FMO DATABASE

FMODB ID: VR2Q1

Calculation Name: 4J4U-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4J4U

Chain ID: A

ChEMBL ID:

UniProt ID: I6WJ72

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	247
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2896844.846364
FMO2-HF: Nuclear repulsion	2801205.549058
FMO2-HF: Total energy	-95639.297306
FMO2-MP2: Total energy	-95915.793225

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:ACE )

Summations of interaction energy for fragment #1(A:-1:ACE )

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.
10.681	-0.692	22.94	-6.172	-5.393	-0.035

Interaction energy analysis for fragmet #1(A:-1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.058

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	1	MET	0	-0.020	0.000	3.023	1.162	1.629	0.017	0.294	-0.778	0.000
4	A	2	SER	0	0.026	0.014	4.991	0.077	0.077	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.904	-0.982	5.856	-0.625	-0.625	0.000	0.000	0.000	0.000
6	A	4	TRP	0	0.033	0.017	7.036	-0.093	-0.093	0.000	0.000	0.000	0.000
7	A	5	SER	0	-0.024	-0.005	2.550	3.052	1.678	4.739	-1.933	-1.431	-0.009
8	A	6	ARG	1	0.979	1.003	2.501	-0.552	-0.152	2.218	-1.414	-1.204	-0.016
9	A	7	ILE	0	0.028	0.031	4.379	0.281	0.381	0.000	-0.009	-0.090	0.000
10	A	8	ALA	0	-0.036	-0.015	3.866	0.010	0.097	0.001	-0.021	-0.066	0.000
11	A	9	VAL	0	-0.046	0.028	2.046	8.588	-2.526	15.965	-3.064	-1.787	-0.010
12	A	10	GLU	-1	-0.871	-0.938	4.825	-0.717	-0.656	0.000	-0.025	-0.037	0.000
13	A	11	PHE	0	-0.069	-0.040	8.039	0.128	0.128	0.000	0.000	0.000	0.000
14	A	12	GLY	0	-0.051	-0.027	8.219	0.057	0.057	0.000	0.000	0.000	0.000
15	A	13	GLU	-1	-0.953	-0.971	8.448	-0.626	-0.626	0.000	0.000	0.000	0.000
16	A	14	GLN	0	-0.103	-0.033	10.870	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	15	GLN	0	0.006	0.000	14.080	0.038	0.038	0.000	0.000	0.000	0.000
18	A	16	LEU	0	-0.012	-0.007	16.296	0.004	0.004	0.000	0.000	0.000	0.000
19	A	17	ASN	0	0.045	0.041	19.301	0.000	0.000	0.000	0.000	0.000	0.000
20	A	18	LEU	0	0.026	-0.014	22.647	0.007	0.007	0.000	0.000	0.000	0.000
21	A	19	THR	0	-0.015	-0.004	24.752	0.003	0.003	0.000	0.000	0.000	0.000
22	A	20	GLU	-1	-0.892	-0.954	22.416	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	21	LEU	0	-0.012	-0.005	19.761	0.006	0.006	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.940	-0.974	23.950	0.030	0.030	0.000	0.000	0.000	0.000
25	A	23	ASP	-1	-0.898	-0.949	27.371	0.010	0.010	0.000	0.000	0.000	0.000
26	A	24	PHE	0	0.015	0.014	21.967	0.004	0.004	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.032	-0.008	26.007	0.004	0.004	0.000	0.000	0.000	0.000
28	A	26	ARG	1	0.845	0.910	27.152	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	27	GLU	-1	-0.963	-0.979	28.675	0.018	0.018	0.000	0.000	0.000	0.000
30	A	28	LEU	0	-0.069	-0.039	25.051	0.002	0.002	0.000	0.000	0.000	0.000
31	A	29	ALA	0	-0.045	0.006	29.155	0.004	0.004	0.000	0.000	0.000	0.000
32	A	30	TYR	0	-0.036	-0.022	30.972	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	31	GLU	-1	-0.787	-0.882	33.581	0.022	0.022	0.000	0.000	0.000	0.000
34	A	32	GLY	0	-0.044	-0.007	36.913	0.001	0.001	0.000	0.000	0.000	0.000
35	A	33	LEU	0	-0.080	-0.062	39.970	0.000	0.000	0.000	0.000	0.000	0.000
