FMO DATABASE

FMODB ID: 98QR2

Calculation Name: 4PZ9-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4PZ9

Chain ID: A

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2425289.82947
FMO2-HF: Nuclear repulsion	2344684.424404
FMO2-HF: Total energy	-80605.405066
FMO2-MP2: Total energy	-80844.739187

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.
-51.921	-44.322	7.31	-4.559	-10.352	-0.026

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 : 0.992 / q_NPA : 1.001

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	0.958	1.003	3.818	31.563	33.719	-0.032	-1.122	-1.002	0.000
4	A	5	ARG	1	0.835	0.894	6.492	21.144	21.144	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.005	0.014	9.573	0.740	0.740	0.000	0.000	0.000	0.000
6	A	7	VAL	0	-0.004	-0.013	13.009	0.327	0.327	0.000	0.000	0.000	0.000
7	A	8	MET	0	-0.015	0.001	16.133	0.578	0.578	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.010	0.004	19.576	0.179	0.179	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.854	0.927	22.653	9.615	9.615	0.000	0.000	0.000	0.000
10	A	11	HIS	0	0.050	0.020	26.117	0.023	0.023	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.027	0.012	29.038	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.002	0.018	31.735	0.088	0.088	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.023	0.009	35.219	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.958	-0.968	37.574	-6.712	-6.712	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.004	-0.039	39.703	0.133	0.133	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.027	-0.003	40.702	-0.237	-0.237	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.047	0.001	36.469	0.026	0.026	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.000	0.017	39.286	-0.073	-0.073	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.060	-0.041	40.391	0.085	0.085	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.902	0.954	41.796	6.742	6.742	0.000	0.000	0.000	0.000
21	A	22	MET	0	0.027	0.051	37.742	-0.248	-0.248	0.000	0.000	0.000	0.000
22	A	23	GLN	0	0.041	0.058	35.057	0.254	0.254	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.080	0.038	35.010	0.088	0.088	0.000	0.000	0.000	0.000
24	A	25	GLN	0	-0.025	-0.028	32.213	0.016	0.016	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.001	0.024	35.582	0.089	0.089	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.788	-0.874	35.776	-8.283	-8.283	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.052	-0.045	37.441	0.069	0.069	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.770	-0.875	36.871	-7.703	-7.703	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.041	-0.018	32.537	0.025	0.025	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.010	-0.029	36.772	0.140	0.140	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.821	-0.916	37.949	-7.312	-7.312	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.007	0.007	36.288	-0.130	-0.130	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.040	0.019	34.403	-0.229	-0.229	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.898	0.938	33.273	7.152	7.152	0.000	0.000	0.000	0.000
35	A	36	THR	0	-0.035	-0.022	33.430	-0.177	-0.177	0.000	0.000	0.000	0.000
36	A	37	GLN	0	0.017	-0.010	31.150	-0.228	-0.228	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.026	0.025	29.103	-0.319	-0.319	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.003	0.004	28.460	-0.285	-0.285	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.001	0.000	28.724	-0.222	-0.222	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.012	-0.003	25.388	-0.286	-0.286	0.000	0.000	0.000	0.000
41	A	42	ALA	0	0.018	0.014	24.170	-0.504	-0.504	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.794	-0.867	23.996	-10.294	-10.294	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.060	-0.024	21.522	-0.236	-0.236	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.049	-0.034	18.685	-0.592	-0.592	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.042	0.003	19.241	-0.549	-0.549	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.797	0.913	20.545	10.630	10.630	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.918	0.987	14.435	14.809	14.809	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.047	0.000	17.126	-0.408	-0.408	0.000	0.000	0.000	0.000
