FMO DATABASE

FMODB ID: VQ841

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	OptHSide
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	-3631520.122765
FMO2-HF: Nuclear repulsion	3528590.244663
FMO2-HF: Total energy	-102929.878102
FMO2-MP2: Total energy	-103230.676407

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.
-16.498	-8.767	19.754	-8.171	-19.313	-0.042

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 : -0.039 / q_NPA : -0.014

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	0.042	0.026	3.813	-1.492	0.830	-0.028	-1.050	-1.243	0.000
4	A	4	SER	0	-0.026	-0.040	5.585	0.154	0.154	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.007	0.011	9.021	0.068	0.068	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.023	0.023	12.198	-0.002	-0.002	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.053	-0.013	14.876	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.015	-0.003	18.220	0.002	0.002	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.014	-0.024	21.574	0.000	0.000	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.053	-0.039	24.477	0.001	0.001	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.845	-0.903	27.748	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	19	PHE	0	0.065	0.023	24.091	0.001	0.001	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.920	0.936	26.613	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	21	GLY	0	0.005	0.012	26.799	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	22	ASP	-1	-0.810	-0.893	24.695	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	23	LEU	0	0.006	0.011	21.222	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.899	0.945	21.865	0.001	0.001	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.957	0.980	22.590	0.006	0.006	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.016	0.003	20.094	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	27	MET	0	0.007	-0.011	17.829	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	28	GLU	-1	-0.915	-0.965	18.050	-0.031	-0.031	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.061	-0.018	17.465	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	30	ALA	0	0.009	-0.005	14.037	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	31	LYS	1	0.846	0.928	14.342	0.048	0.048	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.855	0.925	16.086	0.015	0.015	0.000	0.000	0.000	0.000
26	A	33	VAL	0	-0.028	-0.011	13.261	0.002	0.002	0.000	0.000	0.000	0.000
27	A	34	GLY	0	-0.007	0.003	12.667	0.007	0.007	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.099	-0.060	9.119	-0.107	-0.107	0.000	0.000	0.000	0.000
29	A	36	GLN	0	0.004	-0.006	5.685	-0.442	-0.442	0.000	0.000	0.000	0.000
30	A	37	ALA	0	-0.036	-0.016	9.772	0.116	0.116	0.000	0.000	0.000	0.000
31	A	38	VAL	0	0.000	0.005	11.469	-0.042	-0.042	0.000	0.000	0.000	0.000
32	A	39	GLU	-1	-0.719	-0.818	12.172	-0.145	-0.145	0.000	0.000	0.000	0.000
33	A	40	ILE	0	0.031	0.027	14.722	0.010	0.010	0.000	0.000	0.000	0.000
34	A	41	ALA	0	0.027	0.012	18.398	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	42	VAL	0	0.003	0.009	20.720	0.004	0.004	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.800	0.884	24.253	0.007	0.007	0.000	0.000	0.000	0.000
37	A	44	ASP	-1	-0.784	-0.890	27.202	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	45	PRO	0	0.038	0.015	25.505	0.001	0.001	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.069	-0.047	27.577	0.002	0.002	0.000	0.000	0.000	0.000
