FMO DATABASE

FMODB ID: 72R1K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2779474.895599
FMO2-HF: Nuclear repulsion	2689117.669187
FMO2-HF: Total energy	-90357.226413
FMO2-MP2: Total energy	-90616.481914

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.
-113.193	-110.633	-0.007	-0.954	-1.601	0.001

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 : 0.954 / q_NPA : 0.965

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	0.903	0.980	3.817	34.186	35.890	-0.010	-0.682	-1.013	0.003
4	A	6	GLY	0	0.030	0.013	5.389	6.067	6.148	-0.001	-0.002	-0.079	0.000
5	A	7	LEU	0	-0.043	-0.031	7.495	2.019	2.019	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.012	0.015	9.204	-2.800	-2.800	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.020	0.002	11.202	2.278	2.278	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.005	0.009	14.056	-0.428	-0.428	0.000	0.000	0.000	0.000
9	A	11	THR	0	0.027	0.016	16.748	1.057	1.057	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.013	-0.007	20.059	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.005	0.003	19.999	0.023	0.023	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.000	-0.010	21.888	0.055	0.055	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.042	-0.034	24.973	0.529	0.529	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.024	0.021	24.623	-0.495	-0.495	0.000	0.000	0.000	0.000
15	A	17	ILE	0	0.050	0.013	20.444	-0.241	-0.241	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.054	0.031	19.836	-0.717	-0.717	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.033	-0.009	19.622	-0.786	-0.786	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.030	0.015	19.982	-0.346	-0.346	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.015	0.001	14.994	-0.669	-0.669	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.014	0.007	15.696	-1.231	-1.231	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.024	0.009	15.887	-0.769	-0.769	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.019	-0.002	15.963	-0.296	-0.296	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.000	-0.012	10.437	-1.135	-1.135	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.008	0.004	11.655	-1.579	-1.579	0.000	0.000	0.000	0.000
25	A	27	THR	0	-0.063	-0.034	13.643	0.134	0.134	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.855	-0.896	9.878	-25.069	-25.069	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.027	-0.021	9.268	-2.487	-2.487	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.020	-0.009	4.881	0.677	0.677	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.956	1.000	9.624	23.873	23.873	0.000	0.000	0.000	0.000
30	A	32	VAL	0	-0.004	-0.009	12.328	-0.815	-0.815	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.002	0.009	14.290	1.324	1.324	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.009	-0.011	16.784	-0.093	-0.093	0.000	0.000	0.000	0.000
33	A	35	ILE	0	0.086	0.043	19.067	0.716	0.716	0.000	0.000	0.000	0.000
34	A	36	ALA	0	-0.043	-0.037	21.648	0.066	0.066	0.000	0.000	0.000	0.000
35	A	37	ARG	1	1.023	1.023	25.172	10.400	10.400	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.057	-0.022	28.724	0.220	0.220	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.969	0.957	28.064	10.300	10.300	0.000	0.000	0.000	0.000
38	A	40	GLN	0	0.022	0.007	28.476	-0.307	-0.307	0.000	0.000	0.000	0.000
39	A	41	ASN	0	-0.021	-0.016	28.825	0.031	0.031	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.029	0.027	23.069	-0.213	-0.213	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.791	-0.885	24.592	-11.309	-11.309	0.000	0.000	0.000	0.000
