FMO DATABASE

FMODB ID: L7NR9

Calculation Name: 2G7U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G7U

Chain ID: A

ChEMBL ID:

UniProt ID: Q0SE57

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2690036.616006
FMO2-HF: Nuclear repulsion	2597528.838439
FMO2-HF: Total energy	-92507.777567
FMO2-MP2: Total energy	-92779.237069

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:5:ASP)

Summations of interaction energy for fragment #1(A:5:ASP)

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.
8.665	11.066	-0.017	-1.167	-1.217	0.003

Interaction energy analysis for fragmet #1(A:5:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.918 / q_NPA : -0.960

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	7	ASP	-1	-0.785	-0.853	3.864	34.450	36.776	-0.016	-1.165	-1.145	0.003
4	A	8	TYR	0	-0.086	-0.084	5.244	-4.666	-4.591	-0.001	-0.002	-0.072	0.000
5	A	9	ILE	0	0.032	0.018	8.562	0.650	0.650	0.000	0.000	0.000	0.000
6	A	10	GLN	0	0.049	0.013	10.830	-2.398	-2.398	0.000	0.000	0.000	0.000
7	A	11	SER	0	-0.012	-0.018	13.818	-0.956	-0.956	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.028	0.018	12.515	-1.196	-1.196	0.000	0.000	0.000	0.000
9	A	13	GLU	-1	-0.783	-0.850	15.398	16.368	16.368	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.883	0.934	17.185	-16.810	-16.810	0.000	0.000	0.000	0.000
11	A	15	GLY	0	0.000	0.001	19.118	-0.807	-0.807	0.000	0.000	0.000	0.000
12	A	16	PHE	0	0.017	-0.002	17.653	-0.725	-0.725	0.000	0.000	0.000	0.000
13	A	17	ALA	0	0.020	0.014	21.327	-0.615	-0.615	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.031	-0.027	23.276	-0.596	-0.596	0.000	0.000	0.000	0.000
15	A	19	LEU	0	-0.034	-0.026	23.390	-0.515	-0.515	0.000	0.000	0.000	0.000
16	A	20	LEU	0	0.016	0.006	23.874	-0.390	-0.390	0.000	0.000	0.000	0.000
17	A	21	ALA	0	-0.020	0.012	27.376	-0.318	-0.318	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.075	-0.039	28.940	-0.377	-0.377	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.751	-0.859	32.042	9.025	9.025	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.016	0.008	34.519	-0.162	-0.162	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.040	-0.030	37.009	-0.416	-0.416	0.000	0.000	0.000	0.000
22	A	26	ARG	1	0.693	0.814	33.144	-9.357	-9.357	0.000	0.000	0.000	0.000
23	A	27	PRO	0	0.061	0.040	35.531	0.253	0.253	0.000	0.000	0.000	0.000
24	A	28	ASN	0	0.019	0.003	36.921	0.293	0.293	0.000	0.000	0.000	0.000
25	A	29	PRO	0	0.045	0.037	33.845	-0.229	-0.229	0.000	0.000	0.000	0.000
26	A	30	THR	0	-0.021	-0.042	35.676	0.184	0.184	0.000	0.000	0.000	0.000
27	A	31	LEU	0	-0.022	-0.013	29.413	0.171	0.171	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.044	-0.027	31.515	0.288	0.288	0.000	0.000	0.000	0.000
29	A	33	GLU	-1	-0.703	-0.795	33.072	8.389	8.389	0.000	0.000	0.000	0.000
30	A	34	LEU	0	0.029	0.023	29.652	0.139	0.139	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.052	-0.041	28.172	0.291	0.291	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.051	-0.037	28.593	0.209	0.209	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.800	-0.866	29.546	9.689	9.689	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.024	-0.015	25.097	0.274	0.274	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.027	0.039	24.823	0.485	0.485	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.056	-0.035	21.439	0.540	0.540	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.021	0.008	24.376	-0.468	-0.468	0.000	0.000	0.000	0.000
