FMO DATABASE

FMODB ID: V5KL1

Calculation Name: 4KGO-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KGO

Chain ID: B

ChEMBL ID:

UniProt ID: Q9NP55

Base Structure: X-ray

Registration Date: 2023-06-22

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2046998.401615
FMO2-HF: Nuclear repulsion	1970446.788797
FMO2-HF: Total energy	-76551.612818
FMO2-MP2: Total energy	-76777.22695

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(B:34:LEU)

Summations of interaction energy for fragment #1(B:34: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.
0.286	2.433	-0.034	-1.094	-1.02	0

Interaction energy analysis for fragmet #1(B:34: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 : -0.022

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].
3	B	36	VAL	0	0.006	0.013	3.805	0.249	2.396	-0.034	-1.094	-1.020
4	B	37	ASN	0	0.023	-0.002	6.775	-0.367	-0.367	0.000	0.000	0.000
5	B	38	PRO	0	-0.014	0.011	10.038	0.100	0.100	0.000	0.000	0.000
6	B	39	ALA	0	0.025	0.002	13.028	-0.093	-0.093	0.000	0.000	0.000
7	B	40	LEU	0	0.043	0.005	13.868	0.100	0.100	0.000	0.000	0.000
8	B	41	PRO	0	0.605	0.683	14.275	-0.007	-0.007	0.000	0.000	0.000
9	B	42	LEU	0	-0.375	-0.387	16.071	-0.030	-0.030	0.000	0.000	0.000
10	B	43	SER	0	-0.306	-0.295	19.402	-0.039	-0.039	0.000	0.000	0.000
11	B	44	PRO	0	-0.022	-0.010	21.537	0.002	0.002	0.000	0.000	0.000
12	B	45	THR	0	0.016	-0.011	15.959	0.029	0.029	0.000	0.000	0.000
13	B	46	GLY	0	0.016	0.018	16.661	-0.034	-0.034	0.000	0.000	0.000
14	B	47	LEU	0	0.056	0.030	17.649	-0.003	-0.003	0.000	0.000	0.000
15	B	48	ALA	0	0.030	0.008	15.758	-0.004	-0.004	0.000	0.000	0.000
16	B	49	GLY	0	0.022	0.010	16.778	-0.004	-0.004	0.000	0.000	0.000
17	B	50	SER	0	0.003	-0.011	17.677	-0.003	-0.003	0.000	0.000	0.000
18	B	51	LEU	0	-0.010	0.004	20.718	-0.016	-0.016	0.000	0.000	0.000
19	B	52	THR	0	0.048	0.021	18.306	-0.015	-0.015	0.000	0.000	0.000
20	B	53	ASN	0	0.033	0.013	19.540	-0.010	-0.010	0.000	0.000	0.000
21	B	54	ALA	0	0.021	0.025	22.540	-0.012	-0.012	0.000	0.000	0.000
22	B	55	LEU	0	0.018	-0.003	24.015	-0.013	-0.013	0.000	0.000	0.000
23	B	56	SER	0	-0.049	-0.022	22.998	-0.015	-0.015	0.000	0.000	0.000
24	B	57	ASN	0	-0.020	-0.032	25.041	-0.012	-0.012	0.000	0.000	0.000
25	B	58	GLY	0	0.014	0.033	27.735	-0.010	-0.010	0.000	0.000	0.000
26	B	59	LEU	0	0.016	0.006	26.969	-0.010	-0.010	0.000	0.000	0.000
27	B	60	LEU	0	0.015	0.018	26.792	-0.010	-0.010	0.000	0.000	0.000
