FMO DATABASE

FMODB ID: JQ3Z9

Calculation Name: 2G7L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G7L

Chain ID: A

ChEMBL ID:

UniProt ID: Q93JG8

Base Structure: X-ray

Registration Date: 2023-09-21

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	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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1984550.665772
FMO2-HF: Nuclear repulsion	1908664.076053
FMO2-HF: Total energy	-75886.589719
FMO2-MP2: Total energy	-76111.59751

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:16:LYS)

Summations of interaction energy for fragment #1(A:16:LYS)

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.
-41.649	-40.616	-0.001	-0.473	-0.559	0.002

Interaction energy analysis for fragmet #1(A:16:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.012 / q_NPA : 0.992

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	18	ALA	0	0.018	0.012	3.915	-1.320	-0.287	-0.001	-0.473	-0.559	0.002
4	A	19	LEU	0	0.027	0.027	6.242	2.449	2.449	0.000	0.000	0.000	0.000
5	A	20	SER	0	0.023	0.008	8.333	1.272	1.272	0.000	0.000	0.000	0.000
6	A	21	ARG	1	0.913	0.928	11.956	13.234	13.234	0.000	0.000	0.000	0.000
7	A	22	ARG	1	0.923	0.951	12.602	17.470	17.470	0.000	0.000	0.000	0.000
8	A	23	TRP	0	-0.004	0.008	5.526	0.218	0.218	0.000	0.000	0.000	0.000
9	A	24	ILE	0	0.039	0.030	12.103	0.390	0.390	0.000	0.000	0.000	0.000
10	A	25	VAL	0	0.011	-0.004	14.023	0.574	0.574	0.000	0.000	0.000	0.000
11	A	26	ASP	-1	-0.827	-0.898	15.180	-14.350	-14.350	0.000	0.000	0.000	0.000
12	A	27	THR	0	-0.031	-0.029	12.719	0.246	0.246	0.000	0.000	0.000	0.000
13	A	28	ALA	0	-0.025	-0.008	15.237	0.515	0.515	0.000	0.000	0.000	0.000
14	A	29	VAL	0	0.026	0.012	18.280	0.545	0.545	0.000	0.000	0.000	0.000
15	A	30	ALA	0	-0.024	-0.013	17.104	0.538	0.538	0.000	0.000	0.000	0.000
16	A	31	LEU	0	0.018	0.001	17.403	0.394	0.394	0.000	0.000	0.000	0.000
17	A	32	MET	0	-0.038	-0.015	19.433	0.455	0.455	0.000	0.000	0.000	0.000
18	A	33	ARG	1	0.910	0.958	22.743	10.612	10.612	0.000	0.000	0.000	0.000
19	A	34	ALA	0	-0.009	0.021	20.975	0.316	0.316	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.854	-0.918	20.050	-12.284	-12.284	0.000	0.000	0.000	0.000
21	A	36	GLY	0	0.004	0.022	24.034	0.222	0.222	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.035	-0.004	24.443	0.081	0.081	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.837	-0.910	25.139	-10.093	-10.093	0.000	0.000	0.000	0.000
24	A	39	LYS	1	0.791	0.878	22.048	10.217	10.217	0.000	0.000	0.000	0.000
25	A	40	VAL	0	0.004	0.021	19.846	-0.624	-0.624	0.000	0.000	0.000	0.000
26	A	41	THR	0	-0.028	-0.009	20.235	0.102	0.102	0.000	0.000	0.000	0.000
27	A	42	MET	0	0.057	0.015	17.401	-0.405	-0.405	0.000	0.000	0.000	0.000
28	A	43	ARG	1	0.952	0.978	16.510	12.257	12.257	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.708	0.808	16.170	13.503	13.503	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.029	0.024	14.343	-0.356	-0.356	0.000	0.000	0.000	0.000
31	A	46	ALA	0	-0.015	-0.017	12.285	-0.829	-0.829	0.000	0.000	0.000	0.000
32	A	47	GLN	0	-0.025	-0.007	11.078	-0.681	-0.681	0.000	0.000	0.000	0.000
33	A	48	GLU	-1	-0.811	-0.884	11.236	-16.473	-16.473	0.000	0.000	0.000	0.000
34	A	49	LEU	0	-0.082	-0.037	8.636	-0.558	-0.558	0.000	0.000	0.000	0.000
