FMO DATABASE

FMODB ID: K9GR3

Calculation Name: 5N9J-Y-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N9J

Chain ID: Y

ChEMBL ID:

UniProt ID: P87310

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptAll
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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2070878.891026
FMO2-HF: Nuclear repulsion	1996571.809379
FMO2-HF: Total energy	-74307.081646
FMO2-MP2: Total energy	-74526.33394

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(Y:2:PRO)

Summations of interaction energy for fragment #1(Y:2:PRO)

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.
-22.244	-5.318	11.059	-11.125	-16.863	-0.074

Interaction energy analysis for fragmet #1(Y:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.039

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	Y	4	HIS	0	0.009	-0.018	2.191	-1.171	2.378	1.544	-2.184	-2.910	0.005
4	Y	5	GLY	0	0.009	0.016	5.334	-0.030	0.025	-0.001	-0.004	-0.049	0.000
5	Y	6	VAL	0	-0.030	-0.013	8.797	0.072	0.072	0.000	0.000	0.000	0.000
6	Y	7	ILE	0	0.027	0.017	11.456	-0.005	-0.005	0.000	0.000	0.000	0.000
7	Y	8	TYR	0	-0.016	-0.015	14.837	0.026	0.026	0.000	0.000	0.000	0.000
8	Y	9	TYR	0	0.055	0.017	18.086	-0.008	-0.008	0.000	0.000	0.000	0.000
9	Y	10	SER	0	0.015	0.002	21.646	0.007	0.007	0.000	0.000	0.000	0.000
10	Y	11	SER	0	0.033	0.017	25.037	0.005	0.005	0.000	0.000	0.000	0.000
11	Y	12	PRO	0	0.034	0.014	26.935	0.001	0.001	0.000	0.000	0.000	0.000
12	Y	13	SER	0	0.026	0.007	28.443	0.003	0.003	0.000	0.000	0.000	0.000
13	Y	14	MET	0	0.030	0.014	21.254	0.006	0.006	0.000	0.000	0.000	0.000
14	Y	15	ALA	0	-0.006	0.010	24.531	0.003	0.003	0.000	0.000	0.000	0.000
15	Y	16	THR	0	-0.046	-0.036	26.281	0.007	0.007	0.000	0.000	0.000	0.000
16	Y	17	PHE	0	0.010	0.010	20.912	0.004	0.004	0.000	0.000	0.000	0.000
17	Y	18	LEU	0	-0.002	0.016	20.038	0.001	0.001	0.000	0.000	0.000	0.000
18	Y	19	SER	0	-0.019	-0.021	22.184	0.002	0.002	0.000	0.000	0.000	0.000
19	Y	20	PRO	0	0.035	0.014	23.912	0.000	0.000	0.000	0.000	0.000	0.000
20	Y	21	ALA	0	0.002	0.009	20.532	-0.002	-0.002	0.000	0.000	0.000	0.000
21	Y	22	GLN	0	0.041	0.027	18.619	0.007	0.007	0.000	0.000	0.000	0.000
22	Y	23	ASP	-1	-0.827	-0.900	20.667	-0.011	-0.011	0.000	0.000	0.000	0.000
23	Y	24	ASN	0	-0.037	-0.025	22.126	0.007	0.007	0.000	0.000	0.000	0.000
24	Y	25	LEU	0	-0.011	0.015	15.069	-0.001	-0.001	0.000	0.000	0.000	0.000
