FMO DATABASE

FMODB ID: QY67Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3030959.977201
FMO2-HF: Nuclear repulsion	2934027.794082
FMO2-HF: Total energy	-96932.183119
FMO2-MP2: Total energy	-97216.145936

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.
-46.962	-44.829	-0.033	-0.962	-1.138	-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 : 0.975

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	0.986	0.996	3.801	30.160	32.293	-0.033	-0.962	-1.138	-0.003
4	D	46	GLY	0	0.000	-0.015	6.666	-2.612	-2.612	0.000	0.000	0.000	0.000
5	D	47	VAL	0	0.012	0.019	8.317	1.843	1.843	0.000	0.000	0.000	0.000
6	D	48	ALA	0	-0.005	0.005	10.618	1.315	1.315	0.000	0.000	0.000	0.000
7	D	49	PRO	0	-0.042	-0.018	12.415	0.319	0.319	0.000	0.000	0.000	0.000
8	D	50	LEU	0	0.010	0.016	16.142	0.086	0.086	0.000	0.000	0.000	0.000
9	D	51	HIS	0	0.018	0.006	10.722	-0.349	-0.349	0.000	0.000	0.000	0.000
10	D	52	LEU	0	-0.059	-0.038	16.320	0.747	0.747	0.000	0.000	0.000	0.000
11	D	53	GLY	0	0.002	0.002	18.388	-0.559	-0.559	0.000	0.000	0.000	0.000
12	D	54	LYN	0	-0.033	0.007	20.046	-0.100	-0.100	0.000	0.000	0.000	0.000
13	D	55	CYS	0	-0.123	-0.023	22.359	-0.235	-0.235	0.000	0.000	0.000	0.000
14	D	56	ASN	0	0.046	0.047	20.539	-0.252	-0.252	0.000	0.000	0.000	0.000
15	D	57	ILE	0	0.052	0.002	20.290	0.769	0.769	0.000	0.000	0.000	0.000
16	D	58	ALA	0	-0.032	-0.010	23.279	0.547	0.547	0.000	0.000	0.000	0.000
17	D	59	GLY	0	0.096	0.032	25.435	0.516	0.516	0.000	0.000	0.000	0.000
18	D	60	TRP	0	0.014	-0.035	24.008	0.404	0.404	0.000	0.000	0.000	0.000
19	D	61	ILE	0	-0.052	-0.013	26.627	0.404	0.404	0.000	0.000	0.000	0.000
20	D	62	LEU	0	0.020	0.011	28.326	0.497	0.497	0.000	0.000	0.000	0.000
21	D	63	GLY	0	-0.067	-0.035	30.075	0.468	0.468	0.000	0.000	0.000	0.000
22	D	64	ASN	0	0.019	-0.011	28.537	0.694	0.694	0.000	0.000	0.000	0.000
23	D	65	PRO	0	0.034	-0.001	30.289	-0.197	-0.197	0.000	0.000	0.000	0.000
24	D	66	GLU	-1	-0.897	-0.932	25.601	-12.054	-12.054	0.000	0.000	0.000	0.000
25	D	68	GLU	-1	-0.921	-0.967	27.600	-9.601	-9.601	0.000	0.000	0.000	0.000
26	D	69	SER	0	0.019	-0.011	23.677	-0.040	-0.040	0.000	0.000	0.000	0.000
27	D	70	LEU	0	-0.028	-0.002	20.513	0.087	0.087	0.000	0.000	0.000	0.000
28	D	71	SER	0	-0.012	0.004	23.892	-0.317	-0.317	0.000	0.000	0.000	0.000
29	D	72	THR	0	0.020	-0.003	25.735	-0.082	-0.082	0.000	0.000	0.000	0.000
30	D	73	ALA	0	-0.001	-0.004	27.689	0.241	0.241	0.000	0.000	0.000	0.000
31	D	74	SER	0	-0.044	-0.025	24.431	-0.143	-0.143	0.000	0.000	0.000	0.000
32	D	75	SER	0	-0.047	-0.008	24.126	-0.234	-0.234	0.000	0.000	0.000	0.000
