FMO DATABASE

FMODB ID: 2JVZR

Calculation Name: 3SIR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3SIR

Chain ID: A

ChEMBL ID:

UniProt ID: O01382

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:

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	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2655832.682406
FMO2-HF: Nuclear repulsion	2567952.767831
FMO2-HF: Total energy	-87879.914575
FMO2-MP2: Total energy	-88131.554727

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:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

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.
-3.252	1.514	0.088	-2.381	-2.472	0.005

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.001

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	GLY	0	0.033	0.014	3.547	-2.342	0.696	-0.025	-1.601	-1.413	0.000
4	A	4	SER	0	-0.032	-0.058	3.351	-0.356	0.213	0.015	-0.183	-0.400	0.001
5	A	5	VAL	0	-0.071	0.034	3.454	0.179	1.366	0.099	-0.596	-0.690	0.004
6	A	6	THR	0	-0.025	0.013	5.760	-0.824	-0.852	-0.001	-0.001	0.031	0.000
7	A	7	ASP	-1	-0.865	-1.016	9.424	1.129	1.129	0.000	0.000	0.000	0.000
8	A	8	ARG	1	1.014	1.026	12.372	-0.597	-0.597	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.137	-0.015	14.938	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.060	-0.017	12.862	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.092	0.057	8.772	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.947	-0.964	9.721	-0.301	-0.301	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.152	-0.155	12.694	0.014	0.014	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.013	-0.006	16.341	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.099	-0.033	17.777	0.011	0.011	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.971	0.970	18.285	0.052	0.052	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.056	-0.002	22.000	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.914	0.980	25.112	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.032	-0.001	28.561	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.861	0.937	22.148	0.045	0.045	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.064	0.021	26.023	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.014	0.016	28.617	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.002	0.003	29.719	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.022	-0.011	31.261	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.035	0.015	32.607	0.003	0.003	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.010	-0.013	34.945	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.042	-0.113	37.387	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	HIS	1	0.839	0.942	39.404	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.816	-0.898	41.249	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.053	-0.043	44.418	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.005	0.005	47.512	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	43	ASN	0	0.014	-0.011	38.882	0.001	0.001	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.076	0.032	38.252	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.860	-0.937	34.676	-0.019	-0.019	0.000	0.000	0.000	0.000
35	A	46	CYM	-1	-0.826	-0.829	34.409	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.916	-0.940	36.115	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	48	ASN	0	-0.042	-0.041	32.232	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	49	LEU	0	0.030	0.020	28.878	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.031	0.002	30.824	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.929	0.974	32.183	0.031	0.031	0.000	0.000	0.000	0.000
41	A	52	VAL	0	-0.009	-0.001	26.080	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	53	LEU	0	0.007	-0.009	26.661	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.961	0.987	28.692	0.023	0.023	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.021	-0.015	26.860	0.003	0.003	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.092	-0.037	22.574	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.915	-0.951	25.112	-0.049	-0.049	0.000	0.000	0.000	0.000
47	A	58	PHE	0	-0.063	-0.038	24.428	0.006	0.006	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.923	-0.962	29.324	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.069	-0.032	31.732	0.004	0.004	0.000	0.000	0.000	0.000
