FMO DATABASE

FMODB ID: N21VQ

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	336
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5229242.367519
FMO2-HF: Nuclear repulsion	5096729.627068
FMO2-HF: Total energy	-132512.740451
FMO2-MP2: Total energy	-132894.070125

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.
-7.091	-1.593	3.88	-3.157	-6.22	-0.008

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 : 0.020 / 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	ALA	0	-0.014	0.000	2.570	-2.882	0.544	0.961	-2.009	-2.378	-0.004
4	A	4	THR	0	0.024	0.014	4.040	0.414	0.552	0.005	-0.029	-0.114	0.000
5	A	5	ASN	0	0.025	0.006	7.277	0.000	0.000	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.839	0.932	9.687	0.804	0.804	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.036	-0.040	12.966	0.023	0.023	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.007	0.010	15.854	0.043	0.043	0.000	0.000	0.000	0.000
9	A	9	ILE	0	-0.057	-0.017	19.067	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.016	0.018	21.974	0.027	0.027	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.862	0.916	25.112	0.311	0.311	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.785	-0.894	27.798	-0.211	-0.211	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.078	-0.053	30.601	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.001	-0.001	31.995	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.049	-0.030	34.836	0.003	0.003	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.089	0.057	38.392	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.057	-0.040	36.827	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.000	0.022	31.629	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.039	-0.039	32.382	0.011	0.011	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.828	-0.940	28.364	-0.160	-0.160	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.028	-0.006	27.607	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.856	-0.919	29.243	-0.195	-0.195	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.037	-0.040	23.982	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.839	-0.911	22.829	-0.350	-0.350	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.013	-0.001	17.807	-0.018	-0.018	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.019	0.009	17.275	0.009	0.009	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.038	-0.042	11.372	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.030	0.007	12.245	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.011	-0.025	7.913	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.020	0.016	6.561	0.212	0.212	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.864	-0.933	5.006	-4.479	-4.479	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.020	-0.021	2.315	-0.280	1.196	2.915	-1.016	-3.375	-0.004
33	A	33	ARG	1	0.883	0.939	3.943	1.935	2.298	0.000	-0.102	-0.261	0.000
