#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cr4 s SER 2 N 0.00 6.84 -0.91 1.61 0.15 -1.26 -5.02 113.70 115.11 2cr4 s SER 2 Ca 0.00 1.00 -0.22 0.00 0.70 0.00 0.00 55.95 57.42 2cr4 s SER 2 Cb 0.00 -2.31 0.07 0.00 -1.71 0.00 0.00 66.02 62.07 2cr4 s SER 2 CO 0.00 0.11 1.28 -0.94 1.20 0.00 0.00 173.24 174.89 2cr4 s SER 3 N -0.09 6.45 -0.14 5.45 1.04 -1.26 -4.61 113.70 120.54 2cr4 s SER 3 Ca 0.28 -1.44 -0.10 0.00 0.48 0.00 0.00 55.95 55.17 2cr4 s SER 3 Cb -0.17 -2.50 0.04 0.00 0.10 0.00 0.00 66.02 63.49 2cr4 s SER 3 CO 0.14 -1.42 0.19 0.61 0.98 0.00 0.00 173.24 173.75 2cr4 n GLY 4 N 6.09 -4.92 0.08 7.32 0.00 -1.26 -4.98 105.19 107.53 2cr4 n GLY 4 Ca 0.22 1.33 -0.16 0.00 0.00 0.00 0.00 46.02 47.40 2cr4 n GLY 4 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 2cr4 h SER 5 N 3.34 0.08 -1.67 1.61 0.87 -2.03 -3.47 113.55 112.28 2cr4 h SER 5 Ca -0.44 -0.91 -0.46 0.00 -1.23 0.00 0.00 61.79 58.75 2cr4 h SER 5 Cb 0.99 -0.03 0.24 0.00 -0.44 0.00 0.00 62.40 63.17 2cr4 h SER 5 CO 0.01 1.16 -1.83 -0.24 -0.53 0.00 0.00 176.83 175.39 2cr4 n SER 6 N -4.49 -2.67 -3.64 6.23 2.88 -1.26 -5.03 113.62 105.64 2cr4 n SER 6 Ca -0.15 -0.08 -0.08 0.00 -1.33 0.00 0.00 58.87 57.23 2cr4 n SER 6 Cb 0.58 -0.73 -0.07 0.00 -0.75 0.00 0.00 64.21 63.24 2cr4 n SER 6 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 2cr4 s GLY 7 N -1.44 -0.06 -0.09 0.46 0.00 -1.26 -5.16 107.32 99.76 2cr4 s GLY 7 Ca 0.46 2.80 -0.00 0.00 0.00 0.00 0.00 44.72 47.98 2cr4 s GLY 7 CO 0.65 1.81 -0.07 -0.54 0.00 0.00 0.00 173.10 174.95 2cr4 s GLU 8 N 0.12 2.99 -0.82 2.90 2.02 -1.26 -5.04 118.70 119.62 2cr4 s GLU 8 Ca 0.04 -0.55 0.01 0.00 0.02 0.00 0.00 54.97 54.49 2cr4 s GLU 8 Cb -0.05 -2.66 0.34 0.00 0.10 0.00 0.00 34.13 31.85 2cr4 s GLU 8 CO -0.08 0.54 1.50 -3.47 0.02 0.00 0.00 175.26 173.78 2cr4 n ASP 9 N 2.59 6.22 -2.05 -0.19 -0.08 -1.26 -4.81 116.55 116.96 2cr4 n ASP 9 Ca -0.18 -3.70 -0.22 0.00 -1.51 0.00 0.00 54.79 49.17 2cr4 n ASP 9 Cb 0.53 -0.91 0.04 0.00 2.34 0.00 0.00 41.12 43.13 2cr4 n ASP 9 CO 0.00 0.00 0.00 -1.22 0.12 0.00 0.00 177.20 176.10 2cr4 n TYR 10 N -0.19 2.02 0.08 -0.67 4.01 -1.26 -4.30 117.16 116.84 2cr4 n TYR 10 Ca 0.42 -2.26 0.01 0.00 -0.16 0.00 0.00 57.90 55.90 2cr4 n TYR 10 Cb 0.33 -1.12 -0.04 0.00 -0.31 0.00 0.00 39.34 38.20 2cr4 n TYR 10 CO 0.00 0.00 0.00 1.05 -0.46 0.00 0.00 176.86 177.45 2cr4 h GLU 11 N 1.71 0.00 0.00 -0.72 4.11 -2.04 -3.25 114.58 114.39 2cr4 h GLU 11 Ca 0.38 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.81 2cr4 h GLU 11 Cb 0.86 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.11 2cr4 h GLU 11 CO 1.00 0.40 0.00 1.63 0.07 0.00 0.00 179.01 182.11 2cr4 n LYS 12 N -3.04 0.78 -1.81 1.06 4.76 -1.26 -4.85 118.16 113.79 2cr4 n LYS 12 Ca -0.04 0.00 -0.38 0.00 -2.87 0.00 0.00 58.31 55.02 2cr4 n LYS 12 Cb 0.79 -1.50 0.04 0.00 -1.84 0.00 0.00 35.03 32.53 2cr4 n LYS 12 CO 0.00 0.00 0.00 0.14 -1.37 0.00 0.00 177.40 176.17 2cr4 s VAL 13 N -2.04 2.13 -0.02 -0.18 -7.23 -1.23 -4.96 120.40 106.87 2cr4 s VAL 13 Ca 0.38 0.10 -0.25 0.00 -1.81 0.00 0.00 61.98 60.40 2cr4 s VAL 13 Cb 0.18 -3.05 -0.19 0.00 0.56 0.00 0.00 36.38 33.88 2cr4 s VAL 13 CO 0.30 -0.00 1.19 1.55 -0.31 0.00 0.00 175.10 177.83 2cr4 h PRO 14 N 1.41 -0.11 -3.71 4.82 0.13 -1.93 -3.41 132.00 129.19 2cr4 h PRO 14 Ca -0.51 0.01 -0.62 0.00 -0.87 0.00 0.00 66.00 64.01 2cr4 h PRO 14 Cb 1.30 0.03 -0.40 0.00 0.13 0.00 0.00 31.00 32.05 2cr4 h PRO 14 CO 0.57 0.33 -0.72 -0.51 -0.23 0.00 0.00 178.00 177.44 2cr4 s LEU 15 N -9.24 3.34 0.30 1.56 2.01 -1.26 -4.89 118.68 110.50 2cr4 s LEU 15 Ca -0.15 -2.21 -0.29 0.00 0.01 0.00 0.00 54.13 51.49 2cr4 s LEU 15 Cb 0.02 -1.22 -0.10 0.00 0.01 0.00 0.00 46.19 44.89 2cr4 s LEU 15 CO 0.61 -0.34 1.24 -2.16 1.01 0.00 0.00 176.35 176.71 2cr4 s PRO 16 N 0.85 4.46 0.25 1.29 0.04 -1.26 -4.89 135.00 135.73 2cr4 s PRO 16 Ca 0.13 2.06 0.15 0.00 0.04 0.00 0.00 61.00 63.38 2cr4 s PRO 16 Cb -0.21 -3.13 0.84 0.00 0.04 0.00 0.00 34.50 32.05 2cr4 s PRO 16 CO -0.11 -0.06 1.45 0.27 0.04 0.00 0.00 177.00 178.59 2cr4 n ASN 17 N 1.17 0.40 -0.06 6.66 0.23 -1.26 -2.02 115.26 120.38 2cr4 n ASN 17 Ca 0.00 0.67 -0.10 0.00 -0.53 