FMO DATABASE

FMODB ID: G6G11

Calculation Name: 1L3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1L3C

Chain ID: A

ChEMBL ID:

UniProt ID: O26249

Base Structure: X-ray

Registration Date: 2023-09-20

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1898999.457778
FMO2-HF: Nuclear repulsion	1826772.323646
FMO2-HF: Total energy	-72227.134132
FMO2-MP2: Total energy	-72430.161104

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.
-21.568	-11.841	23.035	-9.537	-23.218	-0.089

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 : -0.066 / q_NPA : -0.012

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	PRO	0	0.059	0.032	3.100	-0.952	1.533	0.125	-1.250	-1.359	-0.001
4	A	4	ASP	-1	-0.694	-0.857	5.292	0.684	0.814	-0.001	-0.006	-0.122	0.000
5	A	5	ASP	-1	-0.901	-0.951	7.400	-1.086	-1.086	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.844	-0.914	8.236	-2.564	-2.564	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.044	-0.008	5.258	0.104	0.104	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.015	-0.009	10.556	0.123	0.123	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.829	0.905	11.183	0.607	0.607	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.004	-0.019	15.506	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.004	0.002	18.811	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.023	-0.029	21.360	0.024	0.024	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.058	-0.010	15.723	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.015	0.017	15.802	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.012	0.012	12.045	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.021	-0.013	7.739	-0.056	-0.056	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.007	0.011	7.497	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.010	0.009	6.800	0.244	0.244	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.015	0.005	2.096	-0.918	0.177	2.803	-0.903	-2.994	0.001
20	A	20	GLU	-1	-0.764	-0.860	3.346	4.383	5.572	1.332	-0.727	-1.794	-0.013
21	A	21	VAL	0	0.012	0.004	6.027	-0.165	-0.094	-0.001	-0.010	-0.059	0.000
22	A	22	ARG	1	0.812	0.891	2.702	-0.030	-0.770	5.999	-1.539	-3.719	0.001
23	A	23	CYS	0	-0.022	-0.016	2.243	-6.632	-5.287	4.991	-2.177	-4.159	-0.015
24	A	24	LEU	0	0.026	0.019	3.067	0.729	-1.206	0.093	2.160	-0.318	0.000
25	A	25	ILE	0	0.009	-0.002	5.168	-0.325	-0.325	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.031	-0.024	2.560	-0.683	-0.218	1.162	-0.279	-1.347	0.000
27	A	27	CYS	0	-0.056	-0.024	4.504	0.182	0.236	-0.001	-0.007	-0.046	0.000
28	A	28	LEU	0	-0.003	-0.004	6.852	-0.055	-0.055	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.015	0.003	7.639	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.906	-0.950	9.345	0.287	0.287	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.034	-0.014	6.973	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.084	0.053	10.250	0.059	0.059	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.939	0.947	12.863	-0.147	-0.147	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.048	-0.038	14.810	-0.043	-0.043	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.764	-0.861	13.905	0.099	0.099	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.044	-0.034	15.519	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.017	0.011	12.183	0.023	0.023	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.001	-0.002	14.218	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.823	-0.908	10.939	-0.058	-0.058	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.023	0.006	13.428	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.004	0.002	15.933	0.045	0.045	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.011	0.000	12.725	0.044	0.044	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.030	0.021	12.659	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.068	-0.068	11.018	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.069	0.034	11.164	-0.124	-0.124	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.064	-0.037	7.340	-0.165	-0.165	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.020	-0.002	5.944	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.022	-0.013	6.767	-0.273	-0.273	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.042	-0.013	6.324	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.795	-0.895	2.348	-13.454	-8.952	6.097	-4.448	-6.151	-0.062
51	A	51	LEU	0	0.033	0.008	4.613	0.348	0.435	-0.001	-0.006	-0.080	0.000
52	A	52	ALA	0	0.031	0.025	7.644	0.145	0.145	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.003	0.013	7.768	0.094	0.094	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.769	0.869	2.748	-2.133	-1.154	0.437	-0.345	-1.070	0.000
55	A	55	VAL	0	-0.002	0.014	9.542	0.081	0.081	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.848	0.932	12.288	-0.032	-0.032	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.798	0.890	15.453	0.145	0.145	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.019	0.020	11.231	0.023	0.023	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.006	-0.010	14.382	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.027	0.018	13.765	0.024	0.024	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.001	-0.002	15.461	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.802	-0.921	17.388	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.810	0.873	19.559	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.046	-0.021	20.884	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.067	0.030	21.251	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.828	-0.865	21.377	-0.157	-0.157	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.004	0.020	17.340	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.024	0.024	16.775	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.020	0.007	17.829	-0.053	-0.053	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.052	-0.048	14.261	-0.045	-0.045	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.005	-0.006	12.749	-0.090	-0.090	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.867	-0.926	13.724	-0.422	-0.422	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.036	-0.011	15.837	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.020	0.009	10.718	-0.195	-0.195	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.006	0.015	11.195	-0.211	-0.211	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.020	-0.004	12.645	-0.080	-0.080	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.775	0.883	12.501	0.566	0.566	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.762	0.853	8.401	1.660	1.660	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.020	0.013	10.723	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.014	-0.006	8.349	0.027	0.027	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.074	0.019	12.871	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.886	-0.922	15.437	-0.302	-0.302	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.114	-0.065	12.432	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.011	-0.002	13.061	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.010	0.002	15.888	0.018	0.018	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.009	0.007	15.542	0.003	0.003	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.047	-0.026	18.837	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.853	-0.937	21.164	-0.101	-0.101	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.010	-0.012	23.015	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.837	-0.911	23.885	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.058	