FMO DATABASE

FMODB ID: YZ8N2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1959502.138676
FMO2-HF: Nuclear repulsion	1888449.838047
FMO2-HF: Total energy	-71052.30063
FMO2-MP2: Total energy	-71262.769377

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.
-8.672	-3.223	2.728	-2.712	-5.465	-0.001

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 : 0.041 / q_NPA : 0.009

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	-0.030	-0.001	3.000	-3.460	-0.080	-0.014	-1.609	-1.758	0.003
4	K	10	GLY	0	-0.021	-0.012	4.913	-0.539	-0.513	-0.001	-0.004	-0.020	0.000
5	K	11	VAL	0	-0.024	-0.024	8.299	0.104	0.104	0.000	0.000	0.000	0.000
6	K	12	VAL	0	0.028	0.024	4.781	-0.178	-0.091	-0.001	-0.018	-0.068	0.000
7	K	13	PRO	0	-0.018	-0.003	7.873	0.097	0.097	0.000	0.000	0.000	0.000
8	K	14	ILE	0	0.023	0.003	9.372	-0.042	-0.042	0.000	0.000	0.000	0.000
9	K	15	LEU	0	-0.029	-0.007	11.712	0.016	0.016	0.000	0.000	0.000	0.000
10	K	16	ILE	0	-0.035	-0.028	14.010	-0.013	-0.013	0.000	0.000	0.000	0.000
11	K	17	GLU	-1	-0.936	-0.957	16.603	-0.124	-0.124	0.000	0.000	0.000	0.000
12	K	18	LEU	0	-0.008	-0.021	19.289	-0.003	-0.003	0.000	0.000	0.000	0.000
13	K	19	ASP	-1	-0.843	-0.904	21.890	-0.059	-0.059	0.000	0.000	0.000	0.000
14	K	20	GLY	0	-0.012	-0.029	24.962	0.000	0.000	0.000	0.000	0.000	0.000
15	K	21	ASP	-1	-0.848	-0.909	27.452	-0.038	-0.038	0.000	0.000	0.000	0.000
16	K	22	VAL	0	0.032	0.015	30.893	0.001	0.001	0.000	0.000	0.000	0.000
17	K	23	ASN	0	-0.003	-0.008	33.292	0.000	0.000	0.000	0.000	0.000	0.000
18	K	24	GLY	0	-0.002	0.007	35.639	0.001	0.001	0.000	0.000	0.000	0.000
19	K	25	HIS	0	-0.031	0.000	35.513	-0.003	-0.003	0.000	0.000	0.000	0.000
20	K	26	LYS	1	0.800	0.883	31.464	0.039	0.039	0.000	0.000	0.000	0.000
21	K	27	PHE	0	-0.020	-0.024	30.883	0.002	0.002	0.000	0.000	0.000	0.000
22	K	28	PHE	0	-0.045	0.000	26.181	0.002	0.002	0.000	0.000	0.000	0.000
23	K	29	VAL	0	-0.011	0.009	21.999	0.003	0.003	0.000	0.000	0.000	0.000
24	K	37	ALA	0	0.063	0.032	7.657	-0.029	-0.029	0.000	0.000	0.000	0.000
25	K	38	THR	0	-0.002	0.004	8.364	0.042	0.042	0.000	0.000	0.000	0.000
26	K	39	ILE	0	-0.041	-0.025	10.315	-0.065	-0.065	0.000	0.000	0.000	0.000
27	K	40	GLY	0	0.041	0.030	12.264	-0.078	-0.078	0.000	0.000	0.000	0.000
28	K	41	LYS	1	0.833	0.938	13.199	-0.346	-0.346	0.000	0.000	0.000	0.000
