FMO DATABASE

FMODB ID: MNG2Z

Calculation Name: 4FMR-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: 4FMR

Chain ID: A

ChEMBL ID:
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UniProt ID: A6L2B2

Base Structure: X-ray

Registration Date: 2023-09-24

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2468152.834869
FMO2-HF: Nuclear repulsion	2379916.614389
FMO2-HF: Total energy	-88236.220479
FMO2-MP2: Total energy	-88494.001083

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:3:LYS)

Summations of interaction energy for fragment #1(A:3: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.
9.019	14.722	1.867	-3.503	-4.069	-0.032

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.937 / q_NPA : 0.972

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	5	VAL	0	0.009	-0.004	3.666	7.565	9.313	0.000	-0.794	-0.955	0.003
4	A	6	LEU	0	-0.006	0.011	6.646	-0.163	-0.163	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.994	1.007	9.858	23.824	23.824	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.006	-0.003	12.900	0.236	0.236	0.000	0.000	0.000	0.000
7	A	9	TRP	0	0.020	0.011	15.578	0.579	0.579	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.008	0.002	19.287	-0.154	-0.154	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.046	-0.034	21.470	0.428	0.428	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.862	-0.939	24.444	-10.250	-10.250	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.023	-0.010	26.384	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	21	THR	0	-0.003	-0.004	30.101	0.049	0.049	0.000	0.000	0.000	0.000
13	A	22	ASP	-1	-0.894	-0.935	26.081	-10.512	-10.512	0.000	0.000	0.000	0.000
14	A	23	LYS	1	0.802	0.902	23.436	10.934	10.934	0.000	0.000	0.000	0.000
15	A	24	ILE	0	0.010	0.003	21.465	-0.162	-0.162	0.000	0.000	0.000	0.000
16	A	25	PHE	0	0.011	-0.003	16.558	-0.076	-0.076	0.000	0.000	0.000	0.000
17	A	26	GLN	0	-0.012	-0.001	18.688	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	27	LEU	0	0.002	0.008	12.688	-0.288	-0.288	0.000	0.000	0.000	0.000
19	A	28	GLU	-1	-0.925	-0.971	15.826	-17.343	-17.343	0.000	0.000	0.000	0.000
20	A	29	THR	0	-0.043	-0.025	16.233	-0.505	-0.505	0.000	0.000	0.000	0.000
21	A	30	THR	0	-0.016	-0.009	13.377	-0.574	-0.574	0.000	0.000	0.000	0.000
22	A	31	ARG	1	0.936	0.954	11.071	24.627	24.627	0.000	0.000	0.000	0.000
23	A	32	SER	0	0.038	0.032	14.955	-0.792	-0.792	0.000	0.000	0.000	0.000
24	A	33	ILE	0	-0.065	-0.038	10.906	-0.658	-0.658	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.767	-0.883	15.081	-16.368	-16.368	0.000	0.000	0.000	0.000
26	A	35	LYS	1	0.820	0.855	16.096	12.944	12.944	0.000	0.000	0.000	0.000
27	A	36	GLU	-1	-0.926	-0.940	17.342	-15.126	-15.126	0.000	0.000	0.000	0.000
28	A	37	ILE	0	0.067	0.032	13.089	-1.031	-1.031	0.000	0.000	0.000	0.000
29	A	38	ILE	0	-0.066	-0.039	12.498	-1.880	-1.880	0.000	0.000	0.000	0.000
30	A	39	LEU	0	0.025	0.008	13.308	-1.130	-1.130	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.819	-0.883	15.120	-17.394	-17.394	0.000	0.000	0.000	0.000
