FMO DATABASE

FMODB ID: 63J4Z

Calculation Name: 4IMH-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4IMH

Chain ID: A

ChEMBL ID:

UniProt ID: O68880

Base Structure: X-ray

Registration Date: 2021-09-06

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-5343309.853986
FMO2-HF: Nuclear repulsion	5210144.446304
FMO2-HF: Total energy	-133165.407682
FMO2-MP2: Total energy	-133560.275818

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:7:ACE )

Summations of interaction energy for fragment #1(A:7:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.614	0.37	-0.006	-0.443	-0.536	-0.001

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / 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	9	HIS	0	0.069	0.058	3.821	0.556	1.540	-0.006	-0.443	-0.536	-0.001
4	A	10	SER	0	-0.028	-0.005	6.671	0.126	0.126	0.000	0.000	0.000	0.000
5	A	11	PRO	0	0.086	0.013	8.182	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	12	ALA	0	0.018	0.020	11.743	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	13	GLU	-1	-0.927	-0.968	6.822	-0.133	-0.133	0.000	0.000	0.000	0.000
8	A	14	LEU	0	0.042	0.035	11.028	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	15	TYR	0	0.031	0.012	12.432	0.029	0.029	0.000	0.000	0.000	0.000
10	A	16	ARG	1	0.939	0.958	13.547	0.071	0.071	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.034	0.017	12.789	0.011	0.011	0.000	0.000	0.000	0.000
12	A	18	TRP	0	0.020	-0.001	14.888	0.016	0.016	0.000	0.000	0.000	0.000
13	A	19	GLN	0	-0.026	-0.023	17.610	0.026	0.026	0.000	0.000	0.000	0.000
14	A	20	ASP	-1	-0.898	-0.943	17.249	-0.101	-0.101	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.005	-0.006	17.693	0.011	0.011	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.858	0.931	20.569	0.112	0.112	0.000	0.000	0.000	0.000
17	A	23	ALA	0	-0.051	-0.011	22.965	0.011	0.011	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.975	-0.977	21.461	-0.136	-0.136	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.893	0.942	23.284	0.149	0.149	0.000	0.000	0.000	0.000
20	A	26	PRO	0	0.060	0.035	25.988	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	27	GLN	0	-0.015	-0.011	27.918	0.003	0.003	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.079	-0.026	21.682	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	29	ARG	1	0.996	0.997	25.747	0.093	0.093	0.000	0.000	0.000	0.000
24	A	30	ALA	0	0.035	0.005	22.556	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	31	ARG	1	0.934	0.979	21.662	0.123	0.123	0.000	0.000	0.000	0.000
26	A	32	ASP	-1	-0.881	-0.940	22.014	-0.162	-0.162	0.000	0.000	0.000	0.000
27	A	33	ALA	0	-0.032	-0.026	19.950	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	34	ALA	0	0.006	0.003	17.466	-0.028	-0.028	0.000	0.000	0.000	0.000
29	A	35	ALA	0	0.038	0.022	16.754	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	36	LEU	0	-0.055	-0.031	17.571	-0.025	-0.025	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.058	-0.025	13.891	-0.025	-0.025	0.000	0.000	0.000	0.000
32	A	38	GLN	0	-0.076	-0.017	12.090	-0.098	-0.098	0.000	0.000	0.000	0.000
33	A	39	VAL	0	-0.010	0.005	11.884	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	40	SER	0	0.004	-0.007	14.528	0.077	0.077	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.810	-0.926	17.351	-0.148	-0.148	0.000	0.000	0.000	0.000
36	A	42	GLY	0	0.009	0.006	19.640	0.012	0.012	0.000	0.000	0.000	0.000
37	A	43	GLU	-1	-0.827	-0.908	12.480	-0.469	-0.469	0.000	0.000	0.000	0.000
