FMO DATABASE

FMODB ID: 526ZZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2837848.805236
FMO2-HF: Nuclear repulsion	2745870.707888
FMO2-HF: Total energy	-91978.097348
FMO2-MP2: Total energy	-92247.367432

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.
21.092	23.02	-0.024	-0.924	-0.981	-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 : 0.974 / q_NPA : 0.969

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	0.974	0.994	3.827	25.991	27.919	-0.024	-0.924	-0.981	-0.001
4	A	46	GLY	0	0.001	-0.010	6.168	2.456	2.456	0.000	0.000	0.000	0.000
5	A	47	VAL	0	-0.009	-0.010	8.438	1.126	1.126	0.000	0.000	0.000	0.000
6	A	48	ALA	0	0.019	0.032	11.351	0.970	0.970	0.000	0.000	0.000	0.000
7	A	49	PRO	0	-0.020	-0.022	14.231	-0.109	-0.109	0.000	0.000	0.000	0.000
8	A	50	LEU	0	0.005	0.015	17.922	0.081	0.081	0.000	0.000	0.000	0.000
9	A	51	HIS	0	0.006	0.010	13.365	-0.078	-0.078	0.000	0.000	0.000	0.000
10	A	52	LEU	0	-0.046	-0.027	19.026	0.645	0.645	0.000	0.000	0.000	0.000
11	A	53	GLY	0	0.009	-0.001	21.019	-0.557	-0.557	0.000	0.000	0.000	0.000
12	A	54	LYS	1	0.855	0.949	23.057	11.557	11.557	0.000	0.000	0.000	0.000
13	A	55	CYS	0	-0.095	0.002	26.052	-0.267	-0.267	0.000	0.000	0.000	0.000
14	A	56	ASN	0	0.028	0.018	23.790	-0.093	-0.093	0.000	0.000	0.000	0.000
15	A	57	ILE	0	0.039	0.019	21.458	0.549	0.549	0.000	0.000	0.000	0.000
16	A	58	ALA	0	-0.002	0.011	25.311	0.411	0.411	0.000	0.000	0.000	0.000
17	A	59	GLY	0	0.075	0.018	28.200	0.365	0.365	0.000	0.000	0.000	0.000
18	A	60	TRP	0	-0.042	-0.071	25.156	0.302	0.302	0.000	0.000	0.000	0.000
19	A	61	ILE	0	-0.059	-0.010	28.482	0.362	0.362	0.000	0.000	0.000	0.000
20	A	62	LEU	0	0.044	0.018	30.299	0.389	0.389	0.000	0.000	0.000	0.000
21	A	63	GLY	0	-0.076	-0.046	32.866	0.376	0.376	0.000	0.000	0.000	0.000
22	A	64	ASN	0	0.006	-0.003	31.721	0.508	0.508	0.000	0.000	0.000	0.000
23	A	65	PRO	0	0.018	-0.004	33.740	-0.166	-0.166	0.000	0.000	0.000	0.000
24	A	66	GLU	-1	-0.857	-0.912	29.208	-10.772	-10.772	0.000	0.000	0.000	0.000
25	A	68	GLU	-1	-0.854	-0.918	31.211	-8.757	-8.757	0.000	0.000	0.000	0.000
26	A	69	SER	0	-0.008	-0.026	26.668	-0.219	-0.219	0.000	0.000	0.000	0.000
27	A	70	LEU	0	-0.017	-0.012	22.249	0.195	0.195	0.000	0.000	0.000	0.000
28	A	71	SER	0	-0.006	0.014	25.495	-0.127	-0.127	0.000	0.000	0.000	0.000
29	A	72	THR	0	0.022	0.002	27.493	-0.073	-0.073	0.000	0.000	0.000	0.000
30	A	73	ALA	0	0.014	0.014	29.801	0.229	0.229	0.000	0.000	0.000	0.000
31	A	74	SER	0	-0.073	-0.053	25.258	-0.293	-0.293	0.000	0.000	0.000	0.000
