FMO DATABASE

FMODB ID: 4J1MN

Calculation Name: 1T3B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1T3B

Chain ID: A

ChEMBL ID:

UniProt ID: P45111

Base Structure: X-ray

Registration Date: 2023-09-24

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2299871.053824
FMO2-HF: Nuclear repulsion	2218733.499731
FMO2-HF: Total energy	-81137.554094
FMO2-MP2: Total energy	-81375.572464

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:ASP)

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

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.
-150.933	-142.064	9.579	-7.029	-11.417	0.073

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.746 / q_NPA : -0.905

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	ALA	0	-0.013	-0.016	3.457	-8.114	-6.005	-0.002	-0.977	-1.129	0.004
4	A	5	ILE	0	0.009	0.022	2.429	-4.252	-3.579	1.776	-0.859	-1.590	-0.001
5	A	6	LYS	1	0.968	0.964	3.150	-58.406	-57.694	0.022	-0.248	-0.486	0.001
6	A	7	ARG	1	0.962	0.992	6.936	-29.023	-29.023	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.853	0.925	8.131	-29.348	-29.348	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.038	0.021	7.550	-1.047	-1.047	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.003	0.002	10.845	-0.983	-0.983	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.084	-0.048	12.931	-1.710	-1.710	0.000	0.000	0.000	0.000
11	A	12	PHE	0	-0.013	-0.007	14.118	-0.825	-0.825	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.034	-0.007	15.772	-0.351	-0.351	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.018	0.002	11.357	0.015	0.015	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.007	-0.012	13.796	0.398	0.398	0.000	0.000	0.000	0.000
15	A	16	ASN	0	-0.056	-0.050	12.609	1.351	1.351	0.000	0.000	0.000	0.000
16	A	17	ILE	0	-0.012	0.004	6.818	1.313	1.313	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.033	-0.011	6.697	3.170	3.170	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.041	-0.020	2.473	-8.987	-5.840	2.987	-2.446	-3.689	0.032
19	A	20	LYS	1	0.879	0.931	4.427	-27.666	-27.416	0.000	-0.039	-0.211	0.000
20	A	21	SER	0	0.037	0.013	5.595	1.140	1.243	-0.001	0.000	-0.101	0.000
21	A	22	SER	0	0.007	0.008	7.612	-3.758	-3.758	0.000	0.000	0.000	0.000
22	A	23	PRO	0	-0.004	-0.010	9.960	0.390	0.390	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.001	0.017	11.644	-1.708	-1.708	0.000	0.000	0.000	0.000
24	A	25	SER	0	0.032	0.016	9.737	1.679	1.679	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.011	0.004	9.085	-2.760	-2.760	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.038	-0.027	8.616	0.441	0.441	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.805	0.925	2.290	-70.116	-68.271	4.798	-2.455	-4.188	0.037
28	A	29	THR	0	0.017	-0.026	6.621	-4.497	-4.497	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.029	-0.015	7.152	4.921	4.921	0.000	0.000	0.000	0.000
30	A	31	VAL	0	0.000	0.000	8.363	-4.389	-4.389	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.036	-0.025	9.895	1.438	1.438	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.816	-0.909	12.499	18.009	18.009	0.000	0.000	0.000	0.000
33	A	34	GLN	0	0.036	0.022	15.214	-0.202	-0.202	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.008	0.008	15.454	-1.005	-1.005	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.065	-0.028	12.047	1.710	1.710	0.000	0.000	0.000	0.000
36	A	37	LEU	0	0.051	0.042	11.776	-0.942	-0.942	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.027	0.004	10.304	2.657	2.657	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.010	-0.003	7.004	-2.367	-2.367	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.008	-0.021	7.575	4.090	4.090	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.825	-0.912	4.859	51.458	51.458	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.797	-0.863	4.575	27.235	27.265	-0.001	-0.005	-0.023	0.000
42	A	43	GLY	0	0.015	0.007	6.977	-1.019	-1.019	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.825	0.919	7.755	-22.481	-22.481	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.010	-0.001	11.002	-1.719	-1.719	0.000	0.000	0.000	0.000
