FMO DATABASE

FMODB ID: 43Y8N

Calculation Name: 3K5B-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3K5B

Chain ID: E

ChEMBL ID:

UniProt ID: P74901

Base Structure: X-ray

Registration Date: 2023-03-14

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1333912.500663
FMO2-HF: Nuclear repulsion	1262936.058176
FMO2-HF: Total energy	-70976.442488
FMO2-MP2: Total energy	-71185.83039

3D Structure Molmil

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(E:3:LYS)

Summations of interaction energy for fragment #1(E:3: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.
-187.971	-189.304	30.584	-15.761	-13.49	-0.161

Interaction energy analysis for fragmet #1(E:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.895 / q_NPA : 0.925

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	E	5	GLU	-1	-0.837	-0.887	1.641	-166.723	-170.717	29.628	-14.634	-11.001	-0.161
4	E	6	ALA	0	0.019	0.013	2.299	8.987	10.902	0.951	-0.929	-1.936	0.000
5	E	7	ILE	0	0.013	0.002	3.465	6.704	7.450	0.005	-0.198	-0.553	0.000
6	E	8	LEU	0	0.019	0.011	5.755	3.438	3.438	0.000	0.000	0.000	0.000
7	E	9	SER	0	-0.016	-0.027	6.660	3.743	3.743	0.000	0.000	0.000	0.000
8	E	10	GLN	0	-0.054	-0.030	7.789	2.683	2.683	0.000	0.000	0.000	0.000
9	E	11	GLU	-1	-0.934	-0.953	9.429	-20.976	-20.976	0.000	0.000	0.000	0.000
10	E	12	VAL	0	-0.010	-0.008	11.715	1.949	1.949	0.000	0.000	0.000	0.000
11	E	13	GLU	-1	-0.910	-0.929	12.097	-17.386	-17.386	0.000	0.000	0.000	0.000
12	E	14	ALA	0	-0.005	-0.022	13.906	0.293	0.293	0.000	0.000	0.000	0.000
13	E	15	GLU	-1	-0.921	-0.950	15.663	-14.705	-14.705	0.000	0.000	0.000	0.000
14	E	16	ILE	0	-0.031	-0.021	17.081	1.193	1.193	0.000	0.000	0.000	0.000
15	E	17	GLN	0	-0.018	-0.017	17.049	0.599	0.599	0.000	0.000	0.000	0.000
16	E	18	ALA	0	0.027	0.021	19.847	0.935	0.935	0.000	0.000	0.000	0.000
17	E	19	LEU	0	-0.008	-0.011	21.634	0.852	0.852	0.000	0.000	0.000	0.000
18	E	20	LEU	0	-0.010	-0.005	21.777	0.712	0.712	0.000	0.000	0.000	0.000
19	E	21	GLN	0	-0.035	-0.022	21.758	0.167	0.167	0.000	0.000	0.000	0.000
20	E	22	GLU	-1	-0.829	-0.892	25.853	-10.215	-10.215	0.000	0.000	0.000	0.000
21	E	23	ALA	0	-0.010	-0.009	27.521	0.494	0.494	0.000	0.000	0.000	0.000
22	E	24	GLU	-1	-0.901	-0.959	28.641	-9.572	-9.572	0.000	0.000	0.000	0.000
23	E	25	ALA	0	-0.037	-0.021	29.902	0.407	0.407	0.000	0.000	0.000	0.000
24	E	26	LYS	1	0.765	0.858	30.479	10.733	10.733	0.000	0.000	0.000	0.000