28	B	61	SER	0	-0.089	-0.049	30.840	-0.008	-0.008	0.000	0.000	0.000
29	B	62	GLY	0	-0.008	0.010	33.103	-0.005	-0.005	0.000	0.000	0.000
30	B	63	GLY	0	-0.004	-0.004	34.618	-0.005	-0.005	0.000	0.000	0.000
31	B	64	LEU	0	0.033	-0.021	29.944	-0.005	-0.005	0.000	0.000	0.000
32	B	65	LEU	0	-0.019	-0.019	29.935	-0.004	-0.004	0.000	0.000	0.000
33	B	66	GLY	0	0.019	0.025	33.556	-0.003	-0.003	0.000	0.000	0.000
34	B	67	ILE	0	0.002	0.000	36.125	-0.005	-0.005	0.000	0.000	0.000
35	B	68	MET	0	-0.038	-0.021	32.307	-0.005	-0.005	0.000	0.000	0.000
36	B	69	GLU	-1	-0.893	-0.956	35.778	0.070	0.070	0.000	0.000	0.000
37	B	70	ASN	0	-0.078	-0.042	38.130	-0.006	-0.006	0.000	0.000	0.000
38	B	71	LEU	0	-0.007	0.011	36.192	-0.003	-0.003	0.000	0.000	0.000
39	B	72	PRO	0	0.024	0.023	40.770	-0.001	-0.001	0.000	0.000	0.000
40	B	73	LEU	0	0.030	-0.008	39.145	-0.003	-0.003	0.000	0.000	0.000
41	B	74	LEU	0	0.022	0.007	43.573	-0.003	-0.003	0.000	0.000	0.000
42	B	75	ASP	-1	-0.832	-0.916	46.776	0.027	0.027	0.000	0.000	0.000
43	B	76	ILE	0	-0.033	-0.002	43.763	-0.002	-0.002	0.000	0.000	0.000
44	B	77	LEU	0	-0.062	-0.004	47.262	-0.002	-0.002	0.000	0.000	0.000
45	B	78	LYS	1	0.793	0.886	49.964	-0.029	-0.029	0.000	0.000	0.000
46	B	92	LEU	0	0.048	0.015	64.375	0.000	0.000	0.000	0.000	0.000
47	B	93	GLY	0	0.041	0.020	63.439	0.001	0.001	0.000	0.000	0.000
48	B	94	LYS	1	0.935	0.948	61.729	-0.006	-0.006	0.000	0.000	0.000
49	B	95	VAL	0	-0.005	0.001	60.339	0.000	0.000	0.000	0.000	0.000
50	B	96	THR	0	-0.021	-0.001	59.047	0.001	0.001	0.000	0.000	0.000
51	B	97	SER	0	-0.047	-0.022	56.949	0.001	0.001	0.000	0.000	0.000
52	B	98	VAL	0	0.028	0.015	51.996	0.000	0.000	0.000	0.000	0.000
53	B	99	ILE	0	-0.018	-0.012	51.309	0.000	0.000	0.000	0.000	0.000
54	B	100	PRO	0	0.000	0.023	47.726	-0.001	-0.001	0.000	0.000	0.000
55	B	101	GLY	0	0.024	0.004	50.412	0.001	0.001	0.000	0.000	0.000
56	B	102	LEU	0	0.030	0.008	45.973	0.000	0.000	0.000	0.000	0.000
57	B	103	ASN	0	0.020	-0.010	49.287	0.002	0.002	0.000	0.000	0.000
58	B	104	ASN	0	-0.034	-0.015	50.912	0.000	0.000	0.000	0.000	0.000
59	B	105	VAL	0	-0.041	-0.012	46.359	0.001	0.001	0.000	0.000	0.000
60	B	106	ILE	0	-0.034	-0.010	49.412	0.000	0.000	0.000	0.000	0.000
61	B	107	ASP	-1	-0.860	-0.965	47.745	0.035	0.035	0.000	0.000	0.000
62	B	108	ILE	0	-0.029	-0.009	42.251	0.000	0.000	0.000	0.000	0.000
63	B	109	LYS	1	0.861	0.940	42.820	-0.036	-0.036	0.000	0.000	0.000
64	B	110	VAL	0	0.006	-0.001	37.250	0.000	0.000	0.000	0.000	0.000