32	A	41	ARG	1	0.878	0.937	8.649	27.620	27.620	0.000	0.000	0.000	0.000
33	A	42	MET	0	-0.041	-0.017	11.120	-1.658	-1.658	0.000	0.000	0.000	0.000
34	A	43	VAL	0	0.023	0.015	12.794	-0.178	-0.178	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.027	-0.009	11.960	0.252	0.252	0.000	0.000	0.000	0.000
36	A	45	LYS	1	0.861	0.932	5.322	43.031	43.031	0.000	0.000	0.000	0.000
37	A	46	ASN	0	-0.021	-0.013	11.213	0.822	0.822	0.000	0.000	0.000	0.000
38	A	47	PRO	0	0.055	0.024	14.285	0.790	0.790	0.000	0.000	0.000	0.000
39	A	48	GLY	0	-0.009	0.010	17.525	0.995	0.995	0.000	0.000	0.000	0.000
40	A	49	VAL	0	-0.048	-0.011	16.549	0.635	0.635	0.000	0.000	0.000	0.000
41	A	50	ARG	1	0.984	0.993	19.589	11.728	11.728	0.000	0.000	0.000	0.000
42	A	51	ARG	1	0.918	0.922	18.413	15.362	15.362	0.000	0.000	0.000	0.000
43	A	52	GLU	-1	-0.895	-0.954	21.010	-12.816	-12.816	0.000	0.000	0.000	0.000
44	A	53	THR	0	-0.013	-0.002	22.946	0.219	0.219	0.000	0.000	0.000	0.000
45	A	54	MET	0	-0.038	-0.016	17.809	-0.423	-0.423	0.000	0.000	0.000	0.000
46	A	55	ALA	0	0.014	-0.003	20.323	-0.205	-0.205	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.010	0.014	21.929	0.111	0.111	0.000	0.000	0.000	0.000
48	A	57	GLY	0	0.018	0.005	22.064	0.221	0.221	0.000	0.000	0.000	0.000
49	A	58	ILE	0	-0.039	-0.030	17.088	-0.253	-0.253	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.817	-0.894	20.987	-13.110	-13.110	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.041	0.032	24.534	0.221	0.221	0.000	0.000	0.000	0.000
52	A	61	MET	0	-0.070	-0.042	18.224	-0.164	-0.164	0.000	0.000	0.000	0.000
53	A	62	GLU	-1	-0.880	-0.932	20.973	-14.533	-14.533	0.000	0.000	0.000	0.000
54	A	63	GLU	-1	-0.912	-0.947	24.220	-10.634	-10.634	0.000	0.000	0.000	0.000
55	A	64	VAL	0	0.019	0.012	26.126	0.224	0.224	0.000	0.000	0.000	0.000
56	A	65	VAL	0	-0.040	-0.026	22.332	0.112	0.112	0.000	0.000	0.000	0.000
57	A	66	ALA	0	-0.006	-0.002	25.732	0.203	0.203	0.000	0.000	0.000	0.000
58	A	67	GLU	-1	-0.918	-0.964	28.012	-9.617	-9.617	0.000	0.000	0.000	0.000
59	A	68	ALA	0	0.022	0.029	27.773	0.304	0.304	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.080	-0.043	24.846	0.155	0.155	0.000	0.000	0.000	0.000
61	A	70	MET	0	-0.090	-0.049	29.396	0.327	0.327	0.000	0.000	0.000	0.000
62	A	71	ASN	0	-0.056	-0.030	32.544	0.611	0.611	0.000	0.000	0.000	0.000
63	A	72	GLY	0	-0.040	-0.012	33.249	0.165	0.165	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.906	-0.937	29.689	-10.280	-10.280	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.117	-0.066	26.864	-0.264	-0.264	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.050	0.022	22.526	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	76	ASN	0	-0.033	-0.028	19.723	-0.984	-0.984	0.000	0.000	0.000	0.000
68	A	77	THR	0	0.046	0.031	17.443	-0.435	-0.435	0.000	0.000	0.000	0.000
69	A	78	GLY	0	0.015	0.003	14.367	-0.188	-0.188	0.000	0.000	0.000	0.000
70	A	79	LEU	0	0.013	-0.007	10.968	-1.304	-1.304	0.000	0.000	0.000	0.000
71	A	80	PHE	0	0.024	0.012	14.150	-0.344	-0.344	0.000	0.000	0.000	0.000
72	A	81	ARG	1	0.985	1.004	17.516	12.855	12.855	0.000	0.000	0.000	0.000
