FMO DATABASE

FMODB ID: LZ749

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2747198.359362
FMO2-HF: Nuclear repulsion	2656417.627119
FMO2-HF: Total energy	-90780.732243
FMO2-MP2: Total energy	-91047.111739

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.
4.817	-2.596	0.373	8.063	-1.023	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 : -0.029 / q_NPA : -0.022

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	-0.045	-0.010	2.875	5.250	-2.195	0.374	8.063	-0.992	0.001
4	A	6	ASP	-1	-0.876	-0.938	5.330	-0.463	-0.431	-0.001	0.000	-0.031	0.000
5	A	7	PHE	0	-0.057	-0.032	8.808	-0.027	-0.027	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.005	-0.007	8.780	0.210	0.210	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.021	-0.022	11.226	-0.139	-0.139	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.836	-0.903	14.482	0.572	0.572	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.925	-0.955	16.487	0.195	0.195	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.818	0.899	16.029	-0.469	-0.469	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.027	0.019	21.753	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	14	ALA	0	-0.045	-0.034	25.546	0.007	0.007	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.019	0.017	26.834	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.013	-0.010	28.543	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	17	SER	0	-0.032	-0.024	32.379	0.001	0.001	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.010	0.019	33.977	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.068	-0.040	36.062	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.027	-0.008	39.050	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	21	ASN	0	0.012	0.005	40.650	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.002	0.000	44.233	0.000	0.000	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.797	-0.909	45.544	0.040	0.040	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.827	0.902	42.635	-0.061	-0.061	0.000	0.000	0.000	0.000
23	A	25	GLY	0	0.015	0.003	42.942	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	TYR	0	-0.063	-0.065	43.680	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	27	MET	0	0.058	0.031	46.716	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.850	-0.889	43.026	0.056	0.056	0.000	0.000	0.000	0.000
27	A	29	PHE	0	-0.015	-0.012	42.966	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	30	ILE	0	0.023	0.011	44.731	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	31	THR	0	-0.034	-0.024	46.876	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	32	ALA	0	-0.065	-0.033	42.948	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	TYR	0	0.016	-0.013	38.956	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.030	0.014	45.790	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.891	0.946	48.675	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.005	0.016	47.339	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	37	ILE	0	-0.038	0.006	47.441	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.081	0.048	50.317	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.099	0.047	52.290	0.000	0.000	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.834	-0.895	53.373	0.009	0.009	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.025	-0.033	48.410	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.010	0.002	48.351	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.898	0.949	49.686	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.041	-0.022	46.238	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.010	0.013	41.923	0.000	0.000	0.000	0.000	0.000	0.000
44	A	46	PHE	0	0.020	0.003	45.779	0.000	0.000	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.022	0.005	47.911	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	ASN	0	-0.081	-0.065	43.595	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	49	HIS	0	0.057	0.046	41.249	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.900	0.928	40.253	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.914	0.954	39.604	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.042	0.043	38.094	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.934	0.967	36.384	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.866	-0.937	35.061	0.015	0.015	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.035	0.004	33.865	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.056	-0.033	31.996	0.001	0.001	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.824	0.917	30.449	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.030	0.022	29.443	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.007	0.013	28.121	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	PRO	0	0.023	0.018	23.072	0.010	0.010	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.871	0.937	23.685	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	62	VAL	0	0.100	0.034	23.957	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.828	-0.877	26.726	0.068	0.068	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.063	-0.054	29.523	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.828	-0.881	32.064	0.026	0.026	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.011	-0.004	34.989	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.007	-0.012	37.971	0.002	0.002	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.023	-0.004	40.458	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.077	0.037	44.844	0.001	0.001	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.022	-0.018	46.179	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.004	0.011	44.295	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.817	0.885	36.887	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.002	-0.014	39.193	0.002	0.002	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.867	0.925	31.739	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.043	-0.019	34.887	0.003	0.003	0.000	0.000	0.000	0.000
74	A	76	VAL	0	0.026	0.006	30.157	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	ASN	0	-0.016	-0.015	28.143	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	78	ASN	0	0.007	0.002	29.019	0.004	0.004	0.000	0.000	0.000	0.000
