FMO DATABASE

FMODB ID: 399ML

Calculation Name: 4RFS-S-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RFS

Chain ID: S

ChEMBL ID:

UniProt ID: Q03PY5

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	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	187
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1980503.51552
FMO2-HF: Nuclear repulsion	1908954.080167
FMO2-HF: Total energy	-71549.435353
FMO2-MP2: Total energy	-71759.757348

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(S:3:ARG)

Summations of interaction energy for fragment #1(S:3:ARG)

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.
100.82	97.605	9.627	-1.695	-4.716	-0.002

Interaction energy analysis for fragmet #1(S:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.031 / q_NPA : 0.990

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	S	5	LYS	1	1.001	1.002	3.540	21.799	24.597	0.009	-1.291	-1.516	0.005
4	S	6	THR	0	-0.017	0.025	2.148	3.351	-3.258	9.618	-0.156	-2.853	-0.008
5	S	7	PHE	0	0.049	0.011	4.171	1.299	1.895	0.000	-0.248	-0.347	0.001
6	S	8	ARG	1	0.887	0.940	5.727	23.296	23.296	0.000	0.000	0.000	0.000
7	S	9	LEU	0	-0.007	0.005	7.868	1.402	1.402	0.000	0.000	0.000	0.000
8	S	10	VAL	0	0.003	0.002	8.259	1.507	1.507	0.000	0.000	0.000	0.000
9	S	11	VAL	0	0.025	0.006	9.468	1.334	1.334	0.000	0.000	0.000	0.000
10	S	12	ASP	-1	-0.844	-0.915	11.838	-16.838	-16.838	0.000	0.000	0.000	0.000
11	S	13	ALA	0	0.015	-0.013	13.462	1.057	1.057	0.000	0.000	0.000	0.000
12	S	14	LEU	0	0.013	0.007	13.388	0.726	0.726	0.000	0.000	0.000	0.000
13	S	15	LEU	0	-0.042	-0.018	15.409	0.909	0.909	0.000	0.000	0.000	0.000
14	S	16	MET	0	-0.037	-0.028	15.959	0.868	0.868	0.000	0.000	0.000	0.000
15	S	17	ALA	0	0.008	0.010	18.969	0.662	0.662	0.000	0.000	0.000	0.000
16	S	18	ILE	0	0.005	0.002	19.382	0.604	0.604	0.000	0.000	0.000	0.000
17	S	19	VAL	0	0.031	0.026	22.081	0.573	0.573	0.000	0.000	0.000	0.000
18	S	20	LEU	0	0.009	0.025	22.996	0.558	0.558	0.000	0.000	0.000	0.000
19	S	21	LEU	0	-0.019	-0.001	24.055	0.449	0.449	0.000	0.000	0.000	0.000
20	S	22	GLN	0	-0.001	-0.028	25.875	0.148	0.148	0.000	0.000	0.000	0.000
21	S	23	ASN	0	-0.117	-0.078	27.598	0.643	0.643	0.000	0.000	0.000	0.000
22	S	24	LEU	0	-0.002	0.000	28.118	0.324	0.324	0.000	0.000	0.000	0.000
23	S	25	VAL	0	-0.015	0.014	30.106	0.304	0.304	0.000	0.000	0.000	0.000
24	S	26	PRO	0	0.034	-0.003	31.723	-0.137	-0.137	0.000	0.000	0.000	0.000