38	A	44	LEU	0	-0.002	0.007	15.620	0.006	0.006	0.000	0.000	0.000	0.000
39	A	45	VAL	0	-0.025	-0.006	17.143	0.025	0.025	0.000	0.000	0.000	0.000
40	A	46	ALA	0	-0.007	-0.003	16.227	0.021	0.021	0.000	0.000	0.000	0.000
41	A	47	SER	0	-0.104	-0.068	14.861	0.025	0.025	0.000	0.000	0.000	0.000
42	A	48	ARG	1	0.778	0.848	16.198	0.116	0.116	0.000	0.000	0.000	0.000
43	A	49	VAL	0	-0.021	-0.006	18.944	0.018	0.018	0.000	0.000	0.000	0.000
44	A	50	GLY	0	-0.039	-0.009	19.410	0.005	0.005	0.000	0.000	0.000	0.000
45	A	51	ILE	0	-0.090	-0.035	18.391	0.010	0.010	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.797	-0.877	22.583	-0.071	-0.071	0.000	0.000	0.000	0.000
47	A	53	ALA	0	-0.021	-0.006	22.444	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	54	VAL	0	-0.003	-0.004	23.780	0.007	0.007	0.000	0.000	0.000	0.000
49	A	55	ARG	1	0.955	0.980	18.706	0.088	0.088	0.000	0.000	0.000	0.000
50	A	56	LEU	0	-0.014	-0.003	24.159	0.011	0.011	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.862	0.912	26.144	0.023	0.023	0.000	0.000	0.000	0.000
52	A	58	PRO	0	0.006	0.021	26.115	0.000	0.000	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.867	-0.933	28.617	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	60	TRP	0	0.064	0.012	27.848	0.003	0.003	0.000	0.000	0.000	0.000
55	A	61	ALA	0	0.009	0.004	33.926	0.001	0.001	0.000	0.000	0.000	0.000
56	A	62	ALA	0	-0.005	0.010	35.439	0.003	0.003	0.000	0.000	0.000	0.000
57	A	63	LEU	0	-0.012	-0.023	31.148	0.001	0.001	0.000	0.000	0.000	0.000
58	A	64	LEU	0	-0.017	-0.017	34.520	0.000	0.000	0.000	0.000	0.000	0.000
59	A	65	PRO	0	0.013	0.000	37.140	0.001	0.001	0.000	0.000	0.000	0.000
60	A	66	ALA	0	0.030	0.030	37.316	0.001	0.001	0.000	0.000	0.000	0.000
61	A	67	LEU	0	-0.009	0.006	34.429	0.001	0.001	0.000	0.000	0.000	0.000
62	A	68	GLY	0	0.012	0.016	38.452	0.000	0.000	0.000	0.000	0.000	0.000
63	A	69	GLU	-1	-0.891	-0.947	40.596	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	70	LEU	0	-0.016	-0.004	36.504	0.001	0.001	0.000	0.000	0.000	0.000
65	A	71	GLY	0	-0.002	0.015	41.128	0.000	0.000	0.000	0.000	0.000	0.000
66	A	72	PRO	0	-0.039	-0.027	42.619	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	73	ILE	0	-0.006	0.030	38.347	0.000	0.000	0.000	0.000	0.000	0.000
68	A	74	MET	0	-0.014	0.007	35.377	0.000	0.000	0.000	0.000	0.000	0.000
69	A	75	ALA	0	0.007	0.017	36.331	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.030	0.005	31.652	0.000	0.000	0.000	0.000	0.000	0.000
71	A	77	THR	0	-0.020	-0.029	33.081	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	78	ARG	1	0.862	0.926	29.175	0.111	0.111	0.000	0.000	0.000	0.000
73	A	79	ASN	0	-0.006	-0.008	30.986	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	80	GLU	-1	-0.889	-0.949	27.457	-0.140	-0.140	0.000	0.000	0.000	0.000
75	A	81	HIS	0	0.043	0.028	30.415	0.002	0.002	0.000	0.000	0.000	0.000
76	A	82	CYS	0	-0.027	0.007	33.834	0.007	0.007	0.000	0.000	0.000	0.000
77	A	83	VAL	0	-0.039	-0.023	32.976	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	84	HIS	0	0.073	0.046	35.616	0.003	0.003	0.000	0.000	0.000	0.000
79	A	85	GLU	-1	-0.905	-0.969	36.187	-0.067	-0.067	0.000	0.000	0.000	0.000
80	A	86	ARG	1	0.804	0.905	38.812	0.043	0.043	0.000	0.000	0.000	0.000
81	A	87	LYS	1	0.923	0.969	40.789	0.041	0.041	0.000	0.000	0.000	0.000
82	A	88	GLY	0	0.117	0.048	43.005	0.002	0.002	0.000	0.000	0.000	0.000
83	A	89	PRO	0	-0.031	-0.015	42.826	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	90	TYR	0	-0.004	-0.021	36.325	0.000	0.000	0.000	0.000	0.000	0.000
