FMO DATABASE

FMODB ID: QVJVY

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2004164.521115
FMO2-HF: Nuclear repulsion	1923627.87641
FMO2-HF: Total energy	-80536.644705
FMO2-MP2: Total energy	-80776.863798

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.
1.981	7.1009999999999	3.456	-3.835	-4.741	0.016

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 : -0.924 / q_NPA : -0.990

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	-0.008	-0.010	2.912	-3.474	-1.199	0.111	-0.948	-1.439	-0.001
4	A	57	THR	0	-0.047	-0.026	6.404	-1.941	-1.941	0.000	0.000	0.000	0.000
5	A	58	SER	0	-0.039	-0.043	10.111	-0.985	-0.985	0.000	0.000	0.000	0.000
6	A	59	THR	0	0.013	-0.017	12.753	-0.171	-0.171	0.000	0.000	0.000	0.000
7	A	60	ALA	0	0.042	0.016	16.330	-0.203	-0.203	0.000	0.000	0.000	0.000
8	A	61	ILE	0	-0.001	0.001	19.785	0.033	0.033	0.000	0.000	0.000	0.000
9	A	62	ILE	0	0.032	0.019	23.256	-0.280	-0.280	0.000	0.000	0.000	0.000
10	A	63	THR	0	0.017	-0.017	25.943	-0.104	-0.104	0.000	0.000	0.000	0.000
11	A	64	GLN	0	0.034	0.019	29.651	0.026	0.026	0.000	0.000	0.000	0.000
12	A	65	PRO	0	0.001	0.032	32.811	0.001	0.001	0.000	0.000	0.000	0.000
13	A	66	ASP	-1	-0.911	-0.962	33.975	8.347	8.347	0.000	0.000	0.000	0.000
14	A	67	ALA	0	0.053	0.002	36.665	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	68	ALA	0	0.006	0.002	38.742	-0.081	-0.081	0.000	0.000	0.000	0.000
16	A	69	GLN	0	0.029	0.005	32.436	0.033	0.033	0.000	0.000	0.000	0.000
17	A	70	VAL	0	0.027	0.022	37.223	0.061	0.061	0.000	0.000	0.000	0.000
18	A	71	ALA	0	-0.022	-0.008	39.470	-0.162	-0.162	0.000	0.000	0.000	0.000
19	A	72	THR	0	0.025	0.003	41.111	-0.190	-0.190	0.000	0.000	0.000	0.000
20	A	73	TYR	0	0.042	0.004	40.521	-0.195	-0.195	0.000	0.000	0.000	0.000
21	A	74	THR	0	-0.002	-0.001	42.635	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	75	ASN	0	-0.014	0.003	44.654	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	76	ALA	0	0.002	-0.005	45.696	-0.158	-0.158	0.000	0.000	0.000	0.000
24	A	77	LEU	0	0.029	0.028	43.495	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	78	ASN	0	-0.030	-0.022	47.665	-0.094	-0.094	0.000	0.000	0.000	0.000
26	A	79	VAL	0	0.004	0.004	50.840	-0.126	-0.126	0.000	0.000	0.000	0.000
27	A	80	LEU	0	0.009	-0.006	48.626	-0.125	-0.125	0.000	0.000	0.000	0.000
28	A	81	TYR	0	-0.050	-0.019	48.623	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	82	GLY	0	-0.050	-0.031	52.949	-0.099	-0.099	0.000	0.000	0.000	0.000
30	A	83	GLY	0	-0.066	-0.023	53.759	0.038	0.038	0.000	0.000	0.000	0.000
31	A	84	ASN	0	-0.011	-0.019	52.628	0.122	0.122	0.000	0.000	0.000	0.000
32	A	85	ALA	0	0.000	0.016	49.621	0.117	0.117	0.000	0.000	0.000	0.000