73	A	82	GLY	0	0.003	0.000	21.067	-0.183	-0.183	0.000	0.000	0.000	0.000
74	A	83	VAL	0	0.003	-0.006	23.867	0.182	0.182	0.000	0.000	0.000	0.000
75	A	84	ALA	0	0.053	0.045	27.658	-0.167	-0.167	0.000	0.000	0.000	0.000
76	A	85	GLN	0	-0.058	-0.031	29.541	0.177	0.177	0.000	0.000	0.000	0.000
77	A	86	PHE	0	0.051	0.019	32.177	0.067	0.067	0.000	0.000	0.000	0.000
78	A	87	ARG	1	0.931	0.967	29.582	10.218	10.218	0.000	0.000	0.000	0.000
79	A	88	GLY	0	0.018	0.012	36.072	0.168	0.168	0.000	0.000	0.000	0.000
80	A	89	VAL	0	0.000	-0.013	39.530	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	90	ALA	0	0.059	0.036	42.674	0.028	0.028	0.000	0.000	0.000	0.000
82	A	91	LYS	1	0.960	0.976	44.604	7.123	7.123	0.000	0.000	0.000	0.000
83	A	92	GLN	0	0.006	-0.007	47.797	-0.065	-0.065	0.000	0.000	0.000	0.000
84	A	93	ASN	0	-0.029	-0.006	48.255	0.017	0.017	0.000	0.000	0.000	0.000
85	A	94	ALA	0	0.014	0.013	47.728	0.013	0.013	0.000	0.000	0.000	0.000
86	A	95	TRP	0	-0.003	0.012	37.746	-0.122	-0.122	0.000	0.000	0.000	0.000
87	A	96	ASP	-1	-0.847	-0.942	44.373	-6.888	-6.888	0.000	0.000	0.000	0.000
88	A	97	ALA	0	-0.010	-0.013	42.293	-0.155	-0.155	0.000	0.000	0.000	0.000
89	A	98	ALA	0	-0.001	0.026	41.932	-0.151	-0.151	0.000	0.000	0.000	0.000
90	A	99	THR	0	-0.094	-0.050	42.051	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	100	ASN	0	-0.098	-0.048	39.792	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	101	SER	0	0.009	0.001	35.644	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	102	ILE	0	0.057	0.026	32.511	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	103	TYR	0	-0.027	-0.019	28.367	-0.232	-0.232	0.000	0.000	0.000	0.000
95	A	104	VAL	0	0.069	0.039	25.105	0.152	0.152	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.058	-0.016	25.687	-0.459	-0.459	0.000	0.000	0.000	0.000
97	A	106	LEU	0	0.045	0.008	20.397	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	107	THR	0	-0.040	-0.011	20.062	-0.257	-0.257	0.000	0.000	0.000	0.000
99	A	108	GLN	0	0.031	0.006	14.488	-0.291	-0.291	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.042	0.027	15.124	0.906	0.906	0.000	0.000	0.000	0.000
101	A	110	LYS	1	0.911	0.943	14.018	18.279	18.279	0.000	0.000	0.000	0.000
102	A	111	ALA	0	0.023	0.004	10.194	-1.078	-1.078	0.000	0.000	0.000	0.000
103	A	112	LEU	0	0.016	0.017	9.273	-3.393	-3.393	0.000	0.000	0.000	0.000
104	A	113	ARG	1	0.960	0.982	10.091	18.495	18.495	0.000	0.000	0.000	0.000
105	A	114	GLU	-1	-0.894	-0.971	9.325	-24.242	-24.242	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.021	0.018	5.614	-2.297	-2.297	0.000	0.000	0.000	0.000
107	A	116	ILE	0	-0.023	-0.010	6.199	-4.272	-4.272	0.000	0.000	0.000	0.000
108	A	117	LYS	1	0.879	0.944	7.284	24.098	24.098	0.000	0.000	0.000	0.000
109	A	118	ASP	-1	-0.914	-0.927	2.824	-44.378	-43.392	0.161	-0.298	-0.849	-0.002
110	A	119	THR	0	-0.080	-0.062	2.313	-19.637	-16.933	1.707	-2.387	-2.024	-0.033
111	A	120	ARG	1	0.978	0.998	4.508	30.215	30.480	-0.001	-0.024	-0.241	0.000
112	A	121	VAL	0	0.004	-0.014	6.146	-1.658	-1.658	0.000	0.000	0.000	0.000
113	A	122	ASP	-1	-0.992	-0.990	9.712	-19.500	-19.500	0.000	0.000	0.000	0.000