42	A	44	LYS	1	0.933	0.986	26.297	9.874	9.874	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.051	0.044	21.454	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	46	HIS	1	0.810	0.892	21.837	12.811	12.811	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.920	-0.974	22.848	-11.768	-11.768	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-1.006	-1.013	24.323	-11.889	-11.889	0.000	0.000	0.000	0.000
47	A	49	ILE	0	0.015	0.017	18.147	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	50	MET	0	-0.007	0.008	20.101	-0.412	-0.412	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.861	0.937	22.512	11.385	11.385	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.053	-0.008	21.033	0.368	0.368	0.000	0.000	0.000	0.000
51	A	53	ASN	0	0.016	-0.011	18.095	0.093	0.093	0.000	0.000	0.000	0.000
52	A	54	LYS	1	0.973	0.988	19.939	11.325	11.325	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.035	-0.021	18.060	0.101	0.101	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.009	0.034	14.547	-0.807	-0.807	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.035	-0.027	10.374	2.361	2.361	0.000	0.000	0.000	0.000
56	A	58	GLU	-1	-0.892	-0.963	15.256	-13.968	-13.968	0.000	0.000	0.000	0.000
57	A	59	PRO	0	-0.049	-0.019	17.144	-0.440	-0.440	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.038	0.024	16.143	0.941	0.941	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.019	-0.016	19.332	-0.262	-0.262	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.007	0.002	20.250	0.239	0.239	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.061	-0.048	23.178	0.058	0.058	0.000	0.000	0.000	0.000
62	A	64	LEU	0	0.025	0.012	22.788	0.201	0.201	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.836	-0.893	26.339	-10.665	-10.665	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.026	-0.030	22.509	0.022	0.022	0.000	0.000	0.000	0.000
65	A	67	THR	0	-0.024	-0.031	25.625	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.900	-0.939	28.311	-10.331	-10.331	0.000	0.000	0.000	0.000
67	A	69	CYS	0	0.005	-0.026	25.607	-0.408	-0.408	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.027	0.020	25.224	-0.531	-0.531	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.938	0.979	26.339	10.944	10.944	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.018	-0.020	22.529	-0.352	-0.352	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.845	-0.897	21.448	-14.900	-14.900	0.000	0.000	0.000	0.000
72	A	74	THR	0	0.009	-0.002	21.530	-0.434	-0.434	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.903	-0.946	22.606	-12.858	-12.858	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.027	-0.017	16.497	-0.719	-0.719	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.871	0.931	17.680	14.029	14.029	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.872	-0.921	18.807	-13.923	-13.923	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.076	-0.040	15.863	-0.275	-0.275	0.000	0.000	0.000	0.000
78	A	80	HIS	0	-0.042	-0.019	11.831	-0.240	-0.240	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.015	-0.009	15.250	-1.314	-1.314	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.878	0.947	17.413	14.647	14.647	0.000	0.000	0.000	0.000
81	A	83	TYR	0	-0.081	-0.067	13.873	0.517	0.517	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.017	0.027	11.529	-1.421	-1.421	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.003	0.004	7.435	0.782	0.782	0.000	0.000	0.000	0.000
84	A	86	VAL	0	-0.009	-0.006	9.170	-0.221	-0.221	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.815	-0.892	4.594	-60.050	-59.906	-0.001	-0.011	-0.132	0.000
86	A	88	ILE	0	-0.028	-0.022	6.201	-0.823	-0.823	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.009	0.010	8.822	2.035	2.035	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.013	-0.009	12.469	-0.297	-0.297	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.017	-0.025	14.899	1.187	1.187	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.045	0.010	18.337	0.214	0.214	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.055	-0.011	20.686	0.644	0.644	0.000	0.000	0.000	0.000
