FMO DATABASE

FMODB ID: LJLV9

Calculation Name: 4RFA-A-Xray322

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4RFA

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8Y902

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	218
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2619530.172097
FMO2-HF: Nuclear repulsion	2532143.765507
FMO2-HF: Total energy	-87386.40659
FMO2-MP2: Total energy	-87643.196695

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
2.447	2.199	5.806	-3.087	-2.474	-0.014

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.015

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	4	LYS	1	0.973	0.989	3.748	0.882	1.636	-0.002	-0.330	-0.424	0.000
4	A	5	LEU	0	0.041	0.017	4.441	-0.016	0.077	0.000	-0.009	-0.084	0.000
5	A	6	ASP	-1	-0.891	-0.941	4.424	-2.129	-2.117	0.000	-0.032	0.019	0.000
6	A	7	THR	0	-0.007	-0.012	6.684	0.265	0.265	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.024	0.003	8.707	0.128	0.128	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.032	-0.017	7.944	0.063	0.063	0.000	0.000	0.000	0.000
9	A	10	GLY	0	-0.025	-0.019	10.741	0.047	0.047	0.000	0.000	0.000	0.000
10	A	11	TYR	0	0.052	0.005	12.622	0.048	0.048	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.076	-0.030	13.301	0.038	0.038	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.909	0.945	13.506	0.289	0.289	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.928	-0.942	17.347	-0.168	-0.168	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.030	-0.013	18.571	0.017	0.017	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.016	-0.005	21.701	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.933	-0.959	24.052	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.012	0.009	14.517	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.001	-0.028	19.531	0.006	0.006	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.890	0.970	21.740	0.025	0.025	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.023	0.007	20.836	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.004	0.022	15.280	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.018	-0.002	17.677	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.921	0.978	14.325	0.030	0.030	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.947	0.967	16.103	-0.077	-0.077	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.023	-0.016	15.688	0.015	0.015	0.000	0.000	0.000	0.000
26	A	27	TYR	0	-0.042	-0.014	17.175	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.019	-0.045	18.307	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.063	0.026	20.589	0.005	0.005	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.055	-0.047	21.640	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.872	-0.885	21.890	0.083	0.083	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.888	0.938	22.383	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	33	ILE	0	0.008	0.010	17.083	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.032	-0.026	21.326	0.002	0.002	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.036	-0.029	19.063	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.888	-0.937	23.677	0.058	0.058	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.998	-0.976	26.158	0.060	0.060	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.907	-0.967	26.180	0.038	0.038	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.897	0.932	28.850	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.021	0.019	26.635	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.971	0.996	24.423	-0.061	-0.061	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.018	-0.017	19.621	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	ILE	0	-0.022	0.012	15.013	0.012	0.012	0.000	0.000	0.000	0.000
43	A	44	PHE	0	-0.030	-0.021	15.221	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	45	PHE	0	0.066	0.027	9.260	0.009	0.009	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.017	0.000	9.827	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.002	-0.003	6.816	0.184	0.184	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.911	-0.954	6.767	0.302	0.302	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.045	0.017	9.093	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.030	0.004	10.046	0.107	0.107	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.000	-0.005	14.084	-0.063	-0.063	0.000	0.000	0.000	0.000
51	A	52	ALA	0	-0.017	-0.006	17.036	0.027	0.027	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.003	0.012	19.169	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.855	-0.951	21.728	0.125	0.125	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.006	-0.006	25.434	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.924	-0.960	28.433	0.095	0.095	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.856	-0.936	30.998	0.071	0.071	0.000	0.000	0.000	0.000
57	A	58	ASN	0	0.009	-0.006	34.331	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.027	0.003	36.758	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.819	0.918	32.297	-0.089	-0.089	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.955	0.991	34.703	-0.068	-0.068	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.013	-0.025	30.574	0.001	0.001	0.000	0.000	0.000	0.000
62	A	63	ASN	0	0.051	0.048	28.851	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.016	0.001	28.362	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.004	0.007	21.746	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.059	-0.052	23.489	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	ILE	0	0.032	0.009	17.807	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.042	0.022	16.006	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.030	0.015	13.203	0.013	0.013	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.047	-0.002	10.168	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.007	-0.001	6.383	-0.075	-0.075	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.027	-0.005	2.570	1.920	0.813	5.808	-2.716	-1.985	-0.014