36	A	34	ASP	-1	-0.749	-0.869	41.172	0.016	0.016	0.000	0.000	0.000	0.000
37	A	35	PRO	0	-0.013	-0.024	42.796	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	36	ALA	0	0.019	0.019	45.491	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	37	LEU	0	0.013	0.015	43.095	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	38	ILE	0	-0.005	-0.005	45.850	0.000	0.000	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.004	-0.010	48.612	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.861	0.928	48.229	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	41	LYS	1	0.968	0.992	49.263	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	42	LEU	0	-0.042	-0.011	51.263	0.000	0.000	0.000	0.000	0.000	0.000
45	A	43	LYS	1	0.963	0.969	54.238	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.886	-0.922	52.246	0.009	0.009	0.000	0.000	0.000	0.000
47	A	45	THR	0	-0.074	-0.052	53.968	0.000	0.000	0.000	0.000	0.000	0.000
48	A	46	GLY	0	-0.025	-0.006	56.550	0.000	0.000	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.045	0.036	59.436	0.000	0.000	0.000	0.000	0.000	0.000
50	A	48	ASP	-1	-0.866	-0.947	61.445	0.007	0.007	0.000	0.000	0.000	0.000
51	A	49	ASP	-1	-0.979	-0.998	63.159	0.009	0.009	0.000	0.000	0.000	0.000
52	A	50	TRP	0	0.042	0.035	55.987	0.001	0.001	0.000	0.000	0.000	0.000
53	A	51	VAL	0	-0.018	-0.011	59.521	0.001	0.001	0.000	0.000	0.000	0.000
54	A	52	LYS	1	0.930	0.947	61.312	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	53	ASP	-1	-0.769	-0.866	60.314	0.011	0.011	0.000	0.000	0.000	0.000
56	A	54	THR	0	0.028	0.001	55.920	0.001	0.001	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.937	0.975	57.824	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	56	PHE	0	-0.012	0.003	59.774	0.000	0.000	0.000	0.000	0.000	0.000
59	A	57	ILE	0	0.024	0.011	54.601	0.001	0.001	0.000	0.000	0.000	0.000
60	A	58	ILE	0	-0.027	-0.001	55.145	0.001	0.001	0.000	0.000	0.000	0.000
61	A	59	VAL	0	0.039	0.020	56.799	0.001	0.001	0.000	0.000	0.000	0.000
62	A	60	PHE	0	0.005	0.015	54.586	0.000	0.000	0.000	0.000	0.000	0.000
63	A	61	ALA	0	0.016	0.006	52.787	0.001	0.001	0.000	0.000	0.000	0.000
64	A	62	LEU	0	-0.076	-0.024	54.239	0.001	0.001	0.000	0.000	0.000	0.000
65	A	63	THR	0	-0.022	-0.022	56.129	0.001	0.001	0.000	0.000	0.000	0.000
66	A	64	ARG	1	0.820	0.903	56.735	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	65	GLY	0	0.002	0.030	52.491	0.001	0.001	0.000	0.000	0.000	0.000
68	A	66	ASN	0	0.072	-0.008	47.316	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	67	LYS	1	0.932	0.971	49.816	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.050	0.016	52.727	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.097	0.060	54.589	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	70	LYS	1	0.922	0.975	54.304	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	71	ALA	0	-0.021	-0.009	56.854	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	72	SER	0	-0.008	-0.015	58.653	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	73	GLY	0	0.035	0.039	60.478	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	74	LYS	1	0.863	0.935	60.967	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	75	MET	0	-0.004	0.007	60.628	0.000	0.000	0.000	0.000	0.000	0.000
