FMO DATABASE

FMODB ID: 82L5Y

Calculation Name: 4H3W-A-Xray372

Preferred Name:

Target Type:

Ligand Name: n-dimethyl-lysine

ligand 3-letter code: MLY

PDB ID: 4H3W

Chain ID: A

ChEMBL ID:

UniProt ID: A6LBC8

Base Structure: X-ray

Registration Date: 2023-06-20

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	313
LigandCharge	MLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4260814.309742
FMO2-HF: Nuclear repulsion	4137504.459917
FMO2-HF: Total energy	-123309.849824
FMO2-MP2: Total energy	-123669.33409

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:38:GLU)

Summations of interaction energy for fragment #1(A:38:GLU)

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.
173.284	177.954	3.016	-3.065	-4.62	0.042

Interaction energy analysis for fragmet #1(A:38:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.959 / q_NPA : -0.995

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	40	TRP	0	-0.005	0.003	3.833	-4.460	-2.857	-0.020	-0.670	-0.912	0.003
4	A	41	VAL	0	-0.041	-0.037	6.560	-1.119	-1.119	0.000	0.000	0.000	0.000
5	A	42	ALA	0	-0.002	0.004	9.898	-0.166	-0.166	0.000	0.000	0.000	0.000
6	A	43	PRO	0	-0.042	-0.020	13.083	-0.324	-0.324	0.000	0.000	0.000	0.000
7	A	44	LEU	0	0.053	0.023	16.656	0.286	0.286	0.000	0.000	0.000	0.000
8	A	45	GLY	0	0.022	0.028	19.412	-0.466	-0.466	0.000	0.000	0.000	0.000
9	A	46	MET	0	-0.102	-0.049	22.512	0.222	0.222	0.000	0.000	0.000	0.000
10	A	47	GLY	0	0.147	0.083	25.027	-0.314	-0.314	0.000	0.000	0.000	0.000
11	A	48	TYR	0	-0.072	-0.068	27.314	0.026	0.026	0.000	0.000	0.000	0.000
12	A	49	VAL	0	0.024	0.051	30.228	-0.077	-0.077	0.000	0.000	0.000	0.000
13	A	50	THR	0	-0.053	-0.051	33.660	0.028	0.028	0.000	0.000	0.000	0.000
14	A	51	SER	0	-0.021	-0.052	37.115	0.053	0.053	0.000	0.000	0.000	0.000
15	A	52	ASP	-1	-0.956	-0.984	39.845	7.476	7.476	0.000	0.000	0.000	0.000
16	A	53	ASP	-1	-0.786	-0.860	36.156	8.388	8.388	0.000	0.000	0.000	0.000
17	A	54	VAL	0	-0.063	-0.028	35.456	0.048	0.048	0.000	0.000	0.000	0.000
18	A	55	VAL	0	-0.007	-0.002	38.057	-0.094	-0.094	0.000	0.000	0.000	0.000
19	A	56	ASN	0	0.049	0.049	41.625	0.033	0.033	0.000	0.000	0.000	0.000
20	A	57	VAL	0	0.000	-0.030	43.829	-0.178	-0.178	0.000	0.000	0.000	0.000
21	A	58	GLU	-1	-0.899	-0.956	45.166	6.492	6.492	0.000	0.000	0.000	0.000
22	A	59	MLY	1	0.785	0.906	41.412	-7.483	-7.483	0.000	0.000	0.000	0.000
23	A	60	VAL	0	-0.029	-0.011	48.376	-0.124	-0.124	0.000	0.000	0.000	0.000
24	A	61	PRO	0	-0.020	-0.022	50.951	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	62	SER	0	-0.022	-0.011	54.097	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	63	ILE	0	-0.013	0.009	48.829	-0.062	-0.062	0.000	0.000	0.000	0.000
27	A	64	ARG	1	0.906	0.961	52.477	-5.493	-5.493	0.000	0.000	0.000	0.000
28	A	65	GLU	-1	-0.819	-0.890	48.911	6.485	6.485	0.000	0.000	0.000	0.000
29	A	66	VAL	0	-0.032	-0.023	51.886	-0.121	-0.121	0.000	0.000	0.000	0.000
30	A	67	ASP	-1	-0.932	-0.970	52.665	5.713	5.713	0.000	0.000	0.000	0.000
31	A	68	GLY	0	-0.056	-0.033	48.895	0.089	0.089	0.000	0.000	0.000	0.000
