FMO DATABASE

FMODB ID: 221VR

Calculation Name: 5E1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E1L

Chain ID: A

ChEMBL ID:

UniProt ID: P75862

Base Structure: X-ray

Registration Date: 2023-06-20

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	177
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1936767.544658
FMO2-HF: Nuclear repulsion	1863560.744592
FMO2-HF: Total energy	-73206.800065
FMO2-MP2: Total energy	-73411.755594

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:-8:SER)

Summations of interaction energy for fragment #1(A:-8:SER)

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.
-36.442	-37.632	34.485	-16.156	-17.142	-0.029

Interaction energy analysis for fragmet #1(A:-8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.039

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	-6	LEU	0	-0.029	-0.002	3.457	0.586	3.563	-0.039	-1.557	-1.382	-0.006
4	A	-5	VAL	0	-0.002	0.012	5.580	-0.293	-0.293	0.000	0.000	0.000	0.000
5	A	-4	PRO	0	0.048	0.029	7.842	0.314	0.314	0.000	0.000	0.000	0.000
6	A	-3	ARG	1	0.917	0.941	6.990	3.760	3.760	0.000	0.000	0.000	0.000
7	A	-2	GLY	0	0.076	0.004	11.406	0.303	0.303	0.000	0.000	0.000	0.000
8	A	-1	SER	0	-0.080	-0.043	13.087	0.130	0.130	0.000	0.000	0.000	0.000
9	A	0	HIS	0	0.023	0.018	14.412	0.125	0.125	0.000	0.000	0.000	0.000
10	A	1	MET	0	-0.058	-0.032	16.380	0.103	0.103	0.000	0.000	0.000	0.000
11	A	2	ARG	1	0.904	0.961	16.134	0.872	0.872	0.000	0.000	0.000	0.000
12	A	3	ILE	0	-0.018	-0.022	11.788	0.028	0.028	0.000	0.000	0.000	0.000
13	A	4	LYS	1	1.009	1.014	15.907	0.411	0.411	0.000	0.000	0.000	0.000
14	A	5	PRO	0	0.004	0.006	17.429	0.008	0.008	0.000	0.000	0.000	0.000
15	A	6	ASP	-1	-0.910	-0.949	18.725	-0.298	-0.298	0.000	0.000	0.000	0.000
16	A	7	ASP	-1	-0.897	-0.967	20.041	-0.121	-0.121	0.000	0.000	0.000	0.000
17	A	8	ASN	0	-0.071	-0.027	20.146	0.066	0.066	0.000	0.000	0.000	0.000
18	A	9	TRP	0	-0.048	0.003	14.832	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	10	ARG	1	0.957	0.974	15.233	-0.131	-0.131	0.000	0.000	0.000	0.000
20	A	11	TRP	0	0.002	-0.005	11.030	0.014	0.014	0.000	0.000	0.000	0.000
21	A	12	TYR	0	-0.052	-0.041	10.253	-0.089	-0.089	0.000	0.000	0.000	0.000
22	A	13	TYR	0	0.023	-0.065	10.894	0.083	0.083	0.000	0.000	0.000	0.000
23	A	14	ASP	-1	-0.836	-0.914	9.069	0.994	0.994	0.000	0.000	0.000	0.000
24	A	15	GLU	-1	-0.924	-0.994	10.745	1.152	1.152	0.000	0.000	0.000	0.000
25	A	16	GLU	-1	-0.985	-0.967	10.244	0.748	0.748	0.000	0.000	0.000	0.000
26	A	17	HIS	0	-0.088	-0.059	6.050	0.097	0.097	0.000	0.000	0.000	0.000
27	A	18	ASP	-1	-0.802	-0.842	7.357	3.040	3.040	0.000	0.000	0.000	0.000
28	A	19	ARG	1	0.799	0.901	2.269	-18.470	-18.679	4.047	-1.450	-2.388	0.018
29	A	20	MET	0	0.021	0.042	7.391	-0.687	-0.687	0.000	0.000	0.000	0.000
30	A	21	MET	0	-0.046	-0.023	6.179	0.838	0.838	0.000	0.000	0.000	0.000
31	A	22	LEU	0	-0.013	-0.002	8.402	-0.110	-0.110	0.000	0.000	0.000	0.000
32	A	23	ASP	-1	-0.891	-0.939	9.995	-0.421	-0.421	0.000	0.000	0.000	0.000
33	A	24	LEU	0	-0.027	-0.033	10.283	-0.041	-0.041	0.000	0.000	0.000	0.000
34	A	25	ALA	0	0.015	0.024	13.852	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	26	ASN	0	-0.008	-0.007	14.897	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	27	GLY	0	-0.002	-0.004	15.207	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	28	MET	0	-0.121	-0.045	10.777	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	29	LEU	0	0.063	0.038	8.409	0.168	0.168	0.000	0.000	0.000	0.000
39	A	30	PHE	0	0.016	-0.008	5.188	-0.628	-0.628	0.000	0.000	0.000	0.000
