FMO DATABASE

FMODB ID: 4J23N

Calculation Name: 1Y6N-R-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y6N

Chain ID: R

ChEMBL ID:

UniProt ID: Q13651

Base Structure: X-ray

Registration Date: 2023-09-24

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2163847.05601
FMO2-HF: Nuclear repulsion	2083232.196198
FMO2-HF: Total energy	-80614.859811
FMO2-MP2: Total energy	-80851.060401

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(R:2:GLY)

Summations of interaction energy for fragment #1(R:2: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.
0.369	2.209	0.003	-0.889	-0.953	0.003

Interaction energy analysis for fragmet #1(R:2:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.016

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	R	4	GLU	-1	-0.863	-0.913	3.821	-1.151	0.347	-0.001	-0.769	-0.728	0.003
4	R	5	LEU	0	-0.066	-0.014	3.783	-1.051	-0.885	0.006	-0.091	-0.082	0.000
5	R	6	PRO	0	0.031	-0.002	4.720	0.200	0.261	-0.001	-0.003	-0.056	0.000
6	R	7	SER	0	0.035	0.020	7.382	-0.096	-0.096	0.000	0.000	0.000	0.000
7	R	8	PRO	0	0.014	-0.001	11.203	0.113	0.113	0.000	0.000	0.000	0.000
8	R	9	PRO	0	-0.027	0.012	12.915	-0.021	-0.021	0.000	0.000	0.000	0.000
9	R	10	SER	0	-0.007	0.008	14.911	-0.010	-0.010	0.000	0.000	0.000	0.000
10	R	11	VAL	0	0.028	0.004	18.416	-0.009	-0.009	0.000	0.000	0.000	0.000
11	R	12	TRP	0	-0.102	-0.058	20.619	0.002	0.002	0.000	0.000	0.000	0.000
12	R	13	PHE	0	0.042	0.010	24.781	-0.010	-0.010	0.000	0.000	0.000	0.000
13	R	14	GLU	-1	-0.862	-0.915	27.960	0.073	0.073	0.000	0.000	0.000	0.000
14	R	15	ALA	0	-0.015	0.002	30.449	-0.005	-0.005	0.000	0.000	0.000	0.000
15	R	16	GLU	-1	-0.787	-0.868	33.448	0.030	0.030	0.000	0.000	0.000	0.000
16	R	17	PHE	0	0.011	-0.016	37.006	-0.004	-0.004	0.000	0.000	0.000	0.000
17	R	18	PHE	0	-0.037	-0.026	38.052	-0.001	-0.001	0.000	0.000	0.000	0.000
18	R	19	HIS	0	-0.031	-0.008	34.270	0.001	0.001	0.000	0.000	0.000	0.000
19	R	20	HIS	0	0.033	0.014	32.452	0.010	0.010	0.000	0.000	0.000	0.000
20	R	21	ILE	0	0.016	0.017	27.755	-0.009	-0.009	0.000	0.000	0.000	0.000
21	R	22	LEU	0	-0.040	-0.004	22.942	0.005	0.005	0.000	0.000	0.000	0.000
22	R	23	HIS	0	0.010	-0.015	23.558	-0.009	-0.009	0.000	0.000	0.000	0.000
23	R	24	TRP	0	-0.040	-0.023	17.098	-0.016	-0.016	0.000	0.000	0.000	0.000
24	R	25	THR	0	0.006	0.003	16.797	0.012	0.012	0.000	0.000	0.000	0.000
25	R	26	PRO	0	0.013	0.003	14.641	-0.032	-0.032	0.000	0.000	0.000	0.000
26	R	27	ILE	0	-0.015	-0.003	8.461	0.060	0.060	0.000	0.000	0.000	0.000
27	R	28	PRO	0	-0.008	-0.013	7.938	0.003	0.003	0.000	0.000	0.000	0.000
