FMO DATABASE

FMODB ID: LZZV9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1976844.216439
FMO2-HF: Nuclear repulsion	1905291.297748
FMO2-HF: Total energy	-71552.918691
FMO2-MP2: Total energy	-71762.735176

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.
99.929	102.082	4.341	-2.833	-3.66	0.001

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 : 1.034 / q_NPA : 0.998

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	0.999	1.001	3.312	22.619	25.089	0.009	-1.130	-1.349	0.003
4	S	6	THR	0	-0.010	0.006	2.229	1.653	0.824	4.332	-1.526	-1.977	-0.002
5	S	7	PHE	0	0.045	0.011	4.165	2.476	2.988	0.000	-0.177	-0.334	0.000
6	S	8	ARG	1	0.784	0.842	5.820	23.829	23.829	0.000	0.000	0.000	0.000
7	S	9	LEU	0	0.001	0.002	7.692	1.699	1.699	0.000	0.000	0.000	0.000
8	S	10	VAL	0	-0.003	0.004	8.453	1.649	1.649	0.000	0.000	0.000	0.000
9	S	11	VAL	0	0.025	0.003	9.526	1.475	1.475	0.000	0.000	0.000	0.000
10	S	12	ASP	-1	-0.848	-0.918	11.968	-16.300	-16.300	0.000	0.000	0.000	0.000
11	S	13	ALA	0	0.001	-0.009	13.438	1.096	1.096	0.000	0.000	0.000	0.000
12	S	14	LEU	0	0.013	0.004	13.642	0.764	0.764	0.000	0.000	0.000	0.000
13	S	15	LEU	0	-0.028	-0.016	15.566	0.920	0.920	0.000	0.000	0.000	0.000
14	S	16	MET	0	-0.049	-0.026	15.850	0.939	0.939	0.000	0.000	0.000	0.000
15	S	17	ALA	0	0.008	0.011	18.981	0.671	0.671	0.000	0.000	0.000	0.000
16	S	18	ILE	0	-0.001	-0.006	19.027	0.634	0.634	0.000	0.000	0.000	0.000
17	S	19	VAL	0	0.026	0.026	22.159	0.591	0.591	0.000	0.000	0.000	0.000
18	S	20	LEU	0	0.014	0.010	22.523	0.540	0.540	0.000	0.000	0.000	0.000
19	S	21	LEU	0	-0.014	0.004	24.565	0.460	0.460	0.000	0.000	0.000	0.000
20	S	22	GLN	0	-0.021	-0.045	25.913	0.097	0.097	0.000	0.000	0.000	0.000
21	S	23	ASN	0	-0.074	-0.031	27.916	0.664	0.664	0.000	0.000	0.000	0.000
22	S	24	LEU	0	-0.002	-0.004	27.715	0.330	0.330	0.000	0.000	0.000	0.000
23	S	25	VAL	0	0.004	0.018	30.162	0.301	0.301	0.000	0.000	0.000	0.000
24	S	26	PRO	0	0.037	0.002	31.792	-0.136	-0.136	0.000	0.000	0.000	0.000
25	S	27	PHE	0	-0.025	-0.012	32.579	0.000	0.000	0.000	0.000	0.000	0.000
26	S	28	LEU	0	0.016	0.010	27.638	-0.086	-0.086	0.000	0.000	0.000	0.000
27	S	29	GLY	0	0.049	0.036	30.162	-0.197	-0.197	0.000	0.000	0.000	0.000
28	S	30	TYR	0	-0.036	-0.040	31.262	-0.075	-0.075	0.000	0.000	0.000	0.000
29	S	31	ILE	0	0.049	0.025	34.279	0.003	0.003	0.000	0.000	0.000	0.000
