FMO DATABASE

FMODB ID: L7L89

Calculation Name: 2D8N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D8N

Chain ID: A

ChEMBL ID:

UniProt ID: P35243

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	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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2282571.157026
FMO2-HF: Nuclear repulsion	2202358.265713
FMO2-HF: Total energy	-80212.891313
FMO2-MP2: Total energy	-80446.641292

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.
-19.603	-20.868	18.858	-9.062	-8.533	0.027

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 : 0.091 / q_NPA : 0.066

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	ASN	0	-0.023	-0.026	3.276	-4.661	-1.300	0.075	-1.899	-1.538	0.002
4	A	4	SER	0	0.008	0.010	2.270	-1.643	-0.523	1.401	-0.872	-1.650	-0.005
5	A	5	LYS	1	0.876	0.912	2.203	-12.875	-18.621	17.382	-6.291	-5.345	0.030
6	A	6	SER	0	0.035	0.014	5.528	-0.370	-0.370	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.063	0.043	7.997	-0.138	-0.138	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.053	-0.021	8.634	0.013	0.013	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.045	0.018	10.394	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.024	0.016	13.345	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.835	0.879	14.230	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.893	-0.930	17.287	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.039	0.017	17.641	0.010	0.010	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.034	-0.017	16.430	0.011	0.011	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.934	-0.948	19.850	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.801	-0.889	22.748	0.031	0.031	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.027	0.011	20.674	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.040	-0.017	21.018	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.034	-0.006	25.290	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.119	-0.064	27.743	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.046	-0.026	26.248	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.837	0.904	28.728	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.004	0.022	24.217	0.003	0.003	0.000	0.000	0.000	0.000
24	A	24	SER	0	0.003	-0.038	22.293	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.770	-0.892	15.984	0.117	0.117	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.935	-0.956	16.511	0.299	0.299	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.808	-0.872	17.937	0.198	0.198	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.002	0.002	20.062	0.023	0.023	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.019	-0.015	14.565	0.020	0.020	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.003	0.002	15.423	0.084	0.084	0.000	0.000	0.000	0.000
31	A	31	TRP	0	-0.020	-0.004	17.160	0.019	0.019	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.009	-0.006	12.876	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.035	-0.032	9.686	0.053	0.053	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.007	0.001	14.408	0.037	0.037	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.056	0.022	17.524	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.034	-0.016	12.212	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.770	0.882	11.896	-0.703	-0.703	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.881	-0.931	16.699	0.176	0.176	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.102	-0.039	19.078	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.011	0.005	15.541	0.011	0.011	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.045	-0.025	15.513	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.010	0.002	17.372	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.815	0.889	17.800	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.039	-0.013	21.647	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.024	-0.016	24.345	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.085	0.047	27.769	0.011	0.011	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.030	-0.004	30.127	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.092	0.066	23.636	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.043	0.037	28.287	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	GLN	0	0.036	-0.010	29.941	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.082	-0.055	31.093	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.038	-0.016	26.402	0.003	0.003	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.047	0.020	30.898	0.001	0.001	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.001	-0.008	34.283	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.876	0.950	28.740	-0.122	-0.122	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.033	-0.027	30.083	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.013	0.013	35.975	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.024	-0.005	39.402	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.928	-0.959	41.432	0.051	0.051	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.124	-0.067	43.105	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.829	-0.908	41.454	0.042	0.042	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.029	0.021	37.954	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.836	0.920	35.091	-0.056	-0.056	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.026	0.009	38.206	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.011	-0.024	37.512	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.009	-0.002	34.527	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.030	-0.016	34.899	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.020	0.002	36.055	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.011	0.010	33.333	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.059	-0.010	28.449	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.860	0.912	32.576	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.051	-0.024	34.986	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.007	-0.011	29.837	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.806	-0.898	30.199	0.017	0.017	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.018	-0.017	29.704	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.113	-0.064	27.702	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.026	-0.008	31.159	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.831	-0.882	26.892	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.026	-0.011	30.136	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.141	-0.103	25.415	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.076	0.066	25.986	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.812	-0.916	20.933	0.090	0.090	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.006	0.002	19.280	0.009	0.009	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.828	0.887	21.253	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.822	-0.911	22.918	0.030	0.030	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.014	-0.003	22.867	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.006	0.002	22.868	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.013	-0.003	25.872	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.010	0.008	28.696	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.039	-0.025	26.884	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.068	-0.049	27.355	0.000	0.000	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.040	0.003	31.854	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.004	0.032	34.053	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.020	0.004	34.805	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.021	0.007	