FMO DATABASE

FMODB ID: JLLG9

Calculation Name: 5EKZ-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: 5EKZ

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8K0Z7

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2414283.676748
FMO2-HF: Nuclear repulsion	2327827.834608
FMO2-HF: Total energy	-86455.84214
FMO2-MP2: Total energy	-86705.608154

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:74:ARG)

Summations of interaction energy for fragment #1(A:74: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.
-21.671	-14.652	3.748	-3.636	-7.128	-0.019

Interaction energy analysis for fragmet #1(A:74:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.050 / q_NPA : 1.031

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	76	ARG	1	0.873	0.927	2.817	32.845	35.594	0.100	-1.275	-1.573	0.001
4	A	77	ILE	0	0.044	0.019	2.334	0.867	2.972	2.179	-0.994	-3.290	-0.004
5	A	78	PHE	0	0.028	-0.002	2.818	0.933	2.893	1.471	-1.357	-2.074	-0.016
6	A	79	SER	0	-0.002	0.005	5.602	4.902	4.902	0.000	0.000	0.000	0.000
7	A	80	LYS	1	0.851	0.926	7.570	28.827	28.827	0.000	0.000	0.000	0.000
8	A	81	LEU	0	0.026	0.014	5.865	2.273	2.273	0.000	0.000	0.000	0.000
9	A	82	THR	0	-0.013	-0.019	9.516	2.560	2.560	0.000	0.000	0.000	0.000
10	A	83	LEU	0	-0.071	-0.026	11.517	1.762	1.762	0.000	0.000	0.000	0.000
11	A	84	SER	0	0.022	0.000	12.286	1.284	1.284	0.000	0.000	0.000	0.000
12	A	85	ILE	0	-0.009	-0.005	11.983	1.116	1.116	0.000	0.000	0.000	0.000
13	A	86	ARG	1	0.849	0.929	15.112	16.774	16.774	0.000	0.000	0.000	0.000
14	A	87	LEU	0	0.015	0.012	17.139	0.765	0.765	0.000	0.000	0.000	0.000
15	A	88	ALA	0	0.042	0.022	17.841	0.755	0.755	0.000	0.000	0.000	0.000
16	A	89	VAL	0	-0.011	-0.016	18.606	0.728	0.728	0.000	0.000	0.000	0.000
17	A	90	LYS	1	0.744	0.858	21.014	13.407	13.407	0.000	0.000	0.000	0.000
18	A	91	GLU	-1	-0.918	-0.958	22.514	-11.494	-11.494	0.000	0.000	0.000	0.000
19	A	92	GLY	0	0.008	0.010	23.509	0.419	0.419	0.000	0.000	0.000	0.000
20	A	93	GLY	0	-0.056	-0.016	24.109	0.237	0.237	0.000	0.000	0.000	0.000
21	A	94	PRO	0	-0.008	-0.017	20.937	-0.351	-0.351	0.000	0.000	0.000	0.000
22	A	95	ASN	0	-0.005	0.001	21.144	-0.482	-0.482	0.000	0.000	0.000	0.000
23	A	96	PRO	0	0.011	0.003	19.533	0.079	0.079	0.000	0.000	0.000	0.000
24	A	97	GLU	-1	-0.887	-0.952	21.615	-11.271	-11.271	0.000	0.000	0.000	0.000
25	A	98	ASN	0	-0.066	-0.035	24.967	0.285	0.285	0.000	0.000	0.000	0.000
