FMO DATABASE

FMODB ID: K9943

Calculation Name: 5F5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F5U

Chain ID: A

ChEMBL ID:

UniProt ID: G0S6R0

Base Structure: X-ray

Registration Date: 2023-06-21

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2157017.156919
FMO2-HF: Nuclear repulsion	2081266.88258
FMO2-HF: Total energy	-75750.274339
FMO2-MP2: Total energy	-75972.428388

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:22:GLY)

Summations of interaction energy for fragment #1(A:22:GLY)

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.
0.75	1.59	-0.007	-0.381	-0.451	0.001

Interaction energy analysis for fragmet #1(A:22:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : -0.018

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	24	LEU	0	-0.017	-0.021	3.872	-0.518	0.322	-0.007	-0.381	-0.451	0.001
4	A	25	ALA	0	-0.028	-0.009	6.722	0.354	0.354	0.000	0.000	0.000	0.000
5	A	26	PRO	0	0.016	0.006	9.664	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	27	ASN	0	-0.018	0.003	13.019	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	28	GLY	0	0.048	0.010	12.077	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	29	LEU	0	-0.054	-0.011	11.369	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	30	ASN	0	0.070	0.030	6.064	-0.211	-0.211	0.000	0.000	0.000	0.000
10	A	31	PRO	0	0.109	0.050	5.656	0.292	0.292	0.000	0.000	0.000	0.000
11	A	32	ALA	0	-0.016	-0.004	6.329	0.205	0.205	0.000	0.000	0.000	0.000
12	A	33	THR	0	-0.147	-0.099	8.120	0.074	0.074	0.000	0.000	0.000	0.000
13	A	34	ILE	0	0.018	0.031	10.982	0.048	0.048	0.000	0.000	0.000	0.000
14	A	35	MET	0	-0.005	0.021	12.886	0.049	0.049	0.000	0.000	0.000	0.000
15	A	36	GLU	-1	-0.720	-0.833	14.370	-0.114	-0.114	0.000	0.000	0.000	0.000
16	A	37	LYS	1	0.849	0.903	15.767	0.088	0.088	0.000	0.000	0.000	0.000
17	A	38	ALA	0	0.064	0.027	16.771	0.018	0.018	0.000	0.000	0.000	0.000
18	A	39	VAL	0	-0.023	-0.002	17.678	0.017	0.017	0.000	0.000	0.000	0.000
19	A	40	ARG	1	0.933	0.958	11.735	0.155	0.155	0.000	0.000	0.000	0.000
20	A	41	GLU	-1	-0.838	-0.890	15.724	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	42	ARG	1	0.876	0.910	18.114	0.019	0.019	0.000	0.000	0.000	0.000
22	A	43	ILE	0	-0.038	-0.010	16.203	0.009	0.009	0.000	0.000	0.000	0.000
23	A	44	VAL	0	0.000	0.020	14.430	0.015	0.015	0.000	0.000	0.000	0.000
24	A	45	GLU	-1	-0.845	-0.915	17.521	0.020	0.020	0.000	0.000	0.000	0.000
25	A	46	SER	0	-0.088	-0.044	20.302	0.002	0.002	0.000	0.000	0.000	0.000
26	A	47	TYR	0	0.024	0.002	21.764	0.008	0.008	0.000	0.000	0.000	0.000
27	A	48	PHE	0	0.029	0.005	20.849	0.008	0.008	0.000	0.000	0.000	0.000
28	A	49	TRP	0	0.030	-0.001	12.237	0.003	0.003	0.000	0.000	0.000	0.000
29	A	50	LYS	1	0.857	0.918	18.751	-0.057	-0.057	0.000	0.000	0.000	0.000
30	A	51	GLU	-1	-0.883	-0.931	20.565	0.096	0.096	0.000	0.000	0.000	0.000
31	A	52	GLN	0	-0.024	-0.024	22.026	0.016	0.016	0.000	0.000	0.000	0.000
32	A	53	CYS	0	-0.038	-0.007	16.463	0.001	0.001	0.000	0.000	0.000	0.000
33	A	54	PHE	0	0.056	0.037	16.426	0.050	0.050	0.000	0.000	0.000	0.000
34	A	55	GLY	0	-0.024	-0.002	16.885	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	56	VAL	0	-0.096	-0.046	16.055	0.034	0.034	0.000	0.000	0.000	0.000
36	A	57	ASN	0	0.037	0.022	14.569	0.047	0.047	0.000	0.000	0.000	0.000
37	A	58	GLU	-1	-0.816	-0.932	12.451	0.459	0.459	0.000	0.000	0.000	0.000
38	A	59	ALA	0	0.025	0.026	16.471	-0.043	-0.043	0.000	0.000	0.000	0.000
39	A	60	ASP	-1	-0.745	-0.879	19.141	0.235	0.235	0.000	0.000	0.000	0.000
40	A	61	ILE	0	-0.062	-0.018	15.383	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	62	VAL	0	-0.018	-0.013	19.264	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	63	ASP	-1	-0.869	-0.924	22.578	0.131	0.131	0.000	0.000	0.000	0.000
43	A	64	ARG	1	0.852	0.907	20.723	-0.176	-0.176	0.000	0.000	0.000	0.000