32	A	69	ALA	0	-0.020	-0.007	47.499	0.176	0.176	0.000	0.000	0.000	0.000
33	A	70	TYR	0	0.071	0.040	44.031	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	71	VAL	0	-0.017	-0.017	49.180	0.014	0.014	0.000	0.000	0.000	0.000
35	A	72	MET	0	0.006	0.034	50.841	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	73	ILE	0	-0.039	-0.026	54.021	-0.083	-0.083	0.000	0.000	0.000	0.000
37	A	74	TYR	0	-0.015	-0.033	55.489	0.001	0.001	0.000	0.000	0.000	0.000
38	A	75	ASP	-1	-0.956	-0.986	60.596	5.013	5.013	0.000	0.000	0.000	0.000
39	A	76	GLY	0	0.055	0.030	64.065	0.000	0.000	0.000	0.000	0.000	0.000
40	A	77	GLU	-1	-0.993	-1.001	67.589	4.326	4.326	0.000	0.000	0.000	0.000
41	A	78	MET	0	-0.002	0.017	70.197	0.023	0.023	0.000	0.000	0.000	0.000
42	A	79	MLY	1	0.921	0.969	72.456	-4.122	-4.122	0.000	0.000	0.000	0.000
43	A	80	ILE	0	0.021	0.005	75.669	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	81	MLY	1	0.829	0.905	75.425	-4.237	-4.237	0.000	0.000	0.000	0.000
45	A	82	GLY	0	0.002	-0.002	80.527	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	83	MLY	1	0.848	0.931	84.091	-3.705	-3.705	0.000	0.000	0.000	0.000
47	A	84	SER	0	0.006	0.001	85.376	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	85	LEU	0	-0.018	-0.006	87.540	0.007	0.007	0.000	0.000	0.000	0.000
49	A	86	ARG	1	0.940	0.955	84.265	-3.731	-3.731	0.000	0.000	0.000	0.000
50	A	87	ALA	0	0.059	0.049	85.403	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	88	ALA	0	-0.027	-0.013	86.745	0.021	0.021	0.000	0.000	0.000	0.000
52	A	89	SER	0	0.002	0.004	81.158	0.005	0.005	0.000	0.000	0.000	0.000
53	A	90	ASP	-1	-0.845	-0.931	81.353	3.892	3.892	0.000	0.000	0.000	0.000
54	A	91	MLY	1	0.943	0.996	76.475	-4.154	-4.154	0.000	0.000	0.000	0.000
55	A	92	VAL	0	-0.061	-0.035	80.412	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	93	GLU	-1	-0.757	-0.853	73.892	4.332	4.332	0.000	0.000	0.000	0.000
57	A	94	ILE	0	-0.065	-0.043	77.174	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	95	ALA	0	-0.013	-0.016	74.632	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	96	SER	0	0.007	0.004	71.697	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	97	GLU	-1	-0.910	-0.953	67.289	4.620	4.620	0.000	0.000	0.000	0.000
61	A	98	ASP	-1	-0.865	-0.905	65.809	4.785	4.785	0.000	0.000	0.000	0.000
62	A	99	ILE	0	0.016	0.010	61.280	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	100	THR	0	-0.014	-0.023	59.348	0.038	0.038	0.000	0.000	0.000	0.000
64	A	101	THR	0	-0.018	-0.030	56.321	-0.033	-0.033	0.000	0.000	0.000	0.000
65	A	102	GLY	0	0.009	0.004	55.216	0.086	0.086	0.000	0.000	0.000	0.000
66	A	103	ASP	-1	-0.803	-0.882	52.780	5.893	5.893	0.000	0.000	0.000	0.000
67	A	104	ILE	0	0.001	0.006	50.351	0.124	0.124	0.000	0.000	0.000	0.000
68	A	105	ASP	-1	-0.829	-0.924	49.041	6.364	6.364	0.000	0.000	0.000	0.000
69	A	106	GLY	0	-0.026	-0.001	47.182	0.132	0.132	0.000	0.000	0.000	0.000
70	A	107	LEU	0	-0.034	-0.030	45.485	0.118	0.118	0.000	0.000	0.000	0.000
71	A	108	PHE	0	0.006	-0.008	40.351	0.154	0.154	0.000	0.000	0.000	0.000
72	A	109	ASP	-1	-0.894	-0.928	40.197	7.507	7.507	0.000	0.000	0.000	0.000