30	S	32	PRO	0	-0.034	-0.039	37.110	0.067	0.067	0.000	0.000	0.000	0.000
31	S	33	PHE	0	-0.016	0.020	40.740	-0.016	-0.016	0.000	0.000	0.000	0.000
32	S	34	GLY	0	0.019	0.023	43.492	0.090	0.090	0.000	0.000	0.000	0.000
33	S	35	PRO	0	0.001	-0.002	44.632	-0.069	-0.069	0.000	0.000	0.000	0.000
34	S	36	PHE	0	0.026	0.012	42.443	-0.076	-0.076	0.000	0.000	0.000	0.000
35	S	37	SER	0	0.016	-0.022	38.313	0.033	0.033	0.000	0.000	0.000	0.000
36	S	38	MET	0	-0.019	0.031	35.450	-0.150	-0.150	0.000	0.000	0.000	0.000
37	S	39	THR	0	-0.001	-0.016	31.774	-0.181	-0.181	0.000	0.000	0.000	0.000
38	S	40	LEU	0	0.027	0.006	29.450	-0.061	-0.061	0.000	0.000	0.000	0.000
39	S	41	ILE	0	-0.027	-0.012	26.731	-0.332	-0.332	0.000	0.000	0.000	0.000
40	S	42	GLY	0	0.027	0.028	26.721	-0.250	-0.250	0.000	0.000	0.000	0.000
41	S	43	LEU	0	0.019	-0.012	26.143	-0.322	-0.322	0.000	0.000	0.000	0.000
42	S	44	THR	0	-0.003	-0.001	22.473	-0.391	-0.391	0.000	0.000	0.000	0.000
43	S	45	VAL	0	0.031	0.013	21.760	-0.652	-0.652	0.000	0.000	0.000	0.000
44	S	46	ILE	0	0.061	0.042	22.147	-0.422	-0.422	0.000	0.000	0.000	0.000
45	S	47	VAL	0	-0.015	-0.006	18.667	-0.355	-0.355	0.000	0.000	0.000	0.000
46	S	48	ALA	0	0.003	-0.005	17.694	-0.534	-0.534	0.000	0.000	0.000	0.000
47	S	49	GLY	0	0.040	0.014	17.768	-0.557	-0.557	0.000	0.000	0.000	0.000
48	S	50	SER	0	-0.095	-0.044	19.361	-0.167	-0.167	0.000	0.000	0.000	0.000
49	S	51	ALA	0	0.015	-0.012	16.290	0.023	0.023	0.000	0.000	0.000	0.000
50	S	52	LEU	0	-0.085	-0.025	11.794	-1.201	-1.201	0.000	0.000	0.000	0.000
51	S	53	GLY	0	0.034	0.013	14.619	-0.557	-0.557	0.000	0.000	0.000	0.000
52	S	54	PRO	0	0.027	0.010	17.210	0.027	0.027	0.000	0.000	0.000	0.000
53	S	55	ARG	1	0.897	0.954	13.656	15.941	15.941	0.000	0.000	0.000	0.000
54	S	56	ASP	-1	-0.654	-0.799	13.391	-18.160	-18.160	0.000	0.000	0.000	0.000
55	S	57	GLY	0	0.021	0.022	16.549	0.468	0.468	0.000	0.000	0.000	0.000
56	S	58	LEU	0	-0.040	-0.003	18.926	0.541	0.541	0.000	0.000	0.000	0.000
57	S	59	LEU	0	0.015	0.009	15.083	0.505	0.505	0.000	0.000	0.000	0.000
58	S	60	ILE	0	-0.013	-0.016	17.478	0.483	0.483	0.000	0.000	0.000	0.000
59	S	61	GLY	0	0.037	0.022	20.673	0.470	0.470	0.000	0.000	0.000	0.000
60	S	62	GLY	0	0.008	-0.020	22.535	0.497	0.497	0.000	0.000	0.000	0.000
61	S	63	PHE	0	-0.020	-0.022	21.296	0.367	0.367	0.000	0.000	0.000	0.000
