FMO DATABASE

FMODB ID: G6Q11

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4781706.496218
FMO2-HF: Nuclear repulsion	4654639.324456
FMO2-HF: Total energy	-127067.171762
FMO2-MP2: Total energy	-127442.597628

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.
-6.824	-2.842	7.364	-1.646	-9.697	-0.01

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 : -0.018 / q_NPA : -0.008

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	0.068	0.026	3.844	0.476	2.421	0.057	-0.828	-1.174	0.002
4	A	4	GLU	-1	-0.764	-0.854	6.241	1.580	1.580	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.043	-0.041	2.542	-1.546	0.119	1.816	-1.407	-2.073	-0.013
6	A	6	ARG	1	0.846	0.884	2.907	-2.130	-0.492	4.557	-2.173	-4.022	0.003
7	A	7	VAL	0	0.012	0.012	3.565	1.118	-1.741	0.101	3.181	-0.422	-0.001
8	A	8	ILE	0	0.021	0.010	6.676	-0.332	-0.332	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.972	0.987	3.033	-2.635	-1.090	0.834	-0.417	-1.961	-0.001
10	A	10	LYS	1	0.812	0.885	5.329	-1.811	-1.763	-0.001	-0.002	-0.045	0.000
11	A	11	VAL	0	0.025	0.015	8.164	-0.272	-0.272	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.018	-0.007	7.949	-0.146	-0.146	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.011	0.008	9.032	-0.120	-0.120	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.010	-0.002	10.762	-0.102	-0.102	0.000	0.000	0.000	0.000
15	A	15	GLN	0	-0.015	-0.012	13.358	-0.063	-0.063	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.077	-0.040	13.385	-0.078	-0.078	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.781	-0.858	14.667	0.298	0.298	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.795	-0.869	16.724	0.217	0.217	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.830	0.922	18.038	-0.223	-0.223	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.015	0.007	16.648	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.008	0.001	17.940	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.001	-0.013	20.743	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.020	-0.007	23.554	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.738	-0.852	24.389	0.196	0.196	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.865	0.924	24.980	-0.161	-0.161	0.000	0.000	0.000	0.000
26	A	26	ARG	1	0.823	0.891	26.835	-0.137	-0.137	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.030	-0.017	22.522	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.039	0.036	25.805	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.013	-0.016	21.334	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	ALA	0	0.048	0.033	24.842	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	PHE	0	-0.055	-0.044	21.929	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.001	-0.018	25.285	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.073	0.015	24.823	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.013	0.020	22.921	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.023	-0.010	16.743	0.023	0.023	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.790	-0.897	17.234	0.347	0.347	0.000	0.000	0.000	0.000
37	A	37	SER	0	-0.010	-0.004	18.093	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.008	0.022	17.938	0.016	0.016	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.017	-0.007	12.677	0.027	0.027	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.020	-0.005	15.337	0.052	0.052	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.041	0.003	17.081	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.784	-0.854	14.545	0.573	0.573	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.010	-0.009	11.849	0.025	0.025	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.013	-0.020	14.427	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.009	-0.007	17.578	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.846	0.919	10.226	-0.911	-0.911	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.021	-0.011	11.469	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.927	0.985	15.654	-0.260	-0.260	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.016	-0.010	19.424	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.003	0.015	14.037	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.005	-0.017	14.257	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.010	0.001	19.052	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.028	0.012	20.602	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.819	0.890	23.638	-0.191	-0.191	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.836	-0.913	26.569	0.173	0.173	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.033	-0.023	21.973	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.031	0.045	25.282	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.027	-0.020	24.144	0.012	0.012	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.038	0.002	27.598	-0.015	-0.015	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.002	0.007	29.022	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.012	-0.009	30.675	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.026	-0.034	32.536	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	HIS	1	0.775	0.852	30.685	-0.124	-0.124	0.000	0.000	0.000	0.000
64	A	64	MET	0	0.040	0.028	36.157	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.058	-0.011	34.481	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.915	0.958	32.101	-0.086	-0.086	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.841	-0.918	37.531	0.063	0.063	0.000	0.000	0.000	0.000
68	A	68	SER	0	-0.109	-0.064	32.723	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.040	0.034	33.889	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.745	-0.868	34.423	0.093	0.093	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.836	0.898	29.785	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.792	-0.889	30.215	0.126	0.126	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.756	-0.855	30.328	0.113	0.113	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.832	-0.909	32.356	0.112	0.112	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.031	-0.001	23.610	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	CYS	0	-0.067	-0.037	27.739	0.018	0.018	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.818	0.893	28.814	-0.099	-0.099	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.903	-0.942	29.385	0.129	0.129	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.007	-0.013	20.402	0.018	0.018	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.003	-0.009	26.152	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.872	0.934	28.282	-0.123	-0.123	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.922	-0.947	24.344	0.195	0.195	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.758	0.856	18.045	-0.342	-0.342	0.000	0.000	0.000	0.000
