FMO DATABASE

FMODB ID: 82RKY

Calculation Name: 3GS3-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: 3GS3

Chain ID: A

ChEMBL ID:
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UniProt ID: Q8MSU4

Base Structure: X-ray

Registration Date: 2023-06-19

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3084347.041119
FMO2-HF: Nuclear repulsion	2985890.649595
FMO2-HF: Total energy	-98456.391525
FMO2-MP2: Total energy	-98736.591624

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:22:LYS)

Summations of interaction energy for fragment #1(A:22:LYS)

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.
-74.462	-70.633	3.444	-3.122	-4.153	-0.017

Interaction energy analysis for fragmet #1(A:22:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.977 / q_NPA : 0.978

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	24	ALA	0	0.022	0.009	3.252	1.263	3.312	0.018	-0.955	-1.113	0.002
4	A	25	THR	0	-0.017	-0.019	2.136	-3.236	-1.840	3.427	-2.064	-2.759	-0.019
5	A	26	ALA	0	0.001	0.007	3.697	4.266	4.650	-0.001	-0.103	-0.281	0.000
6	A	27	ARG	1	0.859	0.880	5.405	25.714	25.714	0.000	0.000	0.000	0.000
7	A	28	ALA	0	-0.015	-0.006	7.387	2.149	2.149	0.000	0.000	0.000	0.000
8	A	29	LYS	1	0.986	0.995	6.157	29.751	29.751	0.000	0.000	0.000	0.000
9	A	30	VAL	0	0.036	0.032	9.705	1.699	1.699	0.000	0.000	0.000	0.000
10	A	31	VAL	0	0.013	0.015	11.625	1.509	1.509	0.000	0.000	0.000	0.000
11	A	32	ASP	-1	-0.927	-0.958	12.429	-18.658	-18.658	0.000	0.000	0.000	0.000
12	A	33	TRP	0	-0.017	-0.026	10.787	0.653	0.653	0.000	0.000	0.000	0.000
13	A	34	CYS	0	-0.041	-0.022	15.391	1.104	1.104	0.000	0.000	0.000	0.000
14	A	35	ASN	0	-0.015	-0.012	16.783	1.234	1.234	0.000	0.000	0.000	0.000
15	A	36	GLU	-1	-0.906	-0.960	18.142	-13.282	-13.282	0.000	0.000	0.000	0.000
16	A	37	LEU	0	-0.017	-0.018	19.249	0.771	0.771	0.000	0.000	0.000	0.000
17	A	38	VAL	0	-0.040	-0.011	21.667	0.596	0.596	0.000	0.000	0.000	0.000
18	A	39	ILE	0	-0.047	-0.032	22.867	0.519	0.519	0.000	0.000	0.000	0.000
19	A	40	ALA	0	-0.011	0.017	22.582	0.322	0.322	0.000	0.000	0.000	0.000
20	A	41	SER	0	-0.007	-0.014	24.714	0.420	0.420	0.000	0.000	0.000	0.000
21	A	42	PRO	0	0.053	0.003	26.142	-0.273	-0.273	0.000	0.000	0.000	0.000
22	A	43	SER	0	0.048	0.028	26.379	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	44	THR	0	0.030	0.021	21.753	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	45	LYS	1	0.880	0.940	21.849	9.816	9.816	0.000	0.000	0.000	0.000
25	A	46	CYS	0	-0.053	-0.017	22.133	-0.251	-0.251	0.000	0.000	0.000	0.000
26	A	47	GLU	-1	-0.863	-0.931	19.929	-12.684	-12.684	0.000	0.000	0.000	0.000
27	A	48	LEU	0	-0.075	-0.026	17.129	-0.634	-0.634	0.000	0.000	0.000	0.000
28	A	49	LEU	0	0.006	0.000	17.267	-0.679	-0.679	0.000	0.000	0.000	0.000
