FMO DATABASE

FMODB ID: KGMG3

Calculation Name: 3B8P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q04866

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	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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2004019.833114
FMO2-HF: Nuclear repulsion	1923481.582466
FMO2-HF: Total energy	-80538.250648
FMO2-MP2: Total energy	-80778.398343

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:54:GLU)

Summations of interaction energy for fragment #1(A:54:GLU)

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.
-0.011000000000017	4.576	6.844	-5.201	-6.231	0.024

Interaction energy analysis for fragmet #1(A:54:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.863 / q_NPA : -0.929

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	56	TRP	0	-0.016	-0.018	2.674	-4.830	-2.356	0.292	-1.079	-1.687	-0.002
4	A	57	THR	0	-0.031	-0.013	6.405	-2.179	-2.179	0.000	0.000	0.000	0.000
5	A	58	SER	0	-0.029	-0.036	10.114	-1.112	-1.112	0.000	0.000	0.000	0.000
6	A	59	THR	0	0.047	-0.008	12.761	-0.063	-0.063	0.000	0.000	0.000	0.000
7	A	60	ALA	0	0.023	0.012	16.335	-0.255	-0.255	0.000	0.000	0.000	0.000
8	A	61	ILE	0	-0.014	-0.002	19.793	0.047	0.047	0.000	0.000	0.000	0.000
9	A	62	ILE	0	0.035	0.020	23.262	-0.295	-0.295	0.000	0.000	0.000	0.000
10	A	63	THR	0	0.017	-0.013	25.953	-0.104	-0.104	0.000	0.000	0.000	0.000
11	A	64	GLN	0	0.039	0.018	29.659	0.072	0.072	0.000	0.000	0.000	0.000
12	A	65	PRO	0	-0.028	0.020	32.822	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	66	ASP	-1	-0.839	-0.923	33.988	8.398	8.398	0.000	0.000	0.000	0.000
14	A	67	ALA	0	0.053	0.003	36.678	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	68	ALA	0	0.016	0.009	38.701	-0.088	-0.088	0.000	0.000	0.000	0.000
16	A	69	GLN	0	0.006	-0.006	31.778	-0.104	-0.104	0.000	0.000	0.000	0.000
17	A	70	VAL	0	0.037	0.023	37.246	0.079	0.079	0.000	0.000	0.000	0.000
18	A	71	ALA	0	-0.029	-0.008	39.486	-0.167	-0.167	0.000	0.000	0.000	0.000
19	A	72	THR	0	0.022	-0.004	41.145	-0.192	-0.192	0.000	0.000	0.000	0.000
20	A	73	TYR	0	0.021	-0.011	40.172	-0.204	-0.204	0.000	0.000	0.000	0.000
21	A	74	THR	0	0.012	0.003	42.538	-0.098	-0.098	0.000	0.000	0.000	0.000
22	A	75	ASN	0	-0.037	-0.009	44.644	-0.188	-0.188	0.000	0.000	0.000	0.000
23	A	76	ALA	0	0.016	0.006	45.519	-0.161	-0.161	0.000	0.000	0.000	0.000
24	A	77	LEU	0	0.037	0.027	43.432	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	78	ASN	0	-0.034	-0.025	47.593	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	79	VAL	0	0.005	0.009	50.753	-0.132	-0.132	0.000	0.000	0.000	0.000
27	A	80	LEU	0	0.010	-0.003	48.419	-0.128	-0.128	0.000	0.000	0.000	0.000