78	A	76	SER	0	0.056	0.030	64.994	0.000	0.000	0.000	0.000	0.000	0.000
79	A	77	ASN	0	0.117	0.040	66.882	0.000	0.000	0.000	0.000	0.000	0.000
80	A	78	SER	0	-0.035	-0.015	67.902	0.000	0.000	0.000	0.000	0.000	0.000
81	A	79	GLY	0	0.050	0.025	65.518	0.000	0.000	0.000	0.000	0.000	0.000
82	A	80	SER	0	0.010	-0.025	63.158	0.000	0.000	0.000	0.000	0.000	0.000
83	A	81	LYS	1	0.962	0.975	63.208	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	82	ARG	1	0.872	0.933	63.571	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.005	0.010	57.425	0.000	0.000	0.000	0.000	0.000	0.000
86	A	84	MET	0	0.031	0.004	57.834	0.001	0.001	0.000	0.000	0.000	0.000
87	A	85	ALA	0	0.014	0.024	59.704	0.000	0.000	0.000	0.000	0.000	0.000
88	A	86	LEU	0	-0.044	-0.023	58.521	0.000	0.000	0.000	0.000	0.000	0.000
89	A	87	GLN	0	-0.011	-0.017	53.092	0.000	0.000	0.000	0.000	0.000	0.000
90	A	88	GLU	-1	-0.930	-0.951	55.349	0.013	0.013	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.851	0.923	56.632	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	90	TYR	0	-0.074	-0.057	53.902	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	91	GLY	0	0.013	0.024	51.943	0.000	0.000	0.000	0.000	0.000	0.000
94	A	92	LEU	0	-0.090	-0.027	50.588	0.001	0.001	0.000	0.000	0.000	0.000
95	A	93	VAL	0	0.040	0.012	46.302	0.000	0.000	0.000	0.000	0.000	0.000
96	A	94	GLU	-1	-0.865	-0.958	48.970	0.023	0.023	0.000	0.000	0.000	0.000
97	A	95	ARG	1	0.894	0.929	42.572	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	96	ALA	0	0.011	0.011	42.244	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	97	GLU	-1	-0.938	-0.949	39.861	0.032	0.032	0.000	0.000	0.000	0.000
100	A	98	THR	0	0.075	0.036	38.461	0.001	0.001	0.000	0.000	0.000	0.000
101	A	99	ARG	1	0.918	0.939	36.361	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	100	LEU	0	0.034	0.012	40.323	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	101	SER	0	-0.067	-0.015	42.583	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	102	ILE	0	0.070	0.034	45.025	0.001	0.001	0.000	0.000	0.000	0.000
105	A	103	THR	0	0.012	0.028	46.077	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	104	PRO	0	0.030	0.007	48.864	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	105	VAL	0	0.021	-0.003	47.776	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	106	ARG	1	0.854	0.917	40.424	-0.027	-0.027	0.000	0.000	0.000	0.000
109	A	107	VAL	0	0.017	0.018	47.825	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	108	ALA	0	-0.012	-0.009	51.183	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	109	GLN	0	0.005	0.000	44.705	0.000	0.000	0.000	0.000	0.000	0.000
112	A	110	SER	0	0.021	0.010	48.299	0.000	0.000	0.000	0.000	0.000	0.000
113	A	111	LEU	0	-0.049	-0.013	49.609	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	112	PRO	0	0.037	0.021	49.661	0.000	0.000	0.000	0.000	0.000	0.000
115	A	113	THR	0	0.047	0.012	52.356	0.000	0.000	0.000	0.000	0.000	0.000
116	A	114	TRP	0	-0.018	-0.006	55.515	0.000	0.000	0.000	0.000	0.000	0.000
117	A	115	THR	0	0.013	-0.030	53.510	0.000	0.000	0.000	0.000	0.000	0.000
118	A	116	CYS	0	0.016	0.029	53.710	0.000	0.000	0.000	0.000	0.000	0.000
119	A	117	ALA	0	-0.007	0.000	56.242	0.000	0.000	0.000	0.000	0.000	0.000
