FMO DATABASE

FMODB ID: 2N8NR

Calculation Name: 3B8P-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B8P

Chain ID: E

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	OptAll
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	189
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1804867.605406
FMO2-HF: Nuclear repulsion	1731133.505616
FMO2-HF: Total energy	-73734.09979
FMO2-MP2: Total energy	-73953.636888

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(E:54:GLU)

Summations of interaction energy for fragment #1(E: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.
-39.719	-38.238	16.686	-8.518	-9.647	0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.860 / q_NPA : -0.922

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	E	56	TRP	0	-0.020	-0.004	2.404	-1.562	1.245	1.245	-1.605	-2.446	-0.006
4	E	57	THR	0	0.012	-0.021	6.082	-2.484	-2.484	0.000	0.000	0.000	0.000
5	E	58	SER	0	-0.038	-0.009	9.826	-1.134	-1.134	0.000	0.000	0.000	0.000
6	E	59	THR	0	-0.003	-0.040	12.234	-0.079	-0.079	0.000	0.000	0.000	0.000
7	E	60	ALA	0	-0.008	0.017	15.853	-0.246	-0.246	0.000	0.000	0.000	0.000
8	E	61	ILE	0	0.008	0.006	19.391	0.029	0.029	0.000	0.000	0.000	0.000
9	E	62	ILE	0	0.024	0.018	22.895	-0.266	-0.266	0.000	0.000	0.000	0.000
10	E	63	THR	0	0.012	-0.001	25.789	-0.098	-0.098	0.000	0.000	0.000	0.000
11	E	64	GLN	0	0.024	0.005	29.532	0.144	0.144	0.000	0.000	0.000	0.000
12	E	65	PRO	0	-0.012	0.027	32.561	0.013	0.013	0.000	0.000	0.000	0.000
13	E	66	ASP	-1	-0.794	-0.898	33.704	8.218	8.218	0.000	0.000	0.000	0.000
14	E	67	ALA	0	0.032	-0.009	36.318	-0.046	-0.046	0.000	0.000	0.000	0.000
15	E	68	ALA	0	-0.030	-0.012	38.757	-0.166	-0.166	0.000	0.000	0.000	0.000
16	E	69	GLN	0	-0.025	-0.029	31.551	-0.053	-0.053	0.000	0.000	0.000	0.000
17	E	70	VAL	0	0.030	0.020	37.008	0.061	0.061	0.000	0.000	0.000	0.000
18	E	71	ALA	0	0.012	0.021	39.332	-0.150	-0.150	0.000	0.000	0.000	0.000
19	E	72	THR	0	0.006	-0.006	41.742	-0.141	-0.141	0.000	0.000	0.000	0.000
20	E	73	TYR	0	0.026	-0.003	40.731	-0.191	-0.191	0.000	0.000	0.000	0.000
21	E	74	THR	0	0.009	0.003	42.888	-0.051	-0.051	0.000	0.000	0.000	0.000
22	E	75	ASN	0	-0.017	-0.006	44.965	-0.136	-0.136	0.000	0.000	0.000	0.000
23	E	76	ALA	0	0.028	0.015	46.108	-0.156	-0.156	0.000	0.000	0.000	0.000
24	E	77	LEU	0	0.028	0.007	43.953	-0.122	-0.122	0.000	0.000	0.000	0.000
25	E	78	ASN	0	-0.056	-0.039	48.159	-0.036	-0.036	0.000	0.000	0.000	0.000
