FMO DATABASE

FMODB ID: LL5V9

Calculation Name: 4ML1-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ML1

Chain ID: A

ChEMBL ID:

UniProt ID: A6GV51

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	202
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2071751.201326
FMO2-HF: Nuclear repulsion	1991860.960933
FMO2-HF: Total energy	-79890.240393
FMO2-MP2: Total energy	-80117.502519

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:10:ACE )

Summations of interaction energy for fragment #1(A:10: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.
1.021	1.897	-0.006	-0.368	-0.503	-0.001

Interaction energy analysis for fragmet #1(A:10:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.009

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	12	ALA	0	-0.023	0.014	3.826	1.046	1.922	-0.006	-0.368	-0.503	-0.001
4	A	13	LYS	1	0.939	0.976	6.309	0.309	0.309	0.000	0.000	0.000	0.000
5	A	14	ILE	0	0.001	-0.009	9.777	0.087	0.087	0.000	0.000	0.000	0.000
6	A	15	GLU	-1	-0.942	-0.986	12.459	-0.243	-0.243	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.876	-0.937	15.272	-0.143	-0.143	0.000	0.000	0.000	0.000
8	A	17	ILE	0	-0.080	-0.040	16.480	-0.018	-0.018	0.000	0.000	0.000	0.000
9	A	18	VAL	0	-0.001	0.004	19.231	0.015	0.015	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.962	-0.966	22.594	-0.115	-0.115	0.000	0.000	0.000	0.000
11	A	20	LEU	0	0.009	-0.005	23.642	0.012	0.012	0.000	0.000	0.000	0.000
12	A	21	PRO	0	-0.034	-0.006	26.611	0.001	0.001	0.000	0.000	0.000	0.000
13	A	22	ILE	0	-0.041	-0.033	26.298	0.008	0.008	0.000	0.000	0.000	0.000
14	A	23	LYS	1	0.949	0.976	28.976	0.059	0.059	0.000	0.000	0.000	0.000
15	A	24	GLY	0	0.010	0.007	30.186	0.000	0.000	0.000	0.000	0.000	0.000
16	A	25	VAL	0	-0.003	-0.011	26.248	0.001	0.001	0.000	0.000	0.000	0.000
17	A	26	ARG	1	0.903	0.961	29.450	0.034	0.034	0.000	0.000	0.000	0.000
18	A	27	ALA	0	0.038	0.029	28.572	0.000	0.000	0.000	0.000	0.000	0.000
19	A	28	VAL	0	-0.030	-0.027	30.102	0.002	0.002	0.000	0.000	0.000	0.000
20	A	29	GLN	0	0.008	-0.008	31.986	0.000	0.000	0.000	0.000	0.000	0.000
21	A	30	SER	0	-0.040	-0.026	33.707	0.000	0.000	0.000	0.000	0.000	0.000
22	A	31	ASP	-1	-0.902	-0.940	34.363	0.008	0.008	0.000	0.000	0.000	0.000
23	A	32	GLY	0	0.007	0.003	33.600	0.002	0.002	0.000	0.000	0.000	0.000
24	A	33	GLN	0	-0.041	-0.010	29.772	0.002	0.002	0.000	0.000	0.000	0.000
25	A	34	ILE	0	-0.026	-0.026	27.852	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	35	MET	0	-0.019	0.002	27.503	0.000	0.000	0.000	0.000	0.000	0.000
27	A	36	PHE	0	0.010	0.001	24.248	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	37	LEU	0	0.006	0.013	28.073	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	38	SER	0	0.055	0.023	30.015	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	39	GLU	-1	-0.834	-0.930	31.334	-0.049	-0.049	0.000	0.000	0.000	0.000
31	A	40	ASN	0	-0.009	-0.008	34.238	0.003	0.003	0.000	0.000	0.000	0.000
32	A	41	GLY	0	-0.026	-0.014	34.846	0.003	0.003	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.918	0.981	32.675	0.049	0.049	0.000	0.000	0.000	0.000
34	A	43	PHE	0	0.012	-0.006	28.714	0.001	0.001	0.000	0.000	0.000	0.000
35	A	44	VAL	0	0.020	0.007	29.437	0.000	0.000	0.000	0.000	0.000	0.000