25	Y	26	VAL	0	-0.002	-0.007	19.303	0.001	0.001	0.000	0.000	0.000	0.000
26	Y	27	ARG	1	0.909	0.957	20.676	0.024	0.024	0.000	0.000	0.000	0.000
27	Y	28	THR	0	-0.083	-0.060	22.300	-0.001	-0.001	0.000	0.000	0.000	0.000
28	Y	29	TYR	0	0.020	-0.003	17.219	-0.007	-0.007	0.000	0.000	0.000	0.000
29	Y	30	PHE	0	-0.023	-0.004	17.562	-0.001	-0.001	0.000	0.000	0.000	0.000
30	Y	31	ALA	0	-0.016	0.009	15.947	0.009	0.009	0.000	0.000	0.000	0.000
31	Y	32	GLN	0	0.020	0.014	13.877	0.014	0.014	0.000	0.000	0.000	0.000
32	Y	33	HIS	0	0.061	0.037	15.524	-0.007	-0.007	0.000	0.000	0.000	0.000
33	Y	34	LEU	0	-0.023	-0.006	11.353	0.017	0.017	0.000	0.000	0.000	0.000
34	Y	35	LYS	1	0.891	0.942	9.492	-0.368	-0.368	0.000	0.000	0.000	0.000
35	Y	36	LYS	1	0.922	0.937	15.309	-0.047	-0.047	0.000	0.000	0.000	0.000
36	Y	37	TRP	0	-0.040	-0.020	13.434	0.019	0.019	0.000	0.000	0.000	0.000
37	Y	38	VAL	0	0.042	0.012	16.499	-0.017	-0.017	0.000	0.000	0.000	0.000
38	Y	39	VAL	0	-0.039	-0.019	15.979	0.015	0.015	0.000	0.000	0.000	0.000
39	Y	40	GLN	0	-0.009	0.005	19.222	-0.009	-0.009	0.000	0.000	0.000	0.000
40	Y	41	TYR	0	0.026	-0.003	21.681	0.002	0.002	0.000	0.000	0.000	0.000
41	Y	42	LYS	1	0.820	0.903	23.521	-0.029	-0.029	0.000	0.000	0.000	0.000
42	Y	43	LEU	0	-0.012	0.000	26.709	-0.001	-0.001	0.000	0.000	0.000	0.000
43	Y	44	TYR	0	-0.054	-0.069	28.852	0.000	0.000	0.000	0.000	0.000	0.000
44	Y	45	ARG	1	0.948	0.979	31.770	0.014	0.014	0.000	0.000	0.000	0.000
45	Y	46	ASN	0	0.041	0.039	34.414	0.000	0.000	0.000	0.000	0.000	0.000
46	Y	47	ALA	0	0.029	0.010	37.097	-0.002	-0.002	0.000	0.000	0.000	0.000
47	Y	48	VAL	0	-0.003	0.010	39.186	-0.001	-0.001	0.000	0.000	0.000	0.000
48	Y	49	THR	0	-0.052	-0.037	37.905	-0.003	-0.003	0.000	0.000	0.000	0.000
49	Y	50	PRO	0	-0.027	0.014	33.827	-0.003	-0.003	0.000	0.000	0.000	0.000
50	Y	51	LYS	1	0.852	0.894	28.358	0.045	0.045	0.000	0.000	0.000	0.000
51	Y	52	THR	0	0.010	0.010	28.719	0.003	0.003	0.000	0.000	0.000	0.000
52	Y	53	LEU	0	-0.005	-0.012	23.274	-0.004	-0.004	0.000	0.000	0.000	0.000
53	Y	54	GLU	-1	-0.745	-0.828	23.712	0.017	0.017	0.000	0.000	0.000	0.000
54	Y	55	PHE	0	-0.037	-0.026	15.569	-0.007	-0.007	0.000	0.000	0.000	0.000
55	Y	56	LEU	0	0.022	0.020	19.691	0.011	0.011	0.000	0.000	0.000	0.000
56	Y	57	LYS	1	0.838	0.926	11.128	-0.016	-0.016	0.000	0.000	0.000	0.000