114	A	123	VAL	0	0.008	-0.006	11.499	0.221	0.221	0.000	0.000	0.000	0.000
115	A	124	LEU	0	0.021	0.002	15.092	0.303	0.303	0.000	0.000	0.000	0.000
116	A	125	GLY	0	0.023	0.019	17.572	0.695	0.695	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.900	-0.958	20.477	-11.183	-11.183	0.000	0.000	0.000	0.000
118	A	127	ARG	1	0.880	0.934	22.998	13.173	13.173	0.000	0.000	0.000	0.000
119	A	128	PRO	0	0.027	0.016	24.711	0.371	0.371	0.000	0.000	0.000	0.000
120	A	129	THR	0	-0.010	0.000	27.701	0.428	0.428	0.000	0.000	0.000	0.000
121	A	130	LYS	1	0.941	0.973	29.256	9.363	9.363	0.000	0.000	0.000	0.000
122	A	131	PHE	0	-0.051	-0.027	30.356	0.328	0.328	0.000	0.000	0.000	0.000
123	A	132	TYR	0	0.000	-0.004	26.730	-0.297	-0.297	0.000	0.000	0.000	0.000
124	A	133	ILE	0	0.069	0.058	26.457	0.372	0.372	0.000	0.000	0.000	0.000
125	A	134	GLY	0	-0.015	-0.021	25.730	-0.532	-0.532	0.000	0.000	0.000	0.000
126	A	135	SER	0	-0.004	-0.012	24.997	-0.462	-0.462	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.077	0.030	26.863	0.312	0.312	0.000	0.000	0.000	0.000
128	A	137	GLN	0	-0.038	-0.014	27.957	0.069	0.069	0.000	0.000	0.000	0.000
129	A	138	ASP	-1	-0.725	-0.837	29.024	-10.110	-10.110	0.000	0.000	0.000	0.000
130	A	139	ALA	0	-0.051	-0.024	30.849	0.091	0.091	0.000	0.000	0.000	0.000
131	A	140	THR	0	0.014	0.006	33.167	0.314	0.314	0.000	0.000	0.000	0.000
132	A	141	THR	0	-0.017	-0.016	29.096	0.031	0.031	0.000	0.000	0.000	0.000
133	A	142	ARG	1	0.833	0.915	30.437	9.287	9.287	0.000	0.000	0.000	0.000
134	A	143	ALA	0	0.038	0.043	25.450	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.009	-0.030	25.632	0.211	0.211	0.000	0.000	0.000	0.000
136	A	145	ASP	-1	-0.863	-0.900	20.595	-14.349	-14.349	0.000	0.000	0.000	0.000
137	A	146	PHE	0	-0.075	-0.045	21.443	-0.433	-0.433	0.000	0.000	0.000	0.000
138	A	147	SER	0	0.011	0.008	23.035	0.016	0.016	0.000	0.000	0.000	0.000
139	A	148	ALA	0	-0.027	-0.032	24.645	0.390	0.390	0.000	0.000	0.000	0.000
140	A	149	THR	0	-0.035	-0.024	28.306	-0.143	-0.143	0.000	0.000	0.000	0.000
141	A	150	ALA	0	0.048	0.022	31.278	0.233	0.233	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.001	-0.013	33.079	0.165	0.165	0.000	0.000	0.000	0.000
143	A	152	ARG	1	0.862	0.940	34.679	8.879	8.879	0.000	0.000	0.000	0.000
144	A	153	ASN	0	0.017	0.002	35.445	-0.105	-0.105	0.000	0.000	0.000	0.000
145	A	154	PHE	0	0.024	0.018	27.113	-0.214	-0.214	0.000	0.000	0.000	0.000
146	A	155	THR	0	-0.046	-0.016	32.270	0.388	0.388	0.000	0.000	0.000	0.000
147	A	156	LEU	0	0.001	0.004	28.881	-0.450	-0.450	0.000	0.000	0.000	0.000
148	A	157	PHE	0	0.026	0.003	30.103	0.496	0.496	0.000	0.000	0.000	0.000
149	A	158	GLY	0	0.036	0.003	29.719	-0.511	-0.511	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.839	0.951	30.745	9.847	9.847	0.000	0.000	0.000	0.000
151	A	160	ASN	0	-0.035	-0.045	32.860	0.094	0.094	0.000	0.000	0.000	0.000
152	A	161	LEU	0	0.042	-0.005	31.064	-0.048	-0.048	0.000	0.000	0.000	0.000
153	A	162	THR	0	0.019	0.029	35.188	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	163	VAL	0	0.045	0.038	36.967	-0.059	-0.059	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.000	-0.012	39.359	0.243	0.243	0.000	0.000	0.000	0.000
