FMO DATABASE

FMODB ID: 8571Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4844530.805425
FMO2-HF: Nuclear repulsion	4723102.709898
FMO2-HF: Total energy	-121428.095528
FMO2-MP2: Total energy	-121789.465052

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.
-142.615	-135.459	4.734	-5.613	-6.275	0.045

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 : -0.918 / q_NPA : -0.968

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	0.021	0.031	3.843	-2.591	-0.741	-0.026	-0.870	-0.953	0.003
4	A	36	ARG	1	0.825	0.904	5.945	-22.603	-22.603	0.000	0.000	0.000	0.000
5	A	37	LYS	1	0.919	0.960	9.670	-23.192	-23.192	0.000	0.000	0.000	0.000
6	A	38	ALA	0	0.047	0.031	12.180	-0.625	-0.625	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.046	-0.019	15.354	0.109	0.109	0.000	0.000	0.000	0.000
8	A	40	GLY	0	0.064	0.013	17.873	-0.777	-0.777	0.000	0.000	0.000	0.000
9	A	41	LYS	1	0.924	0.975	20.966	-10.961	-10.961	0.000	0.000	0.000	0.000
10	A	42	GLY	0	-0.013	0.002	23.598	-0.222	-0.222	0.000	0.000	0.000	0.000
11	A	43	ALA	0	0.023	0.017	19.048	-0.230	-0.230	0.000	0.000	0.000	0.000
12	A	44	TYR	0	-0.081	-0.050	21.168	-0.411	-0.411	0.000	0.000	0.000	0.000
13	A	45	GLU	-1	-0.760	-0.836	19.880	13.901	13.901	0.000	0.000	0.000	0.000
14	A	46	MET	0	-0.026	-0.017	14.689	0.381	0.381	0.000	0.000	0.000	0.000
15	A	47	ALA	0	0.018	0.032	18.782	-0.306	-0.306	0.000	0.000	0.000	0.000
16	A	48	TYR	0	0.046	0.006	11.618	0.389	0.389	0.000	0.000	0.000	0.000
17	A	49	SER	0	0.000	-0.005	17.202	-0.625	-0.625	0.000	0.000	0.000	0.000
18	A	50	GLN	0	0.038	0.000	15.851	0.718	0.718	0.000	0.000	0.000	0.000
19	A	51	GLN	0	-0.036	-0.008	17.361	0.214	0.214	0.000	0.000	0.000	0.000
20	A	52	GLU	-1	-0.820	-0.922	19.893	13.645	13.645	0.000	0.000	0.000	0.000
21	A	53	ASN	0	-0.041	-0.012	13.635	1.452	1.452	0.000	0.000	0.000	0.000
22	A	54	ALA	0	-0.018	-0.014	15.334	0.521	0.521	0.000	0.000	0.000	0.000
23	A	55	LEU	0	-0.004	0.011	12.436	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	56	TRP	0	0.025	0.002	15.736	-0.172	-0.172	0.000	0.000	0.000	0.000
25	A	57	LEU	0	-0.030	-0.021	17.152	0.329	0.329	0.000	0.000	0.000	0.000
26	A	58	ALA	0	0.019	0.021	19.523	-0.557	-0.557	0.000	0.000	0.000	0.000
27	A	59	THR	0	-0.019	-0.028	21.350	0.214	0.214	0.000	0.000	0.000	0.000
28	A	60	SER	0	0.004	-0.015	23.957	-0.357	-0.357	0.000	0.000	0.000	0.000
29	A	61	GLN	0	-0.032	-0.021	24.543	-0.738	-0.738	0.000	0.000	0.000	0.000
30	A	62	SER	0	-0.071	-0.067	27.177	-0.133	-0.133	0.000	0.000	0.000	0.000
31	A	63	ARG	1	0.937	0.961	29.511	-9.411	-9.411	0.000	0.000	0.000	0.000
32	A	64	LYS	1	0.887	0.925	31.997	-9.600	-9.600	0.000	0.000	0.000	0.000
33	A	65	LEU	0	-0.050	-0.010	30.855	-0.258	-0.258	0.000	0.000	0.000	0.000
34	A	66	ASP	-1	-0.779	-0.874	30.407	10.035	10.035	0.000	0.000	0.000	0.000
35	A	67	LYS	1	0.899	0.945	33.150	-8.297	-8.297	0.000	0.000	0.000	0.000
36	A	68	GLY	0	0.080	0.043	33.001	0.029	0.029	0.000	0.000	0.000	0.000
37	A	69	GLY	0	-0.048	-0.043	28.799	0.122	0.122	0.000	0.000	0.000	0.000
38	A	70	VAL	0	-0.011	0.009	24.300	-0.239	-0.239	0.000	0.000	0.000	0.000
