FMO DATABASE

FMODB ID: QNY3Y

Calculation Name: 1A04-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A04

Chain ID: A

ChEMBL ID:

UniProt ID: P0AF28

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2369134.584366
FMO2-HF: Nuclear repulsion	2288913.70029
FMO2-HF: Total energy	-80220.884075
FMO2-MP2: Total energy	-80452.643934

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:5:GLU)

Summations of interaction energy for fragment #1(A:5:GLU)

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.
41.992	44.328	0.6	-1.186	-1.75	0.005

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.988 / q_NPA : -1.000

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	7	ALA	0	-0.044	-0.016	3.904	4.256	5.524	-0.006	-0.636	-0.625	0.002
4	A	8	THR	0	-0.001	-0.030	5.723	-3.470	-3.470	0.000	0.000	0.000	0.000
5	A	9	ILE	0	0.006	-0.002	8.207	-1.634	-1.634	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.024	0.014	11.914	0.212	0.212	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.011	-0.004	14.828	-0.631	-0.631	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.016	0.007	18.071	-0.168	-0.168	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.786	-0.889	21.455	12.655	12.655	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.863	-0.941	24.215	10.525	10.525	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.023	0.026	26.207	-0.318	-0.318	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.065	0.015	25.606	0.231	0.231	0.000	0.000	0.000	0.000
13	A	17	MET	0	0.006	0.020	25.215	0.373	0.373	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.031	0.028	23.553	0.195	0.195	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.772	0.865	20.403	-13.073	-13.073	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.037	-0.033	20.530	0.606	0.606	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.014	0.010	21.061	0.338	0.338	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.018	0.004	17.648	0.470	0.470	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.843	0.895	16.345	-14.607	-14.607	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.015	-0.003	16.196	0.756	0.756	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.006	0.010	17.283	0.340	0.340	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.004	0.003	11.559	0.556	0.556	0.000	0.000	0.000	0.000
23	A	27	SER	0	-0.108	-0.061	12.349	0.860	0.860	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.059	-0.027	13.906	-0.319	-0.319	0.000	0.000	0.000	0.000
25	A	29	ALA	0	0.009	0.010	12.124	-0.396	-0.396	0.000	0.000	0.000	0.000
26	A	30	PRO	0	-0.006	-0.014	8.739	1.297	1.297	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.866	-0.899	6.012	28.463	28.463	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.027	-0.012	6.725	2.042	2.042	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.012	-0.007	6.676	-1.410	-1.410	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.014	-0.001	9.091	0.314	0.314	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.021	-0.020	7.910	0.851	0.851	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.014	0.005	11.027	-0.447	-0.447	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.800	-0.881	14.810	15.259	15.259	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.020	-0.004	18.319	-0.231	-0.231	0.000	0.000	0.000	0.000
35	A	39	SER	0	-0.012	-0.003	21.707	0.155	0.155	0.000	0.000	0.000	0.000
36	A	40	ASN	0	0.022	-0.003	25.172	-0.419	-0.419	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.066	0.029	25.031	0.483	0.483	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.837	-0.917	24.700	11.287	11.287	0.000	0.000	0.000	0.000
39	A	43	GLN	0	0.004	0.002	21.365	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.031	-0.004	20.618	0.694	0.694	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.004	-0.004	20.101	0.863	0.863	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.816	-0.898	20.809	13.810	13.810	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.040	-0.002	16.994	0.736	0.736	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.013	0.004	16.137	1.337	1.337	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.846	-0.917	15.668	15.813	15.813	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.096	-0.061	16.065	0.857	0.857	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.028	-0.014	12.033	1.105	1.105	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.731	-0.812	10.838	25.391	25.391	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.038	0.040	9.988	2.511	2.511	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.803	-0.880	7.106	35.712	35.712	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.035	-0.007	10.495	-1.817	-1.817	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.002	0.004	13.539	0.488	0.488	0.000	0.000	0.000	0.000