40	A	47	ILE	0	-0.006	0.001	30.828	0.001	0.001	0.000	0.000	0.000	0.000
41	A	48	VAL	0	-0.041	-0.009	26.192	0.000	0.000	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.863	-0.927	29.340	0.007	0.007	0.000	0.000	0.000	0.000
43	A	50	TRP	0	0.041	-0.027	22.440	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	51	ASN	0	-0.020	-0.008	25.129	0.004	0.004	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.794	-0.867	26.699	0.000	0.000	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.030	-0.004	21.642	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	54	LYS	1	0.897	0.966	21.752	-0.046	-0.046	0.000	0.000	0.000	0.000
48	A	55	ILE	0	0.019	0.024	22.526	0.002	0.002	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.021	0.008	22.386	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	57	SER	0	-0.055	-0.046	17.709	0.001	0.001	0.000	0.000	0.000	0.000
51	A	58	GLU	-1	-0.895	-0.987	19.471	0.036	0.036	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-1.004	-0.988	21.248	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	60	LEU	0	-0.006	0.002	19.341	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	61	ASN	0	-0.022	-0.017	15.595	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.051	-0.016	13.524	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	63	PRO	0	0.008	0.020	12.266	0.007	0.007	0.000	0.000	0.000	0.000
57	A	64	ILE	0	0.048	0.023	14.043	-0.042	-0.042	0.000	0.000	0.000	0.000
58	A	65	CYS	0	-0.077	-0.026	9.733	0.036	0.036	0.000	0.000	0.000	0.000
59	A	66	ALA	0	0.016	0.003	11.963	0.019	0.019	0.000	0.000	0.000	0.000
60	A	67	ILE	0	0.019	0.011	14.319	0.001	0.001	0.000	0.000	0.000	0.000
61	A	68	GLY	0	-0.001	-0.011	18.025	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	69	THR	0	0.020	-0.019	19.271	0.007	0.007	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.021	0.005	21.804	0.003	0.003	0.000	0.000	0.000	0.000
64	A	71	GLN	0	0.075	0.017	23.459	0.003	0.003	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.014	0.025	26.162	0.002	0.002	0.000	0.000	0.000	0.000
66	A	73	TYR	0	-0.027	-0.003	27.045	0.001	0.001	0.000	0.000	0.000	0.000
67	A	74	LEU	0	-0.041	-0.028	25.541	0.002	0.002	0.000	0.000	0.000	0.000
68	A	75	ALA	0	-0.024	-0.009	29.335	0.002	0.002	0.000	0.000	0.000	0.000
69	A	76	ASP	-1	-0.782	-0.872	31.186	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	77	GLY	0	0.008	0.024	32.138	0.001	0.001	0.000	0.000	0.000	0.000
71	A	78	LEU	0	-0.069	-0.038	30.276	0.000	0.000	0.000	0.000	0.000	0.000
72	A	79	SER	0	0.031	0.000	29.458	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.005	-0.005	25.490	0.002	0.002	0.000	0.000	0.000	0.000
74	A	81	THR	0	-0.001	-0.002	28.849	0.001	0.001	0.000	0.000	0.000	0.000
75	A	82	HIS	0	0.027	0.019	31.432	0.001	0.001	0.000	0.000	0.000	0.000
76	A	83	PRO	0	0.070	0.030	34.248	0.000	0.000	0.000	0.000	0.000	0.000
77	A	84	ASN	0	0.007	0.008	37.486	0.001	0.001	0.000	0.000	0.000	0.000
78	A	85	ASP	-1	-0.752	-0.873	37.705	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.902	-0.940	37.821	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	87	ILE	0	-0.022	-0.017	35.021	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.868	0.924	32.648	0.014	0.014	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.805	0.892	33.057	0.004	0.004	0.000	0.000	0.000	0.000
83	A	90	LYS	1	0.887	0.937	33.818	0.007	0.007	0.000	0.000	0.000	0.000