85	A	91	ARG	1	0.887	0.954	41.842	0.030	0.030	0.000	0.000	0.000	0.000
86	A	92	GLU	-1	-0.898	-0.960	44.608	-0.028	-0.028	0.000	0.000	0.000	0.000
87	A	93	VAL	0	0.000	-0.004	39.949	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	94	THR	0	-0.043	-0.018	42.667	0.002	0.002	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.040	0.009	37.907	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.031	-0.015	40.239	0.002	0.002	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.062	0.025	40.726	0.000	0.000	0.000	0.000	0.000	0.000
92	A	98	ASN	0	-0.034	-0.020	38.928	0.000	0.000	0.000	0.000	0.000	0.000
93	A	99	GLY	0	0.045	0.012	36.734	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.059	-0.028	33.298	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	101	MET	0	-0.016	-0.003	36.148	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	102	GLY	0	0.024	0.016	38.341	0.003	0.003	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.053	-0.025	39.228	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	104	VAL	0	0.018	0.010	39.845	0.002	0.002	0.000	0.000	0.000	0.000
99	A	105	VAL	0	0.019	0.020	42.703	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	106	SER	0	-0.017	-0.019	45.987	0.002	0.002	0.000	0.000	0.000	0.000
101	A	107	PRO	0	-0.022	-0.021	47.948	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	108	ASP	-1	-0.885	-0.930	46.060	-0.034	-0.034	0.000	0.000	0.000	0.000
103	A	109	ILE	0	-0.026	0.002	40.798	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	110	ASP	-1	-0.807	-0.887	42.724	-0.039	-0.039	0.000	0.000	0.000	0.000
105	A	111	LEU	0	-0.039	-0.031	37.244	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	112	ARG	1	0.797	0.894	39.451	0.047	0.047	0.000	0.000	0.000	0.000
107	A	113	LEU	0	0.027	0.016	35.340	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	114	PHE	0	0.003	-0.011	34.033	0.005	0.005	0.000	0.000	0.000	0.000
109	A	115	LEU	0	0.020	0.004	32.460	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	116	GLY	0	0.000	0.018	30.983	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	117	GLY	0	-0.030	-0.017	28.011	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	118	TRP	0	-0.050	-0.032	26.716	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	119	ASN	0	-0.078	-0.041	21.366	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.016	-0.008	21.919	0.008	0.008	0.000	0.000	0.000	0.000
115	A	121	VAL	0	-0.001	-0.007	23.876	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	122	PHE	0	0.023	0.018	19.839	0.005	0.005	0.000	0.000	0.000	0.000
117	A	123	ALA	0	0.011	0.012	25.534	0.000	0.000	0.000	0.000	0.000	0.000
118	A	124	ILE	0	-0.029	-0.017	24.849	0.001	0.001	0.000	0.000	0.000	0.000
119	A	125	ALA	0	-0.014	-0.018	27.613	0.004	0.004	0.000	0.000	0.000	0.000
120	A	126	GLU	-1	-0.844	-0.898	27.451	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	127	GLU	-1	-0.884	-0.930	29.037	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	128	THR	0	-0.023	-0.007	30.281	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	129	ALA	0	0.004	-0.017	33.049	0.004	0.004	0.000	0.000	0.000	0.000
124	A	130	ARG	1	0.900	0.955	35.266	0.022	0.022	0.000	0.000	0.000	0.000
125	A	131	GLY	0	0.034	0.002	35.667	0.001	0.001	0.000	0.000	0.000	0.000
126	A	132	THR	0	-0.008	0.006	32.463	0.000	0.000	0.000	0.000	0.000	0.000
127	A	133	GLN	0	-0.044	-0.022	31.602	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	134	ARG	1	0.960	0.985	31.346	0.031	0.031	0.000	0.000	0.000	0.000
