FMO DATABASE

FMODB ID: 4J89N

Calculation Name: 3A3T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3A3T

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K189

Base Structure: X-ray

Registration Date: 2023-09-23

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2145048.118625
FMO2-HF: Nuclear repulsion	2068650.516472
FMO2-HF: Total energy	-76397.602153
FMO2-MP2: Total energy	-76618.780431

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:-4:ASP)

Summations of interaction energy for fragment #1(A:-4: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.
41.963	46.252	4.308	-4.41	-4.186	0.055

Interaction energy analysis for fragmet #1(A:-4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.924 / q_NPA : -0.988

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	-2	ASP	-1	-0.910	-0.945	3.475	33.803	35.506	0.013	-0.872	-0.845	0.002
4	A	-1	LYS	1	0.912	0.945	6.022	-28.211	-28.211	0.000	0.000	0.000	0.000
5	A	24	ALA	0	-0.007	-0.015	8.342	-0.381	-0.381	0.000	0.000	0.000	0.000
6	A	25	GLY	0	-0.026	-0.016	11.705	0.106	0.106	0.000	0.000	0.000	0.000
7	A	26	LEU	0	-0.049	-0.028	7.490	-0.162	-0.162	0.000	0.000	0.000	0.000
8	A	27	VAL	0	0.034	0.019	7.861	2.455	2.455	0.000	0.000	0.000	0.000
9	A	28	GLU	-1	-0.857	-0.931	8.365	30.396	30.396	0.000	0.000	0.000	0.000
10	A	29	GLY	0	-0.026	-0.011	10.115	-1.169	-1.169	0.000	0.000	0.000	0.000
11	A	30	GLN	0	-0.114	-0.057	13.001	-2.231	-2.231	0.000	0.000	0.000	0.000
12	A	31	ASN	0	-0.005	-0.010	12.093	-0.260	-0.260	0.000	0.000	0.000	0.000
13	A	32	TYR	0	0.002	-0.007	6.192	0.510	0.510	0.000	0.000	0.000	0.000
14	A	33	THR	0	0.000	-0.017	12.358	0.609	0.609	0.000	0.000	0.000	0.000
15	A	34	VAL	0	0.007	0.014	8.328	0.265	0.265	0.000	0.000	0.000	0.000
16	A	35	LEU	0	-0.036	-0.011	11.313	-1.902	-1.902	0.000	0.000	0.000	0.000
17	A	36	ALA	0	0.000	0.000	12.786	1.464	1.464	0.000	0.000	0.000	0.000
18	A	37	ASN	0	-0.027	-0.024	14.515	0.949	0.949	0.000	0.000	0.000	0.000
19	A	38	PRO	0	0.013	0.005	12.588	-0.550	-0.550	0.000	0.000	0.000	0.000
20	A	39	ILE	0	-0.013	0.001	15.097	-1.297	-1.297	0.000	0.000	0.000	0.000
21	A	40	PRO	0	-0.035	-0.022	17.303	0.589	0.589	0.000	0.000	0.000	0.000
22	A	41	GLN	0	0.008	-0.002	16.046	0.221	0.221	0.000	0.000	0.000	0.000
23	A	42	GLN	0	-0.014	-0.021	19.701	-0.392	-0.392	0.000	0.000	0.000	0.000
24	A	43	GLN	0	-0.010	0.001	21.745	-0.621	-0.621	0.000	0.000	0.000	0.000
25	A	44	ALA	0	0.008	-0.002	19.809	0.700	0.700	0.000	0.000	0.000	0.000
26	A	45	GLY	0	-0.027	-0.013	18.477	0.780	0.780	0.000	0.000	0.000	0.000
27	A	46	LYS	1	0.848	0.941	18.421	-12.990	-12.990	0.000	0.000	0.000	0.000
28	A	47	VAL	0	0.003	0.007	14.147	0.785	0.785	0.000	0.000	0.000	0.000
29	A	48	GLU	-1	-0.729	-0.819	16.521	14.662	14.662	0.000	0.000	0.000	0.000
30	A	49	VAL	0	0.005	0.000	16.839	1.166	1.166	0.000	0.000	0.000	0.000
31	A	50	LEU	0	-0.006	-0.015	18.700	-1.010	-1.010	0.000	0.000	0.000	0.000
32	A	51	GLU	-1	-0.884	-0.948	20.450	12.643	12.643	0.000	0.000	0.000	0.000
33	A	52	PHE	0	0.019	0.003	20.876	-0.594	-0.594	0.000	0.000	0.000	0.000
