FMO DATABASE

FMODB ID: 8929Y

Calculation Name: 5YDP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5YDP

Chain ID: A

ChEMBL ID:

UniProt ID: G3EIL4

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1919290.66811
FMO2-HF: Nuclear repulsion	1847528.121553
FMO2-HF: Total energy	-71762.546557
FMO2-MP2: Total energy	-71974.29652

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:26:GLY)

Summations of interaction energy for fragment #1(A:26: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.
0.42	1.934	-0.025	-0.81	-0.678	0.001

Interaction energy analysis for fragmet #1(A:26:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.003

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	28	ARG	1	0.863	0.923	3.800	0.937	2.451	-0.025	-0.810	-0.678	0.001
4	A	29	TRP	0	0.069	0.039	5.960	-0.107	-0.107	0.000	0.000	0.000	0.000
5	A	30	SER	0	-0.017	0.005	8.342	0.077	0.077	0.000	0.000	0.000	0.000
6	A	31	PRO	0	0.086	0.017	10.068	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	32	ARG	1	0.944	0.974	12.466	-0.140	-0.140	0.000	0.000	0.000	0.000
8	A	33	LEU	0	0.042	0.006	6.896	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	34	THR	0	0.007	0.021	10.996	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	35	VAL	0	-0.002	0.001	13.018	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	36	PHE	0	0.012	-0.005	12.621	0.012	0.012	0.000	0.000	0.000	0.000
12	A	37	ASP	-1	-0.788	-0.878	11.461	-0.545	-0.545	0.000	0.000	0.000	0.000
13	A	38	ALA	0	-0.009	0.004	14.810	0.014	0.014	0.000	0.000	0.000	0.000
14	A	39	MET	0	-0.067	-0.038	17.985	0.017	0.017	0.000	0.000	0.000	0.000
15	A	40	HIS	0	0.020	0.017	16.956	0.013	0.013	0.000	0.000	0.000	0.000
16	A	41	GLN	0	0.034	0.018	18.417	0.005	0.005	0.000	0.000	0.000	0.000
17	A	42	LEU	0	-0.096	-0.059	20.070	0.019	0.019	0.000	0.000	0.000	0.000
18	A	43	LEU	0	-0.022	-0.029	21.940	0.014	0.014	0.000	0.000	0.000	0.000
19	A	44	GLU	-1	-0.940	-0.947	20.206	-0.207	-0.207	0.000	0.000	0.000	0.000
20	A	45	SER	0	-0.062	-0.031	24.367	0.011	0.011	0.000	0.000	0.000	0.000
21	A	46	ARG	1	0.882	0.947	26.344	0.109	0.109	0.000	0.000	0.000	0.000
22	A	47	ASP	-1	-0.817	-0.895	27.849	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	48	TRP	0	0.020	-0.015	24.362	0.000	0.000	0.000	0.000	0.000	0.000
24	A	49	SER	0	-0.028	-0.023	28.381	0.004	0.004	0.000	0.000	0.000	0.000
25	A	50	ALA	0	-0.038	0.000	31.275	0.004	0.004	0.000	0.000	0.000	0.000
26	A	51	VAL	0	0.059	0.048	25.136	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	52	THR	0	-0.049	-0.008	28.519	0.009	0.009	0.000	0.000	0.000	0.000
28	A	53	MET	0	0.050	0.021	24.725	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	54	SER	0	-0.025	-0.023	25.464	0.000	0.000	0.000	0.000	0.000	0.000
30	A	55	ASP	-1	-0.836	-0.919	26.336	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	56	VAL	0	0.043	0.027	20.696	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	57	ALA	0	-0.029	-0.016	21.483	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	58	LYS	1	0.891	0.942	22.342	0.050	0.050	0.000	0.000	0.000	0.000
34	A	59	ALA	0	0.007	0.013	20.944	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	60	ALA	0	0.011	0.004	17.373	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	61	GLY	0	-0.011	0.020	17.742	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	62	LEU	0	-0.005	0.000	16.524	0.024	0.024	0.000	0.000	0.000	0.000
38	A	63	SER	0	0.017	0.042	20.611	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	64	ARG	1	1.035	0.985	23.434	0.009	0.009	0.000	0.000	0.000	0.000
40	A	65	GLN	0	-0.009	0.002	26.000	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	66	THR	0	0.033	-0.039	19.518	0.010	0.010	0.000	0.000	0.000	0.000
42	A	67	LEU	0	0.028	0.022	20.152	0.008	0.008	0.000	0.000	0.000	0.000
43	A	68	TYR	0	-0.037	-0.018	22.395	0.004	0.004	0.000	0.000	0.000	0.000
