FMO DATABASE

FMODB ID: 944R2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1973533.315751
FMO2-HF: Nuclear repulsion	1901978.986771
FMO2-HF: Total energy	-71554.328979
FMO2-MP2: Total energy	-71763.891095

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.
97.091	100.196	0.981	-1.504	-2.582	0

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 : 1.005

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	0.996	3.369	22.406	24.301	0.008	-0.850	-1.054	0.002
4	S	6	THR	0	-0.003	0.009	2.553	1.268	2.039	0.973	-0.529	-1.215	-0.002
5	S	7	PHE	0	0.052	0.011	4.083	2.294	2.733	0.000	-0.125	-0.313	0.000
6	S	8	ARG	1	0.758	0.827	5.932	24.113	24.113	0.000	0.000	0.000	0.000
7	S	9	LEU	0	0.039	0.027	8.074	1.523	1.523	0.000	0.000	0.000	0.000
8	S	10	VAL	0	0.019	0.013	8.504	1.631	1.631	0.000	0.000	0.000	0.000
9	S	11	VAL	0	-0.001	0.001	9.436	1.547	1.547	0.000	0.000	0.000	0.000
10	S	12	ASP	-1	-0.855	-0.939	11.915	-16.483	-16.483	0.000	0.000	0.000	0.000
11	S	13	ALA	0	-0.017	-0.008	13.394	1.193	1.193	0.000	0.000	0.000	0.000
12	S	14	LEU	0	0.004	-0.003	13.475	0.979	0.979	0.000	0.000	0.000	0.000
13	S	15	LEU	0	-0.016	-0.007	15.421	0.963	0.963	0.000	0.000	0.000	0.000
14	S	16	MET	0	-0.025	-0.010	16.241	0.981	0.981	0.000	0.000	0.000	0.000
15	S	17	ALA	0	0.018	0.007	18.961	0.725	0.725	0.000	0.000	0.000	0.000
16	S	18	ILE	0	-0.014	-0.003	18.774	0.627	0.627	0.000	0.000	0.000	0.000
17	S	19	VAL	0	0.016	0.011	22.076	0.605	0.605	0.000	0.000	0.000	0.000
18	S	20	LEU	0	-0.003	0.002	22.512	0.567	0.567	0.000	0.000	0.000	0.000
19	S	21	LEU	0	0.007	0.009	24.645	0.468	0.468	0.000	0.000	0.000	0.000
20	S	22	GLN	0	-0.009	-0.031	25.458	0.100	0.100	0.000	0.000	0.000	0.000
21	S	23	ASN	0	-0.061	-0.032	27.868	0.690	0.690	0.000	0.000	0.000	0.000
22	S	24	LEU	0	0.014	0.007	27.836	0.357	0.357	0.000	0.000	0.000	0.000
23	S	25	VAL	0	-0.002	0.011	30.083	0.271	0.271	0.000	0.000	0.000	0.000
24	S	26	PRO	0	0.040	0.014	31.758	-0.138	-0.138	0.000	0.000	0.000	0.000
25	S	27	PHE	0	0.001	0.004	32.812	-0.057	-0.057	0.000	0.000	0.000	0.000
26	S	28	LEU	0	0.021	0.013	27.809	-0.097	-0.097	0.000	0.000	0.000	0.000
27	S	29	GLY	0	0.029	0.022	29.270	-0.358	-0.358	0.000	0.000	0.000	0.000
28	S	30	TYR	0	-0.064	-0.044	31.046	-0.060	-0.060	0.000	0.000	0.000	0.000
29	S	31	ILE	0	0.042	0.029	34.231	0.021	0.021	0.000	0.000	0.000	0.000
