FMO DATABASE

FMODB ID: 526RZ

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	OptH
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	-1962525.603699
FMO2-HF: Nuclear repulsion	1891475.286432
FMO2-HF: Total energy	-71050.317266
FMO2-MP2: Total energy	-71260.98224

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.
-9.874	-4.98	3.661	-2.83	-5.725	0

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 : 0.047 / q_NPA : 0.013

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	-0.037	-0.008	3.122	-3.736	-0.367	-0.008	-1.620	-1.741	0.004
4	K	10	GLY	0	-0.021	-0.010	5.021	-0.617	-0.592	-0.001	-0.004	-0.020	0.000
5	K	11	VAL	0	-0.021	-0.022	8.299	0.107	0.107	0.000	0.000	0.000	0.000
6	K	12	VAL	0	0.027	0.024	4.809	-0.095	-0.095	0.000	0.000	0.000	0.000
7	K	13	PRO	0	-0.026	-0.005	7.754	0.087	0.087	0.000	0.000	0.000	0.000
8	K	14	ILE	0	0.024	0.009	9.310	-0.052	-0.052	0.000	0.000	0.000	0.000
9	K	15	LEU	0	-0.038	-0.015	11.656	0.021	0.021	0.000	0.000	0.000	0.000
10	K	16	ILE	0	-0.041	-0.028	13.978	-0.021	-0.021	0.000	0.000	0.000	0.000
11	K	17	GLU	-1	-0.951	-0.962	16.571	-0.139	-0.139	0.000	0.000	0.000	0.000
12	K	18	LEU	0	-0.011	-0.012	19.078	-0.006	-0.006	0.000	0.000	0.000	0.000
13	K	19	ASP	-1	-0.841	-0.912	21.678	-0.072	-0.072	0.000	0.000	0.000	0.000
14	K	20	GLY	0	-0.016	-0.032	24.775	-0.001	-0.001	0.000	0.000	0.000	0.000
15	K	21	ASP	-1	-0.917	-0.970	27.262	-0.051	-0.051	0.000	0.000	0.000	0.000
16	K	22	VAL	0	0.033	0.021	30.685	0.000	0.000	0.000	0.000	0.000	0.000
17	K	23	ASN	0	-0.007	-0.007	33.111	0.001	0.001	0.000	0.000	0.000	0.000
18	K	24	GLY	0	-0.012	-0.002	35.461	0.001	0.001	0.000	0.000	0.000	0.000
19	K	25	HIS	0	-0.020	0.000	35.312	-0.002	-0.002	0.000	0.000	0.000	0.000
20	K	26	LYS	1	0.887	0.954	31.742	0.049	0.049	0.000	0.000	0.000	0.000
21	K	27	PHE	0	-0.012	-0.024	30.667	0.003	0.003	0.000	0.000	0.000	0.000
22	K	28	PHE	0	-0.034	0.010	25.996	0.002	0.002	0.000	0.000	0.000	0.000
23	K	29	VAL	0	-0.014	0.003	21.820	0.005	0.005	0.000	0.000	0.000	0.000
24	K	37	ALA	0	0.067	0.041	7.709	-0.036	-0.036	0.000	0.000	0.000	0.000
25	K	38	THR	0	-0.022	-0.007	8.399	0.006	0.006	0.000	0.000	0.000	0.000
26	K	39	ILE	0	-0.033	-0.018	10.448	-0.081	-0.081	0.000	0.000	0.000	0.000
27	K	40	GLY	0	0.045	0.029	12.264	-0.089	-0.089	0.000	0.000	0.000	0.000
