FMO DATABASE

FMODB ID: YV172

Calculation Name: 1NAR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NAR

Chain ID: A

ChEMBL ID:

UniProt ID: Q08884

Base Structure: X-ray

Registration Date: 2023-09-23

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	289
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4372640.297855
FMO2-HF: Nuclear repulsion	4259191.995493
FMO2-HF: Total energy	-113448.302362
FMO2-MP2: Total energy	-113787.890378

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:PRO)

Summations of interaction energy for fragment #1(A:1: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.
-7.402	-5.655	0.237	0.29	-2.273	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.004

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	PRO	0	-0.015	-0.007	3.123	-1.667	-1.609	0.007	0.942	-1.008	0.005
4	A	4	ILE	0	-0.001	0.006	4.218	0.007	0.150	-0.001	-0.011	-0.130	0.000
5	A	5	PHE	0	0.010	-0.001	7.493	0.338	0.338	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.794	0.886	10.564	0.632	0.632	0.000	0.000	0.000	0.000
7	A	7	GLH	0	-0.011	-0.029	12.867	0.041	0.041	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.002	-0.010	16.397	0.004	0.004	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.033	-0.030	19.197	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.052	0.032	21.516	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.013	0.012	22.994	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.808	0.917	25.764	0.152	0.152	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.073	0.033	28.922	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.009	0.009	30.904	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.077	-0.027	30.008	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.053	0.021	31.604	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.100	-0.058	28.821	0.001	0.001	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.011	0.010	24.122	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	HIS	0	0.016	0.009	28.081	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.851	-0.940	24.094	-0.154	-0.154	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.008	-0.006	19.436	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.013	0.012	20.866	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	THR	0	0.059	0.008	18.749	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.961	-0.971	18.292	-0.193	-0.193	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.041	-0.014	16.680	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.022	0.015	13.327	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.007	-0.006	10.782	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.050	0.017	8.657	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.948	-0.940	7.767	-0.134	-0.134	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.037	-0.067	7.521	0.103	0.103	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.052	-0.017	6.451	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.810	-0.860	2.857	-5.648	-4.102	0.231	-0.641	-1.135	-0.008
33	A	33	PHE	0	-0.021	-0.027	6.016	0.074	0.074	0.000	0.000	0.000	0.000
34	A	34	HIS	0	-0.006	-0.030	6.445	0.280	0.280	0.000	0.000	0.000	0.000
35	A	35	TYR	0	0.021	-0.012	11.250	0.043	0.043	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.054	-0.028	14.482	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.023	-0.013	16.658	0.020	0.020	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.093	0.035	19.915	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.073	-0.024	22.708	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.083	0.087	24.560	0.008	0.008	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.062	-0.053	26.156	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.717	-0.846	29.320	-0.070	-0.070	0.000	0.000	0.000	0.000
43	A	43	SER	0	0.018	0.037	31.786	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	TYR	0	-0.042	-0.043	32.414	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.022	0.008	37.761	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.908	-0.969	41.279	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.077	-0.031	42.663	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.000	-0.008	40.014	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.891	0.963	37.954	0.039	0.039	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.037	0.030	34.627	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.014	-0.020	35.562	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.017	0.015	31.563	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.047	-0.026	31.083	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.051	-0.050	27.481	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.891	-0.948	29.993	-0.071	-0.071	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.858	-0.917	26.951	-0.106	-0.106	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.068	-0.064	27.863	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	TRP	0	-0.019	-0.010	23.745	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.847	-0.943	27.791	-0.100	-0.100	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.009	-0.011	27.955	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.935	-0.956	29.155	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.096	-0.039	27.938	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.020	-0.027	23.510	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.051	0.042	24.143	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.010	-0.010	24.304	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.896	-0.950	24.282	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.864	0.947	24.495	0.131	0.131	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.004	0.006	18.884	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.927	0.972	19.832	0.078	0.078	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.037	-0.025	20.764	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.009	0.006	16.623	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.885	0.948	12.749	0.334	0.334	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.911	0.966	16.524	0.101	0.101	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.907	0.964	18.500	0.176	0.176	0.000	0.000	0.000	0.000
