FMO DATABASE

FMODB ID: NN22Q

Calculation Name: 1YNA-A-Xray372

Preferred Name:

Target Type:

Ligand Name: pyroglutamic acid

ligand 3-letter code: PCA

PDB ID: 1YNA

Chain ID: A

ChEMBL ID:

UniProt ID: O43097

Base Structure: X-ray

Registration Date: 2023-09-22

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2169093.855945
FMO2-HF: Nuclear repulsion	2094870.23143
FMO2-HF: Total energy	-74223.624514
FMO2-MP2: Total energy	-74443.876518

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:PCA)

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

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.
-9.655	-6.495	5.013	-3.468	-4.705	0.013

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.044

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	THR	0	-0.021	0.008	3.855	-0.290	1.465	-0.015	-0.875	-0.865	0.001
4	A	4	PRO	0	-0.004	0.003	6.008	0.389	0.389	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.002	0.005	8.831	0.022	0.022	0.000	0.000	0.000	0.000
6	A	6	SER	0	-0.032	-0.010	12.043	0.156	0.156	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.738	-0.820	14.450	-0.612	-0.612	0.000	0.000	0.000	0.000
8	A	8	GLY	0	-0.015	0.007	17.933	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	TRP	0	-0.024	-0.007	20.505	0.019	0.019	0.000	0.000	0.000	0.000
10	A	10	HIS	0	0.011	0.013	18.874	-0.072	-0.072	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.806	-0.895	20.992	-0.277	-0.277	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.034	-0.017	23.784	0.025	0.025	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.012	0.006	22.926	0.018	0.018	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.061	-0.062	22.201	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.023	-0.032	15.070	0.055	0.055	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.038	-0.045	17.448	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	17	TRP	0	-0.013	-0.018	8.395	0.222	0.222	0.000	0.000	0.000	0.000
18	A	18	TRP	0	-0.013	-0.006	13.500	-0.089	-0.089	0.000	0.000	0.000	0.000
19	A	19	SER	0	0.024	0.006	9.508	-0.197	-0.197	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.776	-0.883	11.358	-1.490	-1.490	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.036	-0.010	8.037	0.148	0.148	0.000	0.000	0.000	0.000
22	A	22	GLY	0	-0.041	-0.013	7.733	-0.241	-0.241	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.012	0.007	7.978	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.035	0.004	1.911	-7.665	-6.540	5.030	-2.559	-3.596	0.012
25	A	25	ALA	0	0.021	-0.010	4.522	2.038	2.264	-0.001	-0.023	-0.202	0.000
26	A	26	THR	0	-0.015	0.004	4.453	-0.942	-0.888	-0.001	-0.011	-0.042	0.000
27	A	27	TYR	0	-0.018	-0.018	6.419	0.683	0.683	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.039	-0.042	9.224	-0.260	-0.260	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.011	0.016	11.621	0.104	0.104	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.029	-0.013	14.745	0.039	0.039	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.880	-0.950	17.419	-0.242	-0.242	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.018	-0.010	21.139	0.016	0.016	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.029	0.021	22.260	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.039	-0.021	18.667	0.002	0.002	0.000	0.000	0.000	0.000
35	A	35	TYR	0	-0.017	-0.012	15.393	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.800	-0.883	12.396	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.008	0.003	11.033	-0.211	-0.211	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.031	-0.012	8.974	0.317	0.317	0.000	0.000	0.000	0.000
39	A	39	TRP	0	-0.019	-0.012	7.743	-0.475	-0.475	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.013	-0.001	7.406	0.638	0.638	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.851	-0.928	8.453	-0.767	-0.767	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.028	-0.023	8.120	-0.332	-0.332	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.002	-0.009	10.216	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.060	-0.030	12.092	0.140	0.140	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.032	-0.013	9.793	-0.287	-0.287	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.038	0.009	13.111	0.199	0.199	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.028	0.011	15.086	-0.137	-0.137	0.000	0.000	0.000	0.000
48	A	48	GLY	0	-0.002	0.000	16.058	0.081	0.081	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.809	0.894	18.135	0.383	0.383	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.007	0.003	20.900	0.032	0.032	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.011	-0.008	24.616	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.023	0.012	25.250	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.016	0.016	27.824	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.020	-0.023	30.206	0.006	0.006	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.022	-0.015	30.903	0.014	0.014	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.045	0.021	33.813	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.030	-0.014	36.170	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.886	0.951	30.583	0.228	0.228	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.014	0.017	34.100	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.006	0.012	27.979	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	HIS	0	-0.035	-0.033	29.505	0.008	0.008	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.011	0.006	24.986	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.860	-0.926	25.320	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.019	0.017	22.494	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.065	-0.030	19.318	0.028	0.028	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.038	-0.012	18.701	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.054	-0.030	17.669	0.050	0.050	0.000	0.000	0.000	0.000
68	A	68	PRO	0	0.025	0.030	16.682	0.032	0.032	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.050	-0.029	15.392	0.018	0.018	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.059	0.017	16.127	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.001	0.000	18.124	0.027	0.027	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.021	0.009	17.046	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.006	0.008	18.714	0.064	0.064	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.000	0.011	20.023	-0.050	-0.050	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.022	0.003	22.496	0.037	0.037	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.007	0.021	23.953	-0.028	-0.028	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.046	-0.045	20.912	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.037	0.009	25.186	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	TRP	0	0.033	0.016	23.344	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.042	-0.014	28.265	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.832	0.884	26.846	0.365	0.365	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.067	-0.034	33.117	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.017	0.011	35.936	0.012	0.012	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.003	-0.013	28.525	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.052	-0.022	31.262	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.739	-0.806	23.642	-0.481	-0.481	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.039	-0.031	27.864	0.025	0.025	0.000	0.000	0.000	0.000
