FMO DATABASE

FMODB ID: V5LM1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1891604.716593
FMO2-HF: Nuclear repulsion	1819378.91091
FMO2-HF: Total energy	-72225.805683
FMO2-MP2: Total energy	-72428.868449

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.
-21.899	-11.361	21.228	-9.558	-22.209	-0.09

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 : -0.068 / q_NPA : -0.035

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	0.082	0.038	2.785	-1.777	0.788	0.430	-1.316	-1.679	-0.011
4	A	4	ASP	-1	-0.740	-0.894	5.056	0.764	0.919	-0.001	-0.009	-0.144	0.000
5	A	5	ASP	-1	-0.967	-1.001	7.333	-0.882	-0.882	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.927	-0.944	7.897	-1.476	-1.476	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.070	-0.032	4.952	0.130	0.130	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.046	-0.034	10.227	0.072	0.072	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.951	0.962	11.646	0.314	0.314	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.040	0.011	15.270	0.004	0.004	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.011	-0.004	18.461	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.001	0.005	21.028	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.062	-0.008	15.805	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.028	0.023	16.137	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.001	0.024	12.267	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.009	-0.018	7.738	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.002	0.000	7.221	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.010	0.010	7.054	0.248	0.248	0.000	0.000	0.000	0.000
19	A	19	MET	0	0.004	0.002	2.268	-1.702	-0.887	4.050	-1.212	-3.653	0.001
20	A	20	GLU	-1	-0.793	-0.899	3.643	2.891	4.139	0.503	-0.541	-1.211	-0.007
21	A	21	VAL	0	-0.007	0.002	6.283	-0.306	-0.254	-0.001	-0.008	-0.043	0.000
22	A	22	ARG	1	0.805	0.901	2.215	-0.967	-1.989	7.035	-1.780	-4.233	0.000
23	A	23	CYS	0	-0.032	-0.022	2.298	-6.439	-4.394	3.282	-1.913	-3.414	-0.016
24	A	24	LEU	0	0.027	0.019	3.151	0.175	-1.088	0.052	1.504	-0.293	-0.001
25	A	25	ILE	0	0.016	0.006	5.217	-0.247	-0.247	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.043	-0.018	2.618	-0.535	0.101	0.526	-0.187	-0.975	0.000
27	A	27	CYS	0	-0.078	-0.032	4.778	0.118	0.165	-0.001	-0.002	-0.044	0.000
28	A	28	LEU	0	0.007	0.003	7.422	0.031	0.031	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.000	0.006	8.072	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.931	-0.944	9.275	0.028	0.028	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.043	-0.029	7.272	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.071	0.048	10.566	0.038	0.038	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.959	0.952	13.446	-0.158	-0.158	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.095	-0.048	14.761	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.798	-0.892	14.029	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.078	-0.049	15.300	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.026	0.010	12.366	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.005	0.001	14.398	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.839	-0.920	11.417	0.034	0.034	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.006	-0.006	13.571	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	GLY	0	-0.010	0.004	15.490	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.003	-0.002	13.107	0.034	0.034	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.041	0.029	12.885	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.060	-0.054	10.961	-0.036	-0.036	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.052	0.023	10.900	-0.080	-0.080	0.000	0.000	0.000	0.000
46	A	46	GLY	0	-0.062	-0.038	6.979	-0.114	-0.114	0.000	0.000	0.000	0.000
47	A	47	VAL	0	0.059	0.012	6.059	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	48	THR	0	0.004	-0.006	7.055	-0.290	-0.290	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.045	-0.021	6.078	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.856	-0.949	2.449	-13.271	-8.783	5.005	-3.850	-5.644	-0.057
51	A	51	LEU	0	0.013	-0.001	4.615	0.207	0.280	-0.001	-0.006	-0.066	0.000
52	A	52	ALA	0	0.034	0.026	7.593	0.138	0.138	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.012	0.005	8.154	0.114	0.114	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.853	0.913	2.650	0.667	1.366	0.349	-0.238	-0.810	0.001
55	A	55	VAL	0	-0.012	0.022	9.548	0.047	0.047	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.913	0.968	12.363	0.037	0.037	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.863	0.931	15.586	0.069	0.069	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.045	0.041	11.136	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.004	-0.006	14.326	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.028	0.009	14.197	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	ILE	0	0.022	0.012	15.800	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.819	-0.941	17.612	0.037	0.037	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.919	0.977	19.906	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.008	-0.002	21.084	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.091	0.044	21.437	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.900	-0.954	21.282	-0.064	-0.064	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.023	0.012	17.406	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.031	0.028	16.939	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	69	SER	0	0.017	0.012	17.902	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.040	-0.053	14.248	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.028	-0.015	12.524	-0.043	-0.043	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.908	-0.956	13.717	-0.172	-0.172	0.000	0.000	0.000	0.000
73	A	73	MET	0	-0.038	-0.011	15.814	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.016	-0.001	10.456	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.027	0.023	10.951	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.033	0.017	12.571	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.827	0.917	12.654	0.260	0.260	0.000	0.000	0.000	0.000
78	A	78	HIS	1	0.852	0.925	8.533	0.831	0.831	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.022	0.004	10.796	0.051	0.051	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.014	0.000	8.104	0.024	0.024	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.054	0.004	12.765	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.915	-0.937	15.031	-0.075	-0.075	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.106	-0.059	12.653	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.019	-0.013	12.887	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.066	-0.027	15.829	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.017	0.011	15.873	0.001	0.001	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.055	-0.037	19.028	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.876	-0.943	21.193	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.028	-0.012	23.396	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.898	-0.962	23.863	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.028	0.002	21.456	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.045	