FMO DATABASE

FMODB ID: V52M1

Calculation Name: 1WY5-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: 1WY5

Chain ID: A

ChEMBL ID:
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UniProt ID: O67728

Base Structure: X-ray

Registration Date: 2023-06-21

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	311
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4767588.325011
FMO2-HF: Nuclear repulsion	4640524.865225
FMO2-HF: Total energy	-127063.459786
FMO2-MP2: Total energy	-127438.978948

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.
-4.495	-4.398	14.624	-3.905	-10.815	-0.002

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 : -0.020 / q_NPA : -0.011

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	PRO	0	0.043	-0.001	3.716	-0.920	1.464	-0.011	-1.164	-1.209	0.003
4	A	4	GLU	-1	-0.815	-0.887	5.871	1.887	1.887	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.027	-0.011	2.690	-3.309	-2.022	1.906	-1.284	-1.909	-0.004
6	A	6	ARG	1	0.920	0.972	2.628	1.701	4.357	1.762	-1.415	-3.002	0.000
7	A	7	VAL	0	0.017	0.018	3.969	-0.729	-1.759	0.048	1.231	-0.249	0.000
8	A	8	ILE	0	0.037	0.016	7.464	-0.262	-0.262	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.967	0.987	2.395	1.101	-4.099	10.919	-1.273	-4.446	-0.001
10	A	10	LYS	1	0.814	0.885	5.668	-0.782	-0.782	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.017	0.019	7.823	-0.223	-0.223	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.020	-0.019	8.856	-0.147	-0.147	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.004	0.002	8.383	-0.130	-0.130	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.017	0.024	10.315	-0.103	-0.103	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.033	-0.014	13.246	-0.069	-0.069	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.089	-0.048	13.087	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.840	-0.912	13.359	0.177	0.177	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.875	-0.956	16.045	0.120	0.120	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.871	0.954	17.883	-0.285	-0.285	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.039	-0.013	16.914	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.003	-0.010	18.227	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.079	-0.052	20.952	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.055	0.025	23.681	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.798	-0.882	24.648	0.220	0.220	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.872	0.931	25.794	-0.199	-0.199	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.876	0.947	27.392	-0.156	-0.156	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.001	-0.001	22.887	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.034	0.039	26.116	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.012	-0.022	21.642	0.004	0.004	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.007	-0.002	24.914	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.060	-0.054	22.498	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.017	-0.010	25.067	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.112	0.040	24.908	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.035	0.037	22.901	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.011	-0.011	16.655	0.030	0.030	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.862	-0.931	17.534	0.201	0.201	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.002	0.005	18.371	0.044	0.044	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.025	0.027	18.466	0.035	0.035	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.004	0.002	13.158	0.051	0.051	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.022	-0.014	15.516	0.086	0.086	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.012	-0.011	17.272	0.035	0.035	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.800	-0.856	14.617	0.710	0.710	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.003	0.002	12.205	0.079	0.079	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.010	-0.025	14.820	0.035	0.035	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.013	-0.015	17.890	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.911	0.978	10.576	-1.311	-1.311	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.056	-0.034	12.084	0.037	0.037	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.971	1.010	16.360	-0.360	-0.360	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.004	-0.013	20.088	-0.063	-0.063	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.005	0.013	13.551	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.020	-0.001	14.728	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.064	-0.024	19.587	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.029	-0.009	21.088	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.892	0.921	24.214	-0.252	-0.252	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.957	-0.996	27.027	0.219	0.219	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.001	0.019	22.313	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.029	0.031	25.561	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.007	-0.006	24.219	0.007	0.007	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.038	0.017	27.835	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.029	-0.005	29.173	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.024	-0.018	30.908	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.011	-0.002	32.884	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	HIS	1	0.780	0.839	31.467	-0.079	-0.079	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.045	0.033	36.417	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.068	-0.017	34.391	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.907	0.942	33.341	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.812	-0.901	37.162	0.041	0.041	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.046	-0.032	32.466	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.005	0.024	33.201	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.828	-0.926	34.185	0.074	0.074	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.847	0.921	29.139	-0.065	-0.065	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.827	-0.922	30.134	0.091	0.091	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.860	-0.938	30.464	0.105	0.105	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.939	-0.970	32.487	0.112	0.112	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.008	0.013	23.541	0.012	0.012	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.069	-0.041	27.913	0.021	0.021	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.940	0.973	28.988	-0.091	-0.091	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.957	-0.984	29.638	0.134	0.134	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.001	0.002	21.155	0.023	0.023	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.004	-0.010	26.130	0.022	0.022	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.937	0.970	28.233	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.956	-0.959	24.513	0.237	0.237	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.802	0.889	18.054	-0.388	-0.388	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.044	-0.008	25.159	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.047	-0.009	23.578	0.009	0.009	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.953	0.995	28.451	-0.158	-0.158	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.001	-0.017	29.765	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.039	-0.020	31.624	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.005	-0.007	33.042	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.029	0.017	35.273	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.882	0.932	36.863	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.877	-0.933	39.068	0.062	0.062	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.822	-0.898	39.671	0.041	0.041	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.009	0.001	36.450	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.912	0.946	39.030	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.023	-0.014	41.406	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.065	0.031	41.459	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	-0.010	-0.021	40.597	