FMO DATABASE

FMODB ID: YQK12

Calculation Name: 1IAW-A-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1IAW

Chain ID: A

ChEMBL ID:

UniProt ID: P50187

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:

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	306
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4073056.435983
FMO2-HF: Nuclear repulsion	3954674.149745
FMO2-HF: Total energy	-118382.286238
FMO2-MP2: Total energy	-118731.067445

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:9:ACE )

Summations of interaction energy for fragment #1(A:9: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.
3.881	3.481	6.115	-3.195	-2.52	-0.024

Interaction energy analysis for fragmet #1(A:9:ACE )

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 : -0.006

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	11	PRO	0	-0.098	-0.065	3.858	1.367	2.077	-0.005	-0.356	-0.350	0.000
4	A	12	ASP	-1	-0.869	-0.930	7.126	-0.492	-0.492	0.000	0.000	0.000	0.000
5	A	13	ASP	-1	-0.806	-0.907	5.774	-1.032	-1.032	0.000	0.000	0.000	0.000
6	A	14	ASP	-1	-0.810	-0.901	2.506	0.985	-0.257	6.117	-2.808	-2.067	-0.024
7	A	15	LEU	0	-0.033	-0.028	5.513	0.472	0.472	0.000	0.000	0.000	0.000
8	A	16	GLU	-1	-0.830	-0.906	9.039	-0.215	-0.215	0.000	0.000	0.000	0.000
9	A	17	ARG	1	0.864	0.946	3.470	-0.223	-0.091	0.003	-0.031	-0.103	0.000
10	A	18	VAL	0	0.005	0.002	8.689	0.108	0.108	0.000	0.000	0.000	0.000
11	A	19	ARG	1	0.834	0.895	10.993	0.308	0.308	0.000	0.000	0.000	0.000
12	A	20	ALA	0	-0.032	-0.019	12.981	0.037	0.037	0.000	0.000	0.000	0.000
13	A	21	THR	0	0.009	0.010	12.492	0.040	0.040	0.000	0.000	0.000	0.000
14	A	22	LEU	0	0.023	-0.002	14.980	0.012	0.012	0.000	0.000	0.000	0.000
15	A	23	TYR	0	-0.041	-0.034	17.090	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	24	SER	0	-0.045	-0.006	17.999	0.005	0.005	0.000	0.000	0.000	0.000
17	A	25	LEU	0	-0.012	0.004	18.597	0.007	0.007	0.000	0.000	0.000	0.000
18	A	26	ASP	-1	-0.746	-0.869	21.187	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	27	PRO	0	0.015	0.025	22.798	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	28	ASP	-1	-0.898	-0.946	23.763	-0.042	-0.042	0.000	0.000	0.000	0.000
21	A	29	GLY	0	-0.050	-0.019	24.531	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	30	ASP	-1	-0.901	-0.959	25.485	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	31	ARG	1	0.789	0.866	24.280	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	32	THR	0	0.005	-0.018	23.070	0.003	0.003	0.000	0.000	0.000	0.000
25	A	33	ALA	0	-0.057	-0.038	25.300	0.001	0.001	0.000	0.000	0.000	0.000
26	A	34	GLY	0	-0.004	-0.006	28.342	0.001	0.001	0.000	0.000	0.000	0.000
27	A	35	VAL	0	0.050	0.036	25.909	0.003	0.003	0.000	0.000	0.000	0.000
28	A	36	LEU	0	-0.058	-0.026	25.380	0.001	0.001	0.000	0.000	0.000	0.000
29	A	37	ARG	1	0.713	0.828	29.047	0.011	0.011	0.000	0.000	0.000	0.000
30	A	38	ASP	-1	-0.867	-0.938	31.637	0.005	0.005	0.000	0.000	0.000	0.000
31	A	39	THR	0	-0.009	-0.003	28.442	0.003	0.003	0.000	0.000	0.000	0.000
32	A	40	LEU	0	-0.044	-0.016	31.278	0.001	0.001	0.000	0.000	0.000	0.000
33	A	41	ASP	-1	-0.850	-0.892	33.387	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	42	GLN	0	-0.041	-0.018	31.467	0.001	0.001	0.000	0.000	0.000	0.000
35	A	43	LEU	0	-0.051	-0.031	31.865	0.001	0.001	0.000	0.000	0.000	0.000
36	A	44	TYR	0	-0.112	-0.099	34.931	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	45	ASP	-1	-0.779	-0.878	38.070	0.010	0.010	0.000	0.000	0.000	0.000