26	A	99	ASN	0	-0.014	-0.003	21.681	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	100	SER	0	0.081	0.031	21.388	-0.570	-0.570	0.000	0.000	0.000	0.000
28	A	101	SER	0	0.015	0.020	19.966	-0.782	-0.782	0.000	0.000	0.000	0.000
29	A	102	LEU	0	0.025	0.008	16.317	-0.964	-0.964	0.000	0.000	0.000	0.000
30	A	103	ALA	0	-0.005	-0.006	16.581	-0.779	-0.779	0.000	0.000	0.000	0.000
31	A	104	ASN	0	0.013	0.011	16.552	-0.511	-0.511	0.000	0.000	0.000	0.000
32	A	105	ILE	0	0.016	0.013	12.245	-1.246	-1.246	0.000	0.000	0.000	0.000
33	A	106	LEU	0	-0.010	-0.008	11.922	-1.496	-1.496	0.000	0.000	0.000	0.000
34	A	107	GLU	-1	-0.765	-0.843	12.364	-16.753	-16.753	0.000	0.000	0.000	0.000
35	A	108	LEU	0	0.001	0.013	9.176	-1.154	-1.154	0.000	0.000	0.000	0.000
36	A	109	CYS	0	-0.053	-0.033	7.855	-2.379	-2.379	0.000	0.000	0.000	0.000
37	A	110	ARG	1	0.825	0.877	7.870	14.280	14.280	0.000	0.000	0.000	0.000
38	A	111	SER	0	-0.017	-0.001	9.587	-1.106	-1.106	0.000	0.000	0.000	0.000
39	A	112	LYS	1	0.853	0.910	4.227	26.416	26.513	-0.001	-0.006	-0.089	0.000
40	A	113	ASN	0	-0.015	-0.006	4.600	-1.219	-1.111	-0.001	-0.004	-0.102	0.000
41	A	114	MET	0	-0.023	0.017	5.614	-0.162	-0.162	0.000	0.000	0.000	0.000
42	A	115	PRO	0	0.020	0.008	5.777	2.306	2.306	0.000	0.000	0.000	0.000
43	A	116	LYS	1	0.945	0.955	8.983	14.223	14.223	0.000	0.000	0.000	0.000
44	A	117	SER	0	0.026	0.011	12.350	0.173	0.173	0.000	0.000	0.000	0.000
45	A	118	THR	0	0.020	0.009	8.260	0.386	0.386	0.000	0.000	0.000	0.000
46	A	119	ILE	0	0.053	0.022	10.498	0.481	0.481	0.000	0.000	0.000	0.000
47	A	120	GLU	-1	-0.851	-0.906	12.616	-12.763	-12.763	0.000	0.000	0.000	0.000
48	A	121	SER	0	0.005	-0.001	14.120	0.648	0.648	0.000	0.000	0.000	0.000
49	A	122	ALA	0	-0.036	-0.005	12.971	0.420	0.420	0.000	0.000	0.000	0.000
50	A	123	LEU	0	-0.010	-0.013	15.129	0.547	0.547	0.000	0.000	0.000	0.000
51	A	124	LYS	1	0.853	0.921	17.788	12.948	12.948	0.000	0.000	0.000	0.000
52	A	125	THR	0	-0.064	-0.028	17.650	0.264	0.264	0.000	0.000	0.000	0.000
53	A	126	GLU	-1	-0.870	-0.939	20.076	-10.662	-10.662	0.000	0.000	0.000	0.000
54	A	127	LYS	1	0.951	0.984	22.909	10.544	10.544	0.000	0.000	0.000	0.000
55	A	128	ASN	0	0.015	0.012	24.563	-0.401	-0.401	0.000	0.000	0.000	0.000
56	A	129	LYS	1	0.955	0.994	20.287	13.391	13.391	0.000	0.000	0.000	0.000
57	A	130	GLY	0	0.009	0.006	21.609	-0.644	-0.644	0.000	0.000	0.000	0.000
58	A	131	ILE	0	-0.026	-0.016	22.529	0.235	0.235	0.000	0.000	0.000	0.000
59	A	132	TYR	0	-0.017	-0.039	20.779	-0.310	-0.310	0.000	0.000	0.000	0.000