29	K	42	LEU	0	0.029	0.014	12.104	0.018	0.018	0.000	0.000	0.000	0.000
30	K	43	SER	0	-0.042	-0.018	15.193	-0.014	-0.014	0.000	0.000	0.000	0.000
31	K	44	LEU	0	0.025	0.019	15.067	-0.019	-0.019	0.000	0.000	0.000	0.000
32	K	45	LYS	1	0.940	0.967	18.635	-0.019	-0.019	0.000	0.000	0.000	0.000
33	K	46	PHE	0	0.052	0.029	18.704	-0.011	-0.011	0.000	0.000	0.000	0.000
34	K	47	ILE	0	-0.012	-0.023	23.091	0.005	0.005	0.000	0.000	0.000	0.000
35	K	48	ALA	0	0.061	0.044	25.562	-0.005	-0.005	0.000	0.000	0.000	0.000
36	K	49	THR	0	-0.015	-0.012	26.134	0.003	0.003	0.000	0.000	0.000	0.000
37	K	50	THR	0	0.019	0.006	28.921	0.000	0.000	0.000	0.000	0.000	0.000
38	K	51	GLY	0	-0.026	-0.013	31.803	0.002	0.002	0.000	0.000	0.000	0.000
39	K	52	LYS	1	0.923	0.954	32.415	0.008	0.008	0.000	0.000	0.000	0.000
40	K	53	LEU	0	0.061	0.033	28.198	-0.002	-0.002	0.000	0.000	0.000	0.000
41	K	54	PRO	0	-0.044	-0.002	32.348	0.003	0.003	0.000	0.000	0.000	0.000
42	K	55	VAL	0	0.019	0.003	30.996	0.001	0.001	0.000	0.000	0.000	0.000
43	K	56	PRO	0	0.009	0.019	32.107	0.000	0.000	0.000	0.000	0.000	0.000
44	K	57	TRP	0	0.085	0.029	24.819	0.000	0.000	0.000	0.000	0.000	0.000
45	K	58	PRO	0	0.044	0.019	27.019	0.001	0.001	0.000	0.000	0.000	0.000
46	K	59	THR	0	-0.084	-0.034	26.810	0.003	0.003	0.000	0.000	0.000	0.000
47	K	60	LEU	0	0.044	0.021	24.901	-0.002	-0.002	0.000	0.000	0.000	0.000
48	K	61	VAL	0	0.003	0.014	22.128	-0.001	-0.001	0.000	0.000	0.000	0.000
49	K	62	THR	0	-0.020	-0.028	20.989	0.003	0.003	0.000	0.000	0.000	0.000
50	K	63	THR	0	-0.026	-0.004	19.912	0.003	0.003	0.000	0.000	0.000	0.000
51	K	64	LEU	0	0.004	0.033	19.104	-0.009	-0.009	0.000	0.000	0.000	0.000
52	K	65	ALA	0	0.009	0.003	16.131	0.003	0.003	0.000	0.000	0.000	0.000
53	K	68	VAL	0	-0.011	-0.028	11.057	-0.023	-0.023	0.000	0.000	0.000	0.000
54	K	69	GLN	0	0.073	0.040	11.452	0.038	0.038	0.000	0.000	0.000	0.000
55	K	70	CYS	0	-0.025	0.023	6.573	0.025	0.025	0.000	0.000	0.000	0.000
56	K	71	PHE	0	-0.031	-0.023	7.233	0.365	0.365	0.000	0.000	0.000	0.000
57	K	72	SER	0	-0.056	-0.034	9.306	0.039	0.039	0.000	0.000	0.000	0.000
58	K	82	ASP	-1	-0.882	-0.944	9.089	1.261	1.261	0.000	0.000	0.000	0.000
59	K	83	PHE	0	0.111	0.046	8.939	0.119	0.119	0.000	0.000	0.000	0.000
60	K	84	PHE	0	-0.003	-0.007	8.206	-0.100	-0.100	0.000	0.000	0.000	0.000