38	A	46	GLY	0	0.011	0.013	39.721	0.000	0.000	0.000	0.000	0.000	0.000
39	A	47	GLN	0	-0.030	-0.020	42.656	0.000	0.000	0.000	0.000	0.000	0.000
40	A	48	ARG	1	0.870	0.909	41.252	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	49	THR	0	-0.027	-0.024	41.983	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	50	GLY	0	0.010	0.033	44.770	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	51	ARG	1	0.740	0.855	39.244	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	52	TRP	0	-0.020	-0.024	41.216	0.001	0.001	0.000	0.000	0.000	0.000
45	A	53	ASN	0	0.052	0.021	39.693	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	54	PHE	0	0.073	0.027	31.355	0.001	0.001	0.000	0.000	0.000	0.000
47	A	55	ASP	-1	-0.978	-0.999	37.023	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	56	GLN	0	0.040	0.034	39.288	0.001	0.001	0.000	0.000	0.000	0.000
49	A	57	LEU	0	-0.019	-0.001	35.130	0.002	0.002	0.000	0.000	0.000	0.000
50	A	58	HIS	0	0.060	0.029	38.698	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.969	0.964	33.388	0.012	0.012	0.000	0.000	0.000	0.000
52	A	60	THR	0	-0.013	-0.030	33.059	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	61	GLU	-1	-0.758	-0.861	32.853	0.004	0.004	0.000	0.000	0.000	0.000
54	A	62	LYS	1	0.899	0.961	32.457	0.015	0.015	0.000	0.000	0.000	0.000
55	A	63	THR	0	-0.065	-0.031	28.411	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	64	HIS	0	0.053	0.023	28.161	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	65	MET	0	0.003	0.026	28.164	0.004	0.004	0.000	0.000	0.000	0.000
58	A	66	GLY	0	-0.022	-0.005	25.027	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	67	THR	0	0.044	0.021	24.413	0.002	0.002	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.047	-0.015	25.191	0.005	0.005	0.000	0.000	0.000	0.000
61	A	69	VAL	0	0.008	0.007	22.829	0.002	0.002	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.869	-0.939	19.729	0.062	0.062	0.000	0.000	0.000	0.000
63	A	71	ILE	0	0.070	0.027	21.960	0.007	0.007	0.000	0.000	0.000	0.000
64	A	72	ASN	0	-0.101	-0.084	24.392	0.008	0.008	0.000	0.000	0.000	0.000
65	A	73	LEU	0	-0.027	-0.015	20.544	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	74	HIS	0	0.032	0.034	18.955	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.924	0.952	21.750	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.886	-0.910	24.431	0.022	0.022	0.000	0.000	0.000	0.000
69	A	77	PHE	0	-0.094	-0.062	20.162	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	78	GLN	0	-0.065	-0.017	20.856	0.015	0.015	0.000	0.000	0.000	0.000
71	A	79	PHE	0	-0.014	0.003	16.654	0.006	0.006	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.007	0.008	16.642	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	81	ASP	-1	-0.916	-0.976	16.169	0.151	0.151	0.000	0.000	0.000	0.000
74	A	82	GLY	0	0.004	0.017	13.244	0.039	0.039	0.000	0.000	0.000	0.000
75	A	83	PHE	0	-0.132	-0.062	11.446	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	84	GLU	-1	-0.959	-0.986	11.864	0.169	0.169	0.000	0.000	0.000	0.000
77	A	85	THR	0	-0.058	-0.027	10.587	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.845	-0.932	13.489	0.074	0.074	0.000	0.000	0.000	0.000
79	A	87	TYR	0	-0.055	-0.045	14.058	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	88	GLU	-1	-0.914	-0.960	10.167	0.618	0.618	0.000	0.000	0.000	0.000
81	A	89	ILE	0	-0.054	-0.027	10.802	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	90	ALA	0	-0.022	-0.012	9.947	0.024	0.024	0.000	0.000	0.000	0.000
83	A	91	GLY	0	-0.008	-0.003	8.304	0.018	0.018	0.000	0.000	0.000	0.000
