FMO DATABASE

FMODB ID: R92N8

Calculation Name: 4F15-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F15

Chain ID: D

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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3034226.749522
FMO2-HF: Nuclear repulsion	2937298.168084
FMO2-HF: Total energy	-96928.581438
FMO2-MP2: Total energy	-97213.024389

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(D:43:LYS)

Summations of interaction energy for fragment #1(D: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.
-46.979	-44.817	-0.035	-0.98	-1.148	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.981 / q_NPA : 0.976

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	D	45	ARG	1	0.989	0.998	3.801	30.545	32.707	-0.035	-0.980	-1.148	-0.003
4	D	46	GLY	0	-0.006	-0.014	6.710	-2.628	-2.628	0.000	0.000	0.000	0.000
5	D	47	VAL	0	0.021	0.023	8.292	1.883	1.883	0.000	0.000	0.000	0.000
6	D	48	ALA	0	-0.005	-0.001	10.430	1.346	1.346	0.000	0.000	0.000	0.000
7	D	49	PRO	0	-0.045	-0.012	12.271	0.346	0.346	0.000	0.000	0.000	0.000
8	D	50	LEU	0	0.008	0.011	15.859	0.106	0.106	0.000	0.000	0.000	0.000
9	D	51	HIS	0	0.000	-0.003	10.638	-0.399	-0.399	0.000	0.000	0.000	0.000
10	D	52	LEU	0	-0.052	-0.039	15.920	0.750	0.750	0.000	0.000	0.000	0.000
11	D	53	GLY	0	0.000	-0.003	18.196	-0.576	-0.576	0.000	0.000	0.000	0.000
12	D	54	LYN	0	-0.029	0.026	19.842	-0.150	-0.150	0.000	0.000	0.000	0.000
13	D	55	CYS	0	-0.153	0.002	22.218	-0.174	-0.174	0.000	0.000	0.000	0.000
14	D	56	ASN	0	0.042	0.026	20.383	-0.493	-0.493	0.000	0.000	0.000	0.000
15	D	57	ILE	0	0.064	0.011	20.446	0.788	0.788	0.000	0.000	0.000	0.000
16	D	58	ALA	0	-0.049	-0.022	23.130	0.550	0.550	0.000	0.000	0.000	0.000
17	D	59	GLY	0	0.092	0.028	25.298	0.522	0.522	0.000	0.000	0.000	0.000
18	D	60	TRP	0	0.010	-0.050	23.818	0.396	0.396	0.000	0.000	0.000	0.000
19	D	61	ILE	0	-0.046	-0.016	26.455	0.403	0.403	0.000	0.000	0.000	0.000
20	D	62	LEU	0	0.024	0.006	28.147	0.519	0.519	0.000	0.000	0.000	0.000
21	D	63	GLY	0	-0.065	-0.032	29.900	0.488	0.488	0.000	0.000	0.000	0.000
22	D	64	ASN	0	0.091	0.027	28.802	0.615	0.615	0.000	0.000	0.000	0.000
23	D	65	PRO	0	0.031	-0.002	30.123	-0.200	-0.200	0.000	0.000	0.000	0.000
24	D	66	GLU	-1	-0.873	-0.934	25.067	-12.288	-12.288	0.000	0.000	0.000	0.000
25	D	68	GLU	-1	-0.953	-0.981	27.418	-9.821	-9.821	0.000	0.000	0.000	0.000
26	D	69	SER	0	0.015	-0.012	22.866	-0.080	-0.080	0.000	0.000	0.000	0.000
27	D	70	LEU	0	-0.007	0.008	20.084	0.119	0.119	0.000	0.000	0.000	0.000
28	D	71	SER	0	-0.043	-0.012	23.349	-0.312	-0.312	0.000	0.000	0.000	0.000
29	D	72	THR	0	0.015	-0.003	25.312	-0.061	-0.061	0.000	0.000	0.000	0.000