62	S	64	TRP	0	0.028	0.014	23.415	0.292	0.292	0.000	0.000	0.000	0.000
63	S	65	GLY	0	0.050	0.024	26.444	0.295	0.295	0.000	0.000	0.000	0.000
64	S	66	LEU	0	-0.001	0.011	25.856	0.335	0.335	0.000	0.000	0.000	0.000
65	S	67	ILE	0	-0.002	-0.007	25.443	0.282	0.282	0.000	0.000	0.000	0.000
66	S	68	THR	0	-0.038	-0.036	29.225	0.255	0.255	0.000	0.000	0.000	0.000
67	S	69	PHE	0	-0.009	0.010	31.229	0.242	0.242	0.000	0.000	0.000	0.000
68	S	70	VAL	0	0.055	0.022	30.725	0.242	0.242	0.000	0.000	0.000	0.000
69	S	71	ARG	1	0.795	0.902	32.303	8.746	8.746	0.000	0.000	0.000	0.000
70	S	72	ALA	0	-0.024	-0.001	34.743	0.196	0.196	0.000	0.000	0.000	0.000
71	S	73	PHE	0	-0.047	-0.012	36.500	0.217	0.217	0.000	0.000	0.000	0.000
72	S	74	THR	0	-0.037	-0.032	35.479	0.099	0.099	0.000	0.000	0.000	0.000
73	S	75	TRP	0	0.006	0.007	32.495	0.038	0.038	0.000	0.000	0.000	0.000
74	S	76	PRO	0	0.041	0.030	36.787	-0.218	-0.218	0.000	0.000	0.000	0.000
75	S	77	SER	0	-0.009	-0.002	35.670	0.030	0.030	0.000	0.000	0.000	0.000
76	S	78	SER	0	0.031	0.017	37.704	0.140	0.140	0.000	0.000	0.000	0.000
77	S	79	PRO	0	0.078	0.024	40.866	-0.019	-0.019	0.000	0.000	0.000	0.000
78	S	80	VAL	0	-0.005	-0.010	41.839	0.085	0.085	0.000	0.000	0.000	0.000
79	S	81	ALA	0	-0.050	-0.022	38.524	-0.084	-0.084	0.000	0.000	0.000	0.000
80	S	82	PRO	0	0.016	-0.003	40.249	-0.064	-0.064	0.000	0.000	0.000	0.000
81	S	83	LEU	0	-0.025	0.002	42.103	0.083	0.083	0.000	0.000	0.000	0.000
82	S	84	ILE	0	0.039	0.028	38.641	-0.012	-0.012	0.000	0.000	0.000	0.000
83	S	85	PHE	0	-0.026	-0.034	35.511	-0.107	-0.107	0.000	0.000	0.000	0.000
84	S	86	THR	0	0.071	0.030	36.254	-0.193	-0.193	0.000	0.000	0.000	0.000
85	S	87	ASN	0	0.018	0.009	37.876	-0.051	-0.051	0.000	0.000	0.000	0.000
86	S	88	PRO	0	0.001	-0.002	32.431	-0.064	-0.064	0.000	0.000	0.000	0.000
87	S	89	LEU	0	0.017	0.010	32.561	-0.251	-0.251	0.000	0.000	0.000	0.000
88	S	90	ILE	0	0.027	0.007	33.757	-0.205	-0.205	0.000	0.000	0.000	0.000
89	S	91	SER	0	-0.019	-0.005	33.132	-0.110	-0.110	0.000	0.000	0.000	0.000
90	S	92	ILE	0	-0.006	-0.006	27.829	-0.244	-0.244	0.000	0.000	0.000	0.000
91	S	93	LEU	0	-0.005	0.004	29.100	-0.320	-0.320	0.000	0.000	0.000	0.000
92	S	94	PRO	0	-0.002	-0.001	29.874	-0.247	-0.247	0.000	0.000	0.000	0.000
93	S	95	ARG	1	0.899	0.964	27.399	8.702	8.702	0.000	0.000	0.000	0.000