45	A	46	LEU	0	0.030	0.006	11.075	2.711	2.711	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.006	-0.001	12.964	-1.777	-1.777	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.938	-0.969	14.967	18.545	18.545	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.013	0.000	16.700	-1.254	-1.254	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.831	0.914	17.962	-15.160	-15.160	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.004	0.015	14.037	-0.291	-0.291	0.000	0.000	0.000	0.000
51	A	52	TYR	0	-0.012	-0.024	17.820	0.073	0.073	0.000	0.000	0.000	0.000
52	A	53	GLU	-1	-0.800	-0.902	19.842	14.307	14.307	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.033	-0.013	21.786	-0.258	-0.258	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.045	-0.023	23.835	-0.257	-0.257	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.071	-0.037	25.771	-0.357	-0.357	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.025	0.009	28.375	-0.179	-0.179	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.049	0.042	28.462	-0.381	-0.381	0.000	0.000	0.000	0.000
58	A	59	PRO	0	-0.037	-0.037	25.119	0.398	0.398	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.027	0.030	21.322	0.052	0.052	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.829	-0.914	18.688	17.453	17.453	0.000	0.000	0.000	0.000
61	A	62	VAL	0	0.020	0.007	14.233	0.134	0.134	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.009	-0.017	15.041	0.927	0.927	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.037	0.020	16.077	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.903	0.948	16.351	-15.277	-15.277	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.019	-0.008	10.947	0.469	0.469	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.001	0.008	14.319	0.479	0.479	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.032	0.014	17.213	-0.629	-0.629	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.843	-0.891	13.978	20.988	20.988	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.883	0.945	15.490	-18.223	-18.223	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.005	0.015	16.888	-0.590	-0.590	0.000	0.000	0.000	0.000
71	A	72	ASN	0	0.016	-0.003	19.709	-1.308	-1.308	0.000	0.000	0.000	0.000
72	A	73	SER	0	-0.077	-0.039	17.068	-0.380	-0.380	0.000	0.000	0.000	0.000
73	A	74	TYR	0	0.058	0.010	18.446	-0.127	-0.127	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.875	0.909	22.522	-13.007	-13.007	0.000	0.000	0.000	0.000
75	A	76	ASP	-1	-0.859	-0.912	24.616	11.808	11.808	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.804	-0.870	24.221	12.765	12.765	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.054	-0.017	24.275	-0.366	-0.366	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.001	0.011	29.028	-0.171	-0.171	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.026	-0.023	30.134	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	81	TYR	0	0.011	-0.011	33.113	-0.204	-0.204	0.000	0.000	0.000	0.000
81	A	82	PRO	0	0.011	0.001	34.501	0.041	0.041	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.013	0.022	36.055	-0.298	-0.298	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.763	0.875	38.026	-7.231	-7.231	0.000	0.000	0.000	0.000
84	A	85	ASN	0	0.036	0.001	37.286	0.013	0.013	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.881	-0.884	31.221	9.945	9.945	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.828	0.897	34.638	-8.606	-8.606	0.000	0.000	0.000	0.000
87	A	88	HIS	1	0.810	0.901	32.065	-9.118	-9.118	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.026	0.026	28.555	-0.181	-0.181	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.009	-0.001	29.003	0.383	0.383	0.000	0.000	0.000	0.000
90	A	91	THR	0	0.010	0.001	26.046	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.011	-0.001	28.914	0.062	0.062	0.000	0.000	0.000	0.000
92	A	93	PHE	0	0.017	0.025	24.819	-0.078	-0.078	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.008	-0.011	30.915	-0.306	-0.306	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.752	-0.879	34.030	8.626	8.626	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.045	0.022	36.756	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.043	-0.024	39.968	-0.236	-0.236	0.000	0.000	0.000	0.000
97	A	98	CYS	0	-0.020	0.010	38.092	0.116	0.116	0.000	0.000	0.000	0.000
98	A	99	HIS	0	0.019	0.018	41.510	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	100	TYR	0	0.060	0.016	41.103	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	102	HIS	0	0.035	0.035	39.843	-0.121	-0.121	0.000	0.000	0.000	0.000
