FMO DATABASE

FMODB ID: V5LK1

Calculation Name: 4W6R-K-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W6R

Chain ID: K

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	183
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1963212.666807
FMO2-HF: Nuclear repulsion	1892158.420302
FMO2-HF: Total energy	-71054.246505
FMO2-MP2: Total energy	-71264.594744

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(K:7:LEU)

Summations of interaction energy for fragment #1(K:7:LEU)

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.
-11.427	-5.124	3.548	-3.512	-6.339	-0.012

Interaction energy analysis for fragmet #1(K:7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.003

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	K	9	THR	0	-0.050	-0.017	2.782	-3.937	-0.563	0.086	-1.700	-1.761	0.001
4	K	10	GLY	0	-0.010	0.001	4.628	-0.823	-0.762	-0.001	-0.004	-0.056	0.000
5	K	11	VAL	0	-0.033	-0.026	7.932	0.078	0.078	0.000	0.000	0.000	0.000
6	K	12	VAL	0	0.015	0.018	4.978	-0.165	-0.074	-0.001	-0.021	-0.068	0.000
7	K	13	PRO	0	-0.004	-0.001	7.950	0.125	0.125	0.000	0.000	0.000	0.000
8	K	14	ILE	0	0.028	0.004	9.408	-0.078	-0.078	0.000	0.000	0.000	0.000
9	K	15	LEU	0	-0.034	-0.004	11.925	0.044	0.044	0.000	0.000	0.000	0.000
10	K	16	ILE	0	-0.008	-0.014	13.976	-0.027	-0.027	0.000	0.000	0.000	0.000
11	K	17	GLU	-1	-0.932	-0.952	16.617	-0.187	-0.187	0.000	0.000	0.000	0.000
12	K	18	LEU	0	0.010	-0.002	19.460	-0.005	-0.005	0.000	0.000	0.000	0.000
13	K	19	ASP	-1	-0.830	-0.893	22.142	-0.101	-0.101	0.000	0.000	0.000	0.000
14	K	20	GLY	0	-0.006	-0.022	25.342	0.000	0.000	0.000	0.000	0.000	0.000
15	K	21	ASP	-1	-0.826	-0.897	27.996	-0.069	-0.069	0.000	0.000	0.000	0.000
16	K	22	VAL	0	0.030	0.008	30.838	0.001	0.001	0.000	0.000	0.000	0.000
17	K	23	ASN	0	-0.021	-0.033	33.267	0.001	0.001	0.000	0.000	0.000	0.000
18	K	24	GLY	0	-0.008	0.009	35.548	0.002	0.002	0.000	0.000	0.000	0.000
19	K	25	HIS	0	-0.068	-0.039	35.550	-0.003	-0.003	0.000	0.000	0.000	0.000
20	K	26	LYS	1	0.783	0.866	31.581	0.068	0.068	0.000	0.000	0.000	0.000
21	K	27	PHE	0	-0.038	-0.012	31.535	0.002	0.002	0.000	0.000	0.000	0.000
22	K	28	PHE	0	-0.032	0.006	26.676	0.001	0.001	0.000	0.000	0.000	0.000
23	K	29	VAL	0	-0.046	-0.043	23.033	0.001	0.001	0.000	0.000	0.000	0.000
24	K	37	ALA	0	0.035	0.028	7.887	-0.016	-0.016	0.000	0.000	0.000	0.000