33	A	86	PRO	0	0.053	0.037	45.234	-0.039	-0.039	0.000	0.000	0.000	0.000
34	A	87	LYS	1	0.929	0.963	45.960	-6.821	-6.821	0.000	0.000	0.000	0.000
35	A	88	ILE	0	0.070	0.022	42.038	0.132	0.132	0.000	0.000	0.000	0.000
36	A	89	SER	0	-0.032	-0.018	41.665	0.078	0.078	0.000	0.000	0.000	0.000
37	A	90	GLU	-1	-0.894	-0.951	40.661	7.212	7.212	0.000	0.000	0.000	0.000
38	A	91	VAL	0	0.017	0.031	39.910	0.188	0.188	0.000	0.000	0.000	0.000
39	A	92	GLN	0	-0.067	-0.065	37.526	0.019	0.019	0.000	0.000	0.000	0.000
40	A	93	ALA	0	0.022	0.016	36.109	0.295	0.295	0.000	0.000	0.000	0.000
41	A	94	ASN	0	-0.022	-0.017	35.927	0.308	0.308	0.000	0.000	0.000	0.000
42	A	95	PHE	0	0.050	0.022	34.476	0.200	0.200	0.000	0.000	0.000	0.000
43	A	96	ILE	0	0.036	0.020	29.052	0.256	0.256	0.000	0.000	0.000	0.000
44	A	97	SER	0	-0.057	-0.024	30.957	0.456	0.456	0.000	0.000	0.000	0.000
45	A	98	ARG	1	0.827	0.895	31.543	-8.304	-8.304	0.000	0.000	0.000	0.000
46	A	99	PHE	0	0.028	0.022	24.313	0.304	0.304	0.000	0.000	0.000	0.000
47	A	100	SER	0	-0.073	-0.044	26.838	0.438	0.438	0.000	0.000	0.000	0.000
48	A	101	SER	0	0.032	0.009	26.721	0.512	0.512	0.000	0.000	0.000	0.000
49	A	102	ALA	0	0.069	0.045	27.150	0.278	0.278	0.000	0.000	0.000	0.000
50	A	103	PHE	0	0.032	-0.003	19.747	0.596	0.596	0.000	0.000	0.000	0.000
51	A	104	SER	0	-0.101	-0.050	22.179	0.751	0.751	0.000	0.000	0.000	0.000
52	A	105	ALA	0	0.040	0.026	23.367	0.239	0.239	0.000	0.000	0.000	0.000
53	A	106	LEU	0	0.019	0.004	18.978	0.449	0.449	0.000	0.000	0.000	0.000
54	A	107	SER	0	-0.096	-0.072	18.345	0.709	0.709	0.000	0.000	0.000	0.000
55	A	108	GLU	-1	-0.890	-0.950	18.287	15.297	15.297	0.000	0.000	0.000	0.000
56	A	109	VAL	0	-0.055	-0.015	19.610	0.374	0.374	0.000	0.000	0.000	0.000
57	A	110	LEU	0	0.004	-0.023	15.334	0.459	0.459	0.000	0.000	0.000	0.000
58	A	111	ASP	-1	-0.874	-0.917	14.313	22.118	22.118	0.000	0.000	0.000	0.000
59	A	112	ASN	0	-0.053	-0.026	15.648	1.089	1.089	0.000	0.000	0.000	0.000
60	A	113	GLN	0	-0.033	-0.013	14.306	-1.521	-1.521	0.000	0.000	0.000	0.000
61	A	114	LYS	1	0.859	0.919	13.659	-20.114	-20.114	0.000	0.000	0.000	0.000
62	A	115	GLU	-1	-0.948	-0.979	10.120	25.469	25.469	0.000	0.000	0.000	0.000
63	A	116	ARG	1	0.863	0.948	10.305	-21.557	-21.557	0.000	0.000	0.000	0.000
64	A	117	GLU	-1	-0.754	-0.821	10.049	23.923	23.923	0.000	0.000	0.000	0.000
65	A	118	LYS	1	0.851	0.932	11.276	-21.976	-21.976	0.000	0.000	0.000	0.000
66	A	119	LEU	0	0.053	0.028	12.772	0.956	0.956	0.000	0.000	0.000	0.000
67	A	120	THR	0	-0.008	0.009	15.715	-0.587	-0.587	0.000	0.000	0.000	0.000
68	A	121	ILE	0	0.023	0.006	18.350	-0.097	-0.097	0.000	0.000	0.000	0.000
