FMO DATABASE

FMODB ID: LJL99

Calculation Name: 5CHH-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CHH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I0P9

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	319
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4540595.551776
FMO2-HF: Nuclear repulsion	4414865.21605
FMO2-HF: Total energy	-125730.335726
FMO2-MP2: Total energy	-126103.156694

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:4:ACE )

Summations of interaction energy for fragment #1(A:4: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.
0.943	1.726	-0.005	-0.341	-0.437	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.025

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	6	ASN	0	-0.070	-0.029	3.845	1.402	2.185	-0.005	-0.341	-0.437	-0.001
4	A	7	ILE	0	0.042	0.025	6.406	0.108	0.108	0.000	0.000	0.000	0.000
5	A	8	GLN	0	-0.071	-0.031	9.913	0.168	0.168	0.000	0.000	0.000	0.000
6	A	9	TYR	0	0.024	0.008	12.941	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.772	-0.879	16.460	-0.149	-0.149	0.000	0.000	0.000	0.000
8	A	11	PHE	0	-0.041	-0.027	18.999	0.009	0.009	0.000	0.000	0.000	0.000
9	A	12	GLU	-1	-0.827	-0.910	21.748	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	13	TRP	0	0.005	0.013	22.494	0.006	0.006	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.898	0.948	24.338	0.093	0.093	0.000	0.000	0.000	0.000
12	A	15	PRO	0	0.029	0.018	26.246	0.004	0.004	0.000	0.000	0.000	0.000
13	A	16	LEU	0	0.026	0.020	25.511	0.005	0.005	0.000	0.000	0.000	0.000
14	A	17	ASN	0	-0.018	-0.031	27.107	0.006	0.006	0.000	0.000	0.000	0.000
15	A	18	ASN	0	-0.010	0.007	30.560	0.001	0.001	0.000	0.000	0.000	0.000
16	A	19	TYR	0	0.043	0.033	32.626	0.005	0.005	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.006	-0.004	30.968	0.004	0.004	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.006	0.003	34.690	0.003	0.003	0.000	0.000	0.000	0.000
19	A	22	VAL	0	-0.064	-0.032	36.582	0.003	0.003	0.000	0.000	0.000	0.000
20	A	23	GLN	0	-0.016	-0.008	38.076	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	ARG	1	0.886	0.958	39.349	0.047	0.047	0.000	0.000	0.000	0.000
22	A	25	ILE	0	0.009	0.013	35.671	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	THR	0	-0.024	-0.024	34.903	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	27	PRO	0	-0.017	0.007	30.286	0.003	0.003	0.000	0.000	0.000	0.000
25	A	28	PRO	0	0.005	0.009	30.677	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	NME	0	-0.012	-0.006	27.485	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	38	ACE	0	0.065	0.016	17.825	0.007	0.007	0.000	0.000	0.000	0.000
28	A	39	ARG	1	0.819	0.908	10.545	0.444	0.444	0.000	0.000	0.000	0.000
29	A	40	LEU	0	0.001	0.010	14.986	-0.033	-0.033	0.000	0.000	0.000	0.000
30	A	41	PRO	0	0.024	0.009	17.288	0.023	0.023	0.000	0.000	0.000	0.000
31	A	42	SER	0	-0.021	-0.043	20.534	0.020	0.020	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.855	-0.928	17.429	-0.131	-0.131	0.000	0.000	0.000	0.000
33	A	44	ALA	0	0.033	0.016	21.961	0.013	0.013	0.000	0.000	0.000	0.000
34	A	45	LEU	0	-0.033	-0.012	23.887	0.011	0.011	0.000	0.000	0.000	0.000
35	A	46	TYR	0	0.034	-0.010	25.362	0.010	0.010	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.876	-0.932	26.000	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	48	TRP	0	0.005	0.002	27.767	0.006	0.006	0.000	0.000	0.000	0.000
38	A	49	ILE	0	0.009	-0.003	29.711	0.006	0.006	0.000	0.000	0.000	0.000
39	A	50	VAL	0	-0.037	-0.005	29.893	0.006	0.006	0.000	0.000	0.000	0.000
40	A	51	LEU	0	-0.059	-0.037	30.140	0.006	0.006	0.000	0.000	0.000	0.000
41	A	52	ASN	0	-0.102	-0.052	33.330	0.004	0.004	0.000	0.000	0.000	0.000