65	B	111	THR	0	0.003	0.001	36.579	0.000	0.000	0.000	0.000	0.000
66	B	112	ASP	-1	-0.896	-0.934	31.746	0.095	0.095	0.000	0.000	0.000
67	B	113	PRO	0	0.026	0.039	32.159	0.003	0.003	0.000	0.000	0.000
68	B	114	GLN	0	-0.019	-0.030	26.270	0.005	0.005	0.000	0.000	0.000
69	B	115	LEU	0	-0.002	-0.003	24.704	-0.009	-0.009	0.000	0.000	0.000
70	B	116	LEU	0	-0.083	-0.032	21.453	0.014	0.014	0.000	0.000	0.000
71	B	117	GLU	-1	-0.886	-0.954	17.630	0.334	0.334	0.000	0.000	0.000
72	B	118	LEU	0	-0.009	0.009	19.468	-0.016	-0.016	0.000	0.000	0.000
73	B	119	GLY	0	0.017	0.021	17.167	0.038	0.038	0.000	0.000	0.000
74	B	120	LEU	0	-0.019	-0.022	16.614	-0.024	-0.024	0.000	0.000	0.000
75	B	121	VAL	0	-0.008	-0.002	15.727	0.001	0.001	0.000	0.000	0.000
76	B	122	GLN	0	0.041	0.026	16.576	0.011	0.011	0.000	0.000	0.000
77	B	123	SER	0	-0.064	-0.044	17.722	-0.023	-0.023	0.000	0.000	0.000
78	B	124	PRO	0	0.025	0.010	17.466	0.004	0.004	0.000	0.000	0.000
79	B	125	ASP	-1	-0.766	-0.849	18.362	-0.026	-0.026	0.000	0.000	0.000
80	B	126	GLY	0	0.034	0.017	19.889	0.004	0.004	0.000	0.000	0.000
81	B	127	HIS	1	0.839	0.900	20.541	0.015	0.015	0.000	0.000	0.000
82	B	128	ARG	1	0.908	0.963	22.927	0.020	0.020	0.000	0.000	0.000
83	B	129	LEU	0	0.023	0.016	19.852	-0.001	-0.001	0.000	0.000	0.000
84	B	130	TYR	0	-0.020	-0.016	21.231	-0.005	-0.005	0.000	0.000	0.000
85	B	131	VAL	0	-0.006	0.003	20.842	0.013	0.013	0.000	0.000	0.000
86	B	132	THR	0	-0.002	-0.001	20.418	-0.015	-0.015	0.000	0.000	0.000
87	B	133	ILE	0	0.005	-0.012	22.010	0.022	0.022	0.000	0.000	0.000
88	B	134	PRO	0	0.014	0.029	21.075	-0.016	-0.016	0.000	0.000	0.000
89	B	135	LEU	0	0.027	0.002	24.230	0.011	0.011	0.000	0.000	0.000
90	B	136	GLY	0	-0.018	-0.024	27.291	-0.002	-0.002	0.000	0.000	0.000
91	B	137	ILE	0	0.021	0.011	29.151	0.001	0.001	0.000	0.000	0.000
92	B	138	LYS	1	0.832	0.924	30.347	-0.090	-0.090	0.000	0.000	0.000
93	B	139	LEU	0	0.025	0.003	34.722	-0.002	-0.002	0.000	0.000	0.000
94	B	140	GLN	0	0.025	0.027	38.156	-0.003	-0.003	0.000	0.000	0.000
95	B	141	VAL	0	0.004	0.005	41.304	-0.001	-0.001	0.000	0.000	0.000
96	B	142	ASN	0	-0.013	-0.011	44.099	0.001	0.001	0.000	0.000	0.000
97	B	143	THR	0	0.033	0.015	47.668	-0.002	-0.002	0.000	0.000	0.000
98	B	144	PRO	0	0.012	0.008	50.165	0.001	0.001	0.000	0.000	0.000
99	B	145	LEU	0	-0.002	-0.002	51.747	-0.001	-0.001	0.000	0.000	0.000
100	B	146	VAL	0	-0.019	0.035	51.871	0.001	0.001	0.000	0.000	0.000
101	B	147	GLY	0	0.046	-0.015	51.435	-0.001	-0.001	0.000	0.000	0.000