26	E	79	VAL	0	-0.029	-0.009	50.927	-0.142	-0.142	0.000	0.000	0.000	0.000
27	E	80	LEU	0	-0.029	-0.003	48.872	-0.109	-0.109	0.000	0.000	0.000	0.000
28	E	81	TYR	0	-0.036	-0.022	48.841	-0.129	-0.129	0.000	0.000	0.000	0.000
29	E	82	GLY	0	0.023	0.016	53.310	-0.069	-0.069	0.000	0.000	0.000	0.000
30	E	83	GLY	0	-0.035	-0.030	53.072	0.105	0.105	0.000	0.000	0.000	0.000
31	E	84	ASN	0	-0.038	-0.019	53.275	-0.034	-0.034	0.000	0.000	0.000	0.000
32	E	85	ALA	0	0.004	0.023	48.907	0.091	0.091	0.000	0.000	0.000	0.000
33	E	86	PRO	0	-0.018	-0.001	44.811	-0.025	-0.025	0.000	0.000	0.000	0.000
34	E	87	LYS	1	0.864	0.904	45.615	-6.593	-6.593	0.000	0.000	0.000	0.000
35	E	88	ILE	0	0.054	0.012	41.981	0.150	0.150	0.000	0.000	0.000	0.000
36	E	89	SER	0	0.042	0.017	40.738	0.115	0.115	0.000	0.000	0.000	0.000
37	E	90	GLU	-1	-0.834	-0.894	40.086	7.009	7.009	0.000	0.000	0.000	0.000
38	E	91	VAL	0	0.022	0.019	39.960	0.148	0.148	0.000	0.000	0.000	0.000
39	E	92	GLN	0	-0.042	-0.030	36.963	0.027	0.027	0.000	0.000	0.000	0.000
40	E	93	ALA	0	0.027	0.011	35.809	0.294	0.294	0.000	0.000	0.000	0.000
41	E	94	ASN	0	-0.012	-0.004	35.802	0.264	0.264	0.000	0.000	0.000	0.000
42	E	95	PHE	0	0.032	0.010	34.458	0.181	0.181	0.000	0.000	0.000	0.000
43	E	96	ILE	0	0.022	0.009	28.893	0.244	0.244	0.000	0.000	0.000	0.000
44	E	97	SER	0	-0.058	-0.012	30.864	0.322	0.322	0.000	0.000	0.000	0.000
45	E	98	ARG	1	0.863	0.911	31.744	-8.045	-8.045	0.000	0.000	0.000	0.000
46	E	99	PHE	0	0.040	0.024	24.595	0.308	0.308	0.000	0.000	0.000	0.000
47	E	100	SER	0	0.016	-0.013	26.927	0.473	0.473	0.000	0.000	0.000	0.000
48	E	101	SER	0	-0.048	-0.003	26.989	0.353	0.353	0.000	0.000	0.000	0.000
49	E	102	ALA	0	0.090	0.051	27.744	0.309	0.309	0.000	0.000	0.000	0.000
50	E	103	PHE	0	0.024	-0.005	19.698	0.523	0.523	0.000	0.000	0.000	0.000
51	E	104	SER	0	-0.090	-0.061	22.857	0.586	0.586	0.000	0.000	0.000	0.000
52	E	105	ALA	0	0.030	0.016	23.796	0.370	0.370	0.000	0.000	0.000	0.000
53	E	106	LEU	0	0.016	0.003	20.779	0.370	0.370	0.000	0.000	0.000	0.000
54	E	107	SER	0	-0.101	-0.065	19.022	0.544	0.544	0.000	0.000	0.000	0.000
55	E	108	GLU	-1	-0.915	-0.959	19.211	14.236	14.236	0.000	0.000	0.000	0.000
56	E	109	VAL	0	-0.016	-0.008	20.911	0.259	0.259	0.000	0.000	0.000	0.000
57	E	110	LEU	0	-0.019	-0.010	16.224	0.441	0.441	0.000	0.000	0.000	0.000
58	E	111	ASP	-1	-0.884	-0.934	15.219	20.845	20.845	0.000	0.000	0.000	0.000
59	E	112	ASN	0	-0.030	-0.016	16.888	0.294	0.294	0.000	0.000	0.000	0.000
60	E	113	GLN	0	-0.064	-0.025	14.682	-1.426	-1.426	0.000	0.000	0.000	0.000
61	E	114	LYS	1	0.788	0.872	12.465	-20.867	-20.867	0.000	0.000	0.000	0.000
62	E	115	GLU	-1	-0.814	-0.900	10.832	23.925	23.925	0.000	0.000	0.000	0.000
63	E	116	ARG	1	0.838	0.930	11.351	-19.436	-19.436	0.000	0.000	0.000	0.000
64	E	117	GLU	-1	-0.712	-0.795	10.784	22.323	22.323	0.000	0.000	0.000	0.000
65	E	118	LYS	1	0.925	0.978	10.730	-24.857	-24.857	0.000	0.000	0.000	0.000
66	E	119	LEU	0	-0.002	0.007	13.449	0.822	0.822	0.000	0.000	0.000	0.000
67	E	120	THR	0	-0.010	0.001	16.017	-0.271	-0.271	0.000	0.000	0.000	0.000
68	E	121	ILE	0	0.018	0.003	18.420	0.016	0.016	0.000	0.000	0.000	0.000
69	E	122	GLU	-1	-0.840	-0.893	20.570	13.945	13.945	0.000	0.000	0.000	0.000
70	E	123	GLN	0	0.067	0.031	23.572	-0.008	-0.008	0.000	0.000	0.000	0.000
71	E	124	SER	0	-0.018	-0.026	23.969	0.189	0.189	0.000	0.000	0.000	0.000
72	E	125	VAL	0	-0.016	0.002	25.286	0.208	0.208	0.000	0.000	0.000	0.000
73	E	126	LYS	1	0.809	0.875	22.855	-13.260	-13.260	0.000	0.000	0.000	0.000
74	E	127	GLY	0	0.040	0.027	28.280	-0.262	-0.262	0.000	0.000	0.000	0.000
75	E	128	GLN	0	-0.097	-0.049	30.838	-0.472	-0.472	0.000	0.000	0.000	0.000
76	E	129	ALA	0	-0.020	-0.019	30.804	0.279	0.279	0.000	0.000	0.000	0.000
77	E	130	LEU	0	0.012	0.027	30.076	0.222	0.222	0.000	0.000	0.000	0.000
78	E	131	PRO	0	-0.006	-0.004	27.133	-0.273	-0.273	0.000	0.000	0.000	0.000
79	E	132	LEU	0	0.013	0.005	25.135	0.012	0.012	0.000	0.000	0.000	0.000
80	E	133	SER	0	0.015	0.020	20.436	-0.174	-0.174	0.000	0.000	0.000	0.000
81	E	134	VAL	0	0.021	0.018	19.206	0.007	0.007	0.000	0.000	0.000	0.000
82	E	135	SER	0	-0.045	-0.027	14.675	0.856	0.856	0.000	0.000	0.000	0.000
83	E	136	TYR	0	-0.003	-0.027	11.435	0.196	0.196	0.000	0.000	0.000	0.000
84	E	137	VAL	0	-0.045	-0.003	6.996	0.955	0.955	0.000	0.000	0.000	0.000
85	E	138	SER	0	0.051	0.038	7.569	-0.300	-0.300	0.000	0.000	0.000	0.000
86	E	139	THR	0	0.035	0.000	2.544	4.034	5.398	0.270	-0.655	-0.978	-0.004
87	E	140	THR	0	-0.072	-0.061	2.830	2.209	4.146	0.379	-1.065	-1.251	-0.012
88	E	141	ALA	0	0.066	0.032	5.623	-1.752	-1.752	0.000	0.000	0.000	0.000
89	E	142	GLU	-1	-0.711	-0.840	7.931	21.149	21.149	0.000	0.000	0.000	0.000
90	E	143	GLY	0	-0.008	0.001	9.551	-1.464	-1.464	0.000	0.000	0.000	0.000
91	E	144	ALA	0	-0.001	-0.003	8.618	-0.974	-0.974	0.000	0.000	0.000	0.000
92	E	145	GLN	0	-0.065	-0.042	10.565	-0.873	-0.873	0.000	0.000	0.000	0.000
