FMO DATABASE

FMODB ID: 2LJ4R

Calculation Name: 4S3I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S3I

Chain ID: A

ChEMBL ID:

UniProt ID: O25242

Base Structure: X-ray

Registration Date: 2023-09-26

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	374
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5883605.928638
FMO2-HF: Nuclear repulsion	5736210.278103
FMO2-HF: Total energy	-147395.650535
FMO2-MP2: Total energy	-147827.397606

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:MET)

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

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.
-17.754	-8.746	23.706	-10.408	-22.303	-0.081

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.018

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	ILE	0	0.045	0.041	3.693	-1.260	1.396	-0.019	-1.182	-1.454	0.001
4	A	4	SER	0	-0.044	-0.032	5.886	0.061	0.061	0.000	0.000	0.000	0.000
5	A	5	VAL	0	0.053	0.019	7.239	0.051	0.051	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.031	0.000	10.042	0.048	0.048	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.833	0.918	12.708	0.233	0.233	0.000	0.000	0.000	0.000
8	A	8	ASN	0	-0.004	-0.024	14.231	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.834	-0.880	12.957	-0.317	-0.317	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.007	0.002	7.918	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.824	-0.907	11.434	-0.199	-0.199	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.018	-0.027	14.152	0.051	0.051	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.022	0.018	11.300	0.034	0.034	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.014	-0.014	8.793	0.046	0.046	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.838	0.899	12.679	0.225	0.225	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.006	0.000	15.706	0.019	0.019	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.039	0.018	10.619	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.040	-0.022	13.846	0.044	0.044	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.063	-0.013	16.698	0.016	0.016	0.000	0.000	0.000	0.000
20	A	20	PHE	0	0.004	-0.002	16.129	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.016	0.038	12.899	0.010	0.010	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.845	-0.906	17.041	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.740	0.822	17.197	0.053	0.053	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.893	0.946	19.196	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.774	-0.854	21.167	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.060	-0.043	16.962	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.092	-0.067	16.498	0.008	0.008	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.087	0.059	18.090	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.070	0.046	11.941	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.070	0.040	14.178	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.083	-0.040	15.523	-0.026	-0.026	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.034	-0.027	10.396	0.006	0.006	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.044	-0.010	7.493	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.083	0.053	7.252	0.087	0.087	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.043	-0.034	2.458	-1.837	-1.113	1.282	-0.374	-1.632	-0.003
36	A	36	GLU	-1	-0.793	-0.909	4.298	1.416	2.277	0.088	-0.292	-0.658	-0.001
37	A	37	VAL	0	-0.026	-0.003	2.203	-2.250	-1.373	1.817	-0.550	-2.144	-0.003
38	A	38	ILE	0	0.005	-0.003	4.596	0.086	0.244	-0.001	-0.010	-0.146	0.000
39	A	39	LYS	1	0.928	0.943	7.857	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.860	-0.922	9.061	-0.493	-0.493	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.857	0.959	9.392	0.169	0.169	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.005	0.002	3.178	-0.571	-0.187	0.048	-0.071	-0.361	0.000
43	A	43	PHE	0	-0.001	-0.019	6.482	0.095	0.095	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.024	-0.017	6.400	0.073	0.073	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.810	0.903	8.139	-0.439	-0.439	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.015	0.012	10.568	0.045	0.045	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.020	0.000	13.263	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.832	-0.898	16.377	0.050	0.050	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.007	-0.024	19.243	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.886	-0.917	22.436	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.045	-0.015	20.722	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.034	0.010	17.773	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.059	-0.008	14.991	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.920	0.963	11.045	-0.099	-0.099	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.002	0.000	11.894	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.008	-0.002	10.310	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.007	0.010	8.740	0.026	0.026	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.029	0.009	9.762	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.053	-0.032	6.876	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.059	-0.030	9.735	0.136	0.136	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.003	0.014	9.975	0.073	0.073	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.030	0.013	7.083	-0.339	-0.339	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.846	-0.908	6.342	-0.286	-0.286	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.915	0.948	2.384	-3.945	-2.934	1.403	-0.970	-1.444	0.003
65	A	65	GLU	-1	-0.817	-0.895	2.576	-3.569	-1.600	1.356	-1.827	-1.498	-0.020
66	A	66	GLY	0	-0.004	-0.015	2.768	0.408	1.489	0.546	-0.366	-1.261	-0.003
67	A	67	VAL	0	0.003	-0.006	2.645	-1.469	-0.614	3.435	-0.919	-3.371	-0.018
68	A	68	GLY	0	0.053	0.021	3.471	-1.151	-0.825	1.877	-0.254	-1.948	-0.012