25	K	38	THR	0	0.007	0.000	8.100	0.067	0.067	0.000	0.000	0.000	0.000
26	K	39	ILE	0	-0.058	-0.029	10.354	-0.064	-0.064	0.000	0.000	0.000	0.000
27	K	40	GLY	0	0.057	0.026	12.579	-0.086	-0.086	0.000	0.000	0.000	0.000
28	K	41	LYS	1	0.846	0.934	13.149	-0.298	-0.298	0.000	0.000	0.000	0.000
29	K	42	LEU	0	0.041	0.015	12.177	-0.007	-0.007	0.000	0.000	0.000	0.000
30	K	43	SER	0	-0.051	-0.031	15.093	0.012	0.012	0.000	0.000	0.000	0.000
31	K	44	LEU	0	-0.016	0.008	14.929	-0.026	-0.026	0.000	0.000	0.000	0.000
32	K	45	LYS	1	0.930	0.950	18.834	0.032	0.032	0.000	0.000	0.000	0.000
33	K	46	PHE	0	0.055	0.037	18.713	-0.009	-0.009	0.000	0.000	0.000	0.000
34	K	47	ILE	0	0.015	-0.003	23.058	0.009	0.009	0.000	0.000	0.000	0.000
35	K	48	ALA	0	0.053	0.035	25.839	-0.007	-0.007	0.000	0.000	0.000	0.000
36	K	49	THR	0	-0.014	-0.006	25.765	0.006	0.006	0.000	0.000	0.000	0.000
37	K	50	THR	0	0.011	0.008	28.680	0.002	0.002	0.000	0.000	0.000	0.000
38	K	51	GLY	0	-0.031	-0.011	31.656	0.004	0.004	0.000	0.000	0.000	0.000
39	K	52	LYS	1	0.905	0.935	33.378	0.033	0.033	0.000	0.000	0.000	0.000
40	K	53	LEU	0	0.049	0.039	28.125	-0.002	-0.002	0.000	0.000	0.000	0.000
41	K	54	PRO	0	-0.038	-0.008	32.473	0.004	0.004	0.000	0.000	0.000	0.000
42	K	55	VAL	0	0.014	0.003	30.485	0.002	0.002	0.000	0.000	0.000	0.000
43	K	56	PRO	0	0.020	0.028	31.665	-0.002	-0.002	0.000	0.000	0.000	0.000
44	K	57	TRP	0	0.069	0.026	24.916	-0.002	-0.002	0.000	0.000	0.000	0.000
45	K	58	PRO	0	0.031	0.016	26.745	-0.004	-0.004	0.000	0.000	0.000	0.000
46	K	59	THR	0	-0.072	-0.035	26.634	-0.001	-0.001	0.000	0.000	0.000	0.000
47	K	60	LEU	0	0.049	0.031	24.616	-0.003	-0.003	0.000	0.000	0.000	0.000
48	K	61	VAL	0	0.013	0.032	21.873	-0.009	-0.009	0.000	0.000	0.000	0.000
49	K	62	THR	0	-0.014	-0.033	20.640	-0.005	-0.005	0.000	0.000	0.000	0.000
50	K	63	THR	0	-0.095	-0.056	19.903	-0.008	-0.008	0.000	0.000	0.000	0.000
51	K	64	LEU	0	0.039	0.025	19.049	-0.017	-0.017	0.000	0.000	0.000	0.000
52	K	65	ALA	0	-0.016	0.007	16.465	-0.013	-0.013	0.000	0.000	0.000	0.000
53	K	68	VAL	0	0.031	0.009	11.029	-0.024	-0.024	0.000	0.000	0.000	0.000
54	K	69	GLN	0	0.049	0.023	11.768	0.009	0.009	0.000	0.000	0.000	0.000
55	K	70	CYS	0	-0.022	0.004	6.737	0.067	0.067	0.000	0.000	0.000	0.000
56	K	71	PHE	0	-0.024	-0.017	7.675	0.260	0.260	0.000	0.000	0.000	0.000
57	K	72	SER	0	-0.063	-0.042	9.651	0.080	0.080	0.000	0.000	0.000	0.000
