FMO DATABASE

FMODB ID: LNRV9

Calculation Name: 4PZ9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PZ9

Chain ID: A

ChEMBL ID:

UniProt ID: P9WIC7

Base Structure: X-ray

Registration Date: 2023-09-23

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2424105.774875
FMO2-HF: Nuclear repulsion	2343500.946603
FMO2-HF: Total energy	-80604.828272
FMO2-MP2: Total energy	-80844.200864

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:2:ARG)

Summations of interaction energy for fragment #1(A:2: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.
-44.711	-37.873	2.761	-2.943	-6.657	-0.011

Interaction energy analysis for fragmet #1(A:2:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.965 / q_NPA : 0.973

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	4	ARG	1	0.986	1.015	3.818	32.841	34.684	-0.031	-0.894	-0.919	-0.001
4	A	5	ARG	1	0.875	0.937	6.531	19.161	19.161	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.002	0.014	9.897	0.556	0.556	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.012	-0.014	13.049	0.293	0.293	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.017	-0.001	16.415	0.498	0.498	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.018	0.007	19.632	0.167	0.167	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.858	0.941	22.909	9.354	9.354	0.000	0.000	0.000	0.000
10	A	11	HIS	0	0.015	0.002	26.281	0.032	0.032	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.045	0.016	29.246	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.002	0.014	32.133	0.086	0.086	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.019	0.012	35.287	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.951	-0.964	37.744	-6.583	-6.583	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.012	-0.017	39.796	0.129	0.129	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.029	-0.002	40.815	-0.223	-0.223	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.051	0.003	36.340	0.028	0.028	0.000	0.000	0.000	0.000
18	A	19	GLY	0	-0.005	0.008	39.319	-0.066	-0.066	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.047	-0.021	40.391	0.106	0.106	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.879	0.935	41.822	6.661	6.661	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.005	0.034	38.374	-0.231	-0.231	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.050	0.047	35.373	0.234	0.234	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.068	0.035	35.030	0.084	0.084	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.038	-0.057	32.236	0.043	0.043	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.007	0.021	35.603	0.085	0.085	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.799	-0.902	35.870	-8.182	-8.182	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.074	-0.061	37.555	0.062	0.062	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.780	-0.893	36.908	-7.586	-7.586	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.040	-0.018	32.800	0.028	0.028	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.009	-0.017	36.971	0.128	0.128	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.838	-0.939	38.377	-7.263	-7.263	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.003	0.009	36.861	-0.126	-0.126	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.036	0.021	34.898	-0.219	-0.219	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.918	0.961	33.794	6.970	6.970	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.030	-0.024	34.090	-0.182	-0.182	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.028	-0.004	31.815	-0.253	-0.253	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.020	0.022	29.705	-0.296	-0.296	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.007	0.005	29.179	-0.264	-0.264	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.020	0.007	29.605	-0.210	-0.210	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.010	-0.005	26.093	-0.270	-0.270	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.018	0.013	25.006	-0.474	-0.474	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.895	-0.937	24.908	-9.753	-9.753	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.078	-0.032	22.316	-0.247	-0.247	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.054	-0.042	19.497	-0.552	-0.552	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.034	0.004	20.150	-0.513	-0.513	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.863	0.944	21.236	10.635	10.635	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.927	0.992	15.135	14.242	14.242	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.071	0.014	18.112	-0.343	-0.343	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.020	-0.008	15.837	-0.801	-0.801	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.036	0.025	10.799	0.248	0.248	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.009	0.005	14.996	0.617	0.617	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.017	0.002	17.505	-0.181	-0.181	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.026	-0.010	18.927	0.312	0.312	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.027	-0.029	21.522	-0.104	-0.104	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.009	-0.027	24.681	0.119	0.119	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.761	-0.859	27.138	-9.055	-9.055	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.035	-0.009	30.280	0.274	0.274	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.904	0.945	31.464	7.278	7.278	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.852	0.946	31.954	8.299	8.299	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.037	-0.017	27.555	-0.129	-0.129	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.032	0.018	28.568	-0.278	-0.278	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.866	-0.943	29.648	-8.344	-8.344	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.090	-0.065	27.124	0.043	0.043	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.014	-0.021	25.292	-0.179	-0.179	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.021	0.012	26.376	-0.223	-0.223	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.942	0.980	28.875	8.311	8.311	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.007	0.005	21.182	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.036	0.026	24.749	-0.277	-0.277	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.950	-0.972	25.769	-8.618	-8.618	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.826	0.928	25.200	10.261	10.261	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.067	-0.054	21.716	-0.168	-0.168	0.000	0.000	0.000	0.000
