FMO DATABASE

FMODB ID: JLQ79

Calculation Name: 1V5X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V5X

Chain ID: A

ChEMBL ID:

UniProt ID: P83825

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2195174.231935
FMO2-HF: Nuclear repulsion	2120747.900601
FMO2-HF: Total energy	-74426.331335
FMO2-MP2: Total energy	-74648.050259

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.
-13.08	-3.802	12.219	-5.274	-16.225	-0.041

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 : -0.032 / q_NPA : -0.008

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	VAL	0	0.006	0.000	2.665	-4.092	-0.440	0.848	-1.909	-2.592	-0.013
4	A	4	LYS	1	0.740	0.820	4.806	0.228	0.302	-0.001	-0.009	-0.064	0.000
5	A	5	ILE	0	0.003	0.000	8.316	-0.158	-0.158	0.000	0.000	0.000	0.000
6	A	6	CYM	-1	-0.769	-0.798	11.012	0.100	0.100	0.000	0.000	0.000	0.000
7	A	7	GLY	0	-0.006	-0.040	13.902	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.043	-0.020	14.744	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.017	-0.025	18.331	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.792	0.857	21.121	0.179	0.179	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.053	0.021	20.903	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.848	-0.906	20.960	-0.173	-0.173	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.765	-0.868	17.546	-0.218	-0.218	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.001	0.004	16.523	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.047	0.022	16.306	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.063	-0.015	15.651	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.028	0.004	12.362	-0.072	-0.072	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.826	-0.917	12.372	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.052	-0.030	13.278	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.084	-0.042	11.186	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.003	0.014	8.594	-0.193	-0.193	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.043	-0.022	7.956	-0.235	-0.235	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.028	0.004	5.007	0.463	0.463	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.031	-0.014	9.330	0.175	0.175	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.018	0.008	10.971	-0.145	-0.145	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.011	0.010	13.760	0.062	0.062	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.010	0.004	15.504	-0.048	-0.048	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.013	-0.010	18.875	0.021	0.021	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.051	0.038	21.037	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.023	0.021	23.567	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.008	-0.014	25.250	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.009	0.009	27.617	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.006	0.006	21.836	-0.014	-0.014	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.858	0.907	21.091	0.110	0.110	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.732	0.837	18.382	0.132	0.132	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.870	0.960	21.998	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.008	0.005	22.020	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.005	0.001	24.986	0.010	0.010	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.052	0.020	26.225	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.808	-0.925	26.831	0.023	0.023	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.021	-0.004	26.859	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.006	-0.010	22.592	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.853	0.926	23.264	-0.050	-0.050	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.022	-0.012	25.521	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.039	-0.023	20.637	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.015	0.004	21.436	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.863	-0.915	22.493	0.058	0.058	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.040	-0.016	24.151	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.041	0.001	17.487	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.047	0.020	18.998	0.020	0.020	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.033	-0.026	19.378	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.062	-0.038	14.916	0.039	0.039	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.039	0.041	12.671	0.036	0.036	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.041	-0.025	12.893	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.832	0.907	14.408	-0.147	-0.147	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.000	-0.004	13.334	0.034	0.034	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.055	0.024	16.661	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.053	-0.033	16.763	0.026	0.026	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.019	-0.007	19.620	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.845	0.910	21.946	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.843	-0.923	24.517	0.046	0.046	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.025	-0.018	26.052	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.033	0.028	28.073	0.010	0.010	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.034	0.003	28.469	0.002	0.002	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.874	-0.943	29.546	0.081	0.081	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.896	-0.938	30.003	0.051	0.051	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.014	-0.006	24.401	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.005	-0.002	26.563	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.860	0.927	28.239	-0.057	-0.057	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.005	-0.007	26.785	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.044	-0.002	20.780	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.839	-0.888	25.320	0.090	0.090	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.868	-0.923	28.104	0.050	0.050	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.022	-0.018	24.458	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.733	0.841	24.592	-0.095	-0.095	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.023	0.009	20.235	0.004	0.004	0.000	0.000	0.000	0.000
77	A	77	GLN	0	0.019	-0.004	18.310	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.021	-0.015	15.017	0.035	0.035	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.049	0.034	18.306	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.029	-0.037	14.332	0.070	0.070	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.021	0.019	17.865	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	82	HIS	0	0.025	-0.008	15.416	0.040	0.040	0.000	0.000	0.000	0.000
83	A	83	GLY	0	-0.032	-0.018	20.078	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.939	-0.956	22.475	0.103	0.103	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.724	-0.866	23.029	0.107	0.107	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.027	0.040	24.991	0.011	0.011	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.040	0.014	24.894	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.851	-0.944	25.933	0.125	0.125	0.000	0.000	0.000	0.000