35	A	50	ASP	-1	-0.941	-0.946	5.884	-27.645	-27.645	0.000	0.000	0.000	0.000
36	A	51	THR	0	-0.016	-0.017	6.940	-2.235	-2.235	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.021	0.011	8.967	1.809	1.809	0.000	0.000	0.000	0.000
38	A	53	PRO	0	0.016	-0.024	12.426	-0.231	-0.231	0.000	0.000	0.000	0.000
39	A	54	ALA	0	-0.012	-0.007	14.636	0.365	0.365	0.000	0.000	0.000	0.000
40	A	55	SER	0	-0.004	-0.005	9.849	0.464	0.464	0.000	0.000	0.000	0.000
41	A	56	LEU	0	0.007	0.002	11.676	0.077	0.077	0.000	0.000	0.000	0.000
42	A	57	TYR	0	-0.034	-0.014	14.116	0.588	0.588	0.000	0.000	0.000	0.000
43	A	58	VAL	0	-0.008	0.017	14.133	0.727	0.727	0.000	0.000	0.000	0.000
44	A	59	TYR	0	-0.067	-0.038	11.141	0.791	0.791	0.000	0.000	0.000	0.000
45	A	60	VAL	0	0.035	0.023	16.913	0.798	0.798	0.000	0.000	0.000	0.000
46	A	61	ALA	0	0.062	0.031	19.263	-0.245	-0.245	0.000	0.000	0.000	0.000
47	A	62	ASN	0	-0.022	-0.019	21.647	0.306	0.306	0.000	0.000	0.000	0.000
48	A	63	THR	0	0.056	0.013	22.856	-0.297	-0.297	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.048	0.041	24.251	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.800	-0.898	22.775	-11.705	-11.705	0.000	0.000	0.000	0.000
51	A	66	LEU	0	0.003	-0.002	18.783	-0.207	-0.207	0.000	0.000	0.000	0.000
52	A	67	HIS	0	-0.021	-0.015	22.221	0.269	0.269	0.000	0.000	0.000	0.000
53	A	68	ALA	0	0.070	0.047	25.351	0.124	0.124	0.000	0.000	0.000	0.000
54	A	69	ALA	0	-0.024	-0.014	21.381	0.136	0.136	0.000	0.000	0.000	0.000
55	A	70	VAL	0	-0.007	-0.009	21.529	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	71	LEU	0	-0.014	-0.006	23.714	0.199	0.199	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.810	-0.940	25.101	-10.342	-10.342	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.027	-0.002	22.789	0.173	0.173	0.000	0.000	0.000	0.000
59	A	74	LEU	0	-0.038	-0.027	24.853	0.143	0.143	0.000	0.000	0.000	0.000
60	A	75	LEU	0	0.009	0.003	27.703	0.330	0.330	0.000	0.000	0.000	0.000
61	A	76	GLY	0	-0.050	-0.014	28.393	0.168	0.168	0.000	0.000	0.000	0.000
62	A	77	GLU	-1	-1.024	-1.006	29.367	-8.817	-8.817	0.000	0.000	0.000	0.000
63	A	78	VAL	0	-0.034	-0.018	31.552	0.209	0.209	0.000	0.000	0.000	0.000
64	A	79	ASP	-1	-0.838	-0.899	34.664	-7.582	-7.582	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.057	-0.027	34.482	0.166	0.166	0.000	0.000	0.000	0.000
66	A	81	THR	0	-0.032	-0.017	37.931	0.045	0.045	0.000	0.000	0.000	0.000
67	A	82	GLY	0	0.031	0.005	40.431	0.175	0.175	0.000	0.000	0.000	0.000
68	A	83	ALA	0	0.018	0.011	41.862	-0.117	-0.117	0.000	0.000	0.000	0.000
69	A	84	GLY	0	-0.037	-0.033	44.192	0.025	0.025	0.000	0.000	0.000	0.000
70	A	85	ALA	0	-0.013	0.018	47.396	0.070	0.070	0.000	0.000	0.000	0.000
71	A	86	GLU	-1	-0.918	-0.961	48.850	-5.713	-5.713	0.000	0.000	0.000	0.000
72	A	87	GLU	-1	-0.894	-0.958	48.319	-6.330	-6.330	0.000	0.000	0.000	0.000
73	A	88	ASP	-1	-0.848	-0.916	50.949	-5.629	-5.629	0.000	0.000	0.000	0.000
74	A	89	TRP	0	0.017	0.011	48.896	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	90	ARG	1	0.791	0.889	48.354	5.516	5.516	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.930	-0.979	49.237	-5.993	-5.993	0.000	0.000	0.000	0.000
77	A	92	GLN	0	0.058	0.030	45.577	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	93	LEU	0	0.022	-0.003	43.943	-0.143	-0.143	0.000	0.000	0.000	0.000