34	A	34	VAL	0	-0.035	-0.030	6.159	0.368	0.368	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.019	0.004	9.505	-0.082	-0.082	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.881	-0.936	10.532	-1.482	-1.482	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.037	-0.027	13.386	0.063	0.063	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.055	-0.020	16.600	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.013	-0.011	18.870	0.027	0.027	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.023	0.007	15.541	0.035	0.035	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.023	-0.019	14.099	0.037	0.037	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.023	0.037	6.818	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.023	-0.022	11.206	0.198	0.198	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.928	0.968	8.240	-0.208	-0.208	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.013	-0.009	9.837	0.208	0.208	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.066	-0.026	12.225	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.019	-0.048	14.573	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.007	0.011	16.984	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.045	-0.055	20.029	0.034	0.034	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.005	0.024	23.767	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.726	-0.844	25.994	-0.143	-0.143	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.035	-0.003	28.905	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.024	-0.040	26.746	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.029	0.003	24.242	0.002	0.002	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.902	0.953	29.579	0.136	0.136	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.026	-0.006	32.448	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.868	0.949	25.928	0.234	0.234	0.000	0.000	0.000	0.000
58	A	58	MET	0	0.028	0.034	27.449	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.023	0.038	31.404	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.784	0.886	34.155	0.182	0.182	0.000	0.000	0.000	0.000
61	A	70	GLN	0	-0.019	-0.008	27.942	0.006	0.006	0.000	0.000	0.000	0.000
62	A	71	ALA	0	-0.039	-0.024	30.716	0.001	0.001	0.000	0.000	0.000	0.000
63	A	72	TYR	0	-0.016	-0.029	25.540	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	73	THR	0	0.033	0.008	25.466	0.028	0.028	0.000	0.000	0.000	0.000
65	A	74	PRO	0	-0.009	-0.004	25.802	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	75	GLY	0	-0.001	0.004	24.278	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	76	GLN	0	-0.031	-0.005	21.277	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	77	PRO	0	0.000	-0.004	17.306	0.037	0.037	0.000	0.000	0.000	0.000
69	A	78	ILE	0	-0.003	0.026	20.154	0.018	0.018	0.000	0.000	0.000	0.000
70	A	79	GLN	0	0.051	0.010	19.940	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	80	GLY	0	0.001	0.015	21.883	0.031	0.031	0.000	0.000	0.000	0.000
72	A	81	TYR	0	0.031	0.021	22.363	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.012	-0.005	19.470	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	83	VAL	0	-0.033	-0.010	18.345	0.017	0.017	0.000	0.000	0.000	0.000
75	A	84	SER	0	0.019	-0.001	14.091	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	85	ARG	1	0.879	0.934	11.377	-0.182	-0.182	0.000	0.000	0.000	0.000
77	A	86	ILE	0	-0.033	-0.002	11.688	-0.097	-0.097	0.000	0.000	0.000	0.000
78	A	87	ILE	0	-0.028	-0.003	5.947	0.218	0.218	0.000	0.000	0.000	0.000
79	A	88	GLU	-1	-0.753	-0.887	7.402	0.454	0.454	0.000	0.000	0.000	0.000
80	A	89	SER	0	-0.056	-0.030	10.427	-0.126	-0.126	0.000	0.000	0.000	0.000