32	A	75	SER	0	-0.025	0.007	24.827	0.246	0.246	0.000	0.000	0.000	0.000
33	A	76	TRP	0	-0.043	-0.046	20.173	-0.242	-0.242	0.000	0.000	0.000	0.000
34	A	77	SER	0	0.026	0.014	15.489	0.128	0.128	0.000	0.000	0.000	0.000
35	A	78	TYR	0	0.019	-0.010	11.099	-0.270	-0.270	0.000	0.000	0.000	0.000
36	A	79	ILE	0	0.022	0.031	17.766	-0.369	-0.369	0.000	0.000	0.000	0.000
37	A	80	VAL	0	0.012	0.002	14.888	-0.890	-0.890	0.000	0.000	0.000	0.000
38	A	81	GLU	-1	-0.761	-0.880	17.503	-12.724	-12.724	0.000	0.000	0.000	0.000
39	A	82	THR	0	0.002	0.040	18.421	-0.807	-0.807	0.000	0.000	0.000	0.000
40	A	83	SER	0	-0.010	-0.021	20.296	0.944	0.944	0.000	0.000	0.000	0.000
41	A	84	SER	0	0.038	0.022	22.195	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	85	SER	0	-0.028	-0.001	24.884	0.308	0.308	0.000	0.000	0.000	0.000
43	A	86	ASP	-1	-0.898	-0.944	26.606	-11.404	-11.404	0.000	0.000	0.000	0.000
44	A	87	ASN	0	-0.067	-0.046	27.853	0.656	0.656	0.000	0.000	0.000	0.000
45	A	88	GLY	0	-0.013	-0.005	28.583	0.382	0.382	0.000	0.000	0.000	0.000
46	A	89	THR	0	-0.015	-0.014	29.586	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	90	CYS	0	-0.011	0.013	32.545	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	91	TYR	0	-0.017	-0.030	35.514	0.150	0.150	0.000	0.000	0.000	0.000
49	A	92	PRO	0	0.039	0.038	35.959	-0.195	-0.195	0.000	0.000	0.000	0.000
50	A	93	GLY	0	0.047	0.009	35.720	0.285	0.285	0.000	0.000	0.000	0.000
51	A	94	ASP	-1	-0.835	-0.917	33.960	-8.847	-8.847	0.000	0.000	0.000	0.000
52	A	95	PHE	0	-0.019	-0.012	30.539	0.188	0.188	0.000	0.000	0.000	0.000
53	A	96	ILE	0	-0.030	-0.013	31.274	-0.222	-0.222	0.000	0.000	0.000	0.000
54	A	97	ASP	-1	-0.848	-0.934	30.231	-8.964	-8.964	0.000	0.000	0.000	0.000
55	A	98	TYR	0	-0.020	-0.007	24.350	-0.093	-0.093	0.000	0.000	0.000	0.000
56	A	99	GLU	-1	-0.813	-0.912	22.186	-13.197	-13.197	0.000	0.000	0.000	0.000
57	A	100	GLU	-1	-0.950	-0.954	24.294	-9.688	-9.688	0.000	0.000	0.000	0.000
58	A	101	LEU	0	-0.021	-0.023	26.146	-0.139	-0.139	0.000	0.000	0.000	0.000
59	A	102	ARG	1	0.817	0.867	20.103	13.413	13.413	0.000	0.000	0.000	0.000
60	A	103	GLU	-1	-0.842	-0.910	21.321	-12.083	-12.083	0.000	0.000	0.000	0.000
61	A	104	GLN	0	0.067	0.029	22.518	-0.166	-0.166	0.000	0.000	0.000	0.000
62	A	105	LEU	0	-0.028	-0.014	24.545	0.250	0.250	0.000	0.000	0.000	0.000
63	A	106	SER	0	-0.044	-0.020	19.550	-0.567	-0.567	0.000	0.000	0.000	0.000
64	A	107	SER	0	-0.028	-0.022	21.209	-0.103	-0.103	0.000	0.000	0.000	0.000
65	A	108	VAL	0	-0.014	0.017	22.373	0.336	0.336	0.000	0.000	0.000	0.000
