FMO DATABASE

FMODB ID: 6Y4GZ

Calculation Name: 2HVM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HVM

Chain ID: A

ChEMBL ID:

UniProt ID: P23472

Base Structure: X-ray

Registration Date: 2023-09-23

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	270
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3708802.33452
FMO2-HF: Nuclear repulsion	3605205.125794
FMO2-HF: Total energy	-103597.208726
FMO2-MP2: Total energy	-103900.527034

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:GLY)

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

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.
-7.537	-5.12	12.864	-7.914	-7.367	-0.046

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.012

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	ILE	0	0.017	0.004	3.875	-0.278	1.448	-0.010	-1.065	-0.651	0.004
4	A	4	ALA	0	-0.003	0.011	7.151	0.231	0.231	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.032	-0.010	9.931	0.042	0.042	0.000	0.000	0.000	0.000
6	A	6	TYR	0	0.015	-0.012	13.479	0.055	0.055	0.000	0.000	0.000	0.000
7	A	7	TRP	0	-0.030	-0.030	16.834	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.010	-0.005	19.771	0.024	0.024	0.000	0.000	0.000	0.000
9	A	9	GLN	0	-0.042	-0.036	23.048	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.030	0.015	24.609	0.018	0.018	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.028	0.013	25.710	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.024	-0.025	27.631	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.785	-0.855	21.800	-0.301	-0.301	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.030	0.027	22.390	-0.038	-0.038	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.001	-0.029	24.278	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.043	0.036	18.676	-0.032	-0.032	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.075	0.014	19.975	-0.040	-0.040	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.027	0.053	20.749	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.017	0.007	16.616	-0.043	-0.043	0.000	0.000	0.000	0.000
20	A	20	CYS	0	-0.051	-0.022	15.756	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.005	-0.016	16.105	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.077	-0.038	15.507	-0.045	-0.045	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.880	0.932	13.547	0.662	0.662	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.872	0.957	11.320	0.618	0.618	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.049	-0.063	9.587	-0.211	-0.211	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.004	-0.005	7.069	-0.265	-0.265	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.023	-0.018	6.272	0.246	0.246	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.003	-0.004	11.365	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.013	-0.001	13.636	0.049	0.049	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.007	-0.018	16.819	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.039	0.027	20.354	0.030	0.030	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.067	0.020	20.975	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.079	-0.022	24.585	0.004	0.004	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.026	-0.003	26.779	0.008	0.008	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.887	0.936	28.652	0.059	0.059	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.032	-0.007	27.222	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.098	0.064	32.812	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.033	-0.046	34.433	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.017	0.001	37.871	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.056	-0.011	34.959	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.014	0.000	36.435	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	PRO	0	-0.007	-0.004	31.872	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	GLN	0	-0.008	0.010	32.193	0.004	0.004	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.006	0.003	26.081	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.006	0.002	28.163	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.030	0.008	24.664	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.034	0.010	27.603	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.023	0.020	29.317	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	HIS	1	0.750	0.883	24.423	0.239	0.239	0.000	0.000	0.000	0.000