73	A	110	GLY	0	-0.048	-0.027	41.505	0.122	0.122	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.942	-0.969	43.267	6.788	6.788	0.000	0.000	0.000	0.000
75	A	112	PHE	0	-0.040	-0.029	42.891	0.154	0.154	0.000	0.000	0.000	0.000
76	A	113	VAL	0	-0.028	-0.001	44.607	-0.197	-0.197	0.000	0.000	0.000	0.000
77	A	114	LEU	0	0.020	0.008	45.986	0.092	0.092	0.000	0.000	0.000	0.000
78	A	115	ALA	0	0.032	0.016	47.391	-0.169	-0.169	0.000	0.000	0.000	0.000
79	A	116	LEU	0	-0.018	-0.001	47.854	0.104	0.104	0.000	0.000	0.000	0.000
80	A	117	THR	0	-0.012	-0.016	48.832	-0.108	-0.108	0.000	0.000	0.000	0.000
81	A	118	ASN	0	-0.024	-0.041	51.403	-0.175	-0.175	0.000	0.000	0.000	0.000
82	A	119	PRO	0	0.049	0.072	53.734	-0.061	-0.061	0.000	0.000	0.000	0.000
83	A	120	HIS	1	0.813	0.885	56.077	-5.495	-5.495	0.000	0.000	0.000	0.000
84	A	121	ILE	0	0.039	0.026	59.762	0.018	0.018	0.000	0.000	0.000	0.000
85	A	122	THR	0	-0.090	-0.031	62.980	-0.069	-0.069	0.000	0.000	0.000	0.000
86	A	123	LEU	0	0.040	0.007	65.720	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	124	MLY	1	0.915	0.965	67.425	-4.669	-4.669	0.000	0.000	0.000	0.000
88	A	125	SER	0	-0.026	-0.028	71.718	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	126	ASN	0	-0.075	-0.044	75.402	-0.037	-0.037	0.000	0.000	0.000	0.000
90	A	127	VAL	0	0.014	0.000	78.615	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	128	MLY	1	0.939	0.978	81.052	-3.851	-3.851	0.000	0.000	0.000	0.000
92	A	129	ASN	0	-0.045	-0.041	84.675	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	130	ALA	0	0.021	0.000	84.157	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	131	SER	0	0.022	-0.005	82.151	0.045	0.045	0.000	0.000	0.000	0.000
95	A	132	LEU	0	-0.055	-0.018	80.108	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	133	ASP	-1	-0.795	-0.879	78.564	4.038	4.038	0.000	0.000	0.000	0.000
97	A	134	CYS	0	-0.088	-0.061	75.255	-0.040	-0.040	0.000	0.000	0.000	0.000
98	A	135	SER	0	0.000	-0.037	72.392	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	136	LEU	0	-0.036	-0.014	67.122	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	137	SER	0	-0.035	-0.002	67.971	0.078	0.078	0.000	0.000	0.000	0.000
101	A	138	ILE	0	0.041	0.002	62.170	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	139	GLU	-1	-0.852	-0.942	62.979	4.954	4.954	0.000	0.000	0.000	0.000
103	A	140	ALA	0	0.018	0.020	57.889	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	141	GLU	-1	-0.866	-0.968	58.678	5.091	5.091	0.000	0.000	0.000	0.000
105	A	142	ASN	0	0.051	0.033	53.049	-0.032	-0.032	0.000	0.000	0.000	0.000
106	A	143	THR	0	-0.020	-0.010	53.880	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	144	SER	0	-0.026	-0.006	53.155	-0.031	-0.031	0.000	0.000	0.000	0.000
108	A	145	MLY	1	0.925	0.968	51.147	-6.099	-6.099	0.000	0.000	0.000	0.000
109	A	146	MLY	1	0.864	0.945	56.940	-4.999	-4.999	0.000	0.000	0.000	0.000
110	A	147	GLU	-1	-0.947	-0.963	56.507	5.610	5.610	0.000	0.000	0.000	0.000