84	A	84	ASN	0	-0.055	-0.016	25.067	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	MET	0	-0.066	-0.014	23.571	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.877	0.956	28.197	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.021	-0.018	29.440	0.013	0.013	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.049	-0.018	31.436	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.016	-0.004	32.601	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.014	0.025	34.922	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.748	0.853	36.288	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.809	-0.898	38.675	0.083	0.083	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.806	-0.903	39.214	0.070	0.070	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.007	0.001	36.035	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.846	0.914	38.311	-0.069	-0.069	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.028	-0.017	41.531	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.063	0.027	40.971	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.010	-0.006	40.328	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.908	0.961	42.338	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.923	-0.954	45.741	0.052	0.052	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.072	-0.048	44.128	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.851	0.939	44.821	-0.043	-0.043	0.000	0.000	0.000	0.000
103	A	103	MET	0	-0.001	0.031	40.410	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.089	-0.086	36.931	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.052	0.002	36.012	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.793	-0.853	30.992	0.111	0.111	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.849	-0.895	33.438	0.082	0.082	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.070	0.034	35.639	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.045	0.024	34.158	0.001	0.001	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.809	0.897	26.876	-0.150	-0.150	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.009	-0.007	32.977	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.047	0.022	36.210	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.855	0.935	26.135	-0.170	-0.170	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.047	-0.061	26.382	0.008	0.008	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.777	0.899	33.041	-0.088	-0.088	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.039	0.026	32.301	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.049	-0.030	28.875	0.004	0.004	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.840	0.900	32.268	-0.120	-0.120	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.788	-0.885	34.443	0.093	0.093	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.004	0.007	33.230	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.072	-0.028	30.114	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.940	-0.979	33.544	0.101	0.101	0.000	0.000	0.000	0.000
123	A	123	SER	0	-0.020	-0.008	37.025	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.822	-0.927	35.112	0.112	0.112	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.010	0.034	34.770	0.006	0.006	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.045	-0.028	28.844	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.732	-0.868	27.893	0.153	0.153	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.128	-0.063	24.968	0.009	0.009	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.068	0.041	26.443	0.006	0.006	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.011	-0.002	21.219	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.021	-0.011	21.951	-0.019	-0.019	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.011	-0.003	19.197	0.025	0.025	0.000	0.000	0.000	0.000
133	A	133	HIS	0	-0.048	-0.026	18.522	0.010	0.010	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.009	-0.010	15.357	0.035	0.035	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.024	0.017	13.682	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.004	-0.013	16.102	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.753	-0.851	18.645	0.200	0.200	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.054	0.005	19.520	-0.030	-0.030	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.002	0.008	19.905	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.770	-0.894	21.779	0.141	0.141	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.028	-0.032	24.294	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.040	-0.018	24.516	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.039	0.013	24.519	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.019	0.003	27.764	-0.012	-0.012	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.021	-0.005	28.826	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.040	-0.022	29.692	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.054	-0.039	31.298	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.910	0.956	33.634	-0.081	-0.081	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.037	0.049	34.972	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	THR	0	-0.038	-0.041	31.458	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.007	0.005	34.109	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.062	0.013	29.941	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.855	-0.913	29.127	0.095	0.095	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.043	0.020	28.881	0.010	0.010	0.000	0.000	0.000	0.000
155	A	155	LEU	0	-0.026	-0.011	27.618	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.023	0.011	24.126	0.010	0.010	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.008	0.014	23.872	0.020	0.020	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.019	-0.016	20.778	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.046	0.018	22.818	0.013	0.013	0.000	0.000	0.000	0.000
160	A	160	PRO	0	0.006	0.007	18.606	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.832	0.908	20.539	-0.196	-0.196	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.818	-0.904	23.025	0.160	0.160	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.828	-0.912	26.603	0.130	0.130	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.045	0.026	29.019	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.022	0.028	24.854	0.010	0.010	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.780	0.887	20.983	-0.204	-0.204	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.822	0.907	19.535	-0.227	-0.227	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.039	0.009	15.391	0.027	0.027	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.052	0.022	13.387	0.092	0.092	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.012	0.002	14.425	0.033	0.033	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.016	-0.041	11.334	-0.056	-0.056	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.035	-0.011	9.914	0.128	0.128	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.874	0.922	9.626	-0.443	-0.443	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.808	0.859	12.439	-0.165	-0.165	0.000	0.000	0.000	0.000
175	A	175	SER	0	0.060	0.031	10.512	0.019	0.019	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.798	-0.877	7.546	1.559	1.559	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.030	-0.001	9.842	0.108	0.108	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.835	-0.912	12.784	0.125	0.125	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.837	-0.899	7.730	-0.233	-0.233	0.000	0.000	0.000	0.000
180	A	180	TYR	0	-0.074	-0.060	8.941	0.024	0.024	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.007	-0.002	10.861	-0.024	-0.024	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.861	0.923	13.408	-0.125	-0.125	0.000	0.000	0.000	0.000
183	A	183	PHE	0	-0.007	-0.008	8.164	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.820	0.900	11.384	-0.720	-0.720	0.000	0.000	0.000	0.000
185	A	185	GLY	0	0.022	0.029	13.476	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.053	-0.027	15.495	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.943	0.960	18.336	-0.233	-0.233	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.003	-0.003	18.031	0.031	0.031	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.001	0.015	22.739	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.821	-0.883	25.239	0.129	0.129	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.700	-0.791	25.935	0.158	0.158	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.719	-0.887	28.456	0.098	0.098	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.030	-0.035	27.138	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.090	-0.064	24.382	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.132	-0.090	28.447	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	196	GLU	-1	-0.786	-0.884	31.483	0.108	0.108	0.000	0.000	0.000	0.000
197	A	197	VAL	0	-0.076	-0.029	27.914	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.008	-0.019	31.027	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.035	0.003	32.165	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.017	-0.020	33.006	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.918	0.963	26.097	-0.131	-0.131	0.000	0.000	0.000	0.000
202	A	202	ASN	0	0.025	0.012	28.073	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ARG	1	0.921	0.961	29.006	-0.044	-0.044	0.000	0.000	0.000	0.000
204	A	204	ILE	0	0.016	0.008	25.842	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.864	0.924	22.579	-0.144	-0.144	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.010	0.002	24.234	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.926	0.962	26.693	-0.037	-0.037	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.022	0.015	27.270	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.021	0.012	21.106	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	210	PRO	0	-0.003	-0.003	22.786	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.816	-0.863	23.813	-0.029	-0.029	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.001	-0.006	23.590	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.800	0.870	15.163	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.801	0.882	20.223	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.032	0.004	22.922	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.036	-0.034	17.975	-0.027	-0.027	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.809	-0.897	14.158	-0.243	-0.243	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.072	-0.048	12.210	0.058	0.058	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.030	0.033	15.043	0.038	0.038	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.767	-0.857	14.469	0.160	0.160	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.778	-0.884	10.917	0.411	0.411	0.000	0.000	0.000	0.000
222	A	222	THR	0	-0.061	-0.025	13.883	-0.023	-0.023	0.000	0.000	0.000	0.000
223	A	223	PHE	0	0.032	0.010	17.126	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.010	0.005	13.203	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.891	0.933	13.566	-0.125	-0.125	0.000	0.000	0.000	0.000
226	A	226	MET	0	0.019	0.021	18.355	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.000	0.003	19.837	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.869	0.920	14.692	-0.320	-0.320	0.000	0.000	0.000	0.000
229	A	229	VAL	0	-0.004	0.010	20.695	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.036	0.018	23.394	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	231	ARG	1	0.771	0.838	20.250	-0.213	-0.213	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.069	0.049	24.284	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.889	-0.953	26.055	0.049	0.049	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.832	0.905	27.357	-0.119	-0.119	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.932	-0.969	26.103	0.103	0.103	0.000	0.000	0.000	0.000