60	A	133	LEU	0	-0.052	-0.027	21.491	0.615	0.615	0.000	0.000	0.000	0.000
61	A	134	LEU	0	0.033	0.017	21.668	-0.636	-0.636	0.000	0.000	0.000	0.000
62	A	135	TYR	0	-0.026	-0.021	21.967	0.723	0.723	0.000	0.000	0.000	0.000
63	A	136	GLU	-1	-0.671	-0.829	23.170	-11.758	-11.758	0.000	0.000	0.000	0.000
64	A	137	GLY	0	0.006	-0.008	24.258	0.119	0.119	0.000	0.000	0.000	0.000
65	A	138	ARG	1	0.821	0.915	25.120	10.618	10.618	0.000	0.000	0.000	0.000
66	A	139	GLY	0	0.040	0.009	22.638	-0.391	-0.391	0.000	0.000	0.000	0.000
67	A	140	PRO	0	0.003	0.001	21.828	0.453	0.453	0.000	0.000	0.000	0.000
68	A	141	GLY	0	0.088	0.064	24.806	0.455	0.455	0.000	0.000	0.000	0.000
69	A	142	GLY	0	-0.042	-0.021	27.126	0.258	0.258	0.000	0.000	0.000	0.000
70	A	143	SER	0	0.017	0.026	22.635	0.317	0.317	0.000	0.000	0.000	0.000
71	A	144	SER	0	-0.058	-0.032	25.447	0.277	0.277	0.000	0.000	0.000	0.000
72	A	145	LEU	0	0.006	-0.004	20.015	-0.405	-0.405	0.000	0.000	0.000	0.000
73	A	146	LEU	0	0.009	0.008	21.046	0.633	0.633	0.000	0.000	0.000	0.000
74	A	147	ILE	0	-0.017	-0.005	17.539	-0.962	-0.962	0.000	0.000	0.000	0.000
75	A	148	GLU	-1	-0.716	-0.819	17.953	-14.189	-14.189	0.000	0.000	0.000	0.000
76	A	149	ALA	0	0.009	0.003	16.940	-1.286	-1.286	0.000	0.000	0.000	0.000
77	A	150	LEU	0	-0.033	-0.011	17.046	0.849	0.849	0.000	0.000	0.000	0.000
78	A	151	SER	0	0.017	-0.011	17.969	-0.089	-0.089	0.000	0.000	0.000	0.000
79	A	152	ASN	0	-0.046	-0.041	17.874	0.885	0.885	0.000	0.000	0.000	0.000
80	A	153	SER	0	-0.018	-0.014	21.274	0.682	0.682	0.000	0.000	0.000	0.000
81	A	154	GLY	0	0.087	0.051	23.133	-0.229	-0.229	0.000	0.000	0.000	0.000
82	A	155	PRO	0	0.045	0.013	24.406	-0.179	-0.179	0.000	0.000	0.000	0.000
83	A	156	LYS	1	0.881	0.921	19.653	14.108	14.108	0.000	0.000	0.000	0.000
84	A	157	CYS	0	-0.030	-0.002	18.827	-0.296	-0.296	0.000	0.000	0.000	0.000
85	A	158	HIS	0	0.003	0.004	21.316	-0.420	-0.420	0.000	0.000	0.000	0.000
86	A	159	LEU	0	0.024	0.007	24.224	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	160	ASP	-1	-0.788	-0.846	19.066	-14.581	-14.581	0.000	0.000	0.000	0.000
88	A	161	ILE	0	0.015	0.011	17.614	-0.468	-0.468	0.000	0.000	0.000	0.000
89	A	162	LYS	1	0.942	0.971	20.710	10.837	10.837	0.000	0.000	0.000	0.000
90	A	163	TYR	0	-0.005	-0.008	19.829	-0.185	-0.185	0.000	0.000	0.000	0.000
91	A	164	ILE	0	-0.052	-0.037	16.192	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	165	LEU	0	0.027	0.013	19.856	-0.072	-0.072	0.000	0.000	0.000	0.000