57	Y	58	GLN	0	0.060	0.009	16.597	0.014	0.014	0.000	0.000	0.000	0.000
58	Y	59	ASN	0	-0.021	-0.011	10.976	0.022	0.022	0.000	0.000	0.000	0.000
59	Y	60	ILE	0	-0.034	-0.020	13.113	0.040	0.040	0.000	0.000	0.000	0.000
60	Y	61	ASN	0	0.015	0.007	15.348	-0.010	-0.010	0.000	0.000	0.000	0.000
61	Y	62	PRO	0	0.016	0.002	17.923	-0.011	-0.011	0.000	0.000	0.000	0.000
62	Y	63	SER	0	-0.017	0.009	16.377	0.010	0.010	0.000	0.000	0.000	0.000
63	Y	64	MET	0	-0.014	0.023	18.014	-0.004	-0.004	0.000	0.000	0.000	0.000
64	Y	65	LEU	0	-0.039	-0.020	15.504	-0.005	-0.005	0.000	0.000	0.000	0.000
65	Y	66	ALA	0	0.039	0.014	20.077	-0.011	-0.011	0.000	0.000	0.000	0.000
66	Y	67	CYS	0	-0.032	0.001	22.860	-0.004	-0.004	0.000	0.000	0.000	0.000
67	Y	68	VAL	0	0.038	0.022	24.820	0.000	0.000	0.000	0.000	0.000	0.000
68	Y	69	ASP	-1	-0.758	-0.867	27.300	-0.029	-0.029	0.000	0.000	0.000	0.000
69	Y	70	GLU	-1	-0.910	-0.976	25.882	-0.054	-0.054	0.000	0.000	0.000	0.000
70	Y	71	ALA	0	0.009	0.006	24.357	-0.008	-0.008	0.000	0.000	0.000	0.000
71	Y	72	THR	0	0.005	-0.011	23.990	0.002	0.002	0.000	0.000	0.000	0.000
72	Y	73	MET	0	-0.043	-0.029	18.716	0.002	0.002	0.000	0.000	0.000	0.000
73	Y	74	ILE	0	-0.009	-0.005	22.373	0.004	0.004	0.000	0.000	0.000	0.000
74	Y	75	ASP	-1	-0.859	-0.909	17.555	0.072	0.072	0.000	0.000	0.000	0.000
75	Y	76	ALA	0	-0.004	-0.003	20.799	0.002	0.002	0.000	0.000	0.000	0.000
76	Y	77	GLU	-1	-0.881	-0.938	22.403	0.095	0.095	0.000	0.000	0.000	0.000
77	Y	78	PRO	0	0.015	-0.026	23.869	-0.009	-0.009	0.000	0.000	0.000	0.000
78	Y	79	GLU	-1	-0.855	-0.918	26.683	0.043	0.043	0.000	0.000	0.000	0.000
79	Y	80	LEU	0	-0.027	-0.010	26.909	-0.006	-0.006	0.000	0.000	0.000	0.000
80	Y	81	GLU	-1	-0.759	-0.858	27.351	0.024	0.024	0.000	0.000	0.000	0.000
81	Y	82	ASP	-1	-0.889	-0.943	30.030	0.029	0.029	0.000	0.000	0.000	0.000
82	Y	83	ILE	0	-0.018	-0.005	32.179	-0.004	-0.004	0.000	0.000	0.000	0.000
83	Y	84	ILE	0	0.001	0.005	30.098	-0.004	-0.004	0.000	0.000	0.000	0.000
84	Y	85	VAL	0	-0.005	0.002	33.377	-0.004	-0.004	0.000	0.000	0.000	0.000
85	Y	86	ARG	1	0.904	0.948	35.820	-0.029	-0.029	0.000	0.000	0.000	0.000
86	Y	87	THR	0	-0.061	-0.038	36.678	-0.002	-0.002	0.000	0.000	0.000	0.000
87	Y	88	LYS	1	0.909	0.955	38.734	-0.014	-0.014	0.000	0.000	0.000	0.000
88	Y	89	LEU	0	0.015	0.017	38.332	-0.002	-0.002	0.000	0.000	0.000	0.000
89	Y	90	TRP	0	0.009	-0.011	32.837	-0.001	-0.001	0.000	0.000	0.000	0.000