30	D	73	ALA	0	0.016	0.001	27.182	0.247	0.247	0.000	0.000	0.000	0.000
31	D	74	SER	0	-0.047	-0.029	24.299	-0.166	-0.166	0.000	0.000	0.000	0.000
32	D	75	SER	0	-0.088	-0.053	24.235	-0.268	-0.268	0.000	0.000	0.000	0.000
33	D	76	TRP	0	-0.058	-0.014	18.588	-0.128	-0.128	0.000	0.000	0.000	0.000
34	D	77	SER	0	0.033	0.020	14.937	0.230	0.230	0.000	0.000	0.000	0.000
35	D	78	TYR	0	0.017	-0.011	10.210	-0.200	-0.200	0.000	0.000	0.000	0.000
36	D	79	ILE	0	0.051	0.030	16.075	-0.564	-0.564	0.000	0.000	0.000	0.000
37	D	80	VAL	0	0.027	0.017	12.168	-1.471	-1.471	0.000	0.000	0.000	0.000
38	D	81	GLU	-1	-0.810	-0.907	14.765	-15.041	-15.041	0.000	0.000	0.000	0.000
39	D	82	THR	0	0.013	-0.018	14.533	-1.447	-1.447	0.000	0.000	0.000	0.000
40	D	83	SER	0	-0.026	0.016	16.089	1.102	1.102	0.000	0.000	0.000	0.000
41	D	84	SER	0	0.067	0.035	18.141	-0.262	-0.262	0.000	0.000	0.000	0.000
42	D	85	SER	0	-0.031	-0.027	20.422	0.527	0.527	0.000	0.000	0.000	0.000
43	D	86	ASP	-1	-0.860	-0.908	22.466	-13.592	-13.592	0.000	0.000	0.000	0.000
44	D	87	ASN	0	-0.152	-0.078	24.298	0.584	0.584	0.000	0.000	0.000	0.000
45	D	88	GLY	0	0.016	-0.002	24.644	0.499	0.499	0.000	0.000	0.000	0.000
46	D	89	THR	0	0.019	-0.003	25.874	0.094	0.094	0.000	0.000	0.000	0.000
47	D	90	CYS	0	-0.046	0.008	29.250	-0.111	-0.111	0.000	0.000	0.000	0.000
48	D	91	TYR	0	0.082	-0.088	31.628	0.222	0.222	0.000	0.000	0.000	0.000
49	D	92	PRO	0	0.098	0.074	32.342	-0.163	-0.163	0.000	0.000	0.000	0.000
50	D	93	GLY	0	0.019	-0.004	32.020	0.409	0.409	0.000	0.000	0.000	0.000
51	D	94	ASP	-1	-0.853	-0.914	30.967	-10.033	-10.033	0.000	0.000	0.000	0.000
52	D	95	PHE	0	-0.045	-0.013	28.150	0.240	0.240	0.000	0.000	0.000	0.000
53	D	96	ILE	0	-0.041	-0.029	29.283	-0.268	-0.268	0.000	0.000	0.000	0.000
54	D	97	ASP	-1	-0.837	-0.931	29.522	-9.873	-9.873	0.000	0.000	0.000	0.000
55	D	98	TYR	0	-0.004	-0.002	22.165	-0.323	-0.323	0.000	0.000	0.000	0.000
56	D	99	GLU	-1	-0.854	-0.908	23.627	-12.225	-12.225	0.000	0.000	0.000	0.000
57	D	100	GLU	-1	-0.927	-0.958	24.250	-10.734	-10.734	0.000	0.000	0.000	0.000
58	D	101	LEU	0	-0.015	-0.034	25.889	-0.222	-0.222	0.000	0.000	0.000	0.000
59	D	102	ARG	1	0.806	0.901	18.282	15.782	15.782	0.000	0.000	0.000	0.000
60	D	103	GLU	-1	-0.914	-0.953	21.150	-13.557	-13.557	0.000	0.000	0.000	0.000
61	D	104	GLN	0	0.109	0.120	22.203	-0.272	-0.272	0.000	0.000	0.000	0.000
62	D	105	LEU	0	-0.115	-0.082	23.669	0.348	0.348	0.000	0.000	0.000	0.000
63	D	106	SER	0	-0.097	-0.102	19.140	-0.530	-0.530	0.000	0.000	0.000	0.000
64	D	107	SER	0	-0.005	-0.016	20.409	-0.190	-0.190	0.000	0.000	0.000	0.000
65	D	108	VAL	0	-0.021	0.018	22.080	0.445	0.445	0.000	0.000	0.000	0.000
