FMO DATABASE

FMODB ID: 6NQ1Z

Calculation Name: 3NYW-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: 3NYW

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8A562

Base Structure: X-ray

Registration Date: 2023-09-20

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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2788185.668755
FMO2-HF: Nuclear repulsion	2697826.321235
FMO2-HF: Total energy	-90359.34752
FMO2-MP2: Total energy	-90618.498729

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-198.189	-201.548	22.991	-10.694	-8.936	-0.119

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.904

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	5	LYS	1	0.867	0.949	3.399	25.146	27.260	0.039	-0.960	-1.193	0.000
4	A	6	GLY	0	0.013	0.007	4.593	7.127	7.234	-0.001	-0.004	-0.102	0.000
5	A	7	LEU	0	-0.024	-0.024	6.569	3.376	3.376	0.000	0.000	0.000	0.000
6	A	8	ALA	0	-0.002	-0.005	7.466	-4.556	-4.556	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.013	0.008	9.646	2.977	2.977	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.006	0.002	12.690	-0.450	-0.450	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.024	0.017	15.492	1.084	1.084	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.044	0.008	18.820	0.026	0.026	0.000	0.000	0.000	0.000
11	A	13	ALA	0	-0.038	0.001	18.536	0.340	0.340	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.003	-0.017	20.441	0.130	0.130	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.016	-0.029	23.977	0.883	0.883	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.018	0.014	23.967	-0.475	-0.475	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.042	0.014	20.029	-0.337	-0.337	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.059	0.041	19.130	-0.784	-0.784	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.033	-0.014	18.905	-0.817	-0.817	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.020	0.010	20.121	-0.430	-0.430	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.023	0.007	14.687	-0.607	-0.607	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.016	0.011	15.370	-1.389	-1.389	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.031	-0.001	15.678	-0.766	-0.766	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.015	0.009	15.929	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.017	0.002	9.989	-0.889	-0.889	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.005	0.003	11.388	-1.714	-1.714	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.049	-0.035	13.377	-0.064	-0.064	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.837	-0.886	10.367	-24.149	-24.149	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.015	-0.010	9.789	-2.309	-2.309	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.004	-0.006	4.448	2.168	2.278	-0.001	-0.004	-0.105	0.000
29	A	31	ARG	1	0.879	0.956	9.308	26.665	26.665	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.006	0.000	11.769	-0.883	-0.883	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.012	-0.005	12.944	1.388	1.388	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.001	-0.003	15.314	-0.125	-0.125	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.052	0.025	17.028	0.835	0.835	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.002	-0.014	20.152	0.122	0.122	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.933	0.952	23.803	10.764	10.764	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.040	-0.032	27.379	0.269	0.269	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.935	0.936	26.564	10.625	10.625	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.042	0.030	27.143	-0.338	-0.338	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.021	0.002	27.450	0.257	0.257	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.013	0.011	21.582	-0.243	-0.243	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.812	-0.889	23.548	-11.796	-11.796	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.883	0.958	25.763	10.280	10.280	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.069	0.042	20.708	-0.077	-0.077	0.000	0.000	0.000	0.000
44	A	46	HIS	1	0.794	0.858	20.976	13.245	13.245	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.890	-0.927	22.178	-12.069	-12.069	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.863	-0.934	23.990	-11.668	-11.668	0.000	0.000	0.000	0.000
47	A	49	ILE	0	-0.006	0.010	17.696	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	50	MET	0	-0.004	0.003	19.794	-0.340	-0.340	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.751	0.857	22.252	11.818	11.818	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.025	-0.002	21.485	0.302	0.302	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.009	-0.018	17.405	0.479	0.479	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.978	0.991	20.055	11.128	11.128	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.031	-0.014	18.392	0.014	0.014	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.023	0.012	14.758	-0.860	-0.860	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.033	-0.031	9.322	2.128	2.128	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.842	-0.903	14.649	-14.751	-14.751	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.040	-0.024	16.435	-0.646	-0.646	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.024	0.018	14.735	1.117	1.117	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.013	-0.007	18.213	-0.277	-0.277	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.012	0.012	18.632	0.213	0.213	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.042	-0.038	21.540	0.098	0.098	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.006	-0.003	20.926	0.225	0.225	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.799	-0.866	24.602	-11.369	-11.369	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.010	-0.007	21.224	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.000	-0.021	24.037	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.860	-0.910	26.961	-11.240	-11.240	0.000	0.000	0.000	0.000
67	A	69	CYS	0	0.015	-0.011	23.900	-0.585	-0.585	0.000	0.000	0.000	0.000
68	A	70	THR	0	-0.001	0.012	23.619	-0.594	-0.594	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.864	0.931	24.563	11.825	11.825	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.000	-0.012	20.954	-0.515	-0.515	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.794	-0.862	19.682	-16.504	-16.504	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.018	-0.021	19.611	-0.584	-0.584	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.847	-0.914	20.487	-13.946	-13.946	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.012	-0.003	14.543	-0.815	-0.815	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.788	0.867	15.513	14.962	14.962	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.835	-0.901	16.805	-15.436	-15.436	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.037	-0.014	14.199	-0.095	-0.095	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.028	-0.032	10.286	0.121	0.121	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.017	-0.018	13.568	-1.556	-1.556	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.779	0.891	16.220	16.267	16.267	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.038	-0.025	13.325	0.493	0.493	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.037	0.026	10.154	-1.445	-1.445	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.014	0.010	6.069	1.017	1.017	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.005	-0.004	7.297	-0.672	-0.672	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.769	-0.861	1.664	-122.733	-127.793	17.029	-7.168	-4.801	-0.079
86	A	88	ILE	0	-0.029	-0.015	4.271	0.464	0.563	-0.001	-0.017	-0.080	0.000
87	A	89	LEU	0	-0.016	0.002	7.471	2.627	2.627	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.003	-0.001	11.121	-0.329	-0.329	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.004	-0.003	13.952	1.423	1.423	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.035	0.005	17.255	0.343	0.343	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.032	-0.004	19.776	0.690	0.690	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.022	-0.011	22.663	0.086	0.086	0.000	0.000	0.000	0.000
93	A	95	MET	0	0.009	0.012	26.050	0.182	0.182	0.000	0.000	0.000	0.000
94	A	96	PHE	0	-0.010	0.000	27.979	0.400	0.400	0.000	0.000	0.000	0.000
95	A	97	MET	0	0.009	0.013	30.654	-0.048	-0.048	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.787	-0.887	33.649	-8.081	-8.081	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.038	-0.022	36.764	-0.163	-0.163	0.000	0.000	0.000	0.000
98	A	100	SER	0	-0.021	-0.014	39.459	0.202	0.202	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.054	-0.043	40.060	0.027	0.027	0.000	0.000	0.000	0.000
100	A	102	SER	0	0.024	0.010	43.548	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.842	-0.923	44.617	-6.869	-6.869	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.003	0.000	42.423	-0.247	-0.247	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.045	0.023	40.828	-0.269	-0.269	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.822	-0.907	39.845	-7.820	-7.820	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.016	-0.010	38.522	-0.423	-0.423	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.009	0.009	34.468	-0.267	-0.267	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.855	0.918	35.016	7.753	7.753	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.843	0.942	33.895	8.338	8.338	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.008	-0.014	32.311	-0.315	-0.315	0.000	0.000	0.000	0.000
110	A	112	MET	0	0.017	0.018	30.591	-0.581	-0.581	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.886	-0.955	29.245	-11.192	-11.192	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.044	-0.027	28.140	-0.470	-0.470	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.064	-0.054	26.282	-0.721	-0.721	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.018	-0.010	25.053	-0.554	-0.554	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.021	0.012	24.754	-0.574	-0.574	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.061	0.020	24.825	-0.443	-0.443	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.073	-0.039	18.442	-0.626	-0.626	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.022	0.004	20.182	-0.939	-0.939	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.021	0.017	20.712	-0.509	-0.509	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.006	-0.005	16.556	-0.655	-0.655	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.013	0.002	15.376	-1.332	-1.332	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.856	0.933	16.158	13.969	13.969	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.033	-0.035	16.120	-0.664	-0.664	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.001	-0.007	11.126	-0.885	-0.885	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.008	-0.018	11.940	-1.831	-1.831	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.842	-0.888	13.223	-17.218	-17.218	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.011	0.013	10.042	-0.071	-0.071	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.033	-0.010	7.032	-0.611	-0.611	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.860	0.922	9.521	17.861	17.861	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.045	-0.010	12.329	0.949	0.949	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.049	-0.033	6.356	2.875	2.875	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.843	0.939	7.456	21.027	21.027	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.013	-0.008	1.929	-37.065	-37.919	5.928	-2.537	-2.536	-0.040
134	A	136	GLY	0	0.052	0.023	4.502	1.217	1.271	-0.001	-0.003	-0.050	0.000
135	A	137	TYR	0	-0.009	-0.023	5.415	3.723	3.723	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.007	-0.004	7.632	1.103	1.103	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.038	0.008	8.647	1.667	1.667	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.009	-0.008	13.383	0.243	0.243	0.000	0.000	0.000	0.000
139	A	141	VAL	0	-0.005	0.004	17.175	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.023	0.019	20.065	0.598	0.598	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.017	0.003	23.297	0.427	0.427	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.014	-0.016	42.800	-0.055	-0.055	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.795	-0.910	37.560	-8.688	-8.688	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.001	0.008	40.273	-0.059	-0.059	0.000	0.000	0.000	0.000
145	A	154	GLY	0	-0.009	0.000	37.915	0.043	0.043	0.000	0.000	0.000	0.000
146	A	155	ILE	0	-0.008	0.021	35.608	-0.294	-0.294	0.000	0.000	0.000	0.000
147	A	156	TYR	0	0.065	0.016	29.954	-0.500	-0.500	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.012	-0.004	32.259	-0.361	-0.361	0.000	0.000	0.000	0.000
149	A	158	SER	0	-0.006	-0.005	32.088	-0.349	-0.349	0.000	0.000	0.000	0.000
150	A	159	THR	0	0.017	-0.015	28.883	-0.355	-0.355	0.000	0.000	0.000	0.000
151	A	160	LYS	1	0.894	0.955	27.569	10.916	10.916	0.000	0.000	0.000	0.000
152	A	161	PHE	0	-0.004	-0.015	27.098	-0.493	-0.493	0.000	0.000	0.000	0.000
153	A	162	ALA	0	-0.002	0.009	27.286	-0.356	-0.356	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.007	0.006	22.564	-0.484	-0.484	0.000	0.000	0.000	0.000
155	A	164	LEU	0	-0.016	-0.003	22.627	-0.734	-0.734	0.000	0.000	0.000	0.000
156	A	165	GLY	0	0.029	0.019	22.968	-0.445	-0.445	0.000	0.000	0.000	0.000
157	A	166	LEU	0	0.000	0.018	20.573	-0.300	-0.300	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.016	0.005	18.767	-0.734	-0.734	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.816	-0.886	18.567	-14.139	-14.139	0.000	0.000	0.000	0.000
160	A	169	SER	0	-0.066	-0.055	20.569	-0.291	-0.291	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.048	0.016	16.505	-0.421	-0.421	0.000	0.000	0.000	0.000
162	A	171	TYR	0	-0.016	-0.002	14.991	-1.116	-1.116	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.819	0.885	16.179	13.206	13.206	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.890	-0.928	17.587	-17.259	-17.259	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.002	-0.012	12.424	-0.327	-0.327	0.000	0.000	0.000	0.000
166	A	175	ALA	0	0.067	0.050	12.357	-1.626	-1.626	0.000	0.000	0.000	0.000
167	A	176	PRO	0	-0.063	-0.033	12.616	-1.147	-1.147	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.073	-0.040	12.491	0.418	0.418	0.000	0.000	0.000	0.000
169	A	178	GLY	0	0.013	0.016	8.691	-1.349	-1.349	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.052	-0.014	7.119	-5.771	-5.771	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.819	0.898	5.672	43.725	43.725	0.000	0.000	0.000	0.000
172	A	181	VAL	0	-0.002	-0.011	9.953	-0.428	-0.428	0.000	0.000	0.000	0.000
173	A	182	THR	0	-0.007	-0.006	12.717	-0.081	-0.081	0.000	0.000	0.000	0.000
174	A	183	THR	0	-0.036	-0.020	14.785	-0.570	-0.570	0.000	0.000	0.000	0.000
175	A	184	LEU	0	0.017	0.020	15.863	0.657	0.657	0.000	0.000	0.000	0.000
176	A	185	CYS	0	-0.047	-0.035	19.288	0.428	0.428	0.000	0.000	0.000	0.000
177	A	186	PRO	0	0.014	0.018	22.141	0.402	0.402	0.000	0.000	0.000	0.000
178	A	187	GLY	0	0.041	0.027	25.018	0.271	0.271	0.000	0.000	0.000	0.000
179	A	188	TRP	0	-0.007	-0.021	27.703	-0.371	-0.371	0.000	0.000	0.000	0.000
180	A	189	VAL	0	0.015	0.004	23.881	-0.152	-0.152	0.000	0.000	0.000	0.000
181	A	190	ASN	0	-0.009	-0.011	27.266	0.338	0.338	0.000	0.000	0.000	0.000
182	A	191	THR	0	-0.015	-0.019	25.633	-0.367	-0.367	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.759	-0.894	28.251	-11.109	-11.109	0.000	0.000	0.000	0.000
184	A	193	MET	0	-0.069	-0.035	27.230	0.427	0.427	0.000	0.000	0.000	0.000
185	A	194	ALA	0	0.031	0.031	30.124	0.284	0.284	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.845	0.902	31.745	10.265	10.265	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.857	0.931	30.791	10.588	10.588	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.036	-0.013	32.977	0.196	0.196	0.000	0.000	0.000	0.000
189	A	198	GLY	0	0.000	0.005	34.974	0.130	0.130	0.000	0.000	0.000	0.000
190	A	199	THR	0	-0.028	-0.023	34.233	0.120	0.120	0.000	0.000	0.000	0.000
191	A	200	PRO	0	-0.021	0.000	36.334	0.156	0.156	0.000	0.000	0.000	0.000
192	A	201	PHE	0	-0.056	-0.018	34.865	0.110	0.110	0.000	0.000	0.000	0.000
193	A	202	LYS	1	0.887	0.918	36.021	8.072	8.072	0.000	0.000	0.000	0.000
194	A	203	ASP	-1	-0.797	-0.887	32.787	-9.997	-9.997	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.854	-0.940	31.579	-9.337	-9.337	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.841	-0.887	32.844	-8.444	-8.444	0.000	0.000	0.000	0.000
197	A	206	MET	0	-0.086	-0.010	29.799	-0.115	-0.115	0.000	0.000	0.000	0.000
198	A	207	ILE	0	0.017	0.026	24.315	-0.082	-0.082	0.000	0.000	0.000	0.000
199	A	208	GLN	0	-0.012	-0.027	24.837	0.193	0.193	0.000	0.000	0.000	0.000
200	A	209	PRO	0	0.001	-0.017	22.387	-0.553	-0.553	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.849	-0.922	20.084	-16.613	-16.613	0.000	0.000	0.000	0.000
202	A	211	ASP	-1	-0.820	-0.893	19.355	-14.184	-14.184	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.028	0.000	18.529	-0.806	-0.806	0.000	0.000	0.000	0.000
204	A	213	LEU	0	-0.016	0.018	14.348	-1.356	-1.356	0.000	0.000	0.000	0.000
205	A	214	ASN	0	-0.005	-0.016	14.553	-2.526	-2.526	0.000	0.000	0.000	0.000
206	A	215	THR	0	-0.011	-0.011	15.178	-0.592	-0.592	0.000	0.000	0.000	0.000
207	A	216	ILE	0	-0.021	-0.010	10.714	-1.148	-1.148	0.000	0.000	0.000	0.000
208	A	217	ARG	1	0.823	0.872	10.613	18.186	18.186	0.000	0.000	0.000	0.000
209	A	218	CYS	0	-0.009	0.006	10.857	-1.298	-1.298	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.022	-0.012	10.584	-0.968	-0.968	0.000	0.000	0.000	0.000
211	A	220	LEU	0	-0.044	-0.023	5.534	-2.367	-2.367	0.000	0.000	0.000	0.000
212	A	221	ASN	0	-0.078	-0.043	6.282	-5.204	-5.204	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.036	0.007	8.557	2.233	2.233	0.000	0.000	0.000	0.000
214	A	223	SER	0	0.008	-0.002	8.398	-2.933	-2.933	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.784	-0.894	4.906	-54.126	-54.055	-0.001	-0.001	-0.069	0.000
216	A	225	ASN	0	-0.017	-0.012	8.208	0.001	0.001	0.000	0.000	0.000	0.000
217	A	226	VAL	0	-0.036	0.000	11.293	2.036	2.036	0.000	0.000	0.000	0.000
218	A	227	CYS	0	-0.014	-0.001	11.340	-2.667	-2.667	0.000	0.000	0.000	0.000
219	A	228	ILE	0	0.033	0.012	13.465	1.529	1.529	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.859	0.955	15.463	13.690	13.690	0.000	0.000	0.000	0.000
221	A	230	ASP	-1	-0.910	-0.973	17.579	-14.591	-14.591	0.000	0.000	0.000	0.000
222	A	231	ILE	0	0.048	0.021	16.374	-0.134	-0.134	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.009	0.012	20.355	-0.046	-0.046	0.000	0.000	0.000	0.000
224	A	233	PHE	0	-0.028	-0.011	18.890	-0.130	-0.130	0.000	0.000	0.000	0.000
225	A	234	GLU	-1	-0.877	-0.949	24.986	-10.201	-10.201	0.000	0.000	0.000	0.000
226	A	235	MET	0	-0.040	-0.006	28.714	-0.242	-0.242	0.000	0.000	0.000	0.000
227	A	236	LYS	1	0.986	0.977	31.088	9.501	9.501	0.000	0.000	0.000	0.000
228	A	237	LYS	1	0.828	0.909	33.435	8.745	8.745	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.089	0.034	33.726	0.090	0.090	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.013	0.016	31.488	0.112	0.112	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.063	-0.017	35.932	0.212	0.212	0.000	0.000	0.000	0.000
232	A	241	GLU	-1	-0.955	-0.993	38.191	-8.202	-8.202	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)