25	S	27	PHE	0	-0.023	-0.011	32.857	-0.001	-0.001	0.000	0.000	0.000	0.000
26	S	28	LEU	0	0.018	0.017	27.401	-0.082	-0.082	0.000	0.000	0.000	0.000
27	S	29	GLY	0	0.044	0.023	30.020	-0.196	-0.196	0.000	0.000	0.000	0.000
28	S	30	TYR	0	-0.034	-0.036	31.126	-0.071	-0.071	0.000	0.000	0.000	0.000
29	S	31	ILE	0	0.037	0.015	34.114	-0.006	-0.006	0.000	0.000	0.000	0.000
30	S	32	PRO	0	-0.040	-0.043	36.939	0.069	0.069	0.000	0.000	0.000	0.000
31	S	33	PHE	0	-0.006	0.028	40.565	-0.014	-0.014	0.000	0.000	0.000	0.000
32	S	34	GLY	0	0.023	0.023	43.287	0.089	0.089	0.000	0.000	0.000	0.000
33	S	35	PRO	0	0.001	-0.003	44.457	-0.070	-0.070	0.000	0.000	0.000	0.000
34	S	36	PHE	0	0.016	0.017	42.111	-0.077	-0.077	0.000	0.000	0.000	0.000
35	S	37	SER	0	0.014	-0.026	38.244	0.032	0.032	0.000	0.000	0.000	0.000
36	S	38	MET	0	0.022	0.050	34.881	-0.097	-0.097	0.000	0.000	0.000	0.000
37	S	39	THR	0	-0.030	-0.015	31.258	-0.166	-0.166	0.000	0.000	0.000	0.000
38	S	40	LEU	0	0.012	-0.003	29.207	-0.071	-0.071	0.000	0.000	0.000	0.000
39	S	41	ILE	0	-0.018	-0.023	26.515	-0.349	-0.349	0.000	0.000	0.000	0.000
40	S	42	GLY	0	0.033	0.022	26.488	-0.251	-0.251	0.000	0.000	0.000	0.000
41	S	43	LEU	0	0.024	-0.010	25.935	-0.329	-0.329	0.000	0.000	0.000	0.000
42	S	44	THR	0	-0.056	0.004	22.653	-0.468	-0.468	0.000	0.000	0.000	0.000
43	S	45	VAL	0	0.067	0.026	21.492	-0.615	-0.615	0.000	0.000	0.000	0.000
44	S	46	ILE	0	-0.014	0.014	21.815	-0.485	-0.485	0.000	0.000	0.000	0.000
45	S	47	VAL	0	0.025	-0.107	18.710	-0.475	-0.475	0.000	0.000	0.000	0.000
46	S	48	ALA	0	0.078	-0.005	17.385	-0.533	-0.533	0.000	0.000	0.000	0.000
47	S	49	GLY	0	0.036	0.009	17.405	-0.546	-0.546	0.000	0.000	0.000	0.000
48	S	50	SER	0	-0.097	-0.045	18.939	-0.348	-0.348	0.000	0.000	0.000	0.000
49	S	51	ALA	0	-0.014	-0.029	15.906	0.011	0.011	0.000	0.000	0.000	0.000
50	S	52	LEU	0	-0.068	-0.019	11.741	-1.281	-1.281	0.000	0.000	0.000	0.000
51	S	53	GLY	0	0.028	0.014	14.205	-0.609	-0.609	0.000	0.000	0.000	0.000
52	S	54	PRO	0	0.027	0.006	16.764	0.108	0.108	0.000	0.000	0.000	0.000
53	S	55	ARG	1	0.878	0.942	14.204	15.757	15.757	0.000	0.000	0.000	0.000
54	S	56	ASP	-1	-0.727	-0.874	13.543	-17.846	-17.846	0.000	0.000	0.000	0.000
55	S	57	GLY	0	0.017	0.019	16.845	0.489	0.489	0.000	0.000	0.000	0.000
56	S	58	LEU	0	-0.043	-0.005	19.596	0.547	0.547	0.000	0.000	0.000	0.000
57	S	59	LEU	0	0.016	0.008	15.660	0.543	0.543	0.000	0.000	0.000	0.000