0.00 0.00 54.58 54.62 2cr4 n ASN 17 Cb 0.43 -0.71 -0.03 0.00 -2.08 0.00 0.00 39.78 37.39 2cr4 n ASN 17 CO 0.00 0.00 0.00 0.77 -0.93 0.00 0.00 177.26 177.10 2cr4 h SER 18 N 0.00 0.27 -0.24 0.53 4.64 -1.90 -2.38 113.55 114.48 2cr4 h SER 18 Ca 0.00 -0.01 -0.03 0.00 -0.47 0.00 0.00 61.79 61.28 2cr4 h SER 18 Cb 0.09 -0.07 -0.02 0.00 -0.31 0.00 0.00 62.40 62.09 2cr4 h SER 18 CO 0.00 0.20 0.06 -0.37 -0.87 0.00 0.00 176.83 175.85 2cr4 h VAL 19 N 0.32 1.17 -2.01 0.95 -1.51 -1.13 -3.40 116.25 110.65 2cr4 h VAL 19 Ca 0.09 -0.61 -0.50 0.00 -1.23 0.00 0.00 66.70 64.44 2cr4 h VAL 19 Cb -0.04 0.86 -0.05 0.00 -2.13 0.00 0.00 31.29 29.93 2cr4 h VAL 19 CO -0.02 0.21 1.22 -0.36 -1.23 0.00 0.00 177.57 177.40 2cr4 s PHE 20 N -5.08 1.91 0.21 5.19 0.40 -0.90 -2.10 117.98 117.61 2cr4 s PHE 20 Ca -0.07 0.44 -0.09 0.00 -0.60 0.00 0.00 56.93 56.60 2cr4 s PHE 20 Cb 0.16 -4.29 -0.07 0.00 0.51 0.00 0.00 43.02 39.33 2cr4 s PHE 20 CO 0.75 -2.19 0.51 0.54 0.70 0.00 0.00 175.22 175.54 2cr4 s VAL 21 N 7.86 4.97 -0.21 -0.44 0.11 -0.78 -4.96 120.40 126.96 2cr4 s VAL 21 Ca 0.56 0.40 0.02 0.00 -2.93 0.00 0.00 61.98 60.03 2cr4 s VAL 21 Cb -0.10 -3.62 0.29 0.00 -1.53 0.00 0.00 36.38 31.42 2cr4 s VAL 21 CO 0.16 -0.03 1.47 -3.20 -3.33 0.00 0.00 175.10 170.17 2cr4 n ASN 22 N -0.04 3.63 -4.65 3.54 5.15 -1.26 -4.29 115.26 117.35 2cr4 n ASN 22 Ca -0.00 -2.75 -0.29 0.00 -0.60 0.00 0.00 54.58 50.93 2cr4 n ASN 22 Cb 0.52 -0.69 -0.09 0.00 -0.53 0.00 0.00 39.78 39.00 2cr4 n ASN 22 CO 0.00 0.00 0.00 0.28 1.40 0.00 0.00 177.26 178.94 2cr4 s THR 23 N -1.55 3.73 -0.17 -0.44 -1.32 -1.26 -5.00 115.64 109.64 2cr4 s THR 23 Ca 0.26 -1.19 0.14 0.00 -1.21 0.00 0.00 61.69 59.69 2cr4 s THR 23 Cb 0.22 -2.79 0.40 0.00 -1.51 0.00 0.00 72.50 68.82 2cr4 s THR 23 CO 0.04 0.06 1.20 0.35 -2.21 0.00 0.00 174.62 174.07 2cr4 n THR 24 N 0.45 1.80 -4.07 5.08 -2.24 -1.26 -1.73 114.28 112.31 2cr4 n THR 24 Ca -0.11 -2.76 -0.14 0.00 -2.27 0.00 0.00 64.05 58.77 2cr4 n THR 24 Cb 0.53 -0.04 -0.13 0.00 -2.10 0.00 0.00 70.33 68.59 2cr4 n THR 24 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2cr4 s GLU 25 N -2.65 0.39 0.05 -0.78 2.02 -1.26 -4.84 118.70 111.62 2cr4 s GLU 25 Ca 0.36 -0.38 -0.07 0.00 0.02 0.00 0.00 54.97 54.90 2cr4 s GLU 25 Cb 0.36 -0.27 -0.30 0.00 0.10 0.00 0.00 34.13 34.02 2cr4 s GLU 25 CO -0.07 0.06 1.05 0.66 0.02 0.00 0.00 175.26 176.97 2cr4 h SER 26 N 5.42 0.53 0.00 -0.19 4.64 -1.95 -3.17 113.55 118.83 2cr4 h SER 26 Ca -0.30 -0.60 0.00 0.00 -0.47 0.00 0.00 61.79 60.42 2cr4 h SER 26 Cb 1.20 -0.17 0.00 0.00 -0.31 0.00 0.00 62.40 63.12 2cr4 h SER 26 CO 0.46 1.47 0.14 0.00 -0.87 0.00 0.00 176.83 178.03 2cr4 n GLU 28 N -2.56 0.52 -0.22 0.00 4.07 -1.22 -4.03 120.64 117.20 2cr4 n GLU 28 Ca -0.02 0.47 -0.01 0.00 -0.06 0.00 0.00 57.16 57.54 2cr4 n GLU 28 Cb 0.18 -1.65 0.06 0.00 -0.06 0.00 0.00 31.44 29.97 2cr4 n GLU 28 CO 0.00 0.00 0.00 0.28 -0.06 0.00 0.00 177.13 177.35 2cr4 h VAL 29 N -1.00 0.31 -0.86 6.31 2.07 -1.43 0.21 116.25 121.86 2cr4 h VAL 29 Ca -0.23 0.00 0.15 0.00 0.82 0.00 0.00 66.70 67.44 2cr4 h VAL 29 Cb 1.02 0.31 -0.09 0.00 -1.52 0.00 0.00 31.29 31.01 2cr4 h VAL 29 CO -0.14 0.00 0.45 -0.08 0.02 0.00 0.00 177.57 177.83 2cr4 h GLU 30 N -0.03 0.63 -0.23 1.57 4.81 -1.63 -1.00 114.58 118.69 2cr4 h GLU 30 Ca 0.30 -0.04 -0.06 0.00 -0.13 0.00 0.00 59.36 59.43 2cr4 h GLU 30 Cb 0.49 -0.14 -0.01 0.00 0.63 0.00 0.00 28.75 29.73 2cr4 h GLU 30 CO -0.67 0.42 -0.10 -0.09 -0.73 0.00 0.00 179.01 177.84 2cr4 h ARG 31 N 0.65 0.47 -0.17 1.92 2.43 -0.83 -3.15 114.38 115.70 2cr4 h ARG 31 Ca 0.47 -0.20 0.05 0.00 -0.81 0.00 0.00 59.98 59.49 2cr4 h ARG 31 Cb 0.65 -0.02 -0.05 0.00 -0.42 0.00 0.00 29.97 30.13 2cr4 h ARG 31 CO -0.36 0.73 -0.16 -0.07 -1.51 0.00 0.00 179.97 178.60 2cr4 h LEU 32 N 0.18 -0.52 -0.29 3.80 3.38 0.11 0.93 115.31 122.91 2cr4 h LEU 32 Ca 0.05 0.10 0.04 0.00 0.09 0.00 0.00 57.88 58.16 2cr4 h LEU 32 Cb 0.58 0.25 -0.07 0.00 0.09 0.00 0.00 40.66 41.52 2cr4 h LEU 32 CO 0.03 -0.21 -0.47 -0.26 0.09 0.00 0.00 178.44 177.63 2cr4 h PHE 33 N -0.19 -1.42 -0.59 1.13 -1.00 -1.24 0.25 116.94 113.88 2cr4 h PHE 33 Ca 0.11 0.07 0.05 0.00 2.81 0.00 0.00 57.97 