FMO DATABASE

FMODB ID: K3VM3

Calculation Name: 3K5B-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1331219.990401
FMO2-HF: Nuclear repulsion	1260244.722839
FMO2-HF: Total energy	-70975.267562
FMO2-MP2: Total energy	-71184.7885

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(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.
-186.486	-186.991	26.257	-13.963	-11.789	-0.147

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 : 0.884 / q_NPA : 0.924

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	-0.855	-0.901	1.649	-162.840	-165.484	25.750	-13.311	-9.795	-0.145
4	E	6	ALA	0	0.026	0.000	2.640	9.240	10.850	0.506	-0.540	-1.576	-0.002
5	E	7	ILE	0	0.016	0.011	3.913	6.773	7.302	0.001	-0.112	-0.418	0.000
6	E	8	LEU	0	0.029	0.013	6.291	3.727	3.727	0.000	0.000	0.000	0.000
7	E	9	SER	0	-0.027	-0.030	6.656	3.982	3.982	0.000	0.000	0.000	0.000
8	E	10	GLN	0	-0.069	-0.032	7.851	2.373	2.373	0.000	0.000	0.000	0.000
9	E	11	GLU	-1	-0.937	-0.959	9.575	-21.677	-21.677	0.000	0.000	0.000	0.000
10	E	12	VAL	0	-0.024	-0.004	11.599	1.895	1.895	0.000	0.000	0.000	0.000
11	E	13	GLU	-1	-0.898	-0.931	13.018	-17.118	-17.118	0.000	0.000	0.000	0.000
12	E	14	ALA	0	0.025	-0.008	14.331	-0.156	-0.156	0.000	0.000	0.000	0.000
13	E	15	GLU	-1	-0.902	-0.937	16.270	-14.846	-14.846	0.000	0.000	0.000	0.000
14	E	16	ILE	0	-0.100	-0.056	16.315	1.163	1.163	0.000	0.000	0.000	0.000
15	E	17	GLN	0	-0.005	-0.013	17.759	0.052	0.052	0.000	0.000	0.000	0.000
16	E	18	ALA	0	0.034	0.028	20.425	0.907	0.907	0.000	0.000	0.000	0.000
17	E	19	LEU	0	0.001	-0.007	21.807	0.839	0.839	0.000	0.000	0.000	0.000
18	E	20	LEU	0	-0.012	-0.010	22.184	0.690	0.690	0.000	0.000	0.000	0.000
19	E	21	GLN	0	-0.040	-0.012	22.319	0.039	0.039	0.000	0.000	0.000	0.000
20	E	22	GLU	-1	-0.840	-0.903	26.154	-10.306	-10.306	0.000	0.000	0.000	0.000
21	E	23	ALA	0	-0.056	-0.045	27.959	0.512	0.512	0.000	0.000	0.000	0.000
22	E	24	GLU	-1	-0.929	-0.962	29.300	-9.828	-9.828	0.000	0.000	0.000	0.000
23	E	25	ALA	0	-0.015	0.002	30.582	0.269	0.269	0.000	0.000	0.000	0.000
24	E	26	LYS	1	0.774	0.865	30.913	10.688	10.688	0.000	0.000	0.000	0.000
25	E	27	ALA	0	0.015	0.019	33.846	0.335	0.335	0.000	0.000	0.000	0.000
26	E	28	GLU	-1	-0.891	-0.945	35.203	-8.181	-8.181	0.000	0.000	0.000	0.000
27	E	29	ALA	0	0.064	0.036	36.723	0.291	0.291	0.000	0.000	0.000	0.000