120	A	118	ALA	0	-0.022	-0.010	59.226	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	ALA	0	-0.004	-0.015	56.922	0.000	0.000	0.000	0.000	0.000	0.000
122	A	120	ALA	0	0.031	0.009	59.030	0.000	0.000	0.000	0.000	0.000	0.000
123	A	121	ALA	0	-0.047	-0.021	61.401	0.000	0.000	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.003	0.011	61.525	0.000	0.000	0.000	0.000	0.000	0.000
125	A	123	LYS	1	1.010	1.009	61.269	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.951	-0.987	62.185	0.014	0.014	0.000	0.000	0.000	0.000
127	A	125	TYR	0	-0.067	-0.040	62.814	0.000	0.000	0.000	0.000	0.000	0.000
128	A	126	LEU	0	-0.082	-0.026	57.317	0.001	0.001	0.000	0.000	0.000	0.000
129	A	127	PRO	0	-0.020	-0.002	55.386	0.000	0.000	0.000	0.000	0.000	0.000
130	A	128	VAL	0	-0.014	-0.007	53.808	0.001	0.001	0.000	0.000	0.000	0.000
131	A	129	GLY	0	0.069	0.034	56.583	0.000	0.000	0.000	0.000	0.000	0.000
132	A	130	PRO	0	0.015	-0.008	59.228	0.000	0.000	0.000	0.000	0.000	0.000
133	A	131	ALA	0	0.002	0.021	61.751	0.000	0.000	0.000	0.000	0.000	0.000
134	A	132	VAL	0	0.032	0.005	55.932	0.000	0.000	0.000	0.000	0.000	0.000
135	A	133	MET	0	-0.025	-0.010	54.565	0.001	0.001	0.000	0.000	0.000	0.000
136	A	134	ASN	0	0.051	-0.002	58.234	0.000	0.000	0.000	0.000	0.000	0.000
137	A	135	LEU	0	-0.065	0.002	58.914	0.000	0.000	0.000	0.000	0.000	0.000
138	A	136	LYS	1	0.883	0.949	53.582	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	137	VAL	0	-0.003	0.001	56.295	0.000	0.000	0.000	0.000	0.000	0.000
140	A	138	GLU	-1	-0.915	-0.948	59.226	0.014	0.014	0.000	0.000	0.000	0.000
141	A	139	ASN	0	-0.055	-0.036	61.263	0.000	0.000	0.000	0.000	0.000	0.000
142	A	140	TYR	0	0.011	-0.003	52.191	0.000	0.000	0.000	0.000	0.000	0.000
143	A	141	PRO	0	0.044	0.010	56.204	0.000	0.000	0.000	0.000	0.000	0.000
144	A	142	PRO	0	0.042	-0.005	57.176	0.001	0.001	0.000	0.000	0.000	0.000
145	A	143	GLU	-1	-0.889	-0.947	56.600	0.014	0.014	0.000	0.000	0.000	0.000
146	A	144	MET	0	-0.049	-0.026	52.945	0.001	0.001	0.000	0.000	0.000	0.000
147	A	145	MET	0	-0.061	0.013	52.945	0.001	0.001	0.000	0.000	0.000	0.000
148	A	146	CYS	0	-0.011	-0.002	52.791	0.000	0.000	0.000	0.000	0.000	0.000
149	A	147	MET	0	0.031	0.035	45.128	0.000	0.000	0.000	0.000	0.000	0.000
150	A	148	ALA	0	0.005	0.002	47.796	0.001	0.001	0.000	0.000	0.000	0.000
151	A	149	PHE	0	0.059	0.006	49.696	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.053	0.033	46.179	0.000	0.000	0.000	0.000	0.000	0.000
153	A	151	SER	0	-0.025	-0.009	46.103	0.000	0.000	0.000	0.000	0.000	0.000
154	A	152	LEU	0	-0.075	-0.044	47.150	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	153	ILE	0	-0.022	0.012	45.997	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	154	PRO	0	0.009	0.016	46.831	0.000	0.000	0.000	0.000	0.000	0.000
157	A	155	THR	0	0.029	0.014	42.119	0.000	0.000	0.000	0.000	0.000	0.000
158	A	156	ALA	0	0.025	0.021	44.705	0.000	0.000	0.000	0.000	0.000	0.000
159	A	157	GLY	0	-0.020	-0.008	47.029	0.000	0.000	0.000	0.000	0.000	0.000
160	A	158	VAL	0	-0.045	-0.029	47.983	0.000	0.000	0.000	0.000	0.000	0.000
161	A	159	SER	0	0.037	0.016	47.967	0.000	0.000	0.000	0.000	0.000	0.000
162	A	160	GLU	-1	-0.846	-0.928	40.847	0.020	0.020	0.000	0.000	0.000	0.000
163	A	161	ALA	0	-0.012	-0.010	45.020	0.001	0.001	0.000	0.000	0.000	0.000