89	A	89	TRP	0	-0.025	-0.024	27.001	0.001	0.001	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.009	0.012	22.166	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.819	-0.907	23.884	0.213	0.213	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.061	-0.022	25.969	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.002	-0.015	22.877	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.037	0.000	22.503	0.010	0.010	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.757	0.874	23.438	-0.146	-0.146	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.053	-0.018	25.249	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	TYR	0	0.007	0.008	21.178	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.031	-0.009	17.018	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.025	0.032	17.931	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.046	-0.028	12.232	0.067	0.067	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.828	0.912	15.716	-0.184	-0.184	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.027	-0.005	15.692	0.039	0.039	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.023	0.005	16.270	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.018	0.011	16.836	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.006	-0.016	13.883	0.000	0.000	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.877	-0.937	18.109	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.006	-0.002	19.778	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	PRO	0	-0.047	-0.020	17.867	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.027	0.009	15.251	0.013	0.013	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.935	0.975	17.339	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.005	-0.007	17.709	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.895	-0.940	18.683	0.110	0.110	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.031	0.007	17.139	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.036	-0.021	16.534	0.034	0.034	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.879	-0.933	17.484	0.200	0.200	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.030	-0.030	19.443	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.016	0.014	19.529	0.037	0.037	0.000	0.000	0.000	0.000
118	A	118	ALA	0	-0.011	-0.003	17.154	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	GLN	0	0.001	-0.005	15.370	0.075	0.075	0.000	0.000	0.000	0.000
120	A	120	ALA	0	-0.055	-0.033	10.989	0.107	0.107	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.014	0.019	11.860	-0.091	-0.091	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.009	-0.001	11.369	0.098	0.098	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.032	0.013	10.993	-0.094	-0.094	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.727	-0.871	12.447	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.033	0.007	14.886	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.786	0.884	17.369	0.045	0.045	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.865	0.918	20.649	0.109	0.109	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.072	0.065	18.871	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.027	0.021	17.188	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.045	-0.043	18.225	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.035	0.000	17.444	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.883	-0.909	17.136	-0.176	-0.176	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.014	0.013	14.907	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.046	-0.037	11.372	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.002	0.009	14.386	-0.047	-0.047	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.907	0.922	9.750	0.545	0.545	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.013	-0.003	11.708	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	TRP	0	0.015	-0.001	14.271	0.023	0.023	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.104	0.056	10.249	0.037	0.037	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.920	0.965	11.423	0.291	0.291	0.000	0.000	0.000	0.000
141	A	141	PRO	0	-0.010	-0.002	13.119	0.024	0.024	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.049	0.038	12.888	0.018	0.018	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.005	0.004	7.115	0.047	0.047	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.032	-0.016	10.787	0.029	0.029	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.036	-0.032	13.738	0.027	0.027	0.000	0.000	0.000	0.000
146	A	146	GLY	0	-0.004	0.005	11.491	0.022	0.022	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.787	0.895	11.733	-0.274	-0.274	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.935	0.967	8.976	-0.886	-0.886	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.016	0.014	7.990	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.024	-0.017	6.776	0.438	0.438	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.021	-0.003	5.776	-0.427	-0.427	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.074	0.023	8.113	0.047	0.047	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.027	0.014	10.782	-0.058	-0.058	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.003	-0.003	12.713	-0.042	-0.042	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.058	-0.013	6.641	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.017	0.006	10.035	0.043	0.043	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.024	0.018	9.490	-0.155	-0.155	0.000	0.000	0.000	0.000
158	A	158	GLU	-1	-0.856	-0.926	10.541	-0.734	-0.734	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.026	0.014	10.576	-0.096	-0.096	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.025	0.018	4.765	-0.122	-0.049	-0.001	-0.001	-0.071	0.000
161	A	161	GLU	-1	-0.805	-0.894	6.352	-1.198	-1.198	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.891	-0.927	7.713	-0.609	-0.609	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.006	-0.017	4.940	0.073	0.073	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.012	0.004	2.539	-2.088	-0.812	1.751	-0.612	-2.415	-0.001
165	A	165	ALA	0	0.007	0.004	3.717	-0.027	0.131	0.000	0.035	-0.194	0.000
166	A	166	LEU	0	-0.087	-0.047	5.695	0.249	0.249	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.880	0.956	2.492	0.359	0.793	0.756	-0.389	-0.801	0.000
168	A	168	PRO	0	0.033	0.033	2.364	-0.940	-0.328	2.251	-0.337	-2.525	-0.001
169	A	169	TYR	0	-0.006	-0.005	2.559	-3.340	-1.188	0.940	-1.397	-1.695	-0.020
170	A	170	ALA	0	-0.009	-0.015	2.994	0.981	1.359	1.858	-0.884	-1.351	0.000
171	A	171	LEU	0	0.018	0.010	2.462	-1.439	-1.708	3.220	0.509	-3.460	-0.005
172	A	172	ASP	-1	-0.780	-0.897	4.787	-0.484	-0.457	0.000	-0.016	-0.012	0.000
173	A	173	LEU	0	-0.008	0.001	6.490	-0.104	-0.104	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.044	0.015	10.034	0.048	0.048	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.001	-0.024	13.710	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	176	GLY	0	-0.013	0.002	12.457	0.006	0.006	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.006	-0.021	11.143	-0.057	-0.057	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.718	-0.795	14.009	-0.169	-0.169	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.863	-0.910	17.416	-0.274	-0.274	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.009	0.007	20.932	0.021	0.021	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.076	-0.030	20.442	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.043	0.016	19.750	0.020	0.020	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.023	0.008	20.579	0.006	0.006	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.790	0.864	15.109	0.196	0.196	0.000	0.000	0.000	0.000
185	A	185	SER	0	-0.012	-0.015	17.243	0.010	0.010	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.021	-0.009	16.586	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.933	-0.963	16.826	-0.523	-0.523	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.969	0.985	14.490	0.334	0.334	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.010	0.003	11.505	-0.144	-0.144	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.961	0.982	11.637	0.256	0.256	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.015	0.014	12.213	-0.106	-0.106	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.017	-0.006	7.156	-0.118	-0.118	0.000	0.000	0.000	0.000
193	A	193	PHE	0	0.048	0.009	6.880	-0.429	-0.429	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.006	0.008	8.165	-0.105	-0.105	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.747	0.845	8.854	1.040	1.040	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.006	-0.009	2.392	-0.948	-0.237	0.597	-0.264	-1.045	-0.001
197	A	197	ALA	0	-0.003	0.007	5.569	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.004	-0.003	7.443	0.339	0.339	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.080	-0.028	6.641	0.235	0.235	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.869	0.942	5.632	0.713	0.713	0.000	0.000	0.000	0.000

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