38	A	42	ARG	1	1.035	0.997	26.098	-8.947	-8.947	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.006	-0.011	26.033	0.015	0.015	0.000	0.000	0.000	0.000
40	A	44	ALA	0	0.020	0.021	22.023	0.184	0.184	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.069	0.034	23.737	0.261	0.261	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.963	0.988	25.789	-9.940	-9.940	0.000	0.000	0.000	0.000
43	A	47	ARG	1	0.960	0.981	18.387	-15.496	-15.496	0.000	0.000	0.000	0.000
44	A	48	ILE	0	0.026	0.030	21.019	0.194	0.194	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.052	0.031	23.506	0.085	0.085	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.022	-0.017	26.646	-0.211	-0.211	0.000	0.000	0.000	0.000
47	A	51	THR	0	-0.067	-0.041	20.807	0.065	0.065	0.000	0.000	0.000	0.000
48	A	52	LEU	0	0.030	0.007	23.277	0.034	0.034	0.000	0.000	0.000	0.000
49	A	53	GLN	0	0.007	0.013	25.670	-0.420	-0.420	0.000	0.000	0.000	0.000
50	A	54	LYS	1	0.898	0.947	25.289	-11.604	-11.604	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.004	0.007	21.339	-0.084	-0.084	0.000	0.000	0.000	0.000
52	A	56	GLY	0	0.010	0.023	25.854	-0.095	-0.095	0.000	0.000	0.000	0.000
53	A	57	TYR	0	0.003	0.008	23.972	-0.136	-0.136	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.021	-0.006	28.394	-0.182	-0.182	0.000	0.000	0.000	0.000
55	A	59	ALA	0	0.004	-0.001	30.847	0.050	0.050	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.023	0.008	33.784	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	61	SER	0	-0.035	-0.024	35.151	-0.141	-0.141	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.038	0.024	38.670	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	63	GLY	0	-0.048	-0.019	37.132	-0.086	-0.086	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.726	0.833	36.539	-7.792	-7.792	0.000	0.000	0.000	0.000
61	A	65	TRP	0	0.005	-0.003	30.984	0.180	0.180	0.000	0.000	0.000	0.000
62	A	66	SER	0	0.032	0.016	34.600	-0.194	-0.194	0.000	0.000	0.000	0.000
63	A	67	LEU	0	0.037	0.022	29.507	0.210	0.210	0.000	0.000	0.000	0.000
64	A	68	THR	0	-0.040	-0.033	31.453	-0.319	-0.319	0.000	0.000	0.000	0.000
65	A	69	PRO	0	0.075	0.007	32.329	0.212	0.212	0.000	0.000	0.000	0.000
66	A	70	ARG	1	0.890	0.959	27.941	-10.710	-10.710	0.000	0.000	0.000	0.000
67	A	71	VAL	0	0.038	0.002	27.498	0.355	0.355	0.000	0.000	0.000	0.000
68	A	72	LEU	0	0.014	0.015	28.536	0.224	0.224	0.000	0.000	0.000	0.000
69	A	73	SER	0	-0.009	-0.010	29.178	-0.046	-0.046	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.044	-0.016	23.672	0.273	0.273	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.030	0.019	26.234	0.232	0.232	0.000	0.000	0.000	0.000
72	A	76	GLN	0	-0.010	-0.004	28.515	0.000	0.000	0.000	0.000	0.000	0.000
73	A	77	HIS	0	-0.077	-0.032	25.006	-0.072	-0.072	0.000	0.000	0.000	0.000
74	A	78	TYR	0	0.026	0.013	25.744	0.460	0.460	0.000	0.000	0.000	0.000
75	A	79	SER	0	0.010	0.005	27.423	-0.441	-0.441	0.000	0.000	0.000	0.000
76	A	80	GLH	0	-0.021	-0.041	29.712	0.001	0.001	0.000	0.000	0.000	0.000
77	A	81	SER	0	0.046	0.019	30.647	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	82	HIS	0	-0.057	-0.032	29.007	-0.345	-0.345	0.000	0.000	0.000	0.000