25	E	27	ALA	0	0.010	0.025	33.170	0.337	0.337	0.000	0.000	0.000	0.000
26	E	28	GLU	-1	-0.875	-0.938	34.481	-7.907	-7.907	0.000	0.000	0.000	0.000
27	E	29	ALA	0	0.042	0.030	36.104	0.292	0.292	0.000	0.000	0.000	0.000
28	E	30	VAL	0	-0.017	-0.017	37.821	0.277	0.277	0.000	0.000	0.000	0.000
29	E	31	LYS	1	0.816	0.906	39.093	7.760	7.760	0.000	0.000	0.000	0.000
30	E	32	ARG	1	0.801	0.888	39.219	7.898	7.898	0.000	0.000	0.000	0.000
31	E	33	GLU	-1	-0.954	-0.961	42.252	-6.903	-6.903	0.000	0.000	0.000	0.000
32	E	34	ALA	0	0.069	0.026	43.809	0.230	0.230	0.000	0.000	0.000	0.000
33	E	35	GLU	-1	-0.828	-0.903	43.951	-6.976	-6.976	0.000	0.000	0.000	0.000
34	E	36	GLU	-1	-0.913	-0.956	44.223	-6.869	-6.869	0.000	0.000	0.000	0.000
35	E	37	LYS	1	0.938	0.978	47.953	6.404	6.404	0.000	0.000	0.000	0.000
36	E	38	ALA	0	-0.007	-0.014	49.418	0.185	0.185	0.000	0.000	0.000	0.000
37	E	39	LYS	1	0.964	0.979	50.826	6.091	6.091	0.000	0.000	0.000	0.000
38	E	40	ALA	0	-0.006	-0.006	52.477	0.155	0.155	0.000	0.000	0.000	0.000
39	E	41	LEU	0	-0.058	-0.022	53.957	0.148	0.148	0.000	0.000	0.000	0.000
40	E	42	LEU	0	0.008	0.001	55.515	0.126	0.126	0.000	0.000	0.000	0.000
41	E	43	GLN	0	-0.030	-0.026	55.826	0.128	0.128	0.000	0.000	0.000	0.000
42	E	44	ALA	0	-0.011	0.003	58.531	0.106	0.106	0.000	0.000	0.000	0.000
43	E	45	ARG	1	0.938	0.970	59.454	5.451	5.451	0.000	0.000	0.000	0.000
44	E	46	GLU	-1	-0.793	-0.894	58.969	-5.282	-5.282	0.000	0.000	0.000	0.000
45	E	47	ARG	1	0.883	0.925	59.378	5.325	5.325	0.000	0.000	0.000	0.000
46	E	48	ALA	0	-0.015	0.011	64.728	0.087	0.087	0.000	0.000	0.000	0.000
47	E	49	LEU	0	0.019	0.007	64.753	0.085	0.085	0.000	0.000	0.000	0.000
48	E	50	GLU	-1	-0.773	-0.853	67.615	-4.455	-4.455	0.000	0.000	0.000	0.000
49	E	51	ALA	0	-0.011	0.001	69.261	0.089	0.089	0.000	0.000	0.000	0.000
50	E	52	GLN	0	-0.016	-0.020	68.665	0.025	0.025	0.000	0.000	0.000	0.000
51	E	53	TYR	0	-0.002	0.010	71.983	0.078	0.078	0.000	0.000	0.000	0.000
52	E	54	ARG	1	0.844	0.869	71.727	4.474	4.474	0.000	0.000	0.000	0.000
53	E	55	ALA	0	-0.040	-0.011	75.233	0.069	0.069	0.000	0.000	0.000	0.000
54	E	56	ALA	0	-0.015	-0.012	76.504	0.068	0.068	0.000	0.000	0.000	0.000
55	E	57	LEU	0	-0.007	0.002	76.841	0.059	0.059	0.000	0.000	0.000	0.000
56	E	58	ARG	1	1.023	1.025	78.885	4.084	4.084	0.000	0.000	0.000	0.000
57	E	59	ARG	1	0.910	0.975	81.253	3.905	3.905	0.000	0.000	0.000	0.000