72	A	73	ASN	0	-0.015	0.023	6.832	-0.264	-0.264	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.037	0.021	10.551	-0.044	-0.044	0.000	0.000	0.000	0.000
74	A	75	LEU	0	0.002	-0.013	13.036	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	76	GLY	0	0.025	0.012	16.206	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	77	ILE	0	0.061	0.023	17.081	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.819	-0.903	20.415	0.145	0.145	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.060	-0.022	23.011	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.022	-0.017	21.705	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.057	-0.018	25.796	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.009	0.004	27.645	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.007	0.021	30.144	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.021	0.013	31.270	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.905	0.909	23.681	-0.132	-0.132	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.889	0.942	29.127	-0.066	-0.066	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.994	0.989	29.581	-0.071	-0.071	0.000	0.000	0.000	0.000
87	A	88	HIS	0	-0.013	0.018	24.899	0.006	0.006	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.040	-0.012	25.159	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.030	0.013	18.928	0.010	0.010	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.008	0.011	21.554	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.012	0.021	17.386	0.028	0.028	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.044	-0.024	17.808	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	94	SER	0	-0.015	0.001	15.047	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.915	-0.961	17.207	0.081	0.081	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.005	-0.018	15.008	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.016	0.028	13.115	0.035	0.035	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.004	0.012	11.453	-0.075	-0.075	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.009	0.004	11.526	0.075	0.075	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.008	-0.010	10.536	-0.070	-0.070	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.890	0.949	13.854	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	102	ILE	0	0.019	-0.009	13.062	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.883	-0.936	17.558	0.040	0.040	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.049	0.005	20.103	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.895	-0.933	21.157	0.027	0.027	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.037	-0.027	18.062	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.003	-0.006	15.076	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.039	-0.046	18.781	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.020	0.002	21.236	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	ILE	0	-0.087	-0.029	17.135	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.047	-0.015	16.852	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	112	SER	0	0.007	-0.013	19.045	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.029	-0.009	20.893	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.851	0.967	12.516	0.055	0.055	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.008	-0.009	17.387	0.017	0.017	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.861	-0.938	10.948	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.071	0.041	14.223	0.033	0.033	0.000	0.000	0.000	0.000
117	A	118	ASN	0	0.014	0.014	15.757	0.032	0.032	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.860	-0.942	14.120	0.073	0.073	0.000	0.000	0.000	0.000
119	A	120	PHE	0	-0.006	0.005	6.730	0.035	0.035	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.005	0.030	11.472	0.085	0.085	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.006	-0.015	13.779	0.036	0.036	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.001	-0.006	10.740	0.003	0.003	0.000	0.000	0.000	0.000
123	A	124	SER	0	-0.004	-0.035	10.666	0.074	0.074	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.088	-0.039	11.795	0.014	0.014	0.000	0.000	0.000	0.000
125	A	126	ALA	0	-0.008	0.002	15.167	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	ASP	-1	-0.833	-0.924	10.987	0.539	0.539	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.089	-0.045	13.881	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	PHE	0	-0.014	-0.018	15.823	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.020	0.024	16.613	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.858	0.898	13.667	-0.465	-0.465	0.000	0.000	0.000	0.000
131	A	132	HIS	0	-0.046	-0.027	18.138	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	133	TYR	0	-0.026	-0.024	21.157	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	134	ALA	0	0.051	0.038	20.510	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.025	-0.017	20.601	-0.018	-0.018	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.046	-0.022	23.832	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.026	0.027	25.986	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.072	-0.037	24.221	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.066	-0.036	28.740	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.048	-0.024	31.674	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.977	1.023	30.622	-0.102	-0.102	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.032	-0.039	33.794	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.036	-0.036	32.763	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.857	0.932	31.657	-0.070	-0.070	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.799	-0.900	31.174	0.091	0.091	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.813	0.890	28.638	-0.096	-0.096	0.000	0.000	0.000	0.000