79	A	83	ALA	0	0.010	-0.001	27.692	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	84	LEU	0	0.031	0.009	29.262	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	85	ILE	0	-0.012	-0.010	32.303	-0.199	-0.199	0.000	0.000	0.000	0.000
82	A	86	GLU	-1	-0.912	-0.945	28.035	10.321	10.321	0.000	0.000	0.000	0.000
83	A	87	ALA	0	-0.005	-0.005	29.051	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	88	ALA	0	0.023	0.008	30.636	-0.177	-0.177	0.000	0.000	0.000	0.000
85	A	89	MET	0	-0.011	0.004	33.897	-0.300	-0.300	0.000	0.000	0.000	0.000
86	A	90	PRO	0	0.005	-0.003	30.976	-0.263	-0.263	0.000	0.000	0.000	0.000
87	A	91	ARG	1	0.844	0.888	30.329	-9.816	-9.816	0.000	0.000	0.000	0.000
88	A	92	LEU	0	-0.039	-0.013	36.101	-0.289	-0.289	0.000	0.000	0.000	0.000
89	A	93	LEU	0	0.004	0.006	36.801	-0.247	-0.247	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.828	-0.890	35.395	8.347	8.347	0.000	0.000	0.000	0.000
91	A	95	VAL	0	0.005	-0.011	39.232	-0.211	-0.211	0.000	0.000	0.000	0.000
92	A	96	ALA	0	-0.004	0.014	42.124	-0.217	-0.217	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.971	-0.990	40.045	7.642	7.642	0.000	0.000	0.000	0.000
94	A	98	LYS	1	0.796	0.887	38.730	-7.990	-7.990	0.000	0.000	0.000	0.000
95	A	99	THR	0	-0.015	-0.030	44.821	-0.176	-0.176	0.000	0.000	0.000	0.000
96	A	100	GLN	0	-0.003	0.010	47.228	-0.142	-0.142	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.748	-0.823	47.783	5.805	5.805	0.000	0.000	0.000	0.000
98	A	102	SER	0	-0.034	-0.014	46.602	0.140	0.140	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.074	0.061	42.414	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	104	SER	0	-0.061	-0.055	42.192	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.027	0.033	36.404	0.008	0.008	0.000	0.000	0.000	0.000
102	A	106	GLY	0	0.013	0.001	40.576	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	107	VAL	0	0.005	-0.015	38.236	0.171	0.171	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.008	0.008	41.498	-0.142	-0.142	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.866	-0.923	42.742	7.202	7.202	0.000	0.000	0.000	0.000
106	A	110	GLY	0	0.035	0.012	45.115	-0.137	-0.137	0.000	0.000	0.000	0.000
107	A	111	ALA	0	0.015	0.010	48.088	0.046	0.046	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.856	-0.895	48.453	6.195	6.195	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.034	-0.023	44.853	0.155	0.155	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.001	-0.002	42.985	-0.119	-0.119	0.000	0.000	0.000	0.000
111	A	115	TYR	0	0.023	-0.011	43.326	0.111	0.111	0.000	0.000	0.000	0.000
112	A	116	ALA	0	0.007	0.010	38.410	0.022	0.022	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.043	0.011	37.561	0.173	0.173	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.800	0.884	39.673	-6.879	-6.879	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.020	0.020	39.328	0.095	0.095	0.000	0.000	0.000	0.000
116	A	120	PRO	0	-0.011	-0.004	42.401	-0.126	-0.126	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.011	0.000	45.686	0.074	0.074	0.000	0.000	0.000	0.000
118	A	122	ARG	1	0.928	0.959	45.928	-6.801	-6.801	0.000	0.000	0.000	0.000
119	A	123	ARG	1	0.863	0.908	51.078	-6.016	-6.016	0.000	0.000	0.000	0.000
120	A	124	ILE	0	0.024	0.012	54.603	0.023	0.023	0.000	0.000	0.000	0.000
121	A	125	MET	0	0.019	0.019	57.735	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	126	SER	0	-0.044	-0.048	53.340	0.006	0.006	0.000	0.000	0.000	0.000