66	A	109	SER	0	0.000	0.013	24.591	-0.353	-0.353	0.000	0.000	0.000	0.000
67	A	110	SER	0	-0.017	-0.040	27.010	0.117	0.117	0.000	0.000	0.000	0.000
68	A	111	PHE	0	0.038	0.012	28.492	-0.127	-0.127	0.000	0.000	0.000	0.000
69	A	112	GLU	-1	-0.889	-0.922	30.634	-8.061	-8.061	0.000	0.000	0.000	0.000
70	A	113	ARG	1	0.920	0.974	33.964	8.823	8.823	0.000	0.000	0.000	0.000
71	A	114	PHE	0	0.017	0.013	35.512	0.149	0.149	0.000	0.000	0.000	0.000
72	A	115	GLU	-1	-0.900	-0.967	39.200	-7.148	-7.148	0.000	0.000	0.000	0.000
73	A	116	ILE	0	-0.065	-0.012	40.667	0.143	0.143	0.000	0.000	0.000	0.000
74	A	117	PHE	0	0.013	-0.016	42.969	0.187	0.187	0.000	0.000	0.000	0.000
75	A	118	PRO	0	0.010	0.033	45.733	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	119	LYS	1	0.943	0.938	46.228	6.756	6.756	0.000	0.000	0.000	0.000
77	A	120	THR	0	-0.007	-0.012	47.895	0.092	0.092	0.000	0.000	0.000	0.000
78	A	121	SER	0	0.040	0.022	51.188	0.034	0.034	0.000	0.000	0.000	0.000
79	A	122	SER	0	-0.017	-0.024	48.967	0.133	0.133	0.000	0.000	0.000	0.000
80	A	123	TRP	0	-0.008	-0.013	46.865	0.094	0.094	0.000	0.000	0.000	0.000
81	A	124	PRO	0	0.032	0.021	53.028	0.021	0.021	0.000	0.000	0.000	0.000
82	A	125	ASN	0	0.002	-0.012	56.498	0.100	0.100	0.000	0.000	0.000	0.000
83	A	126	HIS	0	-0.012	-0.026	53.676	0.030	0.030	0.000	0.000	0.000	0.000
84	A	127	ASP	-1	-0.884	-0.925	54.181	-5.910	-5.910	0.000	0.000	0.000	0.000
85	A	128	SER	0	0.103	0.065	50.006	-0.168	-0.168	0.000	0.000	0.000	0.000
86	A	129	ASN	0	-0.087	-0.051	49.302	-0.180	-0.180	0.000	0.000	0.000	0.000
87	A	130	LYS	1	0.936	0.957	50.359	5.999	5.999	0.000	0.000	0.000	0.000
88	A	131	GLY	0	-0.017	0.012	46.908	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	132	VAL	0	-0.049	-0.013	44.920	-0.163	-0.163	0.000	0.000	0.000	0.000
90	A	133	THR	0	0.010	0.002	42.329	0.105	0.105	0.000	0.000	0.000	0.000
91	A	134	ALA	0	-0.010	-0.021	43.326	-0.086	-0.086	0.000	0.000	0.000	0.000
92	A	135	ALA	0	0.010	0.016	39.045	-0.118	-0.118	0.000	0.000	0.000	0.000
93	A	137	PRO	0	-0.023	0.004	38.622	0.176	0.176	0.000	0.000	0.000	0.000
94	A	138	HIS	0	0.004	0.009	37.353	-0.251	-0.251	0.000	0.000	0.000	0.000
95	A	139	ALA	0	0.020	0.014	38.906	0.150	0.150	0.000	0.000	0.000	0.000
96	A	140	GLY	0	-0.013	-0.006	40.639	0.182	0.182	0.000	0.000	0.000	0.000
97	A	141	ALA	0	-0.004	-0.009	43.465	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	142	LYS	1	1.005	0.993	43.261	6.588	6.588	0.000	0.000	0.000	0.000
99	A	143	SER	0	0.041	0.021	40.903	0.261	0.261	0.000	0.000	0.000	0.000