156	A	165	GLY	0	0.009	-0.003	41.380	-0.158	-0.158	0.000	0.000	0.000	0.000
157	A	166	THR	0	-0.022	-0.009	43.864	0.005	0.005	0.000	0.000	0.000	0.000
158	A	167	ASP	-1	-0.839	-0.910	40.604	-7.864	-7.864	0.000	0.000	0.000	0.000
159	A	168	PRO	0	0.058	0.021	41.804	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	169	SER	0	-0.086	-0.057	36.616	-0.171	-0.171	0.000	0.000	0.000	0.000
161	A	170	VAL	0	-0.058	-0.017	37.010	-0.291	-0.291	0.000	0.000	0.000	0.000
162	A	171	GLY	0	0.040	0.011	37.295	0.165	0.165	0.000	0.000	0.000	0.000
163	A	172	VAL	0	-0.005	-0.003	32.481	-0.235	-0.235	0.000	0.000	0.000	0.000
164	A	173	THR	0	-0.021	-0.006	31.654	0.094	0.094	0.000	0.000	0.000	0.000
165	A	174	LEU	0	0.024	0.013	28.634	-0.297	-0.297	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.003	0.012	26.666	0.312	0.312	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.038	0.025	25.749	-0.603	-0.603	0.000	0.000	0.000	0.000
168	A	177	ALA	0	-0.017	-0.013	20.528	0.005	0.005	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.036	0.029	22.309	-0.236	-0.236	0.000	0.000	0.000	0.000
170	A	179	THR	0	0.000	-0.009	23.747	0.276	0.276	0.000	0.000	0.000	0.000
171	A	180	GLY	0	0.015	0.010	26.154	0.234	0.234	0.000	0.000	0.000	0.000
172	A	181	THR	0	-0.035	-0.023	27.166	0.371	0.371	0.000	0.000	0.000	0.000
173	A	182	VAL	0	-0.021	-0.012	29.859	-0.261	-0.261	0.000	0.000	0.000	0.000
174	A	183	THR	0	0.011	0.004	31.745	0.397	0.397	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.841	0.919	33.580	8.174	8.174	0.000	0.000	0.000	0.000
176	A	185	ILE	0	-0.024	-0.010	33.481	0.098	0.098	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.855	-0.928	37.164	-7.342	-7.342	0.000	0.000	0.000	0.000
178	A	187	ASN	0	0.004	-0.034	40.525	-0.289	-0.289	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.886	-0.923	41.971	-6.973	-6.973	0.000	0.000	0.000	0.000
180	A	189	MET	0	-0.102	-0.048	39.696	0.006	0.006	0.000	0.000	0.000	0.000
181	A	190	ILE	0	-0.032	-0.015	37.660	-0.305	-0.305	0.000	0.000	0.000	0.000
182	A	191	VAL	0	0.012	0.010	39.958	0.187	0.187	0.000	0.000	0.000	0.000
183	A	192	LEU	0	-0.059	-0.021	39.274	0.166	0.166	0.000	0.000	0.000	0.000
184	A	193	ASN	0	0.038	0.020	39.308	-0.459	-0.459	0.000	0.000	0.000	0.000
185	A	194	GLU	-1	-0.807	-0.913	39.285	-7.624	-7.624	0.000	0.000	0.000	0.000
186	A	195	PRO	0	-0.008	-0.004	37.943	-0.264	-0.264	0.000	0.000	0.000	0.000
187	A	196	SER	0	-0.022	-0.018	34.874	-0.317	-0.317	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.845	0.926	34.367	8.012	8.012	0.000	0.000	0.000	0.000
189	A	198	LEU	0	0.007	0.035	33.817	0.242	0.242	0.000	0.000	0.000	0.000
190	A	199	ILE	0	-0.021	-0.004	34.953	-0.274	-0.274	0.000	0.000	0.000	0.000
191	A	200	ILE	0	0.005	0.002	32.135	0.201	0.201	0.000	0.000	0.000	0.000
192	A	201	LEU	0	0.024	0.019	36.155	-0.140	-0.140	0.000	0.000	0.000	0.000
193	A	202	LEU	0	-0.011	-0.009	30.914	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	203	PRO	0	0.021	0.005	33.768	0.194	0.194	0.000	0.000	0.000	0.000