44	A	65	VAL	0	-0.024	-0.024	21.626	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	66	VAL	0	-0.010	-0.003	24.237	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	67	GLU	-1	-0.825	-0.885	25.512	0.107	0.107	0.000	0.000	0.000	0.000
47	A	68	HIS	0	-0.027	-0.018	24.814	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	69	VAL	0	-0.064	-0.009	23.379	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	70	ARG	1	0.834	0.898	26.509	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	71	PHE	0	-0.076	-0.049	27.370	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	72	VAL	0	0.052	0.050	25.690	0.005	0.005	0.000	0.000	0.000	0.000
52	A	73	GLY	0	0.073	0.004	25.003	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	74	GLY	0	0.038	0.035	22.830	0.004	0.004	0.000	0.000	0.000	0.000
54	A	75	VAL	0	-0.024	-0.002	22.404	0.008	0.008	0.000	0.000	0.000	0.000
55	A	76	THR	0	-0.087	-0.054	24.868	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	77	GLY	0	0.031	0.011	28.537	0.003	0.003	0.000	0.000	0.000	0.000
57	A	78	VAL	0	0.054	0.014	30.965	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	79	THR	0	0.002	0.000	29.584	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	80	GLN	0	0.003	0.020	25.576	0.001	0.001	0.000	0.000	0.000	0.000
60	A	81	LYS	1	0.981	0.989	25.414	-0.044	-0.044	0.000	0.000	0.000	0.000
61	A	82	PRO	0	0.028	0.023	21.208	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	83	SER	0	-0.034	-0.030	23.254	0.011	0.011	0.000	0.000	0.000	0.000
63	A	84	PRO	0	0.046	0.016	22.019	0.002	0.002	0.000	0.000	0.000	0.000
64	A	85	PHE	0	0.056	0.023	20.856	0.012	0.012	0.000	0.000	0.000	0.000
65	A	86	LEU	0	-0.003	0.009	18.133	0.004	0.004	0.000	0.000	0.000	0.000
66	A	87	CYS	0	-0.055	-0.023	17.351	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	88	LEU	0	0.040	0.015	16.102	0.020	0.020	0.000	0.000	0.000	0.000
68	A	89	ALA	0	0.018	0.014	15.430	0.021	0.021	0.000	0.000	0.000	0.000
69	A	90	PHE	0	-0.004	-0.015	10.877	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	91	LYS	1	0.839	0.920	11.371	-0.350	-0.350	0.000	0.000	0.000	0.000
71	A	92	LEU	0	0.041	0.024	11.225	0.076	0.076	0.000	0.000	0.000	0.000
72	A	93	LEU	0	-0.040	-0.017	9.421	0.010	0.010	0.000	0.000	0.000	0.000
73	A	94	GLN	0	-0.056	-0.032	7.032	-0.121	-0.121	0.000	0.000	0.000	0.000
74	A	95	LEU	0	-0.057	-0.025	6.650	0.285	0.285	0.000	0.000	0.000	0.000
75	A	96	ALA	0	-0.050	-0.006	6.334	0.128	0.128	0.000	0.000	0.000	0.000
76	A	97	PRO	0	0.016	0.016	8.350	0.037	0.037	0.000	0.000	0.000	0.000
77	A	98	GLY	0	0.056	0.025	11.802	-0.081	-0.081	0.000	0.000	0.000	0.000
78	A	99	ASP	-1	-0.765	-0.884	13.989	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	100	ASP	-1	-0.905	-0.943	16.610	0.182	0.182	0.000	0.000	0.000	0.000
80	A	101	ILE	0	0.071	0.036	14.618	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	102	LEU	0	-0.024	-0.005	14.631	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	103	LYS	1	0.859	0.917	18.484	-0.057	-0.057	0.000	0.000	0.000	0.000
83	A	104	GLU	-1	-0.872	-0.932	21.358	0.096	0.096	0.000	0.000	0.000	0.000
84	A	105	TYR	0	-0.082	-0.078	16.678	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	106	LEU	0	-0.019	0.000	21.616	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	107	TYR	0	0.023	0.018	23.901	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	108	PHE	0	0.100	0.052	26.510	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	109	GLY	0	0.035	0.014	25.216	0.000	0.000	0.000	0.000	0.000	0.000
89	A	110	GLY	0	0.012	0.013	26.020	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	111	GLU	-1	-0.794	-0.882	27.308	0.029	0.029	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.758	0.902	29.698	-0.075	-0.075	0.000	0.000	0.000	0.000
