FMO DATABASE

FMODB ID: R9818

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2075263.993693
FMO2-HF: Nuclear repulsion	2000960.445373
FMO2-HF: Total energy	-74303.548321
FMO2-MP2: Total energy	-74523.305793

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.
-17.523	-1.987	10.793	-11.59	-14.741	-0.057

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 : 0.078 / q_NPA : 0.050

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	0.021	-0.003	2.728	-1.812	2.613	0.277	-2.024	-2.679	0.007
4	Y	5	GLY	0	-0.034	-0.017	5.194	0.002	0.054	-0.001	-0.005	-0.046	0.000
5	Y	6	VAL	0	-0.014	-0.003	8.897	0.052	0.052	0.000	0.000	0.000	0.000
6	Y	7	ILE	0	0.026	0.007	11.757	0.029	0.029	0.000	0.000	0.000	0.000
7	Y	8	TYR	0	-0.014	-0.015	14.841	0.012	0.012	0.000	0.000	0.000	0.000
8	Y	9	TYR	0	0.068	0.025	18.033	0.011	0.011	0.000	0.000	0.000	0.000
9	Y	10	SER	0	0.025	-0.005	21.577	0.006	0.006	0.000	0.000	0.000	0.000
10	Y	11	SER	0	-0.001	0.012	25.115	0.006	0.006	0.000	0.000	0.000	0.000
11	Y	12	PRO	0	0.017	0.005	26.957	-0.002	-0.002	0.000	0.000	0.000	0.000
12	Y	13	SER	0	0.035	0.006	28.217	0.001	0.001	0.000	0.000	0.000	0.000
13	Y	14	MET	0	-0.001	-0.010	21.249	0.005	0.005	0.000	0.000	0.000	0.000
14	Y	15	ALA	0	0.034	-0.025	24.567	-0.002	-0.002	0.000	0.000	0.000	0.000
15	Y	16	THR	0	-0.035	-0.029	26.406	0.000	0.000	0.000	0.000	0.000	0.000
16	Y	17	PHE	0	0.013	0.019	20.043	0.004	0.004	0.000	0.000	0.000	0.000
17	Y	18	LEU	0	0.006	0.022	20.161	0.002	0.002	0.000	0.000	0.000	0.000
18	Y	19	SER	0	-0.002	0.007	22.453	0.002	0.002	0.000	0.000	0.000	0.000
19	Y	20	PRO	0	0.023	0.013	24.275	0.003	0.003	0.000	0.000	0.000	0.000
20	Y	21	ALA	0	0.006	0.008	20.462	0.002	0.002	0.000	0.000	0.000	0.000
21	Y	22	GLN	0	0.060	0.070	19.648	0.009	0.009	0.000	0.000	0.000	0.000
22	Y	23	ASP	-1	-0.854	-0.919	20.705	-0.037	-0.037	0.000	0.000	0.000	0.000
23	Y	24	ASN	0	-0.015	-0.020	22.505	0.011	0.011	0.000	0.000	0.000	0.000
24	Y	25	LEU	0	0.026	0.076	15.364	0.003	0.003	0.000	0.000	0.000	0.000
25	Y	26	VAL	0	-0.003	-0.019	19.550	0.006	0.006	0.000	0.000	0.000	0.000
26	Y	27	ARG	1	0.928	0.968	20.656	0.033	0.033	0.000	0.000	0.000	0.000
27	Y	28	THR	0	-0.116	-0.115	22.608	0.003	0.003	0.000	0.000	0.000	0.000
28	Y	29	TYR	0	-0.019	-0.017	17.576	-0.001	-0.001	0.000	0.000	0.000	0.000