50	A	61	THR	0	-0.034	-0.004	34.126	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	62	VAL	0	0.039	0.005	36.548	0.001	0.001	0.000	0.000	0.000	0.000
52	A	63	TYR	0	-0.022	-0.008	37.621	0.000	0.000	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.971	0.971	40.537	0.004	0.004	0.000	0.000	0.000	0.000
54	A	65	ASP	-1	-0.737	-0.850	42.784	0.009	0.009	0.000	0.000	0.000	0.000
55	A	66	CYS	0	-0.089	-0.054	43.491	0.000	0.000	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.879	0.946	45.937	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	68	TYR	0	0.110	0.047	36.912	0.000	0.000	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.879	0.919	42.011	-0.018	-0.018	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.796	-0.893	43.352	0.015	0.015	0.000	0.000	0.000	0.000
60	A	71	ILE	0	-0.006	0.010	37.878	0.001	0.001	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.067	-0.038	37.994	0.002	0.002	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.999	1.004	38.957	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	74	THR	0	0.013	0.014	38.515	0.001	0.001	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.017	0.004	34.224	0.001	0.001	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.985	-0.985	36.334	0.034	0.034	0.000	0.000	0.000	0.000
66	A	77	TYR	0	-0.010	-0.030	37.926	0.002	0.002	0.000	0.000	0.000	0.000
67	A	78	SER	0	0.022	-0.007	34.741	0.001	0.001	0.000	0.000	0.000	0.000
68	A	79	ALA	0	-0.023	-0.004	33.591	0.001	0.001	0.000	0.000	0.000	0.000
69	A	80	SER	0	-0.029	-0.008	34.663	0.003	0.003	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.041	0.009	35.135	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	82	ASN	0	0.045	0.046	33.571	0.006	0.006	0.000	0.000	0.000	0.000
72	A	83	HIS	0	-0.017	-0.053	29.854	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.029	-0.044	29.233	0.005	0.005	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.908	-0.944	28.842	0.022	0.022	0.000	0.000	0.000	0.000
75	A	86	SER	0	-0.060	-0.043	27.657	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	87	ASP	-1	-0.750	-0.859	22.557	0.001	0.001	0.000	0.000	0.000	0.000
77	A	88	CYS	0	-0.115	-0.063	22.770	0.011	0.011	0.000	0.000	0.000	0.000
78	A	89	ILE	0	0.012	0.005	24.752	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.014	0.010	25.208	0.004	0.004	0.000	0.000	0.000	0.000
80	A	91	VAL	0	0.013	0.013	27.905	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.007	-0.009	29.629	0.001	0.001	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.036	-0.008	31.703	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	94	LEU	0	0.051	0.019	32.568	0.000	0.000	0.000	0.000	0.000	0.000
84	A	95	SER	0	0.001	-0.005	35.895	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	HIS	0	-0.066	-0.053	38.123	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.041	-0.004	40.589	0.001	0.001	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.929	-0.935	41.378	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	99	MET	0	-0.026	-0.024	44.449	0.000	0.000	0.000	0.000	0.000	0.000
89	A	100	GLY	0	0.033	0.033	44.596	0.000	0.000	0.000	0.000	0.000	0.000
90	A	101	TYR	0	0.012	0.002	41.668	0.000	0.000	0.000	0.000	0.000	0.000
91	A	102	ILE	0	0.011	0.008	46.336	0.001	0.001	0.000	0.000	0.000	0.000
92	A	103	TYR	0	0.009	0.000	41.696	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	ALA	0	-0.009	-0.008	47.001	0.000	0.000	0.000	0.000	0.000	0.000
94	A	105	LYS	1	1.056	1.045	47.343	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.877	-0.926	46.791	0.025	0.025	0.000	0.000	0.000	0.000
96	A	107	THR	0	-0.073	-0.097	43.342	0.001	0.001	0.000	0.000	0.000	0.000
97	A	108	GLN	0	0.044	0.035	40.378	0.004	0.004	0.000	0.000	0.000	0.000
98	A	109	TYR	0	-0.082	-0.322	40.564	0.002	0.002	0.000	0.000	0.000	0.000
99	A	110	LYS	1	1.323	0.945	40.452	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	111	LEU	0	0.043	-0.109	37.315	0.002	0.002	0.000	0.000	0.000	0.000
101	A	112	ASH	0	-0.133	0.355	36.533	0.002	0.002	0.000	0.000	0.000	0.000
102	A	113	ASN	0	-0.053	0.014	36.026	0.005	0.005	0.000	0.000	0.000	0.000
103	A	114	ILE	0	-0.122	0.117	35.016	0.005	0.005	0.000	0.000	0.000	0.000
