01 0.22 -0.38 0.00 0.00 0.00 0.00 51.96 51.81 2k1m s ALA 21 Cb -0.01 -3.25 -0.14 0.00 0.00 0.00 0.00 23.12 19.71 2k1m s ALA 21 CO -0.00 -1.73 1.94 0.00 0.00 0.00 0.00 175.76 175.97 2k1m n ALA 22 N -3.49 0.36 0.00 0.00 0.00 -0.92 -0.11 120.51 116.35 2k1m n ALA 22 Ca 0.09 0.21 0.00 0.00 0.00 0.00 0.00 53.44 53.74 2k1m n ALA 22 Cb 0.53 -2.34 0.00 0.00 0.00 0.00 0.00 19.45 17.64 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 5.28 2.74 3.63 0.00 0.00 -0.61 -5.00 105.19 111.24 2k1m n GLY 23 Ca 0.34 -0.49 -0.44 0.00 0.00 0.00 0.00 46.02 45.42 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 0.92 1.92 -4.74 1.61 2.88 0.85 -4.71 113.62 112.34 2k1m n SER 24 Ca 0.00 1.18 -0.41 0.00 -1.33 0.00 0.00 58.87 58.31 2k1m n SER 24 Cb 0.00 -1.36 -0.03 0.00 -0.75 0.00 0.00 64.21 62.07 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 -1.47 4.40 -0.08 -1.46 0.04 -1.26 -4.67 135.00 130.50 2k1m s PRO 25 Ca 0.59 2.05 0.01 0.00 0.04 0.00 0.00 61.00 63.69 2k1m s PRO 25 Cb -0.66 -3.18 0.02 0.00 0.04 0.00 0.00 34.50 30.71 2k1m s PRO 25 CO 0.59 -0.21 -0.08 0.00 0.04 0.00 0.00 177.00 177.33 2k1m s ALA 26 N -0.10 1.15 0.02 8.56 0.00 -0.46 -4.95 121.76 125.99 2k1m s ALA 26 Ca 0.55 -0.38 0.08 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 22.05 2k1m s ALA 26 CO 0.40 -0.14 -0.24 0.54 0.00 0.00 0.00 175.76 176.32 2k1m s VAL 27 N 1.17 1.93 -0.09 0.00 0.11 -1.26 -0.33 120.40 121.92 2k1m s VAL 27 Ca -0.06 -1.22 0.04 0.00 -2.93 0.00 0.00 61.98 57.81 2k1m s VAL 27 Cb -0.14 -1.64 0.00 0.00 -1.53 0.00 0.00 36.38 33.07 2k1m s VAL 27 CO -0.02 0.38 -0.23 -0.36 -3.33 0.00 0.00 175.10 171.54 2k1m s PHE 28 N -0.72 2.46 -0.30 1.54 0.40 -0.41 -4.95 117.98 115.99 2k1m s PHE 28 Ca 0.10 -0.99 -0.11 0.00 -0.60 0.00 0.00 56.93 55.33 2k1m s PHE 28 Cb -0.09 -1.65 -0.03 0.00 0.51 0.00 0.00 43.02 41.76 2k1m s PHE 28 CO 0.01 -0.40 0.18 -2.00 0.70 0.00 0.00 175.22 173.71 2k1m s GLU 29 N 0.34 3.60 -0.16 0.44 2.12 -1.26 -1.39 118.70 122.39 2k1m s GLU 29 Ca -0.18 -0.55 0.00 0.00 0.36 0.00 0.00 54.97 54.61 2k1m s GLU 29 Cb -0.18 -3.64 0.03 0.00 0.26 0.00 0.00 34.13 30.61 2k1m s GLU 29 CO 0.08 -0.33 -0.13 0.00 -0.54 0.00 0.00 175.26 174.35 2k1m s ALA 30 N 1.69 1.83 -0.17 6.30 0.00 0.56 -3.67 121.76 128.30 2k1m s ALA 30 Ca 0.06 -0.93 -0.07 0.00 0.00 0.00 0.00 51.96 51.02 2k1m s ALA 30 Cb -0.17 -1.09 -0.04 0.00 0.00 0.00 0.00 23.12 21.83 2k1m s ALA 30 CO 0.09 -0.48 0.08 -2.00 0.00 0.00 0.00 175.76 173.45 2k1m s GLU 31 N 1.49 3.86 0.31 0.00 2.12 0.88 -0.03 118.70 127.34 2k1m s GLU 31 Ca 0.04 -0.30 -0.02 0.00 0.36 0.00 0.00 54.97 55.05 2k1m s GLU 31 Cb -0.13 -3.21 -0.04 0.00 0.26 0.00 0.00 34.13 31.00 2k1m s GLU 31 CO -0.10 0.39 0.54 0.95 -0.54 0.00 0.00 175.26 176.50 2k1m s THR 32 N 0.07 5.08 -2.22 -1.70 -4.23 -0.17 -1.06 115.64 111.40 2k1m s THR 32 Ca 0.06 -0.21 0.23 0.00 -1.18 0.00 0.00 61.69 60.59 2k1m s THR 32 Cb -0.12 -3.80 0.54 0.00 1.34 0.00 0.00 72.50 70.46 2k1m s THR 32 CO 0.00 -0.44 1.70 1.21 -0.54 0.00 0.00 174.62 176.55 2k1m n GLU 33 N -1.35 1.45 -4.41 3.99 2.13 -0.47 -3.95 120.64 118.03 2k1m n GLU 33 Ca -0.03 -0.67 -0.20 0.00 0.66 0.00 0.00 57.16 56.91 2k1m n GLU 33 Cb 0.55 -1.39 -0.15 0.00 0.27 0.00 0.00 31.44 30.71 2k1m n GLU 33 CO 0.00 0.00 0.00 0.50 -0.41 0.00 0.00 177.13 177.22 2k1m s ARG 34 N -1.90 0.98 0.03 5.31 6.06 -1.26 -4.94 118.95 123.22 2k1m s ARG 34 Ca 0.34 -0.32 -0.15 0.00 -2.50 0.00 0.00 55.73 53.10 2k1m s ARG 34 Cb 0.17 -0.92 -0.06 0.00 0.06 0.00 0.00 34.95 34.21 2k1m s ARG 34 CO 0.27 0.13 0.43 0.00 -2.50 0.00 0.00 175.30 173.64 2k1m s ALA 35 N 0.14 3.68 0.00 6.12 0.00 -1.26 -4.05 121.76 126.38 2k1m s ALA 35 Ca -0.02 -0.21 0.00 0.00 0.00 0.00 0.00 51.96 51.73 2k1m s ALA 35 Cb -0.08 -2.41 0.00 0.00 0.00 0.00 0.00 23.12 20.63 2k1m s ALA 35 CO 0.00 0.48 0.00 0.41 0.00 0.00 0.00 175.76 176.66 2k1m n GLY 36 N 1.62 2.99 3.81 0.00 0.00 -1.26 -5.04 105.19 107.32 2k1m n GLY 36 Ca -0.12 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.57 2k1m n GLY 36 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2k1m s VAL 37 N -2.23 4.05 0.29 1.61 0.11 -1.26 -5.06 120.40 117.92 2k1m s VAL 37 Ca 0.00 1.08 -0.02 0.00 -2.93 0.00 0.00 61.98 60.11 2k1m s VAL 37 Cb 0.00 -3.51 -0.04 0.00 -1.53 0.00 0.00 36.38 31.30 2k1m s VAL 37 CO 0.00 -0.47 0.51 -1.59 -3.33 0.00 0.00 175.10 170.22 2k1m s LYS 38 N -3.77 3.54 -0.18 1.54 -2.85 -1.26 -5.02 119.74 111.74 2k1m s LYS 38 Ca 0.63 -0.22 -0.01 0.00 -1.00 0.00 0.00 55.97 55.37 2k1m s LYS 38 Cb -0.14 -2.70 0.05 0.00 -2.06 0.00 0.00 37.83 32.98 2k1m s LYS 38 CO 0.29 0.23 -0.03 0.08 0.10 0.00 0.00 175.35 176.02 2k1m s VAL 39 N -2.13 1.03 0.20 1.79 1.01 -1.26 -3.63 120.40 117.41 2k1m s VAL 39 Ca 