FMO DATABASE

FMODB ID: 8N28Y

Calculation Name: 2J3H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J3H

Chain ID: A

ChEMBL ID:

UniProt ID: Q39172

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	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5224250.687348
FMO2-HF: Nuclear repulsion	5091739.475706
FMO2-HF: Total energy	-132511.211643
FMO2-MP2: Total energy	-132892.596617

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.
-6.055	-0.584	2.541	-2.559	-5.451	-0.007

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 : 0.009 / q_NPA : 0.010

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	ALA	0	0.019	0.036	2.693	-1.837	1.638	0.648	-1.797	-2.326	-0.002
4	A	4	THR	0	0.030	0.012	4.058	0.269	0.408	0.008	-0.028	-0.119	0.000
5	A	5	ASN	0	0.016	-0.004	7.410	0.086	0.086	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.843	0.938	9.522	0.755	0.755	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.023	-0.041	12.837	0.046	0.046	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.003	0.013	15.705	0.035	0.035	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.041	-0.030	18.920	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.001	0.014	21.641	0.030	0.030	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.863	0.925	24.891	0.296	0.296	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.833	-0.945	27.131	-0.202	-0.202	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.096	-0.051	30.307	0.008	0.008	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.006	0.017	31.704	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.046	-0.026	34.489	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.068	0.045	38.029	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.039	-0.035	36.251	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.014	0.019	31.029	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.017	-0.026	31.968	0.009	0.009	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.877	-0.963	27.826	-0.148	-0.148	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.013	-0.004	27.161	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.854	-0.906	29.336	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.027	-0.039	23.839	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.860	-0.934	23.016	-0.321	-0.321	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.014	0.017	17.432	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.006	0.008	17.389	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.021	-0.036	11.202	-0.027	-0.027	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.010	0.021	12.035	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.001	-0.014	7.902	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.011	0.004	6.142	0.168	0.168	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.938	-0.958	5.111	-4.493	-4.344	-0.001	-0.035	-0.112	0.000
32	A	32	LEU	0	-0.030	-0.021	2.316	-0.160	1.194	1.888	-0.683	-2.559	-0.005
33	A	33	ARG	1	0.914	0.951	4.555	2.001	2.236	-0.001	-0.012	-0.222	0.000
34	A	34	VAL	0	-0.002	-0.017	6.512	0.236	0.236	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.012	-0.004	9.857	-0.037	-0.037	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.894	-0.936	10.503	-1.316	-1.316	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.033	-0.022	13.601	0.048	0.048	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.004	0.006	16.978	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.064	-0.032	18.558	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.034	0.001	15.880	0.027	0.027	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.009	0.017	14.131	0.050	0.050	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.007	0.014	6.751	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.033	-0.029	11.038	0.208	