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.883	0.947	42.480	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.958	-0.964	45.869	0.029	0.029	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.035	-0.018	44.147	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.874	0.943	44.957	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	MET	0	0.013	0.038	40.365	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.088	-0.066	37.080	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.047	0.002	36.333	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.833	-0.907	30.550	0.032	0.032	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.841	-0.917	33.835	0.032	0.032	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.057	0.033	35.758	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.038	0.018	34.651	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.874	0.940	27.229	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.015	-0.015	33.183	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.046	0.018	36.314	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.966	1.003	26.164	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.054	-0.053	26.645	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.922	1.002	33.159	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.060	0.027	32.943	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.054	-0.037	29.041	0.006	0.006	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.940	0.949	32.551	-0.088	-0.088	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.837	-0.907	34.493	0.082	0.082	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.013	0.004	33.548	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.053	-0.028	30.497	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.948	-0.979	33.841	0.098	0.098	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.052	-0.038	37.210	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.864	-0.927	34.870	0.117	0.117	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.034	0.000	35.328	0.008	0.008	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.064	-0.042	29.166	0.013	0.013	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.741	-0.867	28.367	0.175	0.175	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.123	-0.057	25.452	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.031	0.019	26.073	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.005	0.008	21.186	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.002	-0.011	21.790	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.012	-0.007	19.146	0.026	0.026	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.046	-0.033	18.958	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.003	-0.001	15.550	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.023	0.016	12.856	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.023	-0.037	15.960	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.807	-0.895	18.161	0.075	0.075	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.052	-0.015	18.217	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.007	0.003	19.044	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.837	-0.936	20.995	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.047	-0.033	23.729	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.049	-0.023	23.422	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.040	0.005	24.015	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.026	-0.014	26.861	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.023	-0.003	28.142	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.044	-0.018	28.758	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.053	-0.034	30.692	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.924	0.961	32.811	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.032	0.048	34.158	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.013	-0.005	30.556	0.008	0.008	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.014	-0.001	32.547	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.026	-0.006	28.264	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.893	-0.944	28.053	0.024	0.024	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.038	0.008	27.994	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.043	-0.021	26.150	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.021	0.011	22.925	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.005	0.016	22.952	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.028	-0.013	19.958	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.054	0.015	22.009	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.007	-0.001	17.938	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.956	0.980	19.993	-0.160	-0.160	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.927	-0.974	22.819	0.083	0.083	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.913	-0.950	26.418	0.091	0.091	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.095	0.040	28.311	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.026	0.001	24.332	0.014	0.014	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.781	0.901	20.948	-0.202	-0.202	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.858	0.946	19.455	-0.133	-0.133	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.046	0.007	15.983	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.050	0.019	13.247	0.074	0.074	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.002	0.016	14.348	-0.031	-0.031	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.083	-0.071	10.581	-0.081	-0.081	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.056	-0.020	9.897	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.952	0.982	9.513	0.371	0.371	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.994	0.985	12.616	0.028	0.028	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.059	0.023	11.305	0.052	0.052	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.805	-0.888	7.300	0.120	0.120	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.010	-0.002	9.784	0.135	0.135	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.932	-0.971	12.452	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.958	-0.983	8.447	-0.786	-0.786	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.094	-0.059	9.061	0.083	0.083	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.023	0.000	10.456	0.042	0.042	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.953	0.987	13.199	0.102	0.102	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.016	0.000	8.260	-0.012	-0.012	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.804	0.879	11.277	-0.838	-0.838	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.010	0.022	13.579	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.085	-0.040	15.297	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.982	0.978	18.247	-0.222	-0.222	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.023	-0.017	17.567	0.030	0.030	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.029	0.024	22.655	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.977	-0.981	24.507	0.041	0.041	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.774	-0.905	25.330	0.094	0.094	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.741	-0.917	28.058	0.059	0.059	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.027	0.000	26.361	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.056	-0.029	25.360	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.098	-0.051	28.535	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.822	-0.894	31.475	0.057	0.057	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.057	-0.019	28.231	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.002	0.017	31.133	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.064	0.008	32.308	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.031	-0.032	32.988	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.955	0.987	25.963	-0.033	-0.033	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.066	0.029	28.163	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.870	0.947	29.177	0.024	0.024	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.053	0.013	25.789	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.904	0.963	22.996	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.015	-0.004	24.536	