FMO DATABASE

FMODB ID: 72Y7K

Calculation Name: 1G8A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1G8A

Chain ID: A

ChEMBL ID:

UniProt ID: O57811

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2887249.558578
FMO2-HF: Nuclear repulsion	2798300.865381
FMO2-HF: Total energy	-88948.693197
FMO2-MP2: Total energy	-89213.8317

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-13.811	-8.266	0.261	-2.819	-2.989	-0.008

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.010

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	GLU	-1	-0.933	-0.956	3.697	-2.127	0.685	-0.009	-1.375	-1.428	0.007
4	A	4	VAL	0	-0.035	-0.011	5.617	0.146	0.146	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.993	1.008	9.173	1.280	1.280	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.940	0.950	11.746	0.275	0.275	0.000	0.000	0.000	0.000
7	A	7	HIS	0	0.027	0.036	15.474	0.030	0.030	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.947	0.979	17.742	0.364	0.364	0.000	0.000	0.000	0.000
9	A	9	PHE	0	-0.033	-0.028	21.090	0.044	0.044	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.036	0.010	21.011	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.037	0.011	20.513	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.032	-0.011	18.653	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.010	-0.016	13.687	0.055	0.055	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.046	-0.025	12.173	0.056	0.056	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.029	-0.018	8.722	0.022	0.022	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.019	-0.032	6.927	0.479	0.479	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.858	-0.921	4.552	-4.175	-4.051	-0.001	-0.029	-0.094	0.000
18	A	18	ASP	-1	-0.879	-0.939	2.913	-12.085	-9.547	0.272	-1.414	-1.397	-0.015
19	A	19	ASP	-1	-0.984	-0.985	5.278	-0.399	-0.328	-0.001	-0.001	-0.070	0.000
20	A	20	GLY	0	-0.067	-0.041	8.646	0.449	0.449	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.023	0.006	8.326	-0.185	-0.185	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.988	-0.994	10.503	-0.542	-0.542	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.925	0.987	12.589	1.461	1.461	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.015	0.013	13.948	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.008	-0.020	14.819	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.036	-0.006	16.854	0.033	0.033	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.868	0.941	15.982	0.324	0.324	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.050	-0.035	18.029	0.061	0.061	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.017	-0.002	20.130	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.048	-0.024	23.253	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.032	-0.013	19.396	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.031	0.010	20.299	0.033	0.033	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.020	-0.009	21.864	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.908	0.964	20.922	0.226	0.226	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.002	0.012	22.481	0.021	0.021	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.016	-0.015	22.859	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.007	-0.003	22.028	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.895	-0.935	19.061	-0.439	-0.439	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.904	0.951	15.483	0.737	0.737	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.001	-0.007	14.635	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.032	0.023	8.819	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.933	0.958	10.792	0.489	0.489	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.039	0.012	5.188	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.898	-0.960	7.833	-0.263	-0.263	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.021	0.000	10.060	0.062	0.062	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.868	-0.925	12.821	-0.317	-0.317	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.848	-0.934	13.411	-0.510	-0.510	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.008	0.009	12.414	0.052	0.052	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.817	0.893	14.612	0.366	0.366	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.020	0.010	12.792	0.017	0.017	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.065	-0.064	16.678	0.097	0.097	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.023	-0.012	19.612	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.082	0.041	20.350	0.048	0.048	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.008	0.002	23.305	0.031	0.031	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.927	0.966	23.980	0.395	0.395	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.014	0.001	24.933	0.015	0.015	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.952	0.964	26.423	0.223	0.223	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.013	0.017	27.247	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.010	0.012	23.535	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.020	-0.004	23.265	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.013	0.011	25.266	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.026	-0.024	21.450	0.001	0.001	0.000	0.000	0.000	0.000
63	A	63	MET	0	-0.057	-0.027	17.958	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.035	-0.003	21.941	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.007	-0.001	23.915	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.054	-0.008	25.088	0.025	0.025	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.867	0.914	26.191	0.181	0.181	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.093	-0.055	28.482	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.058	0.020	25.007	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	PRO	0	-0.019	-0.026	28.606	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.001	0.017	27.918	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.936	0.961	26.794	0.174	0.174	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.011	-0.001	24.440	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.013	0.006	27.268	0.012	0.012	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.875	0.958	30.623	0.163	0.163	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.009	-0.001	32.697	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.007	-0.028	31.949	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.009	0.026	35.316	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.008	-0.014	31.012	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.010	0.010	36.594	0.003	0.003	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.072	0.041	37.670	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.072	-0.047	33.481	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.012	-0.012	33.315	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.045	0.000	33.321	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.006	0.003	29.660	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	THR	0	-0.008	-0.025	24.731	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.019	0.020	26.243	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.089	0.064	27.553	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.023	0.004	25.038	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	90	HIS	1	0.833	0.909	20.126	0.484	0.484	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.061	0.033	24.353	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.030	-0.029	27.154	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.696	-0.820	21.750	-0.386	-0.386	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.076	-0.023	22.774	0.005	0.005	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.042	0.013	24.377	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.069	0.038	26.268	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	TRP	0	0.011	-0.020	26.198	0.011	0.011	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.949	-0.960	29.351	-0.119	-0.119	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.001	0.000	30.780	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.862	0.932	32.266	0.127	0.127	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.011	0.007	29.973	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.019	0.001	34.535	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.019	0.000	37.062	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	ILE	0	0.002	0.017	37.745	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.826	-0.930	38.070	-0.176	-0.176	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.086	0.046	41.676	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.011	0.009	43.235	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.058	0.012	43.225	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.833	0.921	42.431	0.114	0.114	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.111	0.057	38.365	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.029	0.017	38.563	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.918	0.956	38.791	0.117	0.117	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.959	-0.988	37.096	-0.154	-0.154	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.012	0.019	33.192	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.007	-0.004	34.002	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.012	0.005	32.109	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.029	0.000	28.430	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.033	-0.039	29.379	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.940	-0.946	31.753	-0.158	-0.158	0.000	0.000	0.000	0.000