0.208	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.962	0.977	7.463	-0.320	-0.320	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.003	-0.024	9.575	0.196	0.196	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.050	-0.005	11.748	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.015	-0.037	13.970	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.016	0.010	16.561	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.064	-0.050	19.597	0.031	0.031	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.001	0.022	23.348	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.760	-0.867	25.716	-0.114	-0.114	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.031	-0.012	28.316	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.011	-0.015	26.389	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.034	0.002	23.997	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.922	0.957	29.424	0.119	0.119	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.055	-0.032	32.105	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.918	0.967	25.371	0.198	0.198	0.000	0.000	0.000	0.000
58	A	58	MET	0	0.023	0.028	27.290	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.006	0.039	30.931	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.872	0.943	34.060	0.165	0.165	0.000	0.000	0.000	0.000
61	A	70	GLN	0	-0.016	-0.009	27.899	0.004	0.004	0.000	0.000	0.000	0.000
62	A	71	ALA	0	-0.028	-0.012	30.742	0.002	0.002	0.000	0.000	0.000	0.000
63	A	72	TYR	0	-0.015	-0.032	25.165	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	73	THR	0	0.014	0.002	25.371	0.020	0.020	0.000	0.000	0.000	0.000
65	A	74	PRO	0	-0.008	-0.006	25.532	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	75	GLY	0	-0.008	0.002	24.204	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	76	GLN	0	-0.054	-0.019	20.497	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	77	PRO	0	0.002	-0.022	17.385	0.028	0.028	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.011	0.039	20.425	0.031	0.031	0.000	0.000	0.000	0.000
70	A	79	GLN	0	0.044	0.005	19.641	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	80	GLY	0	-0.005	0.003	21.360	0.027	0.027	0.000	0.000	0.000	0.000
72	A	81	TYR	0	0.025	0.023	21.531	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.032	0.003	18.923	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.017	0.014	17.366	0.006	0.006	0.000	0.000	0.000	0.000
75	A	84	SER	0	0.015	-0.008	13.585	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	85	ARG	1	0.903	0.953	11.138	-0.279	-0.279	0.000	0.000	0.000	0.000
77	A	86	ILE	0	-0.021	0.005	11.254	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.009	0.037	6.095	0.225	0.225	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.787	-0.913	7.871	0.621	0.621	0.000	0.000	0.000	0.000
80	A	89	SER	0	-0.076	-0.039	10.216	-0.169	-0.169	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.050	0.029	13.874	0.025	0.025	0.000	0.000	0.000	0.000
82	A	91	HIS	0	-0.029	-0.005	16.041	0.046	0.046	0.000	0.000	0.000	0.000
83	A	92	PRO	0	-0.001	-0.011	18.832	0.032	0.032	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.848	-0.916	21.327	0.012	0.012	0.000	0.000	0.000	0.000
85	A	94	TYR	0	-0.063	-0.019	17.101	0.034	0.034	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.811	0.887	15.956	-0.143	-0.143	0.000	0.000	0.000	0.000
87	A	96	LYS	1	0.910	0.920	10.808	-0.474	-0.474	0.000	0.000	0.000	0.000
88	A	97	GLY	0	-0.017	-0.023	12.410	0.031	0.031	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.770	-0.860	13.718	0.143	0.143	0.000	0.000	0.000	0.000
90	A	99	LEU	0	-0.012	-0.009	15.354	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	100	LEU	0	0.010	0.016	16.961	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	101	TRP	0	0.002	0.002	18.391	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.064	0.014	20.866	0.004	0.004	0.000	0.000	0.000	0.000
