FMO DATABASE

FMODB ID: RY9J8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2367193.709181
FMO2-HF: Nuclear repulsion	2286973.131285
FMO2-HF: Total energy	-80220.577896
FMO2-MP2: Total energy	-80452.376196

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.
37.028	39.854	1.507	-1.841	-2.494	0.008

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 : -0.989 / q_NPA : -1.004

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	-0.014	-0.006	3.827	2.608	4.147	-0.019	-0.727	-0.794	0.002
4	A	8	THR	0	0.005	-0.022	5.684	-4.041	-4.041	0.000	0.000	0.000	0.000
5	A	9	ILE	0	-0.008	-0.009	7.987	-1.593	-1.593	0.000	0.000	0.000	0.000
6	A	10	LEU	0	-0.024	0.022	11.698	0.015	0.015	0.000	0.000	0.000	0.000
7	A	11	LEU	0	-0.026	-0.009	14.582	-0.620	-0.620	0.000	0.000	0.000	0.000
8	A	12	ILE	0	0.022	0.011	17.815	-0.233	-0.233	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.802	-0.907	21.102	12.834	12.834	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.867	-0.941	24.051	10.576	10.576	0.000	0.000	0.000	0.000
11	A	15	HIS	0	0.008	0.014	26.048	-0.346	-0.346	0.000	0.000	0.000	0.000
12	A	16	PRO	0	0.061	0.019	25.843	0.299	0.299	0.000	0.000	0.000	0.000
13	A	17	MET	0	0.000	0.009	25.367	0.367	0.367	0.000	0.000	0.000	0.000
14	A	18	LEU	0	0.012	0.019	23.446	0.116	0.116	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.805	0.876	20.315	-13.085	-13.085	0.000	0.000	0.000	0.000
16	A	20	THR	0	-0.045	-0.035	20.495	0.600	0.600	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.029	0.016	21.037	0.326	0.326	0.000	0.000	0.000	0.000
18	A	22	VAL	0	0.028	0.018	17.720	0.428	0.428	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.850	0.893	16.392	-14.641	-14.641	0.000	0.000	0.000	0.000
20	A	24	GLN	0	-0.027	-0.006	16.312	0.673	0.673	0.000	0.000	0.000	0.000
21	A	25	LEU	0	-0.014	0.003	17.378	0.331	0.331	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.007	0.000	11.679	0.565	0.565	0.000	0.000	0.000	0.000
23	A	27	SER	0	-0.097	-0.040	12.214	1.014	1.014	0.000	0.000	0.000	0.000
24	A	28	MET	0	-0.045	-0.026	13.772	-0.367	-0.367	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.003	0.009	11.918	-0.414	-0.414	0.000	0.000	0.000	0.000
26	A	30	PRO	0	-0.026	-0.025	8.902	1.203	1.203	0.000	0.000	0.000	0.000
27	A	31	ASP	-1	-0.858	-0.911	6.095	28.651	28.651	0.000	0.000	0.000	0.000
28	A	32	ILE	0	-0.020	0.003	6.744	1.987	1.987	0.000	0.000	0.000	0.000
29	A	33	THR	0	0.021	-0.001	6.495	-1.526	-1.526	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.005	0.004	8.951	0.576	0.576	0.000	0.000	0.000	0.000
31	A	35	VAL	0	-0.026	-0.023	7.883	0.582	0.582	0.000	0.000	0.000	0.000
32	A	36	GLY	0	0.000	-0.002	10.997	-0.477	-0.477	0.000	0.000	0.000	0.000
33	A	37	GLU	-1	-0.801	-0.885	14.699	15.209	15.209	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.035	-0.011	18.232	-0.256	-0.256	0.000	0.000	0.000	0.000
35	A	39	SER	0	0.009	-0.011	21.423	0.115	0.115	0.000	0.000	0.000	0.000
36	A	40	ASN	0	0.025	0.018	24.749	-0.355	-0.355	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.082	0.027	24.711	0.504	0.504	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.853	-0.923	24.768	11.214	11.214	0.000	0.000	0.000	0.000