93	E	146	ARG	1	0.828	0.891	11.787	-20.042	-20.042	0.000	0.000	0.000	0.000
94	E	147	ARG	1	0.842	0.885	12.930	-18.881	-18.881	0.000	0.000	0.000	0.000
95	E	148	LEU	0	-0.007	0.008	14.598	-0.607	-0.607	0.000	0.000	0.000	0.000
96	E	149	ALA	0	-0.031	-0.025	16.233	-0.896	-0.896	0.000	0.000	0.000	0.000
97	E	150	GLU	-1	-0.914	-0.933	17.102	15.310	15.310	0.000	0.000	0.000	0.000
98	E	151	TYR	0	0.031	-0.016	15.077	-0.950	-0.950	0.000	0.000	0.000	0.000
99	E	152	ILE	0	-0.054	-0.025	19.746	-0.607	-0.607	0.000	0.000	0.000	0.000
100	E	153	GLN	0	-0.067	-0.036	22.350	-0.302	-0.302	0.000	0.000	0.000	0.000
101	E	154	GLN	0	-0.024	-0.014	22.805	-0.031	-0.031	0.000	0.000	0.000	0.000
102	E	155	VAL	0	0.034	0.012	23.573	-0.410	-0.410	0.000	0.000	0.000	0.000
103	E	156	ASP	-1	-0.821	-0.923	26.096	9.637	9.637	0.000	0.000	0.000	0.000
104	E	157	GLU	-1	-0.814	-0.894	27.978	9.853	9.853	0.000	0.000	0.000	0.000
105	E	158	GLU	-1	-0.951	-0.962	26.978	10.861	10.861	0.000	0.000	0.000	0.000
106	E	159	VAL	0	0.055	0.017	29.918	-0.358	-0.358	0.000	0.000	0.000	0.000
107	E	160	ALA	0	0.001	0.000	32.028	-0.365	-0.365	0.000	0.000	0.000	0.000
108	E	161	LYS	1	0.795	0.879	31.043	-9.874	-9.874	0.000	0.000	0.000	0.000
109	E	162	GLU	-1	-0.911	-0.947	33.480	8.978	8.978	0.000	0.000	0.000	0.000
110	E	163	LEU	0	-0.005	0.002	35.273	-0.291	-0.291	0.000	0.000	0.000	0.000
111	E	164	GLU	-1	-0.819	-0.902	37.897	7.166	7.166	0.000	0.000	0.000	0.000
112	E	165	VAL	0	-0.019	-0.007	39.099	-0.229	-0.229	0.000	0.000	0.000	0.000
113	E	166	ASP	-1	-0.753	-0.860	40.139	7.635	7.635	0.000	0.000	0.000	0.000
114	E	167	LEU	0	-0.037	-0.009	42.378	-0.221	-0.221	0.000	0.000	0.000	0.000
115	E	168	LYS	1	0.819	0.907	41.828	-7.524	-7.524	0.000	0.000	0.000	0.000
116	E	169	ASP	-1	-0.857	-0.907	44.947	6.794	6.794	0.000	0.000	0.000	0.000
117	E	170	ASN	0	-0.031	-0.020	45.459	-0.268	-0.268	0.000	0.000	0.000	0.000
118	E	171	ILE	0	0.022	0.013	47.869	-0.165	-0.165	0.000	0.000	0.000	0.000
119	E	172	THR	0	-0.045	-0.027	49.487	-0.197	-0.197	0.000	0.000	0.000	0.000
120	E	173	LEU	0	-0.002	0.005	50.652	-0.140	-0.140	0.000	0.000	0.000	0.000
121	E	174	GLN	0	0.029	0.006	52.383	-0.171	-0.171	0.000	0.000	0.000	0.000
122	E	175	THR	0	-0.046	-0.034	54.048	-0.166	-0.166	0.000	0.000	0.000	0.000
123	E	176	LYS	1	0.755	0.854	55.701	-5.379	-5.379	0.000	0.000	0.000	0.000
124	E	177	THR	0	0.005	0.006	55.862	-0.048	-0.048	0.000	0.000	0.000	0.000
