FMO DATABASE

FMODB ID: LNQG9

Calculation Name: 1XB4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XB4

Chain ID: A

ChEMBL ID:

UniProt ID: P47142

Base Structure: X-ray

Registration Date: 2023-09-22

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2102978.967511
FMO2-HF: Nuclear repulsion	2026230.635177
FMO2-HF: Total energy	-76748.332334
FMO2-MP2: Total energy	-76970.178602

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1:MET)

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.
-5.386	-2.33	-0.029	-1.548	-1.479	-0.002

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.018

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	A	3	ALA	0	0.009	0.012	3.851	-2.843	-0.106	-0.035	-1.456	-1.246	-0.002
4	A	4	LEU	0	0.027	0.027	6.328	-0.006	-0.006	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.001	-0.003	9.303	-0.126	-0.126	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.066	0.024	11.335	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.011	-0.004	13.983	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.013	0.006	13.881	0.003	0.003	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.064	0.022	15.876	0.002	0.002	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.029	0.014	18.162	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.093	0.038	20.786	0.008	0.008	0.000	0.000	0.000	0.000
12	A	12	PRO	0	-0.056	-0.023	23.825	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.032	-0.012	18.529	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.016	-0.045	18.069	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.054	0.011	24.062	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.855	0.907	27.005	-0.096	-0.096	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.032	0.005	27.609	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.029	0.006	30.058	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.078	-0.007	32.025	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.029	0.010	31.333	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.039	0.011	30.429	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	THR	0	0.064	0.020	27.590	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.864	0.950	26.733	-0.091	-0.091	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.913	0.969	24.700	-0.132	-0.132	0.000	0.000	0.000	0.000
25	A	25	GLN	0	0.029	0.012	23.333	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.009	-0.011	22.043	0.014	0.014	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.012	-0.001	21.613	0.017	0.017	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.009	0.003	20.154	0.024	0.024	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.003	0.000	17.276	0.032	0.032	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.032	0.009	16.716	0.050	0.050	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.031	-0.015	17.019	0.042	0.042	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.973	-1.000	12.967	0.598	0.598	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.014	0.003	12.804	0.125	0.125	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.015	0.000	12.309	0.113	0.113	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.002	0.003	12.727	0.063	0.063	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.048	0.028	6.132	0.340	0.340	0.000	0.000	0.000	0.000
37	A	37	TYR	0	0.059	0.024	7.995	0.527	0.527	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.045	-0.026	8.939	0.101	0.101	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.949	0.982	6.438	-1.905	-1.905	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.091	-0.045	4.111	-0.298	0.021	0.006	-0.092	-0.233	0.000