129	A	135	SER	0	-0.006	0.002	29.694	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	136	ILE	0	0.027	0.027	29.693	0.000	0.000	0.000	0.000	0.000	0.000
131	A	137	GLN	0	-0.026	-0.029	26.013	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	138	VAL	0	0.033	0.017	26.283	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	139	PHE	0	0.004	0.004	22.383	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	140	ASP	-1	-0.727	-0.870	23.385	-0.144	-0.144	0.000	0.000	0.000	0.000
135	A	141	GLN	0	0.012	0.004	22.134	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	142	GLN	0	-0.046	-0.027	19.796	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	143	GLY	0	0.045	0.027	19.208	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.026	-0.021	20.247	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.044	-0.016	23.201	0.013	0.013	0.000	0.000	0.000	0.000
140	A	146	VAL	0	-0.029	-0.006	25.818	0.003	0.003	0.000	0.000	0.000	0.000
141	A	147	HIS	0	0.007	-0.006	28.811	0.010	0.010	0.000	0.000	0.000	0.000
142	A	148	LYS	1	0.831	0.911	26.296	0.110	0.110	0.000	0.000	0.000	0.000
143	A	149	VAL	0	0.035	0.030	31.411	0.004	0.004	0.000	0.000	0.000	0.000
144	A	150	PHE	0	-0.013	-0.019	30.366	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	151	LEU	0	0.002	-0.001	34.929	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.026	-0.035	37.335	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	153	GLU	-1	-0.954	-0.973	40.044	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	154	ALA	0	-0.016	-0.013	43.146	0.002	0.002	0.000	0.000	0.000	0.000
149	A	155	SER	0	-0.016	-0.008	40.493	0.000	0.000	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.868	-0.939	42.452	-0.021	-0.021	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.008	-0.024	38.334	0.000	0.000	0.000	0.000	0.000	0.000
152	A	158	ARG	1	0.878	0.941	39.680	0.019	0.019	0.000	0.000	0.000	0.000
153	A	159	ALA	0	0.028	0.020	40.593	0.001	0.001	0.000	0.000	0.000	0.000
154	A	160	TRP	0	0.006	-0.002	30.961	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	161	GLU	-1	-0.890	-0.955	34.021	-0.025	-0.025	0.000	0.000	0.000	0.000
156	A	162	PRO	0	-0.017	-0.010	35.403	0.000	0.000	0.000	0.000	0.000	0.000
157	A	163	LEU	0	0.003	0.019	33.573	0.000	0.000	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.010	-0.011	30.081	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	165	GLU	-1	-0.964	-0.986	31.757	-0.011	-0.011	0.000	0.000	0.000	0.000
160	A	166	ARG	1	0.813	0.906	33.280	0.025	0.025	0.000	0.000	0.000	0.000
161	A	167	LEU	0	-0.010	-0.019	31.497	0.001	0.001	0.000	0.000	0.000	0.000
162	A	168	ARG	1	0.975	1.018	26.863	0.014	0.014	0.000	0.000	0.000	0.000
163	A	169	ALA	0	-0.058	-0.033	24.671	0.004	0.004	0.000	0.000	0.000	0.000
164	A	170	ALA	0	-0.019	-0.021	26.066	0.003	0.003	0.000	0.000	0.000	0.000
165	A	171	GLU	-1	-0.909	-0.940	20.573	0.017	0.017	0.000	0.000	0.000	0.000
166	A	172	GLN	0	-0.087	-0.047	21.294	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	173	ASP	-1	-0.924	-0.924	16.119	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	174	ALA	0	-0.006	-0.022	15.636	0.020	0.020	0.000	0.000	0.000	0.000
169	A	175	VAL	0	-0.037	-0.040	10.849	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	176	LEU	0	0.026	0.015	14.044	0.033	0.033	0.000	0.000	0.000	0.000
171	A	177	ALA	0	-0.019	-0.008	14.914	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	178	LEU	0	-0.028	-0.004	15.528	0.017	0.017	0.000	0.000	0.000	0.000