125	E	178	LEU	0	-0.015	-0.025	56.780	-0.122	-0.122	0.000	0.000	0.000	0.000
126	E	179	GLN	0	-0.020	-0.002	59.700	-0.092	-0.092	0.000	0.000	0.000	0.000
127	E	180	GLU	-1	-0.765	-0.871	60.913	5.030	5.030	0.000	0.000	0.000	0.000
128	E	181	SER	0	-0.006	-0.001	62.400	-0.072	-0.072	0.000	0.000	0.000	0.000
129	E	182	LEU	0	-0.049	-0.021	64.193	-0.072	-0.072	0.000	0.000	0.000	0.000
130	E	183	GLU	-1	-0.897	-0.949	65.995	4.561	4.561	0.000	0.000	0.000	0.000
131	E	184	THR	0	-0.038	-0.023	66.232	-0.081	-0.081	0.000	0.000	0.000	0.000
132	E	185	GLN	0	-0.038	-0.015	68.222	0.010	0.010	0.000	0.000	0.000	0.000
133	E	186	GLU	-1	-0.842	-0.920	70.030	4.284	4.284	0.000	0.000	0.000	0.000
134	E	187	VAL	0	-0.008	-0.002	71.476	-0.084	-0.084	0.000	0.000	0.000	0.000
135	E	188	VAL	0	-0.012	-0.009	71.773	-0.014	-0.014	0.000	0.000	0.000	0.000
136	E	189	ALA	0	-0.030	-0.014	74.029	-0.068	-0.068	0.000	0.000	0.000	0.000
137	E	190	GLN	0	-0.046	-0.030	75.819	-0.143	-0.143	0.000	0.000	0.000	0.000
138	E	191	GLU	-1	-0.841	-0.911	76.470	4.053	4.053	0.000	0.000	0.000	0.000
139	E	192	GLN	0	-0.004	0.006	78.295	-0.096	-0.096	0.000	0.000	0.000	0.000
140	E	193	LYS	1	0.741	0.860	79.895	-4.047	-4.047	0.000	0.000	0.000	0.000
141	E	194	ASP	-1	-0.820	-0.924	81.649	3.819	3.819	0.000	0.000	0.000	0.000
142	E	195	LEU	0	-0.038	-0.011	82.161	-0.054	-0.054	0.000	0.000	0.000	0.000
143	E	196	ARG	1	0.888	0.935	81.228	-3.948	-3.948	0.000	0.000	0.000	0.000
144	E	197	ILE	0	-0.007	-0.006	85.031	-0.045	-0.045	0.000	0.000	0.000	0.000
145	E	198	LYS	1	0.818	0.883	87.186	-3.669	-3.669	0.000	0.000	0.000	0.000
146	E	199	GLN	0	-0.036	-0.011	87.706	-0.001	-0.001	0.000	0.000	0.000	0.000
147	E	200	ILE	0	-0.095	-0.040	90.170	-0.035	-0.035	0.000	0.000	0.000	0.000
148	E	201	GLU	-1	-0.849	-0.901	91.244	3.525	3.525	0.000	0.000	0.000	0.000
149	E	202	GLU	-1	-0.987	-0.980	92.959	3.324	3.324	0.000	0.000	0.000	0.000
150	E	253	ALA	0	0.052	0.027	66.494	-0.023	-0.023	0.000	0.000	0.000	0.000
151	E	254	TYR	0	0.036	-0.001	66.431	0.039	0.039	0.000	0.000	0.000	0.000
152	E	255	TYR	0	0.052	0.035	66.578	0.042	0.042	0.000	0.000	0.000	0.000
153	E	256	GLN	0	0.026	0.001	60.278	-0.036	-0.036	0.000	0.000	0.000	0.000
154	E	257	THR	0	0.042	0.038	61.985	0.100	0.100	0.000	0.000	0.000	0.000
155	E	258	LYS	1	0.918	0.968	61.717	-4.709	-4.709	0.000	0.000	0.000	0.000
156	E	259	GLN	0	-0.040	-0.020	62.194	-0.003	-0.003	0.000	0.000	0.000	0.000
157	E	260	THR	0	0.070	0.022	56.966	0.065	0.065	0.000	0.000	0.000	0.000