104	A	115	TRP	0	0.072	0.029	29.354	0.003	0.003	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.086	-0.053	31.902	0.003	0.003	0.000	0.000	0.000	0.000
106	A	117	PHE	0	0.007	-0.005	33.653	0.003	0.003	0.000	0.000	0.000	0.000
107	A	118	PHE	0	0.077	0.024	29.417	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	THR	0	-0.112	-0.036	28.850	0.007	0.007	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.117	0.042	26.653	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	121	ASN	0	-0.005	-0.011	28.719	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	HIS	1	0.834	0.912	32.167	-0.069	-0.069	0.000	0.000	0.000	0.000
112	A	123	CYS	0	0.010	0.027	30.782	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	124	PRO	0	0.059	0.034	30.035	0.003	0.003	0.000	0.000	0.000	0.000
114	A	125	SER	0	0.025	0.021	29.640	0.002	0.002	0.000	0.000	0.000	0.000
115	A	126	LEU	0	-0.027	-0.016	26.273	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.032	0.022	26.099	0.004	0.004	0.000	0.000	0.000	0.000
117	A	128	GLY	0	-0.012	0.006	21.732	0.002	0.002	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.840	0.933	20.910	-0.054	-0.054	0.000	0.000	0.000	0.000
119	A	130	PRO	0	0.028	0.021	19.260	0.005	0.005	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.838	0.923	21.739	-0.106	-0.106	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.008	-0.007	21.080	0.006	0.006	0.000	0.000	0.000	0.000
122	A	133	PHE	0	-0.033	-0.018	24.759	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	134	PHE	0	0.011	0.001	23.418	0.000	0.000	0.000	0.000	0.000	0.000
124	A	135	ILE	0	-0.016	-0.006	28.440	0.000	0.000	0.000	0.000	0.000	0.000
125	A	136	GLN	0	0.028	0.015	31.010	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	137	ALA	0	-0.023	-0.014	33.468	0.001	0.001	0.000	0.000	0.000	0.000
127	A	138	CYS	0	0.056	0.034	35.865	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	139	GLN	0	-0.008	-0.009	35.994	0.002	0.002	0.000	0.000	0.000	0.000
129	A	140	GLY	0	-0.055	-0.020	38.615	0.000	0.000	0.000	0.000	0.000	0.000
130	A	141	ASP	-1	-0.953	-0.974	37.251	0.021	0.021	0.000	0.000	0.000	0.000
131	A	142	ARG	1	0.981	0.974	36.248	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	143	LEU	0	0.011	0.009	28.355	0.000	0.000	0.000	0.000	0.000	0.000
133	A	144	ASP	-1	-0.855	-0.925	31.767	0.044	0.044	0.000	0.000	0.000	0.000
134	A	145	GLY	0	-0.008	0.033	29.118	0.004	0.004	0.000	0.000	0.000	0.000
135	A	163	SER	0	-0.068	-0.038	37.151	0.001	0.001	0.000	0.000	0.000	0.000
136	A	164	TYR	0	-0.058	-0.042	32.381	0.001	0.001	0.000	0.000	0.000	0.000
137	A	165	LYS	1	0.973	0.974	32.488	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	166	ILE	0	0.028	-0.012	26.200	0.000	0.000	0.000	0.000	0.000	0.000
139	A	167	PRO	0	-0.098	-0.003	27.086	0.004	0.004	0.000	0.000	0.000	0.000
140	A	168	VAL	0	0.084	-0.055	26.054	0.004	0.004	0.000	0.000	0.000	0.000
141	A	169	HIS	1	0.846	0.915	25.499	-0.100	-0.100	0.000	0.000	0.000	0.000
142	A	170	ALA	0	0.086	0.041	21.602	0.002	0.002	0.000	0.000	0.000	0.000
143	A	171	ASP	-1	-0.764	-0.821	19.724	0.158	0.158	0.000	0.000	0.000	0.000
144	A	172	PHE	0	-0.055	-0.021	21.248	-0.019	-0.019	0.000	0.000	0.000	0.000
145	A	173	LEU	0	0.050	0.022	19.088	0.013	0.013	0.000	0.000	0.000	0.000
146	A	174	ILE	0	-0.022	-0.005	22.578	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	175	ALA	0	0.017	0.019	23.754	0.002	0.002	0.000	0.000	0.000	0.000
148	A	176	TYR	0	0.040	0.011	25.264	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	177	SER	0	0.020	0.013	28.323	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	178	THR	0	0.016	0.003	30.710	0.000	0.000	0.000	0.000	0.000	0.000
151	A	179	VAL	0	-0.020	0.011	34.372	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	180	PRO	0	0.009	0.015	37.102	0.003	0.003	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.066	0.010	40.118	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	182	PHE	0	-0.077	-0.039	42.105	0.001	0.001	0.000	0.000	0.000	0.000
155	A	183	TYR	0	0.093	0.058	45.159	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	184	SER	0	0.018	-0.014	46.233	0.000	0.000	0.000	0.000	0.000	0.000
157	A	185	TRP	0	-0.013	0.000	42.494	0.000	0.000	0.000	0.000	0.000	0.000
158	A	186	ARG	1	0.994	0.993	46.731	0.014	0.014	0.000	0.000	0.000	0.000
159	A	187	ASN	0	-0.053	-0.037	43.725	0.001	0.001	0.000	0.000	0.000	0.000
