FMO DATABASE

FMODB ID: 7G73K

Calculation Name: 1UUN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UUN

Chain ID: A

ChEMBL ID:

UniProt ID: A0QR29

Base Structure: X-ray

Registration Date: 2023-06-20

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1456428.59249
FMO2-HF: Nuclear repulsion	1389113.099291
FMO2-HF: Total energy	-67315.493199
FMO2-MP2: Total energy	-67516.120137

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:1:GLY)

Summations of interaction energy for fragment #1(A:1:GLY)

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.
-9.957	-18.698	22.334	-8.654	-4.937	-0.048

Interaction energy analysis for fragmet #1(A:1:GLY)

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 : -0.013

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	3	ASP	-1	-0.833	-0.922	3.815	-5.390	-4.028	-0.007	-0.677	-0.678	0.003
4	A	4	ASN	0	-0.027	-0.003	5.929	1.150	1.150	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.847	-0.925	9.308	-1.180	-1.180	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.020	-0.013	11.567	0.144	0.144	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.023	-0.028	15.349	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.031	-0.016	18.010	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.029	0.000	21.668	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.786	-0.882	24.577	-0.247	-0.247	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.004	-0.010	26.265	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.117	-0.065	28.842	0.019	0.019	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.949	-0.972	28.193	-0.156	-0.156	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.847	0.929	24.096	0.248	0.248	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.053	-0.027	19.472	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.013	0.011	19.570	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.028	0.023	13.346	0.012	0.012	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.015	0.027	13.898	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.022	-0.044	8.978	-0.196	-0.196	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.034	-0.016	7.939	0.167	0.167	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.031	-0.026	2.809	-1.185	-0.531	0.354	-0.320	-0.687	-0.001
22	A	22	ASP	-1	-0.850	-0.931	1.661	-7.762	-18.758	21.960	-7.617	-3.347	-0.050
23	A	23	THR	0	-0.096	-0.036	3.566	2.226	2.465	0.027	-0.040	-0.225	0.000
24	A	24	PHE	0	-0.014	-0.014	6.595	0.398	0.398	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.002	0.004	9.038	0.027	0.027	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.026	-0.011	12.691	0.108	0.108	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.048	0.012	14.717	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.041	-0.012	18.243	0.039	0.039	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.051	-0.038	21.002	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.023	0.022	24.732	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.073	0.039	26.373	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.824	-0.887	28.257	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.815	0.895	30.103	0.056	0.056	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.044	0.049	30.842	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.974	0.960	30.249	0.045	0.045	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.028	0.002	30.256	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.020	-0.012	26.936	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.752	0.864	22.968	0.129	0.129	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.767	-0.880	22.177	-0.140	-0.140	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.009	0.008	16.859	0.036	0.036	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.019	-0.010	15.758	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.026	0.031	11.275	0.108	0.108	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.015	-0.005	9.617	0.136	0.136	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.057	0.034	7.230	-0.154	-0.154	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.853	0.924	5.625	2.070	2.070	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.056	0.040	8.476	-0.386	-0.386	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.862	0.927	6.738	1.500	1.500	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.023	-0.026	11.547	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.018	0.010	12.053	0.027	0.027	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.004	0.007	16.092	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.007	0.004	19.838	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.014	0.007	21.818	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.004	-0.021	25.586	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.047	0.023	27.851	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.044	-0.009	22.909	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.932	-0.974	23.864	-0.193	-0.193	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.949	-0.980	25.320	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.062	-0.021	21.150	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.904	-0.955	24.710	-0.219	-0.219	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.013	-0.013	22.934	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.007	0.019	21.641	0.017	0.017	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.025	-0.015	14.159	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.842	-0.902	17.553	-0.417	-0.417	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.023	-0.005	10.783	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.008	0.003	14.753	0.108	0.108	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.015	0.009	14.756	-0.069	-0.069	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.026	0.030	16.948	0.047	0.047	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.002	-0.003	19.167	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.009	0.006	21.776	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.001	-0.012	24.062	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.032	0.002	26.844	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.007	-0.002	30.208	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.066	0.027	31.771	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.062	-0.029	34.053	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.039	0.028	35.730	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.028	-0.030	38.419	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.031	0.027	40.782	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.031	-0.025	43.489	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.011	-0.004	46.591	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.017	0.005	50.083	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.034	-0.015	52.780	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.062	0.006	56.256	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.050	-0.012	59.830	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.014	0.011	63.015	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.003	0.003	66.239	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.003	-0.015	69.266	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.013	-0.007	71.332	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.002	0.024	70.906	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.034	