28	E	30	VAL	0	-0.015	-0.020	38.330	0.255	0.255	0.000	0.000	0.000	0.000
29	E	31	LYS	1	0.837	0.907	39.701	7.778	7.778	0.000	0.000	0.000	0.000
30	E	32	ARG	1	0.837	0.927	39.850	7.884	7.884	0.000	0.000	0.000	0.000
31	E	33	GLU	-1	-0.930	-0.950	42.730	-7.039	-7.039	0.000	0.000	0.000	0.000
32	E	34	ALA	0	0.047	0.019	44.169	0.213	0.213	0.000	0.000	0.000	0.000
33	E	35	GLU	-1	-0.854	-0.920	44.375	-7.015	-7.015	0.000	0.000	0.000	0.000
34	E	36	GLU	-1	-0.955	-0.999	44.934	-6.940	-6.940	0.000	0.000	0.000	0.000
35	E	37	LYS	1	0.946	1.002	48.433	6.380	6.380	0.000	0.000	0.000	0.000
36	E	38	ALA	0	0.016	-0.006	50.024	0.187	0.187	0.000	0.000	0.000	0.000
37	E	39	LYS	1	1.010	1.005	51.407	6.171	6.171	0.000	0.000	0.000	0.000
38	E	40	ALA	0	0.024	0.004	53.006	0.159	0.159	0.000	0.000	0.000	0.000
39	E	41	LEU	0	-0.104	-0.048	54.258	0.126	0.126	0.000	0.000	0.000	0.000
40	E	42	LEU	0	0.004	-0.005	56.020	0.104	0.104	0.000	0.000	0.000	0.000
41	E	43	GLN	0	-0.022	0.001	56.593	0.130	0.130	0.000	0.000	0.000	0.000
42	E	44	ALA	0	-0.006	-0.003	59.021	0.109	0.109	0.000	0.000	0.000	0.000
43	E	45	ARG	1	0.952	0.977	60.040	5.443	5.443	0.000	0.000	0.000	0.000
44	E	46	GLU	-1	-0.833	-0.916	59.448	-5.306	-5.306	0.000	0.000	0.000	0.000
45	E	47	ARG	1	0.892	0.928	59.752	5.364	5.364	0.000	0.000	0.000	0.000
46	E	48	ALA	0	-0.021	0.002	65.101	0.091	0.091	0.000	0.000	0.000	0.000
47	E	49	LEU	0	0.024	0.006	65.667	0.087	0.087	0.000	0.000	0.000	0.000
48	E	50	GLU	-1	-0.774	-0.853	68.293	-4.493	-4.493	0.000	0.000	0.000	0.000
49	E	51	ALA	0	0.028	0.026	69.985	0.092	0.092	0.000	0.000	0.000	0.000
50	E	52	GLN	0	-0.031	-0.036	69.076	0.024	0.024	0.000	0.000	0.000	0.000
51	E	53	TYR	0	0.010	0.013	72.688	0.061	0.061	0.000	0.000	0.000	0.000
52	E	54	ARG	1	0.801	0.865	72.006	4.495	4.495	0.000	0.000	0.000	0.000
53	E	55	ALA	0	-0.044	-0.020	75.752	0.070	0.070	0.000	0.000	0.000	0.000
54	E	56	ALA	0	-0.003	-0.007	77.039	0.067	0.067	0.000	0.000	0.000	0.000
55	E	57	LEU	0	0.035	0.012	77.469	0.056	0.056	0.000	0.000	0.000	0.000
56	E	58	ARG	1	1.015	1.029	79.224	4.088	4.088	0.000	0.000	0.000	0.000
57	E	59	ARG	1	0.894	0.954	81.720	3.917	3.917	0.000	0.000	0.000	0.000
58	E	60	ALA	0	0.004	-0.012	82.886	0.057	0.057	0.000	0.000	0.000	0.000
59	E	61	GLU	-1	-0.878	-0.929	82.179	-3.908	-3.908	0.000	0.000	0.000	0.000
60	E	62	SER	0	0.005	-0.001	86.140	0.053	0.053	0.000	0.000	0.000	0.000
