FMO DATABASE

FMODB ID: 66QMZ

Calculation Name: 5FWH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5FWH

Chain ID: A

ChEMBL ID:

UniProt ID: A4IKE7

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2133761.532375
FMO2-HF: Nuclear repulsion	2056287.30201
FMO2-HF: Total energy	-77474.230365
FMO2-MP2: Total energy	-77699.137843

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.
-14.969	-12.348	21.092	-9.612	-14.101	-0.061

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 : -0.020 / q_NPA : 0.001

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	GLN	0	0.046	0.016	2.968	-0.339	2.117	2.647	-1.682	-3.422	0.000
4	A	4	LEU	0	-0.028	-0.007	5.483	-0.976	-0.944	-0.001	-0.016	-0.015	0.000
5	A	5	TRP	0	-0.005	-0.007	6.890	0.245	0.245	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.012	-0.008	11.339	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.002	0.005	14.488	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.033	0.009	16.800	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.834	-0.901	20.613	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.002	0.020	22.206	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.038	-0.019	17.536	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.018	-0.011	12.519	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.033	-0.017	12.313	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.027	-0.015	6.270	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	PHE	0	0.024	0.009	7.012	-0.095	-0.095	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.022	-0.001	2.380	-4.117	-3.812	4.181	-1.960	-2.526	-0.014
17	A	17	LEU	0	-0.047	-0.018	4.853	-0.744	-0.624	-0.001	-0.034	-0.085	0.000
18	A	18	THR	0	-0.021	-0.046	5.256	0.086	0.086	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.061	-0.063	6.964	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.874	-0.879	8.976	0.510	0.510	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.827	-0.898	10.859	0.157	0.157	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.809	0.901	11.997	-0.131	-0.131	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.007	-0.016	14.309	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.010	0.019	11.838	0.009	0.009	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.031	-0.032	15.162	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.003	0.005	15.079	0.011	0.011	0.000	0.000	0.000	0.000
27	A	27	GLY	0	0.041	-0.004	17.555	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.012	0.006	19.929	0.005	0.005	0.000	0.000	0.000	0.000
29	A	29	GLN	0	-0.015	-0.008	21.746	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.006	-0.017	19.384	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.930	-0.948	18.674	0.047	0.047	0.000	0.000	0.000	0.000
32	A	32	HIS	0	-0.076	-0.038	17.767	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	HIS	0	0.008	0.002	12.409	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.005	-0.004	11.755	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.001	-0.004	14.343	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.013	0.002	17.344	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.006	-0.013	19.635	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.050	-0.037	22.790	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.009	0.003	22.941	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.023	-0.047	25.024	0.005	0.005	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.036	-0.002	20.603	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.810	0.895	26.392	0.011	0.011	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.097	-0.066	27.738	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.008	0.013	26.878	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	TYR	0	-0.017	-0.009	21.612	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.001	0.005	18.752	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.018	-0.009	18.837	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.019	0.003	13.397	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.929	-0.960	15.027	0.082	0.082	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.791	0.879	8.975	0.051	0.051	0.000	0.000	0.000	0.000
51	A	51	LYN	0	-0.042	-0.019	13.271	0.037	0.037	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.055	-0.040	12.796	0.039	0.039	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.846	-0.923	14.515	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.025	0.016	10.747	0.023	0.023	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.056	0.000	11.018	0.032	0.032	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.081	-0.037	11.844	-0.096	-0.096	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.017	0.010	10.121	0.038	0.038	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.036	0.029	14.032	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.012	0.005	17.042	0.017	0.017	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.007	-0.006	19.246	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.022	0.003	21.688	0.001	0.001	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.047	0.017	24.300	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.035	0.005	25.366	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.912	0.946	25.865	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.022	-0.023	20.867	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.063	-0.039	22.700	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.006	0.002	21.431	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.873	-0.924	17.192	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.057	-0.009	13.373	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.968	0.961	13.001	0.214	0.214	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.035	-0.008	8.772	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.838	0.929	9.176	0.688	0.688	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.072	0.012	11.146	0.130	0.130	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.049	0.000	13.541	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.024	-0.004	16.276	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.012	0.015	19.366	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.020	0.000	21.267	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.886	-0.946	23.906	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.007	-0.004	23.652	0.005	0.005	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.783	-0.829	27.069	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.014	0.007	28.925	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.057	-0.032	25.045	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.010	0.009	24.990	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	84	MET	0	0.050	0.017	18.711	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.039	-0.019	17.249	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.011	0.004	14.387	0.015	0.015	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.030	0.003	12.684	-0.032	-0.032	0.000	0.000	0.000	0.000
88	A	88	TRP	0	-0.003	-0.008	6.929	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.034	0.011	4.860	0.387	0.387	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.028	0.003	6.788	0.104	0.104	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.862	-0.920	4.054	-1.850	-1.444	0.000	-0.246	-0.160	-0.001
92	A	92	GLU	-1	-0.862	-0.899	1.954	-6.348	-8.150	9.020	-4.050	-3.168	-0.035
93	A	93	GLN	0	-0.076	-0.060	2.188	-4.220	-3.318	5.246	-1.822	-4.326	-0.011
94	A	94	ARG	1	0.787	0.896	3.304	2.314	2.516	0.000	0.198	-0.399	0.000
95	A	95	LYS	1	0.933	0.960	6.331	0.000	0.000	0.000	0.000	0.000	0.000