42	A	53	GLY	0	0.005	0.027	35.768	0.001	0.001	0.000	0.000	0.000	0.000
43	A	54	ARG	1	0.894	0.936	37.481	0.037	0.037	0.000	0.000	0.000	0.000
44	A	55	SER	0	-0.006	-0.016	40.358	0.003	0.003	0.000	0.000	0.000	0.000
45	A	56	PRO	0	0.033	0.007	38.644	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	57	LEU	0	0.014	0.015	38.752	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.826	-0.910	38.488	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	59	GLY	0	0.018	0.006	35.357	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	60	LEU	0	-0.027	-0.018	35.438	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	61	SER	0	0.035	0.036	37.413	0.000	0.000	0.000	0.000	0.000	0.000
51	A	62	LEU	0	-0.038	-0.010	30.661	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.029	-0.002	32.484	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	64	GLU	-1	-0.849	-0.893	33.321	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	65	HIS	0	-0.074	-0.036	32.441	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	66	TYR	0	-0.122	-0.056	26.321	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.867	0.913	29.730	0.066	0.066	0.000	0.000	0.000	0.000
57	A	68	LEU	0	0.077	0.024	29.481	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	69	SER	0	0.004	-0.006	28.379	0.000	0.000	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.773	-0.860	26.210	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	71	TYR	0	0.009	-0.003	24.209	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	72	GLY	0	-0.020	0.001	22.609	0.001	0.001	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.001	-0.018	20.442	0.008	0.008	0.000	0.000	0.000	0.000
63	A	74	ALA	0	0.000	-0.003	21.958	0.010	0.010	0.000	0.000	0.000	0.000
64	A	75	GLY	0	0.050	0.021	23.788	0.007	0.007	0.000	0.000	0.000	0.000
65	A	76	LEU	0	0.010	0.020	26.505	0.003	0.003	0.000	0.000	0.000	0.000
66	A	77	ALA	0	-0.023	-0.013	25.848	0.005	0.005	0.000	0.000	0.000	0.000
67	A	78	LEU	0	-0.014	-0.012	27.867	0.003	0.003	0.000	0.000	0.000	0.000
68	A	79	GLN	0	0.028	0.013	29.956	0.000	0.000	0.000	0.000	0.000	0.000
69	A	80	SER	0	-0.026	0.010	30.302	0.002	0.002	0.000	0.000	0.000	0.000
70	A	81	ALA	0	-0.003	-0.003	31.565	0.003	0.003	0.000	0.000	0.000	0.000
71	A	82	GLY	0	0.012	0.005	33.136	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	83	THR	0	0.053	0.022	35.980	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	84	VAL	0	0.068	0.039	35.727	0.001	0.001	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.006	-0.006	35.374	0.001	0.001	0.000	0.000	0.000	0.000
75	A	86	GLU	-1	-0.953	-0.964	31.995	0.023	0.023	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.038	0.011	31.331	0.002	0.002	0.000	0.000	0.000	0.000
77	A	88	LEU	0	0.026	0.001	30.562	0.000	0.000	0.000	0.000	0.000	0.000
78	A	89	GLN	0	-0.048	-0.022	29.766	0.003	0.003	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.010	-0.009	26.222	0.006	0.006	0.000	0.000	0.000	0.000
80	A	91	ILE	0	0.014	0.034	25.891	0.001	0.001	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.961	0.990	26.779	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	93	THR	0	-0.135	-0.067	22.423	0.006	0.006	0.000	0.000	0.000	0.000
83	A	94	ASN	0	0.003	-0.012	22.230	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	95	MET	0	-0.092	-0.053	17.828	0.008	0.008	0.000	0.000	0.000	0.000
85	A	96	LEU	0	0.017	0.014	20.483	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	97	LEU	0	0.011	-0.009	21.423	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	98	PHE	0	0.088	0.054	21.655	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	99	ARG	1	0.902	0.970	15.289	0.041	0.041	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.894	0.939	16.375	0.093	0.093	0.000	0.000	0.000	0.000