61	E	63	ALA	0	-0.039	-0.006	87.542	0.051	0.051	0.000	0.000	0.000	0.000
62	E	64	GLY	0	0.048	0.019	88.590	0.048	0.048	0.000	0.000	0.000	0.000
63	E	65	GLU	-1	-0.908	-0.958	90.127	-3.544	-3.544	0.000	0.000	0.000	0.000
64	E	66	LEU	0	-0.082	-0.055	91.949	0.056	0.056	0.000	0.000	0.000	0.000
65	E	67	LEU	0	-0.046	-0.025	91.715	0.047	0.047	0.000	0.000	0.000	0.000
66	E	68	VAL	0	0.033	0.035	94.274	0.044	0.044	0.000	0.000	0.000	0.000
67	E	69	ALA	0	-0.006	-0.006	96.493	0.050	0.050	0.000	0.000	0.000	0.000
68	E	70	THR	0	0.000	-0.003	97.355	0.049	0.049	0.000	0.000	0.000	0.000
69	E	71	ALA	0	0.070	0.047	99.182	0.041	0.041	0.000	0.000	0.000	0.000
70	E	72	ARG	1	0.926	0.960	99.798	3.262	3.262	0.000	0.000	0.000	0.000
71	E	73	THR	0	-0.068	-0.040	101.996	0.042	0.042	0.000	0.000	0.000	0.000
72	E	74	GLN	0	-0.052	-0.028	103.769	0.001	0.001	0.000	0.000	0.000	0.000
73	E	75	ALA	0	0.052	0.037	105.200	0.033	0.033	0.000	0.000	0.000	0.000
74	E	76	ARG	1	0.910	0.939	105.072	3.117	3.117	0.000	0.000	0.000	0.000
75	E	77	GLY	0	-0.002	-0.008	108.052	0.032	0.032	0.000	0.000	0.000	0.000
76	E	78	GLU	-1	-0.822	-0.911	108.268	-2.993	-2.993	0.000	0.000	0.000	0.000
77	E	79	VAL	0	-0.023	0.001	111.327	0.033	0.033	0.000	0.000	0.000	0.000
78	E	80	LEU	0	-0.027	-0.019	111.599	0.034	0.034	0.000	0.000	0.000	0.000
79	E	81	GLU	-1	-0.959	-0.986	113.550	-2.867	-2.867	0.000	0.000	0.000	0.000
80	E	82	GLU	-1	-0.742	-0.841	115.755	-2.721	-2.721	0.000	0.000	0.000	0.000
81	E	83	VAL	0	-0.046	-0.034	117.389	0.033	0.033	0.000	0.000	0.000	0.000
82	E	84	ARG	1	0.825	0.895	118.405	2.766	2.766	0.000	0.000	0.000	0.000
83	E	85	ARG	1	0.766	0.875	119.820	2.720	2.720	0.000	0.000	0.000	0.000
84	E	86	ARG	1	0.871	0.918	120.358	2.736	2.736	0.000	0.000	0.000	0.000
85	E	87	VAL	0	-0.004	-0.003	123.170	0.028	0.028	0.000	0.000	0.000	0.000
86	E	88	ARG	1	0.969	0.974	121.518	2.700	2.700	0.000	0.000	0.000	0.000
87	E	89	GLU	-1	-0.842	-0.910	125.681	-2.598	-2.598	0.000	0.000	0.000	0.000
88	E	90	ALA	0	-0.038	-0.015	127.904	0.024	0.024	0.000	0.000	0.000	0.000
89	E	91	LEU	0	-0.015	-0.023	128.652	0.023	0.023	0.000	0.000	0.000	0.000
90	E	92	GLU	-1	-0.852	-0.919	129.753	-2.512	-2.512	0.000	0.000	0.000	0.000
91	E	93	ALA	0	0.000	0.011	131.851	0.018	0.018	0.000	0.000	0.000	0.000
92	E	94	LEU	0	-0.068	-0.031	133.825	0.013	0.013	0.000	0.000	0.000	0.000
93	E	95	PRO	0	0.048	0.006	135.718	0.016	0.016	0.000	0.000	0.000	0.000