39	A	43	GLN	0	0.001	0.008	21.537	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.011	-0.023	20.476	0.607	0.607	0.000	0.000	0.000	0.000
41	A	45	ILE	0	0.002	0.002	19.892	0.933	0.933	0.000	0.000	0.000	0.000
42	A	46	GLU	-1	-0.803	-0.888	20.566	13.783	13.783	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.042	-0.018	16.514	0.727	0.727	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.006	-0.001	15.970	1.386	1.386	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.844	-0.911	15.311	16.150	16.150	0.000	0.000	0.000	0.000
46	A	50	SER	0	-0.081	-0.043	15.693	0.864	0.864	0.000	0.000	0.000	0.000
47	A	51	LEU	0	-0.034	-0.023	11.590	1.303	1.303	0.000	0.000	0.000	0.000
48	A	52	ASP	-1	-0.743	-0.822	10.570	26.226	26.226	0.000	0.000	0.000	0.000
49	A	53	PRO	0	0.018	0.018	9.792	2.664	2.664	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.807	-0.890	6.880	37.100	37.100	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.017	-0.001	10.214	-1.828	-1.828	0.000	0.000	0.000	0.000
52	A	56	ILE	0	0.000	0.012	13.220	0.333	0.333	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.006	-0.008	16.370	-0.644	-0.644	0.000	0.000	0.000	0.000
54	A	58	LEU	0	0.002	-0.003	18.857	-0.117	-0.117	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.760	-0.859	22.297	10.807	10.807	0.000	0.000	0.000	0.000
56	A	60	LEU	0	-0.016	-0.013	25.344	-0.174	-0.174	0.000	0.000	0.000	0.000
57	A	61	ASN	0	-0.065	-0.053	28.377	-0.307	-0.307	0.000	0.000	0.000	0.000
58	A	62	MET	0	-0.003	0.035	25.744	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	63	PRO	0	-0.005	-0.015	30.112	-0.268	-0.268	0.000	0.000	0.000	0.000
60	A	64	GLY	0	0.048	0.024	32.604	0.154	0.154	0.000	0.000	0.000	0.000
61	A	65	MET	0	-0.089	-0.035	34.447	-0.232	-0.232	0.000	0.000	0.000	0.000
62	A	66	ASN	0	0.024	0.005	31.900	-0.169	-0.169	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.064	0.038	29.572	0.281	0.281	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.001	-0.020	28.858	0.347	0.347	0.000	0.000	0.000	0.000
65	A	69	GLU	-1	-0.825	-0.887	29.873	9.799	9.799	0.000	0.000	0.000	0.000
66	A	70	THR	0	0.000	0.002	25.634	0.220	0.220	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.031	-0.017	23.935	0.518	0.518	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.787	-0.856	25.362	10.727	10.727	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.872	0.934	26.773	-10.154	-10.154	0.000	0.000	0.000	0.000
70	A	74	LEU	0	-0.035	-0.010	19.608	0.434	0.434	0.000	0.000	0.000	0.000
71	A	75	ARG	1	0.832	0.918	18.502	-14.672	-14.672	0.000	0.000	0.000	0.000
72	A	76	GLU	-1	-0.942	-0.964	23.338	11.117	11.117	0.000	0.000	0.000	0.000
73	A	77	LYS	1	0.719	0.859	20.135	-13.650	-13.650	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.076	-0.038	18.827	0.175	0.175	0.000	0.000	0.000	0.000
75	A	79	LEU	0	0.001	-0.012	15.821	0.997	0.997	0.000	0.000	0.000	0.000
76	A	80	SER	0	-0.082	-0.074	12.079	-0.056	-0.056	0.000	0.000	0.000	0.000
77	A	81	GLY	0	0.002	0.014	12.974	0.448	0.448	0.000	0.000	0.000	0.000
78	A	82	ARG	1	0.761	0.863	13.392	-21.566	-21.566	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.001	0.003	15.823	0.467	0.467	0.000	0.000	0.000	0.000
80	A	84	VAL	0	-0.005	0.008	17.994	-0.542	-0.542	0.000	0.000	0.000	0.000