101	A	103	LEU	0	-0.024	-0.006	42.995	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.009	-0.001	36.464	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.031	0.002	39.118	-0.137	-0.137	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.035	-0.034	41.644	-0.092	-0.092	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.074	-0.050	43.341	-0.193	-0.193	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.018	0.012	37.864	0.104	0.104	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.811	0.895	41.437	-6.744	-6.744	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.717	-0.850	43.573	6.984	6.984	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.052	-0.043	38.472	0.012	0.012	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.008	-0.017	38.043	0.158	0.158	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.849	-0.928	40.138	7.135	7.135	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.045	-0.011	41.000	-0.088	-0.088	0.000	0.000	0.000	0.000
113	A	115	GLY	0	-0.006	0.008	38.634	0.136	0.136	0.000	0.000	0.000	0.000
114	A	116	ILE	0	-0.010	-0.027	34.573	0.335	0.335	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.002	-0.024	32.015	-0.286	-0.286	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.006	0.010	32.789	0.330	0.330	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.859	0.913	24.395	-12.222	-12.222	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.016	0.013	30.241	0.269	0.269	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.003	0.002	25.266	0.230	0.230	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.026	0.018	29.506	-0.308	-0.308	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.022	-0.030	28.293	0.343	0.343	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.012	-0.002	31.353	-0.280	-0.280	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.838	0.902	33.877	-8.147	-8.147	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.022	-0.002	35.334	0.067	0.067	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.046	0.034	33.280	-0.090	-0.090	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.011	-0.003	30.261	-0.153	-0.153	0.000	0.000	0.000	0.000
127	A	129	ASN	0	-0.008	-0.010	33.691	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.058	0.042	37.123	-0.272	-0.272	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.052	0.018	39.135	0.128	0.128	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.083	0.039	39.372	0.040	0.040	0.000	0.000	0.000	0.000
131	A	133	ALA	0	0.002	0.004	34.833	0.145	0.145	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.847	0.915	35.531	-8.513	-8.513	0.000	0.000	0.000	0.000
133	A	135	GLN	0	-0.004	-0.009	37.526	0.076	0.076	0.000	0.000	0.000	0.000
134	A	136	MET	0	-0.009	0.010	34.550	0.115	0.115	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.707	-0.840	30.696	10.503	10.503	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.065	0.001	34.335	0.085	0.085	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.005	-0.004	36.191	-0.048	-0.048	0.000	0.000	0.000	0.000
138	A	140	TRP	0	0.002	-0.023	30.190	-0.143	-0.143	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.062	-0.038	31.294	0.188	0.188	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.004	0.017	33.676	-0.139	-0.139	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.914	0.935	35.875	-7.920	-7.920	0.000	0.000	0.000	0.000
142	A	144	ASP	-1	-0.862	-0.931	37.458	8.131	8.131	0.000	0.000	0.000	0.000
143	A	145	PRO	0	0.059	0.029	33.426	-0.210	-0.210	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.043	0.037	36.087	-0.074	-0.074	0.000	0.000	0.000	0.000
145	A	147	PHE	0	-0.040	-0.019	38.226	-0.185	-0.185	0.000	0.000	0.000	0.000
146	A	148	ALA	0	0.002	-0.007	38.680	-0.147	-0.147	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.002	0.000	36.400	-0.097	-0.097	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.011	0.009	39.788	-0.056	-0.056	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.817	-0.879	42.824	6.560	6.560	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.002	-0.003	41.304	-0.125	-0.125	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.825	-0.927	40.715	7.651	7.651	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.780	0.880	43.988	-6.881	-6.881	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.014	0.017	46.488	-0.169	-0.169	0.000	0.000	0.000	0.000