111	A	148	ALA	0	0.041	0.014	60.265	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	149	THR	0	-0.027	-0.020	62.120	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	150	SER	0	0.030	0.009	64.227	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	151	SER	0	-0.024	0.001	66.430	0.063	0.063	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.844	-0.887	68.643	4.357	4.357	0.000	0.000	0.000	0.000
116	A	153	PHE	0	-0.027	-0.029	70.419	0.038	0.038	0.000	0.000	0.000	0.000
117	A	154	THR	0	-0.008	-0.018	73.767	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	155	LEU	0	-0.029	0.004	74.075	0.031	0.031	0.000	0.000	0.000	0.000
119	A	156	SER	0	-0.001	-0.016	77.499	-0.072	-0.072	0.000	0.000	0.000	0.000
120	A	157	THR	0	-0.005	-0.006	79.040	0.039	0.039	0.000	0.000	0.000	0.000
121	A	158	VAL	0	-0.026	-0.004	78.904	0.025	0.025	0.000	0.000	0.000	0.000
122	A	159	SER	0	-0.018	-0.006	75.081	0.031	0.031	0.000	0.000	0.000	0.000
123	A	160	PRO	0	0.009	0.034	75.391	0.016	0.016	0.000	0.000	0.000	0.000
124	A	161	ASN	0	-0.002	0.012	70.628	0.017	0.017	0.000	0.000	0.000	0.000
125	A	162	ILE	0	0.002	0.007	68.519	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	163	TRP	0	0.028	0.010	59.752	0.007	0.007	0.000	0.000	0.000	0.000
127	A	164	ILE	0	-0.003	-0.009	63.400	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	165	GLY	0	0.048	0.014	60.439	0.068	0.068	0.000	0.000	0.000	0.000
129	A	166	PRO	0	0.045	0.047	56.263	-0.104	-0.104	0.000	0.000	0.000	0.000
130	A	167	LEU	0	-0.020	-0.018	54.206	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	168	ASP	-1	-0.912	-0.961	58.915	4.862	4.862	0.000	0.000	0.000	0.000
132	A	169	PRO	0	-0.003	0.009	60.912	0.045	0.045	0.000	0.000	0.000	0.000
133	A	170	MLY	1	0.902	0.952	60.474	-5.117	-5.117	0.000	0.000	0.000	0.000
134	A	171	THR	0	0.014	-0.003	63.950	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	172	ASP	-1	-0.870	-0.939	66.625	4.452	4.452	0.000	0.000	0.000	0.000
136	A	173	ALA	0	-0.094	-0.038	68.542	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	174	PHE	0	0.013	-0.010	66.077	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	175	MLY	1	0.956	0.996	69.362	-4.462	-4.462	0.000	0.000	0.000	0.000
139	A	176	PHE	0	0.018	0.011	62.029	0.015	0.015	0.000	0.000	0.000	0.000
140	A	177	VAL	0	-0.057	-0.034	66.452	-0.069	-0.069	0.000	0.000	0.000	0.000
141	A	178	MLY	1	0.915	0.970	59.631	-5.142	-5.142	0.000	0.000	0.000	0.000
142	A	179	ASN	0	-0.027	-0.038	61.945	0.021	0.021	0.000	0.000	0.000	0.000
143	A	180	GLU	-1	-0.867	-0.957	58.420	5.387	5.387	0.000	0.000	0.000	0.000
144	A	181	MLY	1	0.866	0.964	57.794	-5.241	-5.241	0.000	0.000	0.000	0.000
145	A	182	LEU	0	-0.026	-0.010	58.320	0.037	0.037	0.000	0.000	0.000	0.000
146	A	183	PRO	0	0.024	-0.006	53.595	0.024	0.024	0.000	0.000	0.000	0.000
147	A	184	GLY	0	0.054	0.038	53.859	0.088	0.088	0.000	0.000	0.000	0.000
148	A	185	ILE	0	-0.045	-0.024	54.747	0.026	0.026	0.000	0.000	0.000	0.000
149	A	186	VAL	0	-0.006	-0.010	52.781	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	187	GLN	0	-0.010	0.006	49.953	0.045	0.045	0.000	0.000	0.000	0.000
151	A	188	ILE	0	-0.063	-0.030	50.234	0.115	0.115	0.000	0.000	0.000	0.000
152	A	189	VAL	0	0.046	0.040	48.573	0.018	0.018	0.000	0.000	0.000	0.000