58	E	60	ALA	0	0.019	0.002	82.466	0.056	0.056	0.000	0.000	0.000	0.000
59	E	61	GLU	-1	-0.884	-0.955	81.426	-3.899	-3.899	0.000	0.000	0.000	0.000
60	E	62	SER	0	-0.034	-0.029	85.366	0.058	0.058	0.000	0.000	0.000	0.000
61	E	63	ALA	0	-0.037	-0.017	87.040	0.050	0.050	0.000	0.000	0.000	0.000
62	E	64	GLY	0	0.023	0.014	88.192	0.045	0.045	0.000	0.000	0.000	0.000
63	E	65	GLU	-1	-0.895	-0.952	89.819	-3.500	-3.500	0.000	0.000	0.000	0.000
64	E	66	LEU	0	-0.032	-0.017	91.593	0.055	0.055	0.000	0.000	0.000	0.000
65	E	67	LEU	0	-0.002	0.019	91.765	0.049	0.049	0.000	0.000	0.000	0.000
66	E	68	VAL	0	0.032	0.015	93.711	0.052	0.052	0.000	0.000	0.000	0.000
67	E	69	ALA	0	-0.023	-0.015	95.852	0.050	0.050	0.000	0.000	0.000	0.000
68	E	70	THR	0	-0.029	-0.027	96.760	0.049	0.049	0.000	0.000	0.000	0.000
69	E	71	ALA	0	0.043	0.031	98.641	0.042	0.042	0.000	0.000	0.000	0.000
70	E	72	ARG	1	0.920	0.952	99.107	3.268	3.268	0.000	0.000	0.000	0.000
71	E	73	THR	0	-0.066	-0.043	101.376	0.042	0.042	0.000	0.000	0.000	0.000
72	E	74	GLN	0	-0.070	-0.039	103.276	0.005	0.005	0.000	0.000	0.000	0.000
73	E	75	ALA	0	0.070	0.042	104.939	0.034	0.034	0.000	0.000	0.000	0.000
74	E	76	ARG	1	0.909	0.956	104.874	3.101	3.101	0.000	0.000	0.000	0.000
75	E	77	GLY	0	0.012	0.005	107.792	0.032	0.032	0.000	0.000	0.000	0.000
76	E	78	GLU	-1	-0.817	-0.906	107.573	-2.993	-2.993	0.000	0.000	0.000	0.000
77	E	79	VAL	0	-0.023	-0.007	110.980	0.035	0.035	0.000	0.000	0.000	0.000
78	E	80	LEU	0	-0.028	-0.021	111.065	0.034	0.034	0.000	0.000	0.000	0.000
79	E	81	GLU	-1	-0.945	-0.964	113.651	-2.848	-2.848	0.000	0.000	0.000	0.000
80	E	82	GLU	-1	-0.719	-0.818	115.411	-2.705	-2.705	0.000	0.000	0.000	0.000
81	E	83	VAL	0	-0.034	-0.021	117.096	0.034	0.034	0.000	0.000	0.000	0.000
82	E	84	ARG	1	0.817	0.883	117.647	2.764	2.764	0.000	0.000	0.000	0.000
83	E	85	ARG	1	0.733	0.845	119.556	2.717	2.717	0.000	0.000	0.000	0.000
84	E	86	ARG	1	0.874	0.908	120.122	2.728	2.728	0.000	0.000	0.000	0.000
85	E	87	VAL	0	-0.013	-0.006	122.681	0.027	0.027	0.000	0.000	0.000	0.000
86	E	88	ARG	1	0.943	0.969	121.363	2.690	2.690	0.000	0.000	0.000	0.000
87	E	89	GLU	-1	-0.846	-0.913	124.913	-2.598	-2.598	0.000	0.000	0.000	0.000
88	E	90	ALA	0	-0.009	-0.010	127.284	0.023	0.023	0.000	0.000	0.000	0.000
89	E	91	LEU	0	-0.044	-0.020	127.671	0.023	0.023	0.000	0.000	0.000	0.000
90	E	92	GLU	-1	-0.864	-0.940	129.057	-2.509	-2.509	0.000	0.000	0.000	0.000
91	E	93	ALA	0	-0.010	0.011	131.242	0.018	0.018	0.000	0.000	0.000	0.000