58	S	60	ILE	0	-0.010	-0.008	18.059	0.468	0.468	0.000	0.000	0.000	0.000
59	S	61	GLY	0	0.030	0.019	20.903	0.464	0.464	0.000	0.000	0.000	0.000
60	S	62	GLY	0	0.018	-0.016	23.046	0.493	0.493	0.000	0.000	0.000	0.000
61	S	63	PHE	0	-0.034	-0.022	21.661	0.363	0.363	0.000	0.000	0.000	0.000
62	S	64	TRP	0	0.029	0.021	23.807	0.273	0.273	0.000	0.000	0.000	0.000
63	S	65	GLY	0	0.030	0.011	26.686	0.302	0.302	0.000	0.000	0.000	0.000
64	S	66	LEU	0	0.020	0.022	26.078	0.325	0.325	0.000	0.000	0.000	0.000
65	S	67	ILE	0	0.012	-0.004	25.544	0.289	0.289	0.000	0.000	0.000	0.000
66	S	68	THR	0	-0.038	-0.033	29.447	0.211	0.211	0.000	0.000	0.000	0.000
67	S	69	PHE	0	-0.014	0.013	31.702	0.245	0.245	0.000	0.000	0.000	0.000
68	S	70	VAL	0	0.057	0.026	30.663	0.237	0.237	0.000	0.000	0.000	0.000
69	S	71	ARG	1	0.802	0.905	32.349	8.716	8.716	0.000	0.000	0.000	0.000
70	S	72	ALA	0	-0.017	0.002	34.857	0.190	0.190	0.000	0.000	0.000	0.000
71	S	73	PHE	0	-0.043	-0.011	36.758	0.217	0.217	0.000	0.000	0.000	0.000
72	S	74	THR	0	-0.041	-0.040	35.602	0.102	0.102	0.000	0.000	0.000	0.000
73	S	75	TRP	0	0.032	0.021	32.497	0.036	0.036	0.000	0.000	0.000	0.000
74	S	76	PRO	0	0.048	0.037	36.816	-0.223	-0.223	0.000	0.000	0.000	0.000
75	S	77	SER	0	-0.025	-0.013	35.754	-0.027	-0.027	0.000	0.000	0.000	0.000
76	S	78	SER	0	0.027	0.021	37.731	0.128	0.128	0.000	0.000	0.000	0.000
77	S	79	PRO	0	0.075	0.024	40.762	-0.020	-0.020	0.000	0.000	0.000	0.000
78	S	80	VAL	0	0.009	-0.004	41.865	0.087	0.087	0.000	0.000	0.000	0.000
79	S	81	ALA	0	-0.050	-0.028	38.711	-0.089	-0.089	0.000	0.000	0.000	0.000
80	S	82	PRO	0	0.012	-0.002	40.590	-0.061	-0.061	0.000	0.000	0.000	0.000
81	S	83	LEU	0	-0.024	0.003	42.410	0.087	0.087	0.000	0.000	0.000	0.000
82	S	84	ILE	0	0.058	0.037	38.795	-0.015	-0.015	0.000	0.000	0.000	0.000
83	S	85	PHE	0	-0.044	-0.023	35.856	-0.115	-0.115	0.000	0.000	0.000	0.000
84	S	86	THR	0	0.077	0.024	36.765	-0.192	-0.192	0.000	0.000	0.000	0.000
85	S	87	ASN	0	0.001	0.003	38.650	-0.031	-0.031	0.000	0.000	0.000	0.000
86	S	88	PRO	0	-0.014	-0.003	33.303	-0.069	-0.069	0.000	0.000	0.000	0.000
87	S	89	LEU	0	0.045	0.017	33.310	-0.254	-0.254	0.000	0.000	0.000	0.000
88	S	90	ILE	0	0.042	0.004	34.444	-0.209	-0.209	0.000	0.000	0.000	0.000
89	S	91	SER	0	-0.051	-0.029	33.253	-0.181	-0.181	0.000	0.000	0.000	0.000
90	S	92	ILE	0	0.013	0.004	28.669	-0.234	-0.234	0.000	0.000	0.000	0.000