92	A	94	ALA	0	-0.001	-0.001	23.666	0.068	0.068	0.000	0.000	0.000	0.000
93	A	95	MET	0	0.009	0.013	26.805	0.086	0.086	0.000	0.000	0.000	0.000
94	A	96	PHE	0	-0.024	-0.005	28.927	0.361	0.361	0.000	0.000	0.000	0.000
95	A	97	MET	0	-0.005	-0.015	31.797	-0.071	-0.071	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.900	-0.964	34.477	-7.905	-7.905	0.000	0.000	0.000	0.000
97	A	99	GLY	0	-0.063	-0.021	37.678	-0.151	-0.151	0.000	0.000	0.000	0.000
98	A	100	SER	0	0.039	0.021	39.694	0.104	0.104	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.032	-0.022	41.170	0.025	0.025	0.000	0.000	0.000	0.000
100	A	102	SER	0	0.020	0.017	44.883	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.891	-0.939	46.434	-6.567	-6.567	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.020	-0.004	43.557	-0.216	-0.216	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.032	0.022	41.959	-0.237	-0.237	0.000	0.000	0.000	0.000
104	A	106	ASP	-1	-0.876	-0.951	41.228	-7.490	-7.490	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.001	-0.013	40.014	-0.314	-0.314	0.000	0.000	0.000	0.000
106	A	108	PHE	0	-0.020	-0.009	35.496	-0.269	-0.269	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.937	0.979	36.290	7.503	7.503	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.929	0.984	35.286	8.126	8.126	0.000	0.000	0.000	0.000
109	A	111	ILE	0	0.012	0.005	33.368	-0.303	-0.303	0.000	0.000	0.000	0.000
110	A	112	MET	0	0.006	0.016	31.857	-0.547	-0.547	0.000	0.000	0.000	0.000
111	A	113	GLU	-1	-0.936	-0.973	30.601	-10.473	-10.473	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.026	-0.026	29.765	-0.357	-0.357	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.060	-0.047	27.522	-0.689	-0.689	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.003	0.000	26.158	-0.517	-0.517	0.000	0.000	0.000	0.000
115	A	117	ILE	0	-0.006	0.011	25.884	-0.530	-0.530	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.062	0.031	26.111	-0.390	-0.390	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.078	-0.034	19.933	-0.645	-0.645	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.014	-0.008	21.378	-0.787	-0.787	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.022	0.020	21.854	-0.484	-0.484	0.000	0.000	0.000	0.000
120	A	122	ILE	0	0.001	-0.001	17.855	-0.485	-0.485	0.000	0.000	0.000	0.000
121	A	123	LEU	0	0.010	0.001	16.770	-1.025	-1.025	0.000	0.000	0.000	0.000
122	A	124	LYS	1	0.924	0.989	17.291	12.541	12.541	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.015	-0.031	17.754	-0.333	-0.333	0.000	0.000	0.000	0.000
124	A	126	VAL	0	0.007	-0.007	12.642	-0.696	-0.696	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.026	-0.031	13.410	-1.398	-1.398	0.000	0.000	0.000	0.000
126	A	128	GLU	-1	-0.922	-0.965	14.449	-16.028	-16.028	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.006	0.015	11.747	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	130	MET	0	-0.034	-0.010	8.466	-0.693	-0.693	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.926	0.961	10.616	16.138	16.138	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.063	-0.016	13.301	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.014	-0.007	7.957	2.340	2.340	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.898	0.971	9.092	19.780	19.780	0.000	0.000	0.000	0.000
133	A	135	ASN	0	-0.019	-0.024	3.363	-8.139	-7.609	0.006	-0.241	-0.295	-0.002
134	A	136	GLY	0	0.062	0.029	5.893	2.646	2.646	0.000	0.000	0.000	0.000
135	A	137	TYR	0	-0.039	-0.041	6.602	0.498	0.498	0.000	0.000	0.000	0.000