28	R	29	GLN	0	-0.020	-0.027	7.064	-0.145	-0.145	0.000	0.000	0.000	0.000
29	R	30	GLN	0	-0.011	0.024	8.441	-0.103	-0.103	0.000	0.000	0.000	0.000
30	R	31	SER	0	0.008	0.026	9.379	0.066	0.066	0.000	0.000	0.000	0.000
31	R	32	GLU	-1	-0.905	-0.964	11.033	-0.053	-0.053	0.000	0.000	0.000	0.000
32	R	33	SER	0	-0.048	-0.043	11.412	0.023	0.023	0.000	0.000	0.000	0.000
33	R	34	THR	0	-0.059	-0.032	10.588	-0.081	-0.081	0.000	0.000	0.000	0.000
34	R	35	CYS	0	-0.095	-0.043	12.860	0.035	0.035	0.000	0.000	0.000	0.000
35	R	36	TYR	0	0.001	-0.021	13.699	-0.044	-0.044	0.000	0.000	0.000	0.000
36	R	37	GLU	-1	-0.778	-0.843	16.992	-0.292	-0.292	0.000	0.000	0.000	0.000
37	R	38	VAL	0	-0.002	-0.004	18.927	0.014	0.014	0.000	0.000	0.000	0.000
38	R	39	ALA	0	-0.005	-0.008	21.760	-0.007	-0.007	0.000	0.000	0.000	0.000
39	R	40	LEU	0	-0.009	-0.010	23.791	0.016	0.016	0.000	0.000	0.000	0.000
40	R	41	LEU	0	0.003	0.009	26.934	-0.010	-0.010	0.000	0.000	0.000	0.000
41	R	42	ARG	1	0.898	0.931	28.915	0.056	0.056	0.000	0.000	0.000	0.000
42	R	43	TYR	0	-0.008	-0.026	31.556	-0.002	-0.002	0.000	0.000	0.000	0.000
43	R	44	GLY	0	-0.009	-0.016	33.606	0.005	0.005	0.000	0.000	0.000	0.000
44	R	45	ILE	0	0.020	0.018	33.821	0.000	0.000	0.000	0.000	0.000	0.000
45	R	46	GLU	-1	-0.925	-0.944	30.859	-0.076	-0.076	0.000	0.000	0.000	0.000
46	R	47	SER	0	-0.045	-0.036	29.344	-0.009	-0.009	0.000	0.000	0.000	0.000
47	R	48	TRP	0	-0.042	-0.025	24.363	0.003	0.003	0.000	0.000	0.000	0.000
48	R	49	ASN	0	-0.031	-0.007	26.968	-0.011	-0.011	0.000	0.000	0.000	0.000
49	R	50	SER	0	-0.020	-0.031	22.315	0.014	0.014	0.000	0.000	0.000	0.000
50	R	51	ILE	0	-0.043	-0.023	24.837	0.008	0.008	0.000	0.000	0.000	0.000
51	R	52	SER	0	0.030	0.009	23.625	0.003	0.003	0.000	0.000	0.000	0.000
52	R	53	GLN	0	0.018	0.000	21.392	0.011	0.011	0.000	0.000	0.000	0.000
53	R	55	SER	0	0.014	0.002	19.624	0.021	0.021	0.000	0.000	0.000	0.000
54	R	56	GLN	0	-0.015	-0.006	17.463	0.001	0.001	0.000	0.000	0.000	0.000
55	R	57	THR	0	-0.040	-0.019	19.606	0.017	0.017	0.000	0.000	0.000	0.000
56	R	58	LEU	0	0.030	0.004	17.864	0.000	0.000	0.000	0.000	0.000	0.000
57	R	59	SER	0	0.062	0.030	20.870	0.012	0.012	0.000	0.000	0.000	0.000
58	R	60	TYR	0	-0.060	-0.027	23.980	-0.013	-0.013	0.000	0.000	0.000	0.000
59	R	61	ASP	-1	-0.785	-0.861	26.133	-0.017	-0.017	0.000	0.000	0.000	0.000
60	R	62	LEU	0	0.033	0.012	26.342	-0.011	-0.011	0.000	0.000	0.000	0.000
61	R	63	THR	0	-0.042	-0.024	30.481	-0.001	-0.001	0.000	0.000	0.000	0.000
62	R	64	ALA	0	-0.001	-0.010	33.935	-0.001	-0.001	0.000	0.000	0.000	0.000