0.029	21.605	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.052	0.016	23.151	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.828	-0.895	25.638	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.025	-0.021	22.675	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.003	-0.001	19.624	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.053	-0.018	23.233	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.794	0.881	25.448	0.036	0.036	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.025	0.007	19.582	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.011	-0.002	21.916	0.009	0.009	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.827	-0.901	22.471	0.026	0.026	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.068	-0.034	17.680	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.825	-0.890	16.181	0.055	0.055	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.010	0.003	10.622	0.017	0.017	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.028	0.010	13.998	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.018	-0.005	9.048	0.047	0.047	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.032	0.023	12.372	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.014	0.002	13.710	0.077	0.077	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.020	0.008	14.488	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.021	-0.028	17.655	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.049	0.016	19.802	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.032	-0.001	23.021	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.833	-0.894	23.992	0.027	0.027	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.017	-0.008	19.180	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.075	0.038	22.789	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.873	-0.920	25.655	0.048	0.048	0.000	0.000	0.000	0.000
116	A	116	ILE	0	-0.030	-0.022	19.721	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.002	-0.013	18.906	0.000	0.000	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.850	0.920	22.254	-0.064	-0.064	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.030	0.015	24.301	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.027	-0.018	17.821	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.892	0.941	21.550	-0.090	-0.090	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.964	-0.988	23.319	0.062	0.062	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.796	0.896	22.979	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.059	-0.004	17.665	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.790	0.876	20.104	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.008	-0.021	21.391	0.012	0.012	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.004	0.010	20.310	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.006	0.013	17.307	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.763	0.875	12.828	-0.160	-0.160	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.026	0.012	14.844	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.020	-0.012	9.267	0.043	0.043	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.002	-0.001	13.102	-0.033	-0.033	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.027	-0.016	11.104	0.101	0.101	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.003	-0.005	13.112	-0.067	-0.067	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.023	-0.015	14.161	0.044	0.044	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.016	0.004	17.930	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.022	0.013	21.170	0.019	0.019	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.838	-0.934	23.346	0.150	0.150	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.011	-0.004	18.858	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.765	0.869	17.719	-0.341	-0.341	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.040	-0.003	20.628	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.762	-0.897	23.303	0.113	0.113	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.014	-0.010	18.918	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.031	-0.014	20.659	0.004	0.004	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.897	-0.926	22.574	0.115	0.115	0.000	0.000	0.000	0.000
146	A	146	CYS	0	0.013	-0.005	23.922	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.020	-0.014	18.238	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.879	0.934	22.868	-0.177	-0.177	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.902	-0.945	25.566	0.106	0.106	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.085	-0.034	23.968	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.038	-0.013	26.699	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.039	-0.017	21.597	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.905	-0.945	22.187	0.175	0.175	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.052	-0.033	19.794	0.013	0.013	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.066	-0.024	16.759	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.050	0.006	16.647	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.063	-0.030	13.126	0.016	0.016	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.802	-0.876	14.114	0.441	0.441	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.022	-0.010	9.592	0.041	0.041	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.016	-0.009	13.639	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.022	0.016	9.813	0.022	0.022	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.006	-0.006	13.643	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.729	0.823	7.674	-0.429	-0.429	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.059	0.014	14.380	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.931	0.972	16.478	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.034	0.012	18.402	0.024	0.024	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.037	-0.032	20.539	-0.016	-0.016	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.895	-0.941	24.053	-0.069	-0.069	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.943	0.971	27.214	0.021	0.021	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.035	0.028	25.364	0.012	0.012	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.051	-0.031	19.098	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.017	0.008	21.647	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	MET	0	0.004	0.006	16.148	-0.027	-0.027	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.055	-0.029	17.075	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.028	0.002	16.052	0.022	0.022	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.862	0.942	9.904	-0.293	-0.293	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.017	-0.001	15.136	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.015	0.007	15.037	0.069	0.069	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.001	0.019	11.602	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.020	0.023	13.725	0.068	0.068	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.023	-0.007	8.438	0.021	0.021	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.006	-0.010	13.020	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.009	-0.017	13.258	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.044	0.031	15.390	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.002	0.005	16.591	0.026	0.026	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.019	0.001	15.392	-0.018	-0.018	0.000	0.000	0.000	0.000

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