FMO DATABASE

FMODB ID: 4L98N

Calculation Name: 5F1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F1S

Chain ID: A

ChEMBL ID:

UniProt ID: A0A060

Base Structure: X-ray

Registration Date: 2023-09-26

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2116576.542613
FMO2-HF: Nuclear repulsion	2034061.336275
FMO2-HF: Total energy	-82515.206339
FMO2-MP2: Total energy	-82750.162404

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:1:ARG)

Summations of interaction energy for fragment #1(A:1: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.
-127.401	-126.859	27.412	-13.224	-14.727	-0.098

Interaction energy analysis for fragmet #1(A:1:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.919 / q_NPA : 0.949

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	3	THR	0	-0.083	-0.043	2.468	-12.271	-9.699	1.611	-1.202	-2.981	-0.001
4	A	4	THR	0	0.005	-0.025	5.046	5.254	5.331	-0.001	-0.003	-0.073	0.000
5	A	5	VAL	0	-0.025	-0.003	7.636	-2.422	-2.422	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.029	0.010	10.302	-0.714	-0.714	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.842	-0.925	11.402	-20.905	-20.905	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.023	-0.006	14.588	0.741	0.741	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.014	-0.013	17.764	0.484	0.484	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.032	-0.014	21.491	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.046	-0.010	24.011	0.248	0.248	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.785	-0.895	27.682	-10.025	-10.025	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.014	0.015	29.482	0.362	0.362	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.827	0.909	26.115	10.720	10.720	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.024	0.006	24.720	0.066	0.066	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.023	0.001	19.557	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	17	MET	0	-0.001	-0.008	17.586	0.438	0.438	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.005	0.003	13.030	-0.406	-0.406	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.009	0.016	11.423	0.304	0.304	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.009	0.028	8.976	-0.164	-0.164	0.000	0.000	0.000	0.000
21	A	21	HIS	0	0.062	0.027	6.418	0.336	0.336	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.033	-0.026	4.614	-5.110	-4.955	-0.001	-0.036	-0.117	0.000
23	A	23	GLY	0	0.037	0.028	3.724	1.077	1.615	0.003	-0.173	-0.367	0.000
24	A	24	PRO	0	0.026	0.004	4.399	2.120	2.221	-0.001	-0.016	-0.084	0.000
25	A	25	GLN	0	0.003	-0.007	4.379	1.067	1.241	-0.001	-0.039	-0.134	0.000
26	A	26	TYR	0	-0.007	-0.016	1.980	-3.465	-3.295	5.926	-3.004	-3.092	0.014
27	A	27	ALA	0	0.021	0.018	7.678	0.717	0.717	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.007	-0.007	11.116	0.414	0.414	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.027	0.007	9.891	1.071	1.071	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.003	0.014	12.092	-0.448	-0.448	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.790	0.887	9.853	18.920	18.920	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.033	-0.023	10.540	1.408	1.408	0.000	0.000	0.000	0.000