90	A	101	ASP	-1	-0.798	-0.890	20.418	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	102	ILE	0	-0.028	0.005	23.664	0.005	0.005	0.000	0.000	0.000	0.000
92	A	103	ARG	1	0.796	0.899	23.628	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	104	GLY	0	-0.022	-0.024	24.786	0.010	0.010	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.004	0.008	26.805	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	106	ALA	0	-0.043	-0.013	29.209	0.006	0.006	0.000	0.000	0.000	0.000
96	A	107	VAL	0	0.016	0.002	32.089	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	108	ARG	1	0.831	0.894	34.160	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	109	ARG	1	1.010	1.006	37.577	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	110	SER	0	-0.019	-0.012	41.179	0.001	0.001	0.000	0.000	0.000	0.000
100	A	111	SER	0	-0.035	-0.021	44.416	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	CYS	0	-0.062	-0.055	47.250	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	113	ASP	-1	-0.826	-0.880	47.632	0.008	0.008	0.000	0.000	0.000	0.000
103	A	114	THR	0	-0.044	-0.020	44.525	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	115	VAL	0	-0.023	-0.008	38.526	0.002	0.002	0.000	0.000	0.000	0.000
105	A	116	ASP	-1	-0.828	-0.888	38.766	0.006	0.006	0.000	0.000	0.000	0.000
106	A	117	VAL	0	-0.048	-0.038	33.425	0.003	0.003	0.000	0.000	0.000	0.000
107	A	118	ASP	-1	-0.804	-0.864	34.144	0.010	0.010	0.000	0.000	0.000	0.000
108	A	119	ILE	0	-0.009	-0.023	29.426	0.003	0.003	0.000	0.000	0.000	0.000
109	A	120	ASP	-1	-0.822	-0.902	29.169	0.013	0.013	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.007	-0.009	28.289	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	GLN	0	-0.021	-0.019	22.350	0.005	0.005	0.000	0.000	0.000	0.000
112	A	123	ASP	-1	-0.910	-0.945	26.652	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	124	LYS	1	0.840	0.905	24.471	0.041	0.041	0.000	0.000	0.000	0.000
114	A	125	PRO	0	-0.019	-0.010	27.447	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	126	ASP	-1	-0.864	-0.928	27.441	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	127	TRP	0	-0.085	-0.049	26.870	0.001	0.001	0.000	0.000	0.000	0.000
117	A	128	PRO	0	0.044	0.015	32.168	0.005	0.005	0.000	0.000	0.000	0.000
118	A	129	GLN	0	0.005	-0.023	35.575	0.000	0.000	0.000	0.000	0.000	0.000
119	A	130	SER	0	0.034	0.016	37.679	0.000	0.000	0.000	0.000	0.000	0.000
120	A	131	ALA	0	0.089	0.050	33.228	0.000	0.000	0.000	0.000	0.000	0.000
121	A	132	ARG	1	0.904	0.954	32.457	0.017	0.017	0.000	0.000	0.000	0.000
122	A	133	LEU	0	-0.020	-0.007	34.103	0.001	0.001	0.000	0.000	0.000	0.000
123	A	134	TYR	0	0.011	0.013	33.115	0.001	0.001	0.000	0.000	0.000	0.000
124	A	135	HIS	0	0.023	0.027	27.251	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	136	ALA	0	-0.005	-0.001	31.939	0.000	0.000	0.000	0.000	0.000	0.000
126	A	137	ASN	0	0.006	-0.023	33.758	0.003	0.003	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.004	0.021	30.376	0.000	0.000	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.028	-0.019	27.671	0.000	0.000	0.000	0.000	0.000	0.000
129	A	140	ALA	0	-0.003	0.004	31.357	0.002	0.002	0.000	0.000	0.000	0.000
130	A	141	SER	0	-0.008	-0.018	34.801	0.002	0.002	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.028	0.016	30.656	0.000	0.000	0.000	0.000	0.000	0.000
132	A	143	ALA	0	-0.038	-0.021	31.814	0.001	0.001	0.000	0.000	0.000	0.000
133	A	144	TYR	0	0.011	0.004	32.896	0.002	0.002	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.016	0.012	34.323	0.001	0.001	0.000	0.000	0.000	0.000
135	A	146	VAL	0	-0.019	-0.003	30.590	0.001	0.001	0.000	0.000	0.000	0.000
136	A	147	PHE	0	0.003	-0.020	33.959	0.002	0.002	0.000	0.000	0.000	0.000
137	A	148	ARG	1	0.903	0.972	36.617	0.023	0.023	0.000	0.000	0.000	0.000
138	A	149	ASP	-1	-0.924	-0.960	36.277	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	150	LEU	0	-0.085	-0.051	32.910	0.000	0.000	0.000	0.000	0.000	0.000
140	A	151	LEU	0	-0.068	-0.045	34.176	0.002	0.002	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.018	0.003	38.316	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	GLY	0	0.017	0.007	41.691	0.001	0.001	0.000	0.000	0.000	0.000
143	A	154	GLU	-1	-0.920	-0.962	43.462	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	155	LEU	0	-0.045	-0.011	45.564	0.000	0.000	0.000	0.000	0.000	0.000
145	A	156	GLU	-1	-0.924	-0.963	45.440	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	157	LEU	0	-0.079	-0.042	39.985	0.001	0.001	0.000	0.000	0.000	0.000
147	A	158	VAL	0	0.013	0.014	44.040	0.000	0.000	0.000	0.000	0.000	0.000
148	A	159	ARG	1	0.931	0.958	44.292	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	160	LEU	0	-0.001	0.016	38.511	0.001	0.001	0.000	0.000	0.000	0.000
150	A	161	ARG	1	0.810	0.900	36.751	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	162	LEU	0	0.006	-0.005	37.689	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	163	PRO	0	-0.025	-0.020	36.078	0.001	0.001	0.000	0.000	0.000	0.000
153	A	164	GLU	-1	-0.860	-0.933	38.952	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	165	ARG	1	0.812	0.913	39.258	0.012	0.012	0.000	0.000	0.000	0.000
155	A	166	ASN	0	-0.018	-0.001	43.860	0.000	0.000	0.000	0.000	0.000	0.000
156	A	167	GLY	0	0.018	-0.004	47.046	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.849	-0.923	48.019	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	169	VAL	0	0.052	0.021	46.866	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	170	ARG	1	0.925	0.977	47.894	0.011	0.011	0.000	0.000	0.000	0.000
160	A	171	ALA	0	0.019	-0.003	46.607	0.000	0.000	0.000	0.000	0.000	0.000
161	A	172	TYR	0	0.007	0.000	40.642	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	173	GLU	-1	-0.849	-0.930	45.069	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	174	GLU	-1	-0.985	-1.002	47.655	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	175	TYR	0	-0.127	-0.089	39.397	0.000	0.000	0.000	0.000	0.000	0.000
165	A	176	PHE	0	-0.037	-0.040	38.598	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	177	ARG	1	0.874	0.957	43.920	0.015	0.015	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.046	0.034	44.037	0.001	0.001	0.000	0.000	0.000	0.000
168	A	179	PRO	0	0.010	0.004	47.229	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	180	VAL	0	-0.044	-0.019	43.220	0.000	0.000	0.000	0.000	0.000	0.000
170	A	181	TYR	0	-0.004	-0.009	44.170	0.000	0.000	0.000	0.000	0.000	0.000
171	A	182	PHE	0	-0.028	-0.016	42.632	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	183	ALA	0	0.072	0.028	42.203	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	GLY	0	-0.005	0.022	40.268	0.000	0.000	0.000	0.000	0.000	0.000
174	A	185	ALA	0	0.025	0.006	34.913	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	186	GLY	0	0.010	0.003	33.572	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	ILE	0	-0.033	-0.014	32.656	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	188	THR	0	-0.015	-0.013	35.184	0.002	0.002	0.000	0.000	0.000	0.000
178	A	189	PHE	0	0.000	0.010	34.736	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	190	THR	0	-0.007	-0.007	38.876	0.002	0.002	0.000	0.000	0.000	0.000
