FMO DATABASE

FMODB ID: 2LJGR

Calculation Name: 5AWE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AWE

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SK23

Base Structure: X-ray

Registration Date: 2023-09-26

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2004952.864617
FMO2-HF: Nuclear repulsion	1924774.927492
FMO2-HF: Total energy	-80177.937124
FMO2-MP2: Total energy	-80409.400561

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.
-20.612	-10.185	5.919	-6.411	-9.934	-0.046

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 : -0.004 / q_NPA : 0.009

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	VAL	0	0.008	0.000	3.852	-0.200	1.728	-0.020	-1.027	-0.882	0.004
4	A	4	ARG	1	0.848	0.874	6.349	2.248	2.248	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.873	-0.926	2.278	-12.653	-9.815	1.820	-2.466	-2.192	-0.037
6	A	6	TRP	0	-0.020	-0.020	2.747	-0.564	0.334	0.108	-0.268	-0.738	-0.001
7	A	7	MET	0	-0.107	-0.026	7.503	0.199	0.199	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.013	0.009	10.521	0.114	0.114	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.942	0.956	12.531	0.633	0.633	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.937	-0.955	15.225	-0.347	-0.347	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.009	0.006	17.547	0.044	0.044	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.004	0.000	20.088	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.003	-0.002	22.902	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.007	-0.001	25.253	0.024	0.024	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.030	0.018	28.571	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.035	0.010	31.123	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.827	-0.907	32.997	-0.156	-0.156	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.056	-0.029	32.427	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.050	0.020	34.826	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.051	0.022	34.054	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.012	-0.007	34.092	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.921	-0.975	34.204	-0.120	-0.120	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.020	0.019	30.281	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.036	-0.012	30.229	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.904	0.953	30.913	0.085	0.085	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.086	0.050	28.062	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.025	-0.021	24.963	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.895	0.955	26.879	0.065	0.065	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.991	-0.993	28.755	-0.095	-0.095	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.964	0.980	25.063	0.165	0.165	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.001	0.019	23.916	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.025	0.002	19.208	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.953	0.960	21.805	0.126	0.126	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.921	0.982	18.230	0.321	0.321	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.021	0.005	22.337	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.026	0.009	20.730	0.003	0.003	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.010	-0.004	23.281	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.025	0.001	24.147	-0.027	-0.027	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.834	-0.948	27.338	-0.194	-0.194	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.006	0.010	29.906	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.022	-0.006	27.712	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.891	0.946	25.718	0.330	0.330	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.040	0.001	20.762	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.071	-0.039	24.841	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.023	-0.004	26.028	0.018	0.018	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.066	-0.005	21.531	-0.021	-0.021	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.063	0.062	24.895	0.016	0.016	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.022	-0.011	23.284	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.796	-0.899	25.634	-0.112	-0.112	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.945	0.966	27.215	0.153	0.153	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.841	-0.914	27.556	-0.213	-0.213	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.043	-0.022	28.947	0.009	0.009	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.779	0.862	30.798	0.117	0.117	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.934	-0.963	32.772	-0.107	-0.107	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.024	0.002	34.679	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.011	-0.012	36.096	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.017	-0.012	39.462	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.016	0.026	41.830	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.878	0.925	43.983	0.072	0.072	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.026	0.018	47.805	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.005	-0.023	51.239	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.047	-0.048	51.344	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.006	0.021	46.477	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.055	0.033	50.594	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.046	-0.001	47.814	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.052	0.014	47.961	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.814	-0.865	48.934	-0.065	-0.065	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.018	0.012	42.989	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.042	-0.050	44.632	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.004	0.001	44.673	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.033	-0.024	44.064	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.005	0.011	39.969	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.054	-0.027	40.264	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.898	0.945	41.731	0.094	0.094	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.001	0.046	37.391	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.012	0.001	36.725	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.003	-0.011	30.160	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.854	0.904	32.460	0.176	0.176	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.937	-0.971	34.026	-0.140	-0.140	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.014	-0.006	31.723	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.097	-0.015	28.631	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.013	0.017	25.970	0.001	0.001	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.947	0.979	26.348	0.264	0.264	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.007	-0.021	25.024	0.021	0.021	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.003	0.007	20.452	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.024	-0.001	17.965	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.037	-0.030	16.515	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.045	0.026	10.955	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.836	-0.925	12.034	-1.400	-1.400	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.017	-0.018	10.368	-0.284	-0.284	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-1.002	-0.991	8.264	-2.253	-2.253	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.057	0.043	8.366	-0.238	-0.238	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.015	0.006	4.439	-0.817	-0.716	-0.001	-0.050	-0.050	0.000
94	A	94	LEU	0	0.005	0.004	2.936	0.064	1.712	0.163	-0.633	-1.177	0.002
95	A	95	GLU	-1	-0.861	-0.970	2.781	-9.210	-6.904	1.309	-1.403	-2.212	-0.016
