FMO DATABASE

FMODB ID: 4JR4N

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	OptHSide
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	-2250360.286988
FMO2-HF: Nuclear repulsion	2165424.634725
FMO2-HF: Total energy	-84935.652263
FMO2-MP2: Total energy	-85184.332944

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.
-0.064	0.923	-0.008	-0.441	-0.538	0.002

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 : 0.013 / 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	3	3	ILE	0	0.031	-0.001	3.811	-0.809	0.178	-0.008	-0.441	-0.538	0.002
4	3	4	ARG	1	0.923	0.966	6.137	0.920	0.920	0.000	0.000	0.000	0.000
5	3	5	VAL	0	0.037	0.019	8.307	-0.017	-0.017	0.000	0.000	0.000	0.000
6	3	6	VAL	0	-0.016	-0.014	11.689	0.076	0.076	0.000	0.000	0.000	0.000
7	3	7	SER	0	0.001	0.011	15.175	-0.011	-0.011	0.000	0.000	0.000	0.000
8	3	8	VAL	0	0.014	0.015	17.995	0.017	0.017	0.000	0.000	0.000	0.000
9	3	9	PRO	0	0.029	0.012	21.155	0.009	0.009	0.000	0.000	0.000	0.000
10	3	10	GLU	-1	-0.940	-0.966	24.272	-0.095	-0.095	0.000	0.000	0.000	0.000
11	3	11	SER	0	-0.038	-0.044	20.540	-0.005	-0.005	0.000	0.000	0.000	0.000
12	3	12	ASP	-1	-0.919	-0.950	23.047	-0.064	-0.064	0.000	0.000	0.000	0.000
13	3	13	SER	0	-0.103	-0.042	25.080	0.008	0.008	0.000	0.000	0.000	0.000
14	3	14	PHE	0	0.026	-0.002	27.683	-0.004	-0.004	0.000	0.000	0.000	0.000
15	3	15	MET	0	-0.052	-0.030	27.995	-0.008	-0.008	0.000	0.000	0.000	0.000
16	3	16	SER	0	0.049	0.023	31.145	-0.005	-0.005	0.000	0.000	0.000	0.000
17	3	17	SER	0	-0.026	-0.005	33.839	-0.001	-0.001	0.000	0.000	0.000	0.000
18	3	18	VAL	0	0.033	0.027	27.743	-0.003	-0.003	0.000	0.000	0.000	0.000
19	3	19	PRO	0	-0.048	-0.027	28.572	0.002	0.002	0.000	0.000	0.000	0.000
20	3	20	ASP	-1	-0.853	-0.920	23.775	-0.154	-0.154	0.000	0.000	0.000	0.000
21	3	21	ASN	0	-0.137	-0.067	25.038	0.015	0.015	0.000	0.000	0.000	0.000
22	3	22	SER	0	0.031	0.016	25.488	-0.004	-0.004	0.000	0.000	0.000	0.000
23	3	23	THR	0	0.022	0.005	22.762	-0.006	-0.006	0.000	0.000	0.000	0.000
24	3	24	PRO	0	-0.026	-0.007	24.026	0.011	0.011	0.000	0.000	0.000	0.000
25	3	25	LEU	0	0.023	-0.004	25.299	0.000	0.000	0.000	0.000	0.000	0.000
26	3	26	TYR	0	-0.033	-0.008	27.946	0.005	0.005	0.000	0.000	0.000	0.000
27	3	27	PRO	0	-0.003	-0.020	27.069	-0.001	-0.001	0.000	0.000	0.000	0.000
28	3	28	LYS	1	0.945	0.964	28.139	0.058	0.058	0.000	0.000	0.000	0.000
29	3	29	VAL	0	0.054	0.053	32.067	0.003	0.003	0.000	0.000	0.000	0.000
