FMO DATABASE

FMODB ID: 49ZRN

Calculation Name: 4F15-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F15

Chain ID: A

ChEMBL ID:

UniProt ID: C5MQE6

Base Structure: X-ray

Registration Date: 2023-09-19

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	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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2839940.487338
FMO2-HF: Nuclear repulsion	2747965.866474
FMO2-HF: Total energy	-91974.620864
FMO2-MP2: Total energy	-92244.306165

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:43:LYS)

Summations of interaction energy for fragment #1(A:43: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.
18.918	21.038	-0.025	-1.008	-1.087	-0.001

Interaction energy analysis for fragmet #1(A:43:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.956 / q_NPA : 0.968

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	45	ARG	1	0.977	0.992	3.827	24.496	26.616	-0.025	-1.008	-1.087	-0.001
4	A	46	GLY	0	0.002	-0.004	6.432	2.188	2.188	0.000	0.000	0.000	0.000
5	A	47	VAL	0	-0.006	-0.008	8.438	0.906	0.906	0.000	0.000	0.000	0.000
6	A	48	ALA	0	0.009	0.025	11.367	0.986	0.986	0.000	0.000	0.000	0.000
7	A	49	PRO	0	-0.011	-0.010	14.231	-0.111	-0.111	0.000	0.000	0.000	0.000
8	A	50	LEU	0	0.001	0.012	17.930	0.120	0.120	0.000	0.000	0.000	0.000
9	A	51	HIS	0	0.002	-0.002	13.509	0.017	0.017	0.000	0.000	0.000	0.000
10	A	52	LEU	0	-0.047	-0.025	19.010	0.623	0.623	0.000	0.000	0.000	0.000
11	A	53	GLY	0	0.008	-0.002	21.052	-0.529	-0.529	0.000	0.000	0.000	0.000
12	A	54	LYS	1	0.879	0.971	23.199	11.686	11.686	0.000	0.000	0.000	0.000
13	A	55	CYS	0	-0.199	-0.019	26.162	-0.180	-0.180	0.000	0.000	0.000	0.000
14	A	56	ASN	0	0.061	0.030	23.915	-0.259	-0.259	0.000	0.000	0.000	0.000
15	A	57	ILE	0	0.059	0.028	21.842	0.550	0.550	0.000	0.000	0.000	0.000
16	A	58	ALA	0	0.003	0.006	25.309	0.383	0.383	0.000	0.000	0.000	0.000
17	A	59	GLY	0	0.079	0.014	28.160	0.362	0.362	0.000	0.000	0.000	0.000
18	A	60	TRP	0	-0.018	-0.079	25.671	0.264	0.264	0.000	0.000	0.000	0.000
19	A	61	ILE	0	-0.068	-0.013	28.470	0.343	0.343	0.000	0.000	0.000	0.000
20	A	62	LEU	0	0.051	0.015	30.295	0.383	0.383	0.000	0.000	0.000	0.000
21	A	63	GLY	0	-0.099	-0.058	32.861	0.375	0.375	0.000	0.000	0.000	0.000
22	A	64	ASN	0	0.054	0.031	31.954	0.475	0.475	0.000	0.000	0.000	0.000
23	A	65	PRO	0	0.026	-0.007	33.733	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	66	GLU	-1	-0.842	-0.907	29.346	-10.651	-10.651	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.891	-0.950	31.203	-9.038	-9.038	0.000	0.000	0.000	0.000