28	A	81	TYR	0	-0.037	-0.014	48.720	-0.020	-0.020	0.000	0.000	0.000	0.000
29	A	82	GLY	0	-0.044	-0.026	52.892	-0.102	-0.102	0.000	0.000	0.000	0.000
30	A	83	GLY	0	-0.061	-0.021	53.735	0.038	0.038	0.000	0.000	0.000	0.000
31	A	84	ASN	0	-0.012	-0.022	52.824	0.124	0.124	0.000	0.000	0.000	0.000
32	A	85	ALA	0	0.002	0.019	49.656	0.122	0.122	0.000	0.000	0.000	0.000
33	A	86	PRO	0	0.013	0.017	45.213	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	87	LYS	1	0.937	0.967	45.737	-6.971	-6.971	0.000	0.000	0.000	0.000
35	A	88	ILE	0	0.054	0.013	41.967	0.150	0.150	0.000	0.000	0.000	0.000
36	A	89	SER	0	-0.047	-0.022	41.640	0.093	0.093	0.000	0.000	0.000	0.000
37	A	90	GLU	-1	-0.812	-0.915	40.672	7.299	7.299	0.000	0.000	0.000	0.000
38	A	91	VAL	0	0.002	0.020	39.858	0.201	0.201	0.000	0.000	0.000	0.000
39	A	92	GLN	0	-0.057	-0.051	37.407	0.023	0.023	0.000	0.000	0.000	0.000
40	A	93	ALA	0	0.019	0.018	36.122	0.311	0.311	0.000	0.000	0.000	0.000
41	A	94	ASN	0	-0.014	-0.013	35.927	0.313	0.313	0.000	0.000	0.000	0.000
42	A	95	PHE	0	0.048	0.022	34.462	0.203	0.203	0.000	0.000	0.000	0.000
43	A	96	ILE	0	0.038	0.022	29.072	0.274	0.274	0.000	0.000	0.000	0.000
44	A	97	SER	0	-0.069	-0.022	30.910	0.340	0.340	0.000	0.000	0.000	0.000
45	A	98	ARG	1	0.793	0.861	31.338	-8.419	-8.419	0.000	0.000	0.000	0.000
46	A	99	PHE	0	0.015	0.012	24.248	0.332	0.332	0.000	0.000	0.000	0.000
47	A	100	SER	0	-0.057	-0.041	26.697	0.410	0.410	0.000	0.000	0.000	0.000
48	A	101	SER	0	0.014	0.012	26.412	0.393	0.393	0.000	0.000	0.000	0.000
49	A	102	ALA	0	0.073	0.047	26.939	0.309	0.309	0.000	0.000	0.000	0.000
50	A	103	PHE	0	0.042	0.003	19.563	0.618	0.618	0.000	0.000	0.000	0.000
51	A	104	SER	0	-0.092	-0.056	21.889	0.712	0.712	0.000	0.000	0.000	0.000
52	A	105	ALA	0	0.017	0.015	22.968	0.245	0.245	0.000	0.000	0.000	0.000
53	A	106	LEU	0	0.027	0.005	19.109	0.486	0.486	0.000	0.000	0.000	0.000
54	A	107	SER	0	-0.090	-0.058	18.062	0.719	0.719	0.000	0.000	0.000	0.000
55	A	108	GLU	-1	-0.911	-0.963	17.865	15.974	15.974	0.000	0.000	0.000	0.000
56	A	109	VAL	0	-0.033	-0.013	19.209	0.430	0.430	0.000	0.000	0.000	0.000
57	A	110	LEU	0	0.006	-0.013	15.037	0.502	0.502	0.000	0.000	0.000	0.000
58	A	111	ASP	-1	-0.779	-0.839	13.903	23.441	23.441	0.000	0.000	0.000	0.000
59	A	112	ASN	0	-0.074	-0.029	15.303	0.751	0.751	0.000	0.000	0.000	0.000
60	A	113	GLN	0	-0.020	-0.007	14.202	-1.626	-1.626	0.000	0.000	0.000	0.000
61	A	114	LYS	1	0.852	0.910	13.500	-20.906	-20.906	0.000	0.000	0.000	0.000
62	A	115	GLU	-1	-0.944	-0.970	10.005	26.815	26.815	0.000	0.000	0.000	0.000
63	A	116	ARG	1	0.788	0.870	10.098	-21.749	-21.749	0.000	0.000	0.000	0.000
64	A	117	GLU	-1	-0.722	-0.800	9.559	25.560	25.560	0.000	0.000	0.000	0.000