123	A	127	ILE	0	0.026	0.020	51.792	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.006	0.013	51.391	0.227	0.227	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.064	0.039	47.694	-0.057	-0.057	0.000	0.000	0.000	0.000
126	A	130	SER	0	-0.012	0.002	46.655	0.032	0.032	0.000	0.000	0.000	0.000
127	A	131	VAL	0	0.032	0.017	40.510	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	132	GLY	0	-0.005	0.001	43.602	-0.079	-0.079	0.000	0.000	0.000	0.000
129	A	133	THR	0	-0.046	-0.029	44.859	-0.154	-0.154	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.751	0.852	46.210	-6.534	-6.534	0.000	0.000	0.000	0.000
131	A	135	VAL	0	0.006	0.004	49.139	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	136	PRO	0	0.071	0.036	50.479	0.110	0.110	0.000	0.000	0.000	0.000
133	A	137	ALA	0	0.008	0.006	49.247	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	138	TYR	0	0.025	-0.011	50.937	0.030	0.030	0.000	0.000	0.000	0.000
135	A	139	ALA	0	0.000	0.010	54.138	-0.081	-0.081	0.000	0.000	0.000	0.000
136	A	140	THR	0	0.007	-0.004	50.815	0.034	0.034	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.025	-0.017	49.441	0.008	0.008	0.000	0.000	0.000	0.000
138	A	142	MET	0	-0.003	0.000	45.929	0.144	0.144	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.067	0.037	46.321	0.128	0.128	0.000	0.000	0.000	0.000
140	A	144	ARG	1	0.823	0.867	47.983	-5.678	-5.678	0.000	0.000	0.000	0.000
141	A	145	ALA	0	-0.008	-0.011	44.827	0.032	0.032	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.061	-0.026	41.848	0.159	0.159	0.000	0.000	0.000	0.000
143	A	147	LEU	0	0.013	0.005	44.227	0.090	0.090	0.000	0.000	0.000	0.000
144	A	148	ALA	0	-0.021	0.005	46.995	-0.024	-0.024	0.000	0.000	0.000	0.000
145	A	149	TRP	0	-0.023	-0.021	43.176	-0.048	-0.048	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.011	0.015	43.403	0.178	0.178	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.004	-0.003	42.554	-0.110	-0.110	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.033	0.012	45.337	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.841	-0.926	45.788	6.803	6.803	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.019	-0.006	43.827	-0.046	-0.046	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.004	-0.002	47.282	-0.071	-0.071	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.950	-0.972	50.128	5.815	5.815	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.856	0.914	45.527	-6.780	-6.780	0.000	0.000	0.000	0.000
154	A	158	VAL	0	0.008	0.002	49.188	-0.079	-0.079	0.000	0.000	0.000	0.000
155	A	159	VAL	0	-0.048	-0.023	51.913	-0.122	-0.122	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.024	-0.011	54.352	-0.113	-0.113	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.832	-0.900	50.811	6.283	6.283	0.000	0.000	0.000	0.000
158	A	162	SER	0	-0.048	-0.030	54.460	0.005	0.005	0.000	0.000	0.000	0.000
159	A	163	THR	0	-0.032	-0.039	56.440	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	164	PHE	0	-0.041	-0.020	57.269	-0.081	-0.081	0.000	0.000	0.000	0.000
161	A	165	GLN	0	0.016	0.044	60.621	-0.053	-0.053	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.805	0.894	61.402	-4.875	-4.875	0.000	0.000	0.000	0.000
163	A	167	LEU	0	-0.055	-0.019	57.595	0.006	0.006	0.000	0.000	0.000	0.000
