FMO DATABASE

FMODB ID: JQYL9

Calculation Name: 4MUP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MUP

Chain ID: A

ChEMBL ID:

UniProt ID: A9CEQ7

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4052191.07663
FMO2-HF: Nuclear repulsion	3943210.228857
FMO2-HF: Total energy	-108980.847773
FMO2-MP2: Total energy	-109300.096849

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:6:ARG)

Summations of interaction energy for fragment #1(A:6:ARG)

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.
-149.534	-134.439	16.329	-10.421	-21.005	-0.096

Interaction energy analysis for fragmet #1(A:6:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.901 / q_NPA : 0.953

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	8	LEU	0	0.005	0.001	3.241	-3.124	-0.726	0.080	-0.854	-1.624	0.002
4	A	9	SER	0	-0.019	-0.010	5.570	3.031	3.031	0.000	0.000	0.000	0.000
5	A	10	GLY	0	0.011	-0.009	8.961	-0.866	-0.866	0.000	0.000	0.000	0.000
6	A	11	THR	0	-0.005	0.009	11.562	0.323	0.323	0.000	0.000	0.000	0.000
7	A	12	ALA	0	0.081	0.042	13.949	-0.826	-0.826	0.000	0.000	0.000	0.000
8	A	13	PRO	0	-0.015	0.004	14.155	0.348	0.348	0.000	0.000	0.000	0.000
9	A	14	ASN	0	-0.055	-0.003	16.675	0.812	0.812	0.000	0.000	0.000	0.000
10	A	15	PRO	0	0.026	-0.006	20.357	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	16	ALA	0	0.028	0.007	19.699	-0.545	-0.545	0.000	0.000	0.000	0.000
12	A	17	PHE	0	-0.017	-0.015	15.180	0.396	0.396	0.000	0.000	0.000	0.000
13	A	18	PRO	0	-0.005	0.020	20.106	0.208	0.208	0.000	0.000	0.000	0.000
14	A	19	ARG	1	1.002	0.989	21.866	10.469	10.469	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.025	-0.025	22.229	0.417	0.417	0.000	0.000	0.000	0.000
16	A	21	ALA	0	-0.017	0.009	18.594	-0.122	-0.122	0.000	0.000	0.000	0.000
17	A	22	VAL	0	0.000	-0.001	17.853	-0.581	-0.581	0.000	0.000	0.000	0.000
18	A	23	ASP	-1	-0.738	-0.832	11.045	-24.527	-24.527	0.000	0.000	0.000	0.000
19	A	24	THR	0	-0.043	-0.046	14.747	-0.119	-0.119	0.000	0.000	0.000	0.000
20	A	25	GLN	0	-0.011	0.002	11.393	1.890	1.890	0.000	0.000	0.000	0.000
21	A	26	MET	0	-0.013	0.030	8.575	-1.505	-1.505	0.000	0.000	0.000	0.000
22	A	27	HIS	0	-0.077	-0.045	7.830	2.015	2.015	0.000	0.000	0.000	0.000
23	A	28	MET	0	0.047	0.016	8.015	-3.279	-3.279	0.000	0.000	0.000	0.000
24	A	29	TYR	0	-0.028	-0.015	6.349	0.826	0.826	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.074	0.038	9.456	-1.366	-1.366	0.000	0.000	0.000	0.000
26	A	31	PRO	0	-0.007	-0.019	11.344	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	32	GLY	0	-0.006	-0.002	12.748	1.038	1.038	0.000	0.000	0.000	0.000
28	A	33	TYR	0	0.015	0.020	13.789	1.573	1.573	0.000	0.000	0.000	0.000
29	A	34	PRO	0	-0.005	0.005	13.297	-1.771	-1.771	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.001	-0.006	11.884	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.003	-0.001	13.797	1.160	1.160	0.000	0.000	0.000	0.000
32	A	37	PRO	0	-0.013	-0.022	16.540	-0.613	-0.613	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.040	0.027	18.500	0.386	0.386	0.000	0.000	0.000	0.000
34	A	39	GLY	0	-0.004	0.011	14.634	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	40	PRO	0	-0.085	-0.047	10.180	0.590	0.590	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.033	0.023	10.997	-0.567	-0.567	0.000	0.000	0.000	0.000