65	A	118	LYS	1	0.838	0.916	10.827	-22.434	-22.434	0.000	0.000	0.000	0.000
66	A	119	LEU	0	0.039	0.029	12.387	1.031	1.031	0.000	0.000	0.000	0.000
67	A	120	THR	0	0.005	0.008	15.411	-0.532	-0.532	0.000	0.000	0.000	0.000
68	A	121	ILE	0	0.029	0.008	18.043	-0.127	-0.127	0.000	0.000	0.000	0.000
69	A	122	GLU	-1	-0.814	-0.879	20.869	14.728	14.728	0.000	0.000	0.000	0.000
70	A	123	GLN	0	0.038	0.019	23.625	0.039	0.039	0.000	0.000	0.000	0.000
71	A	124	SER	0	0.003	-0.017	24.192	0.161	0.161	0.000	0.000	0.000	0.000
72	A	125	VAL	0	-0.003	0.009	25.500	0.153	0.153	0.000	0.000	0.000	0.000
73	A	126	LYS	1	0.792	0.883	22.254	-14.338	-14.338	0.000	0.000	0.000	0.000
74	A	127	GLY	0	0.035	0.018	28.586	-0.286	-0.286	0.000	0.000	0.000	0.000
75	A	128	GLN	0	-0.071	-0.027	31.330	-0.448	-0.448	0.000	0.000	0.000	0.000
76	A	129	ALA	0	-0.020	-0.006	31.086	0.286	0.286	0.000	0.000	0.000	0.000
77	A	130	LEU	0	0.012	0.017	30.405	0.268	0.268	0.000	0.000	0.000	0.000
78	A	131	PRO	0	-0.037	-0.029	27.194	-0.253	-0.253	0.000	0.000	0.000	0.000
79	A	132	LEU	0	0.045	0.024	25.526	0.116	0.116	0.000	0.000	0.000	0.000
80	A	133	SER	0	-0.019	-0.005	20.969	-0.174	-0.174	0.000	0.000	0.000	0.000
81	A	134	VAL	0	0.006	0.016	19.738	0.296	0.296	0.000	0.000	0.000	0.000
82	A	135	SER	0	-0.053	-0.028	14.862	0.581	0.581	0.000	0.000	0.000	0.000
83	A	136	TYR	0	-0.027	-0.041	10.962	0.360	0.360	0.000	0.000	0.000	0.000
84	A	137	VAL	0	0.001	0.014	7.250	0.587	0.587	0.000	0.000	0.000	0.000
85	A	138	SER	0	-0.003	0.011	7.050	0.079	0.079	0.000	0.000	0.000	0.000
86	A	139	THR	0	0.016	0.002	3.309	4.793	5.263	0.027	-0.152	-0.345	0.000
87	A	140	THR	0	-0.021	-0.040	3.369	2.142	3.004	0.058	-0.452	-0.469	-0.003
88	A	141	ALA	0	0.046	0.030	5.919	-1.111	-1.111	0.000	0.000	0.000	0.000
89	A	142	GLU	-1	-0.730	-0.860	8.166	23.151	23.151	0.000	0.000	0.000	0.000
90	A	143	GLY	0	-0.001	0.011	9.126	-1.471	-1.471	0.000	0.000	0.000	0.000
91	A	144	ALA	0	0.021	0.003	8.911	-1.326	-1.326	0.000	0.000	0.000	0.000
92	A	145	GLN	0	-0.052	-0.036	10.742	-1.086	-1.086	0.000	0.000	0.000	0.000
93	A	146	ARG	1	0.790	0.898	11.222	-21.928	-21.928	0.000	0.000	0.000	0.000
94	A	147	ARG	1	0.935	0.940	12.497	-19.647	-19.647	0.000	0.000	0.000	0.000
95	A	148	LEU	0	-0.044	-0.002	14.645	-0.947	-0.947	0.000	0.000	0.000	0.000
96	A	149	ALA	0	0.028	-0.008	16.348	-0.844	-0.844	0.000	0.000	0.000	0.000
97	A	150	GLU	-1	-0.892	-0.919	16.395	16.698	16.698	0.000	0.000	0.000	0.000
98	A	151	TYR	0	0.021	-0.027	14.120	-1.136	-1.136	0.000	0.000	0.000	0.000
99	A	152	ILE	0	-0.063	-0.013	19.453	-0.537	-0.537	0.000	0.000	0.000	0.000
100	A	153	GLN	0	-0.087	-0.058	22.145	-0.486	-0.486	0.000	0.000	0.000	0.000