61	K	85	LYS	1	0.810	0.886	4.951	-2.004	-2.004	0.000	0.000	0.000	0.000
62	K	86	SER	-1	-0.825	-0.868	3.995	-0.314	-0.077	0.000	-0.060	-0.178	0.000
63	K	87	ALA	0	-0.051	-0.014	6.173	-0.317	-0.317	0.000	0.000	0.000	0.000
64	K	88	MET	0	-0.081	-0.003	2.338	-0.498	-0.177	1.313	-0.387	-1.247	0.000
65	K	89	PRO	0	-0.042	-0.050	2.236	-2.443	-1.100	1.413	-0.633	-2.122	-0.004
66	K	90	GLU	-1	-0.905	-0.961	3.781	-0.420	-0.365	0.018	-0.001	-0.072	0.000
67	K	91	GLY	0	0.001	-0.008	6.852	0.167	0.167	0.000	0.000	0.000	0.000
68	K	92	TYR	0	-0.034	-0.042	8.350	0.072	0.072	0.000	0.000	0.000	0.000
69	K	93	VAL	0	0.017	0.025	11.441	0.005	0.005	0.000	0.000	0.000	0.000
70	K	94	GLN	0	-0.021	-0.019	15.140	0.046	0.046	0.000	0.000	0.000	0.000
71	K	95	GLU	-1	-0.872	-0.922	16.826	-0.068	-0.068	0.000	0.000	0.000	0.000
72	K	96	ARG	1	0.817	0.868	18.686	-0.024	-0.024	0.000	0.000	0.000	0.000
73	K	97	THR	0	-0.044	-0.010	23.286	-0.008	-0.008	0.000	0.000	0.000	0.000
74	K	98	ILE	0	-0.036	-0.027	24.417	0.006	0.006	0.000	0.000	0.000	0.000
75	K	99	TYR	0	0.024	0.017	28.367	-0.005	-0.005	0.000	0.000	0.000	0.000
76	K	100	PHE	0	0.000	0.005	29.626	0.006	0.006	0.000	0.000	0.000	0.000
77	K	101	LYS	1	0.971	0.986	33.899	-0.026	-0.026	0.000	0.000	0.000	0.000
78	K	102	CYS	0	-0.071	-0.037	36.872	0.000	0.000	0.000	0.000	0.000	0.000
79	K	103	ASP	-1	-0.773	-0.891	36.606	0.007	0.007	0.000	0.000	0.000	0.000
80	K	104	GLY	0	0.087	0.056	35.585	-0.001	-0.001	0.000	0.000	0.000	0.000
81	K	105	THR	0	-0.063	-0.042	31.078	0.003	0.003	0.000	0.000	0.000	0.000
82	K	106	TYR	0	-0.010	-0.019	27.267	-0.005	-0.005	0.000	0.000	0.000	0.000
83	K	107	LYS	1	0.927	0.973	26.931	0.018	0.018	0.000	0.000	0.000	0.000
84	K	108	THR	0	0.016	-0.008	21.219	0.002	0.002	0.000	0.000	0.000	0.000
85	K	109	ARG	1	0.873	0.934	20.640	0.065	0.065	0.000	0.000	0.000	0.000
86	K	110	ALA	0	0.020	0.014	16.221	0.004	0.004	0.000	0.000	0.000	0.000
87	K	111	GLU	-1	-0.781	-0.848	11.080	-0.201	-0.201	0.000	0.000	0.000	0.000
88	K	119	LEU	0	-0.042	-0.024	6.138	-0.003	-0.003	0.000	0.000	0.000	0.000
89	K	120	VAL	0	0.006	-0.008	8.020	0.092	0.092	0.000	0.000	0.000	0.000
90	K	121	ASN	0	0.003	0.001	11.265	-0.030	-0.030	0.000	0.000	0.000	0.000
91	K	122	ARG	1	0.875	0.927	13.910	0.197	0.197	0.000	0.000	0.000	0.000
