FMO DATABASE

FMODB ID: KG763

Calculation Name: 2WS9-3-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WS9

Chain ID: 3

ChEMBL ID:

UniProt ID: B9VV85

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2251280.665732
FMO2-HF: Nuclear repulsion	2166346.774463
FMO2-HF: Total energy	-84933.891268
FMO2-MP2: Total energy	-85182.613675

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(3:1:ALA)

Summations of interaction energy for fragment #1(3:1:ALA)

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.
0.717	1.871	-0.011	-0.504	-0.639	0.003

Interaction energy analysis for fragmet #1(3:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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	3	3	ILE	0	0.052	0.013	3.811	1.534	2.688	-0.011	-0.504	-0.639	0.003
4	3	4	ARG	1	0.920	0.964	6.090	-0.783	-0.783	0.000	0.000	0.000	0.000
5	3	5	VAL	0	0.029	0.020	9.009	-0.060	-0.060	0.000	0.000	0.000	0.000
6	3	6	VAL	0	-0.006	-0.008	12.023	0.034	0.034	0.000	0.000	0.000	0.000
7	3	7	SER	0	-0.022	-0.008	15.704	-0.027	-0.027	0.000	0.000	0.000	0.000
8	3	8	VAL	0	0.038	0.028	18.266	0.014	0.014	0.000	0.000	0.000	0.000
9	3	9	PRO	0	0.029	0.009	21.440	-0.006	-0.006	0.000	0.000	0.000	0.000
10	3	10	GLU	-1	-0.939	-0.960	24.624	0.013	0.013	0.000	0.000	0.000	0.000
11	3	11	SER	0	-0.032	-0.018	20.613	-0.012	-0.012	0.000	0.000	0.000	0.000
12	3	12	ASP	-1	-0.924	-0.960	22.819	-0.045	-0.045	0.000	0.000	0.000	0.000
13	3	13	SER	0	-0.099	-0.056	25.080	-0.002	-0.002	0.000	0.000	0.000	0.000
14	3	14	PHE	0	0.013	-0.008	27.683	-0.003	-0.003	0.000	0.000	0.000	0.000
15	3	15	MET	0	-0.041	-0.025	28.371	-0.002	-0.002	0.000	0.000	0.000	0.000
16	3	16	SER	0	0.018	0.007	31.117	-0.003	-0.003	0.000	0.000	0.000	0.000
17	3	17	SER	0	0.004	0.009	33.747	-0.002	-0.002	0.000	0.000	0.000	0.000
18	3	18	VAL	0	0.045	0.030	27.104	0.002	0.002	0.000	0.000	0.000	0.000
19	3	19	PRO	0	-0.079	-0.039	28.418	-0.002	-0.002	0.000	0.000	0.000	0.000
20	3	20	ASP	-1	-0.887	-0.953	23.835	-0.075	-0.075	0.000	0.000	0.000	0.000
21	3	21	ASN	0	-0.077	-0.023	25.654	-0.002	-0.002	0.000	0.000	0.000	0.000
22	3	22	SER	0	0.015	0.011	25.404	-0.003	-0.003	0.000	0.000	0.000	0.000
23	3	23	THR	0	-0.017	-0.012	22.526	-0.001	-0.001	0.000	0.000	0.000	0.000
24	3	24	PRO	0	-0.004	0.005	23.980	0.007	0.007	0.000	0.000	0.000	0.000
25	3	25	LEU	0	0.058	0.009	25.354	-0.006	-0.006	0.000	0.000	0.000	0.000
26	3	26	TYR	0	-0.042	-0.012	27.939	0.002	0.002	0.000	0.000	0.000	0.000
