FMO DATABASE

FMODB ID: 9GR32

Calculation Name: 3VN5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VN5

Chain ID: A

ChEMBL ID:

UniProt ID: O67644

Base Structure: X-ray

Registration Date: 2023-03-14

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3331537.892869
FMO2-HF: Nuclear repulsion	3229493.008807
FMO2-HF: Total energy	-102044.884062
FMO2-MP2: Total energy	-102344.373626

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-9.455	-0.729	5.495	-5.041	-9.182	-0.014

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.028

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	4	LEU	0	-0.010	0.009	3.865	-2.577	0.350	-0.023	-1.586	-1.318	0.004
4	A	5	LYS	1	0.841	0.914	6.553	0.000	0.000	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.001	0.006	10.033	-0.018	-0.018	0.000	0.000	0.000	0.000
6	A	7	SER	0	0.021	-0.023	12.776	0.018	0.018	0.000	0.000	0.000	0.000
7	A	8	PRO	0	0.019	-0.011	15.981	0.007	0.007	0.000	0.000	0.000	0.000
8	A	9	SER	0	0.010	-0.006	18.337	0.004	0.004	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.746	-0.849	14.236	0.014	0.014	0.000	0.000	0.000	0.000
10	A	11	ALA	0	-0.003	-0.003	14.148	0.005	0.005	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.937	-0.964	15.149	0.076	0.076	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.881	0.946	16.997	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.007	-0.009	10.978	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	GLN	0	-0.030	-0.009	14.293	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.022	-0.027	15.638	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	TYR	0	-0.032	-0.034	13.031	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.014	0.012	10.397	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.025	-0.016	14.527	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.021	-0.009	17.790	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.051	-0.019	15.303	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.028	-0.013	16.981	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	PHE	0	-0.054	-0.030	10.207	0.007	0.007	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.947	0.971	16.004	-0.094	-0.094	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.981	0.988	16.400	-0.097	-0.097	0.000	0.000	0.000	0.000
25	A	26	ILE	0	-0.018	0.001	12.801	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.011	-0.008	17.418	0.009	0.009	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.045	0.017	14.203	0.012	0.012	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.035	0.023	16.299	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.004	-0.011	16.017	0.029	0.029	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.082	-0.031	13.294	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.076	-0.034	15.830	-0.033	-0.033	0.000	0.000	0.000	0.000
32	A	33	TRP	0	0.017	0.006	11.590	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.022	0.001	13.236	0.050	0.050	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.016	-0.004	12.406	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.822	-0.897	12.040	0.323	0.323	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.050	0.017	12.050	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.039	0.019	11.313	0.015	0.015	0.000	0.000	0.000	0.000
38	A	39	GLY	0	0.018	0.017	10.697	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.071	-0.035	6.002	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.866	0.926	7.774	-0.390	-0.390	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.010	-0.008	7.241	0.354	0.354	0.000	0.000	0.000	0.000
42	A	43	TYR	0	0.008	0.000	8.071	-0.174	-0.174	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.050	0.034	9.804	0.043	0.043	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.051	0.014	9.607	0.013	0.013	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.986	0.977	14.035	-0.145	-0.145	0.000	0.000	0.000	0.000
46	A	47	THR	0	0.016	0.017	13.074	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.067	0.043	14.410	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	49	SER	0	-0.024	-0.003	9.221	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.001	0.007	7.659	0.034	0.034	0.000	0.000	0.000	0.000
50	A	51	LEU	0	-0.021	0.005	4.028	-0.550	-0.253	0.002	-0.103	-0.196	0.000
51	A	52	ILE	0	0.017	0.000	2.877	-1.854	-0.793	0.080	-0.276	-0.866	0.000
52	A	53	GLN	0	0.038	0.018	2.724	-0.135	2.142	1.090	-1.263	-2.104	-0.012
53	A	54	GLY	0	0.062	0.017	4.050	-0.700	-0.598	-0.001	-0.014	-0.088	0.000
54	A	55	LYS	1	0.955	0.978	5.183	-0.360	-0.287	-0.001	0.000	-0.071	0.000
55	A	56	ASN	0	0.012	0.007	7.399	-0.132	-0.132	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.027	-0.015	2.321	-1.667	-0.812	1.623	-0.807	-1.671	-0.001
57	A	58	GLU	-1	-0.862	-0.912	3.571	-1.287	-0.671	0.049	-0.199	-0.466	-0.001
58	A	59	LYS	1	0.875	0.925	4.294	0.526	0.573	-0.001	-0.003	-0.044	0.000
59	A	60	VAL	0	0.044	0.020	5.948	0.063	0.063	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.014	-0.003	2.320	-0.958	-0.513	2.678	-0.789	-2.334	-0.004