28	K	41	LYS	1	0.861	0.952	13.194	-0.421	-0.421	0.000	0.000	0.000	0.000
29	K	42	LEU	0	0.034	0.010	12.117	0.025	0.025	0.000	0.000	0.000	0.000
30	K	43	SER	0	-0.034	-0.012	15.167	-0.016	-0.016	0.000	0.000	0.000	0.000
31	K	44	LEU	0	0.026	0.011	14.943	-0.018	-0.018	0.000	0.000	0.000	0.000
32	K	45	LYS	1	0.953	0.976	18.574	-0.027	-0.027	0.000	0.000	0.000	0.000
33	K	46	PHE	0	0.049	0.028	18.365	-0.012	-0.012	0.000	0.000	0.000	0.000
34	K	47	ILE	0	-0.010	-0.019	23.042	0.006	0.006	0.000	0.000	0.000	0.000
35	K	48	ALA	0	0.064	0.043	25.520	-0.007	-0.007	0.000	0.000	0.000	0.000
36	K	49	THR	0	-0.023	-0.015	26.070	0.004	0.004	0.000	0.000	0.000	0.000
37	K	50	THR	0	0.009	0.006	28.882	0.001	0.001	0.000	0.000	0.000	0.000
38	K	51	GLY	0	-0.027	-0.015	31.765	0.002	0.002	0.000	0.000	0.000	0.000
39	K	52	LYS	1	0.926	0.955	32.374	0.013	0.013	0.000	0.000	0.000	0.000
40	K	53	LEU	0	0.053	0.030	28.137	-0.003	-0.003	0.000	0.000	0.000	0.000
41	K	54	PRO	0	-0.035	0.002	32.181	0.003	0.003	0.000	0.000	0.000	0.000
42	K	55	VAL	0	0.024	0.007	31.063	0.002	0.002	0.000	0.000	0.000	0.000
43	K	56	PRO	0	-0.008	0.013	32.148	0.000	0.000	0.000	0.000	0.000	0.000
44	K	57	TRP	0	0.098	0.044	25.023	-0.001	-0.001	0.000	0.000	0.000	0.000
45	K	58	PRO	0	0.040	0.013	27.000	-0.001	-0.001	0.000	0.000	0.000	0.000
46	K	59	THR	0	-0.080	-0.052	26.797	0.001	0.001	0.000	0.000	0.000	0.000
47	K	60	LEU	0	0.039	0.015	24.704	-0.004	-0.004	0.000	0.000	0.000	0.000
48	K	61	VAL	0	-0.001	0.022	22.092	-0.003	-0.003	0.000	0.000	0.000	0.000
49	K	62	THR	0	-0.032	-0.028	20.976	0.002	0.002	0.000	0.000	0.000	0.000
50	K	63	THR	0	-0.021	-0.018	19.906	0.000	0.000	0.000	0.000	0.000	0.000
51	K	64	LEU	0	-0.002	0.033	18.936	-0.013	-0.013	0.000	0.000	0.000	0.000
52	K	65	ALA	0	0.000	-0.003	16.197	0.004	0.004	0.000	0.000	0.000	0.000
53	K	68	VAL	0	-0.021	-0.025	11.099	-0.029	-0.029	0.000	0.000	0.000	0.000
54	K	69	GLN	0	0.092	0.052	11.443	0.047	0.047	0.000	0.000	0.000	0.000
55	K	70	CYS	0	-0.020	0.020	6.586	0.052	0.052	0.000	0.000	0.000	0.000
56	K	71	PHE	0	-0.042	-0.024	7.237	0.361	0.361	0.000	0.000	0.000	0.000
57	K	72	SER	0	-0.048	-0.033	9.299	0.088	0.088	0.000	0.000	0.000	0.000
58	K	82	ASP	-1	-0.933	-0.987	9.237	1.234	1.234	0.000	0.000	0.000	0.000
59	K	83	PHE	0	0.097	0.031	8.992	0.090	0.090	0.000	0.000	0.000	0.000