164	A	162	THR	0	0.041	0.021	47.132	0.001	0.001	0.000	0.000	0.000	0.000
165	A	163	THR	0	-0.003	-0.015	44.204	0.000	0.000	0.000	0.000	0.000	0.000
166	A	164	LYS	1	0.907	0.958	41.843	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	165	THR	0	0.013	0.005	45.405	0.001	0.001	0.000	0.000	0.000	0.000
168	A	166	LEU	0	-0.026	-0.020	48.556	0.001	0.001	0.000	0.000	0.000	0.000
169	A	167	MET	0	0.011	0.013	41.254	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	GLU	-1	-0.803	-0.845	45.148	0.026	0.026	0.000	0.000	0.000	0.000
171	A	169	ALA	0	0.023	0.003	47.196	0.000	0.000	0.000	0.000	0.000	0.000
172	A	170	TYR	0	-0.065	-0.065	46.677	0.000	0.000	0.000	0.000	0.000	0.000
173	A	171	SER	0	-0.022	-0.069	45.328	0.001	0.001	0.000	0.000	0.000	0.000
174	A	172	LEU	0	-0.007	0.015	47.264	0.001	0.001	0.000	0.000	0.000	0.000
175	A	173	TRP	0	0.014	0.002	49.338	0.001	0.001	0.000	0.000	0.000	0.000
176	A	174	GLN	0	-0.015	0.007	45.503	0.001	0.001	0.000	0.000	0.000	0.000
177	A	175	ASP	-1	-0.844	-0.896	46.515	0.031	0.031	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.008	-0.004	47.573	0.000	0.000	0.000	0.000	0.000	0.000
179	A	177	PHE	0	-0.025	-0.016	48.502	0.000	0.000	0.000	0.000	0.000	0.000
180	A	178	THR	0	0.015	-0.019	44.602	0.000	0.000	0.000	0.000	0.000	0.000
181	A	179	LYS	1	0.902	0.958	47.536	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	180	THR	0	-0.044	-0.012	49.523	0.000	0.000	0.000	0.000	0.000	0.000
183	A	181	ILE	0	-0.036	-0.019	49.220	0.000	0.000	0.000	0.000	0.000	0.000
184	A	182	ASN	0	-0.105	-0.062	44.721	0.001	0.001	0.000	0.000	0.000	0.000
185	A	183	VAL	0	-0.002	-0.022	48.345	0.000	0.000	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.948	0.965	40.931	-0.043	-0.043	0.000	0.000	0.000	0.000
187	A	185	MET	0	0.024	0.026	40.220	0.001	0.001	0.000	0.000	0.000	0.000
188	A	186	ARG	1	0.879	0.957	45.019	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	187	GLY	0	0.041	0.019	46.790	0.000	0.000	0.000	0.000	0.000	0.000
190	A	188	ALA	0	-0.020	0.018	42.074	0.001	0.001	0.000	0.000	0.000	0.000
191	A	189	SER	0	-0.011	-0.012	40.633	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	190	LYS	1	0.909	0.930	42.909	-0.031	-0.031	0.000	0.000	0.000	0.000
193	A	191	THR	0	0.023	0.005	37.176	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	192	GLU	-1	-0.872	-0.933	37.883	0.052	0.052	0.000	0.000	0.000	0.000
195	A	193	VAL	0	-0.017	-0.001	39.588	0.000	0.000	0.000	0.000	0.000	0.000
196	A	194	TYR	0	0.011	0.038	37.581	0.000	0.000	0.000	0.000	0.000	0.000
197	A	195	ASN	0	0.046	0.011	35.495	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	196	SER	0	-0.126	-0.070	37.071	0.000	0.000	0.000	0.000	0.000	0.000
199	A	197	PHE	0	0.008	-0.021	39.066	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	198	ARG	1	0.896	0.962	30.857	-0.057	-0.057	0.000	0.000	0.000	0.000
201	A	199	ASP	-1	-0.820	-0.918	33.334	0.049	0.049	0.000	0.000	0.000	0.000