96	A	96	TYR	0	0.017	0.003	8.274	0.115	0.115	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.034	-0.041	12.074	-0.059	-0.059	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.026	0.006	14.756	0.018	0.018	0.000	0.000	0.000	0.000
99	A	99	TYR	0	-0.016	-0.008	18.180	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.003	-0.012	20.476	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.005	0.002	23.002	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.048	-0.025	25.639	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.047	-0.007	24.115	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	SER	0	0.012	-0.010	27.151	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.811	-0.878	26.727	-0.084	-0.084	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.027	0.014	20.283	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.036	-0.013	22.806	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.024	-0.006	17.218	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.031	-0.014	20.480	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ASN	0	0.022	0.008	21.230	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.797	-0.837	22.855	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	112	PRO	0	-0.013	-0.027	25.394	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.071	-0.034	27.380	0.005	0.005	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.005	0.015	22.489	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.814	-0.899	22.508	-0.092	-0.092	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.053	-0.019	16.056	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.915	-0.952	19.355	-0.117	-0.117	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.049	-0.056	14.978	-0.025	-0.025	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.025	0.005	17.096	0.017	0.017	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.073	-0.029	13.092	0.039	0.039	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.008	-0.013	16.660	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.810	0.883	18.539	0.103	0.103	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.019	-0.006	16.734	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.047	-0.032	22.562	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.009	0.012	18.674	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.827	0.888	23.251	0.086	0.086	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.810	0.928	25.335	0.078	0.078	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.009	-0.005	27.248	0.010	0.010	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.875	0.922	29.483	0.052	0.052	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.029	0.023	28.249	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.030	-0.008	25.359	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	TRP	0	0.002	-0.001	21.745	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.043	-0.023	23.210	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.031	0.021	20.049	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.048	-0.037	22.796	0.010	0.010	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.017	0.009	22.707	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.859	-0.948	24.217	-0.079	-0.079	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.925	-0.961	25.316	-0.072	-0.072	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.942	-0.976	25.101	-0.101	-0.101	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.026	-0.001	20.894	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.033	-0.013	19.684	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.010	0.008	16.741	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.006	-0.020	15.311	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.014	0.000	15.729	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	145	ASN	0	-0.070	-0.056	13.486	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.042	0.034	14.102	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.027	-0.016	14.714	0.016	0.016	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.007	-0.001	18.555	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.045	-0.018	19.105	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.028	-0.036	22.549	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.904	-0.933	25.759	-0.065	-0.065	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.010	-0.003	25.254	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	VAL	0	0.005	0.007	22.396	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.051	-0.027	23.612	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.028	-0.005	18.201	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.784	0.843	18.603	0.138	0.138	0.000	0.000	0.000	0.000
157	A	157	ASN	0	0.001	-0.011	17.489	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.024	-0.010	13.427	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.779	-0.831	13.547	-0.159	-0.159	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.033	-0.023	9.364	-0.025	-0.025	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.017	0.014	12.545	0.035	0.035	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.032	-0.020	9.277	-0.043	-0.043	0.000	0.000	0.000	0.000
163	A	163	CYS	0	0.048	0.034	12.442	0.026	0.026	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.026	0.007	11.841	-0.024	-0.024	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.044	-0.025	8.856	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	166	MET	0	-0.013	0.013	8.619	-0.138	-0.138	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.002	0.009	5.249	0.127	0.127	0.000	0.000	0.000	0.000
168	A	168	PHE	0	0.023	0.007	9.875	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.006	0.000	9.576	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	PHE	0	0.049	0.031	12.833	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.049	-0.030	11.808	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.843	-0.905	15.532	-0.093	-0.093	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.843	-0.925	19.373	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.858	-0.937	22.046	-0.082	-0.082	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.034	-0.009	17.542	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.037	0.028	15.483	-0.020	-0.020	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.026	-0.015	11.133	0.011	0.011	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.031	0.014	11.282	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.028	-0.022	4.850	-0.014	-0.014	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.020	0.007	6.855	0.045	0.045	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.046	0.017	5.863	-0.088	-0.088	0.000	0.000	0.000	0.000
182	A	182	GLU	-1	-0.899	-0.932	6.903	-0.269	-0.269	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.847	-0.911	10.232	-0.055	-0.055	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.018	0.001	11.673	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.012	0.015	14.218	0.034	0.034	0.000	0.000	0.000	0.000
186	A	186	SER	0	0.009	-0.031	18.033	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.004	0.007	20.006	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.016	0.002	19.285	0.010	0.010	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.027	-0.020	21.675	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.843	-0.915	16.376	-0.070	-0.070	0.000	0.000	0.000	0.000
191	A	191	THR	0	-0.037	-0.029	17.722	0.007	0.007	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.093	-0.051	13.338	0.020	0.020	0.000	0.000	0.000	0.000
193	A	193	PRO	0	-0.006	0.003	15.140	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	194	PRO	0	0.054	0.036	11.482	0.016	0.016	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.079	-0.025	6.540	0.220	0.220	0.000	0.000	0.000	0.000

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