44	A	69	SER	0	-0.061	-0.007	22.816	0.007	0.007	0.000	0.000	0.000	0.000
45	A	70	THR	0	0.036	0.014	18.459	0.008	0.008	0.000	0.000	0.000	0.000
46	A	71	PHE	0	-0.050	-0.030	16.594	0.007	0.007	0.000	0.000	0.000	0.000
47	A	72	GLY	0	0.043	0.040	22.141	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	73	ASN	0	-0.001	-0.024	25.934	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	74	ARG	1	0.944	0.930	25.508	0.032	0.032	0.000	0.000	0.000	0.000
50	A	75	GLN	0	-0.012	0.003	25.893	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	76	GLY	0	0.017	0.011	23.811	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	77	LEU	0	-0.012	-0.019	20.858	0.003	0.003	0.000	0.000	0.000	0.000
53	A	78	ALA	0	0.039	0.015	20.951	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	79	GLN	0	0.009	0.008	21.981	0.004	0.004	0.000	0.000	0.000	0.000
55	A	80	ALA	0	-0.034	-0.016	17.390	0.005	0.005	0.000	0.000	0.000	0.000
56	A	81	TYR	0	-0.037	-0.027	17.346	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	82	ALA	0	0.023	0.019	18.031	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	83	LEU	0	-0.004	-0.010	16.719	0.002	0.002	0.000	0.000	0.000	0.000
59	A	84	GLN	0	-0.056	-0.020	11.552	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	85	LEU	0	-0.015	0.001	14.998	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	86	SER	0	-0.063	-0.027	17.539	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	87	GLU	-1	-0.868	-0.947	11.321	0.112	0.112	0.000	0.000	0.000	0.000
63	A	88	LYS	1	0.933	0.969	12.770	0.282	0.282	0.000	0.000	0.000	0.000
64	A	89	PHE	0	0.013	-0.012	14.366	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	90	ALA	0	0.031	0.019	17.024	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	91	GLY	0	-0.027	-0.023	13.702	0.011	0.011	0.000	0.000	0.000	0.000
67	A	92	GLU	-1	-0.877	-0.923	14.658	-0.207	-0.207	0.000	0.000	0.000	0.000
68	A	93	ILE	0	0.008	0.008	16.742	0.001	0.001	0.000	0.000	0.000	0.000
69	A	94	ARG	1	0.966	0.983	10.634	0.033	0.033	0.000	0.000	0.000	0.000
70	A	95	ASP	-1	-0.951	-0.979	12.953	-0.166	-0.166	0.000	0.000	0.000	0.000
71	A	96	SER	0	-0.037	-0.019	15.822	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	97	ILE	0	-0.006	-0.012	19.414	0.005	0.005	0.000	0.000	0.000	0.000
73	A	98	ILE	0	-0.055	-0.031	14.701	0.007	0.007	0.000	0.000	0.000	0.000
74	A	99	ARG	1	0.838	0.918	15.505	0.172	0.172	0.000	0.000	0.000	0.000
75	A	100	HIS	0	-0.051	-0.028	19.175	0.006	0.006	0.000	0.000	0.000	0.000
76	A	101	PRO	0	0.024	0.008	21.823	0.010	0.010	0.000	0.000	0.000	0.000
77	A	102	GLY	0	0.002	-0.006	24.251	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	103	GLN	0	-0.029	-0.009	26.609	0.006	0.006	0.000	0.000	0.000	0.000
79	A	104	ILE	0	0.024	0.003	26.667	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	105	GLU	-1	-0.900	-0.954	27.587	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	106	LEU	0	-0.023	-0.005	25.830	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	107	ALA	0	0.026	0.018	23.166	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	108	LEU	0	0.010	0.003	23.597	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	109	SER	0	0.010	0.022	25.474	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	110	GLU	-1	-0.806	-0.887	21.149	-0.130	-0.130	0.000	0.000	0.000	0.000
86	A	111	GLY	0	0.032	0.012	20.873	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	112	ILE	0	-0.025	-0.007	21.780	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	113	ASN	0	0.013	-0.003	24.261	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	114	GLY	0	-0.012	-0.001	20.509	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	115	PHE	0	-0.003	-0.015	20.307	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	116	LEU	0	0.016	0.008	21.290	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	117	ARG	1	0.949	0.973	18.981	0.188	0.188	0.000	0.000	0.000	0.000