66	D	109	SER	0	0.082	0.091	24.159	-0.249	-0.249	0.000	0.000	0.000	0.000
67	D	110	SER	0	0.022	-0.005	26.775	0.120	0.120	0.000	0.000	0.000	0.000
68	D	111	PHE	0	0.007	-0.021	27.623	-0.119	-0.119	0.000	0.000	0.000	0.000
69	D	112	GLU	-1	-0.927	-0.965	29.764	-8.602	-8.602	0.000	0.000	0.000	0.000
70	D	113	ARG	1	0.966	1.003	32.259	9.697	9.697	0.000	0.000	0.000	0.000
71	D	114	PHE	0	-0.019	-0.005	33.931	0.218	0.218	0.000	0.000	0.000	0.000
72	D	115	GLU	-1	-0.926	-0.977	37.677	-7.583	-7.583	0.000	0.000	0.000	0.000
73	D	116	ILE	0	-0.053	-0.004	40.007	0.189	0.189	0.000	0.000	0.000	0.000
74	D	117	PHE	0	0.004	-0.012	41.923	0.199	0.199	0.000	0.000	0.000	0.000
75	D	118	PRO	0	0.025	0.035	43.700	-0.103	-0.103	0.000	0.000	0.000	0.000
76	D	119	LYS	1	0.882	0.921	43.418	7.292	7.292	0.000	0.000	0.000	0.000
77	D	120	THR	0	-0.050	-0.039	45.432	0.104	0.104	0.000	0.000	0.000	0.000
78	D	121	SER	0	0.062	0.022	48.768	0.024	0.024	0.000	0.000	0.000	0.000
79	D	122	SER	0	0.012	0.017	47.331	0.152	0.152	0.000	0.000	0.000	0.000
80	D	123	TRP	0	-0.029	-0.027	45.017	0.155	0.155	0.000	0.000	0.000	0.000
81	D	124	PRO	0	0.023	0.025	50.965	0.023	0.023	0.000	0.000	0.000	0.000
82	D	125	ASN	0	-0.060	-0.059	54.133	0.078	0.078	0.000	0.000	0.000	0.000
83	D	126	HIS	0	0.051	-0.002	50.811	0.039	0.039	0.000	0.000	0.000	0.000
84	D	127	ASP	-1	-0.871	-0.906	50.116	-6.444	-6.444	0.000	0.000	0.000	0.000
85	D	128	SER	0	0.108	0.049	47.124	-0.181	-0.181	0.000	0.000	0.000	0.000
86	D	129	ASN	0	-0.082	-0.067	46.204	-0.292	-0.292	0.000	0.000	0.000	0.000
87	D	130	LYS	1	0.939	0.969	46.645	6.262	6.262	0.000	0.000	0.000	0.000
88	D	131	GLY	0	0.025	0.027	43.453	-0.027	-0.027	0.000	0.000	0.000	0.000
89	D	132	VAL	0	-0.024	0.002	40.969	-0.197	-0.197	0.000	0.000	0.000	0.000
90	D	133	THR	0	-0.008	-0.006	38.124	0.137	0.137	0.000	0.000	0.000	0.000
91	D	134	ALA	0	-0.013	-0.032	39.200	-0.091	-0.091	0.000	0.000	0.000	0.000
92	D	135	ALA	0	-0.012	0.005	34.930	-0.153	-0.153	0.000	0.000	0.000	0.000
93	D	137	PRO	0	-0.004	0.013	34.201	0.234	0.234	0.000	0.000	0.000	0.000
94	D	138	HIS	0	-0.017	0.003	33.886	-0.258	-0.258	0.000	0.000	0.000	0.000
95	D	139	ALA	0	0.029	0.025	35.262	0.207	0.207	0.000	0.000	0.000	0.000
96	D	140	GLY	0	-0.025	-0.007	36.878	0.201	0.201	0.000	0.000	0.000	0.000
97	D	141	ALA	0	-0.008	-0.020	39.338	-0.081	-0.081	0.000	0.000	0.000	0.000
98	D	142	LYS	1	1.013	1.011	38.765	7.190	7.190	0.000	0.000	0.000	0.000
99	D	143	SER	0	0.024	0.015	37.043	0.324	0.324	0.000	0.000	0.000	0.000
100	D	144	PHE	0	0.051	0.003	37.104	0.010	0.010	0.000	0.000	0.000	0.000
101	D	145	TYR	0	-0.211	-0.083	31.358	-0.156	-0.156	0.000	0.000	0.000	0.000
102	D	146	LYS	1	0.913	0.985	33.940	8.834	8.834	0.000	0.000	0.000	0.000