49	A	50	PRO	0	-0.006	-0.002	15.154	-0.836	-0.836	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.009	0.012	10.984	0.293	0.293	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.012	0.005	14.789	0.695	0.695	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.006	0.004	17.461	-0.237	-0.237	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.027	-0.011	18.863	0.356	0.356	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.021	-0.020	21.488	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.004	-0.025	24.647	0.140	0.140	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.761	-0.870	27.110	-9.229	-9.229	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.032	-0.004	30.253	0.280	0.280	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.881	0.907	31.429	7.349	7.349	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.824	0.912	31.968	8.526	8.526	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.037	-0.019	27.586	-0.137	-0.137	0.000	0.000	0.000	0.000
61	A	62	TYR	0	0.034	0.020	28.525	-0.283	-0.283	0.000	0.000	0.000	0.000
62	A	63	ASP	-1	-0.871	-0.943	29.603	-8.455	-8.455	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.088	-0.065	26.834	0.029	0.029	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.013	-0.017	25.301	-0.192	-0.192	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.011	0.008	26.116	-0.229	-0.229	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.806	0.895	28.481	8.514	8.514	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.012	0.007	20.722	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.039	0.034	24.222	-0.287	-0.287	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.820	-0.894	25.373	-8.726	-8.726	0.000	0.000	0.000	0.000
70	A	71	ARG	1	0.768	0.874	23.880	10.462	10.462	0.000	0.000	0.000	0.000
71	A	72	THR	0	-0.052	-0.051	20.915	-0.173	-0.173	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.008	0.019	22.936	-0.236	-0.236	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.047	-0.006	19.033	-0.118	-0.118	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.009	-0.011	23.497	0.386	0.386	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.019	0.007	23.700	-0.412	-0.412	0.000	0.000	0.000	0.000
76	A	77	ARG	1	0.946	0.984	20.616	12.807	12.807	0.000	0.000	0.000	0.000
77	A	78	VAL	0	0.019	0.016	24.530	-0.103	-0.103	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.767	-0.878	23.586	-11.863	-11.863	0.000	0.000	0.000	0.000
79	A	80	THR	0	0.016	0.015	25.882	-0.116	-0.116	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.725	0.809	22.157	12.620	12.620	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.033	-0.017	21.064	-0.270	-0.270	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.802	0.876	25.212	9.052	9.052	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.865	-0.935	28.401	-9.939	-9.939	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.035	-0.019	30.208	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	86	HIS	0	0.025	0.012	31.495	0.238	0.238	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.024	-0.023	34.650	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.007	0.005	37.540	0.165	0.165	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.837	-0.917	40.255	-6.832	-6.832	0.000	0.000	0.000	0.000
89	A	90	TRP	0	-0.010	-0.017	39.571	0.055	0.055	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.010	0.013	37.600	-0.223	-0.223	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.041	0.016	41.531	0.152	0.152	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.036	0.007	43.816	0.194	0.194	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.025	-0.049	44.036	-0.150	-0.150	0.000	0.000	0.000	0.000
94	A	95	HIS	0	-0.003	-0.026	40.266	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.034	0.033	45.063	0.018	0.018	0.000	0.000	0.000	0.000
96	A	97	GLN	0	0.049	0.038	48.213	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.055	0.032	42.653	0.034	0.034	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.843	-0.900	45.256	-6.881	-6.881	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.054	-0.024	47.804	0.071	0.071	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.933	-0.955	48.825	-6.093	-6.093	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.046	-0.027	46.340	0.030	0.030	0.000	0.000	0.000	0.000
102	A	103	PRO	0	0.039	0.019	46.591	-0.168	-0.168	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.029	-0.011	45.115	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.012	0.006	42.773	-0.197	-0.197	0.000	0.000	0.000	0.000