61.00 2cr4 h PHE 33 Cb 0.35 0.66 -0.03 0.00 3.61 0.00 0.00 35.95 40.53 2cr4 h PHE 33 CO -0.30 -0.42 0.39 0.87 -1.61 0.00 0.00 178.31 177.24 2cr4 h LYS 34 N -0.37 0.61 -0.75 1.51 1.57 -1.47 -1.56 116.57 116.12 2cr4 h LYS 34 Ca 0.05 -0.04 -0.04 0.00 -1.87 0.00 0.00 60.65 58.76 2cr4 h LYS 34 Cb 0.51 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.65 2cr4 h LYS 34 CO -0.47 0.40 0.32 0.00 -0.57 0.00 0.00 179.45 179.13 2cr4 h ALA 35 N 1.67 1.15 -0.39 3.86 0.00 0.15 -2.01 119.26 123.68 2cr4 h ALA 35 Ca 0.25 -0.17 -0.13 0.00 0.00 0.00 0.00 54.91 54.85 2cr4 h ALA 35 Cb 0.18 -0.30 -0.08 0.00 0.00 0.00 0.00 17.79 17.59 2cr4 h ALA 35 CO -0.07 0.62 0.17 -2.37 0.00 0.00 0.00 179.25 177.60 2cr4 n THR 36 N -4.30 1.74 -4.37 0.00 5.66 0.64 -4.88 114.28 108.78 2cr4 n THR 36 Ca 0.07 -0.83 -0.31 0.00 -3.05 0.00 0.00 64.05 59.94 2cr4 n THR 36 Cb 0.17 -0.57 -0.10 0.00 -1.55 0.00 0.00 70.33 68.27 2cr4 n THR 36 CO 0.00 0.00 0.00 -0.44 -3.05 0.00 0.00 175.07 171.58 2cr4 s SER 37 N -0.26 4.40 0.04 1.09 0.01 -0.76 -5.02 113.70 113.21 2cr4 s SER 37 Ca 0.28 -0.30 -0.20 0.00 1.31 0.00 0.00 55.95 57.04 2cr4 s SER 37 Cb 0.22 -0.90 -0.14 0.00 0.21 0.00 0.00 66.02 65.42 2cr4 s SER 37 CO 0.07 0.22 1.35 1.55 0.41 0.00 0.00 173.24 176.84 2cr4 h PRO 38 N 4.05 0.39 -1.01 12.44 0.13 -1.85 -3.17 132.00 142.98 2cr4 h PRO 38 Ca -0.48 -0.21 -0.46 0.00 -0.87 0.00 0.00 66.00 63.98 2cr4 h PRO 38 Cb 1.16 0.01 -0.26 0.00 0.13 0.00 0.00 31.00 32.04 2cr4 h PRO 38 CO 0.52 0.77 0.59 0.54 -0.23 0.00 0.00 178.00 180.18 2cr4 n ARG 39 N -4.53 2.11 -1.44 0.86 1.74 -1.26 -4.85 116.66 109.29 2cr4 n ARG 39 Ca -0.06 -2.61 -0.15 0.00 -0.77 0.00 0.00 57.85 54.26 2cr4 n ARG 39 Cb 0.37 -2.02 -0.07 0.00 -1.02 0.00 0.00 32.46 29.73 2cr4 n ARG 39 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2cr4 n GLY 40 N -0.88 1.46 3.03 -0.13 0.00 -1.20 -4.93 105.19 102.54 2cr4 n GLY 40 Ca 0.52 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.41 2cr4 n GLY 40 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2cr4 s GLU 41 N -3.29 0.19 0.89 1.61 -1.05 -1.26 -4.77 118.70 111.02 2cr4 s GLU 41 Ca 0.00 0.35 -0.11 0.00 -0.15 0.00 0.00 54.97 55.06 2cr4 s GLU 41 Cb 0.00 -0.01 0.12 0.00 -0.44 0.00 0.00 34.13 33.80 2cr4 s GLU 41 CO 0.00 -0.09 1.09 -1.25 0.95 0.00 0.00 175.26 175.96 2cr4 s PRO 42 N 0.63 1.32 -0.06 -4.83 0.04 -1.26 -4.56 135.00 126.27 2cr4 s PRO 42 Ca -0.04 0.84 -0.12 0.00 0.04 0.00 0.00 61.00 61.71 2cr4 s PRO 42 Cb -0.06 -1.81 -0.05 0.00 0.04 0.00 0.00 34.50 32.62 2cr4 s PRO 42 CO -0.03 -2.20 0.30 -0.65 0.04 0.00 0.00 177.00 174.46 2cr4 s GLN 43 N -4.94 3.80 -0.25 4.56 1.11 -1.26 -5.01 119.66 117.67 2cr4 s GLN 43 Ca 0.63 0.19 -0.40 0.00 0.01 0.00 0.00 55.36 55.79 2cr4 s GLN 43 Cb -0.18 -3.24 -0.15 0.00 -1.01 0.00 0.00 33.01 28.43 2cr4 s GLN 43 CO 0.57 0.66 1.74 -3.47 0.01 0.00 0.00 175.29 174.80 2cr4 n ASP 44 N 2.11 2.45 0.00 5.90 -0.08 -1.26 -1.04 116.55 124.62 2cr4 n ASP 44 Ca -0.16 1.07 0.00 0.00 -1.51 0.00 0.00 54.79 54.19 2cr4 n ASP 44 Cb 0.53 -1.16 0.00 0.00 2.34 0.00 0.00 41.12 42.83 2cr4 n ASP 44 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 2cr4 n GLY 45 N 4.17 1.23 3.48 0.27 0.00 -1.24 -4.67 105.19 108.43 2cr4 n GLY 45 Ca 0.26 0.00 -0.47 0.00 0.00 0.00 0.00 46.02 45.81 2cr4 n GLY 45 CO 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 173.32 173.22 2cr4 n LEU 46 N 0.00 2.19 -4.54 0.99 7.94 -0.21 -3.32 117.00 120.05 2cr4 n LEU 46 Ca 0.00 0.26 -0.25 0.00 -1.11 0.00 0.00 56.01 54.91 2cr4 n LEU 46 Cb 0.00 -1.32 -0.10 0.00 0.53 0.00 0.00 43.42 42.53 2cr4 n LEU 46 CO 0.00 -0.82 -0.41 -0.72 -1.11 0.00 0.00 177.39 174.33 2cr4 s TYR 47 N 8.15 2.41 0.18 1.96 1.13 -0.84 0.53 117.35 130.87 2cr4 s TYR 47 Ca 1.09 -0.39 -0.08 0.00 -1.41 0.00 0.00 57.07 56.28 2cr4 s TYR 47 Cb -0.73 -1.21 0.03 0.00 -1.10 0.00 0.00 41.96 38.95 2cr4 s TYR 47 CO 0.44 0.63 0.43 0.00 -2.51 0.00 0.00 175.55 174.55 2cr4 s ILE 49 N -2.49 0.01 0.48 0.00 1.01 -0.89 -1.62 121.20 117.70 2cr4 s ILE 49 Ca 0.09 -0.12 0.05 0.00 0.00 0.00 0.00 60.65 60.67 2cr4 s ILE 49 Cb -0.02 -0.57 -0.02 0.00 0.01 0.00 0.00 42.46 41.86 2cr4 s ILE 49 CO 0.05 -0.18 0.15 0.00 0.00 