69	A	122	GLU	-1	-0.831	-0.887	20.669	14.586	14.586	0.000	0.000	0.000	0.000
70	A	123	GLN	0	0.037	0.014	23.331	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	124	SER	0	-0.005	-0.017	24.350	0.384	0.384	0.000	0.000	0.000	0.000
72	A	125	VAL	0	-0.003	0.010	25.426	0.155	0.155	0.000	0.000	0.000	0.000
73	A	126	LYS	1	0.812	0.894	21.935	-13.980	-13.980	0.000	0.000	0.000	0.000
74	A	127	GLY	0	0.027	0.014	28.195	-0.266	-0.266	0.000	0.000	0.000	0.000
75	A	128	GLN	0	-0.065	-0.026	30.990	-0.485	-0.485	0.000	0.000	0.000	0.000
76	A	129	ALA	0	-0.017	-0.017	30.831	0.266	0.266	0.000	0.000	0.000	0.000
77	A	130	LEU	0	-0.001	0.017	30.382	0.254	0.254	0.000	0.000	0.000	0.000
78	A	131	PRO	0	-0.017	-0.006	27.170	-0.233	-0.233	0.000	0.000	0.000	0.000
79	A	132	LEU	0	0.030	0.025	25.387	0.122	0.122	0.000	0.000	0.000	0.000
80	A	133	SER	0	-0.014	-0.020	21.056	-0.123	-0.123	0.000	0.000	0.000	0.000
81	A	134	VAL	0	0.019	0.021	19.534	0.294	0.294	0.000	0.000	0.000	0.000
82	A	135	SER	0	-0.046	-0.025	14.835	0.653	0.653	0.000	0.000	0.000	0.000
83	A	136	TYR	0	-0.025	-0.050	11.110	0.341	0.341	0.000	0.000	0.000	0.000
84	A	137	VAL	0	0.017	0.021	7.234	0.553	0.553	0.000	0.000	0.000	0.000
85	A	138	SER	0	-0.041	-0.016	7.086	0.358	0.358	0.000	0.000	0.000	0.000
86	A	139	THR	0	0.059	0.028	3.508	4.515	4.808	0.009	-0.104	-0.198	0.000
87	A	140	THR	0	0.013	0.003	3.296	2.594	3.481	0.075	-0.496	-0.465	-0.004
88	A	141	ALA	0	0.054	0.036	5.893	-1.250	-1.250	0.000	0.000	0.000	0.000
89	A	142	GLU	-1	-0.853	-0.955	8.153	22.280	22.280	0.000	0.000	0.000	0.000
90	A	143	GLY	0	-0.031	-0.013	9.032	-1.447	-1.447	0.000	0.000	0.000	0.000
91	A	144	ALA	0	0.005	0.001	8.907	-1.345	-1.345	0.000	0.000	0.000	0.000
92	A	145	GLN	0	-0.001	-0.003	10.721	-0.859	-0.859	0.000	0.000	0.000	0.000
93	A	146	ARG	1	0.886	0.957	11.342	-20.823	-20.823	0.000	0.000	0.000	0.000
94	A	147	ARG	1	0.967	0.962	12.616	-18.741	-18.741	0.000	0.000	0.000	0.000
95	A	148	LEU	0	-0.022	0.011	14.620	-0.858	-0.858	0.000	0.000	0.000	0.000
96	A	149	ALA	0	0.032	-0.012	16.328	-0.792	-0.792	0.000	0.000	0.000	0.000
97	A	150	GLU	-1	-0.923	-0.937	17.063	15.785	15.785	0.000	0.000	0.000	0.000
98	A	151	TYR	0	0.004	-0.030	14.357	-1.115	-1.115	0.000	0.000	0.000	0.000
99	A	152	ILE	0	-0.063	-0.011	19.556	-0.497	-0.497	0.000	0.000	0.000	0.000
100	A	153	GLN	0	-0.057	-0.029	22.246	-0.396	-0.396	0.000	0.000	0.000	0.000
101	A	154	GLN	0	-0.002	0.002	20.674	-0.233	-0.233	0.000	0.000	0.000	0.000
102	A	155	VAL	0	0.025	0.019	22.948	-0.349	-0.349	0.000	0.000	0.000	0.000
103	A	156	ASP	-1	-0.853	-0.945	25.357	9.952	9.952	0.000	0.000	0.000	0.000