27	3	27	PRO	0	-0.007	-0.021	27.107	0.004	0.004	0.000	0.000	0.000	0.000
28	3	28	LYS	1	0.942	0.962	28.156	0.086	0.086	0.000	0.000	0.000	0.000
29	3	29	VAL	0	0.051	0.057	32.038	0.002	0.002	0.000	0.000	0.000	0.000
30	3	30	VAL	0	0.005	0.002	35.428	0.000	0.000	0.000	0.000	0.000	0.000
31	3	31	VAL	0	-0.006	-0.008	37.761	0.002	0.002	0.000	0.000	0.000	0.000
32	3	32	PRO	0	-0.006	0.004	40.460	0.000	0.000	0.000	0.000	0.000	0.000
33	3	33	PRO	0	0.011	0.001	44.144	0.000	0.000	0.000	0.000	0.000	0.000
34	3	34	ARG	1	0.960	0.972	41.066	0.033	0.033	0.000	0.000	0.000	0.000
35	3	35	GLN	0	0.014	0.008	47.326	0.000	0.000	0.000	0.000	0.000	0.000
36	3	36	VAL	0	-0.051	-0.031	49.747	0.000	0.000	0.000	0.000	0.000	0.000
37	3	37	PRO	0	0.035	0.014	51.646	0.000	0.000	0.000	0.000	0.000	0.000
38	3	38	GLY	0	0.031	0.018	53.695	0.000	0.000	0.000	0.000	0.000	0.000
39	3	39	ARG	1	0.980	1.007	43.306	0.024	0.024	0.000	0.000	0.000	0.000
40	3	40	PHE	0	0.017	0.009	49.435	0.001	0.001	0.000	0.000	0.000	0.000
41	3	41	THR	0	-0.038	-0.036	45.111	-0.001	-0.001	0.000	0.000	0.000	0.000
42	3	42	ASN	0	0.051	0.025	45.659	0.000	0.000	0.000	0.000	0.000	0.000
43	3	43	PHE	0	0.059	0.016	46.743	0.000	0.000	0.000	0.000	0.000	0.000
44	3	44	ILE	0	0.030	0.025	50.029	0.001	0.001	0.000	0.000	0.000	0.000
45	3	45	ASP	-1	-0.901	-0.952	50.540	-0.012	-0.012	0.000	0.000	0.000	0.000
46	3	46	VAL	0	-0.033	-0.012	52.687	0.000	0.000	0.000	0.000	0.000	0.000
47	3	47	ALA	0	-0.004	-0.009	54.581	0.001	0.001	0.000	0.000	0.000	0.000
48	3	48	LYS	1	0.896	0.957	53.267	0.009	0.009	0.000	0.000	0.000	0.000
49	3	49	GLN	0	-0.072	-0.031	55.402	0.000	0.000	0.000	0.000	0.000	0.000
50	3	50	THR	0	0.003	0.020	59.125	0.000	0.000	0.000	0.000	0.000	0.000
51	3	51	TYR	0	-0.020	0.003	60.895	0.000	0.000	0.000	0.000	0.000	0.000
52	3	52	SER	0	-0.026	0.008	62.134	0.000	0.000	0.000	0.000	0.000	0.000
53	3	53	PHE	0	-0.008	-0.011	64.443	0.000	0.000	0.000	0.000	0.000	0.000
54	3	54	CYS	0	0.004	0.011	66.657	0.000	0.000	0.000	0.000	0.000	0.000
55	3	55	SER	0	-0.048	-0.021	67.692	0.000	0.000	0.000	0.000	0.000	0.000
56	3	56	ILE	0	0.064	0.030	69.510	0.000	0.000	0.000	0.000	0.000	0.000
57	3	57	SER	0	-0.015	-0.019	72.765	0.000	0.000	0.000	0.000	0.000	0.000
58	3	58	GLY	0	-0.002	0.006	71.490	0.000	0.000	0.000	0.000	0.000	0.000
59	3	59	LYS	1	0.919	0.966	72.556	0.004	0.004	0.000	0.000	0.000	0.000
60	3	60	PRO	0	0.005	0.023	70.854	0.000	0.000	0.000	0.000	0.000	0.000