164	A	168	GLY	0	0.047	0.034	61.571	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	169	PRO	0	-0.035	-0.041	62.523	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.913	-0.956	61.918	4.983	4.983	0.000	0.000	0.000	0.000
167	A	171	THR	0	-0.095	-0.049	58.988	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	172	ILE	0	-0.028	0.003	57.144	-0.093	-0.093	0.000	0.000	0.000	0.000
169	A	173	GLY	0	0.004	0.002	61.266	0.017	0.017	0.000	0.000	0.000	0.000
170	A	174	THR	0	-0.062	-0.059	62.043	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.071	0.017	58.057	0.065	0.065	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.007	0.003	58.217	0.077	0.077	0.000	0.000	0.000	0.000
173	A	177	GLU	-1	-0.804	-0.873	59.887	5.082	5.082	0.000	0.000	0.000	0.000
174	A	178	LEU	0	0.016	0.010	53.039	0.063	0.063	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.758	-0.869	53.046	6.095	6.095	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.812	0.898	55.162	-5.460	-5.460	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.795	-0.886	55.089	5.533	5.533	0.000	0.000	0.000	0.000
178	A	182	LEU	0	-0.035	-0.013	50.044	0.115	0.115	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.038	-0.022	51.111	0.111	0.111	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.836	0.892	52.575	-5.382	-5.382	0.000	0.000	0.000	0.000
181	A	185	VAL	0	-0.038	-0.013	47.734	0.059	0.059	0.000	0.000	0.000	0.000
182	A	186	ARG	1	0.765	0.870	47.793	-6.080	-6.080	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.881	-0.914	48.515	5.735	5.735	0.000	0.000	0.000	0.000
184	A	188	GLN	0	-0.076	-0.031	50.064	-0.094	-0.094	0.000	0.000	0.000	0.000
185	A	189	GLY	0	-0.015	0.005	45.822	0.078	0.078	0.000	0.000	0.000	0.000
186	A	190	PHE	0	-0.026	-0.032	44.864	0.160	0.160	0.000	0.000	0.000	0.000
187	A	191	ALA	0	0.009	0.008	47.063	-0.143	-0.143	0.000	0.000	0.000	0.000
188	A	192	LEU	0	-0.010	-0.022	49.675	0.074	0.074	0.000	0.000	0.000	0.000
189	A	193	THR	0	0.015	-0.001	52.595	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	194	SER	0	0.024	-0.006	55.170	0.072	0.072	0.000	0.000	0.000	0.000
191	A	195	GLU	-1	-0.786	-0.880	58.063	5.078	5.078	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.777	-0.847	57.266	5.455	5.455	0.000	0.000	0.000	0.000
193	A	197	LEU	0	0.047	0.033	53.299	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.902	-0.958	57.373	5.369	5.369	0.000	0.000	0.000	0.000
195	A	199	LYS	1	0.934	0.959	59.857	-4.737	-4.737	0.000	0.000	0.000	0.000
196	A	200	GLY	0	-0.014	-0.012	61.400	0.017	0.017	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.016	0.013	54.033	0.065	0.065	0.000	0.000	0.000	0.000
198	A	202	ILE	0	-0.007	-0.008	54.437	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	203	SER	0	-0.001	-0.008	50.726	0.057	0.057	0.000	0.000	0.000	0.000
200	A	204	LEU	0	-0.013	0.004	48.135	-0.069	-0.069	0.000	0.000	0.000	0.000
201	A	205	ALA	0	-0.014	-0.013	45.248	0.094	0.094	0.000	0.000	0.000	0.000
202	A	206	ALA	0	0.036	0.021	42.298	-0.129	-0.129	0.000	0.000	0.000	0.000
203	A	207	PRO	0	-0.012	0.009	40.705	0.124	0.124	0.000	0.000	0.000	0.000
204	A	208	VAL	0	-0.023	-0.012	34.796	0.081	0.081	0.000	0.000	0.000	0.000
205	A	209	HIS	1	0.832	0.900	34.736	-8.346	-8.346	0.000	0.000	0.000	0.000
206	A	210	ASP	-1	-0.735	-0.852	30.370	9.817	9.817	0.000	0.000	0.000	0.000
207	A	211	ALA	0	0.014	0.011	26.990	-0.169	-0.169	0.000	0.000	0.000	0.000