236	A	236	PHE	0	0.053	0.033	29.639	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.011	-0.015	31.918	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.873	-0.921	31.714	0.086	0.086	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.875	-0.919	32.679	0.056	0.056	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.806	-0.899	35.024	0.037	0.037	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.027	-0.007	37.461	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.005	0.000	37.744	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LYS	1	0.784	0.870	35.584	-0.048	-0.048	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.045	0.019	41.160	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	245	TYR	0	-0.034	-0.041	42.625	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.943	0.964	41.788	-0.045	-0.045	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.762	-0.827	45.650	0.026	0.026	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.015	-0.006	47.458	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.890	0.954	47.326	-0.044	-0.044	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.817	0.895	49.884	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	251	GLY	0	0.041	0.025	52.589	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	ASN	0	0.005	-0.002	51.637	0.003	0.003	0.000	0.000	0.000	0.000
253	A	253	CYS	0	-0.052	-0.024	53.429	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.011	0.018	48.030	0.001	0.001	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.766	-0.873	52.064	0.022	0.022	0.000	0.000	0.000	0.000
256	A	256	VAL	0	0.026	0.018	52.481	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.898	0.943	53.480	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.895	0.961	50.371	-0.026	-0.026	0.000	0.000	0.000	0.000
259	A	259	LEU	0	-0.036	-0.030	46.723	0.000	0.000	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.805	0.876	48.738	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.881	-0.933	50.334	0.017	0.017	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.801	0.910	45.201	-0.026	-0.026	0.000	0.000	0.000	0.000
263	A	263	PRO	0	0.090	0.033	41.946	0.000	0.000	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.039	0.020	43.529	0.003	0.003	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.018	0.003	38.599	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	LEU	0	0.056	0.019	38.106	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	GLN	0	0.000	0.006	41.296	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.838	0.884	41.644	-0.029	-0.029	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.736	0.867	32.963	-0.066	-0.066	0.000	0.000	0.000	0.000
270	A	270	VAL	0	0.020	0.005	40.351	0.003	0.003	0.000	0.000	0.000	0.000
271	A	271	ILE	0	0.014	0.005	43.115	0.001	0.001	0.000	0.000	0.000	0.000
272	A	272	ARG	1	0.874	0.942	39.409	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	273	LYS	1	0.927	0.963	38.207	-0.063	-0.063	0.000	0.000	0.000	0.000
274	A	274	PHE	0	-0.039	-0.006	42.447	0.000	0.000	0.000	0.000	0.000	0.000
275	A	275	ILE	0	-0.003	-0.013	45.446	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.012	0.030	43.160	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	GLU	-1	-0.802	-0.908	43.061	0.044	0.044	0.000	0.000	0.000	0.000
278	A	278	LYS	1	0.904	0.932	34.418	-0.079	-0.079	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.778	-0.884	40.733	0.051	0.051	0.000	0.000	0.000	0.000
280	A	280	TYR	0	0.029	0.007	41.314	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	GLU	-1	-0.873	-0.935	43.255	0.033	0.033	0.000	0.000	0.000	0.000
282	A	282	LYS	1	0.854	0.918	45.760	-0.048	-0.048	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.031	-0.012	42.762	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.688	-0.796	45.780	0.027	0.027	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.032	0.025	48.194	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.025	-0.001	49.000	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ARG	1	0.831	0.873	46.554	-0.027	-0.027	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.002	-0.006	50.207	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.027	-0.005	53.476	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	290	LEU	0	-0.055	-0.033	49.278	0.000	0.000	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.848	-0.900	53.932	0.015	0.015	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.907	0.943	56.655	-0.017	-0.017	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.022	0.014	58.699	0.001	0.001	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.058	0.022	60.576	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.918	-0.971	58.573	0.025	0.025	0.000	0.000	0.000	0.000
296	A	296	VAL	0	0.019	0.003	52.840	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	ASN	0	0.027	-0.001	55.714	0.002	0.002	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.024	-0.014	49.613	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.056	0.040	51.791	0.002	0.002	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.866	0.937	47.290	-0.045	-0.045	0.000	0.000	0.000	0.000
301	A	301	GLY	0	0.040	0.028	54.310	0.000	0.000	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.803	0.918	49.203	-0.038	-0.038	0.000	0.000	0.000	0.000
303	A	303	VAL	0	0.050	0.029	55.329	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	304	LEU	0	-0.034	0.006	56.406	0.001	0.001	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.965	0.973	58.789	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.995	0.984	61.048	-0.017	-0.017	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.798	0.873	56.634	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.785	-0.859	55.993	0.026	0.026	0.000	0.000	0.000	0.000
309	A	309	ARG	1	0.820	0.897	52.129	-0.030	-0.030	0.000	0.000	0.000	0.000
310	A	310	TRP	0	0.018	-0.009	54.168	0.001	0.001	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.001	0.013	49.861	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)