104	A	157	GLU	-1	-0.915	-0.959	27.496	10.632	10.632	0.000	0.000	0.000	0.000
105	A	158	GLU	-1	-0.970	-0.977	27.043	10.829	10.829	0.000	0.000	0.000	0.000
106	A	159	VAL	0	-0.005	-0.008	29.066	-0.358	-0.358	0.000	0.000	0.000	0.000
107	A	160	ALA	0	0.039	0.014	31.321	-0.374	-0.374	0.000	0.000	0.000	0.000
108	A	161	LYS	1	0.760	0.870	32.614	-8.784	-8.784	0.000	0.000	0.000	0.000
109	A	162	GLU	-1	-0.808	-0.900	33.556	8.803	8.803	0.000	0.000	0.000	0.000
110	A	163	LEU	0	0.022	0.021	35.091	-0.302	-0.302	0.000	0.000	0.000	0.000
111	A	164	GLU	-1	-0.857	-0.927	37.281	7.725	7.725	0.000	0.000	0.000	0.000
112	A	165	VAL	0	0.019	-0.001	37.797	-0.236	-0.236	0.000	0.000	0.000	0.000
113	A	166	ASP	-1	-0.799	-0.914	39.266	7.845	7.845	0.000	0.000	0.000	0.000
114	A	167	LEU	0	-0.122	-0.028	41.250	-0.221	-0.221	0.000	0.000	0.000	0.000
115	A	168	LYS	1	0.912	0.933	42.982	-7.184	-7.184	0.000	0.000	0.000	0.000
116	A	169	ASP	-1	-0.847	-0.903	43.792	7.053	7.053	0.000	0.000	0.000	0.000
117	A	170	ASN	0	-0.016	-0.027	45.263	-0.237	-0.237	0.000	0.000	0.000	0.000
118	A	171	ILE	0	-0.058	-0.032	46.558	-0.177	-0.177	0.000	0.000	0.000	0.000
119	A	172	THR	0	-0.052	-0.020	48.201	-0.198	-0.198	0.000	0.000	0.000	0.000
120	A	173	LEU	0	0.007	-0.009	48.622	-0.176	-0.176	0.000	0.000	0.000	0.000
121	A	174	GLN	0	0.020	0.024	51.840	-0.094	-0.094	0.000	0.000	0.000	0.000
122	A	175	THR	0	-0.019	-0.011	53.577	-0.165	-0.165	0.000	0.000	0.000	0.000
123	A	176	LYS	1	0.860	0.932	54.602	-5.718	-5.718	0.000	0.000	0.000	0.000
124	A	177	THR	0	0.032	0.026	56.088	-0.114	-0.114	0.000	0.000	0.000	0.000
125	A	178	LEU	0	0.028	0.000	56.929	-0.123	-0.123	0.000	0.000	0.000	0.000
126	A	179	GLN	0	0.009	0.010	58.875	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	180	GLU	-1	-0.785	-0.878	60.033	5.303	5.303	0.000	0.000	0.000	0.000
128	A	181	SER	0	-0.071	-0.027	62.342	-0.104	-0.104	0.000	0.000	0.000	0.000
129	A	182	LEU	0	-0.014	-0.023	63.666	-0.111	-0.111	0.000	0.000	0.000	0.000
130	A	183	GLU	-1	-0.893	-0.935	63.623	4.944	4.944	0.000	0.000	0.000	0.000
131	A	184	THR	0	-0.023	-0.015	66.120	-0.062	-0.062	0.000	0.000	0.000	0.000
132	A	185	GLN	0	-0.078	-0.047	68.226	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	186	GLU	-1	-0.900	-0.961	68.993	4.593	4.593	0.000	0.000	0.000	0.000
134	A	187	VAL	0	0.007	0.032	71.124	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	188	VAL	0	0.051	0.022	72.888	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	189	ALA	0	-0.087	-0.051	74.021	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	190	GLN	0	0.022	0.019	75.822	-0.084	-0.084	0.000	0.000	0.000	0.000
138	A	191	GLU	-1	-0.806	-0.914	76.412	4.167	4.167	0.000	0.000	0.000	0.000