94	A	103	ILE	0	-0.090	-0.038	21.211	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	104	VAL	0	0.040	0.035	16.347	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	105	ALA	0	0.017	0.010	16.274	0.032	0.032	0.000	0.000	0.000	0.000
97	A	106	TRP	0	0.021	-0.015	16.541	0.011	0.011	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.761	-0.857	12.813	-0.807	-0.807	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.807	-0.881	8.657	-0.791	-0.791	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.071	-0.054	4.670	-0.201	-0.082	-0.001	-0.004	-0.113	0.000
101	A	110	SER	0	0.014	-0.004	9.565	0.008	0.008	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.034	0.019	11.748	0.030	0.030	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.014	0.000	13.739	0.049	0.049	0.000	0.000	0.000	0.000
104	A	113	THR	0	0.032	0.008	17.071	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	114	PRO	0	-0.042	-0.005	18.489	0.018	0.018	0.000	0.000	0.000	0.000
106	A	115	MET	0	-0.032	-0.025	21.278	0.012	0.012	0.000	0.000	0.000	0.000
107	A	116	THR	0	0.045	-0.001	25.093	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	117	HIS	0	0.071	0.058	27.708	0.010	0.010	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.063	-0.021	25.169	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	119	HIS	0	-0.073	-0.059	20.394	0.011	0.011	0.000	0.000	0.000	0.000
111	A	120	PHE	0	0.034	0.037	23.154	0.013	0.013	0.000	0.000	0.000	0.000
112	A	121	LYS	1	0.852	0.930	20.386	-0.123	-0.123	0.000	0.000	0.000	0.000
113	A	122	ILE	0	-0.071	-0.031	19.916	0.002	0.002	0.000	0.000	0.000	0.000
114	A	123	GLN	0	0.032	0.003	21.909	0.033	0.033	0.000	0.000	0.000	0.000
115	A	124	HIS	0	0.017	0.025	24.630	0.024	0.024	0.000	0.000	0.000	0.000
116	A	125	THR	0	0.038	0.016	20.449	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.850	-0.893	23.643	0.108	0.108	0.000	0.000	0.000	0.000
118	A	127	VAL	0	0.003	0.012	25.431	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	128	PRO	0	0.029	0.005	23.795	0.011	0.011	0.000	0.000	0.000	0.000
120	A	129	LEU	0	0.034	0.007	17.555	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	130	SER	0	-0.003	-0.023	21.128	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	131	TYR	0	0.047	0.017	22.516	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	132	TYR	0	-0.048	-0.036	22.331	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	133	THR	0	-0.036	-0.019	21.435	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.006	-0.021	24.145	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	135	LEU	0	-0.014	-0.002	27.831	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	136	LEU	0	0.012	0.009	27.156	0.003	0.003	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.044	0.038	26.426	0.003	0.003	0.000	0.000	0.000	0.000
129	A	138	MET	0	0.000	0.015	27.071	0.007	0.007	0.000	0.000	0.000	0.000
130	A	139	PRO	0	0.001	-0.007	28.396	0.003	0.003	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.040	0.027	30.630	0.004	0.004	0.000	0.000	0.000	0.000
132	A	141	MET	0	-0.014	0.009	31.630	0.006	0.006	0.000	0.000	0.000	0.000
133	A	142	THR	0	-0.022	-0.036	32.820	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.006	-0.007	35.192	0.001	0.001	0.000	0.000	0.000	0.000
135	A	144	TYR	0	0.002	0.000	36.277	0.002	0.002	0.000	0.000	0.000	0.000
136	A	145	ALA	0	0.031	0.016	37.314	0.002	0.002	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.062	0.026	38.989	0.000	0.000	0.000	0.000	0.000	0.000
138	A	147	PHE	0	-0.025	-0.008	40.885	0.000	0.000	0.000	0.000	0.000	0.000
139	A	148	TYR	0	0.028	-0.022	40.841	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	GLU	-1	-0.924	-0.954	41.039	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	150	VAL	0	0.007	0.014	42.371	0.001	0.001	0.000	0.000	0.000	0.000