72	A	73	GLY	0	-0.001	0.011	23.657	-0.227	-0.227	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.053	-0.009	19.532	-0.134	-0.134	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.002	-0.006	23.776	0.379	0.379	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.022	0.006	23.745	-0.390	-0.390	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.941	0.979	21.441	12.215	12.215	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.021	0.019	24.563	-0.086	-0.086	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.762	-0.892	23.526	-11.700	-11.700	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.007	0.012	25.900	-0.106	-0.106	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.743	0.847	22.116	12.411	12.411	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.030	-0.013	21.152	-0.248	-0.248	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.806	0.870	25.229	8.945	8.945	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.879	-0.931	28.416	-9.653	-9.653	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.027	-0.018	29.955	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	86	HIS	0	0.026	0.018	31.507	0.214	0.214	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.020	-0.025	34.787	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.005	-0.003	37.551	0.162	0.162	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.832	-0.911	40.263	-6.728	-6.728	0.000	0.000	0.000	0.000
89	A	90	TRP	0	-0.014	-0.015	39.221	0.053	0.053	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.013	0.020	37.458	-0.226	-0.226	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.035	0.011	41.548	0.145	0.145	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.015	0.023	43.839	0.181	0.181	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.008	-0.022	44.058	-0.170	-0.170	0.000	0.000	0.000	0.000
94	A	95	HIS	0	0.024	-0.018	40.348	-0.078	-0.078	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.015	0.023	45.063	0.020	0.020	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.025	0.014	48.131	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.059	0.031	42.709	0.035	0.035	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.835	-0.889	45.230	-6.765	-6.765	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.058	-0.028	47.737	0.068	0.068	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.926	-0.950	48.814	-5.993	-5.993	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.054	-0.029	46.201	0.029	0.029	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.043	0.022	46.449	-0.160	-0.160	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.031	-0.015	44.889	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.017	0.008	42.625	-0.190	-0.190	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.818	0.866	40.319	6.866	6.866	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.012	-0.028	38.944	-0.199	-0.199	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.025	0.026	38.173	-0.189	-0.189	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.004	0.004	34.487	-0.148	-0.148	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.755	0.871	30.446	8.869	8.869	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.831	-0.915	32.621	-9.082	-9.082	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.789	-0.887	32.980	-8.949	-8.949	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.058	-0.033	28.456	0.034	0.034	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.060	-0.045	30.417	-0.158	-0.158	0.000	0.000	0.000	0.000
114	A	115	TRP	0	0.012	0.026	32.405	0.161	0.161	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.001	-0.019	34.718	-0.208	-0.208	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.010	0.010	36.659	0.175	0.175	0.000	0.000	0.000	0.000
117	A	118	HIS	0	-0.023	-0.034	39.510	-0.136	-0.136	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.033	0.019	40.819	0.070	0.070	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.048	-0.028	37.174	-0.056	-0.056	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.801	-0.864	31.451	-9.468	-9.468	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.008	0.006	31.415	-0.075	-0.075	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.870	0.920	27.384	9.815	9.815	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.032	0.000	26.709	-0.462	-0.462	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.803	-0.882	27.034	-9.703	-9.703	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.024	-0.011	25.687	-0.221	-0.221	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.027	-0.008	22.874	-0.396	-0.396	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.019	-0.002	23.054	-0.529	-0.529	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.728	0.840	24.572	9.885	9.885	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.008	-0.023	21.876	-0.363	-0.363	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.841	0.895	15.849	15.881	15.881	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.010	-0.016	17.978	-0.877	-0.877	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.038	0.039	18.799	-0.334	-0.334	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.007	-0.006	13.486	-0.535	-0.535	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.031	-0.015	14.135	-1.050	-1.050	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.809	-0.899	14.654	-13.968	-13.968	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.008	-0.003	14.166	-0.218	-0.218	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.071	-0.032	9.318	-1.063	-1.063	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.064	-0.022	11.076	-1.215	-1.215	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.060	-0.035	13.690	0.113	0.113	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.877	-0.930	11.988	-15.972	-15.972	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.027	-0.017	10.145	-1.728	-1.728	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.908	-0.957	8.795	-19.583	-19.583	0.000	0.000	0.000	0.000