136	A	138	ILE	0	0.002	0.004	8.288	1.200	1.200	0.000	0.000	0.000	0.000
137	A	139	PHE	0	0.030	0.002	9.271	0.860	0.860	0.000	0.000	0.000	0.000
138	A	140	ASN	0	-0.006	0.005	14.185	0.745	0.745	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.013	0.015	17.971	-0.043	-0.043	0.000	0.000	0.000	0.000
140	A	142	ALA	0	0.000	0.005	20.492	0.617	0.617	0.000	0.000	0.000	0.000
141	A	143	SER	0	0.015	-0.003	23.782	0.062	0.062	0.000	0.000	0.000	0.000
142	A	151	ALA	0	0.008	-0.019	43.128	-0.058	-0.058	0.000	0.000	0.000	0.000
143	A	152	ASP	-1	-0.791	-0.901	38.289	-8.341	-8.341	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.010	0.011	41.312	0.027	0.027	0.000	0.000	0.000	0.000
145	A	154	GLY	0	-0.025	-0.022	39.027	0.003	0.003	0.000	0.000	0.000	0.000
146	A	155	ILE	0	-0.003	0.004	36.543	-0.274	-0.274	0.000	0.000	0.000	0.000
147	A	156	TYR	0	0.048	0.006	30.851	-0.365	-0.365	0.000	0.000	0.000	0.000
148	A	157	GLY	0	-0.019	-0.017	33.111	-0.320	-0.320	0.000	0.000	0.000	0.000
149	A	158	SER	0	0.015	0.013	32.604	-0.400	-0.400	0.000	0.000	0.000	0.000
150	A	159	THR	0	0.034	0.008	29.706	-0.271	-0.271	0.000	0.000	0.000	0.000
151	A	160	LYS	1	0.937	0.980	27.639	10.946	10.946	0.000	0.000	0.000	0.000
152	A	161	PHE	0	0.001	-0.016	27.545	-0.484	-0.484	0.000	0.000	0.000	0.000
153	A	162	ALA	0	0.027	0.030	27.641	-0.373	-0.373	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.002	0.001	23.693	-0.396	-0.396	0.000	0.000	0.000	0.000
155	A	164	LEU	0	-0.014	-0.009	23.381	-0.628	-0.628	0.000	0.000	0.000	0.000
156	A	165	GLY	0	0.002	0.004	23.658	-0.386	-0.386	0.000	0.000	0.000	0.000
157	A	166	LEU	0	-0.008	-0.002	21.660	-0.239	-0.239	0.000	0.000	0.000	0.000
158	A	167	ALA	0	0.001	-0.003	19.417	-0.599	-0.599	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.916	-0.964	19.326	-13.788	-13.788	0.000	0.000	0.000	0.000
160	A	169	SER	0	-0.053	-0.029	20.940	-0.348	-0.348	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.077	0.035	16.969	-0.435	-0.435	0.000	0.000	0.000	0.000
162	A	171	TYR	0	-0.021	0.003	15.496	-1.177	-1.177	0.000	0.000	0.000	0.000
163	A	172	ARG	1	0.921	0.947	16.515	12.693	12.693	0.000	0.000	0.000	0.000
164	A	173	GLU	-1	-0.958	-0.988	18.470	-15.009	-15.009	0.000	0.000	0.000	0.000
165	A	174	LEU	0	-0.038	-0.027	13.413	-0.177	-0.177	0.000	0.000	0.000	0.000
166	A	175	ALA	0	0.056	0.054	13.197	-1.389	-1.389	0.000	0.000	0.000	0.000
167	A	176	PRO	0	-0.057	-0.029	12.825	-1.534	-1.534	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.101	-0.061	13.207	0.262	0.262	0.000	0.000	0.000	0.000
169	A	178	GLY	0	0.020	0.018	9.215	-1.187	-1.187	0.000	0.000	0.000	0.000
170	A	179	ILE	0	-0.030	0.000	8.004	-4.142	-4.142	0.000	0.000	0.000	0.000
171	A	180	ARG	1	0.914	0.967	5.372	44.355	44.355	0.000	0.000	0.000	0.000
172	A	181	VAL	0	0.004	0.001	10.719	-0.292	-0.292	0.000	0.000	0.000	0.000
173	A	182	THR	0	-0.004	-0.011	13.570	-0.152	-0.152	0.000	0.000	0.000	0.000
174	A	183	THR	0	-0.044	-0.036	15.119	-0.410	-0.410	0.000	0.000	0.000	0.000
175	A	184	LEU	0	-0.005	0.005	15.867	0.286	0.286	0.000	0.000	0.000	0.000
176	A	185	CYS	0	-0.036	-0.025	19.600	0.433	0.433	0.000	0.000	0.000	0.000
177	A	186	PRO	0	0.012	0.021	22.554	0.237	0.237	0.000	0.000	0.000	0.000
178	A	187	GLY	0	0.026	0.022	25.029	0.302	0.302	0.000	0.000	0.000	0.000
179	A	188	TRP	0	0.022	-0.013	27.805	-0.335	-0.335	0.000	0.000	0.000	0.000
180	A	189	VAL	0	0.007	-0.001	24.305	-0.166	-0.166	0.000	0.000	0.000	0.000
181	A	190	ASN	0	-0.037	-0.052	27.546	0.543	0.543	0.000	0.000	0.000	0.000
182	A	191	THR	0	0.014	0.002	25.651	-0.279	-0.279	0.000	0.000	0.000	0.000
183	A	192	ASP	-1	-0.783	-0.906	28.739	-10.802	-10.802	0.000	0.000	0.000	0.000
184	A	193	MET	0	-0.051	-0.035	28.794	0.516	0.516	0.000	0.000	0.000	0.000
