FMO DATABASE

FMODB ID: YVG12

Calculation Name: 2G7S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G7S

Chain ID: A

ChEMBL ID:

UniProt ID: A9CKG4

Base Structure: X-ray

Registration Date: 2023-09-23

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	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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1948688.4263
FMO2-HF: Nuclear repulsion	1875470.950818
FMO2-HF: Total energy	-73217.475482
FMO2-MP2: Total energy	-73429.448166

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-24.867	-20.892	12.281	-6.984	-9.272	0.014

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.033

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	5	GLN	0	0.022	0.008	2.639	-4.873	-1.804	1.739	-1.855	-2.952	0.015
4	A	6	SER	0	0.005	-0.011	1.963	-17.874	-17.603	10.522	-4.893	-5.900	-0.002
5	A	7	LYS	1	0.841	0.909	3.769	-1.431	-0.796	0.020	-0.236	-0.420	0.001
6	A	8	ALA	0	0.009	0.012	5.939	-0.525	-0.525	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.816	-0.907	6.728	1.750	1.750	0.000	0.000	0.000	0.000
8	A	10	ASP	-1	-0.825	-0.905	7.453	-1.294	-1.294	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.068	-0.031	9.441	-0.124	-0.124	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.008	0.005	11.028	-0.109	-0.109	0.000	0.000	0.000	0.000
11	A	13	GLN	0	0.019	0.018	11.319	-0.083	-0.083	0.000	0.000	0.000	0.000
12	A	14	CYS	0	-0.052	-0.003	13.452	-0.057	-0.057	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.031	0.004	15.259	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.756	0.829	15.585	-0.254	-0.254	0.000	0.000	0.000	0.000
15	A	17	THR	0	0.046	0.022	17.577	-0.025	-0.025	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.055	-0.028	18.276	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	19	ILE	0	-0.013	0.006	21.273	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	20	ILE	0	0.048	0.031	22.278	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.857	0.930	23.488	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.010	-0.008	26.741	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	23	GLY	0	0.054	0.048	27.164	0.001	0.001	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.005	-0.027	23.282	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	25	ASN	0	-0.077	-0.052	25.327	0.008	0.008	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.059	-0.010	26.134	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	27	PHE	0	0.020	0.011	19.609	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	28	SER	0	-0.021	-0.030	21.859	0.019	0.019	0.000	0.000	0.000	0.000
27	A	29	TYR	0	0.038	-0.018	17.348	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.002	0.009	17.192	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.798	-0.877	18.408	0.007	0.007	0.000	0.000	0.000	0.000
30	A	32	ILE	0	0.025	-0.003	13.564	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.048	-0.049	13.756	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	34	GLN	0	-0.076	-0.028	14.321	-0.048	-0.048	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.003	0.002	14.488	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.001	0.004	9.173	-0.066	-0.066	0.000	0.000	0.000	0.000
35	A	37	GLY	0	0.016	0.010	9.662	-0.198	-0.198	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.045	-0.010	7.724	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	39	ARG	1	1.017	1.009	10.461	0.097	0.097	0.000	0.000	0.000	0.000
38	A	40	ASN	0	0.095	0.030	13.239	0.059	0.059	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.016	-0.004	15.205	0.040	0.040	0.000	0.000	0.000	0.000
40	A	42	SER	0	-0.016	-0.015	9.872	0.016	0.016	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.001	0.016	11.147	0.105	0.105	0.000	0.000	0.000	0.000
42	A	44	HIS	0	-0.018	-0.014	13.169	0.135	0.135	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.066	-0.032	11.006	0.018	0.018	0.000	0.000	0.000	0.000
44	A	46	HIS	0	-0.010	0.020	6.498	0.470	0.470	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.013	0.000	10.932	0.053	0.053	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.005	0.011	14.842	-0.098	-0.098	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.016	0.002	17.924	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.883	0.936	19.055	-0.115	-0.115	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.029	0.012	20.639	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.816	-0.882	16.377	0.655	0.655	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.009	0.008	15.065	0.022	0.022	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.027	0.002	17.066	0.017	0.017	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.062	-0.016	19.797	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	56	LYS	1	0.843	0.907	14.143	-0.775	-0.775	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.009	0.012	16.436	0.005	0.005	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.002	-0.011	17.294	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.008	-0.021	18.155	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.001	0.015	11.965	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	61	TYR	0	0.005	-0.085	17.057	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	62	ARG	1	0.798	0.860	19.931	-0.260	-0.260	0.000	0.000	0.000	0.000
61	A	63	GLN	0	-0.035	-0.008	17.054	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.774	-0.847	16.203	0.201	0.201	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.010	0.009	20.178	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.810	-0.877	23.866	0.164	0.164	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.005	0.007	21.503	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.016	0.012	23.522	-0.021	-0.021	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.012	-0.015	24.827	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.010	0.014	26.340	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.792	-0.864	24.857	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.038	-0.028	27.172	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.832	-0.888	30.159	0.052	0.052	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.768	0.874	26.677	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.068	-0.047	27.822	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.034	-0.001	32.072	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.005	0.006	35.314	0.005	0.005	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.785	-0.880	38.406	0.013	0.013	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.010	-0.008	38.672	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.025	0.016	39.158	0.002	0.002	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.794	-0.884	38.262	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.003	0.005	34.946	0.003	0.003	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.009	-0.002	34.648	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.766	0.832	36.289	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.001	0.004	32.563	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	TYR	0	0.016	0.010	29.873	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.029	-0.015	32.197	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.023	0.012	33.367	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	89	TYR	0	-0.009	-0.004	24.479	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	90	TRP	0	0.033	0.006	26.655	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.782	-0.863	30.609	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.022	0.021	29.144	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	93	CYS	0	-0.024	-0.014	26.164	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.071	-0.042	27.451	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.030	-0.010	30.418	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.894	-0.945	25.193	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.048	-0.024	26.186	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.064	-0.024	21.009	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	HIS	0	-0.058	-0.060	18.593	0.018	0.018	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.023	0.036	24.375	0.011	0.011	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.050	-0.056	27.153	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	CYM	-1	-0.869	-0.792	26.450	0.112	0.112	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.037	0.010	21.943	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	104	CYS	0	-0.032	-0.011	25.304	0.009	0.009	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.049	-0.008	27.372	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.028	0.004	27.466	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.001	0.008	24.207	0.000	0.000	0.000	0.000	0.000	0.000