30	3	30	VAL	0	-0.004	0.003	35.460	-0.003	-0.003	0.000	0.000	0.000	0.000
31	3	31	VAL	0	0.002	-0.006	37.806	0.003	0.003	0.000	0.000	0.000	0.000
32	3	32	PRO	0	0.001	0.004	40.511	-0.001	-0.001	0.000	0.000	0.000	0.000
33	3	33	PRO	0	0.001	0.002	44.197	-0.001	-0.001	0.000	0.000	0.000	0.000
34	3	34	ARG	1	0.948	0.968	40.932	0.043	0.043	0.000	0.000	0.000	0.000
35	3	35	GLN	0	0.025	0.009	47.400	-0.002	-0.002	0.000	0.000	0.000	0.000
36	3	36	VAL	0	-0.041	-0.027	49.782	-0.001	-0.001	0.000	0.000	0.000	0.000
37	3	37	PRO	0	0.026	0.008	51.739	-0.001	-0.001	0.000	0.000	0.000	0.000
38	3	38	GLY	0	0.027	0.020	53.790	0.000	0.000	0.000	0.000	0.000	0.000
39	3	39	ARG	1	0.976	1.004	43.309	0.044	0.044	0.000	0.000	0.000	0.000
40	3	40	PHE	0	0.017	0.010	49.466	0.000	0.000	0.000	0.000	0.000	0.000
41	3	41	THR	0	-0.017	-0.024	45.134	-0.001	-0.001	0.000	0.000	0.000	0.000
42	3	42	ASN	0	0.023	0.012	45.786	-0.001	-0.001	0.000	0.000	0.000	0.000
43	3	43	PHE	0	0.060	0.025	46.507	0.001	0.001	0.000	0.000	0.000	0.000
44	3	44	ILE	0	0.028	0.016	50.062	0.002	0.002	0.000	0.000	0.000	0.000
45	3	45	ASP	-1	-0.891	-0.950	50.580	-0.037	-0.037	0.000	0.000	0.000	0.000
46	3	46	VAL	0	-0.038	-0.015	52.868	0.001	0.001	0.000	0.000	0.000	0.000
47	3	47	ALA	0	0.004	0.010	54.684	0.001	0.001	0.000	0.000	0.000	0.000
48	3	48	LYS	1	0.867	0.949	53.103	0.036	0.036	0.000	0.000	0.000	0.000
49	3	49	GLN	0	-0.072	-0.024	55.078	0.001	0.001	0.000	0.000	0.000	0.000
50	3	50	THR	0	-0.002	-0.007	58.392	0.001	0.001	0.000	0.000	0.000	0.000
51	3	51	TYR	0	-0.018	0.020	61.021	0.000	0.000	0.000	0.000	0.000	0.000
52	3	52	SER	0	-0.047	-0.013	62.240	0.000	0.000	0.000	0.000	0.000	0.000
53	3	53	PHE	0	0.002	-0.006	64.562	0.000	0.000	0.000	0.000	0.000	0.000
54	3	54	CYS	0	-0.016	-0.009	66.772	0.000	0.000	0.000	0.000	0.000	0.000
55	3	55	SER	0	-0.036	-0.019	67.842	0.001	0.001	0.000	0.000	0.000	0.000
56	3	56	ILE	0	0.054	0.026	69.574	0.000	0.000	0.000	0.000	0.000	0.000
57	3	57	SER	0	-0.017	-0.013	72.799	0.001	0.001	0.000	0.000	0.000	0.000
58	3	58	GLY	0	0.010	0.004	71.591	0.001	0.001	0.000	0.000	0.000	0.000
59	3	59	LYS	1	0.891	0.959	72.659	0.013	0.013	0.000	0.000	0.000	0.000
60	3	60	PRO	0	0.012	0.021	70.878	0.000	0.000	0.000	0.000	0.000	0.000
61	3	61	TYR	0	-0.006	-0.024	72.389	0.000	0.000	0.000	0.000	0.000	0.000
62	3	62	PHE	0	0.042	0.034	75.222	0.000	0.000	0.000	0.000	0.000	0.000
