FMO DATABASE

FMODB ID: 98GN2

Calculation Name: 4Z85-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z85

Chain ID: A

ChEMBL ID:

UniProt ID: A4UVY1

Base Structure: X-ray

Registration Date: 2023-09-20

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2178212.065182
FMO2-HF: Nuclear repulsion	2098084.112866
FMO2-HF: Total energy	-80127.952316
FMO2-MP2: Total energy	-80357.186342

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:2:THR)

Summations of interaction energy for fragment #1(A:2:THR)

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.
-0.825	1.537	0.249	-0.953	-1.657	-0.001

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.016

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	4	ILE	0	0.013	-0.001	2.697	-1.122	1.219	0.250	-0.950	-1.641	-0.001
4	A	5	ALA	0	0.018	0.022	4.895	0.114	0.135	-0.001	-0.003	-0.016	0.000
5	A	6	MET	0	0.054	0.002	8.614	0.072	0.072	0.000	0.000	0.000	0.000
6	A	7	SER	0	-0.012	-0.009	11.251	0.039	0.039	0.000	0.000	0.000	0.000
7	A	8	GLY	0	-0.001	0.009	11.422	0.056	0.056	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.031	0.008	8.872	0.030	0.030	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.074	0.012	12.883	0.028	0.028	0.000	0.000	0.000	0.000
10	A	11	ASN	0	0.030	-0.017	15.145	-0.071	-0.071	0.000	0.000	0.000	0.000
11	A	12	MET	0	0.061	0.045	16.824	-0.044	-0.044	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.076	0.050	11.625	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.880	0.944	12.276	0.258	0.258	0.000	0.000	0.000	0.000
14	A	15	TYR	0	0.025	0.020	13.592	-0.072	-0.072	0.000	0.000	0.000	0.000
15	A	16	TRP	0	0.023	0.007	13.022	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.001	0.006	7.577	-0.057	-0.057	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.008	0.023	11.128	-0.110	-0.110	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.056	-0.036	13.800	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.007	-0.004	12.562	0.058	0.058	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.073	-0.042	9.967	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.015	0.009	11.939	0.018	0.018	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.001	0.011	15.447	0.059	0.059	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.013	-0.002	17.803	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	25	ARG	1	0.796	0.890	17.472	0.498	0.498	0.000	0.000	0.000	0.000
25	A	26	PRO	0	0.046	0.042	22.275	0.013	0.013	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.006	-0.029	25.937	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.025	0.020	28.057	0.013	0.013	0.000	0.000	0.000	0.000
28	A	29	LEU	0	-0.007	-0.006	31.012	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.013	0.001	33.077	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	THR	0	0.032	0.019	35.516	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.018	-0.017	39.108	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.030	0.010	41.046	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	ASN	0	0.036	0.017	43.871	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.020	-0.022	45.186	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.881	-0.928	48.072	-0.075	-0.075	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.053	-0.018	48.748	0.002	0.002	0.000	0.000	0.000	0.000
37	A	38	LEU	0	0.004	0.019	44.626	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	CYS	0	0.032	0.013	41.882	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.039	-0.002	38.865	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.024	-0.012	37.271	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ALA	0	-0.009	0.001	32.724	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	PRO	0	-0.003	0.009	29.219	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	TYR	0	0.009	-0.009	27.463	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	45	SER	0	0.019	0.002	23.223	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.071	-0.029	23.174	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.009	-0.008	24.156	0.021	0.021	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.015	0.009	24.407	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.009	0.004	27.559	0.006	0.006	0.000	0.000	0.000	0.000