40	A	31	ARG	1	0.883	0.970	1.596	6.484	-3.489	22.192	-6.203	-6.017	0.010
41	A	32	SER	0	-0.005	-0.005	2.756	-3.172	-1.043	0.623	-1.659	-1.093	-0.016
42	A	33	ARG	1	0.905	0.924	2.319	-5.379	-4.320	5.236	-2.508	-3.787	0.007
43	A	34	PHE	0	-0.023	-0.025	4.235	-0.477	-0.348	0.000	-0.011	-0.118	0.000
44	A	35	ALA	0	0.058	0.027	7.420	-0.145	-0.145	0.000	0.000	0.000	0.000
45	A	36	ARG	1	1.062	1.039	9.101	-1.550	-1.550	0.000	0.000	0.000	0.000
46	A	37	LYS	1	0.873	0.937	11.387	-2.053	-2.053	0.000	0.000	0.000	0.000
47	A	38	MET	0	-0.123	-0.067	8.581	-0.285	-0.285	0.000	0.000	0.000	0.000
48	A	39	LEU	0	0.024	0.034	10.371	-0.132	-0.132	0.000	0.000	0.000	0.000
49	A	40	THR	0	-0.004	-0.016	14.292	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	41	PRO	0	0.011	-0.026	17.224	0.050	0.050	0.000	0.000	0.000	0.000
51	A	42	ASP	-1	-0.867	-0.919	18.902	0.397	0.397	0.000	0.000	0.000	0.000
52	A	43	ALA	0	-0.053	-0.024	13.966	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	44	PHE	0	-0.082	-0.043	14.066	0.064	0.064	0.000	0.000	0.000	0.000
54	A	45	SER	0	-0.028	-0.011	17.445	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	46	PRO	0	-0.033	-0.014	17.080	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	47	ALA	0	0.039	0.034	17.375	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	48	GLY	0	0.016	0.012	17.749	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	49	PHE	0	-0.014	0.010	14.855	0.012	0.012	0.000	0.000	0.000	0.000
59	A	50	CYS	0	0.003	0.021	18.637	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	51	VAL	0	0.067	0.004	21.333	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	52	ASP	-1	-0.886	-0.938	22.955	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	53	ASP	-1	-0.752	-0.887	17.670	0.053	0.053	0.000	0.000	0.000	0.000
63	A	54	ALA	0	-0.001	-0.005	18.538	-0.064	-0.064	0.000	0.000	0.000	0.000
64	A	55	ALA	0	-0.017	-0.009	20.354	-0.054	-0.054	0.000	0.000	0.000	0.000
65	A	56	LEU	0	-0.003	-0.001	17.955	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	57	TYR	0	-0.018	-0.007	13.422	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	58	PHE	0	0.018	-0.016	17.108	-0.079	-0.079	0.000	0.000	0.000	0.000
68	A	59	SER	0	-0.034	0.006	19.860	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	60	PHE	0	0.024	-0.003	15.326	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	61	GLU	-1	-0.933	-0.969	15.911	-0.772	-0.772	0.000	0.000	0.000	0.000
71	A	62	GLU	-1	-1.002	-1.014	16.867	-0.366	-0.366	0.000	0.000	0.000	0.000
72	A	63	LYS	1	0.910	0.979	18.314	0.239	0.239	0.000	0.000	0.000	0.000
73	A	64	CYS	0	0.000	0.008	14.543	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	65	ARG	1	0.908	0.962	16.410	0.423	0.423	0.000	0.000	0.000	0.000
75	A	66	ASP	-1	-0.888	-0.940	18.401	-0.507	-0.507	0.000	0.000	0.000	0.000
76	A	67	PHE	0	-0.037	-0.017	14.100	0.004	0.004	0.000	0.000	0.000	0.000
77	A	68	ASN	0	-0.008	-0.005	16.759	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	69	LEU	0	-0.033	-0.017	10.758	-0.102	-0.102	0.000	0.000	0.000	0.000
79	A	70	SER	0	0.009	-0.001	10.605	0.014	0.014	0.000	0.000	0.000	0.000
80	A	71	LYS	1	1.003	0.970	12.306	0.908	0.908	0.000	0.000	0.000	0.000
81	A	72	GLU	-1	-0.833	-0.888	6.842	-4.759	-4.759	0.000	0.000	0.000	0.000
82	A	73	GLN	0	0.047	0.015	7.551	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	74	LYS	1	0.880	0.960	8.644	0.938	0.938	0.000	0.000	0.000	0.000
84	A	75	ALA	0	0.020	0.022	9.968	0.174	0.174	0.000	0.000	0.000	0.000
85	A	76	GLU	-1	-0.851	-0.947	2.194	-23.176	-20.529	2.427	-2.766	-2.309	-0.042