92	K	123	ILE	0	-0.039	-0.034	16.856	0.003	0.003	0.000	0.000	0.000	0.000
93	K	124	GLU	-1	-0.812	-0.883	19.715	-0.071	-0.071	0.000	0.000	0.000	0.000
94	K	125	LEU	0	-0.029	-0.024	23.175	0.007	0.007	0.000	0.000	0.000	0.000
95	K	126	LYS	1	0.849	0.919	25.936	0.054	0.054	0.000	0.000	0.000	0.000
96	K	127	GLY	0	-0.013	-0.018	29.363	0.003	0.003	0.000	0.000	0.000	0.000
97	K	128	ILE	0	-0.046	-0.035	32.105	-0.002	-0.002	0.000	0.000	0.000	0.000
98	K	129	ASP	-1	-0.901	-0.960	35.415	-0.006	-0.006	0.000	0.000	0.000	0.000
99	K	130	PHE	0	-0.016	0.008	32.275	0.002	0.002	0.000	0.000	0.000	0.000
100	K	131	LYS	1	0.823	0.902	38.221	-0.010	-0.010	0.000	0.000	0.000	0.000
101	K	132	GLU	-1	-0.851	-0.965	40.892	-0.002	-0.002	0.000	0.000	0.000	0.000
102	K	133	ASP	-1	-0.958	-0.964	42.420	0.007	0.007	0.000	0.000	0.000	0.000
103	K	134	GLY	0	0.008	0.022	40.986	0.002	0.002	0.000	0.000	0.000	0.000
104	K	135	ASN	0	-0.010	-0.026	37.879	0.000	0.000	0.000	0.000	0.000	0.000
105	K	136	ILE	0	-0.016	-0.011	33.730	0.001	0.001	0.000	0.000	0.000	0.000
106	K	137	LEU	0	-0.017	-0.022	36.244	0.000	0.000	0.000	0.000	0.000	0.000
107	K	138	GLY	0	0.030	0.034	38.189	-0.001	-0.001	0.000	0.000	0.000	0.000
108	K	139	HIS	0	-0.125	-0.067	33.672	0.003	0.003	0.000	0.000	0.000	0.000
109	K	140	LYS	1	0.894	0.947	37.733	-0.017	-0.017	0.000	0.000	0.000	0.000
110	K	141	LEU	0	-0.054	-0.020	32.751	0.003	0.003	0.000	0.000	0.000	0.000
111	K	142	GLU	-1	-0.842	-0.911	34.568	0.041	0.041	0.000	0.000	0.000	0.000
112	K	143	TYR	0	-0.034	-0.023	28.608	0.001	0.001	0.000	0.000	0.000	0.000
113	K	144	ASN	0	-0.043	-0.036	29.945	0.006	0.006	0.000	0.000	0.000	0.000
114	K	145	PHE	0	0.008	-0.016	23.594	-0.004	-0.004	0.000	0.000	0.000	0.000
115	K	146	ASN	0	-0.049	-0.018	27.911	0.006	0.006	0.000	0.000	0.000	0.000
116	K	147	SER	0	-0.042	-0.012	24.251	0.005	0.005	0.000	0.000	0.000	0.000
117	K	148	HIS	0	0.023	0.003	24.071	-0.018	-0.018	0.000	0.000	0.000	0.000
118	K	149	LYS	1	0.909	0.962	22.799	-0.124	-0.124	0.000	0.000	0.000	0.000
119	K	150	VAL	0	-0.009	-0.004	19.065	-0.015	-0.015	0.000	0.000	0.000	0.000
120	K	151	TYR	0	-0.012	-0.018	20.776	0.023	0.023	0.000	0.000	0.000	0.000
121	K	152	ILE	0	-0.006	-0.006	16.162	-0.016	-0.016	0.000	0.000	0.000	0.000
122	K	153	THR	0	-0.010	-0.021	20.193	0.003	0.003	0.000	0.000	0.000	0.000