41	A	41	LYS	1	0.895	0.956	5.929	-0.933	-0.933	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.845	0.931	7.806	-1.153	-1.153	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.012	0.018	10.441	-0.147	-0.147	0.000	0.000	0.000	0.000
44	A	44	TRP	0	0.047	0.007	13.304	0.081	0.081	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.027	0.007	16.476	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.005	0.007	17.147	0.029	0.029	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.012	-0.026	19.721	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.046	0.020	22.666	0.013	0.013	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.708	-0.824	24.382	0.156	0.156	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.030	-0.025	20.678	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.093	-0.051	19.375	0.024	0.024	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.021	-0.011	15.099	0.012	0.012	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.054	-0.039	18.092	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.035	-0.028	16.297	0.058	0.058	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.860	-0.920	16.324	0.066	0.066	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.920	0.959	16.777	-0.162	-0.162	0.000	0.000	0.000	0.000
57	A	74	ASN	0	-0.003	-0.011	18.446	0.020	0.020	0.000	0.000	0.000	0.000
58	A	75	LEU	0	0.057	0.046	13.796	0.000	0.000	0.000	0.000	0.000	0.000
59	A	76	PHE	0	0.009	0.012	17.199	0.013	0.013	0.000	0.000	0.000	0.000
60	A	77	ASN	0	-0.035	-0.022	20.236	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	78	ASN	0	-0.031	-0.005	17.654	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	79	GLU	-1	-0.817	-0.922	20.016	0.102	0.102	0.000	0.000	0.000	0.000
63	A	80	ASP	-1	-0.926	-0.957	17.072	0.124	0.124	0.000	0.000	0.000	0.000
64	A	81	ILE	0	-0.103	-0.050	19.539	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	82	GLN	0	-0.021	0.009	22.110	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	83	ARG	1	0.849	0.917	23.222	-0.106	-0.106	0.000	0.000	0.000	0.000
67	A	84	SER	0	0.063	0.023	23.220	0.012	0.012	0.000	0.000	0.000	0.000
68	A	85	VAL	0	-0.090	-0.014	22.087	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	86	SER	0	0.019	0.009	25.115	0.001	0.001	0.000	0.000	0.000	0.000
70	A	87	GLN	0	0.047	-0.001	26.679	0.007	0.007	0.000	0.000	0.000	0.000
71	A	88	VAL	0	0.017	0.007	28.713	0.004	0.004	0.000	0.000	0.000	0.000
72	A	89	PHE	0	-0.013	-0.006	25.120	0.003	0.003	0.000	0.000	0.000	0.000
73	A	90	ILE	0	0.053	0.027	23.541	0.006	0.006	0.000	0.000	0.000	0.000
74	A	91	ASP	-1	-0.822	-0.901	25.255	0.135	0.135	0.000	0.000	0.000	0.000
75	A	92	GLU	-1	-0.798	-0.878	27.736	0.112	0.112	0.000	0.000	0.000	0.000
76	A	93	ILE	0	-0.052	-0.022	21.133	0.004	0.004	0.000	0.000	0.000	0.000
77	A	94	TRP	0	0.055	0.011	19.403	0.021	0.021	0.000	0.000	0.000	0.000
78	A	95	SER	0	0.027	0.029	24.503	0.002	0.002	0.000	0.000	0.000	0.000
79	A	96	GLN	0	0.013	0.025	24.552	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	97	MET	0	0.020	0.002	17.147	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	98	THR	0	-0.043	-0.043	22.553	0.004	0.004	0.000	0.000	0.000	0.000
82	A	99	LYS	1	0.800	0.902	24.937	-0.129	-0.129	0.000	0.000	0.000	0.000
83	A	100	GLU	-1	-0.908	-0.955	21.683	0.201	0.201	0.000	0.000	0.000	0.000
84	A	101	GLY	0	0.009	0.015	22.561	0.006	0.006	0.000	0.000	0.000	0.000
85	A	102	LYS	1	0.872	0.931	17.702	-0.264	-0.264	0.000	0.000	0.000	0.000
86	A	103	CYS	0	-0.034	0.005	18.363	0.034	0.034	0.000	0.000	0.000	0.000
87	A	104	LEU	0	0.005	0.007	20.781	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	105	PRO	0	0.027	0.003	23.633	0.004	0.004	0.000	0.000	0.000	0.000
89	A	106	ILE	0	-0.025	0.004	23.441	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	107	ASP	-1	-0.757	-0.893	27.519	0.087	0.087	0.000	0.000	0.000	0.000