63	R	65	VAL	0	-0.027	-0.007	30.250	-0.003	-0.003	0.000	0.000	0.000	0.000
64	R	66	THR	0	-0.035	-0.036	31.510	0.001	0.001	0.000	0.000	0.000	0.000
65	R	67	LEU	0	0.019	0.016	34.603	0.006	0.006	0.000	0.000	0.000	0.000
66	R	68	ASP	-1	-0.789	-0.887	38.042	-0.038	-0.038	0.000	0.000	0.000	0.000
67	R	69	LEU	0	-0.074	0.002	34.429	0.001	0.001	0.000	0.000	0.000	0.000
68	R	70	TYR	0	-0.014	-0.045	37.764	0.005	0.005	0.000	0.000	0.000	0.000
69	R	71	HIS	0	-0.049	-0.018	41.151	0.002	0.002	0.000	0.000	0.000	0.000
70	R	72	SER	0	-0.060	-0.052	38.178	-0.004	-0.004	0.000	0.000	0.000	0.000
71	R	73	ASN	0	-0.018	-0.010	37.294	0.006	0.006	0.000	0.000	0.000	0.000
72	R	74	GLY	0	0.025	0.018	34.805	0.003	0.003	0.000	0.000	0.000	0.000
73	R	75	TYR	0	0.004	-0.011	30.220	-0.008	-0.008	0.000	0.000	0.000	0.000
74	R	76	ARG	1	0.813	0.909	26.317	0.025	0.025	0.000	0.000	0.000	0.000
75	R	77	ALA	0	0.041	0.024	25.229	-0.010	-0.010	0.000	0.000	0.000	0.000
76	R	78	ARG	1	0.838	0.940	20.137	0.188	0.188	0.000	0.000	0.000	0.000
77	R	79	VAL	0	0.027	0.023	17.060	-0.009	-0.009	0.000	0.000	0.000	0.000
78	R	80	ARG	1	0.808	0.903	14.065	0.462	0.462	0.000	0.000	0.000	0.000
79	R	81	ALA	0	0.047	0.034	10.882	0.031	0.031	0.000	0.000	0.000	0.000
80	R	82	VAL	0	0.000	-0.022	12.627	-0.112	-0.112	0.000	0.000	0.000	0.000
81	R	83	ASP	-1	-0.729	-0.843	8.360	-0.999	-0.999	0.000	0.000	0.000	0.000
82	R	84	GLY	0	0.021	0.014	10.778	-0.194	-0.194	0.000	0.000	0.000	0.000
83	R	85	SER	0	-0.032	-0.020	12.908	0.013	0.013	0.000	0.000	0.000	0.000
84	R	86	ARG	1	0.842	0.929	3.535	3.317	3.432	-0.001	-0.026	-0.087	0.000
85	R	87	HIS	0	0.043	0.000	10.762	0.155	0.155	0.000	0.000	0.000	0.000
86	R	88	SER	0	-0.003	0.013	9.687	-0.141	-0.141	0.000	0.000	0.000	0.000
87	R	89	GLN	0	-0.028	-0.031	10.279	0.164	0.164	0.000	0.000	0.000	0.000
88	R	90	TRP	0	0.026	0.003	12.729	0.035	0.035	0.000	0.000	0.000	0.000
89	R	91	THR	0	-0.011	-0.011	15.110	0.006	0.006	0.000	0.000	0.000	0.000
90	R	92	VAL	0	-0.005	-0.018	17.262	-0.013	-0.013	0.000	0.000	0.000	0.000
91	R	93	THR	0	0.021	0.014	21.110	0.015	0.015	0.000	0.000	0.000	0.000
92	R	94	ASN	0	0.007	0.002	22.626	-0.010	-0.010	0.000	0.000	0.000	0.000
93	R	95	THR	0	-0.040	-0.035	24.910	-0.003	-0.003	0.000	0.000	0.000	0.000
94	R	96	ARG	1	0.853	0.928	27.959	0.003	0.003	0.000	0.000	0.000	0.000
95	R	97	PHE	0	0.062	0.051	29.636	0.002	0.002	0.000	0.000	0.000	0.000
96	R	98	SER	0	0.035	-0.008	31.444	-0.006	-0.006	0.000	0.000	0.000	0.000
97	R	99	VAL	0	0.064	0.032	35.285	0.004	0.004	0.000	0.000	0.000	0.000