79	A	94	ARG	1	0.795	0.892	44.356	5.802	5.802	0.000	0.000	0.000	0.000
80	A	95	ALA	0	-0.005	0.010	43.975	-0.087	-0.087	0.000	0.000	0.000	0.000
81	A	96	VAL	0	0.044	0.022	39.641	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	97	LEU	0	-0.021	0.001	39.740	-0.149	-0.149	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.026	-0.011	40.851	-0.037	-0.037	0.000	0.000	0.000	0.000
84	A	99	SER	0	0.000	-0.006	37.695	-0.086	-0.086	0.000	0.000	0.000	0.000
85	A	100	TYR	0	-0.004	-0.019	33.973	-0.256	-0.256	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.014	-0.045	36.280	-0.132	-0.132	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.041	-0.022	38.094	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.030	0.025	31.548	-0.084	-0.084	0.000	0.000	0.000	0.000
89	A	104	LEU	0	-0.051	-0.025	33.334	-0.149	-0.149	0.000	0.000	0.000	0.000
90	A	105	PHE	0	-0.027	-0.028	35.067	0.018	0.018	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.018	0.016	33.373	0.044	0.044	0.000	0.000	0.000	0.000
92	A	107	HIS	0	-0.017	-0.013	28.849	-0.219	-0.219	0.000	0.000	0.000	0.000
93	A	108	PRO	0	0.070	0.049	32.363	-0.189	-0.189	0.000	0.000	0.000	0.000
94	A	109	GLN	0	-0.056	-0.035	29.972	0.221	0.221	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.014	-0.002	26.830	-0.149	-0.149	0.000	0.000	0.000	0.000
96	A	111	ALA	0	0.057	0.036	30.736	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	112	ARG	1	0.825	0.903	33.713	7.878	7.878	0.000	0.000	0.000	0.000
98	A	113	SER	0	-0.046	-0.046	29.078	0.107	0.107	0.000	0.000	0.000	0.000
99	A	114	ALA	0	0.023	0.022	31.417	-0.103	-0.103	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.078	-0.033	32.357	0.101	0.101	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.067	-0.017	31.205	0.062	0.062	0.000	0.000	0.000	0.000
102	A	117	ALA	0	-0.043	-0.035	28.671	-0.071	-0.071	0.000	0.000	0.000	0.000
103	A	118	ARG	1	0.847	0.905	30.145	8.115	8.115	0.000	0.000	0.000	0.000
104	A	119	PRO	0	-0.017	-0.016	27.806	-0.252	-0.252	0.000	0.000	0.000	0.000
105	A	120	SER	0	-0.029	-0.006	26.143	0.145	0.145	0.000	0.000	0.000	0.000
106	A	121	GLY	0	-0.008	0.012	25.433	-0.233	-0.233	0.000	0.000	0.000	0.000
107	A	122	GLU	-1	-0.853	-0.954	25.622	-9.633	-9.633	0.000	0.000	0.000	0.000
108	A	123	ASN	0	-0.006	0.003	26.466	0.492	0.492	0.000	0.000	0.000	0.000
109	A	124	TYR	0	0.032	0.022	29.182	0.412	0.412	0.000	0.000	0.000	0.000
110	A	125	LEU	0	0.008	-0.007	29.016	0.344	0.344	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.911	0.963	29.951	9.512	9.512	0.000	0.000	0.000	0.000
112	A	127	LEU	0	-0.012	0.002	33.397	0.280	0.280	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.017	-0.032	34.608	0.257	0.257	0.000	0.000	0.000	0.000
114	A	129	GLU	-1	-0.930	-0.948	36.042	-7.542	-7.542	0.000	0.000	0.000	0.000
115	A	130	ARG	1	0.849	0.913	37.747	7.278	7.278	0.000	0.000	0.000	0.000
116	A	131	VAL	0	-0.040	-0.027	39.388	0.239	0.239	0.000	0.000	0.000	0.000
117	A	132	LEU	0	0.007	-0.007	39.179	0.232	0.232	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.827	-0.884	42.025	-6.684	-6.684	0.000	0.000	0.000	0.000
119	A	134	LEU	0	0.009	0.001	43.205	0.192	0.192	0.000	0.000	0.000	0.000