36	A	45	ILE	0	-0.008	0.000	22.799	0.000	0.000	0.000	0.000	0.000	0.000
37	A	46	SER	0	0.023	0.005	25.475	0.004	0.004	0.000	0.000	0.000	0.000
38	A	47	GLY	0	0.013	-0.005	22.007	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	48	GLN	0	-0.023	-0.011	18.582	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	49	ILE	0	0.017	0.024	19.524	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	50	TYR	0	0.002	-0.015	14.554	0.009	0.009	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.823	-0.903	18.311	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	52	LEU	0	0.004	-0.031	12.968	0.010	0.010	0.000	0.000	0.000	0.000
44	A	53	TRP	0	-0.017	0.002	16.197	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	54	SER	0	-0.024	-0.006	18.737	0.007	0.007	0.000	0.000	0.000	0.000
46	A	55	LYS	1	0.888	0.957	14.054	0.114	0.114	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.958	0.976	16.822	0.045	0.045	0.000	0.000	0.000	0.000
48	A	57	PRO	0	0.011	0.015	17.849	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	58	LEU	0	-0.048	-0.020	19.714	0.004	0.004	0.000	0.000	0.000	0.000
50	A	59	ASN	0	0.071	0.024	22.099	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	60	THR	0	0.016	0.002	25.167	0.000	0.000	0.000	0.000	0.000	0.000
52	A	61	MET	0	0.041	0.015	28.621	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	62	SER	0	-0.024	-0.001	31.167	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	63	GLN	0	0.060	0.026	24.119	0.000	0.000	0.000	0.000	0.000	0.000
55	A	64	MET	0	0.008	0.016	25.015	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	65	ARG	1	0.917	0.962	28.732	0.012	0.012	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.862	-0.925	28.121	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	67	VAL	0	0.034	0.011	24.729	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	68	ALA	0	-0.065	-0.018	28.034	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.979	-0.993	31.037	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	70	ARG	1	0.824	0.913	30.912	0.021	0.021	0.000	0.000	0.000	0.000
62	A	71	ILE	0	0.026	0.027	28.017	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	72	HIS	0	-0.066	-0.051	26.570	0.003	0.003	0.000	0.000	0.000	0.000
64	A	73	PHE	0	0.053	0.000	25.951	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	74	LYS	1	0.986	0.996	25.016	0.024	0.024	0.000	0.000	0.000	0.000
66	A	75	SER	0	-0.031	-0.011	23.512	0.000	0.000	0.000	0.000	0.000	0.000
67	A	76	MET	0	-0.027	0.004	21.274	0.002	0.002	0.000	0.000	0.000	0.000
68	A	77	GLY	0	-0.036	-0.015	20.444	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	78	MET	0	-0.052	-0.016	21.515	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	79	ASP	-1	-0.828	-0.924	24.313	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	80	VAL	0	0.031	0.005	26.906	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	81	ASP	-1	-0.838	-0.886	30.066	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	82	THR	0	-0.115	-0.054	26.359	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	83	LEU	0	-0.032	-0.008	27.991	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	84	ASN	0	-0.034	-0.022	31.234	0.006	0.006	0.000	0.000	0.000	0.000
76	A	85	THR	0	-0.026	-0.034	33.192	0.002	0.002	0.000	0.000	0.000	0.000
77	A	86	VAL	0	-0.023	0.001	36.211	0.002	0.002	0.000	0.000	0.000	0.000