60	K	84	PHE	0	-0.010	-0.028	8.230	-0.126	-0.126	0.000	0.000	0.000	0.000
61	K	85	LYS	1	0.811	0.906	4.956	-2.110	-2.110	0.000	0.000	0.000	0.000
62	K	86	SER	-1	-0.857	-0.829	4.045	-0.713	-0.484	0.000	-0.055	-0.174	0.000
63	K	87	ALA	0	-0.029	-0.002	6.261	-0.323	-0.323	0.000	0.000	0.000	0.000
64	K	88	MET	0	-0.117	-0.014	2.264	-0.407	-0.320	1.865	-0.513	-1.439	-0.001
65	K	89	PRO	0	-0.052	-0.055	2.140	-2.445	-1.315	1.781	-0.645	-2.265	-0.003
66	K	90	GLU	-1	-0.922	-0.966	3.779	-0.521	-0.467	0.024	0.007	-0.086	0.000
67	K	91	GLY	0	-0.002	-0.008	6.806	0.205	0.205	0.000	0.000	0.000	0.000
68	K	92	TYR	0	-0.024	-0.041	8.307	0.083	0.083	0.000	0.000	0.000	0.000
69	K	93	VAL	0	-0.001	0.023	11.360	0.010	0.010	0.000	0.000	0.000	0.000
70	K	94	GLN	0	-0.028	-0.021	15.043	0.039	0.039	0.000	0.000	0.000	0.000
71	K	95	GLU	-1	-0.957	-0.984	16.714	-0.099	-0.099	0.000	0.000	0.000	0.000
72	K	96	ARG	1	0.841	0.897	18.833	0.004	0.004	0.000	0.000	0.000	0.000
73	K	97	THR	0	-0.061	-0.017	23.174	-0.007	-0.007	0.000	0.000	0.000	0.000
74	K	98	ILE	0	-0.028	-0.019	24.422	0.006	0.006	0.000	0.000	0.000	0.000
75	K	99	TYR	0	0.029	0.019	28.244	-0.005	-0.005	0.000	0.000	0.000	0.000
76	K	100	PHE	0	0.005	0.014	29.624	0.007	0.007	0.000	0.000	0.000	0.000
77	K	101	LYS	1	0.970	0.985	33.770	-0.018	-0.018	0.000	0.000	0.000	0.000
78	K	102	CYS	0	-0.082	-0.041	36.753	0.001	0.001	0.000	0.000	0.000	0.000
79	K	103	ASP	-1	-0.803	-0.904	36.306	0.001	0.001	0.000	0.000	0.000	0.000
80	K	104	GLY	0	0.065	0.027	35.419	-0.001	-0.001	0.000	0.000	0.000	0.000
81	K	105	THR	0	-0.083	-0.048	30.675	0.003	0.003	0.000	0.000	0.000	0.000
82	K	106	TYR	0	0.020	-0.003	27.130	-0.005	-0.005	0.000	0.000	0.000	0.000
83	K	107	LYS	1	0.925	0.967	26.800	0.034	0.034	0.000	0.000	0.000	0.000
84	K	108	THR	0	0.025	0.004	21.410	0.003	0.003	0.000	0.000	0.000	0.000
85	K	109	ARG	1	0.956	0.977	20.526	0.091	0.091	0.000	0.000	0.000	0.000
86	K	110	ALA	0	0.033	0.025	15.844	0.007	0.007	0.000	0.000	0.000	0.000
87	K	111	GLU	-1	-0.903	-0.934	10.945	-0.276	-0.276	0.000	0.000	0.000	0.000
88	K	119	LEU	0	-0.032	-0.018	6.427	-0.016	-0.016	0.000	0.000	0.000	0.000
89	K	120	VAL	0	0.007	-0.009	7.991	0.116	0.116	0.000	0.000	0.000	0.000
90	K	121	ASN	0	0.026	0.014	11.061	-0.046	-0.046	0.000	0.000	0.000	0.000
91	K	122	ARG	1	0.969	0.997	13.702	0.234	0.234	0.000	0.000	0.000	0.000