81	A	90	GLY	0	0.036	0.027	13.586	0.041	0.041	0.000	0.000	0.000	0.000
82	A	91	HIS	0	-0.033	-0.013	15.714	0.027	0.027	0.000	0.000	0.000	0.000
83	A	92	PRO	0	0.017	0.005	18.655	0.028	0.028	0.000	0.000	0.000	0.000
84	A	93	ASP	-1	-0.850	-0.922	20.895	-0.037	-0.037	0.000	0.000	0.000	0.000
85	A	94	TYR	0	-0.060	-0.021	17.209	0.031	0.031	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.803	0.877	15.565	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	96	LYS	1	0.865	0.898	10.379	-0.335	-0.335	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.012	0.015	12.849	0.071	0.071	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.791	-0.878	14.011	0.074	0.074	0.000	0.000	0.000	0.000
90	A	99	LEU	0	-0.016	-0.006	15.573	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.015	-0.002	17.365	0.000	0.000	0.000	0.000	0.000	0.000
92	A	101	TRP	0	0.034	0.023	18.767	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	102	GLY	0	0.057	0.016	21.261	0.008	0.008	0.000	0.000	0.000	0.000
94	A	103	ILE	0	-0.047	-0.010	21.676	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	104	VAL	0	0.026	0.025	16.983	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	105	ALA	0	-0.001	-0.005	16.493	0.039	0.039	0.000	0.000	0.000	0.000
97	A	106	TRP	0	0.009	-0.015	16.663	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	107	GLU	-1	-0.779	-0.859	12.899	-0.893	-0.893	0.000	0.000	0.000	0.000
99	A	108	GLU	-1	-0.789	-0.885	8.800	-0.830	-0.830	0.000	0.000	0.000	0.000
100	A	109	TYR	0	-0.070	-0.042	4.915	-0.145	-0.050	-0.001	-0.001	-0.092	0.000
101	A	110	SER	0	0.004	-0.015	9.847	0.032	0.032	0.000	0.000	0.000	0.000
102	A	111	VAL	0	0.010	0.009	11.863	0.007	0.007	0.000	0.000	0.000	0.000
103	A	112	ILE	0	-0.011	0.001	13.906	0.073	0.073	0.000	0.000	0.000	0.000
104	A	113	THR	0	0.037	0.005	17.278	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	114	PRO	0	-0.015	0.005	18.632	0.025	0.025	0.000	0.000	0.000	0.000
106	A	115	MET	0	0.009	0.004	21.599	0.021	0.021	0.000	0.000	0.000	0.000
107	A	116	THR	0	0.031	0.001	25.413	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	117	HIS	0	0.032	0.022	28.149	0.005	0.005	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.038	-0.018	25.525	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	119	HIS	0	-0.066	-0.042	20.879	0.000	0.000	0.000	0.000	0.000	0.000
111	A	120	PHE	0	0.024	0.024	23.426	0.012	0.012	0.000	0.000	0.000	0.000
112	A	121	LYS	1	0.866	0.942	20.403	-0.066	-0.066	0.000	0.000	0.000	0.000
113	A	122	ILE	0	-0.043	-0.008	20.290	0.008	0.008	0.000	0.000	0.000	0.000
114	A	123	GLN	0	0.021	-0.007	22.513	0.028	0.028	0.000	0.000	0.000	0.000
115	A	124	HIS	0	0.054	0.042	24.908	0.027	0.027	0.000	0.000	0.000	0.000
116	A	125	THR	0	0.023	0.009	20.847	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	126	ASP	-1	-0.863	-0.892	23.998	0.082	0.082	0.000	0.000	0.000	0.000
118	A	127	VAL	0	0.008	0.004	25.684	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	128	PRO	0	0.013	0.007	23.915	0.005	0.005	0.000	0.000	0.000	0.000