69	A	69	THR	0	-0.003	0.001	4.191	-0.566	-0.771	-0.005	0.400	-0.189	0.000
70	A	70	ILE	0	-0.002	0.000	6.162	-0.101	-0.101	0.000	0.000	0.000	0.000
71	A	71	ASN	0	0.037	0.034	8.134	-0.053	-0.053	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.067	0.016	10.939	-0.063	-0.063	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.837	0.910	11.901	0.081	0.081	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.957	0.973	13.429	0.088	0.088	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.046	0.029	6.257	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.033	0.015	11.310	-0.038	-0.038	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.834	-0.901	13.782	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.024	-0.013	12.582	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.000	-0.002	10.132	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.054	-0.029	14.012	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	CYS	0	-0.064	-0.022	17.328	0.028	0.028	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.085	-0.028	13.677	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.941	0.953	17.728	0.226	0.226	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.775	-0.871	17.758	-0.262	-0.262	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.059	-0.031	17.526	0.016	0.016	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.033	0.002	13.297	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.045	-0.017	9.289	0.035	0.035	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.017	-0.006	7.941	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	0.001	3.866	-0.068	0.216	0.001	-0.029	-0.256	0.000
90	A	90	GLU	-1	-0.843	-0.932	3.951	-1.974	-1.434	0.002	-0.148	-0.394	0.000
91	A	91	THR	0	0.054	0.034	1.944	-2.935	-6.125	11.842	-3.704	-4.949	-0.025
92	A	92	LYS	1	0.756	0.851	3.773	1.306	1.493	0.002	-0.019	-0.170	0.000
93	A	93	ASP	-1	-0.876	-0.933	6.529	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.872	-0.919	7.289	0.072	0.072	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.065	-0.024	8.170	0.054	0.054	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.031	0.007	3.314	-0.894	-0.404	0.032	-0.093	-0.428	0.000
97	A	97	ALA	0	-0.061	-0.037	6.514	0.196	0.196	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.032	0.016	6.927	-0.272	-0.272	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.933	0.949	9.166	0.649	0.649	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.043	0.022	11.809	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	ASN	0	0.021	0.002	14.550	0.067	0.067	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.922	0.962	17.441	0.185	0.185	0.000	0.000	0.000	0.000
103	A	103	SER	0	0.002	0.020	16.332	0.028	0.028	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.058	-0.042	13.658	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.028	0.019	11.982	0.065	0.065	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.955	0.975	10.776	0.183	0.183	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.007	0.002	9.941	0.061	0.061	0.000	0.000	0.000	0.000
108	A	108	PRO	0	0.006	0.018	9.864	-0.037	-0.037	0.000	0.000	0.000	0.000
109	A	109	MET	0	-0.042	-0.019	5.594	0.497	0.497	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.006	-0.005	9.548	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.813	-0.908	9.623	0.438	0.438	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.039	-0.038	7.698	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.926	-0.953	9.854	0.305	0.305	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-1.000	-0.996	13.162	0.120	0.120	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.092	-0.051	11.411	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.013	-0.008	13.495	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.949	-0.968	14.997	0.158	0.158	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.049	-0.039	14.700	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.010	0.020	16.806	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.021	-0.015	19.532	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.017	-0.007	22.092	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.895	-0.942	25.850	0.039	0.039	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.103	-0.053	27.945	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.876	0.920	30.413	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	125	VAL	0	-0.010	-0.005	32.816	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	SER	0	-0.040	-0.027	30.871	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.019	-0.005	31.477	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.798	-0.903	28.993	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.029	-0.002	30.400	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.045	-0.049	30.721	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.006	0.007	32.735	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.001	0.008	32.775	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	PHE	0	0.059	0.029	33.851	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.040	0.032	31.205	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.023	0.008	28.988	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.800	-0.875	32.192	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.044	0.010	35.520	0.001	0.001	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.015	-0.021	29.708	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.946	0.968	33.177	0.043	0.043	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.760	0.872	34.482	0.028	0.028	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.029	0.023	37.374	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.025	0.012	33.944	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.064	-0.021	35.869	0.001	0.001	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.030	-0.010	38.247	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.016	