39	A	71	VAL	0	0.011	0.035	22.920	0.365	0.365	0.000	0.000	0.000	0.000
40	A	72	TYR	0	0.012	-0.005	19.718	-0.317	-0.317	0.000	0.000	0.000	0.000
41	A	73	ARG	1	0.907	0.966	18.566	-14.812	-14.812	0.000	0.000	0.000	0.000
42	A	74	LEU	0	-0.047	-0.041	14.266	-0.124	-0.124	0.000	0.000	0.000	0.000
43	A	75	ASP	-1	-0.791	-0.882	11.217	25.820	25.820	0.000	0.000	0.000	0.000
44	A	76	PRO	0	-0.011	-0.003	10.582	1.778	1.778	0.000	0.000	0.000	0.000
45	A	77	VAL	0	-0.001	0.011	5.860	4.469	4.469	0.000	0.000	0.000	0.000
46	A	78	THR	0	0.047	0.015	7.088	3.384	3.384	0.000	0.000	0.000	0.000
47	A	79	LEU	0	-0.033	-0.027	9.031	-0.964	-0.964	0.000	0.000	0.000	0.000
48	A	80	GLU	-1	-0.974	-0.979	11.761	18.624	18.624	0.000	0.000	0.000	0.000
49	A	81	VAL	0	0.003	-0.003	14.738	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	82	THR	0	-0.012	-0.009	16.814	-0.586	-0.586	0.000	0.000	0.000	0.000
51	A	83	GLN	0	0.005	-0.007	19.570	-0.488	-0.488	0.000	0.000	0.000	0.000
52	A	84	ALA	0	-0.010	0.008	21.964	0.502	0.502	0.000	0.000	0.000	0.000
53	A	85	ILE	0	0.002	0.013	24.457	-0.479	-0.479	0.000	0.000	0.000	0.000
54	A	86	HIS	0	0.037	0.015	27.002	0.027	0.027	0.000	0.000	0.000	0.000
55	A	87	ASN	0	-0.023	-0.018	28.507	-0.363	-0.363	0.000	0.000	0.000	0.000
56	A	88	ASP	-1	-0.835	-0.918	31.570	8.705	8.705	0.000	0.000	0.000	0.000
57	A	89	LEU	0	-0.090	-0.044	33.729	-0.144	-0.144	0.000	0.000	0.000	0.000
58	A	90	LYS	1	0.806	0.907	29.939	-9.695	-9.695	0.000	0.000	0.000	0.000
59	A	91	PRO	0	-0.020	0.023	26.196	-0.257	-0.257	0.000	0.000	0.000	0.000
60	A	92	PHE	0	-0.054	-0.042	26.027	0.139	0.139	0.000	0.000	0.000	0.000
61	A	93	GLY	0	0.067	0.031	24.725	0.552	0.552	0.000	0.000	0.000	0.000
62	A	94	ALA	0	-0.013	-0.029	22.522	-0.259	-0.259	0.000	0.000	0.000	0.000
63	A	95	THR	0	0.014	0.018	23.451	0.233	0.233	0.000	0.000	0.000	0.000
64	A	96	ILE	0	-0.016	-0.011	21.242	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	97	ASN	0	0.018	0.050	24.478	0.200	0.200	0.000	0.000	0.000	0.000
66	A	98	ASN	0	-0.035	-0.051	22.267	0.646	0.646	0.000	0.000	0.000	0.000
67	A	99	THR	0	0.039	0.021	25.076	0.249	0.249	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.018	-0.016	28.316	-0.120	-0.120	0.000	0.000	0.000	0.000
69	A	101	GLN	0	0.007	0.026	22.589	0.367	0.367	0.000	0.000	0.000	0.000
70	A	102	THR	0	-0.033	-0.005	26.272	-0.243	-0.243	0.000	0.000	0.000	0.000
71	A	103	LEU	0	-0.007	0.000	22.261	0.194	0.194	0.000	0.000	0.000	0.000
72	A	104	TRP	0	0.026	0.010	26.136	-0.679	-0.679	0.000	0.000	0.000	0.000
73	A	105	PHE	0	0.025	-0.007	23.336	0.372	0.372	0.000	0.000	0.000	0.000
74	A	106	GLY	0	0.034	0.021	28.306	-0.481	-0.481	0.000	0.000	0.000	0.000
75	A	107	ASN	0	-0.002	-0.010	29.793	0.094	0.094	0.000	0.000	0.000	0.000
76	A	108	THR	0	-0.003	-0.011	30.755	-0.210	-0.210	0.000	0.000	0.000	0.000
77	A	109	VAL	0	-0.047	-0.021	32.869	-0.215	-0.215	0.000	0.000	0.000	0.000
78	A	110	ASN	0	-0.098	-0.068	35.231	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	111	SER	0	0.009	0.014	36.805	-0.149	-0.149	0.000	0.000	0.000	0.000
80	A	112	ALA	0	0.012	0.015	35.839	-0.220	-0.220	0.000	0.000	0.000	0.000
81	A	113	VAL	0	0.020	0.022	31.851	0.285	0.285	0.000	0.000	0.000	0.000
82	A	114	THR	0	-0.037	-0.032	30.916	-0.364	-0.364	0.000	0.000	0.000	0.000
83	A	115	ALA	0	0.045	0.038	30.567	0.342	0.342	0.000	0.000	0.000	0.000
84	A	116	ILE	0	-0.036	-0.025	26.934	-0.240	-0.240	0.000	0.000	0.000	0.000
85	A	117	ASP	-1	-0.836	-0.900	27.881	11.141	11.141	0.000	0.000	0.000	0.000
86	A	118	ALA	0	-0.010	-0.006	23.195	0.208	0.208	0.000	0.000	0.000	0.000
87	A	119	LYS	1	0.959	0.985	24.134	-11.327	-11.327	0.000	0.000	0.000	0.000
88	A	120	THR	0	-0.034	-0.035	25.699	0.149	0.149	0.000	0.000	0.000	0.000
89	A	121	GLY	0	0.004	0.008	26.393	0.036	0.036	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.962	-0.977	27.015	9.357	9.357	0.000	0.000	0.000	0.000
91	A	123	VAL	0	-0.025	-0.022	30.725	0.087	0.087	0.000	0.000	0.000	0.000
92	A	124	LYS	1	0.929	0.960	31.956	-9.594	-9.594	0.000	0.000	0.000	0.000
93	A	125	GLY	0	0.033	0.016	34.359	-0.336	-0.336	0.000	0.000	0.000	0.000
94	A	126	ARG	1	0.840	0.910	32.620	-9.006	-9.006	0.000	0.000	0.000	0.000
95	A	127	LEU	0	0.015	0.026	36.792	-0.250	-0.250	0.000	0.000	0.000	0.000
96	A	128	VAL	0	-0.019	-0.018	38.049	0.203	0.203	0.000	0.000	0.000	0.000
97	A	129	LEU	0	-0.025	-0.022	35.985	-0.092	-0.092	0.000	0.000	0.000	0.000
98	A	130	ASP	-1	-0.760	-0.868	40.399	7.178	7.178	0.000	0.000	0.000	0.000
99	A	131	ASP	-1	-0.927	-0.961	42.414	6.980	6.980	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.841	0.910	44.615	-7.124	-7.124	0.000	0.000	0.000	0.000
101	A	133	LYS	1	0.970	0.979	45.146	-6.238	-6.238	0.000	0.000	0.000	0.000
102	A	134	ARG	1	0.937	0.946	40.847	-7.680	-7.680	0.000	0.000	0.000	0.000
103	A	135	THR	0	-0.027	-0.004	45.011	0.068	0.068	0.000	0.000	0.000	0.000
104	A	136	GLU	-1	-0.927	-0.968	46.871	6.425	6.425	0.000	0.000	0.000	0.000
105	A	137	GLU	-1	-0.920	-0.954	47.707	6.019	6.019	0.000	0.000	0.000	0.000
106	A	138	VAL	0	-0.089	-0.023	46.936	0.017	0.017	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.969	0.972	38.173	-7.789	-7.789	0.000	0.000	0.000	0.000
108	A	140	PRO	0	-0.056	-0.018	41.519	0.046	0.046	0.000	0.000	0.000	0.000
109	A	141	LEU	0	0.011	0.018	39.390	0.168	0.168	0.000	0.000	0.000	0.000
110	A	142	GLN	0	0.051	0.016	35.152	0.206	0.206	0.000	0.000	0.000	0.000
111	A	143	PRO	0	-0.028	0.020	32.582	0.077	0.077	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.857	0.934	27.165	-10.779	-10.779	0.000	0.000	0.000	0.000
113	A	145	GLH	0	-0.048	-0.060	25.013	0.216	0.216	0.000	0.000	0.000	0.000
114	A	146	LEU	0	-0.010	-0.005	27.629	-0.484	-0.484	0.000	0.000	0.000	0.000
115	A	147	VAL	0	-0.005	0.005	26.980	0.492	0.492	0.000	0.000	0.000	0.000
116	A	148	ALA	0	0.015	0.004	27.645	-0.483	-0.483	0.000	0.000	0.000	0.000
117	A	149	ASP	-1	-0.813	-0.901	28.615	10.092	10.092	0.000	0.000	0.000	0.000
118	A	150	ASP	-1	-0.820	-0.932	26.657	11.641	11.641	0.000	0.000	0.000	0.000
119	A	151	ALA	0	-0.035	-0.006	30.253	-0.202	-0.202	0.000	0.000	0.000	0.000
120	A	152	THR	0	-0.052	-0.028	33.252	-0.304	-0.304	0.000	0.000	0.000	0.000
121	A	153	ASN	0	0.001	0.012	33.045	0.027	0.027	0.000	0.000	0.000	0.000
122	A	154	THR	0	-0.010	0.007	33.718	-0.383	-0.383	0.000	0.000	0.000	0.000
123	A	155	VAL	0	-0.024	-0.009	30.828	0.344	0.344	0.000	0.000	0.000	0.000
124	A	156	TYR	0	0.032	0.013	32.217	-0.446	-0.446	0.000	0.000	0.000	0.000
125	A	157	ILE	0	0.000	-0.012	31.890	0.372	0.372	0.000	0.000	0.000	0.000
126	A	158	SER	0	0.016	0.024	31.273	-0.313	-0.313	0.000	0.000	0.000	0.000
127	A	159	GLY	0	0.057	0.012	33.979	0.158	0.158	0.000	0.000	0.000	0.000
128	A	160	ILE	0	-0.049	-0.031	32.756	-0.181	-0.181	0.000	0.000	0.000	0.000
129	A	161	GLY	0	0.052	-0.005	36.552	-0.080	-0.080	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.918	0.958	39.466	-7.050	-7.050	0.000	0.000	0.000	0.000
131	A	163	GLU	-1	-0.928	-0.968	41.921	6.747	6.747	0.000	0.000	0.000	0.000
132	A	164	SER	0	-0.040	-0.015	37.649	0.087	0.087	0.000	0.000	0.000	0.000
133	A	165	VAL	0	0.016	0.018	38.783	-0.194	-0.194	0.000	0.000	0.000	0.000
134	A	166	ILE	0	0.008	0.009	35.489	0.285	0.285	0.000	0.000	0.000	0.000
135	A	167	TRP	0	-0.010	0.007	36.336	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	168	VAL	0	0.004	0.007	36.676	0.290	0.290	0.000	0.000	0.000	0.000
137	A	169	VAL	0	-0.002	-0.018	35.684	-0.272	-0.272	0.000	0.000	0.000	0.000
138	A	170	ASP	-1	-0.844	-0.913	36.505	8.343	8.343	0.000	0.000	0.000	0.000
139	A	171	GLY	0	0.004	-0.017	34.315	0.012	0.012	0.000	0.000	0.000	0.000
140	A	172	GLY	0	-0.022	-0.013	35.123	0.143	0.143	0.000	0.000	0.000	0.000
141	A	173	ASN	0	-0.011	-0.019	37.422	0.035	0.035	0.000	0.000	0.000	0.000
142	A	174	ILE	0	-0.014	0.004	35.545	-0.093	-0.093	0.000	0.000	0.000	0.000
143	A	175	LYS	1	0.935	0.981	37.927	-7.444	-7.444	0.000	0.000	0.000	0.000
144	A	176	LEU	0	-0.001	-0.006	40.262	0.160	0.160	0.000	0.000	0.000	0.000
145	A	177	LYS	1	0.917	0.976	39.505	-8.198	-8.198	0.000	0.000	0.000	0.000
146	A	178	THR	0	0.018	-0.008	41.911	-0.222	-0.222	0.000	0.000	0.000	0.000
147	A	179	ALA	0	0.004	0.005	41.634	0.249	0.249	0.000	0.000	0.000	0.000
148	A	180	ILE	0	0.005	0.016	38.715	-0.179	-0.179	0.000	0.000	0.000	0.000
149	A	181	GLN	0	0.021	-0.009	41.407	0.189	0.189	0.000	0.000	0.000	0.000
150	A	182	ASN	0	0.014	0.013	43.263	0.042	0.042	0.000	0.000	0.000	0.000
151	A	183	THR	0	0.084	0.039	37.755	-0.098	-0.098	0.000	0.000	0.000	0.000
152	A	184	GLY	0	0.067	0.044	38.442	0.165	0.165	0.000	0.000	0.000	0.000
153	A	185	LYS	1	0.946	0.982	38.108	-7.746	-7.746	0.000	0.000	0.000	0.000
154	A	186	MET	0	-0.069	-0.043	34.369	0.136	0.136	0.000	0.000	0.000	0.000
155	A	187	SER	0	0.014	0.006	34.085	0.165	0.165	0.000	0.000	0.000	0.000
156	A	188	THR	0	-0.057	-0.060	29.422	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	189	GLY	0	0.034	0.040	28.377	0.263	0.263	0.000	0.000	0.000	0.000
158	A	190	LEU	0	-0.028	-0.003	28.102	-0.437	-0.437	0.000	0.000	0.000	0.000
159	A	191	ALA	0	0.006	0.012	27.031	0.485	0.485	0.000	0.000	0.000	0.000
160	A	192	LEU	0	-0.006	-0.008	28.069	-0.449	-0.449	0.000	0.000	0.000	0.000
161	A	193	ASP	-1	-0.874	-0.930	28.493	10.577	10.577	0.000	0.000	0.000	0.000
162	A	194	SER	0	-0.060	-0.059	30.173	-0.373	-0.373	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.936	-0.965	31.444	9.760	9.760	0.000	0.000	0.000	0.000
164	A	196	GLY	0	0.009	0.015	33.100	-0.320	-0.320	0.000	0.000	0.000	0.000
165	A	197	LYS	1	0.911	0.956	34.848	-8.719	-8.719	0.000	0.000	0.000	0.000
166	A	198	ARG	1	0.895	0.958	34.203	-8.553	-8.553	0.000	0.000	0.000	0.000
167	A	199	LEU	0	0.011	0.015	32.195	0.357	0.357	0.000	0.000	0.000	0.000
168	A	200	TYR	0	0.004	-0.007	30.845	-0.331	-0.331	0.000	0.000	0.000	0.000
169	A	201	THR	0	-0.010	-0.025	31.632	0.182	0.182	0.000	0.000	0.000	0.000
170	A	202	THR	0	-0.003	-0.004	29.977	-0.088	-0.088	0.000	0.000	0.000	0.000
171	A	203	ASN	0	0.002	-0.004	32.503	0.133	0.133	0.000	0.000	0.000	0.000
172	A	204	ALA	0	-0.050	-0.038	34.042	0.090	0.090	0.000	0.000	0.000	0.000
173	A	205	ASP	-1	-0.898	-0.936	35.443	7.512	7.512	0.000	0.000	0.000	0.000
174	A	206	GLY	0	0.023	0.010	34.829	-0.176	-0.176	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.920	-0.971	35.898	7.608	7.608	0.000	0.000	0.000	0.000
176	A	208	LEU	0	0.019	0.016	31.771	0.271	0.271	0.000	0.000	0.000	0.000
177	A	209	ILE	0	-0.057	-0.034	34.735	-0.272	-0.272	0.000	0.000	0.000	0.000
178	A	210	THR	0	0.008	0.009	35.376	0.372	0.372	0.000	0.000	0.000	0.000
179	A	211	ILE	0	-0.028	-0.025	36.706	-0.289	-0.289	0.000	0.000	0.000	0.000
180	A	212	ASP	-1	-0.832	-0.907	37.692	8.020	8.020	0.000	0.000	0.000	0.000
181	A	213	THR	0	-0.019	-0.029	35.540	-0.153	-0.153	0.000	0.000	0.000	0.000
182	A	214	ALA	0	-0.044	-0.010	38.960	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	215	ASP	-1	-0.875	-0.950	41.851	7.118	7.118	0.000	0.000	0.000	0.000
184	A	216	ASN	0	-0.059	-0.028	40.548	0.122	0.122	0.000	0.000	0.000	0.000
185	A	217	LYS	1	1.000	1.009	42.198	-6.765	-6.765	0.000	0.000	0.000	0.000
186	A	218	ILE	0	-0.036	-0.022	40.662	0.161	0.161	0.000	0.000	0.000	0.000
187	A	219	LEU	0	-0.025	-0.011	40.039	-0.195	-0.195	0.000	0.000	0.000	0.000
188	A	220	SER	0	-0.019	-0.017	39.923	-0.093	-0.093	0.000	0.000	0.000	0.000
189	A	221	ARG	1	0.860	0.927	39.467	-7.201	-7.201	0.000	0.000	0.000	0.000
190	A	222	LYS	1	0.967	0.989	37.124	-7.969	-7.969	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.926	0.970	37.146	-7.323	-7.323	0.000	0.000	0.000	0.000
192	A	224	LEU	0	-0.015	-0.014	31.527	-0.075	-0.075	0.000	0.000	0.000	0.000
193	A	225	LEU	0	-0.046	-0.023	31.913	0.039	0.039	0.000	0.000	0.000	0.000
194	A	226	ASP	-1	-0.948	-0.978	36.291	7.061	7.061	0.000	0.000	0.000	0.000
195	A	227	ASP	-1	-0.774	-0.870	35.758	8.150	8.150	0.000	0.000	0.000	0.000
196	A	228	GLY	0	-0.002	-0.001	39.292	-0.061	-0.061	0.000	0.000	0.000	0.000
197	A	229	LYS	1	0.883	0.956	36.364	-7.639	-7.639	0.000	0.000	0.000	0.000
198	A	230	GLU	-1	-0.971	-0.981	36.695	7.812	7.812	0.000	0.000	0.000	0.000
199	A	231	HIS	1	0.833	0.888	32.292	-8.565	-8.565	0.000	0.000	0.000	0.000
200	A	232	PHE	0	-0.030	-0.027	31.641	-0.197	-0.197	0.000	0.000	0.000	0.000
201	A	233	PHE	0	0.034	0.019	29.293	0.284	0.284	0.000	0.000	0.000	0.000
202	A	234	ILE	0	-0.057	-0.008	26.185	-0.107	-0.107	0.000	0.000	0.000	0.000
203	A	235	ASN	0	0.004	-0.010	23.757	-0.194	-0.194	0.000	0.000	0.000	0.000
204	A	236	ILE	0	0.040	0.019	25.437	-0.100	-0.100	0.000	0.000	0.000	0.000
205	A	237	SER	0	0.000	0.021	21.450	0.381	0.381	0.000	0.000	0.000	0.000
206	A	238	LEU	0	0.009	-0.009	23.579	-0.191	-0.191	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.736	-0.844	23.100	13.400	13.400	0.000	0.000	0.000	0.000
208	A	240	THR	0	0.036	-0.012	24.450	-0.220	-0.220	0.000	0.000	0.000	0.000
209	A	241	ALA	0	0.008	0.024	25.459	-0.373	-0.373	0.000	0.000	0.000	0.000
210	A	242	ARG	1	0.861	0.924	22.330	-13.300	-13.300	0.000	0.000	0.000	0.000
211	A	243	GLN	0	0.004	0.012	28.257	-0.394	-0.394	0.000	0.000	0.000	0.000
212	A	244	ARG	1	0.775	0.861	22.135	-12.777	-12.777	0.000	0.000	0.000	0.000
213	A	245	ALA	0	-0.004	0.001	26.143	0.294	0.294	0.000	0.000	0.000	0.000
214	A	246	PHE	0	-0.023	-0.003	21.575	-0.102	-0.102	0.000	0.000	0.000	0.000
215	A	247	ILE	0	0.018	-0.007	24.205	0.111	0.111	0.000	0.000	0.000	0.000
216	A	248	THR	0	-0.037	-0.019	21.961	-0.135	-0.135	0.000	0.000	0.000	0.000
217	A	249	ASP	-1	-0.705	-0.868	24.998	9.251	9.251	0.000	0.000	0.000	0.000
218	A	250	SER	0	-0.062	-0.034	26.770	0.093	0.093	0.000	0.000	0.000	0.000
219	A	251	LYS	1	0.831	0.920	27.962	-8.750	-8.750	0.000	0.000	0.000	0.000
220	A	252	ALA	0	0.015	0.013	29.071	-0.211	-0.211	0.000	0.000	0.000	0.000
221	A	253	ALA	0	-0.021	0.004	24.977	0.272	0.272	0.000	0.000	0.000	0.000
222	A	254	GLU	-1	-0.898	-0.980	25.455	10.290	10.290	0.000	0.000	0.000	0.000
223	A	255	VAL	0	-0.048	-0.007	20.982	-0.078	-0.078	0.000	0.000	0.000	0.000
224	A	256	LEU	0	-0.006	-0.005	24.340	-0.159	-0.159	0.000	0.000	0.000	0.000
225	A	257	VAL	0	0.009	0.011	23.955	0.371	0.371	0.000	0.000	0.000	0.000
226	A	258	VAL	0	-0.030	-0.019	26.602	-0.370	-0.370	0.000	0.000	0.000	0.000
227	A	259	ASP	-1	-0.746	-0.847	29.396	9.502	9.502	0.000	0.000	0.000	0.000
228	A	260	THR	0	-0.003	-0.024	30.072	-0.254	-0.254	0.000	0.000	0.000	0.000
229	A	261	ARG	1	0.823	0.911	32.790	-9.233	-9.233	0.000	0.000	0.000	0.000
230	A	262	ASN	0	-0.013	-0.014	35.743	-0.113	-0.113	0.000	0.000	0.000	0.000
231	A	263	GLY	0	0.010	0.011	34.562	-0.186	-0.186	0.000	0.000	0.000	0.000
232	A	264	ASN	0	-0.051	-0.024	34.992	-0.099	-0.099	0.000	0.000	0.000	0.000
233	A	265	ILE	0	-0.008	-0.009	30.328	0.262	0.262	0.000	0.000	0.000	0.000
234	A	266	LEU	0	-0.034	-0.020	28.525	-0.119	-0.119	0.000	0.000	0.000	0.000
235	A	267	ALA	0	-0.022	-0.020	26.112	0.045	0.045	0.000	0.000	0.000	0.000
236	A	268	LYS	1	0.896	0.963	27.178	-9.178	-9.178	0.000	0.000	0.000	0.000
237	A	269	VAL	0	0.008	0.016	20.517	0.007	0.007	0.000	0.000	0.000	0.000
238	A	270	ALA	0	0.064	0.041	23.513	0.018	0.018	0.000	0.000	0.000	0.000
239	A	271	ALA	0	-0.021	-0.034	19.924	0.647	0.647	0.000	0.000	0.000	0.000
240	A	272	PRO	0	0.012	0.024	19.475	-0.456	-0.456	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.823	-0.918	22.045	11.494	11.494	0.000	0.000	0.000	0.000
