FMO DATABASE

FMODB ID: 22Q7R

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1457297.131941
FMO2-HF: Nuclear repulsion	1389980.740328
FMO2-HF: Total energy	-67316.391613
FMO2-MP2: Total energy	-67516.960469

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.
-10.934	-11.637	10.765	-5.346	-4.717	-0.04

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 : -0.005

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	-0.800	-0.884	3.815	-4.746	-3.382	-0.007	-0.657	-0.701	0.003
4	A	4	ASN	0	-0.031	-0.004	5.960	1.218	1.218	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.861	-0.924	9.308	-1.267	-1.267	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.015	-0.006	11.567	0.143	0.143	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.017	-0.019	15.349	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.030	-0.013	18.010	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.028	-0.002	21.668	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.771	-0.876	24.577	-0.253	-0.253	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.007	-0.006	26.266	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.120	-0.066	28.846	0.018	0.018	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.944	-0.969	28.178	-0.163	-0.163	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.846	0.924	24.140	0.249	0.249	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.053	-0.029	19.436	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.006	0.011	19.566	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.026	0.007	13.356	0.011	0.011	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.014	0.023	13.905	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.007	-0.024	8.680	-0.283	-0.283	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.025	-0.021	8.168	0.180	0.180	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.016	-0.024	2.881	-1.333	-0.620	0.343	-0.355	-0.702	-0.002
22	A	22	ASP	-1	-0.825	-0.916	1.852	-9.250	-12.236	10.400	-4.315	-3.098	-0.041
23	A	23	THR	0	-0.098	-0.057	3.558	2.233	2.439	0.029	-0.019	-0.216	0.000
24	A	24	PHE	0	-0.036	-0.016	6.695	0.363	0.363	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.005	0.004	9.090	0.036	0.036	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.004	-0.006	12.742	0.102	0.102	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.040	0.009	14.745	0.007	0.007	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.044	-0.017	18.262	0.040	0.040	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.046	-0.033	21.019	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.021	0.018	24.743	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.070	0.036	26.456	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.812	-0.885	28.305	-0.085	-0.085	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.803	0.886	30.140	0.053	0.053	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.033	0.041	30.865	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.971	0.963	30.278	0.046	0.046	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.018	0.016	30.274	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.028	-0.021	26.943	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.768	0.872	23.025	0.132	0.132	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.756	-0.861	22.201	-0.131	-0.131	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.005	0.006	17.003	0.034	0.034	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.021	-0.009	15.823	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.025	0.028	11.395	0.108	0.108	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.020	-0.008	9.559	0.141	0.141	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.055	0.034	7.123	-0.166	-0.166	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.820	0.892	5.400	2.004	2.004	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.038	0.034	8.331	-0.413	-0.413	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.795	0.905	6.054	1.782	1.782	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.026	-0.042	11.548	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.015	0.010	12.180	0.032	0.032	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.009	0.009	16.093	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.010	0.002	19.839	0.033	0.033	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.020	0.011	21.818	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.014	-0.022	25.586	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.061	0.023	27.851	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.054	-0.007	22.943	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.922	-0.974	23.865	-0.193	-0.193	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.961	-0.983	25.321	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.057	-0.019	21.239	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.896	-0.954	24.712	-0.212	-0.212	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.013	-0.010	22.867	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.008	0.019	21.506	0.016	0.016	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.021	-0.013	14.556	-0.043	-0.043	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.825	-0.883	17.402	-0.413	-0.413	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.026	-0.002	10.915	-0.115	-0.115	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.011	0.002	14.816	0.112	0.112	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.013	0.008	14.879	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.025	-0.001	17.056	0.057	0.057	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.006	-0.002	19.243	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.023	0.011	21.849	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.000	-0.011	24.100	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.034	0.000	26.882	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.001	-0.006	30.237	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.058	0.029	31.809	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.072	-0.034	34.100	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.039	0.029	35.777	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.030	-0.031	38.314	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.036	0.030	40.819	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.033	-0.029	43.560	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.009	0.010	46.627	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.010	0.003	50.124	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.020	-0.018	52.818	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.021	-0.005	56.298	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.057	-0.018	59.871	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.036	0.019	63.061	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.018	-0.005	66.285	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.011	-0.007	69.307	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.003	-0.004	71.379	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.004	0.018	70.968	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.042	-0.023	74.759	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.911	-0.956	74.689	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.889	-0.928	