0.41 -0.71 -0.15 0.00 0.00 0.00 0.00 61.98 61.53 2k1m s VAL 39 Cb -0.10 -1.30 -0.08 0.00 0.00 0.00 0.00 36.38 34.90 2k1m s VAL 39 CO 0.32 0.00 0.61 0.00 0.00 0.00 0.00 175.10 176.04 2k1m s ARG 40 N 1.65 4.02 0.17 2.72 1.04 0.10 -4.96 118.95 123.70 2k1m s ARG 40 Ca -0.01 0.57 0.11 0.00 -1.04 0.00 0.00 55.73 55.35 2k1m s ARG 40 Cb -0.16 -2.82 -0.04 0.00 -2.04 0.00 0.00 34.95 29.89 2k1m s ARG 40 CO -0.07 0.40 -0.23 -1.58 -0.04 0.00 0.00 175.30 173.77 2k1m s TRP 41 N -1.59 2.17 -0.13 5.89 0.52 -1.26 -1.09 118.94 123.44 2k1m s TRP 41 Ca 0.42 -0.39 -0.20 0.00 0.02 0.00 0.00 56.10 55.95 2k1m s TRP 41 Cb -0.14 -1.09 0.05 0.00 -1.15 0.00 0.00 33.47 31.14 2k1m s TRP 41 CO 0.20 0.43 0.51 -1.14 0.02 0.00 0.00 176.95 176.97 2k1m s GLN 42 N -2.58 0.72 0.49 4.98 0.74 0.99 -0.07 119.66 124.93 2k1m s GLN 42 Ca 0.18 0.44 0.07 0.00 0.05 0.00 0.00 55.36 56.10 2k1m s GLN 42 Cb -0.08 0.34 0.01 0.00 1.10 0.00 0.00 33.01 34.39 2k1m s GLN 42 CO 0.08 -0.15 0.40 0.50 -0.55 0.00 0.00 175.29 175.58 2k1m s ARG 43 N -0.36 2.35 -1.05 1.67 3.52 0.27 -0.98 118.95 124.37 2k1m s ARG 43 Ca -0.05 -1.81 -0.24 0.00 -0.13 0.00 0.00 55.73 53.50 2k1m s ARG 43 Cb -0.03 -2.22 -0.07 0.00 -1.56 0.00 0.00 34.95 31.07 2k1m s ARG 43 CO 0.03 -0.45 1.94 0.20 -0.81 0.00 0.00 175.30 176.22 2k1m s GLY 44 N -4.23 0.17 0.00 8.12 0.00 -1.22 -3.02 107.32 107.15 2k1m s GLY 44 Ca 0.42 -1.84 0.00 0.00 0.00 0.00 0.00 44.72 43.30 2k1m s GLY 44 CO 0.25 3.52 0.00 0.61 0.00 0.00 0.00 173.10 177.48 2k1m n GLY 45 N 6.32 3.87 3.21 0.20 0.00 -1.26 -5.01 105.19 112.52 2k1m n GLY 45 Ca 0.43 -0.61 -0.09 0.00 0.00 0.00 0.00 46.02 45.75 2k1m n GLY 45 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2k1m s SER 46 N 0.00 0.19 0.71 1.61 0.01 -1.17 -5.16 113.70 109.90 2k1m s SER 46 Ca 0.00 -0.86 -0.11 0.00 1.31 0.00 0.00 55.95 56.28 2k1m s SER 46 Cb 0.00 0.33 0.02 0.00 0.21 0.00 0.00 66.02 66.59 2k1m s SER 46 CO 0.00 -0.75 1.08 1.51 0.41 0.00 0.00 173.24 175.48 2k1m s ASP 47 N -2.93 5.05 0.05 2.44 -4.77 -1.26 -0.56 116.67 114.68 2k1m s ASP 47 Ca 0.12 1.74 0.06 0.00 -3.30 0.00 0.00 52.55 51.17 2k1m s ASP 47 Cb 0.05 -2.51 -0.03 0.00 -1.09 0.00 0.00 42.92 39.34 2k1m s ASP 47 CO -0.06 -1.67 -0.14 -0.63 0.70 0.00 0.00 175.17 173.38 2k1m s ILE 48 N -2.88 3.12 0.18 2.11 1.01 0.90 -4.65 121.20 120.99 2k1m s ILE 48 Ca 0.60 -1.12 -0.22 0.00 0.00 0.00 0.00 60.65 59.92 2k1m s ILE 48 Cb -0.16 -2.36 0.06 0.00 0.01 0.00 0.00 42.46 40.01 2k1m s ILE 48 CO 0.53 0.29 0.61 -0.55 0.00 0.00 0.00 174.94 175.82 2k1m s SER 49 N -1.62 -0.48 -0.78 3.58 0.15 -1.26 -3.99 113.70 109.31 2k1m s SER 49 Ca 0.17 -0.16 -0.26 0.00 0.70 0.00 0.00 55.95 56.40 2k1m s SER 49 Cb -0.11 0.62 -0.09 0.00 -1.71 0.00 0.00 66.02 64.73 2k1m s SER 49 CO 0.08 -1.04 2.23 0.00 1.20 0.00 0.00 173.24 175.71 2k1m s ALA 50 N -3.79 1.19 0.26 5.45 0.00 -1.26 -4.45 121.76 119.17 2k1m s ALA 50 Ca 0.04 -0.91 -0.12 0.00 0.00 0.00 0.00 51.96 50.97 2k1m s ALA 50 Cb -0.02 -4.53 0.05 0.00 0.00 0.00 0.00 23.12 18.62 2k1m s ALA 50 CO -0.08 -5.28 0.60 -1.13 0.00 0.00 0.00 175.76 169.87 2k1m n SER 51 N 16.54 -1.62 -4.55 0.00 3.41 -1.26 -4.90 113.62 121.24 2k1m n SER 51 Ca 0.42 -2.08 -0.41 0.00 -0.26 0.00 0.00 58.87 56.53 2k1m n SER 51 Cb 0.46 2.68 0.02 0.00 -0.26 0.00 0.00 64.21 67.11 2k1m n SER 51 CO 0.00 0.00 0.00 -3.20 -0.16 0.00 0.00 175.04 171.68 2k1m n ASN 52 N -1.35 0.36 0.00 4.04 2.85 -1.26 -0.78 115.26 119.13 2k1m n ASN 52 Ca -0.06 0.95 0.00 0.00 -0.11 0.00 0.00 54.58 55.37 2k1m n ASN 52 Cb 0.43 -1.27 0.00 0.00 1.24 0.00 0.00 39.78 40.19 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 0.17 -0.02 -3.73 1.20 4.81 -1.26 -4.92 118.16 114.41 2k1m n LYS 53 Ca 0.11 0.01 -0.12 0.00 -0.87 0.00 0.00 58.31 57.43 2k1m n LYS 53 Cb 0.40 -3.13 -0.01 0.00 0.02 0.00 0.00 35.03 32.32 2k1m n LYS 53 CO 0.00 0.00 0.00 0.66 1.17 0.00 0.00 177.40 179.23 2k1m n TYR 54 N -2.03 -1.69 -3.32 5.64 4.01 0.04 -4.29 117.16 115.53 2k1m n TYR 54 Ca 0.00 -2.03 0.03 0.00 -0.16 0.00 0.00 57.90 55.73 2k1m n TYR 54 Cb 0.01 0.63 -0.03 0.00 -0.31 0.00 0.00 39.34 39.64 2k1m n TYR 54 CO 0.00 0.00 0.00 0.20 -0.46 0.00 0.00 176.86 176.60 2k1m s GLY 55 N -2.99 -0.23 -0.15 2.72 0.00 -0.79 -4.15 107.32 101.74 2k1m s GLY 55 Ca 0.23 2.97 -0.02 0.00 0.00 0.00 0.00 44.72 47.90 2k1m s GLY 55 CO 0.17 3.38 -0.08 1.08 0.00 0.00 0.00 173.10 177.65 2k1m s LEU 56 N 2.55 2.98 -0.26 0.66 1.43 -1.26 -0.06 118.68 124.72 2k1m s LEU 56 Ca -0.01 -0.24 -0.02 0.00 -1.03 0.00 0.00 54.13 52.83 2k1m s LEU 56 Cb -0.07 -1.70 0.08 0.00 0.03 0.00 0.00 46.19 44.53 2k1m s LEU 56 CO -0.16 0.15 0.07 0.00 0.23 0.00 0.00 176.35 176.64 2k1m s ALA 57 N 0.45 1.23 0.05 4.21 0.00 -0.47 -4.87 121.76 122.36 2k1m