FMO DATABASE

FMODB ID: 7GN3K

Calculation Name: 1TII-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TII

Chain ID: A

ChEMBL ID:

UniProt ID: P43528

Base Structure: X-ray

Registration Date: 2023-03-13

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2030278.065343
FMO2-HF: Nuclear repulsion	1957294.070902
FMO2-HF: Total energy	-72983.994441
FMO2-MP2: Total energy	-73199.773397

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:ASN)

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

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.
-14.044	-9.343	3.775	-2.947	-5.531	-0.026

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

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 : -0.036

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	TYR	0	-0.018	-0.016	2.272	-8.541	-4.593	2.891	-2.469	-4.370	-0.025
4	A	4	PHE	0	-0.025	-0.022	5.587	1.030	1.030	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.840	0.895	9.241	1.096	1.096	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.027	0.019	12.528	0.153	0.153	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.729	-0.834	15.976	-0.858	-0.858	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.040	-0.003	18.442	0.043	0.043	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.781	0.897	18.798	0.778	0.778	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.014	0.023	20.891	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.039	0.007	20.046	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.902	-0.955	21.514	-0.253	-0.253	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.894	-0.948	23.576	-0.393	-0.393	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.024	0.020	17.840	-0.015	-0.015	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.911	0.948	20.905	0.265	0.265	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.905	0.957	22.248	0.301	0.301	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.002	0.016	22.139	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.004	0.018	21.188	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.009	-0.008	17.791	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.076	-0.023	13.995	0.072	0.072	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.055	0.037	17.006	-0.131	-0.131	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.022	-0.004	18.681	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.942	0.961	20.563	0.574	0.574	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.027	-0.007	23.748	0.044	0.044	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.034	-0.002	22.537	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.887	-0.949	25.492	-0.410	-0.410	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.978	-0.980	27.108	-0.353	-0.353	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.018	-0.018	24.182	-0.040	-0.040	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.002	-0.018	16.700	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.941	-0.994	19.874	-0.588	-0.588	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.793	0.932	22.797	0.397	0.397	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.111	0.067	25.553	0.024	0.024	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.009	-0.008	23.717	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.043	-0.014	21.257	0.026	0.026	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.008	0.004	24.380	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	ASN	0	-0.020	-0.012	26.031	0.042	0.042	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.031	-0.012	20.369	-0.041	-0.041	0.000	0.000	0.000	0.000
38	A	38	ASN	0	0.039	0.025	21.876	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.023	0.018	15.002	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	40	TYR	0	0.028	0.014	19.030	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.863	-0.938	21.086	-0.566	-0.566	0.000	0.000	0.000	0.000
42	A	42	HIS	1	0.729	0.848	15.757	1.173	1.173	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.033	-0.018	17.412	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.876	0.930	18.838	0.589	0.589	0.000	0.000	0.000	0.000
45	A	45	GLY	0	-0.004	0.018	22.211	0.055	0.055	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.005	0.006	22.137	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.072	-0.027	21.816	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.026	0.006	23.740	0.021	0.021	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.016	0.018	25.998	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.048	0.000	20.371	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.027	0.003	17.274	0.003	0.003	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.822	0.880	17.609	0.858	0.858	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.019	-0.021	17.363	-0.110	-0.110	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.047	0.026	19.239	0.056	0.056	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.831	-0.909	20.793	-0.730	-0.730	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.063	0.017	20.943	-0.039	-0.039	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.014	0.020	14.972	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.044	-0.019	13.904	0.130	0.130	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.008	0.011	13.334	-0.228	-0.228	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.050	-0.013	8.560	-0.135	-0.135	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.054	0.020	9.204	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.067	0.016	4.986	-0.210	-0.210	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.001	0.014	6.626	0.633	0.633	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.050	0.031	9.175	-0.142	-0.142	0.000	0.000	0.000	0.000
65	A	65	ARG	1	1.004	0.993	11.696	0.170	0.170	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.002	-0.006	11.732	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.060	0.023	11.689	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	HIS	0	-0.032	-0.019	13.553	0.066	0.066	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.073	-0.032	16.410	0.043	0.043	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.026	-0.001	14.015	0.040	0.040	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.017	0.011	17.635	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.010	-0.003	19.272	0.025	0.025	0.000	0.000	0.000	0.000
73	A	73	ASN	0	-0.051	-0.010	20.998	0.060	0.060	0.000	0.000	0.000	0.000
74	A	74	MET	0	-0.013	-0.010	19.808	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.036	-0.006	19.770	0.010	0.010	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.050	0.047	23.410	0.036	0.036	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.027	-0.022	25.804	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	TYR	0	-0.055	-0.011	25.337	0.019	0.019	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.051	-0.037	27.062	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.874	-0.944	24.636	-0.193	-0.193	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.011	0.000	18.463	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	82	TYR	0	-0.002	-0.012	18.229	0.064	0.064	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.001	0.009	12.938	-0.083	-0.083	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.033	-0.059	13.218	0.127	0.127	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.010	0.001	7.927	-0.194	-0.194	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.030	-0.020	7.539	0.407	0.407	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.058	0.033	4.804	-1.141	-1.141	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.006	0.002	2.429	0.115	0.596	0.886	-0.429	-0.939	-0.001
89	A	89	ALA	0	0.005	-0.001	4.547	1.288	1.455	-0.001	-0.023	-0.144	0.000
90	A	90	PRO	0	0.046	0.016	7.650	-0.434	-0.434	0.000	0.000	0.000	0.000