33	D	76	TRP	0	-0.041	-0.024	19.096	-0.102	-0.102	0.000	0.000	0.000	0.000
34	D	77	SER	0	0.024	0.012	15.239	0.125	0.125	0.000	0.000	0.000	0.000
35	D	78	TYR	0	0.001	-0.010	10.053	-0.103	-0.103	0.000	0.000	0.000	0.000
36	D	79	ILE	0	0.044	0.034	16.149	-0.528	-0.528	0.000	0.000	0.000	0.000
37	D	80	VAL	0	0.014	0.005	12.299	-1.447	-1.447	0.000	0.000	0.000	0.000
38	D	81	GLU	-1	-0.756	-0.853	14.926	-14.998	-14.998	0.000	0.000	0.000	0.000
39	D	82	THR	0	0.030	0.027	14.664	-1.593	-1.593	0.000	0.000	0.000	0.000
40	D	83	SER	0	-0.032	-0.034	16.166	1.069	1.069	0.000	0.000	0.000	0.000
41	D	84	SER	0	0.061	0.028	18.209	-0.304	-0.304	0.000	0.000	0.000	0.000
42	D	85	SER	0	-0.042	-0.024	20.627	0.607	0.607	0.000	0.000	0.000	0.000
43	D	86	ASP	-1	-0.855	-0.896	22.439	-13.534	-13.534	0.000	0.000	0.000	0.000
44	D	87	ASN	0	-0.136	-0.078	24.335	0.390	0.390	0.000	0.000	0.000	0.000
45	D	88	GLY	0	0.032	0.011	24.709	0.501	0.501	0.000	0.000	0.000	0.000
46	D	89	THR	0	-0.009	0.009	25.940	0.019	0.019	0.000	0.000	0.000	0.000
47	D	90	CYS	0	0.017	0.014	29.332	-0.068	-0.068	0.000	0.000	0.000	0.000
48	D	91	TYR	0	-0.016	-0.034	31.710	0.140	0.140	0.000	0.000	0.000	0.000
49	D	92	PRO	0	0.017	0.022	32.385	-0.177	-0.177	0.000	0.000	0.000	0.000
50	D	93	GLY	0	0.046	0.000	32.056	0.404	0.404	0.000	0.000	0.000	0.000
51	D	94	ASP	-1	-0.826	-0.888	31.006	-9.996	-9.996	0.000	0.000	0.000	0.000
52	D	95	PHE	0	-0.042	-0.015	28.117	0.250	0.250	0.000	0.000	0.000	0.000
53	D	96	ILE	0	-0.060	-0.033	29.238	-0.263	-0.263	0.000	0.000	0.000	0.000
54	D	97	ASP	-1	-0.825	-0.923	29.304	-9.790	-9.790	0.000	0.000	0.000	0.000
55	D	98	TYR	0	-0.017	-0.012	22.132	-0.278	-0.278	0.000	0.000	0.000	0.000
56	D	99	GLU	-1	-0.859	-0.915	23.620	-12.290	-12.290	0.000	0.000	0.000	0.000
57	D	100	GLU	-1	-0.914	-0.963	24.220	-10.741	-10.741	0.000	0.000	0.000	0.000
58	D	101	LEU	0	0.003	-0.015	25.954	-0.222	-0.222	0.000	0.000	0.000	0.000
59	D	102	ARG	1	0.783	0.874	17.796	16.017	16.017	0.000	0.000	0.000	0.000
60	D	103	GLU	-1	-0.832	-0.867	21.036	-13.936	-13.936	0.000	0.000	0.000	0.000
61	D	104	GLN	0	0.100	0.056	22.363	-0.186	-0.186	0.000	0.000	0.000	0.000
62	D	105	LEU	0	-0.070	-0.050	23.718	0.339	0.339	0.000	0.000	0.000	0.000
63	D	106	SER	0	-0.051	-0.039	19.368	-0.648	-0.648	0.000	0.000	0.000	0.000
64	D	107	SER	0	-0.026	-0.015	20.513	-0.171	-0.171	0.000	0.000	0.000	0.000
65	D	108	VAL	0	-0.027	0.009	22.165	0.419	0.419	0.000	0.000	0.000	0.000
66	D	109	SER	0	0.025	0.003	24.211	-0.223	-0.223	0.000	0.000	0.000	0.000
67	D	110	SER	0	0.010	-0.008	26.823	0.098	0.098	0.000	0.000	0.000	0.000
68	D	111	PHE	0	0.010	-0.017	27.662	-0.120	-0.120	0.000	0.000	0.000	0.000