29	Y	30	PHE	0	-0.045	-0.008	17.858	0.004	0.004	0.000	0.000	0.000	0.000
30	Y	31	ALA	0	-0.010	0.011	16.062	0.007	0.007	0.000	0.000	0.000	0.000
31	Y	32	GLN	0	0.046	0.023	14.560	0.007	0.007	0.000	0.000	0.000	0.000
32	Y	33	HIS	0	-0.016	-0.005	15.365	-0.013	-0.013	0.000	0.000	0.000	0.000
33	Y	34	LEU	0	-0.025	-0.013	11.607	0.014	0.014	0.000	0.000	0.000	0.000
34	Y	35	LYS	1	0.946	0.981	10.578	-0.065	-0.065	0.000	0.000	0.000	0.000
35	Y	36	LYS	1	1.026	0.989	15.576	0.018	0.018	0.000	0.000	0.000	0.000
36	Y	37	TRP	0	-0.034	-0.020	12.822	-0.003	-0.003	0.000	0.000	0.000	0.000
37	Y	38	VAL	0	0.038	0.014	16.489	0.000	0.000	0.000	0.000	0.000	0.000
38	Y	39	VAL	0	-0.018	0.005	15.955	-0.002	-0.002	0.000	0.000	0.000	0.000
39	Y	40	GLN	0	0.030	0.005	19.066	0.003	0.003	0.000	0.000	0.000	0.000
40	Y	41	TYR	0	0.028	0.023	22.048	-0.002	-0.002	0.000	0.000	0.000	0.000
41	Y	42	LYS	1	0.924	0.959	23.594	0.058	0.058	0.000	0.000	0.000	0.000
42	Y	43	LEU	0	-0.036	-0.013	26.869	-0.003	-0.003	0.000	0.000	0.000	0.000
43	Y	44	TYR	0	-0.033	0.001	29.159	0.004	0.004	0.000	0.000	0.000	0.000
44	Y	45	ARG	1	0.964	0.975	32.150	0.052	0.052	0.000	0.000	0.000	0.000
45	Y	46	ASN	0	0.040	0.053	34.746	0.003	0.003	0.000	0.000	0.000	0.000
46	Y	47	ALA	0	0.076	0.028	37.731	-0.002	-0.002	0.000	0.000	0.000	0.000
47	Y	48	VAL	0	-0.039	-0.014	38.936	0.000	0.000	0.000	0.000	0.000	0.000
48	Y	49	THR	0	-0.101	-0.059	37.864	-0.002	-0.002	0.000	0.000	0.000	0.000
49	Y	50	PRO	0	0.019	0.043	34.367	-0.003	-0.003	0.000	0.000	0.000	0.000
50	Y	51	LYS	1	0.884	0.943	28.708	0.086	0.086	0.000	0.000	0.000	0.000
51	Y	52	THR	0	0.047	0.040	28.924	0.002	0.002	0.000	0.000	0.000	0.000
52	Y	53	LEU	0	-0.037	-0.020	24.071	0.000	0.000	0.000	0.000	0.000	0.000
53	Y	54	GLU	-1	-0.850	-0.929	23.961	-0.055	-0.055	0.000	0.000	0.000	0.000
54	Y	55	PHE	0	-0.061	-0.021	15.838	-0.008	-0.008	0.000	0.000	0.000	0.000
55	Y	56	LEU	0	0.010	0.022	19.889	-0.002	-0.002	0.000	0.000	0.000	0.000
56	Y	57	LYS	1	0.864	0.934	10.845	0.320	0.320	0.000	0.000	0.000	0.000
57	Y	58	GLN	0	0.090	0.055	15.752	0.008	0.008	0.000	0.000	0.000	0.000
58	Y	59	ASN	0	-0.090	-0.062	11.674	0.032	0.032	0.000	0.000	0.000	0.000
59	Y	60	ILE	0	-0.026	-0.026	13.146	0.019	0.019	0.000	0.000	0.000	0.000
60	Y	61	ASN	0	0.032	0.013	15.420	-0.008	-0.008	0.000	0.000	0.000	0.000