61	3	61	TYR	0	0.000	-0.029	72.277	0.000	0.000	0.000	0.000	0.000	0.000
62	3	62	PHE	0	0.043	0.038	75.147	0.000	0.000	0.000	0.000	0.000	0.000
63	3	63	GLU	-1	-0.895	-0.974	77.737	-0.004	-0.004	0.000	0.000	0.000	0.000
64	3	64	VAL	0	0.055	0.047	81.536	0.000	0.000	0.000	0.000	0.000	0.000
65	3	65	THR	0	0.010	-0.020	84.264	0.000	0.000	0.000	0.000	0.000	0.000
66	3	66	ASN	0	0.021	0.013	87.818	0.000	0.000	0.000	0.000	0.000	0.000
67	3	67	THR	0	-0.029	-0.016	89.992	0.000	0.000	0.000	0.000	0.000	0.000
68	3	68	SER	0	-0.047	-0.054	86.107	0.000	0.000	0.000	0.000	0.000	0.000
69	3	69	GLY	0	-0.011	0.000	87.734	0.000	0.000	0.000	0.000	0.000	0.000
70	3	70	ASP	-1	-0.901	-0.959	85.488	-0.001	-0.001	0.000	0.000	0.000	0.000
71	3	71	GLU	-1	-0.863	-0.918	83.123	-0.001	-0.001	0.000	0.000	0.000	0.000
72	3	72	PRO	0	-0.042	-0.007	77.950	0.000	0.000	0.000	0.000	0.000	0.000
73	3	73	LEU	0	-0.033	-0.023	79.529	0.000	0.000	0.000	0.000	0.000	0.000
74	3	74	PHE	0	-0.050	-0.030	69.933	0.000	0.000	0.000	0.000	0.000	0.000
75	3	75	GLN	0	0.062	0.017	72.805	0.000	0.000	0.000	0.000	0.000	0.000
76	3	76	MET	0	-0.006	0.024	66.423	0.000	0.000	0.000	0.000	0.000	0.000
77	3	77	ASP	-1	-0.914	-0.952	66.608	-0.001	-0.001	0.000	0.000	0.000	0.000
78	3	78	VAL	0	-0.039	-0.031	62.847	0.000	0.000	0.000	0.000	0.000	0.000
79	3	79	SER	0	0.078	0.024	60.482	0.000	0.000	0.000	0.000	0.000	0.000
80	3	80	LEU	0	-0.016	-0.012	56.249	0.000	0.000	0.000	0.000	0.000	0.000
81	3	81	SER	0	-0.020	-0.006	58.751	0.000	0.000	0.000	0.000	0.000	0.000
82	3	82	ALA	0	0.003	0.021	60.854	0.000	0.000	0.000	0.000	0.000	0.000
83	3	83	ALA	0	0.065	0.030	64.135	0.000	0.000	0.000	0.000	0.000	0.000
84	3	84	GLU	-1	-0.882	-0.954	66.530	-0.004	-0.004	0.000	0.000	0.000	0.000
85	3	85	LEU	0	0.012	0.003	61.959	0.000	0.000	0.000	0.000	0.000	0.000
86	3	86	HIS	0	-0.002	0.022	62.307	0.000	0.000	0.000	0.000	0.000	0.000
87	3	87	GLY	0	-0.034	-0.020	62.131	0.000	0.000	0.000	0.000	0.000	0.000
88	3	88	THR	0	-0.061	-0.058	62.042	0.000	0.000	0.000	0.000	0.000	0.000
89	3	89	TYR	0	0.050	0.011	53.525	0.000	0.000	0.000	0.000	0.000	0.000
90	3	90	VAL	0	0.031	0.007	57.092	0.000	0.000	0.000	0.000	0.000	0.000
91	3	91	ALA	0	0.036	0.045	56.683	0.000	0.000	0.000	0.000	0.000	0.000
92	3	92	SER	0	0.032	-0.008	56.709	0.000	0.000	0.000	0.000	0.000	0.000
93	3	93	LEU	0	-0.063	-0.010	50.751	0.000	0.000	0.000	0.000	0.000	0.000
94	3	94	SER	0	0.045	-0.022	52.080	0.000	0.000	0.000	0.000	0.000	0.000