153	A	190	PRO	0	-0.084	-0.027	51.985	-0.060	-0.060	0.000	0.000	0.000	0.000
154	A	191	GLN	0	0.025	-0.005	52.983	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	192	MLY	1	0.830	0.932	56.596	-5.037	-5.037	0.000	0.000	0.000	0.000
156	A	193	ILE	0	0.016	0.009	58.137	0.023	0.023	0.000	0.000	0.000	0.000
157	A	194	HIS	0	-0.069	-0.039	61.769	-0.111	-0.111	0.000	0.000	0.000	0.000
158	A	195	LEU	0	-0.008	-0.003	64.441	0.010	0.010	0.000	0.000	0.000	0.000
159	A	196	SER	0	-0.022	-0.028	67.606	-0.071	-0.071	0.000	0.000	0.000	0.000
160	A	197	LEU	0	0.006	0.009	70.966	0.013	0.013	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.021	-0.015	73.426	-0.071	-0.071	0.000	0.000	0.000	0.000
162	A	199	ALA	0	0.051	0.017	76.229	0.022	0.022	0.000	0.000	0.000	0.000
163	A	200	ASP	-1	-0.795	-0.907	79.175	3.807	3.807	0.000	0.000	0.000	0.000
164	A	201	SER	0	-0.025	-0.048	81.914	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	202	MLY	1	0.808	0.937	83.998	-3.844	-3.844	0.000	0.000	0.000	0.000
166	A	203	GLN	0	0.011	0.001	82.983	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	204	TRP	0	0.070	0.038	81.831	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	205	THR	0	-0.081	-0.051	85.184	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	206	ASN	0	-0.035	-0.022	88.629	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	207	ALA	0	-0.012	0.025	86.428	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	208	PRO	0	0.030	0.003	87.893	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	209	ALA	0	-0.011	-0.019	87.786	0.042	0.042	0.000	0.000	0.000	0.000
173	A	210	ASP	-1	-0.947	-0.972	86.389	3.697	3.697	0.000	0.000	0.000	0.000
174	A	211	ALA	0	-0.008	0.005	84.742	0.036	0.036	0.000	0.000	0.000	0.000
175	A	212	LEU	0	0.013	0.004	77.615	0.034	0.034	0.000	0.000	0.000	0.000
176	A	213	SER	0	-0.044	-0.022	79.546	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	214	GLU	-1	-0.854	-0.923	76.044	4.103	4.103	0.000	0.000	0.000	0.000
178	A	215	LEU	0	0.011	0.007	73.183	0.025	0.025	0.000	0.000	0.000	0.000
179	A	216	ARG	1	0.943	0.973	69.655	-4.350	-4.350	0.000	0.000	0.000	0.000
180	A	217	TYR	0	-0.030	-0.016	64.205	0.006	0.006	0.000	0.000	0.000	0.000
181	A	218	ALA	0	0.023	0.007	62.849	0.017	0.017	0.000	0.000	0.000	0.000
182	A	219	VAL	0	-0.017	0.003	58.659	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	220	GLU	-1	-0.890	-0.954	56.457	5.520	5.520	0.000	0.000	0.000	0.000
184	A	221	LEU	0	0.006	-0.016	53.408	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	222	PRO	0	0.000	-0.006	51.983	0.086	0.086	0.000	0.000	0.000	0.000
186	A	223	LEU	0	0.061	0.043	46.718	0.021	0.021	0.000	0.000	0.000	0.000
187	A	224	THR	0	-0.054	-0.029	46.812	0.107	0.107	0.000	0.000	0.000	0.000
188	A	225	PRO	0	0.032	0.013	43.082	-0.175	-0.175	0.000	0.000	0.000	0.000
189	A	226	ALA	0	-0.018	0.000	45.935	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	227	PRO	0	0.051	0.007	44.132	0.117	0.117	0.000	0.000	0.000	0.000
191	A	228	GLU	-1	-0.957	-0.986	43.821	6.509	6.509	0.000	0.000	0.000	0.000