101	A	154	GLN	0	0.012	0.008	20.597	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	155	VAL	0	0.025	0.022	22.794	-0.393	-0.393	0.000	0.000	0.000	0.000
103	A	156	ASP	-1	-0.791	-0.917	25.287	10.126	10.126	0.000	0.000	0.000	0.000
104	A	157	GLU	-1	-0.876	-0.929	27.104	11.021	11.021	0.000	0.000	0.000	0.000
105	A	158	GLU	-1	-0.956	-0.971	26.440	11.482	11.482	0.000	0.000	0.000	0.000
106	A	159	VAL	0	-0.026	-0.020	28.986	-0.373	-0.373	0.000	0.000	0.000	0.000
107	A	160	ALA	0	0.035	0.014	31.248	-0.387	-0.387	0.000	0.000	0.000	0.000
108	A	161	LYS	1	0.773	0.869	32.519	-8.995	-8.995	0.000	0.000	0.000	0.000
109	A	162	GLU	-1	-0.818	-0.906	33.484	9.050	9.050	0.000	0.000	0.000	0.000
110	A	163	LEU	0	0.037	0.034	34.854	-0.314	-0.314	0.000	0.000	0.000	0.000
111	A	164	GLU	-1	-0.847	-0.911	37.199	7.886	7.886	0.000	0.000	0.000	0.000
112	A	165	VAL	0	0.011	-0.007	37.596	-0.252	-0.252	0.000	0.000	0.000	0.000
113	A	166	ASP	-1	-0.764	-0.876	39.306	7.990	7.990	0.000	0.000	0.000	0.000
114	A	167	LEU	0	-0.084	-0.013	41.199	-0.239	-0.239	0.000	0.000	0.000	0.000
115	A	168	LYS	1	0.936	0.949	43.048	-7.402	-7.402	0.000	0.000	0.000	0.000
116	A	169	ASP	-1	-0.844	-0.908	43.666	7.079	7.079	0.000	0.000	0.000	0.000
117	A	170	ASN	0	-0.077	-0.064	44.673	-0.288	-0.288	0.000	0.000	0.000	0.000
118	A	171	ILE	0	-0.033	-0.013	46.837	-0.172	-0.172	0.000	0.000	0.000	0.000
119	A	172	THR	0	-0.051	-0.018	48.123	-0.216	-0.216	0.000	0.000	0.000	0.000
120	A	173	LEU	0	0.014	-0.006	48.545	-0.181	-0.181	0.000	0.000	0.000	0.000
121	A	174	GLN	0	-0.009	0.011	51.597	-0.144	-0.144	0.000	0.000	0.000	0.000
122	A	175	THR	0	-0.025	-0.021	53.286	-0.170	-0.170	0.000	0.000	0.000	0.000
123	A	176	LYS	1	0.818	0.915	54.851	-5.732	-5.732	0.000	0.000	0.000	0.000
124	A	177	THR	0	0.027	0.017	56.001	-0.121	-0.121	0.000	0.000	0.000	0.000
125	A	178	LEU	0	0.043	0.010	56.926	-0.128	-0.128	0.000	0.000	0.000	0.000
126	A	179	GLN	0	-0.014	0.008	59.008	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	180	GLU	-1	-0.770	-0.879	59.980	5.345	5.345	0.000	0.000	0.000	0.000
128	A	181	SER	0	-0.074	-0.032	62.304	-0.101	-0.101	0.000	0.000	0.000	0.000
129	A	182	LEU	0	-0.009	-0.019	63.402	-0.111	-0.111	0.000	0.000	0.000	0.000
130	A	183	GLU	-1	-0.880	-0.935	63.469	5.020	5.020	0.000	0.000	0.000	0.000
131	A	184	THR	0	-0.018	-0.007	66.117	-0.069	-0.069	0.000	0.000	0.000	0.000
132	A	185	GLN	0	-0.066	-0.042	68.179	-0.141	-0.141	0.000	0.000	0.000	0.000
133	A	186	GLU	-1	-0.875	-0.951	68.936	4.641	4.641	0.000	0.000	0.000	0.000
134	A	187	VAL	0	0.016	0.033	71.122	-0.049	-0.049	0.000	0.000	0.000	0.000
135	A	188	VAL	0	0.056	0.030	72.806	-0.070	-0.070	0.000	0.000	0.000	0.000