123	K	154	ALA	0	0.048	0.024	18.831	-0.008	-0.008	0.000	0.000	0.000	0.000
124	K	155	ASP	-1	-0.886	-0.927	18.976	-0.024	-0.024	0.000	0.000	0.000	0.000
125	K	156	LYS	1	0.977	0.963	19.631	-0.015	-0.015	0.000	0.000	0.000	0.000
126	K	157	GLN	0	-0.042	-0.016	20.480	-0.015	-0.015	0.000	0.000	0.000	0.000
127	K	158	ASN	0	-0.069	-0.038	19.647	-0.018	-0.018	0.000	0.000	0.000	0.000
128	K	159	ASN	0	-0.011	-0.005	14.393	0.009	0.009	0.000	0.000	0.000	0.000
129	K	160	GLY	0	0.084	0.032	14.920	-0.028	-0.028	0.000	0.000	0.000	0.000
130	K	161	ILE	0	-0.082	-0.035	14.571	0.030	0.030	0.000	0.000	0.000	0.000
131	K	162	LYS	1	0.923	0.967	17.257	-0.021	-0.021	0.000	0.000	0.000	0.000
132	K	163	ALA	0	-0.001	-0.008	19.046	0.020	0.020	0.000	0.000	0.000	0.000
133	K	164	ASN	0	-0.011	-0.010	21.105	-0.020	-0.020	0.000	0.000	0.000	0.000
134	K	165	PHE	0	0.001	-0.005	21.223	0.015	0.015	0.000	0.000	0.000	0.000
135	K	166	THR	0	-0.007	-0.008	25.873	-0.007	-0.007	0.000	0.000	0.000	0.000
136	K	167	ILE	0	-0.061	-0.014	24.349	0.007	0.007	0.000	0.000	0.000	0.000
137	K	168	ARG	1	0.935	0.955	28.496	-0.067	-0.067	0.000	0.000	0.000	0.000
138	K	169	HIS	0	0.022	0.021	27.871	0.006	0.006	0.000	0.000	0.000	0.000
139	K	170	ASN	0	0.020	0.006	32.163	-0.001	-0.001	0.000	0.000	0.000	0.000
140	K	171	VAL	0	-0.017	-0.008	34.888	-0.002	-0.002	0.000	0.000	0.000	0.000
141	K	172	GLU	-1	-0.850	-0.918	37.693	0.021	0.021	0.000	0.000	0.000	0.000
142	K	173	ASP	-1	-0.892	-0.933	40.156	0.019	0.019	0.000	0.000	0.000	0.000
143	K	174	GLY	0	-0.024	-0.004	41.318	0.000	0.000	0.000	0.000	0.000	0.000
144	K	175	SER	0	-0.059	-0.015	41.160	0.002	0.002	0.000	0.000	0.000	0.000
145	K	176	VAL	0	0.027	-0.015	35.050	0.002	0.002	0.000	0.000	0.000	0.000
146	K	177	GLN	0	-0.036	-0.003	34.258	-0.003	-0.003	0.000	0.000	0.000	0.000
147	K	178	LEU	0	-0.020	-0.027	33.053	0.003	0.003	0.000	0.000	0.000	0.000
148	K	179	ALA	0	0.053	0.024	29.304	-0.005	-0.005	0.000	0.000	0.000	0.000
149	K	180	ASP	-1	-0.894	-0.919	29.072	0.043	0.043	0.000	0.000	0.000	0.000
150	K	181	HIS	0	0.000	-0.007	23.442	-0.007	-0.007	0.000	0.000	0.000	0.000
151	K	182	TYR	0	-0.001	0.007	24.942	0.007	0.007	0.000	0.000	0.000	0.000
152	K	183	GLN	0	-0.015	-0.024	16.551	-0.005	-0.005	0.000	0.000	0.000	0.000
153	K	184	GLN	0	0.020	0.013	19.524	0.015	0.015	0.000	0.000	0.000	0.000