84	A	91	ALA	0	-0.012	0.004	30.100	0.000	0.000	0.000	0.000	0.000	0.000
85	A	92	ILE	0	0.004	-0.003	29.222	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.820	-0.902	29.180	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.730	0.868	27.948	0.012	0.012	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.022	-0.002	23.830	0.000	0.000	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.013	0.010	24.989	0.001	0.001	0.000	0.000	0.000	0.000
90	A	97	LYS	1	0.984	1.009	26.193	0.003	0.003	0.000	0.000	0.000	0.000
91	A	98	HIS	0	-0.041	-0.027	22.443	0.002	0.002	0.000	0.000	0.000	0.000
92	A	99	THR	0	-0.085	-0.054	21.586	0.002	0.002	0.000	0.000	0.000	0.000
93	A	100	GLU	-1	-0.893	-0.939	22.168	0.012	0.012	0.000	0.000	0.000	0.000
94	A	101	VAL	0	-0.028	-0.013	21.266	0.005	0.005	0.000	0.000	0.000	0.000
95	A	102	ALA	0	-0.010	-0.014	18.068	0.003	0.003	0.000	0.000	0.000	0.000
96	A	103	GLY	0	0.001	0.003	18.481	0.013	0.013	0.000	0.000	0.000	0.000
97	A	104	MET	0	-0.079	-0.031	20.676	0.010	0.010	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.036	-0.026	16.822	0.003	0.003	0.000	0.000	0.000	0.000
99	A	106	GLY	0	-0.024	0.013	15.701	0.019	0.019	0.000	0.000	0.000	0.000
100	A	107	ALA	0	-0.051	-0.013	13.845	0.022	0.022	0.000	0.000	0.000	0.000
101	A	108	LEU	0	-0.049	-0.031	10.509	0.004	0.004	0.000	0.000	0.000	0.000
102	A	109	VAL	0	0.035	0.009	14.839	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	110	ILE	0	-0.006	-0.004	14.225	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	111	ILE	0	-0.035	-0.013	17.636	0.013	0.013	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.084	0.037	19.787	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.050	0.001	20.542	0.002	0.002	0.000	0.000	0.000	0.000
107	A	114	VAL	0	-0.030	0.010	23.242	0.003	0.003	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.764	0.874	20.050	0.059	0.059	0.000	0.000	0.000	0.000
109	A	116	GLY	0	-0.023	0.016	25.830	0.002	0.002	0.000	0.000	0.000	0.000
110	A	117	ARG	1	0.853	0.915	27.429	0.016	0.016	0.000	0.000	0.000	0.000
111	A	118	ARG	1	0.912	0.932	29.714	0.025	0.025	0.000	0.000	0.000	0.000
112	A	119	GLU	-1	-0.954	-0.956	32.163	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	120	GLY	0	-0.017	-0.009	34.973	0.001	0.001	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.828	0.922	33.012	0.020	0.020	0.000	0.000	0.000	0.000
115	A	122	SER	0	-0.023	-0.034	34.963	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	123	TYR	0	0.003	-0.027	24.901	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	GLU	-1	-0.846	-0.920	30.985	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	125	GLU	-1	-0.891	-0.944	32.853	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	126	THR	0	-0.010	-0.012	29.466	0.001	0.001	0.000	0.000	0.000	0.000
120	A	127	GLU	-1	-0.756	-0.864	27.155	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.847	-0.915	29.170	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	129	LEU	0	0.010	0.027	31.623	0.001	0.001	0.000	0.000	0.000	0.000
123	A	130	PHE	0	0.012	-0.009	22.623	0.000	0.000	0.000	0.000	0.000	0.000
124	A	131	ILE	0	-0.020	-0.024	26.726	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.932	-0.960	28.324	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	133	SER	0	-0.029	-0.030	28.973	0.003	0.003	0.000	0.000	0.000	0.000
127	A	134	MET	0	-0.038	-0.011	22.130	0.002	0.002	0.000	0.000	0.000	0.000