34	A	53	PHE	0	0.020	-0.015	24.871	-0.050	-0.050	0.000	0.000	0.000	0.000
35	A	54	GLY	0	0.086	0.018	28.096	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	55	TYR	0	-0.012	-0.033	31.720	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	56	PHE	0	0.000	-0.006	31.906	-0.289	-0.289	0.000	0.000	0.000	0.000
38	A	57	CYS	0	-0.025	0.017	28.650	0.244	0.244	0.000	0.000	0.000	0.000
39	A	58	PRO	0	0.015	-0.004	32.743	0.083	0.083	0.000	0.000	0.000	0.000
40	A	59	HIS	0	0.029	0.007	28.206	-0.145	-0.145	0.000	0.000	0.000	0.000
41	A	61	ALA	0	0.009	0.011	29.678	0.068	0.068	0.000	0.000	0.000	0.000
42	A	62	HIS	0	-0.041	-0.024	31.014	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	63	LEU	0	-0.003	0.011	23.835	0.075	0.075	0.000	0.000	0.000	0.000
44	A	64	GLU	-1	-0.787	-0.884	27.680	10.439	10.439	0.000	0.000	0.000	0.000
45	A	65	PRO	0	-0.021	-0.009	29.299	0.114	0.114	0.000	0.000	0.000	0.000
46	A	66	VAL	0	-0.017	-0.003	25.608	0.045	0.045	0.000	0.000	0.000	0.000
47	A	67	LEU	0	0.019	0.001	22.258	0.334	0.334	0.000	0.000	0.000	0.000
48	A	68	SER	0	-0.019	-0.034	25.548	0.328	0.328	0.000	0.000	0.000	0.000
49	A	69	LYS	1	0.907	0.931	28.026	-9.680	-9.680	0.000	0.000	0.000	0.000
50	A	70	HIS	1	0.792	0.891	19.718	-14.529	-14.529	0.000	0.000	0.000	0.000
51	A	71	ALA	0	0.071	0.027	23.823	0.324	0.324	0.000	0.000	0.000	0.000
52	A	72	LYS	1	0.904	0.963	24.881	-10.066	-10.066	0.000	0.000	0.000	0.000
53	A	73	SER	0	-0.098	-0.038	24.258	-0.144	-0.144	0.000	0.000	0.000	0.000
54	A	74	PHE	0	-0.002	0.004	20.868	0.532	0.532	0.000	0.000	0.000	0.000
55	A	75	LYS	1	0.877	0.944	15.570	-18.775	-18.775	0.000	0.000	0.000	0.000
56	A	76	ASP	-1	-0.858	-0.934	21.910	12.704	12.704	0.000	0.000	0.000	0.000
57	A	77	ASP	-1	-0.904	-0.944	17.321	17.541	17.541	0.000	0.000	0.000	0.000
58	A	78	MET	0	-0.014	0.010	17.087	1.295	1.295	0.000	0.000	0.000	0.000
59	A	79	TYR	0	-0.023	-0.042	20.133	-0.863	-0.863	0.000	0.000	0.000	0.000
60	A	80	LEU	0	0.043	0.025	21.120	0.662	0.662	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.696	0.844	21.287	-14.799	-14.799	0.000	0.000	0.000	0.000
62	A	82	THR	0	0.020	0.008	23.718	0.249	0.249	0.000	0.000	0.000	0.000
63	A	83	GLU	-1	-0.803	-0.892	24.749	11.905	11.905	0.000	0.000	0.000	0.000
64	A	84	HIS	0	-0.027	-0.021	27.363	-0.069	-0.069	0.000	0.000	0.000	0.000
65	A	85	VAL	0	0.024	0.017	26.843	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	86	VAL	0	-0.030	-0.028	29.395	-0.490	-0.490	0.000	0.000	0.000	0.000
67	A	87	TRP	0	0.014	-0.019	27.774	-0.225	-0.225	0.000	0.000	0.000	0.000
68	A	88	GLN	0	-0.050	-0.042	32.667	-0.081	-0.081	0.000	0.000	0.000	0.000
69	A	89	LYS	1	0.950	0.958	36.267	-7.593	-7.593	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.849	-0.911	38.975	7.848	7.848	0.000	0.000	0.000	0.000
71	A	91	MET	0	-0.039	0.013	33.728	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	92	LEU	0	0.071	0.044	35.365	0.087	0.087	0.000	0.000	0.000	0.000
73	A	93	THR	0	-0.049	-0.018	37.245	0.058	0.058	0.000	0.000	0.000	0.000
