FMO DATABASE

FMODB ID: Z64MN

Calculation Name: 3SIR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2659565.704665
FMO2-HF: Nuclear repulsion	2571678.735488
FMO2-HF: Total energy	-87886.969177
FMO2-MP2: Total energy	-88137.911626

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: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.
-2.204	1.044	0.203	-1.568	-1.882	0.004

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 : 0.031 / q_NPA : -0.002

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	0.022	0.005	3.887	-1.126	0.833	-0.011	-1.042	-0.906	0.000
4	A	4	SER	0	-0.023	-0.015	3.688	-0.328	0.037	0.002	-0.069	-0.297	0.000
5	A	5	VAL	0	-0.053	-0.012	3.184	0.169	1.093	0.212	-0.457	-0.679	0.004
6	A	6	THR	0	-0.008	-0.010	5.646	-0.681	-0.681	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.781	-0.879	9.453	0.649	0.649	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.907	0.932	12.574	-0.470	-0.470	0.000	0.000	0.000	0.000
9	A	9	HIS	0	-0.076	-0.040	14.949	-0.095	-0.095	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.001	-0.007	12.795	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.055	0.034	9.112	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.812	-0.867	10.304	-0.058	-0.058	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.037	-0.048	13.102	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.018	-0.015	16.798	-0.045	-0.045	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.063	-0.013	17.847	0.014	0.014	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.960	0.970	18.751	0.057	0.057	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.050	-0.017	22.370	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.831	0.903	25.506	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.016	0.008	28.502	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.835	0.901	21.954	0.017	0.017	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.055	0.006	26.037	0.011	0.011	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.050	-0.006	28.756	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.000	0.003	29.777	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.040	-0.022	31.341	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	ILE	0	0.049	0.025	32.682	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.001	-0.009	35.058	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.039	-0.076	37.706	0.002	0.002	0.000	0.000	0.000	0.000
28	A	28	HIS	1	0.841	0.934	39.711	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.759	-0.882	41.377	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	HIS	0	-0.045	-0.033	44.597	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	PHE	0	0.038	0.031	48.034	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	43	ASN	0	0.058	0.013	39.095	0.001	0.001	0.000	0.000	0.000	0.000
33	A	44	VAL	0	0.023	0.003	37.709	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	45	ASP	-1	-0.824	-0.914	34.457	0.021	0.021	0.000	0.000	0.000	0.000
35	A	46	CYM	-1	-0.797	-0.841	34.134	0.021	0.021	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.804	-0.869	35.303	0.001	0.001	0.000	0.000	0.000	0.000
37	A	48	ASN	0	-0.026	-0.008	32.732	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	49	LEU	0	0.029	0.014	28.614	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	50	THR	0	0.008	-0.025	30.951	0.000	0.000	0.000	0.000	0.000	0.000
40	A	51	ARG	1	0.743	0.852	32.772	0.000	0.000	0.000	0.000	0.000	0.000
41	A	52	VAL	0	0.018	0.006	26.693	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	53	LEU	0	0.000	-0.009	26.741	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	54	LYS	1	0.882	0.944	28.632	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	55	GLN	0	-0.023	-0.006	27.893	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	56	LEU	0	-0.046	-0.011	22.666	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	57	ASP	-1	-0.803	-0.870	25.065	-0.029	-0.029	0.000	0.000	0.000	0.000
47	A	58	PHE	0	-0.014	-0.012	24.396	0.005	0.005	0.000	0.000	0.000	0.000
48	A	59	GLU	-1	-0.812	-0.902	29.195	0.003	0.003	0.000	0.000	0.000	0.000
49	A	60	VAL	0	-0.102	-0.048	31.414	0.006	0.006	0.000	0.000	0.000	0.000
50	A	61	THR	0	-0.018	-0.003	34.106	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	62	VAL	0	0.039	0.013	36.466	0.003	0.003	0.000	0.000	0.000	0.000
