FMO DATABASE

FMODB ID: 397RL

Calculation Name: 4J1J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J1J

Chain ID: A

ChEMBL ID:

UniProt ID: F2WAD7

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	OptHSide
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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2739777.101343
FMO2-HF: Nuclear repulsion	2648997.117799
FMO2-HF: Total energy	-90779.983544
FMO2-MP2: Total energy	-91046.418394

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:3:THR)

Summations of interaction energy for fragment #1(A:3:THR)

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.
6.344	-3.288	0.445	10.34	-1.152	-0.001

Interaction energy analysis for fragmet #1(A:3:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.017

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	5	PRO	0	-0.046	-0.017	2.963	6.910	-2.758	0.446	10.342	-1.120	-0.001
4	A	6	ASP	-1	-0.894	-0.937	4.982	-0.640	-0.604	-0.001	-0.002	-0.032	0.000
5	A	7	PHE	0	-0.043	-0.028	8.399	0.034	0.034	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.006	-0.009	8.717	0.157	0.157	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.034	-0.030	10.818	-0.122	-0.122	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.832	-0.911	13.850	0.535	0.535	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.947	-0.955	16.394	0.180	0.180	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.843	0.907	15.940	-0.428	-0.428	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.037	0.025	21.522	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.063	-0.033	25.193	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.002	0.005	27.085	0.001	0.001	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.008	-0.014	28.409	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.033	-0.015	32.102	0.002	0.002	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.033	0.026	33.956	0.002	0.002	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.051	-0.031	36.160	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.045	0.031	38.717	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.016	-0.015	40.412	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.030	0.002	43.991	0.000	0.000	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.828	-0.917	45.203	0.040	0.040	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.827	0.901	42.777	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.016	0.005	42.975	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.050	-0.052	43.683	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	MET	0	0.048	0.024	46.719	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.845	-0.890	43.197	0.056	0.056	0.000	0.000	0.000	0.000
27	A	29	PHE	0	-0.017	-0.011	43.053	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	ILE	0	0.032	0.011	44.750	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.046	-0.034	47.130	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.078	-0.042	43.193	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	TYR	0	-0.022	-0.021	39.286	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.029	0.020	46.125	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.914	0.960	49.147	-0.033	-0.033	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.012	0.013	47.473	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.044	0.005	47.339	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.078	0.049	50.469	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.106	0.040	52.375	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.845	-0.897	53.213	0.012	0.012	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.009	-0.030	48.201	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.001	0.013	48.366	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.912	0.954	49.573	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.030	-0.016	46.216	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.007	0.009	41.953	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	PHE	0	0.012	-0.004	45.631	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.037	-0.004	47.854	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.108	-0.068	43.318	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	HIS	0	0.080	0.057	41.434	0.000	0.000	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.900	0.924	40.069	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.941	0.971	39.695	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.048	0.039	38.314	0.000	0.000	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.934	0.966	36.397	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.872	-0.934	34.992	0.015	0.015	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.039	0.006	33.801	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.047	-0.025	32.281	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.807	0.913	29.985	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.012	0.010	29.327	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.030	0.003	28.245	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.024	0.012	23.027	0.007	0.007	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.899	0.952	24.087	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.098	0.046	24.063	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.850	-0.902	26.729	0.078	0.078	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.070	-0.057	29.971	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.846	-0.902	32.144	0.033	0.033	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.020	-0.008	35.197	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.004	-0.028	38.109	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.022	-0.005	40.655	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.066	0.037	44.737	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.030	-0.026	45.919	0.000	0.000	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.009	0.004	44.180	0.002	0.002	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.855	0.930	36.991	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.018	0.000	39.121	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.903	0.953	32.051	-0.064	-0.064	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.051	-0.020	34.931	0.003	0.003	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.016	0.001	30.170	0.001	0.001	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.032	-0.025	28.400	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.016	0.000	29.161	0.005	0.005	0.000	0.000	0.000	0.000
77	A	79	HIS	0	0.012	-0.003	30.560	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.002	-0.004	25.726	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.015	0.009	25.568	0.006	0.006	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.926	0.971	19.851	-0.091	-0.091	0.000	0.000	0.000	0.000
81	A	83	ASN	0	0.028	-0.005	22.141	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.916	1.008	23.528	-0.105	-0.105	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.764	-0.908	23.096	0.156	0.156	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.123	-0.073	24.885	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	87	PRO	0	-0.013	0.021	25.899	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.003	-0.013	29.015	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.045	0.026	32.243	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.840	-0.935	33.768	0.081	0.081	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.030	-0.018	35.637	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.008	0.021	34.047	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.027	0.024	36.105	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	THR	0	0.041	0.014	34.584	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.054	0.012	37.060	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.070	-0.038	38.952	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.838	0.904	36.795	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.003	0.019	40.921	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.001	-0.028	42.806	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.017	0.006	44.706	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.003	-0.015	41.660	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.024	0.010	46.041	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.011	0.020	48.878	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.804	0.883	50.327	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	105	TRP	0	0.067	0.024	50.896	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	CYS	0	-0.064	-0.034	52.472	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	PHE	0	-0.047	-0.029	54.723	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.739	-0.835	54.604	0.030	0.030	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.882	-0.933	56.411	0.020	0.020	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.075	-0.058	58.323	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.944	-0.973	60.598	0.022	0.022	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.108	-0.051	57.610	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.033	0.029	62.857	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.012	