173	A	179	HIS	0	-0.017	-0.007	17.453	0.003	0.003	0.000	0.000	0.000	0.000
174	A	180	GLU	-1	-0.929	-0.960	18.782	-0.208	-0.208	0.000	0.000	0.000	0.000
175	A	181	PRO	0	-0.006	-0.007	20.044	0.021	0.021	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.946	0.975	23.584	0.083	0.083	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.000	-0.007	26.740	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	184	PRO	0	0.040	0.025	27.201	0.007	0.007	0.000	0.000	0.000	0.000
179	A	185	ALA	0	-0.060	-0.025	30.366	0.002	0.002	0.000	0.000	0.000	0.000
180	A	186	ALA	0	0.019	0.008	33.697	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	187	ALA	0	0.020	0.020	34.764	0.004	0.004	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.000	0.005	37.530	0.001	0.001	0.000	0.000	0.000	0.000
183	A	189	VAL	0	0.030	0.024	40.957	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	190	ASP	-1	-0.733	-0.879	42.924	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	191	ALA	0	-0.034	-0.016	45.932	0.002	0.002	0.000	0.000	0.000	0.000
186	A	192	GLN	0	-0.035	-0.021	42.728	0.000	0.000	0.000	0.000	0.000	0.000
187	A	193	ILE	0	-0.018	0.017	43.894	0.001	0.001	0.000	0.000	0.000	0.000
188	A	194	ASP	-1	-0.879	-0.935	47.642	-0.031	-0.031	0.000	0.000	0.000	0.000
189	A	195	ALA	0	0.036	0.008	51.096	0.000	0.000	0.000	0.000	0.000	0.000
190	A	196	ALA	0	-0.002	0.004	52.292	0.000	0.000	0.000	0.000	0.000	0.000
191	A	197	ALA	0	0.053	0.034	52.728	0.001	0.001	0.000	0.000	0.000	0.000
192	A	198	LEU	0	-0.007	0.001	48.225	0.000	0.000	0.000	0.000	0.000	0.000
193	A	199	ARG	1	0.822	0.892	51.754	0.032	0.032	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.966	-0.972	54.560	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	201	GLY	0	-0.025	-0.032	53.208	0.001	0.001	0.000	0.000	0.000	0.000
196	A	202	TRP	0	-0.076	-0.053	48.605	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	203	ALA	0	-0.005	-0.003	53.422	0.000	0.000	0.000	0.000	0.000	0.000
198	A	204	ALA	0	-0.041	-0.015	56.276	0.001	0.001	0.000	0.000	0.000	0.000
199	A	205	LEU	0	-0.021	-0.007	50.211	0.000	0.000	0.000	0.000	0.000	0.000
200	A	206	LYS	1	0.933	0.963	54.075	0.027	0.027	0.000	0.000	0.000	0.000
201	A	207	ASP	-1	-0.761	-0.878	51.074	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	208	THR	0	0.053	0.034	49.504	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	209	HIS	0	-0.033	-0.020	45.976	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	210	HIS	0	-0.110	-0.050	46.256	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	211	PHE	0	0.027	0.015	44.698	0.000	0.000	0.000	0.000	0.000	0.000
206	A	212	HIS	0	0.049	0.014	41.245	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	213	ALA	0	-0.005	-0.006	43.474	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	214	LEU	0	0.013	0.022	45.152	0.001	0.001	0.000	0.000	0.000	0.000
209	A	215	LEU	0	0.004	0.004	42.135	0.000	0.000	0.000	0.000	0.000	0.000
210	A	216	LYS	1	0.972	0.983	38.236	0.054	0.054	0.000	0.000	0.000	0.000
211	A	217	LYS	1	0.882	0.953	42.902	0.034	0.034	0.000	0.000	0.000	0.000
212	A	218	HIS	0	-0.035	-0.032	46.119	0.003	0.003	0.000	0.000	0.000	0.000
213	A	219	GLY	0	-0.024	0.004	42.225	0.000	0.000	0.000	0.000	0.000	0.000
214	A	220	ALA	0	-0.015	0.010	42.009	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	221	GLN	0	0.048	0.008	36.576	0.001	0.001	0.000	0.000	0.000	0.000