49	A	50	MET	0	-0.106	-0.064	26.772	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.023	0.011	30.950	0.000	0.000	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.936	-0.977	33.839	-0.138	-0.138	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.971	-0.948	37.087	-0.090	-0.090	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.021	-0.004	38.997	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	PRO	0	0.006	0.006	37.524	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.007	0.018	35.049	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.005	-0.007	31.686	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.007	0.002	27.637	0.007	0.007	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.023	0.002	28.563	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.071	-0.027	25.568	0.010	0.010	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.001	-0.002	27.643	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.833	-0.911	26.403	-0.228	-0.228	0.000	0.000	0.000	0.000
62	A	63	HIS	1	0.869	0.938	29.418	0.149	0.149	0.000	0.000	0.000	0.000
63	A	75	LYS	1	0.841	0.901	32.360	0.146	0.146	0.000	0.000	0.000	0.000
64	A	76	ASP	-1	-0.844	-0.931	34.759	-0.108	-0.108	0.000	0.000	0.000	0.000
65	A	77	THR	0	-0.024	-0.007	34.690	0.000	0.000	0.000	0.000	0.000	0.000
66	A	78	LEU	0	0.030	0.012	33.652	0.003	0.003	0.000	0.000	0.000	0.000
67	A	79	LYS	1	0.871	0.928	36.581	0.090	0.090	0.000	0.000	0.000	0.000
68	A	80	ASN	0	0.017	-0.003	40.012	0.008	0.008	0.000	0.000	0.000	0.000
69	A	81	ILE	0	-0.017	-0.005	36.285	0.003	0.003	0.000	0.000	0.000	0.000
70	A	82	ILE	0	-0.057	-0.030	37.981	0.003	0.003	0.000	0.000	0.000	0.000
71	A	83	GLU	-1	-0.862	-0.917	41.463	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	84	ARG	1	0.889	0.941	44.033	0.086	0.086	0.000	0.000	0.000	0.000
73	A	85	GLU	-1	-0.938	-0.963	42.662	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	86	GLN	0	-0.011	-0.018	42.855	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	87	PHE	0	-0.034	-0.035	35.520	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	88	VAL	0	0.015	0.020	39.262	0.000	0.000	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.027	-0.002	33.310	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	90	ASN	0	-0.028	-0.022	35.864	0.010	0.010	0.000	0.000	0.000	0.000
79	A	91	MET	0	0.000	0.006	33.041	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	92	VAL	0	0.034	0.001	30.666	0.008	0.008	0.000	0.000	0.000	0.000
81	A	93	ASP	-1	-0.784	-0.895	31.551	-0.155	-0.155	0.000	0.000	0.000	0.000
82	A	94	GLU	-1	-0.741	-0.833	32.862	-0.164	-0.164	0.000	0.000	0.000	0.000
83	A	95	ARG	1	0.810	0.906	34.255	0.128	0.128	0.000	0.000	0.000	0.000
84	A	96	ILE	0	0.001	-0.004	34.686	0.006	0.006	0.000	0.000	0.000	0.000
85	A	97	ALA	0	0.010	0.020	30.930	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	98	GLU	-1	-0.889	-0.946	32.010	-0.163	-0.163	0.000	0.000	0.000	0.000
87	A	99	ARG	1	0.866	0.918	33.600	0.113	0.113	0.000	0.000	0.000	0.000
88	A	100	MET	0	-0.014	0.007	28.333	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	101	VAL	0	-0.012	-0.017	28.484	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	102	LEU	0	0.014	0.017	30.819	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	103	CYS	0	-0.010	0.011	33.777	0.007	0.007	0.000	0.000	0.000	0.000
92	A	104	GLY	0	-0.059	-0.022	30.107	0.001	0.001	0.000	0.000	0.000	0.000
93	A	105	SER	0	-0.065	-0.037	30.296	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	106	ASP	-1	-0.935	-0.982	31.342	-0.134	-0.134	0.000	0.000	0.000	0.000
95	A	107	PHE	0	0.041	0.007	33.214	0.007	0.007	0.000	0.000	0.000	0.000
96	A	108	PRO	0	-0.026	0.033	34.843	0.006	0.006	0.000	0.000	0.000	0.000
97	A	109	SER	0	-0.067	-0.050	36.955	0.003	0.003	0.000	0.000	0.000	0.000
98	A	110	HIS	0	-0.057	-0.032	40.322	0.008	0.008	0.000	0.000	0.000	0.000
