FMO DATABASE

FMODB ID: N98RQ

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4845762.671617
FMO2-HF: Nuclear repulsion	4724333.049112
FMO2-HF: Total energy	-121429.622505
FMO2-MP2: Total energy	-121790.83697

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.
-189.539	-190.351	25.351	-13.126	-11.414	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 : -0.824 / q_NPA : -0.901

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	0.012	0.026	3.847	-2.520	-0.712	-0.026	-0.832	-0.950	0.002
4	A	36	ARG	1	0.802	0.889	5.870	-22.551	-22.551	0.000	0.000	0.000	0.000
5	A	37	LYS	1	0.819	0.895	9.585	-24.821	-24.821	0.000	0.000	0.000	0.000
6	A	38	ALA	0	0.040	0.027	12.104	-0.689	-0.689	0.000	0.000	0.000	0.000
7	A	39	VAL	0	-0.033	-0.016	15.159	0.107	0.107	0.000	0.000	0.000	0.000
8	A	40	GLY	0	0.064	0.015	17.784	-0.804	-0.804	0.000	0.000	0.000	0.000
9	A	41	LYS	1	0.866	0.940	20.860	-10.950	-10.950	0.000	0.000	0.000	0.000
10	A	42	GLY	0	-0.009	-0.002	23.499	-0.204	-0.204	0.000	0.000	0.000	0.000
11	A	43	ALA	0	0.029	0.015	18.908	-0.218	-0.218	0.000	0.000	0.000	0.000
12	A	44	TYR	0	-0.037	-0.022	21.045	-0.381	-0.381	0.000	0.000	0.000	0.000
13	A	45	GLU	-1	-0.758	-0.814	19.746	13.971	13.971	0.000	0.000	0.000	0.000
14	A	46	MET	0	-0.027	-0.017	14.664	0.425	0.425	0.000	0.000	0.000	0.000
15	A	47	ALA	0	0.015	0.029	18.541	-0.329	-0.329	0.000	0.000	0.000	0.000
16	A	48	TYR	0	0.051	0.010	12.025	0.527	0.527	0.000	0.000	0.000	0.000
17	A	49	SER	0	0.007	-0.015	17.007	-0.675	-0.675	0.000	0.000	0.000	0.000
18	A	50	GLN	0	0.038	0.003	15.613	0.529	0.529	0.000	0.000	0.000	0.000
19	A	51	GLN	0	-0.025	-0.006	17.213	0.218	0.218	0.000	0.000	0.000	0.000
20	A	52	GLU	-1	-0.770	-0.869	19.727	13.691	13.691	0.000	0.000	0.000	0.000
21	A	53	ASN	0	-0.028	-0.004	13.276	1.290	1.290	0.000	0.000	0.000	0.000
22	A	54	ALA	0	-0.017	-0.013	15.152	0.545	0.545	0.000	0.000	0.000	0.000
23	A	55	LEU	0	-0.002	0.010	12.100	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	56	TRP	0	0.027	0.004	15.505	-0.185	-0.185	0.000	0.000	0.000	0.000
25	A	57	LEU	0	-0.032	-0.018	17.055	0.339	0.339	0.000	0.000	0.000	0.000
26	A	58	ALA	0	0.023	0.022	19.371	-0.576	-0.576	0.000	0.000	0.000	0.000
27	A	59	THR	0	-0.020	-0.034	21.167	0.246	0.246	0.000	0.000	0.000	0.000
28	A	60	SER	0	0.005	-0.011	23.839	-0.386	-0.386	0.000	0.000	0.000	0.000
29	A	61	GLN	0	-0.023	-0.016	24.072	-0.677	-0.677	0.000	0.000	0.000	0.000
30	A	62	SER	0	-0.053	-0.046	27.068	-0.141	-0.141	0.000	0.000	0.000	0.000
31	A	63	ARG	1	0.931	0.954	29.405	-9.545	-9.545	0.000	0.000	0.000	0.000
32	A	64	LYS	1	0.854	0.905	31.883	-9.871	-9.871	0.000	0.000	0.000	0.000
33	A	65	LEU	0	-0.022	-0.008	31.112	-0.274	-0.274	0.000	0.000	0.000	0.000
34	A	66	ASP	-1	-0.753	-0.853	29.967	10.272	10.272	0.000	0.000	0.000	0.000
35	A	67	LYS	1	0.896	0.947	33.046	-8.362	-8.362	0.000	0.000	0.000	0.000
36	A	68	GLY	0	0.091	0.052	32.890	0.035	0.035	0.000	0.000	0.000	0.000
37	A	69	GLY	0	-0.036	-0.028	28.687	0.121	0.121	0.000	0.000	0.000	0.000
38	A	70	VAL	0	-0.021	0.004	24.303	-0.229	-0.229	0.000	0.000	0.000	0.000