92	K	123	ILE	0	-0.021	-0.022	16.663	0.000	0.000	0.000	0.000	0.000	0.000
93	K	124	GLU	-1	-0.911	-0.942	19.535	-0.106	-0.106	0.000	0.000	0.000	0.000
94	K	125	LEU	0	-0.019	-0.023	23.009	0.006	0.006	0.000	0.000	0.000	0.000
95	K	126	LYS	1	0.942	0.976	25.770	0.068	0.068	0.000	0.000	0.000	0.000
96	K	127	GLY	0	0.007	-0.007	29.207	0.003	0.003	0.000	0.000	0.000	0.000
97	K	128	ILE	0	-0.039	-0.033	31.946	-0.002	-0.002	0.000	0.000	0.000	0.000
98	K	129	ASP	-1	-0.915	-0.963	35.266	-0.016	-0.016	0.000	0.000	0.000	0.000
99	K	130	PHE	0	-0.030	0.005	32.059	0.002	0.002	0.000	0.000	0.000	0.000
100	K	131	LYS	1	0.886	0.945	38.066	-0.002	-0.002	0.000	0.000	0.000	0.000
101	K	132	GLU	-1	-0.886	-0.970	40.717	-0.008	-0.008	0.000	0.000	0.000	0.000
102	K	133	ASP	-1	-0.966	-0.969	42.302	0.004	0.004	0.000	0.000	0.000	0.000
103	K	134	GLY	0	0.017	0.027	40.972	0.002	0.002	0.000	0.000	0.000	0.000
104	K	135	ASN	0	-0.002	-0.024	37.856	0.001	0.001	0.000	0.000	0.000	0.000
105	K	136	ILE	0	-0.001	0.000	33.660	0.002	0.002	0.000	0.000	0.000	0.000
106	K	137	LEU	0	-0.002	-0.019	36.194	0.000	0.000	0.000	0.000	0.000	0.000
107	K	138	GLY	0	0.029	0.032	38.067	-0.001	-0.001	0.000	0.000	0.000	0.000
108	K	139	HIS	0	-0.122	-0.061	33.496	0.004	0.004	0.000	0.000	0.000	0.000
109	K	140	LYS	1	0.982	1.010	37.714	-0.013	-0.013	0.000	0.000	0.000	0.000
110	K	141	LEU	0	-0.042	-0.019	32.836	0.003	0.003	0.000	0.000	0.000	0.000
111	K	142	GLU	-1	-0.871	-0.941	34.759	0.040	0.040	0.000	0.000	0.000	0.000
112	K	143	TYR	0	-0.033	-0.017	28.539	0.000	0.000	0.000	0.000	0.000	0.000
113	K	144	ASN	0	-0.012	-0.010	29.890	0.007	0.007	0.000	0.000	0.000	0.000
114	K	145	PHE	0	0.009	-0.017	23.486	-0.005	-0.005	0.000	0.000	0.000	0.000
115	K	146	ASN	0	0.001	0.016	27.901	0.004	0.004	0.000	0.000	0.000	0.000
116	K	147	SER	0	-0.054	-0.031	24.119	0.006	0.006	0.000	0.000	0.000	0.000
117	K	148	HIS	0	0.017	-0.005	24.074	-0.019	-0.019	0.000	0.000	0.000	0.000
118	K	149	LYS	1	0.941	0.978	22.799	-0.114	-0.114	0.000	0.000	0.000	0.000
119	K	150	VAL	0	-0.013	0.001	19.150	-0.017	-0.017	0.000	0.000	0.000	0.000
120	K	151	TYR	0	-0.034	-0.029	20.799	0.023	0.023	0.000	0.000	0.000	0.000
121	K	152	ILE	0	0.027	0.006	16.094	-0.017	-0.017	0.000	0.000	0.000	0.000
122	K	153	THR	0	-0.007	0.002	20.179	0.004	0.004	0.000	0.000	0.000	0.000