61	Y	62	PRO	0	-0.018	-0.015	17.962	-0.002	-0.002	0.000	0.000	0.000	0.000
62	Y	63	SER	0	-0.009	0.024	17.008	0.007	0.007	0.000	0.000	0.000	0.000
63	Y	64	MET	0	0.019	0.019	18.367	-0.016	-0.016	0.000	0.000	0.000	0.000
64	Y	65	LEU	0	-0.063	-0.026	15.891	-0.004	-0.004	0.000	0.000	0.000	0.000
65	Y	66	ALA	0	0.034	0.009	20.350	-0.007	-0.007	0.000	0.000	0.000	0.000
66	Y	67	CYS	0	-0.010	-0.012	22.931	0.000	0.000	0.000	0.000	0.000	0.000
67	Y	68	VAL	0	0.017	-0.008	24.901	0.002	0.002	0.000	0.000	0.000	0.000
68	Y	69	ASP	-1	-0.848	-0.971	27.630	-0.070	-0.070	0.000	0.000	0.000	0.000
69	Y	70	GLU	-1	-0.984	-1.034	26.196	-0.103	-0.103	0.000	0.000	0.000	0.000
70	Y	71	ALA	0	-0.002	0.039	24.885	-0.009	-0.009	0.000	0.000	0.000	0.000
71	Y	72	THR	0	0.029	0.018	24.520	-0.004	-0.004	0.000	0.000	0.000	0.000
72	Y	73	MET	0	0.005	-0.019	18.929	-0.008	-0.008	0.000	0.000	0.000	0.000
73	Y	74	ILE	0	-0.068	-0.016	22.474	0.004	0.004	0.000	0.000	0.000	0.000
74	Y	75	ASP	-1	-0.900	-0.953	18.005	-0.073	-0.073	0.000	0.000	0.000	0.000
75	Y	76	ALA	0	-0.032	-0.012	21.421	0.011	0.011	0.000	0.000	0.000	0.000
76	Y	77	GLU	-1	-0.852	-0.946	23.244	-0.002	-0.002	0.000	0.000	0.000	0.000
77	Y	78	PRO	0	0.041	-0.002	23.928	-0.004	-0.004	0.000	0.000	0.000	0.000
78	Y	79	GLU	-1	-0.883	-0.927	26.733	-0.010	-0.010	0.000	0.000	0.000	0.000
79	Y	80	LEU	0	-0.010	0.001	27.259	0.000	0.000	0.000	0.000	0.000	0.000
80	Y	81	GLU	-1	-0.776	-0.882	27.433	-0.045	-0.045	0.000	0.000	0.000	0.000
81	Y	82	ASP	-1	-0.894	-0.944	30.044	-0.023	-0.023	0.000	0.000	0.000	0.000
82	Y	83	ILE	0	-0.062	-0.031	32.645	0.001	0.001	0.000	0.000	0.000	0.000
83	Y	84	ILE	0	0.019	0.005	31.032	0.001	0.001	0.000	0.000	0.000	0.000
84	Y	85	VAL	0	-0.024	0.002	33.612	0.000	0.000	0.000	0.000	0.000	0.000
85	Y	86	ARG	1	0.905	0.942	36.067	0.014	0.014	0.000	0.000	0.000	0.000
86	Y	87	THR	0	-0.055	-0.025	37.295	0.001	0.001	0.000	0.000	0.000	0.000
87	Y	88	LYS	1	0.907	0.971	38.895	0.021	0.021	0.000	0.000	0.000	0.000
88	Y	89	LEU	0	0.025	-0.004	37.560	-0.001	-0.001	0.000	0.000	0.000	0.000
89	Y	90	TRP	0	0.020	-0.010	32.790	0.000	0.000	0.000	0.000	0.000	0.000
90	Y	91	ASN	0	0.006	0.010	36.808	0.002	0.002	0.000	0.000	0.000	0.000
91	Y	92	PHE	0	0.012	-0.003	35.681	-0.001	-0.001	0.000	0.000	0.000	0.000
92	Y	93	ARG	1	0.772	0.864	30.196	0.041	0.041	0.000	0.000	0.000	0.000