37	A	42	LEU	0	-0.024	-0.020	7.562	-1.762	-1.762	0.000	0.000	0.000	0.000
38	A	43	PRO	0	0.011	-0.002	2.918	-0.687	-0.079	0.273	-0.228	-0.653	0.000
39	A	44	PRO	0	-0.051	-0.029	4.237	-2.850	-2.656	-0.001	-0.026	-0.167	0.000
40	A	45	GLY	0	0.023	0.052	3.246	6.981	7.284	0.002	-0.079	-0.226	0.000
41	A	46	ALA	0	-0.001	-0.030	3.137	-5.334	-4.039	0.133	-0.504	-0.924	-0.005
42	A	47	LEU	0	-0.017	-0.017	2.374	-20.689	-18.692	1.202	-1.497	-1.702	-0.022
43	A	48	PRO	0	-0.033	0.003	2.657	0.037	0.974	1.882	-0.593	-2.227	-0.001
44	A	49	GLY	0	0.083	0.045	4.850	4.284	4.353	-0.001	-0.010	-0.059	0.000
45	A	50	PRO	0	0.076	0.008	7.825	-1.562	-1.562	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.924	-0.956	9.826	-25.566	-25.566	0.000	0.000	0.000	0.000
47	A	52	ASP	-1	-0.908	-0.971	4.940	-44.701	-44.701	0.000	0.000	0.000	0.000
48	A	53	TYR	0	-0.005	-0.043	7.045	0.799	0.799	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.924	0.951	8.278	22.159	22.159	0.000	0.000	0.000	0.000
50	A	55	ARG	1	0.910	0.969	6.550	30.654	30.654	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.006	0.004	5.969	1.128	1.128	0.000	0.000	0.000	0.000
52	A	57	MET	0	-0.027	-0.009	8.667	1.357	1.357	0.000	0.000	0.000	0.000
53	A	58	GLN	0	-0.004	0.001	12.279	0.660	0.660	0.000	0.000	0.000	0.000
54	A	59	TRP	0	-0.103	-0.057	6.434	0.252	0.252	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.030	-0.041	10.029	1.120	1.120	0.000	0.000	0.000	0.000
56	A	61	GLY	0	-0.003	0.014	13.288	1.014	1.014	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.062	-0.028	11.808	0.456	0.456	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.816	-0.904	15.838	-14.685	-14.685	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.754	0.863	17.869	13.341	13.341	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.016	-0.009	12.378	-0.629	-0.629	0.000	0.000	0.000	0.000
61	A	66	ILE	0	0.008	0.020	15.391	0.838	0.838	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.014	-0.028	12.426	-1.721	-1.721	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.028	-0.012	13.280	1.777	1.777	0.000	0.000	0.000	0.000
64	A	69	GLN	0	0.019	0.011	12.935	-2.532	-2.532	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.008	0.017	10.903	-0.391	-0.391	0.000	0.000	0.000	0.000
66	A	71	ASN	0	0.057	-0.003	11.723	1.601	1.601	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.050	-0.008	9.910	1.209	1.209	0.000	0.000	0.000	0.000
68	A	73	HIS	0	0.020	0.011	11.389	0.716	0.716	0.000	0.000	0.000	0.000
69	A	74	GLN	0	-0.030	-0.022	14.881	2.091	2.091	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.787	0.858	17.470	12.501	12.501	0.000	0.000	0.000	0.000
71	A	76	ASP	-1	-0.876	-0.909	18.567	-14.959	-14.959	0.000	0.000	0.000	0.000
72	A	77	ASN	0	0.036	0.006	17.898	-1.572	-1.572	0.000	0.000	0.000	0.000
73	A	78	GLY	0	0.026	0.017	18.882	-0.237	-0.237	0.000	0.000	0.000	0.000
74	A	79	ASN	0	0.037	-0.006	11.879	-0.424	-0.424	0.000	0.000	0.000	0.000
75	A	80	THR	0	0.001	-0.018	15.024	-1.130	-1.130	0.000	0.000	0.000	0.000
76	A	81	LEU	0	0.020	0.010	15.943	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.012	0.007	17.219	0.369	0.369	0.000	0.000	0.000	0.000