100	A	144	PHE	0	0.038	-0.005	40.956	0.024	0.024	0.000	0.000	0.000	0.000
101	A	145	TYR	0	-0.007	-0.021	34.739	-0.182	-0.182	0.000	0.000	0.000	0.000
102	A	146	LYS	1	0.845	0.916	36.826	8.558	8.558	0.000	0.000	0.000	0.000
103	A	147	ASN	0	-0.013	-0.024	34.042	0.388	0.388	0.000	0.000	0.000	0.000
104	A	148	LEU	0	0.014	0.033	37.642	0.137	0.137	0.000	0.000	0.000	0.000
105	A	149	ILE	0	-0.069	-0.024	40.793	0.085	0.085	0.000	0.000	0.000	0.000
106	A	150	TRP	0	0.033	0.021	43.365	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	151	LEU	0	-0.040	-0.028	45.428	0.111	0.111	0.000	0.000	0.000	0.000
108	A	152	VAL	0	-0.024	-0.003	48.932	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	153	LYS	1	0.838	0.934	52.174	5.611	5.611	0.000	0.000	0.000	0.000
110	A	154	LYS	1	0.901	0.959	55.937	5.443	5.443	0.000	0.000	0.000	0.000
111	A	155	GLY	0	-0.025	-0.013	57.984	0.077	0.077	0.000	0.000	0.000	0.000
112	A	156	ASN	0	-0.017	-0.021	60.233	0.004	0.004	0.000	0.000	0.000	0.000
113	A	157	SER	0	0.054	0.026	59.967	0.049	0.049	0.000	0.000	0.000	0.000
114	A	158	TYR	0	0.032	0.011	50.834	-0.110	-0.110	0.000	0.000	0.000	0.000
115	A	159	PRO	0	0.012	0.024	57.627	0.007	0.007	0.000	0.000	0.000	0.000
116	A	160	LYS	1	0.882	0.936	54.711	5.514	5.514	0.000	0.000	0.000	0.000
117	A	161	LEU	0	-0.048	-0.008	49.514	0.045	0.045	0.000	0.000	0.000	0.000
118	A	162	SER	0	0.007	0.002	52.514	-0.090	-0.090	0.000	0.000	0.000	0.000
119	A	163	LYS	1	0.926	0.956	48.558	6.148	6.148	0.000	0.000	0.000	0.000
120	A	164	SER	0	0.016	0.019	47.803	-0.061	-0.061	0.000	0.000	0.000	0.000
121	A	165	TYR	0	0.038	0.011	41.027	0.030	0.030	0.000	0.000	0.000	0.000
122	A	166	ILE	0	0.014	0.009	45.405	-0.011	-0.011	0.000	0.000	0.000	0.000
123	A	167	ASN	0	-0.085	0.017	39.755	-0.150	-0.150	0.000	0.000	0.000	0.000
124	A	168	ASP	-1	-0.828	-0.900	43.001	-6.537	-6.537	0.000	0.000	0.000	0.000
125	A	169	LYS	1	0.795	0.878	38.537	7.738	7.738	0.000	0.000	0.000	0.000
126	A	170	GLY	0	0.052	0.025	39.157	0.117	0.117	0.000	0.000	0.000	0.000
127	A	171	LYS	1	0.765	0.855	33.082	8.646	8.646	0.000	0.000	0.000	0.000
128	A	172	GLU	-1	-0.820	-0.918	31.633	-9.030	-9.030	0.000	0.000	0.000	0.000
129	A	173	VAL	0	-0.053	-0.019	34.104	-0.228	-0.228	0.000	0.000	0.000	0.000
130	A	174	LEU	0	0.017	0.028	31.026	0.094	0.094	0.000	0.000	0.000	0.000
131	A	175	VAL	0	-0.028	-0.021	34.907	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	176	LEU	0	0.023	-0.002	32.113	-0.068	-0.068	0.000	0.000	0.000	0.000
133	A	177	TRP	0	-0.067	-0.023	36.761	0.144	0.144	0.000	0.000	0.000	0.000
134	A	178	GLY	0	0.049	0.018	38.040	-0.249	-0.249	0.000	0.000	0.000	0.000
135	A	179	ILE	0	-0.073	-0.047	40.051	0.229	0.229	0.000	0.000	0.000	0.000
136	A	180	HIS	0	0.042	0.031	42.359	-0.182	-0.182	0.000	0.000	0.000	0.000
137	A	181	HIS	0	0.002	0.015	41.643	0.386	0.386	0.000	0.000	0.000	0.000
138	A	182	PRO	0	-0.072	-0.027	46.051	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	183	SER	0	0.094	0.024	48.245	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	184	THR	0	0.043	-0.015	49.173	0.136	0.136	0.000	0.000	0.000	0.000
141	A	185	SER	0	0.028	0.015	52.905	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	186	ALA	0	0.032	0.016	55.484	0.063	0.063	0.000	0.000	0.000	0.000
143	A	187	ASP	-1	-0.766	-0.833	51.196	-6.196	-6.196	0.000	0.000	0.000	0.000
144	A	188	GLN	0	-0.002	-0.021	51.689	-0.142	-0.142	0.000	0.000	0.000	0.000
145	A	189	GLN	0	-0.022	-0.005	53.222	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	190	SER	0	-0.024	-0.027	54.456	0.102	0.102	0.000	0.000	0.000	0.000
147	A	191	LEU	0	-0.060	-0.032	49.882	0.014	0.014	0.000	0.000	0.000	0.000
148	A	192	TYR	0	0.046	0.005	47.506	0.053	0.053	0.000	0.000	0.000	0.000
149	A	193	GLN	0	-0.063	-0.006	54.117	0.006	0.006	0.000	0.000	0.000	0.000
150	A	194	ASN	0	-0.042	-0.040	55.546	0.181	0.181	0.000	0.000	0.000	0.000
151	A	195	ALA	0	0.004	0.013	55.401	-0.104	-0.104	0.000	0.000	0.000	0.000
152	A	196	ASP	-1	-0.834	-0.900	55.187	-5.700	-5.700	0.000	0.000	0.000	0.000
153	A	197	ALA	0	-0.014	-0.005	52.407	0.058	0.058	0.000	0.000	0.000	0.000
154	A	198	TYR	0	-0.045	-0.025	50.475	-0.105	-0.105	0.000	0.000	0.000	0.000
155	A	199	VAL	0	-0.006	-0.009	45.632	0.049	0.049	0.000	0.000	0.000	0.000
156	A	200	PHE	0	-0.003	0.012	46.794	-0.103	-0.103	0.000	0.000	0.000	0.000
157	A	201	VAL	0	0.013	-0.006	41.952	-0.113	-0.113	0.000	0.000	0.000	0.000
158	A	202	GLY	0	-0.037	-0.042	44.161	0.168	0.168	0.000	0.000	0.000	0.000
159	A	203	SER	0	-0.089	-0.034	42.224	-0.212	-0.212	0.000	0.000	0.000	0.000
160	A	204	SER	0	0.007	-0.023	42.849	0.067	0.067	0.000	0.000	0.000	0.000
161	A	205	ARG	1	0.926	0.984	34.203	8.097	8.097	0.000	0.000	0.000	0.000
162	A	206	TYR	0	0.047	0.012	37.156	-0.140	-0.140	0.000	0.000	0.000	0.000
163	A	207	SER	0	0.026	0.015	40.042	0.156	0.156	0.000	0.000	0.000	0.000
164	A	208	LYS	1	0.933	0.969	37.663	7.727	7.727	0.000	0.000	0.000	0.000
165	A	209	LYS	1	0.955	0.970	43.784	6.119	6.119	0.000	0.000	0.000	0.000
166	A	210	PHE	0	-0.003	-0.005	40.225	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	211	LYS	1	0.863	0.905	45.884	6.044	6.044	0.000	0.000	0.000	0.000
168	A	212	PRO	0	0.000	0.025	46.494	-0.139	-0.139	0.000	0.000	0.000	0.000
169	A	213	GLU	-1	-0.866	-0.931	45.486	-6.816	-6.816	0.000	0.000	0.000	0.000
170	A	214	ILE	0	-0.057	-0.019	47.488	-0.100	-0.100	0.000	0.000	0.000	0.000
171	A	215	ALA	0	0.049	0.025	47.347	0.102	0.102	0.000	0.000	0.000	0.000
172	A	216	ILE	0	0.007	0.011	47.651	-0.085	-0.085	0.000	0.000	0.000	0.000
173	A	217	ARG	1	0.742	0.877	42.103	6.993	6.993	0.000	0.000	0.000	0.000
174	A	218	PRO	0	0.055	0.007	40.935	0.084	0.084	0.000	0.000	0.000	0.000
175	A	219	LYS	1	0.852	0.934	41.771	6.642	6.642	0.000	0.000	0.000	0.000
176	A	220	VAL	0	0.005	0.012	36.583	-0.105	-0.105	0.000	0.000	0.000	0.000
177	A	221	ARG	1	0.872	0.920	32.969	9.323	9.323	0.000	0.000	0.000	0.000
178	A	222	ASP	-1	-0.841	-0.916	40.525	-6.810	-6.810	0.000	0.000	0.000	0.000
179	A	223	GLN	0	-0.024	-0.008	41.603	0.255	0.255	0.000	0.000	0.000	0.000
180	A	224	GLU	-1	-0.861	-0.938	42.767	-6.817	-6.817	0.000	0.000	0.000	0.000
181	A	225	GLY	0	0.045	0.032	44.614	0.078	0.078	0.000	0.000	0.000	0.000
182	A	226	ARG	1	0.839	0.899	38.822	7.735	7.735	0.000	0.000	0.000	0.000
183	A	227	MET	0	-0.050	-0.017	38.533	0.249	0.249	0.000	0.000	0.000	0.000
184	A	228	ASN	0	-0.040	0.016	37.557	-0.081	-0.081	0.000	0.000	0.000	0.000
185	A	229	TYR	0	0.031	0.010	34.356	0.244	0.244	0.000	0.000	0.000	0.000
186	A	230	TYR	0	0.006	-0.013	35.166	0.005	0.005	0.000	0.000	0.000	0.000
187	A	231	TRP	0	0.014	-0.012	30.068	0.054	0.054	0.000	0.000	0.000	0.000
188	A	232	THR	0	0.018	0.004	34.923	0.110	0.110	0.000	0.000	0.000	0.000
189	A	233	LEU	0	0.007	0.000	31.823	-0.153	-0.153	0.000	0.000	0.000	0.000
190	A	234	VAL	0	-0.059	-0.025	35.371	0.165	0.165	0.000	0.000	0.000	0.000
191	A	235	GLU	-1	-0.821	-0.923	35.649	-8.262	-8.262	0.000	0.000	0.000	0.000
192	A	236	PRO	0	-0.048	-0.039	37.286	0.181	0.181	0.000	0.000	0.000	0.000
193	A	237	GLY	0	0.042	0.027	40.094	0.127	0.127	0.000	0.000	0.000	0.000
194	A	238	ASP	-1	-0.812	-0.880	42.217	-6.579	-6.579	0.000	0.000	0.000	0.000
195	A	239	LYS	1	0.905	0.934	43.218	6.269	6.269	0.000	0.000	0.000	0.000
196	A	240	ILE	0	0.000	0.007	40.393	0.068	0.068	0.000	0.000	0.000	0.000
197	A	241	THR	0	-0.060	-0.021	44.017	0.079	0.079	0.000	0.000	0.000	0.000
198	A	242	PHE	0	0.030	0.001	41.423	-0.103	-0.103	0.000	0.000	0.000	0.000
199	A	243	GLU	-1	-0.837	-0.930	47.336	-5.642	-5.642	0.000	0.000	0.000	0.000
200	A	244	ALA	0	0.006	0.002	49.056	-0.068	-0.068	0.000	0.000	0.000	0.000
201	A	245	THR	0	0.045	0.029	51.107	0.094	0.094	0.000	0.000	0.000	0.000
202	A	246	GLY	0	0.029	0.017	51.457	0.094	0.094	0.000	0.000	0.000	0.000
203	A	247	ASN	0	-0.028	-0.037	47.534	0.061	0.061	0.000	0.000	0.000	0.000
204	A	248	LEU	0	0.001	0.025	44.038	-0.165	-0.165	0.000	0.000	0.000	0.000
205	A	249	VAL	0	-0.042	-0.026	41.573	0.120	0.120	0.000	0.000	0.000	0.000
206	A	250	VAL	0	0.000	0.003	42.579	-0.141	-0.141	0.000	0.000	0.000	0.000
207	A	251	PRO	0	0.092	0.052	40.189	-0.084	-0.084	0.000	0.000	0.000	0.000
208	A	252	ARG	1	0.828	0.922	41.057	7.713	7.713	0.000	0.000	0.000	0.000
209	A	253	TYR	0	-0.032	-0.029	37.843	0.020	0.020	0.000	0.000	0.000	0.000
210	A	254	ALA	0	-0.011	0.000	37.194	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	255	PHE	0	0.009	-0.009	32.539	-0.106	-0.106	0.000	0.000	0.000	0.000
212	A	256	ALA	0	0.014	0.010	33.870	0.188	0.188	0.000	0.000	0.000	0.000
213	A	257	MET	0	-0.007	-0.002	28.881	-0.286	-0.286	0.000	0.000	0.000	0.000
214	A	258	GLU	-1	-0.770	-0.850	29.319	-9.005	-9.005	0.000	0.000	0.000	0.000
215	A	259	ARG	1	0.810	0.915	24.165	10.423	10.423	0.000	0.000	0.000	0.000
216	A	260	ASN	0	0.005	0.012	23.087	0.136	0.136	0.000	0.000	0.000	0.000
217	A	261	ALA	0	0.019	0.011	24.391	-0.195	-0.195	0.000	0.000	0.000	0.000
218	A	262	GLY	0	0.004	0.002	20.238	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	263	SER	0	-0.049	-0.031	19.148	-0.600	-0.600	0.000	0.000	0.000	0.000
220	A	264	GLY	0	-0.001	0.007	16.688	-0.666	-0.666	0.000	0.000	0.000	0.000
221	A	382	VAL	0	0.010	-0.010	36.382	0.050	0.050	0.000	0.000	0.000	0.000
222	A	383	ASN	0	-0.006	-0.024	35.752	-0.268	-0.268	0.000	0.000	0.000	0.000
223	A	384	SER	0	0.085	0.047	35.851	-0.191	-0.191	0.000	0.000	0.000	0.000
224	A	385	VAL	0	-0.036	-0.025	34.335	-0.116	-0.116	0.000	0.000	0.000	0.000
225	A	386	ILE	0	0.038	0.004	30.976	-0.244	-0.244	0.000	0.000	0.000	0.000
226	A	387	GLU	-1	-0.868	-0.917	32.123	-8.239	-8.239	0.000	0.000	0.000	0.000
227	A	388	LYS	1	0.851	0.948	31.957	8.716	8.716	0.000	0.000	0.000	0.000
228	A	389	MET	0	-0.033	-0.012	28.114	-0.386	-0.386	0.000	0.000	0.000	0.000
229	A	390	ASN	0	-0.037	-0.022	23.032	-0.341	-0.341	0.000	0.000	0.000	0.000
230	A	391	THR	0	0.013	0.000	22.463	0.204	0.204	0.000	0.000	0.000	0.000
231	A	392	GLN	0	0.011	0.012	21.941	-0.230	-0.230	0.000	0.000	0.000	0.000
232	A	393	PHE	0	-0.028	0.000	21.822	0.278	0.278	0.000	0.000	0.000	0.000

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