96	A	96	LYS	1	0.930	0.969	5.730	2.294	2.294	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.028	0.014	8.474	0.409	0.409	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.014	-0.013	8.160	0.300	0.300	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.006	0.014	9.773	0.205	0.205	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.011	0.008	11.779	0.162	0.162	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.108	-0.059	11.871	0.157	0.157	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.970	-0.979	13.947	-0.259	-0.259	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.878	-0.925	15.620	-0.489	-0.489	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.875	0.924	17.611	0.585	0.585	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.936	0.971	19.051	0.230	0.230	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.059	0.018	18.142	0.039	0.039	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.025	-0.007	17.484	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.036	-0.078	15.778	0.022	0.022	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.047	0.021	12.616	0.024	0.024	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.023	0.004	14.753	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.009	0.010	11.377	-0.068	-0.068	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.011	0.003	14.290	0.128	0.128	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.849	-0.915	14.137	-1.087	-1.087	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.017	0.007	16.281	0.099	0.099	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.829	-0.922	19.031	-0.484	-0.484	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.894	0.958	19.038	0.522	0.522	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.021	0.008	17.985	-0.064	-0.064	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.056	-0.033	13.443	0.054	0.054	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.009	-0.017	14.414	0.028	0.028	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.066	-0.014	14.660	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.060	0.045	7.909	0.027	0.027	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.066	-0.051	12.227	0.059	0.059	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.089	0.024	11.994	-0.029	-0.029	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.062	-0.025	12.774	0.072	0.072	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.763	-0.875	9.640	-0.190	-0.190	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.023	0.010	7.646	0.160	0.160	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.039	-0.012	8.263	0.239	0.239	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.873	0.945	9.544	0.081	0.081	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.071	0.038	4.460	0.256	0.342	-0.001	-0.008	-0.077	0.000
130	A	130	PHE	0	0.006	-0.001	4.298	0.821	1.051	-0.001	-0.011	-0.217	0.000
131	A	131	ILE	0	-0.056	-0.043	6.856	0.318	0.318	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.961	-0.970	6.357	2.592	2.592	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.008	-0.003	2.154	-1.421	-1.029	2.542	-0.545	-2.389	0.002
134	A	134	LEU	0	-0.024	-0.008	5.551	-0.227	-0.227	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.067	0.035	8.199	-0.533	-0.533	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.094	-0.044	10.902	-0.375	-0.375	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.925	0.949	12.914	-0.908	-0.908	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.011	0.014	11.515	-0.077	-0.077	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.022	0.012	15.537	-0.071	-0.071	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.055	0.030	17.499	0.074	0.074	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.023	-0.001	18.883	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.937	0.964	16.540	-0.420	-0.420	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.011	-0.007	17.747	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.035	-0.011	17.954	0.053	0.053	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.007	-0.011	18.687	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.785	-0.829	19.798	0.240	0.240	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.019	0.012	17.943	0.002	0.002	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.028	0.005	22.170	-0.019	-0.019	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.915	-0.964	21.144	0.128	0.128	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.019	0.002	22.138	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.005	-0.020	20.061	0.027	0.027	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.000	0.001	19.758	0.027	0.027	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.013	0.014	21.089	0.025	0.025	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.025	0.018	13.850	0.023	0.023	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.009	-0.008	18.373	0.050	0.050	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.015	0.000	19.437	0.027	0.027	0.000	0.000	0.000	0.000
157	A	157	MET	0	0.024	0.026	16.592	0.032	0.032	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.021	-0.024	17.541	0.026	0.026	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.032	-0.024	19.367	0.030	0.030	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.018	0.025	22.628	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.016	-0.002	18.235	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.010	0.016	20.873	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.000	-0.007	22.532	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.028	0.021	20.088	0.038	0.038	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.027	-0.031	15.282	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.030	0.001	12.377	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.044	-0.017	9.715	0.089	0.089	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.041	-0.029	8.349	0.420	0.420	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.031	0.016	9.170	-0.307	-0.307	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.001	0.007	9.236	0.023	0.023	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.005	0.006	11.042	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.033	-0.021	13.771	-0.050	-0.050	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.018	-0.016	16.256	-0.047	-0.047	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.027	0.027	15.555	0.030	0.030	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.030	-0.019	20.023	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.004	-0.013	23.595	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.029	0.031	26.043	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.031	-0.016	23.375	0.010	0.010	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.015	0.013	14.782	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.791	0.843	18.836	-0.192	-0.192	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.020	-0.013	14.337	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.041	-0.017	14.036	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.019	0.009	13.289	0.098	0.098	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.874	0.936	12.413	-1.091	-1.091	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.036	0.021	14.173	0.142	0.142	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.017	-0.012	15.292	-0.048	-0.048	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.020	0.014	17.861	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.924	-0.967	20.351	0.400	0.400	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.767	-0.885	23.565	0.387	0.387	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.023	0.002	20.443	0.000	0.000	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.881	-0.963	22.981	0.438	0.438	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.001	0.002	26.061	-0.028	-0.028	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.045	-0.017	21.056	-0.017	-0.017	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.004	-0.012	24.302	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.958	0.978	25.612	-0.275	-0.275	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.791	0.876	23.628	-0.451	-0.451	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.000	0.004	21.294	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.917	-0.955	25.421	0.227	0.227	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.060	-0.009	28.300	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.072	-0.029	26.827	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.036	-0.027	28.304	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.895	-0.953	22.790	0.298	0.298	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.963	0.975	25.189	-0.210	-0.210	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	-0.006	23.889	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.093	-0.024	23.045	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.881	-0.970	22.384	0.328	0.328	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.040	0.026	22.697	0.038	0.038	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.893	0.960	21.322	-0.376	-0.376	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.040	0.013	21.571	0.045	0.045	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.031	0.005	18.058	0.022	0.022	0.000	0.000	0.000	0.000

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