216	A	222	ARG	1	0.903	0.949	40.015	0.058	0.058	0.000	0.000	0.000	0.000
217	A	223	THR	0	0.080	0.035	40.301	0.003	0.003	0.000	0.000	0.000	0.000
218	A	224	GLN	0	-0.049	-0.047	42.249	0.002	0.002	0.000	0.000	0.000	0.000
219	A	225	ALA	0	0.003	-0.010	43.976	0.003	0.003	0.000	0.000	0.000	0.000
220	A	226	LEU	0	-0.038	-0.014	44.787	0.003	0.003	0.000	0.000	0.000	0.000
221	A	227	ARG	1	0.851	0.917	42.130	0.057	0.057	0.000	0.000	0.000	0.000
222	A	228	LEU	0	-0.034	-0.012	47.251	0.002	0.002	0.000	0.000	0.000	0.000
223	A	229	ALA	0	-0.006	0.010	50.240	0.002	0.002	0.000	0.000	0.000	0.000
224	A	230	GLY	0	0.042	0.031	52.053	0.002	0.002	0.000	0.000	0.000	0.000
225	A	231	GLY	0	0.049	0.022	54.291	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	232	GLU	-1	-0.821	-0.917	55.808	-0.031	-0.031	0.000	0.000	0.000	0.000
227	A	233	TRP	0	-0.050	-0.026	53.234	0.001	0.001	0.000	0.000	0.000	0.000
228	A	234	ALA	0	-0.012	-0.017	49.816	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	235	GLU	-1	-0.886	-0.934	51.656	-0.034	-0.034	0.000	0.000	0.000	0.000
230	A	236	ARG	1	0.937	0.978	44.879	0.051	0.051	0.000	0.000	0.000	0.000
231	A	237	LEU	0	0.028	0.011	48.667	0.002	0.002	0.000	0.000	0.000	0.000
232	A	238	ASP	-1	-0.870	-0.936	48.144	-0.047	-0.047	0.000	0.000	0.000	0.000
233	A	239	ASN	0	0.026	-0.003	42.868	0.001	0.001	0.000	0.000	0.000	0.000
234	A	240	GLY	0	-0.019	-0.004	45.841	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	241	ASP	-1	-0.871	-0.955	47.548	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	242	LEU	0	-0.034	-0.011	43.515	0.001	0.001	0.000	0.000	0.000	0.000
237	A	243	ALA	0	0.002	-0.003	46.180	0.001	0.001	0.000	0.000	0.000	0.000
238	A	244	LYS	1	0.988	0.999	47.779	0.042	0.042	0.000	0.000	0.000	0.000
239	A	245	LEU	0	0.013	0.024	50.044	0.002	0.002	0.000	0.000	0.000	0.000
240	A	246	PHE	0	-0.006	-0.014	45.147	0.001	0.001	0.000	0.000	0.000	0.000
241	A	247	GLU	-1	-0.911	-0.980	50.326	-0.039	-0.039	0.000	0.000	0.000	0.000
242	A	248	ALA	0	-0.012	-0.001	52.660	0.002	0.002	0.000	0.000	0.000	0.000
243	A	249	ALA	0	-0.024	-0.022	52.457	0.001	0.001	0.000	0.000	0.000	0.000
244	A	250	ALA	0	-0.041	-0.022	52.434	0.001	0.001	0.000	0.000	0.000	0.000
245	A	251	GLU	-1	-1.028	-0.998	54.387	-0.026	-0.026	0.000	0.000	0.000	0.000
246	A	252	SER	0	0.020	0.013	57.815	0.001	0.001	0.000	0.000	0.000	0.000
247	A	253	GLY	0	-0.025	-0.008	56.617	0.001	0.001	0.000	0.000	0.000	0.000
248	A	254	LEU	0	-0.025	-0.004	55.506	0.000	0.000	0.000	0.000	0.000	0.000
249	A	255	PRO	0	-0.066	-0.024	54.093	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	256	ILE	0	0.025	0.002	49.014	0.000	0.000	0.000	0.000	0.000	0.000
251	A	257	MET	0	-0.029	-0.020	47.710	0.000	0.000	0.000	0.000	0.000	0.000
252	A	258	VAL	0	0.014	0.012	42.865	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	259	PHE	0	-0.014	-0.009	41.730	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	260	VAL	0	0.032	-0.006	36.273	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	261	GLY	0	0.010	0.000	35.617	0.002	0.002	0.000	0.000	0.000	0.000
256	A	262	ASN	0	-0.013	0.003	30.560	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	263	ALA	0	0.022	0.006	29.970	0.005	0.005	0.000	0.000	0.000	0.000
258	A	264	HIS	0	0.024	0.011	27.213	0.012	0.012	0.000	0.000	0.000	0.000
259	A	265	CYS	0	-0.053	-0.006	32.144	0.007	0.007	0.000	0.000	0.000	0.000
260	A	266	ILE	0	-0.003	0.005	34.578	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	267	GLN	0	0.005	0.003	37.378	0.001	0.001	0.000	0.000	0.000	0.000