93	Y	94	GLN	0	0.004	0.009	30.579	0.004	0.004	0.000	0.000	0.000	0.000
94	Y	95	SER	0	-0.071	-0.039	27.880	-0.003	-0.003	0.000	0.000	0.000	0.000
95	Y	96	PHE	0	-0.015	0.013	24.200	0.001	0.001	0.000	0.000	0.000	0.000
96	Y	97	THR	0	-0.045	-0.023	22.805	0.001	0.001	0.000	0.000	0.000	0.000
97	Y	98	ILE	0	0.027	0.011	17.447	-0.005	-0.005	0.000	0.000	0.000	0.000
98	Y	99	GLU	-1	-0.873	-0.941	19.873	-0.064	-0.064	0.000	0.000	0.000	0.000
99	Y	100	GLY	0	0.006	-0.007	18.348	-0.004	-0.004	0.000	0.000	0.000	0.000
100	Y	101	SER	0	-0.092	-0.040	16.830	0.015	0.015	0.000	0.000	0.000	0.000
101	Y	102	ILE	0	-0.030	0.001	10.893	-0.016	-0.016	0.000	0.000	0.000	0.000
102	Y	103	TYR	0	-0.067	-0.089	13.037	0.028	0.028	0.000	0.000	0.000	0.000
103	Y	104	GLU	-1	-0.945	-0.972	9.785	0.081	0.081	0.000	0.000	0.000	0.000
104	Y	105	VAL	0	0.000	-0.018	11.001	0.007	0.007	0.000	0.000	0.000	0.000
105	Y	106	GLY	0	0.026	0.015	11.139	-0.012	-0.012	0.000	0.000	0.000	0.000
106	Y	107	SER	0	0.032	0.022	8.585	0.014	0.014	0.000	0.000	0.000	0.000
107	Y	108	PHE	0	0.037	-0.001	6.471	-0.009	-0.009	0.000	0.000	0.000	0.000
108	Y	109	LYS	1	0.929	0.983	6.357	-0.206	-0.206	0.000	0.000	0.000	0.000
109	Y	110	VAL	0	0.011	0.005	7.712	-0.087	-0.087	0.000	0.000	0.000	0.000
110	Y	111	ALA	0	-0.016	-0.006	10.415	0.043	0.043	0.000	0.000	0.000	0.000
111	Y	112	ILE	0	0.008	0.020	12.753	-0.023	-0.023	0.000	0.000	0.000	0.000
112	Y	113	ALA	0	0.021	-0.010	16.279	0.020	0.020	0.000	0.000	0.000	0.000
113	Y	114	ASN	0	0.049	0.015	18.401	-0.010	-0.010	0.000	0.000	0.000	0.000
114	Y	115	VAL	0	-0.002	0.011	19.919	-0.002	-0.002	0.000	0.000	0.000	0.000
115	Y	116	LEU	0	-0.089	-0.041	22.462	0.007	0.007	0.000	0.000	0.000	0.000
116	Y	117	GLN	0	0.095	0.034	25.739	-0.003	-0.003	0.000	0.000	0.000	0.000
117	Y	118	LYS	1	0.972	0.981	28.504	0.050	0.050	0.000	0.000	0.000	0.000
118	Y	119	SER	0	-0.003	-0.005	29.114	0.005	0.005	0.000	0.000	0.000	0.000
119	Y	120	VAL	0	-0.005	0.017	30.106	0.001	0.001	0.000	0.000	0.000	0.000
120	Y	121	TRP	0	-0.030	-0.004	24.465	0.005	0.005	0.000	0.000	0.000	0.000
121	Y	122	LYS	1	0.944	1.014	25.958	0.072	0.072	0.000	0.000	0.000	0.000
122	Y	123	GLY	0	0.045	0.042	24.260	-0.001	-0.001	0.000	0.000	0.000	0.000
123	Y	124	ILE	0	-0.008	0.006	18.802	-0.005	-0.005	0.000	0.000	0.000	0.000
124	Y	125	LEU	0	-0.030	-0.010	13.807	-0.011	-0.011	0.000	0.000	0.000	0.000