53	A	57	LEU	0	0.008	0.007	16.687	-0.615	-0.615	0.000	0.000	0.000	0.000
54	A	58	LEU	0	-0.005	0.005	19.139	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.751	-0.871	22.509	10.702	10.702	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.013	-0.010	25.626	-0.203	-0.203	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.059	-0.052	28.764	-0.336	-0.336	0.000	0.000	0.000	0.000
58	A	62	MET	0	-0.007	0.029	25.952	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	63	PRO	0	-0.006	-0.010	30.254	-0.277	-0.277	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.034	0.022	32.778	0.160	0.160	0.000	0.000	0.000	0.000
61	A	65	MET	0	-0.080	-0.039	34.432	-0.250	-0.250	0.000	0.000	0.000	0.000
62	A	66	ASN	0	0.017	0.005	31.523	-0.178	-0.178	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.051	0.030	29.603	0.244	0.244	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.004	-0.010	28.973	0.355	0.355	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.786	-0.876	30.057	9.966	9.966	0.000	0.000	0.000	0.000
66	A	70	THR	0	-0.021	-0.004	25.878	0.233	0.233	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.024	-0.018	24.199	0.476	0.476	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.796	-0.856	25.707	10.540	10.540	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.837	0.914	26.742	-9.945	-9.945	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.049	-0.022	19.969	0.419	0.419	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.800	0.894	18.593	-14.417	-14.417	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.944	-0.969	23.630	10.989	10.989	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.719	0.864	20.255	-13.560	-13.560	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.049	-0.035	18.940	0.220	0.220	0.000	0.000	0.000	0.000
75	A	79	LEU	0	-0.024	-0.012	16.190	1.131	1.131	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.099	-0.091	12.454	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.020	0.027	13.273	0.307	0.307	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.746	0.851	13.767	-21.137	-21.137	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.002	0.001	16.238	0.442	0.442	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.011	-0.005	18.227	-0.597	-0.597	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.006	0.004	20.414	0.113	0.113	0.000	0.000	0.000	0.000
82	A	86	PHE	0	0.040	0.009	20.618	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	87	SER	0	-0.006	-0.007	25.394	-0.322	-0.322	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.024	0.004	29.211	0.065	0.065	0.000	0.000	0.000	0.000
85	A	89	SER	0	-0.091	-0.062	32.339	-0.335	-0.335	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.021	0.002	32.704	0.234	0.234	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.035	0.006	34.853	-0.164	-0.164	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.895	-0.950	34.383	8.624	8.624	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.792	-0.890	33.874	9.058	9.058	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.797	-0.876	32.700	9.016	9.016	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.021	-0.006	28.442	0.356	0.356	0.000	0.000	0.000	0.000
92	A	96	VAL	0	-0.001	-0.003	29.349	0.367	0.367	0.000	0.000	0.000	0.000
93	A	97	THR	0	-0.028	-0.030	30.963	0.140	0.140	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.011	0.004	27.189	0.160	0.160	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.031	-0.010	24.945	0.365	0.365	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.843	0.909	27.313	-8.739	-8.739	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.771	0.845	29.221	-9.693	-9.693	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.021	0.010	25.364	0.111	0.111	0.000	0.000	0.000	0.000