102	B	148	ALA	0	0.021	-0.006	47.538	0.000	0.000	0.000	0.000	0.000
103	B	149	SER	0	-0.010	0.015	47.237	0.001	0.001	0.000	0.000	0.000
104	B	150	LEU	0	-0.034	-0.034	43.498	0.001	0.001	0.000	0.000	0.000
105	B	151	LEU	0	-0.010	0.008	41.961	-0.001	-0.001	0.000	0.000	0.000
106	B	152	ARG	1	0.872	0.907	36.670	-0.046	-0.046	0.000	0.000	0.000
107	B	153	LEU	0	0.001	0.000	36.126	-0.002	-0.002	0.000	0.000	0.000
108	B	154	ALA	0	-0.012	-0.010	30.879	0.005	0.005	0.000	0.000	0.000
109	B	155	VAL	0	-0.009	-0.006	31.858	-0.004	-0.004	0.000	0.000	0.000
110	B	156	LYS	1	0.894	0.952	24.108	-0.098	-0.098	0.000	0.000	0.000
111	B	157	MET	0	-0.011	0.005	28.014	-0.011	-0.011	0.000	0.000	0.000
112	B	158	ASP	-1	-0.833	-0.923	22.714	0.097	0.097	0.000	0.000	0.000
113	B	159	ILE	0	-0.018	-0.007	26.230	-0.011	-0.011	0.000	0.000	0.000
114	B	160	THR	0	-0.027	-0.006	23.578	0.009	0.009	0.000	0.000	0.000
115	B	161	ALA	0	0.017	0.011	25.786	-0.009	-0.009	0.000	0.000	0.000
116	B	162	GLU	-1	-0.853	-0.917	25.856	0.024	0.024	0.000	0.000	0.000
117	B	163	ILE	0	-0.023	-0.021	23.836	0.002	0.002	0.000	0.000	0.000
118	B	164	LEU	0	-0.009	0.002	26.505	-0.003	-0.003	0.000	0.000	0.000
119	B	165	ALA	0	0.024	0.005	28.282	0.006	0.006	0.000	0.000	0.000
120	B	166	VAL	0	-0.016	0.010	30.184	-0.005	-0.005	0.000	0.000	0.000
121	B	167	ARG	1	0.912	0.937	33.916	-0.017	-0.017	0.000	0.000	0.000
122	B	168	ASP	-1	-0.732	-0.836	36.800	0.032	0.032	0.000	0.000	0.000
123	B	169	LYS	1	0.946	0.957	40.240	-0.023	-0.023	0.000	0.000	0.000
124	B	170	GLN	0	-0.082	-0.048	42.315	-0.001	-0.001	0.000	0.000	0.000
125	B	171	GLU	-1	-0.878	-0.916	39.781	0.021	0.021	0.000	0.000	0.000
126	B	172	ARG	1	0.861	0.931	37.864	-0.037	-0.037	0.000	0.000	0.000
127	B	173	ILE	0	-0.015	-0.031	31.841	-0.002	-0.002	0.000	0.000	0.000
128	B	174	HIS	0	-0.058	-0.030	33.566	0.006	0.006	0.000	0.000	0.000
129	B	175	LEU	0	0.018	0.005	26.718	-0.002	-0.002	0.000	0.000	0.000
130	B	176	VAL	0	-0.058	-0.032	30.752	0.001	0.001	0.000	0.000	0.000
131	B	177	LEU	0	0.022	0.005	29.349	-0.001	-0.001	0.000	0.000	0.000
132	B	178	GLY	0	-0.008	0.002	30.412	-0.004	-0.004	0.000	0.000	0.000
133	B	179	ASP	-1	-0.891	-0.945	30.371	0.015	0.015	0.000	0.000	0.000
134	B	180	CYS	0	-0.131	-0.074	29.991	0.008	0.008	0.000	0.000	0.000
135	B	181	THR	0	0.019	0.014	30.062	-0.004	-0.004	0.000	0.000	0.000
136	B	182	HIS	0	0.047	0.018	29.559	0.010	0.010	0.000	0.000	0.000
137	B	183	SER	0	-0.027	-0.004	24.587	-0.012	-0.012	0.000	0.000	0.000
