FMO DATABASE

FMODB ID: 662LZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1459394.100722
FMO2-HF: Nuclear repulsion	1392077.419077
FMO2-HF: Total energy	-67316.681645
FMO2-MP2: Total energy	-67517.248677

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.
-10.445	-11.937	11.37	-5.238	-4.641	-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 : 0.005 / q_NPA : -0.004

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	-0.794	-0.879	3.862	-4.533	-3.261	-0.005	-0.598	-0.669	0.002
4	A	4	ASN	0	-0.031	-0.004	6.103	1.139	1.139	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.861	-0.921	9.205	-1.170	-1.170	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.025	-0.007	11.428	0.143	0.143	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.010	-0.020	15.230	-0.043	-0.043	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.048	-0.023	17.907	0.023	0.023	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.034	-0.002	21.670	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.774	-0.875	24.481	-0.238	-0.238	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.003	-0.019	26.196	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.118	-0.068	28.535	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.928	-0.961	28.188	-0.147	-0.147	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.785	0.894	23.816	0.228	0.228	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.024	-0.015	19.292	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.013	0.016	19.631	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.022	0.009	13.309	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.007	0.009	13.861	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.021	-0.005	8.527	-0.296	-0.296	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.038	-0.031	8.305	0.171	0.171	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.006	-0.026	2.851	-1.478	-0.728	0.657	-0.439	-0.969	-0.003
22	A	22	ASP	-1	-0.819	-0.905	1.838	-8.980	-12.720	10.704	-4.149	-2.815	-0.039
23	A	23	THR	0	-0.092	-0.057	3.742	2.025	2.251	0.014	-0.052	-0.188	0.000
24	A	24	PHE	0	-0.056	-0.024	6.970	0.303	0.303	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.002	0.004	9.371	0.059	0.059	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.021	0.013	13.123	0.114	0.114	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.037	0.005	14.804	0.013	0.013	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.063	-0.030	18.281	0.036	0.036	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.031	-0.023	21.243	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.002	0.012	24.962	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.053	0.029	26.706	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.790	-0.874	28.429	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.816	0.897	30.215	0.074	0.074	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.003	0.013	31.275	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.981	0.969	30.488	0.054	0.054	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.027	0.008	30.884	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.017	-0.014	27.174	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.767	0.872	23.369	0.145	0.145	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.756	-0.854	22.483	-0.156	-0.156	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.012	0.001	17.242	0.028	0.028	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.034	-0.008	16.247	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.027	0.034	11.358	0.110	0.110	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.028	-0.011	9.669	0.148	0.148	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.067	0.039	7.041	-0.146	-0.146	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.804	0.879	5.436	2.084	2.084	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.039	0.036	8.587	-0.352	-0.352	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.811	0.915	5.777	1.964	1.964	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.025	-0.037	11.442	-0.059	-0.059	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.015	0.014	11.923	0.025	0.025	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.009	0.006	15.890	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.003	0.005	19.619	0.031	0.031	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.017	0.003	21.678	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.039	-0.011	25.469	0.008	0.008	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.037	0.013	27.854	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.009	-0.008	22.903	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.915	-0.968	23.402	-0.192	-0.192	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.946	-0.978	25.080	-0.152	-0.152	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.018	0.000	21.097	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.877	-0.945	24.555	-0.210	-0.210	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.017	-0.004	23.433	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.020	-0.001	21.578	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.037	-0.019	14.528	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.821	-0.880	17.141	-0.429	-0.429	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.021	-0.011	10.773	-0.122	-0.122	0.000	0.000	0.000	0.000
65	A	65	GLY	0	-0.009	-0.005	14.679	0.111	0.111	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.012	0.005	14.811	-0.076	-0.076	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.023	0.000	17.078	0.064	0.064	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.006	-0.007	19.496	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.045	0.020	22.027	0.019	0.019	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.005	-0.015	24.454	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.031	0.007	27.257	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	TRP	0	-0.002	-0.013	30.412	0.008	0.008	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.018	-0.001	32.170	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.074	-0.040	34.250	0.008	0.008	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.036	0.029	35.754	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.031	-0.029	38.549	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.013	0.021	40.976	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.014	-0.018	43.642	0.002	0.002	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.001	0.012	46.771	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.019	0.015	50.309	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.019	-0.024	52.942	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.015	0.006	56.417	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.046	-0.027	60.146	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.009	0.012	63.410	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.010	-0.003	66.722	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.012	0.004	69.461	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.002	-0.012	71.662	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.011	0.013	71.182	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.017	-0.011	74.993	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.909	-0.958	74.844	-0.026	-0.026	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.892	