93	A	166	ASN	0	-0.039	-0.014	22.017	0.336	0.336	0.000	0.000	0.000	0.000
94	A	167	LYS	1	0.877	0.964	17.085	16.649	16.649	0.000	0.000	0.000	0.000
95	A	168	ASN	0	-0.043	-0.022	17.342	-0.056	-0.056	0.000	0.000	0.000	0.000
96	A	169	GLY	0	0.035	0.026	21.231	-0.118	-0.118	0.000	0.000	0.000	0.000
97	A	170	GLY	0	0.042	0.042	23.626	0.292	0.292	0.000	0.000	0.000	0.000
98	A	171	MET	0	-0.064	-0.052	24.630	0.424	0.424	0.000	0.000	0.000	0.000
99	A	172	MET	0	-0.013	0.005	23.992	-0.461	-0.461	0.000	0.000	0.000	0.000
100	A	173	ALA	0	-0.034	-0.010	26.603	0.394	0.394	0.000	0.000	0.000	0.000
101	A	174	GLU	-1	-0.946	-0.974	29.074	-9.085	-9.085	0.000	0.000	0.000	0.000
102	A	175	GLY	0	0.020	0.001	32.310	0.130	0.130	0.000	0.000	0.000	0.000
103	A	176	ALA	0	-0.026	-0.015	32.412	-0.302	-0.302	0.000	0.000	0.000	0.000
104	A	177	ARG	1	0.818	0.901	28.005	10.777	10.777	0.000	0.000	0.000	0.000
105	A	178	HIS	0	0.034	0.018	30.002	-0.550	-0.550	0.000	0.000	0.000	0.000
106	A	179	PHE	0	-0.055	-0.039	27.541	0.379	0.379	0.000	0.000	0.000	0.000
107	A	180	PHE	0	-0.018	-0.008	23.026	0.015	0.015	0.000	0.000	0.000	0.000
108	A	181	ASP	-1	-0.838	-0.909	27.399	-9.879	-9.879	0.000	0.000	0.000	0.000
109	A	182	LYS	1	0.847	0.936	22.538	12.906	12.906	0.000	0.000	0.000	0.000
110	A	183	LYS	1	0.795	0.883	26.788	10.216	10.216	0.000	0.000	0.000	0.000
111	A	184	GLY	0	0.018	0.001	26.985	-0.475	-0.475	0.000	0.000	0.000	0.000
112	A	185	VAL	0	-0.016	-0.005	26.123	0.229	0.229	0.000	0.000	0.000	0.000
113	A	186	VAL	0	-0.018	-0.019	27.891	-0.161	-0.161	0.000	0.000	0.000	0.000
114	A	187	VAL	0	0.007	0.017	25.213	0.121	0.121	0.000	0.000	0.000	0.000
115	A	188	VAL	0	-0.016	-0.018	28.702	0.104	0.104	0.000	0.000	0.000	0.000
116	A	189	GLY	0	0.061	0.043	31.139	-0.195	-0.195	0.000	0.000	0.000	0.000
117	A	190	VAL	0	0.013	0.009	32.448	0.253	0.253	0.000	0.000	0.000	0.000
118	A	191	GLU	-1	-0.862	-0.928	34.897	-8.534	-8.534	0.000	0.000	0.000	0.000
119	A	192	ASP	-1	-0.778	-0.860	37.258	-7.698	-7.698	0.000	0.000	0.000	0.000
120	A	193	ARG	1	0.877	0.918	37.287	8.052	8.052	0.000	0.000	0.000	0.000
121	A	194	GLU	-1	-0.887	-0.937	40.482	-6.777	-6.777	0.000	0.000	0.000	0.000
122	A	195	LYS	1	0.784	0.877	36.746	8.698	8.698	0.000	0.000	0.000	0.000
123	A	196	LYS	1	0.804	0.905	40.924	6.849	6.849	0.000	0.000	0.000	0.000
124	A	197	ALA	0	0.033	0.010	39.317	-0.142	-0.142	0.000	0.000	0.000	0.000