-0.005	65.164	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.023	-0.007	64.739	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.829	-0.916	61.125	0.016	0.016	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.823	-0.888	61.338	0.016	0.016	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.064	-0.033	62.580	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.801	-0.892	58.683	0.013	0.013	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.003	-0.015	56.654	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.801	0.883	58.358	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.051	-0.001	60.854	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.738	0.847	56.302	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.024	-0.006	53.050	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.015	-0.005	53.761	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.023	0.014	50.723	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	PRO	0	0.002	-0.009	49.477	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.029	-0.020	46.811	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.053	0.035	51.273	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.763	-0.861	54.731	0.012	0.012	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.073	-0.022	52.873	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.768	0.892	52.779	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.037	-0.033	56.861	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.091	-0.016	57.670	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.891	0.912	58.971	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	136	TRP	0	0.098	0.018	56.769	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.061	-0.019	61.826	0.001	0.001	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.833	-0.901	62.026	0.014	0.014	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.007	0.005	63.010	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.006	-0.001	59.124	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.058	0.040	57.836	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.007	-0.006	56.838	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.023	-0.040	56.259	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	LEU	0	-0.006	-0.010	53.698	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.006	0.003	52.598	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.033	-0.023	51.565	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.025	0.007	48.966	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	PRO	0	-0.005	-0.016	44.041	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.023	0.019	44.646	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.048	0.029	45.339	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.746	-0.849	44.354	0.044	0.044	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.133	-0.053	43.580	0.004	0.004	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.011	0.005	47.216	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.029	0.015	50.572	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.969	0.980	52.854	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.861	-0.911	54.603	0.031	0.031	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.017	-0.012	51.246	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.861	-0.932	56.160	0.023	0.023	0.000	0.000	0.000	0.000
157	A	159	PHE	0	-0.020	-0.028	54.510	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.042	-0.027	55.607	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.012	0.009	50.395	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.015	0.015	51.226	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.011	0.007	52.382	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	ILE	0	-0.003	-0.003	51.571	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.849	-0.934	48.089	0.033	0.033	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.008	-0.014	50.559	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	GLN	0	0.007	0.012	52.871	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.860	0.910	46.961	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.045	-0.011	48.258	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.025	-0.016	50.736	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.855	0.929	54.276	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.796	-0.861	51.052	0.016	0.016	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.033	0.031	50.062	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.105	-0.035	45.701	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.762	-0.869	42.137	0.038	0.038	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.054	0.011	44.791	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.088	-0.065	39.884	0.003	0.003	0.000	0.000	0.000	0.000
176	A	178	PHE	0	-0.032	-0.024	39.890	0.004	0.004	0.000	0.000	0.000	0.000
177	A	179	MET	0	0.013	0.012	42.842	0.000	0.000	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.933	0.963	37.280	-0.058	-0.058	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.817	0.902	40.688	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.063	0.029	42.989	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.013	-0.001	46.175	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.958	0.984	39.559	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.069	-0.028	43.293	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.928	0.953	47.245	-0.052	-0.052	0.000	0.000	0.000	0.000
185	A	187	TYR	0	0.006	0.010	49.983	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.044	0.020	53.485	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.016	-0.010	52.671	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.870	0.954	53.112	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.029	-0.001	49.587	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.053	0.021	48.718	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.899	-0.962	49.318	0.051	0.051	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.883	-0.916	52.050	0.037	0.037	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.012	-0.028	50.338	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	196	MET	0	-0.043	-0.024	49.319	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.035	-0.007	55.281	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.052	-0.048	58.325	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.841	-0.904	57.972	0.031	0.031	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.028	0.013	59.248	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.044	0.026	60.927	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.048	0.033	60.741	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.026	0.020	56.197	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.012	-0.011	59.449	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.045	-0.029	62.053	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.050	0.028	58.664	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.002	-0.012	57.636	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.908	0.957	60.029	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.013	0.002	61.783	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.028	0.005	56.740	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.066	-0.033	60.109	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.859	0.936	61.843	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.017	0.034	58.866	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	PRO	0	-0.009	-0.009	61.739	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.019	-0.023	53.605	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	ALA	0	0.026	0.012	57.102	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.851	0.932	58.151	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.029	0.028	58.575	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.068	0.036	59.000	0.000	0.000	0.000	0.000	0.000	0.000
218	A	220	PHE	0	-0.010	0.001	59.331	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.062	0.019	63.741	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.071	0.018	67.352	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.041	0.018	70.075	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.029	0.014	65.911	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.865	0.929	64.375	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	226	ASN	0	-0.042	-0.027	67.944	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	PHE	0	-0.012	0.000	67.478	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.030	0.003	63.628	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.002	0.011	67.464	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.879	0.938	69.382	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	231	PHE	0	-0.012	0.007	67.731	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	ASN	0	-0.043	-0.023	65.923	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	ILE	0	0.031	0.035	62.357	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	SER	0	-0.030	-0.010	63.162	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.036	0.018	60.581	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:3:THR)