94	S	96	LEU	0	0.019	0.022	23.824	-0.400	-0.400	0.000	0.000	0.000	0.000
95	S	97	LEU	0	-0.032	-0.023	25.023	-0.419	-0.419	0.000	0.000	0.000	0.000
96	S	98	MET	0	-0.029	0.014	27.354	-0.041	-0.041	0.000	0.000	0.000	0.000
97	S	99	GLY	0	0.051	0.016	23.446	-0.179	-0.179	0.000	0.000	0.000	0.000
98	S	100	LEU	0	-0.034	-0.026	22.014	-0.591	-0.591	0.000	0.000	0.000	0.000
99	S	101	VAL	0	0.024	0.014	24.093	-0.282	-0.282	0.000	0.000	0.000	0.000
100	S	102	ALA	0	-0.007	0.021	23.769	-0.104	-0.104	0.000	0.000	0.000	0.000
101	S	103	GLY	0	0.027	0.003	21.226	-0.231	-0.231	0.000	0.000	0.000	0.000
102	S	104	SER	0	-0.025	-0.031	21.913	-0.107	-0.107	0.000	0.000	0.000	0.000
103	S	105	LEU	0	0.030	0.025	23.688	-0.036	-0.036	0.000	0.000	0.000	0.000
104	S	106	TYR	0	0.024	0.014	19.701	0.307	0.307	0.000	0.000	0.000	0.000
105	S	107	LEU	0	-0.018	-0.024	18.694	-0.080	-0.080	0.000	0.000	0.000	0.000
106	S	108	TRP	0	0.030	0.000	22.609	0.065	0.065	0.000	0.000	0.000	0.000
107	S	109	GLY	0	0.019	0.002	26.135	0.244	0.244	0.000	0.000	0.000	0.000
108	S	110	ARG	1	0.879	0.924	21.384	13.137	13.137	0.000	0.000	0.000	0.000
109	S	111	HIS	0	0.012	0.026	24.521	-0.217	-0.217	0.000	0.000	0.000	0.000
110	S	112	ARG	1	0.854	0.950	25.876	10.304	10.304	0.000	0.000	0.000	0.000
111	S	113	GLN	0	-0.035	-0.020	25.776	0.121	0.121	0.000	0.000	0.000	0.000
112	S	114	TRP	0	0.030	0.043	28.149	0.217	0.217	0.000	0.000	0.000	0.000
113	S	115	SER	0	0.007	-0.024	26.821	-0.553	-0.553	0.000	0.000	0.000	0.000
114	S	116	MET	0	-0.033	-0.023	18.849	0.097	0.097	0.000	0.000	0.000	0.000
115	S	117	ARG	1	0.908	0.931	24.577	9.905	9.905	0.000	0.000	0.000	0.000
116	S	118	GLN	0	0.092	0.055	27.229	-0.221	-0.221	0.000	0.000	0.000	0.000
117	S	119	ALA	0	0.022	0.024	25.201	0.187	0.187	0.000	0.000	0.000	0.000
118	S	120	MET	0	-0.031	0.002	20.088	0.117	0.117	0.000	0.000	0.000	0.000
119	S	121	GLN	0	0.012	0.015	25.716	0.071	0.071	0.000	0.000	0.000	0.000
120	S	122	VAL	0	0.041	0.022	29.345	0.154	0.154	0.000	0.000	0.000	0.000
121	S	123	ALA	0	-0.002	-0.003	25.739	0.227	0.227	0.000	0.000	0.000	0.000
122	S	124	ALA	0	0.008	0.001	27.293	-0.151	-0.151	0.000	0.000	0.000	0.000
123	S	125	GLY	0	0.045	0.017	28.638	0.146	0.146	0.000	0.000	0.000	0.000
124	S	126	CYS	0	-0.046	-0.005	30.327	0.283	0.283	0.000	0.000	0.000	0.000
125	S	127	ALA	0	-0.004	0.008	27.589	0.144	0.144	0.000	0.000	0.000	0.000