78	A	83	CYS	0	-0.055	-0.030	13.030	-0.870	-0.870	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.020	0.009	15.242	-0.131	-0.131	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.016	-0.007	17.649	0.445	0.445	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.893	-0.934	15.147	-17.721	-17.721	0.000	0.000	0.000	0.000
82	A	87	MET	0	-0.091	-0.046	13.365	-0.617	-0.617	0.000	0.000	0.000	0.000
83	A	88	GLY	0	-0.007	0.018	16.640	0.385	0.385	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.936	-0.984	20.370	-12.303	-12.303	0.000	0.000	0.000	0.000
85	A	90	ALA	0	-0.045	-0.009	17.947	0.162	0.162	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.040	-0.019	16.639	-0.558	-0.558	0.000	0.000	0.000	0.000
87	A	92	HIS	0	0.064	0.040	18.183	0.802	0.802	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.006	-0.004	17.824	-1.228	-1.228	0.000	0.000	0.000	0.000
89	A	94	VAL	0	-0.020	0.006	17.717	0.882	0.882	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.004	-0.011	17.816	-1.219	-1.219	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.057	-0.033	18.352	0.197	0.197	0.000	0.000	0.000	0.000
92	A	97	ILE	0	0.018	0.013	21.464	0.236	0.236	0.000	0.000	0.000	0.000
93	A	98	ASP	-1	-0.748	-0.861	25.143	-11.771	-11.771	0.000	0.000	0.000	0.000
94	A	99	ALA	0	-0.013	-0.013	27.621	0.234	0.234	0.000	0.000	0.000	0.000
95	A	100	THR	0	-0.119	-0.075	28.825	0.362	0.362	0.000	0.000	0.000	0.000
96	A	101	THR	0	-0.016	0.005	28.067	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.019	-0.009	30.371	0.303	0.303	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.858	-0.943	32.345	-9.136	-9.136	0.000	0.000	0.000	0.000
99	A	104	LYS	1	1.038	1.014	33.724	8.714	8.714	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.903	-0.962	29.201	-10.610	-10.610	0.000	0.000	0.000	0.000
101	A	106	MET	0	-0.014	-0.003	28.584	-0.525	-0.525	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.893	-0.933	29.577	-9.871	-9.871	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.861	0.931	28.875	10.068	10.068	0.000	0.000	0.000	0.000
104	A	109	LEU	0	-0.010	-0.003	23.689	-0.348	-0.348	0.000	0.000	0.000	0.000
105	A	110	THR	0	0.048	0.025	25.858	-0.534	-0.534	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.026	-0.008	27.387	-0.161	-0.161	0.000	0.000	0.000	0.000
107	A	112	ALA	0	-0.081	-0.033	24.082	-0.076	-0.076	0.000	0.000	0.000	0.000
108	A	113	GLY	0	0.060	0.031	23.043	-0.680	-0.680	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.076	-0.033	22.456	-0.811	-0.811	0.000	0.000	0.000	0.000
110	A	115	VAL	0	0.019	0.016	21.467	0.537	0.537	0.000	0.000	0.000	0.000
111	A	116	GLY	0	0.047	-0.007	23.000	0.379	0.379	0.000	0.000	0.000	0.000
112	A	117	ALA	0	-0.028	0.009	22.109	-0.431	-0.431	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.886	0.934	13.567	19.784	19.784	0.000	0.000	0.000	0.000
114	A	119	ILE	0	-0.006	0.006	20.412	0.268	0.268	0.000	0.000	0.000	0.000
115	A	120	MET	0	-0.113	-0.031	14.490	-0.432	-0.432	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.800	-0.930	19.237	-12.436	-12.436	0.000	0.000	0.000	0.000
117	A	122	LEU	0	-0.025	-0.001	17.397	0.231	0.231	0.000	0.000	0.000	0.000