125	A	198	VAL	0	-0.040	-0.014	37.669	0.226	0.226	0.000	0.000	0.000	0.000
126	A	199	ASN	0	0.007	-0.001	37.750	-0.263	-0.263	0.000	0.000	0.000	0.000
127	A	200	LEU	0	0.053	0.020	35.490	0.047	0.047	0.000	0.000	0.000	0.000
128	A	201	GLU	-1	-0.927	-0.952	38.252	-7.086	-7.086	0.000	0.000	0.000	0.000
129	A	202	ARG	1	0.927	0.944	41.700	7.561	7.561	0.000	0.000	0.000	0.000
130	A	203	ALA	0	-0.031	-0.015	36.744	0.001	0.001	0.000	0.000	0.000	0.000
131	A	204	LEU	0	0.013	-0.006	37.614	-0.080	-0.080	0.000	0.000	0.000	0.000
132	A	205	GLU	-1	-0.934	-0.966	40.138	-6.907	-6.907	0.000	0.000	0.000	0.000
133	A	206	LEU	0	-0.011	-0.015	40.434	0.027	0.027	0.000	0.000	0.000	0.000
134	A	207	ALA	0	-0.005	0.004	38.031	-0.084	-0.084	0.000	0.000	0.000	0.000
135	A	208	ILE	0	0.002	0.011	39.396	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	209	GLU	-1	-0.929	-0.956	42.584	-6.954	-6.954	0.000	0.000	0.000	0.000
137	A	210	ALA	0	-0.065	-0.051	38.154	0.027	0.027	0.000	0.000	0.000	0.000
138	A	211	GLY	0	-0.049	-0.019	39.140	-0.109	-0.109	0.000	0.000	0.000	0.000
139	A	212	ALA	0	-0.082	-0.039	35.559	-0.172	-0.172	0.000	0.000	0.000	0.000
140	A	213	GLU	-1	-0.852	-0.908	33.419	-9.242	-9.242	0.000	0.000	0.000	0.000
141	A	214	ASP	-1	-0.818	-0.901	32.196	-9.538	-9.538	0.000	0.000	0.000	0.000
142	A	215	VAL	0	-0.013	-0.007	33.030	-0.128	-0.128	0.000	0.000	0.000	0.000
143	A	216	LYS	1	0.775	0.876	28.968	9.929	9.929	0.000	0.000	0.000	0.000
144	A	217	GLU	-1	-0.843	-0.937	30.552	-9.255	-9.255	0.000	0.000	0.000	0.000
145	A	218	ALA	0	-0.053	-0.024	25.594	-0.217	-0.217	0.000	0.000	0.000	0.000
146	A	219	GLU	-1	-0.814	-0.898	24.677	-10.854	-10.854	0.000	0.000	0.000	0.000
147	A	220	ASP	-1	-0.885	-0.942	22.243	-13.209	-13.209	0.000	0.000	0.000	0.000
148	A	221	GLU	-1	-0.916	-0.990	17.198	-16.497	-16.497	0.000	0.000	0.000	0.000
149	A	222	GLU	-1	-0.924	-0.909	20.384	-12.055	-12.055	0.000	0.000	0.000	0.000
150	A	223	GLU	-1	-1.009	-0.996	22.204	-13.348	-13.348	0.000	0.000	0.000	0.000
151	A	224	LYS	1	0.765	0.851	24.376	11.878	11.878	0.000	0.000	0.000	0.000
152	A	225	ASN	0	-0.057	-0.036	26.890	-0.053	-0.053	0.000	0.000	0.000	0.000
153	A	226	LEU	0	-0.072	-0.031	25.774	0.201	0.201	0.000	0.000	0.000	0.000
154	A	227	PHE	0	0.007	0.004	29.738	0.153	0.153	0.000	0.000	0.000	0.000
155	A	228	LYS	1	0.876	0.941	22.567	13.198	13.198	0.000	0.000	0.000	0.000
156	A	229	PHE	0	0.033	0.015	29.393	0.223	0.223	0.000	0.000	0.000	0.000