99	A	111	ILE	0	-0.006	0.006	40.267	0.005	0.005	0.000	0.000	0.000	0.000
100	A	112	SER	0	-0.022	-0.026	41.161	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	113	GLU	-1	-0.735	-0.865	36.527	-0.125	-0.125	0.000	0.000	0.000	0.000
102	A	114	ALA	0	-0.023	-0.016	39.675	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.891	-0.940	41.421	-0.082	-0.082	0.000	0.000	0.000	0.000
104	A	116	ALA	0	-0.049	-0.017	40.370	0.002	0.002	0.000	0.000	0.000	0.000
105	A	117	VAL	0	-0.065	-0.037	36.875	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	118	GLY	0	0.007	0.016	40.099	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	119	PHE	0	-0.082	-0.066	36.321	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	120	ASP	-1	-0.846	-0.906	42.306	-0.084	-0.084	0.000	0.000	0.000	0.000
109	A	121	LEU	0	-0.029	-0.023	42.752	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	122	THR	0	-0.042	-0.033	45.674	0.005	0.005	0.000	0.000	0.000	0.000
111	A	123	PRO	0	-0.009	-0.013	46.607	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	124	SER	0	-0.038	-0.029	45.094	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	125	THR	0	-0.058	-0.034	47.524	0.005	0.005	0.000	0.000	0.000	0.000
114	A	126	THR	0	-0.090	-0.083	46.486	0.003	0.003	0.000	0.000	0.000	0.000
115	A	127	ILE	0	-0.103	-0.047	43.348	0.001	0.001	0.000	0.000	0.000	0.000
116	A	128	ASP	-1	-0.835	-0.913	47.829	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	129	VAL	0	-0.089	-0.026	42.086	0.000	0.000	0.000	0.000	0.000	0.000
118	A	130	PRO	0	0.040	0.048	44.761	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.925	0.969	41.880	0.094	0.094	0.000	0.000	0.000	0.000
120	A	132	ILE	0	0.023	0.002	37.785	0.004	0.004	0.000	0.000	0.000	0.000
121	A	133	THR	0	0.014	-0.001	41.733	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	134	ASP	-1	-0.823	-0.893	40.636	-0.105	-0.105	0.000	0.000	0.000	0.000
123	A	135	ALA	0	-0.036	-0.012	38.401	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	136	PRO	0	-0.054	-0.026	35.596	0.006	0.006	0.000	0.000	0.000	0.000
125	A	137	ILE	0	0.030	0.000	36.111	0.005	0.005	0.000	0.000	0.000	0.000
126	A	138	ALA	0	-0.013	-0.001	37.626	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	139	TRP	0	0.010	0.001	32.620	0.000	0.000	0.000	0.000	0.000	0.000
128	A	140	GLU	-1	-0.705	-0.819	39.186	-0.095	-0.095	0.000	0.000	0.000	0.000
129	A	141	CYS	0	-0.052	-0.025	38.428	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	142	LYS	1	1.012	1.013	40.824	0.090	0.090	0.000	0.000	0.000	0.000
131	A	143	LEU	0	-0.046	-0.017	38.068	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	144	TYR	0	-0.007	0.018	37.588	0.003	0.003	0.000	0.000	0.000	0.000
133	A	145	LYS	1	0.953	0.954	36.242	0.121	0.121	0.000	0.000	0.000	0.000
134	A	146	ILE	0	0.020	0.019	34.321	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	147	ILE	0	-0.044	-0.015	31.397	0.008	0.008	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.826	-0.891	31.638	-0.144	-0.144	0.000	0.000	0.000	0.000
137	A	149	PHE	0	-0.056	-0.024	22.283	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	150	SER	0	-0.012	-0.045	26.922	0.001	0.001	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.978	0.976	29.053	0.106	0.106	0.000	0.000	0.000	0.000
140	A	152	GLN	0	-0.002	0.015	26.800	0.007	0.007	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.869	0.944	24.124	0.251	0.251	0.000	0.000	0.000	0.000
142	A	154	SER	0	0.010	-0.009	28.763	0.007	0.007	0.000	0.000	0.000	0.000
143	A	155	MET	0	-0.049	-0.017	27.557	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	156	VAL	0	0.030	0.018	30.330	0.013	0.013	0.000	0.000	0.000	0.000
145	A	157	PHE	0	0.010	-0.004	30.221	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	158	GLY	0	0.033	0.020	34.423	0.010	0.010	0.000	0.000	0.000	0.000
147	A	159	GLU	-1	-0.885	-0.961	36.417	-0.110	-0.110	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.049	-0.033	35.725	0.002	0.002	0.000	0.000	0.000	0.000
149	A	161	VAL	0	-0.020	-0.013	39.865	0.004	0.004	0.000	0.000	0.000	0.000
