FMO DATABASE

FMODB ID: Z2M5N

Calculation Name: 1UUN-A-Xray315

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1456446.793024
FMO2-HF: Nuclear repulsion	1389131.398402
FMO2-HF: Total energy	-67315.394621
FMO2-MP2: Total energy	-67516.000883

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.
-236.607	-238.062	16.539	-9.069	-6.014	-0.102

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 : 1 / q_Mulliken : 0.770 / q_NPA : 0.863

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	-0.832	-0.918	3.815	-61.865	-61.074	-0.002	-0.298	-0.492	-0.001
4	A	4	ASN	0	-0.014	0.007	6.099	7.555	7.555	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.847	-0.926	9.308	-28.585	-28.585	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.013	-0.009	11.567	1.459	1.459	0.000	0.000	0.000	0.000
7	A	7	SER	0	-0.024	-0.028	15.349	-0.424	-0.424	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.028	-0.015	18.010	0.507	0.507	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.027	0.001	21.668	-0.151	-0.151	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.789	-0.882	24.564	-11.915	-11.915	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.006	-0.009	26.248	0.322	0.322	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.116	-0.064	28.825	0.442	0.442	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.948	-0.971	28.180	-10.345	-10.345	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.848	0.928	24.079	11.888	11.888	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.054	-0.027	19.461	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.011	0.011	19.551	-0.473	-0.473	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.029	0.023	13.330	0.286	0.286	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.022	0.031	13.786	-0.350	-0.350	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.025	-0.046	8.953	-2.955	-2.955	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.015	-0.004	8.218	0.701	0.701	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.042	-0.035	2.799	-10.023	-9.275	0.320	-0.404	-0.664	-0.004
22	A	22	ASP	-1	-0.864	-0.944	1.695	-109.924	-113.327	16.194	-8.221	-4.569	-0.095
23	A	23	THR	0	-0.074	-0.023	3.431	13.227	13.636	0.027	-0.146	-0.289	-0.002
24	A	24	PHE	0	-0.013	-0.012	6.868	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.011	0.009	9.177	1.950	1.950	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.031	-0.014	12.835	1.068	1.068	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.067	0.021	14.788	1.055	1.055	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.049	-0.015	18.299	-0.057	-0.057	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.043	-0.033	21.041	0.573	0.573	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.025	0.024	24.757	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.070	0.037	26.484	0.593	0.593	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.830	-0.889	28.364	-10.224	-10.224	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.813	0.894	30.188	10.099	10.099	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.040	0.045	30.932	0.330	0.330	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.978	0.961	30.333	8.866	8.866	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.026	0.005	30.324	-0.206	-0.206	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.024	-0.015	27.074	-0.054	-0.054	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.760	0.871	23.088	11.993	11.993	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.773	-0.883	22.306	-12.870	-12.870	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.018	0.012	17.074	0.021	0.021	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.023	-0.012	15.799	0.531	0.531	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.020	0.030	11.416	0.301	0.301	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.010	-0.003	9.526	1.540	1.540	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.046	0.028	7.029	-1.847	-1.847	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.858	0.925	5.652	42.862	42.862	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.057	0.041	8.226	-2.433	-2.433	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.863	0.926	6.718	38.218	38.218	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.016	-0.022	11.517	-0.440	-0.440	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.015	0.008	12.039	-0.245	-0.245	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.008	0.006	16.073	0.308	0.308	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.005	0.004	19.820	0.283	0.283	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.017	0.009	21.806	0.249	0.249	0.000	0.000	0.000	0.000
53	A	53	PRO	0	-0.004	-0.021	25.574	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.047	0.023	27.834	-0.135	-0.135	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.046	-0.010	22.892	-0.153	-0.153	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.929	-0.974	23.843	-13.123	-13.123	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.948	-0.979	25.300	-10.752	-10.752	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.062	-0.021	21.122	0.216	0.216	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.903	-0.955	24.684	-11.769	-11.769	0.000	0.000	0.000	0.000
60	A	60	GLY	0	-0.015	-0.012	22.798	0.077	0.077	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.005	0.018	21.402	0.256	0.256	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.022	-0.015	13.976	-0.599	-0.599	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.842	-0.901	17.293	-14.732	-14.732	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.027	-0.008	10.573	-1.497	-1.497	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.010	0.004	14.686	1.266	1.266	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.015	0.009	14.996	-1.056	-1.056	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.025	0.028	17.258	0.669	0.669	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.001	-0.001	19.406	-0.757	-0.757	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.007	0.004	22.004	0.628	0.628	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.007	-0.006	24.210	-0.411	-0.411	0.000	0.000	0.000	0.000
71	A	71	PRO	0	-0.030	0.003	26.988	0.295	0.295	0.000	0.000	0.000	0.000
72	A	72	TRP	0	0.002	-0.005	30.335	0.426	0.426	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.063	0.026	31.910	-0.428	-0.428	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.058	-0.026	34.212	0.238	0.238	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.037	0.026	35.877	-0.155	-0.155	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.027	-0.029	38.521	0.128	0.128	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.030	0.026	40.900	-0.034	-0.034	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.031	-0.025	43.575	0.102	0.102	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.013	-0.005	46.697	0.108	0.108	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.017	0.006	50.201	0.055	0.055	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.035	-0.015	52.886	0.066	0.066	0.000	0.000	0.000	0.000