92	E	94	LEU	0	-0.040	-0.030	133.387	0.013	0.013	0.000	0.000	0.000	0.000
93	E	95	PRO	0	0.032	0.003	135.223	0.015	0.015	0.000	0.000	0.000	0.000
94	E	96	GLN	0	-0.013	0.009	136.508	0.012	0.012	0.000	0.000	0.000	0.000
95	E	97	LYS	1	0.835	0.927	135.412	2.406	2.406	0.000	0.000	0.000	0.000
96	E	98	PRO	0	0.024	0.015	140.593	0.012	0.012	0.000	0.000	0.000	0.000
97	E	99	GLU	-1	-0.812	-0.910	138.136	-2.373	-2.373	0.000	0.000	0.000	0.000
98	E	100	TRP	0	-0.012	-0.008	136.229	-0.013	-0.013	0.000	0.000	0.000	0.000
99	E	101	PRO	0	0.011	-0.013	140.487	-0.001	-0.001	0.000	0.000	0.000	0.000
100	E	102	GLU	-1	-0.962	-0.966	142.335	-2.252	-2.252	0.000	0.000	0.000	0.000
101	E	103	VAL	0	-0.022	-0.007	136.525	-0.006	-0.006	0.000	0.000	0.000	0.000
102	E	104	VAL	0	0.025	0.011	139.553	-0.006	-0.006	0.000	0.000	0.000	0.000
103	E	105	ARG	1	0.863	0.930	140.908	2.224	2.224	0.000	0.000	0.000	0.000
104	E	106	LYS	1	0.785	0.880	138.548	2.355	2.355	0.000	0.000	0.000	0.000
105	E	107	LEU	0	-0.038	-0.027	135.076	-0.010	-0.010	0.000	0.000	0.000	0.000
106	E	108	ALA	0	0.035	0.011	138.686	-0.008	-0.008	0.000	0.000	0.000	0.000
107	E	109	LEU	0	0.002	0.005	141.647	0.003	0.003	0.000	0.000	0.000	0.000
108	E	110	GLU	-1	-0.732	-0.852	136.051	-2.407	-2.407	0.000	0.000	0.000	0.000
109	E	111	ALA	0	-0.053	-0.026	138.763	-0.012	-0.012	0.000	0.000	0.000	0.000
110	E	112	LEU	0	-0.072	-0.045	139.722	0.004	0.004	0.000	0.000	0.000	0.000
111	E	113	GLU	-1	-0.862	-0.905	140.402	-2.319	-2.319	0.000	0.000	0.000	0.000
112	E	114	ALA	0	-0.032	-0.007	136.912	-0.009	-0.009	0.000	0.000	0.000	0.000
113	E	115	LEU	0	-0.017	-0.026	134.496	0.011	0.011	0.000	0.000	0.000	0.000
114	E	116	PRO	0	-0.048	-0.013	138.057	0.006	0.006	0.000	0.000	0.000	0.000
115	E	117	GLY	0	0.031	0.035	140.836	0.012	0.012	0.000	0.000	0.000	0.000
116	E	118	ALA	0	0.024	0.005	144.068	-0.011	-0.011	0.000	0.000	0.000	0.000
117	E	119	LYS	1	0.877	0.943	145.900	2.211	2.211	0.000	0.000	0.000	0.000
118	E	120	ALA	0	-0.027	-0.012	145.707	0.019	0.019	0.000	0.000	0.000	0.000
119	E	121	LEU	0	-0.027	0.006	141.567	-0.021	-0.021	0.000	0.000	0.000	0.000
120	E	122	VAL	0	-0.015	-0.008	140.330	0.014	0.014	0.000	0.000	0.000	0.000
121	E	123	ALA	0	0.058	0.025	140.475	-0.020	-0.020	0.000	0.000	0.000	0.000
122	E	124	ASN	0	-0.013	-0.016	138.709	-0.009	-0.009	0.000	0.000	0.000	0.000
123	E	125	PRO	0	0.012	0.007	141.476	0.012	0.012	0.000	0.000	0.000	0.000