90	Y	91	ASN	0	-0.009	0.010	36.774	0.001	0.001	0.000	0.000	0.000	0.000
91	Y	92	PHE	0	0.026	-0.011	35.739	0.001	0.001	0.000	0.000	0.000	0.000
92	Y	93	ARG	1	0.771	0.857	28.928	-0.017	-0.017	0.000	0.000	0.000	0.000
93	Y	94	GLN	0	-0.019	0.007	29.833	0.003	0.003	0.000	0.000	0.000	0.000
94	Y	95	SER	0	-0.067	-0.059	27.917	0.003	0.003	0.000	0.000	0.000	0.000
95	Y	96	PHE	0	-0.014	0.007	23.714	-0.001	-0.001	0.000	0.000	0.000	0.000
96	Y	97	THR	0	-0.051	-0.044	22.924	0.010	0.010	0.000	0.000	0.000	0.000
97	Y	98	ILE	0	0.012	0.011	17.145	-0.012	-0.012	0.000	0.000	0.000	0.000
98	Y	99	GLU	-1	-0.851	-0.910	20.064	0.012	0.012	0.000	0.000	0.000	0.000
99	Y	100	GLY	0	0.060	0.017	18.305	-0.014	-0.014	0.000	0.000	0.000	0.000
100	Y	101	SER	0	-0.118	-0.050	16.884	0.018	0.018	0.000	0.000	0.000	0.000
101	Y	102	ILE	0	0.006	0.012	10.638	-0.017	-0.017	0.000	0.000	0.000	0.000
102	Y	103	TYR	0	-0.020	-0.031	12.526	0.013	0.013	0.000	0.000	0.000	0.000
103	Y	104	GLU	-1	-0.821	-0.900	10.013	0.205	0.205	0.000	0.000	0.000	0.000
104	Y	105	VAL	0	-0.003	-0.014	10.985	0.006	0.006	0.000	0.000	0.000	0.000
105	Y	106	GLY	0	0.055	0.034	11.708	-0.035	-0.035	0.000	0.000	0.000	0.000
106	Y	107	SER	0	-0.006	-0.005	8.918	0.033	0.033	0.000	0.000	0.000	0.000
107	Y	108	PHE	0	0.017	0.005	6.477	-0.122	-0.122	0.000	0.000	0.000	0.000
108	Y	109	LYS	1	0.819	0.916	6.054	-0.215	-0.215	0.000	0.000	0.000	0.000
109	Y	110	VAL	0	0.006	0.000	7.749	-0.069	-0.069	0.000	0.000	0.000	0.000
110	Y	111	ALA	0	-0.014	-0.002	10.267	0.058	0.058	0.000	0.000	0.000	0.000
111	Y	112	ILE	0	-0.005	0.000	12.412	-0.037	-0.037	0.000	0.000	0.000	0.000
112	Y	113	ALA	0	0.008	-0.012	15.926	0.022	0.022	0.000	0.000	0.000	0.000
113	Y	114	ASN	0	0.021	0.016	18.264	-0.020	-0.020	0.000	0.000	0.000	0.000
114	Y	115	VAL	0	0.012	0.008	19.288	0.007	0.007	0.000	0.000	0.000	0.000
115	Y	116	LEU	0	-0.069	-0.021	21.924	-0.002	-0.002	0.000	0.000	0.000	0.000
116	Y	117	GLN	0	0.114	0.054	25.439	0.002	0.002	0.000	0.000	0.000	0.000
117	Y	118	LYS	1	0.953	0.973	28.249	0.001	0.001	0.000	0.000	0.000	0.000
118	Y	119	SER	0	0.009	0.002	29.185	0.001	0.001	0.000	0.000	0.000	0.000
119	Y	120	VAL	0	-0.023	0.003	30.211	-0.002	-0.002	0.000	0.000	0.000	0.000
120	Y	121	TRP	0	-0.011	-0.009	25.037	-0.003	-0.003	0.000	0.000	0.000	0.000
121	Y	122	LYS	1	0.926	0.956	25.436	0.042	0.042	0.000	0.000	0.000	0.000