26	A	69	SER	0	-0.020	-0.025	26.769	-0.238	-0.238	0.000	0.000	0.000	0.000
27	A	70	LEU	0	-0.006	-0.007	21.759	0.174	0.174	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.045	-0.009	25.449	-0.081	-0.081	0.000	0.000	0.000	0.000
29	A	72	THR	0	0.027	0.008	27.492	-0.070	-0.070	0.000	0.000	0.000	0.000
30	A	73	ALA	0	0.025	0.015	29.762	0.239	0.239	0.000	0.000	0.000	0.000
31	A	74	SER	0	-0.080	-0.051	25.325	-0.318	-0.318	0.000	0.000	0.000	0.000
32	A	75	SER	0	-0.054	-0.039	25.030	0.219	0.219	0.000	0.000	0.000	0.000
33	A	76	TRP	0	-0.057	-0.031	19.729	-0.221	-0.221	0.000	0.000	0.000	0.000
34	A	77	SER	0	0.027	0.028	15.515	0.234	0.234	0.000	0.000	0.000	0.000
35	A	78	TYR	0	0.048	-0.014	12.017	-0.342	-0.342	0.000	0.000	0.000	0.000
36	A	79	ILE	0	0.028	0.039	17.766	-0.357	-0.357	0.000	0.000	0.000	0.000
37	A	80	VAL	0	0.018	0.007	14.785	-0.884	-0.884	0.000	0.000	0.000	0.000
38	A	81	GLU	-1	-0.806	-0.941	17.502	-12.394	-12.394	0.000	0.000	0.000	0.000
39	A	82	THR	0	-0.016	-0.005	18.415	-0.566	-0.566	0.000	0.000	0.000	0.000
40	A	83	SER	0	-0.009	0.013	20.289	0.889	0.889	0.000	0.000	0.000	0.000
41	A	84	SER	0	0.058	0.040	22.190	0.010	0.010	0.000	0.000	0.000	0.000
42	A	85	SER	0	-0.004	0.000	24.738	0.309	0.309	0.000	0.000	0.000	0.000
43	A	86	ASP	-1	-0.922	-0.949	26.604	-11.023	-11.023	0.000	0.000	0.000	0.000
44	A	87	ASN	0	-0.059	-0.035	27.938	0.602	0.602	0.000	0.000	0.000	0.000
45	A	88	GLY	0	-0.054	-0.031	28.579	0.360	0.360	0.000	0.000	0.000	0.000
46	A	89	THR	0	-0.021	-0.007	29.582	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	90	CYS	0	-0.022	-0.007	32.542	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	91	TYR	0	-0.012	-0.109	35.510	0.185	0.185	0.000	0.000	0.000	0.000
49	A	92	PRO	0	0.068	0.063	35.961	-0.195	-0.195	0.000	0.000	0.000	0.000
50	A	93	GLY	0	0.018	-0.015	35.701	0.278	0.278	0.000	0.000	0.000	0.000
51	A	94	ASP	-1	-0.839	-0.939	34.031	-8.666	-8.666	0.000	0.000	0.000	0.000
52	A	95	PHE	0	-0.030	-0.013	30.677	0.163	0.163	0.000	0.000	0.000	0.000
53	A	96	ILE	0	-0.039	-0.015	31.612	-0.213	-0.213	0.000	0.000	0.000	0.000
54	A	97	ASP	-1	-0.826	-0.926	31.003	-8.840	-8.840	0.000	0.000	0.000	0.000
55	A	98	TYR	0	-0.010	-0.010	25.253	-0.158	-0.158	0.000	0.000	0.000	0.000
56	A	99	GLU	-1	-0.901	-0.973	22.618	-12.904	-12.904	0.000	0.000	0.000	0.000
57	A	100	GLU	-1	-0.921	-0.929	25.143	-9.478	-9.478	0.000	0.000	0.000	0.000
58	A	101	LEU	0	-0.032	-0.039	26.988	-0.142	-0.142	0.000	0.000	0.000	0.000
59	A	102	ARG	1	0.907	0.945	20.627	13.090	13.090	0.000	0.000	0.000	0.000
60	A	103	GLU	-1	-0.933	-0.956	22.260	-11.966	-11.966	0.000	0.000	0.000	0.000