91	S	93	LEU	0	-0.007	-0.001	29.721	-0.319	-0.319	0.000	0.000	0.000	0.000
92	S	94	PRO	0	-0.017	-0.004	30.456	-0.257	-0.257	0.000	0.000	0.000	0.000
93	S	95	ARG	1	0.915	0.971	27.653	8.851	8.851	0.000	0.000	0.000	0.000
94	S	96	LEU	0	0.001	0.001	24.138	-0.397	-0.397	0.000	0.000	0.000	0.000
95	S	97	LEU	0	-0.013	-0.015	25.562	-0.423	-0.423	0.000	0.000	0.000	0.000
96	S	98	MET	0	-0.019	0.022	26.886	0.046	0.046	0.000	0.000	0.000	0.000
97	S	99	GLY	0	0.026	0.006	23.516	-0.193	-0.193	0.000	0.000	0.000	0.000
98	S	100	LEU	0	-0.039	-0.032	22.552	-0.609	-0.609	0.000	0.000	0.000	0.000
99	S	101	VAL	0	0.036	0.025	24.362	-0.296	-0.296	0.000	0.000	0.000	0.000
100	S	102	ALA	0	-0.024	0.009	23.306	-0.122	-0.122	0.000	0.000	0.000	0.000
101	S	103	GLY	0	0.033	0.003	20.846	-0.237	-0.237	0.000	0.000	0.000	0.000
102	S	104	SER	0	0.007	-0.014	21.471	-0.141	-0.141	0.000	0.000	0.000	0.000
103	S	105	LEU	0	0.008	0.017	23.433	-0.049	-0.049	0.000	0.000	0.000	0.000
104	S	106	TYR	0	0.014	0.017	19.280	0.303	0.303	0.000	0.000	0.000	0.000
105	S	107	LEU	0	-0.024	-0.024	18.248	-0.097	-0.097	0.000	0.000	0.000	0.000
106	S	108	TRP	0	0.004	-0.007	22.219	0.052	0.052	0.000	0.000	0.000	0.000
107	S	109	GLY	0	0.017	0.003	25.870	0.239	0.239	0.000	0.000	0.000	0.000
108	S	110	ARG	1	0.929	0.961	21.711	13.297	13.297	0.000	0.000	0.000	0.000
109	S	111	HIS	0	0.008	0.020	24.326	-0.273	-0.273	0.000	0.000	0.000	0.000
110	S	112	ARG	1	0.865	0.948	25.651	10.285	10.285	0.000	0.000	0.000	0.000
111	S	113	GLN	0	-0.013	-0.006	25.791	0.120	0.120	0.000	0.000	0.000	0.000
112	S	114	TRP	0	0.031	0.041	27.855	0.205	0.205	0.000	0.000	0.000	0.000
113	S	115	SER	0	-0.015	-0.019	26.558	-0.576	-0.576	0.000	0.000	0.000	0.000
114	S	116	MET	0	-0.029	-0.017	18.340	0.102	0.102	0.000	0.000	0.000	0.000
115	S	117	ARG	1	0.954	0.970	24.179	10.030	10.030	0.000	0.000	0.000	0.000
116	S	118	GLN	0	0.057	0.013	26.825	-0.025	-0.025	0.000	0.000	0.000	0.000
117	S	119	ALA	0	0.049	0.038	24.741	0.199	0.199	0.000	0.000	0.000	0.000
118	S	120	MET	0	-0.046	-0.004	19.863	0.134	0.134	0.000	0.000	0.000	0.000
119	S	121	GLN	0	-0.016	-0.009	25.298	0.157	0.157	0.000	0.000	0.000	0.000
120	S	122	VAL	0	0.044	0.023	28.940	0.165	0.165	0.000	0.000	0.000	0.000
121	S	123	ALA	0	-0.010	-0.009	25.298	0.229	0.229	0.000	0.000	0.000	0.000
122	S	124	ALA	0	0.016	0.004	26.879	-0.153	-0.153	0.000	0.000	0.000	0.000
123	S	125	GLY	0	0.049	0.022	28.246	0.151	0.151	0.000	0.000	0.000	0.000