126	S	128	ALA	0	0.051	0.024	29.654	0.035	0.035	0.000	0.000	0.000	0.000
127	S	129	LEU	0	0.188	0.088	32.124	0.143	0.143	0.000	0.000	0.000	0.000
128	S	130	THR	0	-0.102	-0.049	30.669	0.110	0.110	0.000	0.000	0.000	0.000
129	S	131	ASN	0	-0.144	-0.090	31.015	-0.310	-0.310	0.000	0.000	0.000	0.000
130	S	132	THR	0	0.018	-0.021	32.811	0.121	0.121	0.000	0.000	0.000	0.000
131	S	133	VAL	0	-0.012	-0.013	36.375	0.206	0.206	0.000	0.000	0.000	0.000
132	S	134	LEU	0	0.006	0.017	32.822	0.189	0.189	0.000	0.000	0.000	0.000
133	S	135	VAL	0	0.064	0.045	35.328	0.142	0.142	0.000	0.000	0.000	0.000
134	S	136	LEU	0	-0.003	-0.008	37.633	0.198	0.198	0.000	0.000	0.000	0.000
135	S	137	GLY	0	0.006	0.003	39.429	0.183	0.183	0.000	0.000	0.000	0.000
136	S	138	LEU	0	-0.077	-0.046	34.973	0.105	0.105	0.000	0.000	0.000	0.000
137	S	139	VAL	0	-0.010	-0.009	39.443	0.107	0.107	0.000	0.000	0.000	0.000
138	S	140	PHE	0	0.015	-0.002	42.220	0.191	0.191	0.000	0.000	0.000	0.000
139	S	141	LEU	0	-0.042	-0.022	40.367	0.136	0.136	0.000	0.000	0.000	0.000
140	S	142	PHE	0	0.017	0.005	39.724	0.073	0.073	0.000	0.000	0.000	0.000
141	S	143	TYR	0	-0.022	-0.009	44.340	0.148	0.148	0.000	0.000	0.000	0.000
142	S	144	GLN	0	-0.057	-0.021	47.278	0.089	0.089	0.000	0.000	0.000	0.000
143	S	145	THR	0	0.002	-0.001	46.584	0.075	0.075	0.000	0.000	0.000	0.000
144	S	146	PRO	0	-0.028	-0.003	47.606	-0.064	-0.064	0.000	0.000	0.000	0.000
145	S	147	ALA	0	-0.010	-0.015	46.229	-0.104	-0.104	0.000	0.000	0.000	0.000
146	S	148	VAL	0	-0.001	0.018	45.659	-0.069	-0.069	0.000	0.000	0.000	0.000
147	S	160	LEU	0	0.046	0.002	50.268	0.044	0.044	0.000	0.000	0.000	0.000
148	S	161	GLY	0	0.099	0.030	50.835	-0.102	-0.102	0.000	0.000	0.000	0.000
149	S	162	TYR	0	0.015	0.005	51.352	-0.070	-0.070	0.000	0.000	0.000	0.000
150	S	163	VAL	0	0.020	0.021	48.946	-0.049	-0.049	0.000	0.000	0.000	0.000
151	S	164	LEU	0	0.004	0.030	45.429	-0.120	-0.120	0.000	0.000	0.000	0.000
152	S	165	MET	0	0.019	0.007	47.065	-0.164	-0.164	0.000	0.000	0.000	0.000
153	S	166	ILE	0	0.004	-0.002	48.579	-0.078	-0.078	0.000	0.000	0.000	0.000
154	S	167	SER	0	-0.021	-0.013	44.307	-0.110	-0.110	0.000	0.000	0.000	0.000
155	S	168	LEU	0	-0.043	-0.005	43.342	-0.170	-0.170	0.000	0.000	0.000	0.000
156	S	169	PHE	0	0.026	0.002	44.511	-0.115	-0.115	0.000	0.000	0.000	0.000
157	S	170	THR	0	-0.050	-0.020	44.129	-0.021	-0.021	0.000	0.000	0.000	0.000