s ALA 57 Ca -0.06 -1.23 -0.14 0.00 0.00 0.00 0.00 51.96 50.52 2k1m s ALA 57 Cb -0.15 -1.42 -0.06 0.00 0.00 0.00 0.00 23.12 21.49 2k1m s ALA 57 CO 0.04 -1.47 0.45 -0.08 0.00 0.00 0.00 175.76 174.70 2k1m s THR 58 N 1.76 4.98 -0.42 0.00 -1.32 -1.26 -1.86 115.64 117.51 2k1m s THR 58 Ca 0.05 0.81 0.04 0.00 -1.21 0.00 0.00 61.69 61.38 2k1m s THR 58 Cb -0.17 -3.73 0.17 0.00 -1.51 0.00 0.00 72.50 67.26 2k1m s THR 58 CO -0.20 0.47 0.33 -1.61 -2.21 0.00 0.00 174.62 171.40 2k1m s GLU 59 N -1.38 0.97 5.16 7.08 2.02 -0.19 -5.00 118.70 127.35 2k1m s GLU 59 Ca 0.28 -2.09 0.00 0.00 0.02 0.00 0.00 54.97 53.18 2k1m s GLU 59 Cb -0.16 -1.56 0.00 0.00 0.10 0.00 0.00 34.13 32.51 2k1m s GLU 59 CO 0.16 -1.35 0.00 0.41 0.02 0.00 0.00 175.26 174.49 2k1m n GLY 60 N 2.95 1.71 0.84 -1.39 0.00 -1.26 -2.72 105.19 105.32 2k1m n GLY 60 Ca 0.26 -0.10 0.07 0.00 0.00 0.00 0.00 46.02 46.26 2k1m n GLY 60 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2k1m n THR 61 N 0.00 1.58 -3.92 2.61 -2.24 -1.26 -4.37 114.28 106.68 2k1m n THR 61 Ca 0.00 -1.36 -0.29 0.00 -2.27 0.00 0.00 64.05 60.13 2k1m n THR 61 Cb 0.00 0.17 -0.16 0.00 -2.10 0.00 0.00 70.33 68.24 2k1m n THR 61 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 2k1m s ARG 62 N -1.79 1.58 -0.08 -0.78 3.00 -1.10 -1.00 118.95 118.79 2k1m s ARG 62 Ca 0.33 -0.66 -0.06 0.00 -1.00 0.00 0.00 55.73 54.35 2k1m s ARG 62 Cb 0.23 -2.20 -0.04 0.00 0.00 0.00 0.00 34.95 32.94 2k1m s ARG 62 CO 0.14 -0.46 0.16 -1.01 0.00 0.00 0.00 175.30 174.13 2k1m s HIS 63 N 1.55 3.58 -0.12 5.12 3.76 0.95 -1.03 115.29 129.11 2k1m s HIS 63 Ca -0.01 0.48 0.00 0.00 -0.15 0.00 0.00 55.06 55.38 2k1m s HIS 63 Cb -0.16 -1.91 0.02 0.00 1.11 0.00 0.00 32.58 31.65 2k1m s HIS 63 CO -0.08 0.70 -0.10 0.99 -0.85 0.00 0.00 174.74 175.41 2k1m s THR 64 N -1.14 1.17 -0.33 1.30 2.01 -0.78 -0.32 115.64 117.55 2k1m s THR 64 Ca 0.20 -0.39 -0.09 0.00 0.31 0.00 0.00 61.69 61.71 2k1m s THR 64 Cb -0.12 -1.15 0.01 0.00 0.01 0.00 0.00 72.50 71.25 2k1m s THR 64 CO 0.10 0.39 0.15 -0.22 -0.69 0.00 0.00 174.62 174.34 2k1m s LEU 65 N 1.53 4.29 -0.13 4.42 2.96 -0.48 -1.36 118.68 129.90 2k1m s LEU 65 Ca 0.03 -0.81 -0.10 0.00 -0.22 0.00 0.00 54.13 53.02 2k1m s LEU 65 Cb -0.13 -1.96 -0.05 0.00 0.50 0.00 0.00 46.19 44.55 2k1m s LEU 65 CO -0.07 -0.28 0.21 -0.89 -1.32 0.00 0.00 176.35 174.00 2k1m