95	3	95	SER	0	-0.051	0.005	52.259	0.000	0.000	0.000	0.000	0.000	0.000
96	3	96	PHE	0	0.013	0.024	48.023	0.000	0.000	0.000	0.000	0.000	0.000
97	3	97	PHE	0	-0.069	-0.043	45.703	-0.001	-0.001	0.000	0.000	0.000	0.000
98	3	98	ALA	0	0.055	0.034	47.641	0.001	0.001	0.000	0.000	0.000	0.000
99	3	99	GLN	0	-0.035	-0.020	47.868	0.001	0.001	0.000	0.000	0.000	0.000
100	3	100	TYR	0	0.047	0.027	50.613	-0.001	-0.001	0.000	0.000	0.000	0.000
101	3	101	ARG	1	0.845	0.924	51.839	0.002	0.002	0.000	0.000	0.000	0.000
102	3	102	GLY	0	0.018	0.020	54.350	-0.001	-0.001	0.000	0.000	0.000	0.000
103	3	103	SER	0	-0.039	-0.040	57.183	0.000	0.000	0.000	0.000	0.000	0.000
104	3	104	LEU	0	0.013	0.013	59.859	-0.001	-0.001	0.000	0.000	0.000	0.000
105	3	105	ASN	0	0.007	0.000	62.266	0.001	0.001	0.000	0.000	0.000	0.000
106	3	106	PHE	0	0.041	0.010	64.853	0.000	0.000	0.000	0.000	0.000	0.000
107	3	107	ASN	0	-0.081	-0.033	67.850	0.000	0.000	0.000	0.000	0.000	0.000
108	3	108	PHE	0	0.043	0.020	70.401	0.000	0.000	0.000	0.000	0.000	0.000
109	3	109	ILE	0	0.019	0.006	71.481	0.000	0.000	0.000	0.000	0.000	0.000
110	3	110	PHE	0	0.006	0.004	75.647	0.000	0.000	0.000	0.000	0.000	0.000
111	3	111	THR	0	-0.076	-0.051	77.519	0.000	0.000	0.000	0.000	0.000	0.000
112	3	112	GLY	0	0.005	0.010	80.361	0.000	0.000	0.000	0.000	0.000	0.000
113	3	113	ALA	0	0.004	-0.007	83.979	0.000	0.000	0.000	0.000	0.000	0.000
114	3	114	ALA	0	0.058	0.013	86.432	0.000	0.000	0.000	0.000	0.000	0.000
115	3	115	ALA	0	-0.042	-0.010	87.474	0.000	0.000	0.000	0.000	0.000	0.000
116	3	116	THR	0	-0.040	-0.008	86.306	0.000	0.000	0.000	0.000	0.000	0.000
117	3	117	LYS	1	0.958	0.979	86.888	0.003	0.003	0.000	0.000	0.000	0.000
118	3	118	ALA	0	0.023	0.004	84.850	0.000	0.000	0.000	0.000	0.000	0.000
119	3	119	LYS	1	0.884	0.953	83.845	0.003	0.003	0.000	0.000	0.000	0.000
120	3	120	PHE	0	0.025	0.016	79.627	0.000	0.000	0.000	0.000	0.000	0.000
121	3	121	LEU	0	0.016	0.033	78.592	0.000	0.000	0.000	0.000	0.000	0.000
122	3	122	VAL	0	-0.014	-0.011	73.332	0.000	0.000	0.000	0.000	0.000	0.000
123	3	123	ALA	0	0.033	0.008	74.610	0.000	0.000	0.000	0.000	0.000	0.000
124	3	124	PHE	0	0.008	0.003	66.330	0.000	0.000	0.000	0.000	0.000	0.000
125	3	125	VAL	0	-0.008	-0.008	71.278	0.000	0.000	0.000	0.000	0.000	0.000
126	3	126	PRO	0	0.009	0.006	68.386	0.000	0.000	0.000	0.000	0.000	0.000
127	3	127	PRO	0	0.038	-0.004	65.219	0.000	0.000	0.000	0.000	0.000	0.000