180	A	191	LEU	0	-0.027	-0.023	37.829	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	192	PRO	0	0.103	0.050	42.283	0.002	0.002	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.930	-0.975	43.272	0.014	0.014	0.000	0.000	0.000	0.000
183	A	194	GLU	-1	-0.872	-0.946	43.423	0.006	0.006	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.005	-0.001	40.872	0.000	0.000	0.000	0.000	0.000	0.000
185	A	196	LEU	0	-0.089	-0.042	38.308	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.973	-0.983	39.605	0.013	0.013	0.000	0.000	0.000	0.000
187	A	198	ALA	0	0.006	0.018	42.100	0.000	0.000	0.000	0.000	0.000	0.000
188	A	199	GLU	-1	-0.932	-0.981	40.509	0.005	0.005	0.000	0.000	0.000	0.000
189	A	200	ILE	0	-0.039	-0.007	34.745	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	201	ALA	0	0.043	0.018	38.809	0.000	0.000	0.000	0.000	0.000	0.000
191	A	202	THR	0	-0.082	-0.066	35.704	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	203	ALA	0	-0.003	0.028	35.986	0.000	0.000	0.000	0.000	0.000	0.000
193	A	204	ASN	0	-0.004	-0.031	34.377	0.001	0.001	0.000	0.000	0.000	0.000
194	A	205	SER	0	0.087	0.037	33.388	0.000	0.000	0.000	0.000	0.000	0.000
195	A	206	ALA	0	0.042	0.010	32.196	0.003	0.003	0.000	0.000	0.000	0.000
196	A	207	VAL	0	-0.012	-0.007	29.744	0.001	0.001	0.000	0.000	0.000	0.000
197	A	208	PHE	0	0.049	0.051	28.671	0.001	0.001	0.000	0.000	0.000	0.000
198	A	209	GLN	0	0.011	-0.010	27.684	0.007	0.007	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.026	-0.012	26.145	0.005	0.005	0.000	0.000	0.000	0.000
200	A	211	SER	0	-0.004	-0.026	24.389	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	212	LEU	0	-0.028	-0.011	23.079	0.001	0.001	0.000	0.000	0.000	0.000
202	A	213	ALA	0	-0.024	-0.001	21.656	0.008	0.008	0.000	0.000	0.000	0.000
203	A	214	LEU	0	-0.045	-0.019	19.718	0.006	0.006	0.000	0.000	0.000	0.000
204	A	215	GLY	0	0.047	0.052	18.505	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	216	SER	0	0.029	0.008	13.835	0.027	0.027	0.000	0.000	0.000	0.000
206	A	217	LYS	1	0.988	0.977	11.473	-0.333	-0.333	0.000	0.000	0.000	0.000
207	A	218	ALA	0	-0.016	-0.004	13.842	0.002	0.002	0.000	0.000	0.000	0.000
208	A	219	PHE	0	0.068	0.034	15.647	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	220	ASN	0	0.048	0.025	18.331	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	221	THR	0	-0.054	-0.021	17.637	0.006	0.006	0.000	0.000	0.000	0.000
211	A	222	ARG	1	0.939	0.965	16.649	-0.103	-0.103	0.000	0.000	0.000	0.000
212	A	223	VAL	0	0.083	0.038	21.796	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	224	THR	0	-0.052	-0.018	23.104	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	225	ARG	1	0.899	0.959	24.493	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.902	-0.956	25.806	0.048	0.048	0.000	0.000	0.000	0.000
216	A	227	MET	0	-0.057	-0.015	26.862	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	228	GLY	0	0.016	0.016	29.794	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	229	GLY	0	-0.018	-0.001	27.922	0.002	0.002	0.000	0.000	0.000	0.000
219	A	230	TYR	0	-0.010	-0.044	21.351	0.006	0.006	0.000	0.000	0.000	0.000
220	A	231	ARG	1	0.966	0.982	27.999	-0.056	-0.056	0.000	0.000	0.000	0.000
221	A	232	GLN	0	0.038	0.026	31.582	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	233	ARG	1	0.881	0.936	22.786	-0.067	-0.067	0.000	0.000	0.000	0.000
223	A	234	ILE	0	-0.051	-0.043	28.015	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	235	VAL	0	0.016	0.007	30.215	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	236	ALA	0	0.072	0.044	31.509	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	237	LEU	0	-0.061	-0.025	27.234	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	238	LEU	0	-0.036	-0.049	31.095	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	239	GLU	-1	-0.932	-0.964	33.813	0.026	0.026	0.000	0.000	0.000	0.000
