FMO DATABASE

FMODB ID: 5JQVZ

Calculation Name: 2B4W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B4W

Chain ID: A

ChEMBL ID:

UniProt ID: Q4QH86

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:

Apendix: None

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	302
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4579324.707991
FMO2-HF: Nuclear repulsion	4461853.183248
FMO2-HF: Total energy	-117471.524743
FMO2-MP2: Total energy	-117815.205492

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:LYS)

Summations of interaction energy for fragment #1(A:2: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.
13.475	24.515	7.655	-5.996	-12.698	-0.058

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.976 / q_NPA : 0.987

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	VAL	0	-0.008	-0.009	2.535	-0.920	2.145	1.136	-1.286	-2.915	-0.004
4	A	5	LYS	1	0.793	0.892	2.569	33.574	35.026	0.450	-0.495	-1.406	-0.002
5	A	6	ALA	0	0.007	0.012	3.978	4.667	4.929	0.002	-0.059	-0.205	0.000
6	A	7	ALA	0	0.019	0.008	6.419	3.180	3.180	0.000	0.000	0.000	0.000
7	A	8	PHE	0	0.022	0.007	6.980	2.573	2.573	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.738	-0.835	7.545	-21.651	-21.651	0.000	0.000	0.000	0.000
9	A	10	ALA	0	-0.007	0.006	9.855	1.856	1.856	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.086	-0.054	11.662	2.161	2.161	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.801	0.922	11.835	20.239	20.239	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.893	0.933	13.564	18.076	18.076	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.000	0.000	16.023	-0.181	-0.181	0.000	0.000	0.000	0.000
14	A	15	TYR	0	-0.071	-0.064	18.777	0.680	0.680	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.764	-0.861	21.946	-10.654	-10.654	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.042	-0.049	18.923	-0.519	-0.519	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.001	0.010	21.608	0.506	0.506	0.000	0.000	0.000	0.000
18	A	19	LEU	0	0.013	-0.013	20.458	-0.696	-0.696	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.064	-0.021	23.613	0.399	0.399	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.026	-0.016	26.161	0.116	0.116	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.032	-0.001	26.102	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.871	0.921	31.537	8.727	8.727	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.038	0.026	35.207	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.048	-0.038	31.642	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.854	-0.931	33.408	-8.733	-8.733	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.001	0.001	33.411	0.213	0.213	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.111	-0.054	30.449	-0.105	-0.105	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.786	-0.861	25.114	-11.629	-11.629	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.010	-0.019	26.275	0.171	0.171	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.088	-0.043	20.434	-0.458	-0.458	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.028	-0.051	18.876	-0.085	-0.085	0.000	0.000	0.000	0.000
32	A	33	CYS	0	-0.058	-0.007	20.969	0.480	0.480	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.020	-0.012	22.013	-0.467	-0.467	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.027	-0.011	22.431	-0.124	-0.124	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.005	0.012	23.745	0.421	0.421	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.037	-0.014	26.998	-0.180	-0.180	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.002	-0.021	30.001	0.249	0.249	0.000	0.000	0.000	0.000
38	A	39	TYR	0	0.025	-0.024	33.745	0.062	0.062	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.876	0.922	36.948	7.669	7.669	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.015	0.006	39.670	0.144	0.144	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.817	0.902	37.210	7.841	7.841	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.004	-0.020	30.691	-0.072	-0.072	0.000	0.000	0.000	0.000
43	A	44	HIS	0	-0.054	-0.023	31.901	0.322	0.322	0.000	0.000	0.000	0.000
44	A	45	ILE	0	-0.016	-0.005	24.888	-0.366	-0.366	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.035	0.018	27.848	0.283	0.283	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.067	0.013	26.204	-0.554	-0.554	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.751	0.860	22.183	13.570	13.570	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.008	0.005	26.579	-0.113	-0.113	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.757	-0.852	25.110	-11.986	-11.986	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.884	0.930	28.295	9.291	9.291	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.846	0.897	24.115	11.487	11.487	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.823	-0.896	25.571	-10.111	-10.111	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.025	-0.006	27.757	0.182	0.182	0.000	0.000	0.000	0.000
54	A	55	TRP	0	0.058	0.018	19.154	-0.460	-0.460	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.032	-0.012	25.305	0.355	0.355	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.013	-0.012	26.835	0.421	0.421	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.042	-0.025	26.650	0.033	0.033	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.011	0.013	29.039	0.184	0.184	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.025	-0.010	27.756	-0.396	-0.396	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.881	0.938	30.452	9.183	9.183	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.021	0.020	31.118	-0.408	-0.408	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.037	-0.017	29.954	0.195	0.195	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.755	-0.862	33.153	-8.145	-8.145	0.000	0.000	0.000	0.000
64	A	65	GLU	-1	-0.926	-0.951	31.582	-9.840	-9.840	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.056	-0.049	34.152	0.197	0.197	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.018	0.008	34.742	0.284	0.284	0.000	0.000	0.000	0.000
67	A	68	LYS	1	0.840	0.918	28.262	10.319	10.319	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.745	-0.855	26.875	-11.330	-11.330	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.801	-0.843	29.272	-8.749	-8.749	0.000	0.000	0.000	0.000
70	A	71	PHE	0	0.034	0.004	28.831	0.078	0.078	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.011	-0.008	32.425	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.046	-0.025	34.539	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	74	VAL	0	0.013	0.002	35.645	0.256	0.256	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.006	0.001	38.166	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.951	-0.987	40.714	-7.132	-7.132	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.006	0.033	37.264	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.053	-0.042	35.043	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	79	TRP	0	0.033	0.014	31.908	0.013	0.013	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.869	-0.936	31.865	-9.385	-9.385	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.076	-0.030	27.887	-0.037	-0.037	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.814	-0.896	23.450	-13.376	-13.376	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.806	-0.893	20.695	-14.654	-14.654	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.024	0.021	22.807	-0.225	-0.225	0.000	0.000	0.000	0.000
84	A	85	TYR	0	-0.078	-0.036	22.393	-0.679	-0.679	0.000	0.000	0.000	0.000
85	A	86	ILE	0	0.008	0.004	24.398	0.515	0.515	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.008	0.012	24.986	-0.602	-0.602	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.810	0.911	27.222	10.017	10.017	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.039	-0.019	27.906	-0.311	-0.311	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.008	0.002	31.856	0.208	0.208	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.049	-0.027	34.669	0.112	0.112	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.781	-0.862	34.358	-8.727	-8.727	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.015	-0.006	30.540	-0.327	-0.327	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.049	-0.016	28.765	0.155	0.155	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.047	0.005	28.572	-0.378	-0.378	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.030	-0.005	27.074	0.195	0.195	0.000	0.000	0.000	0.000