103	D	147	ASN	0	-0.008	-0.030	31.643	0.500	0.500	0.000	0.000	0.000	0.000
104	D	148	LEU	0	-0.029	0.051	35.290	0.158	0.158	0.000	0.000	0.000	0.000
105	D	149	ILE	0	-0.069	-0.020	38.274	0.098	0.098	0.000	0.000	0.000	0.000
106	D	150	TRP	0	0.039	0.022	39.979	-0.022	-0.022	0.000	0.000	0.000	0.000
107	D	151	LEU	0	-0.047	-0.022	42.489	0.133	0.133	0.000	0.000	0.000	0.000
108	D	152	VAL	0	0.016	0.026	46.114	0.035	0.035	0.000	0.000	0.000	0.000
109	D	153	LYS	1	0.888	0.987	48.906	6.039	6.039	0.000	0.000	0.000	0.000
110	D	154	LYS	1	0.885	0.970	52.685	5.789	5.789	0.000	0.000	0.000	0.000
111	D	155	GLY	0	-0.007	-0.001	54.722	0.089	0.089	0.000	0.000	0.000	0.000
112	D	156	ASN	0	-0.037	-0.047	56.843	-0.027	-0.027	0.000	0.000	0.000	0.000
113	D	157	SER	0	0.057	0.024	57.006	0.040	0.040	0.000	0.000	0.000	0.000
114	D	158	TYR	0	0.033	0.017	49.041	-0.114	-0.114	0.000	0.000	0.000	0.000
115	D	159	PRO	0	-0.091	-0.027	54.878	0.023	0.023	0.000	0.000	0.000	0.000
116	D	160	LYS	1	1.031	1.020	54.177	5.498	5.498	0.000	0.000	0.000	0.000
117	D	161	LEU	0	-0.069	-0.025	47.811	0.077	0.077	0.000	0.000	0.000	0.000
118	D	162	SER	0	0.023	0.014	50.981	-0.074	-0.074	0.000	0.000	0.000	0.000
119	D	163	LYS	1	0.930	0.960	48.273	6.322	6.322	0.000	0.000	0.000	0.000
120	D	164	SER	0	0.004	-0.002	46.962	-0.068	-0.068	0.000	0.000	0.000	0.000
121	D	165	TYR	0	0.036	0.016	41.033	0.005	0.005	0.000	0.000	0.000	0.000
122	D	166	ILE	0	-0.009	-0.019	44.717	-0.016	-0.016	0.000	0.000	0.000	0.000
123	D	167	ASN	0	-0.040	0.015	39.216	0.034	0.034	0.000	0.000	0.000	0.000
124	D	168	ASP	-1	-0.817	-0.908	43.185	-6.983	-6.983	0.000	0.000	0.000	0.000
125	D	169	LYS	1	0.835	0.942	37.756	8.198	8.198	0.000	0.000	0.000	0.000
126	D	170	GLY	0	0.038	0.017	39.793	0.067	0.067	0.000	0.000	0.000	0.000
127	D	171	LYS	1	0.816	0.897	32.352	9.335	9.335	0.000	0.000	0.000	0.000
128	D	172	GLU	-1	-0.833	-0.909	32.255	-9.552	-9.552	0.000	0.000	0.000	0.000
129	D	173	VAL	0	-0.080	-0.044	33.982	-0.243	-0.243	0.000	0.000	0.000	0.000
130	D	174	LEU	0	0.016	0.023	29.725	0.060	0.060	0.000	0.000	0.000	0.000
131	D	175	VAL	0	-0.065	-0.041	33.888	0.014	0.014	0.000	0.000	0.000	0.000
132	D	176	LEU	0	0.051	0.018	30.638	-0.085	-0.085	0.000	0.000	0.000	0.000
133	D	177	TRP	0	-0.055	-0.015	35.313	0.218	0.218	0.000	0.000	0.000	0.000
134	D	178	GLY	0	0.058	0.025	36.639	-0.268	-0.268	0.000	0.000	0.000	0.000
135	D	179	ILE	0	-0.043	-0.029	38.273	0.273	0.273	0.000	0.000	0.000	0.000
136	D	180	HIS	0	0.008	0.067	39.933	-0.249	-0.249	0.000	0.000	0.000	0.000
137	D	181	HIS	0	-0.036	0.013	40.046	0.411	0.411	0.000	0.000	0.000	0.000
138	D	182	PRO	0	-0.052	-0.009	42.775	-0.096	-0.096	0.000	0.000	0.000	0.000