29	A	50	ALA	0	-0.010	0.014	18.141	-0.340	-0.340	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.942	0.965	14.033	13.731	13.731	0.000	0.000	0.000	0.000
31	A	52	VAL	0	0.017	0.005	13.050	-1.345	-1.345	0.000	0.000	0.000	0.000
32	A	53	GLN	0	-0.023	-0.007	13.818	-0.552	-0.552	0.000	0.000	0.000	0.000
33	A	54	GLU	-1	-0.916	-0.966	12.890	-15.984	-15.984	0.000	0.000	0.000	0.000
34	A	55	THR	0	-0.047	-0.013	8.222	-1.771	-1.771	0.000	0.000	0.000	0.000
35	A	56	VAL	0	-0.007	-0.019	10.734	-0.691	-0.691	0.000	0.000	0.000	0.000
36	A	57	LEU	0	-0.020	-0.006	12.762	0.431	0.431	0.000	0.000	0.000	0.000
37	A	58	GLY	0	0.033	0.003	12.657	0.958	0.958	0.000	0.000	0.000	0.000
38	A	59	SER	0	-0.090	-0.044	7.692	-0.583	-0.583	0.000	0.000	0.000	0.000
39	A	60	CYS	0	-0.074	-0.037	6.589	-4.031	-4.031	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.019	0.020	8.456	0.261	0.261	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-0.855	-0.904	7.594	-26.842	-26.842	0.000	0.000	0.000	0.000
42	A	63	LEU	0	-0.024	-0.020	8.353	0.475	0.475	0.000	0.000	0.000	0.000
43	A	64	ALA	0	-0.030	-0.002	12.229	0.850	0.850	0.000	0.000	0.000	0.000
44	A	65	GLU	-1	-0.862	-0.940	15.623	-12.883	-12.883	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.818	-0.873	12.373	-20.165	-20.165	0.000	0.000	0.000	0.000
46	A	67	PHE	0	0.017	-0.003	12.440	0.165	0.165	0.000	0.000	0.000	0.000
47	A	68	LEU	0	0.002	0.014	17.622	0.563	0.563	0.000	0.000	0.000	0.000
48	A	69	GLU	-1	-0.923	-0.955	20.782	-11.431	-11.431	0.000	0.000	0.000	0.000
49	A	70	SER	0	-0.010	-0.020	19.198	0.195	0.195	0.000	0.000	0.000	0.000
50	A	71	VAL	0	-0.011	0.004	19.146	0.291	0.291	0.000	0.000	0.000	0.000
51	A	72	LEU	0	0.003	-0.010	21.966	0.496	0.496	0.000	0.000	0.000	0.000
52	A	73	SER	0	0.000	0.014	24.909	0.616	0.616	0.000	0.000	0.000	0.000
53	A	74	LEU	0	0.022	0.001	23.205	0.419	0.419	0.000	0.000	0.000	0.000
54	A	75	ALA	0	-0.041	-0.017	26.714	0.224	0.224	0.000	0.000	0.000	0.000
55	A	76	HIS	0	0.006	-0.008	29.226	0.537	0.537	0.000	0.000	0.000	0.000
56	A	77	ASP	-1	-0.814	-0.881	28.427	-9.535	-9.535	0.000	0.000	0.000	0.000
57	A	78	SER	0	0.021	0.010	30.553	0.141	0.141	0.000	0.000	0.000	0.000
58	A	79	ASN	0	-0.021	-0.013	30.715	0.201	0.201	0.000	0.000	0.000	0.000
59	A	80	MET	0	0.048	0.035	31.279	-0.093	-0.093	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.815	-0.894	29.397	-8.740	-8.740	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.017	0.011	25.716	-0.260	-0.260	0.000	0.000	0.000	0.000
62	A	83	ARG	1	0.805	0.889	26.830	8.186	8.186	0.000	0.000	0.000	0.000
63	A	84	LYS	1	0.799	0.875	28.462	8.453	8.453	0.000	0.000	0.000	0.000
64	A	85	GLN	0	-0.030	-0.003	22.359	-0.344	-0.344	0.000	0.000	0.000	0.000
65	A	86	VAL	0	0.036	0.016	23.995	-0.367	-0.367	0.000	0.000	0.000	0.000
66	A	87	VAL	0	-0.035	-0.014	25.070	-0.133	-0.133	0.000	0.000	0.000	0.000