192	A	229	PHE	0	-0.101	-0.030	41.118	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	230	SER	0	0.012	-0.004	41.101	0.198	0.198	0.000	0.000	0.000	0.000
194	A	231	ALA	0	0.037	0.021	39.936	-0.200	-0.200	0.000	0.000	0.000	0.000
195	A	232	VAL	0	0.022	0.019	35.080	0.187	0.187	0.000	0.000	0.000	0.000
196	A	233	SER	0	-0.030	-0.009	35.887	-0.113	-0.113	0.000	0.000	0.000	0.000
197	A	234	VAL	0	0.005	0.005	31.795	0.226	0.226	0.000	0.000	0.000	0.000
198	A	235	GLU	-1	-0.877	-0.942	29.679	9.660	9.660	0.000	0.000	0.000	0.000
199	A	236	ARG	1	0.728	0.855	28.588	-10.073	-10.073	0.000	0.000	0.000	0.000
200	A	237	ILE	0	-0.035	-0.021	23.959	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	238	GLU	-1	-0.909	-0.965	26.005	10.684	10.684	0.000	0.000	0.000	0.000
202	A	239	ASP	-1	-0.917	-0.970	24.379	11.678	11.678	0.000	0.000	0.000	0.000
203	A	240	ALA	0	-0.048	-0.009	20.989	0.367	0.367	0.000	0.000	0.000	0.000
204	A	241	PHE	0	-0.096	-0.075	16.705	1.232	1.232	0.000	0.000	0.000	0.000
205	A	242	ASP	-1	-0.815	-0.908	18.674	13.676	13.676	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.916	-0.964	18.930	13.295	13.295	0.000	0.000	0.000	0.000
207	A	244	ASP	-1	-0.938	-0.962	19.587	14.456	14.456	0.000	0.000	0.000	0.000
208	A	245	PHE	0	-0.131	-0.071	14.429	1.165	1.165	0.000	0.000	0.000	0.000
209	A	246	VAL	0	-0.013	0.009	14.322	2.091	2.091	0.000	0.000	0.000	0.000
210	A	247	ASP	-1	-0.890	-0.943	14.457	18.244	18.244	0.000	0.000	0.000	0.000
211	A	248	TYR	0	-0.065	-0.046	7.515	2.545	2.545	0.000	0.000	0.000	0.000
212	A	249	ILE	0	-0.020	-0.020	9.121	3.364	3.364	0.000	0.000	0.000	0.000
213	A	250	PHE	0	0.021	-0.010	9.971	2.646	2.646	0.000	0.000	0.000	0.000
214	A	251	SER	0	-0.038	-0.012	8.851	-0.582	-0.582	0.000	0.000	0.000	0.000
215	A	252	ASP	-1	-0.918	-0.989	7.527	37.907	37.907	0.000	0.000	0.000	0.000
216	A	253	GLY	0	0.020	0.025	7.000	2.171	2.171	0.000	0.000	0.000	0.000
217	A	254	SER	0	-0.045	-0.030	7.595	-4.737	-4.737	0.000	0.000	0.000	0.000
218	A	255	ALA	0	0.029	-0.001	8.328	2.916	2.916	0.000	0.000	0.000	0.000
219	A	256	ARG	1	0.977	1.013	9.759	-23.376	-23.376	0.000	0.000	0.000	0.000
220	A	257	ILE	0	0.040	0.025	13.535	0.883	0.883	0.000	0.000	0.000	0.000
221	A	258	TYR	0	-0.041	-0.029	12.834	0.187	0.187	0.000	0.000	0.000	0.000
222	A	259	GLY	0	-0.025	-0.031	17.700	0.331	0.331	0.000	0.000	0.000	0.000
223	A	260	GLU	-1	-0.919	-0.941	19.650	11.128	11.128	0.000	0.000	0.000	0.000
224	A	261	VAL	0	0.018	0.012	23.070	-0.027	-0.027	0.000	0.000	0.000	0.000
225	A	262	THR	0	-0.014	-0.013	26.429	-0.300	-0.300	0.000	0.000	0.000	0.000
226	A	263	ASN	0	0.061	0.016	29.588	-0.105	-0.105	0.000	0.000	0.000	0.000
227	A	264	GLU	-1	-0.933	-0.968	32.948	8.252	8.252	0.000	0.000	0.000	0.000
228	A	265	MET	0	-0.055	-0.005	35.491	-0.329	-0.329	0.000	0.000	0.000	0.000
229	A	266	PRO	0	-0.055	-0.014	37.724	0.131	0.131	0.000	0.000	0.000	0.000
230	A	267	PHE	0	0.013	-0.008	37.166	-0.197	-0.197	0.000	0.000	0.000	0.000
231	A	268	ASP	-1	-0.864	-0.931	35.113	8.594	8.594	0.000	0.000	0.000	0.000
232	A	269	MET	0	-0.020	-0.016	31.579	0.001	0.001	0.000	0.000	0.000	0.000