157	A	230	ILE	0	0.002	-0.003	28.470	-0.415	-0.415	0.000	0.000	0.000	0.000
158	A	231	CYS	0	-0.010	-0.004	31.356	0.368	0.368	0.000	0.000	0.000	0.000
159	A	232	ASP	-1	-0.783	-0.876	31.697	-9.081	-9.081	0.000	0.000	0.000	0.000
160	A	233	ALA	0	0.023	-0.003	29.506	-0.055	-0.055	0.000	0.000	0.000	0.000
161	A	234	SER	0	-0.031	-0.027	30.905	-0.122	-0.122	0.000	0.000	0.000	0.000
162	A	235	SER	0	-0.008	-0.017	33.928	0.164	0.164	0.000	0.000	0.000	0.000
163	A	236	LEU	0	0.025	0.021	27.895	0.175	0.175	0.000	0.000	0.000	0.000
164	A	237	HIS	0	0.001	0.010	32.526	-0.196	-0.196	0.000	0.000	0.000	0.000
165	A	238	GLN	0	-0.008	-0.019	33.719	0.163	0.163	0.000	0.000	0.000	0.000
166	A	239	VAL	0	0.061	0.033	34.190	0.085	0.085	0.000	0.000	0.000	0.000
167	A	240	ARG	1	0.854	0.923	29.923	9.899	9.899	0.000	0.000	0.000	0.000
168	A	241	LYS	1	0.879	0.932	32.896	9.202	9.202	0.000	0.000	0.000	0.000
169	A	242	LYS	1	0.889	0.968	37.037	7.768	7.768	0.000	0.000	0.000	0.000
170	A	243	LEU	0	0.061	0.030	34.448	0.142	0.142	0.000	0.000	0.000	0.000
171	A	244	ASP	-1	-0.807	-0.886	34.921	-8.900	-8.900	0.000	0.000	0.000	0.000
172	A	245	SER	0	-0.104	-0.064	37.835	0.189	0.189	0.000	0.000	0.000	0.000
173	A	246	LEU	0	-0.026	-0.001	40.930	0.169	0.169	0.000	0.000	0.000	0.000
174	A	247	GLY	0	0.014	0.011	41.324	0.066	0.066	0.000	0.000	0.000	0.000
175	A	248	LEU	0	0.019	0.019	36.623	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	249	CYS	0	-0.008	-0.015	34.139	0.086	0.086	0.000	0.000	0.000	0.000
177	A	250	PRO	0	-0.023	-0.026	31.836	-0.323	-0.323	0.000	0.000	0.000	0.000
178	A	251	VAL	0	0.016	0.019	26.189	0.029	0.029	0.000	0.000	0.000	0.000
179	A	252	SER	0	-0.041	-0.023	24.047	-0.143	-0.143	0.000	0.000	0.000	0.000
180	A	253	CYS	0	-0.049	-0.029	25.545	0.589	0.589	0.000	0.000	0.000	0.000
181	A	254	SER	0	-0.027	-0.023	22.654	-0.279	-0.279	0.000	0.000	0.000	0.000
182	A	255	MET	0	-0.041	-0.020	23.093	0.647	0.647	0.000	0.000	0.000	0.000
183	A	256	GLU	-1	-0.789	-0.859	21.571	-14.827	-14.827	0.000	0.000	0.000	0.000
184	A	257	PHE	0	-0.031	-0.037	21.324	0.540	0.540	0.000	0.000	0.000	0.000
185	A	258	ILE	0	0.019	0.007	23.820	-0.377	-0.377	0.000	0.000	0.000	0.000
186	A	259	PRO	0	-0.028	0.000	24.703	0.333	0.333	0.000	0.000	0.000	0.000
187	A	260	HIS	1	0.803	0.894	27.481	10.027	10.027	0.000	0.000	0.000	0.000
188	A	261	SER	0	0.014	0.016	30.047	0.219	0.219	0.000	0.000	0.000	0.000
189	A	262	LYS	1	0.866	0.911	24.272	12.027	12.027	0.000	0.000	0.000	0.000