39	A	71	VAL	0	0.011	0.034	22.767	0.378	0.378	0.000	0.000	0.000	0.000
40	A	72	TYR	0	0.019	0.004	19.483	-0.397	-0.397	0.000	0.000	0.000	0.000
41	A	73	ARG	1	0.894	0.948	18.389	-15.020	-15.020	0.000	0.000	0.000	0.000
42	A	74	LEU	0	-0.042	-0.037	13.993	-0.142	-0.142	0.000	0.000	0.000	0.000
43	A	75	ASP	-1	-0.771	-0.871	10.949	27.062	27.062	0.000	0.000	0.000	0.000
44	A	76	PRO	0	-0.032	-0.015	10.293	1.710	1.710	0.000	0.000	0.000	0.000
45	A	77	VAL	0	-0.007	0.005	5.707	4.650	4.650	0.000	0.000	0.000	0.000
46	A	78	THR	0	0.023	-0.024	6.908	4.361	4.361	0.000	0.000	0.000	0.000
47	A	79	LEU	0	-0.036	-0.023	9.009	-1.269	-1.269	0.000	0.000	0.000	0.000
48	A	80	GLU	-1	-0.811	-0.862	11.546	21.449	21.449	0.000	0.000	0.000	0.000
49	A	81	VAL	0	-0.032	-0.023	14.553	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	82	THR	0	-0.012	-0.010	16.682	-0.603	-0.603	0.000	0.000	0.000	0.000
51	A	83	GLN	0	-0.004	-0.012	19.386	-0.401	-0.401	0.000	0.000	0.000	0.000
52	A	84	ALA	0	-0.018	0.003	21.745	0.519	0.519	0.000	0.000	0.000	0.000
53	A	85	ILE	0	-0.002	0.011	24.235	-0.491	-0.491	0.000	0.000	0.000	0.000
54	A	86	HIS	0	0.036	0.014	26.772	0.048	0.048	0.000	0.000	0.000	0.000
55	A	87	ASN	0	0.003	0.001	28.404	-0.437	-0.437	0.000	0.000	0.000	0.000
56	A	88	ASP	-1	-0.787	-0.875	31.362	9.007	9.007	0.000	0.000	0.000	0.000
57	A	89	LEU	0	-0.056	-0.020	33.610	-0.153	-0.153	0.000	0.000	0.000	0.000
58	A	90	LYS	1	0.755	0.867	29.878	-9.835	-9.835	0.000	0.000	0.000	0.000
59	A	91	PRO	0	-0.014	0.028	26.024	-0.269	-0.269	0.000	0.000	0.000	0.000
60	A	92	PHE	0	-0.059	-0.050	25.875	0.148	0.148	0.000	0.000	0.000	0.000
61	A	93	GLY	0	0.075	0.037	24.592	0.569	0.569	0.000	0.000	0.000	0.000
62	A	94	ALA	0	-0.020	-0.035	22.258	-0.254	-0.254	0.000	0.000	0.000	0.000
63	A	95	THR	0	0.005	0.012	23.216	0.243	0.243	0.000	0.000	0.000	0.000
64	A	96	ILE	0	-0.012	-0.009	20.964	-0.113	-0.113	0.000	0.000	0.000	0.000
65	A	97	ASN	0	0.020	0.048	24.257	0.161	0.161	0.000	0.000	0.000	0.000
66	A	98	ASN	0	-0.037	-0.059	22.196	0.678	0.678	0.000	0.000	0.000	0.000
67	A	99	THR	0	0.016	0.014	24.892	0.236	0.236	0.000	0.000	0.000	0.000
68	A	100	THR	0	-0.029	-0.032	28.145	-0.137	-0.137	0.000	0.000	0.000	0.000
69	A	101	GLN	0	0.002	0.033	22.456	0.411	0.411	0.000	0.000	0.000	0.000
70	A	102	THR	0	-0.035	-0.001	26.080	-0.232	-0.232	0.000	0.000	0.000	0.000
71	A	103	LEU	0	0.002	0.006	22.309	0.192	0.192	0.000	0.000	0.000	0.000
72	A	104	TRP	0	0.020	0.005	25.905	-0.704	-0.704	0.000	0.000	0.000	0.000
73	A	105	PHE	0	0.019	-0.008	23.013	0.399	0.399	0.000	0.000	0.000	0.000
74	A	106	GLY	0	0.039	0.025	28.054	-0.493	-0.493	0.000	0.000	0.000	0.000
75	A	107	ASN	0	-0.006	-0.012	29.663	0.129	0.129	0.000	0.000	0.000	0.000
76	A	108	THR	0	-0.017	-0.027	30.722	-0.226	-0.226	0.000	0.000	0.000	0.000
77	A	109	VAL	0	-0.042	-0.021	32.735	-0.218	-0.218	0.000	0.000	0.000	0.000
78	A	110	ASN	0	-0.086	-0.060	35.063	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	111	SER	0	0.037	0.029	36.718	-0.155	-0.155	0.000	0.000	0.000	0.000