233	A	270	SER	0	-0.052	-0.026	30.564	0.254	0.254	0.000	0.000	0.000	0.000
234	A	271	ILE	0	-0.004	-0.015	26.400	-0.155	-0.155	0.000	0.000	0.000	0.000
235	A	272	GLU	-1	-0.847	-0.922	26.942	10.520	10.520	0.000	0.000	0.000	0.000
236	A	273	MET	0	-0.049	-0.008	21.151	0.095	0.095	0.000	0.000	0.000	0.000
237	A	274	VAL	0	0.023	0.001	24.822	0.209	0.209	0.000	0.000	0.000	0.000
238	A	275	ILE	0	-0.005	0.008	20.589	0.159	0.159	0.000	0.000	0.000	0.000
239	A	276	MET	0	-0.017	0.010	23.813	-0.177	-0.177	0.000	0.000	0.000	0.000
240	A	277	ASP	-1	-0.740	-0.873	25.001	11.566	11.566	0.000	0.000	0.000	0.000
241	A	278	GLU	-1	-0.951	-0.985	26.003	11.148	11.148	0.000	0.000	0.000	0.000
242	A	279	ASN	0	-0.116	-0.054	27.862	-0.614	-0.614	0.000	0.000	0.000	0.000
243	A	280	ASN	0	-0.029	-0.009	29.706	-0.164	-0.164	0.000	0.000	0.000	0.000
244	A	281	VAL	0	-0.025	-0.009	29.568	-0.423	-0.423	0.000	0.000	0.000	0.000
245	A	282	PRO	0	-0.009	-0.015	27.596	0.375	0.375	0.000	0.000	0.000	0.000
246	A	283	VAL	0	0.042	0.016	21.269	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	284	ASP	-1	-0.984	-0.990	24.472	11.795	11.795	0.000	0.000	0.000	0.000
248	A	285	ILE	0	-0.015	-0.016	18.206	0.592	0.592	0.000	0.000	0.000	0.000
249	A	286	GLN	0	-0.054	-0.021	22.556	-0.283	-0.283	0.000	0.000	0.000	0.000
250	A	287	PHE	0	0.012	-0.009	18.123	0.669	0.669	0.000	0.000	0.000	0.000
251	A	288	PRO	0	-0.071	-0.032	21.736	-0.531	-0.531	0.000	0.000	0.000	0.000
252	A	289	ALA	0	0.059	0.043	24.215	0.299	0.299	0.000	0.000	0.000	0.000
253	A	290	GLN	0	-0.033	-0.013	22.692	0.423	0.423	0.000	0.000	0.000	0.000
254	A	291	GLU	-1	-0.873	-0.918	26.092	9.497	9.497	0.000	0.000	0.000	0.000
255	A	292	VAL	0	0.007	-0.002	27.248	0.283	0.283	0.000	0.000	0.000	0.000
256	A	293	MLY	1	0.876	0.956	29.741	-9.181	-9.181	0.000	0.000	0.000	0.000
257	A	294	GLY	0	-0.022	-0.005	32.173	0.119	0.119	0.000	0.000	0.000	0.000
258	A	295	GLN	0	-0.031	-0.030	33.131	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	296	SER	0	0.024	0.013	27.894	-0.041	-0.041	0.000	0.000	0.000	0.000
260	A	297	GLY	0	-0.015	0.003	26.653	-0.212	-0.212	0.000	0.000	0.000	0.000
261	A	298	GLU	-1	-0.954	-0.967	19.909	14.016	14.016	0.000	0.000	0.000	0.000
262	A	299	VAL	0	0.001	0.011	21.608	-0.221	-0.221	0.000	0.000	0.000	0.000
263	A	300	ILE	0	-0.067	-0.066	16.505	0.905	0.905	0.000	0.000	0.000	0.000
264	A	301	PHE	0	0.038	0.023	18.187	-0.465	-0.465	0.000	0.000	0.000	0.000
265	A	302	GLU	-1	-0.935	-0.985	13.880	20.625	20.625	0.000	0.000	0.000	0.000
266	A	303	ILE	0	0.038	0.027	13.684	-0.713	-0.713	0.000	0.000	0.000	0.000
267	A	304	THR	0	0.045	0.016	13.154	1.780	1.780	0.000	0.000	0.000	0.000
268	A	305	MLY	1	0.901	0.950	10.534	-23.756	-23.756	0.000	0.000	0.000	0.000
269	A	306	GLU	-1	-0.977	-1.002	13.135	18.977	18.977	0.000	0.000	0.000	0.000
270	A	307	ASP	-1	-0.799	-0.899	16.483	15.061	15.061	0.000	0.000	0.000	0.000
271	A	308	MET	0	-0.080	-0.003	9.354	-0.924	-0.924	0.000	0.000	0.000	0.000
272	A	309	PRO	0	-0.025	-0.028	14.275	-0.165	-0.165	0.000	0.000	0.000	0.000
273	A	310	MLY	1	0.887	0.944	15.763	-15.117	-15.117	0.000	0.000	0.000	0.000