142	A	151	CYS	0	-0.057	-0.008	44.588	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	152	SER	0	-0.040	-0.013	47.311	0.000	0.000	0.000	0.000	0.000	0.000
144	A	153	PRO	0	0.035	0.032	46.336	0.001	0.001	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.885	0.939	49.630	0.007	0.007	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.804	-0.931	52.059	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	156	GLY	0	-0.027	-0.007	52.789	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.844	-0.888	51.681	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	158	THR	0	-0.022	-0.030	52.339	0.000	0.000	0.000	0.000	0.000	0.000
150	A	159	VAL	0	0.001	-0.016	46.074	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	TYR	0	-0.011	-0.026	47.278	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	VAL	0	-0.008	0.010	41.218	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	SER	0	0.037	0.018	43.246	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	163	ALA	0	-0.002	-0.011	38.246	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.002	0.006	38.628	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	165	SER	0	0.022	0.029	36.932	0.002	0.002	0.000	0.000	0.000	0.000
157	A	166	GLY	0	0.009	0.008	34.137	0.000	0.000	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.010	-0.012	30.736	0.005	0.005	0.000	0.000	0.000	0.000
159	A	168	VAL	0	-0.007	0.021	32.707	0.005	0.005	0.000	0.000	0.000	0.000
160	A	169	GLY	0	0.021	-0.009	35.387	0.005	0.005	0.000	0.000	0.000	0.000
161	A	170	GLN	0	0.000	-0.008	33.004	0.009	0.009	0.000	0.000	0.000	0.000
162	A	171	LEU	0	0.024	0.038	34.281	0.005	0.005	0.000	0.000	0.000	0.000
163	A	172	VAL	0	0.021	0.003	37.267	0.003	0.003	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.029	0.017	40.454	0.002	0.002	0.000	0.000	0.000	0.000
165	A	174	GLN	0	0.030	0.005	36.450	0.007	0.007	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.026	-0.020	38.398	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	ALA	0	-0.005	-0.002	42.160	0.002	0.002	0.000	0.000	0.000	0.000
168	A	177	LYS	1	0.824	0.885	44.526	0.004	0.004	0.000	0.000	0.000	0.000
169	A	178	MET	0	-0.056	-0.025	41.530	0.002	0.002	0.000	0.000	0.000	0.000
170	A	179	MET	0	-0.062	-0.009	45.654	0.001	0.001	0.000	0.000	0.000	0.000
171	A	180	GLY	0	0.010	0.007	48.143	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	181	CYS	0	-0.078	-0.014	48.578	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	182	TYR	0	-0.045	-0.022	49.838	0.002	0.002	0.000	0.000	0.000	0.000
174	A	183	VAL	0	-0.021	-0.017	44.872	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	184	VAL	0	0.015	0.021	48.056	0.001	0.001	0.000	0.000	0.000	0.000
176	A	185	GLY	0	0.000	-0.007	44.337	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.036	-0.020	44.174	0.000	0.000	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.025	-0.027	40.658	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.022	0.000	40.923	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	SER	0	-0.016	-0.040	40.412	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	190	LYS	1	0.873	0.945	42.465	0.020	0.020	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.771	-0.858	39.116	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.837	0.899	35.536	0.056	0.056	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.065	-0.032	39.789	0.001	0.001	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.801	-0.899	42.515	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	195	LEU	0	-0.011	0.028	36.481	0.004	0.004	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.018	-0.006	40.276	0.003	0.003	0.000	0.000	0.000	0.000
188	A	197	LYS	1	0.872	0.946	42.361	0.013	0.013	0.000	0.000	0.000	0.000