69	D	112	GLU	-1	-0.859	-0.911	29.811	-8.452	-8.452	0.000	0.000	0.000	0.000
70	D	113	ARG	1	0.964	0.998	32.309	9.727	9.727	0.000	0.000	0.000	0.000
71	D	114	PHE	0	0.002	0.005	34.272	0.200	0.200	0.000	0.000	0.000	0.000
72	D	115	GLU	-1	-0.901	-0.964	37.991	-7.743	-7.743	0.000	0.000	0.000	0.000
73	D	116	ILE	0	-0.053	-0.001	39.960	0.186	0.186	0.000	0.000	0.000	0.000
74	D	117	PHE	0	0.004	-0.017	42.151	0.213	0.213	0.000	0.000	0.000	0.000
75	D	118	PRO	0	0.022	0.029	44.000	-0.103	-0.103	0.000	0.000	0.000	0.000
76	D	119	LYS	1	0.894	0.926	43.825	7.198	7.198	0.000	0.000	0.000	0.000
77	D	120	THR	0	-0.051	-0.050	45.620	0.106	0.106	0.000	0.000	0.000	0.000
78	D	121	SER	0	0.046	0.024	48.962	0.029	0.029	0.000	0.000	0.000	0.000
79	D	122	SER	0	0.016	0.015	47.604	0.150	0.150	0.000	0.000	0.000	0.000
80	D	123	TRP	0	-0.012	-0.017	45.088	0.142	0.142	0.000	0.000	0.000	0.000
81	D	124	PRO	0	0.017	0.018	51.133	0.026	0.026	0.000	0.000	0.000	0.000
82	D	125	ASN	0	-0.047	-0.040	54.320	0.069	0.069	0.000	0.000	0.000	0.000
83	D	126	HIS	0	0.041	0.008	50.948	0.034	0.034	0.000	0.000	0.000	0.000
84	D	127	ASP	-1	-0.845	-0.898	50.888	-6.352	-6.352	0.000	0.000	0.000	0.000
85	D	128	SER	0	0.082	0.036	47.012	-0.141	-0.141	0.000	0.000	0.000	0.000
86	D	129	ASN	0	-0.035	-0.018	46.359	-0.320	-0.320	0.000	0.000	0.000	0.000
87	D	130	LYS	1	0.883	0.928	46.787	6.209	6.209	0.000	0.000	0.000	0.000
88	D	131	GLY	0	0.025	0.029	43.580	-0.024	-0.024	0.000	0.000	0.000	0.000
89	D	132	VAL	0	-0.047	-0.007	41.074	-0.181	-0.181	0.000	0.000	0.000	0.000
90	D	133	THR	0	0.007	-0.004	38.073	0.099	0.099	0.000	0.000	0.000	0.000
91	D	134	ALA	0	-0.005	-0.015	39.298	-0.082	-0.082	0.000	0.000	0.000	0.000
92	D	135	ALA	0	-0.017	0.004	35.068	-0.156	-0.156	0.000	0.000	0.000	0.000
93	D	137	PRO	0	-0.013	0.007	34.266	0.231	0.231	0.000	0.000	0.000	0.000
94	D	138	HIS	0	-0.064	-0.024	33.790	-0.164	-0.164	0.000	0.000	0.000	0.000
95	D	139	ALA	0	0.032	0.033	35.322	0.205	0.205	0.000	0.000	0.000	0.000
96	D	140	GLY	0	-0.026	-0.009	37.016	0.200	0.200	0.000	0.000	0.000	0.000
97	D	141	ALA	0	-0.011	-0.022	39.455	-0.080	-0.080	0.000	0.000	0.000	0.000
98	D	142	LYS	1	0.976	0.995	38.873	7.140	7.140	0.000	0.000	0.000	0.000
99	D	143	SER	0	0.065	0.032	37.110	0.328	0.328	0.000	0.000	0.000	0.000
100	D	144	PHE	0	0.053	0.008	37.262	0.009	0.009	0.000	0.000	0.000	0.000
101	D	145	TYR	0	0.010	-0.016	31.168	-0.198	-0.198	0.000	0.000	0.000	0.000
102	D	146	LYS	1	0.884	0.966	34.050	8.867	8.867	0.000	0.000	0.000	0.000
103	D	147	ASN	0	-0.026	-0.048	31.612	0.462	0.462	0.000	0.000	0.000	0.000
104	D	148	LEU	0	-0.008	0.029	34.824	0.153	0.153	0.000	0.000	0.000	0.000