61	A	62	LYS	1	0.837	0.890	5.098	0.306	0.332	-0.001	-0.001	-0.024	0.000
62	A	63	GLU	-1	-0.857	-0.905	8.365	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.010	-0.018	7.719	0.035	0.035	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.008	-0.003	6.829	0.022	0.022	0.000	0.000	0.000	0.000
65	A	66	ASN	0	-0.027	-0.011	9.867	0.023	0.023	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.014	0.010	12.261	0.016	0.016	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.002	0.022	10.691	0.017	0.017	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.827	-0.895	14.396	0.017	0.017	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.884	0.930	13.844	0.065	0.065	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.907	0.948	18.716	0.014	0.014	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.834	0.897	20.109	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	LEU	0	-0.013	0.024	15.013	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	PRO	0	0.028	0.010	17.543	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.024	0.025	19.904	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.029	-0.020	22.275	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.763	-0.872	24.569	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.887	-0.970	28.000	-0.015	-0.015	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.029	0.015	31.005	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.049	0.024	34.788	0.001	0.001	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.855	0.931	31.758	0.023	0.023	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.014	0.013	36.440	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.813	-0.871	39.433	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.013	0.018	41.356	0.000	0.000	0.000	0.000	0.000	0.000
84	A	85	PHE	0	0.053	0.023	43.718	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.054	0.027	42.330	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.028	-0.056	37.281	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	88	LEU	0	-0.047	-0.014	32.837	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.053	-0.024	32.431	0.000	0.000	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.004	0.013	26.883	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	CYS	0	-0.096	-0.067	26.642	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.001	-0.004	24.060	0.003	0.003	0.000	0.000	0.000	0.000
92	A	94	CYS	0	-0.074	-0.043	17.949	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.009	0.007	22.987	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	PRO	0	0.000	0.016	23.498	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.910	-0.949	22.749	0.026	0.026	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.837	-0.927	24.757	0.027	0.027	0.000	0.000	0.000	0.000
97	A	99	ASN	0	-0.027	-0.032	27.716	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.030	-0.015	24.418	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	LEU	0	0.085	0.026	27.748	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.940	0.994	30.762	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.027	-0.011	29.248	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.017	0.002	30.164	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.038	-0.022	31.888	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.076	-0.031	34.462	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.048	-0.016	34.927	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	PRO	0	0.016	0.000	31.688	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.888	0.923	27.980	0.010	0.010	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.855	-0.901	34.364	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.001	-0.012	36.633	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.910	0.946	39.259	0.003	0.003	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.963	0.972	41.743	0.006	0.006	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.057	0.026	37.961	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.020	0.017	41.215	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.730	-0.869	43.178	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.884	0.921	43.269	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	ARG	1	0.858	0.936	40.500	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.057	0.023	37.800	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.777	-0.874	38.928	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.943	0.978	39.989	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.029	-0.010	36.554	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	TYR	0	0.057	0.023	34.831	0.001	0.001	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.037	-0.021	36.175	0.001	0.001	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.009	-0.001	37.898	0.001	0.001	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.021	0.003	31.905	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.911	0.962	32.543	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	128	PRO	0	-0.037	-0.011	32.788	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	LEU	0	-0.049	-0.015	31.436	0.002	0.002	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.023	-0.014	27.386	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.853	0.932	22.320	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.009	-0.014	25.777	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.051	-0.047	22.750	0.001	0.001	0.000	0.000	0.000	0.000