128	3	128	HIS	0	-0.006	0.005	68.399	0.000	0.000	0.000	0.000	0.000	0.000
129	3	129	SER	0	-0.029	-0.049	71.566	0.000	0.000	0.000	0.000	0.000	0.000
130	3	130	ALA	0	-0.053	-0.062	73.408	0.000	0.000	0.000	0.000	0.000	0.000
131	3	131	ALA	0	0.054	0.102	73.824	0.000	0.000	0.000	0.000	0.000	0.000
132	3	132	PRO	0	-0.048	-0.018	75.264	0.000	0.000	0.000	0.000	0.000	0.000
133	3	133	LYS	1	0.978	0.984	78.476	0.000	0.000	0.000	0.000	0.000	0.000
134	3	134	THR	0	0.042	0.035	81.192	0.000	0.000	0.000	0.000	0.000	0.000
135	3	135	ARG	1	0.957	0.961	81.614	0.001	0.001	0.000	0.000	0.000	0.000
136	3	136	ASP	-1	-0.932	-0.959	82.287	-0.001	-0.001	0.000	0.000	0.000	0.000
137	3	137	GLU	-1	-0.906	-0.962	80.688	0.000	0.000	0.000	0.000	0.000	0.000
138	3	138	ALA	0	0.004	-0.006	77.544	0.000	0.000	0.000	0.000	0.000	0.000
139	3	139	MET	0	-0.048	-0.010	77.987	0.000	0.000	0.000	0.000	0.000	0.000
140	3	140	ALA	0	-0.001	0.002	78.988	0.000	0.000	0.000	0.000	0.000	0.000
141	3	141	CYS	0	-0.085	-0.028	74.037	0.000	0.000	0.000	0.000	0.000	0.000
142	3	142	ILE	0	0.015	0.015	69.759	0.000	0.000	0.000	0.000	0.000	0.000
143	3	143	HIS	0	-0.040	-0.030	73.852	0.000	0.000	0.000	0.000	0.000	0.000
144	3	144	ALA	0	-0.003	0.009	75.023	0.000	0.000	0.000	0.000	0.000	0.000
145	3	145	VAL	0	0.011	-0.004	76.987	0.000	0.000	0.000	0.000	0.000	0.000
146	3	146	TRP	0	-0.027	-0.015	77.598	0.000	0.000	0.000	0.000	0.000	0.000
147	3	147	ASP	-1	-0.851	-0.927	80.015	-0.003	-0.003	0.000	0.000	0.000	0.000
148	3	148	VAL	0	0.057	0.019	81.209	0.000	0.000	0.000	0.000	0.000	0.000
149	3	149	GLY	0	-0.084	-0.049	82.974	0.000	0.000	0.000	0.000	0.000	0.000
150	3	150	LEU	0	-0.006	0.021	82.129	0.000	0.000	0.000	0.000	0.000	0.000
151	3	151	ASN	0	0.007	-0.016	78.131	0.000	0.000	0.000	0.000	0.000	0.000
152	3	152	SER	0	-0.011	-0.003	79.130	0.000	0.000	0.000	0.000	0.000	0.000
153	3	153	ALA	0	0.009	0.010	74.046	0.000	0.000	0.000	0.000	0.000	0.000
154	3	154	PHE	0	0.009	0.010	74.437	0.000	0.000	0.000	0.000	0.000	0.000
155	3	155	SER	0	0.032	-0.006	68.317	0.000	0.000	0.000	0.000	0.000	0.000
156	3	156	PHE	0	-0.008	0.002	69.786	0.000	0.000	0.000	0.000	0.000	0.000
157	3	157	ASN	0	-0.025	-0.019	63.123	0.000	0.000	0.000	0.000	0.000	0.000
158	3	158	VAL	0	0.010	0.020	64.327	0.000	0.000	0.000	0.000	0.000	0.000
159	3	159	PRO	0	0.025	0.004	63.512	0.000	0.000	0.000	0.000	0.000	0.000
160	3	160	TYR	0	-0.025	-0.028	55.808	0.000	0.000	0.000	0.000	0.000	0.000