s THR 66 N 1.54 5.37 -0.20 3.68 2.01 0.91 -1.28 115.64 127.67 2k1m s THR 66 Ca 0.02 0.38 -0.05 0.00 0.31 0.00 0.00 61.69 62.36 2k1m s THR 66 Cb -0.18 -3.52 0.07 0.00 0.01 0.00 0.00 72.50 68.88 2k1m s THR 66 CO 0.05 0.52 0.10 -0.69 -0.69 0.00 0.00 174.62 173.91 2k1m s VAL 67 N -0.42 -0.06 -0.13 3.82 1.01 0.55 -1.88 120.40 123.30 2k1m s VAL 67 Ca 0.15 -0.30 0.18 0.00 0.00 0.00 0.00 61.98 62.01 2k1m s VAL 67 Cb -0.13 -0.68 -0.17 0.00 0.00 0.00 0.00 36.38 35.40 2k1m s VAL 67 CO 0.04 -0.37 0.67 0.54 0.00 0.00 0.00 175.10 175.98 2k1m n ARG 68 N 5.26 0.64 0.00 2.72 1.74 -1.26 -1.35 116.66 124.41 2k1m n ARG 68 Ca -0.07 0.11 0.08 0.00 -0.77 0.00 0.00 57.85 57.19 2k1m n ARG 68 Cb 0.47 -1.72 0.36 0.00 -1.02 0.00 0.00 32.46 30.56 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 -2.74 0.08 -1.59 5.56 4.07 -1.26 -4.56 120.64 120.20 2k1m n GLU 69 Ca -0.11 0.20 -0.46 0.00 -0.06 0.00 0.00 57.16 56.72 2k1m n GLU 69 Cb 0.81 -1.50 -0.03 0.00 -0.06 0.00 0.00 31.44 30.67 2k1m n GLU 69 CO 0.00 0.00 0.00 1.55 -0.06 0.00 0.00 177.13 178.62 2k1m n VAL 70 N -1.43 1.50 -2.44 6.31 3.14 -1.25 -4.80 118.33 119.35 2k1m n VAL 70 Ca 0.05 -0.37 0.00 0.00 -2.96 0.00 0.00 64.34 61.06 2k1m n VAL 70 Cb 0.17 -0.98 0.00 0.00 -1.06 0.00 0.00 33.84 31.97 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 1.61 2.51 0.17 7.55 0.00 -1.26 -1.57 105.19 114.19 2k1m n GLY 71 Ca 0.12 -0.84 0.13 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.34 132.00 129.48 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 -1.86 3.44 0.54 -0.56 0.00 -1.26 -3.73 120.51 117.09 2k1m n ALA 73 Ca 0.02 -0.34 0.10 0.00 0.00 0.00 0.00 53.44 53.21 2k1m n ALA 73 Cb 0.24 -1.10 0.13 0.00 0.00 0.00 0.00 19.45 18.72 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 -1.67 2.88 -4.56 0.00 9.92 -0.89 -4.89 116.55 117.34 2k1m n ASP 74 Ca 0.05 -1.86 -0.20 0.00 -0.53 0.00 0.00 54.79 52.25 2k1m n ASP 74 Cb 0.37 -0.10 -0.06 0.00 -0.64 0.00 0.00 41.12 40.68 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 -1.48 2.04 0.00 -1.24 -0.44 -1.18 -4.58 119.66 112.78 2k1m s GLN 75 Ca 0.27 0.06 0.00 0.00 -2.50 0.00 0.00 55.36 53.19 2k1m s GLN 75 Cb 0.18 -4.93 0.00 0.00 -1.64 0.00 0.00 33.01 26.62 2k1m s GLN 75 CO 0.25 -4.00 0.00 0.41 0.50 0.00 0.00 175.29 172.45 2k1m n GLY 76 N 6.78 2.42 3.36 2.59 0.00 -1.24 -5.06 105.19 114.05 2k1m n GLY 76 Ca 0.44 0.03 -0.18 0.00 0.00 0.00 0.00 46.02 46.30 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 1.66 1.96 -0.04 1.61 1.04 -1.26 -3.29 113.70 115.38 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 0.89 -0.06 5.02 1.51 0.10 -3.38 117.35 118.04 2k1m s TYR 78 Ca 0.32 -0.26 0.05 0.00 -1.01 0.00 0.00 57.07 56.17 2k1m s TYR 78 Cb 0.06 -0.71 -0.02 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 0.62 2.39 -0.14 3.71 0.00 -0.15 -0.48 121.76 127.72 2k1m s ALA 79 Ca -0.09 -1.02 -0.06 0.00 0.00 0.00 0.00 51.96 50.79 2k1m s ALA 79 Cb -0.13 -0.83 0.06 0.00 0.00 0.00 0.00 23.12 22.23 2k1m s ALA 79 CO 0.01 0.46 0.30 0.54 0.00 0.00 0.00 175.76 177.07 2k1m s VAL 80 N -0.36 -0.30 0.06 0.00 0.11 0.84 -0.00 120.40 120.75 2k1m s VAL 80 Ca 0.03 0.21 0.07 0.00 -2.93 0.00 0.00 61.98 59.36 2k1m s VAL 80 Cb -0.12 -0.48 -0.03 0.00 -1.53 0.00 0.00 36.38 34.21 2k1m s VAL 80 CO 0.02 0.09 -0.18 -0.63 -3.33 0.00 0.00 175.10 171.07 2k1m s ILE 81 N 2.01 2.81 -0.58 7.04 1.01 -0.25 -0.82 121.20 132.41 2k1m s ILE 81 Ca -0.03 -1.25 0.05 0.00 0.00 0.00 0.00 60.65 59.42 2k1m s ILE 81 Cb -0.11 -2.20 0.19 0.00 0.01 0.00 0.00 42.46 40.35 2k1m s ILE 81 CO -0.10 0.29 0.50 0.00 0.00 0.00 0.00 174.94 175.63 2k1m n ALA 82 N 1.39 3.28 0.00 9.38 0.00 -0.46 0.01 120.51 134.11 2k1m n ALA 82 Ca -0.16 -4.06 0.00 0.00 0.00 0.00 0.00 53.44 49.22 2k1m n ALA 82 Cb 0.52 -0.91 0.00 0.00 0.00 0.00 0.00 19.45 19.07 2k1m n ALA 82 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k1m n GLY 83 N 1.92 2.31 0.94 0.00 0.00 -1.24 -3.80 105.19 105.32 2k1m n GLY 83 Ca 0.25 -0.11 -0.01 0.00 0.00 0.00 0.00 46.02 46.15 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 4.63 0.18 -4.73 1.61 7.64 -1.26 -5.03 113.62 116.66 2k1m n SER 84 Ca 0.00 0.01 -0.42 0.00 1.01 0.00 0.00 58.87 59.47 2k1m n SER 84 Cb 0.00 -0.03 -0.03 0.00 -1.01 0.00 0.00 64.21 63.14 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 -5.06 6.69 -0.17 6.43 0.15 -1.25 -5.01 113.70 115.48 2k1m s SER 85 Ca -0.01 2.56 0.00 0.00 0.70 0.00 0.00 55.95 59.20 2k1m s SER 85 Cb 0.01 -2.61 0.01 0.00 -1.71 0.00 0.00 66.02 61.72 2k1m s SER 85 CO 0.02 -0.71 -0.16 -0.54 1.20 0.00 0.00 173.24 173.04 2k1m s LYS 86 N 0.39 3.13 0.05 5.44 1.02 -1.26 -1.35 119.74 127.16 2k1m s LYS 86 Ca 0.63 -0.77 0.06 0.00 0.02 0.00 0.00 55.97 55.91 2k1m s LYS 86 Cb -0.41 -2.64 -0.02 0.00 -0.52 0.00 0.00 37.83 34.24 2k1m s LYS 86 CO 0.37 -0.10 -0.16 0.08 -0.92 0.00 0.00 175.35 174.61 2k1m s VAL 87 N 1.09 1.31 0.00 3.17 1.01 -0.00 -5.01 120.40 121.98 2k1m s VAL 87 Ca -0.00 -1.13 0.01 0.00 0.00 0.00 0.00 61.98 60.85 2k1m s VAL 87 Cb -0.14 -1.18 -0.01 0.00 0.00 0.00 0.00 36.38 35.05 2k1m s VAL 87 CO -0.05 0.03 -0.02 -1.59 0.00 0.00 0.00 175.10 173.46 2k1m s LYS 88 N -1.28 0.18 0.37 2.72 -2.85 -1.26 -0.11 119.74 117.50 2k1m s LYS 88 Ca 0.03 -0.18 0.05 0.00 -1.00 0.00 0.00 55.97 54.87 2k1m s LYS 88 Cb -0.08 -0.10 -0.07 0.00 -2.06 0.00 0.00 37.83 35.52 2k1m s LYS 88 CO 0.02 0.02 0.04 -0.59 0.10 0.00 0.00 175.35 174.94 2k1m s PHE 89 N -0.34 2.14 0.11 1.78 -0.71 0.37 -4.96 117.98 116.38 2k1m s PHE 89 Ca -0.03 -0.88 -0.02 0.00 -1.04 0.00 0.00 56.93 54.96 2k1m s PHE 89 Cb -0.03 -1.46 -0.05 0.00 -1.21 0.00 0.00 43.02 40.28 2k1m s PHE 89 CO -0.00 0.15 0.30 0.34 -1.34 0.00 0.00 175.22 174.67 2k1m s ASP 90 N -3.59 6.43 -0.30 1.98 2.15 -1.26 0.02 116.67 122.09 2k1m s ASP 90 Ca 0.34 0.44 0.03 0.00 0.43 0.00 0.00 52.55 53.79 2k1m s ASP 90 Cb 0.09 -2.03 0.08 0.00 -0.30 0.00 0.00 42.92 40.76 2k1m s ASP 90 CO 0.16 0.10 -0.01 -0.22 -0.17 0.00 0.00 175.17 175.03 2k1m s LEU 91 N -2.63 3.97 0.18 -1.34 2.96 -1.21 -3.63 118.68 116.98 2k1m s LEU 91 Ca 0.38 -1.79 -0.16 0.00 -0.22 0.00 0.00 54.13 52.34 2k1m s LEU 91 Cb -0.12 -1.51 -0.07 0.00 0.50 0.00 0.00 46.19 44.99 2k1m s LEU 91 CO 0.26 -0.31 0.62 -0.54 -1.32 0.00 0.00 176.35 175.06 2k1m s LYS 92 N 1.06 4.07 -0.03 1.98 1.02 -0.93 -3.71 119.74 123.19 2k1m s LYS 92 Ca 0.03 0.62 0.07 0.00 0.02 0.00 0.00 55.97 56.72 2k1m s LYS 92 Cb -0.19 -2.88 -0.02 0.00 -0.52 0.00 0.00 37.83 34.22 2k1m s LYS 92 CO -0.08 0.43 -0.25 0.08 -0.92 0.00 0.00 175.35 174.61 2k1m s VAL 93 N -1.52 2.00 0.09 3.17 1.01 -1.26 -2.15 120.40 121.74 2k1m s VAL 93 Ca 0.41 -1.07 0.01 0.00 0.00 0.00 0.00 61.98 61.33 2k1m s VAL 93 Cb -0.15 -1.67 -0.04 0.00 0.00 0.00 0.00 36.38 34.51 2k1m s VAL 93 CO 0.20 0.56 0.20 -0.63 0.00 0.00 0.00 175.10 175.43 2k1m s ILE 94 N -0.42 5.20 0.00 2.22 1.01 -0.43 -4.89 121.20 123.89 2k1m s ILE 94 Ca 0.05 -0.55 0.00 0.00 0.00 0.00 0.00 60.65 60.15 2k1m s ILE 94 Cb -0.11 -3.57 0.00 0.00 0.01 0.00 0.00 42.46 38.79 2k1m s ILE 94 CO 0.01 0.08 0.25 1.21 0.00 0.00 0.00 174.94 176.49