94	E	96	GLN	0	-0.044	-0.009	137.035	0.010	0.010	0.000	0.000	0.000	0.000
95	E	97	LYS	1	0.904	0.951	134.887	2.425	2.425	0.000	0.000	0.000	0.000
96	E	98	PRO	0	0.020	0.019	140.579	0.009	0.009	0.000	0.000	0.000	0.000
97	E	99	GLU	-1	-0.886	-0.950	138.919	-2.369	-2.369	0.000	0.000	0.000	0.000
98	E	100	TRP	0	0.018	0.020	136.880	-0.020	-0.020	0.000	0.000	0.000	0.000
99	E	101	PRO	0	-0.007	-0.014	140.898	-0.003	-0.003	0.000	0.000	0.000	0.000
100	E	102	GLU	-1	-0.959	-0.988	142.712	-2.265	-2.265	0.000	0.000	0.000	0.000
101	E	103	VAL	0	-0.031	-0.006	136.901	-0.008	-0.008	0.000	0.000	0.000	0.000
102	E	104	VAL	0	0.015	0.008	139.898	-0.006	-0.006	0.000	0.000	0.000	0.000
103	E	105	ARG	1	0.901	0.951	141.184	2.224	2.224	0.000	0.000	0.000	0.000
104	E	106	LYS	1	0.873	0.939	139.050	2.359	2.359	0.000	0.000	0.000	0.000
105	E	107	LEU	0	-0.021	-0.008	135.438	-0.012	-0.012	0.000	0.000	0.000	0.000
106	E	108	ALA	0	0.035	0.005	139.056	-0.008	-0.008	0.000	0.000	0.000	0.000
107	E	109	LEU	0	-0.013	-0.006	141.822	0.008	0.008	0.000	0.000	0.000	0.000
108	E	110	GLU	-1	-0.756	-0.857	136.308	-2.411	-2.411	0.000	0.000	0.000	0.000
109	E	111	ALA	0	-0.046	-0.024	139.227	-0.008	-0.008	0.000	0.000	0.000	0.000
110	E	112	LEU	0	-0.049	-0.029	140.199	0.001	0.001	0.000	0.000	0.000	0.000
111	E	113	GLU	-1	-0.938	-0.961	140.802	-2.325	-2.325	0.000	0.000	0.000	0.000
112	E	114	ALA	0	-0.050	-0.014	137.377	-0.007	-0.007	0.000	0.000	0.000	0.000
113	E	115	LEU	0	-0.033	-0.028	134.932	0.009	0.009	0.000	0.000	0.000	0.000
114	E	116	PRO	0	-0.037	-0.016	138.495	0.010	0.010	0.000	0.000	0.000	0.000
115	E	117	GLY	0	0.044	0.043	141.470	0.010	0.010	0.000	0.000	0.000	0.000
116	E	118	ALA	0	0.017	-0.001	144.914	-0.008	-0.008	0.000	0.000	0.000	0.000
117	E	119	LYS	1	0.920	0.948	146.950	2.215	2.215	0.000	0.000	0.000	0.000
118	E	120	ALA	0	-0.039	-0.004	146.233	0.020	0.020	0.000	0.000	0.000	0.000
119	E	121	LEU	0	-0.017	0.014	141.824	-0.021	-0.021	0.000	0.000	0.000	0.000
120	E	122	VAL	0	-0.018	-0.004	141.000	0.014	0.014	0.000	0.000	0.000	0.000
121	E	123	ALA	0	0.039	0.004	140.898	-0.018	-0.018	0.000	0.000	0.000	0.000
122	E	124	ASN	0	-0.007	-0.002	138.959	-0.007	-0.007	0.000	0.000	0.000	0.000
123	E	125	PRO	0	0.044	0.016	141.951	0.010	0.010	0.000	0.000	0.000	0.000
124	E	126	GLU	-1	-0.928	-0.979	143.046	-2.247	-2.247	0.000	0.000	0.000	0.000