0.00 0.00 174.94 174.96 2cr4 s ARG 50 N 2.10 2.19 0.07 2.79 1.70 -1.25 -1.86 118.95 124.69 2cr4 s ARG 50 Ca 0.02 -2.11 -0.20 0.00 -0.47 0.00 0.00 55.73 52.98 2cr4 s ARG 50 Cb -0.15 -1.81 -0.07 0.00 -0.57 0.00 0.00 34.95 32.35 2cr4 s ARG 50 CO -0.08 -0.31 0.58 -0.80 -1.08 0.00 0.00 175.30 173.61 2cr4 s ASN 51 N -3.96 7.07 -0.14 -2.89 0.01 -0.70 -3.18 114.94 111.15 2cr4 s ASN 51 Ca 0.27 1.27 -0.11 0.00 -0.71 0.00 0.00 52.86 53.58 2cr4 s ASN 51 Cb 0.02 -2.36 -0.08 0.00 0.41 0.00 0.00 41.25 39.24 2cr4 s ASN 51 CO 0.15 0.26 0.08 -1.28 -1.51 0.00 0.00 177.10 174.81 2cr4 h SER 52 N 4.60 0.00 -4.94 -1.22 0.87 -1.71 -3.37 113.55 107.78 2cr4 h SER 52 Ca -0.49 -0.22 0.09 0.00 -1.23 0.00 0.00 61.79 59.93 2cr4 h SER 52 Cb 1.21 0.00 -0.11 0.00 -0.44 0.00 0.00 62.40 63.06 2cr4 h SER 52 CO 0.64 0.81 0.39 -0.44 -0.53 0.00 0.00 176.83 177.70 2cr4 s SER 53 N -5.91 -0.35 0.55 6.23 0.01 -1.26 -4.90 113.70 108.06 2cr4 s SER 53 Ca -0.12 -0.18 0.28 0.00 1.31 0.00 0.00 55.95 57.24 2cr4 s SER 53 Cb 0.01 0.50 1.45 0.00 0.21 0.00 0.00 66.02 68.20 2cr4 s SER 53 CO 0.27 -0.86 1.95 0.71 0.41 0.00 0.00 173.24 175.71 2cr4 h THR 54 N 2.00 0.59 0.00 1.44 1.35 -1.96 -2.96 112.91 113.37 2cr4 h THR 54 Ca -0.25 0.00 -0.41 0.00 -0.55 0.00 0.00 66.41 65.20 2cr4 h THR 54 Cb 1.26 0.66 -0.06 0.00 -1.73 0.00 0.00 68.15 68.28 2cr4 h THR 54 CO 0.30 0.00 -2.38 1.17 -0.25 0.00 0.00 175.52 174.36 2cr4 n LYS 55 N -4.17 0.53 -0.19 4.72 4.81 -1.26 -5.01 118.16 117.59 2cr4 n LYS 55 Ca 0.11 0.22 -0.12 0.00 -0.87 0.00 0.00 58.31 57.66 2cr4 n LYS 55 Cb 0.71 -1.38 0.11 0.00 0.02 0.00 0.00 35.03 34.49 2cr4 n LYS 55 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 2cr4 n SER 56 N -4.05 -2.60 0.00 3.14 2.88 -1.12 -5.06 113.62 106.81 2cr4 n SER 56 Ca -0.48 -0.34 0.00 0.00 -1.33 0.00 0.00 58.87 56.72 2cr4 n SER 56 Cb 0.85 -0.46 0.00 0.00 -0.75 0.00 0.00 64.21 63.86 2cr4 n SER 56 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr4 n GLY 57 N -1.84 3.86 3.91 0.46 0.00 -1.26 -4.47 105.19 105.84 2cr4 n GLY 57 Ca 0.05 -1.81 -0.28 0.00 0.00 0.00 0.00 46.02 43.99 2cr4 n GLY 57 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cr4 s LYS 58 N 3.18 3.60 -0.15 1.61 -0.14 -1.26 -2.02 119.74 124.57 2cr4 s LYS 58 Ca 0.00 0.07 -0.04 0.00 -1.36 0.00 0.00 55.97 54.63 2cr4 s LYS 58 Cb 0.00 -2.54 0.06 0.00 -1.68 0.00 0.00 37.83 33.67 2cr4 s LYS 58 CO 0.00 0.05 0.10 0.08 -0.76 0.00 0.00 175.35 174.83 2cr4 s VAL 59 N -2.35 -0.13 -0.16 3.17 1.01 -1.19 -0.09 120.40 120.67 2cr4 s VAL 59 Ca 0.45 -0.04 -0.29 0.00 0.00 0.00 0.00 61.98 62.11 2cr4 s VAL 59 Cb -0.10 -0.50 -0.06 0.00 0.00 0.00 0.00 36.38 35.71 2cr4 s VAL 59 CO 0.35 -0.18 2.16 -0.22 0.00 0.00 0.00 175.10 177.21 2cr4 s LEU 60 N 2.17 3.69 -0.28 3.92 2.96 0.26 -3.84 118.68 127.56 2cr4 s LEU 60 Ca 0.03 2.08 -0.10 0.00 -0.22 0.00 0.00 54.13 55.92 2cr4 s LEU 60 Cb -0.15 -3.52 -0.05 0.00 0.50 0.00 0.00 46.19 42.98 2cr4 s LEU 60 CO -0.08 -1.74 0.17 -0.69 -1.32 0.00 0.00 176.35 172.69 2cr4 s VAL 61 N 7.37 5.17 0.11 1.68 1.01 -0.64 -0.51 120.40 134.59 2cr4 s VAL 61 Ca 0.98 0.12 0.10 0.00 0.00 0.00 0.00 61.98 63.18 2cr4 s VAL 61 Cb -0.35 -3.46 -0.04 0.00 0.00 0.00 0.00 36.38 32.53 2cr4 s VAL 61 CO 0.37 0.26 -0.26 -0.69 0.00 0.00 0.00 175.10 174.78 2cr4 s VAL 62 N 1.73 2.29 -0.05 2.92 1.01 -1.16 0.15 120.40 127.29 2cr4 s VAL 62 Ca 0.07 -1.63 -0.16 0.00 0.00 0.00 0.00 61.98 60.26 2cr4 s VAL 62 Cb -0.16 -1.98 -0.05 0.00 0.00 0.00 0.00 36.38 34.19 2cr4 s VAL 62 CO 0.10 0.17 0.42 0.86 0.00 0.00 0.00 175.10 176.65 2cr4 s TRP 63 N -1.00 3.64 -0.42 5.22 -0.11 0.19 -0.86 118.94 125.60 2cr4 s TRP 63 Ca 0.14 0.94 -0.09 0.00 1.22 0.00 0.00 56.10 58.30 2cr4 s TRP 63 Cb -0.10 -2.38 0.08 0.00 -1.50 0.00 0.00 33.47 29.56 2cr4 s TRP 63 CO 0.05 0.46 0.26 -0.51 -4.62 0.00 0.00 176.95 172.59 2cr4 s ASP 64 N -0.41 5.66 0.18 5.86 1.01 0.10 -3.62 116.67 125.45 2cr4 s ASP 64 Ca 0.24 -1.50 0.01 0.00 0.71 0.00 0.00 52.55 52.01 2cr4 s ASP 64 Cb -0.16 -1.99 0.07 0.00 1.01 0.00 0.00 42.92 41.85 2cr4 s ASP 64 CO 0.12 -0.54 1.43 -0.08 0.21 0.00 0.00 175.17 176.31 2cr4 h GLU 65 N 8.42 0.29 -0.23 8.23 4.22 -1.92 1.93 114.58 135.51 2cr4 h