93	A	118	SER	0	-0.109	-0.066	17.831	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	119	SER	0	0.011	-0.004	20.352	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	120	SER	0	0.009	0.014	22.837	0.005	0.005	0.000	0.000	0.000	0.000
96	A	121	ARG	1	0.842	0.922	18.591	0.216	0.216	0.000	0.000	0.000	0.000
97	A	122	ASP	-1	-0.707	-0.865	19.611	-0.148	-0.148	0.000	0.000	0.000	0.000
98	A	123	PRO	0	0.010	0.010	20.723	0.018	0.018	0.000	0.000	0.000	0.000
99	A	124	LEU	0	-0.030	-0.011	22.608	0.014	0.014	0.000	0.000	0.000	0.000
100	A	125	ILE	0	-0.019	0.001	22.180	0.013	0.013	0.000	0.000	0.000	0.000
101	A	126	ARG	1	0.993	1.000	25.542	0.102	0.102	0.000	0.000	0.000	0.000
102	A	127	ALA	0	0.003	0.005	27.025	0.008	0.008	0.000	0.000	0.000	0.000
103	A	128	LEU	0	-0.064	-0.004	27.277	0.008	0.008	0.000	0.000	0.000	0.000
104	A	129	VAL	0	0.046	0.026	30.018	0.006	0.006	0.000	0.000	0.000	0.000
105	A	130	THR	0	-0.058	-0.025	32.272	0.002	0.002	0.000	0.000	0.000	0.000
106	A	131	GLY	0	0.058	0.029	32.633	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	132	ASH	0	-0.083	-0.086	32.379	0.001	0.001	0.000	0.000	0.000	0.000
108	A	133	ILE	0	0.024	0.006	36.637	0.002	0.002	0.000	0.000	0.000	0.000
109	A	134	LYS	1	0.919	0.951	34.149	0.045	0.045	0.000	0.000	0.000	0.000
110	A	135	PRO	0	-0.043	0.008	32.039	0.002	0.002	0.000	0.000	0.000	0.000
111	A	136	ASP	-1	-0.821	-0.919	32.869	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	137	LEU	0	-0.039	-0.036	29.603	0.002	0.002	0.000	0.000	0.000	0.000
113	A	138	LEU	0	0.010	0.003	26.796	0.003	0.003	0.000	0.000	0.000	0.000
114	A	139	ARG	1	0.953	0.980	29.172	0.029	0.029	0.000	0.000	0.000	0.000
115	A	140	LEU	0	0.033	0.009	30.290	0.002	0.002	0.000	0.000	0.000	0.000
116	A	141	ILE	0	-0.047	-0.015	24.390	0.004	0.004	0.000	0.000	0.000	0.000
117	A	142	THR	0	-0.009	-0.011	27.022	0.001	0.001	0.000	0.000	0.000	0.000
118	A	143	THR	0	-0.051	-0.023	28.303	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	144	GLU	-1	-0.925	-0.948	30.894	0.014	0.014	0.000	0.000	0.000	0.000
120	A	145	ALA	0	-0.025	-0.021	25.557	0.005	0.005	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.030	0.022	26.541	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	147	PRO	0	0.043	0.025	22.558	0.004	0.004	0.000	0.000	0.000	0.000
123	A	148	LEU	0	-0.027	-0.004	21.307	0.006	0.006	0.000	0.000	0.000	0.000
124	A	149	ILE	0	0.029	0.014	21.497	0.000	0.000	0.000	0.000	0.000	0.000
125	A	150	GLU	-1	-0.958	-0.960	22.082	0.077	0.077	0.000	0.000	0.000	0.000
126	A	151	ARG	1	0.938	0.986	14.680	-0.108	-0.108	0.000	0.000	0.000	0.000
127	A	152	ALA	0	0.026	0.012	18.117	0.006	0.006	0.000	0.000	0.000	0.000
128	A	153	THR	0	-0.017	-0.048	19.621	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	154	GLU	-1	-0.971	-0.982	17.037	0.148	0.148	0.000	0.000	0.000	0.000
130	A	155	VAL	0	-0.041	-0.016	14.288	0.014	0.014	0.000	0.000	0.000	0.000
131	A	156	LEU	0	0.002	-0.013	16.633	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	157	MET	0	-0.038	0.000	19.861	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	158	PRO	0	0.046	0.028	16.876	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	159	ALA	0	-0.006	0.012	18.187	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	160	LEU	0	-0.037	-0.007	19.296	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	161	SER	0	-0.049	-0.016	22.430	0.001	0.001	0.000	0.000	0.000	0.000
137	A	162	GLU	-1	-0.968	-0.992	18.465	0.138	0.138	0.000	0.000	0.000	0.000
138	A	163	SER	0	-0.049	-0.030	19.929	0.000	0.000	0.000	0.000	0.000	0.000
139	A	164	TRP	0	-0.020	-0.026	20.930	0.009	0.009	0.000	0.000	0.000	0.000
140	A	165	MET	0	-0.031	-0.002	23.612	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	166	ARG	1	0.918	0.972	22.915	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	167	ILE	0	0.039	0.023	26.055	0.000	0.000	0.000	0.000	0.000	0.000