98	R	100	ASP	-1	-0.836	-0.887	37.107	0.008	0.008	0.000	0.000	0.000	0.000
99	R	101	GLU	-1	-0.852	-0.908	31.162	0.018	0.018	0.000	0.000	0.000	0.000
100	R	102	VAL	0	-0.075	-0.010	34.448	0.003	0.003	0.000	0.000	0.000	0.000
101	R	103	THR	0	-0.042	-0.027	35.685	0.004	0.004	0.000	0.000	0.000	0.000
102	R	104	LEU	0	-0.003	0.012	37.904	-0.003	-0.003	0.000	0.000	0.000	0.000
103	R	105	THR	0	0.010	-0.019	39.870	0.003	0.003	0.000	0.000	0.000	0.000
104	R	106	VAL	0	-0.008	-0.012	42.878	-0.002	-0.002	0.000	0.000	0.000	0.000
105	R	107	GLY	0	-0.001	0.002	45.177	0.001	0.001	0.000	0.000	0.000	0.000
106	R	108	SER	0	-0.051	-0.025	46.520	0.000	0.000	0.000	0.000	0.000	0.000
107	R	109	VAL	0	-0.004	0.005	49.039	0.000	0.000	0.000	0.000	0.000	0.000
108	R	110	ASN	0	-0.010	0.000	52.028	-0.002	-0.002	0.000	0.000	0.000	0.000
109	R	111	LEU	0	0.005	0.003	55.066	0.000	0.000	0.000	0.000	0.000	0.000
110	R	112	GLU	-1	-0.769	-0.857	58.272	0.008	0.008	0.000	0.000	0.000	0.000
111	R	113	ILE	0	0.034	0.016	62.046	0.001	0.001	0.000	0.000	0.000	0.000
112	R	114	HIS	0	-0.032	-0.032	64.522	-0.001	-0.001	0.000	0.000	0.000	0.000
113	R	115	ASN	0	-0.041	-0.026	67.776	0.000	0.000	0.000	0.000	0.000	0.000
114	R	116	GLY	0	0.047	0.027	69.548	0.000	0.000	0.000	0.000	0.000	0.000
115	R	117	PHE	0	-0.076	-0.044	65.088	0.001	0.001	0.000	0.000	0.000	0.000
116	R	118	ILE	0	0.053	0.045	59.492	-0.001	-0.001	0.000	0.000	0.000	0.000
117	R	119	LEU	0	-0.043	-0.029	61.671	0.000	0.000	0.000	0.000	0.000	0.000
118	R	120	GLY	0	0.022	0.005	57.648	0.000	0.000	0.000	0.000	0.000	0.000
119	R	121	LYS	1	0.791	0.873	56.498	-0.009	-0.009	0.000	0.000	0.000	0.000
120	R	122	ILE	0	0.017	0.003	50.530	0.001	0.001	0.000	0.000	0.000	0.000
121	R	123	GLN	0	-0.034	-0.007	51.056	-0.002	-0.002	0.000	0.000	0.000	0.000
122	R	124	LEU	0	0.032	0.012	47.925	0.001	0.001	0.000	0.000	0.000	0.000
123	R	125	PRO	0	-0.029	0.003	43.942	-0.001	-0.001	0.000	0.000	0.000	0.000
124	R	126	ARG	1	0.818	0.879	46.072	-0.001	-0.001	0.000	0.000	0.000	0.000
125	R	127	PRO	0	0.034	0.037	41.193	-0.001	-0.001	0.000	0.000	0.000	0.000
126	R	128	LYS	1	0.984	0.970	39.369	0.016	0.016	0.000	0.000	0.000	0.000
127	R	129	MET	0	-0.058	-0.030	35.949	-0.004	-0.004	0.000	0.000	0.000	0.000
128	R	130	ALA	0	0.016	0.029	41.353	-0.003	-0.003	0.000	0.000	0.000	0.000
129	R	131	PRO	0	-0.001	0.004	42.319	0.000	0.000	0.000	0.000	0.000	0.000
130	R	132	ALA	0	0.004	0.008	45.478	0.002	0.002	0.000	0.000	0.000	0.000
131	R	133	GLN	0	0.001	0.000	47.916	0.002	0.002	0.000	0.000	0.000	0.000
132	R	134	ASP	-1	-0.839	-0.912	44.383	-0.018	-0.018	0.000	0.000	0.000	0.000