262	A	268	ILE	0	-0.031	-0.019	39.413	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	269	HIS	0	0.012	0.032	43.083	0.000	0.000	0.000	0.000	0.000	0.000
264	A	270	THR	0	0.035	0.006	45.537	0.000	0.000	0.000	0.000	0.000	0.000
265	A	271	GLY	0	0.004	-0.001	49.204	0.001	0.001	0.000	0.000	0.000	0.000
266	A	272	PRO	0	-0.018	0.009	51.295	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	273	VAL	0	-0.013	-0.009	48.102	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	274	CYS	0	-0.065	-0.041	50.530	0.002	0.002	0.000	0.000	0.000	0.000
269	A	275	ASN	0	-0.048	-0.035	49.242	0.001	0.001	0.000	0.000	0.000	0.000
270	A	276	LEU	0	0.018	0.033	47.661	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	277	LYS	1	0.919	0.950	45.321	0.043	0.043	0.000	0.000	0.000	0.000
272	A	278	TRP	0	0.031	0.030	42.921	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	279	LEU	0	-0.065	-0.044	39.924	0.002	0.002	0.000	0.000	0.000	0.000
274	A	280	ASP	-1	-0.899	-0.945	39.461	-0.064	-0.064	0.000	0.000	0.000	0.000
275	A	281	ASP	-1	-0.884	-0.944	38.415	-0.064	-0.064	0.000	0.000	0.000	0.000
276	A	282	TRP	0	-0.088	-0.042	33.247	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	283	PHE	0	0.021	0.015	39.780	0.003	0.003	0.000	0.000	0.000	0.000
278	A	284	ASN	0	-0.019	-0.022	40.331	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	285	VAL	0	0.023	0.024	43.019	0.003	0.003	0.000	0.000	0.000	0.000
280	A	286	LEU	0	-0.065	-0.045	42.389	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	287	ASP	-1	-0.706	-0.836	45.567	-0.036	-0.036	0.000	0.000	0.000	0.000
282	A	288	PRO	0	-0.039	-0.028	46.039	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	289	GLU	-1	-0.904	-0.966	45.859	-0.036	-0.036	0.000	0.000	0.000	0.000
284	A	290	PHE	0	-0.019	-0.021	41.989	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	291	ASN	0	0.017	0.023	40.439	0.004	0.004	0.000	0.000	0.000	0.000
286	A	292	LEU	0	-0.024	-0.002	39.943	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	293	HIS	0	-0.038	-0.028	36.747	0.002	0.002	0.000	0.000	0.000	0.000
288	A	294	LEU	0	0.058	0.019	37.218	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	295	LYS	1	0.926	0.965	33.411	0.091	0.091	0.000	0.000	0.000	0.000
290	A	296	THR	0	0.006	-0.013	37.014	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	297	THR	0	-0.014	-0.002	36.393	0.000	0.000	0.000	0.000	0.000	0.000
292	A	298	GLY	0	-0.003	0.000	35.418	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	299	ILE	0	-0.076	-0.038	36.133	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	300	ALA	0	-0.014	0.009	37.793	0.001	0.001	0.000	0.000	0.000	0.000
295	A	301	GLU	-1	-0.943	-0.985	39.788	-0.057	-0.057	0.000	0.000	0.000	0.000
296	A	302	LEU	0	-0.009	0.011	42.444	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	303	TRP	0	-0.049	-0.040	44.245	0.003	0.003	0.000	0.000	0.000	0.000
298	A	304	ARG	1	0.833	0.911	47.700	0.035	0.035	0.000	0.000	0.000	0.000
299	A	305	VAL	0	-0.032	-0.028	47.393	0.001	0.001	0.000	0.000	0.000	0.000
300	A	306	ARG	1	0.782	0.880	50.833	0.033	0.033	0.000	0.000	0.000	0.000
301	A	307	LYS	1	0.877	0.948	47.422	0.043	0.043	0.000	0.000	0.000	0.000
302	A	308	PRO	0	0.002	0.017	53.476	0.001	0.001	0.000	0.000	0.000	0.000
303	A	309	SER	0	-0.037	-0.044	54.688	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	310	THR	0	-0.043	-0.045	56.348	0.001	0.001	0.000	0.000	0.000	0.000