63	3	63	GLU	-1	-0.793	-0.892	77.769	-0.012	-0.012	0.000	0.000	0.000	0.000
64	3	64	VAL	0	0.065	0.049	81.569	0.000	0.000	0.000	0.000	0.000	0.000
65	3	65	THR	0	0.007	-0.013	84.297	0.000	0.000	0.000	0.000	0.000	0.000
66	3	66	ASN	0	0.026	0.024	87.851	0.000	0.000	0.000	0.000	0.000	0.000
67	3	67	THR	0	-0.051	-0.034	90.020	0.000	0.000	0.000	0.000	0.000	0.000
68	3	68	SER	0	-0.044	-0.047	86.081	0.000	0.000	0.000	0.000	0.000	0.000
69	3	69	GLY	0	0.004	0.010	87.770	0.000	0.000	0.000	0.000	0.000	0.000
70	3	70	ASP	-1	-0.846	-0.921	85.524	-0.013	-0.013	0.000	0.000	0.000	0.000
71	3	71	GLU	-1	-0.834	-0.901	83.104	-0.013	-0.013	0.000	0.000	0.000	0.000
72	3	72	PRO	0	-0.033	-0.005	77.936	0.000	0.000	0.000	0.000	0.000	0.000
73	3	73	LEU	0	-0.044	-0.031	79.671	0.000	0.000	0.000	0.000	0.000	0.000
74	3	74	PHE	0	-0.053	-0.033	70.021	0.000	0.000	0.000	0.000	0.000	0.000
75	3	75	GLN	0	0.068	0.030	72.975	0.000	0.000	0.000	0.000	0.000	0.000
76	3	76	MET	0	-0.011	0.015	66.771	0.000	0.000	0.000	0.000	0.000	0.000
77	3	77	ASP	-1	-0.844	-0.930	66.270	-0.019	-0.019	0.000	0.000	0.000	0.000
78	3	78	VAL	0	-0.058	-0.031	62.854	0.000	0.000	0.000	0.000	0.000	0.000
79	3	79	SER	0	0.052	0.006	60.548	-0.001	-0.001	0.000	0.000	0.000	0.000
80	3	80	LEU	0	-0.010	-0.004	57.048	0.001	0.001	0.000	0.000	0.000	0.000
81	3	81	SER	0	-0.015	-0.005	58.695	0.000	0.000	0.000	0.000	0.000	0.000
82	3	82	ALA	0	0.000	0.020	60.891	0.001	0.001	0.000	0.000	0.000	0.000
83	3	83	ALA	0	0.065	0.030	64.171	0.000	0.000	0.000	0.000	0.000	0.000
84	3	84	GLU	-1	-0.862	-0.942	66.566	-0.018	-0.018	0.000	0.000	0.000	0.000
85	3	85	LEU	0	-0.022	-0.005	62.088	0.000	0.000	0.000	0.000	0.000	0.000
86	3	86	HIS	0	0.020	0.012	62.491	-0.001	-0.001	0.000	0.000	0.000	0.000
87	3	87	GLY	0	-0.032	-0.017	62.214	0.000	0.000	0.000	0.000	0.000	0.000
88	3	88	THR	0	-0.060	-0.030	61.816	-0.001	-0.001	0.000	0.000	0.000	0.000
89	3	89	TYR	0	0.074	0.024	53.970	-0.001	-0.001	0.000	0.000	0.000	0.000
90	3	90	VAL	0	0.032	0.010	57.060	-0.001	-0.001	0.000	0.000	0.000	0.000
91	3	91	ALA	0	0.027	0.040	56.716	-0.001	-0.001	0.000	0.000	0.000	0.000
92	3	92	SER	0	0.021	-0.008	56.743	0.000	0.000	0.000	0.000	0.000	0.000
93	3	93	LEU	0	-0.078	-0.019	50.776	-0.001	-0.001	0.000	0.000	0.000	0.000
94	3	94	SER	0	0.040	-0.028	52.113	-0.002	-0.002	0.000	0.000	0.000	0.000
95	3	95	SER	0	-0.046	0.012	52.295	-0.001	-0.001	0.000	0.000	0.000	0.000
96	3	96	PHE	0	0.017	0.020	48.113	0.000	0.000	0.000	0.000	0.000	0.000