91	A	91	ASN	0	0.037	0.036	10.093	-0.129	-0.129	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.064	-0.015	5.997	0.079	0.079	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.057	0.019	9.125	-0.193	-0.193	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.839	-0.920	7.987	-2.745	-2.745	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.024	0.000	9.419	0.423	0.423	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.020	-0.006	11.657	0.329	0.329	0.000	0.000	0.000	0.000
97	A	97	GLY	0	-0.021	0.008	11.689	0.223	0.223	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.029	-0.004	12.740	0.198	0.198	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.005	-0.008	14.980	0.166	0.166	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.059	0.044	16.412	0.123	0.123	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.932	0.949	17.964	0.396	0.396	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.062	-0.037	20.348	0.052	0.052	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.041	-0.026	15.247	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.015	0.007	18.328	0.052	0.052	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.020	-0.008	17.348	0.104	0.104	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.034	0.029	15.231	-0.111	-0.111	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.018	-0.014	14.253	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.842	-0.918	14.061	-0.995	-0.995	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.085	-0.025	8.983	-0.210	-0.210	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.800	-0.902	9.205	-1.969	-1.969	0.000	0.000	0.000	0.000
111	A	111	TYR	0	0.013	0.012	5.277	-1.153	-1.153	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.009	0.001	9.031	0.095	0.095	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.011	0.004	11.322	-0.140	-0.140	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.011	-0.009	12.543	0.249	0.249	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.018	0.005	15.636	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.037	-0.018	15.858	0.110	0.110	0.000	0.000	0.000	0.000
117	A	117	ILE	0	-0.060	-0.031	11.308	-0.148	-0.148	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.065	0.050	13.334	0.171	0.171	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.046	-0.003	14.156	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.027	-0.013	14.286	-0.043	-0.043	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.017	0.006	8.227	0.550	0.550	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.046	-0.016	9.606	-0.292	-0.292	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.047	0.033	6.237	0.333	0.333	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.005	-0.016	10.829	0.280	0.280	0.000	0.000	0.000	0.000
125	A	125	TRP	0	0.008	0.012	13.302	-0.189	-0.189	0.000	0.000	0.000	0.000
126	A	126	TYR	0	0.007	0.014	11.931	0.172	0.172	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.929	0.961	17.046	0.060	0.060	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.011	0.001	19.100	0.044	0.044	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.025	0.006	21.807	-0.024	-0.024	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.005	-0.015	25.554	0.020	0.020	0.000	0.000	0.000	0.000
131	A	131	GLY	0	-0.011	0.012	23.799	0.011	0.011	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.001	0.011	22.961	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.013	-0.016	16.468	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.938	-0.970	20.594	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.025	-0.003	21.640	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.009	-0.014	17.869	0.016	0.016	0.000	0.000	0.000	0.000
137	A	137	MET	0	-0.052	-0.013	12.086	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.020	-0.009	16.003	0.092	0.092	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.928	0.951	13.152	-0.611	-0.611	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.000	-0.009	14.223	0.099	0.099	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.923	0.945	15.556	0.048	0.048	0.000	0.000	0.000	0.000
142	A	142	ASP	-1	-0.899	-0.950	17.458	-0.226	-0.226	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.017	0.012	7.256	0.247	0.247	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.874	0.938	12.717	0.343	0.343	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.980	0.975	10.018	-0.482	-0.482	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.936	-0.981	10.303	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.009	0.012	12.200	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.028	0.005	7.015	-0.117	-0.117	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.885	0.947	6.455	-1.500	-1.500	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.010	-0.012	5.645	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.012	0.049	5.864	0.045	0.045	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.027	-0.028	4.257	-0.597	-0.492	-0.001	-0.026	-0.078	0.000
153	A	153	ALA	0	-0.001	-0.011	4.861	0.269	0.269	0.000	0.000	0.000	0.000
154	A	154	ALA	0	-0.012	0.003	6.642	0.574	0.574	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.022	0.013	9.867	-0.278	-0.278	0.000	0.000	0.000	0.000
156	A	156	ASN	0	0.049	-0.006	11.245	-0.162	-0.162	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.905	-0.951	13.287	-0.846	-0.846	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.907	-0.960	14.788	-0.919	-0.919	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.019	-0.018	15.167	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	TYR	0	-0.056	-0.033	16.030	0.085	0.085	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.964	0.992	18.896	0.562	0.562	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.059	-0.027	16.824	0.062	0.062	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.012	0.012	19.007	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.015	-0.017	20.012	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.024	0.018	20.765	0.011	0.011	0.000	0.000	0.000	0.000
166	A	166	PRO	0	-0.018	0.001	24.881	0.015	0.015	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.864	-0.958	28.527	-0.337	-0.337	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.034	0.024	31.205	0.011	0.011	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.068	-0.020	24.869	0.011	0.011	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.047	0.004	28.073	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.028	0.017	23.946	0.009	0.009	0.000	0.000	0.000	0.000
172	A	172	TRP	0	-0.047	-0.025	23.528	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.952	-0.977	27.747	-0.259	-0.259	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.906	-0.945	25.934	-0.388	-0.388	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.015	0.028	23.699	-0.027	-0.027	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.016	-0.034	19.509	0.012	0.012	0.000	0.000	0.000	0.000
177	A	177	TRP	0	-0.001	-0.026	19.055	0.035	0.035	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.965	0.984	23.294	0.300	0.300	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.960	-0.982	24.406	-0.305	-0.305	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.063	-0.036	20.907	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.002	0.013	24.208	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.035	-0.007	25.176	0.030	0.030	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.061	-0.004	27.842	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.057	-0.033	31.286	0.008	0.008	0.000	0.000	0.000	0.000
185	A	185	CYS	0	-0.030	0.010	28.453	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.037	-0.001	29.448	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	PRO	0	-0.022	0.003	31.790	0.018	0.018	0.000	0.000	0.000	0.000

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