GLU 65 Ca -0.23 -0.25 -0.14 0.00 0.08 0.00 0.00 59.36 58.82 2cr4 h GLU 65 Cb 1.08 0.06 -0.01 0.00 0.50 0.00 0.00 28.75 30.38 2cr4 h GLU 65 CO 0.76 0.92 -0.43 1.79 -2.18 0.00 0.00 179.01 179.88 2cr4 h THR 66 N 0.19 1.30 0.00 0.32 1.35 -1.96 -3.22 112.91 110.89 2cr4 h THR 66 Ca -0.03 -1.60 0.00 0.00 -0.55 0.00 0.00 66.41 64.22 2cr4 h THR 66 Cb 1.35 1.58 0.00 0.00 -1.73 0.00 0.00 68.15 69.35 2cr4 h THR 66 CO 0.12 0.51 -1.62 -1.20 -0.25 0.00 0.00 175.52 173.08 2cr4 n SER 67 N -4.02 0.67 -2.80 5.36 7.64 -1.21 -5.01 113.62 114.26 2cr4 n SER 67 Ca -0.02 -0.24 -0.16 0.00 1.01 0.00 0.00 58.87 59.46 2cr4 n SER 67 Cb 0.53 1.65 0.06 0.00 -1.01 0.00 0.00 64.21 65.44 2cr4 n SER 67 CO 0.00 0.00 0.00 -3.20 -3.01 0.00 0.00 175.04 168.83 2cr4 n ASN 68 N -1.98 -3.99 -3.73 6.43 2.85 0.65 -5.02 115.26 110.46 2cr4 n ASN 68 Ca -0.02 -0.42 -0.10 0.00 -0.11 0.00 0.00 54.58 53.93 2cr4 n ASN 68 Cb 0.45 -3.89 -0.06 0.00 1.24 0.00 0.00 39.78 37.51 2cr4 n ASN 68 CO 0.00 0.00 0.00 -1.59 -2.11 0.00 0.00 177.26 173.56 2cr4 s LYS 69 N -5.60 0.94 0.24 1.20 -2.85 -0.65 -4.96 119.74 108.06 2cr4 s LYS 69 Ca 0.27 -0.75 -0.06 0.00 -1.00 0.00 0.00 55.97 54.42 2cr4 s LYS 69 Cb -0.12 0.40 -0.06 0.00 -2.06 0.00 0.00 37.83 36.00 2cr4 s LYS 69 CO 0.54 -0.34 0.51 0.14 0.10 0.00 0.00 175.35 176.31 2cr4 s VAL 70 N -3.57 5.03 0.24 1.79 -7.23 -1.26 0.00 120.40 115.40 2cr4 s VAL 70 Ca 0.02 0.17 0.11 0.00 -1.81 0.00 0.00 61.98 60.48 2cr4 s VAL 70 Cb 0.02 -3.67 -0.05 0.00 0.56 0.00 0.00 36.38 33.24 2cr4 s VAL 70 CO -0.10 -0.16 -0.19 -0.13 -0.31 0.00 0.00 175.10 174.21 2cr4 s ARG 71 N -3.12 1.70 -0.27 4.82 1.81 -0.04 -4.94 118.95 118.90 2cr4 s ARG 71 Ca 0.44 -1.63 0.02 0.00 -1.72 0.00 0.00 55.73 52.84 2cr4 s ARG 71 Cb -0.11 -1.85 0.07 0.00 -0.45 0.00 0.00 34.95 32.61 2cr4 s ARG 71 CO 0.26 0.36 -0.04 -0.80 -0.68 0.00 0.00 175.30 174.40 2cr4 s ASN 72 N -3.20 4.20 -0.66 0.23 0.01 -1.26 -2.99 114.94 111.26 2cr4 s ASN 72 Ca 0.27 -1.45 -0.05 0.00 -0.71 0.00 0.00 52.86 50.92 2cr4 s ASN 72 Cb -0.06 -1.34 0.17 0.00 0.41 0.00 0.00 41.25 40.43 2cr4 s ASN 72 CO 0.14 -0.26 0.50 -0.31 -1.51 0.00 0.00 177.10 175.66 2cr4 s TYR 73 N 1.24 3.48 0.34 2.20 2.02 0.34 -4.94 117.35 122.02 2cr4 s TYR 73 Ca -0.03 -2.57 -0.28 0.00 -0.37 0.00 0.00 57.07 53.82 2cr4 s TYR 73 Cb -0.19 -3.32 -0.12 0.00 -0.40 0.00 0.00 41.96 37.93 2cr4 s TYR 73 CO -0.08 -0.87 1.30 2.89 -1.57 0.00 0.00 175.55 177.22 2cr4 n ARG 74 N 3.59 2.13 -3.90 -0.62 0.00 -1.26 0.90 116.66 117.51 2cr4 n ARG 74 Ca 0.09 0.75 -0.35 0.00 -0.00 0.00 0.00 57.85 58.33 2cr4 n ARG 74 Cb 0.40 -2.34 -0.14 0.00 -0.00 0.00 0.00 32.46 30.38 2cr4 n ARG 74 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.63 178.05 2cr4 s ILE 75 N -1.04 3.27 0.28 8.89 1.01 0.87 -4.60 121.20 129.89 2cr4 s ILE 75 Ca 0.56 -0.82 -0.06 0.00 0.00 0.00 0.00 60.65 60.33 2cr4 s ILE 75 Cb -0.57 -2.63 -0.06 0.00 0.01 0.00 0.00 42.46 39.21 2cr4 s ILE 75 CO 0.62 0.22 0.56 -0.36 0.00 0.00 0.00 174.94 175.97 2cr4 s PHE 76 N 1.40 3.47 -0.45 3.97 0.08 -0.30 -4.26 117.98 121.89 2cr4 s PHE 76 Ca 0.02 0.70 -0.04 0.00 0.12 0.00 0.00 56.93 57.73 2cr4 s PHE 76 Cb -0.16 -2.14 0.12 0.00 -0.57 0.00 0.00 43.02 40.26 2cr4 s PHE 76 CO -0.02 0.18 0.26 -2.00 -0.10 0.00 0.00 175.22 173.54 2cr4 s GLU 77 N -3.43 2.16 -0.07 0.44 2.12 -1.26 -1.97 118.70 116.69 2cr4 s GLU 77 Ca 0.45 -1.90 0.03 0.00 0.36 0.00 0.00 54.97 53.91 2cr4 s GLU 77 Cb -0.11 -3.66 0.00 0.00 0.26 0.00 0.00 34.13 30.62 2cr4 s GLU 77 CO 0.28 -1.11 -0.17 0.21 -0.54 0.00 0.00 175.26 173.94 2cr4 s LYS 78 N 1.02 2.06 -1.44 4.30 2.20 -0.78 -4.72 119.74 122.38 2cr4 s LYS 78 Ca 0.09 -0.60 -0.04 0.00 -0.36 0.00 0.00 55.97 55.06 2cr4 s LYS 78 Cb -0.23 -1.68 0.02 0.00 -1.51 0.00 0.00 37.83 34.43 2cr4 s LYS 78 CO -0.04 0.15 0.35 -0.25 -0.36 0.00 0.00 175.35 175.20 2cr4 n ASP 79 N 3.48 -5.08 -1.91 1.43 9.92 -1.26 -0.39 116.55 122.75 2cr4 n ASP 79 Ca -0.20 -0.17 -0.18 0.00 -0.53 0.00 0.00 54.79 53.71 2cr4 n ASP 79 Cb 0.52 -4.18 -0.02 0.00 -0.64 0.00 0.00 41.12 36.81 2cr4 n ASP 79 CO 0.00 0.00 0.00 -1.54 0.13 0.00 0.00 177.20 175.79 2cr4 n SER 80 N -2.24 -5.17 -3.91 -2.24 3.41 -1.26 -4.99 113.62 97.23 2cr4 n