FMO DATABASE

FMODB ID: GNGZ1

Calculation Name: 2R6I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2R6I

Chain ID: A

ChEMBL ID:

UniProt ID: A9CJ14

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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3458321.64358
FMO2-HF: Nuclear repulsion	3354142.291244
FMO2-HF: Total energy	-104179.352336
FMO2-MP2: Total energy	-104485.476877

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:-6:GLU)

Summations of interaction energy for fragment #1(A:-6: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.
151.403	160.777	2.147	-4.07	-7.451	0.016

Interaction energy analysis for fragmet #1(A:-6:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.882 / q_NPA : -0.947

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	-4	LEU	0	0.036	0.010	3.809	-6.691	-4.509	-0.011	-1.066	-1.105	0.005
4	A	-3	TYR	0	0.016	0.037	2.632	-6.590	-4.840	0.883	-0.722	-1.912	0.005
5	A	-2	PHE	0	0.021	0.005	3.333	-10.981	-9.033	0.184	-0.769	-1.362	0.003
6	A	-1	GLN	0	-0.064	-0.020	5.747	-3.193	-3.193	0.000	0.000	0.000	0.000
7	A	0	GLY	0	0.099	0.056	7.708	-2.495	-2.495	0.000	0.000	0.000	0.000
8	A	1	MET	0	-0.018	-0.006	7.795	-3.585	-3.585	0.000	0.000	0.000	0.000
9	A	2	ARG	1	0.921	0.949	8.444	-31.130	-31.130	0.000	0.000	0.000	0.000
10	A	3	ASP	-1	-0.869	-0.928	11.628	18.995	18.995	0.000	0.000	0.000	0.000
11	A	4	LEU	0	-0.005	-0.013	13.001	-1.456	-1.456	0.000	0.000	0.000	0.000
12	A	5	LEU	0	-0.033	-0.012	11.798	-1.301	-1.301	0.000	0.000	0.000	0.000
13	A	6	ASN	0	-0.011	-0.028	15.203	-1.334	-1.334	0.000	0.000	0.000	0.000
14	A	7	ASP	-1	-0.788	-0.891	17.320	13.473	13.473	0.000	0.000	0.000	0.000
15	A	8	LEU	0	-0.030	-0.030	17.086	-0.997	-0.997	0.000	0.000	0.000	0.000
16	A	9	SER	0	-0.059	-0.029	19.185	-0.974	-0.974	0.000	0.000	0.000	0.000
17	A	10	GLU	-1	-1.007	-0.984	21.020	13.219	13.219	0.000	0.000	0.000	0.000
18	A	11	GLY	0	0.010	-0.013	23.527	-0.545	-0.545	0.000	0.000	0.000	0.000
19	A	12	LEU	0	-0.001	0.002	21.181	-0.464	-0.464	0.000	0.000	0.000	0.000
20	A	13	SER	0	-0.084	-0.037	23.916	-0.380	-0.380	0.000	0.000	0.000	0.000
21	A	14	HIS	0	0.020	0.010	26.859	-0.468	-0.468	0.000	0.000	0.000	0.000
22	A	15	PRO	0	0.019	0.003	29.000	-0.218	-0.218	0.000	0.000	0.000	0.000
23	A	16	ASP	-1	-0.916	-0.961	32.447	8.560	8.560	0.000	0.000	0.000	0.000
24	A	17	PRO	0	0.049	0.008	32.546	0.277	0.277	0.000	0.000	0.000	0.000
25	A	18	ILE	0	0.005	0.013	33.390	0.159	0.159	0.000	0.000	0.000	0.000
26	A	19	LEU	0	-0.009	-0.018	30.174	0.154	0.154	0.000	0.000	0.000	0.000
27	A	20	ARG	1	0.930	0.988	28.385	-10.002	-10.002	0.000	0.000	0.000	0.000