125	Y	126	PHE	0	-0.007	-0.016	13.480	0.019	0.019	0.000	0.000	0.000	0.000
126	Y	127	HIS	0	-0.021	-0.024	7.046	-0.071	-0.071	0.000	0.000	0.000	0.000
127	Y	128	VAL	0	0.009	0.012	7.333	0.066	0.066	0.000	0.000	0.000	0.000
128	Y	129	THR	0	-0.017	-0.016	2.862	-0.789	-0.169	0.117	-0.166	-0.571	0.001
129	Y	130	TYR	0	-0.035	-0.009	3.505	-0.191	0.293	0.011	-0.098	-0.397	0.000
130	Y	131	ASP	-1	-0.957	-0.972	2.732	-1.997	0.103	0.688	-1.180	-1.607	-0.011
131	Y	132	GLY	0	0.052	0.014	3.320	-0.375	-0.059	0.021	-0.051	-0.287	-0.001
132	Y	133	THR	0	-0.036	-0.025	4.340	-0.167	0.120	-0.001	-0.027	-0.260	0.000
133	Y	134	GLU	-1	-0.832	-0.897	2.567	-2.782	0.373	1.998	-2.750	-2.404	-0.031
134	Y	135	SER	0	-0.004	0.013	4.717	-0.162	-0.135	-0.001	-0.009	-0.018	0.000
135	Y	136	VAL	0	0.033	-0.006	7.861	-0.029	-0.029	0.000	0.000	0.000	0.000
136	Y	137	ASP	-1	-0.925	-0.964	8.973	-0.278	-0.278	0.000	0.000	0.000	0.000
137	Y	138	LEU	0	-0.002	-0.006	9.727	0.037	0.037	0.000	0.000	0.000	0.000
138	Y	139	ALA	0	0.021	0.015	6.306	0.026	0.026	0.000	0.000	0.000	0.000
139	Y	140	ARG	1	0.946	0.983	8.262	0.412	0.412	0.000	0.000	0.000	0.000
140	Y	141	PRO	0	0.005	-0.012	10.978	0.026	0.026	0.000	0.000	0.000	0.000
141	Y	142	ILE	0	0.047	0.036	9.437	0.032	0.032	0.000	0.000	0.000	0.000
142	Y	143	ILE	0	-0.023	-0.019	6.476	0.021	0.021	0.000	0.000	0.000	0.000
143	Y	144	GLN	0	-0.043	-0.023	10.703	0.044	0.044	0.000	0.000	0.000	0.000
144	Y	145	GLU	-1	-0.965	-0.963	14.184	-0.085	-0.085	0.000	0.000	0.000	0.000
145	Y	146	PHE	0	0.058	0.013	10.994	0.021	0.021	0.000	0.000	0.000	0.000
146	Y	147	PHE	0	-0.020	-0.019	13.529	0.016	0.016	0.000	0.000	0.000	0.000
147	Y	148	LEU	0	-0.014	-0.007	15.122	0.017	0.017	0.000	0.000	0.000	0.000
148	Y	149	LYS	1	0.992	0.993	17.197	0.079	0.079	0.000	0.000	0.000	0.000
149	Y	150	CYS	0	-0.092	-0.042	16.476	0.013	0.013	0.000	0.000	0.000	0.000
150	Y	151	PHE	0	-0.045	-0.020	15.107	0.007	0.007	0.000	0.000	0.000	0.000
151	Y	152	LEU	0	0.027	0.014	20.344	0.000	0.000	0.000	0.000	0.000	0.000
152	Y	153	GLN	0	-0.078	-0.040	22.924	0.000	0.000	0.000	0.000	0.000	0.000
153	Y	154	ASN	0	0.051	0.004	24.813	0.006	0.006	0.000	0.000	0.000	0.000
154	Y	155	ASN	0	0.022	0.044	20.197	-0.002	-0.002	0.000	0.000	0.000	0.000
155	Y	156	LYS	1	0.978	0.983	23.755	0.062	0.062	0.000	0.000	0.000	0.000