30	S	32	PRO	0	-0.030	-0.034	37.139	0.056	0.056	0.000	0.000	0.000	0.000
31	S	33	PHE	0	-0.021	0.016	40.790	-0.034	-0.034	0.000	0.000	0.000	0.000
32	S	34	GLY	0	0.022	0.015	43.177	0.108	0.108	0.000	0.000	0.000	0.000
33	S	35	PRO	0	-0.012	-0.013	44.487	-0.084	-0.084	0.000	0.000	0.000	0.000
34	S	36	PHE	0	0.030	0.014	42.420	-0.027	-0.027	0.000	0.000	0.000	0.000
35	S	37	SER	0	0.015	-0.008	38.054	0.034	0.034	0.000	0.000	0.000	0.000
36	S	38	MET	0	-0.008	0.038	35.092	-0.175	-0.175	0.000	0.000	0.000	0.000
37	S	39	THR	0	0.004	-0.021	31.990	-0.143	-0.143	0.000	0.000	0.000	0.000
38	S	40	LEU	0	0.017	-0.011	29.137	-0.110	-0.110	0.000	0.000	0.000	0.000
39	S	41	ILE	0	-0.003	0.008	26.469	-0.370	-0.370	0.000	0.000	0.000	0.000
40	S	42	GLY	0	0.029	0.020	26.364	-0.300	-0.300	0.000	0.000	0.000	0.000
41	S	43	LEU	0	0.027	-0.003	25.669	-0.298	-0.298	0.000	0.000	0.000	0.000
42	S	44	THR	0	-0.016	-0.025	22.348	-0.374	-0.374	0.000	0.000	0.000	0.000
43	S	45	VAL	0	0.017	0.015	21.591	-0.654	-0.654	0.000	0.000	0.000	0.000
44	S	46	ILE	0	0.050	0.025	21.985	-0.418	-0.418	0.000	0.000	0.000	0.000
45	S	47	VAL	0	-0.043	-0.011	18.379	-0.421	-0.421	0.000	0.000	0.000	0.000
46	S	48	ALA	0	0.015	0.011	17.458	-0.637	-0.637	0.000	0.000	0.000	0.000
47	S	49	GLY	0	0.035	0.008	17.443	-0.618	-0.618	0.000	0.000	0.000	0.000
48	S	50	SER	0	-0.102	-0.060	19.182	-0.167	-0.167	0.000	0.000	0.000	0.000
49	S	51	ALA	0	-0.002	-0.012	15.721	0.043	0.043	0.000	0.000	0.000	0.000
50	S	52	LEU	0	-0.058	-0.008	11.451	-1.282	-1.282	0.000	0.000	0.000	0.000
51	S	53	GLY	0	0.044	0.016	14.296	-0.631	-0.631	0.000	0.000	0.000	0.000
52	S	54	PRO	0	0.026	0.019	16.931	0.133	0.133	0.000	0.000	0.000	0.000
53	S	55	ARG	1	0.910	0.968	14.185	15.884	15.884	0.000	0.000	0.000	0.000
54	S	56	ASP	-1	-0.673	-0.813	13.622	-18.044	-18.044	0.000	0.000	0.000	0.000
55	S	57	GLY	0	0.012	0.008	16.674	0.472	0.472	0.000	0.000	0.000	0.000
56	S	58	LEU	0	-0.040	-0.010	19.602	0.468	0.468	0.000	0.000	0.000	0.000
57	S	59	LEU	0	-0.013	0.006	15.277	0.494	0.494	0.000	0.000	0.000	0.000
58	S	60	ILE	0	0.007	-0.007	17.402	0.531	0.531	0.000	0.000	0.000	0.000
59	S	61	GLY	0	0.044	0.023	20.800	0.479	0.479	0.000	0.000	0.000	0.000
60	S	62	GLY	0	0.018	-0.015	23.013	0.478	0.478	0.000	0.000	0.000	0.000
61	S	63	PHE	0	-0.023	-0.010	21.444	0.357	0.357	0.000	0.000	0.000	0.000