189	A	198	THR	0	-0.059	-0.051	42.068	0.003	0.003	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.883	0.937	36.169	-0.016	-0.016	0.000	0.000	0.000	0.000
191	A	200	PHE	0	-0.043	-0.031	35.486	0.002	0.002	0.000	0.000	0.000	0.000
192	A	201	GLY	0	0.035	0.037	41.191	0.001	0.001	0.000	0.000	0.000	0.000
193	A	202	PHE	0	-0.064	-0.041	40.913	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	203	ASP	-1	-0.783	-0.862	46.028	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.774	-0.875	48.636	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	205	ALA	0	-0.061	-0.045	45.869	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	206	PHE	0	0.028	0.015	47.321	0.001	0.001	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.046	0.004	45.271	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	208	TYR	0	-0.008	-0.015	41.394	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.836	0.919	43.536	0.046	0.046	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.880	-0.924	47.039	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.730	-0.839	49.859	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	212	SER	0	-0.076	-0.030	51.655	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	ASP	-1	-0.877	-0.938	53.930	-0.026	-0.026	0.000	0.000	0.000	0.000
205	A	214	LEU	0	-0.022	-0.032	49.638	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	THR	0	0.023	0.011	53.411	0.001	0.001	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.038	-0.003	56.087	0.001	0.001	0.000	0.000	0.000	0.000
208	A	217	ALA	0	0.004	0.027	52.620	0.001	0.001	0.000	0.000	0.000	0.000
209	A	218	LEU	0	-0.007	-0.020	50.394	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.837	0.918	54.131	0.024	0.024	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.795	0.888	53.095	0.023	0.023	0.000	0.000	0.000	0.000
212	A	221	CYS	0	-0.043	-0.032	52.575	0.001	0.001	0.000	0.000	0.000	0.000
213	A	222	PHE	0	0.025	0.019	50.233	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	PRO	0	0.023	0.015	56.175	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	ASN	0	-0.042	-0.024	58.641	0.000	0.000	0.000	0.000	0.000	0.000
216	A	225	GLY	0	0.040	0.041	57.389	0.000	0.000	0.000	0.000	0.000	0.000
217	A	226	ILE	0	-0.042	-0.006	51.236	0.001	0.001	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.777	-0.858	53.224	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	228	ILE	0	0.006	-0.001	47.289	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	229	TYR	0	-0.054	-0.067	45.645	0.001	0.001	0.000	0.000	0.000	0.000
221	A	230	PHE	0	-0.008	-0.010	38.879	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	231	GLU	-1	-0.763	-0.876	43.456	-0.051	-0.051	0.000	0.000	0.000	0.000
223	A	232	ASN	0	0.048	0.002	38.797	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.006	0.009	39.891	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.048	0.029	42.164	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.036	0.015	45.195	0.002	0.002	0.000	0.000	0.000	0.000
227	A	236	LYS	1	1.002	0.997	47.953	0.048	0.048	0.000	0.000	0.000	0.000
228	A	237	MET	0	-0.012	0.044	46.366	0.004	0.004	0.000	0.000	0.000	0.000
229	A	238	LEU	0	0.032	0.025	48.208	0.003	0.003	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.738	-0.869	49.967	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	240	ALA	0	-0.025	-0.004	52.074	0.002	0.002	0.000	0.000	0.000	0.000
232	A	241	VAL	0	0.053	0.035	49.447	0.003	0.003	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.013	0.013	52.373	0.002	0.002	0.000	0.000	0.000	0.000
234	A	243	VAL	0	-0.076	-0.028	54.992	0.002	0.002	0.000	0.000	0.000	0.000
235	A	244	ASN	0	-0.079	-0.083	55.060	0.004	0.004	0.000	0.000	0.000	0.000
236	A	245	MET	0	-0.041	0.028	51.538	0.002	0.002	0.000	0.000	0.000	0.000
237	A	246	ASN	0	-0.007	-0.007	56.341	0.000	0.000	0.000	0.000	0.000	0.000