92	A	113	PHE	0	-0.007	-0.015	26.991	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	114	LYS	1	0.920	0.960	27.142	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	115	TYR	0	-0.002	-0.028	25.774	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	116	LEU	0	0.014	0.030	20.729	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	117	ARG	1	0.797	0.864	22.308	-0.029	-0.029	0.000	0.000	0.000	0.000
97	A	118	ALA	0	0.000	0.005	23.421	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	119	LEU	0	-0.039	-0.016	17.998	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	120	ALA	0	0.049	0.018	18.509	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	121	ALA	0	0.034	0.018	19.018	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	122	PHE	0	-0.018	-0.022	18.496	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	123	TYR	0	0.005	-0.017	10.092	-0.049	-0.049	0.000	0.000	0.000	0.000
103	A	124	ILE	0	0.043	0.030	15.483	-0.035	-0.035	0.000	0.000	0.000	0.000
104	A	125	ARG	1	0.828	0.909	17.450	0.083	0.083	0.000	0.000	0.000	0.000
105	A	126	LEU	0	-0.059	-0.031	14.713	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	127	THR	0	-0.026	-0.017	11.698	-0.040	-0.040	0.000	0.000	0.000	0.000
107	A	128	ARG	1	0.878	0.925	12.145	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	129	PRO	0	0.030	0.007	16.094	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	130	ASP	-1	-0.728	-0.834	18.816	-0.115	-0.115	0.000	0.000	0.000	0.000
110	A	131	LYS	1	0.973	1.000	22.159	0.070	0.070	0.000	0.000	0.000	0.000
111	A	132	GLU	-1	-0.914	-0.959	18.260	-0.100	-0.100	0.000	0.000	0.000	0.000
112	A	133	VAL	0	-0.041	-0.017	19.808	0.017	0.017	0.000	0.000	0.000	0.000
113	A	134	TYR	0	-0.001	-0.024	22.243	0.014	0.014	0.000	0.000	0.000	0.000
114	A	135	THR	0	-0.011	-0.029	24.909	0.010	0.010	0.000	0.000	0.000	0.000
115	A	136	LEU	0	-0.036	-0.009	20.532	0.011	0.011	0.000	0.000	0.000	0.000
116	A	137	LEU	0	-0.039	-0.026	21.874	0.011	0.011	0.000	0.000	0.000	0.000
117	A	138	GLU	-1	-0.742	-0.845	25.911	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	139	PRO	0	0.019	0.013	28.315	0.002	0.002	0.000	0.000	0.000	0.000
119	A	140	PHE	0	-0.024	-0.018	25.348	0.005	0.005	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.018	-0.012	30.333	0.001	0.001	0.000	0.000	0.000	0.000
121	A	142	GLU	-1	-0.775	-0.873	32.612	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	143	ASP	-1	-0.788	-0.847	30.848	0.024	0.024	0.000	0.000	0.000	0.000
123	A	144	ARG	1	1.006	1.006	33.453	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	145	ARG	1	0.685	0.800	30.036	-0.029	-0.029	0.000	0.000	0.000	0.000
125	A	146	LYS	1	0.954	0.986	33.761	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	147	LEU	0	-0.017	0.001	28.847	0.006	0.006	0.000	0.000	0.000	0.000
127	A	148	ARG	1	0.907	0.957	31.872	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	149	ARG	1	0.873	0.929	28.853	0.016	0.016	0.000	0.000	0.000	0.000
129	A	150	LYS	1	0.872	0.921	29.474	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	151	GLY	0	0.024	0.005	28.862	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	152	LYS	1	0.978	0.990	29.112	0.041	0.041	0.000	0.000	0.000	0.000
132	A	153	ASN	0	0.016	0.008	32.235	0.000	0.000	0.000	0.000	0.000	0.000
133	A	154	GLY	0	0.073	0.061	34.340	0.002	0.002	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.085	-0.068	33.567	0.004	0.004	0.000	0.000	0.000	0.000
135	A	156	SER	0	0.026	0.026	34.579	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.031	-0.015	34.974	0.003	0.003	0.000	0.000	0.000	0.000
137	A	158	THR	0	-0.031	-0.033	30.942	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	159	TYR	0	0.020	0.000	33.665	0.006	0.006	0.000	0.000	0.000	0.000