139	D	183	SER	0	0.043	-0.033	44.687	-0.049	-0.049	0.000	0.000	0.000	0.000
140	D	184	THR	0	0.040	0.020	45.489	0.114	0.114	0.000	0.000	0.000	0.000
141	D	185	SER	0	0.027	0.014	49.239	-0.014	-0.014	0.000	0.000	0.000	0.000
142	D	186	ALA	0	0.070	0.024	51.930	0.064	0.064	0.000	0.000	0.000	0.000
143	D	187	ASP	-1	-0.752	-0.806	45.304	-7.099	-7.099	0.000	0.000	0.000	0.000
144	D	188	GLN	0	0.023	-0.034	48.979	-0.126	-0.126	0.000	0.000	0.000	0.000
145	D	189	GLN	0	-0.064	-0.017	49.979	0.084	0.084	0.000	0.000	0.000	0.000
146	D	190	SER	0	-0.057	-0.067	50.611	0.124	0.124	0.000	0.000	0.000	0.000
147	D	191	LEU	0	-0.061	-0.034	45.604	0.004	0.004	0.000	0.000	0.000	0.000
148	D	192	TYR	0	0.064	0.023	44.575	0.047	0.047	0.000	0.000	0.000	0.000
149	D	193	GLN	0	-0.038	-0.005	51.319	0.012	0.012	0.000	0.000	0.000	0.000
150	D	194	ASN	0	-0.040	-0.036	53.489	0.139	0.139	0.000	0.000	0.000	0.000
151	D	195	ALA	0	0.007	0.023	53.014	-0.129	-0.129	0.000	0.000	0.000	0.000
152	D	196	ASP	-1	-0.881	-0.935	52.949	-6.110	-6.110	0.000	0.000	0.000	0.000
153	D	197	ALA	0	0.019	0.000	50.084	0.046	0.046	0.000	0.000	0.000	0.000
154	D	198	TYR	0	-0.077	-0.068	48.743	-0.082	-0.082	0.000	0.000	0.000	0.000
155	D	199	VAL	0	0.029	0.005	44.559	0.100	0.100	0.000	0.000	0.000	0.000
156	D	200	PHE	0	-0.040	0.002	45.710	-0.126	-0.126	0.000	0.000	0.000	0.000
157	D	201	VAL	0	0.008	-0.012	41.546	-0.147	-0.147	0.000	0.000	0.000	0.000
158	D	202	GLY	0	0.044	-0.009	43.729	0.177	0.177	0.000	0.000	0.000	0.000
159	D	203	SER	0	-0.065	-0.014	42.273	-0.240	-0.240	0.000	0.000	0.000	0.000
160	D	204	SER	0	-0.041	-0.104	43.274	0.150	0.150	0.000	0.000	0.000	0.000
161	D	205	ARG	1	0.920	0.962	35.739	8.437	8.437	0.000	0.000	0.000	0.000
162	D	206	TYR	0	0.058	0.027	37.522	-0.226	-0.226	0.000	0.000	0.000	0.000
163	D	207	SER	0	0.018	0.019	40.477	0.196	0.196	0.000	0.000	0.000	0.000
164	D	208	LYS	1	0.946	0.989	37.704	8.389	8.389	0.000	0.000	0.000	0.000
165	D	209	LYS	1	0.935	0.954	42.903	6.772	6.772	0.000	0.000	0.000	0.000
166	D	210	PHE	0	0.020	0.014	39.012	-0.048	-0.048	0.000	0.000	0.000	0.000
167	D	211	LYS	1	0.884	0.945	44.209	6.709	6.709	0.000	0.000	0.000	0.000
168	D	212	PRO	0	0.026	-0.001	44.716	-0.160	-0.160	0.000	0.000	0.000	0.000
169	D	213	GLU	-1	-0.891	-0.947	43.605	-7.140	-7.140	0.000	0.000	0.000	0.000
170	D	214	ILE	0	-0.074	-0.007	44.772	-0.112	-0.112	0.000	0.000	0.000	0.000
171	D	215	ALA	0	0.034	0.018	44.152	0.106	0.106	0.000	0.000	0.000	0.000
172	D	216	ILE	0	-0.018	-0.002	43.751	-0.104	-0.104	0.000	0.000	0.000	0.000
173	D	217	ARG	1	0.807	0.904	38.756	7.691	7.691	0.000	0.000	0.000	0.000