120	A	120	GLU	-1	-0.872	-0.939	27.775	-0.190	-0.190	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.815	0.906	23.418	0.304	0.304	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.920	0.931	30.141	0.146	0.146	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.022	0.020	28.260	0.008	0.008	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.003	-0.004	30.167	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.025	-0.016	33.882	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.031	-0.021	36.465	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.007	-0.006	38.922	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.029	-0.015	42.399	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.001	-0.015	44.871	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.816	-0.877	45.620	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.029	0.005	43.745	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.064	-0.060	45.794	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.943	0.987	48.926	0.091	0.091	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.057	0.032	46.988	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.890	-0.962	48.456	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.936	-0.971	50.376	-0.087	-0.087	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.021	-0.015	44.483	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.891	0.947	46.958	0.078	0.078	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.046	-0.014	48.494	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.049	-0.020	44.674	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	VAL	0	-0.012	0.005	41.499	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.009	0.014	41.016	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.910	0.935	42.985	0.087	0.087	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.010	-0.013	38.245	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.854	-0.927	35.477	-0.128	-0.128	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.024	-0.023	33.186	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.045	0.047	36.368	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.051	-0.041	32.199	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.803	-0.933	35.579	-0.143	-0.143	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.855	-0.916	34.041	-0.228	-0.228	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.048	0.018	36.852	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.025	-0.001	39.635	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.012	-0.022	41.356	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.052	0.012	45.036	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	THR	0	0.001	0.004	47.576	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.015	0.006	40.838	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.063	0.044	44.054	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	LYS	1	0.950	0.966	45.128	0.094	0.094	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.045	-0.003	43.850	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.029	0.027	40.295	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.002	-0.007	43.787	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.820	-0.905	46.620	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.047	-0.040	43.665	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.021	-0.016	43.580	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.873	-0.892	44.810	-0.084	-0.084	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.046	-0.008	47.678	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	TYR	0	-0.041	-0.056	43.224	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.057	0.015	39.347	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.869	0.931	38.821	0.120	0.120	0.000	0.000	0.000	0.000
170	A	170	ARG	1	1.030	1.014	42.624	0.077	0.077	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.062	-0.030	41.295	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.013	0.010	38.479	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.026	-0.032	35.507	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.052	0.034	37.607	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.065	-0.026	30.112	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.060	0.044	35.603	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.023	-0.009	33.667	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.028	0.020	35.544	0.006	0.006	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.969	0.999	37.633	0.168	0.168	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.084	0.037	38.934	0.011	0.011	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.975	0.971	41.340	0.147	0.147	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.115	-0.055	42.026	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.004	-0.003	43.501	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.786	-0.880	45.800	-0.102	-0.102	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.073	-0.036	45.613	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.108	-0.082	47.215	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.880	0.951	47.806	0.106	0.106	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.923	-0.962	44.406	-0.125	-0.125	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.032	0.001	40.141	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.869	-0.941	39.425	-0.161	-0.161	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.082	-0.039	42.035	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.038	0.032	43.438	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.025	-0.019	37.857	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.971	0.989	42.104	0.121	0.121	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.905	-0.953	44.466	-0.101	-0.101	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.038	0.022	41.968	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.886	-0.942	41.142	-0.137	-0.137	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.917	0.957	43.857	0.104	0.104	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.878	-0.923	47.122	-0.105	-0.105	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.032	-0.023	41.462	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.089	-0.053	45.508	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.953	-0.957	46.460	-0.084	-0.084	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.094	-0.078	45.690	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	PHE	0	-0.073	-0.052	42.647	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.912	-0.941	41.134	-0.115	-0.115	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.007	-0.031	39.521	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	207	ILE	0	-0.053	-0.015	35.041	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.798	-0.899	30.599	-0.237	-0.237	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.919	0.961	35.133	0.158	0.158	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.039	-0.006	27.976	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.079	0.039	32.323	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.005	-0.017	29.060	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.942	-0.930	28.980	-0.253	-0.253	0.000	0.000	0.000	0.000
214	A	214	PRO	0	-0.010	-0.027	25.691	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	215	TYR	0	-0.041	-0.035	21.377	0.007	0.007	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.922	-0.957	27.567	-0.265	-0.265	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.943	0.964	31.272	0.244	0.244	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.882	-0.930	34.264	-0.173	-0.173	0.000	0.000	0.000	0.000
219	A	219	HIS	0	-0.038	-0.046	33.645	0.011	0.011	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.003	0.010	34.213	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.029	-0.010	30.413	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.001	0.000	34.038	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.051	-0.019	32.449	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.042	0.021	35.790	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.896	0.942	38.275	0.117	0.117	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.901	0.969	40.193	0.104	0.104	0.000	0.000	0.000	0.000
227	A	227	THR	0	0.011	0.002	43.341	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)