75	A	75	HIS	0	-0.031	-0.018	13.953	0.022	0.022	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.058	0.028	12.804	-0.048	-0.048	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.990	-1.006	8.045	-0.288	-0.288	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.031	0.006	8.730	-0.177	-0.177	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.912	0.970	6.071	0.972	0.972	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.009	-0.002	11.102	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.021	0.012	12.568	0.017	0.017	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.040	0.013	15.419	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.063	-0.041	18.932	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.005	-0.010	20.497	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.001	-0.007	23.711	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.024	0.009	26.219	0.008	0.008	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.808	0.876	25.837	0.149	0.149	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.007	0.019	28.935	0.005	0.005	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.009	-0.015	32.692	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.026	-0.026	34.950	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.001	0.013	30.731	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.006	0.017	31.119	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.013	0.013	29.169	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.968	-1.014	31.531	-0.047	-0.047	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.026	0.024	33.051	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.005	0.003	35.380	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.951	-0.978	37.598	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.887	-0.971	35.349	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.067	-0.039	34.582	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.049	0.029	35.885	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	TRP	0	-0.068	-0.027	27.504	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.038	0.006	28.121	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.054	-0.012	29.731	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ASN	0	0.055	0.025	31.487	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.030	0.044	27.525	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.962	0.966	26.337	0.035	0.035	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-1.035	-1.028	27.086	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	108	SER	0	0.029	0.025	29.445	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.005	-0.001	23.522	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.780	0.878	24.524	0.033	0.033	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.013	-0.001	25.594	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.036	-0.001	24.151	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.013	-0.004	20.396	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.015	0.013	22.651	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.836	0.920	24.990	0.091	0.091	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.041	-0.020	21.022	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.031	0.020	21.202	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.888	-0.961	21.234	-0.100	-0.100	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.961	-0.991	23.084	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.056	-0.018	19.503	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.012	0.012	19.470	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	ASN	0	-0.033	-0.037	18.851	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.013	-0.009	17.008	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.043	-0.007	16.253	-0.040	-0.040	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.844	-0.930	11.272	-0.387	-0.387	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.020	-0.033	12.568	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.028	0.005	14.513	0.016	0.016	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.713	-0.823	15.991	-0.304	-0.304	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.045	-0.031	17.687	0.027	0.027	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.013	-0.005	20.819	0.008	0.008	0.000	0.000	0.000	0.000
131	A	131	TYR	0	0.029	0.001	22.801	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.888	-0.917	26.351	-0.126	-0.126	0.000	0.000	0.000	0.000