128	A	135	LYS	1	0.863	0.935	26.454	0.029	0.029	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.932	0.968	28.499	0.009	0.009	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.012	-0.015	24.876	0.003	0.003	0.000	0.000	0.000	0.000
131	A	138	LEU	0	-0.082	-0.028	22.452	0.004	0.004	0.000	0.000	0.000	0.000
132	A	139	GLU	-1	-0.882	-0.918	26.113	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.071	-0.038	29.170	0.003	0.003	0.000	0.000	0.000	0.000
134	A	141	THR	0	-0.002	-0.002	24.613	0.003	0.003	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.866	-0.926	25.465	0.026	0.026	0.000	0.000	0.000	0.000
136	A	143	HIS	0	-0.031	-0.038	20.745	0.006	0.006	0.000	0.000	0.000	0.000
137	A	144	ALA	0	-0.026	0.013	19.615	0.006	0.006	0.000	0.000	0.000	0.000
138	A	145	LYS	1	0.953	0.985	13.538	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	146	PHE	0	0.023	0.005	17.305	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.023	-0.009	12.950	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	148	ILE	0	0.038	0.016	16.142	0.010	0.010	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.833	-0.910	15.061	-0.102	-0.102	0.000	0.000	0.000	0.000
143	A	150	PRO	0	-0.027	0.007	15.113	0.016	0.016	0.000	0.000	0.000	0.000
144	A	151	LEU	0	-0.030	-0.002	17.175	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	ASN	0	0.035	-0.007	19.788	0.000	0.000	0.000	0.000	0.000	0.000
146	A	153	ARG	1	0.866	0.872	21.659	0.022	0.022	0.000	0.000	0.000	0.000
147	A	154	TYR	0	-0.073	-0.025	25.054	0.001	0.001	0.000	0.000	0.000	0.000
148	A	155	GLU	-1	-0.893	-0.949	22.182	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	156	THR	0	0.030	0.011	23.303	0.001	0.001	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.781	-0.859	25.980	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	158	PHE	0	0.007	-0.009	26.183	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	159	ILE	0	-0.049	-0.008	20.214	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	160	ASN	0	-0.026	-0.037	21.257	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	161	THR	0	0.043	0.025	18.420	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	162	ILE	0	0.010	-0.016	12.339	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	163	ASP	-1	-0.824	-0.880	16.448	-0.123	-0.123	0.000	0.000	0.000	0.000
157	A	164	ASP	-1	-0.790	-0.867	19.300	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	165	ALA	0	0.040	0.014	17.274	0.005	0.005	0.000	0.000	0.000	0.000
159	A	166	LEU	0	-0.028	-0.011	15.408	0.007	0.007	0.000	0.000	0.000	0.000
160	A	167	ARG	1	0.740	0.836	19.081	0.062	0.062	0.000	0.000	0.000	0.000
161	A	168	ILE	0	0.053	0.027	22.267	0.007	0.007	0.000	0.000	0.000	0.000
162	A	169	LEU	0	-0.024	-0.002	16.599	0.006	0.006	0.000	0.000	0.000	0.000
163	A	170	ARG	1	0.892	0.948	20.635	0.096	0.096	0.000	0.000	0.000	0.000
164	A	171	LYS	1	0.819	0.903	23.519	0.044	0.044	0.000	0.000	0.000	0.000
165	A	172	ILE	0	-0.025	-0.014	22.700	0.006	0.006	0.000	0.000	0.000	0.000
166	A	173	ASN	0	-0.067	-0.033	23.836	0.003	0.003	0.000	0.000	0.000	0.000
167	A	174	SER	0	0.085	0.036	22.474	0.009	0.009	0.000	0.000	0.000	0.000
168	A	175	ASN	0	0.011	0.018	17.630	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	176	ARG	1	0.818	0.918	17.154	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	177	VAL	0	-0.003	0.000	18.417	0.001	0.001	0.000	0.000	0.000	0.000
171	A	178	GLY	0	0.026	0.009	14.811	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	179	ILE	0	-0.033	-0.017	12.236	0.015	0.015	0.000	0.000	0.000	0.000
173	A	180	LEU	0	-0.024	-0.005	10.886	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	181	ALA	0	0.019	0.002	9.595	0.037	0.037	0.000	0.000	0.000	0.000
175	A	182	ASP	-1	-0.754	-0.894	10.296	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	183	THR	0	0.002	-0.018	9.470	0.011	0.011	0.000	0.000	0.000	0.000
177	A	184	PHE	0	-0.006	0.012	12.183	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	185	HIS	0	0.077	0.034	15.570	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	186	MET	0	-0.059	-0.019	9.747	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	187	ASN	0	-0.030	-0.017	15.434	0.006	0.006	0.000	0.000	0.000	0.000
181	A	188	ILE	0	-0.069	-0.018	17.025	0.000	0.000	0.000	0.000	0.000	0.000
182	A	189	GLU	-1	-0.757	-0.846	18.865	-0.030	-0.030	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.831	-0.871	14.657	-0.119	-0.119	0.000	0.000	0.000	0.000
184	A	191	VAL	0	-0.018	0.002	17.860	0.010	0.010	0.000	0.000	0.000	0.000
185	A	192	ASN	0	0.008	-0.001	15.294	0.007	0.007	0.000	0.000	0.000	0.000
186	A	193	ILE	0	0.071	0.024	10.766	-0.026	-0.026	0.000	0.000	0.000	0.000
187	A	194	PRO	0	0.012	0.002	10.348	-0.053	-0.053	0.000	0.000	0.000	0.000
188	A	195	GLU	-1	-0.882	-0.954	11.415	-0.175	-0.175	0.000	0.000	0.000	0.000
189	A	196	SER	0	-0.028	-0.051	13.671	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	197	LEU	0	-0.009	-0.003	7.222	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	198	LYS	1	0.801	0.894	9.947	0.278	0.278	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.774	0.870	11.882	0.153	0.153	0.000	0.000	0.000	0.000
193	A	200	ALA	0	-0.028	-0.008	11.123	0.022	0.022	0.000	0.000	0.000	0.000
194	A	201	GLY	0	0.036	0.010	10.623	0.033	0.033	0.000	0.000	0.000	0.000
195	A	202	GLU	-1	-0.929	-0.966	9.959	-0.228	-0.228	0.000	0.000	0.000	0.000
196	A	203	LYS	1	0.917	0.960	11.754	0.183	0.183	0.000	0.000	0.000	0.000
197	A	204	LEU	0	0.001	0.019	6.443	0.048	0.048	0.000	0.000	0.000	0.000
198	A	205	TYR	0	-0.110	-0.082	8.882	-0.066	-0.066	0.000	0.000	0.000	0.000
199	A	206	HIS	0	-0.021	-0.021	8.232	-0.044	-0.044	0.000	0.000	0.000	0.000
200	A	207	PHE	0	0.010	-0.003	5.550	-0.030	-0.030	0.000	0.000	0.000	0.000
201	A	208	HIS	1	0.807	0.885	7.935	0.102	0.102	0.000	0.000	0.000	0.000
202	A	209	VAL	0	-0.006	-0.007	7.459	0.053	0.053	0.000	0.000	0.000	0.000
203	A	210	ALA	0	0.064	0.033	10.575	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	211	ASP	-1	-0.724	-0.855	13.731	0.202	0.202	0.000	0.000	0.000	0.000
205	A	212	SER	0	0.022	0.001	15.752	-0.023	-0.023	0.000	0.000	0.000	0.000
206	A	213	ASN	0	-0.025	-0.018	18.238	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	214	ARG	1	0.907	0.952	17.714	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	215	TRP	0	-0.027	-0.005	18.768	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	216	ALA	0	0.096	0.034	15.697	0.016	0.016	0.000	0.000	0.000	0.000
210	A	217	PRO	0	-0.043	-0.031	11.391	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	218	GLY	0	-0.010	0.001	13.715	0.009	0.009	0.000	0.000	0.000	0.000
212	A	219	CYS	0	-0.051	-0.008	15.499	-0.033	-0.033	0.000	0.000	0.000	0.000
213	A	220	GLY	0	-0.009	0.001	17.755	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	221	HIS	0	-0.044	-0.018	18.516	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	222	PHE	0	-0.018	-0.008	10.556	-0.020	-0.020	0.000	0.000	0.000	0.000