61	A	104	GLN	0	-0.018	-0.005	23.322	-0.075	-0.075	0.000	0.000	0.000	0.000
62	A	105	LEU	0	-0.052	-0.039	25.081	0.228	0.228	0.000	0.000	0.000	0.000
63	A	106	SER	0	-0.049	-0.020	20.086	-0.531	-0.531	0.000	0.000	0.000	0.000
64	A	107	SER	0	-0.030	-0.048	21.547	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	108	VAL	0	-0.002	0.035	22.652	0.358	0.358	0.000	0.000	0.000	0.000
66	A	109	SER	0	0.041	0.073	24.693	-0.320	-0.320	0.000	0.000	0.000	0.000
67	A	110	SER	0	-0.004	-0.020	27.038	0.129	0.129	0.000	0.000	0.000	0.000
68	A	111	PHE	0	0.039	0.009	28.536	-0.117	-0.117	0.000	0.000	0.000	0.000
69	A	112	GLU	-1	-0.947	-0.965	30.658	-8.117	-8.117	0.000	0.000	0.000	0.000
70	A	113	ARG	1	0.934	0.980	33.983	8.724	8.724	0.000	0.000	0.000	0.000
71	A	114	PHE	0	-0.016	0.010	35.512	0.157	0.157	0.000	0.000	0.000	0.000
72	A	115	GLU	-1	-0.945	-0.986	39.200	-7.012	-7.012	0.000	0.000	0.000	0.000
73	A	116	ILE	0	-0.061	-0.015	41.027	0.142	0.142	0.000	0.000	0.000	0.000
74	A	117	PHE	0	0.022	-0.022	43.092	0.193	0.193	0.000	0.000	0.000	0.000
75	A	118	PRO	0	0.124	0.097	45.759	-0.093	-0.093	0.000	0.000	0.000	0.000
76	A	119	LYS	1	0.970	1.024	46.312	6.687	6.687	0.000	0.000	0.000	0.000
77	A	120	THR	0	0.015	0.012	47.891	0.123	0.123	0.000	0.000	0.000	0.000
78	A	121	SER	0	0.011	0.000	51.183	0.103	0.103	0.000	0.000	0.000	0.000
79	A	122	SER	0	-0.179	-0.183	48.737	0.077	0.077	0.000	0.000	0.000	0.000
80	A	123	TRP	0	-0.023	-0.006	46.934	0.086	0.086	0.000	0.000	0.000	0.000
81	A	124	PRO	0	0.022	0.018	53.060	0.019	0.019	0.000	0.000	0.000	0.000
82	A	125	ASN	0	-0.003	-0.024	56.578	0.075	0.075	0.000	0.000	0.000	0.000
83	A	126	HIS	0	0.021	-0.024	53.725	0.039	0.039	0.000	0.000	0.000	0.000
84	A	127	ASP	-1	-0.917	-0.938	53.518	-5.914	-5.914	0.000	0.000	0.000	0.000
85	A	128	SER	0	0.083	0.037	49.710	-0.150	-0.150	0.000	0.000	0.000	0.000
86	A	129	ASN	0	-0.097	-0.061	49.341	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	130	LYS	1	1.020	1.021	50.354	5.909	5.909	0.000	0.000	0.000	0.000
88	A	131	GLY	0	-0.008	0.011	46.907	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	132	VAL	0	-0.049	-0.016	44.921	-0.170	-0.170	0.000	0.000	0.000	0.000
90	A	133	THR	0	0.020	0.006	42.399	0.116	0.116	0.000	0.000	0.000	0.000
91	A	134	ALA	0	-0.019	-0.026	43.321	-0.088	-0.088	0.000	0.000	0.000	0.000
92	A	135	ALA	0	0.014	0.017	38.977	-0.111	-0.111	0.000	0.000	0.000	0.000
93	A	137	PRO	0	-0.033	0.004	38.599	0.175	0.175	0.000	0.000	0.000	0.000
94	A	138	HIS	0	-0.012	0.008	37.638	-0.211	-0.211	0.000	0.000	0.000	0.000