62	S	64	TRP	0	0.038	0.013	23.577	0.315	0.315	0.000	0.000	0.000	0.000
63	S	65	GLY	0	0.060	0.027	26.434	0.351	0.351	0.000	0.000	0.000	0.000
64	S	66	LEU	0	-0.001	0.008	26.206	0.376	0.376	0.000	0.000	0.000	0.000
65	S	67	ILE	0	0.010	0.004	25.357	0.307	0.307	0.000	0.000	0.000	0.000
66	S	68	THR	0	-0.095	-0.065	29.109	0.363	0.363	0.000	0.000	0.000	0.000
67	S	69	PHE	0	0.012	0.010	31.548	0.244	0.244	0.000	0.000	0.000	0.000
68	S	70	VAL	0	0.026	0.009	30.518	0.232	0.232	0.000	0.000	0.000	0.000
69	S	71	ARG	1	0.805	0.909	32.234	8.833	8.833	0.000	0.000	0.000	0.000
70	S	72	ALA	0	-0.018	-0.007	34.743	0.211	0.211	0.000	0.000	0.000	0.000
71	S	73	PHE	0	-0.010	0.001	36.613	0.235	0.235	0.000	0.000	0.000	0.000
72	S	74	THR	0	-0.072	-0.043	35.494	0.098	0.098	0.000	0.000	0.000	0.000
73	S	75	TRP	0	-0.004	-0.006	32.778	0.011	0.011	0.000	0.000	0.000	0.000
74	S	76	PRO	0	0.023	0.023	36.972	-0.213	-0.213	0.000	0.000	0.000	0.000
75	S	77	SER	0	0.005	0.005	35.590	0.073	0.073	0.000	0.000	0.000	0.000
76	S	78	SER	0	0.020	0.004	37.676	0.090	0.090	0.000	0.000	0.000	0.000
77	S	79	PRO	0	0.047	0.019	41.070	-0.024	-0.024	0.000	0.000	0.000	0.000
78	S	80	VAL	0	0.039	0.014	41.889	0.093	0.093	0.000	0.000	0.000	0.000
79	S	81	ALA	0	-0.023	-0.003	38.426	-0.057	-0.057	0.000	0.000	0.000	0.000
80	S	82	PRO	0	0.036	0.002	40.033	-0.080	-0.080	0.000	0.000	0.000	0.000
81	S	83	LEU	0	-0.032	-0.003	41.984	0.068	0.068	0.000	0.000	0.000	0.000
82	S	84	ILE	0	-0.003	0.013	38.766	0.039	0.039	0.000	0.000	0.000	0.000
83	S	85	PHE	0	0.017	-0.015	35.634	-0.120	-0.120	0.000	0.000	0.000	0.000
84	S	86	THR	0	0.048	0.031	36.115	-0.236	-0.236	0.000	0.000	0.000	0.000
85	S	87	ASN	0	0.039	0.016	38.078	-0.091	-0.091	0.000	0.000	0.000	0.000
86	S	88	PRO	0	0.021	0.017	32.976	-0.107	-0.107	0.000	0.000	0.000	0.000
87	S	89	LEU	0	-0.010	-0.011	33.015	-0.256	-0.256	0.000	0.000	0.000	0.000
88	S	90	ILE	0	0.009	0.006	34.129	-0.164	-0.164	0.000	0.000	0.000	0.000
89	S	91	SER	0	-0.027	-0.023	32.816	-0.107	-0.107	0.000	0.000	0.000	0.000
90	S	92	ILE	0	-0.035	-0.017	27.895	-0.279	-0.279	0.000	0.000	0.000	0.000
91	S	93	LEU	0	0.009	0.012	29.107	-0.330	-0.330	0.000	0.000	0.000	0.000
92	S	94	PRO	0	0.020	0.009	29.803	-0.258	-0.258	0.000	0.000	0.000	0.000
93	S	95	ARG	1	0.840	0.935	27.673	8.666	8.666	0.000	0.000	0.000	0.000
94	S	96	LEU	0	-0.012	0.012	24.032	-0.431	-0.431	0.000	0.000	0.000	0.000