238	A	247	MET	0	-0.056	-0.040	57.728	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	248	HIS	0	-0.004	-0.009	57.821	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	GLY	0	0.036	0.055	54.592	0.001	0.001	0.000	0.000	0.000	0.000
241	A	250	ARG	1	0.728	0.831	50.198	0.018	0.018	0.000	0.000	0.000	0.000
242	A	251	ILE	0	0.004	-0.005	47.445	0.000	0.000	0.000	0.000	0.000	0.000
243	A	252	ALA	0	0.007	0.005	43.901	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	253	VAL	0	-0.056	-0.050	42.911	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	254	CYS	0	-0.046	0.001	37.855	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	255	GLY	0	0.044	0.011	38.300	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	256	MET	0	-0.067	-0.032	39.262	0.005	0.005	0.000	0.000	0.000	0.000
248	A	257	ILE	0	0.029	-0.006	36.246	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.117	-0.059	38.841	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	259	GLN	0	0.043	-0.011	41.113	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	260	TYR	0	-0.007	0.000	35.311	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	261	ASN	0	0.007	-0.011	35.645	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.049	-0.001	38.798	0.000	0.000	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.904	-0.953	41.864	-0.096	-0.096	0.000	0.000	0.000	0.000
255	A	264	ASN	0	-0.071	-0.046	43.327	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	GLN	0	-0.002	0.000	42.150	0.005	0.005	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.844	-0.919	46.671	-0.058	-0.058	0.000	0.000	0.000	0.000
258	A	267	GLY	0	-0.022	-0.004	49.247	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	VAL	0	-0.051	-0.021	50.510	0.001	0.001	0.000	0.000	0.000	0.000
260	A	269	HIS	0	-0.036	-0.026	53.276	0.000	0.000	0.000	0.000	0.000	0.000
261	A	270	ASN	0	-0.072	-0.044	56.104	0.002	0.002	0.000	0.000	0.000	0.000
262	A	271	LEU	0	0.032	0.011	53.365	0.002	0.002	0.000	0.000	0.000	0.000
263	A	272	SER	0	0.024	0.016	56.732	0.001	0.001	0.000	0.000	0.000	0.000
264	A	273	ASN	0	-0.014	-0.031	58.255	0.002	0.002	0.000	0.000	0.000	0.000
265	A	274	ILE	0	0.002	0.019	54.870	0.002	0.002	0.000	0.000	0.000	0.000
266	A	275	ILE	0	-0.001	0.010	58.022	0.001	0.001	0.000	0.000	0.000	0.000
267	A	276	TYR	0	-0.017	-0.017	61.449	0.001	0.001	0.000	0.000	0.000	0.000
268	A	277	LYS	1	0.896	0.942	59.292	0.025	0.025	0.000	0.000	0.000	0.000
269	A	278	ARG	1	0.915	0.950	59.341	0.023	0.023	0.000	0.000	0.000	0.000
270	A	279	ASN	0	-0.071	-0.028	54.214	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	ARG	1	0.894	0.944	48.664	0.028	0.028	0.000	0.000	0.000	0.000
272	A	281	ILE	0	0.038	0.015	48.485	0.000	0.000	0.000	0.000	0.000	0.000
273	A	282	GLN	0	-0.064	-0.031	45.280	0.002	0.002	0.000	0.000	0.000	0.000
274	A	283	GLY	0	0.018	0.023	43.827	0.000	0.000	0.000	0.000	0.000	0.000
275	A	284	PHE	0	-0.045	-0.028	38.198	0.002	0.002	0.000	0.000	0.000	0.000
276	A	285	VAL	0	0.100	0.050	35.105	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	286	VAL	0	0.003	-0.001	32.314	0.003	0.003	0.000	0.000	0.000	0.000
278	A	287	SER	0	0.016	-0.004	31.995	0.003	0.003	0.000	0.000	0.000	0.000
279	A	288	ASP	-1	-0.931	-0.957	33.469	-0.073	-0.073	0.000	0.000	0.000	0.000
280	A	289	PHE	0	-0.050	-0.034	35.852	0.007	0.007	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.024	0.010	29.087	0.009	0.009	0.000	0.000	0.000	0.000
282	A	291	ASP	-1	-0.806	-0.881	32.722	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	292	LYS	1	0.808	0.889	34.982	0.041	0.041	0.000	0.000	0.000	0.000
284	A	293	TYR	0	-0.011	-0.023	27.303	0.006	0.006	0.000	0.000	0.000	0.000
285	A	294	SER	0	0.054	0.007	32.345	0.003	0.003	0.000	0.000	0.000	0.000
286	A	295	LYS	1	0.912	0.973	33.208	0.018	0.018	0.000	0.000	0.000	0.000
287	A	296	PHE	0	-0.030	-0.012	31.385	0.003	0.003	0.000	0.000	0.000	0.000