158	E	261	LEU	0	0.002	0.004	57.413	0.098	0.098	0.000	0.000	0.000	0.000
159	E	262	LEU	0	-0.080	-0.026	57.868	0.047	0.047	0.000	0.000	0.000	0.000
160	E	263	ASP	-1	-0.886	-0.960	55.673	5.496	5.496	0.000	0.000	0.000	0.000
161	E	264	ILE	0	-0.006	-0.012	52.917	0.122	0.122	0.000	0.000	0.000	0.000
162	E	265	LYS	1	0.908	0.965	52.990	-5.247	-5.247	0.000	0.000	0.000	0.000
163	E	266	ASN	0	-0.059	-0.032	53.755	0.049	0.049	0.000	0.000	0.000	0.000
164	E	267	LEU	0	-0.008	0.019	49.019	0.072	0.072	0.000	0.000	0.000	0.000
165	E	268	LYS	1	0.820	0.900	42.823	-6.953	-6.953	0.000	0.000	0.000	0.000
166	E	269	VAL	0	0.007	0.005	42.337	0.022	0.022	0.000	0.000	0.000	0.000
167	E	270	THR	0	-0.061	-0.039	41.251	-0.019	-0.019	0.000	0.000	0.000	0.000
168	E	271	ALA	0	0.022	0.000	37.390	0.061	0.061	0.000	0.000	0.000	0.000
169	E	272	ASP	-1	-0.832	-0.898	35.794	7.878	7.878	0.000	0.000	0.000	0.000
170	E	273	THR	0	-0.042	-0.026	35.811	0.113	0.113	0.000	0.000	0.000	0.000
171	E	274	VAL	0	-0.030	0.007	35.453	0.011	0.011	0.000	0.000	0.000	0.000
172	E	275	HIS	0	-0.046	-0.021	31.437	0.390	0.390	0.000	0.000	0.000	0.000
173	E	276	VAL	0	-0.003	-0.016	30.913	-0.242	-0.242	0.000	0.000	0.000	0.000
174	E	277	TYR	0	-0.026	-0.016	25.433	0.292	0.292	0.000	0.000	0.000	0.000
175	E	278	ARG	1	0.914	0.966	29.561	-9.370	-9.370	0.000	0.000	0.000	0.000
176	E	279	TYR	0	0.001	-0.011	22.093	0.390	0.390	0.000	0.000	0.000	0.000
177	E	280	VAL	0	-0.033	-0.017	25.756	-0.425	-0.425	0.000	0.000	0.000	0.000
178	E	281	MET	0	-0.029	-0.015	20.685	0.151	0.151	0.000	0.000	0.000	0.000
179	E	282	LYS	1	0.947	0.980	21.014	-12.026	-12.026	0.000	0.000	0.000	0.000
180	E	283	PRO	0	0.000	0.013	16.105	0.096	0.096	0.000	0.000	0.000	0.000
181	E	284	THR	0	0.048	0.023	14.784	0.158	0.158	0.000	0.000	0.000	0.000
182	E	285	LEU	0	0.021	0.036	11.360	0.864	0.864	0.000	0.000	0.000	0.000
183	E	286	PRO	0	-0.046	-0.016	8.466	-0.543	-0.543	0.000	0.000	0.000	0.000
184	E	287	VAL	0	0.014	-0.003	9.146	1.880	1.880	0.000	0.000	0.000	0.000
185	E	288	ARG	1	0.827	0.903	8.711	-26.687	-26.687	0.000	0.000	0.000	0.000
186	E	289	ARG	1	0.923	0.960	1.929	-84.269	-88.896	14.792	-5.193	-4.972	0.037
187	E	290	ASP	-1	-0.757	-0.859	5.889	27.203	27.203	0.000	0.000	0.000	0.000
188	E	291	SER	0	-0.021	-0.012	5.815	5.018	5.018	0.000	0.000	0.000	0.000
189	E	292	PRO	0	0.012	0.016	6.347	-3.640	-3.640	0.000	0.000	0.000	0.000

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