124	S	126	CYS	0	-0.046	-0.003	29.871	0.279	0.279	0.000	0.000	0.000	0.000
125	S	127	ALA	0	0.013	0.005	27.222	0.148	0.148	0.000	0.000	0.000	0.000
126	S	128	ALA	0	0.064	0.033	29.261	0.048	0.048	0.000	0.000	0.000	0.000
127	S	129	LEU	0	0.194	0.079	31.761	0.146	0.146	0.000	0.000	0.000	0.000
128	S	130	THR	0	-0.117	-0.064	30.663	0.089	0.089	0.000	0.000	0.000	0.000
129	S	131	ASN	0	-0.114	-0.052	30.898	-0.377	-0.377	0.000	0.000	0.000	0.000
130	S	132	THR	0	0.004	-0.035	32.774	0.125	0.125	0.000	0.000	0.000	0.000
131	S	133	VAL	0	0.004	-0.003	36.196	0.199	0.199	0.000	0.000	0.000	0.000
132	S	134	LEU	0	-0.010	0.005	33.167	0.192	0.192	0.000	0.000	0.000	0.000
133	S	135	VAL	0	0.070	0.056	35.847	0.151	0.151	0.000	0.000	0.000	0.000
134	S	136	LEU	0	0.001	-0.002	38.050	0.201	0.201	0.000	0.000	0.000	0.000
135	S	137	GLY	0	0.007	0.006	39.896	0.184	0.184	0.000	0.000	0.000	0.000
136	S	138	LEU	0	-0.071	-0.035	35.866	0.109	0.109	0.000	0.000	0.000	0.000
137	S	139	VAL	0	-0.015	-0.008	40.060	0.109	0.109	0.000	0.000	0.000	0.000
138	S	140	PHE	0	0.003	-0.007	42.786	0.189	0.189	0.000	0.000	0.000	0.000
139	S	141	LEU	0	-0.032	-0.018	40.943	0.136	0.136	0.000	0.000	0.000	0.000
140	S	142	PHE	0	0.007	-0.001	40.380	0.078	0.078	0.000	0.000	0.000	0.000
141	S	143	TYR	0	0.034	-0.047	45.030	0.156	0.156	0.000	0.000	0.000	0.000
142	S	144	GLN	0	-0.073	-0.040	47.937	0.087	0.087	0.000	0.000	0.000	0.000
143	S	145	THR	0	-0.026	-0.013	47.388	0.073	0.073	0.000	0.000	0.000	0.000
144	S	146	PRO	0	-0.019	-0.002	48.346	-0.063	-0.063	0.000	0.000	0.000	0.000
145	S	147	ALA	0	0.002	-0.010	46.953	-0.103	-0.103	0.000	0.000	0.000	0.000
146	S	148	VAL	0	-0.007	0.016	46.561	-0.061	-0.061	0.000	0.000	0.000	0.000
147	S	160	LEU	0	0.045	-0.017	50.800	0.043	0.043	0.000	0.000	0.000	0.000
148	S	161	GLY	0	0.134	0.012	51.411	-0.107	-0.107	0.000	0.000	0.000	0.000
149	S	162	TYR	0	0.002	-0.007	51.855	-0.066	-0.066	0.000	0.000	0.000	0.000
150	S	163	VAL	0	0.017	0.038	49.164	-0.043	-0.043	0.000	0.000	0.000	0.000
151	S	164	LEU	0	-0.046	0.111	46.242	-0.123	-0.123	0.000	0.000	0.000	0.000
152	S	165	MET	0	0.015	-0.010	47.469	-0.141	-0.141	0.000	0.000	0.000	0.000
153	S	166	ILE	0	0.026	0.017	48.678	-0.077	-0.077	0.000	0.000	0.000	0.000
154	S	167	SER	0	-0.038	-0.020	44.597	-0.119	-0.119	0.000	0.000	0.000	0.000
155	S	168	LEU	0	-0.064	-0.014	43.835	-0.155	-0.155	0.000	0.000	0.000	0.000