SER 80 Ca -0.12 0.06 -0.18 0.00 -0.26 0.00 0.00 58.87 58.37 2cr4 n SER 80 Cb 0.61 -4.24 -0.16 0.00 -0.26 0.00 0.00 64.21 60.17 2cr4 n SER 80 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 2cr4 s LYS 81 N -4.65 0.59 0.01 4.33 1.02 0.47 -4.55 119.74 116.96 2cr4 s LYS 81 Ca 0.00 -0.11 -0.30 0.00 0.02 0.00 0.00 55.97 55.58 2cr4 s LYS 81 Cb 0.00 -0.62 -0.04 0.00 -0.52 0.00 0.00 37.83 36.66 2cr4 s LYS 81 CO 0.00 -0.01 1.04 -0.06 -0.92 0.00 0.00 175.35 175.40 2cr4 s PHE 82 N 0.52 3.60 0.06 3.18 0.08 0.24 -1.88 117.98 123.78 2cr4 s PHE 82 Ca -0.06 1.60 -0.04 0.00 0.12 0.00 0.00 56.93 58.54 2cr4 s PHE 82 Cb -0.10 -3.20 -0.02 0.00 -0.57 0.00 0.00 43.02 39.13 2cr4 s PHE 82 CO -0.00 -0.34 0.06 1.52 -0.10 0.00 0.00 175.22 176.36 2cr4 s TYR 83 N 1.05 0.36 -0.01 0.36 -0.85 -0.83 0.41 117.35 117.84 2cr4 s TYR 83 Ca 0.54 -0.85 0.01 0.00 -0.52 0.00 0.00 57.07 56.24 2cr4 s TYR 83 Cb -0.23 -0.25 -0.01 0.00 0.38 0.00 0.00 41.96 41.85 2cr4 s TYR 83 CO 0.28 -0.44 0.00 1.28 -1.52 0.00 0.00 175.55 175.15 2cr4 n LEU 84 N 0.07 0.12 -0.01 -3.49 4.77 -1.26 -1.15 117.00 116.05 2cr4 n LEU 84 Ca -0.15 -0.00 -0.00 0.00 -0.03 0.00 0.00 56.01 55.83 2cr4 n LEU 84 Cb 0.61 0.02 -0.00 0.00 -2.33 0.00 0.00 43.42 41.73 2cr4 n LEU 84 CO 0.26 0.05 -0.03 -0.33 -1.33 0.00 0.00 177.39 176.00 2cr4 h GLU 85 N 0.00 0.00 0.00 3.23 4.39 -1.92 -3.48 114.58 116.79 2cr4 h GLU 85 Ca -0.03 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.67 2cr4 h GLU 85 Cb 1.07 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.72 2cr4 h GLU 85 CO 0.00 0.00 0.00 0.41 -1.16 0.00 0.00 179.01 178.26 2cr4 n GLY 86 N 1.75 0.46 0.00 -3.84 0.00 -1.26 -4.96 105.19 97.34 2cr4 n GLY 86 Ca -0.01 0.00 0.05 0.00 0.00 0.00 0.00 46.02 46.06 2cr4 n GLY 86 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 2cr4 n GLU 87 N 0.00 0.66 -3.57 1.61 0.28 -1.26 -4.88 120.64 113.48 2cr4 n GLU 87 Ca 0.00 -0.08 -0.41 0.00 -0.16 0.00 0.00 57.16 56.52 2cr4 n GLU 87 Cb 0.00 -1.19 -0.09 0.00 1.43 0.00 0.00 31.44 31.60 2cr4 n GLU 87 CO 0.00 0.00 0.00 0.08 -0.16 0.00 0.00 177.13 177.05 2cr4 s VAL 88 N -2.56 4.15 0.51 3.84 1.01 -1.26 -5.06 120.40 121.03 2cr4 s VAL 88 Ca -0.03 -1.79 0.02 0.00 0.00 0.00 0.00 61.98 60.18 2cr4 s VAL 88 Cb 0.06 -3.74 0.02 0.00 0.00 0.00 0.00 36.38 32.72 2cr4 s VAL 88 CO 0.38 -0.76 0.14 0.18 0.00 0.00 0.00 175.10 175.04 2cr4 n LEU 89 N 4.89 0.00 -3.67 3.92 4.32 -1.26 -4.02 117.00 121.18 2cr4 n LEU 89 Ca -0.08 -3.01 -0.13 0.00 -0.02 0.00 0.00 56.01 52.77 2cr4 n LEU 89 Cb 0.41 0.21 -0.13 0.00 -1.62 0.00 0.00 43.42 42.29 2cr4 n LEU 89 CO 0.42 -0.49 -0.13 -0.36 -1.22 0.00 0.00 177.39 175.61 2cr4 s PHE 90 N -2.75 -0.44 0.62 -1.77 0.40 0.17 -4.88 117.98 109.33 2cr4 s PHE 90 Ca 0.11 0.99 0.21 0.00 -0.60 0.00 0.00 56.93 57.64 2cr4 s PHE 90 Cb -0.01 -0.02 0.80 0.00 0.51 0.00 0.00 43.02 44.30 2cr4 s PHE 90 CO 0.07 -0.35 1.31 -0.24 0.70 0.00 0.00 175.22 176.71 2cr4 h VAL 91 N 6.26 0.03 -2.20 -0.44 3.04 -1.87 0.70 116.25 121.78 2cr4 h VAL 91 Ca -0.15 0.00 -0.07 0.00 -1.01 0.00 0.00 66.70 65.47 2cr4 h VAL 91 Cb 1.12 0.08 -0.19 0.00 -2.01 0.00 0.00 31.29 30.28 2cr4 h VAL 91 CO 0.14 0.00 0.09 -0.94 -1.01 0.00 0.00 177.57 175.86 2cr4 s SER 92 N -3.55 -0.58 0.25 3.17 1.04 -1.26 -4.69 113.70 108.07 2cr4 s SER 92 Ca -0.02 0.67 -0.04 0.00 0.48 0.00 0.00 55.95 57.04 2cr4 s SER 92 Cb 0.11 0.58 0.47 0.00 0.10 0.00 0.00 66.02 67.28 2cr4 s SER 92 CO 0.37 -0.54 1.70 0.58 0.98 0.00 0.00 173.24 176.33 2cr4 h VAL 93 N 3.27 0.56 -0.58 5.02 2.07 -1.94 -2.35 116.25 122.29 2cr4 h VAL 93 Ca -0.28 -0.11 0.06 0.00 0.82 0.00 0.00 66.70 67.19 2cr4 h VAL 93 Cb 1.15 0.20 -0.09 0.00 -1.52 0.00 0.00 31.29 31.03 2cr4 h VAL 93 CO 0.36 0.06 -0.57 1.23 0.02 0.00 0.00 177.57 178.68 2cr4 h GLY 94 N 0.33 -0.94 0.23 2.17 0.00 -1.95 0.04 103.07 102.95 2cr4 h GLY 94 Ca 0.42 0.74 0.11 0.00 0.00 0.00 0.00 47.33 48.60 2cr4 h GLY 94 CO -0.47 -0.07 0.17 1.76 0.00 0.00 0.00 176.54 177.93 2cr4 h SER 95 N -0.28 0.08 -0.36 0.19 0.02 -1.82 -1.61 113.55 109.78 2cr4 h SER 95 Ca 0.10 0.10 0.07 0.00 -0.84 0.00 0.00 61.79 61.23 2cr4 h SER 95 Cb 0.54 0.13 -0.07 0.00 0.14 0.00 0.00 62.40 63.14 2cr4 h SER 95 