125	E	127	ASP	-1	-0.842	-0.944	141.130	-2.340	-2.340	0.000	0.000	0.000	0.000
126	E	128	LEU	0	-0.050	-0.010	144.405	0.013	0.013	0.000	0.000	0.000	0.000
127	E	129	PRO	0	-0.034	-0.010	147.414	0.015	0.015	0.000	0.000	0.000	0.000
128	E	130	HIS	0	-0.069	-0.025	145.242	0.020	0.020	0.000	0.000	0.000	0.000
129	E	131	LEU	0	-0.023	-0.013	144.137	-0.010	-0.010	0.000	0.000	0.000	0.000
130	E	132	GLU	-1	-0.722	-0.852	148.121	-2.159	-2.159	0.000	0.000	0.000	0.000
131	E	133	ALA	0	-0.041	-0.024	150.358	0.016	0.016	0.000	0.000	0.000	0.000
132	E	134	MET	0	0.044	0.004	149.024	0.015	0.015	0.000	0.000	0.000	0.000
133	E	135	ALA	0	-0.044	0.008	150.951	0.002	0.002	0.000	0.000	0.000	0.000
134	E	136	ARG	1	0.847	0.890	152.183	2.132	2.132	0.000	0.000	0.000	0.000
135	E	137	GLU	-1	-0.906	-0.932	153.129	-2.092	-2.092	0.000	0.000	0.000	0.000
136	E	138	ARG	1	0.811	0.892	153.337	2.090	2.090	0.000	0.000	0.000	0.000
137	E	139	GLY	0	0.045	0.039	150.356	-0.010	-0.010	0.000	0.000	0.000	0.000
138	E	140	VAL	0	-0.079	-0.041	150.510	-0.002	-0.002	0.000	0.000	0.000	0.000
139	E	141	GLU	-1	-0.784	-0.902	145.037	-2.282	-2.282	0.000	0.000	0.000	0.000
140	E	142	LEU	0	-0.037	-0.030	144.347	0.015	0.015	0.000	0.000	0.000	0.000
141	E	143	GLN	0	-0.031	-0.030	146.777	-0.019	-0.019	0.000	0.000	0.000	0.000
142	E	144	ALA	0	0.065	0.031	145.763	-0.009	-0.009	0.000	0.000	0.000	0.000
143	E	145	GLU	-1	-0.877	-0.933	138.990	-2.373	-2.373	0.000	0.000	0.000	0.000
144	E	146	PRO	0	-0.032	-0.023	138.758	-0.008	-0.008	0.000	0.000	0.000	0.000
145	E	147	ALA	0	-0.018	0.000	135.813	-0.021	-0.021	0.000	0.000	0.000	0.000
146	E	148	LEU	0	-0.039	-0.014	135.540	-0.019	-0.019	0.000	0.000	0.000	0.000
147	E	149	ARG	1	0.834	0.912	130.633	2.478	2.478	0.000	0.000	0.000	0.000
148	E	150	LEU	0	0.008	0.008	132.923	0.011	0.011	0.000	0.000	0.000	0.000
149	E	151	GLY	0	-0.001	-0.016	134.788	-0.018	-0.018	0.000	0.000	0.000	0.000
150	E	152	VAL	0	0.009	0.023	136.465	0.012	0.012	0.000	0.000	0.000	0.000
151	E	153	ARG	1	0.845	0.918	136.068	2.401	2.401	0.000	0.000	0.000	0.000
152	E	154	ALA	0	0.060	0.023	138.857	0.019	0.019	0.000	0.000	0.000	0.000
153	E	155	VAL	0	-0.067	-0.037	140.272	-0.019	-0.019	0.000	0.000	0.000	0.000
154	E	156	GLY	0	0.055	0.023	141.911	0.015	0.015	0.000	0.000	0.000	0.000
155	E	157	ALA	0	-0.020	-0.017	143.331	0.017	0.017	0.000	0.000	0.000	0.000