52	A	63	TYR	0	0.002	0.000	37.521	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.859	0.909	40.636	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	65	ASP	-1	-0.818	-0.898	43.223	0.026	0.026	0.000	0.000	0.000	0.000
55	A	66	CYS	0	-0.043	-0.014	43.947	0.001	0.001	0.000	0.000	0.000	0.000
56	A	67	ARG	1	0.878	0.934	45.967	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	68	TYR	0	0.120	0.043	37.445	0.002	0.002	0.000	0.000	0.000	0.000
58	A	69	LYS	1	0.819	0.894	42.305	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	70	ASP	-1	-0.771	-0.861	43.913	0.033	0.033	0.000	0.000	0.000	0.000
60	A	71	ILE	0	0.012	0.038	38.482	0.000	0.000	0.000	0.000	0.000	0.000
61	A	72	LEU	0	-0.046	-0.025	38.006	0.002	0.002	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.875	0.910	39.739	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	74	THR	0	0.006	0.004	39.012	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	75	ILE	0	-0.031	0.005	34.699	0.001	0.001	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.910	-0.938	36.669	0.048	0.048	0.000	0.000	0.000	0.000
66	A	77	TYR	0	-0.047	-0.041	38.664	0.000	0.000	0.000	0.000	0.000	0.000
67	A	78	SER	0	0.004	-0.012	35.599	0.000	0.000	0.000	0.000	0.000	0.000
68	A	79	ALA	0	-0.001	-0.002	33.954	0.001	0.001	0.000	0.000	0.000	0.000
69	A	80	SER	0	-0.063	-0.026	34.944	0.002	0.002	0.000	0.000	0.000	0.000
70	A	81	GLN	0	0.023	0.019	35.676	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	82	ASN	0	0.052	0.032	34.283	0.009	0.009	0.000	0.000	0.000	0.000
72	A	83	HIS	0	0.010	-0.018	29.865	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	84	SER	0	-0.004	-0.021	29.427	0.005	0.005	0.000	0.000	0.000	0.000
74	A	85	ASP	-1	-0.836	-0.908	28.792	0.015	0.015	0.000	0.000	0.000	0.000
75	A	86	SER	0	-0.045	-0.012	28.062	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	87	ASP	-1	-0.720	-0.841	22.406	0.022	0.022	0.000	0.000	0.000	0.000
77	A	88	CYS	0	-0.109	-0.048	23.049	0.016	0.016	0.000	0.000	0.000	0.000
78	A	89	ILE	0	0.013	0.007	25.130	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	90	LEU	0	-0.005	0.010	25.544	0.010	0.010	0.000	0.000	0.000	0.000
80	A	91	VAL	0	0.004	0.007	28.243	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	92	ALA	0	0.019	0.002	29.899	0.006	0.006	0.000	0.000	0.000	0.000
82	A	93	ILE	0	-0.047	-0.023	31.948	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	94	LEU	0	0.022	0.007	32.704	0.003	0.003	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.027	-0.024	36.230	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	96	HIS	0	0.007	0.000	38.309	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	97	GLY	0	0.044	0.012	40.916	0.002	0.002	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.834	-0.881	41.702	0.024	0.024	0.000	0.000	0.000	0.000
88	A	99	MET	0	-0.063	-0.038	44.898	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	100	GLY	0	0.046	0.035	44.745	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	TYR	0	-0.020	-0.029	42.071	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	102	ILE	0	-0.001	0.002	46.548	0.001	0.001	0.000	0.000	0.000	0.000
92	A	103	TYR	0	0.022	0.016	41.846	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	104	ALA	0	0.007	0.010	47.579	0.000	0.000	0.000	0.000	0.000	0.000
94	A	105	LYS	1	1.013	0.999	47.713	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.765	-0.860	47.514	0.041	0.041	0.000	0.000	0.000	0.000
96	A	107	THR	0	-0.018	-0.031	43.857	0.002	0.002	0.000	0.000	0.000	0.000
97	A	108	GLN	0	0.058	0.040	40.107	0.006	0.006	0.000	0.000	0.000	0.000
98	A	109	TYR	0	0.066	0.024	40.932	0.003	0.003	0.000	0.000	0.000	0.000
99	A	110	LYS	1	0.869	0.926	41.036	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	111	LEU	0	0.013	0.004	37.744	0.002	0.002	0.000	0.000	0.000	0.000
101	A	112	ASH	0	-0.069	-0.061	36.567	0.004	0.004	0.000	0.000	0.000	0.000
102	A	113	ASN	0	0.025	0.017	36.571	0.007	0.007	0.000	0.000	0.000	0.000
103	A	114	ILE	0	0.008	0.023	33.902	0.003	0.003	0.000	0.000	0.000	0.000
104	A	115	TRP	0	0.037	0.017	29.860	0.003	0.003	0.000	0.000	0.000	0.000
105	A	116	SER	0	-0.073	-0.050	32.106	0.005	0.005	0.000	0.000	0.000	0.000
106	A	117	PHE	0	0.045	0.024	34.125	0.003	0.003	0.000	0.000	0.000	0.000
107	A	118	PHE	0	0.090	0.038	29.631	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	THR	0	-0.048	-0.028	29.454	0.008	0.008	0.000	0.000	0.000	0.000
109	A	120	ALA	0	0.071	0.031	27.460	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	121	ASN	0	-0.031	-0.026	29.559	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	HIS	1	0.824	0.914	32.927	-0.086	-0.086	0.000	0.000	0.000	0.000
112	A	123	CYS	0	0.018	0.028	31.301	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	124	PRO	0	0.053	0.026	30.565	0.006	0.006	0.000	0.000	0.000	0.000
114	A	125	SER	0	-0.025	-0.013	29.805	0.005	0.005	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.022	0.001	27.017	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	127	ALA	0	-0.004	-0.007	26.417	0.015	0.015	0.000	0.000	0.000	0.000
117	A	128	GLY	0	0.002	0.016	22.441	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	129	LYS	1	0.816	0.926	21.423	-0.053	-0.053	0.000	0.000	0.000	0.000
119	A	130	PRO	0	-0.014	-0.002	19.625	0.005	0.005	0.000	0.000	0.000	0.000
120	A	131	LYS	1	0.792	0.899	22.263	-0.152	-0.152	0.000	0.000	0.000	0.000
121	A	132	LEU	0	-0.002	0.001	21.289	0.011	0.011	0.000	0.000	0.000	0.000
122	A	133	PHE	0	0.000	-0.004	25.240	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	134	PHE	0	0.021	0.011	23.564	0.008	0.008	0.000	0.000	0.000	0.000
124	A	135	ILE	0	-0.028	-0.015	28.793	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	136	GLN	0	0.041	0.039	31.298	0.004	0.004	0.000	0.000	0.000	0.000
126	A	137	ALA	0	-0.008	0.005	33.784	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	138	CYS	0	0.009	-0.005	36.367	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	139	GLN	0	-0.041	-0.021	36.270	0.002	0.002	0.000	0.000	0.000	0.000
129	A	140	GLY	0	0.009	-0.007	38.889	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	141	ASP	-1	-0.910	-0.933	37.481	0.053	0.053	0.000	0.000	0.000	0.000
131	A	142	ARG	1	0.842	0.891	36.256	-0.071	-0.071	0.000	0.000	0.000	0.000
132	A	143	LEU	0	0.022	0.016	28.401	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	144	ASP	-1	-0.792	-0.887	32.876	0.082	0.082	0.000	0.000	0.000	0.000
134	A	145	GLY	0	0.021	0.021	30.051	0.006	0.006	0.000	0.000	0.000	0.000
135	A	163	SER	0	0.008	0.023	37.731	0.000	0.000	0.000	0.000	0.000	0.000
136	A	164	TYR	0	-0.018	-0.021	32.953	0.000	0.000	0.000	0.000	0.000	0.000
137	A	165	LYS	1	0.871	0.934	33.157	-0.072	-0.072	0.000	0.000	0.000	0.000
138	A	166	ILE	0	0.043	0.016	26.810	0.000	0.000	0.000	0.000	0.000	0.000
139	A	167	PRO	0	-0.039	-0.012	28.112	0.003	0.003	0.000	0.000	0.000	0.000
140	A	168	VAL	0	0.024	0.013	25.757	0.001	0.001	0.000	0.000	0.000	0.000
141	A	169	HIS	1	0.840	0.919	26.068	-0.138	-0.138	0.000	0.000	0.000	0.000
142	A	170	ALA	0	0.083	0.036	22.481	0.006	0.006	0.000	0.000	0.000	0.000
143	A	171	ASP	-1	-0.779	-0.874	20.850	0.180	0.180	0.000	0.000	0.000	0.000
144	A	172	PHE	0	-0.037	-0.009	21.923	-0.020	-0.020	0.000	0.000	0.000	0.000
145	A	173	LEU	0	-0.001	0.004	19.276	0.022	0.022	0.000	0.000	0.000	0.000
146	A	174	ILE	0	-0.026	-0.020	22.939	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	175	ALA	0	0.022	0.020	24.068	0.009	0.009	0.000	0.000	0.000	0.000
148	A	176	TYR	0	0.021	0.007	25.672	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	177	SER	0	0.010	-0.009	28.434	0.000	0.000	0.000	0.000	0.000	0.000
150	A	178	THR	0	-0.026	-0.008	30.977	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	179	VAL	0	0.012	0.021	34.660	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	180	PRO	0	0.021	0.008	37.458	0.002	0.002	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.027	0.013	40.638	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	182	PHE	0	-0.042	-0.029	42.557	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	183	TYR	0	0.021	-0.004	44.979	0.000	0.000	0.000	0.000	0.000	0.000
156	A	184	SER	0	-0.011	-0.001	46.286	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	185	TRP	0	0.031	0.020	42.067	0.000	0.000	0.000	0.000	0.000	0.000
158	A	186	ARG	1	0.976	0.990	47.016	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	187	ASN	0	-0.010	0.001	44.397	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	188	THR	0	0.028	-0.003	43.779	0.000	0.000	0.000	0.000	0.000	0.000
161	A	189	THR	0	-0.023	-0.019	40.760	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	190	ARG	1	0.868	0.935	37.374	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	191	GLY	0	0.069	0.049	36.863	0.002	0.002	0.000	0.000	0.000	0.000
164	A	192	SER	0	-0.008	-0.019	33.384	0.000	0.000	0.000	0.000	0.000	0.000
165	A	193	TRP	0	0.065	0.024	31.386	0.000	0.000	0.000	0.000	0.000	0.000
166	A	194	PHE	0	0.015	0.019	25.917	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	195	MET	0	0.029	0.020	28.396	0.002	0.002	0.000	0.000	0.000	0.000
168	A	196	GLN	0	-0.014	-0.017	29.834	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	197	SER	0	0.007	-0.004	25.851	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	198	LEU	0	-0.033	-0.014	24.254	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	199	CYS	0	-0.035	-0.024	25.338	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	200	ALA	0	0.014	0.010	26.602	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	201	GLU	-1	-0.753	-0.858	20.544	-0.028	-0.028	0.000	0.000	0.000	0.000
174	A	202	LEU	0	-0.023	-0.019	22.087	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	203	ALA	0	0.006	0.000	23.454	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	204	ALA	0	-0.045	-0.004	23.164	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	205	ASN	0	-0.048	-0.053	18.207	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	206	GLY	0	0.041	0.034	18.347	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	207	LYS	1	0.783	0.867	19.058	0.051	0.051	0.000	0.000	0.000	0.000
180	A	208	ARG	1	0.853	0.929	16.023	0.088	0.088	0.000	0.000	0.000	0.000
181	A	209	LEU	0	-0.008	0.003	13.196	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	210	ASP	-1	-0.832	-0.887	11.491	0.158	0.158	0.000	0.000	0.000	0.000
183	A	211	ILE	0	0.021	-0.012	13.936	0.005	0.005	0.000	0.000	0.000	0.000
184	A	212	LEU	0	0.003	0.006	13.185	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	213	THR	0	0.003	-0.018	10.958	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	214	LEU	0	-0.010	0.012	14.206	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	215	LEU	0	0.003	-0.021	17.441	-0.007	-0.007	0.000	0.000	0.000	0.000
188	A	216	THR	0	0.003	0.003	16.163	0.007	0.007	0.000	0.000	0.000	0.000
189	A	217	PHE	0	0.003	-0.002	15.148	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	218	VAL	0	-0.067	-0.024	19.880	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	219	CYS	0	-0.059	-0.034	21.563	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	220	GLN	0	0.004	-0.003	19.760	0.001	0.001	0.000	0.000	0.000	0.000
193	A	221	ARG	1	0.836	0.908	23.047	0.001	0.001	0.000	0.000	0.000	0.000
194	A	222	VAL	0	0.051	0.018	25.741	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	223	ALA	0	-0.033	-0.011	25.702	0.000	0.000	0.000	0.000	0.000	0.000
196	A	224	VAL	0	-0.058	-0.027	26.027	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	225	ASP	-1	-0.952	-0.964	28.393	0.009	0.009	0.000	0.000	0.000	0.000
198	A	226	PHE	0	-0.067	-0.029	31.056	0.000	0.000	0.000	0.000	0.000	0.000
199	A	241	GLN	0	-0.069	-0.035	32.721	0.004	0.004	0.000	0.000	0.000	0.000
200	A	242	ILE	0	0.075	0.036	25.524	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	243	PRO	0	-0.049	-0.019	24.798	0.003	0.003	0.000	0.000	0.000	0.000
202	A	244	CYS	0	0.015	0.006	25.290	0.009	0.009	0.000	0.000	0.000	0.000
203	A	245	ILE	0	-0.005	-0.004	20.118	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	246	THR	0	0.010	0.012	22.451	0.019	0.019	0.000	0.000	0.000	0.000
205	A	247	THR	0	-0.005	-0.020	17.607	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	248	MET	0	-0.006	0.003	20.236	0.015	0.015	0.000	0.000	0.000	0.000
207	A	249	LEU	0	-0.050	-0.014	16.976	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	250	THR	0	-0.032	-0.024	16.709	0.045	0.045	0.000	0.000	0.000	0.000
209	A	251	ARG	1	0.863	0.959	13.518	-0.185	-0.185	0.000	0.000	0.000	0.000
210	A	252	ILE	0	0.034	0.012	8.149	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	253	LEU	0	-0.006	0.002	12.707	-0.054	-0.054	0.000	0.000	0.000	0.000
212	A	254	ARG	1	0.869	0.887	10.206	0.122	0.122	0.000	0.000	0.000	0.000
213	A	255	PHE	0	0.010	0.019	16.030	0.000	0.000	0.000	0.000	0.000	0.000
214	A	256	SER	0	0.005	0.007	16.999	-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:ALA)