106	A	108	ALA	0	-0.007	-0.015	28.868	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.072	-0.037	32.063	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.721	-0.853	28.644	0.110	0.110	0.000	0.000	0.000	0.000
109	A	111	ILE	0	-0.033	-0.013	31.546	0.006	0.006	0.000	0.000	0.000	0.000
110	A	112	PRO	0	-0.042	-0.031	32.875	0.006	0.006	0.000	0.000	0.000	0.000
111	A	113	VAL	0	-0.013	0.001	31.825	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	LEU	0	-0.045	0.001	27.002	0.009	0.009	0.000	0.000	0.000	0.000
113	A	115	PRO	0	0.009	-0.005	25.270	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.875	-0.940	27.873	0.167	0.167	0.000	0.000	0.000	0.000
115	A	117	THR	0	-0.009	-0.021	23.919	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.031	0.011	23.143	0.011	0.011	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.000	0.004	25.429	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.034	-0.021	27.498	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	121	GLU	-1	-0.774	-0.862	22.183	0.294	0.294	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.007	0.003	25.847	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.948	0.961	27.764	-0.143	-0.143	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.057	-0.024	26.808	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	125	HIS	0	0.059	0.004	26.159	0.005	0.005	0.000	0.000	0.000	0.000
124	A	126	PHE	0	-0.010	-0.016	28.019	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.910	0.969	30.205	-0.159	-0.159	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.028	-0.002	28.158	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.013	0.012	30.365	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.010	-0.031	31.825	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.849	-0.912	33.398	0.095	0.095	0.000	0.000	0.000	0.000
130	A	132	TRP	0	-0.027	-0.014	31.903	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.011	-0.002	34.049	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	134	THR	0	-0.031	-0.031	36.518	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.035	0.023	36.344	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	136	VAL	0	-0.049	-0.011	35.421	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.003	-0.006	38.399	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.948	-0.988	41.647	0.051	0.051	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.794	0.862	35.031	-0.051	-0.051	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.032	0.008	42.376	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	141	ILE	0	-0.030	-0.012	43.908	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.041	-0.018	44.956	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.066	-0.033	41.212	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.018	-0.006	46.655	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	ARG	1	0.862	0.925	44.174	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	LEU	0	-0.023	-0.001	42.519	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.011	-0.003	47.162	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	LEU	0	0.009	0.005	45.227	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.020	-0.019	49.478	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.027	0.026	49.686	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	THR	0	0.009	-0.004	46.549	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.080	0.045	43.339	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	153	ARG	1	0.870	0.917	36.930	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.009	-0.004	41.965	0.002	0.002	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.041	-0.044	43.718	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.049	0.032	38.459	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.865	-0.899	38.672	0.076	0.076	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.014	-0.007	40.001	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.039	0.025	36.355	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	MET	0	0.008	0.016	34.354	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.049	-0.026	36.398	0.001	0.001	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.026	-0.026	38.704	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	163	VAL	0	0.035	0.015	33.604	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	164	HIS	1	0.855	0.894	30.862	-0.076	-0.076	0.000	0.000	0.000	0.000
163	A	165	GLY	0	0.026	0.019	35.257	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.005	0.016	37.150	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	MET	0	-0.007	0.030	30.416	0.000	0.000	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.016	-0.009	34.594	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.026	-0.028	36.333	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	170	ALA	0	0.001	0.003	35.450	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.800	0.910	28.235	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.029	-0.005	35.294	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	173	HIS	0	-0.024	-0.015	38.625	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	GLY	0	0.015	0.027	38.274	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	175	ASP	-1	-0.832	-0.930	38.550	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	176	ALA	0	0.002	0.007	35.612	0.004	0.004	0.000	0.000	0.000	0.000
175	A	177	ALA	0	0.001	0.001	36.901	0.002	0.002	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.042	-0.035	39.281	0.003	0.003	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.024	0.010	34.187	0.004	0.004	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.080	0.046	37.861	0.004	0.004	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.060	-0.039	39.299	0.002	0.002	0.000	0.000	0.000	0.000
180	A	182	ILE	0	-0.032	-0.008	40.681	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.024	-0.026	37.192	0.002	0.002	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.811	0.868	37.202	0.009	0.009	0.000	0.000	0.000	0.000
183	A	185	PRO	0	0.015	0.005	42.052	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	MET	0	-0.067	0.003	42.799	0.001	0.001	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.031	0.014	39.156	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.817	-0.895	43.725	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	ARG	1	0.873	0.938	46.222	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.046	-0.015	43.053	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.015	0.004	46.277	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	ALA	0	-0.063	-0.017	47.837	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)