139	A	192	GLN	0	-0.066	-0.032	78.639	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	193	LYS	1	0.839	0.904	77.336	-4.191	-4.191	0.000	0.000	0.000	0.000
141	A	194	ASP	-1	-0.888	-0.928	81.774	3.910	3.910	0.000	0.000	0.000	0.000
142	A	195	LEU	0	-0.003	-0.002	83.098	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	196	ARG	1	1.015	0.979	83.923	-3.882	-3.882	0.000	0.000	0.000	0.000
144	A	197	ILE	0	-0.012	0.010	85.888	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	198	LYS	1	0.878	0.919	85.254	-3.803	-3.803	0.000	0.000	0.000	0.000
146	A	199	GLN	0	-0.027	0.004	86.646	0.018	0.018	0.000	0.000	0.000	0.000
147	A	200	ILE	0	-0.052	-0.031	89.612	-0.024	-0.024	0.000	0.000	0.000	0.000
148	A	201	GLU	-1	-0.853	-0.889	91.794	3.377	3.377	0.000	0.000	0.000	0.000
149	A	202	GLU	-1	-0.931	-0.944	93.582	3.424	3.424	0.000	0.000	0.000	0.000
150	A	203	ALA	0	-0.033	-0.027	95.215	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	204	LEU	0	-0.011	-0.016	98.134	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	205	ARG	1	0.900	0.943	94.965	-3.386	-3.386	0.000	0.000	0.000	0.000
153	A	206	TYR	0	-0.030	-0.026	94.492	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	207	ALA	0	-0.046	-0.038	101.029	0.006	0.006	0.000	0.000	0.000	0.000
155	A	208	ASP	-1	-0.842	-0.903	100.943	3.116	3.116	0.000	0.000	0.000	0.000
156	A	209	GLU	-1	-0.884	-0.952	97.739	3.301	3.301	0.000	0.000	0.000	0.000
157	A	210	ALA	0	-0.028	-0.014	96.320	0.041	0.041	0.000	0.000	0.000	0.000
158	A	211	LYS	1	0.861	0.930	95.542	-3.304	-3.304	0.000	0.000	0.000	0.000
159	A	212	ILE	0	-0.037	-0.007	95.265	0.017	0.017	0.000	0.000	0.000	0.000
160	A	213	THR	0	-0.062	-0.003	91.191	0.039	0.039	0.000	0.000	0.000	0.000
161	A	214	GLN	0	-0.044	-0.030	90.834	0.020	0.020	0.000	0.000	0.000	0.000
162	A	247	PRO	0	0.022	-0.018	80.682	0.012	0.012	0.000	0.000	0.000	0.000
163	A	248	LEU	0	-0.040	-0.011	76.554	0.002	0.002	0.000	0.000	0.000	0.000
164	A	249	VAL	0	0.029	0.036	75.361	0.050	0.050	0.000	0.000	0.000	0.000
165	A	250	PHE	0	0.005	-0.001	72.079	-0.020	-0.020	0.000	0.000	0.000	0.000
166	A	251	SER	0	0.026	0.006	71.476	0.002	0.002	0.000	0.000	0.000	0.000
167	A	252	PRO	0	0.049	0.010	69.903	0.042	0.042	0.000	0.000	0.000	0.000
168	A	253	ALA	0	0.007	0.013	67.180	0.073	0.073	0.000	0.000	0.000	0.000
169	A	254	TYR	0	0.030	-0.013	66.012	0.050	0.050	0.000	0.000	0.000	0.000
170	A	255	TYR	0	-0.025	-0.007	66.520	0.030	0.030	0.000	0.000	0.000	0.000
171	A	256	GLN	0	0.006	0.017	62.403	0.076	0.076	0.000	0.000	0.000	0.000
172	A	257	THR	0	0.024	0.014	61.453	0.081	0.081	0.000	0.000	0.000	0.000
173	A	258	LYS	1	0.859	0.921	61.271	-4.670	-4.670	0.000	0.000	0.000	0.000
