FMO DATABASE

FMODB ID: 6GN5Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2004867.084707
FMO2-HF: Nuclear repulsion	1924687.713462
FMO2-HF: Total energy	-80179.371245
FMO2-MP2: Total energy	-80410.754223

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.
-22.904	-16.041	11.317	-7.539	-10.639	-0.063

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 : -0.018 / q_NPA : 0.000

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	0.000	-0.009	3.857	-0.193	1.700	-0.019	-1.013	-0.860	0.004
4	A	4	ARG	1	0.787	0.840	6.455	2.376	2.376	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.842	-0.902	1.932	-14.883	-15.821	6.812	-3.290	-2.584	-0.046
6	A	6	TRP	0	-0.020	-0.016	2.881	-0.333	0.387	0.054	-0.166	-0.608	0.000
7	A	7	MET	0	-0.094	-0.031	7.564	0.294	0.294	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.009	0.009	10.567	0.118	0.118	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.865	0.907	12.941	0.563	0.563	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.894	-0.927	15.214	-0.435	-0.435	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.012	0.020	17.523	0.045	0.045	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.003	0.000	20.054	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.004	-0.005	22.858	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.005	-0.003	25.283	0.026	0.026	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.038	0.027	28.590	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.049	0.027	30.999	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.806	-0.882	33.001	-0.175	-0.175	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.044	-0.034	32.550	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.035	0.019	34.841	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.049	0.019	34.103	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.005	-0.018	34.098	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.925	-0.971	34.802	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.017	0.012	30.294	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.011	-0.003	30.247	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.916	0.959	30.930	0.101	0.101	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.049	0.029	28.254	0.003	0.003	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.006	-0.008	24.954	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.902	0.953	26.904	0.085	0.085	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.890	-0.929	28.788	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.861	0.916	25.078	0.172	0.172	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.010	0.018	23.962	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.017	0.004	19.226	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.953	0.955	21.825	0.167	0.167	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.913	0.982	18.362	0.366	0.366	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.024	0.010	22.348	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.015	0.015	20.632	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.009	-0.001	23.286	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.018	0.008	24.055	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.800	-0.909	27.340	-0.208	-0.208	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.002	0.010	29.915	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.026	-0.008	27.730	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.844	0.892	25.712	0.353	0.353	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.029	0.004	20.789	0.023	0.023	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.057	-0.029	24.843	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.045	0.004	26.003	0.022	0.022	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.046	-0.011	21.343	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.059	0.057	24.879	0.018	0.018	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.066	-0.073	23.164	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.802	-0.894	25.618	-0.132	-0.132	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.822	0.890	27.193	0.164	0.164	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.790	-0.849	27.019	-0.234	-0.234	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.025	-0.019	29.027	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.771	0.860	30.661	0.142	0.142	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.850	-0.910	32.455	-0.126	-0.126	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.004	0.019	34.650	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.002	-0.012	36.071	0.011	0.011	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.011	-0.013	39.471	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.010	0.033	41.804	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.856	0.909	43.896	0.079	0.079	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.021	0.015	47.729	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.026	-0.010	51.143	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.054	-0.049	51.300	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.016	0.018	46.491	0.003	0.003	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.016	-0.016	50.568	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.035	-0.008	47.881	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	TRP	0	0.047	0.010	47.950	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.774	-0.812	48.927	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	68	MET	0	0.029	0.015	43.203	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.040	-0.027	44.372	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.018	-0.002	44.670	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.026	-0.028	44.084	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.003	0.005	39.094	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.050	-0.022	40.262	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.878	0.938	41.738	0.102	0.102	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.011	0.036	37.399	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.035	-0.033	36.716	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.005	-0.018	30.258	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.777	0.832	32.448	0.190	0.190	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.882	-0.918	34.015	-0.153	-0.153	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.020	-0.011	31.916	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.090	-0.014	28.613	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.001	0.009	25.945	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.911	0.955	26.313	0.268	0.268	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.023	-0.008	24.896	0.023	0.023	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.015	-0.002	20.496	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.019	0.001	18.511	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.019	-0.021	16.475	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.034	0.023	10.989	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.775	-0.879	11.927	-1.388	-1.388	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.038	0.001	10.372	-0.297	-0.297	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.858	-0.928	8.297	-2.167	-2.167	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.024	0.011	8.353	-0.166	-0.166	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.051	0.023	4.383	-0.851	-0.728	-0.001	-0.056	-0.066	0.000
94	A	94	LEU	0	-0.006	0.003	2.885	0.245	1.804	0.216	-0.613	-1.161	0.002
95	A	95	GLU	-1	-0.851	-0.966	2.747	-10.107	-7.565	2.259	-1.888	-2.914	-0.024
96	A	96	LYS	1	0.825	0.901	5.853	2.195	2.195	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.023	0.009	8.429	0.414	0.414	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.022	-0.011	8.406	0.301	0.301	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.008	0.013	9.721	0.212	0.212	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.009	0.005	11.896	0.155	0.155	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.096	-0.050	11.769	0.154	0.154	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.976	-0.982	14.085	-0.262	-0.262	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.784	-0.855	15.767	-0.498	-0.498	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.767	0.845	17.735	0.594	0.594	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.934	0.968	19.209	0.241	0.241	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.022	0.023	18.268	0.035	0.035	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.022	0.000	17.479	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.039	-0.070	15.744	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.026	0.018	12.603	0.028	0.028	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.019	0.001	14.746	-0.054	-0.054	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.004	0.009	11.340	-0.064	-0.064	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.011	-0.006	14.298	0.131	0.131	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.839	-0.909	14.244	-1.147	-1.147	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.008	-0.003	16.330	0.106	0.106	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.821	-0.886	19.049	-0.464	-0.464	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.929	0.974	18.936	0.573	0.573	0.000	0.000	0.000	0.000