33	A	33	TRP	0	0.037	0.009	13.058	-1.502	-1.502	0.000	0.000	0.000	0.000
34	A	34	CYS	0	-0.098	-0.028	14.891	1.799	1.799	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.871	0.939	16.597	12.550	12.550	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.032	0.012	18.627	0.684	0.684	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.006	-0.006	17.604	-0.917	-0.917	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.018	0.011	16.573	-0.756	-0.756	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.911	0.955	11.071	20.271	20.271	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.877	-0.943	14.421	-18.407	-18.407	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.024	-0.011	16.565	0.898	0.898	0.000	0.000	0.000	0.000
42	A	43	THR	0	0.027	0.017	18.433	0.553	0.553	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.006	-0.019	17.147	-0.331	-0.331	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.017	-0.011	18.922	0.729	0.729	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.063	-0.041	18.346	0.696	0.696	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.788	0.830	16.693	13.641	13.641	0.000	0.000	0.000	0.000
47	A	48	SER	0	0.021	0.006	15.182	0.619	0.619	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.785	-0.880	17.557	-13.254	-13.254	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.009	0.015	19.636	0.612	0.612	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.011	0.004	22.393	0.087	0.087	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.871	0.944	20.878	12.698	12.698	0.000	0.000	0.000	0.000
52	A	61	LYS	1	0.955	0.999	24.045	12.312	12.312	0.000	0.000	0.000	0.000
53	A	62	VAL	0	-0.038	-0.035	20.163	-0.251	-0.251	0.000	0.000	0.000	0.000
54	A	63	VAL	0	-0.008	-0.011	21.728	0.470	0.470	0.000	0.000	0.000	0.000
55	A	64	MET	0	-0.004	0.009	14.748	-0.866	-0.866	0.000	0.000	0.000	0.000
56	A	65	PHE	0	-0.018	-0.001	17.762	0.823	0.823	0.000	0.000	0.000	0.000
57	A	66	ASP	-1	-0.753	-0.884	13.508	-20.151	-20.151	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.820	-0.889	14.369	-15.953	-15.953	0.000	0.000	0.000	0.000
59	A	68	PRO	0	0.021	-0.008	12.933	-1.198	-1.198	0.000	0.000	0.000	0.000
60	A	69	VAL	0	-0.055	-0.012	13.204	-0.559	-0.559	0.000	0.000	0.000	0.000
61	A	70	GLN	0	-0.084	-0.056	13.738	-0.596	-0.596	0.000	0.000	0.000	0.000
62	A	71	GLN	0	-0.068	-0.034	7.345	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	72	VAL	0	0.017	0.011	8.774	-3.183	-3.183	0.000	0.000	0.000	0.000
64	A	73	PHE	0	-0.021	-0.004	9.082	1.893	1.893	0.000	0.000	0.000	0.000
65	A	74	THR	0	-0.009	-0.007	12.526	-1.370	-1.370	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.024	0.008	14.409	1.272	1.272	0.000	0.000	0.000	0.000
67	A	76	THR	0	-0.017	-0.012	16.806	-0.198	-0.198	0.000	0.000	0.000	0.000
68	A	77	MET	0	0.011	0.016	20.158	0.110	0.110	0.000	0.000	0.000	0.000
69	A	78	THR	0	-0.026	-0.021	22.640	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	79	GLU	-1	-0.830	-0.907	26.307	-9.963	-9.963	0.000	0.000	0.000	0.000
71	A	80	LEU	0	0.001	0.021	22.748	0.160	0.160	0.000	0.000	0.000	0.000
72	A	81	GLN	0	0.035	0.000	27.382	0.600	0.600	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.930	0.963	28.015	9.579	9.579	0.000	0.000	0.000	0.000