122	Y	123	GLY	0	0.044	0.038	23.781	-0.004	-0.004	0.000	0.000	0.000	0.000
123	Y	124	ILE	0	-0.005	0.009	18.547	0.001	0.001	0.000	0.000	0.000	0.000
124	Y	125	LEU	0	-0.023	-0.004	13.473	-0.014	-0.014	0.000	0.000	0.000	0.000
125	Y	126	PHE	0	0.016	-0.006	13.724	0.023	0.023	0.000	0.000	0.000	0.000
126	Y	127	HIS	0	-0.025	-0.025	6.109	0.105	0.105	0.000	0.000	0.000	0.000
127	Y	128	VAL	0	0.032	0.007	7.752	0.080	0.080	0.000	0.000	0.000	0.000
128	Y	129	THR	0	-0.022	0.007	3.162	-0.801	-0.134	0.091	-0.188	-0.570	0.000
129	Y	130	TYR	0	0.002	-0.016	3.854	-0.144	0.239	0.001	-0.066	-0.318	0.000
130	Y	131	ASP	-1	-0.891	-0.946	2.621	-3.510	-1.293	0.960	-1.377	-1.799	-0.017
131	Y	132	GLY	0	0.022	0.007	3.853	-0.062	0.065	0.003	-0.002	-0.128	0.000
132	Y	133	THR	0	-0.024	-0.023	4.833	-0.232	-0.085	-0.001	-0.006	-0.140	0.000
133	Y	134	GLU	-1	-0.831	-0.906	2.405	-5.920	-2.961	3.318	-3.104	-3.174	-0.034
134	Y	135	SER	0	-0.010	-0.009	4.691	-0.129	-0.148	-0.001	-0.009	0.028	0.000
135	Y	136	VAL	0	0.040	0.007	8.033	0.017	0.017	0.000	0.000	0.000	0.000
136	Y	137	ASP	-1	-0.829	-0.897	9.181	-0.397	-0.397	0.000	0.000	0.000	0.000
137	Y	138	LEU	0	-0.021	-0.009	10.110	0.067	0.067	0.000	0.000	0.000	0.000
138	Y	139	ALA	0	0.011	0.006	6.855	0.045	0.045	0.000	0.000	0.000	0.000
139	Y	140	ARG	1	0.829	0.913	8.805	0.575	0.575	0.000	0.000	0.000	0.000
140	Y	141	PRO	0	0.000	-0.003	11.812	0.053	0.053	0.000	0.000	0.000	0.000
141	Y	142	ILE	0	0.028	0.025	9.999	0.049	0.049	0.000	0.000	0.000	0.000
142	Y	143	ILE	0	0.004	-0.003	6.846	0.051	0.051	0.000	0.000	0.000	0.000
143	Y	144	GLN	0	0.007	-0.002	10.923	0.057	0.057	0.000	0.000	0.000	0.000
144	Y	145	GLU	-1	-0.833	-0.894	14.621	-0.140	-0.140	0.000	0.000	0.000	0.000
145	Y	146	PHE	0	0.030	0.014	11.466	0.033	0.033	0.000	0.000	0.000	0.000
146	Y	147	PHE	0	-0.009	-0.012	14.018	0.033	0.033	0.000	0.000	0.000	0.000
147	Y	148	LEU	0	-0.013	-0.007	15.465	0.027	0.027	0.000	0.000	0.000	0.000
148	Y	149	LYS	1	0.835	0.895	16.882	0.172	0.172	0.000	0.000	0.000	0.000
149	Y	150	CYS	0	-0.068	-0.023	16.683	0.016	0.016	0.000	0.000	0.000	0.000
150	Y	151	PHE	0	-0.015	-0.004	15.536	0.017	0.017	0.000	0.000	0.000	0.000
151	Y	152	LEU	0	0.012	0.009	20.796	0.007	0.007	0.000	0.000	0.000	0.000
152	Y	153	GLN	0	-0.080	-0.038	23.348	0.003	0.003	0.000	0.000	0.000	0.000
153	Y	154	ASN	0	0.035	0.013	24.559	0.007	0.007	0.000	0.000	0.000	0.000