84	A	92	VAL	0	-0.043	-0.018	5.497	0.309	0.309	0.000	0.000	0.000	0.000
85	A	93	GLN	0	0.058	0.031	6.714	-0.194	-0.194	0.000	0.000	0.000	0.000
86	A	94	VAL	0	-0.037	-0.020	8.701	-0.132	-0.132	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.786	-0.874	11.281	0.086	0.086	0.000	0.000	0.000	0.000
88	A	96	CYS	0	-0.078	-0.011	14.243	-0.041	-0.041	0.000	0.000	0.000	0.000
89	A	97	LYS	1	0.915	0.951	16.801	0.009	0.009	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.073	0.016	19.713	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.052	-0.035	23.197	0.004	0.004	0.000	0.000	0.000	0.000
92	A	100	MET	0	0.061	0.042	26.036	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	101	SER	0	-0.064	-0.028	28.416	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	GLN	0	0.062	0.018	24.738	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	103	GLY	0	0.012	0.000	23.139	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	104	ALA	0	-0.104	-0.041	23.623	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	105	TRP	0	0.055	0.022	20.483	0.003	0.003	0.000	0.000	0.000	0.000
98	A	106	MET	0	-0.067	-0.030	21.767	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	107	LEU	0	0.050	0.020	16.426	0.010	0.010	0.000	0.000	0.000	0.000
100	A	108	PRO	0	-0.053	-0.017	17.432	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	109	PRO	0	0.022	-0.006	16.811	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	110	GLU	-1	-0.809	-0.901	15.006	0.017	0.017	0.000	0.000	0.000	0.000
103	A	111	SER	0	0.029	0.013	12.867	0.008	0.008	0.000	0.000	0.000	0.000
104	A	112	ILE	0	-0.050	-0.037	11.667	-0.055	-0.055	0.000	0.000	0.000	0.000
105	A	113	GLY	0	-0.053	-0.022	8.668	0.045	0.045	0.000	0.000	0.000	0.000
106	A	114	HIS	0	0.034	0.021	6.891	-0.194	-0.194	0.000	0.000	0.000	0.000
107	A	115	ILE	0	-0.025	0.004	6.492	-0.131	-0.131	0.000	0.000	0.000	0.000
108	A	116	CYS	0	-0.047	-0.017	9.503	0.103	0.103	0.000	0.000	0.000	0.000
109	A	117	LEU	0	0.053	0.037	13.268	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	118	VAL	0	-0.069	-0.038	15.907	0.019	0.019	0.000	0.000	0.000	0.000
111	A	119	ILE	0	0.073	0.023	18.724	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	120	TRP	0	-0.072	-0.037	22.083	0.002	0.002	0.000	0.000	0.000	0.000
113	A	121	ALA	0	0.046	0.016	25.657	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	SER	0	-0.032	-0.006	29.054	0.002	0.002	0.000	0.000	0.000	0.000
115	A	123	ASP	-1	-0.660	-0.808	32.700	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	124	GLN	0	-0.011	-0.001	35.444	0.001	0.001	0.000	0.000	0.000	0.000
117	A	125	GLN	0	-0.004	-0.017	34.363	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	126	CYS	0	-0.033	0.001	35.566	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	127	ALA	0	0.027	0.016	31.548	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	128	TRP	0	0.038	0.016	23.684	0.001	0.001	0.000	0.000	0.000	0.000
121	A	129	THR	0	0.009	0.006	24.286	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	130	ALA	0	0.039	0.015	20.464	0.008	0.008	0.000	0.000	0.000	0.000
123	A	131	GLY	0	0.028	0.020	18.420	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	132	LEU	0	0.022	0.026	12.368	0.023	0.023	0.000	0.000	0.000	0.000
125	A	133	VAL	0	0.006	-0.002	13.357	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	134	LYS	1	0.976	1.008	5.926	1.509	1.509	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.001	0.010	10.607	0.011	0.011	0.000	0.000	0.000	0.000