-0.021	74.709	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.922	-0.966	74.901	-0.023	-0.023	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.889	-0.929	77.023	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.027	-0.012	80.061	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.829	-0.885	82.335	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.003	-0.015	83.949	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.081	-0.064	86.857	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.875	0.934	89.730	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.000	0.035	89.226	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.036	-0.029	85.212	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.002	-0.040	85.329	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.072	0.044	82.847	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.012	-0.007	80.179	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.047	-0.030	80.721	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.032	-0.013	78.630	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.006	0.011	74.859	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.018	0.021	69.944	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.027	-0.020	68.684	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.018	0.003	65.103	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.014	-0.014	61.138	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.012	0.006	64.178	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.026	-0.004	61.638	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.011	-0.008	58.005	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.007	0.009	56.623	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.016	-0.011	50.100	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.034	-0.003	51.113	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.006	-0.011	43.144	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.021	0.016	45.871	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.043	-0.024	40.677	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.900	-0.931	41.090	-0.065	-0.065	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.023	-0.027	35.323	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.022	0.016	37.272	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.023	-0.020	35.246	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.020	0.013	31.693	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.039	-0.019	29.490	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.005	0.014	29.876	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.060	-0.036	23.689	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.045	0.024	24.813	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.869	-0.934	20.746	-0.452	-0.452	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.026	0.000	20.018	0.033	0.033	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.013	19.209	-0.055	-0.055	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.054	-0.058	15.348	0.060	0.060	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.034	-0.020	13.153	0.037	0.037	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.045	-0.061	18.335	-0.043	-0.043	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.026	-0.015	18.542	0.041	0.041	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.868	-0.924	20.946	-0.306	-0.306	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.098	-0.045	18.027	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.030	0.010	21.473	0.011	0.011	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.018	0.026	21.805	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.040	0.007	20.424	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.980	-0.988	14.805	-0.371	-0.371	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.048	0.033	14.863	0.058	0.058	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.028	0.010	12.826	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.080	-0.025	12.940	0.069	0.069	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.016	-0.005	10.034	-0.210	-0.210	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.013	0.018	10.775	0.188	0.188	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.024	-0.021	10.925	-0.134	-0.134	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.009	-0.019	12.659	0.053	0.053	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.044	0.034	15.033	0.059	0.059	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.065	-0.043	16.972	-0.029	-0.029	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.018	0.022	19.738	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.064	-0.048	20.884	0.027	0.027	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.013	0.011	23.760	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.014	-0.044	26.365	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.021	0.027	29.693	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.015	0.000	28.057	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.012	-0.010	30.059	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.019	-0.022	29.607	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.008	-0.009	25.572	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.035	-0.010	21.495	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.014	0.011	19.439	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.025	0.009	16.182	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.895	0.949	15.635	0.416	0.416	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.020	0.023	11.164	0.068	0.068	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.013	0.003	13.510	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.036	0.015	12.070	-0.059	-0.059	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.786	0.883	14.073	0.524	0.524	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.020	0.018	17.525	-0.024	-0.024	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.030	-0.024	19.240	0.024	0.024	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.061	0.034	23.029	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.031	-0.012	24.945	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.056	-0.035	27.866	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.033	-0.018	28.297	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.828	-0.919	25.649	-0.257	-0.257	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.039	-0.014	22.725	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.041	0.033	17.810	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.037	-0.034	17.085	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.005	0.001	12.041	0.103	0.103	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.008	-0.020	14.202	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.003	0.001	11.089	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.954	-0.981	11.199	-0.255	-0.255	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.064	-0.036	12.475	-0.064	-0.064	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.073	0.041	8.374	0.188	0.188	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.005	-0.022	15.133	0.014	0.014	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.014	0.025	15.920	0.033	0.033	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.032	0.010	20.320	0.049	0.049	0.000	0.000	0.000	0.000

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