156	Y	157	SER	0	-0.047	-0.019	26.849	0.003	0.003	0.000	0.000	0.000	0.000
157	Y	158	VAL	0	-0.049	-0.026	24.379	0.003	0.003	0.000	0.000	0.000	0.000
158	Y	159	THR	0	0.034	0.021	23.073	-0.002	-0.002	0.000	0.000	0.000	0.000
159	Y	160	PRO	0	-0.051	-0.020	18.939	0.006	0.006	0.000	0.000	0.000	0.000
160	Y	161	VAL	0	-0.007	0.007	21.183	0.007	0.007	0.000	0.000	0.000	0.000
161	Y	162	TYR	0	-0.045	-0.033	15.551	0.007	0.007	0.000	0.000	0.000	0.000
162	Y	163	GLU	-1	-0.851	-0.926	14.520	-0.270	-0.270	0.000	0.000	0.000	0.000
163	Y	164	SER	0	-0.077	-0.026	13.959	-0.007	-0.007	0.000	0.000	0.000	0.000
164	Y	165	PHE	0	0.023	0.005	9.115	-0.019	-0.019	0.000	0.000	0.000	0.000
165	Y	166	PHE	0	-0.052	-0.012	7.405	0.199	0.199	0.000	0.000	0.000	0.000
166	Y	167	ASN	0	-0.057	-0.065	2.668	-1.155	0.517	0.520	-0.770	-1.422	0.006
167	Y	168	GLN	0	-0.010	-0.009	3.342	0.144	1.472	0.002	-0.682	-0.648	0.002
168	Y	169	PRO	0	0.085	0.042	1.943	-7.525	-8.924	6.774	-2.914	-2.460	-0.025
169	Y	170	ARG	1	0.899	0.959	3.232	1.250	2.064	0.160	-0.261	-0.712	-0.002
170	Y	171	HIS	0	0.098	0.042	3.099	-2.791	-1.193	0.229	-0.660	-1.168	-0.003
171	Y	172	SER	0	-0.040	-0.013	4.137	-0.160	-0.103	-0.001	0.007	-0.062	0.000
172	Y	173	LEU	0	0.018	0.022	6.984	-0.081	-0.081	0.000	0.000	0.000	0.000
173	Y	174	ASP	-1	-0.819	-0.940	8.384	-0.123	-0.123	0.000	0.000	0.000	0.000
174	Y	175	SER	0	0.012	-0.013	10.828	-0.004	-0.004	0.000	0.000	0.000	0.000
175	Y	176	LYS	1	1.018	1.004	14.354	0.145	0.145	0.000	0.000	0.000	0.000
176	Y	177	LEU	0	0.025	0.023	11.449	0.014	0.014	0.000	0.000	0.000	0.000
177	Y	178	LEU	0	0.040	0.009	13.519	0.015	0.015	0.000	0.000	0.000	0.000
178	Y	179	LEU	0	0.009	0.014	15.701	0.025	0.025	0.000	0.000	0.000	0.000
179	Y	180	GLN	0	0.035	0.010	17.526	0.023	0.023	0.000	0.000	0.000	0.000
180	Y	181	LEU	0	-0.019	-0.011	14.911	0.012	0.012	0.000	0.000	0.000	0.000
181	Y	182	PHE	0	0.016	-0.008	18.587	0.020	0.020	0.000	0.000	0.000	0.000
182	Y	183	LYS	1	0.812	0.922	21.624	0.125	0.125	0.000	0.000	0.000	0.000
183	Y	184	GLN	0	-0.018	-0.007	20.021	0.011	0.011	0.000	0.000	0.000	0.000
184	Y	185	ARG	1	0.861	0.946	20.866	0.182	0.182	0.000	0.000	0.000	0.000
185	Y	186	ILE	0	-0.055	-0.008	24.312	0.014	0.014	0.000	0.000	0.000	0.000

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