FMO DATABASE

FMODB ID: GNJ71

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3074774.335768
FMO2-HF: Nuclear repulsion	2976318.409582
FMO2-HF: Total energy	-98455.926186
FMO2-MP2: Total energy	-98736.243737

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.
-74.566	-68.78	1.457	-3.127	-4.116	-0.012

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 : 0.949 / q_NPA : 0.967

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	0.016	0.009	3.209	0.809	3.957	0.000	-1.562	-1.586	0.002
4	A	25	THR	0	-0.011	-0.020	2.232	-2.417	-0.035	1.458	-1.521	-2.319	-0.014
5	A	26	ALA	0	0.009	0.016	3.933	4.049	4.305	-0.001	-0.044	-0.211	0.000
6	A	27	ARG	1	0.880	0.897	5.448	25.414	25.414	0.000	0.000	0.000	0.000
7	A	28	ALA	0	-0.021	-0.012	7.462	2.151	2.151	0.000	0.000	0.000	0.000
8	A	29	LYS	1	0.991	0.996	6.990	28.228	28.228	0.000	0.000	0.000	0.000
9	A	30	VAL	0	0.038	0.037	9.950	1.702	1.702	0.000	0.000	0.000	0.000
10	A	31	VAL	0	0.015	0.017	11.920	1.511	1.511	0.000	0.000	0.000	0.000
11	A	32	ASP	-1	-0.926	-0.960	13.090	-18.439	-18.439	0.000	0.000	0.000	0.000
12	A	33	TRP	0	-0.033	-0.030	10.913	0.623	0.623	0.000	0.000	0.000	0.000
13	A	34	CYS	0	-0.037	-0.033	15.506	1.049	1.049	0.000	0.000	0.000	0.000
14	A	35	ASN	0	-0.017	-0.016	17.324	1.256	1.256	0.000	0.000	0.000	0.000
15	A	36	GLU	-1	-0.904	-0.946	18.801	-13.113	-13.113	0.000	0.000	0.000	0.000
16	A	37	LEU	0	-0.027	-0.012	19.535	0.740	0.740	0.000	0.000	0.000	0.000
17	A	38	VAL	0	-0.053	-0.027	22.117	0.600	0.600	0.000	0.000	0.000	0.000
18	A	39	ILE	0	-0.031	-0.021	23.503	0.494	0.494	0.000	0.000	0.000	0.000
19	A	40	ALA	0	-0.010	0.024	23.243	0.310	0.310	0.000	0.000	0.000	0.000
20	A	41	SER	0	-0.006	-0.004	25.368	0.430	0.430	0.000	0.000	0.000	0.000
21	A	42	PRO	0	0.057	-0.003	26.601	-0.261	-0.261	0.000	0.000	0.000	0.000
22	A	43	SER	0	0.058	0.020	26.780	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	44	THR	0	0.032	0.023	22.065	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	45	LYS	1	0.883	0.949	22.183	9.713	9.713	0.000	0.000	0.000	0.000
25	A	46	CYS	0	-0.062	-0.030	22.387	-0.247	-0.247	0.000	0.000	0.000	0.000
26	A	47	GLU	-1	-0.864	-0.930	20.384	-12.572	-12.572	0.000	0.000	0.000	0.000
27	A	48	LEU	0	-0.053	-0.021	17.384	-0.623	-0.623	0.000	0.000	0.000	0.000
28	A	49	LEU	0	0.001	0.005	17.469	-0.661	-0.661	0.000	0.000	0.000	0.000
29	A	50	ALA	0	0.001	0.012	18.335	-0.404	-0.404	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.916	0.958	14.230	13.671	13.671	0.000	0.000	0.000	0.000
31	A	52	VAL	0	0.029	0.000	13.694	-1.138	-1.138	0.000	0.000	0.000	0.000
32	A	53	GLN	0	-0.033	-0.013	14.226	-0.534	-0.534	0.000	0.000	0.000	0.000
33	A	54	GLU	-1	-0.943	-0.974	13.143	-16.094	-16.094	0.000	0.000	0.000	0.000