80	A	112	ALA	0	0.020	0.019	35.710	-0.221	-0.221	0.000	0.000	0.000	0.000
81	A	113	VAL	0	0.018	0.020	31.603	0.288	0.288	0.000	0.000	0.000	0.000
82	A	114	THR	0	-0.041	-0.037	30.654	-0.366	-0.366	0.000	0.000	0.000	0.000
83	A	115	ALA	0	0.037	0.034	30.325	0.357	0.357	0.000	0.000	0.000	0.000
84	A	116	ILE	0	-0.028	-0.023	26.834	-0.224	-0.224	0.000	0.000	0.000	0.000
85	A	117	ASP	-1	-0.816	-0.886	27.658	11.190	11.190	0.000	0.000	0.000	0.000
86	A	118	ALA	0	0.007	0.001	23.020	0.202	0.202	0.000	0.000	0.000	0.000
87	A	119	LYS	1	0.872	0.926	23.935	-12.177	-12.177	0.000	0.000	0.000	0.000
88	A	120	THR	0	-0.005	-0.024	25.520	0.123	0.123	0.000	0.000	0.000	0.000
89	A	121	GLY	0	-0.010	0.003	26.185	0.038	0.038	0.000	0.000	0.000	0.000
90	A	122	GLU	-1	-0.942	-0.966	26.803	9.484	9.484	0.000	0.000	0.000	0.000
91	A	123	VAL	0	-0.021	-0.027	30.509	0.106	0.106	0.000	0.000	0.000	0.000
92	A	124	LYS	1	0.881	0.936	31.701	-10.081	-10.081	0.000	0.000	0.000	0.000
93	A	125	GLY	0	0.029	0.018	34.124	-0.346	-0.346	0.000	0.000	0.000	0.000
94	A	126	ARG	1	0.764	0.848	32.578	-9.094	-9.094	0.000	0.000	0.000	0.000
95	A	127	LEU	0	-0.002	0.017	36.546	-0.263	-0.263	0.000	0.000	0.000	0.000
96	A	128	VAL	0	-0.012	-0.017	37.798	0.208	0.208	0.000	0.000	0.000	0.000
97	A	129	LEU	0	-0.025	-0.019	35.591	-0.096	-0.096	0.000	0.000	0.000	0.000
98	A	130	ASP	-1	-0.748	-0.841	40.179	7.239	7.239	0.000	0.000	0.000	0.000
99	A	131	ASP	-1	-0.921	-0.959	42.282	7.042	7.042	0.000	0.000	0.000	0.000
100	A	132	ARG	1	0.821	0.888	44.191	-7.210	-7.210	0.000	0.000	0.000	0.000
101	A	133	LYS	1	0.973	0.980	45.014	-6.146	-6.146	0.000	0.000	0.000	0.000
102	A	134	ARG	1	0.932	0.952	40.899	-7.787	-7.787	0.000	0.000	0.000	0.000
103	A	135	THR	0	-0.017	-0.011	44.878	0.061	0.061	0.000	0.000	0.000	0.000
104	A	136	GLU	-1	-0.917	-0.958	46.736	6.480	6.480	0.000	0.000	0.000	0.000
105	A	137	GLU	-1	-0.937	-0.952	47.764	6.053	6.053	0.000	0.000	0.000	0.000
106	A	138	VAL	0	-0.068	-0.032	46.955	0.024	0.024	0.000	0.000	0.000	0.000
107	A	139	ARG	1	0.970	0.978	37.785	-7.908	-7.908	0.000	0.000	0.000	0.000
108	A	140	PRO	0	-0.049	-0.015	41.410	0.062	0.062	0.000	0.000	0.000	0.000
109	A	141	LEU	0	0.025	0.021	39.434	0.178	0.178	0.000	0.000	0.000	0.000
110	A	142	GLN	0	-0.048	-0.027	35.033	0.167	0.167	0.000	0.000	0.000	0.000
111	A	143	PRO	0	-0.008	0.025	32.433	0.058	0.058	0.000	0.000	0.000	0.000
112	A	144	ARG	1	0.847	0.923	26.875	-11.008	-11.008	0.000	0.000	0.000	0.000
113	A	145	GLH	0	-0.032	-0.048	25.100	0.296	0.296	0.000	0.000	0.000	0.000
114	A	146	LEU	0	0.003	0.004	27.397	-0.491	-0.491	0.000	0.000	0.000	0.000
115	A	147	VAL	0	-0.003	-0.002	26.663	0.507	0.507	0.000	0.000	0.000	0.000
116	A	148	ALA	0	0.018	0.010	27.427	-0.496	-0.496	0.000	0.000	0.000	0.000
117	A	149	ASP	-1	-0.776	-0.852	28.412	10.080	10.080	0.000	0.000	0.000	0.000
118	A	150	ASP	-1	-0.804	-0.912	26.470	11.837	11.837	0.000	0.000	0.000	0.000
119	A	151	ALA	0	-0.039	-0.011	30.069	-0.204	-0.204	0.000	0.000	0.000	0.000
120	A	152	THR	0	-0.070	-0.056	33.081	-0.330	-0.330	0.000	0.000	0.000	0.000