50	A	50	CYS	0	-0.075	-0.034	29.308	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.046	0.025	31.815	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.030	0.007	32.457	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.019	0.013	34.124	0.006	0.006	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.009	-0.015	37.683	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.065	0.051	35.261	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.011	0.019	34.444	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.014	-0.012	29.448	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	59	ILE	0	0.018	0.014	29.373	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.014	-0.003	24.201	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.002	-0.026	24.713	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.007	-0.012	24.975	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.011	0.016	22.862	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.003	-0.013	20.447	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.852	0.905	20.117	0.126	0.126	0.000	0.000	0.000	0.000
65	A	66	SER	0	-0.006	0.004	21.032	-0.014	-0.014	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.001	-0.014	16.205	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.027	-0.005	17.397	0.004	0.004	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.027	-0.013	15.185	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.010	0.004	13.198	-0.094	-0.094	0.000	0.000	0.000	0.000
70	A	72	ILE	0	-0.059	-0.013	11.864	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.908	0.972	11.655	0.235	0.235	0.000	0.000	0.000	0.000
72	A	74	VAL	0	0.001	-0.007	13.943	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	75	MET	0	-0.031	0.000	13.286	0.063	0.063	0.000	0.000	0.000	0.000
74	A	76	LEU	0	-0.013	0.000	18.032	-0.026	-0.026	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.043	-0.035	18.920	0.025	0.025	0.000	0.000	0.000	0.000
76	A	78	LEU	0	-0.040	-0.029	20.876	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.018	-0.003	23.067	0.008	0.008	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.067	0.036	23.357	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.023	0.020	24.293	0.013	0.013	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.045	-0.026	26.509	0.006	0.006	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.023	0.007	29.015	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.044	-0.022	30.992	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.088	-0.014	26.729	0.009	0.009	0.000	0.000	0.000	0.000
84	A	86	THR	0	0.004	-0.005	31.181	0.006	0.006	0.000	0.000	0.000	0.000
85	A	87	LEU	0	0.004	0.011	28.885	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	88	ALA	0	0.022	0.017	32.872	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.009	-0.018	35.684	0.003	0.003	0.000	0.000	0.000	0.000
88	A	90	GLN	0	0.022	-0.002	33.974	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.026	0.012	34.692	0.000	0.000	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.824	-0.895	35.231	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	93	ALA	0	0.036	0.016	30.728	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.869	0.923	31.184	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	95	ASN	0	0.018	0.007	32.838	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	VAL	0	-0.004	-0.001	28.855	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.031	0.011	28.491	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.786	-0.863	29.382	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	TYR	0	0.007	0.007	30.004	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	100	LEU	0	0.036	0.011	25.480	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	101	TRP	0	0.064	0.020	25.171	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.015	-0.025	28.501	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.065	-0.023	30.225	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	104	PHE	0	0.031	0.016	24.790	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.004	0.017	22.452	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	106	GLY	0	0.043	0.020	25.710	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	GLY	0	0.007	0.017	27.709	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.819	0.894	30.792	0.036	0.036	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.046	0.006	33.344	0.004	0.004	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.014	0.009	35.074	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	SER	0	-0.020	-0.013	35.707	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.804	0.904	27.259	0.079	0.079	0.000	0.000	0.000	0.000