138	B	184	PRO	0	0.075	0.035	27.471	0.001	0.001	0.000	0.000	0.000
139	B	185	GLY	0	-0.026	-0.008	27.293	0.001	0.001	0.000	0.000	0.000
140	B	186	SER	0	-0.053	-0.038	25.758	0.002	0.002	0.000	0.000	0.000
141	B	187	LEU	0	-0.023	-0.004	26.718	0.008	0.008	0.000	0.000	0.000
142	B	188	GLN	0	-0.021	-0.010	24.552	-0.001	-0.001	0.000	0.000	0.000
143	B	189	ILE	0	-0.001	0.000	29.804	0.007	0.007	0.000	0.000	0.000
144	B	190	SER	0	-0.015	-0.007	30.158	-0.004	-0.004	0.000	0.000	0.000
145	B	191	LEU	0	-0.022	-0.011	32.610	0.002	0.002	0.000	0.000	0.000
146	B	192	LEU	0	-0.007	-0.016	31.857	0.002	0.002	0.000	0.000	0.000
147	B	193	ASP	-1	-0.786	-0.849	34.695	0.042	0.042	0.000	0.000	0.000
148	B	194	GLY	0	0.022	-0.010	37.855	-0.002	-0.002	0.000	0.000	0.000
149	B	195	LEU	0	-0.060	-0.042	38.813	-0.001	-0.001	0.000	0.000	0.000
150	B	196	GLY	0	0.076	0.040	41.218	-0.003	-0.003	0.000	0.000	0.000
151	B	197	PRO	0	-0.036	-0.026	42.612	-0.002	-0.002	0.000	0.000	0.000
152	B	198	LEU	0	0.025	0.030	45.755	-0.001	-0.001	0.000	0.000	0.000
153	B	199	PRO	0	0.011	0.013	47.181	-0.002	-0.002	0.000	0.000	0.000
154	B	200	ILE	0	0.016	0.011	43.333	0.000	0.000	0.000	0.000	0.000
155	B	201	GLN	0	0.015	0.005	42.366	0.002	0.002	0.000	0.000	0.000
156	B	202	GLY	0	0.026	0.028	44.155	-0.001	-0.001	0.000	0.000	0.000
157	B	203	LEU	0	-0.002	0.000	45.604	0.000	0.000	0.000	0.000	0.000
158	B	204	LEU	0	0.007	-0.009	38.502	0.001	0.001	0.000	0.000	0.000
159	B	205	ASP	-1	-0.938	-0.963	41.307	0.005	0.005	0.000	0.000	0.000
160	B	206	SER	0	0.004	0.012	42.639	-0.001	-0.001	0.000	0.000	0.000
161	B	207	LEU	0	-0.040	-0.038	41.506	0.001	0.001	0.000	0.000	0.000
162	B	208	THR	0	-0.016	-0.021	37.394	0.001	0.001	0.000	0.000	0.000
163	B	209	GLY	0	0.044	0.036	38.620	0.000	0.000	0.000	0.000	0.000
164	B	210	ILE	0	-0.028	-0.025	40.648	0.000	0.000	0.000	0.000	0.000
165	B	211	LEU	0	0.011	0.001	37.284	0.001	0.001	0.000	0.000	0.000
166	B	212	ASN	0	-0.007	-0.013	34.842	0.004	0.004	0.000	0.000	0.000
167	B	213	LYS	1	0.917	0.960	36.842	-0.009	-0.009	0.000	0.000	0.000
168	B	214	VAL	0	-0.018	0.006	39.515	0.000	0.000	0.000	0.000	0.000
169	B	215	LEU	0	0.023	0.007	35.222	0.002	0.002	0.000	0.000	0.000
170	B	216	PRO	0	0.011	0.020	33.777	0.004	0.004	0.000	0.000	0.000
171	B	217	GLU	-1	-0.829	-0.928	35.027	0.025	0.025	0.000	0.000	0.000
172	B	218	LEU	0	-0.050	-0.016	37.899	0.001	0.001	0.000	0.000	0.000
173	B	219	VAL	0	0.010	-0.008	32.248	0.003	0.003	0.000	0.000	0.000