96	A	97	GLY	0	0.078	0.046	24.995	-0.170	-0.170	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.063	-0.028	23.101	0.035	0.035	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.915	0.964	25.612	9.688	9.688	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.013	-0.013	26.090	0.069	0.069	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.864	0.948	28.598	10.149	10.149	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.921	0.943	29.831	10.190	10.190	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.013	0.014	32.564	0.483	0.483	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.068	0.034	34.175	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	105	ASN	0	-0.013	-0.023	30.300	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.037	0.026	29.672	-0.379	-0.379	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.066	-0.036	25.639	-0.080	-0.080	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.023	0.013	29.788	0.019	0.019	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.012	-0.019	27.277	-0.170	-0.170	0.000	0.000	0.000	0.000
109	A	110	TYR	0	0.026	0.010	20.536	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	111	TYR	0	0.033	0.017	25.834	-0.084	-0.084	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.021	0.034	24.635	0.105	0.105	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.008	-0.023	25.374	0.258	0.258	0.000	0.000	0.000	0.000
113	A	114	PHE	0	-0.008	-0.002	24.368	-0.392	-0.392	0.000	0.000	0.000	0.000
114	A	115	TYR	0	0.019	-0.012	30.031	0.438	0.438	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.778	0.874	32.110	8.500	8.500	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.087	0.051	34.684	0.255	0.255	0.000	0.000	0.000	0.000
117	A	118	THR	0	0.012	0.018	36.531	-0.136	-0.136	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.025	-0.009	34.087	0.027	0.027	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.799	-0.883	35.722	-8.097	-8.097	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-1.008	-0.996	38.466	-7.287	-7.287	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.040	-0.013	32.972	-0.120	-0.120	0.000	0.000	0.000	0.000
122	A	123	THR	0	0.027	0.012	36.669	0.086	0.086	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.045	-0.035	32.411	-0.316	-0.316	0.000	0.000	0.000	0.000
124	A	125	PHE	0	-0.028	-0.014	31.332	0.224	0.224	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.020	-0.016	30.222	0.027	0.027	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.899	0.948	29.161	9.973	9.973	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.062	0.031	25.677	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.030	-0.018	24.047	0.527	0.527	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.013	-0.004	25.900	-0.125	-0.125	0.000	0.000	0.000	0.000
130	A	131	CYS	0	-0.069	-0.037	22.893	-0.171	-0.171	0.000	0.000	0.000	0.000
131	A	132	MET	0	-0.011	0.026	20.010	-0.688	-0.688	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.857	0.904	18.985	15.699	15.699	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.764	-0.877	15.216	-19.980	-19.980	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.020	0.009	17.860	-0.541	-0.541	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.856	0.925	19.018	15.515	15.515	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.016	0.007	21.509	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.015	0.004	22.697	-0.166	-0.166	0.000	0.000	0.000	0.000
138	A	139	GLN	0	0.022	0.001	25.631	0.094	0.094	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.022	-0.014	24.543	-0.486	-0.486	0.000	0.000	0.000	0.000
140	A	141	GLN	0	0.009	-0.008	27.984	0.240	0.240	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.824	-0.894	29.908	-10.264	-10.264	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.002	0.012	31.694	0.319	0.319	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.869	0.941	29.931	10.448	10.448	0.000	0.000	0.000	0.000
144	A	145	LEU	0	0.007	0.004	27.375	-0.225	-0.225	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.000	0.005	24.355	-0.097	-0.097	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.009	-0.010	23.403	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	148	PHE	0	0.023	0.001	16.920	-0.443	-0.443	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.013	-0.002	18.915	0.265	0.265	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.783	0.861	13.521	18.714	18.714	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.018	0.031	16.526	0.374	0.374	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.919	0.939	12.680	19.872	19.872	0.000	0.000	0.000	0.000
152	A	153	VAL	0	0.031	0.019	16.102	0.558	0.558	0.000	0.000	0.000	0.000
153	A	154	GLY	0	0.057	0.028	15.922	0.764	0.764	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.804	0.870	10.702	24.263	24.263	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.862	0.934	11.023	22.863	22.863	0.000	0.000	0.000	0.000
156	A	157	ALA	0	0.044	0.020	10.468	-1.994	-1.994	0.000	0.000	0.000	0.000
157	A	158	SER	0	-0.028	-0.030	12.132	-1.107	-1.107	0.000	0.000	0.000	0.000
158	A	159	ILE	0	0.028	0.028	10.990	0.777	0.777	0.000	0.000	0.000	0.000
159	A	160	GLY	0	0.006	0.016	14.239	-0.387	-0.387	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.018	-0.015	17.616	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.005	0.009	19.946	0.121	0.121	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.001	0.009	23.660	-0.132	-0.132	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.030	-0.005	26.524	0.149	0.149	0.000	0.000	0.000	0.000
164	A	165	ASN	0	-0.041	-0.061	29.788	-0.148	-0.148	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.012	-0.041	33.006	0.075	0.075	0.000	0.000	0.000	0.000
166	A	167	ILE	0	0.005	-0.004	29.810	-0.265	-0.265	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.802	-0.874	32.287	-8.888	-8.888	0.000	0.000	0.000	0.000
168	A	169	GLU	-1	-0.803	-0.870	32.497	-9.450	-9.450	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.040	-0.007	26.586	-0.291	-0.291	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.089	0.052	29.819	0.295	0.295	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.037	-0.018	27.783	-0.418	-0.418	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.867	-0.943	27.200	-10.622	-10.622	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.012	-0.011	27.967	-0.267	-0.267	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.013	0.005	23.026	-0.569	-0.569	0.000	0.000	0.000	0.000
175	A	176	ALA	0	-0.062	-0.044	23.058	-0.701	-0.701	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.913	0.963	23.416	10.308	10.308	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.004	0.023	21.792	0.067	0.067	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.009	0.011	20.824	-0.683	-0.683	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.019	0.001	15.415	-0.361	-0.361	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.011	0.001	13.880	0.828	0.828	0.000	0.000	0.000	0.000
181	A	182	ASP	-1	-0.941	-0.957	10.219	-29.304	-29.304	0.000	0.000	0.000	0.000
182	A	183	ILE	0	-0.008	-0.006	8.433	-1.082	-1.082	0.000	0.000	0.000	0.000
183	A	184	LEU	0	-0.050	-0.032	6.519	-4.961	-4.961	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.005	-0.016	6.818	-0.946	-0.946	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.796	-0.850	6.440	-31.247	-31.247	0.000	0.000	0.000	0.000
186	A	187	ASN	0	-0.003	0.000	6.651	-0.361	-0.361	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.030	0.023	4.357	0.660	0.741	-0.001	-0.010	-0.070	0.000
188	A	189	TRP	0	0.001	-0.023	6.487	3.889	3.889	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.046	0.007	7.620	-3.910	-3.910	0.000	0.000	0.000	0.000
190	A	191	GLY	0	-0.024	-0.007	9.807	2.375	2.375	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.009	0.010	12.389	-1.387	-1.387	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.052	-0.039	14.792	-0.248	-0.248	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.023	0.013	17.206	0.986	0.986	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.017	-0.003	18.122	-0.979	-0.979	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.024	-0.005	19.662	0.533	0.533	0.000	0.000	0.000	0.000