160	A	188	THR	0	0.000	0.003	43.593	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	189	THR	0	-0.032	0.006	41.171	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	190	ARG	1	0.966	0.980	37.730	0.024	0.024	0.000	0.000	0.000	0.000
163	A	191	GLY	0	0.064	0.040	36.979	0.002	0.002	0.000	0.000	0.000	0.000
164	A	192	SER	0	0.021	0.022	33.169	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	193	TRP	0	0.148	0.060	31.235	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	194	PHE	0	0.030	0.065	25.642	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	195	MET	0	0.024	0.014	28.284	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	196	GLN	0	-0.052	-0.029	29.995	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	197	SER	0	-0.048	-0.093	26.441	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	198	LEU	0	-0.006	0.016	23.951	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	199	CYS	0	-0.055	-0.045	25.188	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	200	ALA	0	0.008	0.013	26.561	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	201	GLU	-1	-0.837	-0.938	20.142	-0.121	-0.121	0.000	0.000	0.000	0.000
174	A	202	LEU	0	0.065	0.022	21.735	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	203	ALA	0	-0.043	-0.011	22.853	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	204	ALA	0	-0.080	-0.021	22.645	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	205	ASN	0	-0.041	-0.058	17.418	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	206	GLY	0	0.022	0.017	17.959	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.911	0.946	18.600	0.095	0.095	0.000	0.000	0.000	0.000
180	A	208	ARG	1	0.842	0.936	15.667	0.167	0.167	0.000	0.000	0.000	0.000
181	A	209	LEU	0	0.017	0.014	12.502	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	210	ASP	-1	-0.889	-0.933	11.333	-0.105	-0.105	0.000	0.000	0.000	0.000
183	A	211	ILE	0	0.039	0.007	13.531	0.012	0.012	0.000	0.000	0.000	0.000
184	A	212	LEU	0	0.030	0.011	13.194	0.001	0.001	0.000	0.000	0.000	0.000
185	A	213	THR	0	0.010	0.034	11.217	0.005	0.005	0.000	0.000	0.000	0.000
186	A	214	LEU	0	0.035	0.039	14.553	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	215	LEU	0	-0.070	-0.053	17.728	0.006	0.006	0.000	0.000	0.000	0.000
188	A	216	THR	0	0.028	-0.009	16.094	0.018	0.018	0.000	0.000	0.000	0.000
189	A	217	PHE	0	-0.014	-0.012	14.950	0.003	0.003	0.000	0.000	0.000	0.000
190	A	218	VAL	0	-0.050	-0.024	20.003	0.004	0.004	0.000	0.000	0.000	0.000
191	A	219	CYS	0	-0.043	-0.008	21.445	0.009	0.009	0.000	0.000	0.000	0.000
192	A	220	GLN	0	0.055	0.022	20.361	0.000	0.000	0.000	0.000	0.000	0.000
193	A	221	ARG	1	0.937	0.970	23.147	0.080	0.080	0.000	0.000	0.000	0.000
194	A	222	VAL	0	0.008	0.017	25.780	0.003	0.003	0.000	0.000	0.000	0.000
195	A	223	ALA	0	0.008	0.013	25.978	0.005	0.005	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.138	-0.093	26.161	0.001	0.001	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.898	-0.935	28.209	-0.047	-0.047	0.000	0.000	0.000	0.000
198	A	226	PHE	0	-0.099	-0.033	31.250	0.003	0.003	0.000	0.000	0.000	0.000
199	A	241	GLN	0	-0.061	-0.051	32.163	0.003	0.003	0.000	0.000	0.000	0.000
200	A	242	ILE	0	0.083	0.044	24.798	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	243	PRO	0	-0.090	-0.032	24.708	0.006	0.006	0.000	0.000	0.000	0.000
202	A	244	CYS	0	0.034	0.014	24.966	0.004	0.004	0.000	0.000	0.000	0.000
203	A	245	ILE	0	-0.026	-0.008	19.898	0.003	0.003	0.000	0.000	0.000	0.000
204	A	246	THR	0	-0.014	-0.018	21.917	0.013	0.013	0.000	0.000	0.000	0.000
205	A	247	THR	0	-0.002	0.014	16.871	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	248	MET	0	-0.020	0.059	19.405	0.006	0.006	0.000	0.000	0.000	0.000
207	A	249	LEU	0	-0.051	-0.018	16.136	0.010	0.010	0.000	0.000	0.000	0.000
208	A	250	THR	0	-0.014	-0.014	15.945	0.029	0.029	0.000	0.000	0.000	0.000
209	A	251	ARG	1	0.938	0.974	12.711	-0.182	-0.182	0.000	0.000	0.000	0.000
210	A	252	ILE	0	0.028	0.028	7.686	-0.078	-0.078	0.000	0.000	0.000	0.000
211	A	253	LEU	0	0.013	0.006	12.023	-0.028	-0.028	0.000	0.000	0.000	0.000
212	A	254	ARG	1	1.003	0.986	9.910	0.278	0.278	0.000	0.000	0.000	0.000
213	A	255	PHE	0	0.003	0.009	15.742	0.011	0.011	0.000	0.000	0.000	0.000
214	A	256	SER	0	0.005	0.006	16.502	-0.005	-0.005	0.000	0.000	0.000	0.000

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