118	A	123	PRO	0	0.030	-0.009	16.753	-0.209	-0.209	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.006	0.001	14.929	-1.177	-1.177	0.000	0.000	0.000	0.000
120	A	125	GLY	0	-0.022	-0.016	15.908	-0.677	-0.677	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.010	0.014	17.556	0.504	0.504	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.028	0.020	19.532	0.678	0.678	0.000	0.000	0.000	0.000
123	A	128	ASN	0	0.054	0.031	22.067	-0.031	-0.031	0.000	0.000	0.000	0.000
124	A	129	LEU	0	0.060	0.001	23.745	0.320	0.320	0.000	0.000	0.000	0.000
125	A	130	SER	0	-0.089	-0.038	26.418	0.565	0.565	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.827	-0.893	26.511	-11.340	-11.340	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.016	-0.004	27.017	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	133	ASP	-1	-0.867	-0.928	28.719	-9.054	-9.054	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.039	0.022	30.266	0.105	0.105	0.000	0.000	0.000	0.000
130	A	135	VAL	0	0.007	0.003	25.222	0.054	0.054	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.720	-0.852	28.430	-9.974	-9.974	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.975	-0.979	30.279	-8.549	-8.549	0.000	0.000	0.000	0.000
133	A	138	ARG	1	0.857	0.920	30.169	9.973	9.973	0.000	0.000	0.000	0.000
134	A	139	ALA	0	0.020	0.004	27.777	0.010	0.010	0.000	0.000	0.000	0.000
135	A	140	HIS	0	-0.002	-0.003	29.669	-0.082	-0.082	0.000	0.000	0.000	0.000
136	A	141	ALA	0	-0.040	-0.015	32.706	0.154	0.154	0.000	0.000	0.000	0.000
137	A	142	ALA	0	-0.017	0.002	30.420	0.203	0.203	0.000	0.000	0.000	0.000
138	A	143	ASP	-1	-0.824	-0.896	31.416	-9.888	-9.888	0.000	0.000	0.000	0.000
139	A	144	TRP	0	-0.025	-0.008	25.468	-0.550	-0.550	0.000	0.000	0.000	0.000
140	A	145	MET	0	-0.082	-0.007	21.265	0.146	0.146	0.000	0.000	0.000	0.000
141	A	146	VAL	0	0.031	-0.009	23.966	-0.218	-0.218	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.012	-0.007	19.139	0.140	0.140	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.021	0.011	21.248	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	149	GLN	0	-0.012	-0.007	14.805	-0.642	-0.642	0.000	0.000	0.000	0.000
145	A	150	PHE	0	0.031	-0.009	20.014	0.127	0.127	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.837	-0.915	21.536	-13.133	-13.133	0.000	0.000	0.000	0.000
147	A	152	GLY	0	0.062	0.038	22.617	0.615	0.615	0.000	0.000	0.000	0.000
148	A	153	ASN	0	-0.096	-0.078	24.746	0.167	0.167	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.042	0.031	26.603	0.421	0.421	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.040	-0.018	27.982	0.226	0.226	0.000	0.000	0.000	0.000
151	A	156	LEU	0	-0.023	-0.025	29.395	0.232	0.232	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.906	-0.942	31.214	-9.282	-9.282	0.000	0.000	0.000	0.000
153	A	158	HIS	0	-0.019	-0.011	26.951	0.401	0.401	0.000	0.000	0.000	0.000
154	A	159	LEU	0	0.007	0.017	31.439	0.029	0.029	0.000	0.000	0.000	0.000
155	A	160	PRO	0	0.027	0.006	33.616	0.040	0.040	0.000	0.000	0.000	0.000
156	A	161	ARG	1	0.868	0.912	30.199	10.053	10.053	0.000	0.000	0.000	0.000
157	A	162	LEU	0	0.026	0.021	27.980	-0.070	-0.070	0.000	0.000	0.000	0.000
158	A	163	GLN	0	-0.031	-0.021	31.711	0.079	0.079	0.000	0.000	0.000	0.000