95	A	139	ALA	0	0.024	0.016	39.235	0.151	0.151	0.000	0.000	0.000	0.000
96	A	140	GLY	0	-0.018	-0.007	40.909	0.179	0.179	0.000	0.000	0.000	0.000
97	A	141	ALA	0	-0.005	-0.008	43.740	-0.039	-0.039	0.000	0.000	0.000	0.000
98	A	142	LYS	1	0.985	0.990	43.317	6.583	6.583	0.000	0.000	0.000	0.000
99	A	143	SER	0	0.047	0.017	40.857	0.262	0.262	0.000	0.000	0.000	0.000
100	A	144	PHE	0	0.012	-0.012	40.830	0.032	0.032	0.000	0.000	0.000	0.000
101	A	145	TYR	0	-0.093	-0.083	34.731	-0.151	-0.151	0.000	0.000	0.000	0.000
102	A	146	LYS	1	0.932	0.980	36.686	8.024	8.024	0.000	0.000	0.000	0.000
103	A	147	ASN	0	-0.017	-0.020	34.202	0.447	0.447	0.000	0.000	0.000	0.000
104	A	148	LEU	0	0.011	0.025	37.934	0.133	0.133	0.000	0.000	0.000	0.000
105	A	149	ILE	0	-0.091	-0.027	40.790	0.077	0.077	0.000	0.000	0.000	0.000
106	A	150	TRP	0	0.059	0.018	43.480	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	151	LEU	0	-0.055	-0.028	45.425	0.097	0.097	0.000	0.000	0.000	0.000
108	A	152	VAL	0	0.001	0.013	48.931	0.003	0.003	0.000	0.000	0.000	0.000
109	A	153	LYS	1	0.884	0.983	52.172	5.503	5.503	0.000	0.000	0.000	0.000
110	A	154	LYS	1	0.918	0.988	55.935	5.371	5.371	0.000	0.000	0.000	0.000
111	A	155	GLY	0	-0.014	-0.004	57.982	0.078	0.078	0.000	0.000	0.000	0.000
112	A	156	ASN	0	-0.031	-0.033	60.235	0.007	0.007	0.000	0.000	0.000	0.000
113	A	157	SER	0	0.063	0.026	59.992	0.042	0.042	0.000	0.000	0.000	0.000
114	A	158	TYR	0	0.030	0.015	51.562	-0.138	-0.138	0.000	0.000	0.000	0.000
115	A	159	PRO	0	-0.021	0.006	57.691	0.011	0.011	0.000	0.000	0.000	0.000
116	A	160	LYS	1	0.893	0.940	55.667	5.427	5.427	0.000	0.000	0.000	0.000
117	A	161	LEU	0	-0.036	-0.005	49.683	0.043	0.043	0.000	0.000	0.000	0.000
118	A	162	SER	0	-0.009	-0.006	52.925	-0.085	-0.085	0.000	0.000	0.000	0.000
119	A	163	LYS	1	0.938	0.966	48.931	6.111	6.111	0.000	0.000	0.000	0.000
120	A	164	SER	0	0.049	0.027	48.330	-0.082	-0.082	0.000	0.000	0.000	0.000
121	A	165	TYR	0	0.039	0.019	41.860	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	166	ILE	0	0.017	0.013	45.901	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	167	ASN	0	-0.019	0.089	39.841	-0.185	-0.185	0.000	0.000	0.000	0.000
124	A	168	ASP	-1	-0.860	-0.918	43.359	-6.489	-6.489	0.000	0.000	0.000	0.000
125	A	169	LYS	1	0.847	0.911	38.826	7.590	7.590	0.000	0.000	0.000	0.000
126	A	170	GLY	0	0.068	0.031	39.235	0.114	0.114	0.000	0.000	0.000	0.000
127	A	171	LYS	1	0.853	0.886	33.858	8.336	8.336	0.000	0.000	0.000	0.000
128	A	172	GLU	-1	-0.810	-0.893	32.262	-8.772	-8.772	0.000	0.000	0.000	0.000
129	A	173	VAL	0	-0.092	-0.037	34.512	-0.235	-0.235	0.000	0.000	0.000	0.000