58	K	82	ASP	-1	-0.814	-0.899	9.416	0.859	0.859	0.000	0.000	0.000	0.000
59	K	83	PHE	0	0.064	0.013	8.639	0.055	0.055	0.000	0.000	0.000	0.000
60	K	84	PHE	0	0.013	0.011	8.179	-0.155	-0.155	0.000	0.000	0.000	0.000
61	K	85	LYS	1	0.770	0.867	4.369	-1.525	-1.377	-0.001	-0.010	-0.136	0.000
62	K	86	SER	-1	-0.800	-0.889	3.541	-1.288	-0.753	0.012	-0.211	-0.336	-0.001
63	K	87	ALA	0	-0.026	-0.009	5.211	-0.409	-0.409	0.000	0.000	0.000	0.000
64	K	88	MET	0	-0.074	-0.004	2.458	-0.508	-0.138	1.351	-0.402	-1.319	0.001
65	K	89	PRO	0	-0.033	-0.048	2.411	-3.294	-1.630	2.094	-1.149	-2.609	-0.013
66	K	90	GLU	-1	-0.878	-0.947	3.919	-0.436	-0.376	0.008	-0.015	-0.054	0.000
67	K	91	GLY	0	0.023	0.014	6.882	0.172	0.172	0.000	0.000	0.000	0.000
68	K	92	TYR	0	-0.021	-0.032	8.370	0.072	0.072	0.000	0.000	0.000	0.000
69	K	93	VAL	0	0.045	0.037	11.546	0.011	0.011	0.000	0.000	0.000	0.000
70	K	94	GLN	0	-0.014	-0.011	15.213	0.030	0.030	0.000	0.000	0.000	0.000
71	K	95	GLU	-1	-0.871	-0.920	16.942	-0.119	-0.119	0.000	0.000	0.000	0.000
72	K	96	ARG	1	0.817	0.871	19.113	0.058	0.058	0.000	0.000	0.000	0.000
73	K	97	THR	0	-0.049	-0.012	23.581	-0.005	-0.005	0.000	0.000	0.000	0.000
74	K	98	ILE	0	-0.010	-0.005	24.487	0.005	0.005	0.000	0.000	0.000	0.000
75	K	99	TYR	0	0.015	0.017	28.564	-0.004	-0.004	0.000	0.000	0.000	0.000
76	K	100	PHE	0	-0.005	-0.004	29.320	0.006	0.006	0.000	0.000	0.000	0.000
77	K	101	LYS	1	0.881	0.928	34.145	-0.003	-0.003	0.000	0.000	0.000	0.000
78	K	102	CYS	0	-0.035	-0.020	37.006	0.001	0.001	0.000	0.000	0.000	0.000
79	K	103	ASP	-1	-0.747	-0.875	36.919	-0.017	-0.017	0.000	0.000	0.000	0.000
80	K	104	GLY	0	0.046	0.034	36.193	0.000	0.000	0.000	0.000	0.000	0.000
81	K	105	THR	0	-0.074	-0.048	31.446	0.003	0.003	0.000	0.000	0.000	0.000
82	K	106	TYR	0	0.006	-0.012	27.295	-0.005	-0.005	0.000	0.000	0.000	0.000
83	K	107	LYS	1	0.845	0.926	27.381	0.047	0.047	0.000	0.000	0.000	0.000
84	K	108	THR	0	-0.019	-0.009	22.311	0.000	0.000	0.000	0.000	0.000	0.000
85	K	109	ARG	1	0.876	0.924	20.832	0.112	0.112	0.000	0.000	0.000	0.000
86	K	110	ALA	0	0.011	0.015	16.732	0.007	0.007	0.000	0.000	0.000	0.000
87	K	111	GLU	-1	-0.793	-0.852	11.294	-0.274	-0.274	0.000	0.000	0.000	0.000
88	K	119	LEU	0	-0.037	-0.027	6.006	-0.001	-0.001	0.000	0.000	0.000	0.000
89	K	120	VAL	0	0.001	-0.008	8.081	0.124	0.124	0.000	0.000	0.000	0.000