99	A	103	ALA	0	-0.015	0.004	22.801	0.708	0.708	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.771	-0.908	19.235	15.377	15.377	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.005	-0.004	21.286	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.009	-0.021	22.493	0.083	0.083	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.002	0.002	20.512	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.038	0.026	25.125	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.748	0.839	26.938	-10.487	-10.487	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.928	-0.965	28.109	9.786	9.786	0.000	0.000	0.000	0.000
107	A	111	MET	0	-0.043	-0.009	23.970	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.841	-0.925	26.628	10.403	10.403	0.000	0.000	0.000	0.000
109	A	113	PRO	0	-0.007	-0.005	23.464	0.522	0.522	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.826	-0.912	22.078	12.323	12.323	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.856	-0.911	22.108	11.943	11.943	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.022	-0.009	21.006	0.506	0.506	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.017	0.011	15.952	0.707	0.707	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.760	0.855	17.437	-11.479	-11.479	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.006	0.011	18.174	0.668	0.668	0.000	0.000	0.000	0.000
116	A	120	LEU	0	0.001	-0.014	15.844	0.620	0.620	0.000	0.000	0.000	0.000
117	A	121	HIS	0	-0.055	-0.035	10.898	0.066	0.066	0.000	0.000	0.000	0.000
118	A	122	GLN	0	-0.022	-0.022	13.329	0.896	0.896	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.009	-0.012	14.686	0.667	0.667	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.025	0.000	10.572	0.582	0.582	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.004	-0.011	9.005	2.193	2.193	0.000	0.000	0.000	0.000
122	A	126	GLY	0	0.006	0.021	10.284	0.351	0.351	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.942	-0.981	13.577	17.653	17.653	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.033	-0.011	15.968	-0.513	-0.513	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.007	0.011	18.425	0.152	0.152	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.003	0.007	21.875	-0.068	-0.068	0.000	0.000	0.000	0.000
127	A	131	SER	0	0.020	0.015	25.104	-0.139	-0.139	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.818	-0.922	28.021	10.132	10.132	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.042	-0.014	31.148	-0.256	-0.256	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.006	-0.012	29.473	-0.204	-0.204	0.000	0.000	0.000	0.000
131	A	135	THR	0	0.011	0.000	29.411	0.103	0.103	0.000	0.000	0.000	0.000
132	A	136	PRO	0	-0.007	-0.003	30.655	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	137	VAL	0	-0.003	-0.001	33.139	-0.160	-0.160	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.016	0.003	27.516	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.022	-0.008	31.489	0.005	0.005	0.000	0.000	0.000	0.000
136	A	140	ALA	0	-0.048	-0.024	33.006	-0.108	-0.108	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.055	-0.022	32.540	-0.202	-0.202	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.053	0.000	29.150	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.810	-0.888	32.989	9.644	9.644	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.790	0.860	29.140	-10.219	-10.219	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.836	-0.927	31.584	9.999	9.999	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.034	0.007	28.179	0.363	0.363	0.000	0.000	0.000	0.000
143	A	154	ASN	0	-0.084	-0.047	28.843	0.369	0.369	0.000	0.000	0.000	0.000
144	A	155	GLN	0	0.001	0.016	28.180	0.032	0.032	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.042	-0.007	23.710	0.509	0.509	0.000	0.000	0.000	0.000
146	A	157	THR	0	0.007	-0.025	22.477	-0.136	-0.136	0.000	0.000	0.000	0.000
147	A	158	PRO	0	0.030	-0.009	23.555	0.262	0.262	0.000	0.000	0.000	0.000
148	A	159	ARG	1	0.842	0.915	16.223	-18.000	-18.000	0.000	0.000	0.000	0.000
149	A	160	GLU	-1	-0.725	-0.830	19.147	14.892	14.892	0.000	0.000	0.000	0.000
150	A	161	ARG	1	0.903	0.953	20.778	-11.615	-11.615	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.847	-0.911	18.890	15.458	15.458	0.000	0.000	0.000	0.000