0.014	35.630	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.905	-0.960	37.028	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	147	GLN	0	0.006	-0.012	30.126	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.037	-0.024	33.734	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	SER	0	0.007	0.013	35.675	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.017	0.002	37.734	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.811	0.908	40.247	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	ARG	1	1.006	0.992	37.160	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.765	-0.883	36.910	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.018	-0.013	38.304	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.021	0.009	35.279	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.013	-0.013	34.090	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.060	-0.031	32.971	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.028	-0.007	35.045	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.038	-0.014	32.170	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.024	-0.023	36.796	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.003	-0.013	33.614	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.717	-0.832	39.726	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.028	-0.002	40.410	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.775	0.871	42.476	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	HIS	0	-0.071	-0.067	45.977	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.102	-0.038	41.069	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.004	0.003	42.433	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.012	0.014	35.540	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	SER	0	0.002	0.009	40.051	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.015	-0.005	36.541	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.028	-0.001	39.139	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.018	0.013	39.195	0.000	0.000	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.040	-0.059	40.181	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.725	-0.842	41.618	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.101	-0.063	43.425	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.927	0.967	46.720	0.010	0.010	0.000	0.000	0.000	0.000
177	A	177	ARG	1	0.803	0.881	42.348	0.017	0.017	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.008	0.027	44.777	0.001	0.001	0.000	0.000	0.000	0.000
179	A	179	SER	0	0.006	-0.004	42.125	0.000	0.000	0.000	0.000	0.000	0.000
180	A	180	TYR	0	0.008	-0.001	42.573	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.018	-0.035	40.128	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.001	-0.004	42.445	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.018	-0.005	37.641	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.878	-0.950	41.725	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.858	0.917	42.401	0.012	0.012	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.001	0.015	37.130	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	SER	0	0.001	-0.010	37.272	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.070	-0.016	36.808	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	HIS	0	0.002	0.007	34.778	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.020	-0.020	35.728	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.006	0.002	36.422	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.936	-0.940	39.074	0.014	0.014	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.854	-0.901	41.217	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.866	-0.933	42.405	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.013	0.014	35.707	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.006	-0.006	38.302	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	CYS	0	-0.012	0.007	32.791	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	ILE	0	0.015	0.010	34.436	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.028	0.018	28.991	0.002	0.002	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.058	0.037	28.607	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.870	0.938	29.921	0.018	0.018	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.956	0.982	21.130	0.003	0.003	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.057	0.027	25.418	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.022	0.006	26.372	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.015	-0.030	27.738	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.800	-0.892	22.275	-0.056	-0.056	0.000	0.000	0.000	0.000
207	A	207	ILE	0	0.003	0.005	23.796	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.053	-0.022	25.443	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.749	0.871	22.849	0.051	0.051	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.068	-0.023	18.655	-0.012	-0.012	0.000	0.000	0.000	0.000
211	A	211	PHE	0	-0.041	-0.022	21.130	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.000	-0.007	25.153	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.888	-0.965	28.112	-0.046	-0.046	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.008	-0.001	27.478	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.034	-0.008	25.322	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.020	0.010	25.164	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.023	-0.012	26.380	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	LYS	1	0.889	0.928	26.577	0.009	0.009	0.000	0.000	0.000	0.000
219	A	219	SER	0	0.020	-0.005	27.961	0.001	0.001	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.709	-0.847	28.530	0.028	0.028	0.000	0.000	0.000	0.000
221	A	221	GLY	0	-0.057	-0.018	31.074	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	MET	0	-0.051	-0.022	29.695	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.004	-0.002	23.755	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.012	0.007	26.702	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.005	-0.010	21.774	0.001	0.001	0.000	0.000	0.000	0.000