95	S	97	LEU	0	0.006	-0.003	25.200	-0.407	-0.407	0.000	0.000	0.000	0.000
96	S	98	MET	0	-0.017	0.018	27.259	-0.324	-0.324	0.000	0.000	0.000	0.000
97	S	99	GLY	0	0.058	0.027	23.723	-0.207	-0.207	0.000	0.000	0.000	0.000
98	S	100	LEU	0	-0.022	-0.015	21.943	-0.582	-0.582	0.000	0.000	0.000	0.000
99	S	101	VAL	0	0.015	0.021	23.920	-0.305	-0.305	0.000	0.000	0.000	0.000
100	S	102	ALA	0	0.003	0.012	23.561	-0.110	-0.110	0.000	0.000	0.000	0.000
101	S	103	GLY	0	0.025	0.002	20.902	-0.242	-0.242	0.000	0.000	0.000	0.000
102	S	104	SER	0	-0.070	-0.062	21.598	-0.128	-0.128	0.000	0.000	0.000	0.000
103	S	105	LEU	0	0.049	0.015	23.730	-0.017	-0.017	0.000	0.000	0.000	0.000
104	S	106	TYR	0	0.027	0.019	19.089	0.325	0.325	0.000	0.000	0.000	0.000
105	S	107	LEU	0	-0.016	-0.015	18.441	-0.016	-0.016	0.000	0.000	0.000	0.000
106	S	108	TRP	0	0.046	0.020	22.459	0.081	0.081	0.000	0.000	0.000	0.000
107	S	109	GLY	0	0.019	-0.001	26.064	0.291	0.291	0.000	0.000	0.000	0.000
108	S	110	ARG	1	0.848	0.910	21.139	13.254	13.254	0.000	0.000	0.000	0.000
109	S	111	HIS	0	0.015	0.017	24.546	-0.159	-0.159	0.000	0.000	0.000	0.000
110	S	112	ARG	1	0.852	0.942	25.834	10.413	10.413	0.000	0.000	0.000	0.000
111	S	113	GLN	0	-0.024	-0.007	25.712	0.109	0.109	0.000	0.000	0.000	0.000
112	S	114	TRP	0	0.011	0.030	28.063	0.099	0.099	0.000	0.000	0.000	0.000
113	S	115	SER	0	0.025	-0.015	26.581	-0.604	-0.604	0.000	0.000	0.000	0.000
114	S	116	MET	0	-0.035	-0.028	18.459	0.029	0.029	0.000	0.000	0.000	0.000
115	S	117	ARG	1	0.903	0.936	24.307	9.886	9.886	0.000	0.000	0.000	0.000
116	S	118	GLN	0	0.102	0.066	27.066	-0.241	-0.241	0.000	0.000	0.000	0.000
117	S	119	ALA	0	0.028	0.019	25.005	0.160	0.160	0.000	0.000	0.000	0.000
118	S	120	MET	0	-0.026	0.005	19.900	0.054	0.054	0.000	0.000	0.000	0.000
119	S	121	GLN	0	0.026	0.025	25.535	-0.021	-0.021	0.000	0.000	0.000	0.000
120	S	122	VAL	0	0.025	0.015	29.191	0.209	0.209	0.000	0.000	0.000	0.000
121	S	123	ALA	0	0.006	0.008	25.586	0.201	0.201	0.000	0.000	0.000	0.000
122	S	124	ALA	0	-0.005	-0.002	27.404	0.036	0.036	0.000	0.000	0.000	0.000
123	S	125	GLY	0	0.066	0.038	28.374	0.133	0.133	0.000	0.000	0.000	0.000
124	S	126	CYS	0	-0.035	-0.016	29.993	0.242	0.242	0.000	0.000	0.000	0.000
125	S	127	ALA	0	-0.008	0.015	27.364	0.122	0.122	0.000	0.000	0.000	0.000