86	A	77	LEU	0	-0.034	-0.011	6.854	0.435	0.435	0.000	0.000	0.000	0.000
87	A	78	VAL	0	0.012	0.010	8.682	0.426	0.426	0.000	0.000	0.000	0.000
88	A	79	LEU	0	0.015	0.004	8.482	0.276	0.276	0.000	0.000	0.000	0.000
89	A	80	ASN	0	0.003	-0.006	4.388	2.128	2.179	-0.001	-0.002	-0.048	0.000
90	A	81	ALA	0	0.027	0.019	8.620	0.380	0.380	0.000	0.000	0.000	0.000
91	A	82	LEU	0	-0.013	-0.004	12.222	0.128	0.128	0.000	0.000	0.000	0.000
92	A	83	VAL	0	-0.010	0.005	8.943	0.148	0.148	0.000	0.000	0.000	0.000
93	A	84	ALA	0	-0.058	-0.041	11.436	0.105	0.105	0.000	0.000	0.000	0.000
94	A	85	ILE	0	0.008	-0.001	12.801	0.012	0.012	0.000	0.000	0.000	0.000
95	A	86	ARG	1	0.861	0.936	15.205	-0.160	-0.160	0.000	0.000	0.000	0.000
96	A	87	TYR	0	0.025	0.005	13.151	0.031	0.031	0.000	0.000	0.000	0.000
97	A	88	LEU	0	-0.043	0.011	11.457	0.162	0.162	0.000	0.000	0.000	0.000
98	A	89	LYS	1	0.873	0.946	14.649	-1.057	-1.057	0.000	0.000	0.000	0.000
99	A	90	PRO	0	0.048	0.033	17.044	0.027	0.027	0.000	0.000	0.000	0.000
100	A	91	GLN	0	-0.034	-0.026	15.392	0.074	0.074	0.000	0.000	0.000	0.000
101	A	92	MET	0	-0.002	-0.009	18.654	-0.070	-0.070	0.000	0.000	0.000	0.000
102	A	93	PRO	0	-0.003	-0.014	20.119	0.029	0.029	0.000	0.000	0.000	0.000
103	A	94	LYS	1	0.915	0.963	16.547	-0.614	-0.614	0.000	0.000	0.000	0.000
104	A	95	SER	0	0.042	-0.010	21.963	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	96	TRP	0	0.013	0.011	24.584	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	97	HIS	0	0.017	0.013	21.324	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	98	PHE	0	-0.015	0.005	18.714	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	99	VAL	0	0.084	0.043	24.516	0.011	0.011	0.000	0.000	0.000	0.000
109	A	100	SER	0	-0.106	-0.056	27.109	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	101	HIS	0	0.002	-0.020	26.402	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	102	GLY	0	-0.015	0.020	31.322	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	103	GLU	-1	-0.921	-0.960	32.730	0.012	0.012	0.000	0.000	0.000	0.000
113	A	104	MET	0	-0.053	-0.031	29.598	0.007	0.007	0.000	0.000	0.000	0.000
114	A	105	TRP	0	-0.005	0.006	23.208	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	106	VAL	0	-0.013	-0.024	27.811	0.016	0.016	0.000	0.000	0.000	0.000
116	A	107	PRO	0	-0.021	0.015	22.880	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	108	MET	0	0.016	-0.011	24.372	0.023	0.023	0.000	0.000	0.000	0.000
118	A	109	PRO	0	0.002	-0.003	20.544	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	110	GLY	0	-0.051	-0.035	18.729	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	111	ASP	-1	-0.853	-0.923	19.673	-0.182	-0.182	0.000	0.000	0.000	0.000
121	A	112	ALA	0	-0.012	-0.002	18.690	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	113	ALA	0	-0.015	-0.015	18.840	0.037	0.037	0.000	0.000	0.000	0.000
123	A	114	CYS	0	-0.041	-0.005	19.170	-0.054	-0.054	0.000	0.000	0.000	0.000
124	A	115	VAL	0	0.003	0.011	19.190	0.039	0.039	0.000	0.000	0.000	0.000
125	A	116	TRP	0	0.046	0.018	21.454	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	117	LEU	0	-0.029	-0.013	19.121	0.042	0.042	0.000	0.000	0.000	0.000
127	A	118	SER	0	-0.017	-0.016	23.175	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	119	ASP	-1	-0.934	-0.970	24.464	0.091	0.091	0.000	0.000	0.000	0.000
129	A	120	THR	0	0.003	0.001	22.435	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	121	HIS	0	-0.011	0.001	25.662	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	122	GLU	-1	-0.931	-0.966	18.177	-0.096	-0.096	0.000	0.000	0.000	0.000