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.913	0.957	26.833	0.048	0.048	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.013	0.014	26.730	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.017	0.013	21.188	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.019	-0.014	22.940	-0.021	-0.021	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.898	-0.954	24.008	-0.158	-0.158	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.018	-0.007	23.369	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.854	0.917	16.250	0.231	0.231	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.925	0.982	20.832	0.140	0.140	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.035	0.007	23.464	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.027	-0.027	17.892	-0.051	-0.051	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.882	-0.936	15.273	-0.529	-0.529	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.046	-0.019	13.059	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.012	0.006	15.095	0.026	0.026	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.804	-0.905	13.776	-0.195	-0.195	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.868	-0.938	10.385	-0.430	-0.430	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.043	-0.029	12.955	0.026	0.026	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.017	0.007	16.256	0.026	0.026	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.009	0.005	11.870	0.028	0.028	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.953	0.969	12.948	0.379	0.379	0.000	0.000	0.000	0.000
226	A	226	MET	0	0.026	0.035	16.737	0.011	0.011	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.001	0.007	18.464	0.015	0.015	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.937	0.963	12.614	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	229	VAL	0	0.016	0.026	19.247	0.007	0.007	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.017	-0.008	21.895	0.011	0.011	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.830	0.902	19.010	-0.082	-0.082	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.061	0.052	22.928	0.008	0.008	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.903	-0.960	24.692	-0.044	-0.044	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.814	0.890	26.187	-0.037	-0.037	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.924	-0.954	25.620	0.041	0.041	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.090	0.054	28.597	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.051	-0.039	30.702	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.989	-1.004	30.687	0.036	0.036	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.896	-0.944	30.222	0.029	0.029	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.878	-0.941	34.096	0.007	0.007	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.054	-0.036	36.456	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.024	0.026	36.945	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.861	0.921	35.793	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.065	0.029	40.473	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	TYR	0	0.047	0.005	41.788	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.877	0.942	40.478	-0.030	-0.030	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.921	-0.949	44.718	0.008	0.008	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.056	-0.030	46.586	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.907	0.984	46.719	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.966	0.974	49.044	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.037	0.041	51.865	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.068	-0.043	51.143	0.002	0.002	0.000	0.000	0.000	0.000
253	A	253	CYS	0	-0.008	-0.019	52.454	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.005	-0.004	47.061	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.843	-0.937	51.112	0.004	0.004	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.004	0.001	51.425	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.868	0.919	52.593	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	LYS	1	1.002	1.034	49.890	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	259	LEU	0	0.001	-0.017	45.267	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.937	0.973	47.620	0.004	0.004	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.924	-0.957	49.429	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.878	0.959	44.097	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.078	0.026	40.852	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.056	0.023	41.643	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.009	0.001	37.104	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.064	0.015	37.354	0.003	0.003	0.000	0.000	0.000	0.000
267	A	267	GLN	0	-0.023	0.013	40.272	0.003	0.003	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.887	0.921	39.804	0.017	0.017	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.891	0.964	32.100	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.043	0.025	39.488	0.004	0.004	0.000	0.000	0.000	0.000
271	A	271	ILE	0	-0.011	-0.001	42.374	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.947	0.973	37.403	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.882	0.940	38.406	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.093	-0.046	41.574	0.002	0.002	0.000	0.000	0.000	0.000
275	A	275	ILE	0	0.002	0.003	44.645	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	GLY	0	-0.020	0.006	42.090	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.883	-0.952	42.169	0.018	0.018	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.943	0.949	36.050	-0.025	-0.025	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.852	-0.909	39.717	0.006	0.006	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.007	-0.004	40.375	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.886	-0.947	42.005	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.975	0.986	45.290	-0.011	-0.011	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.019	-0.012	41.616	0.000	0.000	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.719	-0.847	44.006	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.040	0.037	46.757	0.000	0.000	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.008	-0.012	48.023	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.888	0.943	45.198	0.011	0.011	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.015	0.003	48.749	0.000	0.000	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.011	0.005	51.900	0.000	0.000	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.084	-0.065	48.203	0.001	0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.911	-0.959	52.767	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.901	0.952	55.181	0.005	0.005	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.026	-0.016	57.422	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.077	0.032	59.087	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.949	-0.984	57.526	0.007	0.007	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.009	-0.003	51.764	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	297	ASN	0	0.086	0.031	54.686	0.003	0.003	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.027	-0.022	48.279	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.010	0.023	51.242	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.836	0.938	46.698	-0.018	-0.018	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.066	0.023	53.719	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.843	0.953	48.288	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.044	0.027	54.682	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.033	0.000	55.356	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.971	0.977	58.001	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.987	0.980	60.289	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.911	0.967	56.460	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.869	-0.911	55.473	0.009	0.009	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.825	0.881	50.569	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	310	TRP	0	-0.004	0.019	53.434	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	LEU	0	0.043	0.021	49.687	-0.001	-0.001	0.000	0.000	0.000	0.000

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