226	A	226	ILE	0	-0.049	-0.021	23.075	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.857	-0.919	20.637	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.020	-0.003	20.564	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.941	-0.959	18.862	-0.102	-0.102	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.052	-0.013	14.377	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	HIS	1	0.849	0.897	15.617	0.109	0.109	0.000	0.000	0.000	0.000
232	A	232	THR	0	0.062	0.036	16.660	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.025	-0.024	17.493	0.005	0.005	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.042	0.026	17.929	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.026	-0.035	21.997	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.870	0.933	24.605	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.046	-0.015	26.961	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.073	-0.045	30.499	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.886	-0.932	33.433	0.019	0.019	0.000	0.000	0.000	0.000
240	A	240	GLY	0	-0.040	-0.031	35.847	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.036	-0.022	39.544	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	TYR	0	0.052	0.023	38.625	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	243	PRO	0	-0.036	-0.008	42.098	0.000	0.000	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.766	-0.880	45.265	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.069	0.023	45.136	0.000	0.000	0.000	0.000	0.000	0.000
246	A	246	GLN	0	0.022	-0.001	47.690	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.756	0.863	50.340	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.019	-0.002	48.969	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.023	0.005	49.412	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	PRO	0	-0.029	-0.008	53.211	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.932	0.966	56.289	0.003	0.003	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.918	-0.952	58.515	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	253	TYR	0	-0.006	-0.024	54.408	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	ILE	0	0.005	0.015	60.853	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	SER	0	0.024	0.018	62.721	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.012	-0.011	59.241	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.024	0.015	59.374	0.000	0.000	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.028	-0.013	56.689	0.000	0.000	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.005	0.010	56.331	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.098	0.045	55.277	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	LYS	1	0.797	0.894	46.008	0.026	0.026	0.000	0.000	0.000	0.000
262	A	262	GLU	-1	-0.778	-0.905	47.974	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.828	-0.909	51.409	-0.019	-0.019	0.000	0.000	0.000	0.000
264	A	264	PHE	0	0.038	0.012	53.533	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.778	0.873	45.302	0.027	0.027	0.000	0.000	0.000	0.000
266	A	266	GLU	-1	-0.968	-0.975	50.820	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	267	SER	0	0.013	-0.005	52.574	0.000	0.000	0.000	0.000	0.000	0.000
268	A	268	ILE	0	-0.002	-0.006	51.228	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	LYS	1	0.927	0.977	46.244	0.028	0.028	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.014	0.024	51.301	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	CYS	0	-0.036	-0.014	54.547	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	SER	0	-0.028	-0.042	50.751	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	SER	0	-0.119	-0.052	52.030	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.009	-0.006	53.339	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	SER	0	-0.053	-0.024	54.459	0.001	0.001	0.000	0.000	0.000	0.000
276	A	276	SER	0	-0.053	-0.050	50.858	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	277	THR	0	-0.099	-0.068	52.333	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	ILE	0	0.014	0.010	54.047	0.000	0.000	0.000	0.000	0.000	0.000
279	A	279	LYS	1	0.874	0.937	57.310	0.012	0.012	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.007	0.001	57.416	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.030	-0.031	60.535	0.001	0.001	0.000	0.000	0.000	0.000
282	A	282	LEU	0	-0.014	0.001	60.236	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	GLU	-1	-0.873	-0.948	64.351	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	284	LYS	1	0.920	0.962	66.442	0.011	0.011	0.000	0.000	0.000	0.000
285	A	285	ASN	0	0.023	-0.009	66.914	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	ASN	0	0.010	0.014	65.245	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.029	0.035	60.656	0.000	0.000	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.013	-0.007	62.568	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	289	PHE	0	0.004	-0.013	56.435	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	GLU	-1	-0.782	-0.884	60.583	-0.012	-0.012	0.000	0.000	0.000	0.000
291	A	291	SER	0	0.045	0.029	58.453	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.074	-0.035	58.401	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.779	-0.845	54.959	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	294	SER	0	0.016	0.005	57.657	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.903	-0.945	57.909	-0.012	-0.012	0.000	0.000	0.000	0.000
296	A	296	HIS	0	0.016	0.001	60.606	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	SER	0	-0.098	-0.057	63.921	0.000	0.000	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.930	-0.944	58.698	-0.016	-0.016	0.000	0.000	0.000	0.000