88	A	88	TYR	0	-0.019	-0.032	22.916	-0.022	-0.022	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.028	-0.013	28.104	0.024	0.024	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.016	-0.013	25.397	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.714	-0.820	26.689	-0.134	-0.134	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.021	-0.042	24.200	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.062	0.023	22.992	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.019	0.037	21.375	0.036	0.036	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.045	-0.040	21.810	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.011	-0.003	23.070	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.734	-0.811	24.517	-0.190	-0.190	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.045	0.023	23.571	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.038	-0.028	25.513	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.086	-0.070	28.010	0.022	0.022	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.010	-0.010	29.175	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.061	-0.026	31.757	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.076	-0.033	33.230	0.016	0.016	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.854	-0.932	36.703	-0.125	-0.125	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.054	-0.029	37.572	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.000	0.017	39.959	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.050	-0.038	39.076	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.005	-0.004	38.579	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.889	-0.942	39.533	-0.082	-0.082	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.056	-0.015	37.196	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.822	-0.910	35.453	-0.131	-0.131	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.001	0.021	36.775	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.053	-0.078	35.783	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.004	0.009	37.828	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.023	-0.046	31.836	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.838	0.899	31.208	0.138	0.138	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.000	0.005	34.532	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.053	0.013	34.986	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.818	0.896	33.439	0.190	0.190	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.014	0.014	29.180	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.046	-0.052	32.066	0.005	0.005	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.879	0.961	23.035	0.424	0.424	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.038	0.003	29.541	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	ASN	0	-0.053	-0.033	28.845	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.019	0.018	24.701	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.001	-0.014	20.403	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.003	-0.002	22.825	0.020	0.020	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.015	0.006	23.038	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.828	-0.867	24.387	-0.382	-0.382	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.008	0.012	23.940	0.025	0.025	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.056	-0.028	24.983	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.022	-0.007	26.123	0.050	0.050	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.013	-0.008	28.801	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	134	PHE	0	-0.044	-0.012	25.256	0.010	0.010	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.741	-0.839	31.331	-0.218	-0.218	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.010	-0.002	25.490	0.002	0.002	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.025	-0.023	30.385	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.047	0.004	25.029	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.007	0.001	31.256	0.021	0.021	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.026	-0.017	29.097	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.804	0.908	30.902	0.120	0.120	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.091	-0.050	31.655	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.831	-0.874	32.957	-0.061	-0.061	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.820	0.916	26.202	0.095	0.095	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.804	0.892	28.818	0.139	0.139	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.008	-0.017	24.723	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.011	0.003	26.012	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.015	0.003	28.586	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.009	-0.003	30.514	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.010	0.004	30.000	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.030	0.006	32.999	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	152	THR	0	-0.002	-0.017	31.656	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.019	0.011	34.564	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.063	0.033	34.920	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.022	0.001	32.378	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.818	-0.886	37.466	-0.117	-0.117	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.035	-0.017	39.009	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	TRP	0	-0.028	-0.035	31.595	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.001	0.003	39.121	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.786	0.872	42.108	0.119	0.119	0.000	0.000	0.000	0.000
161	A	162	ALA	0	-0.021	0.007	40.636	0.006	0.006	0.000	0.000	0.000	0.000
162	A	163	GLY	0	-0.032	-0.013	42.763	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.050	-0.015	36.396	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.021	0.006	39.035	0.006	0.006	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.008	0.017	36.947	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.050	-0.033	38.353	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.049	0.046	36.325	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.892	-0.941	34.504	-0.225	-0.225	0.000	0.000	0.000	0.000
169	A	170	HIS	0	-0.031	-0.020	31.663	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	171	TYR	0	-0.045	-0.023	23.410	0.022	0.022	0.000	0.000	0.000	0.000
171	A	172	TYR	0	-0.003	-0.013	20.960	0.036	0.036	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.006	-0.008	26.032	0.016	0.016	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.037	-0.014	19.980	0.010	0.010	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.013	0.011	23.022	0.020	0.020	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.003	-0.007	19.387	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	177	THR	0	-0.016	-0.007	16.761	0.080	0.080	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.872	-0.938	16.424	-0.618	-0.618	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.016	0.026	14.030	0.124	0.124	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.025	-0.012	14.285	-0.163	-0.163	0.000	0.000	0.000	0.000
180	A	181	PHE	0	-0.025	-0.015	13.298	0.096	0.096	0.000	0.000	0.000	0.000
181	A	182	SER	0	-0.035	-0.016	12.894	0.108	0.108	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.025	-0.012	11.487	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.025	0.003	11.802	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.074	-0.046	12.067	0.026	0.026	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.011	-0.002	14.328	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.897	0.947	15.288	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.005	0.019	17.677	0.058	0.058	0.000	0.000	0.000	0.000
188	A	189	THR	0	0.004	-0.002	20.153	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.044	-0.020	22.473	0.020	0.020	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.003	-0.007	25.123	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.843	-0.920	28.590	-0.185	-0.185	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.040	-0.018	31.718	0.009	0.009	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.047	-0.014	34.864	0.013	0.013	0.000	0.000	0.000	0.000

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