34	A	55	THR	0	-0.049	-0.023	8.457	-1.532	-1.532	0.000	0.000	0.000	0.000
35	A	56	VAL	0	-0.003	-0.008	10.836	-0.819	-0.819	0.000	0.000	0.000	0.000
36	A	57	LEU	0	-0.021	-0.001	12.864	0.434	0.434	0.000	0.000	0.000	0.000
37	A	58	GLY	0	0.020	0.005	12.615	0.920	0.920	0.000	0.000	0.000	0.000
38	A	59	SER	0	-0.085	-0.035	7.457	-0.529	-0.529	0.000	0.000	0.000	0.000
39	A	60	CYS	0	-0.063	-0.035	6.858	-3.351	-3.351	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.050	0.027	8.763	0.504	0.504	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-0.898	-0.931	7.675	-26.393	-26.393	0.000	0.000	0.000	0.000
42	A	63	LEU	0	-0.009	-0.013	8.414	0.113	0.113	0.000	0.000	0.000	0.000
43	A	64	ALA	0	-0.028	-0.007	12.258	0.752	0.752	0.000	0.000	0.000	0.000
44	A	65	GLU	-1	-0.880	-0.952	15.691	-12.940	-12.940	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.818	-0.878	12.290	-20.240	-20.240	0.000	0.000	0.000	0.000
46	A	67	PHE	0	0.000	-0.012	12.395	0.180	0.180	0.000	0.000	0.000	0.000
47	A	68	LEU	0	0.013	0.019	17.517	0.533	0.533	0.000	0.000	0.000	0.000
48	A	69	GLU	-1	-0.938	-0.960	20.546	-11.468	-11.468	0.000	0.000	0.000	0.000
49	A	70	SER	0	0.003	-0.020	19.563	0.170	0.170	0.000	0.000	0.000	0.000
50	A	71	VAL	0	-0.018	-0.002	18.944	0.358	0.358	0.000	0.000	0.000	0.000
51	A	72	LEU	0	0.004	-0.002	21.860	0.511	0.511	0.000	0.000	0.000	0.000
52	A	73	SER	0	0.011	0.018	24.812	0.638	0.638	0.000	0.000	0.000	0.000
53	A	74	LEU	0	0.022	0.000	23.405	0.391	0.391	0.000	0.000	0.000	0.000
54	A	75	ALA	0	-0.057	-0.013	26.819	0.255	0.255	0.000	0.000	0.000	0.000
55	A	76	HIS	0	0.010	-0.015	29.254	0.516	0.516	0.000	0.000	0.000	0.000
56	A	77	ASP	-1	-0.827	-0.885	28.860	-9.417	-9.417	0.000	0.000	0.000	0.000
57	A	78	SER	0	0.051	0.025	30.977	0.146	0.146	0.000	0.000	0.000	0.000
58	A	79	ASN	0	-0.029	-0.019	31.026	0.163	0.163	0.000	0.000	0.000	0.000
59	A	80	MET	0	0.061	0.046	31.626	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.835	-0.899	29.830	-8.738	-8.738	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.021	0.001	26.180	-0.250	-0.250	0.000	0.000	0.000	0.000
62	A	83	ARG	1	0.792	0.879	27.259	8.122	8.122	0.000	0.000	0.000	0.000
63	A	84	LYS	1	0.799	0.880	29.020	8.444	8.444	0.000	0.000	0.000	0.000
64	A	85	GLN	0	-0.038	-0.009	22.703	-0.396	-0.396	0.000	0.000	0.000	0.000
65	A	86	VAL	0	0.037	0.018	24.418	-0.365	-0.365	0.000	0.000	0.000	0.000
66	A	87	VAL	0	-0.019	-0.001	25.484	-0.135	-0.135	0.000	0.000	0.000	0.000
67	A	88	ALA	0	-0.031	-0.014	24.314	-0.041	-0.041	0.000	0.000	0.000	0.000
68	A	89	PHE	0	0.033	0.019	17.705	-0.228	-0.228	0.000	0.000	0.000	0.000
69	A	90	VAL	0	0.038	0.004	22.237	-0.267	-0.267	0.000	0.000	0.000	0.000
70	A	91	GLU	-1	-0.775	-0.875	24.746	-9.697	-9.697	0.000	0.000	0.000	0.000