67	A	88	ALA	0	-0.020	-0.004	24.166	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	89	PHE	0	0.048	0.023	17.260	-0.211	-0.211	0.000	0.000	0.000	0.000
69	A	90	VAL	0	0.029	0.004	21.963	-0.259	-0.259	0.000	0.000	0.000	0.000
70	A	91	GLU	-1	-0.771	-0.861	24.506	-9.745	-9.745	0.000	0.000	0.000	0.000
71	A	92	GLN	0	0.004	0.002	17.966	0.537	0.537	0.000	0.000	0.000	0.000
72	A	93	VAL	0	-0.008	-0.011	20.192	-0.289	-0.289	0.000	0.000	0.000	0.000
73	A	94	CYS	0	-0.071	-0.031	21.686	0.044	0.044	0.000	0.000	0.000	0.000
74	A	95	LYS	1	0.808	0.903	22.611	10.544	10.544	0.000	0.000	0.000	0.000
75	A	96	VAL	0	-0.049	-0.025	17.770	0.041	0.041	0.000	0.000	0.000	0.000
76	A	97	LYS	1	0.829	0.905	16.088	14.358	14.358	0.000	0.000	0.000	0.000
77	A	98	VAL	0	0.041	0.033	20.196	0.137	0.137	0.000	0.000	0.000	0.000
78	A	99	GLU	-1	-0.800	-0.894	19.900	-12.987	-12.987	0.000	0.000	0.000	0.000
79	A	100	LEU	0	-0.032	-0.014	18.680	0.164	0.164	0.000	0.000	0.000	0.000
80	A	101	LEU	0	0.002	0.010	23.343	0.186	0.186	0.000	0.000	0.000	0.000
81	A	102	PRO	0	0.004	-0.015	26.409	0.246	0.246	0.000	0.000	0.000	0.000
82	A	103	HIS	0	-0.032	-0.021	23.129	0.622	0.622	0.000	0.000	0.000	0.000
83	A	104	VAL	0	-0.017	-0.006	23.703	0.051	0.051	0.000	0.000	0.000	0.000
84	A	105	ILE	0	-0.001	0.002	27.052	0.252	0.252	0.000	0.000	0.000	0.000
85	A	106	ASN	0	0.029	0.003	30.374	0.529	0.529	0.000	0.000	0.000	0.000
86	A	107	VAL	0	0.013	0.002	28.205	0.258	0.258	0.000	0.000	0.000	0.000
87	A	108	VAL	0	0.004	0.007	29.757	0.172	0.172	0.000	0.000	0.000	0.000
88	A	109	SER	0	0.030	0.015	32.063	0.268	0.268	0.000	0.000	0.000	0.000
89	A	110	MET	0	-0.036	-0.016	32.794	0.196	0.196	0.000	0.000	0.000	0.000
90	A	111	LEU	0	-0.012	0.005	30.246	0.155	0.155	0.000	0.000	0.000	0.000
91	A	112	LEU	0	-0.040	-0.023	34.565	0.127	0.127	0.000	0.000	0.000	0.000
92	A	113	ARG	1	0.875	0.929	37.327	7.785	7.785	0.000	0.000	0.000	0.000
93	A	114	ASP	-1	-0.766	-0.864	35.029	-8.036	-8.036	0.000	0.000	0.000	0.000
94	A	115	ASN	0	0.002	-0.003	37.954	0.299	0.299	0.000	0.000	0.000	0.000
95	A	116	SER	0	-0.040	-0.036	37.149	0.177	0.177	0.000	0.000	0.000	0.000
96	A	117	ALA	0	0.081	0.022	38.061	-0.141	-0.141	0.000	0.000	0.000	0.000
97	A	118	GLN	0	-0.049	-0.033	35.606	-0.201	-0.201	0.000	0.000	0.000	0.000
98	A	119	VAL	0	0.004	0.015	32.587	-0.152	-0.152	0.000	0.000	0.000	0.000
99	A	120	ILE	0	0.055	0.037	34.455	-0.137	-0.137	0.000	0.000	0.000	0.000
100	A	121	LYS	1	0.921	0.968	36.430	7.197	7.197	0.000	0.000	0.000	0.000
101	A	122	ARG	1	0.842	0.912	27.129	9.449	9.449	0.000	0.000	0.000	0.000
102	A	123	VAL	0	0.016	0.009	31.962	-0.260	-0.260	0.000	0.000	0.000	0.000
103	A	124	ILE	0	0.020	0.016	33.155	-0.094	-0.094	0.000	0.000	0.000	0.000
104	A	125	GLN	0	-0.067	-0.046	32.745	-0.219	-0.219	0.000	0.000	0.000	0.000
105	A	126	ALA	0	-0.001	0.011	29.280	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	127	CYS	0	-0.039	-0.017	30.780	-0.139	-0.139	0.000	0.000	0.000	0.000
107	A	128	GLY	0	0.024	0.022	33.304	0.056	0.056	0.000	0.000	0.000	0.000
108	A	129	SER	0	-0.064	-0.021	28.868	-0.110	-0.110	0.000	0.000	0.000	0.000
109	A	130	ILE	0	0.036	0.003	28.091	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	131	TYR	0	0.015	-0.013	30.228	-0.096	-0.096	0.000	0.000	0.000	0.000
111	A	132	LYS	1	0.860	0.950	32.306	8.359	8.359	0.000	0.000	0.000	0.000
112	A	133	ASN	0	-0.006	-0.016	26.937	0.129	0.129	0.000	0.000	0.000	0.000
113	A	134	GLY	0	0.038	0.013	29.730	-0.138	-0.138	0.000	0.000	0.000	0.000
114	A	135	LEU	0	0.001	0.009	31.093	0.013	0.013	0.000	0.000	0.000	0.000
115	A	136	GLN	0	0.000	-0.012	31.163	-0.056	-0.056	0.000	0.000	0.000	0.000
116	A	137	TYR	0	0.019	0.015	25.618	0.025	0.025	0.000	0.000	0.000	0.000
117	A	138	LEU	0	0.008	-0.009	29.846	0.009	0.009	0.000	0.000	0.000	0.000
118	A	139	CYS	0	-0.085	-0.038	32.291	0.164	0.164	0.000	0.000	0.000	0.000
119	A	140	SER	0	0.002	-0.017	30.883	0.165	0.165	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.086	-0.031	28.597	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	142	MET	0	-0.023	-0.011	32.444	0.228	0.228	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.974	-0.988	33.888	-8.013	-8.013	0.000	0.000	0.000	0.000
123	A	144	PRO	0	-0.028	0.000	33.253	-0.179	-0.179	0.000	0.000	0.000	0.000
124	A	145	GLY	0	0.067	0.031	32.866	0.182	0.182	0.000	0.000	0.000	0.000
125	A	146	ASP	-1	-0.852	-0.938	34.044	-8.342	-8.342	0.000	0.000	0.000	0.000
126	A	147	SER	0	-0.043	-0.025	28.950	0.097	0.097	0.000	0.000	0.000	0.000
127	A	148	ALA	0	0.004	0.002	31.113	-0.060	-0.060	0.000	0.000	0.000	0.000
128	A	149	GLU	-1	-0.915	-0.956	32.346	-7.410	-7.410	0.000	0.000	0.000	0.000
129	A	150	GLN	0	0.035	0.014	34.282	0.249	0.249	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.015	-0.016	31.166	0.059	0.059	0.000	0.000	0.000	0.000
131	A	152	TRP	0	0.028	0.012	33.119	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	153	ASN	0	0.022	0.013	35.868	0.261	0.261	0.000	0.000	0.000	0.000
133	A	154	ILE	0	-0.033	-0.017	34.293	0.166	0.166	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.020	-0.011	32.340	0.068	0.068	0.000	0.000	0.000	0.000
135	A	156	SER	0	-0.013	-0.011	36.116	0.162	0.162	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.035	-0.006	38.906	0.165	0.165	0.000	0.000	0.000	0.000
137	A	158	ILE	0	-0.027	-0.022	33.920	0.096	0.096	0.000	0.000	0.000	0.000
138	A	159	LYS	1	0.795	0.884	38.245	7.216	7.216	0.000	0.000	0.000	0.000
139	A	160	ALA	0	0.022	0.022	40.642	0.116	0.116	0.000	0.000	0.000	0.000
140	A	161	GLN	0	0.008	-0.002	38.644	-0.024	-0.024	0.000	0.000	0.000	0.000
141	A	162	ILE	0	-0.016	-0.027	37.031	0.057	0.057	0.000	0.000	0.000	0.000
142	A	163	LEU	0	-0.008	-0.001	41.702	0.076	0.076	0.000	0.000	0.000	0.000
143	A	164	ASP	-1	-0.868	-0.927	45.096	-6.209	-6.209	0.000	0.000	0.000	0.000
144	A	165	MET	0	-0.114	-0.050	39.815	0.021	0.021	0.000	0.000	0.000	0.000
145	A	166	ILE	0	-0.013	-0.012	44.940	-0.013	-0.013	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.904	-0.950	47.235	-5.589	-5.589	0.000	0.000	0.000	0.000
147	A	168	ASN	0	-0.017	0.006	44.659	0.041	0.041	0.000	0.000	0.000	0.000
148	A	169	GLU	-1	-0.872	-0.939	47.595	-5.931	-5.931	0.000	0.000	0.000	0.000
149	A	170	ASN	0	-0.032	-0.025	43.662	-0.041	-0.041	0.000	0.000	0.000	0.000
150	A	171	ASP	-1	-0.737	-0.838	45.643	-6.109	-6.109	0.000	0.000	0.000	0.000
151	A	172	GLY	0	0.006	0.016	42.747	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	173	ILE	0	-0.027	-0.012	40.796	-0.179	-0.179	0.000	0.000	0.000	0.000
153	A	174	ARG	1	0.843	0.920	42.462	5.873	5.873	0.000	0.000	0.000	0.000
154	A	175	THR	0	-0.044	-0.039	42.319	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	176	ASN	0	-0.063	-0.042	37.966	-0.215	-0.215	0.000	0.000	0.000	0.000
156	A	177	ALA	0	0.038	0.022	40.193	-0.116	-0.116	0.000	0.000	0.000	0.000
157	A	178	ILE	0	0.020	0.018	42.000	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	179	LYS	1	0.832	0.906	38.509	7.131	7.131	0.000	0.000	0.000	0.000
159	A	180	PHE	0	0.001	-0.008	36.225	-0.124	-0.124	0.000	0.000	0.000	0.000
160	A	181	LEU	0	0.018	0.007	39.287	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.791	-0.860	41.107	-6.925	-6.925	0.000	0.000	0.000	0.000
162	A	183	GLY	0	0.009	0.010	38.742	0.020	0.020	0.000	0.000	0.000	0.000
163	A	184	VAL	0	-0.010	0.002	39.438	-0.045	-0.045	0.000	0.000	0.000	0.000
164	A	185	VAL	0	0.018	0.012	41.072	0.027	0.027	0.000	0.000	0.000	0.000
165	A	186	VAL	0	-0.029	0.002	40.739	0.067	0.067	0.000	0.000	0.000	0.000
166	A	187	LEU	0	-0.015	-0.007	36.384	-0.043	-0.043	0.000	0.000	0.000	0.000
167	A	188	GLN	0	-0.068	-0.037	40.475	-0.191	-0.191	0.000	0.000	0.000	0.000
168	A	189	SER	0	0.029	-0.013	43.348	0.185	0.185	0.000	0.000	0.000	0.000
169	A	190	PHE	0	-0.015	-0.009	44.249	-0.160	-0.160	0.000	0.000	0.000	0.000
170	A	191	ALA	0	0.029	0.025	43.319	0.082	0.082	0.000	0.000	0.000	0.000
171	A	192	ASP	-1	-0.805	-0.885	45.417	-5.973	-5.973	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-0.952	-0.991	47.481	-6.039	-6.039	0.000	0.000	0.000	0.000
173	A	194	ASP	-1	-0.909	-0.944	49.197	-5.698	-5.698	0.000	0.000	0.000	0.000
174	A	195	SER	0	-0.086	-0.060	45.779	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	196	LEU	0	-0.064	-0.032	43.765	-0.050	-0.050	0.000	0.000	0.000	0.000
176	A	197	LYS	1	0.828	0.902	42.430	6.307	6.307	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.876	0.921	34.264	7.930	7.930	0.000	0.000	0.000	0.000
178	A	199	ASP	-1	-0.859	-0.929	33.442	-8.263	-8.263	0.000	0.000	0.000	0.000
179	A	200	GLY	0	0.035	0.030	33.698	-0.130	-0.130	0.000	0.000	0.000	0.000
180	A	201	ASP	-1	-0.804	-0.868	34.491	-7.249	-7.249	0.000	0.000	0.000	0.000
181	A	202	PHE	0	-0.035	-0.043	35.425	-0.300	-0.300	0.000	0.000	0.000	0.000
182	A	203	SER	0	-0.003	-0.010	37.862	0.158	0.158	0.000	0.000	0.000	0.000
183	A	204	LEU	0	-0.004	-0.009	40.381	-0.117	-0.117	0.000	0.000	0.000	0.000
184	A	205	ALA	0	-0.026	-0.018	42.794	0.044	0.044	0.000	0.000	0.000	0.000
185	A	206	ASP	-1	-0.853	-0.899	37.484	-7.451	-7.451	0.000	0.000	0.000	0.000
186	A	207	VAL	0	-0.031	-0.006	37.690	-0.221	-0.221	0.000	0.000	0.000	0.000
187	A	208	PRO	0	0.022	0.017	35.755	0.205	0.205	0.000	0.000	0.000	0.000
188	A	209	ASP	-1	-0.810	-0.880	39.015	-6.760	-6.760	0.000	0.000	0.000	0.000
189	A	210	HIS	0	-0.006	-0.003	35.455	0.298	0.298	0.000	0.000	0.000	0.000
190	A	211	CYS	0	-0.027	0.017	38.331	-0.013	-0.013	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.010	-0.024	39.632	0.261	0.261	0.000	0.000	0.000	0.000
192	A	213	LEU	0	0.006	0.029	35.452	0.083	0.083	0.000	0.000	0.000	0.000
193	A	214	PHE	0	0.011	-0.002	37.411	0.090	0.090	0.000	0.000	0.000	0.000
194	A	215	ARG	1	0.857	0.908	42.151	6.794	6.794	0.000	0.000	0.000	0.000
195	A	216	ARG	1	0.808	0.870	42.352	6.881	6.881	0.000	0.000	0.000	0.000
196	A	217	GLU	-1	-0.871	-0.932	45.375	-5.883	-5.883	0.000	0.000	0.000	0.000
197	A	218	LYS	1	0.985	0.991	46.512	6.197	6.197	0.000	0.000	0.000	0.000
198	A	219	LEU	0	0.006	0.017	40.822	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	220	GLN	0	0.055	0.026	45.240	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	221	GLU	-1	-0.974	-0.971	47.929	-5.730	-5.730	0.000	0.000	0.000	0.000
201	A	222	GLU	-1	-0.770	-0.857	43.823	-6.783	-6.783	0.000	0.000	0.000	0.000
202	A	223	GLY	0	0.009	-0.001	46.378	0.000	0.000	0.000	0.000	0.000	0.000
203	A	224	ASN	0	-0.053	-0.047	47.109	0.109	0.109	0.000	0.000	0.000	0.000
204	A	225	ASN	0	-0.028	-0.013	50.671	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	226	ILE	0	0.005	-0.003	44.182	0.013	0.013	0.000	0.000	0.000	0.000
206	A	227	LEU	0	-0.011	-0.004	48.381	0.007	0.007	0.000	0.000	0.000	0.000
207	A	228	ASP	-1	-0.845	-0.917	50.175	-5.455	-5.455	0.000	0.000	0.000	0.000
208	A	229	ILE	0	0.009	0.006	49.810	0.073	0.073	0.000	0.000	0.000	0.000
209	A	230	LEU	0	-0.016	-0.011	46.027	0.024	0.024	0.000	0.000	0.000	0.000
210	A	231	LEU	0	-0.018	-0.022	50.549	0.045	0.045	0.000	0.000	0.000	0.000
211	A	232	GLN	0	-0.027	-0.010	53.955	0.021	0.021	0.000	0.000	0.000	0.000
212	A	233	PHE	0	-0.005	-0.012	49.849	0.050	0.050	0.000	0.000	0.000	0.000
213	A	234	HIS	0	-0.037	-0.038	52.206	0.082	0.082	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.035	0.028	54.063	0.039	0.039	0.000	0.000	0.000	0.000