121	A	153	ASN	0	-0.009	0.007	32.844	0.035	0.035	0.000	0.000	0.000	0.000
122	A	154	THR	0	0.007	0.020	33.524	-0.393	-0.393	0.000	0.000	0.000	0.000
123	A	155	VAL	0	-0.026	-0.012	30.491	0.353	0.353	0.000	0.000	0.000	0.000
124	A	156	TYR	0	0.033	0.013	31.993	-0.450	-0.450	0.000	0.000	0.000	0.000
125	A	157	ILE	0	0.009	-0.008	31.657	0.392	0.392	0.000	0.000	0.000	0.000
126	A	158	SER	0	0.019	0.022	31.326	-0.306	-0.306	0.000	0.000	0.000	0.000
127	A	159	GLY	0	0.052	0.005	33.924	0.167	0.167	0.000	0.000	0.000	0.000
128	A	160	ILE	0	-0.054	-0.032	32.649	-0.186	-0.186	0.000	0.000	0.000	0.000
129	A	161	GLY	0	0.051	-0.005	36.599	-0.078	-0.078	0.000	0.000	0.000	0.000
130	A	162	LYS	1	0.937	0.970	39.516	-7.035	-7.035	0.000	0.000	0.000	0.000
131	A	163	GLU	-1	-0.939	-0.974	41.971	6.786	6.786	0.000	0.000	0.000	0.000
132	A	164	SER	0	-0.049	-0.025	37.654	0.081	0.081	0.000	0.000	0.000	0.000
133	A	165	VAL	0	0.015	0.017	38.828	-0.194	-0.194	0.000	0.000	0.000	0.000
134	A	166	ILE	0	0.004	0.006	35.449	0.295	0.295	0.000	0.000	0.000	0.000
135	A	167	TRP	0	-0.019	0.012	36.111	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	168	VAL	0	0.002	0.008	36.442	0.306	0.306	0.000	0.000	0.000	0.000
137	A	169	VAL	0	-0.005	-0.018	35.450	-0.271	-0.271	0.000	0.000	0.000	0.000
138	A	170	ASP	-1	-0.802	-0.894	36.281	8.399	8.399	0.000	0.000	0.000	0.000
139	A	171	GLY	0	0.013	-0.015	34.101	0.011	0.011	0.000	0.000	0.000	0.000
140	A	172	GLY	0	-0.017	-0.012	34.908	0.149	0.149	0.000	0.000	0.000	0.000
141	A	173	ASN	0	-0.058	-0.046	37.213	-0.022	-0.022	0.000	0.000	0.000	0.000
142	A	174	ILE	0	-0.021	-0.001	35.303	-0.106	-0.106	0.000	0.000	0.000	0.000
143	A	175	LYS	1	0.954	0.991	37.695	-7.735	-7.735	0.000	0.000	0.000	0.000
144	A	176	LEU	0	-0.015	-0.011	39.945	0.167	0.167	0.000	0.000	0.000	0.000
145	A	177	LYS	1	0.894	0.961	38.505	-8.395	-8.395	0.000	0.000	0.000	0.000
146	A	178	THR	0	0.023	-0.007	41.678	-0.225	-0.225	0.000	0.000	0.000	0.000
147	A	179	ALA	0	0.003	0.005	41.401	0.249	0.249	0.000	0.000	0.000	0.000
148	A	180	ILE	0	-0.005	0.012	38.761	-0.183	-0.183	0.000	0.000	0.000	0.000
149	A	181	GLN	0	0.036	-0.001	41.443	0.206	0.206	0.000	0.000	0.000	0.000
150	A	182	ASN	0	0.018	0.012	43.300	0.059	0.059	0.000	0.000	0.000	0.000
151	A	183	THR	0	0.079	0.041	37.744	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	184	GLY	0	0.053	0.038	38.483	0.167	0.167	0.000	0.000	0.000	0.000
153	A	185	LYS	1	0.848	0.924	38.183	-7.833	-7.833	0.000	0.000	0.000	0.000
154	A	186	MET	0	-0.050	-0.034	34.541	0.133	0.133	0.000	0.000	0.000	0.000
155	A	187	SER	0	0.006	0.001	34.098	0.177	0.177	0.000	0.000	0.000	0.000
156	A	188	THR	0	-0.053	-0.053	29.495	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	189	GLY	0	0.021	0.033	28.416	0.275	0.275	0.000	0.000	0.000	0.000
158	A	190	LEU	0	-0.028	-0.012	28.139	-0.443	-0.443	0.000	0.000	0.000	0.000
159	A	191	ALA	0	0.003	0.010	27.000	0.496	0.496	0.000	0.000	0.000	0.000
160	A	192	LEU	0	-0.018	-0.010	28.151	-0.467	-0.467	0.000	0.000	0.000	0.000