174	B	220	GLN	0	0.019	0.008	33.550	0.004	0.004	0.000	0.000	0.000
175	B	221	GLY	0	-0.005	-0.007	34.515	0.001	0.001	0.000	0.000	0.000
176	B	222	ASN	0	-0.030	-0.023	36.848	-0.002	-0.002	0.000	0.000	0.000
177	B	223	VAL	0	-0.029	-0.016	30.537	0.004	0.004	0.000	0.000	0.000
178	B	225	PRO	0	0.025	0.007	33.931	0.002	0.002	0.000	0.000	0.000
179	B	226	LEU	0	0.034	0.033	33.170	0.002	0.002	0.000	0.000	0.000
180	B	227	VAL	0	0.030	0.005	28.308	0.003	0.003	0.000	0.000	0.000
181	B	228	ASN	0	-0.033	-0.024	31.397	0.001	0.001	0.000	0.000	0.000
182	B	229	GLU	-1	-0.887	-0.925	33.514	0.052	0.052	0.000	0.000	0.000
183	B	230	VAL	0	-0.020	-0.005	29.532	0.002	0.002	0.000	0.000	0.000
184	B	231	LEU	0	-0.032	-0.016	27.211	0.004	0.004	0.000	0.000	0.000
185	B	232	ARG	1	0.869	0.927	30.795	-0.050	-0.050	0.000	0.000	0.000
186	B	233	GLY	0	-0.024	-0.005	33.274	-0.004	-0.004	0.000	0.000	0.000
187	B	234	LEU	0	-0.052	-0.010	27.311	0.007	0.007	0.000	0.000	0.000
188	B	235	ASP	-1	-0.868	-0.939	28.813	0.097	0.097	0.000	0.000	0.000
189	B	236	ILE	0	0.041	0.008	29.936	-0.001	-0.001	0.000	0.000	0.000
190	B	237	THR	0	-0.008	-0.008	27.683	-0.006	-0.006	0.000	0.000	0.000
191	B	238	LEU	0	-0.016	0.002	23.757	0.002	0.002	0.000	0.000	0.000
192	B	239	VAL	0	0.018	0.004	25.892	0.000	0.000	0.000	0.000	0.000
193	B	240	HIS	0	-0.026	-0.009	27.583	-0.007	-0.007	0.000	0.000	0.000
194	B	241	ASP	-1	-0.855	-0.941	24.026	0.091	0.091	0.000	0.000	0.000
195	B	242	ILE	0	-0.030	-0.011	22.095	-0.003	-0.003	0.000	0.000	0.000
196	B	243	VAL	0	0.024	0.007	24.053	-0.009	-0.009	0.000	0.000	0.000
197	B	244	ASN	0	0.013	0.002	25.851	-0.014	-0.014	0.000	0.000	0.000
198	B	245	MET	0	-0.002	0.018	20.370	-0.013	-0.013	0.000	0.000	0.000
199	B	246	LEU	0	-0.004	0.015	21.829	-0.011	-0.011	0.000	0.000	0.000
200	B	247	ILE	0	-0.047	-0.026	24.011	-0.011	-0.011	0.000	0.000	0.000
201	B	248	HIS	1	0.811	0.885	24.017	-0.036	-0.036	0.000	0.000	0.000
202	B	249	GLY	0	-0.051	0.001	22.119	-0.007	-0.007	0.000	0.000	0.000
203	B	250	LEU	0	-0.005	-0.009	18.828	-0.010	-0.010	0.000	0.000	0.000
204	B	251	GLN	0	-0.027	-0.031	14.241	0.018	0.018	0.000	0.000	0.000
205	B	252	PHE	0	0.027	0.003	15.196	0.013	0.013	0.000	0.000	0.000
206	B	253	VAL	0	-0.031	-0.006	14.046	0.045	0.045	0.000	0.000	0.000
207	B	254	ILE	0	-0.009	-0.004	8.007	-0.050	-0.050	0.000	0.000	0.000
208	B	255	LYS	1	0.892	0.950	7.666	0.002	0.002	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:34:LEU)