174	A	259	GLN	0	-0.007	0.001	60.695	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	260	THR	0	0.020	0.011	57.513	0.043	0.043	0.000	0.000	0.000	0.000
176	A	261	LEU	0	0.013	0.001	56.948	0.107	0.107	0.000	0.000	0.000	0.000
177	A	262	LEU	0	-0.018	0.002	57.505	0.050	0.050	0.000	0.000	0.000	0.000
178	A	263	ASP	-1	-0.835	-0.937	55.213	5.607	5.607	0.000	0.000	0.000	0.000
179	A	264	ILE	0	-0.044	-0.014	52.419	0.133	0.133	0.000	0.000	0.000	0.000
180	A	265	LYS	1	0.875	0.947	52.295	-5.457	-5.457	0.000	0.000	0.000	0.000
181	A	266	ASN	0	-0.119	-0.052	53.097	0.074	0.074	0.000	0.000	0.000	0.000
182	A	267	LEU	0	0.068	0.060	46.668	0.016	0.016	0.000	0.000	0.000	0.000
183	A	268	LYS	1	0.802	0.872	47.098	-6.096	-6.096	0.000	0.000	0.000	0.000
184	A	269	VAL	0	0.027	0.008	41.169	0.007	0.007	0.000	0.000	0.000	0.000
185	A	270	THR	0	-0.001	0.018	39.144	0.005	0.005	0.000	0.000	0.000	0.000
186	A	271	ALA	0	0.059	0.047	36.363	0.034	0.034	0.000	0.000	0.000	0.000
187	A	272	ASP	-1	-0.866	-0.926	35.071	8.583	8.583	0.000	0.000	0.000	0.000
188	A	273	THR	0	-0.168	-0.117	36.105	-0.051	-0.051	0.000	0.000	0.000	0.000
189	A	274	VAL	0	-0.032	-0.016	35.410	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	275	HIS	0	0.024	0.020	29.986	0.113	0.113	0.000	0.000	0.000	0.000
191	A	276	VAL	0	0.025	0.017	30.038	-0.165	-0.165	0.000	0.000	0.000	0.000
192	A	277	TYR	0	-0.054	-0.029	25.837	0.146	0.146	0.000	0.000	0.000	0.000
193	A	278	ARG	1	0.968	0.996	29.663	-9.377	-9.377	0.000	0.000	0.000	0.000
194	A	279	TYR	0	-0.024	-0.019	21.896	0.393	0.393	0.000	0.000	0.000	0.000
195	A	280	VAL	0	-0.066	-0.017	25.867	-0.423	-0.423	0.000	0.000	0.000	0.000
196	A	281	MET	0	-0.045	-0.028	19.122	-0.263	-0.263	0.000	0.000	0.000	0.000
197	A	282	LYS	1	0.966	0.983	21.260	-12.031	-12.031	0.000	0.000	0.000	0.000
198	A	283	PRO	0	0.014	0.010	16.708	0.103	0.103	0.000	0.000	0.000	0.000
199	A	284	THR	0	0.000	0.016	14.130	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	285	LEU	0	0.010	0.028	11.657	0.888	0.888	0.000	0.000	0.000	0.000
201	A	286	PRO	0	-0.065	-0.021	9.003	-0.650	-0.650	0.000	0.000	0.000	0.000
202	A	287	VAL	0	0.029	0.021	10.153	1.039	1.039	0.000	0.000	0.000	0.000
203	A	288	ARG	1	0.897	0.956	9.807	-23.592	-23.592	0.000	0.000	0.000	0.000
204	A	289	ARG	1	0.980	0.989	2.233	-66.175	-64.510	3.261	-2.287	-2.639	0.021
205	A	290	ASP	-1	-0.879	-0.940	6.843	31.979	31.979	0.000	0.000	0.000	0.000
206	A	291	SER	0	0.046	0.002	5.505	8.504	8.504	0.000	0.000	0.000	0.000
207	A	292	PRO	0	-0.026	0.011	7.376	-3.752	-3.752	0.000	0.000	0.000	0.000

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