FMO DATABASE

FMODB ID: 3J3ZL

Calculation Name: 2DG7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DG7

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RK42

Base Structure: X-ray

Registration Date: 2023-09-20

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1823611.483235
FMO2-HF: Nuclear repulsion	1753155.089124
FMO2-HF: Total energy	-70456.394111
FMO2-MP2: Total energy	-70664.624438

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:1:MET)

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

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.
-16.894	-13.767	23.335	-8.219	-18.245	-0.033

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.005

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	3	ARG	1	0.919	0.976	3.151	1.413	3.572	-0.006	-0.913	-1.240	0.000
4	A	4	TRP	0	-0.027	-0.019	2.409	-5.226	-2.394	6.106	-3.431	-5.508	-0.025
5	A	5	ASP	-1	-0.775	-0.874	4.448	0.369	0.655	-0.001	-0.017	-0.268	0.000
6	A	6	PRO	0	0.013	0.014	5.936	0.278	0.278	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.017	0.017	8.203	0.312	0.312	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.021	-0.004	5.126	0.239	0.239	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.889	-0.952	7.044	1.407	1.407	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.051	0.027	8.334	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.767	0.840	7.328	-0.575	-0.575	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.025	0.003	6.737	0.041	0.041	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.891	0.947	10.971	-0.737	-0.737	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.844	0.913	13.704	-0.368	-0.368	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.027	0.012	13.597	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.012	-0.013	14.809	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.012	0.004	16.478	-0.055	-0.055	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.864	-0.909	18.872	0.340	0.340	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.001	-0.004	17.175	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.084	-0.081	17.446	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.036	-0.025	22.086	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.852	-0.890	22.454	0.296	0.296	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.012	0.001	22.552	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.089	0.047	25.120	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.004	-0.033	20.237	0.038	0.038	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.914	-0.957	22.309	0.284	0.284	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.106	-0.046	23.628	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.026	0.041	17.832	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.068	-0.069	15.917	0.019	0.019	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.031	-0.005	11.573	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.011	-0.002	11.317	0.192	0.192	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.772	-0.836	12.400	0.535	0.535	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.005	-0.001	12.225	0.031	0.031	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.042	-0.035	8.480	0.078	0.078	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.909	-0.953	10.165	0.697	0.697	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.747	0.864	12.130	-0.455	-0.455	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.005	0.006	10.359	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.015	-0.003	10.046	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.093	-0.048	4.742	0.322	0.508	0.000	-0.026	-0.160	0.000
40	A	40	THR	0	0.053	0.021	4.240	-0.950	-0.861	-0.001	-0.019	-0.070	0.000
41	A	41	ARG	1	1.009	0.972	6.266	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.939	0.964	3.725	0.493	0.779	0.003	-0.037	-0.253	0.000
43	A	43	SER	0	0.037	-0.017	2.254	-2.927	-6.518	12.384	-4.615	-4.178	-0.013
44	A	44	TYR	0	0.060	0.021	3.571	2.826	-0.318	-0.090	3.737	-0.503	-0.004
45	A	45	PHE	0	-0.024	-0.010	6.640	-0.082	-0.082	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.829	0.934	2.383	-14.411	-11.784	3.440	-1.938	-4.129	0.022
47	A	47	TYR	0	-0.050	-0.036	2.515	-1.377	0.020	1.500	-0.960	-1.936	-0.013
48	A	48	PHE	0	0.070	0.032	7.104	-0.318	-0.318	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.011	0.012	10.367	0.072	0.072	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.775	-0.890	12.446	0.464	0.464	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.842	0.918	14.377	-0.300	-0.300	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.870	0.941	16.347	-0.392	-0.392	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.747	-0.892	14.417	0.535	0.535	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.047	0.018	12.520	0.018	0.018	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.012	-0.007	14.190	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.099	-0.048	16.771	-0.063	-0.063	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.015	0.004	13.697	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.030	0.024	14.621	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.102	-0.055	15.404	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.796	-0.903	18.256	0.398	0.398	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.003	0.019	20.417	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.036	0.011	16.798	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.076	0.028	21.369	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.009	-0.007	21.380	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.042	-0.018	21.146	-0.021	-0.021	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.074	0.038	23.234	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.017	0.008	26.486	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.925	0.946	20.955	-0.176	-0.176	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.015	0.016	26.921	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.012	0.008	28.546	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.088	-0.039	29.652	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.035	-0.014	29.960	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.005	0.020	32.031	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.839	-0.919	34.630	0.043	0.043	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.052	-0.040	38.197	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.015	0.007	40.174	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.036	-0.009	39.170	0.000	0.000	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.019	0.011	41.318	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.065	0.015	39.154	0.004	0.004	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.003	-0.004	37.760	0.005	0.005	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.025	0.012	37.236	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.040	0.031	35.926	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.016	-0.016	32.827	0.007	0.007	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.012	0.001	32.287	0.010	0.010	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.854	-0.908	32.271	0.093	0.093	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.053	-0.021	29.659	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.061	-0.041	27.977	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.005	-0.010	27.397	0.016	0.016	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.055	-0.023	26.469	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.063	