FMO DATABASE

FMODB ID: 3JQ5L

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1990709.54738
FMO2-HF: Nuclear repulsion	1914821.973687
FMO2-HF: Total energy	-75887.573694
FMO2-MP2: Total energy	-76112.421353

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.
-43.005	-41.768	-0.007	-0.582	-0.647	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 : 0.993 / q_NPA : 0.991

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	0.017	0.008	3.908	-1.407	-0.170	-0.007	-0.582	-0.647	0.002
4	A	19	LEU	0	0.024	0.020	6.474	3.009	3.009	0.000	0.000	0.000	0.000
5	A	20	SER	0	0.011	0.005	8.204	1.168	1.168	0.000	0.000	0.000	0.000
6	A	21	ARG	1	0.820	0.866	11.954	13.387	13.387	0.000	0.000	0.000	0.000
7	A	22	ARG	1	0.922	0.960	12.951	17.472	17.472	0.000	0.000	0.000	0.000
8	A	23	TRP	0	0.041	0.029	5.811	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	24	ILE	0	0.017	0.021	12.036	0.295	0.295	0.000	0.000	0.000	0.000
10	A	25	VAL	0	0.030	0.005	13.914	0.542	0.542	0.000	0.000	0.000	0.000
11	A	26	ASP	-1	-0.827	-0.905	15.424	-14.568	-14.568	0.000	0.000	0.000	0.000
12	A	27	THR	0	-0.035	-0.030	13.144	0.364	0.364	0.000	0.000	0.000	0.000
13	A	28	ALA	0	-0.021	-0.010	15.686	0.451	0.451	0.000	0.000	0.000	0.000
14	A	29	VAL	0	0.024	0.010	18.501	0.572	0.572	0.000	0.000	0.000	0.000
15	A	30	ALA	0	-0.012	-0.003	17.402	0.497	0.497	0.000	0.000	0.000	0.000
16	A	31	LEU	0	0.006	0.001	17.975	0.433	0.433	0.000	0.000	0.000	0.000
17	A	32	MET	0	-0.041	-0.019	20.032	0.472	0.472	0.000	0.000	0.000	0.000
18	A	33	ARG	1	0.888	0.945	22.981	10.477	10.477	0.000	0.000	0.000	0.000
19	A	34	ALA	0	-0.008	0.013	21.246	0.318	0.318	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.848	-0.899	20.991	-12.243	-12.243	0.000	0.000	0.000	0.000
21	A	36	GLY	0	-0.006	0.010	24.814	0.277	0.277	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.018	-0.015	25.022	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	38	GLU	-1	-0.812	-0.887	25.218	-10.392	-10.392	0.000	0.000	0.000	0.000
24	A	39	LYS	1	0.807	0.887	22.420	10.323	10.323	0.000	0.000	0.000	0.000
25	A	40	VAL	0	-0.008	0.006	20.247	-0.646	-0.646	0.000	0.000	0.000	0.000
26	A	41	THR	0	-0.019	-0.011	20.378	0.104	0.104	0.000	0.000	0.000	0.000
27	A	42	MET	0	0.028	0.011	17.634	-0.503	-0.503	0.000	0.000	0.000	0.000
28	A	43	ARG	1	0.953	0.978	16.422	12.426	12.426	0.000	0.000	0.000	0.000
29	A	44	ARG	1	0.708	0.809	16.302	13.361	13.361	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.040	0.011	14.499	-0.536	-0.536	0.000	0.000	0.000	0.000
31	A	46	ALA	0	-0.014	-0.007	12.137	-0.833	-0.833	0.000	0.000	0.000	0.000