71	A	92	GLN	0	0.018	0.012	18.380	0.502	0.502	0.000	0.000	0.000	0.000
72	A	93	VAL	0	0.008	0.003	20.248	-0.242	-0.242	0.000	0.000	0.000	0.000
73	A	94	CYS	0	-0.067	-0.027	21.721	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	95	LYS	1	0.799	0.903	22.603	10.587	10.587	0.000	0.000	0.000	0.000
75	A	96	VAL	0	-0.051	-0.037	17.725	0.015	0.015	0.000	0.000	0.000	0.000
76	A	97	LYS	1	0.840	0.922	16.274	14.373	14.373	0.000	0.000	0.000	0.000
77	A	98	VAL	0	0.026	0.026	20.623	0.159	0.159	0.000	0.000	0.000	0.000
78	A	99	GLU	-1	-0.792	-0.888	20.080	-12.901	-12.901	0.000	0.000	0.000	0.000
79	A	100	LEU	0	-0.023	-0.024	19.027	0.201	0.201	0.000	0.000	0.000	0.000
80	A	101	LEU	0	-0.009	0.016	23.685	0.218	0.218	0.000	0.000	0.000	0.000
81	A	102	PRO	0	0.007	-0.020	26.565	0.288	0.288	0.000	0.000	0.000	0.000
82	A	103	HIS	0	-0.015	-0.009	23.426	0.616	0.616	0.000	0.000	0.000	0.000
83	A	104	VAL	0	-0.012	-0.005	23.931	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	105	ILE	0	-0.013	-0.003	27.249	0.253	0.253	0.000	0.000	0.000	0.000
85	A	106	ASN	0	0.029	0.001	30.560	0.503	0.503	0.000	0.000	0.000	0.000
86	A	107	VAL	0	0.004	0.004	28.269	0.262	0.262	0.000	0.000	0.000	0.000
87	A	108	VAL	0	0.004	0.007	29.892	0.187	0.187	0.000	0.000	0.000	0.000
88	A	109	SER	0	0.052	0.018	32.173	0.231	0.231	0.000	0.000	0.000	0.000
89	A	110	MET	0	-0.018	-0.015	33.344	0.197	0.197	0.000	0.000	0.000	0.000
90	A	111	LEU	0	-0.008	0.009	30.350	0.165	0.165	0.000	0.000	0.000	0.000
91	A	112	LEU	0	-0.038	-0.013	34.860	0.106	0.106	0.000	0.000	0.000	0.000
92	A	113	ARG	1	0.856	0.917	37.589	7.749	7.749	0.000	0.000	0.000	0.000
93	A	114	ASP	-1	-0.767	-0.860	35.341	-7.980	-7.980	0.000	0.000	0.000	0.000
94	A	115	ASN	0	0.022	0.000	38.315	0.292	0.292	0.000	0.000	0.000	0.000
95	A	116	SER	0	-0.080	-0.062	37.229	0.174	0.174	0.000	0.000	0.000	0.000
96	A	117	ALA	0	0.095	0.033	38.701	-0.095	-0.095	0.000	0.000	0.000	0.000
97	A	118	GLN	0	-0.048	-0.034	36.141	-0.241	-0.241	0.000	0.000	0.000	0.000
98	A	119	VAL	0	0.005	0.013	33.142	-0.160	-0.160	0.000	0.000	0.000	0.000
99	A	120	ILE	0	0.075	0.050	34.702	-0.173	-0.173	0.000	0.000	0.000	0.000
100	A	121	LYS	1	0.905	0.951	36.678	7.177	7.177	0.000	0.000	0.000	0.000
101	A	122	ARG	1	0.840	0.928	27.275	9.391	9.391	0.000	0.000	0.000	0.000
102	A	123	VAL	0	0.022	0.003	32.377	-0.201	-0.201	0.000	0.000	0.000	0.000
103	A	124	ILE	0	0.026	0.015	33.446	-0.103	-0.103	0.000	0.000	0.000	0.000
104	A	125	GLN	0	-0.074	-0.042	33.103	-0.227	-0.227	0.000	0.000	0.000	0.000
105	A	126	ALA	0	-0.012	0.002	29.381	-0.088	-0.088	0.000	0.000	0.000	0.000
106	A	127	CYS	0	-0.029	-0.024	30.733	-0.170	-0.170	0.000	0.000	0.000	0.000
107	A	128	GLY	0	0.021	0.029	33.175	0.066	0.066	0.000	0.000	0.000	0.000