133	R	135	THR	0	0.001	-0.024	45.838	0.001	0.001	0.000	0.000	0.000	0.000
134	R	136	TYR	0	0.038	0.008	43.891	0.000	0.000	0.000	0.000	0.000	0.000
135	R	137	GLU	-1	-0.773	-0.882	47.298	0.001	0.001	0.000	0.000	0.000	0.000
136	R	138	SER	0	-0.077	-0.024	48.923	0.000	0.000	0.000	0.000	0.000	0.000
137	R	139	ILE	0	-0.017	-0.002	43.489	0.000	0.000	0.000	0.000	0.000	0.000
138	R	140	PHE	0	-0.033	-0.013	42.026	0.001	0.001	0.000	0.000	0.000	0.000
139	R	141	SER	0	0.047	0.024	48.183	0.001	0.001	0.000	0.000	0.000	0.000
140	R	142	HIS	0	-0.007	0.000	51.278	0.001	0.001	0.000	0.000	0.000	0.000
141	R	143	PHE	0	0.000	-0.016	50.568	0.001	0.001	0.000	0.000	0.000	0.000
142	R	144	ARG	1	0.794	0.887	49.370	-0.004	-0.004	0.000	0.000	0.000	0.000
143	R	145	GLU	-1	-0.822	-0.896	49.783	0.019	0.019	0.000	0.000	0.000	0.000
144	R	146	TYR	0	-0.022	-0.043	48.905	0.001	0.001	0.000	0.000	0.000	0.000
145	R	147	GLU	-1	-0.845	-0.909	47.953	0.030	0.030	0.000	0.000	0.000	0.000
146	R	148	ILE	0	-0.023	-0.015	49.966	-0.001	-0.001	0.000	0.000	0.000	0.000
147	R	149	ALA	0	0.014	0.020	49.728	0.001	0.001	0.000	0.000	0.000	0.000
148	R	150	ILE	0	-0.020	-0.023	51.698	-0.001	-0.001	0.000	0.000	0.000	0.000
149	R	151	ARG	1	0.845	0.918	51.237	-0.035	-0.035	0.000	0.000	0.000	0.000
150	R	152	LYS	1	0.824	0.899	54.854	-0.028	-0.028	0.000	0.000	0.000	0.000
151	R	153	VAL	0	0.003	0.009	55.389	0.002	0.002	0.000	0.000	0.000	0.000
152	R	154	PRO	0	0.040	-0.005	58.244	-0.001	-0.001	0.000	0.000	0.000	0.000
153	R	155	GLY	0	-0.007	0.003	57.609	-0.001	-0.001	0.000	0.000	0.000	0.000
154	R	156	GLN	0	0.008	0.010	54.186	0.002	0.002	0.000	0.000	0.000	0.000
155	R	157	PHE	0	0.020	0.014	46.136	-0.001	-0.001	0.000	0.000	0.000	0.000
156	R	158	THR	0	-0.034	-0.021	50.452	0.002	0.002	0.000	0.000	0.000	0.000
157	R	159	PHE	0	0.013	-0.004	48.846	-0.002	-0.002	0.000	0.000	0.000	0.000
158	R	160	THR	0	-0.030	-0.007	52.999	0.001	0.001	0.000	0.000	0.000	0.000
159	R	161	HIS	0	0.033	0.003	49.342	-0.001	-0.001	0.000	0.000	0.000	0.000
160	R	162	LYS	1	0.894	0.957	53.719	-0.020	-0.020	0.000	0.000	0.000	0.000
161	R	163	LYS	1	0.869	0.951	49.261	-0.025	-0.025	0.000	0.000	0.000	0.000
162	R	164	VAL	0	-0.040	-0.030	53.943	-0.001	-0.001	0.000	0.000	0.000	0.000
163	R	165	LYS	1	0.810	0.878	53.956	-0.017	-0.017	0.000	0.000	0.000	0.000
164	R	166	HIS	0	0.067	0.044	55.693	-0.002	-0.002	0.000	0.000	0.000	0.000
165	R	167	GLU	-1	-0.726	-0.796	52.692	0.010	0.010	0.000	0.000	0.000	0.000
166	R	168	GLN	0	-0.009	-0.007	54.982	0.000	0.000	0.000	0.000	0.000	0.000