78	A	87	SER	0	0.021	-0.002	38.461	0.000	0.000	0.000	0.000	0.000	0.000
79	A	88	MET	0	-0.044	-0.006	40.265	0.001	0.001	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.028	0.011	42.944	0.000	0.000	0.000	0.000	0.000	0.000
81	A	90	ARG	1	0.881	0.928	40.032	0.015	0.015	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.079	0.067	43.085	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.887	-0.925	40.098	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	93	LYS	1	0.884	0.957	38.215	0.011	0.011	0.000	0.000	0.000	0.000
85	A	94	GLU	-1	-0.858	-0.927	33.160	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	95	VAL	0	-0.015	0.003	36.553	0.000	0.000	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.008	0.021	32.851	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	97	VAL	0	-0.016	-0.023	36.234	0.001	0.001	0.000	0.000	0.000	0.000
89	A	98	PHE	0	0.020	0.036	31.451	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	99	VAL	0	0.018	-0.024	37.368	0.003	0.003	0.000	0.000	0.000	0.000
91	A	100	ASP	-1	-0.687	-0.812	39.812	-0.047	-0.047	0.000	0.000	0.000	0.000
92	A	101	PRO	0	0.019	-0.003	41.296	0.002	0.002	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.915	0.969	44.423	0.041	0.041	0.000	0.000	0.000	0.000
94	A	106	CYS	0	-0.043	0.004	43.753	0.002	0.002	0.000	0.000	0.000	0.000
95	A	104	ALA	0	0.056	0.030	46.613	0.001	0.001	0.000	0.000	0.000	0.000
96	A	105	VAL	0	0.006	0.006	46.572	0.001	0.001	0.000	0.000	0.000	0.000
97	A	107	HIS	0	0.024	0.000	45.747	0.002	0.002	0.000	0.000	0.000	0.000
98	A	108	GLN	0	-0.021	-0.019	48.554	0.001	0.001	0.000	0.000	0.000	0.000
99	A	109	LEU	0	-0.045	0.002	43.149	0.001	0.001	0.000	0.000	0.000	0.000
100	A	110	MET	0	0.004	0.000	44.439	0.001	0.001	0.000	0.000	0.000	0.000
101	A	111	GLY	0	-0.006	-0.005	46.839	0.001	0.001	0.000	0.000	0.000	0.000
102	A	112	ASP	-1	-0.830	-0.892	48.843	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	113	ALA	0	0.006	-0.005	45.448	0.001	0.001	0.000	0.000	0.000	0.000
104	A	114	LYS	1	0.956	0.984	47.392	0.020	0.020	0.000	0.000	0.000	0.000
105	A	115	SER	0	-0.089	-0.029	49.643	0.001	0.001	0.000	0.000	0.000	0.000
106	A	116	LEU	0	-0.040	-0.033	46.564	0.001	0.001	0.000	0.000	0.000	0.000
107	A	117	VAL	0	-0.010	-0.009	45.966	0.000	0.000	0.000	0.000	0.000	0.000
108	A	118	ASP	-1	-0.903	-0.939	46.210	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	119	ASP	-1	-0.927	-0.946	45.281	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	120	TYR	0	-0.123	-0.086	41.028	0.000	0.000	0.000	0.000	0.000	0.000
111	A	121	THR	0	-0.053	-0.037	39.120	0.000	0.000	0.000	0.000	0.000	0.000
112	A	122	PHE	0	-0.013	-0.018	39.262	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	123	LYS	1	0.817	0.878	34.139	0.033	0.033	0.000	0.000	0.000	0.000
114	A	124	PHE	0	0.023	-0.003	37.455	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	125	ILE	0	0.001	-0.005	32.292	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	126	VAL	0	-0.004	-0.001	36.361	0.000	0.000	0.000	0.000	0.000	0.000
117	A	127	ILE	0	0.018	-0.005	34.154	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	128	PRO	0	-0.056	-0.026	36.182	0.004	0.004	0.000	0.000	0.000	0.000