0.027	23.148	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.901	-0.948	25.733	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.035	-0.023	23.036	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.025	0.008	19.722	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	CYS	0	-0.026	-0.009	23.452	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.872	0.941	25.885	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.047	-0.007	19.941	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.066	-0.030	21.726	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.837	-0.914	22.553	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.089	-0.065	17.464	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.845	-0.906	16.084	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.010	0.000	10.712	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.034	0.014	14.171	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.025	-0.006	9.129	0.017	0.017	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.002	-0.001	12.402	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.047	0.014	13.833	0.040	0.040	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.024	-0.021	14.335	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.007	-0.012	17.626	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.004	0.002	19.994	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.039	-0.013	22.717	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.818	-0.914	24.797	0.022	0.022	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.002	-0.003	19.582	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.053	0.015	23.061	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.939	-0.974	25.707	0.016	0.016	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.008	0.004	20.009	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.011	-0.019	19.191	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.933	0.977	22.488	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.038	0.032	24.126	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.026	-0.026	18.070	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.854	0.927	21.936	-0.029	-0.029	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.956	-0.971	23.740	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.806	0.919	22.349	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.058	-0.002	17.951	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.919	0.967	20.635	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.009	-0.018	21.433	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.013	0.001	20.621	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.015	0.011	17.582	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.821	0.906	13.027	0.039	0.039	0.000	0.000	0.000	0.000
130	A	130	ILE	0	0.045	0.024	15.013	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.029	-0.022	9.431	0.017	0.017	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.017	0.011	13.184	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.031	-0.006	11.383	0.074	0.074	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.004	-0.010	13.543	-0.032	-0.032	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.012	-0.011	14.412	0.030	0.030	0.000	0.000	0.000	0.000
136	A	136	LEU	0	0.001	0.002	17.974	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.011	-0.005	21.297	0.010	0.010	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.853	-0.947	23.553	0.076	0.076	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.001	0.002	18.957	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.857	0.932	18.531	-0.170	-0.170	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.021	-0.005	21.011	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.813	-0.919	23.992	0.051	0.051	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.027	-0.015	19.560	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	MET	0	-0.049	-0.037	20.913	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.957	-0.953	22.795	0.045	0.045	0.000	0.000	0.000	0.000
146	A	146	CYS	0	0.028	0.022	23.791	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.004	-0.006	18.872	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.952	0.975	23.351	-0.066	-0.066	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.903	-0.944	26.027	0.039	0.039	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.122	-0.053	24.079	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.021	-0.016	26.921	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.022	0.000	21.898	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.902	-0.939	22.963	0.051	0.051	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.057	-0.046	19.959	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.043	-0.008	17.398	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.033	0.001	16.941	0.006	0.006	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.043	-0.009	13.552	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.850	-0.927	14.764	0.222	0.222	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.023	-0.011	10.093	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.008	-0.009	14.259	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.007	0.012	10.034	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.021	0.003	13.890	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.735	0.857	8.507	-0.282	-0.282	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.043	0.013	14.238	0.008	0.008	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.921	0.960	15.858	0.048	0.048	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.013	-0.004	18.297	0.021	0.021	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.062	-0.036	20.430	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.886	-0.949	23.922	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.937	0.968	27.035	0.046	0.046	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.046	0.028	25.281	0.007	0.007	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.003	0.005	19.134	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	172	MET	0	-0.028	-0.003	21.535	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	MET	0	0.023	0.012	16.144	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	174	VAL	0	-0.038	-0.015	17.121	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.027	0.008	16.535	0.017	0.017	0.000	0.000	0.000	0.000
176	A	176	ARG	1	0.911	0.970	12.132	-0.135	-0.135	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.007	-0.001	15.278	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.023	0.011	14.991	0.053	0.053	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.022	0.003	11.781	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.000	0.007	14.291	0.013	0.013	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.019	-0.011	9.024	0.023	0.023	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.014	0.004	13.456	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.001	-0.008	13.534	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	THR	0	0.040	0.022	15.660	0.000	0.000	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.031	-0.008	16.845	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.013	0.002	15.343	-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)