161	A	193	ASP	-1	-0.871	-0.925	28.521	10.697	10.697	0.000	0.000	0.000	0.000
162	A	194	SER	0	-0.057	-0.068	29.999	-0.389	-0.389	0.000	0.000	0.000	0.000
163	A	195	GLU	-1	-0.940	-0.970	31.256	9.835	9.835	0.000	0.000	0.000	0.000
164	A	196	GLY	0	0.012	0.012	33.090	-0.323	-0.323	0.000	0.000	0.000	0.000
165	A	197	LYS	1	0.913	0.961	34.722	-8.981	-8.981	0.000	0.000	0.000	0.000
166	A	198	ARG	1	0.840	0.928	34.263	-8.554	-8.554	0.000	0.000	0.000	0.000
167	A	199	LEU	0	0.004	0.008	32.208	0.369	0.369	0.000	0.000	0.000	0.000
168	A	200	TYR	0	0.007	-0.004	30.916	-0.235	-0.235	0.000	0.000	0.000	0.000
169	A	201	THR	0	-0.013	-0.016	31.663	0.173	0.173	0.000	0.000	0.000	0.000
170	A	202	THR	0	-0.005	-0.010	29.950	-0.093	-0.093	0.000	0.000	0.000	0.000
171	A	203	ASN	0	0.002	-0.001	32.541	0.119	0.119	0.000	0.000	0.000	0.000
172	A	204	ALA	0	-0.005	-0.012	34.085	0.077	0.077	0.000	0.000	0.000	0.000
173	A	205	ASP	-1	-0.854	-0.909	35.490	7.558	7.558	0.000	0.000	0.000	0.000
174	A	206	GLY	0	0.059	0.035	34.871	-0.179	-0.179	0.000	0.000	0.000	0.000
175	A	207	GLU	-1	-0.862	-0.927	35.938	7.603	7.603	0.000	0.000	0.000	0.000
176	A	208	LEU	0	0.011	0.010	31.646	0.271	0.271	0.000	0.000	0.000	0.000
177	A	209	ILE	0	-0.055	-0.036	34.767	-0.272	-0.272	0.000	0.000	0.000	0.000
178	A	210	THR	0	0.017	0.018	35.404	0.372	0.372	0.000	0.000	0.000	0.000
179	A	211	ILE	0	-0.028	-0.022	36.732	-0.289	-0.289	0.000	0.000	0.000	0.000
180	A	212	ASP	-1	-0.779	-0.882	37.713	8.128	8.128	0.000	0.000	0.000	0.000
181	A	213	THR	0	-0.023	-0.032	35.336	-0.144	-0.144	0.000	0.000	0.000	0.000
182	A	214	ALA	0	-0.035	-0.003	38.786	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	215	ASP	-1	-0.873	-0.955	41.665	7.115	7.115	0.000	0.000	0.000	0.000
184	A	216	ASN	0	-0.066	-0.035	40.228	0.092	0.092	0.000	0.000	0.000	0.000
185	A	217	LYS	1	1.002	1.022	42.090	-6.804	-6.804	0.000	0.000	0.000	0.000
186	A	218	ILE	0	-0.028	-0.024	40.628	0.171	0.171	0.000	0.000	0.000	0.000
187	A	219	LEU	0	-0.032	-0.012	39.972	-0.198	-0.198	0.000	0.000	0.000	0.000
188	A	220	SER	0	-0.014	-0.014	39.696	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	221	ARG	1	0.867	0.927	39.502	-7.217	-7.217	0.000	0.000	0.000	0.000
190	A	222	LYS	1	0.924	0.958	36.869	-8.165	-8.165	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.859	0.920	37.178	-7.374	-7.374	0.000	0.000	0.000	0.000
192	A	224	LEU	0	-0.014	-0.006	31.485	-0.094	-0.094	0.000	0.000	0.000	0.000
193	A	225	LEU	0	-0.031	-0.018	31.921	0.028	0.028	0.000	0.000	0.000	0.000
194	A	226	ASP	-1	-0.918	-0.962	36.325	7.093	7.093	0.000	0.000	0.000	0.000
195	A	227	ASP	-1	-0.772	-0.857	35.697	8.131	8.131	0.000	0.000	0.000	0.000
196	A	228	GLY	0	0.016	0.012	39.329	-0.069	-0.069	0.000	0.000	0.000	0.000
197	A	229	LYS	1	0.835	0.920	36.444	-7.595	-7.595	0.000	0.000	0.000	0.000
198	A	230	GLU	-1	-0.882	-0.938	36.528	8.021	8.021	0.000	0.000	0.000	0.000
199	A	231	HIS	1	0.807	0.864	32.169	-8.598	-8.598	0.000	0.000	0.000	0.000
200	A	232	PHE	0	-0.049	-0.031	31.764	-0.189	-0.189	0.000	0.000	0.000	0.000
201	A	233	PHE	0	0.044	0.023	29.339	0.283	0.283	0.000	0.000	0.000	0.000
202	A	234	ILE	0	-0.044	-0.006	26.383	-0.089	-0.089	0.000	0.000	0.000	0.000
203	A	235	ASN	0	0.002	-0.015	23.598	-0.223	-0.223	0.000	0.000	0.000	0.000
204	A	236	ILE	0	0.043	0.019	25.462	-0.112	-0.112	0.000	0.000	0.000	0.000
205	A	237	SER	0	0.005	0.017	21.489	0.390	0.390	0.000	0.000	0.000	0.000
206	A	238	LEU	0	0.013	0.000	23.605	-0.196	-0.196	0.000	0.000	0.000	0.000
207	A	239	ASP	-1	-0.747	-0.849	23.020	13.448	13.448	0.000	0.000	0.000	0.000
208	A	240	THR	0	0.043	-0.007	24.458	-0.219	-0.219	0.000	0.000	0.000	0.000
209	A	241	ALA	0	-0.002	0.021	25.513	-0.382	-0.382	0.000	0.000	0.000	0.000
210	A	242	ARG	1	0.849	0.909	22.096	-13.439	-13.439	0.000	0.000	0.000	0.000
211	A	243	GLN	0	-0.007	0.007	28.255	-0.462	-0.462	0.000	0.000	0.000	0.000
212	A	244	ARG	1	0.788	0.875	22.220	-12.750	-12.750	0.000	0.000	0.000	0.000
213	A	245	ALA	0	0.001	0.006	26.180	0.305	0.305	0.000	0.000	0.000	0.000
214	A	246	PHE	0	-0.024	-0.005	21.807	-0.108	-0.108	0.000	0.000	0.000	0.000
215	A	247	ILE	0	0.016	-0.009	24.230	0.117	0.117	0.000	0.000	0.000	0.000
216	A	248	THR	0	-0.029	-0.016	22.018	-0.130	-0.130	0.000	0.000	0.000	0.000
217	A	249	ASP	-1	-0.714	-0.872	25.039	9.261	9.261	0.000	0.000	0.000	0.000
218	A	250	SER	0	-0.065	-0.030	26.817	0.093	0.093	0.000	0.000	0.000	0.000
219	A	251	LYS	1	0.792	0.899	28.013	-8.662	-8.662	0.000	0.000	0.000	0.000
220	A	252	ALA	0	0.016	0.014	29.119	-0.208	-0.208	0.000	0.000	0.000	0.000
221	A	253	ALA	0	-0.010	0.009	25.094	0.286	0.286	0.000	0.000	0.000	0.000
222	A	254	GLU	-1	-0.817	-0.925	25.395	9.789	9.789	0.000	0.000	0.000	0.000
223	A	255	VAL	0	-0.047	-0.001	21.064	-0.089	-0.089	0.000	0.000	0.000	0.000
224	A	256	LEU	0	-0.002	0.001	24.375	-0.164	-0.164	0.000	0.000	0.000	0.000
225	A	257	VAL	0	0.012	0.009	23.956	0.380	0.380	0.000	0.000	0.000	0.000
226	A	258	VAL	0	-0.039	-0.021	26.623	-0.375	-0.375	0.000	0.000	0.000	0.000
227	A	259	ASP	-1	-0.713	-0.810	29.412	9.396	9.396	0.000	0.000	0.000	0.000
228	A	260	THR	0	-0.001	-0.022	30.027	-0.257	-0.257	0.000	0.000	0.000	0.000
229	A	261	ARG	1	0.841	0.896	32.806	-9.289	-9.289	0.000	0.000	0.000	0.000
230	A	262	ASN	0	-0.040	-0.036	35.757	-0.155	-0.155	0.000	0.000	0.000	0.000
231	A	263	GLY	0	0.011	0.015	34.582	-0.179	-0.179	0.000	0.000	0.000	0.000
232	A	264	ASN	0	-0.043	-0.017	35.014	-0.091	-0.091	0.000	0.000	0.000	0.000
233	A	265	ILE	0	-0.018	-0.017	30.403	0.283	0.283	0.000	0.000	0.000	0.000
234	A	266	LEU	0	-0.029	-0.013	28.542	-0.121	-0.121	0.000	0.000	0.000	0.000
235	A	267	ALA	0	-0.009	-0.012	26.083	0.047	0.047	0.000	0.000	0.000	0.000
236	A	268	LYS	1	0.794	0.890	27.196	-9.429	-9.429	0.000	0.000	0.000	0.000
237	A	269	VAL	0	0.006	0.007	20.537	-0.021	-0.021	0.000	0.000	0.000	0.000
238	A	270	ALA	0	0.025	0.023	23.591	-0.015	-0.015	0.000	0.000	0.000	0.000
239	A	271	ALA	0	-0.007	-0.023	19.973	0.625	0.625	0.000	0.000	0.000	0.000
240	A	272	PRO	0	0.027	0.028	19.599	-0.421	-0.421	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.833	-0.920	22.092	11.546	11.546	0.000	0.000	0.000	0.000