216	A	223	ASP	-1	-0.808	-0.875	12.501	0.219	0.219	0.000	0.000	0.000	0.000
217	A	224	PHE	0	0.030	-0.006	9.095	0.014	0.014	0.000	0.000	0.000	0.000
218	A	225	ARG	1	0.939	0.981	7.973	-0.139	-0.139	0.000	0.000	0.000	0.000
219	A	226	SER	0	-0.014	-0.041	8.156	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	227	VAL	0	-0.005	0.007	5.915	-0.137	-0.137	0.000	0.000	0.000	0.000
221	A	228	PHE	0	0.051	0.002	2.762	-1.418	-2.439	4.930	-0.952	-2.957	0.002
222	A	229	ASN	0	-0.059	-0.021	3.894	-0.905	-0.613	0.002	-0.114	-0.179	-0.001
223	A	230	THR	0	0.023	0.024	6.401	-0.185	-0.185	0.000	0.000	0.000	0.000
224	A	231	LEU	0	-0.021	-0.018	2.287	0.107	-1.477	4.828	-0.876	-2.367	-0.004
225	A	232	LYS	1	0.863	0.931	3.494	-2.562	-1.785	0.041	-0.110	-0.708	-0.001
226	A	233	GLU	-1	-0.844	-0.903	4.462	-0.264	-0.221	-0.001	-0.007	-0.036	0.000
227	A	234	ILE	0	-0.068	-0.024	6.301	0.145	0.145	0.000	0.000	0.000	0.000
228	A	235	GLY	0	-0.001	0.010	6.084	0.173	0.173	0.000	0.000	0.000	0.000
229	A	236	TYR	0	-0.063	-0.053	2.273	-0.726	0.269	2.478	-0.715	-2.758	-0.003
230	A	237	ASN	0	0.007	-0.010	2.115	-8.304	-4.778	2.726	-2.960	-3.293	-0.017
231	A	238	ARG	1	0.837	0.904	3.192	2.648	2.581	0.154	0.653	-0.740	-0.002
232	A	239	TYR	0	0.027	0.000	2.636	-3.219	-1.460	0.981	-1.341	-1.399	-0.014
233	A	240	VAL	0	0.002	0.027	2.581	-1.154	-0.169	0.670	-0.276	-1.379	0.000
234	A	241	SER	0	0.003	-0.024	5.224	-0.067	-0.044	-0.001	-0.001	-0.020	0.000
235	A	242	VAL	0	-0.033	-0.012	8.910	0.102	0.102	0.000	0.000	0.000	0.000
236	A	243	GLU	-1	-0.949	-0.976	11.177	-0.050	-0.050	0.000	0.000	0.000	0.000
237	A	244	CYS	0	-0.001	0.004	14.415	0.021	0.021	0.000	0.000	0.000	0.000
238	A	245	LEU	0	0.005	0.015	16.952	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	246	PRO	0	-0.010	0.016	19.579	0.008	0.008	0.000	0.000	0.000	0.000
240	A	247	LEU	0	-0.055	-0.011	20.658	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	248	PRO	0	0.037	-0.013	19.946	0.009	0.009	0.000	0.000	0.000	0.000
242	A	249	GLY	0	0.046	0.004	22.224	0.000	0.000	0.000	0.000	0.000	0.000
243	A	250	GLY	0	0.007	0.017	23.841	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	251	MET	0	-0.017	-0.031	20.183	0.004	0.004	0.000	0.000	0.000	0.000
245	A	252	GLU	-1	-0.868	-0.929	19.288	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	253	GLU	-1	-0.823	-0.914	18.905	0.039	0.039	0.000	0.000	0.000	0.000
247	A	254	ALA	0	0.009	0.014	18.054	0.012	0.012	0.000	0.000	0.000	0.000
248	A	255	ALA	0	0.023	0.011	14.915	0.020	0.020	0.000	0.000	0.000	0.000
249	A	256	GLU	-1	-0.900	-0.949	14.018	0.009	0.009	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.027	-0.016	14.833	0.020	0.020	0.000	0.000	0.000	0.000
251	A	258	ALA	0	0.004	0.001	12.054	0.045	0.045	0.000	0.000	0.000	0.000
252	A	259	PHE	0	-0.012	-0.001	8.699	0.110	0.110	0.000	0.000	0.000	0.000
253	A	260	LYS	1	0.928	0.971	10.256	-0.067	-0.067	0.000	0.000	0.000	0.000
254	A	261	THR	0	-0.021	-0.023	11.910	0.070	0.070	0.000	0.000	0.000	0.000
255	A	262	LEU	0	0.005	-0.005	6.709	0.194	0.194	0.000	0.000	0.000	0.000
256	A	263	LYS	1	0.934	0.967	6.828	0.594	0.594	0.000	0.000	0.000	0.000
257	A	264	GLU	-1	-0.960	-0.983	8.306	0.278	0.278	0.000	0.000	0.000	0.000
258	A	265	LEU	0	-0.052	-0.008	7.065	-0.107	-0.107	0.000	0.000	0.000	0.000
259	A	266	ILE	0	-0.054	-0.005	2.844	-0.250	-0.569	2.974	-0.422	-2.234	-0.002

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