28	A	21	ALA	0	-0.029	-0.015	28.649	0.340	0.340	0.000	0.000	0.000	0.000
29	A	22	GLN	0	-0.028	-0.016	29.536	0.465	0.465	0.000	0.000	0.000	0.000
30	A	23	ILE	0	0.028	0.009	24.027	0.161	0.161	0.000	0.000	0.000	0.000
31	A	24	GLN	0	0.012	0.007	24.876	0.611	0.611	0.000	0.000	0.000	0.000
32	A	25	MET	0	-0.096	-0.035	26.270	0.174	0.174	0.000	0.000	0.000	0.000
33	A	26	GLN	0	-0.037	-0.002	24.648	0.020	0.020	0.000	0.000	0.000	0.000
34	A	27	LYS	1	0.964	1.027	21.871	-12.202	-12.202	0.000	0.000	0.000	0.000
35	A	28	PRO	0	-0.002	-0.013	17.156	-0.281	-0.281	0.000	0.000	0.000	0.000
36	A	29	LEU	0	0.012	-0.013	15.861	0.756	0.756	0.000	0.000	0.000	0.000
37	A	30	PRO	0	-0.001	0.015	19.942	-0.586	-0.586	0.000	0.000	0.000	0.000
38	A	31	LYS	1	0.953	0.946	23.154	-10.776	-10.776	0.000	0.000	0.000	0.000
39	A	32	ARG	1	0.725	0.851	25.205	-11.773	-11.773	0.000	0.000	0.000	0.000
40	A	33	PHE	0	-0.019	-0.002	23.404	-0.473	-0.473	0.000	0.000	0.000	0.000
41	A	34	TYR	0	-0.050	-0.057	23.476	-0.192	-0.192	0.000	0.000	0.000	0.000
42	A	35	LYS	1	0.875	0.935	29.462	-8.983	-8.983	0.000	0.000	0.000	0.000
43	A	36	ASP	-1	-0.895	-0.953	30.606	9.463	9.463	0.000	0.000	0.000	0.000
44	A	37	VAL	0	-0.006	0.004	25.011	0.080	0.080	0.000	0.000	0.000	0.000
45	A	38	THR	0	-0.048	-0.024	28.427	-0.202	-0.202	0.000	0.000	0.000	0.000
46	A	39	VAL	0	0.021	0.014	26.425	0.254	0.254	0.000	0.000	0.000	0.000
47	A	40	ALA	0	-0.026	-0.009	28.620	-0.378	-0.378	0.000	0.000	0.000	0.000
48	A	41	ASP	-1	-0.886	-0.944	29.262	9.459	9.459	0.000	0.000	0.000	0.000
49	A	42	VAL	0	-0.056	-0.024	27.298	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	43	GLU	-1	-0.927	-0.960	30.634	8.220	8.220	0.000	0.000	0.000	0.000
51	A	44	GLU	-1	-0.977	-0.989	30.288	9.175	9.175	0.000	0.000	0.000	0.000
52	A	45	GLY	0	-0.029	-0.014	30.179	-0.027	-0.027	0.000	0.000	0.000	0.000
53	A	46	GLY	0	-0.025	-0.014	26.805	0.278	0.278	0.000	0.000	0.000	0.000
54	A	47	PHE	0	-0.036	-0.019	25.793	-0.361	-0.361	0.000	0.000	0.000	0.000
55	A	48	THR	0	0.007	0.006	24.863	0.458	0.458	0.000	0.000	0.000	0.000
56	A	49	ILE	0	-0.003	-0.004	22.714	-0.172	-0.172	0.000	0.000	0.000	0.000
57	A	50	LEU	0	-0.045	-0.022	25.686	-0.089	-0.089	0.000	0.000	0.000	0.000
58	A	51	LEU	0	-0.002	0.001	24.267	0.062	0.062	0.000	0.000	0.000	0.000
59	A	52	ASP	-1	-0.801	-0.899	28.606	9.628	9.628	0.000	0.000	0.000	0.000
60	A	53	GLY	0	-0.010	-0.009	31.787	-0.300	-0.300	0.000	0.000	0.000	0.000
61	A	54	LYS	1	0.906	0.943	30.638	-9.354	-9.354	0.000	0.000	0.000	0.000
62	A	55	PRO	0	0.037	0.026	28.015	0.255	0.255	0.000	0.000	0.000	0.000