156	S	169	PHE	0	0.026	0.005	44.379	-0.113	-0.113	0.000	0.000	0.000	0.000
157	S	170	THR	0	-0.061	-0.045	43.625	-0.025	-0.025	0.000	0.000	0.000	0.000
158	S	171	ASN	0	0.012	0.003	40.075	-0.217	-0.217	0.000	0.000	0.000	0.000
159	S	172	GLY	0	-0.007	-0.009	40.404	-0.150	-0.150	0.000	0.000	0.000	0.000
160	S	173	ILE	0	0.007	0.019	42.221	0.043	0.043	0.000	0.000	0.000	0.000
161	S	174	PRO	0	-0.014	-0.004	38.876	-0.099	-0.099	0.000	0.000	0.000	0.000
162	S	175	GLU	-1	-0.821	-0.917	35.434	-8.557	-8.557	0.000	0.000	0.000	0.000
163	S	176	LEU	0	-0.004	0.014	36.757	-0.165	-0.165	0.000	0.000	0.000	0.000
164	S	177	ILE	0	0.009	0.007	36.902	-0.038	-0.038	0.000	0.000	0.000	0.000
165	S	178	LEU	0	0.001	-0.007	32.546	-0.181	-0.181	0.000	0.000	0.000	0.000
166	S	179	ASP	-1	-0.918	-0.949	32.855	-8.749	-8.749	0.000	0.000	0.000	0.000
167	S	180	VAL	0	0.011	-0.005	34.051	-0.163	-0.163	0.000	0.000	0.000	0.000
168	S	181	LEU	0	-0.073	-0.027	31.123	-0.157	-0.157	0.000	0.000	0.000	0.000
169	S	182	VAL	0	0.020	-0.065	28.629	-0.240	-0.240	0.000	0.000	0.000	0.000
170	S	183	ALA	0	0.091	0.044	29.279	-0.293	-0.293	0.000	0.000	0.000	0.000
171	S	184	PRO	0	-0.031	0.002	30.428	-0.240	-0.240	0.000	0.000	0.000	0.000
172	S	185	LEU	0	0.008	-0.010	27.868	-0.379	-0.379	0.000	0.000	0.000	0.000
173	S	186	ILE	0	0.015	0.058	24.654	-0.283	-0.283	0.000	0.000	0.000	0.000
174	S	187	ALA	0	-0.022	0.002	24.818	-0.520	-0.520	0.000	0.000	0.000	0.000
175	S	188	MET	0	-0.088	-0.038	24.123	-0.420	-0.420	0.000	0.000	0.000	0.000
176	S	189	PRO	0	-0.063	-0.019	22.528	-0.581	-0.581	0.000	0.000	0.000	0.000
177	S	190	LEU	0	0.056	0.167	18.371	-0.381	-0.381	0.000	0.000	0.000	0.000
178	S	191	ARG	1	0.930	0.966	19.023	11.048	11.048	0.000	0.000	0.000	0.000
179	S	192	ARG	1	0.964	0.958	19.233	11.881	11.881	0.000	0.000	0.000	0.000
180	S	193	GLN	0	0.008	0.015	15.454	-1.448	-1.448	0.000	0.000	0.000	0.000
181	S	194	TRP	0	0.081	0.036	13.558	-0.666	-0.666	0.000	0.000	0.000	0.000
182	S	195	GLU	-1	-1.012	-0.990	14.607	-16.026	-16.026	0.000	0.000	0.000	0.000
183	S	196	ARG	1	0.949	0.957	12.563	16.660	16.660	0.000	0.000	0.000	0.000
184	S	197	LEU	0	0.051	0.025	8.839	-2.027	-2.027	0.000	0.000	0.000	0.000
185	S	198	LYS	1	0.893	0.933	10.172	16.947	16.947	0.000	0.000	0.000	0.000
186	S	199	PRO	0	-0.177	-0.034	10.878	-0.146	-0.146	0.000	0.000	0.000	0.000
187	S	200	GLN	0	0.035	0.026	6.346	-4.210	-4.210	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(S:3:ARG)