161	3	161	SER	0	-0.030	-0.033	61.064	0.000	0.000	0.000	0.000	0.000	0.000
162	3	162	SER	0	-0.006	-0.025	58.294	0.000	0.000	0.000	0.000	0.000	0.000
163	3	163	PRO	0	0.001	0.011	58.287	0.000	0.000	0.000	0.000	0.000	0.000
164	3	164	ALA	0	0.029	0.029	54.055	0.000	0.000	0.000	0.000	0.000	0.000
165	3	165	ASP	-1	-0.857	-0.919	51.104	0.001	0.001	0.000	0.000	0.000	0.000
166	3	166	PHE	0	-0.035	-0.030	48.447	-0.001	-0.001	0.000	0.000	0.000	0.000
167	3	167	MET	0	-0.017	0.031	52.959	0.001	0.001	0.000	0.000	0.000	0.000
168	3	168	ALA	0	0.001	-0.013	53.537	-0.001	-0.001	0.000	0.000	0.000	0.000
169	3	169	VAL	0	-0.057	-0.007	52.425	0.000	0.000	0.000	0.000	0.000	0.000
170	3	170	TYR	0	-0.043	-0.044	51.832	0.000	0.000	0.000	0.000	0.000	0.000
171	3	171	SER	0	-0.022	-0.011	55.774	0.001	0.001	0.000	0.000	0.000	0.000
172	3	172	ALA	0	-0.019	-0.014	58.509	0.000	0.000	0.000	0.000	0.000	0.000
173	3	173	GLU	-1	-0.926	-0.952	60.494	0.001	0.001	0.000	0.000	0.000	0.000
174	3	174	ALA	0	-0.025	-0.010	61.687	0.000	0.000	0.000	0.000	0.000	0.000
175	3	175	THR	0	0.042	0.017	57.580	0.001	0.001	0.000	0.000	0.000	0.000
176	3	176	VAL	0	-0.016	-0.025	58.197	0.000	0.000	0.000	0.000	0.000	0.000
177	3	177	VAL	0	-0.011	-0.012	54.804	0.000	0.000	0.000	0.000	0.000	0.000
178	3	178	ASN	0	0.000	0.002	57.107	0.000	0.000	0.000	0.000	0.000	0.000
179	3	179	VAL	0	0.049	0.025	59.434	-0.001	-0.001	0.000	0.000	0.000	0.000
180	3	180	SER	0	0.008	0.000	61.849	0.000	0.000	0.000	0.000	0.000	0.000
181	3	181	GLY	0	-0.039	-0.003	63.603	0.000	0.000	0.000	0.000	0.000	0.000
182	3	182	TRP	0	0.020	0.001	67.378	0.000	0.000	0.000	0.000	0.000	0.000
183	3	183	LEU	0	-0.026	0.005	68.849	0.000	0.000	0.000	0.000	0.000	0.000
184	3	184	GLN	0	0.008	0.011	70.756	0.000	0.000	0.000	0.000	0.000	0.000
185	3	185	VAL	0	-0.008	-0.002	74.487	0.000	0.000	0.000	0.000	0.000	0.000
186	3	186	TYR	0	0.014	-0.009	76.995	0.000	0.000	0.000	0.000	0.000	0.000
187	3	187	ALA	0	0.012	0.004	80.715	0.000	0.000	0.000	0.000	0.000	0.000
188	3	188	LEU	0	-0.052	-0.038	83.733	0.000	0.000	0.000	0.000	0.000	0.000
189	3	189	THR	0	-0.022	-0.019	85.482	0.000	0.000	0.000	0.000	0.000	0.000
190	3	190	ALA	0	-0.016	0.006	86.940	0.000	0.000	0.000	0.000	0.000	0.000
191	3	191	LEU	0	-0.051	-0.025	86.466	0.000	0.000	0.000	0.000	0.000	0.000
192	3	192	THR	0	0.012	0.011	88.895	0.000	0.000	0.000	0.000	0.000	0.000
193	3	193	SER	0	-0.015	-0.043	90.811	0.000	0.000	0.000	0.000	0.000	0.000