120	A	129	LEU	0	0.040	0.023	17.951	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	130	SER	0	0.011	-0.023	21.795	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	131	TYR	0	0.048	0.024	22.650	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	132	TYR	0	-0.055	-0.033	22.760	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	133	THR	0	-0.028	-0.030	22.002	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	134	GLY	0	0.006	-0.016	24.616	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	135	LEU	0	-0.023	-0.001	28.324	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	136	LEU	0	0.025	0.006	27.346	0.005	0.005	0.000	0.000	0.000	0.000
128	A	137	GLY	0	0.041	0.039	26.948	0.000	0.000	0.000	0.000	0.000	0.000
129	A	138	MET	0	-0.007	0.017	27.605	0.010	0.010	0.000	0.000	0.000	0.000
130	A	139	PRO	0	0.005	0.006	28.655	0.007	0.007	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.051	0.025	31.094	0.005	0.005	0.000	0.000	0.000	0.000
132	A	141	MET	0	0.002	0.015	31.986	0.008	0.008	0.000	0.000	0.000	0.000
133	A	142	THR	0	-0.040	-0.045	33.181	0.000	0.000	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.019	-0.007	35.591	0.003	0.003	0.000	0.000	0.000	0.000
135	A	144	TYR	0	0.030	0.017	36.700	0.003	0.003	0.000	0.000	0.000	0.000
136	A	145	ALA	0	0.002	0.000	37.768	0.003	0.003	0.000	0.000	0.000	0.000
137	A	146	GLY	0	0.059	0.013	39.279	0.002	0.002	0.000	0.000	0.000	0.000
138	A	147	PHE	0	0.007	-0.005	41.195	0.001	0.001	0.000	0.000	0.000	0.000
139	A	148	TYR	0	0.004	-0.014	41.193	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	GLU	-1	-0.875	-0.925	41.387	-0.038	-0.038	0.000	0.000	0.000	0.000
141	A	150	VAL	0	-0.036	-0.013	42.558	0.001	0.001	0.000	0.000	0.000	0.000
142	A	151	CYS	0	-0.064	-0.021	44.912	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	SER	0	-0.062	-0.015	47.386	0.001	0.001	0.000	0.000	0.000	0.000
144	A	153	PRO	0	0.022	0.026	47.001	0.001	0.001	0.000	0.000	0.000	0.000
145	A	154	LYS	1	0.818	0.879	50.207	0.018	0.018	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.790	-0.879	52.240	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	156	GLY	0	-0.021	-0.005	52.967	0.000	0.000	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.781	-0.858	52.548	-0.026	-0.026	0.000	0.000	0.000	0.000
149	A	158	THR	0	-0.020	-0.029	52.592	0.000	0.000	0.000	0.000	0.000	0.000
150	A	159	VAL	0	-0.013	-0.015	46.839	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	160	TYR	0	-0.023	-0.015	46.718	0.000	0.000	0.000	0.000	0.000	0.000
152	A	161	VAL	0	0.011	0.003	41.826	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	162	SER	0	0.011	0.008	43.685	0.000	0.000	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.010	-0.006	38.626	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.008	0.022	38.846	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	165	SER	0	-0.002	0.012	36.748	0.001	0.001	0.000	0.000	0.000	0.000
157	A	166	GLY	0	-0.011	0.000	34.633	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	167	ALA	0	-0.005	-0.018	31.322	0.005	0.005	0.000	0.000	0.000	0.000
159	A	168	VAL	0	-0.001	0.014	33.259	0.005	0.005	0.000	0.000	0.000	0.000
160	A	169	GLY	0	0.045	0.014	35.740	0.005	0.005	0.000	0.000	0.000	0.000
161	A	170	GLN	0	0.010	-0.007	33.525	0.009	0.009	0.000	0.000	0.000	0.000
162	A	171	LEU	0	-0.006	0.023	34.593	0.006	0.006	0.000	0.000	0.000	0.000
163	A	172	VAL	0	-0.001	0.003	37.629	0.004	0.004	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.030	0.015	40.698	0.003	0.003	0.000	0.000	0.000	0.000
165	A	174	GLN	0	0.016	-0.008	37.082	0.008	0.008	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.001	-0.009	38.518	0.003	0.003	0.000	0.000	0.000	0.000
167	A	176	ALA	0	0.028	0.016	42.419	0.002	0.002	0.000	0.000	0.000	0.000
168	A	177	LYS	1	0.802	0.875	45.052	0.015	0.015	0.000	0.000	0.000	0.000
169	A	178	MET	0	-0.044	-0.013	41.810	0.002	0.002	0.000	0.000	0.000	0.000
170	A	179	MET	0	-0.071	-0.014	46.053	0.001	0.001	0.000	0.000	0.000	0.000
171	A	180	GLY	0	0.009	-0.004	48.820	0.000	0.000	0.000	0.000	0.000	0.000
172	A	181	CYS	0	-0.074	-0.014	49.040	0.000	0.000	0.000	0.000	0.000	0.000
173	A	182	TYR	0	-0.034	-0.015	50.642	0.002	0.002	0.000	0.000	0.000	0.000
174	A	183	VAL	0	-0.022	-0.016	45.516	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	184	VAL	0	0.003	0.007	48.452	0.001	0.001	0.000	0.000	0.000	0.000
176	A	185	GLY	0	0.020	-0.006	44.808	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.039	-0.008	44.353	0.001	0.001	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.020	-0.019	40.519	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.022	0.003	41.015	0.001	0.001	0.000	0.000	0.000	0.000
180	A	189	SER	0	-0.003	-0.027	40.600	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	190	LYS	1	0.869	0.935	42.728	0.030	0.030	0.000	0.000	0.000	0.000
182	A	191	GLU	-1	-0.779	-0.872	39.644	-0.038	-0.038	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.828	0.907	36.058	0.072	0.072	0.000	0.000	0.000	0.000
184	A	193	VAL	0	-0.023	-0.006	40.073	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	ASP	-1	-0.797	-0.900	43.615	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	195	LEU	0	-0.006	0.021	37.054	0.004	0.004	0.000	0.000	0.000	0.000
187	A	196	LEU	0	-0.031	-0.010	40.625	0.003	0.003	0.000	0.000	0.000	0.000
188	A	197	LYS	1	0.852	0.928	42.806	0.024	0.024	0.000	0.000	0.000	0.000
189	A	198	THR	0	-0.066	-0.062	42.810	0.003	0.003	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.906	0.958	36.477	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	PHE	0	-0.041	-0.024	35.755	0.001	0.001	0.000	0.000	0.000	0.000
192	A	201	GLY	0	0.025	0.028	41.485	0.000	0.000	0.000	0.000	0.000	0.000
193	A	202	PHE	0	-0.029	-0.028	41.486	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	203	ASP	-1	-0.809	-0.870	46.506	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.768	-0.873	49.549	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	205	ALA	0	-0.060	-0.040	45.981	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	206	PHE	0	0.045	0.031	47.737	0.001	0.001	0.000	0.000	0.000	0.000
198	A	207	ASN	0	0.053	0.002	45.531	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	208	TYR	0	-0.013	-0.010	41.511	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.820	0.903	43.703	0.057	0.057	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.811	-0.890	47.120	-0.037	-0.037	0.000	0.000	0.000	0.000
202	A	211	GLU	-1	-0.824	-0.867	49.839	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	212	SER	0	-0.006	-0.021	51.770	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	213	ASP	-1	-0.881	-0.923	54.077	-0.034	-0.034	0.000	0.000	0.000	0.000
205	A	214	LEU	0	-0.028	-0.031	49.839	0.000	0.000	0.000	0.000	0.000	0.000
206	A	215	THR	0	0.034	0.021	53.494	0.001	0.001	0.000	0.000	0.000	0.000
207	A	216	ALA	0	0.021	0.003	56.177	0.002	0.002	0.000	0.000	0.000	0.000
208	A	217	ALA	0	0.022	0.022	53.218	0.002	0.002	0.000	0.000	0.000	0.000
209	A	218	LEU	0	-0.015	-0.012	50.834	0.002	0.002	0.000	0.000	0.000	0.000
210	A	219	LYS	1	0.853	0.915	54.612	0.032	0.032	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.758	0.848	53.739	0.031	0.031	0.000	0.000	0.000	0.000
212	A	221	CYS	0	-0.029	-0.017	52.958	0.001	0.001	0.000	0.000	0.000	0.000
213	A	222	PHE	0	0.002	0.007	50.768	0.001	0.001	0.000	0.000	0.000	0.000
214	A	223	PRO	0	0.024	0.015	56.727	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	224	ASN	0	-0.049	-0.023	59.182	0.001	0.001	0.000	0.000	0.000	0.000
216	A	225	GLY	0	0.035	0.034	57.991	0.000	0.000	0.000	0.000	0.000	0.000
217	A	226	ILE	0	-0.031	0.001	51.864	0.001	0.001	0.000	0.000	0.000	0.000
218	A	227	ASP	-1	-0.791	-0.872	53.808	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	228	ILE	0	-0.017	-0.006	47.960	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	229	TYR	0	-0.040	-0.053	46.255	0.001	0.001	0.000	0.000	0.000	0.000
221	A	230	PHE	0	0.014	0.003	39.090	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	231	GLU	-1	-0.742	-0.851	44.035	-0.064	-0.064	0.000	0.000	0.000	0.000
223	A	232	ASN	0	0.051	0.011	38.955	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	233	VAL	0	-0.046	-0.027	40.015	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	234	GLY	0	0.047	0.025	42.446	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	235	GLY	0	0.046	0.024	45.510	0.002	0.002	0.000	0.000	0.000	0.000
227	A	236	LYS	1	0.977	0.969	48.240	0.056	0.056	0.000	0.000	0.000	0.000
228	A	237	MET	0	-0.035	0.005	46.719	0.004	0.004	0.000	0.000	0.000	0.000
229	A	238	LEU	0	0.040	0.026	48.488	0.003	0.003	0.000	0.000	0.000	0.000
230	A	239	ASP	-1	-0.738	-0.858	50.182	-0.049	-0.049	0.000	0.000	0.000	0.000
231	A	240	ALA	0	-0.018	0.010	52.285	0.003	0.003	0.000	0.000	0.000	0.000
232	A	241	VAL	0	0.033	0.017	49.997	0.003	0.003	0.000	0.000	0.000	0.000
233	A	242	LEU	0	0.013	0.016	53.007	0.002	0.002	0.000	0.000	0.000	0.000
234	A	243	VAL	0	-0.054	-0.002	55.713	0.002	0.002	0.000	0.000	0.000	0.000
235	A	244	ASN	0	-0.091	-0.070	55.347	0.004	0.004	0.000	0.000	0.000	0.000
236	A	245	MET	0	0.010	0.045	52.099	0.002	0.002	0.000	0.000	0.000	0.000
237	A	246	ASN	0	-0.015	-0.017	56.485	0.001	0.001	0.000	0.000	0.000	0.000
238	A	247	MET	0	-0.042	-0.027	58.401	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	248	HIS	0	0.010	0.001	58.247	0.000	0.000	0.000	0.000	0.000	0.000
240	A	249	GLY	0	0.015	0.027	55.121	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	ARG	1	0.721	0.814	50.491	0.029	0.029	0.000	0.000	0.000	0.000
242	A	251	ILE	0	0.009	-0.012	47.752	0.000	0.000	0.000	0.000	0.000	0.000
243	A	252	ALA	0	0.025	0.027	43.982	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	253	VAL	0	-0.022	-0.031	43.083	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	254	CYS	0	-0.048	-0.004	38.015	-0.004	-0.004	0.000	0.000	0.000	0.000
246	A	255	GLY	0	0.013	-0.012	38.695	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	256	MET	0	-0.036	-0.014	39.719	0.006	0.006	0.000	0.000	0.000	0.000
248	A	257	ILE	0	0.031	0.008	36.397	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.101	-0.054	38.881	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	259	GLN	0	0.036	-0.009	41.623	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	260	TYR	0	-0.019	-0.005	35.554	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	261	ASN	0	0.029	-0.005	35.993	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	262	LEU	0	-0.035	0.003	38.746	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	263	GLU	-1	-0.896	-0.949	41.802	-0.110	-0.110	0.000	0.000	0.000	0.000
255	A	264	ASN	0	-0.065	-0.038	43.493	0.001	0.001	0.000	0.000	0.000	0.000
256	A	265	GLN	0	-0.030	-0.009	42.290	0.004	0.004	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.832	-0.913	46.937	-0.067	-0.067	0.000	0.000	0.000	0.000
258	A	267	GLY	0	-0.006	0.006	49.582	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	268	VAL	0	-0.064	-0.039	50.791	0.001	0.001	0.000	0.000	0.000	0.000
260	A	269	HIS	0	-0.045	-0.039	53.738	0.000	0.000	0.000	0.000	0.000	0.000
261	A	270	ASN	0	-0.075	-0.052	56.691	0.002	0.002	0.000	0.000	0.000	0.000
262	A	271	LEU	0	0.045	0.014	53.700	0.002	0.002	0.000	0.000	0.000	0.000
263	A	272	SER	0	0.021	0.008	56.958	0.001	0.001	0.000	0.000	0.000	0.000
264	A	273	ASN	0	-0.002	-0.031	58.800	0.002	0.002	0.000	0.000	0.000	0.000
265	A	274	ILE	0	-0.018	0.003	55.139	0.002	0.002	0.000	0.000	0.000	0.000
266	A	275	ILE	0	0.004	0.013	58.415	0.001	0.001	0.000	0.000	0.000	0.000
267	A	276	TYR	0	-0.008	-0.007	61.766	0.002	0.002	0.000	0.000	0.000	0.000
268	A	277	LYS	1	0.881	0.930	59.403	0.034	0.034	0.000	0.000	0.000	0.000
269	A	278	ARG	1	0.897	0.948	59.954	0.030	0.030	0.000	0.000	0.000	0.000
270	A	279	ASN	0	-0.058	-0.018	54.873	0.000	0.000	0.000	0.000	0.000	0.000
271	A	280	ARG	1	0.897	0.934	49.052	0.040	0.040	0.000	0.000	0.000	0.000
272	A	281	ILE	0	0.004	0.004	49.050	0.000	0.000	0.000	0.000	0.000	0.000
273	A	282	GLN	0	-0.047	-0.032	45.892	0.002	0.002	0.000	0.000	0.000	0.000
274	A	283	GLY	0	0.021	0.028	44.048	0.000	0.000	0.000	0.000	0.000	0.000
275	A	284	PHE	0	-0.042	-0.012	38.407	0.003	0.003	0.000	0.000	0.000	0.000
276	A	285	VAL	0	0.054	0.033	35.093	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	286	VAL	0	-0.002	-0.002	32.411	0.003	0.003	0.000	0.000	0.000	0.000
278	A	287	SER	0	0.002	-0.024	32.974	0.002	0.002	0.000	0.000	0.000	0.000
279	A	288	ASP	-1	-0.896	-0.937	33.985	-0.094	-0.094	0.000	0.000	0.000	0.000
280	A	289	PHE	0	-0.044	-0.032	36.147	0.008	0.008	0.000	0.000	0.000	0.000
281	A	290	TYR	0	0.051	0.019	29.692	0.009	0.009	0.000	0.000	0.000	0.000
282	A	291	ASP	-1	-0.816	-0.896	33.331	-0.054	-0.054	0.000	0.000	0.000	0.000
283	A	292	LYS	1	0.796	0.897	35.710	0.063	0.063	0.000	0.000	0.000	0.000
284	A	293	TYR	0	-0.003	-0.019	27.917	0.006	0.006	0.000	0.000	0.000	0.000
285	A	294	SER	0	0.035	0.008	32.930	0.001	0.001	0.000	0.000	0.000	0.000
286	A	295	LYS	1	0.896	0.944	33.884	0.037	0.037	0.000	0.000	0.000	0.000
287	A	296	PHE	0	-0.032	-0.002	31.888	0.003	0.003	0.000	0.000	0.000	0.000
288	A	297	LEU	0	0.006	-0.003	28.882	0.006	0.006	0.000	0.000	0.000	0.000
289	A	298	GLU	-1	-0.916	-0.979	33.011	0.016	0.016	0.000	0.000	0.000	0.000
290	A	299	PHE	0	-0.021	0.004	35.183	0.005	0.005	0.000	0.000	0.000	0.000
291	A	300	VAL	0	0.006	0.001	33.266	0.004	0.004	0.000	0.000	0.000	0.000
292	A	301	LEU	0	0.030	0.010	29.545	0.004	0.004	0.000	0.000	0.000	0.000
293	A	302	PRO	0	-0.039	-0.011	33.690	0.006	0.006	0.000	0.000	0.000	0.000
294	A	303	HIS	0	0.021	-0.012	36.748	0.003	0.003	0.000	0.000	0.000	0.000
295	A	304	ILE	0	-0.005	0.002	31.253	0.000	0.000	0.000	0.000	0.000	0.000
296	A	305	ARG	1	0.774	0.848	29.979	-0.049	-0.049	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.847	-0.912	34.459	0.031	0.031	0.000	0.000	0.000	0.000
298	A	307	GLY	0	-0.028	-0.011	36.454	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	308	LYS	1	0.757	0.882	37.516	-0.023	-0.023	0.000	0.000	0.000	0.000
300	A	309	ILE	0	-0.031	-0.003	35.260	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	310	THR	0	-0.049	-0.034	35.177	0.003	0.003	0.000	0.000	0.000	0.000
302	A	311	TYR	0	-0.031	-0.048	27.297	-0.010	-0.010	0.000	0.000	0.000	0.000
303	A	312	VAL	0	-0.003	0.006	32.160	0.007	0.007	0.000	0.000	0.000	0.000
304	A	313	GLU	-1	-0.798	-0.853	25.907	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	314	ASP	-1	-0.825	-0.907	28.211	-0.067	-0.067	0.000	0.000	0.000	0.000
306	A	315	VAL	0	-0.007	-0.003	22.449	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	316	ALA	0	0.038	0.033	22.848	0.008	0.008	0.000	0.000	0.000	0.000
308	A	317	ASP	-1	-0.817	-0.906	19.029	-0.068	-0.068	0.000	0.000	0.000	0.000
309	A	318	GLY	0	0.029	0.020	16.453	0.004	0.004	0.000	0.000	0.000	0.000
310	A	319	LEU	0	0.034	0.005	13.814	0.012	0.012	0.000	0.000	0.000	0.000
311	A	320	GLU	-1	-0.861	-0.945	16.162	-0.404	-0.404	0.000	0.000	0.000	0.000
312	A	321	LYS	1	0.782	0.879	19.339	0.215	0.215	0.000	0.000	0.000	0.000
313	A	322	ALA	0	0.012	0.018	20.052	0.020	0.020	0.000	0.000	0.000	0.000
314	A	323	PRO	0	0.018	0.007	21.577	0.014	0.014	0.000	0.000	0.000	0.000
315	A	324	GLU	-1	-0.790	-0.897	24.474	-0.185	-0.185	0.000	0.000	0.000	0.000
316	A	325	ALA	0	-0.002	0.016	24.624	0.016	0.016	0.000	0.000	0.000	0.000
317	A	326	LEU	0	-0.016	-0.014	25.019	0.013	0.013	0.000	0.000	0.000	0.000
318	A	327	VAL	0	-0.004	0.003	27.343	0.011	0.011	0.000	0.000	0.000	0.000
319	A	328	GLY	0	-0.008	-0.005	29.495	0.013	0.013	0.000	0.000	0.000	0.000
320	A	329	LEU	0	-0.042	-0.023	29.435	0.012	0.012	0.000	0.000	0.000	0.000
321	A	330	PHE	0	-0.048	-0.030	29.682	0.009	0.009	0.000	0.000	0.000	0.000
322	A	331	HIS	0	-0.008	0.004	33.814	0.009	0.009	0.000	0.000	0.000	0.000
323	A	332	GLY	0	-0.029	-0.006	35.171	0.007	0.007	0.000	0.000	0.000	0.000
324	A	333	LYS	1	0.865	0.922	32.296	0.128	0.128	0.000	0.000	0.000	0.000
325	A	334	ASN	0	0.010	0.021	31.502	0.005	0.005	0.000	0.000	0.000	0.000
326	A	335	VAL	0	-0.030	-0.024	32.214	0.005	0.005	0.000	0.000	0.000	0.000
327	A	336	GLY	0	0.049	0.022	32.022	0.008	0.008	0.000	0.000	0.000	0.000
328	A	337	LYS	1	0.753	0.887	25.601	0.114	0.114	0.000	0.000	0.000	0.000
329	A	338	GLN	0	-0.006	0.003	26.461	0.002	0.002	0.000	0.000	0.000	0.000
330	A	339	VAL	0	-0.028	-0.015	21.796	-0.012	-0.012	0.000	0.000	0.000	0.000
331	A	340	VAL	0	0.027	0.018	18.543	0.003	0.003	0.000	0.000	0.000	0.000
332	A	341	VAL	0	-0.028	-0.020	16.094	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	342	VAL	0	-0.026	0.000	12.096	-0.012	-0.012	0.000	0.000	0.000	0.000
334	A	343	ALA	0	0.018	-0.009	10.885	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	344	ARG	1	0.847	0.919	12.849	0.035	0.035	0.000	0.000	0.000	0.000
336	A	345	GLU	-1	-0.848	-0.900	12.481	0.133	0.133	0.000	0.000	0.000	0.000

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