81	A	85	VAL	0	-0.002	0.008	20.166	0.138	0.138	0.000	0.000	0.000	0.000
82	A	86	PHE	0	0.036	0.011	20.578	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	87	SER	0	-0.011	-0.013	25.172	-0.306	-0.306	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.020	0.000	28.952	0.061	0.061	0.000	0.000	0.000	0.000
85	A	89	SER	0	-0.087	-0.059	32.013	-0.376	-0.376	0.000	0.000	0.000	0.000
86	A	90	ASN	0	0.027	0.000	32.583	0.264	0.264	0.000	0.000	0.000	0.000
87	A	91	HIS	0	-0.037	0.003	34.874	-0.181	-0.181	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.882	-0.944	34.250	8.715	8.715	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.847	-0.941	33.736	8.995	8.995	0.000	0.000	0.000	0.000
90	A	94	ASP	-1	-0.811	-0.889	32.211	9.142	9.142	0.000	0.000	0.000	0.000
91	A	95	VAL	0	-0.033	-0.006	28.079	0.359	0.359	0.000	0.000	0.000	0.000
92	A	96	VAL	0	0.015	-0.002	29.118	0.393	0.393	0.000	0.000	0.000	0.000
93	A	97	THR	0	-0.023	-0.016	30.925	0.090	0.090	0.000	0.000	0.000	0.000
94	A	98	ALA	0	0.016	0.009	26.780	0.168	0.168	0.000	0.000	0.000	0.000
95	A	99	LEU	0	-0.044	-0.016	24.741	0.327	0.327	0.000	0.000	0.000	0.000
96	A	100	LYS	1	0.873	0.943	26.935	-8.807	-8.807	0.000	0.000	0.000	0.000
97	A	101	ARG	1	0.759	0.826	28.567	-9.883	-9.883	0.000	0.000	0.000	0.000
98	A	102	GLY	0	0.002	0.007	24.707	0.161	0.161	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.004	0.016	22.265	0.722	0.722	0.000	0.000	0.000	0.000
100	A	104	ASP	-1	-0.806	-0.945	18.986	15.536	15.536	0.000	0.000	0.000	0.000
101	A	105	GLY	0	0.009	-0.002	21.111	-0.102	-0.102	0.000	0.000	0.000	0.000
102	A	106	TYR	0	-0.009	-0.022	22.240	0.085	0.085	0.000	0.000	0.000	0.000
103	A	107	LEU	0	-0.020	-0.008	20.418	-0.040	-0.040	0.000	0.000	0.000	0.000
104	A	108	LEU	0	0.045	0.030	24.966	-0.082	-0.082	0.000	0.000	0.000	0.000
105	A	109	LYS	1	0.773	0.848	26.416	-10.505	-10.505	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.945	-0.968	27.812	9.885	9.885	0.000	0.000	0.000	0.000
107	A	111	MET	0	-0.040	-0.004	23.632	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.855	-0.922	26.680	10.285	10.285	0.000	0.000	0.000	0.000
109	A	113	PRO	0	0.017	-0.008	23.368	0.526	0.526	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.885	-0.953	21.873	12.283	12.283	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.882	-0.927	21.730	12.040	12.040	0.000	0.000	0.000	0.000
112	A	116	LEU	0	-0.006	-0.006	20.599	0.481	0.481	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.013	0.008	15.612	0.742	0.742	0.000	0.000	0.000	0.000
114	A	118	LYS	1	0.839	0.907	17.023	-11.614	-11.614	0.000	0.000	0.000	0.000
115	A	119	ALA	0	0.007	0.013	17.792	0.633	0.633	0.000	0.000	0.000	0.000
116	A	120	LEU	0	-0.004	-0.011	15.493	0.656	0.656	0.000	0.000	0.000	0.000
117	A	121	HIS	0	-0.049	-0.035	10.569	0.074	0.074	0.000	0.000	0.000	0.000
118	A	122	GLN	0	-0.015	-0.006	12.807	1.004	1.004	0.000	0.000	0.000	0.000
119	A	123	ALA	0	-0.010	-0.012	14.276	0.708	0.708	0.000	0.000	0.000	0.000
120	A	124	ALA	0	-0.031	-0.009	10.295	0.648	0.648	0.000	0.000	0.000	0.000
121	A	125	ALA	0	-0.018	-0.020	8.847	2.528	2.528	0.000	0.000	0.000	0.000
122	A	126	GLY	0	-0.002	0.022	10.079	0.376	0.376	0.000	0.000	0.000	0.000