156	E	158	GLU	-1	-0.891	-0.942	145.037	-2.243	-2.243	0.000	0.000	0.000	0.000
157	E	159	GLY	0	-0.022	0.002	142.427	-0.014	-0.014	0.000	0.000	0.000	0.000
158	E	160	LYS	1	0.941	0.933	139.253	2.345	2.345	0.000	0.000	0.000	0.000
159	E	161	THR	0	-0.014	0.021	138.355	0.009	0.009	0.000	0.000	0.000	0.000
160	E	162	GLN	0	-0.046	-0.035	135.527	-0.005	-0.005	0.000	0.000	0.000	0.000
161	E	163	VAL	0	0.046	0.035	135.569	-0.019	-0.019	0.000	0.000	0.000	0.000
162	E	164	GLU	-1	-0.869	-0.927	133.374	-2.449	-2.449	0.000	0.000	0.000	0.000
163	E	165	ASN	0	-0.070	-0.022	133.727	-0.044	-0.044	0.000	0.000	0.000	0.000
164	E	166	SER	0	0.077	0.019	132.115	0.011	0.011	0.000	0.000	0.000	0.000
165	E	167	LEU	0	0.065	0.033	131.520	-0.020	-0.020	0.000	0.000	0.000	0.000
166	E	168	LEU	0	0.028	0.015	127.441	-0.024	-0.024	0.000	0.000	0.000	0.000
167	E	169	ALA	0	0.041	0.018	126.973	-0.023	-0.023	0.000	0.000	0.000	0.000
168	E	170	ARG	1	0.823	0.899	126.903	2.455	2.455	0.000	0.000	0.000	0.000
169	E	171	MET	0	-0.036	0.013	124.419	-0.023	-0.023	0.000	0.000	0.000	0.000
170	E	172	ASP	-1	-0.786	-0.890	122.588	-2.712	-2.712	0.000	0.000	0.000	0.000
171	E	173	ARG	1	0.842	0.931	121.996	2.552	2.552	0.000	0.000	0.000	0.000
172	E	174	ALA	0	0.033	-0.006	122.458	0.017	0.017	0.000	0.000	0.000	0.000
173	E	175	TRP	0	-0.038	-0.022	116.214	-0.007	-0.007	0.000	0.000	0.000	0.000
174	E	176	ASP	-1	-0.930	-0.957	116.197	-2.848	-2.848	0.000	0.000	0.000	0.000
175	E	177	ALA	0	-0.009	0.016	117.709	-0.011	-0.011	0.000	0.000	0.000	0.000
176	E	178	MET	0	-0.031	-0.026	118.845	-0.003	-0.003	0.000	0.000	0.000	0.000
177	E	179	SER	0	0.034	0.022	114.324	-0.008	-0.008	0.000	0.000	0.000	0.000
178	E	180	SER	0	0.018	0.009	113.392	-0.006	-0.006	0.000	0.000	0.000	0.000
179	E	181	LYS	1	0.933	0.960	114.428	2.766	2.766	0.000	0.000	0.000	0.000
180	E	182	VAL	0	0.065	0.035	116.322	0.003	0.003	0.000	0.000	0.000	0.000
181	E	183	ALA	0	0.050	0.020	111.854	-0.006	-0.006	0.000	0.000	0.000	0.000
182	E	184	GLN	0	-0.076	-0.045	113.289	-0.003	-0.003	0.000	0.000	0.000	0.000
183	E	185	ALA	0	-0.033	-0.018	114.311	-0.002	-0.002	0.000	0.000	0.000	0.000
184	E	186	LEU	0	-0.042	0.002	113.866	0.005	0.005	0.000	0.000	0.000	0.000
185	E	187	TRP	0	-0.047	-0.023	109.506	-0.011	-0.011	0.000	0.000	0.000	0.000
186	E	188	GLY	0	-0.006	0.009	110.360	-0.004	-0.004	0.000	0.000	0.000	0.000

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