202	A	200	PRO	0	-0.042	-0.023	36.534	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	201	LEU	0	-0.001	0.006	39.723	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	202	HIS	0	0.065	0.026	35.217	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	203	ALA	0	0.013	0.006	37.260	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	204	ALA	0	-0.060	-0.023	38.747	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	205	VAL	0	-0.005	-0.005	41.671	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	206	ASN	0	-0.039	-0.040	38.285	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	207	SER	0	-0.004	0.031	39.945	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	208	VAL	0	0.054	0.014	40.733	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	209	PHE	0	-0.032	-0.006	43.229	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	210	PHE	0	0.011	-0.011	45.439	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	211	PRO	0	0.059	0.041	47.726	0.001	0.001	0.000	0.000	0.000	0.000
214	A	212	ASN	0	0.105	0.027	45.206	0.001	0.001	0.000	0.000	0.000	0.000
215	A	213	ASP	-1	-0.826	-0.901	49.358	0.009	0.009	0.000	0.000	0.000	0.000
216	A	214	VAL	0	-0.031	-0.021	52.687	0.000	0.000	0.000	0.000	0.000	0.000
217	A	215	ARG	1	0.737	0.874	44.748	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	216	VAL	0	0.061	0.033	51.685	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	LYS	1	0.990	0.999	54.084	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	218	TRP	0	-0.019	-0.015	55.609	0.000	0.000	0.000	0.000	0.000	0.000
221	A	219	LEU	0	0.052	-0.006	52.016	0.000	0.000	0.000	0.000	0.000	0.000
222	A	220	LYS	1	0.795	0.913	56.521	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	221	ALA	0	-0.077	-0.032	59.301	0.000	0.000	0.000	0.000	0.000	0.000
224	A	222	LYS	1	0.860	0.944	58.806	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	223	GLY	0	0.011	0.025	60.867	0.000	0.000	0.000	0.000	0.000	0.000
226	A	224	ILE	0	-0.034	-0.007	54.788	0.000	0.000	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.036	-0.013	53.144	0.001	0.001	0.000	0.000	0.000	0.000
228	A	226	GLY	0	0.071	0.045	57.333	0.000	0.000	0.000	0.000	0.000	0.000
229	A	227	PRO	0	0.032	-0.013	59.218	0.000	0.000	0.000	0.000	0.000	0.000
230	A	228	ASP	-1	-0.846	-0.935	58.650	0.010	0.010	0.000	0.000	0.000	0.000
231	A	229	GLY	0	-0.064	-0.023	55.545	0.000	0.000	0.000	0.000	0.000	0.000
232	A	230	VAL	0	0.015	0.019	54.000	0.001	0.001	0.000	0.000	0.000	0.000
233	A	231	PRO	0	0.000	-0.016	52.551	0.000	0.000	0.000	0.000	0.000	0.000
234	A	232	SER	0	0.002	0.000	55.376	0.000	0.000	0.000	0.000	0.000	0.000
235	A	233	ARG	1	1.017	0.997	57.398	-0.012	-0.012	0.000	0.000	0.000	0.000
236	A	234	ALA	0	0.041	0.014	58.240	0.001	0.001	0.000	0.000	0.000	0.000
237	A	235	ALA	0	0.002	0.006	53.979	0.001	0.001	0.000	0.000	0.000	0.000
238	A	236	GLU	-1	-0.849	-0.939	53.434	0.018	0.018	0.000	0.000	0.000	0.000
239	A	237	VAL	0	-0.028	0.002	54.163	0.001	0.001	0.000	0.000	0.000	0.000
240	A	238	ALA	0	0.022	0.012	53.694	0.001	0.001	0.000	0.000	0.000	0.000
241	A	239	ALA	0	0.025	0.008	50.092	0.001	0.001	0.000	0.000	0.000	0.000
242	A	240	ALA	0	-0.044	-0.035	50.066	0.001	0.001	0.000	0.000	0.000	0.000
243	A	241	ALA	0	-0.030	-0.015	51.443	0.001	0.001	0.000	0.000	0.000	0.000
244	A	242	TYR	0	0.062	0.028	43.585	0.001	0.001	0.000	0.000	0.000	0.000
245	A	243	ARG	1	0.879	0.935	46.251	-0.021	-0.021	0.000	0.000	0.000	0.000
246	A	244	ASN	0	-0.097	-0.037	47.367	0.002	0.002	0.000	0.000	0.000	0.000
247	A	245	LEU	-1	-0.950	-0.960	46.214	0.028	0.028	0.000	0.000	0.000	0.000

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