130	A	174	LEU	0	0.043	0.038	31.385	0.098	0.098	0.000	0.000	0.000	0.000
131	A	175	VAL	0	-0.041	-0.022	35.361	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	176	LEU	0	0.034	-0.006	32.360	-0.061	-0.061	0.000	0.000	0.000	0.000
133	A	177	TRP	0	-0.071	-0.009	37.065	0.136	0.136	0.000	0.000	0.000	0.000
134	A	178	GLY	0	0.049	0.018	38.246	-0.237	-0.237	0.000	0.000	0.000	0.000
135	A	179	ILE	0	-0.064	-0.046	40.193	0.220	0.220	0.000	0.000	0.000	0.000
136	A	180	HIS	0	0.056	0.100	42.452	-0.197	-0.197	0.000	0.000	0.000	0.000
137	A	181	HIS	0	-0.008	0.031	42.225	0.324	0.324	0.000	0.000	0.000	0.000
138	A	182	PRO	0	-0.035	-0.007	46.053	-0.101	-0.101	0.000	0.000	0.000	0.000
139	A	183	SER	0	0.105	0.034	48.056	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	184	THR	0	0.041	-0.018	49.174	0.123	0.123	0.000	0.000	0.000	0.000
141	A	185	SER	0	0.006	0.004	52.906	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	186	ALA	0	0.084	0.038	55.486	0.055	0.055	0.000	0.000	0.000	0.000
143	A	187	ASP	-1	-0.765	-0.821	51.158	-6.110	-6.110	0.000	0.000	0.000	0.000
144	A	188	GLN	0	-0.030	-0.040	51.769	-0.148	-0.148	0.000	0.000	0.000	0.000
145	A	189	GLN	0	-0.041	-0.016	53.223	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	190	SER	0	-0.077	-0.084	54.336	0.089	0.089	0.000	0.000	0.000	0.000
147	A	191	LEU	0	-0.058	-0.033	49.855	0.010	0.010	0.000	0.000	0.000	0.000
148	A	192	TYR	0	0.047	-0.004	47.373	0.048	0.048	0.000	0.000	0.000	0.000
149	A	193	GLN	0	-0.046	-0.004	54.118	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	194	ASN	0	-0.016	-0.023	55.942	0.168	0.168	0.000	0.000	0.000	0.000
151	A	195	ALA	0	-0.005	0.018	55.567	-0.104	-0.104	0.000	0.000	0.000	0.000
152	A	196	ASP	-1	-0.908	-0.946	55.421	-5.576	-5.576	0.000	0.000	0.000	0.000
153	A	197	ALA	0	-0.017	-0.009	52.635	0.051	0.051	0.000	0.000	0.000	0.000
154	A	198	TYR	0	-0.082	-0.045	50.925	-0.113	-0.113	0.000	0.000	0.000	0.000
155	A	199	VAL	0	0.006	-0.002	45.920	0.044	0.044	0.000	0.000	0.000	0.000
156	A	200	PHE	0	0.012	0.021	47.358	-0.114	-0.114	0.000	0.000	0.000	0.000
157	A	201	VAL	0	0.038	0.009	42.772	-0.088	-0.088	0.000	0.000	0.000	0.000
158	A	202	GLY	0	-0.080	-0.060	44.928	0.156	0.156	0.000	0.000	0.000	0.000
159	A	203	SER	0	-0.076	-0.031	43.125	-0.196	-0.196	0.000	0.000	0.000	0.000
160	A	204	SER	0	0.028	0.010	43.469	0.045	0.045	0.000	0.000	0.000	0.000
161	A	205	ARG	1	0.957	0.988	35.028	7.954	7.954	0.000	0.000	0.000	0.000
162	A	206	TYR	0	0.064	0.035	38.016	-0.105	-0.105	0.000	0.000	0.000	0.000
163	A	207	SER	0	0.008	0.002	40.860	0.139	0.139	0.000	0.000	0.000	0.000