299	A	299	THR	0	-0.058	-0.035	62.095	0.000	0.000	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.035	0.025	58.964	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.854	0.903	60.886	0.013	0.013	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.015	-0.001	58.384	0.000	0.000	0.000	0.000	0.000	0.000
303	A	303	SER	0	-0.019	-0.005	61.813	0.000	0.000	0.000	0.000	0.000	0.000
304	A	304	VAL	0	0.011	0.025	58.500	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.927	-0.957	61.977	-0.014	-0.014	0.000	0.000	0.000	0.000
306	A	306	ILE	0	-0.039	-0.023	61.976	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	307	GLU	-1	-0.872	-0.936	63.570	-0.016	-0.016	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.895	0.942	62.689	0.014	0.014	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.031	-0.019	64.742	0.000	0.000	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.030	-0.015	62.111	0.000	0.000	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.954	-0.976	65.994	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.043	-0.024	64.739	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	GLU	-1	-0.918	-0.962	69.173	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	314	LYS	1	0.906	0.947	70.549	0.008	0.008	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.001	0.005	68.595	0.000	0.000	0.000	0.000	0.000	0.000
316	A	316	PHE	0	-0.027	-0.008	61.240	0.000	0.000	0.000	0.000	0.000	0.000
317	A	317	HIS	0	0.013	0.006	64.240	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.001	0.000	57.358	0.000	0.000	0.000	0.000	0.000	0.000
319	A	319	GLY	0	0.076	0.056	59.152	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	320	VAL	0	-0.018	-0.005	54.080	0.000	0.000	0.000	0.000	0.000	0.000
321	A	321	ASN	0	0.073	0.030	49.255	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.066	0.034	51.033	0.000	0.000	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.959	0.983	41.343	0.020	0.020	0.000	0.000	0.000	0.000
324	A	324	PHE	0	-0.018	-0.026	45.335	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	325	PHE	0	0.084	0.038	47.298	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	326	LEU	0	-0.024	-0.010	46.492	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.865	-0.931	41.869	-0.023	-0.023	0.000	0.000	0.000	0.000
328	A	328	ALA	0	0.019	0.016	43.931	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	329	LEU	0	-0.015	-0.004	46.171	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	ASN	0	-0.071	-0.056	41.940	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	331	ALA	0	-0.013	0.012	41.583	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	332	LEU	0	-0.010	0.005	42.630	0.000	0.000	0.000	0.000	0.000	0.000
333	A	333	GLY	0	-0.015	-0.015	44.168	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	334	THR	0	-0.057	-0.024	44.790	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	THR	0	0.000	-0.010	48.520	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLN	0	0.001	0.003	50.906	0.001	0.001	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.009	0.006	51.233	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	VAL	0	0.006	-0.001	52.838	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	LEU	0	-0.020	0.005	53.834	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.858	0.917	54.711	0.013	0.013	0.000	0.000	0.000	0.000
341	A	341	CYS	0	0.007	-0.004	56.996	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	ASN	0	0.021	0.001	59.666	0.000	0.000	0.000	0.000	0.000	0.000
343	A	343	GLU	-1	-0.871	-0.938	62.205	-0.007	-0.007	0.000	0.000	0.000	0.000
344	A	344	PRO	0	0.017	0.011	61.584	0.000	0.000	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.034	-0.011	60.827	0.000	0.000	0.000	0.000	0.000	0.000
346	A	346	SER	0	-0.056	-0.036	59.405	0.001	0.001	0.000	0.000	0.000	0.000
347	A	347	PRO	0	-0.012	-0.017	54.021	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	348	PHE	0	0.003	0.006	53.269	0.000	0.000	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.002	0.000	50.420	0.000	0.000	0.000	0.000	0.000	0.000
350	A	350	ILE	0	-0.016	-0.001	49.210	0.000	0.000	0.000	0.000	0.000	0.000
351	A	351	GLN	0	0.052	0.022	48.993	0.000	0.000	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.771	-0.890	45.151	-0.023	-0.023	0.000	0.000	0.000	0.000
353	A	353	SER	0	-0.033	-0.014	49.786	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	LEU	0	-0.020	-0.023	51.377	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	355	ASP	-1	-0.891	-0.933	48.488	-0.016	-0.016	0.000	0.000	0.000	0.000
356	A	356	GLU	-1	-0.822	-0.918	49.522	-0.015	-0.015	0.000	0.000	0.000	0.000
357	A	357	LYS	1	0.896	0.959	50.485	0.019	0.019	0.000	0.000	0.000	0.000
358	A	358	GLN	0	0.055	0.024	47.784	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	359	SER	0	-0.017	-0.009	43.635	0.000	0.000	0.000	0.000	0.000	0.000
360	A	360	HIS	0	0.002	0.004	41.225	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	LEU	0	0.010	-0.003	37.663	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	ASN	0	-0.032	-0.011	37.796	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	363	ALA	0	0.034	0.022	38.827	0.002	0.002	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.831	0.922	40.678	0.018	0.018	0.000	0.000	0.000	0.000
365	A	365	ILE	0	-0.004	0.016	40.031	0.001	0.001	0.000	0.000	0.000	0.000
366	A	366	SER	0	0.004	0.020	43.919	0.000	0.000	0.000	0.000	0.000	0.000
367	A	367	THR	0	-0.020	-0.022	45.702	0.000	0.000	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.012	0.013	47.536	0.000	0.000	0.000	0.000	0.000	0.000
369	A	369	MET	0	-0.027	-0.023	49.156	0.000	0.000	0.000	0.000	0.000	0.000
370	A	370	MET	0	0.000	0.010	51.236	0.001	0.001	0.000	0.000	0.000	0.000
371	A	371	PRO	0	-0.024	0.008	53.596	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	ILE	0	-0.071	-0.039	53.821	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	THR	0	0.000	-0.003	57.631	0.000	0.000	0.000	0.000	0.000	0.000
374	A	374	LEU	0	0.006	0.001	61.265	-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:1:MET)