108	A	129	SER	0	-0.040	-0.021	28.815	-0.085	-0.085	0.000	0.000	0.000	0.000
109	A	130	ILE	0	0.048	0.032	28.094	-0.081	-0.081	0.000	0.000	0.000	0.000
110	A	131	TYR	0	0.010	-0.011	30.199	-0.097	-0.097	0.000	0.000	0.000	0.000
111	A	132	LYS	1	0.886	0.959	32.354	8.275	8.275	0.000	0.000	0.000	0.000
112	A	133	ASN	0	-0.007	-0.021	27.417	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	134	GLY	0	0.045	0.006	29.799	-0.124	-0.124	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.029	-0.008	31.103	0.011	0.011	0.000	0.000	0.000	0.000
115	A	136	GLN	0	-0.021	-0.018	31.091	-0.092	-0.092	0.000	0.000	0.000	0.000
116	A	137	TYR	0	0.027	0.032	25.913	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	138	LEU	0	0.025	0.001	30.078	0.038	0.038	0.000	0.000	0.000	0.000
118	A	139	CYS	0	-0.103	-0.051	32.614	0.136	0.136	0.000	0.000	0.000	0.000
119	A	140	SER	0	0.016	-0.022	31.060	0.199	0.199	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.088	-0.029	28.668	-0.088	-0.088	0.000	0.000	0.000	0.000
121	A	142	MET	0	-0.032	-0.017	32.461	0.224	0.224	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.966	-0.976	34.149	-7.945	-7.945	0.000	0.000	0.000	0.000
123	A	144	PRO	0	-0.034	-0.017	33.277	-0.194	-0.194	0.000	0.000	0.000	0.000
124	A	145	GLY	0	0.063	0.031	32.639	0.138	0.138	0.000	0.000	0.000	0.000
125	A	146	ASP	-1	-0.821	-0.926	33.815	-8.166	-8.166	0.000	0.000	0.000	0.000
126	A	147	SER	0	-0.035	-0.020	30.155	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	148	ALA	0	-0.033	-0.014	31.456	-0.036	-0.036	0.000	0.000	0.000	0.000
128	A	149	GLU	-1	-0.912	-0.956	32.570	-7.423	-7.423	0.000	0.000	0.000	0.000
129	A	150	GLN	0	0.024	0.013	34.425	0.269	0.269	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.019	-0.019	31.583	0.084	0.084	0.000	0.000	0.000	0.000
131	A	152	TRP	0	0.029	0.001	33.592	0.006	0.006	0.000	0.000	0.000	0.000
132	A	153	ASN	0	0.031	0.018	36.084	0.265	0.265	0.000	0.000	0.000	0.000
133	A	154	ILE	0	-0.024	-0.009	34.526	0.160	0.160	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.014	-0.004	32.624	0.056	0.056	0.000	0.000	0.000	0.000
135	A	156	SER	0	-0.018	-0.010	36.543	0.168	0.168	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.021	-0.005	39.154	0.152	0.152	0.000	0.000	0.000	0.000
137	A	158	ILE	0	-0.021	-0.014	34.316	0.096	0.096	0.000	0.000	0.000	0.000
138	A	159	LYS	1	0.792	0.881	38.641	7.210	7.210	0.000	0.000	0.000	0.000
139	A	160	ALA	0	0.019	0.018	40.746	0.121	0.121	0.000	0.000	0.000	0.000
140	A	161	GLN	0	-0.001	0.007	38.875	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	162	ILE	0	-0.016	-0.028	37.255	0.067	0.067	0.000	0.000	0.000	0.000
142	A	163	LEU	0	-0.011	0.006	41.926	0.082	0.082	0.000	0.000	0.000	0.000
143	A	164	ASP	-1	-0.870	-0.933	45.191	-6.154	-6.154	0.000	0.000	0.000	0.000
144	A	165	MET	0	-0.116	-0.053	40.329	0.019	0.019	0.000	0.000	0.000	0.000
145	A	166	ILE	0	-0.028	-0.016	45.462	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.901	-0.952	47.503	-5.579	-5.579	0.000	0.000	0.000	0.000
147	A	168	ASN	0	-0.028	0.004	44.994	0.044	0.044	0.000	0.000	0.000	0.000
148	A	169	GLU	-1	-0.883	-0.943	48.031	-5.844	-5.844	0.000	0.000	0.000	0.000
149	A	170	ASN	0	-0.053	-0.035	43.836	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	171	ASP	-1	-0.756	-0.864	46.119	-6.102	-6.102	0.000	0.000	0.000	0.000
151	A	172	GLY	0	0.000	-0.007	42.869	-0.057	-0.057	0.000	0.000	0.000	0.000
152	A	173	ILE	0	-0.014	-0.007	41.024	-0.170	-0.170	0.000	0.000	0.000	0.000
153	A	174	ARG	1	0.872	0.940	42.629	5.857	5.857	0.000	0.000	0.000	0.000
154	A	175	THR	0	-0.043	-0.022	42.380	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	176	ASN	0	-0.054	-0.046	38.048	-0.205	-0.205	0.000	0.000	0.000	0.000
156	A	177	ALA	0	0.053	0.033	40.370	-0.106	-0.106	0.000	0.000	0.000	0.000
157	A	178	ILE	0	0.022	0.020	42.114	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	179	LYS	1	0.855	0.935	38.220	7.137	7.137	0.000	0.000	0.000	0.000
159	A	180	PHE	0	-0.019	-0.023	36.162	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	181	LEU	0	0.030	0.004	39.442	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.827	-0.883	41.363	-6.883	-6.883	0.000	0.000	0.000	0.000
162	A	183	GLY	0	-0.005	-0.008	38.961	0.028	0.028	0.000	0.000	0.000	0.000
163	A	184	VAL	0	0.016	0.019	39.349	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	185	VAL	0	0.005	0.022	41.016	0.023	0.023	0.000	0.000	0.000	0.000
165	A	186	VAL	0	-0.026	0.000	40.983	0.045	0.045	0.000	0.000	0.000	0.000
166	A	187	LEU	0	-0.030	-0.006	36.382	-0.057	-0.057	0.000	0.000	0.000	0.000
167	A	188	GLN	0	-0.049	-0.039	40.563	-0.181	-0.181	0.000	0.000	0.000	0.000
168	A	189	SER	0	0.009	-0.029	43.334	0.182	0.182	0.000	0.000	0.000	0.000
169	A	190	PHE	0	-0.023	-0.022	44.375	-0.150	-0.150	0.000	0.000	0.000	0.000
170	A	191	ALA	0	0.022	0.028	43.648	0.102	0.102	0.000	0.000	0.000	0.000
171	A	192	ASP	-1	-0.799	-0.890	45.747	-5.986	-5.986	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-1.005	-1.014	47.482	-6.024	-6.024	0.000	0.000	0.000	0.000
173	A	194	ASP	-1	-0.954	-0.973	49.528	-5.608	-5.608	0.000	0.000	0.000	0.000
174	A	195	SER	0	-0.090	-0.047	45.457	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	196	LEU	0	-0.056	-0.034	43.997	-0.052	-0.052	0.000	0.000	0.000	0.000
176	A	197	LYS	1	0.927	0.955	42.045	6.388	6.388	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.929	0.961	34.468	7.836	7.836	0.000	0.000	0.000	0.000
178	A	199	ASP	-1	-0.866	-0.942	33.320	-8.225	-8.225	0.000	0.000	0.000	0.000
179	A	200	GLY	0	-0.003	0.001	33.742	-0.106	-0.106	0.000	0.000	0.000	0.000
180	A	201	ASP	-1	-0.877	-0.905	34.473	-7.232	-7.232	0.000	0.000	0.000	0.000
181	A	202	PHE	0	0.019	0.001	35.259	-0.189	-0.189	0.000	0.000	0.000	0.000
182	A	203	SER	0	-0.001	-0.003	37.885	0.157	0.157	0.000	0.000	0.000	0.000
183	A	204	LEU	0	-0.018	-0.005	40.412	-0.123	-0.123	0.000	0.000	0.000	0.000
184	A	205	ALA	0	-0.021	-0.021	42.629	0.036	0.036	0.000	0.000	0.000	0.000
185	A	206	ASP	-1	-0.844	-0.904	37.496	-7.456	-7.456	0.000	0.000	0.000	0.000
186	A	207	VAL	0	-0.069	-0.020	37.845	-0.210	-0.210	0.000	0.000	0.000	0.000
187	A	208	PRO	0	0.021	0.011	35.857	0.191	0.191	0.000	0.000	0.000	0.000
188	A	209	ASP	-1	-0.833	-0.916	39.023	-6.746	-6.746	0.000	0.000	0.000	0.000
189	A	210	HIS	0	-0.035	-0.025	35.696	0.250	0.250	0.000	0.000	0.000	0.000
190	A	211	CYS	0	-0.002	0.041	38.220	0.012	0.012	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.018	-0.024	39.614	0.276	0.276	0.000	0.000	0.000	0.000
192	A	213	LEU	0	0.011	0.030	35.701	0.045	0.045	0.000	0.000	0.000	0.000
193	A	214	PHE	0	0.008	0.005	37.574	0.107	0.107	0.000	0.000	0.000	0.000
194	A	215	ARG	1	0.879	0.906	42.423	6.728	6.728	0.000	0.000	0.000	0.000
195	A	216	ARG	1	0.844	0.909	42.535	6.878	6.878	0.000	0.000	0.000	0.000
196	A	217	GLU	-1	-0.855	-0.925	45.627	-5.831	-5.831	0.000	0.000	0.000	0.000
197	A	218	LYS	1	0.994	0.999	46.433	6.269	6.269	0.000	0.000	0.000	0.000
198	A	219	LEU	0	-0.005	0.014	41.017	0.002	0.002	0.000	0.000	0.000	0.000
199	A	220	GLN	0	0.054	0.023	45.421	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	221	GLU	-1	-0.968	-0.962	47.897	-5.693	-5.693	0.000	0.000	0.000	0.000
201	A	222	GLU	-1	-0.766	-0.862	43.792	-6.785	-6.785	0.000	0.000	0.000	0.000
202	A	223	GLY	0	-0.012	-0.012	46.297	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	224	ASN	0	-0.056	-0.056	47.030	0.110	0.110	0.000	0.000	0.000	0.000
204	A	225	ASN	0	-0.014	-0.001	50.366	0.013	0.013	0.000	0.000	0.000	0.000
205	A	226	ILE	0	0.001	0.000	44.234	0.024	0.024	0.000	0.000	0.000	0.000
206	A	227	LEU	0	-0.015	-0.010	48.472	0.015	0.015	0.000	0.000	0.000	0.000
207	A	228	ASP	-1	-0.847	-0.912	50.203	-5.454	-5.454	0.000	0.000	0.000	0.000
208	A	229	ILE	0	0.017	0.006	49.940	0.076	0.076	0.000	0.000	0.000	0.000
209	A	230	LEU	0	-0.020	-0.003	46.237	0.026	0.026	0.000	0.000	0.000	0.000
210	A	231	LEU	0	-0.012	-0.020	50.770	0.052	0.052	0.000	0.000	0.000	0.000
211	A	232	GLN	0	-0.025	-0.007	54.038	0.020	0.020	0.000	0.000	0.000	0.000
212	A	233	PHE	0	-0.011	-0.024	49.993	0.049	0.049	0.000	0.000	0.000	0.000
213	A	234	HIS	0	-0.039	-0.042	52.513	0.075	0.075	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.021	0.020	54.342	0.037	0.037	0.000	0.000	0.000	0.000