36.816	0.002	0.002	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.048	0.051	34.863	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.833	0.890	35.781	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.054	0.028	37.698	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.006	-0.014	41.000	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.102	-0.059	37.108	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.875	0.931	32.095	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.004	-0.007	37.680	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.712	-0.835	34.345	0.014	0.014	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.032	0.022	34.978	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.010	-0.006	37.144	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.007	-0.007	40.637	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.016	-0.007	37.086	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.067	-0.013	38.250	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.035	-0.044	40.032	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.817	-0.873	42.022	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.056	-0.045	41.612	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.933	-0.974	41.586	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.043	-0.008	40.428	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.075	-0.035	41.231	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.005	-0.001	43.423	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.164	-0.103	44.346	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.024	0.033	45.228	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.004	-0.053	48.194	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.812	0.887	50.679	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.006	-0.008	51.565	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.726	-0.823	46.218	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.007	-0.003	47.208	0.002	0.002	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.031	-0.011	48.772	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.830	-0.888	44.780	0.022	0.022	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.010	0.011	42.079	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.025	-0.007	45.256	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.019	-0.021	47.922	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.022	-0.007	42.692	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.003	0.003	43.092	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.017	-0.025	44.831	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.796	0.897	44.963	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	132	MET	0	0.020	0.030	40.303	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.036	0.007	43.701	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.011	-0.033	46.546	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.021	-0.013	49.201	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.828	-0.906	52.233	0.029	0.029	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.749	-0.829	48.275	0.040	0.040	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.009	-0.001	51.368	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.759	0.861	53.688	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.015	0.000	52.655	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.036	0.003	51.190	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.002	-0.001	55.188	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.788	-0.894	57.936	0.018	0.018	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.877	-0.937	59.498	0.016	0.016	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.755	-0.850	54.077	0.021	0.021	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.020	-0.001	54.590	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.003	-0.031	54.999	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.046	0.013	51.352	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.778	-0.876	53.051	0.017	0.017	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.770	0.903	56.060	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.870	0.930	49.468	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.028	0.023	52.689	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.854	-0.916	53.810	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.721	0.842	55.952	-0.018	-0.018	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.006	-0.010	50.022	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.003	-0.015	51.307	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.963	0.984	55.759	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.099	-0.057	55.856	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.012	-0.011	49.275	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.048	-0.005	55.381	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.764	0.873	54.147	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.030	-0.036	58.156	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.837	-0.921	58.266	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.868	-0.923	56.661	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.870	-0.900	56.574	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.820	0.894	51.472	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.044	-0.003	49.514	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.039	-0.023	48.027	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.855	-0.937	40.941	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.788	0.873	45.621	0.004	0.004	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.734	-0.825	47.843	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.028	0.025	43.504	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.006	0.012	42.746	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.823	-0.900	46.815	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.016	0.006	50.373	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.064	-0.063	46.675	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.038	-0.013	45.547	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.029	-0.005	49.435	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.013	-0.001	52.587	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.955	0.976	48.644	-0.020	-0.020	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.797	-0.873	51.438	0.019	0.019	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.036	0.032	50.269	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.019	0.012	44.698	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.611	0.765	47.462	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.029	-0.014	49.384	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.052	0.037	45.191	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.011	0.005	43.352	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.051	-0.029	44.992	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.718	-0.830	41.027	0.043	0.043	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.082	-0.025	44.200	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.023	-0.005	42.788	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.851	0.920	45.302	-0.039	-0.039	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.065	-0.028	46.813	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.854	0.912	49.710	-0.029	-0.029	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.782	-0.860	49.534	0.027	0.027	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.835	0.885	51.722	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.001	0.013	54.894	-0.001	-0.001	0.000	0.000	0.000	0.000

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