105	D	149	ILE	0	-0.042	-0.017	38.434	0.103	0.103	0.000	0.000	0.000	0.000
106	D	150	TRP	0	0.008	0.005	40.109	-0.009	-0.009	0.000	0.000	0.000	0.000
107	D	151	LEU	0	-0.042	-0.018	42.614	0.142	0.142	0.000	0.000	0.000	0.000
108	D	152	VAL	0	0.000	0.016	46.239	0.033	0.033	0.000	0.000	0.000	0.000
109	D	153	LYS	1	0.831	0.951	49.019	6.090	6.090	0.000	0.000	0.000	0.000
110	D	154	LYS	1	0.894	0.959	52.799	5.820	5.820	0.000	0.000	0.000	0.000
111	D	155	GLY	0	-0.016	-0.012	54.849	0.087	0.087	0.000	0.000	0.000	0.000
112	D	156	ASN	0	-0.033	-0.033	56.935	-0.026	-0.026	0.000	0.000	0.000	0.000
113	D	157	SER	0	0.044	0.024	57.102	0.048	0.048	0.000	0.000	0.000	0.000
114	D	158	TYR	0	0.037	0.012	48.265	-0.071	-0.071	0.000	0.000	0.000	0.000
115	D	159	PRO	0	-0.061	-0.013	54.989	0.016	0.016	0.000	0.000	0.000	0.000
116	D	160	LYS	1	1.018	1.008	54.187	5.452	5.452	0.000	0.000	0.000	0.000
117	D	161	LEU	0	-0.057	-0.013	47.873	0.070	0.070	0.000	0.000	0.000	0.000
118	D	162	SER	0	-0.007	-0.022	50.962	-0.083	-0.083	0.000	0.000	0.000	0.000
119	D	163	LYS	1	0.874	0.929	48.136	6.335	6.335	0.000	0.000	0.000	0.000
120	D	164	SER	0	0.019	0.000	47.087	-0.055	-0.055	0.000	0.000	0.000	0.000
121	D	165	TYR	0	0.030	0.006	40.743	-0.035	-0.035	0.000	0.000	0.000	0.000
122	D	166	ILE	0	-0.007	-0.015	44.849	-0.016	-0.016	0.000	0.000	0.000	0.000
123	D	167	ASN	0	-0.044	-0.008	39.063	0.003	0.003	0.000	0.000	0.000	0.000
124	D	168	ASP	-1	-0.870	-0.925	43.289	-7.004	-7.004	0.000	0.000	0.000	0.000
125	D	169	LYS	1	0.811	0.905	37.706	8.263	8.263	0.000	0.000	0.000	0.000
126	D	170	GLY	0	0.025	0.010	39.746	0.069	0.069	0.000	0.000	0.000	0.000
127	D	171	LYS	1	0.790	0.881	32.359	9.305	9.305	0.000	0.000	0.000	0.000
128	D	172	GLU	-1	-0.843	-0.916	31.721	-9.725	-9.725	0.000	0.000	0.000	0.000
129	D	173	VAL	0	-0.071	-0.041	34.093	-0.231	-0.231	0.000	0.000	0.000	0.000
130	D	174	LEU	0	0.017	0.023	29.767	0.061	0.061	0.000	0.000	0.000	0.000
131	D	175	VAL	0	-0.053	-0.036	34.026	0.019	0.019	0.000	0.000	0.000	0.000
132	D	176	LEU	0	0.055	0.021	30.614	-0.077	-0.077	0.000	0.000	0.000	0.000
133	D	177	TRP	0	-0.059	-0.018	35.299	0.191	0.191	0.000	0.000	0.000	0.000
134	D	178	GLY	0	0.058	0.024	36.633	-0.274	-0.274	0.000	0.000	0.000	0.000
135	D	179	ILE	0	-0.064	-0.033	38.326	0.274	0.274	0.000	0.000	0.000	0.000
136	D	180	HIS	0	0.040	0.035	39.999	-0.247	-0.247	0.000	0.000	0.000	0.000
137	D	181	HIS	0	0.002	0.017	39.953	0.430	0.430	0.000	0.000	0.000	0.000
138	D	182	PRO	0	-0.073	-0.026	42.804	-0.090	-0.090	0.000	0.000	0.000	0.000
139	D	183	SER	0	0.054	-0.007	44.373	-0.062	-0.062	0.000	0.000	0.000	0.000
