FMO DATABASE

FMODB ID: G6M51

Calculation Name: 4M85-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M85

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2167765.974615
FMO2-HF: Nuclear repulsion	2092031.698225
FMO2-HF: Total energy	-75734.276389
FMO2-MP2: Total energy	-75954.180792

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:-2:SER)

Summations of interaction energy for fragment #1(A:-2: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.
-33.588	-32.94	21.402	-10.27	-11.78	-0.062

Interaction energy analysis for fragmet #1(A:-2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	0	ALA	0	-0.018	-0.012	3.697	-0.132	2.670	-0.008	-1.539	-1.256	0.008
4	A	1	MET	0	-0.021	-0.017	5.932	-0.278	-0.278	0.000	0.000	0.000	0.000
5	A	2	ILE	0	-0.007	0.009	8.221	0.202	0.202	0.000	0.000	0.000	0.000
6	A	3	ARG	1	0.685	0.793	8.509	-0.906	-0.906	0.000	0.000	0.000	0.000
7	A	4	GLN	0	0.031	0.010	12.619	0.020	0.020	0.000	0.000	0.000	0.000
8	A	5	ALA	0	-0.010	0.012	13.741	0.080	0.080	0.000	0.000	0.000	0.000
9	A	6	ARG	1	0.942	0.966	8.409	-0.915	-0.915	0.000	0.000	0.000	0.000
10	A	7	PRO	0	0.067	0.032	15.561	0.012	0.012	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.892	-0.953	13.581	0.472	0.472	0.000	0.000	0.000	0.000
12	A	9	ASP	-1	-0.780	-0.847	12.052	0.767	0.767	0.000	0.000	0.000	0.000
13	A	10	ARG	1	0.899	0.935	14.666	-0.345	-0.345	0.000	0.000	0.000	0.000
14	A	11	PHE	0	0.035	0.031	16.582	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	12	ASP	-1	-0.904	-0.947	12.806	0.442	0.442	0.000	0.000	0.000	0.000
16	A	13	ILE	0	-0.001	-0.007	15.938	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	14	ALA	0	0.069	0.039	17.921	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	15	LYS	1	0.842	0.917	16.085	-0.322	-0.322	0.000	0.000	0.000	0.000
19	A	16	LEU	0	-0.054	-0.033	15.632	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	17	VAL	0	0.024	0.010	20.054	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	18	TYR	0	0.063	0.036	23.204	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	19	MET	0	-0.087	-0.050	20.467	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	20	VAL	0	0.009	0.019	23.480	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	21	TRP	0	0.046	-0.001	26.050	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.819	-0.908	27.951	0.029	0.029	0.000	0.000	0.000	0.000
26	A	23	ASP	-1	-0.947	-0.968	26.946	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	24	MET	0	-0.085	-0.054	30.075	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	25	GLU	-1	-0.974	-0.981	32.318	0.004	0.004	0.000	0.000	0.000	0.000
29	A	26	LEU	0	-0.006	0.013	31.471	0.000	0.000	0.000	0.000	0.000	0.000
30	A	27	GLU	-1	-0.849	-0.928	34.592	0.026	0.026	0.000	0.000	0.000	0.000
31	A	28	LEU	0	-0.001	0.005	31.937	0.001	0.001	0.000	0.000	0.000	0.000
32	A	29	VAL	0	-0.058	-0.032	30.155	0.006	0.006	0.000	0.000	0.000	0.000
33	A	30	LYS	1	0.810	0.903	32.600	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	31	HIS	0	-0.064	-0.025	35.453	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	32	LEU	0	-0.033	0.012	33.954	0.002	0.002	0.000	0.000	0.000	0.000
36	A	33	PRO	0	-0.003	0.000	32.612	0.000	0.000	0.000	0.000	0.000	0.000
37	A	34	LYS	1	0.876	0.908	27.698	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	35	ASP	-1	-0.951	-0.964	27.411	0.132	0.132	0.000	0.000	0.000	0.000
39	A	36	MET	0	-0.001	0.009	27.943	0.012	0.012	0.000	0.000	0.000	0.000
40	A	37	VAL	0	0.010	0.001	28.185	0.005	0.005	0.000	0.000	0.000	0.000
41	A	38	LEU	0	-0.035	-0.015	22.538	0.005	0.005	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.783	-0.865	24.886	0.159	0.159	0.000	0.000	0.000	0.000
43	A	40	ALA	0	0.019	0.004	26.500	0.008	0.008	0.000	0.000	0.000	0.000