159	A	164	LYS	1	0.903	0.949	34.935	8.588	8.588	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.049	0.018	28.629	0.077	0.077	0.000	0.000	0.000	0.000
161	A	166	ARG	1	0.822	0.889	32.768	9.176	9.176	0.000	0.000	0.000	0.000
162	A	167	SER	0	0.000	-0.004	29.369	0.107	0.107	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.770	0.885	27.444	11.046	11.046	0.000	0.000	0.000	0.000
164	A	169	TRP	0	0.009	0.000	25.109	-0.421	-0.421	0.000	0.000	0.000	0.000
165	A	170	VAL	0	0.001	0.004	20.664	0.151	0.151	0.000	0.000	0.000	0.000
166	A	171	PHE	0	-0.016	0.012	22.447	-0.244	-0.244	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.754	-0.901	17.213	-17.456	-17.456	0.000	0.000	0.000	0.000
168	A	173	HIS	0	-0.042	-0.024	12.127	1.747	1.747	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.020	-0.018	17.022	-0.505	-0.505	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.035	0.001	20.141	0.612	0.612	0.000	0.000	0.000	0.000
171	A	176	LYS	1	0.829	0.913	13.683	20.390	20.390	0.000	0.000	0.000	0.000
172	A	177	PHE	0	0.037	0.035	20.069	0.386	0.386	0.000	0.000	0.000	0.000
173	A	178	PHE	0	0.020	0.014	17.203	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	179	LYS	1	0.896	0.941	22.096	11.051	11.051	0.000	0.000	0.000	0.000
175	A	180	GLY	0	-0.041	-0.006	24.606	0.433	0.433	0.000	0.000	0.000	0.000
176	A	181	ILE	0	0.032	0.010	26.099	0.154	0.154	0.000	0.000	0.000	0.000
177	A	182	ARG	1	0.941	0.971	28.898	8.675	8.675	0.000	0.000	0.000	0.000
178	A	183	THR	0	0.030	-0.002	30.273	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	184	ASP	-1	-0.920	-0.955	32.388	-8.467	-8.467	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.008	0.014	34.450	0.247	0.247	0.000	0.000	0.000	0.000
181	A	186	PRO	0	0.024	-0.001	35.501	-0.031	-0.031	0.000	0.000	0.000	0.000
182	A	187	GLU	-1	-0.890	-0.948	30.384	-9.640	-9.640	0.000	0.000	0.000	0.000
183	A	188	MET	0	0.009	0.016	29.270	-0.229	-0.229	0.000	0.000	0.000	0.000
184	A	189	ALA	0	-0.012	-0.006	32.215	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	ALA	0	-0.019	-0.015	33.249	0.080	0.080	0.000	0.000	0.000	0.000
186	A	191	LEU	0	0.004	0.001	27.100	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	192	LEU	0	0.016	-0.003	31.002	-0.099	-0.099	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.969	0.991	33.104	8.036	8.036	0.000	0.000	0.000	0.000
189	A	194	LEU	0	-0.058	-0.025	30.366	0.109	0.109	0.000	0.000	0.000	0.000
190	A	195	ILE	0	-0.021	-0.015	28.421	-0.033	-0.033	0.000	0.000	0.000	0.000
191	A	196	ASP	-1	-0.874	-0.921	31.939	-8.634	-8.634	0.000	0.000	0.000	0.000
192	A	197	ARG	1	0.804	0.927	34.783	9.223	9.223	0.000	0.000	0.000	0.000
193	A	198	GLY	0	0.037	0.023	33.488	0.136	0.136	0.000	0.000	0.000	0.000
194	A	199	ASN	0	-0.051	-0.035	31.478	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	200	LEU	0	0.006	0.006	26.085	-0.299	-0.299	0.000	0.000	0.000	0.000
196	A	201	TRP	0	0.031	0.014	24.251	0.240	0.240	0.000	0.000	0.000	0.000
197	A	202	PHE	0	-0.028	-0.016	22.869	-0.314	-0.314	0.000	0.000	0.000	0.000
198	A	203	LYS	1	0.849	0.922	15.770	17.800	17.800	0.000	0.000	0.000	0.000
199	A	204	PHE	0	-0.011	-0.021	18.260	-0.077	-0.077	0.000	0.000	0.000	0.000
200	A	205	ALA	0	0.063	0.019	13.277	-0.671	-0.671	0.000	0.000	0.000	0.000