97	3	97	PHE	0	-0.055	-0.033	45.545	-0.003	-0.003	0.000	0.000	0.000	0.000
98	3	98	ALA	0	0.054	0.037	47.654	0.002	0.002	0.000	0.000	0.000	0.000
99	3	99	GLN	0	-0.035	-0.021	48.262	0.000	0.000	0.000	0.000	0.000	0.000
100	3	100	TYR	0	0.043	0.024	50.650	-0.001	-0.001	0.000	0.000	0.000	0.000
101	3	101	ARG	1	0.809	0.878	51.890	0.038	0.038	0.000	0.000	0.000	0.000
102	3	102	GLY	0	0.011	0.022	54.386	0.000	0.000	0.000	0.000	0.000	0.000
103	3	103	SER	0	-0.041	-0.042	57.218	0.001	0.001	0.000	0.000	0.000	0.000
104	3	104	LEU	0	0.010	0.011	59.625	-0.001	-0.001	0.000	0.000	0.000	0.000
105	3	105	ASN	0	0.011	0.015	62.299	0.001	0.001	0.000	0.000	0.000	0.000
106	3	106	PHE	0	0.040	0.007	64.884	0.000	0.000	0.000	0.000	0.000	0.000
107	3	107	ASN	0	-0.075	-0.033	67.572	0.001	0.001	0.000	0.000	0.000	0.000
108	3	108	PHE	0	0.042	0.023	70.431	0.000	0.000	0.000	0.000	0.000	0.000
109	3	109	ILE	0	0.026	0.005	71.638	0.000	0.000	0.000	0.000	0.000	0.000
110	3	110	PHE	0	0.002	0.009	75.709	0.000	0.000	0.000	0.000	0.000	0.000
111	3	111	THR	0	-0.077	-0.048	77.544	0.000	0.000	0.000	0.000	0.000	0.000
112	3	112	GLY	0	0.005	0.005	80.483	0.000	0.000	0.000	0.000	0.000	0.000
113	3	113	ALA	0	0.001	-0.008	84.101	0.000	0.000	0.000	0.000	0.000	0.000
114	3	114	ALA	0	0.052	0.011	86.553	0.000	0.000	0.000	0.000	0.000	0.000
115	3	115	ALA	0	-0.032	0.000	87.600	0.000	0.000	0.000	0.000	0.000	0.000
116	3	116	THR	0	-0.075	-0.042	86.553	0.000	0.000	0.000	0.000	0.000	0.000
117	3	117	LYS	1	0.838	0.920	86.758	0.013	0.013	0.000	0.000	0.000	0.000
118	3	118	ALA	0	0.029	0.012	84.819	0.000	0.000	0.000	0.000	0.000	0.000
119	3	119	LYS	1	0.865	0.931	83.916	0.013	0.013	0.000	0.000	0.000	0.000
120	3	120	PHE	0	0.019	0.010	79.674	0.000	0.000	0.000	0.000	0.000	0.000
121	3	121	LEU	0	0.007	0.026	78.520	0.000	0.000	0.000	0.000	0.000	0.000
122	3	122	VAL	0	-0.013	-0.007	73.395	0.000	0.000	0.000	0.000	0.000	0.000
123	3	123	ALA	0	0.032	0.006	74.630	0.000	0.000	0.000	0.000	0.000	0.000
124	3	124	PHE	0	0.014	0.005	66.210	0.000	0.000	0.000	0.000	0.000	0.000
125	3	125	VAL	0	-0.012	-0.009	71.314	0.000	0.000	0.000	0.000	0.000	0.000
126	3	126	PRO	0	0.025	0.019	68.411	0.000	0.000	0.000	0.000	0.000	0.000
127	3	127	PRO	0	0.026	-0.001	65.309	0.001	0.001	0.000	0.000	0.000	0.000
128	3	128	HIS	0	0.001	0.006	68.440	0.000	0.000	0.000	0.000	0.000	0.000
129	3	129	SER	0	-0.057	-0.059	71.608	0.000	0.000	0.000	0.000	0.000	0.000