128	A	136	ILE	0	0.051	0.018	10.813	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	137	PRO	0	-0.017	-0.015	13.474	0.032	0.032	0.000	0.000	0.000	0.000
130	A	138	GLN	0	0.009	0.005	16.144	0.037	0.037	0.000	0.000	0.000	0.000
131	A	139	PHE	0	0.027	0.029	14.945	0.020	0.020	0.000	0.000	0.000	0.000
132	A	140	LEU	0	-0.010	-0.001	16.387	0.018	0.018	0.000	0.000	0.000	0.000
133	A	141	GLY	0	0.006	0.001	20.036	0.005	0.005	0.000	0.000	0.000	0.000
134	A	142	THR	0	-0.015	-0.033	23.270	0.000	0.000	0.000	0.000	0.000	0.000
135	A	143	ALA	0	-0.059	-0.012	24.312	0.000	0.000	0.000	0.000	0.000	0.000
136	A	144	ASN	0	0.003	0.002	25.181	0.002	0.002	0.000	0.000	0.000	0.000
137	A	145	ARG	1	0.940	0.970	27.148	0.006	0.006	0.000	0.000	0.000	0.000
138	A	146	ASP	-1	-0.889	-0.947	25.078	0.009	0.009	0.000	0.000	0.000	0.000
139	A	147	LEU	0	0.032	0.016	23.198	0.001	0.001	0.000	0.000	0.000	0.000
140	A	148	LYS	1	0.876	0.939	21.578	0.000	0.000	0.000	0.000	0.000	0.000
141	A	149	ARG	1	0.963	0.987	19.936	0.072	0.072	0.000	0.000	0.000	0.000
142	A	150	ARG	1	0.916	0.961	21.079	0.055	0.055	0.000	0.000	0.000	0.000
143	A	151	LEU	0	0.053	0.033	17.058	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	152	THR	0	-0.001	0.005	20.866	0.013	0.013	0.000	0.000	0.000	0.000
145	A	153	PRO	0	-0.017	-0.047	22.534	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.889	-0.940	21.212	-0.187	-0.187	0.000	0.000	0.000	0.000
147	A	155	GLY	0	0.070	0.010	18.704	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	156	ARG	1	0.857	0.941	18.607	0.098	0.098	0.000	0.000	0.000	0.000
149	A	157	ALA	0	-0.046	-0.012	20.857	0.002	0.002	0.000	0.000	0.000	0.000
150	A	158	GLN	0	-0.002	0.008	15.590	-0.034	-0.034	0.000	0.000	0.000	0.000
151	A	159	VAL	0	-0.070	-0.011	15.988	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	160	VAL	0	0.031	0.018	14.375	0.020	0.020	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.870	0.921	17.227	0.161	0.161	0.000	0.000	0.000	0.000
154	A	162	LEU	0	0.013	0.014	16.348	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	163	TRP	0	-0.032	-0.025	20.401	0.003	0.003	0.000	0.000	0.000	0.000
156	A	164	PRO	0	-0.059	-0.049	22.718	0.004	0.004	0.000	0.000	0.000	0.000
157	A	165	ASP	-1	-0.940	-0.961	25.696	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	166	HIS	1	0.859	0.944	26.197	0.060	0.060	0.000	0.000	0.000	0.000
159	A	167	GLY	0	0.025	0.007	29.081	0.001	0.001	0.000	0.000	0.000	0.000
160	A	168	LYS	1	0.910	0.966	31.203	0.028	0.028	0.000	0.000	0.000	0.000
161	A	169	LEU	0	-0.006	-0.002	30.672	0.002	0.002	0.000	0.000	0.000	0.000
162	A	170	GLN	0	0.022	0.004	33.175	0.000	0.000	0.000	0.000	0.000	0.000
163	A	171	GLU	-1	-0.898	-0.959	35.837	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	172	ASN	0	-0.003	0.024	38.520	0.003	0.003	0.000	0.000	0.000	0.000
165	A	173	LEU	0	0.019	-0.019	40.156	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	174	LEU	0	0.017	0.002	43.931	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	175	LEU	0	-0.048	-0.017	39.069	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	HIS	0	-0.033	-0.007	39.070	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	177	ILE	0	-0.059	-0.003	44.524	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	PRO	0	0.024	-0.005	48.221	0.000	0.000	0.000	0.000	0.000	0.000
171	A	179	GLY	0	0.020	0.008	49.823	0.001	0.001	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.826	-0.913	50.628	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	181	VAL	0	0.008	0.004	52.601	0.001	0.001	0.000	0.000	0.000	0.000