133	A	133	HIS	0	0.002	0.000	27.981	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.033	0.022	26.806	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.905	0.948	31.463	0.057	0.057	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.067	-0.053	33.382	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.795	-0.889	30.333	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.867	-0.935	30.223	-0.031	-0.031	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.058	0.066	32.844	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PHE	0	0.030	0.020	24.606	0.001	0.001	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.014	0.001	26.551	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.036	-0.027	26.666	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.017	-0.013	28.075	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	MET	0	0.040	0.041	23.201	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	GLY	0	0.022	0.001	23.263	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.053	-0.033	23.548	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.052	0.039	23.615	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.007	0.006	18.315	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.061	-0.045	20.295	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.947	-0.986	21.780	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.005	-0.007	20.357	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.836	0.931	13.184	0.048	0.048	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.899	0.951	18.510	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.815	-0.865	21.201	-0.029	-0.029	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.882	-0.946	20.613	0.015	0.015	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.950	-0.963	21.260	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.143	-0.078	19.664	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	158	ASN	0	0.046	0.037	14.504	0.034	0.034	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.001	0.009	14.700	-0.049	-0.049	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.006	-0.028	10.141	0.084	0.084	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.088	-0.035	8.569	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.008	0.002	11.135	0.014	0.014	0.000	0.000	0.000	0.000
163	A	163	SER	0	-0.028	-0.026	13.224	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	164	ILE	0	-0.040	-0.018	14.962	0.040	0.040	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.050	0.040	17.445	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.013	0.012	19.055	0.019	0.019	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.031	-0.003	22.013	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.830	-0.908	24.784	-0.086	-0.086	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.062	-0.053	27.007	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.019	0.021	25.614	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.081	0.045	24.019	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.029	0.019	25.091	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	HIS	1	0.877	0.906	27.262	0.073	0.073	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.029	-0.005	21.892	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	GLN	0	0.000	0.008	22.489	0.010	0.010	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.844	0.947	23.651	0.039	0.039	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.004	-0.004	21.593	0.010	0.010	0.000	0.000	0.000	0.000
178	A	178	TYR	0	0.023	0.011	15.492	0.008	0.008	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.001	-0.030	20.254	0.020	0.020	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.051	-0.006	22.549	0.016	0.016	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.861	0.927	19.846	0.019	0.019	0.000	0.000	0.000	0.000
182	A	182	LYS	1	1.010	1.021	17.488	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.942	-0.975	15.389	0.124	0.124	0.000	0.000	0.000	0.000
184	A	184	TYR	0	-0.092	-0.054	14.481	0.024	0.024	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.003	0.022	14.715	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.005	-0.004	9.223	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	TRP	0	0.020	0.004	5.506	0.050	0.050	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.019	0.001	12.088	0.052	0.052	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.789	-0.909	13.761	-0.516	-0.516	0.000	0.000	0.000	0.000
190	A	190	TYR	0	-0.016	-0.027	16.191	0.041	0.041	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.036	0.018	19.135	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	192	PHE	0	0.051	0.014	19.051	0.024	0.024	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.072	-0.044	23.248	0.018	0.018	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.025	-0.022	25.487	0.012	0.012	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.027	0.046	25.957	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	GLN	0	0.054	0.017	28.298	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.884	0.951	31.545	0.078	0.078	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.020	-0.006	30.775	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.032	-0.001	25.677	0.006	0.006	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.014	-0.023	29.013	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.008	0.020	29.365	0.001	0.001	0.000	0.000	0.000	0.000
202	A	202	ASP	-1	-0.805	-0.913	24.725	-0.119	-0.119	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.819	-0.901	24.722	-0.094	-0.094	0.000	0.000	0.000	0.000
204	A	204	ALA	0	-0.025	-0.014	26.217	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	PHE	0	-0.020	-0.010	19.037	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.017	0.003	20.854	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.942	-0.955	21.973	-0.076	-0.076	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.034	-0.029	22.715	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	PHE	0	0.035	0.016	14.088	0.012	0.012	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.937	0.965	17.686	0.126	0.126	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.076	-0.031	20.717	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.079	0.043	19.155	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.897	-0.962	14.507	-0.144	-0.144	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.843	0.925	18.096	0.043	0.043	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.920	-0.949	21.313	-0.062	-0.062	0.000	0.000	0.000	0.000
216	A	216	TYR	0	-0.075	-0.043	17.271	0.002	0.002	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.027	-0.028	13.697	0.045	0.045	0.000	0.000	0.000	0.000