130	3	130	ALA	0	-0.017	-0.039	73.450	0.000	0.000	0.000	0.000	0.000	0.000
131	3	131	ALA	0	0.049	0.088	73.614	0.000	0.000	0.000	0.000	0.000	0.000
132	3	132	PRO	0	-0.056	-0.022	75.304	0.000	0.000	0.000	0.000	0.000	0.000
133	3	133	LYS	1	0.883	0.926	78.515	0.014	0.014	0.000	0.000	0.000	0.000
134	3	134	THR	0	0.009	0.008	81.232	0.000	0.000	0.000	0.000	0.000	0.000
135	3	135	ARG	1	0.810	0.870	81.639	0.013	0.013	0.000	0.000	0.000	0.000
136	3	136	ASP	-1	-0.863	-0.924	82.324	-0.013	-0.013	0.000	0.000	0.000	0.000
137	3	137	GLU	-1	-0.795	-0.880	80.768	-0.014	-0.014	0.000	0.000	0.000	0.000
138	3	138	ALA	0	0.008	-0.003	77.622	0.000	0.000	0.000	0.000	0.000	0.000
139	3	139	MET	0	-0.056	-0.014	78.024	0.000	0.000	0.000	0.000	0.000	0.000
140	3	140	ALA	0	-0.005	0.000	79.098	0.000	0.000	0.000	0.000	0.000	0.000
141	3	141	CYS	0	-0.077	-0.027	74.078	0.000	0.000	0.000	0.000	0.000	0.000
142	3	142	ILE	0	0.023	0.020	69.862	0.000	0.000	0.000	0.000	0.000	0.000
143	3	143	HIS	0	-0.020	-0.025	73.888	0.000	0.000	0.000	0.000	0.000	0.000
144	3	144	ALA	0	-0.011	0.007	75.034	0.000	0.000	0.000	0.000	0.000	0.000
145	3	145	VAL	0	0.018	0.004	77.020	0.000	0.000	0.000	0.000	0.000	0.000
146	3	146	TRP	0	-0.013	-0.010	77.551	0.000	0.000	0.000	0.000	0.000	0.000
147	3	147	ASP	-1	-0.773	-0.872	80.046	-0.013	-0.013	0.000	0.000	0.000	0.000
148	3	148	VAL	0	0.072	0.033	81.279	0.000	0.000	0.000	0.000	0.000	0.000
149	3	149	GLY	0	-0.045	-0.038	83.003	0.000	0.000	0.000	0.000	0.000	0.000
150	3	150	LEU	0	-0.009	0.020	82.126	0.000	0.000	0.000	0.000	0.000	0.000
151	3	151	ASN	0	0.007	-0.015	78.145	0.000	0.000	0.000	0.000	0.000	0.000
152	3	152	SER	0	0.007	0.003	79.271	0.000	0.000	0.000	0.000	0.000	0.000
153	3	153	ALA	0	0.007	0.010	74.049	0.000	0.000	0.000	0.000	0.000	0.000
154	3	154	PHE	0	0.001	0.004	74.199	0.000	0.000	0.000	0.000	0.000	0.000
155	3	155	SER	0	0.020	0.002	68.221	0.000	0.000	0.000	0.000	0.000	0.000
156	3	156	PHE	0	0.005	0.000	69.564	0.000	0.000	0.000	0.000	0.000	0.000
157	3	157	ASN	0	-0.030	-0.034	63.031	0.000	0.000	0.000	0.000	0.000	0.000
158	3	158	VAL	0	0.005	0.012	64.515	0.000	0.000	0.000	0.000	0.000	0.000
159	3	159	PRO	0	0.018	0.004	63.544	-0.001	-0.001	0.000	0.000	0.000	0.000
160	3	160	TYR	0	-0.010	-0.018	55.912	0.000	0.000	0.000	0.000	0.000	0.000
161	3	161	SER	0	-0.063	-0.046	61.100	0.000	0.000	0.000	0.000	0.000	0.000
162	3	162	SER	0	0.001	-0.042	58.319	0.001	0.001	0.000	0.000	0.000	0.000