132	A	123	GLN	0	-0.031	-0.022	20.800	0.045	0.045	0.000	0.000	0.000	0.000
133	A	124	VAL	0	-0.033	-0.017	15.732	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	125	ASN	0	0.014	-0.006	15.736	0.086	0.086	0.000	0.000	0.000	0.000
135	A	126	LEU	0	-0.043	-0.035	14.742	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	127	LEU	0	0.023	0.022	12.847	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	128	VAL	0	0.021	0.008	15.473	0.096	0.096	0.000	0.000	0.000	0.000
138	A	129	VAL	0	-0.038	-0.032	13.828	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	130	GLU	-1	-0.907	-0.958	17.256	0.288	0.288	0.000	0.000	0.000	0.000
140	A	131	SER	0	-0.004	-0.016	20.309	0.024	0.024	0.000	0.000	0.000	0.000
141	A	132	GLY	0	0.027	0.020	23.388	0.006	0.006	0.000	0.000	0.000	0.000
142	A	133	GLU	-1	-0.912	-0.961	25.952	0.108	0.108	0.000	0.000	0.000	0.000
143	A	134	ASN	0	-0.005	-0.021	28.012	-0.021	-0.021	0.000	0.000	0.000	0.000
144	A	135	ALA	0	-0.023	-0.011	23.137	0.006	0.006	0.000	0.000	0.000	0.000
145	A	136	ALA	0	0.056	0.054	21.135	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	137	LEU	0	-0.045	-0.020	15.037	0.052	0.052	0.000	0.000	0.000	0.000
147	A	138	CYS	0	-0.010	0.001	15.958	-0.082	-0.082	0.000	0.000	0.000	0.000
148	A	139	LEU	0	-0.004	0.000	9.594	0.164	0.164	0.000	0.000	0.000	0.000
149	A	140	LEU	0	-0.025	0.002	9.573	-0.119	-0.119	0.000	0.000	0.000	0.000
150	A	141	ALA	0	0.024	0.011	10.119	-0.246	-0.246	0.000	0.000	0.000	0.000
151	A	142	GLN	0	0.056	0.033	11.305	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	143	PRO	0	0.012	-0.005	8.428	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	144	CYS	0	-0.043	-0.036	8.050	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	145	VAL	0	0.071	0.049	10.436	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	146	VAL	0	0.000	0.009	12.943	0.153	0.153	0.000	0.000	0.000	0.000
156	A	147	ILE	0	0.057	0.022	15.552	-0.053	-0.053	0.000	0.000	0.000	0.000
157	A	148	ALA	0	-0.020	-0.015	17.697	0.082	0.082	0.000	0.000	0.000	0.000
158	A	149	GLY	0	0.000	0.007	19.145	0.034	0.034	0.000	0.000	0.000	0.000
159	A	150	ARG	1	0.918	0.967	13.317	-0.912	-0.912	0.000	0.000	0.000	0.000
160	A	151	ALA	0	0.014	0.007	11.375	-0.109	-0.109	0.000	0.000	0.000	0.000
161	A	152	MET	0	-0.057	-0.025	9.884	0.269	0.269	0.000	0.000	0.000	0.000
162	A	153	GLN	0	-0.026	-0.032	5.111	0.517	0.517	0.000	0.000	0.000	0.000
163	A	154	LEU	0	-0.009	-0.002	5.709	0.364	0.364	0.000	0.000	0.000	0.000
164	A	155	GLY	0	-0.032	-0.018	5.286	-0.394	-0.394	0.000	0.000	0.000	0.000
165	A	156	ASP	-1	-0.816	-0.895	6.791	3.478	3.478	0.000	0.000	0.000	0.000
166	A	157	ALA	0	0.019	0.006	8.468	-0.419	-0.419	0.000	0.000	0.000	0.000
167	A	158	ILE	0	-0.071	-0.040	11.652	0.135	0.135	0.000	0.000	0.000	0.000
168	A	159	LYS	1	0.939	0.995	15.138	-0.446	-0.446	0.000	0.000	0.000	0.000
169	A	160	ILE	0	-0.042	-0.022	17.862	0.027	0.027	0.000	0.000	0.000	0.000
170	A	161	MET	0	0.011	0.007	21.236	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	162	ASN	0	0.086	0.011	24.989	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	163	ASP	-1	-0.833	-0.898	26.502	0.093	0.093	0.000	0.000	0.000	0.000
173	A	164	ARG	1	0.786	0.888	24.139	-0.134	-0.134	0.000	0.000	0.000	0.000
174	A	165	LEU	0	-0.044	-0.009	20.619	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	166	LYS	1	0.936	0.980	24.021	0.032	0.032	0.000	0.000	0.000	0.000
176	A	167	PRO	0	0.022	0.029	23.604	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	168	GLN	0	-0.004	-0.022	18.581	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-8:SER)