215	A	236	THR	0	-0.060	-0.036	54.921	0.090	0.090	0.000	0.000	0.000	0.000
216	A	237	THR	0	-0.035	-0.032	57.441	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	238	HIS	0	-0.027	-0.022	57.554	0.023	0.023	0.000	0.000	0.000	0.000
218	A	239	ILE	0	-0.015	0.034	51.576	-0.095	-0.095	0.000	0.000	0.000	0.000
219	A	240	SER	0	-0.021	-0.035	49.492	0.057	0.057	0.000	0.000	0.000	0.000
220	A	241	SER	0	0.040	0.003	52.096	-0.043	-0.043	0.000	0.000	0.000	0.000
221	A	242	VAL	0	0.001	0.000	45.526	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	243	ASN	0	0.032	0.013	47.306	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	244	LEU	0	0.063	0.049	48.850	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	245	ILE	0	-0.016	0.006	47.264	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	246	ALA	0	-0.012	-0.004	44.919	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	247	CYS	0	0.016	0.024	46.482	-0.060	-0.060	0.000	0.000	0.000	0.000
227	A	248	THR	0	0.029	0.001	48.634	0.046	0.046	0.000	0.000	0.000	0.000
228	A	249	SER	0	0.018	0.009	44.911	0.006	0.006	0.000	0.000	0.000	0.000
229	A	250	SER	0	-0.040	-0.035	43.710	-0.059	-0.059	0.000	0.000	0.000	0.000
230	A	251	LEU	0	0.014	0.014	45.915	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	252	CYS	0	-0.062	-0.033	48.595	0.066	0.066	0.000	0.000	0.000	0.000
232	A	253	THR	0	-0.082	-0.049	42.391	-0.035	-0.035	0.000	0.000	0.000	0.000
233	A	254	ILE	0	0.026	0.011	45.614	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	255	ALA	0	-0.007	0.000	46.839	0.009	0.009	0.000	0.000	0.000	0.000
235	A	256	LYS	1	0.914	0.959	46.948	6.110	6.110	0.000	0.000	0.000	0.000
236	A	257	MET	0	-0.013	-0.002	41.232	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	258	ARG	1	0.781	0.864	41.282	6.741	6.741	0.000	0.000	0.000	0.000
238	A	259	PRO	0	0.048	0.028	48.003	0.095	0.095	0.000	0.000	0.000	0.000
239	A	260	ILE	0	-0.011	0.007	50.524	0.115	0.115	0.000	0.000	0.000	0.000
240	A	261	PHE	0	0.010	-0.004	47.745	0.084	0.084	0.000	0.000	0.000	0.000
241	A	262	MET	0	-0.038	-0.020	52.854	0.041	0.041	0.000	0.000	0.000	0.000
242	A	263	GLY	0	-0.017	-0.006	54.269	0.060	0.060	0.000	0.000	0.000	0.000
243	A	264	ALA	0	0.105	0.048	55.378	0.058	0.058	0.000	0.000	0.000	0.000
244	A	265	VAL	0	-0.018	0.002	51.720	0.016	0.016	0.000	0.000	0.000	0.000
245	A	266	VAL	0	-0.059	-0.039	55.054	0.049	0.049	0.000	0.000	0.000	0.000
246	A	267	GLU	-1	-0.966	-0.980	57.964	-4.846	-4.846	0.000	0.000	0.000	0.000
247	A	268	ALA	0	0.015	0.012	56.332	0.063	0.063	0.000	0.000	0.000	0.000
248	A	269	PHE	0	-0.075	-0.042	52.101	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	270	LYS	1	0.888	0.960	58.314	4.858	4.858	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LYS)