195	A	204	ALA	0	0.032	-0.004	34.702	-0.227	-0.227	0.000	0.000	0.000	0.000
196	A	205	SER	0	-0.041	-0.018	35.676	-0.125	-0.125	0.000	0.000	0.000	0.000
197	A	206	LEU	0	-0.053	-0.017	30.678	-0.026	-0.026	0.000	0.000	0.000	0.000
198	A	207	GLU	-1	-0.881	-0.929	28.124	-10.722	-10.722	0.000	0.000	0.000	0.000
199	A	208	ASP	-1	-0.809	-0.874	26.404	-11.345	-11.345	0.000	0.000	0.000	0.000
200	A	209	GLY	0	0.011	0.003	23.248	-0.253	-0.253	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.891	-0.912	19.478	-15.978	-15.978	0.000	0.000	0.000	0.000
202	A	211	TYR	0	-0.055	-0.059	22.281	0.392	0.392	0.000	0.000	0.000	0.000
203	A	212	MET	0	-0.049	-0.022	20.677	-0.530	-0.530	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.039	0.026	24.735	0.544	0.544	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.025	-0.031	27.065	-0.330	-0.330	0.000	0.000	0.000	0.000
206	A	215	VAL	0	-0.001	0.007	29.469	0.370	0.370	0.000	0.000	0.000	0.000
207	A	216	THR	0	0.010	-0.012	32.313	-0.194	-0.194	0.000	0.000	0.000	0.000
208	A	217	THR	0	0.014	-0.017	34.645	0.364	0.364	0.000	0.000	0.000	0.000
209	A	218	GLN	0	0.037	0.010	37.510	-0.082	-0.082	0.000	0.000	0.000	0.000
210	A	219	TYR	0	-0.011	0.012	38.513	0.146	0.146	0.000	0.000	0.000	0.000
211	A	220	ARG	1	0.858	0.921	38.830	7.146	7.146	0.000	0.000	0.000	0.000
212	A	221	GLY	0	-0.038	-0.032	37.831	0.012	0.012	0.000	0.000	0.000	0.000
213	A	222	GLY	0	0.002	0.020	38.594	0.113	0.113	0.000	0.000	0.000	0.000
214	A	223	GLY	0	0.041	0.021	41.143	0.054	0.054	0.000	0.000	0.000	0.000
215	A	224	GLY	0	0.016	-0.001	44.073	-0.084	-0.084	0.000	0.000	0.000	0.000
216	A	225	ALA	0	0.004	0.003	46.415	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	226	LEU	0	0.050	0.034	43.598	-0.167	-0.167	0.000	0.000	0.000	0.000
218	A	227	LEU	0	-0.053	-0.035	38.102	0.101	0.101	0.000	0.000	0.000	0.000
219	A	228	LYS	1	0.990	0.986	42.265	6.831	6.831	0.000	0.000	0.000	0.000
220	A	229	THR	0	0.017	0.001	38.099	0.091	0.091	0.000	0.000	0.000	0.000
221	A	230	PRO	0	0.001	0.007	36.942	-0.056	-0.056	0.000	0.000	0.000	0.000
222	A	231	ARG	1	0.907	0.980	33.458	8.888	8.888	0.000	0.000	0.000	0.000
223	A	232	SER	0	0.057	0.020	30.286	0.175	0.175	0.000	0.000	0.000	0.000
224	A	233	THR	0	-0.047	-0.012	27.793	-0.425	-0.425	0.000	0.000	0.000	0.000
225	A	234	SER	0	0.018	0.011	24.652	0.342	0.342	0.000	0.000	0.000	0.000
226	A	235	HIS	1	0.799	0.888	21.314	13.938	13.938	0.000	0.000	0.000	0.000
227	A	236	THR	0	-0.024	-0.039	18.539	0.469	0.469	0.000	0.000	0.000	0.000
228	A	237	ILE	0	-0.026	0.005	21.835	0.230	0.230	0.000	0.000	0.000	0.000
229	A	238	TYR	0	0.068	0.050	21.626	-0.160	-0.160	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.044	-0.027	23.568	0.411	0.411	0.000	0.000	0.000	0.000
231	A	240	GLY	0	0.019	0.018	26.792	-0.229	-0.229	0.000	0.000	0.000	0.000
232	A	241	GLY	0	0.070	0.018	28.176	0.341	0.341	0.000	0.000	0.000	0.000
233	A	242	ALA	0	-0.036	-0.018	31.350	0.050	0.050	0.000	0.000	0.000	0.000
234	A	243	PRO	0	-0.060	-0.020	34.809	0.129	0.129	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)