242	A	274	SER	0	-0.051	-0.009	20.922	0.761	0.761	0.000	0.000	0.000	0.000
243	A	275	LEU	0	-0.041	-0.026	20.962	-0.534	-0.534	0.000	0.000	0.000	0.000
244	A	276	ALA	0	-0.005	0.027	18.945	-0.417	-0.417	0.000	0.000	0.000	0.000
245	A	277	VAL	0	0.016	-0.007	18.760	0.349	0.349	0.000	0.000	0.000	0.000
246	A	278	LEU	0	-0.019	0.000	15.642	-0.294	-0.294	0.000	0.000	0.000	0.000
247	A	279	PHE	0	0.008	0.011	16.910	0.744	0.744	0.000	0.000	0.000	0.000
248	A	280	ASN	0	0.004	-0.017	12.732	-0.721	-0.721	0.000	0.000	0.000	0.000
249	A	281	PRO	0	0.029	-0.009	16.731	0.026	0.026	0.000	0.000	0.000	0.000
250	A	282	ALA	0	-0.008	0.007	14.848	-0.416	-0.416	0.000	0.000	0.000	0.000
251	A	283	ARG	1	0.807	0.872	10.694	-23.986	-23.986	0.000	0.000	0.000	0.000
252	A	284	ASN	0	-0.037	-0.007	15.269	-0.937	-0.937	0.000	0.000	0.000	0.000
253	A	285	GLU	-1	-0.766	-0.822	11.879	22.415	22.415	0.000	0.000	0.000	0.000
254	A	286	ALA	0	0.005	0.010	16.045	-0.101	-0.101	0.000	0.000	0.000	0.000
255	A	287	TYR	0	-0.019	-0.032	11.406	0.693	0.693	0.000	0.000	0.000	0.000
256	A	288	VAL	0	0.043	0.008	14.849	-0.767	-0.767	0.000	0.000	0.000	0.000
257	A	289	THR	0	0.020	0.020	15.663	0.447	0.447	0.000	0.000	0.000	0.000
258	A	290	HIS	0	0.026	0.029	16.249	-0.329	-0.329	0.000	0.000	0.000	0.000
259	A	291	ARG	1	0.975	0.975	18.521	-11.797	-11.797	0.000	0.000	0.000	0.000
260	A	292	GLN	0	-0.004	-0.017	20.307	0.319	0.319	0.000	0.000	0.000	0.000
261	A	293	ALA	0	0.064	0.028	18.882	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	294	GLY	0	0.001	0.016	17.133	0.244	0.244	0.000	0.000	0.000	0.000
263	A	295	LYS	1	0.848	0.923	13.629	-15.982	-15.982	0.000	0.000	0.000	0.000
264	A	296	VAL	0	0.020	0.010	11.337	-0.802	-0.802	0.000	0.000	0.000	0.000
265	A	297	SER	0	-0.018	-0.019	11.939	1.073	1.073	0.000	0.000	0.000	0.000
266	A	298	VAL	0	-0.007	-0.001	9.721	0.125	0.125	0.000	0.000	0.000	0.000
267	A	299	ILE	0	0.002	-0.006	13.130	-0.597	-0.597	0.000	0.000	0.000	0.000
268	A	300	ASP	-1	-0.735	-0.829	16.368	15.125	15.125	0.000	0.000	0.000	0.000
269	A	301	ALA	0	-0.007	-0.009	17.207	-0.836	-0.836	0.000	0.000	0.000	0.000
270	A	302	LYS	1	0.913	0.967	19.880	-13.558	-13.558	0.000	0.000	0.000	0.000
271	A	303	SER	0	-0.093	-0.093	19.663	-0.631	-0.631	0.000	0.000	0.000	0.000
272	A	304	TYR	0	0.008	0.016	21.234	-0.328	-0.328	0.000	0.000	0.000	0.000
273	A	305	LYS	1	1.007	1.001	19.503	-13.042	-13.042	0.000	0.000	0.000	0.000
274	A	306	VAL	0	0.017	0.010	15.331	0.654	0.654	0.000	0.000	0.000	0.000
275	A	307	VAL	0	-0.032	-0.012	12.976	-0.320	-0.320	0.000	0.000	0.000	0.000
276	A	308	LYS	1	0.948	0.977	6.376	-26.295	-26.295	0.000	0.000	0.000	0.000
277	A	309	THR	0	0.006	0.004	10.909	-0.735	-0.735	0.000	0.000	0.000	0.000
278	A	310	PHE	0	0.005	0.004	4.933	1.020	1.020	0.000	0.000	0.000	0.000
279	A	311	ASP	-1	-0.868	-0.938	9.180	17.261	17.261	0.000	0.000	0.000	0.000
280	A	312	THR	0	-0.005	-0.020	10.191	1.468	1.468	0.000	0.000	0.000	0.000
281	A	313	PRO	0	0.043	0.067	12.479	-1.171	-1.171	0.000	0.000	0.000	0.000
282	A	314	THR	0	0.006	-0.015	15.166	0.759	0.759	0.000	0.000	0.000	0.000