CO -0.70 0.05 -0.11 -0.03 -1.14 0.00 0.00 176.83 174.90 2cr4 h MET 96 N 0.31 -0.02 -0.45 3.45 4.05 -0.87 0.22 114.93 121.62 2cr4 h MET 96 Ca 0.32 0.00 0.08 0.00 -0.28 0.00 0.00 59.70 59.82 2cr4 h MET 96 Cb 0.46 0.01 -0.06 0.00 -0.80 0.00 0.00 31.60 31.21 2cr4 h MET 96 CO -0.38 -0.02 0.07 0.28 0.23 0.00 0.00 176.91 177.09 2cr4 h VAL 97 N -0.02 0.73 -0.08 -5.77 2.07 -0.20 0.39 116.25 113.36 2cr4 h VAL 97 Ca 0.17 -0.07 -0.04 0.00 0.82 0.00 0.00 66.70 67.59 2cr4 h VAL 97 Cb 0.29 0.52 -0.01 0.00 -1.52 0.00 0.00 31.29 30.57 2cr4 h VAL 97 CO -0.38 0.04 -0.14 -0.33 0.02 0.00 0.00 177.57 176.77 2cr4 h GLU 98 N 0.20 0.13 -0.09 1.57 5.08 -0.86 -1.53 114.58 119.07 2cr4 h GLU 98 Ca 0.22 -0.03 -0.05 0.00 -1.00 0.00 0.00 59.36 58.51 2cr4 h GLU 98 Cb 0.29 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 29.52 2cr4 h GLU 98 CO -0.31 0.27 -0.13 1.25 -1.00 0.00 0.00 179.01 179.10 2cr4 h HIS 99 N 0.12 0.31 -0.35 4.33 2.76 0.74 -3.19 115.15 119.88 2cr4 h HIS 99 Ca 0.03 -0.10 -0.05 0.00 -2.20 0.00 0.00 60.37 58.04 2cr4 h HIS 99 Cb 0.33 -0.06 -0.02 0.00 1.55 0.00 0.00 27.41 29.21 2cr4 h HIS 99 CO 0.00 0.71 -0.01 1.88 -1.30 0.00 0.00 177.93 179.21 2cr4 h TYR 100 N -0.18 0.57 -1.37 5.26 0.05 -0.77 -2.70 116.97 117.83 2cr4 h TYR 100 Ca 0.01 -0.06 0.40 0.00 0.05 0.00 0.00 58.73 59.13 2cr4 h TYR 100 Cb 0.68 -0.16 -0.05 0.00 1.01 0.00 0.00 36.73 38.20 2cr4 h TYR 100 CO 0.10 0.56 1.19 0.72 -1.05 0.00 0.00 178.16 179.68 2cr4 n HIS 101 N -4.27 0.00 -0.03 4.88 8.25 -0.60 0.78 115.22 124.24 2cr4 n HIS 101 Ca 0.01 0.00 -0.03 0.00 -0.26 0.00 0.00 57.72 57.45 2cr4 n HIS 101 Cb 0.26 -0.34 -0.05 0.00 1.12 0.00 0.00 29.99 30.97 2cr4 n HIS 101 CO 0.00 0.00 0.00 0.25 0.64 0.00 0.00 176.34 177.23 2cr4 n THR 102 N -3.39 0.42 -3.40 1.59 -2.24 -1.07 -4.83 114.28 101.36 2cr4 n THR 102 Ca 0.31 -0.28 -0.45 0.00 -2.27 0.00 0.00 64.05 61.36 2cr4 n THR 102 Cb 1.60 -0.69 -0.04 0.00 -2.10 0.00 0.00 70.33 69.10 2cr4 n THR 102 CO 0.00 0.00 0.00 -1.00 -0.57 0.00 0.00 175.07 173.50 2cr4 s HIS 103 N -2.21 3.62 0.30 4.78 4.02 0.23 -5.05 115.29 120.99 2cr4 s HIS 103 Ca -0.03 -2.01 -0.25 0.00 1.02 0.00 0.00 55.06 53.79 2cr4 s HIS 103 Cb 0.02 -3.70 -0.16 0.00 -1.02 0.00 0.00 32.58 27.73 2cr4 s HIS 103 CO 0.29 -0.97 0.43 1.55 1.02 0.00 0.00 174.74 177.06 2cr4 n VAL 104 N 4.13 1.55 -1.39 -0.90 3.14 -1.24 -4.47 118.33 119.16 2cr4 n VAL 104 Ca 0.08 -0.50 -0.32 0.00 -2.96 0.00 0.00 64.34 60.63 2cr4 n VAL 104 Cb 0.44 -0.17 0.09 0.00 -1.06 0.00 0.00 33.84 33.14 2cr4 n VAL 104 CO 0.00 0.00 0.00 -0.76 -6.46 0.00 0.00 176.83 169.61 2cr4 s LEU 105 N 3.01 3.17 0.96 6.55 1.43 -0.74 -4.96 118.68 128.09 2cr4 s LEU 105 Ca 0.62 2.00 -0.12 0.00 -1.03 0.00 0.00 54.13 55.59 2cr4 s LEU 105 Cb -0.77 -4.55 0.17 0.00 0.03 0.00 0.00 46.19 41.07 2cr4 s LEU 105 CO 0.59 -2.05 1.09 -2.16 0.23 0.00 0.00 176.35 174.05 2cr4 s PRO 106 N -4.47 0.74 -1.56 1.29 0.04 -1.26 -3.80 135.00 125.99 2cr4 s PRO 106 Ca 0.65 0.63 0.00 0.00 0.04 0.00 0.00 61.00 62.33 2cr4 s PRO 106 Cb -0.20 -1.76 0.00 0.00 0.04 0.00 0.00 34.50 32.57 2cr4 s PRO 106 CO 0.50 -2.55 0.00 0.43 0.04 0.00 0.00 177.00 175.42 2cr4 n SER 107 N -4.07 -4.90 -3.05 6.66 7.64 -1.26 -4.95 113.62 109.70 2cr4 n SER 107 Ca 0.06 0.19 -0.10 0.00 1.01 0.00 0.00 58.87 60.02 2cr4 n SER 107 Cb 0.56 -3.92 0.00 0.00 -1.01 0.00 0.00 64.21 59.85 2cr4 n SER 107 CO 0.00 0.00 0.00 -2.28 -3.01 0.00 0.00 175.04 169.75 2cr4 s HIS 108 N -2.71 0.39 -0.12 1.43 5.04 -1.25 -5.10 115.29 112.97 2cr4 s HIS 108 Ca 0.00 -0.93 -0.11 0.00 -1.54 0.00 0.00 55.06 52.48 2cr4 s HIS 108 Cb 0.00 0.57 -0.05 0.00 0.04 0.00 0.00 32.58 33.13 2cr4 s HIS 108 CO 0.00 -1.44 -0.23 0.00 -2.34 0.00 0.00 174.74 170.73 2cr4 n GLN 109 N -0.54 0.36 -2.81 2.88 10.64 -1.26 -4.86 117.38 121.79 2cr4 n GLN 109 Ca -0.06 0.15 -0.16 0.00 -1.83 0.00 0.00 57.00 55.10 2cr4 n GLN 109 Cb 0.60 -1.13 0.00 0.00 -0.86 0.00 0.00 30.24 28.85 2cr4 n GLN 109 CO 0.00 0.00 0.00 0.43 -1.83 0.00 0.00 177.06 175.66 2cr4 n SER 110 N -4.04 2.06 -4.28 2.61 7.64 -1.26 -4.92 113.62 111.44 2cr4 n SER 110 Ca -0.18 -3.05 -0.45 0.00 1.01 0.00 0.00 58.87 56.21 2cr4 n SER 110 Cb 0.48 -0.55 -0.05 0.00 -1.01 0.00 0.00 64.21 63.08 2cr4 n SER 110 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 2cr4 s LEU 111 N -3.02 6.18 0.37 -3.43 2.96 -1.26 -5.04 118.68 115.44 2cr4 s LEU 111 Ca 0.36 -2.15 0.08 0.00 -0.22 0.00 0.00 54.13 52.21 2cr4 s LEU 111 Cb 0.40 -2.14 -0.05 0.00 0.50 0.00 0.00 46.19 44.90 2cr4 s LEU 111 CO -0.05 -0.71 0.14 -0.76 -1.32 0.00 0.00 176.35 173.65 2cr4 s LEU 112 N 1.03 3.15 -0.46 -0.68 1.43 -1.26 -1.79 118.68 120.10 2cr4 s LEU 112 Ca 0.09 -0.94 -0.22 0.00 -1.03 0.00 0.00 54.13 52.03 2cr4 s LEU 112 Cb -0.23 -1.55 0.03 0.00 0.03 0.00 0.00 46.19 44.47 2cr4 s LEU 112 CO -0.02 -0.39 0.74 -0.76 0.23 0.00 0.00 176.35 176.15 2cr4 s LEU 113 N -3.85 4.37 -0.19 1.79 1.43 -1.26 -4.41 118.68 116.57 2cr4 s LEU 113 Ca 0.39 -0.25 -0.16 0.00 -1.03 0.00 0.00 54.13 53.07 2cr4 s LEU 113 Cb 0.00 -2.84 -0.07 0.00 0.03 0.00 0.00 46.19 43.32 2cr4 s LEU 113 CO 0.22 -0.89 -0.32 0.54 0.23 0.00 0.00 176.35 176.14 2cr4 n ARG 114 N 6.57 0.53 -4.26 1.70 1.74 -1.21 -4.76 116.66 116.97 2cr4 n ARG 114 Ca 0.00 0.26 -0.19 0.00 -0.77 0.00 0.00 57.85 57.15 2cr4 n ARG 114 Cb 0.48 -1.48 -0.16 0.00 -1.02 0.00 0.00 32.46 30.28 2cr4 n ARG 114 CO 0.00 0.00 0.00 -1.01 -1.52 0.00 0.00 177.63 175.10 2cr4 s HIS 115 N -2.76 0.79 1.05 -1.55 3.76 -1.25 -5.04 115.29 110.30 2cr4 s HIS 115 Ca -0.28 -0.20 -0.14 0.00 -0.15 0.00 0.00 55.06 54.28 2cr4 s HIS 115 Cb 0.05 -0.62 0.21 0.00 1.11 0.00 0.00 32.58 33.34 2cr4 s HIS 115 CO 0.41 -0.13 1.10 -1.25 -0.85 0.00 0.00 174.74 174.02 2cr4 s PRO 116 N 0.46 0.00 0.28 8.40 0.04 -1.26 -1.98 135.00 140.94 2cr4 s PRO 116 Ca -0.06 0.38 -0.14 0.00 0.04 0.00 0.00 61.00 61.22 2cr4 s PRO 116 Cb -0.10 -1.70 -0.08 0.00 0.04 0.00 0.00 34.50 32.65 2cr4 s PRO 116 CO 0.00 -2.99 0.68 -0.47 0.04 0.00 0.00 177.00 174.26 2cr4 s TYR 117 N -2.97 3.43 0.00 0.56 5.04 0.57 -4.20 117.35 119.79 2cr4 s TYR 117 Ca 0.67 1.14 0.00 0.00 -2.44 0.00 0.00 57.07 56.44 2cr4 s TYR 117 Cb -0.17 -2.47 0.00 0.00 0.35 0.00 0.00 41.96 39.67 2cr4 s TYR 117 CO 0.57 0.18 0.00 0.41 -1.34 0.00 0.00 175.55 175.38 2cr4 n GLY 118 N -0.12 1.27 3.23 8.97 0.00 -1.26 -2.57 105.19 114.71 2cr4 n GLY 118 Ca 0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.70 2cr4 n GLY 118 CO 0.00 0.00 0.00 2.98 0.00 0.00 0.00 173.32 176.30 2cr4 n TYR 119 N 0.00 -1.90 -4.15 1.61 9.36 -1.26 -5.00 117.16 115.82 2cr4 n TYR 119 Ca 0.00 0.23 -0.15 0.00 3.32 0.00 0.00 57.90 61.30 2cr4 n TYR 119 Cb 0.00 -1.58 -0.13 0.00 -0.63 0.00 0.00 39.34 37.00 2cr4 n TYR 119 CO 0.00 0.00 0.00 -0.08 0.22 0.00 0.00 176.86 177.00 2cr4 s THR 120 N -2.21 0.55 -0.26 2.97 -1.32 -1.26 -5.00 115.64 109.10 2cr4 s THR 120 Ca 0.51 -0.66 0.02 0.00 -1.21 0.00 0.00 61.69 60.34 2cr4 s THR 120 Cb -0.11 -0.53 -0.17 0.00 -1.51 0.00 0.00 72.50 70.17 2cr4 s THR 120 CO 0.69 -0.10 -0.23 -0.24 -2.21 0.00 0.00 174.62 172.53 2cr4 n SER 121 N 2.23 1.99 0.00 8.08 2.88 -1.26 -5.12 113.62 122.42 2cr4 n SER 121 Ca -0.17 -0.13 0.00 0.00 -1.33 0.00 0.00 58.87 57.24 2cr4 n SER 121 Cb 0.56 -0.42 0.00 0.00 -0.75 0.00 0.00 64.21 63.61 2cr4 n SER 121 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2cr4 n GLY 122 N 2.25 -2.05 0.00 0.46 0.00 -1.26 -4.70 105.19 99.89 2cr4 n GLY 122 Ca -0.46 -1.27 0.07 0.00 0.00 0.00 0.00 46.02 44.36 2cr4 n GLY 122 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2cr4 n PRO 123 N -0.55 0.06 -1.71 1.61 -0.04 -1.26 -4.84 135.00 128.27 2cr4 n PRO 123 Ca 0.00 0.22 -0.64 0.00 -0.04 0.00 0.00 63.50 63.04 2cr4 n PRO 123 Cb 0.00 -1.50 -0.09 0.00 -0.04 0.00 0.00 33.50 31.87 2cr4 n PRO 123 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2cr4 n SER 124 N -1.44 1.32 -4.35 3.54 3.41 -1.26 -4.93 113.62 109.90 2cr4 n SER 124 Ca 0.04 1.16 -0.18 0.00 -0.26 0.00 0.00 58.87 59.64 2cr4 n SER 124 Cb 0.15 -0.94 -0.10 0.00 -0.26 0.00 0.00 64.21 63.05 2cr4 n SER 124 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 2cr4 s SER 125 N 2.70 1.60 0.00 4.04 1.04 -1.26 -5.20 113.70 116.62 2cr4 s SER 125 Ca 1.02 -1.36 0.00 0.00 0.48 0.00 0.00 55.95 56.09 2cr4 s SER 125 Cb -1.37 0.07 0.00 0.00 0.10 0.00 0.00 66.02 64.82 2cr4 s SER 125 CO 0.75 -0.67 0.00 0.61 0.98 0.00 0.00 173.24 174.91