215	A	236	THR	0	-0.079	-0.035	55.338	0.094	0.094	0.000	0.000	0.000	0.000
216	A	237	THR	0	-0.014	-0.023	57.873	-0.015	-0.015	0.000	0.000	0.000	0.000
217	A	238	HIS	0	-0.042	-0.028	57.832	0.004	0.004	0.000	0.000	0.000	0.000
218	A	239	ILE	0	0.003	0.050	51.684	-0.093	-0.093	0.000	0.000	0.000	0.000
219	A	240	SER	0	-0.008	-0.035	49.979	0.052	0.052	0.000	0.000	0.000	0.000
220	A	241	SER	0	0.045	0.005	52.401	-0.050	-0.050	0.000	0.000	0.000	0.000
221	A	242	VAL	0	-0.001	-0.007	46.029	-0.037	-0.037	0.000	0.000	0.000	0.000
222	A	243	ASN	0	0.033	0.016	47.494	-0.072	-0.072	0.000	0.000	0.000	0.000
223	A	244	LEU	0	0.060	0.050	49.118	-0.043	-0.043	0.000	0.000	0.000	0.000
224	A	245	ILE	0	-0.011	0.015	47.200	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	246	ALA	0	-0.006	0.000	44.946	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	247	CYS	0	0.017	0.026	46.455	-0.072	-0.072	0.000	0.000	0.000	0.000
227	A	248	THR	0	0.030	-0.007	48.732	0.047	0.047	0.000	0.000	0.000	0.000
228	A	249	SER	0	-0.015	-0.014	45.198	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	250	SER	0	-0.044	-0.051	43.838	-0.035	-0.035	0.000	0.000	0.000	0.000
230	A	251	LEU	0	0.031	0.027	45.979	-0.040	-0.040	0.000	0.000	0.000	0.000
231	A	252	CYS	0	-0.063	-0.022	48.662	0.068	0.068	0.000	0.000	0.000	0.000
232	A	253	THR	0	-0.045	-0.031	42.602	0.022	0.022	0.000	0.000	0.000	0.000
233	A	254	ILE	0	0.031	0.021	45.596	-0.058	-0.058	0.000	0.000	0.000	0.000
234	A	255	ALA	0	-0.001	0.005	46.962	0.009	0.009	0.000	0.000	0.000	0.000
235	A	256	LYS	1	0.896	0.952	47.051	6.123	6.123	0.000	0.000	0.000	0.000
236	A	257	MET	0	-0.032	-0.009	41.345	-0.017	-0.017	0.000	0.000	0.000	0.000
237	A	258	ARG	1	0.790	0.864	41.388	6.724	6.724	0.000	0.000	0.000	0.000
238	A	259	PRO	0	0.087	0.043	48.133	0.085	0.085	0.000	0.000	0.000	0.000
239	A	260	ILE	0	-0.027	0.008	50.588	0.112	0.112	0.000	0.000	0.000	0.000
240	A	261	PHE	0	0.019	0.002	47.948	0.071	0.071	0.000	0.000	0.000	0.000
241	A	262	MET	0	-0.053	-0.037	53.085	0.037	0.037	0.000	0.000	0.000	0.000
242	A	263	GLY	0	-0.026	-0.007	54.520	0.064	0.064	0.000	0.000	0.000	0.000
243	A	264	ALA	0	0.091	0.038	55.239	0.057	0.057	0.000	0.000	0.000	0.000
244	A	265	VAL	0	-0.009	0.000	51.782	0.023	0.023	0.000	0.000	0.000	0.000
245	A	266	VAL	0	-0.056	-0.033	55.148	0.045	0.045	0.000	0.000	0.000	0.000
246	A	267	GLU	-1	-0.978	-0.985	58.024	-4.831	-4.831	0.000	0.000	0.000	0.000
247	A	268	ALA	0	0.001	0.005	56.302	0.059	0.059	0.000	0.000	0.000	0.000
248	A	269	PHE	0	-0.078	-0.046	52.327	0.006	0.006	0.000	0.000	0.000	0.000
249	A	270	LYS	1	0.918	0.980	58.498	4.819	4.819	0.000	0.000	0.000	0.000

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