274	A	311	MET	0	0.007	0.015	15.671	-0.954	-0.954	0.000	0.000	0.000	0.000
275	A	312	MLY	1	0.866	0.945	14.489	-19.026	-19.026	0.000	0.000	0.000	0.000
276	A	313	ASP	-1	-0.866	-0.925	18.006	13.288	13.288	0.000	0.000	0.000	0.000
277	A	314	ALA	0	-0.075	-0.033	19.245	-0.688	-0.688	0.000	0.000	0.000	0.000
278	A	315	ARG	1	0.877	0.934	21.011	-13.421	-13.421	0.000	0.000	0.000	0.000
279	A	316	HIS	0	0.079	0.055	23.191	0.322	0.322	0.000	0.000	0.000	0.000
280	A	317	ILE	0	-0.055	-0.033	20.657	0.431	0.431	0.000	0.000	0.000	0.000
281	A	318	ASP	-1	-0.758	-0.860	24.982	9.968	9.968	0.000	0.000	0.000	0.000
282	A	319	LEU	0	-0.066	-0.036	24.670	0.384	0.384	0.000	0.000	0.000	0.000
283	A	320	ASN	0	0.007	-0.003	28.263	-0.451	-0.451	0.000	0.000	0.000	0.000
284	A	321	LEU	0	-0.017	-0.025	30.048	0.208	0.208	0.000	0.000	0.000	0.000
285	A	322	HIS	0	-0.015	-0.011	31.699	-0.591	-0.591	0.000	0.000	0.000	0.000
286	A	323	LEU	0	-0.024	-0.012	34.785	0.091	0.091	0.000	0.000	0.000	0.000
287	A	324	THR	0	-0.014	-0.018	37.190	-0.176	-0.176	0.000	0.000	0.000	0.000
288	A	325	GLY	0	0.016	0.017	39.393	0.075	0.075	0.000	0.000	0.000	0.000
289	A	326	ARG	1	0.827	0.912	35.728	-8.106	-8.106	0.000	0.000	0.000	0.000
290	A	327	ASP	-1	-0.932	-0.981	41.925	6.437	6.437	0.000	0.000	0.000	0.000
291	A	328	GLN	0	-0.033	-0.018	40.976	-0.221	-0.221	0.000	0.000	0.000	0.000
292	A	329	GLY	0	-0.016	0.001	45.150	-0.071	-0.071	0.000	0.000	0.000	0.000
293	A	330	GLU	-1	-0.921	-0.964	41.166	7.410	7.410	0.000	0.000	0.000	0.000
294	A	331	ALA	0	-0.023	-0.014	45.050	0.017	0.017	0.000	0.000	0.000	0.000
295	A	332	LEU	0	0.047	0.025	41.226	0.101	0.101	0.000	0.000	0.000	0.000
296	A	333	MLY	1	0.895	0.934	43.069	-6.854	-6.854	0.000	0.000	0.000	0.000
297	A	334	MLY	1	0.882	0.935	42.648	-6.368	-6.368	0.000	0.000	0.000	0.000
298	A	335	GLY	0	-0.050	-0.033	40.287	-0.044	-0.044	0.000	0.000	0.000	0.000
299	A	336	GLN	0	0.033	0.033	38.604	0.113	0.113	0.000	0.000	0.000	0.000
300	A	337	MLY	1	0.964	0.980	33.411	-8.605	-8.605	0.000	0.000	0.000	0.000
301	A	338	THR	0	-0.014	-0.008	30.485	-0.088	-0.088	0.000	0.000	0.000	0.000
302	A	339	THR	0	-0.087	-0.020	26.698	0.032	0.032	0.000	0.000	0.000	0.000
303	A	340	PHE	0	0.042	0.007	24.991	0.134	0.134	0.000	0.000	0.000	0.000
304	A	341	ASN	0	0.003	-0.005	22.198	0.076	0.076	0.000	0.000	0.000	0.000
305	A	342	LEU	0	0.000	0.001	19.452	0.508	0.508	0.000	0.000	0.000	0.000
306	A	343	MLY	1	0.871	0.950	14.048	-16.586	-16.586	0.000	0.000	0.000	0.000
307	A	344	LEU	0	0.069	0.041	12.106	-0.052	-0.052	0.000	0.000	0.000	0.000
308	A	345	MLY	1	0.850	0.938	6.954	-26.686	-26.686	0.000	0.000	0.000	0.000
309	A	346	MLY	1	0.898	0.969	5.232	-43.163	-43.163	0.000	0.000	0.000	0.000
310	A	347	GLU	-1	-0.893	-0.960	4.133	36.919	36.983	-0.001	-0.036	-0.027	0.000
311	A	348	GLY	0	-0.027	-0.004	2.325	-9.986	-7.040	3.021	-3.155	-2.812	0.034
312	A	349	GLY	0	0.018	0.004	3.406	-7.794	-8.561	-0.003	1.141	-0.371	0.003
313	A	350	ILE	0	-0.085	-0.033	3.442	0.066	0.890	0.019	-0.345	-0.498	0.002

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:38:GLU)