132	A	135	TYR	0	0.047	0.033	25.527	0.001	0.001	0.000	0.000	0.000	0.000
133	A	136	GLU	-1	-0.842	-0.925	30.551	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.015	0.021	31.101	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.985	0.993	35.219	0.004	0.004	0.000	0.000	0.000	0.000
136	A	139	PRO	0	-0.009	0.005	39.030	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.829	-0.913	41.120	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.916	-0.963	34.132	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	142	TYR	0	-0.005	-0.034	35.774	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	143	ASN	0	0.001	-0.025	37.659	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	144	LYS	1	0.902	0.963	37.432	0.011	0.011	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.004	-0.003	32.425	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	TYR	0	-0.005	-0.006	35.079	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.933	0.956	36.849	0.012	0.012	0.000	0.000	0.000	0.000
145	A	148	LYS	1	0.954	0.998	29.604	0.024	0.024	0.000	0.000	0.000	0.000
146	A	149	PHE	0	0.017	-0.008	28.301	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	150	ARG	1	0.882	0.950	32.935	0.018	0.018	0.000	0.000	0.000	0.000
148	A	151	ASN	0	0.021	-0.003	32.460	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.081	0.046	32.447	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	153	ASN	0	0.077	0.043	29.228	0.002	0.002	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.952	0.986	28.092	0.031	0.031	0.000	0.000	0.000	0.000
152	A	155	MET	0	-0.021	0.012	27.956	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	MET	0	0.005	0.007	28.117	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	THR	0	0.007	0.005	23.013	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	HIS	0	-0.062	-0.023	23.510	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	PHE	0	0.026	0.001	24.165	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	TYR	0	0.080	0.019	22.667	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	LYS	1	0.886	0.955	19.088	0.053	0.053	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.017	0.026	19.614	0.001	0.001	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.061	-0.025	21.344	0.003	0.003	0.000	0.000	0.000	0.000
161	A	164	ILE	0	0.034	0.006	16.477	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	GLU	-1	-0.973	-0.977	15.707	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	166	ARG	1	0.875	0.922	16.797	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	VAL	0	-0.011	-0.018	17.771	0.005	0.005	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.859	0.917	11.721	0.048	0.048	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.895	-0.928	13.769	0.042	0.042	0.000	0.000	0.000	0.000
167	A	170	GLU	-1	-0.758	-0.837	15.608	0.021	0.021	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.016	0.032	14.472	0.003	0.003	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.035	-0.022	12.995	0.004	0.004	0.000	0.000	0.000	0.000
170	A	174	SER	0	0.013	-0.009	8.096	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	175	GLU	-1	-0.848	-0.906	10.441	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	176	VAL	0	-0.024	-0.009	13.297	0.012	0.012	0.000	0.000	0.000	0.000
173	A	177	VAL	0	0.000	0.009	17.030	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	178	VAL	0	-0.024	-0.026	20.128	0.004	0.004	0.000	0.000	0.000	0.000
175	A	179	ASP	-1	-0.844	-0.919	22.945	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.802	0.912	24.284	0.041	0.041	0.000	0.000	0.000	0.000
177	A	181	TYR	0	-0.011	-0.017	24.758	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	GLN	0	-0.047	-0.047	25.696	0.004	0.004	0.000	0.000	0.000	0.000
179	A	183	PRO	0	0.046	0.023	27.100	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	184	SER	0	0.037	0.031	25.096	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	185	ASN	0	0.090	0.034	17.559	0.011	0.011	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.054	-0.002	21.686	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	187	PHE	0	-0.021	-0.029	17.492	0.003	0.003	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.070	0.045	13.983	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	189	GLU	-1	-0.830	-0.910	11.384	-0.202	-0.202	0.000	0.000	0.000	0.000
186	A	190	ASP	-1	-0.855	-0.903	10.846	-0.074	-0.074	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.036	-0.023	12.438	0.016	0.016	0.000	0.000	0.000	0.000