77.069	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.032	-0.012	80.106	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.796	-0.868	82.380	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.006	-0.016	83.970	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.075	-0.052	86.908	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.842	0.906	89.769	0.016	0.016	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.004	0.034	89.269	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.037	-0.025	85.162	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.006	-0.040	85.369	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.076	0.046	82.894	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.012	-0.007	80.409	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.059	-0.036	80.754	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.039	-0.021	78.688	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.009	0.008	75.396	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.026	0.027	69.952	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.021	-0.016	68.716	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.023	0.001	65.067	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.018	-0.011	60.792	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.011	0.006	64.210	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.025	-0.006	61.692	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.006	-0.007	58.004	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.010	0.009	56.648	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.022	-0.012	50.056	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.022	0.001	51.138	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.014	-0.015	43.265	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.017	0.016	45.869	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.050	-0.028	40.746	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.889	-0.929	41.145	-0.068	-0.068	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.016	-0.023	35.286	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.033	0.020	37.323	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.024	-0.019	35.289	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.020	0.011	31.743	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.014	-0.004	29.541	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.002	0.009	29.946	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.053	-0.032	23.773	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.002	0.003	25.115	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.823	-0.884	20.843	-0.469	-0.469	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.021	0.002	20.180	0.035	0.035	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.036	0.011	19.270	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.051	-0.052	15.196	0.064	0.064	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.032	-0.020	12.804	0.042	0.042	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.033	-0.048	18.199	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.039	-0.021	18.381	0.042	0.042	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.859	-0.921	20.827	-0.305	-0.305	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.101	-0.048	17.938	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.017	0.006	21.375	0.012	0.012	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.025	0.032	21.807	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.034	0.009	20.425	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.969	-0.981	14.524	-0.385	-0.385	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.048	0.032	14.854	0.063	0.063	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.034	0.013	12.710	-0.097	-0.097	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.093	-0.028	12.829	0.080	0.080	0.000	0.000	0.000	0.000
143	A	143	ALA	0	0.000	-0.002	9.981	-0.208	-0.208	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.011	0.015	10.698	0.181	0.181	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.023	-0.018	10.864	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.026	-0.025	12.627	0.038	0.038	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.060	0.041	14.964	0.055	0.055	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.062	-0.046	16.975	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.027	0.024	19.758	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.065	-0.053	20.984	0.026	0.026	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.014	0.010	23.843	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.011	-0.032	26.441	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.024	0.027	29.757	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.022	-0.004	28.064	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.017	-0.009	30.102	0.010	0.010	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.016	-0.021	29.611	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.012	-0.003	25.581	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.029	-0.015	21.709	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.013	0.012	19.277	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.037	0.015	16.245	0.008	0.008	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.895	0.940	15.666	0.442	0.442	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.013	0.015	11.295	0.070	0.070	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.013	0.003	13.598	-0.038	-0.038	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.037	0.020	12.172	-0.056	-0.056	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.734	0.835	14.219	0.522	0.522	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.030	0.021	17.476	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.033	-0.026	19.097	0.022	0.022	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.068	0.040	22.878	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.021	-0.010	24.946	0.009	0.009	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.040	-0.029	27.835	0.021	0.021	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.041	-0.023	28.274	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.856	-0.924	25.445	-0.268	-0.268	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.023	-0.014	22.724	-0.019	-0.019	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.016	0.021	17.939	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.007	-0.018	17.442	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.030	-0.010	12.065	0.099	0.099	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.013	-0.022	14.309	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.007	0.008	11.146	-0.087	-0.087	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.955	-0.983	11.348	-0.332	-0.332	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.062	-0.038	12.489	-0.060	-0.060	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.074	0.041	8.338	0.187	0.187	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.002	-0.014	15.136	0.023	0.023	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.015	0.019	16.006	0.032	0.032	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.049	-0.008	20.328	0.047	0.047	0.000	0.000	0.000	0.000

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