74	A	94	LEU	0	-0.013	-0.009	36.163	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	95	ALA	0	0.062	0.037	33.202	0.087	0.087	0.000	0.000	0.000	0.000
76	A	96	ARG	1	0.812	0.912	34.568	-7.692	-7.692	0.000	0.000	0.000	0.000
77	A	97	LEU	0	-0.042	-0.023	37.378	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	98	ALA	0	0.028	0.014	32.593	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	99	ALA	0	0.026	0.024	33.851	0.081	0.081	0.000	0.000	0.000	0.000
80	A	100	ALA	0	-0.016	-0.011	34.796	-0.039	-0.039	0.000	0.000	0.000	0.000
81	A	101	VAL	0	-0.014	-0.006	35.054	-0.184	-0.184	0.000	0.000	0.000	0.000
82	A	102	ASP	-1	-0.847	-0.908	31.212	10.393	10.393	0.000	0.000	0.000	0.000
83	A	103	MET	0	-0.112	-0.040	34.139	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	104	ALA	0	-0.031	-0.014	36.904	-0.129	-0.129	0.000	0.000	0.000	0.000
85	A	105	ALA	0	-0.052	-0.042	37.710	-0.235	-0.235	0.000	0.000	0.000	0.000
86	A	106	ALA	0	0.058	0.040	33.473	0.118	0.118	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.927	-0.962	33.883	8.974	8.974	0.000	0.000	0.000	0.000
88	A	108	SER	0	-0.072	-0.038	36.086	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	109	LYS	1	0.863	0.923	29.624	-10.780	-10.780	0.000	0.000	0.000	0.000
90	A	110	ASP	-1	-0.830	-0.886	32.093	9.896	9.896	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.006	-0.014	34.543	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	112	ALA	0	-0.001	0.009	37.450	-0.176	-0.176	0.000	0.000	0.000	0.000
93	A	113	ASN	0	0.045	0.005	32.003	-0.428	-0.428	0.000	0.000	0.000	0.000
94	A	114	SER	0	-0.003	0.017	35.995	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	115	HIS	0	-0.063	-0.047	37.316	-0.258	-0.258	0.000	0.000	0.000	0.000
96	A	116	ILE	0	-0.024	-0.007	37.610	-0.179	-0.179	0.000	0.000	0.000	0.000
97	A	117	PHE	0	0.029	0.006	31.147	-0.135	-0.135	0.000	0.000	0.000	0.000
98	A	118	ASP	-1	-0.906	-0.920	37.326	7.507	7.507	0.000	0.000	0.000	0.000
99	A	119	ALA	0	0.014	0.004	40.382	-0.165	-0.165	0.000	0.000	0.000	0.000
100	A	120	MET	0	-0.059	-0.017	38.740	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	121	VAL	0	-0.009	0.003	36.023	-0.111	-0.111	0.000	0.000	0.000	0.000
102	A	122	ASN	0	-0.045	-0.038	39.360	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	123	GLN	0	-0.047	-0.012	42.415	-0.215	-0.215	0.000	0.000	0.000	0.000
104	A	124	LYS	1	0.821	0.912	41.648	-7.815	-7.815	0.000	0.000	0.000	0.000
105	A	125	ILE	0	0.020	0.017	44.366	-0.141	-0.141	0.000	0.000	0.000	0.000
106	A	126	LYS	1	0.948	0.977	43.275	-6.828	-6.828	0.000	0.000	0.000	0.000
107	A	127	LEU	0	0.056	0.009	40.737	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	128	GLN	0	0.053	0.027	40.079	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	129	ASN	0	-0.046	-0.031	41.723	-0.027	-0.027	0.000	0.000	0.000	0.000
110	A	130	PRO	0	0.079	0.035	44.475	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	131	GLU	-1	-0.951	-0.957	46.182	6.100	6.100	0.000	0.000	0.000	0.000
112	A	132	VAL	0	-0.021	-0.017	46.814	-0.071	-0.071	0.000	0.000	0.000	0.000
