FMO DATABASE

FMODB ID: 2J1VR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2780326.561102
FMO2-HF: Nuclear repulsion	2689967.872524
FMO2-HF: Total energy	-90358.688579
FMO2-MP2: Total energy	-90617.854994

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.
-187.483	-183.964	13.419	-9.46	-7.477	-0.107

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 : 0.857 / q_NPA : 0.905

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	0.882	0.957	3.392	24.569	26.875	0.046	-1.025	-1.326	0.001
4	A	6	GLY	0	0.003	0.003	4.642	7.826	7.938	-0.001	-0.004	-0.107	0.000
5	A	7	LEU	0	-0.030	-0.024	6.438	3.212	3.212	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.010	0.009	7.512	-3.890	-3.890	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.009	0.002	9.725	2.849	2.849	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.013	0.013	12.838	-0.353	-0.353	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.032	0.014	15.559	1.124	1.124	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.011	-0.006	18.906	0.056	0.056	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.006	0.002	18.786	0.070	0.070	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.001	-0.008	20.718	0.087	0.087	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.062	-0.046	23.933	0.633	0.633	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.021	0.019	23.731	-0.521	-0.521	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.045	0.011	20.090	-0.239	-0.239	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.058	0.035	19.058	-0.725	-0.725	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.031	-0.008	18.813	-0.852	-0.852	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.013	0.004	20.143	-0.355	-0.355	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.019	0.006	14.561	-0.632	-0.632	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.022	0.011	15.171	-1.292	-1.292	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.034	0.009	15.487	-0.850	-0.850	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.025	0.009	15.771	-0.277	-0.277	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.009	-0.007	9.993	-1.098	-1.098	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.005	0.000	11.297	-1.770	-1.770	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.062	-0.040	13.246	0.160	0.160	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.825	-0.876	9.854	-24.754	-24.754	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.016	-0.011	9.371	-2.406	-2.406	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.012	-0.001	4.543	1.856	1.956	-0.001	-0.004	-0.095	0.000
29	A	31	ARG	1	0.952	1.001	9.056	26.735	26.735	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.005	-0.009	11.240	-1.209	-1.209	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.003	0.006	12.982	1.498	1.498	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.017	-0.012	15.303	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.074	0.037	17.303	0.775	0.775	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.026	-0.029	20.180	0.118	0.118	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.949	0.969	23.790	10.710	10.710	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.059	-0.044	27.274	0.278	0.278	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.965	0.952	26.653	10.754	10.754	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.023	0.015	27.285	-0.307	-0.307	0.000	0.000	0.000	0.000
39	A	41	ASN	0	0.007	0.006	27.725	0.093	0.093	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.012	0.021	21.626	-0.223	-0.223	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.785	-0.877	23.702	-11.978	-11.978	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.896	0.972	25.664	10.129	10.129	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.050	0.037	20.882	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	46	HIS	1	0.779	0.848	21.010	13.364	13.364	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.923	-0.964	22.282	-12.130	-12.130	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.986	-1.012	24.181	-11.932	-11.932	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.013	0.016	17.705	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	50	MET	0	-0.002	0.013	19.639	-0.428	-0.428	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.868	0.942	21.996	11.779	11.779	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.046	-0.006	21.146	0.289	0.289	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.009	-0.022	17.868	0.417	0.417	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.980	0.993	19.796	11.355	11.355	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.030	-0.018	18.180	0.017	0.017	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.032	0.023	14.545	-0.872	-0.872	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.023	-0.031	9.409	2.301	2.301	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.843	-0.916	14.668	-14.584	-14.584	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.043	-0.017	16.425	-0.579	-0.579	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.020	0.012	14.516	1.033	1.033	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.010	-0.008	18.150	-0.318	-0.318	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.002	0.002	18.507	0.220	0.220	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.057	-0.044	21.470	0.069	0.069	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.008	0.004	21.094	0.198	0.198	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.753	-0.842	24.764	-11.143	-11.143	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.009	-0.022	21.351	0.011	0.011	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.017	-0.023	24.295	-0.070	-0.070	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.896	-0.939	26.912	-10.947	-10.947	0.000	0.000	0.000	0.000
67	A	69	CYS	0	0.012	-0.013	24.277	-0.481	-0.481	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.018	0.012	23.815	-0.614	-0.614	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.879	0.946	24.775	11.660	11.660	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.010	-0.017	21.107	-0.425	-0.425	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.806	-0.864	19.940	-16.190	-16.190	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.007	-0.015	19.904	-0.534	-0.534	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.849	-0.909	20.856	-13.655	-13.655	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.022	-0.015	14.814	-0.836	-0.836	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.809	0.873	15.888	14.744	14.744	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.877	-0.924	17.008	-15.068	-15.068	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.089	-0.045	13.922	-0.371	-0.371	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.031	-0.013	10.439	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.013	-0.006	13.495	-1.517	-1.517	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.884	0.950	16.160	15.703	15.703	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.068	-0.062	12.678	0.471	0.471	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.021	0.029	10.473	-1.725	-1.725	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.005	0.000	5.712	0.793	0.793	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.001	-0.002	7.275	-0.422	-0.422	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.779	-0.869	1.731	-124.997	-125.851	12.978	-7.389	-4.735	-0.094
86	A	88	ILE	0	-0.013	-0.012	4.697	0.793	0.862	-0.001	-0.005	-0.063	0.000
87	A	89	LEU	0	-0.003	0.014	7.799	2.201	2.201	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.008	-0.007	11.491	0.020	0.020	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.017	-0.011	14.154	1.117	1.117	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.046	0.006	17.603	0.352	0.352	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.056	-0.009	19.985	0.709	0.709	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.010	-0.006	22.784	0.111	0.111	0.000	0.000	0.000	0.000
93	A	95	MET	0	0.018	0.020	26.062	0.071	0.071	0.000	0.000	0.000	0.000
94	A	96	PHE	0	-0.023	-0.008	28.300	0.387	0.387	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.008	-0.009	31.013	-0.077	-0.077	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.871	-0.951	33.863	-8.005	-8.005	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.065	-0.025	36.831	-0.171	-0.171	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.036	0.023	38.840	0.112	0.112	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.025	-0.023	40.369	0.012	0.012	0.000	0.000	0.000	0.000
100	A	102	SER	0	0.014	0.009	43.971	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.858	-0.928	45.500	-6.759	-6.759	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.028	0.008	42.888	-0.226	-0.226	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.031	0.017	41.304	-0.258	-0.258	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.841	-0.914	40.526	-7.693	-7.693	0.000	0.000	0.000	0.000
105	A	107	ASN	0	-0.013	-0.011	39.161	-0.369	-0.369	0.000	0.000	0.000	0.000
106	A	108	PHE	0	-0.010	-0.006	34.905	-0.269	-0.269	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.878	0.928	35.613	7.632	7.632	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.925	0.985	34.473	8.318	8.318	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.002	-0.001	32.796	-0.326	-0.326	0.000	0.000	0.000	0.000
110	A	112	MET	0	0.015	0.015	31.244	-0.569	-0.569	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.917	-0.967	29.844	-10.931	-10.931	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.040	-0.034	28.834	-0.406	-0.406	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.065	-0.046	26.737	-0.702	-0.702	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.006	-0.004	25.464	-0.548	-0.548	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.009	0.011	25.168	-0.599	-0.599	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.050	0.026	25.127	-0.440	-0.440	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.063	-0.038	18.708	-0.670	-0.670	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.015	0.000	20.529	-0.897	-0.897	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.025	0.023	20.985	-0.549	-0.549	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.000	-0.004	16.854	-0.604	-0.604	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.012	0.001	15.795	-1.198	-1.198	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.879	0.959	16.417	13.594	13.594	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.025	-0.032	16.362	-0.388	-0.388	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.003	-0.013	11.466	-0.889	-0.889	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.013	-0.026	12.327	-1.718	-1.718	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.861	-0.907	13.711	-16.883	-16.883	0.000	0.000	0.000	0.000
127	A	129	ILE	0	-0.004	0.008	10.340	-0.084	-0.084	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.027	-0.007	7.428	-0.612	-0.612	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.848	0.915	9.745	17.124	17.124	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.062	-0.019	12.328	0.148	0.148	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.044	-0.022	6.721	2.159	2.159	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.897	0.970	7.951	20.295	20.295	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.022	-0.020	2.576	-25.536	-23.750	0.398	-1.033	-1.151	-0.014
134	A	136	GLY	0	0.057	0.021	5.330	1.306	1.306	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.023	-0.034	6.235	2.675	2.675	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.006	-0.003	7.994	0.830	0.830	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.036	0.006	8.831	1.228	1.228	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.017	-0.010	13.769	0.311	0.311	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.010	0.013	17.555	0.114	0.114	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.009	0.008	20.078	0.613	0.613	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.032	0.006	23.411	0.413	0.413	0.000	0.000	0.000	0.000
142	A	151	ALA	0	-0.004	-0.024	42.740	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.796	-0.901	37.869	-8.493	-8.493	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.006	0.011	40.911	0.022	0.022	0.000	0.000	0.000	0.000
145	A	154	GLY	0	-0.023	-0.021	38.690	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	ILE	0	0.006	0.008	36.128	-0.277	-0.277	0.000	0.000	0.000	0.000
147	A	156	TYR	0	0.049	0.009	30.486	-0.452	-0.452	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.015	-0.015	32.739	-0.332	-0.332	0.000	0.000	0.000	0.000
149	A	158	SER	0	-0.002	0.007	32.289	-0.314	-0.314	0.000	0.000	0.000	0.000
150	A	159	THR	0	0.033	-0.001	29.338	-0.302	-0.302	0.000	0.000	0.000	0.000
151	A	160	LYS	1	0.914	0.970	27.358	10.971	10.971	0.000	0.000	0.000	0.000
152	A	161	PHE	0	0.007	-0.011	27.225	-0.497	-0.497	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.018	0.026	27.390	-0.382	-0.382	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.002	0.005	23.186	-0.434	-0.434	0.000	0.000	0.000	0.000
155	A	164	LEU	0	-0.015	-0.010	23.106	-0.689	-0.689	0.000	0.000	0.000	0.000
156	A	165	GLY	0	-0.005	0.001	23.461	-0.373	-0.373	0.000	0.000	0.000	0.000
157	A	166	LEU	0	-0.001	0.006	21.148	-0.242	-0.242	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.006	-0.001	19.162	-0.631	-0.631	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.818	-0.890	19.193	-13.583	-13.583	0.000	0.000	0.000	0.000
160	A	169	SER	0	-0.039	-0.027	20.899	-0.321	-0.321	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.053	0.022	16.891	-0.396	-0.396	0.000	0.000	0.000	0.000
162	A	171	TYR	0	-0.012	0.009	15.543	-1.124	-1.124	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.837	0.900	16.579	12.740	12.740	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.909	-0.950	18.443	-16.579	-16.579	0.000	0.000	0.000	0.000
165	A	174	LEU	0	-0.001	-0.022	13.247	-0.244	-0.244	0.000	0.000	0.000	0.000
166	A	175	ALA	0	0.066	0.061	13.178	-1.419	-1.419	0.000	0.000	0.000	0.000
167	A	176	PRO	0	-0.052	-0.027	13.033	-1.358	-1.358	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.106	-0.061	12.803	0.215	0.215	0.000	0.000	0.000	0.000
169	A	178	GLY	0	0.018	0.018	9.055	-1.567	-1.567	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.043	-0.013	7.844	-4.467	-4.467	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.856	0.931	6.252	40.558	40.558	0.000	0.000	0.000	0.000
172	A	181	VAL	0	0.005	-0.002	10.691	-0.621	-0.621	0.000	0.000	0.000	0.000
173	A	182	THR	0	-0.001	-0.002	13.405	0.109	0.109	0.000	0.000	0.000	0.000
174	A	183	THR	0	-0.039	-0.026	15.085	-0.548	-0.548	0.000	0.000	0.000	0.000
175	A	184	LEU	0	0.000	0.009	15.920	0.403	0.403	0.000	0.000	0.000	0.000
176	A	185	CYS	0	-0.027	-0.021	19.606	0.370	0.370	0.000	0.000	0.000	0.000
177	A	186	PRO	0	0.004	0.019	22.375	0.304	0.304	0.000	0.000	0.000	0.000
178	A	187	GLY	0	0.043	0.029	25.096	0.280	0.280	0.000	0.000	0.000	0.000
179	A	188	TRP	0	0.014	-0.020	27.769	-0.363	-0.363	0.000	0.000	0.000	0.000
180	A	189	VAL	0	0.010	0.000	24.166	-0.154	-0.154	0.000	0.000	0.000	0.000
181	A	190	ASN	0	-0.031	-0.032	27.501	0.466	0.466	0.000	0.000	0.000	0.000
182	A	191	THR	0	-0.004	-0.004	25.272	-0.309	-0.309	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.759	-0.906	28.307	-11.025	-11.025	0.000	0.000	0.000	0.000
184	A	193	MET	0	-0.058	-0.033	27.677	0.466	0.466	0.000	0.000	0.000	0.000
185	A	194	ALA	0	0.025	0.035	30.340	0.245	0.245	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.839	0.899	31.855	10.257	10.257	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.901	0.959	31.746	10.267	10.267	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.044	-0.017	33.495	0.209	0.209	0.000	0.000	0.000	0.000
189	A	198	GLY	0	-0.005	-0.001	35.384	0.151	0.151	0.000	0.000	0.000	0.000
190	A	199	THR	0	-0.042	-0.046	34.120	0.190	0.190	0.000	0.000	0.000	0.000
191	A	200	PRO	0	-0.008	0.004	36.476	0.123	0.123	0.000	0.000	0.000	0.000
192	A	201	PHE	0	-0.056	-0.024	35.172	0.117	0.117	0.000	0.000	0.000	0.000
193	A	202	LYS	1	0.887	0.933	36.615	8.072	8.072	0.000	0.000	0.000	0.000
194	A	203	ASP	-1	-0.779	-0.889	32.841	-9.931	-9.931	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.873	-0.954	31.920	-9.302	-9.302	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.849	-0.891	32.425	-8.488	-8.488	0.000	0.000	0.000	0.000
197	A	206	MET	0	-0.059	0.022	30.146	-0.100	-0.100	0.000	0.000	0.000	0.000
198	A	207	ILE	0	0.009	0.029	24.645	-0.103	-0.103	0.000	0.000	0.000	0.000
199	A	208	GLN	0	0.008	-0.004	25.266	0.096	0.096	0.000	0.000	0.000	0.000
200	A	209	PRO	0	0.009	-0.008	22.800	-0.501	-0.501	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.821	-0.923	20.339	-16.339	-16.339	0.000	0.000	0.000	0.000
202	A	211	ASP	-1	-0.844	-0.894	19.571	-14.104	-14.104	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.020	0.004	18.748	-0.766	-0.766	0.000	0.000	0.000	0.000
204	A	213	LEU	0	-0.030	0.003	14.607	-1.302	-1.302	0.000	0.000	0.000	0.000
205	A	214	ASN	0	-0.012	-0.029	14.892	-2.455	-2.455	0.000	0.000	0.000	0.000
206	A	215	THR	0	-0.007	-0.013	15.445	-0.633	-0.633	0.000	0.000	0.000	0.000
207	A	216	ILE	0	-0.025	-0.013	11.215	-1.050	-1.050	0.000	0.000	0.000	0.000
208	A	217	ARG	1	0.823	0.876	10.964	18.675	18.675	0.000	0.000	0.000	0.000
209	A	218	CYS	0	-0.018	-0.004	10.926	-1.425	-1.425	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.021	-0.013	11.137	-0.684	-0.684	0.000	0.000	0.000	0.000
211	A	220	LEU	0	-0.043	-0.019	5.728	-1.895	-1.895	0.000	0.000	0.000	0.000
212	A	221	ASN	0	-0.085	-0.043	6.449	-5.988	-5.988	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.038	0.010	8.481	2.086	2.086	0.000	0.000	0.000	0.000
214	A	223	SER	0	-0.003	-0.005	8.322	-2.307	-2.307	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.823	-0.922	5.462	-48.530	-48.530	0.000	0.000	0.000	0.000
216	A	225	ASN	0	-0.032	-0.020	8.531	-0.217	-0.217	0.000	0.000	0.000	0.000
217	A	226	VAL	0	-0.034	-0.001	11.634	2.071	2.071	0.000	0.000	0.000	0.000
218	A	227	CYS	0	-0.021	-0.005	12.087	-2.148	-2.148	0.000	0.000	0.000	0.000
219	A	228	ILE	0	0.041	0.018	14.337	1.415	1.415	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.876	0.955	15.737	13.132	13.132	0.000	0.000	0.000	0.000
221	A	230	ASP	-1	-0.916	-0.977	17.992	-14.614	-14.614	0.000	0.000	0.000	0.000
222	A	231	ILE	0	0.026	0.020	16.972	0.130	0.130	0.000	0.000	0.000	0.000
223	A	232	VAL	0	0.000	0.003	20.732	-0.051	-0.051	0.000	0.000	0.000	0.000
224	A	233	PHE	0	-0.032	-0.015	19.110	0.066	0.066	0.000	0.000	0.000	0.000
225	A	234	GLU	-1	-0.877	-0.947	25.263	-10.063	-10.063	0.000	0.000	0.000	0.000
226	A	235	MET	0	-0.029	0.000	29.029	-0.172	-0.172	0.000	0.000	0.000	0.000
227	A	236	LYS	1	0.984	0.978	31.237	9.346	9.346	0.000	0.000	0.000	0.000
228	A	237	LYS	1	0.867	0.914	33.738	8.781	8.781	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.087	0.045	33.735	0.091	0.091	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.002	0.017	31.888	0.174	0.174	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.092	-0.048	36.250	0.208	0.208	0.000	0.000	0.000	0.000
232	A	241	GLU	-1	-0.996	-0.994	38.809	-8.006	-8.006	0.000	0.000	0.000	0.000

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