140	D	184	THR	0	0.038	0.008	45.501	0.121	0.121	0.000	0.000	0.000	0.000
141	D	185	SER	0	0.023	0.017	49.250	-0.011	-0.011	0.000	0.000	0.000	0.000
142	D	186	ALA	0	0.036	0.016	52.113	0.061	0.061	0.000	0.000	0.000	0.000
143	D	187	ASP	-1	-0.751	-0.840	45.450	-7.092	-7.092	0.000	0.000	0.000	0.000
144	D	188	GLN	0	0.038	-0.010	48.767	-0.132	-0.132	0.000	0.000	0.000	0.000
145	D	189	GLN	0	-0.043	-0.007	50.028	0.067	0.067	0.000	0.000	0.000	0.000
146	D	190	SER	0	-0.015	-0.033	50.696	0.131	0.131	0.000	0.000	0.000	0.000
147	D	191	LEU	0	-0.041	-0.028	45.757	0.001	0.001	0.000	0.000	0.000	0.000
148	D	192	TYR	0	0.073	0.032	44.673	0.052	0.052	0.000	0.000	0.000	0.000
149	D	193	GLN	0	-0.084	-0.026	51.406	0.027	0.027	0.000	0.000	0.000	0.000
150	D	194	ASN	0	-0.003	-0.017	53.554	0.158	0.158	0.000	0.000	0.000	0.000
151	D	195	ALA	0	0.012	0.018	53.077	-0.126	-0.126	0.000	0.000	0.000	0.000
152	D	196	ASP	-1	-0.838	-0.894	52.994	-6.220	-6.220	0.000	0.000	0.000	0.000
153	D	197	ALA	0	0.024	0.011	50.159	0.050	0.050	0.000	0.000	0.000	0.000
154	D	198	TYR	0	-0.008	-0.040	48.690	-0.051	-0.051	0.000	0.000	0.000	0.000
155	D	199	VAL	0	0.013	0.002	44.263	0.096	0.096	0.000	0.000	0.000	0.000
156	D	200	PHE	0	-0.048	-0.008	45.676	-0.111	-0.111	0.000	0.000	0.000	0.000
157	D	201	VAL	0	0.010	-0.007	41.598	-0.133	-0.133	0.000	0.000	0.000	0.000
158	D	202	GLY	0	0.011	-0.021	43.733	0.176	0.176	0.000	0.000	0.000	0.000
159	D	203	SER	0	-0.053	-0.007	42.356	-0.236	-0.236	0.000	0.000	0.000	0.000
160	D	204	SER	0	-0.014	-0.040	43.394	0.118	0.118	0.000	0.000	0.000	0.000
161	D	205	ARG	1	0.928	0.967	35.808	8.434	8.434	0.000	0.000	0.000	0.000
162	D	206	TYR	0	0.056	0.022	36.766	-0.112	-0.112	0.000	0.000	0.000	0.000
163	D	207	SER	0	0.033	0.018	40.499	0.192	0.192	0.000	0.000	0.000	0.000
164	D	208	LYS	1	0.950	0.982	37.028	8.540	8.540	0.000	0.000	0.000	0.000
165	D	209	LYS	1	0.943	0.962	42.868	6.688	6.688	0.000	0.000	0.000	0.000
166	D	210	PHE	0	0.024	0.019	38.878	-0.046	-0.046	0.000	0.000	0.000	0.000
167	D	211	LYS	1	0.820	0.902	44.167	6.507	6.507	0.000	0.000	0.000	0.000
168	D	212	PRO	0	-0.002	0.001	44.654	-0.158	-0.158	0.000	0.000	0.000	0.000
169	D	213	GLU	-1	-0.843	-0.916	43.059	-7.405	-7.405	0.000	0.000	0.000	0.000
170	D	214	ILE	0	-0.068	-0.011	44.787	-0.106	-0.106	0.000	0.000	0.000	0.000
171	D	215	ALA	0	0.040	0.021	44.114	0.121	0.121	0.000	0.000	0.000	0.000
172	D	216	ILE	0	-0.013	-0.004	43.967	-0.090	-0.090	0.000	0.000	0.000	0.000
173	D	217	ARG	1	0.785	0.884	38.802	7.687	7.687	0.000	0.000	0.000	0.000
174	D	218	PRO	0	0.050	0.009	36.807	0.082	0.082	0.000	0.000	0.000	0.000
175	D	219	LYS	1	0.858	0.951	38.399	7.332	7.332	0.000	0.000	0.000	0.000