288	A	297	LEU	0	-0.002	0.001	28.348	0.005	0.005	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.935	-0.979	32.644	0.042	0.042	0.000	0.000	0.000	0.000
290	A	299	PHE	0	-0.037	0.005	35.036	0.003	0.003	0.000	0.000	0.000	0.000
291	A	300	VAL	0	0.013	-0.006	32.989	0.002	0.002	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.014	0.005	29.058	0.003	0.003	0.000	0.000	0.000	0.000
293	A	302	PRO	0	-0.026	-0.017	33.194	0.005	0.005	0.000	0.000	0.000	0.000
294	A	303	HIS	0	0.015	-0.013	36.301	0.002	0.002	0.000	0.000	0.000	0.000
295	A	304	ILE	0	-0.010	0.006	30.763	0.001	0.001	0.000	0.000	0.000	0.000
296	A	305	ARG	1	0.800	0.867	29.786	-0.074	-0.074	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.852	-0.904	33.863	0.048	0.048	0.000	0.000	0.000	0.000
298	A	307	GLY	0	-0.027	-0.005	35.953	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	308	LYS	1	0.748	0.885	37.141	-0.039	-0.039	0.000	0.000	0.000	0.000
300	A	309	ILE	0	-0.019	-0.015	34.700	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	310	THR	0	-0.026	-0.017	34.733	0.003	0.003	0.000	0.000	0.000	0.000
302	A	311	TYR	0	-0.006	-0.045	26.713	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	312	VAL	0	-0.017	0.009	32.126	0.005	0.005	0.000	0.000	0.000	0.000
304	A	313	GLU	-1	-0.817	-0.879	25.319	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	314	ASP	-1	-0.841	-0.919	28.311	-0.045	-0.045	0.000	0.000	0.000	0.000
306	A	315	VAL	0	-0.026	-0.024	22.198	-0.009	-0.009	0.000	0.000	0.000	0.000
307	A	316	ALA	0	0.023	0.034	22.540	0.003	0.003	0.000	0.000	0.000	0.000
308	A	317	ASP	-1	-0.922	-0.980	19.120	-0.033	-0.033	0.000	0.000	0.000	0.000
309	A	318	GLY	0	0.017	0.008	15.815	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	319	LEU	0	-0.005	-0.022	13.641	0.014	0.014	0.000	0.000	0.000	0.000
311	A	320	GLU	-1	-0.877	-0.954	16.306	-0.379	-0.379	0.000	0.000	0.000	0.000
312	A	321	LYS	1	0.840	0.925	19.184	0.167	0.167	0.000	0.000	0.000	0.000
313	A	322	ALA	0	0.025	0.026	19.846	0.020	0.020	0.000	0.000	0.000	0.000
314	A	323	PRO	0	0.015	-0.007	21.314	0.013	0.013	0.000	0.000	0.000	0.000
315	A	324	GLU	-1	-0.818	-0.921	24.304	-0.166	-0.166	0.000	0.000	0.000	0.000
316	A	325	ALA	0	-0.036	-0.003	24.373	0.016	0.016	0.000	0.000	0.000	0.000
317	A	326	LEU	0	-0.020	-0.012	24.618	0.013	0.013	0.000	0.000	0.000	0.000
318	A	327	VAL	0	-0.017	0.003	27.098	0.011	0.011	0.000	0.000	0.000	0.000
319	A	328	GLY	0	-0.003	-0.008	29.564	0.011	0.011	0.000	0.000	0.000	0.000
320	A	329	LEU	0	-0.028	0.000	29.045	0.012	0.012	0.000	0.000	0.000	0.000
321	A	330	PHE	0	-0.033	-0.015	29.511	0.010	0.010	0.000	0.000	0.000	0.000
322	A	331	HIS	0	-0.015	-0.004	33.886	0.006	0.006	0.000	0.000	0.000	0.000
323	A	332	GLY	0	-0.026	-0.012	35.379	0.006	0.006	0.000	0.000	0.000	0.000
324	A	333	LYS	1	0.918	0.955	32.702	0.104	0.104	0.000	0.000	0.000	0.000
325	A	334	ASN	0	0.009	0.024	30.903	0.002	0.002	0.000	0.000	0.000	0.000
326	A	335	VAL	0	-0.019	-0.013	31.927	0.004	0.004	0.000	0.000	0.000	0.000
327	A	336	GLY	0	0.038	0.027	32.306	0.006	0.006	0.000	0.000	0.000	0.000
328	A	337	LYS	1	0.750	0.867	25.237	0.077	0.077	0.000	0.000	0.000	0.000
329	A	338	GLN	0	0.053	0.037	25.777	0.003	0.003	0.000	0.000	0.000	0.000
330	A	339	VAL	0	0.018	0.027	21.263	-0.014	-0.014	0.000	0.000	0.000	0.000
331	A	340	VAL	0	0.025	0.005	18.365	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	341	VAL	0	-0.042	-0.028	15.919	-0.005	-0.005	0.000	0.000	0.000	0.000
333	A	342	VAL	0	-0.001	0.003	12.092	-0.014	-0.014	0.000	0.000	0.000	0.000
334	A	343	ALA	0	-0.004	-0.025	10.665	-0.028	-0.028	0.000	0.000	0.000	0.000
335	A	344	ARG	1	0.909	0.975	12.636	-0.017	-0.017	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.861	-0.916	11.808	0.227	0.227	0.000	0.000	0.000	0.000

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