154	A	156	ASN	0	-0.103	-0.045	47.423	-0.139	-0.139	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.017	-0.013	42.929	0.162	0.162	0.000	0.000	0.000	0.000
156	A	158	PRO	0	-0.029	-0.001	40.589	-0.149	-0.149	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.980	0.975	43.824	-6.297	-6.297	0.000	0.000	0.000	0.000
158	A	160	GLU	-1	-0.865	-0.911	40.633	7.928	7.928	0.000	0.000	0.000	0.000
159	A	161	VAL	0	-0.008	-0.018	39.861	0.074	0.074	0.000	0.000	0.000	0.000
160	A	162	LYS	1	0.872	0.940	35.270	-8.416	-8.416	0.000	0.000	0.000	0.000
161	A	163	THR	0	0.026	-0.007	32.613	-0.153	-0.153	0.000	0.000	0.000	0.000
162	A	164	PRO	0	-0.098	-0.052	31.536	0.238	0.238	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.028	-0.019	26.369	0.419	0.419	0.000	0.000	0.000	0.000
164	A	166	ILE	0	0.037	0.029	26.332	0.503	0.503	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.022	-0.009	26.915	0.301	0.301	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.785	0.873	24.537	-12.637	-12.637	0.000	0.000	0.000	0.000
167	A	169	LYS	1	0.839	0.909	20.968	-13.689	-13.689	0.000	0.000	0.000	0.000
168	A	170	HIS	0	-0.053	-0.034	23.619	0.173	0.173	0.000	0.000	0.000	0.000
169	A	171	TYR	0	0.026	0.009	25.934	0.197	0.197	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.795	-0.891	22.881	13.143	13.143	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.018	0.002	20.065	0.444	0.444	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.045	0.010	22.747	0.165	0.165	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.023	-0.017	24.651	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	176	GLN	0	-0.024	-0.006	16.865	0.209	0.209	0.000	0.000	0.000	0.000
175	A	177	PHE	0	-0.008	-0.012	21.464	0.353	0.353	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.009	0.012	23.997	-0.296	-0.296	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.065	-0.028	26.780	-0.530	-0.530	0.000	0.000	0.000	0.000
178	A	180	ARG	1	0.941	0.958	29.348	-9.762	-9.762	0.000	0.000	0.000	0.000
179	A	181	GLY	0	0.003	0.006	32.587	-0.344	-0.344	0.000	0.000	0.000	0.000
180	A	182	THR	0	-0.037	0.013	33.445	0.216	0.216	0.000	0.000	0.000	0.000
181	A	183	PRO	0	0.036	-0.008	35.256	-0.256	-0.256	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.038	-0.029	30.918	-0.073	-0.073	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.025	-0.009	31.156	0.245	0.245	0.000	0.000	0.000	0.000
184	A	186	VAL	0	0.012	0.016	24.380	0.060	0.060	0.000	0.000	0.000	0.000
185	A	187	THR	0	0.044	0.020	27.675	-0.221	-0.221	0.000	0.000	0.000	0.000
186	A	188	SER	0	0.020	0.010	25.364	0.471	0.471	0.000	0.000	0.000	0.000
187	A	189	THR	0	0.032	0.014	23.693	0.672	0.672	0.000	0.000	0.000	0.000
188	A	190	GLY	0	-0.025	-0.029	22.146	0.620	0.620	0.000	0.000	0.000	0.000
189	A	191	GLU	-1	-0.919	-0.949	23.112	11.144	11.144	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.013	-0.020	26.345	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	193	ILE	0	0.048	0.033	28.504	-0.238	-0.238	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.007	-0.006	32.046	-0.146	-0.146	0.000	0.000	0.000	0.000
193	A	195	GLY	0	0.000	-0.012	32.652	-0.176	-0.176	0.000	0.000	0.000	0.000
194	A	196	TYR	0	-0.013	-0.008	36.294	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	LEU	0	0.027	0.026	36.751	-0.124	-0.124	0.000	0.000	0.000	0.000
196	A	198	LYS	1	0.929	0.977	39.941	-6.936	-6.936	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.031	0.010	41.034	0.097	0.097	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.037	0.005	40.926	0.147	0.147	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.839	-0.895	41.639	7.320	7.320	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.004	0.002	34.592	0.169	0.169	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.016	-0.009	36.778	0.228	0.228	0.000	0.000	0.000	0.000
202	A	204	ARG	1	0.933	0.959	37.352	-7.374	-7.374	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.016	0.001	35.584	0.163	0.163	0.000	0.000	0.000	0.000
204	A	206	LEU	0	-0.057	-0.026	31.719	0.384	0.384	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.905	-0.944	33.587	8.603	8.603	0.000	0.000	0.000	0.000
206	A	208	GLU	-1	-0.884	-0.948	35.642	8.238	8.238	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.059	-0.012	30.920	0.038	0.038	0.000	0.000	0.000	0.000
208	A	210	ALA	0	-0.077	-0.036	28.983	0.748	0.748	0.000	0.000	0.000	0.000

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