196	A	197	LEU	0	0.040	0.032	22.004	-0.545	-0.545	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.028	-0.016	20.028	0.002	0.002	0.000	0.000	0.000	0.000
198	A	199	SER	0	0.013	-0.021	24.664	0.123	0.123	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.070	-0.051	23.174	0.334	0.334	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.028	0.015	25.550	-0.064	-0.064	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.807	0.901	20.290	13.795	13.795	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.044	0.009	19.252	0.468	0.468	0.000	0.000	0.000	0.000
203	A	204	GLY	0	0.027	0.023	17.876	-1.041	-1.041	0.000	0.000	0.000	0.000
204	A	205	CYS	0	-0.063	-0.026	14.605	0.931	0.931	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.038	0.012	14.436	-1.348	-1.348	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.054	0.018	12.796	1.155	1.155	0.000	0.000	0.000	0.000
207	A	208	HIS	1	0.778	0.892	10.122	24.279	24.279	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.000	0.004	2.523	-15.680	-13.539	3.158	-1.774	-3.525	-0.027
209	A	210	SER	0	-0.009	-0.005	6.591	1.663	1.663	0.000	0.000	0.000	0.000
210	A	211	TYR	0	-0.004	-0.010	2.778	-12.843	-9.017	2.908	-2.340	-4.394	-0.025
211	A	212	GLU	-1	-0.792	-0.865	6.302	-21.451	-21.451	0.000	0.000	0.000	0.000
212	A	221	GLN	0	-0.005	-0.001	9.141	0.738	0.738	0.000	0.000	0.000	0.000
213	A	222	SER	0	-0.006	-0.042	8.767	-2.345	-2.345	0.000	0.000	0.000	0.000
214	A	223	VAL	0	-0.063	-0.010	5.489	0.776	0.776	0.000	0.000	0.000	0.000
215	A	224	TYR	0	-0.005	-0.008	7.421	-2.700	-2.700	0.000	0.000	0.000	0.000
216	A	225	VAL	0	-0.002	-0.001	5.221	1.049	1.049	0.000	0.000	0.000	0.000
217	A	226	ASN	0	0.029	0.018	8.469	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	227	TYR	0	-0.008	-0.018	5.847	-3.604	-3.604	0.000	0.000	0.000	0.000
219	A	228	ALA	0	0.024	0.011	9.747	2.532	2.532	0.000	0.000	0.000	0.000
220	A	229	PHE	0	0.003	-0.007	10.757	-2.435	-2.435	0.000	0.000	0.000	0.000
221	A	230	VAL	0	-0.016	0.004	12.797	1.674	1.674	0.000	0.000	0.000	0.000
222	A	231	LEU	0	0.024	0.023	14.887	-1.202	-1.202	0.000	0.000	0.000	0.000
223	A	232	ASP	-1	-0.783	-0.863	17.062	-12.938	-12.938	0.000	0.000	0.000	0.000
224	A	233	PRO	0	-0.025	-0.011	20.077	-0.250	-0.250	0.000	0.000	0.000	0.000
225	A	234	GLN	0	0.021	0.011	21.960	0.365	0.365	0.000	0.000	0.000	0.000
226	A	235	SER	0	-0.034	-0.050	21.121	-0.169	-0.169	0.000	0.000	0.000	0.000
227	A	236	ARG	1	0.793	0.879	18.292	15.412	15.412	0.000	0.000	0.000	0.000
228	A	237	ALA	0	0.027	0.028	16.300	-1.148	-1.148	0.000	0.000	0.000	0.000
229	A	238	ILE	0	0.002	0.000	10.664	0.346	0.346	0.000	0.000	0.000	0.000
230	A	239	THR	0	0.002	-0.022	13.092	-0.496	-0.496	0.000	0.000	0.000	0.000
231	A	240	GLY	0	0.013	0.002	13.150	-0.257	-0.257	0.000	0.000	0.000	0.000
232	A	241	ALA	0	0.012	0.000	8.134	0.872	0.872	0.000	0.000	0.000	0.000
233	A	242	LYS	1	0.787	0.895	8.194	22.829	22.829	0.000	0.000	0.000	0.000
234	A	243	ILE	0	-0.017	0.002	3.673	-0.801	-0.588	0.002	-0.032	-0.183	0.000
235	A	244	ILE	0	-0.048	-0.032	8.056	1.697	1.697	0.000	0.000	0.000	0.000
236	A	245	GLY	0	0.070	0.024	10.455	2.042	2.042	0.000	0.000	0.000	0.000
237	A	246	THR	0	-0.036	-0.048	7.582	-2.067	-2.067	0.000	0.000	0.000	0.000
238	A	247	LYS	1	0.926	0.963	10.406	17.593	17.593	0.000	0.000	0.000	0.000
239	A	248	SER	0	-0.037	-0.046	11.176	1.244	1.244	0.000	0.000	0.000	0.000
240	A	249	CYS	0	-0.073	-0.009	12.095	0.258	0.258	0.000	0.000	0.000	0.000
241	A	250	TYR	0	0.022	0.028	14.133	1.110	1.110	0.000	0.000	0.000	0.000
242	A	251	PRO	0	0.023	0.020	17.823	-0.100	-0.100	0.000	0.000	0.000	0.000
243	A	252	PRO	0	0.007	0.013	19.541	-0.452	-0.452	0.000	0.000	0.000	0.000
244	A	253	CYS	0	-0.001	-0.005	19.955	0.227	0.227	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.878	-0.927	19.589	-13.476	-13.476	0.000	0.000	0.000	0.000
246	A	255	PRO	0	-0.016	0.015	16.940	0.115	0.115	0.000	0.000	0.000	0.000
247	A	256	LYS	1	0.812	0.915	19.228	12.877	12.877	0.000	0.000	0.000	0.000
248	A	257	VAL	0	0.012	-0.005	17.799	0.549	0.549	0.000	0.000	0.000	0.000