201	A	206	GLY	0	0.021	0.003	11.876	0.484	0.484	0.000	0.000	0.000	0.000
202	A	207	VAL	0	0.036	0.035	12.819	0.350	0.350	0.000	0.000	0.000	0.000
203	A	208	TYR	0	0.024	0.028	8.096	0.312	0.312	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.889	-0.951	10.243	-26.402	-26.402	0.000	0.000	0.000	0.000
205	A	210	SER	0	-0.058	-0.027	14.046	1.014	1.014	0.000	0.000	0.000	0.000
206	A	211	SER	0	-0.063	-0.040	17.449	0.850	0.850	0.000	0.000	0.000	0.000
207	A	212	ARG	1	0.946	0.970	18.593	11.857	11.857	0.000	0.000	0.000	0.000
208	A	213	LYS	1	0.880	0.952	20.649	12.519	12.519	0.000	0.000	0.000	0.000
209	A	214	SER	0	0.040	0.023	18.369	-0.601	-0.601	0.000	0.000	0.000	0.000
210	A	215	TRP	0	0.049	0.045	13.308	0.138	0.138	0.000	0.000	0.000	0.000
211	A	216	PRO	0	-0.027	-0.028	18.126	0.484	0.484	0.000	0.000	0.000	0.000
212	A	217	TYR	0	0.032	-0.020	13.715	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	218	ALA	0	0.013	-0.005	20.463	0.195	0.195	0.000	0.000	0.000	0.000
214	A	219	ASP	-1	-0.782	-0.866	22.249	-13.373	-13.373	0.000	0.000	0.000	0.000
215	A	220	VAL	0	0.040	0.019	19.663	0.355	0.355	0.000	0.000	0.000	0.000
216	A	221	ALA	0	-0.008	0.008	22.677	0.266	0.266	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.050	-0.018	24.045	0.375	0.375	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.050	0.014	22.721	0.325	0.325	0.000	0.000	0.000	0.000
219	A	224	SER	0	0.007	0.001	22.793	-0.033	-0.033	0.000	0.000	0.000	0.000
220	A	225	ARG	1	0.952	0.975	25.082	11.490	11.490	0.000	0.000	0.000	0.000
221	A	226	VAL	0	-0.031	-0.001	27.413	0.261	0.261	0.000	0.000	0.000	0.000
222	A	227	ILE	0	0.020	0.007	26.042	0.241	0.241	0.000	0.000	0.000	0.000
223	A	228	ALA	0	-0.007	-0.009	25.697	0.135	0.135	0.000	0.000	0.000	0.000
224	A	229	ALA	0	-0.035	-0.020	27.769	0.172	0.172	0.000	0.000	0.000	0.000
225	A	230	HIS	0	-0.070	-0.039	31.201	0.262	0.262	0.000	0.000	0.000	0.000
226	A	231	ALA	0	0.010	0.003	30.043	0.255	0.255	0.000	0.000	0.000	0.000
227	A	232	PRO	0	0.069	0.043	28.409	-0.435	-0.435	0.000	0.000	0.000	0.000
228	A	233	GLU	-1	-0.979	-0.977	27.895	-9.730	-9.730	0.000	0.000	0.000	0.000
229	A	234	ARG	1	0.799	0.895	27.388	10.124	10.124	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.001	0.024	22.178	-0.306	-0.306	0.000	0.000	0.000	0.000
231	A	236	VAL	0	0.036	0.024	19.572	0.126	0.126	0.000	0.000	0.000	0.000
232	A	237	TRP	0	0.073	0.033	13.049	-0.307	-0.307	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.021	0.009	13.954	0.093	0.093	0.000	0.000	0.000	0.000
234	A	239	THR	0	-0.012	-0.016	8.614	-1.202	-1.202	0.000	0.000	0.000	0.000
235	A	240	ASN	0	-0.099	-0.062	9.363	-0.220	-0.220	0.000	0.000	0.000	0.000
236	A	241	TRP	0	-0.020	0.037	3.884	-8.519	-7.705	0.010	-0.157	-0.667	-0.001
237	A	242	PRO	0	-0.001	-0.010	2.078	2.742	2.797	3.286	-1.074	-2.267	0.001
238	A	243	HIS	1	0.805	0.836	2.255	16.092	19.537	1.611	-2.438	-2.618	-0.037
239	A	244	ASN	0	0.067	0.021	3.637	-11.367	-10.901	0.001	-0.127	-0.341	-0.001
240	A	245	SER	0	-0.037	-0.006	4.685	0.721	0.760	-0.001	-0.002	-0.035	0.000
241	A	246	VAL	0	-0.006	-0.007	5.595	3.880	3.880	0.000	0.000	0.000	0.000
242	A	247	ARG	1	0.915	0.960	4.953	27.497	27.605	-0.001	-0.002	-0.105	0.000