158	S	171	ASN	0	-0.043	-0.045	39.527	-0.319	-0.319	0.000	0.000	0.000	0.000
159	S	172	GLY	0	0.006	0.004	40.709	-0.149	-0.149	0.000	0.000	0.000	0.000
160	S	173	ILE	0	0.022	0.009	42.538	0.049	0.049	0.000	0.000	0.000	0.000
161	S	174	PRO	0	-0.016	-0.002	38.789	-0.094	-0.094	0.000	0.000	0.000	0.000
162	S	175	GLU	-1	-0.822	-0.900	35.587	-8.630	-8.630	0.000	0.000	0.000	0.000
163	S	176	LEU	0	0.011	0.021	37.081	-0.162	-0.162	0.000	0.000	0.000	0.000
164	S	177	ILE	0	0.008	0.001	37.275	-0.029	-0.029	0.000	0.000	0.000	0.000
165	S	178	LEU	0	-0.009	-0.006	32.480	-0.177	-0.177	0.000	0.000	0.000	0.000
166	S	179	ASP	-1	-0.883	-0.941	33.176	-8.754	-8.754	0.000	0.000	0.000	0.000
167	S	180	VAL	0	-0.003	-0.010	34.404	-0.160	-0.160	0.000	0.000	0.000	0.000
168	S	181	LEU	0	-0.080	-0.017	31.105	-0.148	-0.148	0.000	0.000	0.000	0.000
169	S	182	VAL	0	-0.001	-0.040	28.951	-0.231	-0.231	0.000	0.000	0.000	0.000
170	S	183	ALA	0	0.067	0.041	29.616	-0.283	-0.283	0.000	0.000	0.000	0.000
171	S	184	PRO	0	-0.037	-0.007	30.789	-0.237	-0.237	0.000	0.000	0.000	0.000
172	S	185	LEU	0	-0.005	-0.011	28.550	-0.375	-0.375	0.000	0.000	0.000	0.000
173	S	186	ILE	0	0.042	0.030	24.206	-0.340	-0.340	0.000	0.000	0.000	0.000
174	S	187	ALA	0	-0.010	0.005	25.135	-0.505	-0.505	0.000	0.000	0.000	0.000
175	S	188	MET	0	-0.031	-0.006	24.455	-0.539	-0.539	0.000	0.000	0.000	0.000
176	S	189	PRO	0	-0.039	0.003	22.761	-0.514	-0.514	0.000	0.000	0.000	0.000
177	S	190	LEU	0	0.070	0.032	19.115	-0.352	-0.352	0.000	0.000	0.000	0.000
178	S	191	ARG	1	0.894	0.940	19.367	10.890	10.890	0.000	0.000	0.000	0.000
179	S	192	ARG	1	0.945	0.951	19.459	11.764	11.764	0.000	0.000	0.000	0.000
180	S	193	GLN	0	0.014	0.024	15.915	-1.513	-1.513	0.000	0.000	0.000	0.000
181	S	194	TRP	0	0.071	0.033	14.032	-0.571	-0.571	0.000	0.000	0.000	0.000
182	S	195	GLU	-1	-0.863	-0.911	14.999	-17.183	-17.183	0.000	0.000	0.000	0.000
183	S	196	ARG	1	0.882	0.926	12.873	16.569	16.569	0.000	0.000	0.000	0.000
184	S	197	LEU	0	0.008	0.002	9.129	-1.885	-1.885	0.000	0.000	0.000	0.000
185	S	198	LYS	1	0.840	0.910	10.497	16.194	16.194	0.000	0.000	0.000	0.000
186	S	199	PRO	0	-0.083	-0.007	11.222	-0.342	-0.342	0.000	0.000	0.000	0.000
187	S	200	GLN	0	-0.021	0.001	6.552	-4.673	-4.673	0.000	0.000	0.000	0.000

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