91	A	108	GLN	0	-0.097	-0.030	28.588	0.007	0.007	0.000	0.000	0.000	0.000
92	A	109	SER	0	-0.009	-0.032	29.030	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	110	GLY	0	-0.008	0.016	28.187	0.008	0.008	0.000	0.000	0.000	0.000
94	A	111	ARG	1	0.958	0.962	27.435	-0.110	-0.110	0.000	0.000	0.000	0.000
95	A	112	ARG	1	0.894	0.958	29.558	-0.078	-0.078	0.000	0.000	0.000	0.000
96	A	113	SER	0	0.066	0.020	29.700	0.005	0.005	0.000	0.000	0.000	0.000
97	A	114	SER	0	-0.053	-0.022	31.497	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	115	ASN	0	0.052	0.023	34.683	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	116	THR	0	0.010	-0.020	33.690	0.003	0.003	0.000	0.000	0.000	0.000
100	A	117	THR	0	-0.009	0.014	33.052	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	118	THR	0	-0.012	0.022	28.314	0.003	0.003	0.000	0.000	0.000	0.000
102	A	119	THR	0	-0.015	-0.020	27.503	0.002	0.002	0.000	0.000	0.000	0.000
103	A	120	ARG	1	0.868	0.938	23.196	-0.126	-0.126	0.000	0.000	0.000	0.000
104	A	121	TYR	0	0.002	-0.007	21.220	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	122	PHE	0	0.038	0.035	17.631	0.010	0.010	0.000	0.000	0.000	0.000
106	A	123	ILE	0	-0.013	-0.043	14.937	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	124	LEU	0	-0.020	-0.011	16.489	0.013	0.013	0.000	0.000	0.000	0.000
108	A	125	TRP	0	0.005	0.009	10.761	0.107	0.107	0.000	0.000	0.000	0.000
109	A	126	LYS	1	0.872	0.934	12.002	-0.277	-0.277	0.000	0.000	0.000	0.000
110	A	127	SER	0	-0.001	0.000	15.216	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	128	LEU	0	0.079	0.045	18.829	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	129	ASP	-1	-0.865	-0.922	21.306	0.094	0.094	0.000	0.000	0.000	0.000
113	A	130	SER	0	-0.058	-0.039	17.123	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	131	TRP	0	0.045	-0.002	12.830	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	132	ALA	0	0.024	0.012	18.610	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	133	SER	0	-0.059	-0.022	20.155	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	134	LEU	0	0.000	0.008	14.255	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	135	ILE	0	0.008	0.010	18.525	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	136	LEU	0	0.002	-0.019	20.717	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	137	GLN	0	-0.042	-0.021	18.594	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	138	TRP	0	0.016	0.021	18.863	0.002	0.002	0.000	0.000	0.000	0.000
122	A	139	PHE	0	0.028	-0.009	21.135	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	140	GLU	-1	-0.894	-0.942	24.677	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	141	ASP	-1	-0.919	-0.960	20.728	-0.100	-0.100	0.000	0.000	0.000	0.000
125	A	142	SER	0	-0.015	-0.014	22.057	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	143	GLY	0	-0.036	-0.006	24.170	0.004	0.004	0.000	0.000	0.000	0.000
127	A	144	LYS	1	0.887	0.948	24.850	0.072	0.072	0.000	0.000	0.000	0.000
128	A	145	LEU	0	-0.027	-0.016	28.520	0.008	0.008	0.000	0.000	0.000	0.000
129	A	146	ASN	0	-0.061	-0.037	29.727	0.007	0.007	0.000	0.000	0.000	0.000
130	A	147	GLN	0	-0.037	-0.020	30.614	0.000	0.000	0.000	0.000	0.000	0.000
131	A	148	VAL	0	-0.013	-0.018	32.327	0.005	0.005	0.000	0.000	0.000	0.000
132	A	149	ILE	0	0.004	0.035	25.046	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	150	THR	0	0.040	-0.004	28.443	0.007	0.007	0.000	0.000	0.000	0.000
134	A	151	LEU	0	-0.016	-0.025	25.714	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	152	TYR	0	-0.029	-0.022	23.658	0.000	0.000	0.000	0.000	0.000	0.000
136	A	153	GLU	-1	-0.831	-0.944	23.721	-0.050	-0.050	0.000	0.000	0.000	0.000