63	A	56	LEU	0	-0.001	0.015	21.257	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	57	ARG	1	0.835	0.889	23.091	-11.339	-11.339	0.000	0.000	0.000	0.000
65	A	58	THR	0	-0.004	-0.003	18.103	0.010	0.010	0.000	0.000	0.000	0.000
66	A	59	PRO	0	0.085	0.044	15.542	-0.631	-0.631	0.000	0.000	0.000	0.000
67	A	60	ALA	0	-0.078	-0.014	18.359	-0.651	-0.651	0.000	0.000	0.000	0.000
68	A	61	LYS	1	0.838	0.923	20.023	-13.806	-13.806	0.000	0.000	0.000	0.000
69	A	62	LYS	1	0.932	0.981	19.545	-14.581	-14.581	0.000	0.000	0.000	0.000
70	A	63	PRO	0	0.005	-0.009	22.967	0.135	0.135	0.000	0.000	0.000	0.000
71	A	64	LEU	0	0.041	0.038	18.562	0.293	0.293	0.000	0.000	0.000	0.000
72	A	65	VAL	0	0.006	0.007	21.810	-0.343	-0.343	0.000	0.000	0.000	0.000
73	A	66	ALA	0	0.004	-0.003	21.300	0.597	0.597	0.000	0.000	0.000	0.000
74	A	67	PRO	0	0.023	-0.001	21.175	-0.593	-0.593	0.000	0.000	0.000	0.000
75	A	68	SER	0	-0.014	-0.015	22.960	-0.402	-0.402	0.000	0.000	0.000	0.000
76	A	69	ARG	1	0.976	0.987	24.680	-9.955	-9.955	0.000	0.000	0.000	0.000
77	A	70	ALA	0	-0.016	-0.007	23.782	0.117	0.117	0.000	0.000	0.000	0.000
78	A	71	LEU	0	0.056	0.038	17.585	0.313	0.313	0.000	0.000	0.000	0.000
79	A	72	ALA	0	0.015	0.012	21.016	0.417	0.417	0.000	0.000	0.000	0.000
80	A	73	ASP	-1	-0.831	-0.937	23.343	11.321	11.321	0.000	0.000	0.000	0.000
81	A	74	LEU	0	-0.024	0.009	18.423	0.249	0.249	0.000	0.000	0.000	0.000
82	A	75	LEU	0	-0.030	-0.023	17.515	0.359	0.359	0.000	0.000	0.000	0.000
83	A	76	ARG	1	0.778	0.871	20.466	-11.503	-11.503	0.000	0.000	0.000	0.000
84	A	77	ASP	-1	-0.851	-0.940	22.008	12.408	12.408	0.000	0.000	0.000	0.000
85	A	78	GLU	-1	-0.759	-0.848	15.420	19.240	19.240	0.000	0.000	0.000	0.000
86	A	79	TRP	0	0.023	-0.006	19.104	-0.107	-0.107	0.000	0.000	0.000	0.000
87	A	80	ASP	-1	-0.812	-0.862	21.846	11.039	11.039	0.000	0.000	0.000	0.000
88	A	81	ALA	0	-0.034	-0.013	20.629	-0.513	-0.513	0.000	0.000	0.000	0.000
89	A	82	GLN	0	0.017	0.031	18.039	0.420	0.420	0.000	0.000	0.000	0.000
90	A	83	LYS	1	0.862	0.927	22.293	-12.486	-12.486	0.000	0.000	0.000	0.000
91	A	84	GLU	-1	-0.926	-0.960	23.990	11.444	11.444	0.000	0.000	0.000	0.000
92	A	85	VAL	0	-0.030	-0.022	20.084	-0.330	-0.330	0.000	0.000	0.000	0.000
93	A	86	VAL	0	-0.006	0.006	18.890	0.435	0.435	0.000	0.000	0.000	0.000
94	A	87	ASN	0	0.046	0.006	14.983	0.996	0.996	0.000	0.000	0.000	0.000
95	A	88	PRO	0	0.068	0.020	12.690	0.504	0.504	0.000	0.000	0.000	0.000
96	A	89	VAL	0	0.003	0.020	9.807	1.484	1.484	0.000	0.000	0.000	0.000
97	A	90	VAL	0	-0.024	-0.007	11.061	1.716	1.716	0.000	0.000	0.000	0.000