44	A	41	ILE	0	-0.012	-0.005	23.342	0.004	0.004	0.000	0.000	0.000	0.000
45	A	42	GLU	-1	-0.897	-0.961	21.124	0.244	0.244	0.000	0.000	0.000	0.000
46	A	43	LYS	1	0.811	0.886	23.305	-0.128	-0.128	0.000	0.000	0.000	0.000
47	A	44	SER	0	0.000	-0.002	25.964	0.000	0.000	0.000	0.000	0.000	0.000
48	A	45	CYS	0	-0.116	-0.045	21.186	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	46	VAL	0	-0.097	-0.061	21.054	0.017	0.017	0.000	0.000	0.000	0.000
50	A	47	ASP	-1	-0.842	-0.921	23.887	0.177	0.177	0.000	0.000	0.000	0.000
51	A	48	ALA	0	-0.005	0.001	27.536	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	49	THR	0	-0.093	-0.036	27.501	0.005	0.005	0.000	0.000	0.000	0.000
53	A	50	TYR	0	0.029	-0.007	27.358	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	51	ARG	1	0.803	0.872	27.537	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	52	THR	0	0.011	0.000	23.377	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	53	PHE	0	-0.015	0.013	23.050	0.021	0.021	0.000	0.000	0.000	0.000
57	A	54	TYR	0	0.068	0.012	18.609	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	55	GLN	0	-0.032	-0.012	19.510	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	56	HIS	1	0.770	0.891	21.864	-0.121	-0.121	0.000	0.000	0.000	0.000
60	A	57	ILE	0	0.003	0.007	17.258	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.006	0.023	15.917	0.024	0.024	0.000	0.000	0.000	0.000
62	A	59	VAL	0	0.013	-0.006	11.348	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	60	TYR	0	-0.010	-0.020	9.475	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	61	GLU	-1	-0.829	-0.899	5.421	1.753	1.753	0.000	0.000	0.000	0.000
65	A	62	VAL	0	-0.006	-0.032	5.549	-0.367	-0.367	0.000	0.000	0.000	0.000
66	A	63	GLU	-1	-0.849	-0.913	1.866	-31.714	-34.735	19.030	-9.156	-6.853	-0.072
67	A	64	ASN	0	-0.047	-0.027	2.464	-1.647	-0.952	2.376	0.487	-3.558	0.002
68	A	65	LYS	1	0.999	1.011	4.349	-2.074	-1.902	0.004	-0.062	-0.113	0.000
69	A	66	VAL	0	0.023	0.023	7.590	-0.029	-0.029	0.000	0.000	0.000	0.000
70	A	67	ALA	0	-0.017	-0.011	9.779	-0.145	-0.145	0.000	0.000	0.000	0.000
71	A	68	GLY	0	-0.005	-0.025	11.459	-0.117	-0.117	0.000	0.000	0.000	0.000
72	A	69	CYS	0	-0.011	-0.001	13.957	0.071	0.071	0.000	0.000	0.000	0.000
73	A	70	ILE	0	-0.043	-0.007	16.657	-0.041	-0.041	0.000	0.000	0.000	0.000
74	A	71	ILE	0	0.028	0.019	19.774	0.023	0.023	0.000	0.000	0.000	0.000
75	A	72	SER	0	-0.002	-0.006	22.603	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	73	TYR	0	-0.052	-0.053	25.110	0.010	0.010	0.000	0.000	0.000	0.000
77	A	74	SER	0	-0.025	-0.030	27.911	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	75	GLY	0	0.054	0.007	31.447	0.004	0.004	0.000	0.000	0.000	0.000
79	A	76	GLU	-1	-0.851	-0.888	34.111	0.042	0.042	0.000	0.000	0.000	0.000
80	A	77	ASN	0	-0.064	-0.041	33.376	0.005	0.005	0.000	0.000	0.000	0.000
81	A	78	GLU	-1	-0.750	-0.843	33.029	0.037	0.037	0.000	0.000	0.000	0.000
82	A	79	LEU	0	0.044	0.003	34.011	0.005	0.005	0.000	0.000	0.000	0.000
83	A	80	LYS	1	0.860	0.935	34.033	-0.062	-0.062	0.000	0.000	0.000	0.000
84	A	81	TYR	0	-0.029	-0.023	30.419	0.009	0.009	0.000	0.000	0.000	0.000
85	A	82	GLU	-1	-0.712	-0.805	32.249	0.070	0.070	0.000	0.000	0.000	0.000
86	A	83	LYS	1	0.860	0.906	33.828	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	84	ALA	0	-0.005	-0.001	31.855	0.001	0.001	0.000	0.000	0.000	0.000
88	A	85	TRP	0	0.059	0.021	28.564	0.008	0.008	0.000	0.000	0.000	0.000
89	A	86	GLU	-1	-0.868	-0.927	33.125	0.063	0.063	0.000	0.000	0.000	0.000
90	A	87	LEU	0	-0.093	-0.050	33.315	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	88	LEU	0	-0.021	0.023	29.101	0.006	0.006	0.000	0.000	0.000	0.000
92	A	89	ASP	-1	-0.903	-0.943	31.675	0.113	0.113	0.000	0.000	0.000	0.000
93	A	90	LEU	0	-0.051	-0.028	30.722	0.006	0.006	0.000	0.000	0.000	0.000
94	A	91	PRO	0	0.044	0.018	33.408	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	92	GLU	-1	-0.860	-0.957	36.409	0.064	0.064	0.000	0.000	0.000	0.000
96	A	93	GLU	-1	-0.951	-0.985	37.637	0.059	0.059	0.000	0.000	0.000	0.000
97	A	94	ILE	0	0.039	0.006	32.136	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	95	LYS	1	0.892	0.963	36.295	-0.086	-0.086	0.000	0.000	0.000	0.000
99	A	96	GLN	0	-0.055	-0.015	38.230	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	97	TYR	0	-0.030	-0.022	37.396	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	98	GLY	0	-0.021	0.012	39.186	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	99	THR	0	-0.103	-0.075	35.183	0.002	0.002	0.000	0.000	0.000	0.000
103	A	100	PRO	0	0.012	-0.006	31.303	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.009	-0.007	30.071	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	102	PRO	0	0.000	0.011	34.441	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	103	VAL	0	-0.043	-0.011	37.374	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	104	LYS	1	0.807	0.908	36.374	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	105	GLU	-1	-0.840	-0.923	31.907	0.024	0.024	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.030	-0.005	33.464	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	107	LYS	1	0.847	0.904	35.555	0.007	0.007	0.000	0.000	0.000	0.000
111	A	108	ASP	-1	-0.839	-0.939	36.414	0.022	0.022	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.852	-0.910	37.370	0.002	0.002	0.000	0.000	0.000	0.000
113	A	110	GLU	-1	-0.768	-0.855	33.438	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	111	TYR	0	-0.004	0.000	25.577	0.007	0.007	0.000	0.000	0.000	0.000
115	A	112	TYR	0	-0.027	-0.023	29.675	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	113	ILE	0	-0.035	-0.039	24.310	0.009	0.009	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.786	-0.849	26.342	0.063	0.063	0.000	0.000	0.000	0.000
118	A	115	THR	0	0.007	-0.010	21.916	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	116	ILE	0	-0.030	-0.025	20.140	0.004	0.004	0.000	0.000	0.000	0.000
120	A	117	ALA	0	0.037	0.037	19.581	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	118	THR	0	-0.061	-0.045	15.104	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	119	PHE	0	0.097	0.056	13.679	-0.046	-0.046	0.000	0.000	0.000	0.000
123	A	120	ALA	0	0.016	-0.008	16.264	-0.052	-0.052	0.000	0.000	0.000	0.000
124	A	121	ALA	0	0.012	0.015	14.036	-0.036	-0.036	0.000	0.000	0.000	0.000
125	A	122	TYR	0	0.005	-0.014	8.184	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	123	ARG	1	0.894	0.952	13.820	0.043	0.043	0.000	0.000	0.000	0.000
127	A	124	GLY	0	0.021	0.011	16.995	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	125	ARG	1	0.923	0.965	9.986	0.721	0.721	0.000	0.000	0.000	0.000
129	A	126	GLY	0	0.021	0.001	15.416	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	127	ILE	0	-0.004	0.002	11.996	0.001	0.001	0.000	0.000	0.000	0.000
131	A	128	ALA	0	0.093	0.047	15.584	0.029	0.029	0.000	0.000	0.000	0.000
132	A	129	THR	0	0.011	0.006	18.872	0.010	0.010	0.000	0.000	0.000	0.000
133	A	130	LYS	1	0.897	0.967	14.262	0.501	0.501	0.000	0.000	0.000	0.000
134	A	131	LEU	0	0.004	0.012	14.441	0.008	0.008	0.000	0.000	0.000	0.000
135	A	132	LEU	0	0.030	0.020	17.681	0.017	0.017	0.000	0.000	0.000	0.000
136	A	133	THR	0	-0.051	-0.045	20.276	0.007	0.007	0.000	0.000	0.000	0.000
137	A	134	SER	0	-0.023	-0.006	17.403	0.011	0.011	0.000	0.000	0.000	0.000
138	A	135	LEU	0	0.025	0.014	19.377	0.014	0.014	0.000	0.000	0.000	0.000
139	A	136	LEU	0	-0.026	0.000	21.299	0.008	0.008	0.000	0.000	0.000	0.000
140	A	137	GLU	-1	-0.996	-1.001	21.309	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	138	SER	0	-0.045	-0.025	21.325	0.011	0.011	0.000	0.000	0.000	0.000
142	A	139	ASN	0	0.020	-0.001	23.111	0.005	0.005	0.000	0.000	0.000	0.000
143	A	140	THR	0	0.026	0.015	26.931	0.001	0.001	0.000	0.000	0.000	0.000
144	A	141	HIS	0	-0.079	-0.034	29.517	0.000	0.000	0.000	0.000	0.000	0.000
145	A	142	VAL	0	-0.009	0.005	29.353	0.005	0.005	0.000	0.000	0.000	0.000
146	A	143	LYS	1	0.802	0.913	31.996	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	144	TRP	0	0.031	0.015	24.659	0.008	0.008	0.000	0.000	0.000	0.000
148	A	145	SER	0	-0.066	-0.063	30.562	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	146	LEU	0	0.007	0.013	27.244	0.004	0.004	0.000	0.000	0.000	0.000
150	A	147	ASN	0	0.037	0.021	30.412	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	148	CYS	0	-0.043	-0.015	30.614	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	149	ASP	-1	-0.739	-0.854	31.184	-0.034	-0.034	0.000	0.000	0.000	0.000
153	A	150	ILE	0	-0.027	-0.017	33.006	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	151	ASN	0	-0.082	-0.044	34.491	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	152	ASN	0	-0.018	0.000	27.446	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	153	GLU	-1	-0.769	-0.889	31.327	-0.091	-0.091	0.000	0.000	0.000	0.000
157	A	154	ALA	0	0.009	0.000	27.574	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	155	ALA	0	0.010	0.012	27.045	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	156	LEU	0	0.055	0.032	28.037	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	157	LYS	1	0.777	0.874	30.265	0.097	0.097	0.000	0.000	0.000	0.000
161	A	158	LEU	0	-0.026	-0.009	23.092	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	159	TYR	0	0.044	-0.007	25.103	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	160	LYS	1	0.894	0.951	28.831	0.057	0.057	0.000	0.000	0.000	0.000
164	A	161	LYS	1	0.905	0.968	26.300	0.174	0.174	0.000	0.000	0.000	0.000
165	A	162	VAL	0	-0.057	-0.032	24.779	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	163	GLY	0	0.026	0.021	28.198	0.005	0.005	0.000	0.000	0.000	0.000
167	A	164	PHE	0	-0.016	-0.001	27.340	0.007	0.007	0.000	0.000	0.000	0.000
168	A	165	ILE	0	-0.026	-0.024	32.513	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	166	SER	0	-0.013	-0.028	36.192	0.002	0.002	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.832	-0.899	37.905	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	168	GLY	0	0.035	0.026	39.670	0.004	0.004	0.000	0.000	0.000	0.000
172	A	169	GLN	0	-0.009	-0.004	39.184	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	170	ILE	0	0.011	0.011	36.802	0.002	0.002	0.000	0.000	0.000	0.000
174	A	171	GLU	-1	-0.830	-0.906	38.591	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	172	LEU	0	-0.017	-0.009	34.512	0.003	0.003	0.000	0.000	0.000	0.000
176	A	173	TYR	0	0.057	0.015	34.578	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	174	LYS	1	0.840	0.912	38.093	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	175	HIS	0	0.036	0.036	34.938	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	176	MET	0	-0.021	-0.009	38.082	0.003	0.003	0.000	0.000	0.000	0.000
180	A	177	TYR	0	0.045	0.016	31.672	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	178	HIS	0	-0.065	-0.053	34.743	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	179	HIS	1	0.808	0.898	34.419	0.006	0.006	0.000	0.000	0.000	0.000
183	A	180	LEU	0	-0.074	-0.041	31.487	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	181	ILE	0	0.046	0.010	33.377	0.005	0.005	0.000	0.000	0.000	0.000
185	A	182	VAL	0	0.016	0.019	29.356	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-2:SER)