190	A	263	VAL	0	-0.038	-0.013	25.869	0.411	0.411	0.000	0.000	0.000	0.000
191	A	264	GLN	0	0.023	0.011	26.129	-0.653	-0.653	0.000	0.000	0.000	0.000
192	A	265	LEU	0	-0.039	-0.019	22.667	0.161	0.161	0.000	0.000	0.000	0.000
193	A	266	ALA	0	0.043	0.027	25.416	-0.059	-0.059	0.000	0.000	0.000	0.000
194	A	267	GLU	-1	-0.884	-0.955	22.648	-12.439	-12.439	0.000	0.000	0.000	0.000
195	A	268	PRO	0	0.036	0.022	21.805	-0.597	-0.597	0.000	0.000	0.000	0.000
196	A	269	GLU	-1	-0.895	-0.966	22.357	-12.225	-12.225	0.000	0.000	0.000	0.000
197	A	270	LEU	0	-0.019	-0.007	19.690	-0.592	-0.592	0.000	0.000	0.000	0.000
198	A	271	GLU	-1	-0.928	-0.958	17.553	-15.775	-15.775	0.000	0.000	0.000	0.000
199	A	272	GLN	0	-0.022	-0.015	17.430	-0.705	-0.705	0.000	0.000	0.000	0.000
200	A	273	ALA	0	-0.005	-0.005	18.784	-0.447	-0.447	0.000	0.000	0.000	0.000
201	A	274	ALA	0	0.024	0.014	14.049	-0.808	-0.808	0.000	0.000	0.000	0.000
202	A	275	HIS	0	-0.021	-0.009	13.814	-1.123	-1.123	0.000	0.000	0.000	0.000
203	A	276	LEU	0	0.005	0.006	14.644	-0.848	-0.848	0.000	0.000	0.000	0.000
204	A	277	ILE	0	0.041	0.009	13.183	-0.617	-0.617	0.000	0.000	0.000	0.000
205	A	278	GLN	0	0.016	0.012	9.103	-1.750	-1.750	0.000	0.000	0.000	0.000
206	A	279	ALA	0	-0.030	-0.008	11.232	-1.484	-1.484	0.000	0.000	0.000	0.000
207	A	280	LEU	0	-0.018	-0.011	13.721	0.009	0.009	0.000	0.000	0.000	0.000
208	A	281	ASN	0	0.012	-0.013	9.968	-0.235	-0.235	0.000	0.000	0.000	0.000
209	A	282	ASN	0	-0.092	-0.047	8.367	-4.229	-4.229	0.000	0.000	0.000	0.000
210	A	283	TYR	0	-0.047	-0.042	10.077	-0.550	-0.550	0.000	0.000	0.000	0.000
211	A	284	GLU	-1	-0.816	-0.918	9.817	-25.268	-25.268	0.000	0.000	0.000	0.000
212	A	285	ASP	-1	-0.779	-0.857	12.063	-16.182	-16.182	0.000	0.000	0.000	0.000
213	A	286	VAL	0	-0.044	-0.009	13.362	0.828	0.828	0.000	0.000	0.000	0.000
214	A	287	ILE	0	-0.041	-0.029	12.498	-1.809	-1.809	0.000	0.000	0.000	0.000
215	A	288	HIS	0	-0.004	-0.006	12.538	-2.678	-2.678	0.000	0.000	0.000	0.000
216	A	289	VAL	0	-0.011	-0.009	14.509	0.988	0.988	0.000	0.000	0.000	0.000
217	A	290	TYR	0	-0.030	-0.028	16.107	-0.715	-0.715	0.000	0.000	0.000	0.000
218	A	291	ASP	-1	-0.829	-0.930	18.317	-15.410	-15.410	0.000	0.000	0.000	0.000
219	A	292	ASN	0	-0.004	-0.016	20.977	-0.111	-0.111	0.000	0.000	0.000	0.000
220	A	293	ILE	0	0.014	0.013	19.850	0.711	0.711	0.000	0.000	0.000	0.000
221	A	294	GLU	-1	-0.841	-0.889	23.030	-11.499	-11.499	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:ARG)