152	A	163	ILE	0	-0.001	-0.003	14.624	0.324	0.324	0.000	0.000	0.000	0.000
153	A	164	LEU	0	0.020	0.006	18.114	0.166	0.166	0.000	0.000	0.000	0.000
154	A	165	LYS	1	0.938	0.976	20.968	-13.260	-13.260	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.041	-0.012	15.730	-0.316	-0.316	0.000	0.000	0.000	0.000
156	A	167	ILE	0	0.014	0.001	15.199	0.233	0.233	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.003	-0.003	18.172	-0.232	-0.232	0.000	0.000	0.000	0.000
158	A	169	GLN	0	-0.065	-0.032	19.220	-0.316	-0.316	0.000	0.000	0.000	0.000
159	A	170	GLY	0	0.076	0.038	18.402	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	171	LEU	0	-0.049	-0.020	14.102	0.706	0.706	0.000	0.000	0.000	0.000
161	A	172	PRO	0	0.045	0.040	9.883	0.205	0.205	0.000	0.000	0.000	0.000
162	A	173	ASN	0	0.034	0.001	8.185	-2.487	-2.487	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.926	0.960	2.284	-57.550	-56.644	0.605	-0.495	-1.017	0.003
164	A	175	MET	0	-0.057	-0.008	7.351	-0.742	-0.742	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.019	-0.016	10.995	-1.128	-1.128	0.000	0.000	0.000	0.000
166	A	177	ALA	0	0.027	0.008	8.106	-1.235	-1.235	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.966	0.981	9.773	-24.214	-24.214	0.000	0.000	0.000	0.000
168	A	179	ARG	1	0.849	0.921	11.202	-19.177	-19.177	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.043	-0.018	13.519	-1.741	-1.741	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.934	-0.942	12.263	22.175	22.175	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.020	-0.006	11.176	-0.944	-0.944	0.000	0.000	0.000	0.000
172	A	183	THR	0	0.066	0.033	6.560	0.762	0.762	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.723	-0.877	4.017	48.467	48.629	0.001	-0.055	-0.108	0.000
174	A	185	SER	0	0.011	0.007	6.630	-2.354	-2.354	0.000	0.000	0.000	0.000
175	A	186	THR	0	-0.032	-0.018	8.287	-4.677	-4.677	0.000	0.000	0.000	0.000
176	A	187	VAL	0	-0.014	-0.007	10.087	-2.820	-2.820	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.832	0.899	7.683	-34.336	-34.336	0.000	0.000	0.000	0.000
178	A	189	VAL	0	-0.015	-0.004	11.786	-2.150	-2.150	0.000	0.000	0.000	0.000
179	A	190	HIS	0	0.023	0.001	14.392	-2.137	-2.137	0.000	0.000	0.000	0.000
180	A	191	VAL	0	0.009	0.005	14.268	-1.344	-1.344	0.000	0.000	0.000	0.000
181	A	192	LYS	1	0.846	0.933	13.568	-22.743	-22.743	0.000	0.000	0.000	0.000
182	A	193	HIS	0	-0.023	-0.012	18.015	-1.329	-1.329	0.000	0.000	0.000	0.000
183	A	194	MET	0	-0.021	0.005	19.592	-1.192	-1.192	0.000	0.000	0.000	0.000
184	A	195	LEU	0	0.039	0.014	18.896	-0.747	-0.747	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.974	0.995	22.030	-13.889	-13.889	0.000	0.000	0.000	0.000
186	A	197	LYS	1	0.760	0.860	23.582	-13.863	-13.863	0.000	0.000	0.000	0.000
187	A	198	MET	0	-0.042	-0.017	24.989	-0.586	-0.586	0.000	0.000	0.000	0.000
188	A	199	LYS	1	0.844	0.938	26.755	-10.892	-10.892	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.038	0.002	24.416	-0.322	-0.322	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.849	0.896	23.888	-10.492	-10.492	0.000	0.000	0.000	0.000
191	A	202	SER	0	0.015	0.006	21.241	0.385	0.385	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.806	0.876	12.690	-21.416	-21.416	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.013	0.012	19.935	-0.268	-0.268	0.000	0.000	0.000	0.000
194	A	205	GLU	-1	-0.787	-0.861	22.560	11.059	11.059	0.000	0.000	0.000	0.000
195	A	206	ALA	0	0.008	-0.005	21.857	-0.417	-0.417	0.000	0.000	0.000	0.000
196	A	207	ALA	0	-0.012	0.001	22.033	-0.331	-0.331	0.000	0.000	0.000	0.000
197	A	208	VAL	0	0.002	0.008	23.946	-0.418	-0.418	0.000	0.000	0.000	0.000
198	A	209	TRP	0	0.058	0.011	27.028	-0.213	-0.213	0.000	0.000	0.000	0.000
199	A	210	VAL	0	-0.035	-0.030	24.738	-0.315	-0.315	0.000	0.000	0.000	0.000
200	A	211	HIS	0	-0.067	-0.025	27.669	-0.335	-0.335	0.000	0.000	0.000	0.000
201	A	212	GLN	0	-0.022	-0.004	29.394	-0.224	-0.224	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.884	-0.956	31.311	8.949	8.949	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.861	0.943	30.866	-9.219	-9.219	0.000	0.000	0.000	0.000
204	A	215	ILE	0	-0.001	0.010	26.818	0.004	0.004	0.000	0.000	0.000	0.000
205	A	216	PHE	0	-0.023	-0.005	24.662	0.152	0.152	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)