90	K	121	ASN	0	-0.010	0.001	11.153	-0.048	-0.048	0.000	0.000	0.000	0.000
91	K	122	ARG	1	0.856	0.907	13.809	0.275	0.275	0.000	0.000	0.000	0.000
92	K	123	ILE	0	-0.009	-0.010	17.016	-0.001	-0.001	0.000	0.000	0.000	0.000
93	K	124	GLU	-1	-0.821	-0.882	19.912	-0.104	-0.104	0.000	0.000	0.000	0.000
94	K	125	LEU	0	-0.016	-0.025	23.386	0.006	0.006	0.000	0.000	0.000	0.000
95	K	126	LYS	1	0.839	0.902	25.967	0.094	0.094	0.000	0.000	0.000	0.000
96	K	127	GLY	0	-0.008	-0.009	29.257	0.002	0.002	0.000	0.000	0.000	0.000
97	K	128	ILE	0	-0.003	-0.006	31.819	0.000	0.000	0.000	0.000	0.000	0.000
98	K	129	ASP	-1	-0.840	-0.935	35.260	-0.032	-0.032	0.000	0.000	0.000	0.000
99	K	130	PHE	0	-0.017	0.011	32.263	0.002	0.002	0.000	0.000	0.000	0.000
100	K	131	LYS	1	0.832	0.915	38.183	0.012	0.012	0.000	0.000	0.000	0.000
101	K	132	GLU	-1	-0.790	-0.908	40.904	-0.025	-0.025	0.000	0.000	0.000	0.000
102	K	133	ASP	-1	-0.964	-0.981	42.617	-0.010	-0.010	0.000	0.000	0.000	0.000
103	K	134	GLY	0	-0.006	0.014	41.115	0.002	0.002	0.000	0.000	0.000	0.000
104	K	135	ASN	0	-0.024	-0.032	37.571	0.000	0.000	0.000	0.000	0.000	0.000
105	K	136	ILE	0	-0.031	-0.013	33.660	0.001	0.001	0.000	0.000	0.000	0.000
106	K	137	LEU	0	-0.022	-0.023	36.007	-0.002	-0.002	0.000	0.000	0.000	0.000
107	K	138	GLY	0	0.040	0.031	38.178	-0.001	-0.001	0.000	0.000	0.000	0.000
108	K	139	HIS	0	-0.074	-0.047	33.656	0.003	0.003	0.000	0.000	0.000	0.000
109	K	140	LYS	1	0.856	0.936	37.222	0.003	0.003	0.000	0.000	0.000	0.000
110	K	141	LEU	0	-0.064	-0.039	33.008	0.003	0.003	0.000	0.000	0.000	0.000
111	K	142	GLU	-1	-0.825	-0.890	34.446	0.017	0.017	0.000	0.000	0.000	0.000
112	K	143	TYR	0	-0.050	-0.026	28.210	-0.003	-0.003	0.000	0.000	0.000	0.000
113	K	144	ASN	0	-0.039	-0.046	30.323	0.005	0.005	0.000	0.000	0.000	0.000
114	K	145	PHE	0	0.000	-0.018	23.762	-0.006	-0.006	0.000	0.000	0.000	0.000
115	K	146	ASN	0	-0.065	-0.025	27.740	0.009	0.009	0.000	0.000	0.000	0.000
116	K	147	SER	0	-0.039	-0.015	24.255	0.002	0.002	0.000	0.000	0.000	0.000
117	K	148	HIS	0	0.020	0.005	24.086	-0.013	-0.013	0.000	0.000	0.000	0.000
118	K	149	LYS	1	0.899	0.961	22.529	-0.099	-0.099	0.000	0.000	0.000	0.000
119	K	150	VAL	0	-0.013	-0.010	19.322	-0.015	-0.015	0.000	0.000	0.000	0.000
120	K	151	TYR	0	-0.013	-0.007	20.355	0.017	0.017	0.000	0.000	0.000	0.000