143	A	144	TRP	0	-0.022	-0.013	8.415	-1.341	-1.341	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.049	-0.025	4.574	-2.264	-2.215	-0.001	-0.003	-0.045	0.000
145	A	146	GLY	0	-0.044	-0.024	3.623	-5.176	-4.619	0.009	-0.230	-0.337	-0.001
146	A	147	ALA	0	-0.059	-0.052	5.615	0.081	0.081	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.893	-0.928	6.581	-20.409	-20.409	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.876	-0.959	9.350	-16.073	-16.073	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.058	-0.005	4.729	0.431	0.534	-0.001	-0.007	-0.095	0.000
150	A	151	ASP	-1	-0.852	-0.933	6.495	-20.115	-20.115	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.835	0.922	9.000	17.019	17.019	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.043	-0.012	10.706	-0.805	-0.805	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.060	0.042	12.174	0.768	0.768	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.023	-0.017	14.189	-0.062	-0.062	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.006	0.010	17.517	0.319	0.319	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.031	-0.020	19.950	0.106	0.106	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.041	0.009	23.457	0.233	0.233	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.064	0.041	25.245	0.328	0.328	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.008	-0.002	26.105	-0.312	-0.312	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.056	0.027	26.605	-0.251	-0.251	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.027	0.019	22.477	-0.221	-0.221	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.008	-0.002	21.241	-0.512	-0.512	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.009	0.008	21.897	-0.566	-0.566	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.003	0.012	23.143	-0.308	-0.308	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.021	0.008	18.265	-0.414	-0.414	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.007	-0.024	18.250	-0.928	-0.928	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.015	0.002	18.277	-0.667	-0.667	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.006	0.008	19.691	-0.355	-0.355	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.077	-0.035	14.255	-0.572	-0.572	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.065	-0.033	14.651	-1.109	-1.109	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.832	0.926	12.946	20.337	20.337	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.005	0.008	18.113	0.203	0.203	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.040	0.020	20.907	0.177	0.177	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.081	0.037	24.041	0.124	0.124	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.003	-0.001	26.431	0.222	0.222	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.032	-0.028	24.734	0.076	0.076	0.000	0.000	0.000	0.000
177	A	178	TRP	0	0.010	-0.006	22.744	0.007	0.007	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.019	-0.001	25.917	-0.157	-0.157	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.015	0.002	25.507	0.254	0.254	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.051	-0.001	21.569	-0.099	-0.099	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.016	0.003	25.711	0.342	0.342	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.001	-0.003	27.707	-0.127	-0.127	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.052	-0.017	22.767	-0.260	-0.260	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.038	0.012	27.860	0.327	0.327	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.058	-0.054	29.197	-0.216	-0.216	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.003	0.008	28.200	0.032	0.032	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.017	0.013	25.888	0.013	0.013	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.014	-0.013	19.600	0.029	0.029	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.008	0.000	18.421	0.217	0.217	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.064	-0.032	12.523	0.688	0.688	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.009	-0.001	13.015	0.114	0.114	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.005	-0.057	8.207	-0.294	-0.294	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.005	-0.009	8.174	0.383	0.383	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.041	-0.037	4.392	-0.465	-0.300	-0.001	-0.028	-0.136	0.000
195	A	196	TRP	0	-0.029	-0.011	2.321	-9.325	-5.370	2.787	-1.781	-4.960	-0.009
196	A	197	ALA	0	0.001	-0.022	4.081	0.051	0.217	-0.001	0.000	-0.165	0.000
197	A	198	PRO	0	-0.041	0.000	6.779	-3.543	-3.543	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.055	0.031	6.995	2.119	2.119	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.047	-0.039	6.571	-4.951	-4.951	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.802	-0.858	8.837	-23.509	-23.509	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.045	0.006	10.984	-1.498	-1.498	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.790	-0.886	11.900	-17.986	-17.986	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.018	-0.021	10.410	0.856	0.856	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.081	-0.012	7.266	-2.686	-2.686	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.905	0.939	7.682	28.645	28.645	0.000	0.000	0.000	0.000
206	A	207	TRP	0	0.035	0.020	8.680	-1.968	-1.968	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.915	0.971	8.415	26.552	26.552	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.024	0.005	12.724	-0.117	-0.117	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.805	-0.825	11.960	-20.073	-20.073	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.014	-0.016	14.981	0.668	0.668	0.000	0.000	0.000	0.000
211	A	212	TRP	0	0.020	0.005	18.383	-0.374	-0.374	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.002	0.000	21.469	0.439	0.439	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.027	0.030	22.221	0.319	0.319	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.037	0.019	24.089	0.075	0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ARG)