-0.930	77.368	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.035	-0.009	80.432	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.798	-0.864	82.481	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.017	-0.005	84.005	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.084	-0.064	86.856	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.838	0.909	90.062	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.010	0.022	89.602	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.038	-0.019	85.671	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.007	-0.031	85.640	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.037	0.033	83.305	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.021	-0.002	80.665	0.000	0.000	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.066	-0.034	80.745	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.041	-0.030	79.069	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	0.001	75.978	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.017	0.023	70.203	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.008	-0.007	68.858	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.017	0.001	65.268	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.015	-0.007	60.757	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.004	0.002	64.393	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.014	-0.005	62.251	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.015	-0.006	58.432	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.014	0.006	56.907	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.030	-0.024	50.339	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.026	-0.001	51.321	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.016	-0.022	43.586	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.031	-0.019	45.568	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.009	-0.024	41.268	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.857	-0.894	41.167	-0.070	-0.070	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.010	-0.012	35.753	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.034	0.014	37.384	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.003	0.000	35.343	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.031	0.037	31.512	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.000	0.001	29.579	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.018	0.001	30.286	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.042	-0.027	24.015	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	126	GLN	0	-0.045	-0.028	25.186	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.822	-0.888	20.727	-0.472	-0.472	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.017	0.003	20.296	0.038	0.038	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.021	19.072	-0.059	-0.059	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.030	-0.052	15.209	0.065	0.065	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.034	-0.021	12.673	0.035	0.035	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.036	-0.047	18.152	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.031	-0.015	18.148	0.040	0.040	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.843	-0.907	20.509	-0.319	-0.319	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.095	-0.052	18.015	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.000	-0.014	21.469	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.015	0.034	21.919	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.031	0.020	20.142	-0.036	-0.036	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.977	-0.992	14.266	-0.370	-0.370	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.028	0.019	14.711	0.057	0.057	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.037	-0.001	12.868	-0.113	-0.113	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.069	-0.005	12.929	0.080	0.080	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.014	-0.019	9.811	-0.223	-0.223	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.010	0.014	10.791	0.190	0.190	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.040	-0.036	10.848	-0.096	-0.096	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.028	-0.021	12.788	0.039	0.039	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.070	0.044	15.233	0.060	0.060	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.070	-0.056	17.275	-0.041	-0.041	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.032	0.023	20.058	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.063	-0.047	21.289	0.024	0.024	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.010	0.013	23.952	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.009	-0.040	26.533	0.012	0.012	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.017	0.029	29.869	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.003	0.014	28.558	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.003	-0.014	30.547	0.008	0.008	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.018	-0.018	30.134	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.005	0.009	25.934	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.006	-0.014	22.256	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.018	0.003	19.641	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.042	0.018	16.566	0.010	0.010	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.898	0.955	15.766	0.425	0.425	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.000	0.018	11.340	0.066	0.066	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.003	-0.004	13.525	-0.041	-0.041	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.050	0.028	12.266	-0.054	-0.054	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.734	0.838	14.284	0.519	0.519	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.022	0.019	17.473	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.009	-0.012	19.222	0.025	0.025	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.052	0.032	23.052	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.011	-0.019	24.842	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.039	-0.016	27.613	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.034	-0.010	28.392	0.014	0.014	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.861	-0.925	25.599	-0.250	-0.250	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.017	-0.015	22.775	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.009	0.014	17.910	0.013	0.013	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.002	-0.013	17.368	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.019	-0.012	11.955	0.084	0.084	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.006	-0.019	14.183	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.019	0.016	11.143	-0.090	-0.090	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.951	-0.982	11.623	-0.293	-0.293	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.060	-0.034	13.054	-0.056	-0.056	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.087	0.039	8.741	0.169	0.169	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.004	-0.016	15.507	0.021	0.021	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.008	0.008	16.335	0.023	0.023	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.035	-0.007	20.591	0.046	0.046	0.000	0.000	0.000	0.000

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