243	A	248	GLU	-1	-0.874	-0.938	7.136	-25.788	-25.788	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.005	-0.011	4.625	-1.361	-1.205	-0.001	-0.009	-0.145	0.000
245	A	250	ALA	0	-0.019	-0.012	5.723	0.240	0.240	0.000	0.000	0.000	0.000
246	A	251	ALA	0	0.017	0.018	8.088	1.289	1.289	0.000	0.000	0.000	0.000
247	A	252	TYR	0	-0.014	-0.007	2.311	-11.417	-9.206	7.854	-2.821	-7.245	-0.032
248	A	253	PRO	0	-0.001	0.010	5.785	2.774	2.774	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.811	-0.913	6.543	-24.332	-24.332	0.000	0.000	0.000	0.000
250	A	255	ASP	-1	-0.760	-0.902	6.322	-32.764	-32.764	0.000	0.000	0.000	0.000
251	A	256	ALA	0	0.025	0.033	9.170	1.373	1.373	0.000	0.000	0.000	0.000
252	A	257	ARG	1	0.770	0.872	12.115	18.414	18.414	0.000	0.000	0.000	0.000
253	A	258	LEU	0	-0.027	-0.020	10.997	1.020	1.020	0.000	0.000	0.000	0.000
254	A	259	ALA	0	0.003	0.002	13.184	0.927	0.927	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.745	-0.848	15.020	-14.577	-14.577	0.000	0.000	0.000	0.000
256	A	261	LEU	0	-0.073	-0.024	16.902	0.830	0.830	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.059	-0.034	16.712	0.701	0.701	0.000	0.000	0.000	0.000
258	A	263	LEU	0	0.035	0.015	18.009	0.757	0.757	0.000	0.000	0.000	0.000
259	A	264	GLY	0	0.011	0.014	20.758	0.668	0.668	0.000	0.000	0.000	0.000
260	A	265	TRP	0	-0.127	-0.069	19.796	0.386	0.386	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.007	0.000	22.674	0.318	0.318	0.000	0.000	0.000	0.000
262	A	267	PRO	0	-0.011	-0.003	25.990	0.089	0.089	0.000	0.000	0.000	0.000
263	A	268	ASP	-1	-0.864	-0.933	28.872	-9.437	-9.437	0.000	0.000	0.000	0.000
264	A	269	GLU	-1	-0.796	-0.889	26.270	-11.707	-11.707	0.000	0.000	0.000	0.000
265	A	270	ALA	0	0.004	0.009	27.714	-0.257	-0.257	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.017	0.003	27.658	-0.213	-0.213	0.000	0.000	0.000	0.000
267	A	272	ARG	1	0.814	0.883	21.028	12.158	12.158	0.000	0.000	0.000	0.000
268	A	273	HIS	0	-0.046	-0.033	23.621	-0.537	-0.537	0.000	0.000	0.000	0.000
269	A	274	ARG	1	0.924	0.953	25.031	10.046	10.046	0.000	0.000	0.000	0.000
270	A	275	ALA	0	-0.023	-0.012	21.951	-0.268	-0.268	0.000	0.000	0.000	0.000
271	A	276	LEU	0	-0.016	-0.014	18.385	-0.647	-0.647	0.000	0.000	0.000	0.000
272	A	277	VAL	0	0.001	0.009	21.182	-0.472	-0.472	0.000	0.000	0.000	0.000
273	A	278	GLU	-1	-0.791	-0.900	23.947	-10.842	-10.842	0.000	0.000	0.000	0.000
274	A	279	ASN	0	-0.061	-0.032	24.466	0.582	0.582	0.000	0.000	0.000	0.000
275	A	280	PRO	0	0.004	0.000	21.002	0.058	0.058	0.000	0.000	0.000	0.000
276	A	281	GLU	-1	-0.802	-0.886	23.124	-11.383	-11.383	0.000	0.000	0.000	0.000
277	A	282	ALA	0	-0.005	0.000	25.720	0.267	0.267	0.000	0.000	0.000	0.000
278	A	283	LEU	0	-0.064	-0.019	22.132	0.178	0.178	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.009	-0.039	19.673	-0.075	-0.075	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.839	0.928	24.737	9.858	9.858	0.000	0.000	0.000	0.000
281	A	286	LEU	0	-0.017	0.009	21.840	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	287	SER	0	0.006	0.001	26.373	0.307	0.307	0.000	0.000	0.000	0.000
283	A	288	PRO	0	-0.006	-0.001	27.161	-0.346	-0.346	0.000	0.000	0.000	0.000
284	A	289	VAL	0	-0.051	-0.023	25.297	0.252	0.252	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:6:ARG)