136	A	189	ALA	0	-0.100	-0.050	73.971	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	190	GLN	0	0.005	0.004	75.764	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	191	GLU	-1	-0.828	-0.925	76.650	4.206	4.206	0.000	0.000	0.000	0.000
139	A	192	GLN	0	-0.049	-0.028	78.595	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	193	LYS	1	0.836	0.898	77.172	-4.246	-4.246	0.000	0.000	0.000	0.000
141	A	194	ASP	-1	-0.828	-0.888	81.577	3.910	3.910	0.000	0.000	0.000	0.000
142	A	195	LEU	0	0.011	0.023	83.057	-0.053	-0.053	0.000	0.000	0.000	0.000
143	A	196	ARG	1	1.024	0.989	83.753	-3.923	-3.923	0.000	0.000	0.000	0.000
144	A	197	ILE	0	-0.026	0.001	85.856	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	198	LYS	1	0.817	0.877	85.092	-3.837	-3.837	0.000	0.000	0.000	0.000
146	A	199	GLN	0	-0.033	-0.001	86.505	0.012	0.012	0.000	0.000	0.000	0.000
147	A	200	ILE	0	-0.042	-0.020	89.455	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	201	GLU	-1	-0.836	-0.892	91.741	3.390	3.390	0.000	0.000	0.000	0.000
149	A	202	GLU	-1	-0.862	-0.881	93.495	3.459	3.459	0.000	0.000	0.000	0.000
150	A	203	ALA	0	-0.011	-0.012	95.174	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	204	LEU	0	0.003	-0.008	98.086	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	205	ARG	1	0.788	0.854	95.047	-3.415	-3.415	0.000	0.000	0.000	0.000
153	A	206	TYR	0	-0.031	-0.026	94.535	-0.011	-0.011	0.000	0.000	0.000	0.000
154	A	207	ALA	0	-0.051	-0.043	100.981	0.006	0.006	0.000	0.000	0.000	0.000
155	A	208	ASP	-1	-0.839	-0.900	100.883	3.145	3.145	0.000	0.000	0.000	0.000
156	A	209	GLU	-1	-0.882	-0.955	97.727	3.329	3.329	0.000	0.000	0.000	0.000
157	A	210	ALA	0	-0.027	-0.010	96.259	0.042	0.042	0.000	0.000	0.000	0.000
158	A	211	LYS	1	0.810	0.891	95.476	-3.330	-3.330	0.000	0.000	0.000	0.000
159	A	212	ILE	0	-0.025	0.002	95.159	0.017	0.017	0.000	0.000	0.000	0.000
160	A	213	THR	0	-0.068	-0.013	91.027	0.037	0.037	0.000	0.000	0.000	0.000
161	A	214	GLN	0	-0.012	0.005	90.761	0.022	0.022	0.000	0.000	0.000	0.000
162	A	247	PRO	0	0.017	-0.020	80.503	0.014	0.014	0.000	0.000	0.000	0.000
163	A	248	LEU	0	-0.039	-0.008	76.778	0.001	0.001	0.000	0.000	0.000	0.000
164	A	249	VAL	0	0.041	0.038	75.378	0.051	0.051	0.000	0.000	0.000	0.000
165	A	250	PHE	0	-0.006	-0.009	72.063	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	251	SER	0	0.034	0.011	71.388	0.001	0.001	0.000	0.000	0.000	0.000
167	A	252	PRO	0	0.047	0.010	69.795	0.043	0.043	0.000	0.000	0.000	0.000
168	A	253	ALA	0	0.011	0.014	67.114	0.075	0.075	0.000	0.000	0.000	0.000
169	A	254	TYR	0	0.032	-0.012	65.944	0.051	0.051	0.000	0.000	0.000	0.000
170	A	255	TYR	0	-0.022	-0.003	66.440	0.030	0.030	0.000	0.000	0.000	0.000
171	A	256	GLN	0	0.011	0.014	62.286	0.067	0.067	0.000	0.000	0.000	0.000
172	A	257	THR	0	0.016	0.007	61.390	0.085	0.085	0.000	0.000	0.000	0.000