113	A	133	LEU	0	0.011	0.007	41.822	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	134	LYS	1	0.870	0.911	45.707	-6.693	-6.693	0.000	0.000	0.000	0.000
115	A	135	LYS	1	0.812	0.894	47.935	-6.187	-6.187	0.000	0.000	0.000	0.000
116	A	136	TRP	0	0.054	0.024	41.969	-0.024	-0.024	0.000	0.000	0.000	0.000
117	A	137	LEU	0	0.031	0.010	42.469	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	138	GLY	0	-0.028	0.000	46.572	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	139	GLU	-1	-0.869	-0.930	49.677	6.067	6.067	0.000	0.000	0.000	0.000
120	A	140	GLN	0	-0.064	-0.021	44.767	0.043	0.043	0.000	0.000	0.000	0.000
121	A	141	THR	0	-0.034	-0.018	47.750	-0.053	-0.053	0.000	0.000	0.000	0.000
122	A	142	ALA	0	-0.004	0.003	44.039	0.014	0.014	0.000	0.000	0.000	0.000
123	A	143	PHE	0	0.027	0.013	41.770	0.141	0.141	0.000	0.000	0.000	0.000
124	A	144	ASP	-1	-0.819	-0.915	43.457	6.838	6.838	0.000	0.000	0.000	0.000
125	A	145	GLY	0	0.033	0.011	44.506	0.104	0.104	0.000	0.000	0.000	0.000
126	A	146	LYS	1	0.888	0.934	45.729	-6.271	-6.271	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.909	0.967	41.387	-7.726	-7.726	0.000	0.000	0.000	0.000
128	A	148	VAL	0	0.018	0.006	40.326	0.085	0.085	0.000	0.000	0.000	0.000
129	A	149	LEU	0	-0.013	-0.002	42.702	0.089	0.089	0.000	0.000	0.000	0.000
130	A	150	ALA	0	0.019	0.008	45.310	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	151	ALA	0	0.011	0.012	40.283	0.007	0.007	0.000	0.000	0.000	0.000
132	A	152	TYR	0	0.000	-0.008	40.811	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	153	GLU	-1	-0.870	-0.921	42.352	6.660	6.660	0.000	0.000	0.000	0.000
134	A	154	SER	0	-0.073	-0.023	42.077	-0.031	-0.031	0.000	0.000	0.000	0.000
135	A	155	PRO	0	0.042	-0.010	42.242	0.132	0.132	0.000	0.000	0.000	0.000
136	A	156	GLU	-1	-0.805	-0.886	36.649	8.932	8.932	0.000	0.000	0.000	0.000
137	A	157	SER	0	0.019	0.014	37.141	0.288	0.288	0.000	0.000	0.000	0.000
138	A	158	GLN	0	-0.031	-0.037	36.769	0.006	0.006	0.000	0.000	0.000	0.000
139	A	159	ALA	0	0.017	0.018	36.334	0.159	0.159	0.000	0.000	0.000	0.000
140	A	160	ARG	1	0.844	0.898	32.862	-9.215	-9.215	0.000	0.000	0.000	0.000
141	A	161	ALA	0	0.018	0.012	32.113	0.339	0.339	0.000	0.000	0.000	0.000
142	A	162	ASP	-1	-0.844	-0.917	33.023	9.021	9.021	0.000	0.000	0.000	0.000
143	A	163	LYS	1	0.777	0.874	25.482	-12.121	-12.121	0.000	0.000	0.000	0.000
144	A	164	MET	0	-0.009	0.016	28.488	0.293	0.293	0.000	0.000	0.000	0.000
145	A	165	GLN	0	-0.032	-0.026	28.547	0.124	0.124	0.000	0.000	0.000	0.000
146	A	166	GLU	-1	-0.788	-0.867	26.429	12.474	12.474	0.000	0.000	0.000	0.000
147	A	167	LEU	0	-0.015	-0.003	23.200	0.487	0.487	0.000	0.000	0.000	0.000
148	A	168	THR	0	-0.020	-0.026	24.378	0.483	0.483	0.000	0.000	0.000	0.000
149	A	169	GLU	-1	-0.893	-0.932	25.658	10.605	10.605	0.000	0.000	0.000	0.000
150	A	170	THR	0	-0.072	-0.039	22.632	0.187	0.187	0.000	0.000	0.000	0.000
151	A	171	PHE	0	-0.059	-0.040	18.743	0.392	0.392	0.000	0.000	0.000	0.000
152	A	172	GLN	0	-0.062	-0.017	21.204	0.995	0.995	0.000	0.000	0.000	0.000