124	E	126	GLU	-1	-0.908	-0.971	142.688	-2.244	-2.244	0.000	0.000	0.000	0.000
125	E	127	ASP	-1	-0.834	-0.928	140.786	-2.330	-2.330	0.000	0.000	0.000	0.000
126	E	128	LEU	0	-0.032	0.001	144.150	0.013	0.013	0.000	0.000	0.000	0.000
127	E	129	PRO	0	-0.033	-0.028	147.266	0.016	0.016	0.000	0.000	0.000	0.000
128	E	130	HIS	0	-0.038	-0.016	144.441	0.018	0.018	0.000	0.000	0.000	0.000
129	E	131	LEU	0	0.006	0.006	143.664	-0.008	-0.008	0.000	0.000	0.000	0.000
130	E	132	GLU	-1	-0.751	-0.854	147.517	-2.153	-2.153	0.000	0.000	0.000	0.000
131	E	133	ALA	0	-0.044	-0.018	150.101	0.013	0.013	0.000	0.000	0.000	0.000
132	E	134	MET	0	0.028	-0.005	148.248	0.013	0.013	0.000	0.000	0.000	0.000
133	E	135	ALA	0	-0.030	0.005	150.245	0.003	0.003	0.000	0.000	0.000	0.000
134	E	136	ARG	1	0.837	0.893	151.535	2.130	2.130	0.000	0.000	0.000	0.000
135	E	137	GLU	-1	-0.878	-0.911	152.435	-2.095	-2.095	0.000	0.000	0.000	0.000
136	E	138	ARG	1	0.808	0.873	152.695	2.085	2.085	0.000	0.000	0.000	0.000
137	E	139	GLY	0	0.048	0.062	149.630	-0.005	-0.005	0.000	0.000	0.000	0.000
138	E	140	VAL	0	-0.073	-0.052	150.233	-0.001	-0.001	0.000	0.000	0.000	0.000
139	E	141	GLU	-1	-0.796	-0.912	144.600	-2.281	-2.281	0.000	0.000	0.000	0.000
140	E	142	LEU	0	-0.039	-0.031	143.848	0.016	0.016	0.000	0.000	0.000	0.000
141	E	143	GLN	0	-0.023	-0.017	146.330	-0.016	-0.016	0.000	0.000	0.000	0.000
142	E	144	ALA	0	0.032	0.013	145.420	-0.007	-0.007	0.000	0.000	0.000	0.000
143	E	145	GLU	-1	-0.829	-0.915	138.871	-2.367	-2.367	0.000	0.000	0.000	0.000
144	E	146	PRO	0	-0.050	-0.026	138.634	-0.010	-0.010	0.000	0.000	0.000	0.000
145	E	147	ALA	0	-0.014	-0.005	135.421	-0.020	-0.020	0.000	0.000	0.000	0.000
146	E	148	LEU	0	-0.019	0.001	135.075	-0.021	-0.021	0.000	0.000	0.000	0.000
147	E	149	ARG	1	0.848	0.923	130.685	2.468	2.468	0.000	0.000	0.000	0.000
148	E	150	LEU	0	-0.005	-0.006	132.241	0.009	0.009	0.000	0.000	0.000	0.000
149	E	151	GLY	0	-0.010	-0.017	134.332	-0.016	-0.016	0.000	0.000	0.000	0.000
150	E	152	VAL	0	0.011	0.028	136.105	0.012	0.012	0.000	0.000	0.000	0.000
151	E	153	ARG	1	0.840	0.917	135.455	2.395	2.395	0.000	0.000	0.000	0.000
152	E	154	ALA	0	0.034	0.010	138.527	0.020	0.020	0.000	0.000	0.000	0.000
153	E	155	VAL	0	-0.037	-0.020	139.855	-0.018	-0.018	0.000	0.000	0.000	0.000
154	E	156	GLY	0	0.051	0.020	141.859	0.016	0.016	0.000	0.000	0.000	0.000