163	3	163	PRO	0	0.002	0.011	58.316	-0.001	-0.001	0.000	0.000	0.000	0.000
164	3	164	ALA	0	0.020	0.025	54.139	-0.001	-0.001	0.000	0.000	0.000	0.000
165	3	165	ASP	-1	-0.822	-0.884	51.208	-0.038	-0.038	0.000	0.000	0.000	0.000
166	3	166	PHE	0	-0.037	-0.025	48.533	-0.001	-0.001	0.000	0.000	0.000	0.000
167	3	167	MET	0	0.004	0.070	52.997	0.000	0.000	0.000	0.000	0.000	0.000
168	3	168	ALA	0	0.002	-0.012	53.575	-0.001	-0.001	0.000	0.000	0.000	0.000
169	3	169	VAL	0	-0.049	-0.010	52.546	0.001	0.001	0.000	0.000	0.000	0.000
170	3	170	TYR	0	-0.040	-0.041	51.694	0.002	0.002	0.000	0.000	0.000	0.000
171	3	171	SER	0	-0.044	-0.030	55.814	0.000	0.000	0.000	0.000	0.000	0.000
172	3	172	ALA	0	-0.010	-0.008	58.521	0.000	0.000	0.000	0.000	0.000	0.000
173	3	173	GLU	-1	-0.927	-0.952	60.535	-0.018	-0.018	0.000	0.000	0.000	0.000
174	3	174	ALA	0	-0.032	-0.013	61.730	-0.001	-0.001	0.000	0.000	0.000	0.000
175	3	175	THR	0	0.071	0.022	57.613	0.000	0.000	0.000	0.000	0.000	0.000
176	3	176	VAL	0	-0.025	-0.023	58.254	0.000	0.000	0.000	0.000	0.000	0.000
177	3	177	VAL	0	-0.003	-0.014	54.681	0.000	0.000	0.000	0.000	0.000	0.000
178	3	178	ASN	0	-0.009	0.003	57.148	0.000	0.000	0.000	0.000	0.000	0.000
179	3	179	VAL	0	0.036	0.023	59.475	0.000	0.000	0.000	0.000	0.000	0.000
180	3	180	SER	0	0.012	-0.003	61.761	-0.001	-0.001	0.000	0.000	0.000	0.000
181	3	181	GLY	0	-0.008	0.010	63.642	0.000	0.000	0.000	0.000	0.000	0.000
182	3	182	TRP	0	-0.028	-0.019	67.417	0.000	0.000	0.000	0.000	0.000	0.000
183	3	183	LEU	0	-0.038	0.003	68.822	0.000	0.000	0.000	0.000	0.000	0.000
184	3	184	GLN	0	0.016	-0.002	70.792	0.000	0.000	0.000	0.000	0.000	0.000
185	3	185	VAL	0	-0.013	-0.010	74.512	0.000	0.000	0.000	0.000	0.000	0.000
186	3	186	TYR	0	0.016	-0.002	77.030	0.000	0.000	0.000	0.000	0.000	0.000
187	3	187	ALA	0	0.008	0.005	80.750	0.000	0.000	0.000	0.000	0.000	0.000
188	3	188	LEU	0	-0.048	-0.034	83.569	0.000	0.000	0.000	0.000	0.000	0.000
189	3	189	THR	0	-0.003	-0.014	85.516	0.000	0.000	0.000	0.000	0.000	0.000
190	3	190	ALA	0	-0.025	0.002	86.973	0.000	0.000	0.000	0.000	0.000	0.000
191	3	191	LEU	0	-0.054	-0.025	86.579	0.000	0.000	0.000	0.000	0.000	0.000
192	3	192	THR	0	0.015	0.009	88.927	0.000	0.000	0.000	0.000	0.000	0.000
193	3	193	SER	0	0.015	-0.017	90.841	0.000	0.000	0.000	0.000	0.000	0.000
194	3	194	THR	0	0.001	0.003	93.053	0.000	0.000	0.000	0.000	0.000	0.000