153	A	173	ILE	0	0.003	0.009	20.856	0.256	0.256	0.000	0.000	0.000	0.000
154	A	174	ASP	-1	-0.896	-0.939	23.884	12.564	12.564	0.000	0.000	0.000	0.000
155	A	175	GLY	0	0.017	0.013	24.835	-0.500	-0.500	0.000	0.000	0.000	0.000
156	A	176	THR	0	-0.087	-0.017	25.209	0.184	0.184	0.000	0.000	0.000	0.000
157	A	177	PRO	0	0.022	-0.028	24.526	-0.432	-0.432	0.000	0.000	0.000	0.000
158	A	178	THR	0	-0.030	-0.022	19.925	0.450	0.450	0.000	0.000	0.000	0.000
159	A	179	VAL	0	0.003	0.007	18.251	-0.230	-0.230	0.000	0.000	0.000	0.000
160	A	180	ILE	0	-0.015	-0.001	15.156	0.891	0.891	0.000	0.000	0.000	0.000
161	A	181	VAL	0	0.023	0.011	13.134	-0.985	-0.985	0.000	0.000	0.000	0.000
162	A	182	GLY	0	0.046	0.015	12.547	1.931	1.931	0.000	0.000	0.000	0.000
163	A	183	GLY	0	-0.038	-0.002	13.081	0.920	0.920	0.000	0.000	0.000	0.000
164	A	184	LYS	1	0.866	0.917	6.444	-43.978	-43.978	0.000	0.000	0.000	0.000
165	A	185	TYR	0	-0.034	-0.042	5.543	0.849	0.849	0.000	0.000	0.000	0.000
166	A	186	LYS	1	0.889	0.931	11.897	-18.232	-18.232	0.000	0.000	0.000	0.000
167	A	187	VAL	0	0.018	0.005	14.430	1.049	1.049	0.000	0.000	0.000	0.000
168	A	188	GLU	-1	-0.845	-0.873	15.469	16.682	16.682	0.000	0.000	0.000	0.000
169	A	189	PHE	0	-0.031	-0.027	17.557	0.048	0.048	0.000	0.000	0.000	0.000
170	A	190	ALA	0	0.000	0.021	20.224	-0.465	-0.465	0.000	0.000	0.000	0.000
171	A	191	ASP	-1	-0.822	-0.880	21.966	12.173	12.173	0.000	0.000	0.000	0.000
172	A	192	TRP	0	0.038	-0.007	22.720	0.616	0.616	0.000	0.000	0.000	0.000
173	A	193	GLU	-1	-0.889	-0.956	23.201	11.809	11.809	0.000	0.000	0.000	0.000
174	A	194	SER	0	-0.074	-0.074	20.243	0.739	0.739	0.000	0.000	0.000	0.000
175	A	195	GLY	0	0.030	0.010	18.667	0.956	0.956	0.000	0.000	0.000	0.000
176	A	196	MET	0	-0.024	-0.010	18.117	0.979	0.979	0.000	0.000	0.000	0.000
177	A	197	ASN	0	-0.008	-0.002	17.139	0.353	0.353	0.000	0.000	0.000	0.000
178	A	198	THR	0	-0.005	0.005	13.089	1.173	1.173	0.000	0.000	0.000	0.000
179	A	199	ILE	0	0.001	0.003	13.566	1.638	1.638	0.000	0.000	0.000	0.000
180	A	200	ASP	-1	-0.835	-0.904	14.765	17.358	17.358	0.000	0.000	0.000	0.000
181	A	201	LEU	0	-0.044	-0.023	10.758	1.022	1.022	0.000	0.000	0.000	0.000
182	A	202	LEU	0	0.038	0.013	9.283	2.511	2.511	0.000	0.000	0.000	0.000
183	A	203	ALA	0	-0.021	-0.010	10.345	1.987	1.987	0.000	0.000	0.000	0.000
184	A	204	ASP	-1	-0.811	-0.899	10.693	21.477	21.477	0.000	0.000	0.000	0.000
185	A	205	LYS	1	0.858	0.944	2.042	-101.398	-98.968	4.296	-3.536	-3.189	0.053
186	A	206	VAL	0	0.006	-0.003	7.166	3.688	3.688	0.000	0.000	0.000	0.000
187	A	207	ARG	1	0.807	0.869	9.387	-20.851	-20.851	0.000	0.000	0.000	0.000
188	A	208	GLU	-1	-0.882	-0.940	6.812	26.803	26.803	0.000	0.000	0.000	0.000
189	A	209	GLU	-1	-0.774	-0.839	4.779	56.667	56.823	-0.001	-0.002	-0.152	0.000
190	A	210	GLN	0	-0.045	-0.026	7.921	-1.682	-1.682	0.000	0.000	0.000	0.000
191	A	211	LYS	1	0.726	0.872	10.843	-28.035	-28.035	0.000	0.000	0.000	0.000
192	A	212	ALA	0	-0.012	0.003	9.324	0.397	0.397	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:ASP)