119	A	129	ALA	0	0.024	0.003	38.223	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	130	LEU	0	-0.064	-0.027	39.140	0.000	0.000	0.000	0.000	0.000	0.000
121	A	131	GLY	0	-0.001	0.013	41.328	0.001	0.001	0.000	0.000	0.000	0.000
122	A	132	ALA	0	0.038	0.003	42.297	0.003	0.003	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.805	-0.878	44.081	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	134	SER	0	-0.058	-0.070	42.204	0.001	0.001	0.000	0.000	0.000	0.000
125	A	135	ASN	0	0.031	0.001	38.436	0.001	0.001	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.850	0.913	41.209	0.035	0.035	0.000	0.000	0.000	0.000
127	A	137	LEU	0	0.022	0.008	43.855	0.001	0.001	0.000	0.000	0.000	0.000
128	A	138	ALA	0	0.048	0.021	38.724	0.001	0.001	0.000	0.000	0.000	0.000
129	A	139	LYS	1	0.953	0.978	38.268	0.058	0.058	0.000	0.000	0.000	0.000
130	A	140	ASN	0	0.011	0.008	40.340	0.001	0.001	0.000	0.000	0.000	0.000
131	A	141	LEU	0	0.041	0.027	39.587	0.002	0.002	0.000	0.000	0.000	0.000
132	A	142	TYR	0	0.014	0.009	32.398	0.001	0.001	0.000	0.000	0.000	0.000
133	A	168	CYS	0	-0.116	-0.071	38.130	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	144	ALA	0	0.014	0.015	40.591	0.002	0.002	0.000	0.000	0.000	0.000
135	A	145	LYS	1	0.954	0.966	42.193	0.026	0.026	0.000	0.000	0.000	0.000
136	A	146	ASP	-1	-0.865	-0.932	43.251	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	147	LYS	1	0.797	0.888	39.006	0.041	0.041	0.000	0.000	0.000	0.000
138	A	148	THR	0	-0.040	-0.022	43.386	0.000	0.000	0.000	0.000	0.000	0.000
139	A	149	HIS	0	0.062	0.036	46.010	0.001	0.001	0.000	0.000	0.000	0.000
140	A	150	ALA	0	-0.041	-0.027	43.130	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	151	LEU	0	-0.001	0.004	43.834	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	152	ASP	-1	-0.831	-0.922	45.443	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	153	ALA	0	-0.018	-0.010	47.221	0.000	0.000	0.000	0.000	0.000	0.000
144	A	154	LEU	0	-0.052	-0.034	42.094	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	155	MET	0	-0.049	-0.038	46.096	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	ASN	0	-0.025	0.001	48.434	0.001	0.001	0.000	0.000	0.000	0.000
147	A	157	ASN	0	-0.040	-0.005	49.080	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	158	THR	0	0.036	0.007	49.973	0.000	0.000	0.000	0.000	0.000	0.000
149	A	159	LEU	0	0.017	-0.003	43.800	0.000	0.000	0.000	0.000	0.000	0.000
150	A	160	GLY	0	-0.036	-0.013	47.528	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	161	SER	0	-0.053	-0.012	49.179	0.000	0.000	0.000	0.000	0.000	0.000
152	A	162	LEU	0	0.003	0.004	45.110	0.001	0.001	0.000	0.000	0.000	0.000
153	A	163	PRO	0	0.010	0.002	47.650	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	164	SER	0	-0.006	0.005	44.000	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	165	LYS	1	0.909	0.950	37.447	0.046	0.046	0.000	0.000	0.000	0.000
156	A	166	GLU	-1	-0.928	-0.958	43.049	-0.034	-0.034	0.000	0.000	0.000	0.000
157	A	167	THR	0	-0.023	-0.009	38.541	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	169	ASP	-1	-0.905	-0.943	37.674	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	170	PRO	0	-0.001	0.006	34.753	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	171	GLY	0	0.062	0.034	34.218	0.002	0.002	0.000	0.000	0.000	0.000