120	A	135	LEU	0	-0.008	-0.008	45.280	0.182	0.182	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.014	0.000	46.528	0.165	0.165	0.000	0.000	0.000	0.000
122	A	137	ARG	1	0.756	0.873	46.168	6.475	6.475	0.000	0.000	0.000	0.000
123	A	138	SER	0	-0.081	-0.042	50.684	0.161	0.161	0.000	0.000	0.000	0.000
124	A	139	GLY	0	-0.008	-0.003	52.346	0.130	0.130	0.000	0.000	0.000	0.000
125	A	140	ALA	0	-0.067	-0.027	51.746	0.051	0.051	0.000	0.000	0.000	0.000
126	A	141	PRO	0	0.055	0.022	51.937	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	142	GLY	0	0.066	0.025	48.676	-0.072	-0.072	0.000	0.000	0.000	0.000
128	A	143	ALA	0	-0.006	-0.008	47.319	-0.129	-0.129	0.000	0.000	0.000	0.000
129	A	144	GLN	0	-0.004	-0.018	47.599	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	145	VAL	0	0.006	0.003	45.489	-0.062	-0.062	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.025	0.023	43.492	-0.127	-0.127	0.000	0.000	0.000	0.000
132	A	147	TRP	0	-0.028	-0.034	42.996	-0.079	-0.079	0.000	0.000	0.000	0.000
133	A	148	GLY	0	0.026	0.004	44.678	-0.043	-0.043	0.000	0.000	0.000	0.000
134	A	149	VAL	0	0.035	0.016	40.673	0.003	0.003	0.000	0.000	0.000	0.000
135	A	150	ASP	-1	-0.793	-0.863	39.030	-7.797	-7.797	0.000	0.000	0.000	0.000
136	A	151	LYS	1	0.888	0.953	41.086	6.757	6.757	0.000	0.000	0.000	0.000
137	A	152	LEU	0	0.018	0.004	43.407	0.025	0.025	0.000	0.000	0.000	0.000
138	A	153	LEU	0	0.016	0.019	37.064	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	154	GLN	0	-0.026	-0.007	39.416	0.004	0.004	0.000	0.000	0.000	0.000
140	A	155	ASP	-1	-0.825	-0.893	40.412	-6.519	-6.519	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.029	0.026	40.253	0.031	0.031	0.000	0.000	0.000	0.000
142	A	157	THR	0	-0.042	-0.042	35.819	-0.128	-0.128	0.000	0.000	0.000	0.000
143	A	158	ALA	0	-0.020	-0.014	38.547	-0.082	-0.082	0.000	0.000	0.000	0.000
144	A	159	THR	0	0.030	0.011	41.019	0.059	0.059	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.006	-0.006	37.685	0.049	0.049	0.000	0.000	0.000	0.000
146	A	161	ALA	0	-0.036	-0.011	37.487	-0.088	-0.088	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.956	-0.968	38.511	-6.651	-6.651	0.000	0.000	0.000	0.000
148	A	163	GLN	0	-0.082	-0.029	39.038	0.201	0.201	0.000	0.000	0.000	0.000
149	A	164	ALA	0	-0.038	-0.029	38.849	-0.147	-0.147	0.000	0.000	0.000	0.000
150	A	165	THR	0	0.019	0.016	33.163	-0.060	-0.060	0.000	0.000	0.000	0.000
151	A	177	SER	0	0.042	0.006	48.841	0.040	0.040	0.000	0.000	0.000	0.000
152	A	178	ALA	0	0.033	0.002	50.087	0.105	0.105	0.000	0.000	0.000	0.000
153	A	179	THR	0	0.056	0.024	50.382	0.085	0.085	0.000	0.000	0.000	0.000
154	A	180	VAL	0	0.025	0.016	52.266	0.102	0.102	0.000	0.000	0.000	0.000
155	A	181	ARG	1	0.913	0.950	50.929	5.779	5.779	0.000	0.000	0.000	0.000
156	A	182	ALA	0	0.063	0.037	55.922	0.081	0.081	0.000	0.000	0.000	0.000
157	A	183	LEU	0	-0.029	-0.015	55.447	0.070	0.070	0.000	0.000	0.000	0.000
158	A	184	ARG	1	0.873	0.920	57.113	5.229	5.229	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.916	-0.941	60.324	-4.954	-4.954	0.000	0.000	0.000	0.000
160	A	186	ALA	0	-0.060	-0.015	61.556	0.052	0.052	0.000	0.000	0.000	0.000
161	A	187	ASP	-1	-0.889	-0.935	63.294	-4.494	-4.494	0.000	0.000	0.000	0.000
162	A	188	GLU	-1	-0.933	-0.988	67.093	-4.387	-4.387	0.000	0.000	0.000	0.000
163	A	189	ALA	0	-0.036	-0.012	69.010	0.017	0.017	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.005	-0.023	66.244	0.038	0.038	0.000	0.000	0.000	0.000
165	A	191	HIS	0	-0.044	-0.016	62.778	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	192	PRO	0	0.109	0.071	65.906	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	193	ALA	0	-0.032	-0.012	64.462	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	194	ILE	0	0.026	0.000	60.050	-0.039	-0.039	0.000	0.000	0.000	0.000
169	A	195	ALA	0	0.039	0.029	63.122	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.005	-0.007	65.737	0.021	0.021	0.000	0.000	0.000	0.000
171	A	197	HIS	0	-0.095	-0.049	61.691	0.001	0.001	0.000	0.000	0.000	0.000
172	A	198	MET	0	-0.020	0.029	59.591	-0.144	-0.144	0.000	0.000	0.000	0.000
173	A	199	PRO	0	0.016	-0.006	60.907	0.064	0.064	0.000	0.000	0.000	0.000
174	A	200	LEU	0	0.027	-0.012	59.241	-0.100	-0.100	0.000	0.000	0.000	0.000
175	A	201	LEU	0	0.007	0.014	56.904	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	202	VAL	0	-0.044	-0.033	54.938	-0.116	-0.116	0.000	0.000	0.000	0.000
177	A	203	ALA	0	-0.041	0.007	54.837	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	204	GLY	0	0.021	0.010	54.036	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	205	SER	0	-0.017	-0.027	49.589	-0.112	-0.112	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.076	0.019	45.514	0.027	0.027	0.000	0.000	0.000	0.000
181	A	207	HIS	0	0.033	0.009	47.215	-0.083	-0.083	0.000	0.000	0.000	0.000
182	A	208	ASP	-1	-0.837	-0.900	48.047	-5.641	-5.641	0.000	0.000	0.000	0.000
183	A	209	ARG	1	0.822	0.905	49.213	5.700	5.700	0.000	0.000	0.000	0.000
184	A	210	LEU	0	0.072	0.051	43.683	0.013	0.013	0.000	0.000	0.000	0.000
185	A	211	ARG	1	0.896	0.954	47.943	5.742	5.742	0.000	0.000	0.000	0.000
186	A	212	TRP	0	-0.007	-0.007	50.405	0.016	0.016	0.000	0.000	0.000	0.000
187	A	213	SER	0	0.017	-0.015	47.461	0.068	0.068	0.000	0.000	0.000	0.000
188	A	214	PHE	0	0.066	0.041	46.745	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	215	ASP	-1	-0.797	-0.862	49.180	-5.660	-5.660	0.000	0.000	0.000	0.000
190	A	216	VAL	0	-0.027	-0.005	52.477	0.056	0.056	0.000	0.000	0.000	0.000
191	A	217	LEU	0	0.012	0.014	46.669	0.051	0.051	0.000	0.000	0.000	0.000
192	A	218	VAL	0	0.044	0.026	49.172	0.024	0.024	0.000	0.000	0.000	0.000
193	A	219	ASN	0	-0.046	-0.003	51.329	0.053	0.053	0.000	0.000	0.000	0.000
194	A	220	GLY	0	0.037	0.021	53.852	0.076	0.076	0.000	0.000	0.000	0.000
195	A	221	ILE	0	0.010	0.023	47.534	0.024	0.024	0.000	0.000	0.000	0.000
196	A	222	THR	0	-0.047	-0.040	51.619	0.066	0.066	0.000	0.000	0.000	0.000
197	A	223	ARG	1	0.856	0.919	53.860	5.323	5.323	0.000	0.000	0.000	0.000
198	A	224	THR	0	-0.045	-0.019	53.864	0.130	0.130	0.000	0.000	0.000	0.000
199	A	225	PRO	0	0.008	0.006	53.744	-0.108	-0.108	0.000	0.000	0.000	0.000
200	A	226	VAL	0	-0.022	-0.008	49.344	0.002	0.002	0.000	0.000	0.000	0.000
201	A	227	PRO	0	-0.028	-0.001	52.448	0.040	0.040	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.034	0.019	52.184	-0.111	-0.111	0.000	0.000	0.000	0.000
203	A	229	PRO	0	0.014	-0.013	50.239	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	230	ALA	0	-0.040	-0.004	51.073	0.168	0.168	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:LYS)