123	A	127	GLU	-1	-0.939	-0.975	13.253	17.826	17.826	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.049	-0.029	15.844	-0.375	-0.375	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.016	0.016	18.307	0.120	0.120	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.007	0.004	21.761	-0.102	-0.102	0.000	0.000	0.000	0.000
127	A	131	SER	0	0.023	0.016	24.674	-0.361	-0.361	0.000	0.000	0.000	0.000
128	A	132	GLU	-1	-0.842	-0.939	27.584	10.180	10.180	0.000	0.000	0.000	0.000
129	A	133	ALA	0	-0.035	-0.015	30.659	-0.240	-0.240	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.037	0.004	28.830	-0.204	-0.204	0.000	0.000	0.000	0.000
131	A	135	THR	0	0.006	0.004	28.762	0.103	0.103	0.000	0.000	0.000	0.000
132	A	136	PRO	0	-0.028	-0.017	30.420	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	137	VAL	0	-0.001	0.001	32.571	-0.167	-0.167	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.010	-0.001	27.035	-0.071	-0.071	0.000	0.000	0.000	0.000
135	A	139	ALA	0	-0.035	-0.016	31.052	0.018	0.018	0.000	0.000	0.000	0.000
136	A	140	ALA	0	-0.023	-0.008	32.574	-0.083	-0.083	0.000	0.000	0.000	0.000
137	A	141	SER	0	-0.053	-0.015	32.075	-0.121	-0.121	0.000	0.000	0.000	0.000
138	A	142	LEU	0	-0.062	-0.009	28.603	-0.083	-0.083	0.000	0.000	0.000	0.000
139	A	150	GLU	-1	-0.867	-0.936	32.767	9.748	9.748	0.000	0.000	0.000	0.000
140	A	151	ARG	1	0.792	0.880	28.498	-10.504	-10.504	0.000	0.000	0.000	0.000
141	A	152	ASP	-1	-0.824	-0.908	31.263	9.784	9.784	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.034	-0.011	28.007	0.366	0.366	0.000	0.000	0.000	0.000
143	A	154	ASN	0	-0.085	-0.040	28.433	0.412	0.412	0.000	0.000	0.000	0.000
144	A	155	GLN	0	0.001	0.019	27.563	0.022	0.022	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.063	-0.022	23.403	0.478	0.478	0.000	0.000	0.000	0.000
146	A	157	THR	0	-0.003	-0.032	22.230	-0.164	-0.164	0.000	0.000	0.000	0.000
147	A	158	PRO	0	0.031	-0.012	23.075	0.292	0.292	0.000	0.000	0.000	0.000
148	A	159	ARG	1	0.861	0.931	15.882	-18.191	-18.191	0.000	0.000	0.000	0.000
149	A	160	GLU	-1	-0.718	-0.818	18.871	15.049	15.049	0.000	0.000	0.000	0.000
150	A	161	ARG	1	0.939	0.977	20.482	-11.724	-11.724	0.000	0.000	0.000	0.000
151	A	162	ASP	-1	-0.839	-0.906	18.783	15.482	15.482	0.000	0.000	0.000	0.000
152	A	163	ILE	0	-0.029	-0.017	14.243	0.515	0.515	0.000	0.000	0.000	0.000
153	A	164	LEU	0	0.019	0.003	17.806	0.203	0.203	0.000	0.000	0.000	0.000
154	A	165	LYS	1	0.931	0.968	20.601	-13.402	-13.402	0.000	0.000	0.000	0.000
155	A	166	LEU	0	-0.042	-0.025	15.791	-0.310	-0.310	0.000	0.000	0.000	0.000
156	A	167	ILE	0	0.012	0.007	14.644	0.336	0.336	0.000	0.000	0.000	0.000
157	A	168	ALA	0	0.004	0.000	17.654	-0.187	-0.187	0.000	0.000	0.000	0.000
158	A	169	GLN	0	-0.061	-0.031	19.068	-0.222	-0.222	0.000	0.000	0.000	0.000
159	A	170	GLY	0	0.061	0.044	18.080	-0.146	-0.146	0.000	0.000	0.000	0.000
160	A	171	LEU	0	-0.037	-0.016	14.093	0.646	0.646	0.000	0.000	0.000	0.000
161	A	172	PRO	0	0.041	0.031	9.731	0.232	0.232	0.000	0.000	0.000	0.000
162	A	173	ASN	0	0.054	0.008	7.821	-2.956	-2.956	0.000	0.000	0.000	0.000
163	A	174	LYS	1	0.904	0.954	2.069	-59.122	-58.311	1.508	-0.900	-1.419	0.007
164	A	175	MET	0	-0.053	-0.013	7.286	-0.926	-0.926	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.022	-0.013	10.902	-1.341	-1.341	0.000	0.000	0.000	0.000