150	A	162	ALA	0	0.009	0.006	42.916	0.004	0.004	0.000	0.000	0.000	0.000
151	A	163	MET	0	-0.042	-0.020	38.060	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	164	TYR	0	0.009	0.014	41.759	0.007	0.007	0.000	0.000	0.000	0.000
153	A	165	PHE	0	0.029	-0.013	39.099	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	166	ARG	1	0.852	0.925	40.841	0.110	0.110	0.000	0.000	0.000	0.000
155	A	167	GLU	-1	-0.883	-0.938	43.566	-0.081	-0.081	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.798	-0.887	42.399	-0.102	-0.102	0.000	0.000	0.000	0.000
157	A	169	LEU	0	-0.077	-0.049	38.121	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	170	ILE	0	-0.013	0.000	40.586	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.851	-0.919	43.082	-0.084	-0.084	0.000	0.000	0.000	0.000
160	A	172	GLU	-1	-0.909	-0.968	44.996	-0.079	-0.079	0.000	0.000	0.000	0.000
161	A	173	GLU	-1	-0.906	-0.946	47.415	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	174	LYS	1	0.804	0.893	42.811	0.093	0.093	0.000	0.000	0.000	0.000
163	A	175	LEU	0	0.020	0.016	44.166	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	176	ARG	1	0.866	0.935	39.306	0.100	0.100	0.000	0.000	0.000	0.000
165	A	177	VAL	0	0.061	0.039	36.542	0.003	0.003	0.000	0.000	0.000	0.000
166	A	178	ARG	1	0.855	0.932	38.630	0.094	0.094	0.000	0.000	0.000	0.000
167	A	179	VAL	0	-0.008	-0.016	32.861	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.932	-0.956	34.464	-0.143	-0.143	0.000	0.000	0.000	0.000
169	A	181	LEU	0	-0.010	-0.007	35.773	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	182	PHE	0	0.027	0.028	32.886	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	183	GLN	0	-0.017	-0.010	32.042	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	184	PRO	0	-0.010	0.011	29.386	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	185	TYR	0	-0.053	-0.050	27.428	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	186	GLY	0	0.006	0.012	24.008	0.001	0.001	0.000	0.000	0.000	0.000
175	A	187	ARG	1	0.829	0.912	21.113	0.335	0.335	0.000	0.000	0.000	0.000
176	A	188	LEU	0	0.042	0.017	17.160	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	189	GLY	0	0.040	0.022	15.579	0.023	0.023	0.000	0.000	0.000	0.000
178	A	190	GLY	0	0.031	0.011	16.643	0.029	0.029	0.000	0.000	0.000	0.000
179	A	191	PRO	0	-0.039	-0.005	18.731	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	192	ASN	0	-0.010	-0.008	18.415	0.052	0.052	0.000	0.000	0.000	0.000
181	A	193	TYR	0	0.055	0.008	21.676	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	194	CYS	0	-0.019	-0.003	21.656	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	195	ARG	1	0.910	0.933	23.665	0.193	0.193	0.000	0.000	0.000	0.000
184	A	196	THR	0	-0.031	-0.026	26.340	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	197	THR	0	0.043	0.008	28.076	0.011	0.011	0.000	0.000	0.000	0.000
186	A	198	ASP	-1	-0.957	-0.955	25.348	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	199	ARG	1	0.791	0.867	26.125	0.170	0.170	0.000	0.000	0.000	0.000
188	A	200	VAL	0	0.038	0.014	24.646	0.012	0.012	0.000	0.000	0.000	0.000
189	A	201	ARG	1	0.943	0.976	27.806	0.123	0.123	0.000	0.000	0.000	0.000
190	A	202	LEU	0	0.023	0.005	23.780	0.005	0.005	0.000	0.000	0.000	0.000
191	A	203	THR	0	-0.024	-0.008	27.946	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	204	VAL	0	0.023	0.006	27.827	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	205	PRO	0	-0.039	-0.004	28.885	0.008	0.008	0.000	0.000	0.000	0.000
194	A	206	THR	0	0.044	0.004	31.978	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	207	PHE	0	-0.039	-0.015	33.315	0.005	0.005	0.000	0.000	0.000	0.000
196	A	208	LEU	0	0.025	0.012	30.828	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	209	PRO	0	0.004	0.009	26.917	0.007	0.007	0.000	0.000	0.000	0.000
198	A	210	SER	0	0.023	-0.009	28.775	0.000	0.000	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.040	-0.007	25.244	0.006	0.006	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.012	0.017	26.290	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)