74	A	83	GLU	-1	-0.879	-0.932	27.808	-10.579	-10.579	0.000	0.000	0.000	0.000
75	A	84	ASP	-1	-0.857	-0.921	24.559	-12.334	-12.334	0.000	0.000	0.000	0.000
76	A	85	SER	0	-0.041	-0.019	23.413	-0.814	-0.814	0.000	0.000	0.000	0.000
77	A	86	GLY	0	-0.014	-0.009	21.561	0.413	0.413	0.000	0.000	0.000	0.000
78	A	87	TRP	0	-0.036	-0.001	13.354	-0.287	-0.287	0.000	0.000	0.000	0.000
79	A	88	TYR	0	-0.026	-0.043	16.367	1.015	1.015	0.000	0.000	0.000	0.000
80	A	89	TRP	0	-0.014	-0.022	10.264	-2.010	-2.010	0.000	0.000	0.000	0.000
81	A	91	GLY	0	0.019	-0.008	8.607	-1.608	-1.608	0.000	0.000	0.000	0.000
82	A	92	VAL	0	0.005	0.011	6.517	1.167	1.167	0.000	0.000	0.000	0.000
83	A	93	GLU	-1	-0.850	-0.888	8.893	-15.312	-15.312	0.000	0.000	0.000	0.000
84	A	94	VAL	0	0.000	-0.004	7.070	0.721	0.721	0.000	0.000	0.000	0.000
85	A	95	GLY	0	0.002	0.009	10.116	-0.450	-0.450	0.000	0.000	0.000	0.000
86	A	96	GLY	0	-0.010	-0.014	11.155	0.031	0.031	0.000	0.000	0.000	0.000
87	A	97	VAL	0	-0.007	0.002	4.943	-0.282	-0.282	0.000	0.000	0.000	0.000
88	A	98	TRP	0	0.015	0.013	6.200	0.609	0.609	0.000	0.000	0.000	0.000
89	A	99	SER	0	0.063	0.013	6.076	-2.755	-2.755	0.000	0.000	0.000	0.000
90	A	100	ALA	0	0.000	0.012	6.116	-0.591	-0.591	0.000	0.000	0.000	0.000
91	A	101	ASP	-1	-0.862	-0.924	2.006	-63.844	-62.038	7.817	-4.924	-4.699	-0.055
92	A	102	VAL	0	-0.010	-0.007	1.859	-8.249	-13.394	12.060	-3.803	-3.112	-0.056
93	A	103	THR	0	-0.062	-0.051	4.636	4.450	4.544	-0.001	-0.024	-0.068	0.000
94	A	104	ALA	0	0.002	0.004	5.801	-4.314	-4.314	0.000	0.000	0.000	0.000
95	A	105	SER	0	-0.022	0.001	8.008	2.463	2.463	0.000	0.000	0.000	0.000
96	A	106	LEU	0	-0.011	-0.001	10.520	-1.767	-1.767	0.000	0.000	0.000	0.000
97	A	107	HIS	0	-0.013	-0.023	13.119	2.028	2.028	0.000	0.000	0.000	0.000
98	A	108	ILE	0	0.007	0.007	16.643	-0.309	-0.309	0.000	0.000	0.000	0.000
99	A	109	ASN	0	-0.003	-0.006	19.506	0.905	0.905	0.000	0.000	0.000	0.000
100	A	110	VAL	0	0.020	0.013	22.609	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	111	ILE	0	-0.001	0.009	25.451	0.523	0.523	0.000	0.000	0.000	0.000
102	A	112	GLN	0	0.005	-0.026	27.886	0.211	0.211	0.000	0.000	0.000	0.000
103	A	113	GLY	0	0.014	0.007	31.636	0.085	0.085	0.000	0.000	0.000	0.000
104	A	114	LEU	0	-0.007	-0.009	32.776	0.015	0.015	0.000	0.000	0.000	0.000
105	A	115	SER	0	-0.024	-0.016	27.701	-0.162	-0.162	0.000	0.000	0.000	0.000
106	A	116	VAL	0	0.022	0.006	29.425	0.352	0.352	0.000	0.000	0.000	0.000
107	A	117	VAL	0	-0.018	0.005	27.616	-0.351	-0.351	0.000	0.000	0.000	0.000
108	A	118	ASN	0	0.013	-0.011	27.542	-0.479	-0.479	0.000	0.000	0.000	0.000
109	A	119	SER	0	0.018	0.020	29.692	0.277	0.277	0.000	0.000	0.000	0.000
110	A	120	MET	0	-0.023	-0.003	31.118	0.365	0.365	0.000	0.000	0.000	0.000
111	A	121	VAL	0	0.014	0.015	32.626	-0.165	-0.165	0.000	0.000	0.000	0.000
112	A	122	SER	0	0.001	-0.007	35.174	0.138	0.138	0.000	0.000	0.000	0.000
113	A	123	GLY	0	0.021	0.010	37.481	-0.142	-0.142	0.000	0.000	0.000	0.000
114	A	124	GLU	-1	-0.802	-0.858	40.220	-7.074	-7.074	0.000	0.000	0.000	0.000
115	A	125	GLU	-1	-0.778	-0.859	43.581	-6.327	-6.327	0.000	0.000	0.000	0.000
116	A	126	GLY	0	-0.035	-0.013	46.935	0.056	0.056	0.000	0.000	0.000	0.000