229	A	240	VAL	0	-0.023	0.009	32.610	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	241	LEU	0	-0.120	-0.050	30.648	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	242	GLN	0	0.037	0.006	35.021	0.002	0.002	0.000	0.000	0.000	0.000
232	A	243	ASP	-1	-0.899	-0.936	38.408	0.017	0.017	0.000	0.000	0.000	0.000
233	A	244	ARG	1	0.890	0.947	33.707	-0.021	-0.021	0.000	0.000	0.000	0.000
234	A	245	TYR	0	0.049	0.017	34.819	0.003	0.003	0.000	0.000	0.000	0.000
235	A	246	PRO	0	-0.016	0.019	29.404	0.002	0.002	0.000	0.000	0.000	0.000
236	A	247	SER	0	0.052	0.026	27.920	0.004	0.004	0.000	0.000	0.000	0.000
237	A	248	ILE	0	0.058	0.012	26.014	0.001	0.001	0.000	0.000	0.000	0.000
238	A	249	ALA	0	0.005	0.006	23.972	0.006	0.006	0.000	0.000	0.000	0.000
239	A	250	TRP	0	-0.026	-0.015	23.281	0.009	0.009	0.000	0.000	0.000	0.000
240	A	251	VAL	0	0.082	0.037	24.403	0.000	0.000	0.000	0.000	0.000	0.000
241	A	252	ALA	0	-0.014	-0.013	21.500	0.003	0.003	0.000	0.000	0.000	0.000
242	A	253	ARG	1	0.933	0.969	19.478	-0.051	-0.051	0.000	0.000	0.000	0.000
243	A	254	GLN	0	-0.020	0.001	19.991	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	255	LEU	0	0.016	0.016	21.712	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	256	LYS	1	0.815	0.917	15.012	-0.043	-0.043	0.000	0.000	0.000	0.000
246	A	257	VAL	0	-0.050	-0.026	16.831	0.039	0.039	0.000	0.000	0.000	0.000
247	A	258	THR	0	0.030	0.030	16.232	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.787	-0.920	18.879	0.103	0.103	0.000	0.000	0.000	0.000
249	A	260	ARG	1	0.955	0.985	16.860	-0.263	-0.263	0.000	0.000	0.000	0.000
250	A	261	THR	0	-0.049	-0.055	18.860	0.004	0.004	0.000	0.000	0.000	0.000
251	A	262	LEU	0	0.026	0.023	21.439	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	263	ARG	1	0.929	0.956	23.992	-0.115	-0.115	0.000	0.000	0.000	0.000
253	A	264	ARG	1	0.952	0.983	23.510	-0.163	-0.163	0.000	0.000	0.000	0.000
254	A	265	ARG	1	0.979	0.978	18.438	-0.184	-0.184	0.000	0.000	0.000	0.000
255	A	266	LEU	0	-0.016	-0.001	26.193	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	267	ALA	0	0.006	0.005	29.097	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	268	ASP	-1	-0.935	-0.959	26.957	0.115	0.115	0.000	0.000	0.000	0.000
258	A	269	GLU	-1	-0.875	-0.923	28.973	0.075	0.075	0.000	0.000	0.000	0.000
259	A	270	GLY	0	0.013	0.022	32.182	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	271	THR	0	-0.036	-0.031	32.630	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	272	ASN	0	-0.029	-0.034	31.882	0.005	0.005	0.000	0.000	0.000	0.000
262	A	273	TYR	0	0.015	-0.029	29.924	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	274	ARG	1	0.902	0.963	31.981	-0.053	-0.053	0.000	0.000	0.000	0.000
264	A	275	GLU	-1	-0.827	-0.904	35.338	0.049	0.049	0.000	0.000	0.000	0.000
265	A	276	VAL	0	-0.015	-0.001	32.626	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	277	LEU	0	-0.022	-0.026	33.706	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	278	ASP	-1	-0.845	-0.944	36.145	0.038	0.038	0.000	0.000	0.000	0.000
268	A	279	LEU	0	-0.016	0.004	38.347	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	280	VAL	0	0.029	0.026	36.274	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	281	ARG	1	0.835	0.919	39.261	-0.037	-0.037	0.000	0.000	0.000	0.000
271	A	282	HIS	0	-0.009	-0.001	41.676	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	283	ASP	-1	-0.943	-0.975	42.546	0.022	0.022	0.000	0.000	0.000	0.000