111	A	113	PRO	0	-0.005	0.004	29.616	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	114	LEU	0	0.005	0.003	24.542	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.024	0.037	27.947	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	116	ASP	-1	-0.824	-0.901	29.139	-0.106	-0.106	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.054	-0.001	24.401	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	VAL	0	-0.029	-0.003	23.315	0.012	0.012	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.030	0.028	20.609	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	120	ASP	-1	-0.811	-0.914	16.371	-0.162	-0.162	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.028	0.003	17.949	0.039	0.039	0.000	0.000	0.000	0.000
120	A	122	ILE	0	-0.059	-0.015	18.895	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	123	ASP	-1	-0.717	-0.790	16.124	-0.108	-0.108	0.000	0.000	0.000	0.000
122	A	124	PHE	0	-0.018	-0.020	18.506	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.813	-0.917	19.338	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.032	-0.018	20.919	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.796	-0.890	22.372	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.059	-0.029	25.091	0.008	0.008	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.049	0.027	28.821	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.029	-0.028	31.523	0.004	0.004	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.007	0.004	29.507	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.015	-0.010	30.209	0.010	0.010	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.044	0.026	30.802	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	TRP	0	0.040	0.009	25.346	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.783	-0.890	25.578	0.081	0.081	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.815	-0.880	26.641	0.067	0.067	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.035	-0.006	25.909	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.012	0.011	22.820	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	ARG	1	0.824	0.875	24.415	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	140	TYR	0	-0.011	-0.014	26.759	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	LEU	0	0.005	-0.001	23.612	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	142	SER	0	-0.001	0.013	21.978	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.015	-0.012	23.887	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	TYR	0	-0.021	-0.037	26.760	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.003	0.005	22.691	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.905	0.954	24.645	-0.087	-0.087	0.000	0.000	0.000	0.000
145	A	147	GLN	0	-0.028	-0.012	27.514	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.001	0.012	26.388	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	149	LYS	1	0.800	0.905	19.380	0.093	0.093	0.000	0.000	0.000	0.000
148	A	150	LYS	1	0.822	0.882	16.119	-0.140	-0.140	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.012	0.015	20.039	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.021	-0.036	13.178	0.002	0.002	0.000	0.000	0.000	0.000
151	A	153	LEU	0	-0.031	-0.002	16.614	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.031	-0.047	13.489	0.038	0.038	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.013	0.002	14.747	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.001	0.015	14.744	0.013	0.013	0.000	0.000	0.000	0.000
155	A	157	PRO	0	0.014	0.025	15.720	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	158	GLN	0	0.015	0.003	17.458	0.003	0.003	0.000	0.000	0.000	0.000
157	A	159	CYS	0	-0.091	-0.037	17.438	0.036	0.036	0.000	0.000	0.000	0.000
158	A	160	PRO	0	-0.002	-0.001	18.822	0.031	0.031	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.017	0.013	19.855	0.008	0.008	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.021	-0.020	22.314	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.749	-0.884	21.026	0.047	0.047	0.000	0.000	0.000	0.000
162	A	164	ARG	1	0.932	0.960	23.101	-0.032	-0.032	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.030	-0.020	24.770	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.018	-0.011	19.935	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.018	0.022	21.994	0.021	0.021	0.000	0.000	0.000	0.000
166	A	168	THR	0	0.001	-0.012	23.221	0.020	0.020	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.027	0.012	22.548	0.006	0.006	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.000	0.014	17.071	0.014	0.014	0.000	0.000	0.000	0.000
169	A	171	ASN	0	-0.013	-0.010	20.425	0.044	0.044	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.097	-0.057	22.709	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	GLY	0	0.007	0.013	19.675	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.085	-0.036	18.988	0.022	0.022	0.000	0.000	0.000	0.000
173	A	175	PHE	0	0.008	0.012	16.016	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.795	-0.881	12.640	0.255	0.255	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.005	-0.019	8.992	0.041	0.041	0.000	0.000	0.000	0.000
176	A	178	VAL	0	0.020	0.010	10.900	-0.102	-0.102	0.000	0.000	0.000	0.000
177	A	179	TRP	0	-0.030	-0.039	9.065	0.075	0.075	0.000	0.000	0.000	0.000
178	A	180	VAL	0	0.016	0.018	11.703	-0.053	-0.053	0.000	0.000	0.000	0.000
179	A	181	GLN	0	0.008	0.008	13.680	-0.062	-0.062	0.000	0.000	0.000	0.000
180	A	182	PHE	0	-0.037	-0.034	11.926	0.047	0.047	0.000	0.000	0.000	0.000
181	A	183	TYR	0	-0.023	-0.038	15.684	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.037	0.019	19.488	0.009	0.009	0.000	0.000	0.000	0.000
183	A	185	ASN	0	-0.005	-0.018	21.515	0.024	0.024	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.021	0.006	22.591	0.012	0.012	0.000	0.000	0.000	0.000
185	A	187	PRO	0	0.014	0.003	24.015	0.003	0.003	0.000	0.000	0.000	0.000
186	A	189	GLN	0	0.094	0.059	18.481	0.002	0.002	0.000	0.000	0.000	0.000
187	A	190	TYR	0	0.009	-0.001	17.668	0.025	0.025	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.011	-0.008	19.524	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	192	SER	0	0.038	0.001	22.889	0.002	0.002	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.030	0.038	23.242	0.012	0.012	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.022	-0.029	22.598	0.030	0.030	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.047	0.013	17.626	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	196	ASN	0	-0.020	-0.008	18.818	0.039	0.039	0.000	0.000	0.000	0.000
194	A	197	ASN	0	-0.008	0.006	20.310	0.038	0.038	0.000	0.000	0.000	0.000
195	A	198	ILE	0	0.049	0.036	14.284	0.022	0.022	0.000	0.000	0.000	0.000
196	A	199	ILE	0	0.021	0.014	14.249	0.046	0.046	0.000	0.000	0.000	0.000
197	A	200	ASN	0	0.016	0.016	16.486	0.078	0.078	0.000	0.000	0.000	0.000
198	A	201	SER	0	0.000	0.006	17.453	0.034	0.034	0.000	0.000	0.000	0.000
199	A	202	TRP	0	0.027	0.017	7.603	-0.026	-0.026	0.000	0.000	0.000	0.000
200	A	203	ASN	0	0.023	0.012	14.195	0.145	0.145	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.903	0.970	16.022	-0.189	-0.189	0.000	0.000	0.000	0.000
202	A	205	TRP	0	0.027	0.005	14.703	0.018	0.018	0.000	0.000	0.000	0.000
203	A	206	THR	0	-0.035	-0.028	10.786	0.045	0.045	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.055	-0.043	13.911	0.034	0.034	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.051	-0.026	17.306	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	209	ILE	0	0.003	0.015	14.657	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.036	-0.016	16.367	0.122	0.122	0.000	0.000	0.000	0.000
208	A	211	ALA	0	0.045	0.019	13.787	-0.071	-0.071	0.000	0.000	0.000	0.000
209	A	212	GLY	0	-0.023	0.000	11.941	0.097	0.097	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.776	0.874	5.948	-3.237	-3.237	0.000	0.000	0.000	0.000
211	A	214	ILE	0	0.009	0.015	8.172	-0.315	-0.315	0.000	0.000	0.000	0.000
212	A	215	PHE	0	-0.034	-0.021	5.067	0.596	0.596	0.000	0.000	0.000	0.000
213	A	216	LEU	0	0.016	-0.002	7.506	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	217	GLY	0	0.038	0.031	9.571	-0.213	-0.213	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.022	-0.022	12.134	0.079	0.079	0.000	0.000	0.000	0.000
216	A	219	PRO	0	0.001	0.009	14.340	-0.049	-0.049	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.012	-0.006	15.843	-0.020	-0.020	0.000	0.000	0.000	0.000
218	A	221	ALA	0	0.022	0.007	16.751	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	222	PRO	0	-0.020	-0.008	20.254	0.019	0.019	0.000	0.000	0.000	0.000
220	A	223	GLU	-1	-0.810	-0.907	23.050	-0.215	-0.215	0.000	0.000	0.000	0.000
221	A	224	ALA	0	-0.040	0.002	20.269	0.007	0.007	0.000	0.000	0.000	0.000
222	A	225	ALA	0	-0.032	-0.025	20.988	0.005	0.005	0.000	0.000	0.000	0.000
223	A	226	GLY	0	0.033	0.029	23.056	0.002	0.002	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.052	-0.029	23.924	0.013	0.013	0.000	0.000	0.000	0.000
225	A	228	GLY	0	0.062	0.024	20.320	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	229	TYR	0	0.028	0.031	18.137	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	230	VAL	0	-0.003	-0.005	15.363	0.042	0.042	0.000	0.000	0.000	0.000
228	A	231	PRO	0	0.017	0.028	16.979	-0.055	-0.055	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.058	0.029	14.460	0.010	0.010	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.803	-0.903	14.057	-0.287	-0.287	0.000	0.000	0.000	0.000
231	A	234	VAL	0	-0.007	0.018	15.821	0.033	0.033	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.001	0.002	10.396	0.059	0.059	0.000	0.000	0.000	0.000
233	A	236	ILE	0	0.033	0.004	10.595	0.067	0.067	0.000	0.000	0.000	0.000
234	A	237	SER	0	-0.055	-0.051	11.960	0.096	0.096	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.862	0.924	14.653	0.065	0.065	0.000	0.000	0.000	0.000
236	A	239	ILE	0	-0.014	0.002	11.429	0.054	0.054	0.000	0.000	0.000	0.000
237	A	240	LEU	0	0.008	0.001	6.851	0.174	0.174	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.006	-0.008	8.571	0.305	0.305	0.000	0.000	0.000	0.000
239	A	242	GLU	-1	-0.832	-0.887	10.788	0.598	0.598	0.000	0.000	0.000	0.000
240	A	243	ILE	0	0.014	-0.012	7.689	0.153	0.153	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.869	0.925	3.507	0.246	0.424	0.002	-0.038	-0.142	0.000
242	A	245	LYS	1	0.790	0.899	7.289	-0.056	-0.056	0.000	0.000	0.000	0.000
243	A	246	SER	0	-0.013	0.009	9.633	-0.072	-0.072	0.000	0.000	0.000	0.000
244	A	247	PRO	0	0.061	0.026	8.695	0.531	0.531	0.000	0.000	0.000	0.000
245	A	248	LYS	1	0.855	0.913	9.165	-0.385	-0.385	0.000	0.000	0.000	0.000
246	A	249	TYR	0	0.028	0.004	2.411	-2.350	-0.734	1.606	-1.551	-1.671	0.000
247	A	250	GLY	0	-0.007	0.001	3.844	1.394	1.620	0.010	-0.079	-0.156	0.000
248	A	251	GLY	0	0.021	0.002	2.521	-2.036	-1.327	3.563	-2.457	-1.816	-0.018
249	A	252	VAL	0	-0.027	0.005	3.337	1.017	0.997	0.050	0.116	-0.146	0.000
250	A	253	MET	0	-0.064	-0.017	6.891	-0.244	-0.244	0.000	0.000	0.000	0.000
251	A	254	LEU	0	-0.001	0.008	10.028	0.077	0.077	0.000	0.000	0.000	0.000
252	A	255	TRP	0	0.056	0.040	13.171	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	256	SER	0	0.033	-0.004	16.791	0.011	0.011	0.000	0.000	0.000	0.000
254	A	257	LYS	1	0.812	0.871	17.305	0.442	0.442	0.000	0.000	0.000	0.000
255	A	258	PHE	0	0.029	0.002	18.482	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	259	TYR	0	-0.030	-0.020	19.684	0.012	0.012	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.730	-0.816	15.085	-0.796	-0.796	0.000	0.000	0.000	0.000
258	A	261	ASP	-1	-0.889	-0.920	17.717	-0.458	-0.458	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.824	0.902	20.667	0.240	0.240	0.000	0.000	0.000	0.000
260	A	263	ASN	0	-0.049	-0.033	18.754	0.046	0.046	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.029	0.032	18.400	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	265	TYR	0	-0.026	-0.022	12.604	-0.093	-0.093	0.000	0.000	0.000	0.000
263	A	266	SER	0	0.002	-0.057	11.620	-0.057	-0.057	0.000	0.000	0.000	0.000
264	A	267	SER	0	-0.036	-0.035	11.674	-0.188	-0.188	0.000	0.000	0.000	0.000
265	A	268	SER	0	-0.017	0.003	14.164	0.038	0.038	0.000	0.000	0.000	0.000
266	A	269	ILE	0	-0.038	-0.025	9.339	0.059	0.059	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.006	0.012	7.567	-0.231	-0.231	0.000	0.000	0.000	0.000
268	A	271	ASP	-1	-0.880	-0.935	6.413	-2.258	-2.258	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.036	-0.008	6.786	0.194	0.194	0.000	0.000	0.000	0.000
270	A	273	VAL	0	-0.062	-0.004	1.971	-1.516	-3.534	7.643	-2.840	-2.785	-0.032

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