121	K	152	ILE	0	-0.004	-0.004	16.252	-0.019	-0.019	0.000	0.000	0.000	0.000
122	K	153	THR	0	-0.002	-0.026	19.965	0.011	0.011	0.000	0.000	0.000	0.000
123	K	154	ALA	0	0.047	0.027	18.886	-0.015	-0.015	0.000	0.000	0.000	0.000
124	K	155	ASP	-1	-0.867	-0.938	19.004	-0.064	-0.064	0.000	0.000	0.000	0.000
125	K	156	LYS	1	0.983	0.981	19.360	0.013	0.013	0.000	0.000	0.000	0.000
126	K	157	GLN	0	-0.068	-0.020	20.602	-0.007	-0.007	0.000	0.000	0.000	0.000
127	K	158	ASN	0	-0.089	-0.056	19.681	-0.017	-0.017	0.000	0.000	0.000	0.000
128	K	159	ASN	0	-0.010	-0.007	14.508	0.011	0.011	0.000	0.000	0.000	0.000
129	K	160	GLY	0	0.079	0.038	15.003	-0.034	-0.034	0.000	0.000	0.000	0.000
130	K	161	ILE	0	-0.056	-0.010	14.353	0.032	0.032	0.000	0.000	0.000	0.000
131	K	162	LYS	1	0.888	0.939	17.236	0.027	0.027	0.000	0.000	0.000	0.000
132	K	163	ALA	0	0.010	0.006	19.369	0.019	0.019	0.000	0.000	0.000	0.000
133	K	164	ASN	0	-0.012	-0.007	21.388	-0.019	-0.019	0.000	0.000	0.000	0.000
134	K	165	PHE	0	-0.013	-0.012	21.585	0.013	0.013	0.000	0.000	0.000	0.000
135	K	166	THR	0	-0.007	-0.016	26.189	-0.007	-0.007	0.000	0.000	0.000	0.000
136	K	167	ILE	0	-0.060	-0.012	24.378	0.007	0.007	0.000	0.000	0.000	0.000
137	K	168	ARG	1	0.947	0.958	28.508	-0.040	-0.040	0.000	0.000	0.000	0.000
138	K	169	HIS	0	0.027	0.022	27.765	0.006	0.006	0.000	0.000	0.000	0.000
139	K	170	ASN	0	0.013	-0.004	32.229	0.000	0.000	0.000	0.000	0.000	0.000
140	K	171	VAL	0	0.000	0.005	35.172	-0.003	-0.003	0.000	0.000	0.000	0.000
141	K	172	GLU	-1	-0.860	-0.921	38.198	0.001	0.001	0.000	0.000	0.000	0.000
142	K	173	ASP	-1	-0.878	-0.927	40.558	0.003	0.003	0.000	0.000	0.000	0.000
143	K	174	GLY	0	-0.015	0.000	41.762	0.001	0.001	0.000	0.000	0.000	0.000
144	K	175	SER	0	-0.040	-0.013	40.918	0.001	0.001	0.000	0.000	0.000	0.000
145	K	176	VAL	0	0.010	-0.019	34.865	0.001	0.001	0.000	0.000	0.000	0.000
146	K	177	GLN	0	-0.013	0.008	34.259	-0.002	-0.002	0.000	0.000	0.000	0.000
147	K	178	LEU	0	-0.027	-0.025	33.197	0.001	0.001	0.000	0.000	0.000	0.000
148	K	179	ALA	0	0.042	0.021	29.723	-0.005	-0.005	0.000	0.000	0.000	0.000
149	K	180	ASP	-1	-0.824	-0.868	29.283	0.009	0.009	0.000	0.000	0.000	0.000
150	K	181	HIS	0	-0.004	-0.003	23.817	-0.011	-0.011	0.000	0.000	0.000	0.000
151	K	182	TYR	0	0.010	0.005	25.215	0.009	0.009	0.000	0.000	0.000	0.000
152	K	183	GLN	0	-0.007	-0.017	16.987	0.002	0.002	0.000	0.000	0.000	0.000