146	A	147	ILE	0	0.002	-0.005	27.019	0.012	0.012	0.000	0.000	0.000	0.000
147	A	148	TYR	0	-0.034	-0.077	26.075	0.011	0.011	0.000	0.000	0.000	0.000
148	A	149	MET	0	0.027	0.025	24.715	0.006	0.006	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.037	-0.032	22.885	0.018	0.018	0.000	0.000	0.000	0.000
150	A	151	LEU	0	-0.026	-0.019	21.327	0.024	0.024	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.853	-0.926	20.489	0.194	0.194	0.000	0.000	0.000	0.000
152	A	153	ASN	0	-0.023	-0.007	18.805	0.022	0.022	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.064	-0.050	16.860	0.041	0.041	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.013	0.013	15.703	0.049	0.049	0.000	0.000	0.000	0.000
155	A	156	VAL	0	0.008	0.012	14.188	0.039	0.039	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.925	-0.965	12.620	0.471	0.471	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.079	-0.042	11.271	0.102	0.102	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.028	0.001	12.942	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.068	-0.050	11.141	0.040	0.040	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.912	-0.966	13.690	0.119	0.119	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.943	-0.967	15.871	0.066	0.066	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.904	-0.948	17.947	0.048	0.048	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.937	-0.967	20.246	0.012	0.012	0.000	0.000	0.000	0.000
164	A	165	ARG	1	0.769	0.882	22.413	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	166	ASN	0	0.007	0.003	22.254	0.008	0.008	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.809	-0.882	21.269	0.098	0.098	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.011	0.010	16.372	0.013	0.013	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.003	0.003	17.320	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.009	0.008	16.272	0.042	0.042	0.000	0.000	0.000	0.000
170	A	171	PRO	0	0.021	0.003	14.013	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	172	ASN	0	0.014	-0.007	16.586	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	173	PHE	0	-0.048	-0.026	14.799	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	174	ILE	0	0.010	0.021	18.405	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.063	0.030	21.158	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	176	GLN	0	0.065	0.017	24.786	0.005	0.005	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.056	-0.033	27.935	0.000	0.000	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.037	0.016	21.797	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.055	0.039	23.762	0.005	0.005	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.009	-0.007	25.514	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.834	0.901	25.775	-0.133	-0.133	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.033	0.027	20.132	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	183	CYS	0	0.013	0.023	25.189	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.858	0.954	24.563	-0.163	-0.163	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.022	0.021	30.297	-0.010	-0.010	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.001	0.008	32.448	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	GLN	0	0.077	0.013	31.576	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	PRO	0	-0.021	-0.016	33.708	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.003	-0.001	35.211	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	190	ILE	0	0.056	0.037	29.178	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	SER	0	-0.019	-0.005	32.306	0.001	0.001	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.018	-0.025	33.904	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	LEU	0	0.030	0.021	32.492	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.015	-0.006	27.839	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.036	-0.016	31.551	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	GLU	-1	-0.840	-0.917	34.662	0.069	0.069	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.008	0.005	27.929	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.058	-0.004	31.036	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.966	-0.990	32.174	0.055	0.055	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.819	-0.851	32.771	0.076	0.076	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.949	-0.964	31.293	0.061	0.061	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.031	0.027	24.169	0.006	0.006	0.000	0.000	0.000	0.000
202	A	203	LEU	0	-0.062	-0.044	25.154	0.011	0.011	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.067	0.046	25.722	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	205	ASN	0	-0.028	-0.034	27.529	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	206	LYS	1	0.883	0.945	28.087	-0.064	-0.064	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.883	0.939	28.072	-0.071	-0.071	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.026	0.034	23.503	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	PRO	0	-0.029	-0.038	20.317	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.006	-0.008	21.982	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	211	ARG	1	0.856	0.919	21.011	-0.082	-0.082	0.000	0.000	0.000	0.000
211	A	212	ILE	0	-0.017	-0.010	20.161	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.861	-0.932	22.377	0.094	0.094	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.922	0.961	17.545	-0.160	-0.160	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.852	-0.917	22.495	0.082	0.082	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.071	-0.044	25.341	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.081	-0.040	19.459	0.008	0.008	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.946	-0.969	20.789	0.146	0.146	0.000	0.000	0.000	0.000
218	A	219	NME	0	-0.054	-0.012	20.971	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )