FMO DATABASE

FMODB ID: JLY89

Calculation Name: 3VGZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VGZ

Chain ID: A

ChEMBL ID:

UniProt ID: P76116

Base Structure: X-ray

Registration Date: 2023-06-22

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4848549.235801
FMO2-HF: Nuclear repulsion	4727118.910557
FMO2-HF: Total energy	-121430.325244
FMO2-MP2: Total energy	-121791.548183

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:33:GLU)

Summations of interaction energy for fragment #1(A:33: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.
-192.176	-197.203	29.446	-13.486	-10.931	0.148

Interaction energy analysis for fragmet #1(A:33:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.828 / q_NPA : -0.900

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	35	LEU	0	0.004	0.013	3.873	-1.438	0.385	-0.021	-0.871	-0.930	0.002
4	A	36	ARG	1	0.780	0.880	5.869	-22.168	-22.168	0.000	0.000	0.000	0.000
5	A	37	LYS	1	0.841	0.901	9.636	-24.528	-24.528	0.000	0.000	0.000	0.000
6	A	38	ALA	0	0.038	0.029	12.091	-0.693	-0.693	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.012	0.005	15.331	0.137	0.137	0.000	0.000	0.000	0.000
8	A	40	GLY	0	0.063	0.025	17.946	-0.795	-0.795	0.000	0.000	0.000	0.000
9	A	41	LYS	1	0.826	0.914	21.112	-10.896	-10.896	0.000	0.000	0.000	0.000
10	A	42	GLY	0	-0.011	-0.003	23.783	-0.125	-0.125	0.000	0.000	0.000	0.000
11	A	43	ALA	0	0.037	0.020	19.168	-0.224	-0.224	0.000	0.000	0.000	0.000
12	A	44	TYR	0	-0.045	-0.024	21.300	-0.405	-0.405	0.000	0.000	0.000	0.000
13	A	45	GLU	-1	-0.761	-0.806	19.823	14.030	14.030	0.000	0.000	0.000	0.000
14	A	46	MET	0	-0.037	-0.023	14.763	0.491	0.491	0.000	0.000	0.000	0.000
15	A	47	ALA	0	0.013	0.024	18.333	-0.521	-0.521	0.000	0.000	0.000	0.000
16	A	48	TYR	0	0.045	0.006	12.051	0.596	0.596	0.000	0.000	0.000	0.000
17	A	49	SER	0	-0.007	-0.023	16.724	-0.808	-0.808	0.000	0.000	0.000	0.000
18	A	50	GLN	0	0.048	0.018	15.470	0.562	0.562	0.000	0.000	0.000	0.000
19	A	51	GLN	0	-0.021	-0.003	16.954	0.120	0.120	0.000	0.000	0.000	0.000
20	A	52	GLU	-1	-0.758	-0.860	19.354	13.577	13.577	0.000	0.000	0.000	0.000
21	A	53	ASN	0	-0.043	-0.019	12.740	0.974	0.974	0.000	0.000	0.000	0.000
22	A	54	ALA	0	-0.016	-0.001	15.054	0.717	0.717	0.000	0.000	0.000	0.000
23	A	55	LEU	0	-0.004	0.007	11.976	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	56	TRP	0	0.019	-0.004	15.219	-0.469	-0.469	0.000	0.000	0.000	0.000
25	A	57	LEU	0	-0.023	-0.013	17.082	0.485	0.485	0.000	0.000	0.000	0.000
26	A	58	ALA	0	0.020	0.027	19.362	-0.603	-0.603	0.000	0.000	0.000	0.000
27	A	59	THR	0	-0.031	-0.039	21.283	0.315	0.315	0.000	0.000	0.000	0.000
28	A	60	SER	0	0.010	-0.006	23.915	-0.404	-0.404	0.000	0.000	0.000	0.000
29	A	61	GLN	0	0.036	0.012	24.202	-0.500	-0.500	0.000	0.000	0.000	0.000
30	A	62	SER	0	-0.080	-0.062	27.077	-0.160	-0.160	0.000	0.000	0.000	0.000
31	A	63	ARG	1	0.941	0.955	29.577	-9.423	-9.423	0.000	0.000	0.000	0.000
32	A	64	LYS	1	0.875	0.930	31.876	-9.870	-9.870	0.000	0.000	0.000	0.000
33	A	65	LEU	0	0.034	0.020	31.419	-0.279	-0.279	0.000	0.000	0.000	0.000
34	A	66	ASP	-1	-0.766	-0.881	29.936	10.181	10.181	0.000	0.000	0.000	0.000
35	A	67	LYS	1	0.792	0.879	32.974	-8.866	-8.866	0.000	0.000	0.000	0.000
36	A	68	GLY	0	0.108	0.070	33.036	0.015	0.015	0.000	0.000	0.000	0.000
37	A	69	GLY	0	-0.067	-0.042	28.791	0.061	0.061	0.000	0.000	0.000	0.000
38	A	70	VAL	0	-0.026	-0.003	24.310	-0.209	-0.209	0.000	0.000	0.000	0.000
39	A	71	VAL	0	0.015	0.032	22.777	0.314	0.314	0.000	0.000	0.000	0.000
40	A	72	TYR	0	0.006	-0.013	19.410	-0.505	-0.505	0.000	0.000	0.000	0.000
41	A	73	ARG	1	0.856	0.927	18.248	-15.433	-15.433	0.000	0.000	0.000	0.000
42	A	74	LEU	0	-0.019	-0.024	13.891	-0.161	-0.161	0.000	0.000	0.000	0.000
43	A	75	ASP	-1	-0.762	-0.871	10.596	28.159	28.159	0.000	0.000	0.000	0.000
44	A	76	PRO	0	-0.041	-0.014	10.101	1.756	1.756	0.000	0.000	0.000	0.000
45	A	77	VAL	0	-0.004	0.008	5.383	4.561	4.561	0.000	0.000	0.000	0.000
46	A	78	THR	0	0.009	-0.042	6.533	4.919	4.919	0.000	0.000	0.000	0.000
47	A	79	LEU	0	-0.037	-0.018	9.175	-1.682	-1.682	0.000	0.000	0.000	0.000
48	A	80	GLU	-1	-0.798	-0.858	11.567	21.592	21.592	0.000	0.000	0.000	0.000
49	A	81	VAL	0	-0.019	-0.013	14.516	-0.159	-0.159	0.000	0.000	0.000	0.000
50	A	82	THR	0	-0.007	-0.007	16.732	-0.599	-0.599	0.000	0.000	0.000	0.000
51	A	83	GLN	0	-0.030	-0.024	19.316	-0.409	-0.409	0.000	0.000	0.000	0.000
52	A	84	ALA	0	-0.001	-0.002	21.637	0.542	0.542	0.000	0.000	0.000	0.000
53	A	85	ILE	0	0.005	0.026	24.290	-0.556	-0.556	0.000	0.000	0.000	0.000
54	A	86	HIS	0	0.022	0.007	26.746	-0.030	-0.030	0.000	0.000	0.000	0.000
55	A	87	ASN	0	0.005	0.004	28.511	-0.452	-0.452	0.000	0.000	0.000	0.000
56	A	88	ASP	-1	-0.785	-0.869	31.440	9.090	9.090	0.000	0.000	0.000	0.000
57	A	89	LEU	0	-0.051	-0.013	33.566	-0.200	-0.200	0.000	0.000	0.000	0.000
58	A	90	LYS	1	0.802	0.903	30.102	-9.780	-9.780	0.000	0.000	0.000	0.000
59	A	91	PRO	0	-0.004	0.026	26.139	-0.236	-0.236	0.000	0.000	0.000	0.000
60	A	92	PHE	0	-0.076	-0.050	25.893	0.146	0.146	0.000	0.000	0.000	0.000
61	A	93	GLY	0	0.079	0.035	24.622	0.573	0.573	0.000	0.000	0.000	0.000
62	A	94	ALA	0	-0.027	-0.037	22.350	-0.267	-0.267	0.000	0.000	0.000	0.000
63	A	95	THR	0	0.002	0.006	23.513	0.142	0.142	0.000	0.000	0.000	0.000
64	A	96	ILE	0	-0.003	-0.008	21.033	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	97	ASN	0	0.006	0.026	24.371	0.039	0.039	0.000	0.000	0.000	0.000
66	A	98	ASN	0	-0.053	-0.054	22.150	0.678	0.678	0.000	0.000	0.000	0.000
67	A	99	THR	0	-0.020	-0.012	24.987	0.198	0.198	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.008	-0.006	28.437	-0.084	-0.084	0.000	0.000	0.000	0.000
69	A	101	GLN	0	0.009	0.036	22.648	0.444	0.444	0.000	0.000	0.000	0.000
70	A	102	THR	0	-0.024	-0.007	26.038	-0.111	-0.111	0.000	0.000	0.000	0.000
71	A	103	LEU	0	-0.007	-0.001	22.024	0.130	0.130	0.000	0.000	0.000	0.000
72	A	104	TRP	0	0.001	-0.005	25.649	-0.730	-0.730	0.000	0.000	0.000	0.000
73	A	105	PHE	0	0.016	-0.005	22.842	0.429	0.429	0.000	0.000	0.000	0.000
74	A	106	GLY	0	0.026	0.023	27.978	-0.491	-0.491	0.000	0.000	0.000	0.000
75	A	107	ASN	0	-0.014	-0.022	29.563	0.178	0.178	0.000	0.000	0.000	0.000
76	A	108	THR	0	-0.023	-0.034	30.567	-0.245	-0.245	0.000	0.000	0.000	0.000
77	A	109	VAL	0	-0.048	-0.026	32.649	-0.171	-0.171	0.000	0.000	0.000	0.000
78	A	110	ASN	0	-0.074	-0.059	34.848	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	111	SER	0	0.036	0.027	36.903	-0.165	-0.165	0.000	0.000	0.000	0.000
80	A	112	ALA	0	0.014	0.016	35.907	-0.186	-0.186	0.000	0.000	0.000	0.000
81	A	113	VAL	0	0.009	0.006	31.433	0.300	0.300	0.000	0.000	0.000	0.000
82	A	114	THR	0	-0.035	-0.026	30.599	-0.395	-0.395	0.000	0.000	0.000	0.000
83	A	115	ALA	0	0.026	0.022	30.149	0.336	0.336	0.000	0.000	0.000	0.000
84	A	116	ILE	0	-0.044	-0.034	26.678	-0.206	-0.206	0.000	0.000	0.000	0.000
85	A	117	ASP	-1	-0.762	-0.850	27.247	11.412	11.412	0.000	0.000	0.000	0.000
86	A	118	ALA	0	0.010	0.001	22.642	0.226	0.226	0.000	0.000	0.000	0.000
87	A	119	LYS	1	0.855	0.916	23.461	-12.313	-12.313	0.000	0.000	0.000	0.000
88	A	120	THR	0	-0.011	-0.024	25.279	0.031	0.031	0.000	0.000	0.000	0.000
89	A	121	GLY	0	0.010	0.015	26.173	0.013	0.013	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.881	-0.926	26.769	9.478	9.478	0.000	0.000	0.000	0.000
91	A	123	VAL	0	-0.008	-0.025	30.244	0.149	0.149	0.000	0.000	0.000	0.000
92	A	124	LYS	1	0.804	0.888	31.455	-10.235	-10.235	0.000	0.000	0.000	0.000
93	A	125	GLY	0	0.021	0.012	33.882	-0.348	-0.348	0.000	0.000	0.000	0.000
94	A	126	ARG	1	0.765	0.847	32.704	-9.063	-9.063	0.000	0.000	0.000	0.000
95	A	127	LEU	0	-0.001	0.014	36.362	-0.253	-0.253	0.000	0.000	0.000	0.000
96	A	128	VAL	0	0.003	-0.002	37.553	0.224	0.224	0.000	0.000	0.000	0.000
97	A	129	LEU	0	-0.020	-0.011	35.622	-0.072	-0.072	0.000	0.000	0.000	0.000
98	A	130	ASP	-1	-0.751	-0.851	40.230	7.247	7.247	0.000	0.000	0.000	0.000
99	A	131	ASP	-1	-0.895	-0.950	42.148	7.052	7.052	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.815	0.892	44.167	-7.176	-7.176	0.000	0.000	0.000	0.000
101	A	133	LYS	1	0.907	0.955	45.349	-6.127	-6.127	0.000	0.000	0.000	0.000
102	A	134	ARG	1	0.952	0.970	40.581	-7.795	-7.795	0.000	0.000	0.000	0.000
103	A	135	THR	0	-0.002	0.002	45.227	0.041	0.041	0.000	0.000	0.000	0.000
104	A	136	GLU	-1	-0.928	-0.967	46.920	6.480	6.480	0.000	0.000	0.000	0.000
105	A	137	GLU	-1	-0.896	-0.953	47.704	6.125	6.125	0.000	0.000	0.000	0.000
106	A	138	VAL	0	-0.065	-0.031	47.308	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.964	0.987	37.371	-7.991	-7.991	0.000	0.000	0.000	0.000
108	A	140	PRO	0	-0.014	0.000	41.510	0.016	0.016	0.000	0.000	0.000	0.000
109	A	141	LEU	0	0.009	0.013	39.419	0.175	0.175	0.000	0.000	0.000	0.000
110	A	142	GLN	0	-0.074	-0.044	34.900	0.196	0.196	0.000	0.000	0.000	0.000
111	A	143	PRO	0	0.004	0.032	32.119	0.038	0.038	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.788	0.893	26.656	-11.129	-11.129	0.000	0.000	0.000	0.000
113	A	145	GLH	0	-0.008	-0.023	24.886	0.363	0.363	0.000	0.000	0.000	0.000
114	A	146	LEU	0	0.002	-0.003	27.235	-0.501	-0.501	0.000	0.000	0.000	0.000
115	A	147	VAL	0	-0.001	0.002	26.596	0.509	0.509	0.000	0.000	0.000	0.000
116	A	148	ALA	0	0.034	0.020	27.165	-0.526	-0.526	0.000	0.000	0.000	0.000
117	A	149	ASP	-1	-0.779	-0.850	28.590	10.007	10.007	0.000	0.000	0.000	0.000
118	A	150	ASP	-1	-0.772	-0.887	26.086	11.918	11.918	0.000	0.000	0.000	0.000
119	A	151	ALA	0	-0.009	0.008	29.708	-0.145	-0.145	0.000	0.000	0.000	0.000
120	A	152	THR	0	-0.078	-0.059	32.913	-0.354	-0.354	0.000	0.000	0.000	0.000
121	A	153	ASN	0	-0.022	0.000	32.854	0.040	0.040	0.000	0.000	0.000	0.000
122	A	154	THR	0	0.007	0.016	33.632	-0.365	-0.365	0.000	0.000	0.000	0.000
123	A	155	VAL	0	-0.019	-0.010	30.345	0.392	0.392	0.000	0.000	0.000	0.000
124	A	156	TYR	0	0.025	0.018	31.907	-0.467	-0.467	0.000	0.000	0.000	0.000
125	A	157	ILE	0	0.009	-0.008	31.550	0.406	0.406	0.000	0.000	0.000	0.000
126	A	158	SER	0	0.002	0.008	31.200	-0.313	-0.313	0.000	0.000	0.000	0.000
127	A	159	GLY	0	0.067	0.009	33.870	0.169	0.169	0.000	0.000	0.000	0.000
128	A	160	ILE	0	-0.062	-0.033	33.143	-0.237	-0.237	0.000	0.000	0.000	0.000
129	A	161	GLY	0	0.048	-0.010	36.849	-0.096	-0.096	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.846	0.909	39.777	-6.966	-6.966	0.000	0.000	0.000	0.000
131	A	163	GLU	-1	-0.829	-0.902	42.362	6.917	6.917	0.000	0.000	0.000	0.000
132	A	164	SER	0	-0.042	-0.013	37.749	0.103	0.103	0.000	0.000	0.000	0.000
133	A	165	VAL	0	-0.009	0.007	38.987	-0.189	-0.189	0.000	0.000	0.000	0.000
134	A	166	ILE	0	-0.006	-0.005	35.300	0.297	0.297	0.000	0.000	0.000	0.000
135	A	167	TRP	0	-0.028	0.015	35.829	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	168	VAL	0	0.003	0.006	36.365	0.309	0.309	0.000	0.000	0.000	0.000
137	A	169	VAL	0	-0.005	-0.009	35.273	-0.277	-0.277	0.000	0.000	0.000	0.000
138	A	170	ASP	-1	-0.798	-0.909	36.189	8.444	8.444	0.000	0.000	0.000	0.000
139	A	171	GLY	0	0.020	-0.003	33.841	0.038	0.038	0.000	0.000	0.000	0.000
140	A	172	GLY	0	-0.007	-0.011	34.263	0.203	0.203	0.000	0.000	0.000	0.000
141	A	173	ASN	0	-0.052	-0.026	36.926	-0.106	-0.106	0.000	0.000	0.000	0.000
142	A	174	ILE	0	0.001	0.022	35.214	-0.153	-0.153	0.000	0.000	0.000	0.000
143	A	175	LYS	1	0.870	0.927	37.880	-8.001	-8.001	0.000	0.000	0.000	0.000
144	A	176	LEU	0	-0.001	-0.001	39.750	0.202	0.202	0.000	0.000	0.000	0.000
145	A	177	LYS	1	0.894	0.950	38.255	-8.451	-8.451	0.000	0.000	0.000	0.000
146	A	178	THR	0	0.022	0.001	41.485	-0.216	-0.216	0.000	0.000	0.000	0.000
147	A	179	ALA	0	0.008	0.001	41.207	0.243	0.243	0.000	0.000	0.000	0.000
148	A	180	ILE	0	0.010	0.020	38.529	-0.195	-0.195	0.000	0.000	0.000	0.000
149	A	181	GLN	0	0.029	-0.004	41.199	0.231	0.231	0.000	0.000	0.000	0.000
150	A	182	ASN	0	0.017	0.010	43.192	0.036	0.036	0.000	0.000	0.000	0.000
151	A	183	THR	0	0.062	0.033	37.637	-0.101	-0.101	0.000	0.000	0.000	0.000
152	A	184	GLY	0	0.043	0.032	38.530	0.160	0.160	0.000	0.000	0.000	0.000
153	A	185	LYS	1	0.851	0.914	38.404	-7.754	-7.754	0.000	0.000	0.000	0.000
154	A	186	MET	0	-0.045	-0.037	34.856	0.132	0.132	0.000	0.000	0.000	0.000
155	A	187	SER	0	0.001	0.002	34.324	0.184	0.184	0.000	0.000	0.000	0.000
156	A	188	THR	0	-0.061	-0.052	29.643	-0.016	-0.016	0.000	0.000	0.000	0.000
157	A	189	GLY	0	0.031	0.041	28.529	0.273	0.273	0.000	0.000	0.000	0.000
158	A	190	LEU	0	-0.024	-0.020	28.303	-0.391	-0.391	0.000	0.000	0.000	0.000
159	A	191	ALA	0	-0.005	-0.004	27.088	0.494	0.494	0.000	0.000	0.000	0.000
160	A	192	LEU	0	-0.017	-0.013	28.354	-0.475	-0.475	0.000	0.000	0.000	0.000
161	A	193	ASP	-1	-0.854	-0.917	28.641	10.691	10.691	0.000	0.000	0.000	0.000
162	A	194	SER	0	-0.026	-0.047	30.223	-0.432	-0.432	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.958	-0.971	31.065	9.903	9.903	0.000	0.000	0.000	0.000
164	A	196	GLY	0	0.017	-0.002	33.054	-0.325	-0.325	0.000	0.000	0.000	0.000
165	A	197	LYS	1	0.859	0.935	34.589	-9.221	-9.221	0.000	0.000	0.000	0.000
166	A	198	ARG	1	0.835	0.919	34.390	-8.502	-8.502	0.000	0.000	0.000	0.000
167	A	199	LEU	0	0.020	0.016	32.466	0.381	0.381	0.000	0.000	0.000	0.000
168	A	200	TYR	0	-0.020	-0.028	31.038	-0.235	-0.235	0.000	0.000	0.000	0.000
169	A	201	THR	0	0.014	-0.002	31.754	0.350	0.350	0.000	0.000	0.000	0.000
170	A	202	THR	0	-0.025	-0.019	29.991	-0.129	-0.129	0.000	0.000	0.000	0.000
171	A	203	ASN	0	-0.001	0.003	32.570	0.099	0.099	0.000	0.000	0.000	0.000
172	A	204	ALA	0	0.011	0.005	34.081	0.101	0.101	0.000	0.000	0.000	0.000
173	A	205	ASP	-1	-0.837	-0.897	35.710	7.466	7.466	0.000	0.000	0.000	0.000
174	A	206	GLY	0	0.063	0.035	35.341	-0.188	-0.188	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.844	-0.911	36.252	7.652	7.652	0.000	0.000	0.000	0.000
176	A	208	LEU	0	0.018	0.014	31.555	0.292	0.292	0.000	0.000	0.000	0.000
177	A	209	ILE	0	-0.069	-0.035	34.624	-0.266	-0.266	0.000	0.000	0.000	0.000
178	A	210	THR	0	0.008	0.010	35.494	0.365	0.365	0.000	0.000	0.000	0.000
179	A	211	ILE	0	-0.009	-0.009	36.966	-0.278	-0.278	0.000	0.000	0.000	0.000
180	A	212	ASP	-1	-0.792	-0.880	37.745	8.105	8.105	0.000	0.000	0.000	0.000
181	A	213	THR	0	-0.021	-0.024	35.359	-0.101	-0.101	0.000	0.000	0.000	0.000
182	A	214	ALA	0	-0.028	-0.003	38.798	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	215	ASP	-1	-0.861	-0.949	41.904	7.121	7.121	0.000	0.000	0.000	0.000
184	A	216	ASN	0	-0.044	-0.029	39.936	0.105	0.105	0.000	0.000	0.000	0.000
185	A	217	LYS	1	0.969	1.007	41.859	-6.786	-6.786	0.000	0.000	0.000	0.000
186	A	218	ILE	0	-0.017	-0.025	40.664	0.165	0.165	0.000	0.000	0.000	0.000
187	A	219	LEU	0	-0.035	-0.012	40.132	-0.205	-0.205	0.000	0.000	0.000	0.000
188	A	220	SER	0	-0.017	-0.016	39.434	-0.098	-0.098	0.000	0.000	0.000	0.000
189	A	221	ARG	1	0.853	0.905	39.516	-7.282	-7.282	0.000	0.000	0.000	0.000
190	A	222	LYS	1	0.890	0.958	36.472	-8.311	-8.311	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.860	0.908	36.997	-7.344	-7.344	0.000	0.000	0.000	0.000
192	A	224	LEU	0	-0.010	0.009	31.261	-0.061	-0.061	0.000	0.000	0.000	0.000
193	A	225	LEU	0	-0.036	-0.029	32.080	0.012	0.012	0.000	0.000	0.000	0.000
194	A	226	ASP	-1	-0.909	-0.957	36.358	7.107	7.107	0.000	0.000	0.000	0.000
195	A	227	ASP	-1	-0.783	-0.868	36.193	8.107	8.107	0.000	0.000	0.000	0.000
196	A	228	GLY	0	0.034	0.030	39.721	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	229	LYS	1	0.808	0.896	36.906	-7.536	-7.536	0.000	0.000	0.000	0.000
198	A	230	GLU	-1	-0.857	-0.921	36.619	8.056	8.056	0.000	0.000	0.000	0.000
199	A	231	HIS	1	0.811	0.875	32.589	-8.543	-8.543	0.000	0.000	0.000	0.000
200	A	232	PHE	0	-0.045	-0.034	32.114	-0.190	-0.190	0.000	0.000	0.000	0.000
201	A	233	PHE	0	0.052	0.027	29.413	0.306	0.306	0.000	0.000	0.000	0.000
202	A	234	ILE	0	-0.017	0.011	26.551	-0.032	-0.032	0.000	0.000	0.000	0.000
203	A	235	ASN	0	0.010	-0.022	23.874	-0.210	-0.210	0.000	0.000	0.000	0.000
204	A	236	ILE	0	0.037	0.024	25.627	-0.089	-0.089	0.000	0.000	0.000	0.000
205	A	237	SER	0	0.003	0.019	21.552	0.419	0.419	0.000	0.000	0.000	0.000
206	A	238	LEU	0	0.020	-0.003	23.561	-0.394	-0.394	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.751	-0.862	23.188	13.494	13.494	0.000	0.000	0.000	0.000
208	A	240	THR	0	0.052	0.022	24.697	-0.216	-0.216	0.000	0.000	0.000	0.000
209	A	241	ALA	0	0.020	0.018	25.290	-0.394	-0.394	0.000	0.000	0.000	0.000
210	A	242	ARG	1	0.833	0.902	21.773	-13.365	-13.365	0.000	0.000	0.000	0.000
211	A	243	GLN	0	-0.006	-0.001	28.125	-0.428	-0.428	0.000	0.000	0.000	0.000
212	A	244	ARG	1	0.774	0.880	22.201	-12.704	-12.704	0.000	0.000	0.000	0.000
213	A	245	ALA	0	0.007	0.004	26.058	0.257	0.257	0.000	0.000	0.000	0.000
214	A	246	PHE	0	-0.019	-0.010	21.825	-0.053	-0.053	0.000	0.000	0.000	0.000
215	A	247	ILE	0	0.016	-0.003	24.256	0.136	0.136	0.000	0.000	0.000	0.000
216	A	248	THR	0	-0.026	-0.011	22.154	-0.121	-0.121	0.000	0.000	0.000	0.000
217	A	249	ASP	-1	-0.726	-0.866	25.250	9.243	9.243	0.000	0.000	0.000	0.000
218	A	250	SER	0	-0.053	-0.032	27.538	0.029	0.029	0.000	0.000	0.000	0.000
219	A	251	LYS	1	0.776	0.884	28.545	-8.706	-8.706	0.000	0.000	0.000	0.000
220	A	252	ALA	0	0.014	0.006	28.967	-0.252	-0.252	0.000	0.000	0.000	0.000
221	A	253	ALA	0	-0.001	0.021	25.365	0.319	0.319	0.000	0.000	0.000	0.000
222	A	254	GLU	-1	-0.836	-0.923	25.357	9.788	9.788	0.000	0.000	0.000	0.000
223	A	255	VAL	0	-0.032	0.005	21.013	-0.136	-0.136	0.000	0.000	0.000	0.000
224	A	256	LEU	0	0.007	0.004	24.334	-0.154	-0.154	0.000	0.000	0.000	0.000
225	A	257	VAL	0	-0.001	-0.005	23.955	0.441	0.441	0.000	0.000	0.000	0.000
226	A	258	VAL	0	-0.039	-0.018	26.650	-0.397	-0.397	0.000	0.000	0.000	0.000
227	A	259	ASP	-1	-0.725	-0.822	29.343	9.369	9.369	0.000	0.000	0.000	0.000
228	A	260	THR	0	0.017	-0.008	29.874	-0.263	-0.263	0.000	0.000	0.000	0.000
229	A	261	ARG	1	0.849	0.904	32.631	-9.318	-9.318	0.000	0.000	0.000	0.000
230	A	262	ASN	0	-0.048	-0.037	35.678	-0.178	-0.178	0.000	0.000	0.000	0.000
231	A	263	GLY	0	0.025	0.025	34.559	-0.175	-0.175	0.000	0.000	0.000	0.000
232	A	264	ASN	0	-0.022	-0.015	35.129	-0.108	-0.108	0.000	0.000	0.000	0.000
233	A	265	ILE	0	-0.016	-0.012	30.452	0.280	0.280	0.000	0.000	0.000	0.000
234	A	266	LEU	0	-0.015	-0.003	28.516	-0.110	-0.110	0.000	0.000	0.000	0.000
235	A	267	ALA	0	-0.012	-0.010	25.953	0.063	0.063	0.000	0.000	0.000	0.000
236	A	268	LYS	1	0.801	0.886	27.387	-9.413	-9.413	0.000	0.000	0.000	0.000
237	A	269	VAL	0	0.002	0.005	20.934	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	270	ALA	0	0.006	0.012	23.628	0.135	0.135	0.000	0.000	0.000	0.000
239	A	271	ALA	0	0.000	-0.013	19.755	0.569	0.569	0.000	0.000	0.000	0.000
240	A	272	PRO	0	0.022	0.024	19.693	-0.377	-0.377	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.843	-0.931	21.884	11.666	11.666	0.000	0.000	0.000	0.000
242	A	274	SER	0	-0.044	-0.019	21.000	0.698	0.698	0.000	0.000	0.000	0.000
243	A	275	LEU	0	-0.058	-0.032	21.205	-0.549	-0.549	0.000	0.000	0.000	0.000
244	A	276	ALA	0	0.000	0.026	19.112	-0.425	-0.425	0.000	0.000	0.000	0.000
245	A	277	VAL	0	0.010	-0.013	19.053	0.291	0.291	0.000	0.000	0.000	0.000
246	A	278	LEU	0	-0.014	0.001	15.581	-0.285	-0.285	0.000	0.000	0.000	0.000
247	A	279	PHE	0	-0.003	0.004	16.864	0.782	0.782	0.000	0.000	0.000	0.000
248	A	280	ASN	0	0.009	-0.012	12.744	-0.524	-0.524	0.000	0.000	0.000	0.000
249	A	281	PRO	0	0.034	-0.004	16.766	0.037	0.037	0.000	0.000	0.000	0.000
250	A	282	ALA	0	-0.012	0.007	15.159	-0.472	-0.472	0.000	0.000	0.000	0.000
251	A	283	ARG	1	0.804	0.864	10.306	-23.614	-23.614	0.000	0.000	0.000	0.000
252	A	284	ASN	0	-0.037	-0.003	15.233	-0.868	-0.868	0.000	0.000	0.000	0.000
253	A	285	GLU	-1	-0.772	-0.818	11.809	22.193	22.193	0.000	0.000	0.000	0.000
254	A	286	ALA	0	-0.001	-0.003	15.999	-0.238	-0.238	0.000	0.000	0.000	0.000
255	A	287	TYR	0	-0.004	-0.020	11.536	0.557	0.557	0.000	0.000	0.000	0.000
256	A	288	VAL	0	0.037	0.006	15.007	-0.833	-0.833	0.000	0.000	0.000	0.000
257	A	289	THR	0	-0.004	0.004	15.755	0.552	0.552	0.000	0.000	0.000	0.000
258	A	290	HIS	0	0.035	0.040	16.316	-0.272	-0.272	0.000	0.000	0.000	0.000
259	A	291	ARG	1	0.971	0.978	19.172	-11.918	-11.918	0.000	0.000	0.000	0.000
260	A	292	GLN	0	-0.026	-0.023	20.774	0.237	0.237	0.000	0.000	0.000	0.000
261	A	293	ALA	0	0.077	0.035	19.529	0.011	0.011	0.000	0.000	0.000	0.000
262	A	294	GLY	0	0.008	0.016	17.712	0.349	0.349	0.000	0.000	0.000	0.000
263	A	295	LYS	1	0.855	0.926	14.017	-15.749	-15.749	0.000	0.000	0.000	0.000
264	A	296	VAL	0	0.025	0.011	11.714	-0.839	-0.839	0.000	0.000	0.000	0.000
265	A	297	SER	0	-0.006	-0.011	12.139	1.096	1.096	0.000	0.000	0.000	0.000
266	A	298	VAL	0	-0.013	-0.003	9.932	0.093	0.093	0.000	0.000	0.000	0.000
267	A	299	ILE	0	0.018	0.010	13.335	-0.512	-0.512	0.000	0.000	0.000	0.000
268	A	300	ASP	-1	-0.748	-0.842	16.423	14.938	14.938	0.000	0.000	0.000	0.000
269	A	301	ALA	0	-0.010	-0.005	17.319	-0.827	-0.827	0.000	0.000	0.000	0.000
270	A	302	LYS	1	0.917	0.961	19.907	-13.578	-13.578	0.000	0.000	0.000	0.000
271	A	303	SER	0	-0.073	-0.068	20.175	-0.619	-0.619	0.000	0.000	0.000	0.000
272	A	304	TYR	0	0.022	0.021	21.759	-0.138	-0.138	0.000	0.000	0.000	0.000
273	A	305	LYS	1	0.984	0.987	19.270	-13.364	-13.364	0.000	0.000	0.000	0.000
274	A	306	VAL	0	0.009	0.004	15.388	0.621	0.621	0.000	0.000	0.000	0.000
275	A	307	VAL	0	-0.038	-0.018	13.109	-0.413	-0.413	0.000	0.000	0.000	0.000
276	A	308	LYS	1	0.938	0.974	6.029	-26.927	-26.927	0.000	0.000	0.000	0.000
277	A	309	THR	0	0.008	-0.002	11.193	-0.829	-0.829	0.000	0.000	0.000	0.000
278	A	310	PHE	0	0.003	-0.003	4.773	1.005	1.043	-0.001	-0.004	-0.033	0.000
279	A	311	ASP	-1	-0.867	-0.937	9.541	17.134	17.134	0.000	0.000	0.000	0.000
280	A	312	THR	0	0.003	-0.011	10.619	1.596	1.596	0.000	0.000	0.000	0.000
281	A	313	PRO	0	0.047	0.053	12.924	-1.055	-1.055	0.000	0.000	0.000	0.000
282	A	314	THR	0	-0.005	-0.012	15.534	0.708	0.708	0.000	0.000	0.000	0.000
283	A	315	HIS	0	-0.032	-0.037	18.867	-0.748	-0.748	0.000	0.000	0.000	0.000
284	A	316	PRO	0	-0.018	0.037	15.345	-0.054	-0.054	0.000	0.000	0.000	0.000
285	A	317	ASN	0	-0.041	-0.025	17.392	-0.832	-0.832	0.000	0.000	0.000	0.000
286	A	318	SER	0	0.015	-0.006	18.382	-0.712	-0.712	0.000	0.000	0.000	0.000
287	A	319	LEU	0	-0.017	-0.010	13.902	0.955	0.955	0.000	0.000	0.000	0.000
288	A	320	ALA	0	0.020	0.015	14.577	-1.107	-1.107	0.000	0.000	0.000	0.000
289	A	321	LEU	0	0.006	-0.007	11.819	1.502	1.502	0.000	0.000	0.000	0.000
290	A	322	SER	0	0.000	-0.016	10.254	-0.477	-0.477	0.000	0.000	0.000	0.000
291	A	323	ALA	0	0.011	-0.003	12.194	-0.584	-0.584	0.000	0.000	0.000	0.000
292	A	324	ASP	-1	-0.815	-0.868	11.102	27.901	27.901	0.000	0.000	0.000	0.000
293	A	325	GLY	0	0.003	0.004	13.136	0.000	0.000	0.000	0.000	0.000	0.000
294	A	326	LYS	1	0.874	0.922	8.386	-27.114	-27.114	0.000	0.000	0.000	0.000
295	A	327	THR	0	-0.013	0.003	5.694	7.712	7.712	0.000	0.000	0.000	0.000
296	A	328	LEU	0	-0.020	0.008	7.895	-4.375	-4.375	0.000	0.000	0.000	0.000
297	A	329	TYR	0	-0.015	-0.038	8.594	2.735	2.735	0.000	0.000	0.000	0.000
298	A	330	VAL	0	0.001	-0.004	10.984	-2.266	-2.266	0.000	0.000	0.000	0.000
299	A	331	SER	0	0.036	0.014	13.145	0.648	0.648	0.000	0.000	0.000	0.000
300	A	332	VAL	0	-0.041	-0.035	13.569	-0.698	-0.698	0.000	0.000	0.000	0.000
301	A	333	LYS	1	0.785	0.896	16.522	-13.604	-13.604	0.000	0.000	0.000	0.000
302	A	334	GLN	0	0.005	-0.012	17.579	-0.055	-0.055	0.000	0.000	0.000	0.000
303	A	335	LYS	1	0.954	0.976	21.537	-12.319	-12.319	0.000	0.000	0.000	0.000
304	A	336	SER	0	0.008	0.006	24.511	-0.304	-0.304	0.000	0.000	0.000	0.000
305	A	337	THR	0	0.030	-0.013	27.353	-0.035	-0.035	0.000	0.000	0.000	0.000
306	A	338	LYS	1	0.929	0.948	30.931	-8.261	-8.261	0.000	0.000	0.000	0.000
307	A	339	GLN	0	0.022	0.031	33.867	-0.031	-0.031	0.000	0.000	0.000	0.000
308	A	340	GLN	0	-0.011	0.002	29.727	0.060	0.060	0.000	0.000	0.000	0.000
309	A	341	GLU	-1	-0.780	-0.840	28.573	10.511	10.511	0.000	0.000	0.000	0.000
310	A	342	ALA	0	0.039	0.017	24.553	-0.128	-0.128	0.000	0.000	0.000	0.000
311	A	343	THR	0	-0.008	-0.004	26.705	0.036	0.036	0.000	0.000	0.000	0.000
312	A	344	GLN	0	0.049	0.026	20.663	-0.146	-0.146	0.000	0.000	0.000	0.000
313	A	345	PRO	0	-0.020	-0.001	19.806	-0.301	-0.301	0.000	0.000	0.000	0.000
314	A	346	ASP	-1	-0.790	-0.879	19.090	14.081	14.081	0.000	0.000	0.000	0.000
315	A	347	ASP	-1	-0.793	-0.906	13.630	19.270	19.270	0.000	0.000	0.000	0.000
316	A	348	VAL	0	-0.026	-0.009	11.376	-0.771	-0.771	0.000	0.000	0.000	0.000
317	A	349	ILE	0	-0.023	-0.019	8.046	0.779	0.779	0.000	0.000	0.000	0.000
318	A	350	ARG	1	0.862	0.928	1.718	-122.402	-131.726	26.768	-10.354	-7.090	0.131
319	A	351	ILE	0	-0.027	-0.023	4.721	2.179	2.281	-0.001	-0.039	-0.061	0.000
320	A	352	ALA	0	0.016	0.024	2.137	-5.548	-3.503	2.701	-2.141	-2.605	0.015
321	A	353	LEU	0	-0.090	-0.042	3.977	-6.730	-6.441	0.000	-0.077	-0.212	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:33:GLU)