195	3	195	ASP	-1	-0.818	-0.919	95.252	-0.009	-0.009	0.000	0.000	0.000	0.000
196	3	196	ILE	0	-0.056	-0.024	93.460	0.000	0.000	0.000	0.000	0.000	0.000
197	3	197	ALA	0	-0.009	0.002	94.741	0.000	0.000	0.000	0.000	0.000	0.000
198	3	198	VAL	0	-0.054	-0.009	92.593	0.000	0.000	0.000	0.000	0.000	0.000
199	3	199	ASN	0	-0.070	-0.037	89.207	0.000	0.000	0.000	0.000	0.000	0.000
200	3	200	SER	0	0.034	0.025	90.633	0.000	0.000	0.000	0.000	0.000	0.000
201	3	201	LYS	1	0.858	0.892	85.054	0.011	0.011	0.000	0.000	0.000	0.000
202	3	202	GLY	0	0.015	0.013	84.416	0.000	0.000	0.000	0.000	0.000	0.000
203	3	203	ARG	1	0.816	0.910	79.172	0.013	0.013	0.000	0.000	0.000	0.000
204	3	204	VAL	0	0.036	0.030	75.850	0.000	0.000	0.000	0.000	0.000	0.000
205	3	205	LEU	0	-0.014	-0.007	73.157	0.000	0.000	0.000	0.000	0.000	0.000
206	3	206	VAL	0	0.017	0.007	69.880	0.000	0.000	0.000	0.000	0.000	0.000
207	3	207	ALA	0	0.002	0.005	67.389	0.000	0.000	0.000	0.000	0.000	0.000
208	3	208	VAL	0	-0.002	-0.002	63.165	0.000	0.000	0.000	0.000	0.000	0.000
209	3	209	SER	0	-0.001	-0.014	61.588	0.000	0.000	0.000	0.000	0.000	0.000
210	3	210	ALA	0	-0.013	0.004	57.029	0.000	0.000	0.000	0.000	0.000	0.000
211	3	211	GLY	0	0.022	0.012	59.142	0.000	0.000	0.000	0.000	0.000	0.000
212	3	212	PRO	0	-0.023	-0.034	57.853	-0.001	-0.001	0.000	0.000	0.000	0.000
213	3	213	ASP	-1	-0.826	-0.900	55.629	-0.032	-0.032	0.000	0.000	0.000	0.000
214	3	214	PHE	0	-0.029	-0.002	54.888	-0.001	-0.001	0.000	0.000	0.000	0.000
215	3	215	SER	0	-0.034	-0.032	49.376	-0.001	-0.001	0.000	0.000	0.000	0.000
216	3	216	LEU	0	0.037	0.025	49.616	0.001	0.001	0.000	0.000	0.000	0.000
217	3	217	ARG	1	0.850	0.933	45.316	0.043	0.043	0.000	0.000	0.000	0.000
218	3	218	HIS	0	0.010	-0.018	43.473	0.001	0.001	0.000	0.000	0.000	0.000
219	3	219	PRO	0	0.027	0.021	41.942	0.002	0.002	0.000	0.000	0.000	0.000
220	3	220	VAL	0	-0.018	-0.023	43.860	-0.001	-0.001	0.000	0.000	0.000	0.000
221	3	221	ASP	-1	-0.914	-0.941	43.143	-0.038	-0.038	0.000	0.000	0.000	0.000
222	3	222	LEU	0	-0.041	-0.034	46.398	0.001	0.001	0.000	0.000	0.000	0.000
223	3	223	PRO	0	-0.001	0.018	49.559	0.000	0.000	0.000	0.000	0.000	0.000
224	3	224	ASP	-1	-0.908	-0.954	51.624	-0.020	-0.020	0.000	0.000	0.000	0.000
225	3	225	LYS	1	0.902	0.945	54.322	0.018	0.018	0.000	0.000	0.000	0.000
226	3	226	GLN	0	0.002	0.005	57.242	0.001	0.001	0.000	0.000	0.000	0.000

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