155	E	157	ALA	0	-0.028	-0.021	143.295	0.017	0.017	0.000	0.000	0.000	0.000
156	E	158	GLU	-1	-0.858	-0.933	144.187	-2.245	-2.245	0.000	0.000	0.000	0.000
157	E	159	GLY	0	-0.056	-0.021	142.099	-0.012	-0.012	0.000	0.000	0.000	0.000
158	E	160	LYS	1	0.953	0.979	139.374	2.326	2.326	0.000	0.000	0.000	0.000
159	E	161	THR	0	-0.018	-0.013	138.131	0.011	0.011	0.000	0.000	0.000	0.000
160	E	162	GLN	0	-0.046	-0.029	134.967	-0.002	-0.002	0.000	0.000	0.000	0.000
161	E	163	VAL	0	0.046	0.036	134.905	-0.021	-0.021	0.000	0.000	0.000	0.000
162	E	164	GLU	-1	-0.862	-0.933	133.014	-2.445	-2.445	0.000	0.000	0.000	0.000
163	E	165	ASN	0	-0.082	-0.025	133.514	-0.043	-0.043	0.000	0.000	0.000	0.000
164	E	166	SER	0	0.079	0.027	131.872	0.012	0.012	0.000	0.000	0.000	0.000
165	E	167	LEU	0	0.040	0.021	131.037	-0.022	-0.022	0.000	0.000	0.000	0.000
166	E	168	LEU	0	0.040	0.017	126.638	-0.024	-0.024	0.000	0.000	0.000	0.000
167	E	169	ALA	0	0.038	0.025	126.547	-0.024	-0.024	0.000	0.000	0.000	0.000
168	E	170	ARG	1	0.804	0.890	126.964	2.453	2.453	0.000	0.000	0.000	0.000
169	E	171	MET	0	-0.009	0.022	123.936	-0.027	-0.027	0.000	0.000	0.000	0.000
170	E	172	ASP	-1	-0.751	-0.868	122.126	-2.711	-2.711	0.000	0.000	0.000	0.000
171	E	173	ARG	1	0.833	0.904	121.497	2.547	2.547	0.000	0.000	0.000	0.000
172	E	174	ALA	0	0.006	0.008	122.734	0.005	0.005	0.000	0.000	0.000	0.000
173	E	175	TRP	0	-0.025	-0.026	115.744	-0.007	-0.007	0.000	0.000	0.000	0.000
174	E	176	ASP	-1	-0.901	-0.943	115.906	-2.833	-2.833	0.000	0.000	0.000	0.000
175	E	177	ALA	0	0.032	0.022	117.046	-0.018	-0.018	0.000	0.000	0.000	0.000
176	E	178	MET	0	-0.028	-0.010	118.533	0.007	0.007	0.000	0.000	0.000	0.000
177	E	179	SER	0	0.016	0.009	114.031	-0.013	-0.013	0.000	0.000	0.000	0.000
178	E	180	SER	0	-0.012	-0.015	112.958	-0.005	-0.005	0.000	0.000	0.000	0.000
179	E	181	LYS	1	0.893	0.940	113.903	2.760	2.760	0.000	0.000	0.000	0.000
180	E	182	VAL	0	0.043	0.025	115.920	0.002	0.002	0.000	0.000	0.000	0.000
181	E	183	ALA	0	0.027	0.008	111.302	-0.008	-0.008	0.000	0.000	0.000	0.000
182	E	184	GLN	0	-0.011	-0.016	112.618	0.001	0.001	0.000	0.000	0.000	0.000
183	E	185	ALA	0	-0.028	-0.012	113.631	-0.001	-0.001	0.000	0.000	0.000	0.000
184	E	186	LEU	0	-0.028	0.006	113.427	0.009	0.009	0.000	0.000	0.000	0.000
185	E	187	TRP	0	-0.041	-0.022	108.931	-0.014	-0.014	0.000	0.000	0.000	0.000
186	E	188	GLY	0	-0.039	0.001	109.730	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:3:LYS)