105	A	106	ARG	1	0.818	0.870	40.512	6.967	6.967	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.015	-0.027	39.131	-0.205	-0.205	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.021	0.025	38.419	-0.198	-0.198	0.000	0.000	0.000	0.000
108	A	109	TRP	0	0.007	0.009	34.489	-0.153	-0.153	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.730	0.835	30.546	9.106	9.106	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.801	-0.877	32.850	-9.388	-9.388	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.779	-0.865	33.158	-9.124	-9.124	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.063	-0.036	28.526	0.036	0.036	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.064	-0.065	30.463	-0.188	-0.188	0.000	0.000	0.000	0.000
114	A	115	TRP	0	0.007	0.022	32.445	0.194	0.194	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.002	-0.017	34.756	-0.216	-0.216	0.000	0.000	0.000	0.000
116	A	117	PRO	0	-0.009	0.009	36.651	0.179	0.179	0.000	0.000	0.000	0.000
117	A	118	HIS	0	-0.019	-0.030	39.450	-0.149	-0.149	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.040	0.025	40.818	0.069	0.069	0.000	0.000	0.000	0.000
119	A	120	GLY	0	-0.057	-0.031	37.171	-0.060	-0.060	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.800	-0.850	31.357	-9.688	-9.688	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.009	-0.029	31.536	-0.063	-0.063	0.000	0.000	0.000	0.000
122	A	123	ARG	1	0.875	0.919	27.443	10.057	10.057	0.000	0.000	0.000	0.000
123	A	124	VAL	0	0.033	0.002	26.674	-0.477	-0.477	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.793	-0.852	26.923	-9.900	-9.900	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.020	-0.005	25.716	-0.212	-0.212	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.026	-0.003	22.828	-0.415	-0.415	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.021	-0.003	22.945	-0.545	-0.545	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.726	0.820	24.494	10.100	10.100	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.005	-0.023	21.839	-0.369	-0.369	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.775	0.835	16.377	16.128	16.128	0.000	0.000	0.000	0.000
131	A	132	PRO	0	-0.006	-0.010	17.987	-0.903	-0.903	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.031	0.037	18.810	-0.330	-0.330	0.000	0.000	0.000	0.000
133	A	134	VAL	0	-0.001	-0.010	13.437	-0.560	-0.560	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.033	-0.021	14.137	-1.081	-1.081	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.811	-0.882	14.670	-14.098	-14.098	0.000	0.000	0.000	0.000
136	A	137	LEU	0	0.016	0.014	14.217	-0.193	-0.193	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.075	-0.039	9.350	-1.139	-1.139	0.000	0.000	0.000	0.000
138	A	139	ALA	0	-0.072	-0.024	11.087	-1.155	-1.155	0.000	0.000	0.000	0.000
139	A	140	SER	0	-0.039	-0.035	13.707	0.052	0.052	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.900	-0.933	11.844	-15.814	-15.814	0.000	0.000	0.000	0.000
141	A	142	PRO	0	-0.009	-0.013	10.135	-1.785	-1.785	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.888	-0.946	8.782	-19.598	-19.598	0.000	0.000	0.000	0.000
143	A	144	TRP	0	-0.003	-0.007	8.378	-1.660	-1.660	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.033	-0.018	4.525	-2.212	-2.158	-0.001	-0.005	-0.049	0.000
145	A	146	GLY	0	-0.042	-0.023	3.573	-6.074	-5.329	0.013	-0.367	-0.392	-0.002
146	A	147	ALA	0	-0.045	-0.044	5.560	-0.440	-0.440	0.000	0.000	0.000	0.000
147	A	148	ASP	-1	-0.915	-0.942	6.838	-20.747	-20.747	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.848	-0.929	8.904	-16.489	-16.489	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.058	-0.016	3.845	-0.008	0.151	0.000	-0.033	-0.126	0.000
150	A	151	ASP	-1	-0.827	-0.897	5.556	-22.020	-22.020	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.829	0.922	8.041	17.777	17.777	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.060	-0.020	10.145	-0.914	-0.914	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.046	0.036	12.076	0.954	0.954	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.019	-0.017	14.144	-0.104	-0.104	0.000	0.000	0.000	0.000
155	A	156	LEU	0	0.014	0.015	17.451	0.380	0.380	0.000	0.000	0.000	0.000
156	A	157	VAL	0	-0.037	-0.022	19.913	0.098	0.098	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.048	0.006	23.488	0.254	0.254	0.000	0.000	0.000	0.000
158	A	159	HIS	0	0.035	0.030	25.212	0.363	0.363	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.009	-0.002	26.078	-0.328	-0.328	0.000	0.000	0.000	0.000