32	A	47	GLN	0	-0.025	-0.018	11.157	-0.590	-0.590	0.000	0.000	0.000	0.000
33	A	48	GLU	-1	-0.810	-0.864	12.414	-16.071	-16.071	0.000	0.000	0.000	0.000
34	A	49	LEU	0	-0.080	-0.040	8.848	-0.405	-0.405	0.000	0.000	0.000	0.000
35	A	50	ASP	-1	-0.928	-0.948	6.049	-28.764	-28.764	0.000	0.000	0.000	0.000
36	A	51	THR	0	-0.020	-0.004	7.174	-1.977	-1.977	0.000	0.000	0.000	0.000
37	A	52	GLY	0	0.025	0.016	9.176	1.740	1.740	0.000	0.000	0.000	0.000
38	A	53	PRO	0	0.012	-0.021	12.705	-0.295	-0.295	0.000	0.000	0.000	0.000
39	A	54	ALA	0	-0.010	0.000	14.650	0.374	0.374	0.000	0.000	0.000	0.000
40	A	55	SER	0	-0.008	-0.016	9.949	0.450	0.450	0.000	0.000	0.000	0.000
41	A	56	LEU	0	0.002	0.001	11.982	-0.105	-0.105	0.000	0.000	0.000	0.000
42	A	57	TYR	0	-0.012	-0.013	14.362	0.537	0.537	0.000	0.000	0.000	0.000
43	A	58	VAL	0	-0.021	0.002	13.892	0.748	0.748	0.000	0.000	0.000	0.000
44	A	59	TYR	0	-0.029	-0.025	10.964	0.825	0.825	0.000	0.000	0.000	0.000
45	A	60	VAL	0	0.011	0.007	16.753	0.638	0.638	0.000	0.000	0.000	0.000
46	A	61	ALA	0	0.047	0.037	19.328	-0.138	-0.138	0.000	0.000	0.000	0.000
47	A	62	ASN	0	-0.013	-0.016	21.910	0.321	0.321	0.000	0.000	0.000	0.000
48	A	63	THR	0	0.043	0.009	22.964	-0.272	-0.272	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.041	0.040	24.000	0.043	0.043	0.000	0.000	0.000	0.000
50	A	65	GLU	-1	-0.736	-0.847	22.662	-12.127	-12.127	0.000	0.000	0.000	0.000
51	A	66	LEU	0	-0.002	-0.001	18.775	-0.160	-0.160	0.000	0.000	0.000	0.000
52	A	67	HIS	0	0.000	0.001	22.200	0.286	0.286	0.000	0.000	0.000	0.000
53	A	68	ALA	0	0.053	0.036	25.272	0.166	0.166	0.000	0.000	0.000	0.000
54	A	69	ALA	0	-0.007	-0.006	21.625	0.138	0.138	0.000	0.000	0.000	0.000
55	A	70	VAL	0	-0.028	-0.022	21.755	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	71	LEU	0	-0.001	0.000	23.762	0.169	0.169	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.796	-0.914	24.971	-10.315	-10.315	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.017	-0.003	22.754	0.126	0.126	0.000	0.000	0.000	0.000
59	A	74	LEU	0	-0.019	-0.003	24.833	0.153	0.153	0.000	0.000	0.000	0.000
60	A	75	LEU	0	-0.015	-0.007	27.969	0.296	0.296	0.000	0.000	0.000	0.000
61	A	76	GLY	0	-0.033	-0.011	27.986	0.147	0.147	0.000	0.000	0.000	0.000
62	A	77	GLU	-1	-0.989	-0.999	28.926	-8.989	-8.989	0.000	0.000	0.000	0.000
63	A	78	VAL	0	-0.033	-0.007	31.495	0.242	0.242	0.000	0.000	0.000	0.000
64	A	79	ASP	-1	-0.825	-0.894	34.729	-7.483	-7.483	0.000	0.000	0.000	0.000
65	A	80	LEU	0	-0.048	-0.033	34.295	0.210	0.210	0.000	0.000	0.000	0.000
66	A	81	THR	0	-0.012	0.002	37.922	0.023	0.023	0.000	0.000	0.000	0.000
67	A	82	GLY	0	0.006	0.012	40.238	0.173	0.173	0.000	0.000	0.000	0.000
68	A	83	ALA	0	0.016	-0.004	42.193	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	84	GLY	0	-0.034	-0.025	44.104	0.027	0.027	0.000	0.000	0.000	0.000
70	A	85	ALA	0	-0.011	0.017	47.333	0.067	0.067	0.000	0.000	0.000	0.000
71	A	86	GLU	-1	-0.923	-0.964	48.698	-5.764	-5.764	0.000	0.000	0.000	0.000
72	A	87	GLU	-1	-0.863	-0.931	47.708	-6.391	-6.391	0.000	0.000	0.000	0.000
73	A	88	ASP	-1	-0.850	-0.909	50.520	-5.613	-5.613	0.000	0.000	0.000	0.000
74	A	89	TRP	0	-0.002	-0.007	48.518	-0.114	-0.114	0.000	0.000	0.000	0.000
75	A	90	ARG	1	0.781	0.879	48.289	5.549	5.549	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.944	-0.973	49.396	-6.023	-6.023	0.000	0.000	0.000	0.000
77	A	92	GLN	0	0.087	0.037	45.198	-0.201	-0.201	0.000	0.000	0.000	0.000
78	A	93	LEU	0	0.014	0.006	43.579	-0.153	-0.153	0.000	0.000	0.000	0.000
79	A	94	ARG	1	0.828	0.895	43.977	5.835	5.835	0.000	0.000	0.000	0.000
80	A	95	ALA	0	0.003	0.022	43.913	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	96	VAL	0	0.048	0.028	39.361	-0.114	-0.114	0.000	0.000	0.000	0.000
82	A	97	LEU	0	0.012	0.006	39.278	-0.176	-0.176	0.000	0.000	0.000	0.000
83	A	98	THR	0	-0.057	-0.021	40.571	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	99	SER	0	-0.016	-0.033	37.762	-0.098	-0.098	0.000	0.000	0.000	0.000
85	A	100	TYR	0	-0.003	-0.020	33.813	-0.266	-0.266	0.000	0.000	0.000	0.000
86	A	101	THR	0	-0.014	-0.037	36.114	-0.138	-0.138	0.000	0.000	0.000	0.000
87	A	102	LEU	0	-0.031	-0.011	38.074	-0.031	-0.031	0.000	0.000	0.000	0.000
88	A	103	VAL	0	0.038	0.022	31.757	-0.062	-0.062	0.000	0.000	0.000	0.000
89	A	104	LEU	0	-0.048	-0.017	33.321	-0.181	-0.181	0.000	0.000	0.000	0.000
90	A	105	PHE	0	-0.026	-0.028	34.822	0.027	0.027	0.000	0.000	0.000	0.000
91	A	106	ALA	0	-0.039	0.001	33.737	0.047	0.047	0.000	0.000	0.000	0.000
92	A	107	HIS	0	-0.020	-0.015	29.252	-0.252	-0.252	0.000	0.000	0.000	0.000
93	A	108	PRO	0	0.081	0.051	32.458	-0.189	-0.189	0.000	0.000	0.000	0.000
94	A	109	GLN	0	-0.056	-0.033	30.059	0.231	0.231	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.009	0.000	26.793	-0.145	-0.145	0.000	0.000	0.000	0.000
96	A	111	ALA	0	0.053	0.034	30.530	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	112	ARG	1	0.837	0.907	33.613	7.916	7.916	0.000	0.000	0.000	0.000
98	A	113	SER	0	-0.040	-0.040	28.771	0.099	0.099	0.000	0.000	0.000	0.000
99	A	114	ALA	0	0.023	0.019	31.080	-0.100	-0.100	0.000	0.000	0.000	0.000
100	A	115	LEU	0	-0.052	-0.021	32.111	0.114	0.114	0.000	0.000	0.000	0.000
101	A	116	VAL	0	-0.094	-0.031	31.161	0.097	0.097	0.000	0.000	0.000	0.000