153	K	184	GLN	0	0.017	0.010	19.699	0.020	0.020	0.000	0.000	0.000	0.000
154	K	185	ASN	0	0.007	0.003	13.936	0.022	0.022	0.000	0.000	0.000	0.000
155	K	186	THR	0	0.019	0.019	15.290	0.018	0.018	0.000	0.000	0.000	0.000
156	K	187	PRO	0	0.027	0.028	11.370	-0.024	-0.024	0.000	0.000	0.000	0.000
157	K	188	ILE	0	-0.052	-0.027	11.217	0.050	0.050	0.000	0.000	0.000	0.000
158	K	189	GLY	0	-0.009	0.007	10.856	0.027	0.027	0.000	0.000	0.000	0.000
159	K	190	ASP	-1	-0.966	-0.986	10.892	-0.230	-0.230	0.000	0.000	0.000	0.000
160	K	191	GLY	0	-0.013	0.007	8.769	0.029	0.029	0.000	0.000	0.000	0.000
161	K	192	PRO	0	-0.092	-0.059	9.709	0.038	0.038	0.000	0.000	0.000	0.000
162	K	193	VAL	0	-0.008	-0.008	7.624	-0.056	-0.056	0.000	0.000	0.000	0.000
163	K	194	ASP	-1	-0.861	-0.936	10.163	0.058	0.058	0.000	0.000	0.000	0.000
164	K	195	LEU	0	-0.084	-0.043	12.544	0.005	0.005	0.000	0.000	0.000	0.000
165	K	196	PRO	0	-0.051	-0.005	15.057	0.021	0.021	0.000	0.000	0.000	0.000
166	K	197	ASP	-1	-0.894	-0.953	17.269	0.086	0.086	0.000	0.000	0.000	0.000
167	K	198	ASP	-1	-0.875	-0.918	20.072	0.068	0.068	0.000	0.000	0.000	0.000
168	K	199	HIS	0	-0.095	-0.052	18.177	0.036	0.036	0.000	0.000	0.000	0.000
169	K	200	TYR	0	0.009	-0.017	20.498	-0.017	-0.017	0.000	0.000	0.000	0.000
170	K	201	LEU	0	-0.038	0.002	15.997	-0.013	-0.013	0.000	0.000	0.000	0.000
171	K	202	SER	0	-0.025	-0.027	18.985	-0.027	-0.027	0.000	0.000	0.000	0.000
172	K	203	THR	0	0.006	0.008	19.269	0.023	0.023	0.000	0.000	0.000	0.000
173	K	204	GLN	0	0.005	-0.003	20.291	-0.018	-0.018	0.000	0.000	0.000	0.000
174	K	205	THR	0	0.022	0.008	20.510	0.007	0.007	0.000	0.000	0.000	0.000
175	K	206	ILE	0	0.019	0.007	22.855	0.003	0.003	0.000	0.000	0.000	0.000
176	K	207	LEU	0	0.010	0.030	24.568	-0.007	-0.007	0.000	0.000	0.000	0.000
177	K	222	GLU	-1	-0.890	-0.963	18.205	0.011	0.011	0.000	0.000	0.000	0.000
178	K	223	TYR	0	0.005	0.009	17.238	0.027	0.027	0.000	0.000	0.000	0.000
179	K	224	VAL	0	-0.020	-0.015	15.102	-0.021	-0.021	0.000	0.000	0.000	0.000
180	K	225	THR	0	0.021	0.025	14.667	0.049	0.049	0.000	0.000	0.000	0.000
181	K	226	ALA	0	0.044	0.018	14.316	-0.053	-0.053	0.000	0.000	0.000	0.000
182	K	227	ALA	0	0.015	0.007	16.230	0.017	0.017	0.000	0.000	0.000	0.000
183	K	228	GLY	0	0.054	0.040	19.629	-0.025	-0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(K:7:LEU)