126	S	128	ALA	0	0.014	0.012	29.431	0.098	0.098	0.000	0.000	0.000	0.000
127	S	129	LEU	0	0.067	0.036	32.147	0.175	0.175	0.000	0.000	0.000	0.000
128	S	130	THR	0	-0.072	-0.062	30.958	0.085	0.085	0.000	0.000	0.000	0.000
129	S	131	ASN	0	-0.029	-0.008	31.023	-0.202	-0.202	0.000	0.000	0.000	0.000
130	S	132	THR	0	0.021	-0.032	32.837	0.122	0.122	0.000	0.000	0.000	0.000
131	S	133	VAL	0	-0.016	-0.017	36.469	0.213	0.213	0.000	0.000	0.000	0.000
132	S	134	LEU	0	-0.035	-0.004	32.909	0.165	0.165	0.000	0.000	0.000	0.000
133	S	135	VAL	0	0.029	0.016	35.214	0.137	0.137	0.000	0.000	0.000	0.000
134	S	136	LEU	0	-0.026	-0.007	37.519	0.201	0.201	0.000	0.000	0.000	0.000
135	S	137	GLY	0	0.029	0.011	39.741	0.184	0.184	0.000	0.000	0.000	0.000
136	S	138	LEU	0	-0.039	-0.023	35.063	0.138	0.138	0.000	0.000	0.000	0.000
137	S	139	VAL	0	0.014	-0.002	39.681	0.130	0.130	0.000	0.000	0.000	0.000
138	S	140	PHE	0	-0.006	-0.004	42.305	0.191	0.191	0.000	0.000	0.000	0.000
139	S	141	LEU	0	-0.036	-0.021	40.607	0.143	0.143	0.000	0.000	0.000	0.000
140	S	142	PHE	0	0.016	-0.005	39.828	0.086	0.086	0.000	0.000	0.000	0.000
141	S	143	TYR	0	-0.062	-0.011	44.465	0.154	0.154	0.000	0.000	0.000	0.000
142	S	144	GLN	0	-0.029	-0.002	47.767	0.084	0.084	0.000	0.000	0.000	0.000
143	S	145	THR	0	-0.008	-0.016	46.987	0.075	0.075	0.000	0.000	0.000	0.000
144	S	146	PRO	0	-0.018	0.007	47.573	-0.088	-0.088	0.000	0.000	0.000	0.000
145	S	147	ALA	0	-0.009	-0.020	45.924	-0.093	-0.093	0.000	0.000	0.000	0.000
146	S	148	VAL	0	-0.016	0.014	45.891	0.006	0.006	0.000	0.000	0.000	0.000
147	S	160	LEU	0	0.061	0.014	49.996	0.042	0.042	0.000	0.000	0.000	0.000
148	S	161	GLY	0	0.063	0.024	51.106	-0.083	-0.083	0.000	0.000	0.000	0.000
149	S	162	TYR	0	0.023	0.010	51.456	-0.074	-0.074	0.000	0.000	0.000	0.000
150	S	163	VAL	0	0.039	0.025	49.297	-0.050	-0.050	0.000	0.000	0.000	0.000
151	S	164	LEU	0	0.031	0.026	45.411	-0.122	-0.122	0.000	0.000	0.000	0.000
152	S	165	MET	0	0.029	0.010	47.106	-0.171	-0.171	0.000	0.000	0.000	0.000
153	S	166	ILE	0	-0.002	-0.002	48.725	-0.071	-0.071	0.000	0.000	0.000	0.000
154	S	167	SER	0	-0.007	-0.011	44.502	-0.119	-0.119	0.000	0.000	0.000	0.000
155	S	168	LEU	0	-0.027	0.002	43.332	-0.177	-0.177	0.000	0.000	0.000	0.000
156	S	169	PHE	0	0.025	0.009	44.248	-0.137	-0.137	0.000	0.000	0.000	0.000
157	S	170	THR	0	-0.081	-0.044	44.474	-0.075	-0.075	0.000	0.000	0.000	0.000