102	A	117	ALA	0	-0.029	-0.032	28.444	-0.092	-0.092	0.000	0.000	0.000	0.000
103	A	118	ARG	1	0.861	0.922	29.796	8.097	8.097	0.000	0.000	0.000	0.000
104	A	119	PRO	0	-0.034	-0.021	27.782	-0.257	-0.257	0.000	0.000	0.000	0.000
105	A	120	SER	0	-0.023	-0.013	25.187	0.169	0.169	0.000	0.000	0.000	0.000
106	A	121	GLY	0	-0.018	0.003	25.401	-0.272	-0.272	0.000	0.000	0.000	0.000
107	A	122	GLU	-1	-0.847	-0.941	25.760	-9.573	-9.573	0.000	0.000	0.000	0.000
108	A	123	ASN	0	-0.039	-0.007	26.071	0.532	0.532	0.000	0.000	0.000	0.000
109	A	124	TYR	0	0.060	0.017	29.167	0.417	0.417	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.017	-0.005	28.970	0.320	0.320	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.900	0.945	29.747	9.581	9.581	0.000	0.000	0.000	0.000
112	A	127	LEU	0	-0.003	0.011	33.367	0.276	0.276	0.000	0.000	0.000	0.000
113	A	128	VAL	0	-0.016	-0.023	34.605	0.279	0.279	0.000	0.000	0.000	0.000
114	A	129	GLU	-1	-0.908	-0.937	36.169	-7.566	-7.566	0.000	0.000	0.000	0.000
115	A	130	ARG	1	0.783	0.870	37.660	7.245	7.245	0.000	0.000	0.000	0.000
116	A	131	VAL	0	-0.003	-0.017	39.297	0.238	0.238	0.000	0.000	0.000	0.000
117	A	132	LEU	0	-0.021	-0.015	39.283	0.235	0.235	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.800	-0.870	41.957	-6.648	-6.648	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.014	-0.004	42.777	0.202	0.202	0.000	0.000	0.000	0.000
120	A	135	LEU	0	-0.005	-0.014	45.074	0.182	0.182	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.028	-0.004	46.440	0.165	0.165	0.000	0.000	0.000	0.000
122	A	137	ARG	1	0.727	0.834	46.132	6.493	6.493	0.000	0.000	0.000	0.000
123	A	138	SER	0	-0.074	-0.037	50.542	0.155	0.155	0.000	0.000	0.000	0.000
124	A	139	GLY	0	-0.007	0.000	52.323	0.124	0.124	0.000	0.000	0.000	0.000
125	A	140	ALA	0	-0.027	-0.009	51.625	0.068	0.068	0.000	0.000	0.000	0.000
126	A	141	PRO	0	0.013	-0.001	51.593	-0.107	-0.107	0.000	0.000	0.000	0.000
127	A	142	GLY	0	0.050	0.016	48.442	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	143	ALA	0	0.001	-0.002	47.139	-0.126	-0.126	0.000	0.000	0.000	0.000
129	A	144	GLN	0	0.007	-0.003	47.429	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	145	VAL	0	0.035	0.022	45.957	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.011	0.010	43.308	-0.126	-0.126	0.000	0.000	0.000	0.000
132	A	147	TRP	0	-0.021	-0.029	42.899	-0.097	-0.097	0.000	0.000	0.000	0.000
133	A	148	GLY	0	0.035	0.003	44.636	-0.038	-0.038	0.000	0.000	0.000	0.000
134	A	149	VAL	0	0.027	0.009	40.640	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	150	ASP	-1	-0.813	-0.862	39.058	-7.698	-7.698	0.000	0.000	0.000	0.000
136	A	151	LYS	1	0.868	0.917	40.861	6.952	6.952	0.000	0.000	0.000	0.000
137	A	152	LEU	0	-0.005	0.004	43.469	0.021	0.021	0.000	0.000	0.000	0.000
138	A	153	LEU	0	0.029	0.022	37.029	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	154	GLN	0	-0.017	0.011	39.203	-0.049	-0.049	0.000	0.000	0.000	0.000
140	A	155	ASP	-1	-0.838	-0.900	40.477	-6.553	-6.553	0.000	0.000	0.000	0.000
141	A	156	ALA	0	0.040	0.033	40.209	0.010	0.010	0.000	0.000	0.000	0.000
142	A	157	THR	0	-0.024	-0.034	35.611	-0.145	-0.145	0.000	0.000	0.000	0.000
143	A	158	ALA	0	-0.020	-0.013	38.356	-0.091	-0.091	0.000	0.000	0.000	0.000
144	A	159	THR	0	0.022	0.005	40.787	0.034	0.034	0.000	0.000	0.000	0.000
145	A	160	ALA	0	0.007	-0.004	37.634	0.039	0.039	0.000	0.000	0.000	0.000
146	A	161	ALA	0	-0.037	-0.008	37.312	-0.099	-0.099	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.950	-0.975	38.273	-6.637	-6.637	0.000	0.000	0.000	0.000
148	A	163	GLN	0	-0.093	-0.033	39.083	0.153	0.153	0.000	0.000	0.000	0.000
149	A	164	ALA	0	-0.023	-0.024	38.989	-0.139	-0.139	0.000	0.000	0.000	0.000
150	A	165	THR	0	-0.005	0.009	33.201	-0.084	-0.084	0.000	0.000	0.000	0.000
151	A	177	SER	0	0.052	0.025	48.861	0.053	0.053	0.000	0.000	0.000	0.000
152	A	178	ALA	0	0.036	0.004	50.220	0.099	0.099	0.000	0.000	0.000	0.000
153	A	179	THR	0	0.059	0.027	50.586	0.092	0.092	0.000	0.000	0.000	0.000
154	A	180	VAL	0	0.037	0.019	52.033	0.102	0.102	0.000	0.000	0.000	0.000
155	A	181	ARG	1	0.871	0.948	51.363	5.769	5.769	0.000	0.000	0.000	0.000
156	A	182	ALA	0	0.089	0.035	56.073	0.087	0.087	0.000	0.000	0.000	0.000
157	A	183	LEU	0	-0.004	-0.014	55.504	0.063	0.063	0.000	0.000	0.000	0.000
158	A	184	ARG	1	0.841	0.915	56.985	5.260	5.260	0.000	0.000	0.000	0.000
159	A	185	ASP	-1	-0.903	-0.951	59.565	-5.036	-5.036	0.000	0.000	0.000	0.000
160	A	186	ALA	0	-0.068	-0.025	61.336	0.044	0.044	0.000	0.000	0.000	0.000
161	A	187	ASP	-1	-0.863	-0.925	63.127	-4.432	-4.432	0.000	0.000	0.000	0.000
162	A	188	GLU	-1	-0.861	-0.949	66.925	-4.443	-4.443	0.000	0.000	0.000	0.000
163	A	189	ALA	0	-0.052	-0.022	69.151	0.022	0.022	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.047	-0.041	66.088	0.032	0.032	0.000	0.000	0.000	0.000
165	A	191	HIS	0	-0.048	-0.015	62.628	-0.034	-0.034	0.000	0.000	0.000	0.000
166	A	192	PRO	0	0.101	0.064	65.405	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	193	ALA	0	-0.030	-0.019	64.287	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	194	ILE	0	-0.021	-0.002	59.817	-0.060	-0.060	0.000	0.000	0.000	0.000
169	A	195	ALA	0	0.052	0.029	62.842	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	196	SER	0	-0.010	-0.012	65.508	0.020	0.020	0.000	0.000	0.000	0.000