273	A	284	ARG	1	0.954	0.981	38.010	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	285	ALA	0	-0.023	-0.033	44.626	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	286	ARG	1	0.935	0.979	45.806	-0.026	-0.026	0.000	0.000	0.000	0.000
276	A	287	GLN	0	-0.012	-0.013	47.372	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	288	LEU	0	0.011	0.004	45.871	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	289	LEU	0	-0.069	-0.029	50.318	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	290	ARG	1	0.975	0.991	52.870	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	291	ASP	-1	-0.899	-0.947	53.073	0.010	0.010	0.000	0.000	0.000	0.000
281	A	292	GLU	-1	-0.924	-0.966	55.016	0.012	0.012	0.000	0.000	0.000	0.000
282	A	293	ARG	1	0.889	0.941	56.132	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	294	LEU	0	-0.011	0.030	50.434	0.000	0.000	0.000	0.000	0.000	0.000
284	A	295	ARG	1	0.987	0.987	54.378	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	296	ILE	0	-0.016	-0.028	52.283	0.001	0.001	0.000	0.000	0.000	0.000
286	A	297	GLU	-1	-0.975	-0.989	51.037	0.015	0.015	0.000	0.000	0.000	0.000
287	A	298	GLU	-1	-0.761	-0.871	49.554	0.012	0.012	0.000	0.000	0.000	0.000
288	A	299	VAL	0	-0.037	-0.018	48.202	0.001	0.001	0.000	0.000	0.000	0.000
289	A	300	ALA	0	-0.039	-0.024	46.712	0.001	0.001	0.000	0.000	0.000	0.000
290	A	301	GLU	-1	-0.887	-0.945	44.904	0.017	0.017	0.000	0.000	0.000	0.000
291	A	302	ARG	1	0.955	0.992	43.427	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	303	LEU	0	-0.055	-0.017	42.323	0.001	0.001	0.000	0.000	0.000	0.000
293	A	304	GLY	0	0.010	0.005	39.830	0.003	0.003	0.000	0.000	0.000	0.000
294	A	305	TYR	0	-0.095	-0.051	40.397	0.002	0.002	0.000	0.000	0.000	0.000
295	A	306	MET	0	0.011	0.000	39.897	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	307	ASP	-1	-0.793	-0.868	43.662	0.023	0.023	0.000	0.000	0.000	0.000
297	A	308	THR	0	0.048	0.006	47.234	0.001	0.001	0.000	0.000	0.000	0.000
298	A	309	SER	0	-0.007	-0.013	49.905	0.000	0.000	0.000	0.000	0.000	0.000
299	A	310	SER	0	-0.024	-0.029	44.716	0.001	0.001	0.000	0.000	0.000	0.000
300	A	311	PHE	0	0.041	0.028	46.186	0.001	0.001	0.000	0.000	0.000	0.000
301	A	312	ARG	1	0.933	0.969	47.138	-0.018	-0.018	0.000	0.000	0.000	0.000
302	A	313	HIS	0	-0.008	-0.005	47.914	0.001	0.001	0.000	0.000	0.000	0.000
303	A	314	ALA	0	-0.021	-0.003	44.340	0.001	0.001	0.000	0.000	0.000	0.000
304	A	315	PHE	0	0.036	0.017	46.127	0.001	0.001	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.910	0.964	48.489	-0.024	-0.024	0.000	0.000	0.000	0.000
306	A	317	ARG	1	0.913	0.951	44.572	-0.037	-0.037	0.000	0.000	0.000	0.000
307	A	318	TRP	0	-0.048	-0.002	42.703	0.000	0.000	0.000	0.000	0.000	0.000
308	A	319	THR	0	0.014	0.005	47.244	0.000	0.000	0.000	0.000	0.000	0.000
309	A	320	GLY	0	0.026	0.023	50.773	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	321	GLN	0	-0.052	-0.040	53.078	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	322	CYS	0	-0.013	-0.016	53.571	0.001	0.001	0.000	0.000	0.000	0.000
312	A	323	ALA	0	0.047	0.018	52.472	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	324	ASN	0	-0.021	-0.026	54.335	0.000	0.000	0.000	0.000	0.000	0.000
314	A	325	ASP	-1	-0.845	-0.918	57.782	0.017	0.017	0.000	0.000	0.000	0.000
315	A	326	TYR	0	-0.038	-0.027	52.764	0.000	0.000	0.000	0.000	0.000	0.000
316	A	327	ARG	1	0.845	0.912	55.173	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	328	GLN	0	-0.064	-0.014	57.486	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	329	ALA	0	-0.007	0.005	59.759	0.000	0.000	0.000	0.000	0.000	0.000
319	A	330	NME	0	-0.008	0.008	56.710	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )