FMO DATABASE

FMODB ID: YV622

Calculation Name: 2ZVR-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 2ZVR

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9WYP7

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:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3629186.689275
FMO2-HF: Nuclear repulsion	3526258.262122
FMO2-HF: Total energy	-102928.427153
FMO2-MP2: Total energy	-103229.257566

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.
-11.034	-9.864	28.078	-8.967	-20.28	-0.034

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 : -0.022 / q_NPA : -0.007

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	0.059	0.034	3.813	-1.712	0.606	-0.028	-1.073	-1.217	0.001
4	A	4	SER	0	-0.037	-0.031	5.631	0.232	0.232	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.003	0.007	9.034	0.006	0.006	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.023	0.025	12.192	0.029	0.029	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.046	-0.010	14.838	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.016	-0.009	18.200	0.006	0.006	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.020	-0.026	21.539	0.003	0.003	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.075	-0.059	24.453	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.861	-0.908	27.719	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	19	PHE	0	0.068	0.028	24.050	0.003	0.003	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.967	0.973	26.620	0.014	0.014	0.000	0.000	0.000	0.000
14	A	21	GLY	0	-0.016	0.000	26.828	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.796	-0.880	24.692	-0.058	-0.058	0.000	0.000	0.000	0.000
16	A	23	LEU	0	0.006	0.008	21.002	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.973	0.987	21.898	0.020	0.020	0.000	0.000	0.000	0.000
18	A	25	LYS	1	1.021	1.017	22.644	0.053	0.053	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.020	0.005	20.119	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	27	MET	0	-0.002	-0.013	17.874	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.916	-0.963	18.119	-0.066	-0.066	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.081	-0.032	17.657	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.002	-0.005	14.086	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.890	0.949	14.426	0.053	0.053	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.877	0.949	16.198	0.076	0.076	0.000	0.000	0.000	0.000
26	A	33	VAL	0	-0.031	-0.013	13.236	0.002	0.002	0.000	0.000	0.000	0.000
27	A	34	GLY	0	-0.005	0.004	12.782	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.107	-0.055	9.128	-0.115	-0.115	0.000	0.000	0.000	0.000
29	A	36	GLN	0	0.009	-0.008	5.533	-0.361	-0.361	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.031	-0.014	9.826	0.140	0.140	0.000	0.000	0.000	0.000
31	A	38	VAL	0	-0.002	0.007	11.502	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.748	-0.845	12.175	-0.289	-0.289	0.000	0.000	0.000	0.000
33	A	40	ILE	0	0.039	0.029	14.698	0.004	0.004	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.030	0.012	18.358	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	42	VAL	0	0.001	0.012	20.687	0.006	0.006	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.816	0.878	24.211	0.036	0.036	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.843	-0.939	27.155	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	45	PRO	0	0.016	0.009	25.510	0.001	0.001	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.067	-0.034	27.568	0.004	0.004	0.000	0.000	0.000	0.000
40	A	47	ILE	0	-0.005	0.007	30.806	0.003	0.003	0.000	0.000	0.000	0.000
41	A	48	VAL	0	-0.046	-0.014	26.342	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.861	-0.932	29.331	0.002	0.002	0.000	0.000	0.000	0.000
43	A	50	TRP	0	0.043	-0.031	22.387	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	51	ASN	0	0.013	0.016	25.122	0.008	0.008	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.905	-0.945	26.692	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.051	-0.008	21.622	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	54	LYS	1	0.929	0.974	21.875	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.021	0.031	22.520	0.003	0.003	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.003	-0.001	22.295	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	57	SER	0	-0.057	-0.046	17.734	0.003	0.003	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.918	-0.998	19.464	0.046	0.046	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-1.007	-0.989	21.242	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.012	-0.001	19.480	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	61	ASN	0	-0.051	-0.029	15.005	0.003	0.003	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.054	-0.015	13.574	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.007	0.014	12.247	0.007	0.007	0.000	0.000	0.000	0.000
57	A	64	ILE	0	0.057	0.027	14.033	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	65	CYS	0	-0.057	-0.013	9.617	0.042	0.042	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.024	-0.001	11.955	0.030	0.030	0.000	0.000	0.000	0.000
60	A	67	ILE	0	0.014	0.010	14.310	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	68	GLY	0	0.002	-0.013	17.992	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	69	THR	0	0.013	-0.018	19.216	0.012	0.012	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.027	0.010	21.454	0.006	0.006	0.000	0.000	0.000	0.000
64	A	71	GLN	0	0.065	0.013	22.969	0.010	0.010	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.024	0.029	25.875	0.006	0.006	0.000	0.000	0.000	0.000
66	A	73	TYR	0	-0.025	-0.004	26.327	0.004	0.004	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.043	-0.031	24.957	0.003	0.003	0.000	0.000	0.000	0.000
68	A	75	ALA	0	-0.026	-0.005	28.697	0.003	0.003	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.807	-0.900	30.821	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	77	GLY	0	-0.001	0.019	31.601	0.003	0.003	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.078	-0.041	29.797	0.002	0.002	0.000	0.000	0.000	0.000
72	A	79	SER	0	0.047	0.011	28.717	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.001	-0.008	24.808	0.005	0.005	0.000	0.000	0.000	0.000
74	A	81	THR	0	0.007	0.001	28.243	0.004	0.004	0.000	0.000	0.000	0.000
75	A	82	HIS	0	0.030	0.026	30.800	0.002	0.002	0.000	0.000	0.000	0.000
76	A	83	PRO	0	0.060	0.027	33.566	0.002	0.002	0.000	0.000	0.000	0.000
77	A	84	ASN	0	0.036	0.013	36.840	0.003	0.003	0.000	0.000	0.000	0.000
78	A	85	ASP	-1	-0.760	-0.888	37.004	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.968	-0.974	37.263	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.051	-0.025	34.424	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.850	0.922	32.000	0.023	0.023	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.910	0.966	32.578	0.008	0.008	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.989	0.987	33.654	0.018	0.018	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.009	0.007	29.573	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	92	ILE	0	0.003	-0.002	28.988	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.920	-0.972	29.176	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.805	0.912	27.920	0.035	0.035	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.028	0.005	23.852	0.000	0.000	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.028	0.016	24.984	0.002	0.002	0.000	0.000	0.000	0.000
90	A	97	LYS	1	0.991	1.029	26.190	0.014	0.014	0.000	0.000	0.000	0.000
91	A	98	HIS	0	-0.025	-0.009	22.444	0.005	0.005	0.000	0.000	0.000	0.000
92	A	99	THR	0	-0.097	-0.081	21.581	0.004	0.004	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.908	-0.948	22.166	0.021	0.021	0.000	0.000	0.000	0.000
94	A	101	VAL	0	-0.035	-0.014	21.159	0.007	0.007	0.000	0.000	0.000	0.000
95	A	102	ALA	0	-0.008	-0.014	18.040	0.005	0.005	0.000	0.000	0.000	0.000
96	A	103	GLY	0	-0.001	-0.001	18.478	0.021	0.021	0.000	0.000	0.000	0.000
97	A	104	MET	0	-0.085	-0.029	20.675	0.015	0.015	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.032	-0.023	16.778	0.004	0.004	0.000	0.000	0.000	0.000
99	A	106	GLY	0	-0.028	0.012	15.699	0.027	0.027	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.059	-0.016	13.838	0.034	0.034	0.000	0.000	0.000	0.000
101	A	108	LEU	0	-0.046	-0.031	10.523	0.012	0.012	0.000	0.000	0.000	0.000
102	A	109	VAL	0	0.037	0.013	14.835	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.007	-0.008	14.337	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	111	ILE	0	-0.041	-0.018	17.315	0.018	0.018	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.082	0.034	19.094	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.054	0.001	19.789	0.010	0.010	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.034	0.013	22.559	0.008	0.008	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.782	0.891	19.464	0.126	0.126	0.000	0.000	0.000	0.000
109	A	116	GLY	0	-0.022	0.013	25.147	0.007	0.007	0.000	0.000	0.000	0.000
110	A	117	ARG	1	0.876	0.936	26.652	0.061	0.061	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.931	0.947	29.084	0.055	0.055	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.968	-0.960	31.602	-0.042	-0.042	0.000	0.000	0.000	0.000
113	A	120	GLY	0	-0.014	-0.005	34.362	0.003	0.003	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.846	0.922	32.395	0.041	0.041	0.000	0.000	0.000	0.000
115	A	122	SER	0	0.020	0.011	34.481	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	123	TYR	0	0.046	0.016	24.598	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	124	GLU	-1	-0.894	-0.967	30.570	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.922	-0.955	32.456	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	126	THR	0	-0.006	-0.010	28.856	0.001	0.001	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.756	-0.867	26.722	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.908	-0.956	28.725	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	129	LEU	0	0.041	0.037	31.166	0.002	0.002	0.000	0.000	0.000	0.000
123	A	130	PHE	0	-0.001	-0.016	22.050	0.000	0.000	0.000	0.000	0.000	0.000
124	A	131	ILE	0	-0.026	-0.021	26.477	0.001	0.001	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.942	-0.969	27.874	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.022	-0.028	28.385	0.006	0.006	0.000	0.000	0.000	0.000
127	A	134	MET	0	-0.033	-0.007	21.851	0.002	0.002	0.000	0.000	0.000	0.000
128	A	135	LYS	1	0.931	0.962	26.142	0.018	0.018	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.985	1.009	28.336	0.007	0.007	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.015	-0.018	24.572	0.004	0.004	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.085	-0.021	22.622	0.007	0.007	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.942	-0.961	26.115	0.009	0.009	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.067	-0.037	29.109	0.003	0.003	0.000	0.000	0.000	0.000
134	A	141	THR	0	-0.010	-0.014	24.566	0.004	0.004	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.921	-0.959	25.469	0.052	0.052	0.000	0.000	0.000	0.000
136	A	143	HIS	0	0.025	-0.006	20.747	0.011	0.011	0.000	0.000	0.000	0.000
137	A	144	ALA	0	-0.034	0.006	19.618	0.011	0.011	0.000	0.000	0.000	0.000
138	A	145	LYS	1	0.956	0.985	13.381	-0.185	-0.185	0.000	0.000	0.000	0.000
139	A	146	PHE	0	0.022	0.000	17.303	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.024	-0.004	12.601	0.002	0.002	0.000	0.000	0.000	0.000
141	A	148	ILE	0	0.038	0.012	15.537	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.870	-0.946	14.512	-0.256	-0.256	0.000	0.000	0.000	0.000
143	A	150	PRO	0	-0.033	-0.005	14.586	0.025	0.025	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.032	0.003	16.592	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	152	ASN	0	0.044	0.000	19.189	0.021	0.021	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.874	0.890	21.127	0.095	0.095	0.000	0.000	0.000	0.000
147	A	154	TYR	0	-0.087	-0.029	24.474	0.008	0.008	0.000	0.000	0.000	0.000
148	A	155	GLU	-1	-0.917	-0.953	21.567	-0.109	-0.109	0.000	0.000	0.000	0.000
149	A	156	THR	0	0.013	-0.014	22.691	0.007	0.007	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.780	-0.857	25.434	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	158	PHE	0	0.005	-0.009	25.581	0.003	0.003	0.000	0.000	0.000	0.000
152	A	159	ILE	0	-0.044	-0.015	19.621	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	160	ASN	0	-0.035	-0.033	20.751	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	161	THR	0	0.048	0.034	18.128	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	162	ILE	0	0.005	-0.021	11.993	0.001	0.001	0.000	0.000	0.000	0.000
156	A	163	ASP	-1	-0.829	-0.903	16.213	-0.139	-0.139	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.888	-0.942	19.185	-0.086	-0.086	0.000	0.000	0.000	0.000
158	A	165	ALA	0	0.019	-0.001	16.957	0.013	0.013	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.040	-0.016	15.358	0.021	0.021	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.776	0.860	18.924	0.084	0.084	0.000	0.000	0.000	0.000
161	A	168	ILE	0	0.054	0.024	21.915	0.012	0.012	0.000	0.000	0.000	0.000
162	A	169	LEU	0	-0.031	-0.009	16.390	0.011	0.011	0.000	0.000	0.000	0.000
163	A	170	ARG	1	0.893	0.945	20.184	0.091	0.091	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.868	0.950	23.388	0.050	0.050	0.000	0.000	0.000	0.000
165	A	172	ILE	0	-0.039	-0.010	22.141	0.007	0.007	0.000	0.000	0.000	0.000
166	A	173	ASN	0	-0.071	-0.034	23.751	0.008	0.008	0.000	0.000	0.000	0.000
167	A	174	SER	0	0.065	0.025	22.278	0.013	0.013	0.000	0.000	0.000	0.000
168	A	175	ASN	0	0.014	0.019	17.572	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	176	ARG	1	0.831	0.937	17.160	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	177	VAL	0	-0.001	0.002	18.311	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.015	0.001	14.426	0.007	0.007	0.000	0.000	0.000	0.000
172	A	179	ILE	0	-0.030	-0.017	12.064	0.005	0.005	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.024	-0.005	10.205	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	181	ALA	0	0.019	0.004	9.085	0.051	0.051	0.000	0.000	0.000	0.000
175	A	182	ASP	-1	-0.771	-0.897	9.631	-0.340	-0.340	0.000	0.000	0.000	0.000
176	A	183	THR	0	0.014	-0.026	8.979	0.021	0.021	0.000	0.000	0.000	0.000
177	A	184	PHE	0	-0.024	0.007	11.697	0.038	0.038	0.000	0.000	0.000	0.000
178	A	185	HIS	0	0.052	0.023	14.943	0.032	0.032	0.000	0.000	0.000	0.000
179	A	186	MET	0	-0.047	-0.018	9.396	0.001	0.001	0.000	0.000	0.000	0.000
180	A	187	ASN	0	-0.031	-0.016	15.009	0.016	0.016	0.000	0.000	0.000	0.000
181	A	188	ILE	0	-0.077	-0.019	16.402	0.017	0.017	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.748	-0.862	18.446	-0.096	-0.096	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.841	-0.885	14.259	-0.204	-0.204	0.000	0.000	0.000	0.000
184	A	191	VAL	0	-0.008	0.009	17.361	0.008	0.008	0.000	0.000	0.000	0.000
185	A	192	ASN	0	0.034	0.012	14.828	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.077	0.029	10.078	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	194	PRO	0	0.014	0.002	10.022	-0.054	-0.054	0.000	0.000	0.000	0.000
188	A	195	GLU	-1	-0.930	-0.980	11.101	-0.169	-0.169	0.000	0.000	0.000	0.000
189	A	196	SER	0	-0.031	-0.035	13.097	0.011	0.011	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.007	-0.006	6.574	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.920	0.970	10.238	0.210	0.210	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.813	0.908	11.721	0.201	0.201	0.000	0.000	0.000	0.000
193	A	200	ALA	0	-0.027	-0.007	11.126	0.033	0.033	0.000	0.000	0.000	0.000
194	A	201	GLY	0	0.039	0.012	10.297	0.052	0.052	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-0.926	-0.966	9.695	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	203	LYS	1	0.913	0.959	11.339	0.123	0.123	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.002	0.020	6.285	0.020	0.020	0.000	0.000	0.000	0.000
198	A	205	TYR	0	-0.117	-0.087	8.652	0.007	0.007	0.000	0.000	0.000	0.000
199	A	206	HIS	0	-0.036	-0.031	7.962	0.018	0.018	0.000	0.000	0.000	0.000
200	A	207	PHE	0	0.022	0.002	5.027	-0.101	-0.101	0.000	0.000	0.000	0.000
201	A	208	HIS	1	0.856	0.922	7.140	0.321	0.321	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.005	-0.001	6.907	0.002	0.002	0.000	0.000	0.000	0.000
203	A	210	ALA	0	0.049	0.022	9.845	0.021	0.021	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.715	-0.846	13.181	-0.058	-0.058	0.000	0.000	0.000	0.000
205	A	212	SER	0	0.026	0.009	15.161	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	213	ASN	0	0.006	-0.002	17.586	-0.010	-0.010	0.000	0.000	0.000	0.000
207	A	214	ARG	1	0.925	0.956	17.095	0.115	0.115	0.000	0.000	0.000	0.000
208	A	215	TRP	0	-0.037	-0.006	18.127	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	216	ALA	0	0.089	0.030	15.641	-0.010	-0.010	0.000	0.000	0.000	0.000
210	A	217	PRO	0	-0.044	-0.030	11.371	0.011	0.011	0.000	0.000	0.000	0.000
211	A	218	GLY	0	-0.003	-0.004	13.690	0.014	0.014	0.000	0.000	0.000	0.000
212	A	219	CYS	0	-0.054	-0.013	15.547	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	220	GLY	0	-0.016	-0.003	17.368	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	221	HIS	0	-0.051	-0.028	17.962	0.004	0.004	0.000	0.000	0.000	0.000
215	A	222	PHE	0	-0.014	-0.011	9.658	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	223	ASP	-1	-0.808	-0.884	12.313	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	224	PHE	0	0.031	-0.006	8.393	-0.027	-0.027	0.000	0.000	0.000	0.000
218	A	225	ARG	1	0.962	0.990	7.659	-0.087	-0.087	0.000	0.000	0.000	0.000
219	A	226	SER	0	-0.028	-0.038	8.265	0.014	0.014	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.009	0.010	5.018	-0.077	-0.077	0.000	0.000	0.000	0.000
221	A	228	PHE	0	0.050	-0.001	3.228	-2.323	-1.481	1.919	-0.643	-2.117	-0.002
222	A	229	ASN	0	-0.061	-0.017	4.485	0.039	0.185	-0.001	-0.012	-0.133	0.000
223	A	230	THR	0	0.019	0.016	6.874	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	231	LEU	0	-0.021	-0.015	2.102	2.894	-3.610	12.178	-1.732	-3.942	-0.002
225	A	232	LYS	1	0.924	0.963	3.913	-1.488	-0.960	0.006	-0.076	-0.458	0.000
226	A	233	GLU	-1	-0.957	-0.974	5.179	-0.206	-0.201	-0.001	-0.001	-0.003	0.000
227	A	234	ILE	0	-0.081	-0.030	5.985	0.083	0.083	0.000	0.000	0.000	0.000
228	A	235	GLY	0	0.002	0.010	6.500	0.104	0.104	0.000	0.000	0.000	0.000
229	A	236	TYR	0	-0.064	-0.054	2.068	1.789	-1.367	8.586	-1.387	-4.042	-0.002
230	A	237	ASN	0	0.015	-0.005	2.205	-6.794	-3.473	2.303	-2.685	-2.940	-0.013
231	A	238	ARG	1	0.823	0.902	3.272	1.801	1.826	0.153	0.581	-0.759	-0.002
232	A	239	TYR	0	0.026	-0.008	2.628	-3.000	-1.232	1.029	-1.363	-1.434	-0.014
233	A	240	VAL	0	0.001	0.030	2.539	-1.650	-0.660	1.350	-0.383	-1.958	-0.001
234	A	241	SER	0	-0.024	-0.026	5.229	0.109	0.143	-0.001	-0.003	-0.029	0.000
235	A	242	VAL	0	0.004	-0.005	8.921	0.050	0.050	0.000	0.000	0.000	0.000
236	A	243	GLU	-1	-0.942	-0.975	11.113	-0.166	-0.166	0.000	0.000	0.000	0.000
237	A	244	CYS	0	0.009	0.010	14.029	0.009	0.009	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.003	0.005	16.548	0.006	0.006	0.000	0.000	0.000	0.000
239	A	246	PRO	0	-0.011	0.016	19.519	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	247	LEU	0	-0.053	-0.013	20.592	0.010	0.010	0.000	0.000	0.000	0.000
241	A	248	PRO	0	0.022	-0.020	19.894	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	249	GLY	0	0.070	0.017	22.203	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	250	GLY	0	-0.003	0.010	23.789	0.001	0.001	0.000	0.000	0.000	0.000
244	A	251	MET	0	-0.014	-0.028	20.220	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	252	GLU	-1	-0.890	-0.955	19.285	-0.087	-0.087	0.000	0.000	0.000	0.000
246	A	253	GLU	-1	-0.826	-0.904	18.926	-0.063	-0.063	0.000	0.000	0.000	0.000
247	A	254	ALA	0	0.009	0.012	17.942	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	255	ALA	0	0.019	0.008	14.916	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	256	GLU	-1	-0.910	-0.956	14.037	-0.108	-0.108	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.019	-0.013	14.868	0.004	0.004	0.000	0.000	0.000	0.000
251	A	258	ALA	0	0.009	0.000	11.964	0.023	0.023	0.000	0.000	0.000	0.000
252	A	259	PHE	0	-0.003	0.007	9.311	0.051	0.051	0.000	0.000	0.000	0.000
253	A	260	LYS	1	0.939	0.969	10.303	0.055	0.055	0.000	0.000	0.000	0.000
254	A	261	THR	0	-0.031	-0.015	11.828	0.056	0.056	0.000	0.000	0.000	0.000
255	A	262	LEU	0	0.025	0.004	6.661	0.111	0.111	0.000	0.000	0.000	0.000
256	A	263	LYS	1	0.929	0.960	7.061	0.589	0.589	0.000	0.000	0.000	0.000
257	A	264	GLU	-1	-0.990	-0.997	8.377	0.123	0.123	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.055	-0.011	7.228	-0.036	-0.036	0.000	0.000	0.000	0.000
259	A	266	ILE	0	-0.100	-0.028	3.194	-0.804	0.049	0.585	-0.190	-1.248	0.001

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