173	A	258	LYS	1	0.857	0.921	61.187	-4.725	-4.725	0.000	0.000	0.000	0.000
174	A	259	GLN	0	-0.046	-0.011	59.643	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	260	THR	0	0.018	0.003	57.525	0.049	0.049	0.000	0.000	0.000	0.000
176	A	261	LEU	0	0.013	0.006	56.929	0.112	0.112	0.000	0.000	0.000	0.000
177	A	262	LEU	0	-0.006	0.006	57.403	0.052	0.052	0.000	0.000	0.000	0.000
178	A	263	ASP	-1	-0.826	-0.930	54.978	5.687	5.687	0.000	0.000	0.000	0.000
179	A	264	ILE	0	-0.036	-0.011	52.399	0.132	0.132	0.000	0.000	0.000	0.000
180	A	265	LYS	1	0.865	0.938	52.192	-5.534	-5.534	0.000	0.000	0.000	0.000
181	A	266	ASN	0	-0.112	-0.045	52.958	0.077	0.077	0.000	0.000	0.000	0.000
182	A	267	LEU	0	0.068	0.060	46.583	0.017	0.017	0.000	0.000	0.000	0.000
183	A	268	LYS	1	0.807	0.873	46.980	-6.173	-6.173	0.000	0.000	0.000	0.000
184	A	269	VAL	0	0.022	0.008	41.037	0.022	0.022	0.000	0.000	0.000	0.000
185	A	270	THR	0	-0.009	0.012	39.112	0.014	0.014	0.000	0.000	0.000	0.000
186	A	271	ALA	0	0.053	0.027	36.166	0.042	0.042	0.000	0.000	0.000	0.000
187	A	272	ASP	-1	-0.872	-0.930	34.909	8.745	8.745	0.000	0.000	0.000	0.000
188	A	273	THR	0	-0.147	-0.085	35.979	-0.068	-0.068	0.000	0.000	0.000	0.000
189	A	274	VAL	0	-0.035	-0.011	35.548	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	275	HIS	0	-0.033	-0.014	30.217	0.102	0.102	0.000	0.000	0.000	0.000
191	A	276	VAL	0	0.025	0.016	29.941	-0.188	-0.188	0.000	0.000	0.000	0.000
192	A	277	TYR	0	-0.064	-0.034	25.567	0.211	0.211	0.000	0.000	0.000	0.000
193	A	278	ARG	1	0.899	0.956	29.720	-9.480	-9.480	0.000	0.000	0.000	0.000
194	A	279	TYR	0	-0.025	-0.021	22.060	0.382	0.382	0.000	0.000	0.000	0.000
195	A	280	VAL	0	-0.048	-0.018	25.876	-0.429	-0.429	0.000	0.000	0.000	0.000
196	A	281	MET	0	-0.045	-0.022	19.091	-0.278	-0.278	0.000	0.000	0.000	0.000
197	A	282	LYS	1	0.980	0.989	21.168	-12.076	-12.076	0.000	0.000	0.000	0.000
198	A	283	PRO	0	0.010	0.009	16.728	0.123	0.123	0.000	0.000	0.000	0.000
199	A	284	THR	0	0.016	0.027	14.079	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	285	LEU	0	0.000	0.021	11.725	1.011	1.011	0.000	0.000	0.000	0.000
201	A	286	PRO	0	-0.066	-0.024	9.004	-0.690	-0.690	0.000	0.000	0.000	0.000
202	A	287	VAL	0	0.030	0.023	10.151	0.981	0.981	0.000	0.000	0.000	0.000
203	A	288	ARG	1	0.828	0.920	9.509	-24.449	-24.449	0.000	0.000	0.000	0.000
204	A	289	ARG	1	0.959	0.967	2.165	-68.185	-67.418	6.468	-3.515	-3.720	0.029
205	A	290	ASP	-1	-0.813	-0.908	6.946	32.416	32.416	0.000	0.000	0.000	0.000
206	A	291	SER	0	0.001	-0.012	5.792	7.736	7.750	-0.001	-0.003	-0.010	0.000
207	A	292	PRO	0	0.002	0.023	7.706	-3.690	-3.690	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:54:GLU)