161	A	172	GLN	0	-0.051	-0.045	35.375	0.003	0.003	0.000	0.000	0.000	0.000
162	A	173	TYR	0	-0.023	-0.009	31.874	0.002	0.002	0.000	0.000	0.000	0.000
163	A	174	ASP	-1	-0.799	-0.897	32.119	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	175	GLN	0	0.076	0.026	27.173	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	176	THR	0	0.050	0.048	29.395	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	177	LEU	0	-0.023	-0.028	31.250	0.000	0.000	0.000	0.000	0.000	0.000
167	A	178	LEU	0	-0.033	-0.017	27.798	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	179	THR	0	-0.006	-0.011	25.876	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	180	ALA	0	0.008	-0.001	27.671	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	181	HIS	0	-0.011	-0.009	29.506	0.004	0.004	0.000	0.000	0.000	0.000
171	A	182	PHE	0	-0.049	-0.017	20.650	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	183	ILE	0	-0.059	-0.039	24.600	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	184	GLY	0	0.039	0.030	26.590	0.006	0.006	0.000	0.000	0.000	0.000
174	A	185	ILE	0	-0.057	-0.017	29.559	0.007	0.007	0.000	0.000	0.000	0.000
175	A	186	GLU	-1	-0.878	-0.917	32.598	-0.056	-0.056	0.000	0.000	0.000	0.000
176	A	187	GLY	0	-0.044	-0.026	35.606	0.004	0.004	0.000	0.000	0.000	0.000
177	A	188	VAL	0	-0.028	0.014	38.341	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	189	PRO	0	-0.003	-0.050	40.774	0.002	0.002	0.000	0.000	0.000	0.000
179	A	190	PHE	0	-0.003	0.010	33.712	0.001	0.001	0.000	0.000	0.000	0.000
180	A	191	VAL	0	-0.029	-0.016	37.746	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	192	VAL	0	0.020	0.008	32.573	0.000	0.000	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.010	-0.012	35.943	0.001	0.001	0.000	0.000	0.000	0.000
183	A	194	PRO	0	0.041	0.018	35.425	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	195	ASP	-1	-0.828	-0.903	34.526	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	196	GLY	0	0.053	0.008	32.431	0.001	0.001	0.000	0.000	0.000	0.000
186	A	197	ARG	1	0.784	0.908	33.275	0.015	0.015	0.000	0.000	0.000	0.000
187	A	198	VAL	0	0.055	0.043	33.099	0.000	0.000	0.000	0.000	0.000	0.000
188	A	199	SER	0	-0.074	-0.058	36.216	0.003	0.003	0.000	0.000	0.000	0.000
189	A	200	LYS	1	0.862	0.926	37.109	0.044	0.044	0.000	0.000	0.000	0.000
190	A	201	GLY	0	0.063	0.028	39.636	0.001	0.001	0.000	0.000	0.000	0.000
191	A	202	ARG	1	0.835	0.893	42.709	0.023	0.023	0.000	0.000	0.000	0.000
192	A	203	PRO	0	-0.002	0.012	43.372	0.001	0.001	0.000	0.000	0.000	0.000
193	A	204	LYS	1	0.952	0.973	45.935	0.022	0.022	0.000	0.000	0.000	0.000
194	A	205	ASN	0	0.057	0.032	48.855	0.001	0.001	0.000	0.000	0.000	0.000
195	A	206	LEU	0	0.046	0.027	43.755	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	LYS	1	1.017	1.011	45.958	0.011	0.011	0.000	0.000	0.000	0.000
197	A	208	SER	0	-0.008	-0.024	46.926	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	TRP	0	-0.008	0.000	38.697	0.001	0.001	0.000	0.000	0.000	0.000
199	A	210	LEU	0	0.020	0.009	41.214	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.928	-0.937	41.852	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	212	SER	0	-0.043	-0.040	40.800	0.002	0.002	0.000	0.000	0.000	0.000
202	A	213	NME	0	-0.039	-0.013	41.520	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:10:ACE )