305	A	311	ASP	-1	-0.861	-0.929	56.215	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	312	GLY	0	-0.031	-0.010	58.953	0.000	0.000	0.000	0.000	0.000	0.000
307	A	313	ILE	0	-0.070	-0.029	56.684	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	314	VAL	0	-0.026	0.000	51.839	0.000	0.000	0.000	0.000	0.000	0.000
309	A	315	THR	0	-0.013	-0.041	53.555	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	316	SER	0	-0.037	-0.010	47.885	0.001	0.001	0.000	0.000	0.000	0.000
311	A	317	TRP	0	-0.024	-0.015	47.744	0.000	0.000	0.000	0.000	0.000	0.000
312	A	318	GLU	-1	-0.807	-0.922	43.731	-0.051	-0.051	0.000	0.000	0.000	0.000
313	A	319	ALA	0	0.041	0.022	41.463	0.001	0.001	0.000	0.000	0.000	0.000
314	A	320	PHE	0	-0.015	-0.011	38.637	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	321	ASP	-1	-0.722	-0.855	33.167	-0.094	-0.094	0.000	0.000	0.000	0.000
316	A	322	PRO	0	-0.046	-0.041	33.419	0.004	0.004	0.000	0.000	0.000	0.000
317	A	323	ASP	-1	-0.946	-0.961	30.437	-0.115	-0.115	0.000	0.000	0.000	0.000
318	A	324	GLY	0	-0.091	-0.040	33.697	0.002	0.002	0.000	0.000	0.000	0.000
319	A	325	GLU	-1	-0.947	-0.972	32.111	-0.084	-0.084	0.000	0.000	0.000	0.000
320	A	326	LEU	0	-0.083	-0.049	35.503	0.002	0.002	0.000	0.000	0.000	0.000
321	A	327	ILE	0	-0.037	-0.013	35.886	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	328	VAL	0	-0.004	-0.018	37.526	0.000	0.000	0.000	0.000	0.000	0.000
323	A	329	GLN	0	-0.038	-0.011	40.683	0.003	0.003	0.000	0.000	0.000	0.000
324	A	330	LEU	0	-0.003	0.008	43.999	0.000	0.000	0.000	0.000	0.000	0.000
325	A	331	PHE	0	0.014	-0.002	45.660	0.001	0.001	0.000	0.000	0.000	0.000
326	A	332	GLY	0	0.088	0.046	50.252	0.000	0.000	0.000	0.000	0.000	0.000
327	A	333	ALA	0	-0.058	-0.028	52.699	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	334	ARG	1	0.883	0.937	52.341	0.033	0.033	0.000	0.000	0.000	0.000
329	A	335	LYS	1	0.940	0.969	53.678	0.024	0.024	0.000	0.000	0.000	0.000
330	A	336	PRO	0	0.012	-0.004	52.337	0.000	0.000	0.000	0.000	0.000	0.000
331	A	337	GLY	0	-0.018	0.003	54.831	0.001	0.001	0.000	0.000	0.000	0.000
332	A	338	GLU	-1	-0.929	-0.950	57.623	-0.025	-0.025	0.000	0.000	0.000	0.000
333	A	339	PRO	0	0.020	0.017	57.944	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	340	GLU	-1	-0.783	-0.864	55.594	-0.032	-0.032	0.000	0.000	0.000	0.000
335	A	341	ARG	1	0.853	0.907	57.716	0.028	0.028	0.000	0.000	0.000	0.000
336	A	342	ASP	-1	-0.878	-0.949	59.607	-0.025	-0.025	0.000	0.000	0.000	0.000
337	A	343	ASP	-1	-0.791	-0.887	59.476	-0.028	-0.028	0.000	0.000	0.000	0.000
338	A	344	TRP	0	-0.008	-0.010	50.951	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	345	ARG	1	0.846	0.923	56.875	0.028	0.028	0.000	0.000	0.000	0.000
340	A	346	GLU	-1	-0.939	-0.979	58.481	-0.027	-0.027	0.000	0.000	0.000	0.000
341	A	347	LEU	0	0.038	0.028	54.352	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	348	ALA	0	0.034	0.034	53.844	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	349	GLU	-1	-0.820	-0.889	54.902	-0.033	-0.033	0.000	0.000	0.000	0.000
344	A	350	SER	0	-0.110	-0.060	57.290	0.000	0.000	0.000	0.000	0.000	0.000
345	A	351	PHE	0	-0.031	-0.002	54.178	0.000	0.000	0.000	0.000	0.000	0.000
346	A	352	LYS	1	0.943	0.971	56.159	0.029	0.029	0.000	0.000	0.000	0.000
347	A	353	ALA	0	0.031	0.031	53.936	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	354	LEU	0	-0.040	-0.026	49.377	0.001	0.001	0.000	0.000	0.000	0.000
349	A	355	NME	0	-0.037	-0.008	53.293	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:7:ACE )