174	A	182	ARG	1	0.918	0.954	46.115	0.013	0.013	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.875	-0.940	51.435	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	184	GLN	0	-0.034	-0.016	53.537	0.001	0.001	0.000	0.000	0.000	0.000
177	A	185	ILE	0	-0.018	-0.001	51.555	0.001	0.001	0.000	0.000	0.000	0.000
178	A	186	PHE	0	-0.034	-0.038	47.724	0.001	0.001	0.000	0.000	0.000	0.000
179	A	187	SER	0	-0.088	-0.029	53.221	0.001	0.001	0.000	0.000	0.000	0.000
180	A	188	ALA	0	0.034	0.025	56.445	0.001	0.001	0.000	0.000	0.000	0.000
181	A	189	LYS	1	0.900	0.947	57.363	0.002	0.002	0.000	0.000	0.000	0.000
182	A	190	SER	0	-0.038	-0.028	60.516	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	SER	0	-0.008	-0.004	62.736	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	ARG	0	0.041	0.065	65.543	0.000	0.000	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.008	-0.039	63.731	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	ASN	0	-0.015	-0.020	59.469	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	GLN	0	-0.009	0.004	57.598	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	HIS	0	0.067	0.021	56.639	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	GLY	0	0.054	0.051	54.349	0.000	0.000	0.000	0.000	0.000	0.000
190	A	198	GLN	0	-0.008	-0.034	55.275	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	ALA	0	-0.018	0.001	57.643	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	ARG	1	0.957	0.983	51.872	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	VAL	0	-0.028	-0.006	53.001	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	202	ASN	0	0.011	-0.007	54.903	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	GLU	-1	-0.833	-0.905	56.419	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	204	LEU	0	-0.013	0.001	50.276	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	205	PHE	0	-0.032	-0.040	52.467	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	ARG	1	0.782	0.872	55.936	0.003	0.003	0.000	0.000	0.000	0.000
199	A	207	ARG	1	0.880	0.930	55.015	0.006	0.006	0.000	0.000	0.000	0.000
200	A	208	VAL	0	-0.022	0.011	50.205	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	209	HIS	0	0.025	0.014	53.532	0.001	0.001	0.000	0.000	0.000	0.000
202	A	210	GLY	0	0.004	-0.005	53.377	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	211	ARG	1	0.882	0.939	45.249	0.011	0.011	0.000	0.000	0.000	0.000
204	A	212	LEU	0	-0.018	0.008	45.143	0.001	0.001	0.000	0.000	0.000	0.000
205	A	213	ILE	0	0.018	0.020	46.614	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	214	GLY	0	0.029	0.002	43.751	0.001	0.001	0.000	0.000	0.000	0.000
207	A	215	ARG	1	0.981	0.969	42.345	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	216	ALA	0	0.062	0.044	40.502	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	VAL	0	0.040	0.019	42.570	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	ILE	0	0.030	0.009	45.170	0.000	0.000	0.000	0.000	0.000	0.000
211	A	219	ALA	0	-0.034	-0.023	44.466	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	THR	0	-0.002	-0.002	43.669	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.001	0.024	45.897	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	ALA	0	-0.041	-0.031	49.530	0.000	0.000	0.000	0.000	0.000	0.000
215	A	223	GLN	0	-0.061	-0.019	47.636	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	224	GLN	0	-0.007	-0.021	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.865	-0.927	49.309	0.010	0.010	0.000	0.000	0.000	0.000