154	K	185	ASN	0	-0.008	-0.008	13.583	0.015	0.015	0.000	0.000	0.000	0.000
155	K	186	THR	0	0.028	0.027	15.575	0.011	0.011	0.000	0.000	0.000	0.000
156	K	187	PRO	0	0.061	0.043	11.731	-0.006	-0.006	0.000	0.000	0.000	0.000
157	K	188	ILE	0	-0.040	-0.012	11.185	0.035	0.035	0.000	0.000	0.000	0.000
158	K	189	GLY	0	-0.004	0.008	11.194	0.026	0.026	0.000	0.000	0.000	0.000
159	K	190	ASP	-1	-0.963	-0.979	11.894	-0.241	-0.241	0.000	0.000	0.000	0.000
160	K	191	GLY	0	0.045	0.025	8.831	-0.052	-0.052	0.000	0.000	0.000	0.000
161	K	192	PRO	0	-0.140	-0.086	9.733	0.023	0.023	0.000	0.000	0.000	0.000
162	K	193	VAL	0	0.043	0.035	8.455	-0.057	-0.057	0.000	0.000	0.000	0.000
163	K	194	ASP	-1	-0.744	-0.898	10.346	0.104	0.104	0.000	0.000	0.000	0.000
164	K	195	LEU	0	-0.212	-0.111	12.289	-0.013	-0.013	0.000	0.000	0.000	0.000
165	K	196	PRO	0	-0.091	-0.030	15.530	0.018	0.018	0.000	0.000	0.000	0.000
166	K	197	ASP	-1	-0.879	-0.930	17.521	0.100	0.100	0.000	0.000	0.000	0.000
167	K	198	ASP	-1	-0.880	-0.931	20.326	0.105	0.105	0.000	0.000	0.000	0.000
168	K	199	HIS	0	-0.064	-0.037	19.191	0.019	0.019	0.000	0.000	0.000	0.000
169	K	200	TYR	0	-0.085	-0.105	20.272	-0.021	-0.021	0.000	0.000	0.000	0.000
170	K	201	LEU	0	0.169	0.180	16.492	0.023	0.023	0.000	0.000	0.000	0.000
171	K	202	SER	0	-0.138	-0.092	19.267	-0.040	-0.040	0.000	0.000	0.000	0.000
172	K	203	THR	0	-0.007	0.005	19.324	0.028	0.028	0.000	0.000	0.000	0.000
173	K	204	GLN	0	0.016	0.004	20.409	-0.032	-0.032	0.000	0.000	0.000	0.000
174	K	205	THR	0	0.023	0.000	20.389	0.013	0.013	0.000	0.000	0.000	0.000
175	K	206	ILE	0	0.003	0.011	22.780	-0.005	-0.005	0.000	0.000	0.000	0.000
176	K	207	LEU	0	0.020	0.032	24.615	-0.003	-0.003	0.000	0.000	0.000	0.000
177	K	222	GLU	-1	-0.938	-0.995	18.640	0.092	0.092	0.000	0.000	0.000	0.000
178	K	223	TYR	0	-0.010	-0.008	17.260	0.029	0.029	0.000	0.000	0.000	0.000
179	K	224	VAL	0	-0.034	-0.017	15.337	-0.028	-0.028	0.000	0.000	0.000	0.000
180	K	225	THR	0	0.037	0.015	14.809	0.060	0.060	0.000	0.000	0.000	0.000
181	K	226	ALA	0	0.053	0.028	15.218	-0.057	-0.057	0.000	0.000	0.000	0.000
182	K	227	ALA	0	-0.007	-0.018	17.045	0.019	0.019	0.000	0.000	0.000	0.000
183	K	228	GLY	0	0.049	0.030	20.079	-0.022	-0.022	0.000	0.000	0.000	0.000

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