143	A	168	GLU	-1	-0.891	-0.947	26.777	0.056	0.056	0.000	0.000	0.000	0.000
144	A	169	ALA	0	0.039	0.010	25.828	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	170	SER	0	-0.006	-0.010	26.983	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	171	GLN	0	0.037	-0.001	30.031	0.000	0.000	0.000	0.000	0.000	0.000
147	A	172	ALA	0	0.032	0.034	24.701	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	173	ARG	1	0.984	0.976	24.103	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	174	LEU	0	-0.030	-0.001	26.445	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	175	ALA	0	0.053	0.029	28.021	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	176	ALA	0	0.003	0.009	23.307	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	177	SER	0	-0.038	-0.029	25.086	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	178	ILE	0	-0.002	-0.006	26.904	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	179	ILE	0	0.041	0.018	24.127	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	180	ALA	0	-0.009	0.000	23.710	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	181	ARG	1	0.912	0.943	25.052	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	182	ILE	0	0.023	0.014	28.456	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	183	GLY	0	0.039	0.019	25.370	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	184	ILE	0	-0.018	-0.024	25.008	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	185	SER	0	-0.023	-0.008	26.907	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	186	PHE	0	0.002	-0.005	28.298	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	187	ILE	0	-0.055	-0.019	23.656	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	188	SER	0	-0.077	-0.035	28.169	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	LEU	0	-0.009	-0.006	31.097	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	PRO	0	-0.039	-0.007	31.099	0.000	0.000	0.000	0.000	0.000	0.000
166	A	191	PRO	0	-0.040	-0.018	30.603	0.004	0.004	0.000	0.000	0.000	0.000
167	A	192	GLU	-1	-0.926	-0.971	33.583	-0.039	-0.039	0.000	0.000	0.000	0.000
168	A	193	ASP	-1	-0.934	-0.960	35.063	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	194	PRO	0	-0.056	-0.025	31.747	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	195	ASP	-1	-0.861	-0.948	30.192	-0.079	-0.079	0.000	0.000	0.000	0.000
171	A	196	GLN	0	-0.073	-0.044	32.074	0.000	0.000	0.000	0.000	0.000	0.000
172	A	197	LEU	0	0.058	0.056	30.039	0.004	0.004	0.000	0.000	0.000	0.000
173	A	198	ALA	0	0.017	0.003	28.393	0.003	0.003	0.000	0.000	0.000	0.000
174	A	199	SER	0	0.000	-0.016	30.148	0.003	0.003	0.000	0.000	0.000	0.000
175	A	200	GLY	0	0.052	0.037	32.257	0.003	0.003	0.000	0.000	0.000	0.000
176	A	201	LEU	0	-0.010	-0.016	29.278	0.004	0.004	0.000	0.000	0.000	0.000
177	A	202	THR	0	-0.030	-0.033	29.532	0.002	0.002	0.000	0.000	0.000	0.000
178	A	203	GLU	-1	-0.929	-0.950	31.018	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	204	VAL	0	-0.055	-0.019	34.000	0.004	0.004	0.000	0.000	0.000	0.000
180	A	205	ILE	0	-0.039	-0.028	28.639	0.005	0.005	0.000	0.000	0.000	0.000
181	A	206	ALA	0	0.030	0.019	31.105	0.004	0.004	0.000	0.000	0.000	0.000
182	A	207	PRO	0	0.046	0.027	32.053	0.004	0.004	0.000	0.000	0.000	0.000
183	A	208	TYR	0	-0.044	-0.023	30.488	0.005	0.005	0.000	0.000	0.000	0.000
184	A	209	LEU	0	0.012	-0.005	27.196	0.004	0.004	0.000	0.000	0.000	0.000
185	A	210	GLN	0	0.022	-0.001	30.988	0.003	0.003	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.905	0.973	33.410	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	212	VAL	0	-0.051	-0.034	31.141	0.003	0.003	0.000	0.000	0.000	0.000
188	A	213	VAL	0	-0.039	0.004	28.689	0.004	0.004	0.000	0.000	0.000	0.000
189	A	214	GLN	0	-0.050	-0.014	30.286	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:26:GLY)