166	A	177	ALA	0	0.006	-0.001	7.670	-1.421	-1.421	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.989	0.999	9.667	-24.254	-24.254	0.000	0.000	0.000	0.000
168	A	179	ARG	1	0.870	0.946	10.806	-19.544	-19.544	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.062	-0.032	13.293	-1.622	-1.622	0.000	0.000	0.000	0.000
170	A	181	ASP	-1	-0.930	-0.950	11.711	22.873	22.873	0.000	0.000	0.000	0.000
171	A	182	ILE	0	-0.025	-0.007	10.673	-1.081	-1.081	0.000	0.000	0.000	0.000
172	A	183	THR	0	0.074	0.034	6.102	1.108	1.108	0.000	0.000	0.000	0.000
173	A	184	GLU	-1	-0.714	-0.877	3.588	51.693	52.169	0.018	-0.214	-0.281	-0.001
174	A	185	SER	0	-0.007	0.002	6.256	-2.777	-2.777	0.000	0.000	0.000	0.000
175	A	186	THR	0	-0.018	-0.015	7.803	-5.021	-5.021	0.000	0.000	0.000	0.000
176	A	187	VAL	0	-0.009	-0.002	9.695	-3.116	-3.116	0.000	0.000	0.000	0.000
177	A	188	LYS	1	0.843	0.900	7.016	-36.605	-36.605	0.000	0.000	0.000	0.000
178	A	189	VAL	0	-0.024	-0.013	11.376	-2.343	-2.343	0.000	0.000	0.000	0.000
179	A	190	HIS	0	0.024	0.002	13.918	-2.381	-2.381	0.000	0.000	0.000	0.000
180	A	191	VAL	0	-0.002	0.009	13.947	-1.497	-1.497	0.000	0.000	0.000	0.000
181	A	192	LYS	1	0.836	0.932	13.245	-23.235	-23.235	0.000	0.000	0.000	0.000
182	A	193	HIS	0	-0.025	-0.011	17.479	-1.394	-1.394	0.000	0.000	0.000	0.000
183	A	194	MET	0	-0.008	0.001	19.150	-1.229	-1.229	0.000	0.000	0.000	0.000
184	A	195	LEU	0	0.025	0.012	18.532	-0.778	-0.778	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.981	0.998	21.688	-13.983	-13.983	0.000	0.000	0.000	0.000
186	A	197	LYS	1	0.754	0.856	23.196	-14.021	-14.021	0.000	0.000	0.000	0.000
187	A	198	MET	0	-0.021	-0.001	24.773	-0.640	-0.640	0.000	0.000	0.000	0.000
188	A	199	LYS	1	0.892	0.956	26.073	-11.069	-11.069	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.057	0.005	23.921	-0.357	-0.357	0.000	0.000	0.000	0.000
190	A	201	LYS	1	0.858	0.893	23.729	-10.698	-10.698	0.000	0.000	0.000	0.000
191	A	202	SER	0	0.004	0.000	20.884	0.395	0.395	0.000	0.000	0.000	0.000
192	A	203	ARG	1	0.838	0.894	12.299	-22.272	-22.272	0.000	0.000	0.000	0.000
193	A	204	VAL	0	0.025	0.018	19.509	-0.237	-0.237	0.000	0.000	0.000	0.000
194	A	205	GLU	-1	-0.779	-0.857	22.112	11.171	11.171	0.000	0.000	0.000	0.000
195	A	206	ALA	0	0.012	-0.009	21.352	-0.446	-0.446	0.000	0.000	0.000	0.000
196	A	207	ALA	0	-0.012	-0.004	21.658	-0.279	-0.279	0.000	0.000	0.000	0.000
197	A	208	VAL	0	-0.002	0.010	23.525	-0.418	-0.418	0.000	0.000	0.000	0.000
198	A	209	TRP	0	0.058	0.018	26.647	-0.180	-0.180	0.000	0.000	0.000	0.000
199	A	210	VAL	0	-0.016	-0.021	24.222	-0.325	-0.325	0.000	0.000	0.000	0.000
200	A	211	HIS	0	-0.060	-0.020	27.257	-0.314	-0.314	0.000	0.000	0.000	0.000
201	A	212	GLN	0	-0.013	-0.002	28.929	-0.187	-0.187	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.907	-0.971	30.821	9.100	9.100	0.000	0.000	0.000	0.000
203	A	214	ARG	1	0.876	0.954	30.443	-9.307	-9.307	0.000	0.000	0.000	0.000
204	A	215	ILE	0	-0.012	0.004	26.245	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	216	PHE	0	-0.048	-0.016	24.218	-0.082	-0.082	0.000	0.000	0.000	0.000

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