117	A	117	LEU	0	0.036	0.011	18.195	-0.068	-0.068	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.047	-0.027	13.599	0.058	0.058	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.022	-0.008	14.402	0.024	0.024	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.066	-0.016	14.691	0.005	0.005	0.000	0.000	0.000	0.000
121	A	121	ILE	0	0.047	0.039	7.781	0.025	0.025	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.058	-0.059	12.232	0.074	0.074	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.092	0.022	11.973	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.065	-0.028	12.739	0.068	0.068	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.767	-0.842	9.716	-0.284	-0.284	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.038	0.018	7.894	0.137	0.137	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.034	-0.012	8.397	0.224	0.224	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.840	0.914	9.725	0.298	0.298	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.065	0.042	4.583	0.252	0.327	-0.001	-0.006	-0.067	0.000
130	A	130	PHE	0	0.011	0.001	4.388	0.742	0.947	-0.001	-0.008	-0.196	0.000
131	A	131	ILE	0	-0.064	-0.044	6.963	0.329	0.329	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.946	-0.974	6.559	2.383	2.383	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.012	-0.001	2.219	-1.460	-0.776	1.998	-0.499	-2.183	0.001
134	A	134	LEU	0	-0.018	-0.003	5.563	-0.059	-0.059	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.071	0.038	8.442	-0.475	-0.475	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.090	-0.048	10.952	-0.352	-0.352	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.921	0.949	12.981	-0.820	-0.820	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.008	0.016	11.394	-0.076	-0.076	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.021	0.012	15.652	-0.063	-0.063	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.057	0.030	17.712	0.076	0.076	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.023	0.001	19.053	-0.074	-0.074	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.855	0.920	16.719	-0.393	-0.393	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.007	-0.011	17.902	-0.081	-0.081	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.044	-0.038	18.075	0.053	0.053	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.006	-0.008	18.680	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.744	-0.820	19.833	0.259	0.259	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.030	0.023	18.009	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.032	0.009	22.116	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.905	-0.957	21.022	0.168	0.168	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.019	-0.006	22.015	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.008	-0.017	19.829	0.030	0.030	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.002	0.005	19.527	0.031	0.031	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.007	0.011	20.911	0.026	0.026	0.000	0.000	0.000	0.000
154	A	154	LEU	0	0.026	0.015	13.803	0.022	0.022	0.000	0.000	0.000	0.000
155	A	155	ALA	0	0.020	0.000	18.223	0.049	0.049	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.005	0.006	19.244	0.027	0.027	0.000	0.000	0.000	0.000
157	A	157	MET	0	0.025	0.026	16.452	0.027	0.027	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.021	-0.024	17.401	0.022	0.022	0.000	0.000	0.000	0.000
159	A	159	GLN	0	-0.058	-0.037	19.262	0.031	0.031	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.005	0.015	22.540	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.026	-0.017	18.223	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.026	0.024	20.595	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	PRO	0	-0.006	-0.009	22.511	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.038	0.017	20.268	0.038	0.038	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.032	-0.035	15.452	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	ILE	0	0.036	0.007	12.462	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.038	-0.015	9.678	0.098	0.098	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.035	-0.030	8.588	0.439	0.439	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.019	0.007	9.211	-0.332	-0.332	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.009	0.013	9.272	0.047	0.047	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.005	0.006	11.133	-0.044	-0.044	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.041	-0.016	13.821	-0.054	-0.054	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.001	-0.011	16.380	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	174	HIS	0	0.026	0.023	15.345	0.027	0.027	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.040	-0.023	20.017	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.008	-0.011	23.597	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.020	0.028	25.976	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	TYR	0	-0.019	-0.011	23.335	0.011	0.011	0.000	0.000	0.000	0.000
179	A	179	GLN	0	0.004	0.002	14.682	-0.022	-0.022	0.000	0.000	0.000	0.000
180	A	180	ARG	1	0.811	0.870	19.145	-0.205	-0.205	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.006	-0.004	14.213	0.007	0.007	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.045	-0.022	14.372	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	183	MET	0	0.022	0.014	13.409	0.101	0.101	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.863	0.942	12.680	-1.083	-1.083	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.045	0.018	14.278	0.148	0.148	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.011	-0.015	15.442	-0.057	-0.057	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.026	0.019	17.984	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.919	-0.968	20.452	0.407	0.407	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.775	-0.884	23.626	0.400	0.400	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.012	0.005	20.378	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.899	-0.967	23.085	0.447	0.447	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.007	0.002	26.183	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.053	-0.021	20.995	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.004	-0.008	24.224	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.860	0.922	25.687	-0.285	-0.285	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.827	0.903	23.923	-0.465	-0.465	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.003	0.003	21.264	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.846	-0.905	25.417	0.250	0.250	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.067	-0.016	28.306	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.063	-0.023	26.789	-0.017	-0.017	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.040	-0.029	28.230	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.901	-0.956	22.699	0.328	0.328	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.889	0.925	25.174	-0.235	-0.235	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.006	-0.002	23.838	0.017	0.017	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.086	-0.022	22.999	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.773	-0.878	22.352	0.342	0.342	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.020	0.014	22.857	0.038	0.038	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.854	0.938	21.287	-0.372	-0.372	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.055	0.019	21.796	0.046	0.046	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.034	-0.002	18.120	0.021	0.021	0.000	0.000	0.000	0.000

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