208	A	212	GLY	0	-0.024	0.002	28.990	0.011	0.011	0.000	0.000	0.000	0.000
209	A	213	GLY	0	-0.018	-0.011	31.657	-0.249	-0.249	0.000	0.000	0.000	0.000
210	A	214	THR	0	-0.014	-0.015	33.901	-0.344	-0.344	0.000	0.000	0.000	0.000
211	A	215	VAL	0	-0.028	-0.009	36.276	0.092	0.092	0.000	0.000	0.000	0.000
212	A	216	VAL	0	-0.017	-0.003	33.416	-0.090	-0.090	0.000	0.000	0.000	0.000
213	A	217	GLY	0	0.021	0.003	36.700	0.017	0.017	0.000	0.000	0.000	0.000
214	A	218	VAL	0	-0.064	-0.008	38.963	-0.050	-0.050	0.000	0.000	0.000	0.000
215	A	219	VAL	0	0.053	0.039	38.144	0.013	0.013	0.000	0.000	0.000	0.000
216	A	220	ALA	0	-0.003	-0.013	40.965	-0.158	-0.158	0.000	0.000	0.000	0.000
217	A	221	CYS	0	-0.008	0.007	44.369	0.048	0.048	0.000	0.000	0.000	0.000
218	A	222	SER	0	-0.026	-0.020	47.046	-0.105	-0.105	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.003	-0.012	50.786	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	224	SER	0	-0.009	-0.013	53.843	-0.059	-0.059	0.000	0.000	0.000	0.000
221	A	225	SER	0	0.036	0.006	57.645	0.008	0.008	0.000	0.000	0.000	0.000
222	A	226	ALA	0	-0.064	-0.021	60.589	-0.068	-0.068	0.000	0.000	0.000	0.000
223	A	227	ARG	1	0.760	0.854	54.004	-5.731	-5.731	0.000	0.000	0.000	0.000
224	A	228	ASN	0	-0.017	-0.016	54.611	0.031	0.031	0.000	0.000	0.000	0.000
225	A	229	THR	0	0.068	0.040	58.242	-0.015	-0.015	0.000	0.000	0.000	0.000
226	A	230	PRO	0	0.061	0.009	57.003	0.094	0.094	0.000	0.000	0.000	0.000
227	A	231	ALA	0	0.018	0.016	55.885	0.101	0.101	0.000	0.000	0.000	0.000
228	A	232	GLN	0	0.004	0.012	55.679	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	233	PHE	0	0.044	0.003	49.905	0.095	0.095	0.000	0.000	0.000	0.000
230	A	234	ARG	1	0.816	0.883	51.714	-5.621	-5.621	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.799	-0.882	50.965	5.865	5.865	0.000	0.000	0.000	0.000
232	A	236	GLN	0	-0.053	-0.031	50.635	0.129	0.129	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.020	0.015	47.696	0.123	0.123	0.000	0.000	0.000	0.000
234	A	238	VAL	0	0.025	0.032	46.327	0.176	0.176	0.000	0.000	0.000	0.000
235	A	239	PRO	0	0.008	0.006	45.115	0.183	0.183	0.000	0.000	0.000	0.000
236	A	240	CYS	0	-0.053	-0.020	42.326	0.174	0.174	0.000	0.000	0.000	0.000
237	A	241	VAL	0	0.037	0.014	41.380	0.198	0.198	0.000	0.000	0.000	0.000
238	A	242	LEU	0	0.005	0.002	41.254	0.173	0.173	0.000	0.000	0.000	0.000
239	A	243	ALA	0	-0.021	-0.002	38.866	0.205	0.205	0.000	0.000	0.000	0.000
240	A	244	ALA	0	0.026	0.013	37.107	0.261	0.261	0.000	0.000	0.000	0.000
241	A	245	ALA	0	0.014	0.005	36.368	0.238	0.238	0.000	0.000	0.000	0.000
242	A	246	ALA	0	0.006	0.018	35.998	0.220	0.220	0.000	0.000	0.000	0.000
243	A	247	ALA	0	-0.018	-0.010	32.901	0.273	0.273	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.032	0.022	31.655	0.275	0.275	0.000	0.000	0.000	0.000
245	A	249	SER	0	-0.013	-0.029	31.721	0.161	0.161	0.000	0.000	0.000	0.000
246	A	250	ALA	0	-0.040	-0.001	29.240	0.249	0.249	0.000	0.000	0.000	0.000
247	A	251	ASP	-1	-0.840	-0.892	27.431	10.585	10.585	0.000	0.000	0.000	0.000
248	A	252	MET	0	-0.077	-0.016	26.878	0.452	0.452	0.000	0.000	0.000	0.000
249	A	253	GLY	0	-0.002	-0.010	26.418	0.058	0.058	0.000	0.000	0.000	0.000
250	A	254	PHE	0	-0.055	-0.021	27.058	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	255	ALA	0	-0.011	-0.005	29.543	-0.020	-0.020	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ASP)