164	A	208	LYS	1	0.952	0.978	39.371	7.459	7.459	0.000	0.000	0.000	0.000
165	A	209	LYS	1	0.960	0.973	44.614	6.084	6.084	0.000	0.000	0.000	0.000
166	A	210	PHE	0	-0.036	-0.018	40.916	-0.046	-0.046	0.000	0.000	0.000	0.000
167	A	211	LYS	1	0.940	0.948	46.419	6.087	6.087	0.000	0.000	0.000	0.000
168	A	212	PRO	0	-0.011	0.023	46.853	-0.143	-0.143	0.000	0.000	0.000	0.000
169	A	213	GLU	-1	-0.914	-0.966	46.067	-6.504	-6.504	0.000	0.000	0.000	0.000
170	A	214	ILE	0	-0.063	-0.026	47.536	-0.097	-0.097	0.000	0.000	0.000	0.000
171	A	215	ALA	0	0.050	0.018	47.359	0.090	0.090	0.000	0.000	0.000	0.000
172	A	216	ILE	0	0.008	0.021	47.560	-0.084	-0.084	0.000	0.000	0.000	0.000
173	A	217	ARG	1	0.798	0.918	42.005	6.934	6.934	0.000	0.000	0.000	0.000
174	A	218	PRO	0	0.054	0.007	40.851	0.093	0.093	0.000	0.000	0.000	0.000
175	A	219	LYS	1	0.926	0.981	41.771	6.601	6.601	0.000	0.000	0.000	0.000
176	A	220	VAL	0	0.001	0.019	36.592	-0.106	-0.106	0.000	0.000	0.000	0.000
177	A	221	ARG	1	0.928	0.963	33.616	8.979	8.979	0.000	0.000	0.000	0.000
178	A	222	ASP	-1	-0.911	-0.966	40.713	-6.720	-6.720	0.000	0.000	0.000	0.000
179	A	223	GLN	0	-0.033	-0.018	41.587	0.237	0.237	0.000	0.000	0.000	0.000
180	A	224	GLU	-1	-0.888	-0.951	42.766	-6.691	-6.691	0.000	0.000	0.000	0.000
181	A	225	GLY	0	0.061	0.048	44.636	0.068	0.068	0.000	0.000	0.000	0.000
182	A	226	ARG	1	0.861	0.912	38.816	7.595	7.595	0.000	0.000	0.000	0.000
183	A	227	MET	0	-0.073	-0.025	38.495	0.259	0.259	0.000	0.000	0.000	0.000
184	A	228	ASN	0	0.024	0.065	37.631	-0.353	-0.353	0.000	0.000	0.000	0.000
185	A	229	TYR	0	0.038	0.034	34.540	0.274	0.274	0.000	0.000	0.000	0.000
186	A	230	TYR	0	-0.004	-0.014	35.544	0.029	0.029	0.000	0.000	0.000	0.000
187	A	231	TRP	0	0.053	-0.003	30.937	0.064	0.064	0.000	0.000	0.000	0.000
188	A	232	THR	0	0.029	0.004	35.457	0.106	0.106	0.000	0.000	0.000	0.000
189	A	233	LEU	0	0.024	0.010	31.861	-0.148	-0.148	0.000	0.000	0.000	0.000
190	A	234	VAL	0	-0.086	-0.034	36.015	0.161	0.161	0.000	0.000	0.000	0.000
191	A	235	GLU	-1	-0.806	-0.913	35.738	-8.302	-8.302	0.000	0.000	0.000	0.000
192	A	236	PRO	0	-0.058	-0.058	37.535	0.193	0.193	0.000	0.000	0.000	0.000
193	A	237	GLY	0	0.011	0.005	40.403	0.132	0.132	0.000	0.000	0.000	0.000
194	A	238	ASP	-1	-0.847	-0.917	42.659	-6.532	-6.532	0.000	0.000	0.000	0.000
195	A	239	LYS	1	0.883	0.921	43.722	6.218	6.218	0.000	0.000	0.000	0.000
196	A	240	ILE	0	0.025	0.005	41.049	0.072	0.072	0.000	0.000	0.000	0.000
197	A	241	THR	0	-0.069	-0.027	44.645	0.101	0.101	0.000	0.000	0.000	0.000
198	A	242	PHE	0	0.028	0.009	42.017	-0.097	-0.097	0.000	0.000	0.000	0.000