-0.040	22.608	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.018	0.002	22.758	0.027	0.027	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.017	0.003	24.282	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.034	-0.027	19.378	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.018	0.012	21.368	0.003	0.003	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.049	-0.011	22.785	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.014	0.008	23.960	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	97	GLN	0	-0.023	-0.024	22.669	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.021	0.013	24.048	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.848	-0.904	21.015	0.252	0.252	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.024	0.023	21.596	0.024	0.024	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.022	-0.012	22.682	0.017	0.017	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.072	0.018	24.516	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.020	-0.013	22.576	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.844	0.909	20.452	-0.334	-0.334	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.774	0.867	23.127	-0.219	-0.219	0.000	0.000	0.000	0.000
106	A	106	ALA	0	0.023	0.014	26.612	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.008	-0.007	22.274	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.033	-0.022	22.488	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.812	-0.890	25.954	0.184	0.184	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.002	0.015	28.314	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.007	0.005	25.691	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.037	0.013	28.152	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.745	-0.847	23.244	0.321	0.321	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.001	-0.004	21.680	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	GLN	0	-0.009	0.004	24.990	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.961	-0.987	28.121	0.183	0.183	0.000	0.000	0.000	0.000
117	A	117	ARG	0	-0.013	-0.003	19.168	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.729	-0.850	24.536	0.267	0.267	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.890	0.953	25.727	-0.182	-0.182	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.013	-0.011	25.656	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.789	0.894	18.266	-0.452	-0.452	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.031	-0.021	25.155	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.000	0.005	28.256	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.018	0.007	25.748	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.021	-0.012	24.577	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	126	SER	0	0.012	-0.007	27.861	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.869	0.911	30.327	-0.115	-0.115	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.005	0.001	27.548	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.012	-0.011	29.581	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.052	0.035	31.928	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.800	-0.891	31.777	0.100	0.100	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.091	-0.027	31.242	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.052	0.015	33.287	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.041	0.036	36.644	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.805	0.882	29.819	-0.100	-0.100	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.803	0.883	34.263	-0.067	-0.067	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.048	-0.015	38.696	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.010	0.031	40.182	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.825	-0.896	41.489	0.061	0.061	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.035	-0.008	40.807	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.863	-0.924	41.225	0.067	0.067	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.047	-0.048	42.822	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.060	-0.043	38.142	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.983	-0.988	38.163	0.096	0.096	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.032	0.014	38.673	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.022	-0.009	37.545	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.006	0.013	34.284	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	GLN	0	0.044	0.047	34.855	0.016	0.016	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.001	0.008	36.506	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.018	0.004	34.343	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.039	-0.033	31.081	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.015	-0.005	32.985	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.009	-0.003	35.519	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.052	0.012	27.474	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.018	0.012	30.644	0.007	0.007	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.041	-0.037	31.702	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.025	0.000	33.490	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.025	0.013	24.740	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.861	0.913	30.656	-0.165	-0.165	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.939	0.966	32.037	-0.103	-0.103	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.017	-0.013	25.843	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.058	-0.028	27.175	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.919	-0.964	30.660	0.139	0.139	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.064	-0.018	34.045	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.956	-0.983	31.530	0.119	0.119	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.004	-0.002	31.519	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	HIS	0	-0.064	-0.025	32.088	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.022	-0.011	34.690	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.806	-0.867	33.330	0.098	0.098	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.038	-0.011	30.606	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.036	0.019	32.740	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.060	0.007	35.432	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	CYS	0	-0.122	-0.030	34.694	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.024	-0.005	33.803	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.856	-0.911	36.679	0.077	0.077	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.068	-0.057	39.999	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.050	-0.022	37.073	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.014	-0.019	38.751	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.791	-0.867	41.353	0.064	0.064	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.883	0.946	43.168	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.006	-0.014	39.607	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.875	0.917	44.198	-0.069	-0.069	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.008	0.013	46.889	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.037	-0.010	46.424	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.020	-0.006	46.003	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.086	-0.045	49.496	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	GLY	0	-0.071	-0.028	51.952	-0.003	-0.003	0.000	0.000	0.000	0.000

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