160	A	161	GLY	0	0.055	0.026	26.601	-0.266	-0.266	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.017	0.019	22.584	-0.247	-0.247	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.000	-0.004	21.144	-0.526	-0.526	0.000	0.000	0.000	0.000
163	A	164	ALA	0	0.006	0.016	21.897	-0.609	-0.609	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.010	0.010	23.289	-0.327	-0.327	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.028	0.011	18.322	-0.424	-0.424	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.001	-0.021	18.283	-0.973	-0.973	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.002	-0.004	18.447	-0.708	-0.708	0.000	0.000	0.000	0.000
168	A	169	ALA	0	0.022	0.013	19.846	-0.374	-0.374	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.065	-0.024	14.142	-0.560	-0.560	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.064	-0.034	14.780	-1.170	-1.170	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.825	0.927	13.061	20.646	20.646	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.002	0.015	18.265	0.241	0.241	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.047	0.026	21.162	0.176	0.176	0.000	0.000	0.000	0.000
174	A	175	VAL	0	0.069	0.028	24.257	0.119	0.119	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.003	0.001	26.587	0.226	0.226	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.030	-0.028	25.075	0.113	0.113	0.000	0.000	0.000	0.000
177	A	178	TRP	0	0.006	-0.011	22.858	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	179	PRO	0	-0.017	-0.001	26.160	-0.172	-0.172	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.012	0.006	25.828	0.268	0.268	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.053	-0.002	21.771	-0.107	-0.107	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.016	0.004	25.929	0.359	0.359	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.002	-0.003	27.707	-0.130	-0.130	0.000	0.000	0.000	0.000
183	A	184	MET	0	-0.054	-0.011	22.928	-0.287	-0.287	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.030	0.004	27.773	0.351	0.351	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.053	-0.044	28.870	-0.250	-0.250	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.008	0.007	27.659	0.041	0.041	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.010	0.019	25.483	0.032	0.032	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.021	-0.012	19.200	0.027	0.027	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.008	-0.001	18.503	0.206	0.206	0.000	0.000	0.000	0.000
190	A	191	GLN	0	-0.071	-0.034	12.332	0.632	0.632	0.000	0.000	0.000	0.000
191	A	192	LEU	0	0.002	0.005	13.128	0.154	0.154	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.027	-0.018	8.155	-0.789	-0.789	0.000	0.000	0.000	0.000
193	A	194	GLY	0	-0.003	-0.005	8.263	0.607	0.607	0.000	0.000	0.000	0.000
194	A	195	HIS	0	-0.017	-0.012	4.642	-0.259	-0.071	-0.001	-0.034	-0.152	0.000
195	A	196	TRP	0	-0.008	-0.003	2.214	-13.331	-9.344	7.331	-2.930	-8.389	-0.024
196	A	197	ALA	0	0.018	-0.011	4.030	-0.735	-0.425	0.000	-0.068	-0.242	0.000
197	A	198	PRO	0	-0.037	-0.010	6.127	-4.197	-4.197	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.064	0.039	6.660	3.064	3.064	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.060	-0.043	6.467	-4.619	-4.619	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.814	-0.867	8.777	-23.577	-23.577	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.050	0.010	10.531	-1.643	-1.643	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.745	-0.847	11.592	-18.564	-18.564	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.019	-0.021	10.140	0.747	0.747	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.094	-0.019	7.085	-2.905	-2.905	0.000	0.000	0.000	0.000
205	A	206	ARG	1	0.914	0.948	7.804	29.649	29.649	0.000	0.000	0.000	0.000
206	A	207	TRP	0	0.026	0.013	8.999	-2.269	-2.269	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.886	0.946	7.538	27.790	27.790	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.020	0.004	12.954	-0.183	-0.183	0.000	0.000	0.000	0.000
209	A	210	ASP	-1	-0.821	-0.865	11.851	-21.326	-21.326	0.000	0.000	0.000	0.000
210	A	211	VAL	0	-0.018	-0.015	14.724	0.753	0.753	0.000	0.000	0.000	0.000
211	A	212	TRP	0	0.034	0.012	18.115	-0.383	-0.383	0.000	0.000	0.000	0.000
212	A	213	ASN	0	0.005	0.002	21.291	0.470	0.470	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.017	0.025	21.646	0.347	0.347	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.041	0.022	23.620	0.060	0.060	0.000	0.000	0.000	0.000

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