154	Y	155	ASN	0	-0.005	-0.003	20.061	0.001	0.001	0.000	0.000	0.000	0.000
155	Y	156	LYS	1	0.956	0.982	23.825	0.075	0.075	0.000	0.000	0.000	0.000
156	Y	157	SER	0	-0.002	0.003	27.109	0.002	0.002	0.000	0.000	0.000	0.000
157	Y	158	VAL	0	-0.046	-0.024	24.206	0.005	0.005	0.000	0.000	0.000	0.000
158	Y	159	THR	0	0.035	0.027	23.662	-0.007	-0.007	0.000	0.000	0.000	0.000
159	Y	160	PRO	0	-0.038	-0.017	19.217	0.010	0.010	0.000	0.000	0.000	0.000
160	Y	161	VAL	0	-0.003	-0.002	20.676	0.001	0.001	0.000	0.000	0.000	0.000
161	Y	162	TYR	0	-0.068	-0.037	15.593	0.009	0.009	0.000	0.000	0.000	0.000
162	Y	163	GLU	-1	-0.745	-0.852	14.049	-0.202	-0.202	0.000	0.000	0.000	0.000
163	Y	164	SER	0	-0.045	-0.016	13.662	-0.003	-0.003	0.000	0.000	0.000	0.000
164	Y	165	PHE	0	-0.001	-0.018	9.812	-0.035	-0.035	0.000	0.000	0.000	0.000
165	Y	166	PHE	0	-0.031	-0.013	7.325	0.111	0.111	0.000	0.000	0.000	0.000
166	Y	167	ASN	0	-0.044	-0.039	3.409	-0.208	0.723	0.020	-0.455	-0.496	0.002
167	Y	168	GLN	0	0.047	0.014	3.695	0.754	1.455	0.000	-0.303	-0.398	0.001
168	Y	169	PRO	0	0.086	0.039	2.224	-7.255	-5.656	2.892	-2.030	-2.461	-0.021
169	Y	170	ARG	1	0.844	0.934	3.217	1.487	2.202	0.211	-0.020	-0.906	0.000
170	Y	171	HIS	0	0.045	0.015	2.757	-5.496	-2.656	2.015	-1.433	-3.423	-0.010
171	Y	172	SER	0	-0.042	-0.033	3.648	-0.431	-0.376	0.007	0.056	-0.119	0.000
172	Y	173	LEU	0	0.013	0.025	6.779	-0.044	-0.044	0.000	0.000	0.000	0.000
173	Y	174	ASP	-1	-0.730	-0.864	8.094	0.111	0.111	0.000	0.000	0.000	0.000
174	Y	175	SER	0	-0.042	-0.024	10.100	-0.016	-0.016	0.000	0.000	0.000	0.000
175	Y	176	LYS	1	0.911	0.940	13.684	-0.045	-0.045	0.000	0.000	0.000	0.000
176	Y	177	LEU	0	0.015	0.009	10.867	-0.003	-0.003	0.000	0.000	0.000	0.000
177	Y	178	LEU	0	-0.014	-0.012	13.647	0.001	0.001	0.000	0.000	0.000	0.000
178	Y	179	LEU	0	0.011	0.007	15.346	0.005	0.005	0.000	0.000	0.000	0.000
179	Y	180	GLN	0	0.048	0.015	17.282	0.016	0.016	0.000	0.000	0.000	0.000
180	Y	181	LEU	0	-0.024	-0.016	14.550	-0.002	-0.002	0.000	0.000	0.000	0.000
181	Y	182	PHE	0	-0.005	-0.005	18.481	0.006	0.006	0.000	0.000	0.000	0.000
182	Y	183	LYS	1	0.830	0.926	21.425	0.059	0.059	0.000	0.000	0.000	0.000
183	Y	184	GLN	0	-0.061	-0.023	19.205	0.009	0.009	0.000	0.000	0.000	0.000
184	Y	185	ARG	1	0.763	0.866	18.586	0.137	0.137	0.000	0.000	0.000	0.000
185	Y	186	ILE	0	-0.048	0.003	24.049	0.008	0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(Y:2:PRO)