117	A	127	THR	0	-0.080	-0.050	43.266	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.001	-0.019	43.368	0.072	0.072	0.000	0.000	0.000	0.000
119	A	129	VAL	0	-0.037	-0.015	38.325	-0.169	-0.169	0.000	0.000	0.000	0.000
120	A	130	THR	0	-0.009	-0.007	36.197	0.161	0.161	0.000	0.000	0.000	0.000
121	A	131	VAL	0	0.007	0.018	35.155	-0.300	-0.300	0.000	0.000	0.000	0.000
122	A	132	GLN	0	0.010	-0.011	31.722	-0.076	-0.076	0.000	0.000	0.000	0.000
123	A	133	CYS	0	0.003	0.047	32.640	-0.132	-0.132	0.000	0.000	0.000	0.000
124	A	134	LEU	0	-0.017	-0.009	28.554	0.033	0.033	0.000	0.000	0.000	0.000
125	A	135	TYR	0	-0.023	-0.037	32.467	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	136	SER	0	0.051	0.034	31.356	-0.123	-0.123	0.000	0.000	0.000	0.000
127	A	137	GLN	0	0.004	-0.025	32.635	0.334	0.334	0.000	0.000	0.000	0.000
128	A	138	GLY	0	-0.015	-0.003	34.810	0.256	0.256	0.000	0.000	0.000	0.000
129	A	139	TYR	0	-0.019	-0.017	35.430	0.304	0.304	0.000	0.000	0.000	0.000
130	A	140	ARG	1	0.779	0.877	33.114	9.475	9.475	0.000	0.000	0.000	0.000
131	A	141	GLN	0	-0.001	-0.002	39.129	0.248	0.248	0.000	0.000	0.000	0.000
132	A	142	HIS	0	-0.028	0.006	41.243	0.203	0.203	0.000	0.000	0.000	0.000
133	A	143	GLU	-1	-0.842	-0.898	43.220	-6.965	-6.965	0.000	0.000	0.000	0.000
134	A	144	LYS	1	0.777	0.861	39.254	7.672	7.672	0.000	0.000	0.000	0.000
135	A	145	ARG	1	0.837	0.906	41.808	7.488	7.488	0.000	0.000	0.000	0.000
136	A	146	TRP	0	0.051	0.011	37.973	-0.346	-0.346	0.000	0.000	0.000	0.000
137	A	147	CYS	0	-0.072	-0.019	42.506	0.067	0.067	0.000	0.000	0.000	0.000
138	A	148	ARG	1	0.914	0.943	42.752	6.717	6.717	0.000	0.000	0.000	0.000
139	A	149	SER	0	-0.034	-0.033	41.137	0.084	0.084	0.000	0.000	0.000	0.000
140	A	150	GLY	0	-0.014	-0.004	43.286	0.070	0.070	0.000	0.000	0.000	0.000
141	A	151	ASP	-1	-0.834	-0.890	46.308	-6.133	-6.133	0.000	0.000	0.000	0.000
142	A	152	TRP	0	0.007	0.000	45.536	-0.099	-0.099	0.000	0.000	0.000	0.000
143	A	153	SER	0	-0.085	-0.058	49.072	0.034	0.034	0.000	0.000	0.000	0.000
144	A	154	SER	0	-0.045	-0.028	47.521	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.051	0.041	46.558	0.122	0.122	0.000	0.000	0.000	0.000
146	A	157	VAL	0	0.000	-0.026	45.960	-0.212	-0.212	0.000	0.000	0.000	0.000
147	A	158	THR	0	-0.058	-0.011	43.764	0.037	0.037	0.000	0.000	0.000	0.000
148	A	159	ASP	-1	-0.773	-0.895	46.967	-6.434	-6.434	0.000	0.000	0.000	0.000
149	A	160	GLY	0	-0.019	-0.026	48.020	-0.137	-0.137	0.000	0.000	0.000	0.000
150	A	161	GLU	-1	-0.904	-0.940	48.167	-6.363	-6.363	0.000	0.000	0.000	0.000
151	A	162	GLY	0	-0.017	-0.004	44.475	-0.154	-0.154	0.000	0.000	0.000	0.000
152	A	163	ARG	1	0.787	0.880	44.433	6.434	6.434	0.000	0.000	0.000	0.000
153	A	164	TYR	0	0.012	-0.024	46.920	0.099	0.099	0.000	0.000	0.000	0.000
154	A	165	GLU	-1	-0.901	-0.949	47.613	-6.454	-6.454	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.762	-0.835	50.018	-6.175	-6.175	0.000	0.000	0.000	0.000
156	A	167	GLN	0	-0.024	-0.032	51.244	-0.019	-0.019	0.000	0.000	0.000	0.000
157	A	168	ALA	0	-0.030	-0.010	49.428	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	169	VAL	0	-0.016	-0.005	44.846	-0.183	-0.183	0.000	0.000	0.000	0.000
159	A	170	GLU	-1	-0.871	-0.923	44.517	-7.054	-7.054	0.000	0.000	0.000	0.000