188	A	192	ILE	0	0.006	0.019	14.889	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	193	PHE	0	0.010	-0.013	18.304	0.005	0.005	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.727	-0.817	22.081	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	195	THR	0	-0.027	-0.020	23.932	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	196	GLU	-1	-0.822	-0.915	26.510	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	197	ALA	0	0.005	0.015	26.727	0.002	0.002	0.000	0.000	0.000	0.000
194	A	198	GLU	-1	-0.892	-0.943	20.974	-0.021	-0.021	0.000	0.000	0.000	0.000
195	A	199	ARG	1	0.778	0.866	24.289	0.016	0.016	0.000	0.000	0.000	0.000
196	A	200	ASN	0	-0.013	-0.040	21.331	0.003	0.003	0.000	0.000	0.000	0.000
197	A	201	LEU	0	-0.023	-0.004	24.864	0.000	0.000	0.000	0.000	0.000	0.000
198	A	202	ALA	0	0.037	0.013	23.369	0.001	0.001	0.000	0.000	0.000	0.000
199	A	203	VAL	0	0.017	0.016	23.956	0.000	0.000	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.001	0.006	26.376	0.000	0.000	0.000	0.000	0.000	0.000
201	A	205	VAL	0	-0.006	-0.004	28.328	0.001	0.001	0.000	0.000	0.000	0.000
202	A	206	ALA	0	-0.007	-0.003	26.639	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	SER	0	0.001	-0.005	28.804	0.000	0.000	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.067	-0.020	31.654	0.000	0.000	0.000	0.000	0.000	0.000
205	A	209	PHE	0	0.001	-0.018	31.004	0.000	0.000	0.000	0.000	0.000	0.000
206	A	210	ALA	0	0.032	0.016	31.340	0.000	0.000	0.000	0.000	0.000	0.000
207	A	211	ARG	1	0.831	0.874	33.307	0.009	0.009	0.000	0.000	0.000	0.000
208	A	212	TYR	0	0.006	-0.008	36.459	0.000	0.000	0.000	0.000	0.000	0.000
209	A	213	LYS	1	0.973	0.974	32.519	0.003	0.003	0.000	0.000	0.000	0.000
210	A	214	PHE	0	-0.011	0.012	37.146	0.000	0.000	0.000	0.000	0.000	0.000
211	A	215	LEU	0	0.001	0.014	38.743	0.000	0.000	0.000	0.000	0.000	0.000
212	A	216	GLN	0	-0.046	-0.014	40.169	0.001	0.001	0.000	0.000	0.000	0.000
213	A	217	SER	0	-0.037	-0.024	39.908	0.000	0.000	0.000	0.000	0.000	0.000
214	A	218	LEU	0	0.006	0.004	42.032	0.000	0.000	0.000	0.000	0.000	0.000
215	A	219	LYS	1	0.815	0.888	44.577	0.002	0.002	0.000	0.000	0.000	0.000
216	A	220	GLU	-1	-0.856	-0.899	43.836	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.010	0.001	45.475	0.000	0.000	0.000	0.000	0.000	0.000
218	A	222	GLU	-1	-0.790	-0.887	48.104	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.748	0.843	47.422	0.003	0.003	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.817	-0.899	49.779	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	225	LEU	0	-0.022	-0.005	50.865	0.000	0.000	0.000	0.000	0.000	0.000
222	A	226	GLY	0	-0.006	0.015	53.915	0.000	0.000	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.021	-0.006	53.878	0.000	0.000	0.000	0.000	0.000	0.000
224	A	228	LYS	1	0.797	0.870	51.732	0.004	0.004	0.000	0.000	0.000	0.000
225	A	229	ILE	0	0.011	0.005	47.723	0.000	0.000	0.000	0.000	0.000	0.000
226	A	230	PRO	0	-0.047	-0.013	48.778	0.000	0.000	0.000	0.000	0.000	0.000
227	A	231	LYS	1	0.840	0.903	44.285	0.005	0.005	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.008	0.006	43.469	0.000	0.000	0.000	0.000	0.000	0.000
229	A	233	THR	0	-0.036	-0.045	42.495	0.000	0.000	0.000	0.000	0.000	0.000
230	A	234	SER	0	-0.019	-0.031	45.568	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.885	0.937	48.925	0.009	0.009	0.000	0.000	0.000	0.000
232	A	236	GLU	-1	-0.709	-0.850	52.012	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	237	VAL	0	-0.011	0.012	47.546	0.000	0.000	0.000	0.000	0.000	0.000
234	A	238	LYS	1	0.874	0.934	45.643	0.012	0.012	0.000	0.000	0.000	0.000
235	A	239	GLU	-1	-0.876	-0.934	50.347	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	240	LEU	0	0.028	0.022	51.937	0.000	0.000	0.000	0.000	0.000	0.000
237	A	241	ALA	0	-0.018	0.003	48.951	0.000	0.000	0.000	0.000	0.000	0.000
238	A	242	LYS	1	0.924	0.949	50.907	0.009	0.009	0.000	0.000	0.000	0.000
239	A	243	SER	0	-0.046	-0.018	53.363	0.000	0.000	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.031	-0.005	50.020	0.000	0.000	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.890	0.926	53.887	0.006	0.006	0.000	0.000	0.000	0.000
242	A	246	ASN	0	0.002	0.004	50.622	0.000	0.000	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.010	0.011	48.579	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	GLU	-1	-0.836	-0.914	45.559	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	249	ARG	1	0.910	0.968	44.389	0.005	0.005	0.000	0.000	0.000	0.000
246	A	250	PHE	0	-0.032	-0.031	45.226	0.000	0.000	0.000	0.000	0.000	0.000
247	A	251	ILE	0	-0.007	-0.010	44.480	0.000	0.000	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.807	0.923	37.965	0.011	0.011	0.000	0.000	0.000	0.000
249	A	253	LEU	0	0.042	0.013	42.108	0.000	0.000	0.000	0.000	0.000	0.000
250	A	254	ASN	0	0.022	0.033	39.256	0.001	0.001	0.000	0.000	0.000	0.000
251	A	255	PHE	0	-0.047	-0.015	38.361	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	256	ASN	0	-0.042	-0.015	43.792	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)