77	A	79	HIS	0	-0.005	-0.010	30.670	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.029	0.012	25.606	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	81	PRO	0	-0.020	-0.024	25.851	0.008	0.008	0.000	0.000	0.000	0.000
80	A	82	ARG	1	0.890	0.946	20.843	-0.072	-0.072	0.000	0.000	0.000	0.000
81	A	83	ASN	0	0.054	0.026	22.516	-0.023	-0.023	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.889	0.958	23.818	-0.121	-0.121	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.739	-0.856	23.456	0.155	0.155	0.000	0.000	0.000	0.000
84	A	86	ASN	0	-0.103	-0.071	25.320	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.020	0.027	26.108	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.020	-0.014	29.031	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.047	0.018	32.073	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.815	-0.917	33.753	0.083	0.083	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.010	-0.003	35.822	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.000	0.019	34.272	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	93	ILE	0	0.025	0.022	36.213	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	94	THR	0	0.036	0.022	34.309	0.000	0.000	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.025	0.001	36.848	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	HIS	0	-0.069	-0.042	38.983	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.811	0.901	36.588	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.023	0.021	40.911	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.014	-0.031	42.798	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.026	0.012	44.811	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.008	-0.011	41.592	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	LEU	0	0.026	0.010	45.830	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	ALA	0	0.022	0.023	48.766	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.785	0.884	50.357	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	105	TRP	0	0.060	0.019	50.962	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	CYS	0	-0.064	-0.031	52.404	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	107	PHE	0	-0.046	-0.027	54.838	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.725	-0.832	54.584	0.030	0.030	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.888	-0.938	56.298	0.019	0.019	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.082	-0.055	58.207	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.945	-0.967	60.592	0.022	0.022	0.000	0.000	0.000	0.000
110	A	112	HIS	0	-0.097	-0.049	57.393	0.001	0.001	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.034	0.025	62.765	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	GLN	0	0.027	0.002	64.831	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.040	-0.010	64.653	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.832	-0.915	61.126	0.015	0.015	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.823	-0.898	61.051	0.016	0.016	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.046	-0.021	62.238	0.000	0.000	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.820	-0.895	58.204	0.011	0.011	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.000	-0.014	56.606	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.823	0.891	58.260	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.059	-0.012	60.733	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.737	0.845	56.194	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	124	VAL	0	-0.005	0.001	52.991	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.009	0.001	53.629	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	ILE	0	0.019	0.010	50.644	0.001	0.001	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.007	-0.013	49.765	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	LEU	0	-0.029	-0.014	47.327	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	129	ALA	0	0.046	0.040	51.721	0.000	0.000	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.746	-0.851	55.321	0.012	0.012	0.000	0.000	0.000	0.000
129	A	131	ALA	0	-0.078	-0.028	53.091	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.773	0.884	53.255	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.038	-0.035	57.188	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	CYS	0	-0.089	-0.024	58.129	0.000	0.000	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.876	0.901	59.194	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	136	TRP	0	0.060	0.000	56.654	0.001	0.001	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.045	-0.007	61.679	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	ASP	-1	-0.814	-0.891	62.448	0.015	0.015	0.000	0.000	0.000	0.000
137	A	139	GLY	0	0.035	0.011	62.914	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.001	0.007	59.533	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.055	0.034	57.841	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.006	-0.014	56.958	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.028	-0.041	56.136	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	LEU	0	0.005	-0.002	53.662	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	ALA	0	-0.010	0.000	52.666	0.002	0.002	0.000	0.000	0.000	0.000
144	A	146	PHE	0	-0.021	-0.013	51.923	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	ALA	0	-0.002	0.011	48.822	0.000	0.000	0.000	0.000	0.000	0.000
146	A	148	PRO	0	-0.047	-0.030	44.317	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	GLY	0	0.042	0.024	45.041	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.042	0.023	45.736	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.727	-0.851	44.813	0.046	0.046	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.123	-0.049	43.612	0.004	0.004	0.000	0.000	0.000	0.000