242	A	274	SER	0	-0.041	-0.009	20.808	0.763	0.763	0.000	0.000	0.000	0.000
243	A	275	LEU	0	-0.071	-0.041	20.913	-0.562	-0.562	0.000	0.000	0.000	0.000
244	A	276	ALA	0	0.010	0.024	18.871	-0.406	-0.406	0.000	0.000	0.000	0.000
245	A	277	VAL	0	0.014	-0.009	18.718	0.349	0.349	0.000	0.000	0.000	0.000
246	A	278	LEU	0	-0.013	0.003	15.308	-0.312	-0.312	0.000	0.000	0.000	0.000
247	A	279	PHE	0	0.012	0.008	16.887	0.767	0.767	0.000	0.000	0.000	0.000
248	A	280	ASN	0	0.002	-0.020	12.707	-0.811	-0.811	0.000	0.000	0.000	0.000
249	A	281	PRO	0	0.032	-0.009	16.721	0.067	0.067	0.000	0.000	0.000	0.000
250	A	282	ALA	0	-0.008	0.007	14.740	-0.382	-0.382	0.000	0.000	0.000	0.000
251	A	283	ARG	1	0.828	0.916	10.180	-24.590	-24.590	0.000	0.000	0.000	0.000
252	A	284	ASN	0	-0.025	-0.001	15.284	-0.800	-0.800	0.000	0.000	0.000	0.000
253	A	285	GLU	-1	-0.795	-0.892	11.871	22.172	22.172	0.000	0.000	0.000	0.000
254	A	286	ALA	0	0.003	0.013	16.040	-0.133	-0.133	0.000	0.000	0.000	0.000
255	A	287	TYR	0	-0.012	-0.011	11.165	0.675	0.675	0.000	0.000	0.000	0.000
256	A	288	VAL	0	0.044	0.009	14.817	-0.769	-0.769	0.000	0.000	0.000	0.000
257	A	289	THR	0	0.022	0.021	15.615	0.445	0.445	0.000	0.000	0.000	0.000
258	A	290	HIS	0	0.038	0.060	16.173	-0.337	-0.337	0.000	0.000	0.000	0.000
259	A	291	ARG	1	0.968	0.973	18.460	-11.696	-11.696	0.000	0.000	0.000	0.000
260	A	292	GLN	0	-0.002	-0.023	20.243	0.289	0.289	0.000	0.000	0.000	0.000
261	A	293	ALA	0	0.058	0.027	18.721	-0.022	-0.022	0.000	0.000	0.000	0.000
262	A	294	GLY	0	-0.002	0.014	17.069	0.262	0.262	0.000	0.000	0.000	0.000
263	A	295	LYS	1	0.864	0.937	13.565	-16.271	-16.271	0.000	0.000	0.000	0.000
264	A	296	VAL	0	0.021	0.014	11.207	-0.823	-0.823	0.000	0.000	0.000	0.000
265	A	297	SER	0	-0.031	-0.048	11.891	1.096	1.096	0.000	0.000	0.000	0.000
266	A	298	VAL	0	-0.002	0.000	9.738	0.100	0.100	0.000	0.000	0.000	0.000
267	A	299	ILE	0	0.004	-0.005	13.104	-0.549	-0.549	0.000	0.000	0.000	0.000
268	A	300	ASP	-1	-0.771	-0.881	16.469	15.617	15.617	0.000	0.000	0.000	0.000
269	A	301	ALA	0	-0.011	-0.014	17.203	-0.864	-0.864	0.000	0.000	0.000	0.000
270	A	302	LYS	1	0.916	0.966	19.891	-13.541	-13.541	0.000	0.000	0.000	0.000
271	A	303	SER	0	-0.077	-0.041	19.436	-0.651	-0.651	0.000	0.000	0.000	0.000
272	A	304	TYR	0	0.026	0.025	21.208	-0.367	-0.367	0.000	0.000	0.000	0.000
273	A	305	LYS	1	0.998	0.998	19.658	-12.961	-12.961	0.000	0.000	0.000	0.000
274	A	306	VAL	0	0.019	0.013	15.364	0.669	0.669	0.000	0.000	0.000	0.000
275	A	307	VAL	0	-0.030	-0.008	12.877	-0.296	-0.296	0.000	0.000	0.000	0.000
276	A	308	LYS	1	0.942	0.971	6.649	-26.401	-26.401	0.000	0.000	0.000	0.000
277	A	309	THR	0	0.019	0.010	10.873	-0.842	-0.842	0.000	0.000	0.000	0.000
278	A	310	PHE	0	0.001	0.001	5.250	1.089	1.089	0.000	0.000	0.000	0.000
279	A	311	ASP	-1	-0.892	-0.955	9.113	17.469	17.469	0.000	0.000	0.000	0.000
280	A	312	THR	0	-0.005	-0.018	10.191	1.436	1.436	0.000	0.000	0.000	0.000
281	A	313	PRO	0	0.046	0.070	12.413	-1.194	-1.194	0.000	0.000	0.000	0.000