167	R	169	PHE	0	-0.008	0.006	54.657	0.000	0.000	0.000	0.000	0.000	0.000
168	R	170	SER	0	0.031	0.020	59.350	0.000	0.000	0.000	0.000	0.000	0.000
169	R	171	LEU	0	-0.028	-0.019	57.669	0.001	0.001	0.000	0.000	0.000	0.000
170	R	172	LEU	0	0.033	0.022	62.323	-0.001	-0.001	0.000	0.000	0.000	0.000
171	R	173	THR	0	0.015	0.000	64.612	0.001	0.001	0.000	0.000	0.000	0.000
172	R	174	SER	0	0.005	-0.003	65.928	-0.001	-0.001	0.000	0.000	0.000	0.000
173	R	175	GLY	0	-0.004	0.012	67.778	0.000	0.000	0.000	0.000	0.000	0.000
174	R	176	GLU	-1	-0.850	-0.922	65.267	0.025	0.025	0.000	0.000	0.000	0.000
175	R	177	VAL	0	-0.045	-0.009	61.313	0.001	0.001	0.000	0.000	0.000	0.000
176	R	178	GLY	0	0.012	0.010	63.749	-0.001	-0.001	0.000	0.000	0.000	0.000
177	R	179	GLU	-1	-0.819	-0.889	57.399	0.023	0.023	0.000	0.000	0.000	0.000
178	R	180	PHE	0	-0.023	-0.018	58.161	0.001	0.001	0.000	0.000	0.000	0.000
179	R	181	CYS	0	0.001	0.011	51.952	0.001	0.001	0.000	0.000	0.000	0.000
180	R	182	VAL	0	-0.030	-0.028	52.522	0.001	0.001	0.000	0.000	0.000	0.000
181	R	183	GLN	0	-0.017	-0.012	44.896	0.001	0.001	0.000	0.000	0.000	0.000
182	R	184	VAL	0	0.009	-0.007	48.195	0.000	0.000	0.000	0.000	0.000	0.000
183	R	185	LYS	1	0.932	0.969	43.560	-0.034	-0.034	0.000	0.000	0.000	0.000
184	R	186	PRO	0	-0.028	0.011	44.050	-0.001	-0.001	0.000	0.000	0.000	0.000
185	R	187	SER	0	-0.029	-0.038	44.933	0.003	0.003	0.000	0.000	0.000	0.000
186	R	188	VAL	0	0.056	0.012	45.729	-0.002	-0.002	0.000	0.000	0.000	0.000
187	R	189	ALA	0	-0.018	0.002	46.813	0.001	0.001	0.000	0.000	0.000	0.000
188	R	190	SER	0	-0.031	-0.009	48.324	0.001	0.001	0.000	0.000	0.000	0.000
189	R	191	ARG	1	0.841	0.879	41.089	-0.006	-0.006	0.000	0.000	0.000	0.000
190	R	192	SER	0	0.016	0.013	39.456	0.001	0.001	0.000	0.000	0.000	0.000
191	R	193	ASN	0	-0.064	-0.037	39.125	0.003	0.003	0.000	0.000	0.000	0.000
192	R	194	LYS	1	0.931	0.957	34.169	-0.041	-0.041	0.000	0.000	0.000	0.000
193	R	195	GLY	0	0.028	0.016	39.326	-0.004	-0.004	0.000	0.000	0.000	0.000
194	R	196	MET	0	-0.043	-0.021	35.922	0.006	0.006	0.000	0.000	0.000	0.000
195	R	197	TRP	0	-0.037	-0.032	40.900	-0.004	-0.004	0.000	0.000	0.000	0.000
196	R	198	SER	0	-0.005	-0.008	42.587	0.000	0.000	0.000	0.000	0.000	0.000
197	R	199	LYS	1	0.874	0.922	44.407	-0.018	-0.018	0.000	0.000	0.000	0.000
198	R	200	GLU	-1	-0.822	-0.885	45.396	0.034	0.034	0.000	0.000	0.000	0.000
199	R	201	GLU	-1	-0.836	-0.900	48.658	0.017	0.017	0.000	0.000	0.000	0.000
200	R	203	ILE	0	-0.062	-0.046	55.239	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(R:2:GLY)