218	A	226	ASP	-1	-0.961	-0.997	49.678	0.007	0.007	0.000	0.000	0.000	0.000
219	A	227	PHE	0	0.031	0.017	44.810	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	228	MET	0	-0.017	-0.010	47.257	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	229	LYS	1	0.904	0.969	50.967	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	230	ARG	1	0.903	0.964	53.905	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.084	0.051	51.998	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	232	ARG	1	0.891	0.937	52.610	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	233	GLY	0	0.027	0.004	57.674	0.000	0.000	0.000	0.000	0.000	0.000
226	A	234	SER	0	0.042	0.021	61.299	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	GLY	0	0.044	0.040	62.052	0.000	0.000	0.000	0.000	0.000	0.000
228	A	236	GLY	0	-0.023	-0.032	58.958	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	ALA	0	0.034	0.013	57.231	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.825	0.903	54.874	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	239	SER	0	-0.041	-0.012	60.369	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	ILE	0	0.002	-0.003	61.491	0.000	0.000	0.000	0.000	0.000	0.000
233	A	241	LEU	0	0.004	0.000	58.897	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	ARG	1	0.868	0.952	63.239	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	PRO	0	0.008	-0.004	65.576	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	GLU	-1	-0.824	-0.887	63.965	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	245	GLY	0	0.043	0.009	65.646	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	246	ILE	0	-0.107	-0.030	59.326	0.000	0.000	0.000	0.000	0.000	0.000
239	A	247	ILE	0	-0.004	0.017	59.515	0.001	0.001	0.000	0.000	0.000	0.000
240	A	248	ILE	0	-0.003	-0.017	54.801	0.000	0.000	0.000	0.000	0.000	0.000
241	A	249	LEU	0	-0.013	0.049	55.061	0.001	0.001	0.000	0.000	0.000	0.000
242	A	250	GLY	0	-0.049	-0.039	52.165	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	HIS	0	0.050	0.020	49.176	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	252	GLN	0	-0.093	-0.047	51.101	0.001	0.001	0.000	0.000	0.000	0.000
245	A	253	ASP	-1	-0.845	-0.933	53.659	0.004	0.004	0.000	0.000	0.000	0.000
246	A	254	ASN	0	-0.020	-0.039	57.070	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	ASP	-1	-0.800	-0.914	55.376	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	PRO	0	0.018	0.011	52.424	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	257	LYS	1	0.950	0.965	54.124	0.001	0.001	0.000	0.000	0.000	0.000
250	A	258	VAL	0	0.017	0.007	56.799	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	259	ALA	0	0.032	-0.007	54.263	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	260	ASN	0	-0.003	0.006	53.851	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	261	ASP	-1	-0.885	-0.935	55.478	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	262	LEU	0	-0.089	-0.039	58.163	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	GLY	0	-0.004	-0.005	55.953	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	264	LEU	0	-0.084	-0.031	53.910	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	265	PRO	0	-0.025	-0.021	48.552	0.000	0.000	0.000	0.000	0.000	0.000
258	A	266	VAL	0	0.058	0.023	49.295	0.001	0.001	0.000	0.000	0.000	0.000
259	A	267	PRO	0	-0.059	-0.012	47.318	0.000	0.000	0.000	0.000	0.000	0.000
260	A	268	ARG	1	1.000	1.005	39.108	0.004	0.004	0.000	0.000	0.000	0.000