282	A	314	THR	0	0.002	-0.015	15.169	0.666	0.666	0.000	0.000	0.000	0.000
283	A	315	HIS	0	-0.023	-0.038	18.364	-0.799	-0.799	0.000	0.000	0.000	0.000
284	A	316	PRO	0	-0.026	0.035	15.057	-0.151	-0.151	0.000	0.000	0.000	0.000
285	A	317	ASN	0	-0.066	-0.046	17.040	-0.853	-0.853	0.000	0.000	0.000	0.000
286	A	318	SER	0	0.006	-0.005	18.247	-0.722	-0.722	0.000	0.000	0.000	0.000
287	A	319	LEU	0	-0.024	-0.017	13.522	0.992	0.992	0.000	0.000	0.000	0.000
288	A	320	ALA	0	0.035	0.026	14.474	-1.097	-1.097	0.000	0.000	0.000	0.000
289	A	321	LEU	0	0.007	0.000	11.905	1.657	1.657	0.000	0.000	0.000	0.000
290	A	322	SER	0	-0.008	-0.009	10.474	-0.897	-0.897	0.000	0.000	0.000	0.000
291	A	323	ALA	0	0.029	0.008	12.536	-0.623	-0.623	0.000	0.000	0.000	0.000
292	A	324	ASP	-1	-0.864	-0.912	11.301	27.405	27.405	0.000	0.000	0.000	0.000
293	A	325	GLY	0	0.000	0.000	13.215	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	326	LYS	1	0.923	0.960	8.517	-27.154	-27.154	0.000	0.000	0.000	0.000
295	A	327	THR	0	-0.012	0.003	6.120	7.447	7.447	0.000	0.000	0.000	0.000
296	A	328	LEU	0	-0.028	0.001	7.853	-4.153	-4.153	0.000	0.000	0.000	0.000
297	A	329	TYR	0	-0.027	-0.035	8.868	2.544	2.544	0.000	0.000	0.000	0.000
298	A	330	VAL	0	-0.009	-0.014	10.662	-2.117	-2.117	0.000	0.000	0.000	0.000
299	A	331	SER	0	0.038	0.025	13.172	0.561	0.561	0.000	0.000	0.000	0.000
300	A	332	VAL	0	-0.034	-0.031	13.746	-0.719	-0.719	0.000	0.000	0.000	0.000
301	A	333	LYS	1	0.873	0.956	16.744	-13.383	-13.383	0.000	0.000	0.000	0.000
302	A	334	GLN	0	-0.007	-0.001	18.317	-0.354	-0.354	0.000	0.000	0.000	0.000
303	A	335	LYS	1	0.965	0.990	21.556	-12.656	-12.656	0.000	0.000	0.000	0.000
304	A	336	SER	0	0.048	0.004	24.223	-0.224	-0.224	0.000	0.000	0.000	0.000
305	A	337	THR	0	0.056	0.046	27.434	0.002	0.002	0.000	0.000	0.000	0.000
306	A	338	LYS	1	0.943	0.976	30.974	-8.386	-8.386	0.000	0.000	0.000	0.000
307	A	339	GLN	0	-0.100	-0.063	33.511	-0.039	-0.039	0.000	0.000	0.000	0.000
308	A	340	GLN	0	0.024	-0.002	30.157	0.039	0.039	0.000	0.000	0.000	0.000
309	A	341	GLU	-1	-0.842	-0.897	28.886	10.272	10.272	0.000	0.000	0.000	0.000
310	A	342	ALA	0	0.061	0.042	24.690	-0.063	-0.063	0.000	0.000	0.000	0.000
311	A	343	THR	0	-0.032	-0.026	26.727	0.071	0.071	0.000	0.000	0.000	0.000
312	A	344	GLN	0	0.024	0.009	20.659	0.228	0.228	0.000	0.000	0.000	0.000
313	A	345	PRO	0	-0.026	-0.006	19.622	-0.289	-0.289	0.000	0.000	0.000	0.000
314	A	346	ASP	-1	-0.779	-0.892	18.903	14.177	14.177	0.000	0.000	0.000	0.000
315	A	347	ASP	-1	-0.833	-0.932	13.588	18.464	18.464	0.000	0.000	0.000	0.000
316	A	348	VAL	0	-0.022	-0.004	11.307	-0.651	-0.651	0.000	0.000	0.000	0.000
317	A	349	ILE	0	-0.029	-0.026	8.032	0.874	0.874	0.000	0.000	0.000	0.000
318	A	350	ARG	1	0.921	0.974	2.563	-71.997	-69.248	0.402	-1.556	-1.595	0.020
319	A	351	ILE	0	-0.024	-0.027	4.123	3.400	3.505	-0.001	-0.049	-0.055	0.000
320	A	352	ALA	0	0.022	0.027	2.057	-7.569	-5.637	4.353	-2.945	-3.339	0.023
321	A	353	LEU	0	-0.074	-0.034	3.796	-3.143	-2.623	0.006	-0.193	-0.333	-0.001

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