174	D	218	PRO	0	0.043	0.016	36.605	0.083	0.083	0.000	0.000	0.000	0.000
175	D	219	LYS	1	0.929	1.002	38.418	7.529	7.529	0.000	0.000	0.000	0.000
176	D	220	VAL	0	-0.002	0.003	33.077	-0.086	-0.086	0.000	0.000	0.000	0.000
177	D	221	ARG	1	0.897	0.959	29.128	10.385	10.385	0.000	0.000	0.000	0.000
178	D	222	ASP	-1	-0.927	-1.002	36.523	-7.374	-7.374	0.000	0.000	0.000	0.000
179	D	223	GLN	0	0.028	0.014	37.315	0.210	0.210	0.000	0.000	0.000	0.000
180	D	224	GLU	-1	-0.837	-0.927	38.856	-7.455	-7.455	0.000	0.000	0.000	0.000
181	D	225	GLY	0	0.055	0.056	41.098	0.062	0.062	0.000	0.000	0.000	0.000
182	D	226	ARG	1	0.805	0.861	35.408	8.493	8.493	0.000	0.000	0.000	0.000
183	D	227	MET	0	-0.055	-0.029	35.269	0.357	0.357	0.000	0.000	0.000	0.000
184	D	228	ASN	0	0.029	0.032	34.864	-0.430	-0.430	0.000	0.000	0.000	0.000
185	D	229	TYR	0	0.022	-0.026	31.978	0.337	0.337	0.000	0.000	0.000	0.000
186	D	230	TYR	0	0.017	0.004	33.270	-0.077	-0.077	0.000	0.000	0.000	0.000
187	D	231	TRP	0	0.071	0.007	30.158	0.170	0.170	0.000	0.000	0.000	0.000
188	D	232	THR	0	-0.007	-0.013	34.401	0.177	0.177	0.000	0.000	0.000	0.000
189	D	233	LEU	0	0.047	0.014	31.205	-0.107	-0.107	0.000	0.000	0.000	0.000
190	D	234	VAL	0	-0.065	-0.017	35.537	0.200	0.200	0.000	0.000	0.000	0.000
191	D	235	GLU	-1	-0.820	-0.930	35.132	-8.968	-8.968	0.000	0.000	0.000	0.000
192	D	236	PRO	0	-0.052	-0.040	37.966	0.215	0.215	0.000	0.000	0.000	0.000
193	D	237	GLY	0	0.003	0.005	40.876	0.120	0.120	0.000	0.000	0.000	0.000
194	D	238	ASP	-1	-0.775	-0.812	42.547	-7.037	-7.037	0.000	0.000	0.000	0.000
195	D	239	LYS	1	0.916	0.956	43.299	6.380	6.380	0.000	0.000	0.000	0.000
196	D	240	ILE	0	0.001	0.024	39.829	0.037	0.037	0.000	0.000	0.000	0.000
197	D	241	THR	0	-0.035	-0.028	43.641	0.042	0.042	0.000	0.000	0.000	0.000
198	D	242	PHE	0	0.027	0.021	40.427	-0.021	-0.021	0.000	0.000	0.000	0.000
199	D	243	GLU	-1	-0.899	-0.965	46.299	-6.080	-6.080	0.000	0.000	0.000	0.000
200	D	244	ALA	0	-0.030	-0.008	47.320	-0.099	-0.099	0.000	0.000	0.000	0.000
201	D	245	THR	0	-0.051	-0.009	49.362	0.146	0.146	0.000	0.000	0.000	0.000
202	D	246	GLY	0	0.006	-0.009	49.462	0.112	0.112	0.000	0.000	0.000	0.000
203	D	247	ASN	0	-0.008	-0.035	45.020	0.064	0.064	0.000	0.000	0.000	0.000
204	D	248	LEU	0	-0.006	0.018	42.329	-0.182	-0.182	0.000	0.000	0.000	0.000
205	D	249	VAL	0	-0.033	-0.013	38.842	0.146	0.146	0.000	0.000	0.000	0.000
206	D	250	VAL	0	0.000	-0.002	40.739	-0.125	-0.125	0.000	0.000	0.000	0.000
207	D	251	PRO	0	0.079	0.007	38.670	-0.071	-0.071	0.000	0.000	0.000	0.000
208	D	252	ARG	1	0.822	0.894	38.606	8.411	8.411	0.000	0.000	0.000	0.000
209	D	253	TYR	0	-0.040	-0.033	35.930	0.125	0.125	0.000	0.000	0.000	0.000