171	A	197	HIS	0	-0.066	-0.034	61.509	0.013	0.013	0.000	0.000	0.000	0.000
172	A	198	MET	0	-0.057	0.011	59.314	-0.136	-0.136	0.000	0.000	0.000	0.000
173	A	199	PRO	0	0.007	-0.014	60.567	0.068	0.068	0.000	0.000	0.000	0.000
174	A	200	LEU	0	0.025	-0.004	59.116	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	201	LEU	0	0.043	0.023	56.652	-0.105	-0.105	0.000	0.000	0.000	0.000
176	A	202	VAL	0	-0.066	-0.029	54.770	-0.123	-0.123	0.000	0.000	0.000	0.000
177	A	203	ALA	0	-0.023	0.005	55.250	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	204	GLY	0	0.033	0.019	54.257	-0.029	-0.029	0.000	0.000	0.000	0.000
179	A	205	SER	0	-0.034	-0.049	49.685	-0.110	-0.110	0.000	0.000	0.000	0.000
180	A	206	ALA	0	0.074	0.018	45.380	0.022	0.022	0.000	0.000	0.000	0.000
181	A	207	HIS	0	0.019	0.005	47.251	-0.068	-0.068	0.000	0.000	0.000	0.000
182	A	208	ASP	-1	-0.815	-0.876	48.120	-5.703	-5.703	0.000	0.000	0.000	0.000
183	A	209	ARG	1	0.816	0.895	49.055	5.746	5.746	0.000	0.000	0.000	0.000
184	A	210	LEU	0	0.066	0.043	43.643	0.020	0.020	0.000	0.000	0.000	0.000
185	A	211	ARG	1	0.886	0.950	47.664	5.765	5.765	0.000	0.000	0.000	0.000
186	A	212	TRP	0	-0.006	0.000	50.271	0.022	0.022	0.000	0.000	0.000	0.000
187	A	213	SER	0	-0.011	-0.036	46.911	0.083	0.083	0.000	0.000	0.000	0.000
188	A	214	PHE	0	0.050	0.029	46.394	0.019	0.019	0.000	0.000	0.000	0.000
189	A	215	ASP	-1	-0.767	-0.852	48.864	-5.691	-5.691	0.000	0.000	0.000	0.000
190	A	216	VAL	0	-0.024	-0.012	52.514	0.082	0.082	0.000	0.000	0.000	0.000
191	A	217	LEU	0	0.006	0.012	46.624	0.052	0.052	0.000	0.000	0.000	0.000
192	A	218	VAL	0	0.035	0.021	48.859	0.022	0.022	0.000	0.000	0.000	0.000
193	A	219	ASN	0	-0.037	0.001	51.092	0.064	0.064	0.000	0.000	0.000	0.000
194	A	220	GLY	0	0.023	0.022	53.520	0.070	0.070	0.000	0.000	0.000	0.000
195	A	221	ILE	0	0.014	0.023	47.535	0.048	0.048	0.000	0.000	0.000	0.000
196	A	222	THR	0	-0.012	-0.025	51.639	0.067	0.067	0.000	0.000	0.000	0.000
197	A	223	ARG	1	0.824	0.910	54.135	5.377	5.377	0.000	0.000	0.000	0.000
198	A	224	THR	0	-0.034	-0.017	53.645	0.118	0.118	0.000	0.000	0.000	0.000
199	A	225	PRO	0	-0.010	-0.005	53.545	-0.116	-0.116	0.000	0.000	0.000	0.000
200	A	226	VAL	0	-0.008	0.006	49.170	0.019	0.019	0.000	0.000	0.000	0.000
201	A	227	PRO	0	-0.016	-0.009	52.294	0.059	0.059	0.000	0.000	0.000	0.000
202	A	228	GLY	0	0.019	0.020	52.215	-0.105	-0.105	0.000	0.000	0.000	0.000
203	A	229	PRO	0	0.002	0.000	49.940	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	230	ALA	0	-0.029	-0.014	51.309	0.144	0.144	0.000	0.000	0.000	0.000

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