139	A	160	MET	0	-0.043	-0.012	27.107	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	161	ASP	-1	-0.814	-0.902	29.896	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.760	-0.865	31.574	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	163	PHE	0	-0.068	-0.042	23.605	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	164	ILE	0	0.007	-0.005	25.683	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	165	ASP	-1	-0.777	-0.894	27.595	-0.040	-0.040	0.000	0.000	0.000	0.000
145	A	166	ASP	-1	-0.834	-0.897	27.627	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	167	LEU	0	-0.095	-0.047	21.875	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	168	LEU	0	-0.004	0.003	24.617	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	169	THR	0	-0.022	-0.004	26.734	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	170	LYS	1	0.788	0.903	27.294	0.036	0.036	0.000	0.000	0.000	0.000
150	A	171	ASP	-1	-0.748	-0.859	24.483	-0.098	-0.098	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.750	0.847	21.092	0.070	0.070	0.000	0.000	0.000	0.000
152	A	173	VAL	0	0.063	0.040	22.790	0.010	0.010	0.000	0.000	0.000	0.000
153	A	174	CYS	0	-0.079	-0.023	21.754	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	175	SER	0	-0.052	-0.034	21.442	0.004	0.004	0.000	0.000	0.000	0.000
155	A	176	THR	0	0.043	0.027	16.728	0.000	0.000	0.000	0.000	0.000	0.000
156	A	177	SER	0	-0.032	-0.043	19.000	0.011	0.011	0.000	0.000	0.000	0.000
157	A	178	LEU	0	-0.053	-0.013	18.525	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	179	TRP	0	0.017	0.013	17.371	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	180	LYS	1	0.863	0.906	19.630	0.118	0.118	0.000	0.000	0.000	0.000
160	A	181	MET	0	0.001	0.022	21.734	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	182	ARG	1	0.846	0.897	23.530	0.135	0.135	0.000	0.000	0.000	0.000
162	A	183	ARG	1	0.869	0.908	26.503	0.074	0.074	0.000	0.000	0.000	0.000
163	A	184	ARG	1	0.749	0.823	29.591	0.040	0.040	0.000	0.000	0.000	0.000
164	A	185	ASP	-1	-0.699	-0.829	30.557	-0.065	-0.065	0.000	0.000	0.000	0.000
165	A	186	ILE	0	-0.032	-0.014	29.752	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	187	LEU	0	-0.050	-0.037	26.045	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	188	GLU	-1	-0.855	-0.915	29.974	-0.044	-0.044	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.899	-0.950	33.438	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	190	LEU	0	-0.143	-0.076	29.193	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	191	ASP	-1	-0.915	-0.946	31.496	-0.048	-0.048	0.000	0.000	0.000	0.000
171	A	192	LEU	0	-0.105	-0.045	26.281	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	193	LEU	0	-0.109	-0.070	28.203	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	194	GLU	-1	-0.824	-0.902	30.577	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	195	PRO	0	0.037	0.027	33.254	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	196	ARG	1	0.763	0.883	32.900	0.021	0.021	0.000	0.000	0.000	0.000
176	A	197	VAL	0	0.037	0.027	35.386	0.001	0.001	0.000	0.000	0.000	0.000
177	A	198	SER	0	0.002	-0.014	37.226	0.001	0.001	0.000	0.000	0.000	0.000
178	A	199	PRO	0	-0.016	-0.012	39.039	0.000	0.000	0.000	0.000	0.000	0.000
179	A	200	LEU	0	0.000	-0.006	41.391	0.001	0.001	0.000	0.000	0.000	0.000
180	A	201	GLY	0	0.031	0.026	42.064	0.000	0.000	0.000	0.000	0.000	0.000
181	A	202	SER	0	0.018	0.011	43.343	0.000	0.000	0.000	0.000	0.000	0.000
182	A	203	LEU	0	-0.077	-0.030	45.895	0.001	0.001	0.000	0.000	0.000	0.000
183	A	204	GLU	-1	-0.901	-0.971	45.757	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	205	ASP	-1	-0.899	-0.949	46.541	-0.017	-0.017	0.000	0.000	0.000	0.000
185	A	206	ILE	0	-0.045	-0.030	48.968	0.000	0.000	0.000	0.000	0.000	0.000
186	A	207	LEU	0	-0.104	-0.049	49.747	0.001	0.001	0.000	0.000	0.000	0.000
187	A	208	GLU	-1	-0.981	-0.973	48.575	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	209	GLU	-1	-1.078	-1.026	52.391	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:GLY)