199	A	243	GLU	-1	-0.833	-0.922	47.866	-5.647	-5.647	0.000	0.000	0.000	0.000
200	A	244	ALA	0	-0.002	-0.004	49.494	-0.062	-0.062	0.000	0.000	0.000	0.000
201	A	245	THR	0	0.035	0.016	51.489	0.088	0.088	0.000	0.000	0.000	0.000
202	A	246	GLY	0	0.027	0.004	51.676	0.088	0.088	0.000	0.000	0.000	0.000
203	A	247	ASN	0	-0.028	-0.046	47.578	0.055	0.055	0.000	0.000	0.000	0.000
204	A	248	LEU	0	0.000	0.021	44.288	-0.159	-0.159	0.000	0.000	0.000	0.000
205	A	249	VAL	0	-0.040	-0.025	41.536	0.115	0.115	0.000	0.000	0.000	0.000
206	A	250	VAL	0	0.003	0.004	42.683	-0.137	-0.137	0.000	0.000	0.000	0.000
207	A	251	PRO	0	0.082	0.037	40.526	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	252	ARG	1	0.871	0.927	41.074	7.640	7.640	0.000	0.000	0.000	0.000
209	A	253	TYR	0	-0.049	-0.036	37.827	0.052	0.052	0.000	0.000	0.000	0.000
210	A	254	ALA	0	-0.018	0.003	37.354	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	255	PHE	0	-0.002	-0.014	32.734	-0.092	-0.092	0.000	0.000	0.000	0.000
212	A	256	ALA	0	0.010	0.010	34.010	0.191	0.191	0.000	0.000	0.000	0.000
213	A	257	MET	0	-0.011	-0.002	28.649	-0.272	-0.272	0.000	0.000	0.000	0.000
214	A	258	GLU	-1	-0.897	-0.977	28.963	-9.080	-9.080	0.000	0.000	0.000	0.000
215	A	259	ARG	1	0.888	0.967	24.279	10.352	10.352	0.000	0.000	0.000	0.000
216	A	260	ASN	0	0.035	0.024	23.128	0.051	0.051	0.000	0.000	0.000	0.000
217	A	261	ALA	0	0.016	0.010	24.636	-0.182	-0.182	0.000	0.000	0.000	0.000
218	A	262	GLY	0	0.007	0.005	20.482	-0.074	-0.074	0.000	0.000	0.000	0.000
219	A	263	SER	0	0.012	0.003	19.345	-0.458	-0.458	0.000	0.000	0.000	0.000
220	A	264	GLY	0	-0.006	0.007	17.233	-0.546	-0.546	0.000	0.000	0.000	0.000
221	A	382	VAL	0	0.011	-0.007	36.391	0.050	0.050	0.000	0.000	0.000	0.000
222	A	383	ASN	0	-0.003	-0.021	35.734	-0.290	-0.290	0.000	0.000	0.000	0.000
223	A	384	SER	0	0.085	0.046	35.817	-0.200	-0.200	0.000	0.000	0.000	0.000
224	A	385	VAL	0	-0.036	-0.028	34.284	-0.117	-0.117	0.000	0.000	0.000	0.000
225	A	386	ILE	0	0.038	0.005	31.249	-0.251	-0.251	0.000	0.000	0.000	0.000
226	A	387	GLU	-1	-0.873	-0.918	32.082	-8.366	-8.366	0.000	0.000	0.000	0.000
227	A	388	LYS	1	0.851	0.946	31.961	8.864	8.864	0.000	0.000	0.000	0.000
228	A	389	MET	0	-0.032	-0.010	28.019	-0.393	-0.393	0.000	0.000	0.000	0.000
229	A	390	ASN	0	-0.040	-0.023	22.921	-0.370	-0.370	0.000	0.000	0.000	0.000
230	A	391	THR	0	-0.011	-0.018	22.415	0.205	0.205	0.000	0.000	0.000	0.000
231	A	392	GLN	0	-0.003	0.003	21.868	-0.214	-0.214	0.000	0.000	0.000	0.000
232	A	393	PHE	0	0.013	0.025	21.738	0.280	0.280	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:43:LYS)