158	S	171	ASN	0	-0.036	-0.027	39.390	-0.321	-0.321	0.000	0.000	0.000	0.000
159	S	172	GLY	0	0.021	0.001	40.516	-0.167	-0.167	0.000	0.000	0.000	0.000
160	S	173	ILE	0	0.013	0.004	42.233	0.078	0.078	0.000	0.000	0.000	0.000
161	S	174	PRO	0	-0.020	-0.003	38.803	-0.106	-0.106	0.000	0.000	0.000	0.000
162	S	175	GLU	-1	-0.778	-0.889	35.153	-8.601	-8.601	0.000	0.000	0.000	0.000
163	S	176	LEU	0	0.001	0.018	36.979	-0.157	-0.157	0.000	0.000	0.000	0.000
164	S	177	ILE	0	0.010	-0.002	37.369	-0.061	-0.061	0.000	0.000	0.000	0.000
165	S	178	LEU	0	-0.018	0.002	32.301	-0.189	-0.189	0.000	0.000	0.000	0.000
166	S	179	ASP	-1	-0.861	-0.941	33.222	-8.821	-8.821	0.000	0.000	0.000	0.000
167	S	180	VAL	0	-0.012	-0.010	33.979	-0.202	-0.202	0.000	0.000	0.000	0.000
168	S	181	LEU	0	-0.034	0.004	30.855	-0.110	-0.110	0.000	0.000	0.000	0.000
169	S	182	VAL	0	-0.028	-0.037	28.912	-0.281	-0.281	0.000	0.000	0.000	0.000
170	S	183	ALA	0	0.049	0.028	29.650	-0.305	-0.305	0.000	0.000	0.000	0.000
171	S	184	PRO	0	-0.051	-0.020	30.839	-0.238	-0.238	0.000	0.000	0.000	0.000
172	S	185	LEU	0	0.004	0.003	28.393	-0.340	-0.340	0.000	0.000	0.000	0.000
173	S	186	ILE	0	0.057	0.023	24.003	-0.384	-0.384	0.000	0.000	0.000	0.000
174	S	187	ALA	0	0.035	0.012	24.736	-0.521	-0.521	0.000	0.000	0.000	0.000
175	S	188	MET	0	-0.049	-0.010	24.727	-0.464	-0.464	0.000	0.000	0.000	0.000
176	S	189	PRO	0	-0.003	0.008	22.568	-0.429	-0.429	0.000	0.000	0.000	0.000
177	S	190	LEU	0	0.057	0.040	19.295	-0.670	-0.670	0.000	0.000	0.000	0.000
178	S	191	ARG	1	0.873	0.925	19.164	11.102	11.102	0.000	0.000	0.000	0.000
179	S	192	ARG	1	0.931	0.943	19.058	11.945	11.945	0.000	0.000	0.000	0.000
180	S	193	GLN	0	0.019	0.030	15.562	-1.635	-1.635	0.000	0.000	0.000	0.000
181	S	194	TRP	0	0.072	0.031	13.611	-0.738	-0.738	0.000	0.000	0.000	0.000
182	S	195	GLU	-1	-0.850	-0.901	14.708	-17.499	-17.499	0.000	0.000	0.000	0.000
183	S	196	ARG	1	0.831	0.900	12.664	17.168	17.168	0.000	0.000	0.000	0.000
184	S	197	LEU	0	0.019	0.020	8.480	-2.049	-2.049	0.000	0.000	0.000	0.000
185	S	198	LYS	1	0.849	0.902	10.100	16.263	16.263	0.000	0.000	0.000	0.000
186	S	199	PRO	0	-0.017	0.020	10.634	-0.289	-0.289	0.000	0.000	0.000	0.000
187	S	200	GLN	0	-0.079	-0.034	5.968	-6.874	-6.874	0.000	0.000	0.000	0.000

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