123	K	154	ALA	0	0.062	0.028	18.877	-0.012	-0.012	0.000	0.000	0.000	0.000
124	K	155	ASP	-1	-0.897	-0.918	19.005	-0.054	-0.054	0.000	0.000	0.000	0.000
125	K	156	LYS	1	0.970	0.954	19.666	0.011	0.011	0.000	0.000	0.000	0.000
126	K	157	GLN	0	-0.040	-0.018	20.542	-0.020	-0.020	0.000	0.000	0.000	0.000
127	K	158	ASN	0	-0.042	-0.032	19.700	-0.015	-0.015	0.000	0.000	0.000	0.000
128	K	159	ASN	0	-0.026	-0.025	14.139	0.007	0.007	0.000	0.000	0.000	0.000
129	K	160	GLY	0	0.085	0.031	14.939	-0.038	-0.038	0.000	0.000	0.000	0.000
130	K	161	ILE	0	-0.074	-0.033	14.602	0.037	0.037	0.000	0.000	0.000	0.000
131	K	162	LYS	1	0.967	0.993	17.250	-0.002	-0.002	0.000	0.000	0.000	0.000
132	K	163	ALA	0	-0.008	-0.011	18.971	0.020	0.020	0.000	0.000	0.000	0.000
133	K	164	ASN	0	0.000	-0.007	21.057	-0.019	-0.019	0.000	0.000	0.000	0.000
134	K	165	PHE	0	-0.020	-0.009	21.580	0.016	0.016	0.000	0.000	0.000	0.000
135	K	166	THR	0	0.011	0.008	25.819	-0.008	-0.008	0.000	0.000	0.000	0.000
136	K	167	ILE	0	-0.042	-0.004	24.494	0.008	0.008	0.000	0.000	0.000	0.000
137	K	168	ARG	1	0.905	0.939	28.500	-0.063	-0.063	0.000	0.000	0.000	0.000
138	K	169	HIS	0	0.020	0.021	27.687	0.008	0.008	0.000	0.000	0.000	0.000
139	K	170	ASN	0	0.022	0.004	32.158	-0.002	-0.002	0.000	0.000	0.000	0.000
140	K	171	VAL	0	-0.027	-0.010	34.881	-0.002	-0.002	0.000	0.000	0.000	0.000
141	K	172	GLU	-1	-0.886	-0.949	37.683	0.021	0.021	0.000	0.000	0.000	0.000
142	K	173	ASP	-1	-0.942	-0.963	40.143	0.018	0.018	0.000	0.000	0.000	0.000
143	K	174	GLY	0	-0.048	-0.015	41.315	0.000	0.000	0.000	0.000	0.000	0.000
144	K	175	SER	0	-0.069	-0.023	41.156	0.002	0.002	0.000	0.000	0.000	0.000
145	K	176	VAL	0	0.028	-0.014	35.046	0.002	0.002	0.000	0.000	0.000	0.000
146	K	177	GLN	0	-0.058	-0.035	34.185	-0.004	-0.004	0.000	0.000	0.000	0.000
147	K	178	LEU	0	-0.033	-0.028	33.062	0.003	0.003	0.000	0.000	0.000	0.000
148	K	179	ALA	0	0.056	0.032	29.217	-0.006	-0.006	0.000	0.000	0.000	0.000
149	K	180	ASP	-1	-0.917	-0.934	29.014	0.031	0.031	0.000	0.000	0.000	0.000
150	K	181	HIS	0	-0.014	-0.025	23.461	-0.009	-0.009	0.000	0.000	0.000	0.000
151	K	182	TYR	0	-0.026	-0.003	24.867	0.006	0.006	0.000	0.000	0.000	0.000
152	K	183	GLN	0	-0.033	-0.038	16.575	0.002	0.002	0.000	0.000	0.000	0.000
153	K	184	GLN	0	0.005	-0.003	19.436	0.014	0.014	0.000	0.000	0.000	0.000