218	A	218	PRO	0	-0.011	-0.005	14.475	-0.042	-0.042	0.000	0.000	0.000	0.000
219	A	219	HIS	0	0.008	-0.001	9.324	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.860	0.947	9.491	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	221	VAL	0	-0.004	0.004	11.482	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	222	LEU	0	-0.037	-0.002	9.203	-0.042	-0.042	0.000	0.000	0.000	0.000
223	A	223	PRO	0	-0.017	-0.011	13.346	0.060	0.060	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.031	0.016	16.088	-0.050	-0.050	0.000	0.000	0.000	0.000
225	A	225	PHE	0	-0.046	-0.032	18.514	0.036	0.036	0.000	0.000	0.000	0.000
226	A	226	SER	0	0.011	-0.030	21.564	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.010	-0.019	23.639	0.016	0.016	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.768	-0.863	26.159	-0.126	-0.126	0.000	0.000	0.000	0.000
229	A	229	PRO	0	0.012	-0.005	28.388	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.055	-0.026	31.561	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	ASP	-1	-0.705	-0.823	27.582	-0.142	-0.142	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.089	-0.054	29.952	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	LYS	1	0.906	0.953	31.345	0.085	0.085	0.000	0.000	0.000	0.000
234	A	234	HIS	0	0.028	0.020	31.724	0.010	0.010	0.000	0.000	0.000	0.000
235	A	235	ASN	0	-0.072	-0.031	31.937	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.875	0.942	29.046	0.097	0.097	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.042	0.015	23.970	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.043	0.032	28.180	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.869	0.907	25.182	0.140	0.140	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.950	-0.966	24.899	-0.138	-0.138	0.000	0.000	0.000	0.000
241	A	241	ILE	0	0.022	0.012	25.610	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	PHE	0	-0.001	0.014	17.943	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	ILE	0	0.023	0.010	21.033	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	244	GLY	0	0.034	0.021	21.291	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.025	-0.003	22.009	0.004	0.004	0.000	0.000	0.000	0.000
246	A	246	CYS	0	-0.019	-0.017	16.969	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.025	-0.013	17.400	-0.023	-0.023	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.824	0.902	19.150	0.111	0.111	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.032	-0.014	15.743	0.016	0.016	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.010	0.011	13.799	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.012	0.003	15.586	0.019	0.019	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.079	-0.030	17.409	0.026	0.026	0.000	0.000	0.000	0.000
253	A	253	PHE	0	-0.035	-0.022	12.359	0.037	0.037	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.039	-0.021	12.554	0.025	0.025	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.036	-0.010	12.184	0.028	0.028	0.000	0.000	0.000	0.000
256	A	256	PRO	0	0.016	0.013	7.841	-0.079	-0.079	0.000	0.000	0.000	0.000
257	A	257	GLY	0	0.066	0.025	7.393	-0.474	-0.474	0.000	0.000	0.000	0.000
258	A	258	VAL	0	-0.064	-0.032	9.950	0.176	0.176	0.000	0.000	0.000	0.000
259	A	259	PHE	0	0.009	0.026	12.877	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	260	PHE	0	0.009	-0.004	15.343	0.061	0.061	0.000	0.000	0.000	0.000
261	A	261	TRP	0	0.035	0.014	18.653	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	262	ASN	0	-0.122	-0.116	21.622	0.016	0.016	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.093	0.059	20.684	0.010	0.010	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.028	-0.022	22.512	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	ASP	-1	-0.822	-0.907	25.899	-0.136	-0.136	0.000	0.000	0.000	0.000
266	A	266	SER	0	-0.074	-0.048	22.432	0.015	0.015	0.000	0.000	0.000	0.000
267	A	267	VAL	0	0.010	0.027	25.056	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.005	-0.009	26.887	0.010	0.010	0.000	0.000	0.000	0.000
269	A	269	PRO	0	-0.024	0.000	29.713	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.870	0.912	28.964	0.149	0.149	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.891	0.946	31.976	0.112	0.112	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.920	-0.957	33.199	-0.090	-0.090	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.053	0.025	33.647	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.867	-0.919	29.138	-0.135	-0.135	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.946	0.981	23.835	0.167	0.167	0.000	0.000	0.000	0.000
276	A	276	PRO	0	0.085	0.028	25.646	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.005	-0.002	20.942	-0.010	-0.010	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.060	-0.009	21.611	-0.018	-0.018	0.000	0.000	0.000	0.000
279	A	279	VAL	0	-0.022	-0.021	21.101	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.717	-0.798	17.710	-0.279	-0.279	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.002	-0.006	17.079	-0.035	-0.035	0.000	0.000	0.000	0.000
282	A	282	THR	0	-0.031	-0.018	17.967	0.001	0.001	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.011	-0.026	15.295	0.001	0.001	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.066	-0.033	13.305	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	285	GLN	0	-0.064	-0.029	13.571	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.037	-0.028	15.551	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	LEU	0	-0.010	0.000	10.597	0.004	0.004	0.000	0.000	0.000	0.000
288	A	288	ALA	0	-0.005	0.034	10.872	-0.068	-0.068	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.053	-0.028	11.896	0.031	0.031	0.000	0.000	0.000	0.000

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