176	D	220	VAL	0	0.006	0.008	33.052	-0.094	-0.094	0.000	0.000	0.000	0.000
177	D	221	ARG	1	0.841	0.922	28.876	10.501	10.501	0.000	0.000	0.000	0.000
178	D	222	ASP	-1	-0.890	-0.970	36.544	-7.392	-7.392	0.000	0.000	0.000	0.000
179	D	223	GLN	0	-0.010	-0.017	37.643	0.254	0.254	0.000	0.000	0.000	0.000
180	D	224	GLU	-1	-0.815	-0.900	38.862	-7.450	-7.450	0.000	0.000	0.000	0.000
181	D	225	GLY	0	0.053	0.058	41.121	0.059	0.059	0.000	0.000	0.000	0.000
182	D	226	ARG	1	0.799	0.866	35.243	8.543	8.543	0.000	0.000	0.000	0.000
183	D	227	MET	0	-0.068	-0.029	35.305	0.336	0.336	0.000	0.000	0.000	0.000
184	D	228	ASN	0	-0.030	-0.002	34.902	-0.250	-0.250	0.000	0.000	0.000	0.000
185	D	229	TYR	0	0.022	-0.016	31.959	0.306	0.306	0.000	0.000	0.000	0.000
186	D	230	TYR	0	0.014	-0.001	33.235	-0.093	-0.093	0.000	0.000	0.000	0.000
187	D	231	TRP	0	0.032	-0.003	29.952	0.120	0.120	0.000	0.000	0.000	0.000
188	D	232	THR	0	-0.024	-0.019	34.381	0.158	0.158	0.000	0.000	0.000	0.000
189	D	233	LEU	0	0.063	0.020	31.397	-0.103	-0.103	0.000	0.000	0.000	0.000
190	D	234	VAL	0	-0.060	-0.018	35.700	0.201	0.201	0.000	0.000	0.000	0.000
191	D	235	GLU	-1	-0.830	-0.932	35.734	-8.876	-8.876	0.000	0.000	0.000	0.000
192	D	236	PRO	0	-0.039	-0.023	37.956	0.208	0.208	0.000	0.000	0.000	0.000
193	D	237	GLY	0	-0.003	0.000	40.915	0.122	0.122	0.000	0.000	0.000	0.000
194	D	238	ASP	-1	-0.836	-0.889	42.612	-7.034	-7.034	0.000	0.000	0.000	0.000
195	D	239	LYS	1	0.923	0.957	43.439	6.348	6.348	0.000	0.000	0.000	0.000
196	D	240	ILE	0	0.007	0.026	39.891	0.038	0.038	0.000	0.000	0.000	0.000
197	D	241	THR	0	-0.035	-0.013	43.800	0.082	0.082	0.000	0.000	0.000	0.000
198	D	242	PHE	0	0.040	0.028	40.334	-0.026	-0.026	0.000	0.000	0.000	0.000
199	D	243	GLU	-1	-0.843	-0.921	46.281	-6.031	-6.031	0.000	0.000	0.000	0.000
200	D	244	ALA	0	-0.035	-0.006	47.277	-0.103	-0.103	0.000	0.000	0.000	0.000
201	D	245	THR	0	-0.051	-0.022	49.334	0.109	0.109	0.000	0.000	0.000	0.000
202	D	246	GLY	0	0.014	-0.003	49.550	0.112	0.112	0.000	0.000	0.000	0.000
203	D	247	ASN	0	-0.033	-0.050	45.126	0.070	0.070	0.000	0.000	0.000	0.000
204	D	248	LEU	0	0.010	0.027	42.413	-0.188	-0.188	0.000	0.000	0.000	0.000
205	D	249	VAL	0	-0.047	-0.023	38.917	0.147	0.147	0.000	0.000	0.000	0.000
206	D	250	VAL	0	-0.014	-0.005	40.849	-0.132	-0.132	0.000	0.000	0.000	0.000
207	D	251	PRO	0	0.095	0.042	38.505	-0.085	-0.085	0.000	0.000	0.000	0.000
208	D	252	ARG	1	0.815	0.914	38.853	8.328	8.328	0.000	0.000	0.000	0.000
209	D	253	TYR	0	-0.022	-0.029	36.239	0.074	0.074	0.000	0.000	0.000	0.000
210	D	254	ALA	0	-0.026	-0.010	36.111	-0.042	-0.042	0.000	0.000	0.000	0.000