261	A	269	LYS	1	0.987	0.980	45.398	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	270	GLY	0	-0.060	-0.031	44.642	0.000	0.000	0.000	0.000	0.000	0.000
263	A	271	GLN	0	0.001	-0.007	42.761	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	VAL	0	-0.033	-0.010	47.159	0.001	0.001	0.000	0.000	0.000	0.000
265	A	273	VAL	0	0.035	0.023	50.204	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	274	ALA	0	-0.017	-0.002	52.613	0.001	0.001	0.000	0.000	0.000	0.000
267	A	275	ALA	0	0.072	0.025	55.661	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	ARG	1	0.929	0.979	58.504	0.006	0.006	0.000	0.000	0.000	0.000
269	A	277	VAL	0	-0.036	-0.018	62.042	0.000	0.000	0.000	0.000	0.000	0.000
270	A	278	VAL	0	-0.011	-0.009	64.488	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	PRO	0	-0.094	-0.058	67.801	0.000	0.000	0.000	0.000	0.000	0.000
272	A	280	ALA	0	0.016	0.016	67.849	0.000	0.000	0.000	0.000	0.000	0.000
273	A	281	ASP	-1	-0.909	-0.943	69.720	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	282	GLU	-1	-0.982	-1.001	72.134	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	283	GLY	0	-0.031	-0.012	72.239	0.000	0.000	0.000	0.000	0.000	0.000
276	A	284	ASP	-1	-0.817	-0.917	68.082	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	285	GLN	0	-0.017	0.012	66.940	0.000	0.000	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.838	0.908	63.830	0.006	0.006	0.000	0.000	0.000	0.000
279	A	287	GLN	0	-0.018	0.003	56.822	0.000	0.000	0.000	0.000	0.000	0.000
280	A	288	THR	0	0.008	-0.007	62.219	0.000	0.000	0.000	0.000	0.000	0.000
281	A	289	ALA	0	0.016	0.006	61.530	0.000	0.000	0.000	0.000	0.000	0.000
282	A	290	GLU	-1	-0.977	-0.979	63.551	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	291	ILE	0	-0.024	-0.018	63.311	0.000	0.000	0.000	0.000	0.000	0.000
284	A	292	GLN	0	-0.075	-0.040	66.335	0.000	0.000	0.000	0.000	0.000	0.000
285	A	293	GLY	0	0.049	0.034	69.603	0.000	0.000	0.000	0.000	0.000	0.000
286	A	294	ARG	1	0.982	1.000	71.080	0.002	0.002	0.000	0.000	0.000	0.000
287	A	295	ARG	1	0.982	0.983	67.458	0.004	0.004	0.000	0.000	0.000	0.000
288	A	296	TRP	0	-0.004	-0.005	65.212	0.000	0.000	0.000	0.000	0.000	0.000
289	A	297	ALA	0	0.108	0.045	63.674	0.000	0.000	0.000	0.000	0.000	0.000
290	A	298	VAL	0	-0.012	-0.007	59.038	0.000	0.000	0.000	0.000	0.000	0.000
291	A	299	ALA	0	-0.046	-0.024	62.325	0.000	0.000	0.000	0.000	0.000	0.000
292	A	300	VAL	0	0.035	0.027	62.932	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	301	PRO	0	-0.065	-0.028	62.928	0.000	0.000	0.000	0.000	0.000	0.000
294	A	302	GLY	0	0.034	0.002	65.658	0.000	0.000	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.842	-0.918	67.960	-0.006	-0.006	0.000	0.000	0.000	0.000
296	A	304	PRO	0	-0.039	-0.023	69.656	0.000	0.000	0.000	0.000	0.000	0.000
297	A	305	ILE	0	0.000	-0.013	67.662	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	VAL	0	-0.023	0.006	69.529	0.000	0.000	0.000	0.000	0.000	0.000
299	A	307	GLU	-1	-0.905	-0.954	68.773	0.000	0.000	0.000	0.000	0.000	0.000
300	A	308	ALA	0	0.016	0.015	64.868	0.000	0.000	0.000	0.000	0.000	0.000
301	A	309	PRO	0	-0.011	-0.009	65.020	0.000	0.000	0.000	0.000	0.000	0.000
302	A	310	VAL	0	-0.036	-0.014	64.694	0.000	0.000	0.000	0.000	0.000	0.000
303	A	311	VAL	0	-0.004	0.010	59.864	0.000	0.000	0.000	0.000	0.000	0.000
304	A	312	PRO	0	0.059	0.017	62.858	0.001	0.001	0.000	0.000	0.000	0.000
305	A	313	ARG	1	0.908	0.969	61.252	-0.005	-0.005	0.000	0.000	0.000	0.000
306	A	314	NME	0	0.075	0.052	60.176	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:ACE )