210	D	254	ALA	0	-0.027	-0.006	35.920	-0.036	-0.036	0.000	0.000	0.000	0.000
211	D	255	PHE	0	-0.002	-0.006	30.864	-0.084	-0.084	0.000	0.000	0.000	0.000
212	D	256	ALA	0	0.015	0.018	33.134	0.183	0.183	0.000	0.000	0.000	0.000
213	D	257	MET	0	-0.027	0.002	26.498	-0.221	-0.221	0.000	0.000	0.000	0.000
214	D	258	GLU	-1	-0.894	-0.950	29.132	-9.694	-9.694	0.000	0.000	0.000	0.000
215	D	259	ARG	1	0.906	0.962	23.143	12.029	12.029	0.000	0.000	0.000	0.000
216	D	260	ASN	0	0.083	0.038	21.998	0.323	0.323	0.000	0.000	0.000	0.000
217	D	261	ALA	0	-0.001	-0.001	23.844	-0.301	-0.301	0.000	0.000	0.000	0.000
218	D	262	GLY	0	-0.019	-0.001	20.456	-0.149	-0.149	0.000	0.000	0.000	0.000
219	D	263	SER	0	0.050	0.027	19.114	-0.500	-0.500	0.000	0.000	0.000	0.000
220	D	264	GLY	0	-0.013	-0.003	16.092	-0.645	-0.645	0.000	0.000	0.000	0.000
221	D	383	ASN	0	-0.037	-0.035	37.648	0.043	0.043	0.000	0.000	0.000	0.000
222	D	384	SER	0	0.055	0.027	37.013	-0.206	-0.206	0.000	0.000	0.000	0.000
223	D	385	VAL	0	-0.013	-0.017	33.006	-0.103	-0.103	0.000	0.000	0.000	0.000
224	D	386	ILE	0	0.021	0.003	31.983	-0.223	-0.223	0.000	0.000	0.000	0.000
225	D	387	GLU	-1	-0.873	-0.922	33.097	-7.865	-7.865	0.000	0.000	0.000	0.000
226	D	388	LYS	1	0.774	0.900	30.090	9.059	9.059	0.000	0.000	0.000	0.000
227	D	389	MET	0	-0.020	-0.008	28.308	-0.377	-0.377	0.000	0.000	0.000	0.000
228	D	390	ASN	0	0.005	0.014	25.960	0.027	0.027	0.000	0.000	0.000	0.000
229	D	391	THR	0	0.052	-0.004	25.391	0.452	0.452	0.000	0.000	0.000	0.000
230	D	392	GLN	0	-0.005	0.036	22.501	-0.040	-0.040	0.000	0.000	0.000	0.000
231	D	414	VAL	0	-0.059	-0.043	17.801	-0.135	-0.135	0.000	0.000	0.000	0.000
232	D	415	ASP	-1	-0.923	-0.969	15.863	-17.176	-17.176	0.000	0.000	0.000	0.000
233	D	416	ASP	-1	-0.908	-0.961	11.901	-19.338	-19.338	0.000	0.000	0.000	0.000
234	D	417	GLY	0	0.045	0.026	14.894	0.425	0.425	0.000	0.000	0.000	0.000
235	D	418	PHE	0	-0.058	-0.037	16.001	0.456	0.456	0.000	0.000	0.000	0.000
236	D	419	LEU	0	0.040	0.016	16.808	0.772	0.772	0.000	0.000	0.000	0.000
237	D	420	ASP	-1	-0.867	-0.904	16.636	-13.133	-13.133	0.000	0.000	0.000	0.000
238	D	421	ILE	0	-0.021	-0.010	18.613	0.525	0.525	0.000	0.000	0.000	0.000
239	D	422	TRP	0	-0.005	-0.011	20.936	0.652	0.652	0.000	0.000	0.000	0.000
240	D	423	THR	0	0.017	0.000	18.465	0.459	0.459	0.000	0.000	0.000	0.000
241	D	424	TYR	0	-0.002	0.002	21.544	0.336	0.336	0.000	0.000	0.000	0.000
242	D	425	ASN	0	-0.074	-0.052	22.953	0.611	0.611	0.000	0.000	0.000	0.000
243	D	426	ALA	0	-0.122	-0.066	25.096	0.357	0.357	0.000	0.000	0.000	0.000
244	D	427	GLU	-1	-1.021	-0.986	23.246	-10.655	-10.655	0.000	0.000	0.000	0.000

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