194	3	194	THR	0	0.006	0.007	92.995	0.000	0.000	0.000	0.000	0.000	0.000
195	3	195	ASP	-1	-0.825	-0.924	95.128	-0.003	-0.003	0.000	0.000	0.000	0.000
196	3	196	ILE	0	-0.053	-0.021	93.554	0.000	0.000	0.000	0.000	0.000	0.000
197	3	197	ALA	0	-0.005	0.004	94.624	0.000	0.000	0.000	0.000	0.000	0.000
198	3	198	VAL	0	-0.050	-0.006	92.495	0.000	0.000	0.000	0.000	0.000	0.000
199	3	199	ASN	0	-0.054	-0.031	88.970	0.000	0.000	0.000	0.000	0.000	0.000
200	3	200	SER	0	0.010	0.018	90.535	0.000	0.000	0.000	0.000	0.000	0.000
201	3	201	LYS	1	0.918	0.946	84.983	0.004	0.004	0.000	0.000	0.000	0.000
202	3	202	GLY	0	0.002	0.009	84.327	0.000	0.000	0.000	0.000	0.000	0.000
203	3	203	ARG	1	0.880	0.950	79.180	0.005	0.005	0.000	0.000	0.000	0.000
204	3	204	VAL	0	0.044	0.034	75.927	0.000	0.000	0.000	0.000	0.000	0.000
205	3	205	LEU	0	-0.025	-0.007	72.993	0.000	0.000	0.000	0.000	0.000	0.000
206	3	206	VAL	0	0.021	0.008	69.995	0.000	0.000	0.000	0.000	0.000	0.000
207	3	207	ALA	0	0.007	0.003	67.259	0.000	0.000	0.000	0.000	0.000	0.000
208	3	208	VAL	0	0.010	0.007	63.268	0.000	0.000	0.000	0.000	0.000	0.000
209	3	209	SER	0	-0.007	-0.012	61.573	0.000	0.000	0.000	0.000	0.000	0.000
210	3	210	ALA	0	-0.020	0.001	57.064	0.001	0.001	0.000	0.000	0.000	0.000
211	3	211	GLY	0	0.014	0.011	59.112	0.000	0.000	0.000	0.000	0.000	0.000
212	3	212	PRO	0	-0.031	-0.035	57.823	0.000	0.000	0.000	0.000	0.000	0.000
213	3	213	ASP	-1	-0.842	-0.912	55.568	-0.004	-0.004	0.000	0.000	0.000	0.000
214	3	214	PHE	0	-0.041	-0.005	54.856	0.000	0.000	0.000	0.000	0.000	0.000
215	3	215	SER	0	-0.035	-0.028	49.386	-0.001	-0.001	0.000	0.000	0.000	0.000
216	3	216	LEU	0	0.022	0.018	49.616	0.001	0.001	0.000	0.000	0.000	0.000
217	3	217	ARG	1	0.876	0.945	44.607	0.001	0.001	0.000	0.000	0.000	0.000
218	3	218	HIS	0	-0.008	-0.021	43.290	0.000	0.000	0.000	0.000	0.000	0.000
219	3	219	PRO	0	0.019	0.014	42.007	0.001	0.001	0.000	0.000	0.000	0.000
220	3	220	VAL	0	-0.025	-0.024	43.823	0.001	0.001	0.000	0.000	0.000	0.000
221	3	221	ASP	-1	-0.899	-0.936	43.141	-0.013	-0.013	0.000	0.000	0.000	0.000
222	3	222	LEU	0	-0.038	-0.034	46.361	0.001	0.001	0.000	0.000	0.000	0.000
223	3	223	PRO	0	-0.014	0.012	49.557	0.000	0.000	0.000	0.000	0.000	0.000
224	3	224	ASP	-1	-0.890	-0.942	51.612	-0.006	-0.006	0.000	0.000	0.000	0.000
225	3	225	LYS	1	0.887	0.941	54.322	0.008	0.008	0.000	0.000	0.000	0.000
226	3	226	GLN	0	0.008	0.004	57.226	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(3:1:ALA)