249	A	258	PRO	0	0.043	0.013	17.184	-0.764	-0.764	0.000	0.000	0.000	0.000
250	A	259	LEU	0	-0.029	-0.013	13.719	-0.658	-0.658	0.000	0.000	0.000	0.000
251	A	260	LEU	0	0.036	0.006	13.192	-1.334	-1.334	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.004	0.005	13.616	0.117	0.117	0.000	0.000	0.000	0.000
253	A	262	ASP	-1	-0.822	-0.918	7.670	-26.916	-26.916	0.000	0.000	0.000	0.000
254	A	263	CYS	0	-0.040	-0.003	9.804	-2.744	-2.744	0.000	0.000	0.000	0.000
255	A	264	VAL	0	-0.037	-0.011	11.043	1.521	1.521	0.000	0.000	0.000	0.000
256	A	265	PHE	0	-0.017	-0.011	12.215	-2.140	-2.140	0.000	0.000	0.000	0.000
257	A	266	ALA	0	-0.016	-0.011	14.065	1.013	1.013	0.000	0.000	0.000	0.000
258	A	267	SER	0	-0.037	-0.040	15.757	-0.237	-0.237	0.000	0.000	0.000	0.000
259	A	268	GLY	0	-0.011	-0.015	18.985	0.339	0.339	0.000	0.000	0.000	0.000
260	A	269	ILE	0	-0.044	-0.021	18.277	-0.260	-0.260	0.000	0.000	0.000	0.000
261	A	270	VAL	0	0.051	0.032	20.977	0.385	0.385	0.000	0.000	0.000	0.000
262	A	271	MET	0	-0.029	-0.006	24.193	-0.515	-0.515	0.000	0.000	0.000	0.000
263	A	272	ARG	1	0.762	0.842	24.890	12.077	12.077	0.000	0.000	0.000	0.000
264	A	273	SER	0	0.030	0.004	27.805	-0.136	-0.136	0.000	0.000	0.000	0.000
265	A	274	ASP	-1	-0.774	-0.855	27.575	-11.191	-11.191	0.000	0.000	0.000	0.000
266	A	275	GLY	0	-0.005	-0.003	27.279	-0.212	-0.212	0.000	0.000	0.000	0.000
267	A	276	LYS	1	0.804	0.911	23.039	11.288	11.288	0.000	0.000	0.000	0.000
268	A	277	VAL	0	-0.010	-0.022	19.559	0.269	0.269	0.000	0.000	0.000	0.000
269	A	278	ASP	-1	-0.738	-0.816	21.748	-12.816	-12.816	0.000	0.000	0.000	0.000
270	A	279	LEU	0	-0.045	-0.024	14.584	-0.146	-0.146	0.000	0.000	0.000	0.000
271	A	280	TYR	0	0.068	0.023	19.129	0.342	0.342	0.000	0.000	0.000	0.000
272	A	281	SER	0	0.016	-0.013	15.914	-1.437	-1.437	0.000	0.000	0.000	0.000
273	A	282	GLY	0	0.098	0.082	18.170	0.766	0.766	0.000	0.000	0.000	0.000
274	A	283	VAL	0	-0.039	-0.024	16.407	-1.467	-1.467	0.000	0.000	0.000	0.000
275	A	284	GLY	0	0.024	0.002	15.751	0.804	0.804	0.000	0.000	0.000	0.000
276	A	285	ASP	-1	-0.843	-0.927	16.633	-16.718	-16.718	0.000	0.000	0.000	0.000
277	A	286	SER	0	-0.023	-0.036	19.093	0.394	0.394	0.000	0.000	0.000	0.000
278	A	287	HIS	0	-0.025	0.005	20.908	1.169	1.169	0.000	0.000	0.000	0.000
279	A	288	GLU	-1	-0.661	-0.813	20.873	-14.979	-14.979	0.000	0.000	0.000	0.000
280	A	289	GLY	0	-0.014	-0.003	20.579	0.507	0.507	0.000	0.000	0.000	0.000
281	A	290	ARG	1	0.691	0.800	20.686	11.609	11.609	0.000	0.000	0.000	0.000
282	A	291	ILE	0	-0.031	-0.007	15.075	0.087	0.087	0.000	0.000	0.000	0.000
283	A	292	THR	0	-0.026	-0.027	19.704	-0.108	-0.108	0.000	0.000	0.000	0.000
284	A	293	ILE	0	-0.017	-0.008	15.935	-0.310	-0.310	0.000	0.000	0.000	0.000
285	A	294	ASP	-1	-0.748	-0.859	17.630	-15.323	-15.323	0.000	0.000	0.000	0.000
286	A	295	TYR	0	0.008	-0.015	18.518	-0.682	-0.682	0.000	0.000	0.000	0.000
287	A	296	PRO	0	0.019	0.019	15.842	-0.375	-0.375	0.000	0.000	0.000	0.000
288	A	297	PHE	0	0.024	0.017	16.094	-1.110	-1.110	0.000	0.000	0.000	0.000
289	A	298	LYS	1	0.907	0.949	17.923	17.228	17.228	0.000	0.000	0.000	0.000
290	A	299	GLY	0	0.008	0.002	18.914	-0.781	-0.781	0.000	0.000	0.000	0.000
291	A	300	HIS	0	-0.015	0.006	16.588	-0.334	-0.334	0.000	0.000	0.000	0.000
292	A	301	GLY	0	0.047	0.049	21.252	0.289	0.289	0.000	0.000	0.000	0.000
293	A	302	THR	0	0.021	0.039	23.701	-0.478	-0.478	0.000	0.000	0.000	0.000
294	A	303	ILE	0	0.016	0.004	22.236	-0.094	-0.094	0.000	0.000	0.000	0.000
295	A	304	ILE	0	-0.042	-0.014	25.584	0.515	0.515	0.000	0.000	0.000	0.000
296	A	305	GLY	0	0.037	0.025	27.827	-0.227	-0.227	0.000	0.000	0.000	0.000
297	A	306	ASP	-1	-0.847	-0.921	29.035	-9.950	-9.950	0.000	0.000	0.000	0.000
298	A	307	LEU	0	0.002	-0.005	25.546	-0.088	-0.088	0.000	0.000	0.000	0.000
299	A	308	HIS	0	0.061	0.062	30.133	0.075	0.075	0.000	0.000	0.000	0.000
300	A	309	PHE	0	-0.015	-0.006	30.226	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	310	PRO	0	-0.003	0.012	35.775	0.183	0.183	0.000	0.000	0.000	0.000
302	A	311	MET	0	0.024	0.014	39.358	-0.057	-0.057	0.000	0.000	0.000	0.000

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