137	A	154	LEU	0	-0.051	-0.006	22.038	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	155	SER	0	-0.026	-0.007	19.435	0.007	0.007	0.000	0.000	0.000	0.000
139	A	156	GLU	-1	-0.916	-0.946	17.931	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	157	GLY	0	0.123	0.074	19.485	-0.018	-0.018	0.000	0.000	0.000	0.000
141	A	158	ASP	-1	-0.960	-0.980	21.403	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	159	GLU	-1	-0.941	-1.009	18.968	-0.163	-0.163	0.000	0.000	0.000	0.000
143	A	160	THR	0	-0.095	-0.050	18.629	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	161	VAL	0	-0.059	0.003	18.351	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	162	ASN	0	0.047	-0.003	11.668	0.005	0.005	0.000	0.000	0.000	0.000
146	A	163	TRP	0	-0.005	0.014	12.706	-0.077	-0.077	0.000	0.000	0.000	0.000
147	A	164	GLU	-1	-0.862	-0.951	8.988	0.645	0.645	0.000	0.000	0.000	0.000
148	A	165	PHE	0	-0.030	-0.016	12.185	0.057	0.057	0.000	0.000	0.000	0.000
149	A	166	HIS	0	0.097	0.067	13.775	0.041	0.041	0.000	0.000	0.000	0.000
150	A	167	ARG	1	0.850	0.918	15.239	0.041	0.041	0.000	0.000	0.000	0.000
151	A	168	MET	0	-0.089	-0.004	16.982	0.024	0.024	0.000	0.000	0.000	0.000
152	A	169	PRO	0	0.026	0.008	18.433	-0.020	-0.020	0.000	0.000	0.000	0.000
153	A	170	GLU	-1	-0.699	-0.853	21.798	0.037	0.037	0.000	0.000	0.000	0.000
154	A	171	SER	0	-0.033	-0.012	24.706	0.005	0.005	0.000	0.000	0.000	0.000
155	A	172	LEU	0	-0.018	-0.023	20.210	0.001	0.001	0.000	0.000	0.000	0.000
156	A	173	LEU	0	0.085	0.043	20.404	0.008	0.008	0.000	0.000	0.000	0.000
157	A	174	TYR	0	-0.002	-0.008	22.801	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	175	TYR	0	-0.042	-0.028	24.301	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	176	CYS	0	-0.070	-0.027	20.819	0.014	0.014	0.000	0.000	0.000	0.000
160	A	177	LEU	0	0.068	0.034	23.115	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	178	LYS	1	0.856	0.934	25.848	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	179	PRO	0	0.008	-0.008	24.679	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	180	LEU	0	-0.030	-0.018	24.781	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	181	CYS	0	-0.072	-0.013	28.491	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	182	ASP	-1	-0.803	-0.879	30.792	0.051	0.051	0.000	0.000	0.000	0.000
166	A	183	ARG	1	0.907	0.940	27.195	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	184	ASN	0	-0.030	-0.020	32.159	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	185	ARG	1	0.820	0.933	29.064	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	186	ALA	0	0.010	0.002	29.869	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	187	THR	0	-0.048	-0.022	32.002	0.002	0.002	0.000	0.000	0.000	0.000
171	A	188	MET	0	0.013	0.012	30.944	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.023	-0.007	33.543	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	190	LYS	1	0.868	0.920	34.404	-0.021	-0.021	0.000	0.000	0.000	0.000
174	A	191	ASP	-1	-0.831	-0.922	36.153	0.017	0.017	0.000	0.000	0.000	0.000
175	A	192	GLU	-1	-0.918	-0.979	38.265	0.013	0.013	0.000	0.000	0.000	0.000
176	A	193	ASN	0	-0.083	-0.027	38.580	0.002	0.002	0.000	0.000	0.000	0.000
177	A	194	ASP	-1	-0.894	-0.956	38.178	0.027	0.027	0.000	0.000	0.000	0.000
178	A	195	LYS	1	0.873	0.957	30.025	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	196	VAL	0	-0.071	-0.036	30.557	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	197	ILE	0	0.026	0.017	31.320	0.003	0.003	0.000	0.000	0.000	0.000
181	A	198	ALA	0	0.002	0.008	30.333	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	199	ILE	0	-0.049	-0.022	27.662	0.007	0.007	0.000	0.000	0.000	0.000
183	A	200	LYS	1	0.958	0.999	30.830	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	201	VAL	0	0.044	0.024	27.358	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET)