FMO DATABASE

FMODB ID: M37ZZ

Calculation Name: 4XPU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4XPU

Chain ID: A

ChEMBL ID:

UniProt ID: P68739

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	208
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2427743.267827
FMO2-HF: Nuclear repulsion	2346929.098378
FMO2-HF: Total energy	-80814.16945
FMO2-MP2: Total energy	-81048.803941

3D Structure Molmil

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.
0.675	0.539	11.562	-3.418	-8.008	-0.016

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 : -0.016 / q_NPA : -0.020

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	LEU	0	0.031	0.005	2.111	-4.076	-1.166	2.140	-1.755	-3.295	-0.011
4	A	4	ALA	0	-0.033	-0.029	1.966	2.133	-1.134	9.396	-2.034	-4.095	-0.005
5	A	5	SER	0	-0.002	-0.005	3.391	1.226	1.307	0.027	0.378	-0.486	0.000
6	A	6	LEU	0	0.056	0.032	5.309	0.451	0.591	-0.001	-0.007	-0.132	0.000
7	A	7	ARG	1	0.892	0.948	6.512	0.701	0.701	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.002	0.003	7.275	0.165	0.165	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.094	0.035	8.959	0.216	0.216	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.023	0.009	10.925	0.069	0.069	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.070	-0.046	12.059	0.075	0.075	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.886	-0.929	13.405	-0.459	-0.459	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.023	0.001	14.931	0.050	0.050	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.033	-0.031	16.698	0.034	0.034	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.044	-0.030	17.920	0.030	0.030	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.035	-0.003	19.135	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.052	-0.006	21.302	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.019	0.014	23.539	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.870	0.913	23.090	0.134	0.134	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.793	-0.871	29.199	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.728	-0.808	32.298	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.828	0.890	29.596	0.085	0.085	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.013	0.010	34.109	0.000	0.000	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.843	-0.919	35.229	-0.046	-0.046	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.806	0.889	37.886	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.912	-0.924	40.430	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	27	PRO	0	-0.030	-0.037	42.211	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.008	-0.008	39.570	0.001	0.001	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.832	-0.902	41.633	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.073	-0.043	39.676	0.004	0.004	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.024	0.002	37.539	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.048	0.004	33.960	0.004	0.004	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.051	-0.014	33.807	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.018	-0.018	29.000	0.003	0.003	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.846	-0.926	29.142	0.053	0.053	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.010	-0.012	23.583	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.013	0.001	25.045	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.067	-0.034	19.843	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.769	-0.879	24.971	0.106	0.106	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.008	-0.011	25.600	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.011	0.009	25.065	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.028	-0.011	21.386	0.020	0.020	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.892	-0.931	20.857	0.339	0.339	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.015	0.002	22.586	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.044	-0.013	21.533	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.904	0.938	23.922	-0.083	-0.083	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.019	0.004	26.218	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.037	-0.005	28.161	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.019	-0.007	28.570	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.017	-0.014	33.016	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.040	0.024	36.145	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.037	-0.021	38.636	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.948	0.995	41.382	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.032	0.021	42.320	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.045	-0.002	44.381	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	SER	0	-0.063	-0.035	46.551	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.024	-0.027	42.456	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.899	-0.946	44.392	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.017	-0.007	40.817	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.013	-0.009	42.135	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.794	-0.866	38.528	0.028	0.028	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.008	-0.002	37.374	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.877	0.952	34.323	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.001	-0.002	31.880	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.041	0.033	28.428	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.820	0.883	27.754	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.012	0.013	21.845	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	ALA	0	0.020	0.015	21.992	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.058	-0.047	17.661	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	70	THR	0	0.018	0.012	15.684	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.011	0.021	10.287	0.046	0.046	0.000	0.000	0.000	0.000
72	A	72	PRO	0	0.070	0.041	11.610	-0.077	-0.077	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.005	-0.026	13.049	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.052	0.035	7.972	0.061	0.061	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.024	0.003	11.518	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.042	-0.023	11.759	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.024	-0.004	8.454	-0.096	-0.096	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.009	0.012	12.953	0.017	0.017	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.017	-0.035	16.314	0.012	0.012	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.015	-0.004	12.531	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.847	0.934	14.719	-0.251	-0.251	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.877	-0.953	17.016	0.068	0.068	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.040	0.010	18.411	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	PRO	0	0.013	-0.002	18.193	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.035	0.030	21.091	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.010	-0.011	23.114	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.001	0.010	22.456	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.037	0.015	25.267	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.007	-0.016	27.075	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	TRP	0	0.029	0.003	28.383	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.959	-0.988	27.347	0.028	0.028	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.072	-0.013	30.886	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.102	-0.040	33.324	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.087	-0.086	35.582	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	GLN	0	0.009	-0.010	38.209	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.894	0.963	32.033	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.037	-0.001	33.869	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.760	-0.897	35.290	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.047	-0.026	33.720	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.001	0.003	30.015	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.031	-0.020	31.955	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.033	-0.005	25.962	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.854	-0.925	29.436	0.028	0.028	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.018	0.006	25.917	0.009	0.009	0.000	0.000	0.000	0.000
105	A	105	HIS	1	0.743	0.848	23.513	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.086	0.061	24.080	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.072	0.031	22.968	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	SER	0	-0.003	0.041	23.446	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.057	-0.005	16.490	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.050	-0.030	17.675	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.814	0.895	10.886	0.076	0.076	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.818	0.912	17.135	0.083	0.083	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.063	0.030	16.063	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	114	GLY	0	-0.056	-0.014	18.368	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.069	0.021	20.727	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.004	0.009	21.634	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.009	-0.007	21.787	0.001	0.001	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.010	0.050	15.318	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.020	-0.005	20.531	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.031	0.014	23.304	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.029	-0.011	19.937	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.043	-0.029	18.156	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.024	-0.005	22.364	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.876	-0.927	25.823	-0.069	-0.069	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.010	0.005	27.411	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.006	0.040	29.471	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.017	-0.038	27.506	0.010	0.010	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.037	-0.009	29.787	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.017	0.009	28.032	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.020	-0.011	28.857	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.024	0.019	27.898	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.884	0.930	29.860	-0.044	-0.044	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.946	0.963	28.555	-0.042	-0.042	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.953	0.989	27.019	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.035	-0.006	21.205	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	CYS	0	-0.044	-0.016	22.442	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.101	0.057	24.893	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.891	0.926	27.481	0.048	0.048	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.035	0.014	31.119	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.881	-0.932	34.558	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.068	-0.038	37.722	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.003	0.014	38.272	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.062	0.038	41.340	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.044	-0.038	44.085	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.817	-0.910	45.914	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	PRO	0	-0.062	-0.048	45.158	0.000	0.000	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.004	-0.002	44.168	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.015	0.033	42.884	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.011	-0.024	38.778	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.030	0.027	37.659	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.027	0.021	34.907	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.089	-0.043	28.090	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	MET	0	0.016	0.009	30.812	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.831	-0.941	24.146	-0.073	-0.073	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.863	0.940	21.438	0.103	0.103	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.028	0.022	27.007	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.859	-0.921	25.616	-0.118	-0.118	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.007	-0.009	29.459	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.050	-0.025	25.055	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.022	-0.031	28.511	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	TRP	0	-0.001	0.002	31.038	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	VAL	0	-0.055	-0.015	33.165	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	TRP	0	0.099	0.040	35.462	0.000	0.000	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.807	0.903	38.493	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.022	-0.017	40.131	0.000	0.000	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.917	0.946	41.869	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.047	0.020	43.761	0.000	0.000	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.950	0.961	44.989	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.020	0.023	40.601	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.012	-0.001	36.503	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	PRO	0	0.024	0.024	35.874	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.035	-0.005	34.323	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.021	-0.025	30.219	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.023	0.023	30.760	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	ALA	0	-0.009	-0.011	28.067	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.012	0.036	28.186	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.017	-0.007	26.195	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	HIS	0	0.045	0.002	25.517	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.824	0.926	27.436	0.066	0.066	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.022	0.020	30.472	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.008	-0.024	31.355	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	VAL	0	0.006	-0.018	31.770	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.825	-0.909	33.292	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.028	-0.070	36.328	0.005	0.005	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.036	-0.010	33.000	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.031	-0.019	35.029	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.019	0.018	37.451	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	TRP	0	0.049	0.013	37.173	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.002	-0.013	35.400	0.004	0.004	0.000	0.000	0.000	0.000
190	A	190	GLN	0	-0.034	-0.030	38.454	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.913	0.976	41.876	0.022	0.022	0.000	0.000	0.000	0.000
192	A	192	CYS	0	-0.014	0.007	39.823	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.051	0.006	39.072	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	LYS	1	1.056	1.028	43.425	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	195	GLY	0	-0.003	0.001	46.071	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	TYR	0	-0.063	-0.031	42.470	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.852	0.915	34.622	-0.022	-0.022	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.009	0.027	35.140	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	199	PRO	0	0.042	0.023	36.562	0.000	0.000	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.765	-0.885	38.391	0.018	0.018	0.000	0.000	0.000	0.000
201	A	201	PRO	0	0.056	0.035	35.960	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	THR	0	0.037	-0.002	32.463	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.796	0.900	35.087	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	204	TRP	0	0.008	-0.009	37.938	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	ALA	0	-0.020	-0.007	33.051	0.004	0.004	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.822	-0.919	32.973	0.045	0.045	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.117	-0.043	34.853	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.066	-0.003	35.187	0.008	0.008	0.000	0.000	0.000	0.000

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