211	D	255	PHE	0	0.005	-0.004	30.913	-0.102	-0.102	0.000	0.000	0.000	0.000
212	D	256	ALA	0	0.006	0.011	33.207	0.178	0.178	0.000	0.000	0.000	0.000
213	D	257	MET	0	-0.023	0.006	26.910	-0.223	-0.223	0.000	0.000	0.000	0.000
214	D	258	GLU	-1	-0.821	-0.877	29.221	-9.543	-9.543	0.000	0.000	0.000	0.000
215	D	259	ARG	1	0.850	0.904	23.231	11.916	11.916	0.000	0.000	0.000	0.000
216	D	260	ASN	0	0.036	0.020	21.286	0.389	0.389	0.000	0.000	0.000	0.000
217	D	261	ALA	0	0.007	0.001	23.804	-0.295	-0.295	0.000	0.000	0.000	0.000
218	D	262	GLY	0	-0.024	-0.006	20.420	-0.136	-0.136	0.000	0.000	0.000	0.000
219	D	263	SER	0	-0.021	-0.022	19.077	-0.595	-0.595	0.000	0.000	0.000	0.000
220	D	264	GLY	0	0.011	0.005	16.056	-0.743	-0.743	0.000	0.000	0.000	0.000
221	D	383	ASN	0	-0.037	-0.043	37.574	0.054	0.054	0.000	0.000	0.000	0.000
222	D	384	SER	0	0.054	0.028	36.971	-0.202	-0.202	0.000	0.000	0.000	0.000
223	D	385	VAL	0	-0.013	-0.016	32.967	-0.102	-0.102	0.000	0.000	0.000	0.000
224	D	386	ILE	0	0.025	0.005	31.974	-0.222	-0.222	0.000	0.000	0.000	0.000
225	D	387	GLU	-1	-0.867	-0.919	33.052	-7.851	-7.851	0.000	0.000	0.000	0.000
226	D	388	LYS	1	0.757	0.894	30.159	8.994	8.994	0.000	0.000	0.000	0.000
227	D	389	MET	0	-0.010	-0.002	28.276	-0.369	-0.369	0.000	0.000	0.000	0.000
228	D	390	ASN	0	0.011	0.004	26.082	0.012	0.012	0.000	0.000	0.000	0.000
229	D	391	THR	0	0.091	0.031	25.259	0.438	0.438	0.000	0.000	0.000	0.000
230	D	392	GLN	0	-0.061	0.001	22.493	-0.155	-0.155	0.000	0.000	0.000	0.000
231	D	414	VAL	0	-0.023	-0.015	17.762	0.164	0.164	0.000	0.000	0.000	0.000
232	D	415	ASP	-1	-0.951	-0.991	15.865	-16.900	-16.900	0.000	0.000	0.000	0.000
233	D	416	ASP	-1	-0.915	-0.968	11.771	-19.205	-19.205	0.000	0.000	0.000	0.000
234	D	417	GLY	0	0.042	0.030	14.843	0.401	0.401	0.000	0.000	0.000	0.000
235	D	418	PHE	0	-0.057	-0.040	15.957	0.466	0.466	0.000	0.000	0.000	0.000
236	D	419	LEU	0	0.048	0.023	16.638	0.756	0.756	0.000	0.000	0.000	0.000
237	D	420	ASP	-1	-0.870	-0.909	16.553	-13.108	-13.108	0.000	0.000	0.000	0.000
238	D	421	ILE	0	-0.019	-0.008	18.575	0.519	0.519	0.000	0.000	0.000	0.000
239	D	422	TRP	0	-0.011	-0.009	20.890	0.652	0.652	0.000	0.000	0.000	0.000
240	D	423	THR	0	0.029	0.009	18.382	0.454	0.454	0.000	0.000	0.000	0.000
241	D	424	TYR	0	0.002	0.003	21.511	0.318	0.318	0.000	0.000	0.000	0.000
242	D	425	ASN	0	-0.080	-0.055	22.922	0.610	0.610	0.000	0.000	0.000	0.000
243	D	426	ALA	0	-0.107	-0.053	24.987	0.348	0.348	0.000	0.000	0.000	0.000
244	D	427	GLU	-1	-1.041	-0.998	23.245	-10.484	-10.484	0.000	0.000	0.000	0.000

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