185	A	194	ALA	0	0.010	0.027	30.695	0.219	0.219	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.886	0.932	32.182	9.976	9.976	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.904	0.963	33.416	9.831	9.831	0.000	0.000	0.000	0.000
188	A	197	ALA	0	-0.041	-0.015	33.983	0.214	0.214	0.000	0.000	0.000	0.000
189	A	198	GLY	0	-0.007	-0.004	35.850	0.143	0.143	0.000	0.000	0.000	0.000
190	A	199	THR	0	-0.039	-0.042	34.445	0.180	0.180	0.000	0.000	0.000	0.000
191	A	200	PRO	0	-0.014	-0.001	36.662	0.125	0.125	0.000	0.000	0.000	0.000
192	A	201	PHE	0	-0.043	-0.019	35.058	0.092	0.092	0.000	0.000	0.000	0.000
193	A	202	LYS	1	0.943	0.969	36.593	8.048	8.048	0.000	0.000	0.000	0.000
194	A	203	ASP	-1	-0.797	-0.913	32.473	-9.665	-9.665	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.929	-0.981	31.724	-9.351	-9.351	0.000	0.000	0.000	0.000
196	A	205	GLU	-1	-0.955	-0.974	32.032	-8.661	-8.661	0.000	0.000	0.000	0.000
197	A	206	MET	0	-0.063	0.019	30.096	-0.105	-0.105	0.000	0.000	0.000	0.000
198	A	207	ILE	0	0.011	0.025	24.337	-0.127	-0.127	0.000	0.000	0.000	0.000
199	A	208	GLN	0	0.041	0.036	24.835	0.095	0.095	0.000	0.000	0.000	0.000
200	A	209	PRO	0	0.011	-0.003	22.825	-0.529	-0.529	0.000	0.000	0.000	0.000
201	A	210	ASP	-1	-0.838	-0.936	20.158	-15.907	-15.907	0.000	0.000	0.000	0.000
202	A	211	ASP	-1	-0.895	-0.924	19.209	-14.475	-14.475	0.000	0.000	0.000	0.000
203	A	212	LEU	0	-0.021	-0.004	18.653	-0.835	-0.835	0.000	0.000	0.000	0.000
204	A	213	LEU	0	-0.025	0.007	14.588	-1.304	-1.304	0.000	0.000	0.000	0.000
205	A	214	ASN	0	0.028	-0.008	14.597	-2.705	-2.705	0.000	0.000	0.000	0.000
206	A	215	THR	0	-0.018	-0.006	14.745	-0.854	-0.854	0.000	0.000	0.000	0.000
207	A	216	ILE	0	-0.009	-0.006	11.131	-1.232	-1.232	0.000	0.000	0.000	0.000
208	A	217	ARG	1	0.825	0.883	10.428	18.804	18.804	0.000	0.000	0.000	0.000
209	A	218	CYS	0	-0.052	-0.022	10.049	-2.280	-2.280	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.002	-0.007	10.488	-1.179	-1.179	0.000	0.000	0.000	0.000
211	A	220	LEU	0	-0.062	-0.029	5.799	-2.483	-2.483	0.000	0.000	0.000	0.000
212	A	221	ASN	0	-0.050	-0.016	5.415	-10.971	-10.971	0.000	0.000	0.000	0.000
213	A	222	LEU	0	-0.035	0.008	7.740	2.159	2.159	0.000	0.000	0.000	0.000
214	A	223	SER	0	-0.022	-0.012	7.427	-3.266	-3.266	0.000	0.000	0.000	0.000
215	A	224	GLU	-1	-0.890	-0.968	4.408	-57.644	-57.543	-0.001	-0.018	-0.082	0.000
216	A	225	ASN	0	-0.028	-0.020	7.425	-0.075	-0.075	0.000	0.000	0.000	0.000
217	A	226	VAL	0	-0.038	0.002	10.538	2.531	2.531	0.000	0.000	0.000	0.000
218	A	227	CYS	0	-0.016	-0.010	11.245	-2.271	-2.271	0.000	0.000	0.000	0.000
219	A	228	ILE	0	0.039	0.022	13.687	1.475	1.475	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.907	0.986	15.393	13.359	13.359	0.000	0.000	0.000	0.000
221	A	230	ASP	-1	-0.936	-0.979	17.758	-14.685	-14.685	0.000	0.000	0.000	0.000
222	A	231	ILE	0	0.046	0.030	16.599	0.031	0.031	0.000	0.000	0.000	0.000
223	A	232	VAL	0	-0.014	-0.004	20.318	0.018	0.018	0.000	0.000	0.000	0.000
224	A	233	PHE	0	-0.020	-0.006	18.870	0.036	0.036	0.000	0.000	0.000	0.000
225	A	234	GLU	-1	-0.862	-0.949	24.883	-10.084	-10.084	0.000	0.000	0.000	0.000
226	A	235	MET	0	-0.024	0.003	28.627	-0.174	-0.174	0.000	0.000	0.000	0.000
227	A	236	LYS	1	0.974	0.979	30.841	9.438	9.438	0.000	0.000	0.000	0.000
228	A	237	LYS	1	0.962	0.970	33.178	9.171	9.171	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.075	0.038	33.365	0.114	0.114	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.010	0.015	31.456	0.177	0.177	0.000	0.000	0.000	0.000
231	A	240	ILE	0	-0.121	-0.067	35.752	0.178	0.178	0.000	0.000	0.000	0.000
232	A	241	GLU	-1	-0.996	-0.981	38.383	-7.815	-7.815	0.000	0.000	0.000	0.000

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