154	K	185	ASN	0	0.007	-0.004	13.270	0.020	0.020	0.000	0.000	0.000	0.000
155	K	186	THR	0	0.052	0.038	15.539	0.023	0.023	0.000	0.000	0.000	0.000
156	K	187	PRO	0	0.025	0.028	11.885	-0.009	-0.009	0.000	0.000	0.000	0.000
157	K	188	ILE	0	-0.028	-0.011	11.248	0.050	0.050	0.000	0.000	0.000	0.000
158	K	189	GLY	0	-0.009	-0.001	11.130	0.036	0.036	0.000	0.000	0.000	0.000
159	K	190	ASP	-1	-0.935	-0.970	11.864	-0.330	-0.330	0.000	0.000	0.000	0.000
160	K	191	GLY	0	0.056	0.035	8.816	-0.064	-0.064	0.000	0.000	0.000	0.000
161	K	192	PRO	0	-0.132	-0.086	9.446	0.087	0.087	0.000	0.000	0.000	0.000
162	K	193	VAL	0	0.174	0.099	8.870	-0.100	-0.100	0.000	0.000	0.000	0.000
163	K	194	ASP	-1	-0.847	-0.903	10.105	-0.056	-0.056	0.000	0.000	0.000	0.000
164	K	195	LEU	0	-0.079	-0.118	12.385	-0.009	-0.009	0.000	0.000	0.000	0.000
165	K	196	PRO	0	-0.138	-0.050	15.057	0.019	0.019	0.000	0.000	0.000	0.000
166	K	197	ASP	-1	-0.882	-0.927	17.591	0.081	0.081	0.000	0.000	0.000	0.000
167	K	198	ASP	-1	-0.896	-0.966	20.376	0.087	0.087	0.000	0.000	0.000	0.000
168	K	199	HIS	0	-0.059	-0.028	19.539	0.013	0.013	0.000	0.000	0.000	0.000
169	K	200	TYR	0	-0.120	-0.113	20.328	-0.017	-0.017	0.000	0.000	0.000	0.000
170	K	201	LEU	0	0.147	0.188	16.044	0.030	0.030	0.000	0.000	0.000	0.000
171	K	202	SER	0	-0.099	-0.090	19.306	-0.045	-0.045	0.000	0.000	0.000	0.000
172	K	203	THR	0	-0.001	0.000	19.255	0.030	0.030	0.000	0.000	0.000	0.000
173	K	204	GLN	0	0.014	0.010	20.399	-0.036	-0.036	0.000	0.000	0.000	0.000
174	K	205	THR	0	0.009	-0.005	20.761	0.013	0.013	0.000	0.000	0.000	0.000
175	K	206	ILE	0	0.027	0.015	22.767	-0.004	-0.004	0.000	0.000	0.000	0.000
176	K	207	LEU	0	0.017	0.028	24.591	-0.003	-0.003	0.000	0.000	0.000	0.000
177	K	222	GLU	-1	-0.950	-0.996	18.565	0.096	0.096	0.000	0.000	0.000	0.000
178	K	223	TYR	0	-0.042	-0.025	17.247	0.038	0.038	0.000	0.000	0.000	0.000
179	K	224	VAL	0	-0.036	-0.012	15.447	-0.033	-0.033	0.000	0.000	0.000	0.000
180	K	225	THR	0	0.017	0.007	14.813	0.066	0.066	0.000	0.000	0.000	0.000
181	K	226	ALA	0	0.082	0.027	15.484	-0.056	-0.056	0.000	0.000	0.000	0.000
182	K	227	ALA	0	-0.008	-0.015	17.068	0.022	0.022	0.000	0.000	0.000	0.000
183	K	228	GLY	0	0.028	0.025	20.107	-0.024	-0.024	0.000	0.000	0.000	0.000

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