283	A	315	HIS	0	-0.028	-0.042	18.431	-0.791	-0.791	0.000	0.000	0.000	0.000
284	A	316	PRO	0	-0.015	0.036	15.052	-0.128	-0.128	0.000	0.000	0.000	0.000
285	A	317	ASN	0	-0.063	-0.042	17.102	-0.858	-0.858	0.000	0.000	0.000	0.000
286	A	318	SER	0	0.003	-0.007	18.227	-0.765	-0.765	0.000	0.000	0.000	0.000
287	A	319	LEU	0	-0.025	-0.015	13.564	1.024	1.024	0.000	0.000	0.000	0.000
288	A	320	ALA	0	0.033	0.020	14.407	-1.143	-1.143	0.000	0.000	0.000	0.000
289	A	321	LEU	0	0.006	0.003	12.005	1.722	1.722	0.000	0.000	0.000	0.000
290	A	322	SER	0	0.010	-0.007	10.344	-0.699	-0.699	0.000	0.000	0.000	0.000
291	A	323	ALA	0	0.025	0.004	12.350	-0.696	-0.696	0.000	0.000	0.000	0.000
292	A	324	ASP	-1	-0.817	-0.872	11.112	28.189	28.189	0.000	0.000	0.000	0.000
293	A	325	GLY	0	0.005	0.007	13.091	-0.073	-0.073	0.000	0.000	0.000	0.000
294	A	326	LYS	1	0.852	0.909	8.472	-27.590	-27.590	0.000	0.000	0.000	0.000
295	A	327	THR	0	-0.007	0.005	5.655	7.466	7.466	0.000	0.000	0.000	0.000
296	A	328	LEU	0	-0.031	-0.003	7.983	-4.502	-4.502	0.000	0.000	0.000	0.000
297	A	329	TYR	0	-0.027	-0.037	8.526	2.663	2.663	0.000	0.000	0.000	0.000
298	A	330	VAL	0	-0.012	-0.015	10.681	-2.312	-2.312	0.000	0.000	0.000	0.000
299	A	331	SER	0	0.036	0.019	13.039	0.599	0.599	0.000	0.000	0.000	0.000
300	A	332	VAL	0	-0.034	-0.032	13.735	-0.788	-0.788	0.000	0.000	0.000	0.000
301	A	333	LYS	1	0.784	0.899	16.618	-13.770	-13.770	0.000	0.000	0.000	0.000
302	A	334	GLN	0	-0.020	-0.013	17.777	-0.227	-0.227	0.000	0.000	0.000	0.000
303	A	335	LYS	1	0.970	0.986	21.519	-12.555	-12.555	0.000	0.000	0.000	0.000
304	A	336	SER	0	0.017	-0.003	24.223	-0.309	-0.309	0.000	0.000	0.000	0.000
305	A	337	THR	0	0.077	0.023	27.434	0.001	0.001	0.000	0.000	0.000	0.000
306	A	338	LYS	1	0.957	0.986	30.974	-8.361	-8.361	0.000	0.000	0.000	0.000
307	A	339	GLN	0	-0.090	-0.041	33.459	-0.053	-0.053	0.000	0.000	0.000	0.000
308	A	340	GLN	0	0.020	0.005	29.976	0.005	0.005	0.000	0.000	0.000	0.000
309	A	341	GLU	-1	-0.827	-0.887	28.691	10.479	10.479	0.000	0.000	0.000	0.000
310	A	342	ALA	0	0.054	0.038	24.588	-0.078	-0.078	0.000	0.000	0.000	0.000
311	A	343	THR	0	-0.008	-0.013	26.620	0.032	0.032	0.000	0.000	0.000	0.000
312	A	344	GLN	0	0.027	0.018	20.568	0.057	0.057	0.000	0.000	0.000	0.000
313	A	345	PRO	0	-0.008	0.006	19.618	-0.262	-0.262	0.000	0.000	0.000	0.000
314	A	346	ASP	-1	-0.772	-0.871	18.860	14.318	14.318	0.000	0.000	0.000	0.000
315	A	347	ASP	-1	-0.804	-0.905	13.414	19.185	19.185	0.000	0.000	0.000	0.000
316	A	348	VAL	0	-0.022	-0.008	11.330	-0.706	-0.706	0.000	0.000	0.000	0.000
317	A	349	ILE	0	-0.028	-0.025	7.843	0.935	0.935	0.000	0.000	0.000	0.000
318	A	350	ARG	1	0.854	0.927	1.685	-120.091	-124.991	21.341	-9.644	-6.798	0.126
319	A	351	ILE	0	-0.032	-0.031	4.259	3.767	3.891	-0.001	-0.047	-0.076	0.000
320	A	352	ALA	0	0.020	0.025	2.072	-7.096	-5.459	4.032	-2.399	-3.270	0.021
321	A	353	LEU	0	-0.073	-0.032	3.879	-4.116	-3.597	0.005	-0.204	-0.320	-0.001

Top

Graph

Manual

About

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