98	A	91	MET	0	-0.063	-0.021	13.041	-1.673	-1.673	0.000	0.000	0.000	0.000
99	A	92	PRO	0	0.052	0.024	10.022	0.253	0.253	0.000	0.000	0.000	0.000
100	A	93	VAL	0	0.018	0.015	11.628	0.296	0.296	0.000	0.000	0.000	0.000
101	A	94	SER	0	-0.031	-0.034	14.128	-0.508	-0.508	0.000	0.000	0.000	0.000
102	A	95	ARG	1	0.696	0.844	7.947	-30.463	-30.463	0.000	0.000	0.000	0.000
103	A	96	HIS	0	0.007	0.029	8.356	1.149	1.149	0.000	0.000	0.000	0.000
104	A	97	VAL	0	0.021	0.007	11.334	-0.506	-0.506	0.000	0.000	0.000	0.000
105	A	98	ASN	0	0.038	0.004	13.604	-1.522	-1.522	0.000	0.000	0.000	0.000
106	A	99	THR	0	0.010	0.018	9.002	-0.207	-0.207	0.000	0.000	0.000	0.000
107	A	100	ALA	0	-0.024	-0.005	12.043	-0.568	-0.568	0.000	0.000	0.000	0.000
108	A	101	ILE	0	-0.026	-0.008	14.129	-0.823	-0.823	0.000	0.000	0.000	0.000
109	A	102	ASP	-1	-0.855	-0.940	15.363	15.198	15.198	0.000	0.000	0.000	0.000
110	A	103	GLY	0	-0.032	-0.014	13.034	-0.434	-0.434	0.000	0.000	0.000	0.000
111	A	104	ILE	0	0.015	0.011	10.716	-0.579	-0.579	0.000	0.000	0.000	0.000
112	A	105	ALA	0	-0.045	-0.033	14.471	-0.738	-0.738	0.000	0.000	0.000	0.000
113	A	106	SER	0	-0.100	-0.043	17.571	-0.670	-0.670	0.000	0.000	0.000	0.000
114	A	107	ASP	-1	-0.895	-0.956	16.484	13.788	13.788	0.000	0.000	0.000	0.000
115	A	108	THR	0	0.006	-0.005	15.567	0.650	0.650	0.000	0.000	0.000	0.000
116	A	109	GLN	0	0.021	0.012	15.532	0.708	0.708	0.000	0.000	0.000	0.000
117	A	110	ALA	0	0.060	0.050	12.847	0.434	0.434	0.000	0.000	0.000	0.000
118	A	111	VAL	0	0.001	-0.010	9.489	0.933	0.933	0.000	0.000	0.000	0.000
119	A	112	PHE	0	0.012	0.019	11.449	0.667	0.667	0.000	0.000	0.000	0.000
120	A	113	GLU	-1	-0.932	-0.991	13.609	14.883	14.883	0.000	0.000	0.000	0.000
121	A	114	ASP	-1	-0.890	-0.927	7.008	26.658	26.658	0.000	0.000	0.000	0.000
122	A	115	ILE	0	0.020	0.013	9.590	0.548	0.548	0.000	0.000	0.000	0.000
123	A	116	LEU	0	-0.007	-0.004	10.744	-0.320	-0.320	0.000	0.000	0.000	0.000
124	A	117	ARG	1	0.897	0.962	9.770	-20.504	-20.504	0.000	0.000	0.000	0.000
125	A	118	PHE	0	0.024	-0.001	4.858	0.106	0.106	0.000	0.000	0.000	0.000
126	A	119	SER	0	-0.060	-0.045	10.821	-0.729	-0.729	0.000	0.000	0.000	0.000
127	A	120	SER	0	-0.053	-0.041	14.173	-1.159	-1.159	0.000	0.000	0.000	0.000
128	A	121	SER	0	-0.116	-0.056	13.040	-0.486	-0.486	0.000	0.000	0.000	0.000
129	A	122	ASP	-1	-0.731	-0.850	12.757	20.189	20.189	0.000	0.000	0.000	0.000
130	A	123	LEU	0	0.030	0.014	11.727	-0.911	-0.911	0.000	0.000	0.000	0.000
131	A	124	LEU	0	0.011	0.009	13.601	-0.706	-0.706	0.000	0.000	0.000	0.000
132	A	125	CYS	0	-0.056	-0.024	16.741	-1.016	-1.016	0.000	0.000	0.000	0.000
133	A	126	TYR	0	-0.080	-0.021	16.657	-1.067	-1.067	0.000	0.000	0.000	0.000
134	A	127	ARG	1	0.854	0.925	18.633	-13.160	-13.160	0.000	0.000	0.000	0.000
135	A	128	ALA	0	-0.021	-0.026	21.378	0.026	0.026	0.000	0.000	0.000	0.000
136	A	129	GLY	0	-0.010	-0.002	22.614	-0.403	-0.403	0.000	0.000	0.000	0.000
137	A	130	ASP	-1	-0.938	-0.954	25.109	11.007	11.007	0.000	0.000	0.000	0.000
138	A	131	PRO	0	-0.015	-0.024	24.203	0.426	0.426	0.000	0.000	0.000	0.000
139	A	132	GLU	-1	-0.864	-0.964	26.725	10.676	10.676	0.000	0.000	0.000	0.000
140	A	133	ALA	0	-0.036	-0.010	27.472	0.045	0.045	0.000	0.000	0.000	0.000
141	A	134	LEU	0	-0.015	0.020	20.063	0.130	0.130	0.000	0.000	0.000	0.000
142	A	135	VAL	0	0.057	0.042	23.761	0.397	0.397	0.000	0.000	0.000	0.000
143	A	136	ALA	0	-0.033	-0.015	25.718	0.092	0.092	0.000	0.000	0.000	0.000
144	A	137	ARG	1	0.905	0.947	22.083	-13.205	-13.205	0.000	0.000	0.000	0.000
145	A	138	GLN	0	0.024	0.019	19.347	-0.400	-0.400	0.000	0.000	0.000	0.000
146	A	139	THR	0	-0.053	-0.055	22.672	0.255	0.255	0.000	0.000	0.000	0.000
147	A	140	ASP	-1	-0.972	-0.971	25.354	10.878	10.878	0.000	0.000	0.000	0.000
148	A	141	TYR	0	-0.059	-0.049	21.547	-0.102	-0.102	0.000	0.000	0.000	0.000
149	A	142	TRP	0	-0.007	-0.017	16.096	0.191	0.191	0.000	0.000	0.000	0.000
150	A	143	ASP	-1	-0.857	-0.918	21.313	12.240	12.240	0.000	0.000	0.000	0.000
151	A	144	PRO	0	0.030	0.032	23.954	-0.162	-0.162	0.000	0.000	0.000	0.000
152	A	145	VAL	0	0.054	0.025	18.193	-0.148	-0.148	0.000	0.000	0.000	0.000
153	A	146	LEU	0	-0.003	-0.006	19.582	0.023	0.023	0.000	0.000	0.000	0.000
154	A	147	ASP	-1	-0.936	-0.975	22.201	10.610	10.610	0.000	0.000	0.000	0.000
155	A	148	TRP	0	0.009	0.011	19.348	-0.094	-0.094	0.000	0.000	0.000	0.000
156	A	149	ALA	0	0.040	0.018	20.804	-0.271	-0.271	0.000	0.000	0.000	0.000
157	A	150	THR	0	-0.081	-0.034	22.759	-0.490	-0.490	0.000	0.000	0.000	0.000
158	A	151	ASN	0	-0.048	-0.042	25.767	-0.582	-0.582	0.000	0.000	0.000	0.000
159	A	152	VAL	0	-0.056	-0.023	24.893	-0.378	-0.378	0.000	0.000	0.000	0.000
160	A	153	LEU	0	-0.037	-0.015	20.520	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	154	GLY	0	-0.033	0.004	24.750	-0.088	-0.088	0.000	0.000	0.000	0.000
162	A	155	ALA	0	-0.045	-0.017	21.573	-0.106	-0.106	0.000	0.000	0.000	0.000
163	A	156	ARG	1	0.934	0.948	23.168	-9.620	-9.620	0.000	0.000	0.000	0.000
164	A	157	PHE	0	0.009	0.003	18.261	-0.144	-0.144	0.000	0.000	0.000	0.000
165	A	158	ILE	0	-0.067	-0.039	22.339	-0.405	-0.405	0.000	0.000	0.000	0.000
166	A	159	LEU	0	0.049	0.028	21.753	0.540	0.540	0.000	0.000	0.000	0.000
167	A	160	VAL	0	-0.038	-0.032	20.540	-0.537	-0.537	0.000	0.000	0.000	0.000
168	A	161	GLU	-1	-0.887	-0.929	22.027	11.430	11.430	0.000	0.000	0.000	0.000
169	A	162	GLY	0	-0.008	-0.011	22.595	-0.097	-0.097	0.000	0.000	0.000	0.000
170	A	163	VAL	0	0.013	-0.003	21.316	0.579	0.579	0.000	0.000	0.000	0.000
171	A	164	MET	0	-0.105	-0.040	22.801	-0.576	-0.576	0.000	0.000	0.000	0.000
172	A	165	HIS	0	0.074	0.061	18.885	-0.721	-0.721	0.000	0.000	0.000	0.000
173	A	166	ARG	1	0.885	0.909	23.002	-10.624	-10.624	0.000	0.000	0.000	0.000
174	A	167	ASP	-1	-0.898	-0.931	21.040	12.901	12.901	0.000	0.000	0.000	0.000
175	A	168	GLN	0	0.032	0.026	18.766	-0.894	-0.894	0.000	0.000	0.000	0.000
176	A	169	PRO	0	0.005	0.004	21.869	-0.193	-0.193	0.000	0.000	0.000	0.000
177	A	170	ARG	1	0.969	0.958	23.412	-10.641	-10.641	0.000	0.000	0.000	0.000
178	A	171	GLU	-1	-0.935	-0.974	23.982	9.704	9.704	0.000	0.000	0.000	0.000
179	A	172	ALA	0	0.017	0.029	22.202	-0.021	-0.021	0.000	0.000	0.000	0.000
180	A	173	ILE	0	0.039	0.021	17.989	0.167	0.167	0.000	0.000	0.000	0.000
181	A	174	ALA	0	-0.026	-0.016	20.445	0.169	0.169	0.000	0.000	0.000	0.000
182	A	175	ALA	0	0.010	0.011	23.007	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	176	PHE	0	0.035	0.014	14.614	-0.072	-0.072	0.000	0.000	0.000	0.000
184	A	177	ALA	0	0.003	-0.017	18.830	0.320	0.320	0.000	0.000	0.000	0.000
185	A	178	VAL	0	-0.054	-0.019	19.853	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	179	THR	0	0.026	0.007	20.268	-0.247	-0.247	0.000	0.000	0.000	0.000
187	A	180	LEU	0	0.026	0.016	14.231	0.047	0.047	0.000	0.000	0.000	0.000
188	A	181	LYS	1	0.943	0.973	18.256	-11.886	-11.886	0.000	0.000	0.000	0.000
189	A	182	LYS	1	0.822	0.929	20.866	-12.545	-12.545	0.000	0.000	0.000	0.000
190	A	183	TYR	0	-0.094	-0.087	17.119	-0.089	-0.089	0.000	0.000	0.000	0.000
191	A	184	ASP	-1	-0.911	-0.945	17.352	14.019	14.019	0.000	0.000	0.000	0.000
192	A	185	THR	0	-0.033	-0.014	18.380	-0.161	-0.161	0.000	0.000	0.000	0.000
193	A	186	PRO	0	0.027	0.014	15.897	0.736	0.736	0.000	0.000	0.000	0.000
194	A	187	ILE	0	0.013	-0.012	14.316	1.072	1.072	0.000	0.000	0.000	0.000
195	A	188	ALA	0	0.010	0.021	14.117	0.954	0.954	0.000	0.000	0.000	0.000
196	A	189	LEU	0	0.030	0.008	12.813	1.000	1.000	0.000	0.000	0.000	0.000
197	A	190	ALA	0	-0.030	-0.016	10.074	1.618	1.618	0.000	0.000	0.000	0.000
198	A	191	ALA	0	-0.026	-0.007	9.115	2.235	2.235	0.000	0.000	0.000	0.000
199	A	192	LEU	0	0.066	0.017	9.857	1.626	1.626	0.000	0.000	0.000	0.000
200	A	193	HIS	0	-0.034	-0.014	3.950	1.911	2.262	0.005	-0.158	-0.199	0.001
201	A	194	THR	0	-0.031	-0.047	5.166	3.829	3.829	0.000	0.000	0.000	0.000
202	A	195	MET	0	0.006	-0.009	5.858	1.618	1.618	0.000	0.000	0.000	0.000
203	A	196	THR	0	-0.011	0.005	7.443	-1.579	-1.579	0.000	0.000	0.000	0.000
204	A	197	SER	0	-0.068	-0.030	2.423	1.534	2.522	0.689	-0.625	-1.052	-0.002
205	A	198	LEU	0	-0.056	-0.039	2.637	2.525	3.403	0.334	-0.212	-0.999	-0.001
206	A	199	THR	0	-0.011	0.007	5.153	-0.108	-0.048	-0.001	-0.003	-0.056	0.000
207	A	200	GLY	0	-0.008	0.001	6.992	-0.601	-0.601	0.000	0.000	0.000	0.000
208	A	201	SER	0	-0.013	-0.015	8.082	-2.387	-2.387	0.000	0.000	0.000	0.000
209	A	202	ALA	0	0.028	0.008	10.963	0.223	0.223	0.000	0.000	0.000	0.000
210	A	203	ILE	0	-0.038	-0.021	11.819	-0.738	-0.738	0.000	0.000	0.000	0.000
211	A	204	LEU	0	0.063	0.034	12.562	-0.734	-0.734	0.000	0.000	0.000	0.000
212	A	205	ALA	0	-0.047	-0.006	10.727	-0.430	-0.430	0.000	0.000	0.000	0.000
213	A	206	LEU	0	-0.023	-0.029	12.595	-0.824	-0.824	0.000	0.000	0.000	0.000
214	A	207	ALA	0	0.010	0.014	15.875	-0.579	-0.579	0.000	0.000	0.000	0.000
215	A	208	LEU	0	-0.029	-0.026	13.458	-0.428	-0.428	0.000	0.000	0.000	0.000
216	A	209	ALA	0	-0.058	-0.036	15.861	-0.477	-0.477	0.000	0.000	0.000	0.000
217	A	210	GLU	-1	-0.874	-0.901	17.518	12.161	12.161	0.000	0.000	0.000	0.000
218	A	211	GLY	0	-0.054	-0.019	20.076	-0.708	-0.708	0.000	0.000	0.000	0.000
219	A	212	GLU	-1	-0.996	-0.985	21.002	11.762	11.762	0.000	0.000	0.000	0.000
220	A	213	LEU	0	0.005	0.010	17.902	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	214	THR	0	-0.015	-0.010	19.822	0.364	0.364	0.000	0.000	0.000	0.000
222	A	215	LEU	0	0.029	-0.023	13.151	0.571	0.571	0.000	0.000	0.000	0.000
223	A	216	GLU	-1	-0.980	-0.977	16.238	16.188	16.188	0.000	0.000	0.000	0.000
224	A	217	GLU	-1	-0.870	-0.938	17.706	14.505	14.505	0.000	0.000	0.000	0.000
225	A	218	ALA	0	0.052	0.023	14.465	0.521	0.521	0.000	0.000	0.000	0.000
226	A	219	TRP	0	-0.055	-0.032	7.846	2.058	2.058	0.000	0.000	0.000	0.000
227	A	220	ALA	0	0.052	0.020	13.957	1.103	1.103	0.000	0.000	0.000	0.000
228	A	221	LEU	0	-0.040	0.003	16.360	-0.324	-0.324	0.000	0.000	0.000	0.000
229	A	222	ALA	0	0.024	-0.001	11.367	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	223	HIS	0	-0.081	-0.058	9.667	2.600	2.600	0.000	0.000	0.000	0.000
231	A	224	LEU	0	0.025	0.028	13.318	-0.890	-0.890	0.000	0.000	0.000	0.000
232	A	225	ASP	-1	-0.868	-0.943	14.892	17.478	17.478	0.000	0.000	0.000	0.000
233	A	226	GLU	-1	-0.916	-0.969	11.076	24.293	24.293	0.000	0.000	0.000	0.000
234	A	227	ASP	-1	-0.804	-0.907	15.044	19.187	19.187	0.000	0.000	0.000	0.000