151	A	153	PHE	0	0.035	0.017	47.242	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.003	0.009	50.916	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	155	LYS	1	0.883	0.926	52.743	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.843	-0.896	54.760	0.032	0.032	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.034	-0.018	51.553	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.830	-0.913	55.975	0.024	0.024	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.029	-0.004	54.642	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	160	TYR	0	-0.025	-0.029	55.525	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	PRO	0	0.003	0.005	50.622	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	LEU	0	0.020	0.020	51.467	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.004	0.005	52.741	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	ILE	0	-0.014	-0.001	51.689	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.867	-0.945	48.329	0.037	0.037	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.008	-0.009	50.921	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	GLN	0	0.019	0.016	53.500	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.854	0.898	46.896	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.029	-0.006	48.767	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.030	-0.021	51.151	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	171	LYS	1	0.842	0.923	54.580	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.810	-0.867	51.172	0.018	0.018	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.027	0.026	50.417	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.100	-0.025	45.861	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.767	-0.879	42.368	0.045	0.045	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.047	0.015	45.263	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.107	-0.073	40.442	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	PHE	0	0.003	-0.008	40.640	0.003	0.003	0.000	0.000	0.000	0.000
177	A	179	MET	0	0.022	0.013	43.143	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.931	0.966	37.983	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.787	0.903	41.049	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	182	VAL	0	0.062	0.025	43.404	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.010	-0.008	46.788	0.000	0.000	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.960	0.986	39.707	-0.078	-0.078	0.000	0.000	0.000	0.000
183	A	185	GLN	0	-0.026	-0.009	43.354	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	ARG	1	0.911	0.950	47.227	-0.056	-0.056	0.000	0.000	0.000	0.000
185	A	187	TYR	0	-0.013	-0.010	49.974	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.051	0.024	53.472	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	189	THR	0	-0.002	-0.010	52.456	0.002	0.002	0.000	0.000	0.000	0.000
188	A	190	LYS	1	0.799	0.916	52.789	-0.036	-0.036	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.016	-0.041	49.418	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.057	0.015	49.050	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	ASP	-1	-0.843	-0.912	49.696	0.055	0.055	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.809	-0.863	52.459	0.040	0.040	0.000	0.000	0.000	0.000
193	A	195	TRP	0	-0.019	-0.026	50.179	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	196	MET	0	-0.058	-0.037	49.578	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.036	-0.007	55.562	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.032	-0.045	58.708	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.823	-0.885	57.958	0.033	0.033	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.008	0.014	59.473	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	201	THR	0	0.054	0.026	60.994	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.031	0.030	60.737	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.020	0.015	56.318	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.022	-0.022	59.459	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	SER	0	-0.037	-0.026	62.243	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.057	0.031	58.765	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	VAL	0	-0.008	-0.014	57.743	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	LYS	1	0.895	0.948	60.162	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	209	VAL	0	0.018	0.013	62.097	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.026	0.005	56.962	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.073	-0.035	60.358	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	212	LYS	1	0.884	0.944	62.226	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.017	0.029	59.011	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	214	PRO	0	-0.014	-0.013	61.959	0.000	0.000	0.000	0.000	0.000	0.000
213	A	215	TRP	0	0.081	0.023	53.947	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.005	-0.004	57.278	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	LYS	1	0.874	0.936	58.561	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	218	ALA	0	0.034	0.032	58.892	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	219	GLY	0	0.023	0.019	60.211	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.000	-0.004	59.685	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	221	THR	0	0.068	0.023	63.830	0.001	0.001	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.043	0.012	67.407	0.000	0.000	0.000	0.000	0.000	0.000
221	A	223	ALA	0	0.036	0.014	70.401	0.000	0.000	0.000	0.000	0.000	0.000
222	A	224	ALA	0	0.027	0.013	65.930	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.862	0.925	64.758	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	226	ASN	0	0.015	0.007	68.125	0.000	0.000	0.000	0.000	0.000	0.000
225	A	227	PHE	0	0.029	0.027	67.655	0.000	0.000	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.025	0.006	63.675	0.000	0.000	0.000	0.000	0.000	0.000
227	A	229	ALA	0	0.011	0.012	67.522	0.000	0.000	0.000	0.000	0.000	0.000
228	A	230	LYS	1	0.827	0.907	69.593	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	231	PHE	0	-0.006	0.010	67.991	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	ASN	0	-0.047	-0.028	66.082	0.000	0.000	0.000	0.000	0.000	0.000
231	A	233	ILE	0	0.052	0.046	62.444	0.001	0.001	0.000	0.000	0.000	0.000
232	A	234	SER	0	0.014	0.005	63.228	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	VAL	0	-0.065	-0.029	60.609	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)