82	A	82	TYR	0	0.065	0.007	56.373	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.051	-0.012	59.942	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.012	0.010	63.141	0.027	0.027	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.005	0.005	66.362	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.002	-0.015	69.380	0.089	0.089	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.014	-0.008	71.462	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.003	0.024	71.058	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.034	-0.020	74.855	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.923	-0.966	75.042	-4.384	-4.384	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.889	-0.929	77.165	-4.154	-4.154	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.027	-0.011	80.203	0.042	0.042	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.830	-0.886	82.473	-3.653	-3.653	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.005	-0.014	84.108	0.014	0.014	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.082	-0.065	87.008	0.043	0.043	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.876	0.933	89.869	3.658	3.658	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.000	0.035	89.355	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.034	-0.029	85.318	0.022	0.022	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.001	-0.040	85.449	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.074	0.044	82.982	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.013	-0.007	80.298	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.047	-0.029	80.826	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.035	-0.014	78.755	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.007	0.011	74.967	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	105	ILE	0	0.018	0.020	70.074	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.027	-0.020	68.785	0.036	0.036	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.015	0.003	65.226	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.009	-0.015	61.248	0.077	0.077	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.012	0.007	64.277	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.026	-0.005	61.696	0.025	0.025	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.011	-0.008	58.078	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.008	0.010	56.701	0.015	0.015	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.017	-0.011	50.162	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.033	-0.003	51.198	0.029	0.029	0.000	0.000	0.000	0.000
115	A	115	ILE	0	0.006	-0.010	43.211	-0.094	-0.094	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.020	0.015	45.973	0.144	0.144	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.043	-0.023	40.766	-0.146	-0.146	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.902	-0.933	41.213	-7.279	-7.279	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.020	-0.025	35.413	-0.259	-0.259	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.019	0.014	37.415	0.245	0.245	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.025	-0.021	35.397	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.025	0.016	31.870	0.096	0.096	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.044	-0.021	29.717	0.217	0.217	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.005	0.015	30.105	0.024	0.024	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.060	-0.036	23.928	-0.318	-0.318	0.000	0.000	0.000	0.000
126	A	126	GLN	0	0.046	0.024	25.102	0.137	0.137	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.868	-0.934	21.006	-15.422	-15.422	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.027	0.000	20.045	0.646	0.646	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.035	0.012	19.144	-0.913	-0.913	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.053	-0.058	15.136	0.882	0.882	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.036	-0.021	12.976	0.239	0.239	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.041	-0.059	18.096	-0.463	-0.463	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.028	-0.016	18.372	0.636	0.636	0.000	0.000	0.000	0.000
134	A	134	ASP	-1	-0.865	-0.923	20.763	-12.927	-12.927	0.000	0.000	0.000	0.000
135	A	135	VAL	0	-0.103	-0.047	17.888	-0.597	-0.597	0.000	0.000	0.000	0.000
136	A	136	SER	0	0.033	0.011	21.345	0.362	0.362	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.018	0.026	21.778	-0.448	-0.448	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.039	0.008	20.403	-0.568	-0.568	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.980	-0.988	14.790	-20.238	-20.238	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.051	0.034	14.838	0.813	0.813	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.026	0.006	12.724	-1.218	-1.218	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.079	-0.019	12.821	0.480	0.480	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.025	-0.011	10.008	-2.427	-2.427	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.021	0.021	10.665	2.481	2.481	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.027	-0.024	10.824	-2.712	-2.712	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.007	-0.018	12.610	0.886	0.886	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.044	0.033	14.900	1.518	1.518	0.000	0.000	0.000	0.000
148	A	148	HIS	0	-0.062	-0.041	16.888	-0.662	-0.662	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.015	0.020	19.669	0.173	0.173	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.066	-0.048	21.017	0.222	0.222	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.015	0.011	23.977	0.167	0.167	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.014	-0.044	26.572	0.079	0.079	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.013	0.022	29.872	0.113	0.113	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.012	0.002	28.196	0.131	0.131	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.010	-0.013	30.199	0.057	0.057	0.000	0.000	0.000	0.000
156	A	156	GLY	0	-0.026	-0.026	29.665	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.019	0.009	25.620	-0.165	-0.165	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.041	-0.016	21.638	0.163	0.163	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.020	0.016	19.529	-0.608	-0.608	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.017	0.005	16.375	0.503	0.503	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.896	0.948	15.829	15.218	15.218	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.015	0.020	11.379	1.089	1.089	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.017	0.004	13.793	-0.389	-0.389	0.000	0.000	0.000	0.000
164	A	164	ALA	0	0.022	0.008	12.001	-0.741	-0.741	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.792	0.885	14.072	16.077	16.077	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.018	0.017	17.424	-0.427	-0.427	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.028	-0.023	18.988	0.435	0.435	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.060	0.033	22.770	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.031	-0.011	24.906	0.332	0.332	0.000	0.000	0.000	0.000
170	A	170	THR	0	-0.053	-0.032	27.840	0.475	0.475	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.034	-0.018	28.183	0.368	0.368	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.830	-0.919	25.626	-11.749	-11.749	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.031	-0.011	22.673	-0.467	-0.467	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.036	0.031	17.810	0.215	0.215	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.035	-0.032	17.339	-0.177	-0.177	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.010	-0.003	12.169	0.851	0.851	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.003	-0.017	14.487	-0.156	-0.156	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.005	-0.005	11.296	-1.215	-1.215	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.957	-0.982	11.242	-20.647	-20.647	0.000	0.000	0.000	0.000
180	A	180	PRO	0	-0.063	-0.036	12.583	-0.898	-0.898	0.000	0.000	0.000	0.000
181	A	181	TRP	0	0.057	0.030	8.444	0.437	0.437	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.004	-0.023	15.194	1.260	1.260	0.000	0.000	0.000	0.000
183	A	183	MET	0	-0.024	0.002	15.992	-0.110	-0.110	0.000	0.000	0.000	0.000
184	A	184	ASN	-1	-0.927	-0.935	20.373	-12.269	-12.269	0.000	0.000	0.000	0.000

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