235	A	228	TRP	0	-0.031	-0.003	17.634	-1.126	-1.126	0.000	0.000	0.000	0.000
236	A	229	THR	0	-0.011	-0.020	17.522	-0.912	-0.912	0.000	0.000	0.000	0.000
237	A	230	ALA	0	-0.025	0.002	17.880	-0.635	-0.635	0.000	0.000	0.000	0.000
238	A	231	GLU	-1	-0.931	-0.954	19.779	12.010	12.010	0.000	0.000	0.000	0.000
239	A	232	GLN	0	-0.015	0.002	22.436	-1.038	-1.038	0.000	0.000	0.000	0.000
240	A	233	TRP	0	-0.130	-0.085	21.256	-0.511	-0.511	0.000	0.000	0.000	0.000
241	A	234	GLY	0	-0.061	-0.019	22.063	-0.340	-0.340	0.000	0.000	0.000	0.000
242	A	235	GLU	-1	-0.970	-1.005	17.758	17.419	17.419	0.000	0.000	0.000	0.000
243	A	236	ASP	-1	-0.875	-0.934	13.723	22.290	22.290	0.000	0.000	0.000	0.000
244	A	237	GLU	-1	-0.954	-0.992	14.677	18.358	18.358	0.000	0.000	0.000	0.000
245	A	238	GLU	-1	-0.953	-0.978	10.696	29.551	29.551	0.000	0.000	0.000	0.000
246	A	239	ALA	0	0.011	0.005	10.246	3.157	3.157	0.000	0.000	0.000	0.000
247	A	240	LEU	0	-0.006	-0.017	10.128	3.367	3.367	0.000	0.000	0.000	0.000
248	A	241	GLU	-1	-0.916	-0.939	11.119	24.022	24.022	0.000	0.000	0.000	0.000
249	A	242	ARG	1	0.925	0.957	5.801	-39.222	-39.222	0.000	0.000	0.000	0.000
250	A	243	ARG	1	0.878	0.966	6.961	-19.766	-19.766	0.000	0.000	0.000	0.000
251	A	244	ALA	0	0.014	-0.007	9.001	0.516	0.516	0.000	0.000	0.000	0.000
252	A	245	VAL	0	-0.042	-0.018	6.667	-1.710	-1.710	0.000	0.000	0.000	0.000
253	A	246	ARG	1	0.961	0.977	3.352	-57.256	-56.039	0.064	-0.515	-0.766	0.005
254	A	247	LEU	0	0.012	0.009	6.859	-1.569	-1.569	0.000	0.000	0.000	0.000
255	A	248	ILE	0	-0.047	-0.012	9.803	-2.566	-2.566	0.000	0.000	0.000	0.000
256	A	249	ASP	-1	-0.771	-0.899	6.262	33.606	33.606	0.000	0.000	0.000	0.000
257	A	250	MET	0	0.007	0.038	8.313	-1.001	-1.001	0.000	0.000	0.000	0.000
258	A	251	ARG	1	0.984	0.991	9.485	-20.666	-20.666	0.000	0.000	0.000	0.000
259	A	252	ALA	0	-0.058	-0.024	11.395	-1.676	-1.676	0.000	0.000	0.000	0.000
260	A	253	ALA	0	-0.010	0.002	9.696	-1.503	-1.503	0.000	0.000	0.000	0.000
261	A	254	LEU	0	0.112	0.043	11.807	-0.977	-0.977	0.000	0.000	0.000	0.000
262	A	255	ASN	0	0.008	0.006	14.823	-1.382	-1.382	0.000	0.000	0.000	0.000
263	A	256	VAL	0	-0.015	-0.009	13.855	-1.134	-1.134	0.000	0.000	0.000	0.000
264	A	257	LEU	0	0.026	0.019	15.063	-1.037	-1.037	0.000	0.000	0.000	0.000
265	A	258	GLU	-1	-0.910	-0.958	16.947	13.906	13.906	0.000	0.000	0.000	0.000
266	A	259	SER	0	-0.102	-0.057	19.206	-0.992	-0.992	0.000	0.000	0.000	0.000
267	A	260	LEU	0	-0.041	-0.023	17.697	-0.707	-0.707	0.000	0.000	0.000	0.000
268	A	261	LYS	1	0.896	0.968	21.866	-12.515	-12.515	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-6:GLU)