160	A	171	ILE	0	-0.059	-0.033	41.906	-0.205	-0.205	0.000	0.000	0.000	0.000
161	A	172	ARG	1	0.959	0.982	41.510	7.625	7.625	0.000	0.000	0.000	0.000
162	A	173	ASP	-1	-0.711	-0.837	39.549	-8.270	-8.270	0.000	0.000	0.000	0.000
163	A	174	ASP	-1	-0.792	-0.873	35.559	-8.854	-8.854	0.000	0.000	0.000	0.000
164	A	175	LEU	0	-0.034	-0.012	39.228	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	176	THR	0	-0.063	-0.035	35.408	-0.144	-0.144	0.000	0.000	0.000	0.000
166	A	177	LYS	1	0.821	0.903	31.162	9.250	9.250	0.000	0.000	0.000	0.000
167	A	178	ALA	0	0.023	-0.003	33.135	-0.259	-0.259	0.000	0.000	0.000	0.000
168	A	179	PHE	0	0.022	0.013	35.005	0.198	0.198	0.000	0.000	0.000	0.000
169	A	180	THR	0	-0.013	-0.004	36.386	-0.220	-0.220	0.000	0.000	0.000	0.000
170	A	181	VAL	0	-0.010	-0.013	38.303	0.190	0.190	0.000	0.000	0.000	0.000
171	A	182	THR	0	-0.023	-0.022	40.156	-0.235	-0.235	0.000	0.000	0.000	0.000
172	A	183	LEU	0	-0.007	0.001	40.973	0.195	0.195	0.000	0.000	0.000	0.000
173	A	184	LYS	1	0.845	0.902	43.715	6.378	6.378	0.000	0.000	0.000	0.000
174	A	185	GLY	0	0.035	0.027	46.314	0.040	0.040	0.000	0.000	0.000	0.000
175	A	186	LEU	0	-0.053	0.002	41.677	0.085	0.085	0.000	0.000	0.000	0.000
176	A	187	ALA	0	0.033	0.007	46.373	0.114	0.114	0.000	0.000	0.000	0.000
177	A	188	ARG	1	0.874	0.897	46.370	6.329	6.329	0.000	0.000	0.000	0.000
178	A	189	ARG	1	0.833	0.895	46.823	6.203	6.203	0.000	0.000	0.000	0.000
179	A	190	ASP	-1	-0.778	-0.855	45.526	-6.617	-6.617	0.000	0.000	0.000	0.000
180	A	191	THR	0	0.008	0.018	41.726	-0.236	-0.236	0.000	0.000	0.000	0.000
181	A	192	GLY	0	-0.014	0.000	41.468	0.190	0.190	0.000	0.000	0.000	0.000
182	A	193	TRP	0	-0.006	-0.002	33.299	-0.147	-0.147	0.000	0.000	0.000	0.000
183	A	194	TYR	0	-0.048	-0.027	39.090	0.325	0.325	0.000	0.000	0.000	0.000
184	A	195	TRP	0	-0.006	-0.013	36.024	-0.362	-0.362	0.000	0.000	0.000	0.000
185	A	197	ALA	0	-0.006	-0.017	37.655	-0.168	-0.168	0.000	0.000	0.000	0.000
186	A	198	ALA	0	0.073	0.039	38.786	0.090	0.090	0.000	0.000	0.000	0.000
187	A	199	GLY	0	0.053	0.043	39.998	-0.130	-0.130	0.000	0.000	0.000	0.000
188	A	200	GLN	0	-0.049	-0.034	41.183	0.001	0.001	0.000	0.000	0.000	0.000
189	A	201	GLN	0	-0.011	0.008	35.818	-0.253	-0.253	0.000	0.000	0.000	0.000
190	A	202	GLN	0	0.004	-0.009	36.541	0.281	0.281	0.000	0.000	0.000	0.000
191	A	203	VAL	0	-0.036	-0.007	31.297	-0.243	-0.243	0.000	0.000	0.000	0.000
192	A	204	ALA	0	0.000	0.012	34.067	0.198	0.198	0.000	0.000	0.000	0.000
193	A	205	VAL	0	-0.014	-0.024	33.670	-0.342	-0.342	0.000	0.000	0.000	0.000
194	A	206	TYR	0	-0.014	-0.008	35.023	0.342	0.342	0.000	0.000	0.000	0.000
195	A	207	ILE	0	0.010	0.013	36.400	-0.170	-0.170	0.000	0.000	0.000	0.000
196	A	208	LEU	0	-0.005	-0.021	37.354	0.144	0.144	0.000	0.000	0.000	0.000
197	A	209	VAL	0	0.016	0.017	39.822	-0.083	-0.083	0.000	0.000	0.000	0.000
198	A	210	THR	0	0.005	0.002	39.966	0.059	0.059	0.000	0.000	0.000	0.000
199	A	211	PRO	0	-0.025	-0.041	42.951	0.121	0.121	0.000	0.000	0.000	0.000
200	A	212	PRO	0	-0.016	0.015	45.272	-0.131	-0.131	0.000	0.000	0.000	0.000
201	A	213	SER	0	-0.051	-0.049	44.989	0.107	0.107	0.000	0.000	0.000	0.000
202	A	214	HIS	0	-0.051	-0.021	47.040	0.134	0.134	0.000	0.000	0.000	0.000

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