FMO DATABASE

FMODB ID: R8L48

Calculation Name: 3ABH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ABH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UNF0

Base Structure: X-ray

Registration Date: 2023-09-23

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3186560.278867
FMO2-HF: Nuclear repulsion	3065630.684596
FMO2-HF: Total energy	-120929.594272
FMO2-MP2: Total energy	-121277.418027

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:16:ASP)

Summations of interaction energy for fragment #1(A:16:ASP)

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.
-134.977	-132.803	5.544	-3.273	-4.445	0.019

Interaction energy analysis for fragmet #1(A:16:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.966 / q_NPA : -0.985

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	18	PHE	0	0.002	-0.011	3.799	-4.180	-2.149	-0.018	-1.021	-0.992	0.005
4	A	19	TRP	0	0.005	0.009	6.607	-3.058	-3.058	0.000	0.000	0.000	0.000
5	A	20	GLU	-1	-0.921	-0.941	2.108	36.091	36.199	2.507	-1.059	-1.557	0.000
6	A	21	VAL	0	-0.017	-0.030	5.384	-2.135	-2.105	-0.001	-0.001	-0.028	0.000
7	A	22	GLY	0	0.013	0.002	7.696	1.250	1.250	0.000	0.000	0.000	0.000
8	A	23	ASN	0	-0.053	-0.018	2.440	-13.678	-13.673	3.056	-1.192	-1.868	0.014
9	A	24	TYR	0	-0.001	0.007	6.834	1.276	1.276	0.000	0.000	0.000	0.000
10	A	25	LYS	1	0.909	0.935	6.443	-35.617	-35.617	0.000	0.000	0.000	0.000
11	A	26	ARG	1	0.883	0.949	8.159	-26.380	-26.380	0.000	0.000	0.000	0.000
12	A	27	THR	0	0.019	0.006	10.185	-0.889	-0.889	0.000	0.000	0.000	0.000
13	A	28	VAL	0	0.028	0.018	12.842	-1.514	-1.514	0.000	0.000	0.000	0.000
14	A	29	LYS	1	0.852	0.909	12.876	-21.132	-21.132	0.000	0.000	0.000	0.000
15	A	30	ARG	1	0.823	0.917	14.661	-19.612	-19.612	0.000	0.000	0.000	0.000
16	A	31	ILE	0	0.004	0.019	16.298	-0.957	-0.957	0.000	0.000	0.000	0.000
17	A	32	ASP	-1	-0.847	-0.914	18.501	14.218	14.218	0.000	0.000	0.000	0.000
18	A	33	ASP	-1	-0.829	-0.925	16.040	18.254	18.254	0.000	0.000	0.000	0.000
19	A	34	GLY	0	0.062	0.032	19.667	-0.526	-0.526	0.000	0.000	0.000	0.000
20	A	35	HIS	1	0.919	0.965	22.000	-12.231	-12.231	0.000	0.000	0.000	0.000
21	A	36	ARG	1	0.821	0.889	20.941	-14.466	-14.466	0.000	0.000	0.000	0.000
22	A	37	LEU	0	0.008	0.008	20.694	-0.354	-0.354	0.000	0.000	0.000	0.000
23	A	38	CYS	0	-0.049	-0.009	24.641	-0.440	-0.440	0.000	0.000	0.000	0.000
24	A	39	SER	0	-0.025	-0.028	27.428	-0.376	-0.376	0.000	0.000	0.000	0.000
25	A	40	ASP	-1	-0.808	-0.877	24.868	12.427	12.427	0.000	0.000	0.000	0.000
26	A	41	LEU	0	0.006	0.007	28.247	-0.341	-0.341	0.000	0.000	0.000	0.000
27	A	42	MET	0	-0.024	0.001	30.220	-0.282	-0.282	0.000	0.000	0.000	0.000
28	A	43	ASN	0	0.022	0.001	30.569	-0.629	-0.629	0.000	0.000	0.000	0.000
29	A	44	CYS	0	-0.012	0.016	30.963	-0.271	-0.271	0.000	0.000	0.000	0.000
30	A	45	LEU	0	0.064	0.024	33.076	-0.277	-0.277	0.000	0.000	0.000	0.000
31	A	46	HIS	0	0.008	-0.016	36.002	-0.386	-0.386	0.000	0.000	0.000	0.000
32	A	47	GLU	-1	-0.953	-0.991	34.432	9.093	9.093	0.000	0.000	0.000	0.000
33	A	48	ARG	1	0.870	0.927	37.268	-8.290	-8.290	0.000	0.000	0.000	0.000
34	A	49	ALA	0	0.014	-0.005	38.894	-0.257	-0.257	0.000	0.000	0.000	0.000
35	A	50	ARG	1	0.867	0.932	37.479	-8.542	-8.542	0.000	0.000	0.000	0.000
36	A	51	ILE	0	0.015	0.009	39.179	-0.208	-0.208	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.783	-0.848	42.716	7.248	7.248	0.000	0.000	0.000	0.000
38	A	53	LYS	1	0.955	0.971	45.102	-6.622	-6.622	0.000	0.000	0.000	0.000
39	A	54	ALA	0	-0.026	-0.009	46.178	-0.184	-0.184	0.000	0.000	0.000	0.000
40	A	55	TYR	0	0.035	0.019	47.407	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	56	ALA	0	0.049	0.026	49.135	-0.142	-0.142	0.000	0.000	0.000	0.000
42	A	57	GLN	0	-0.096	-0.049	50.917	-0.085	-0.085	0.000	0.000	0.000	0.000
43	A	58	GLN	0	0.026	0.001	50.244	-0.121	-0.121	0.000	0.000	0.000	0.000
44	A	59	LEU	0	-0.004	0.016	52.419	-0.129	-0.129	0.000	0.000	0.000	0.000
45	A	60	THR	0	-0.024	-0.023	55.106	-0.148	-0.148	0.000	0.000	0.000	0.000
46	A	61	GLU	-1	-0.918	-0.951	55.592	5.750	5.750	0.000	0.000	0.000	0.000
47	A	62	TRP	0	-0.015	-0.003	57.559	-0.121	-0.121	0.000	0.000	0.000	0.000
48	A	63	ALA	0	0.051	0.020	59.367	-0.109	-0.109	0.000	0.000	0.000	0.000
49	A	64	ARG	1	0.936	0.969	59.093	-5.497	-5.497	0.000	0.000	0.000	0.000
50	A	65	ARG	1	0.940	0.967	61.767	-5.217	-5.217	0.000	0.000	0.000	0.000
51	A	66	TRP	0	0.025	-0.006	61.721	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	67	ARG	1	0.887	0.950	64.331	-5.042	-5.042	0.000	0.000	0.000	0.000
53	A	68	GLN	0	-0.008	0.002	67.248	-0.126	-0.126	0.000	0.000	0.000	0.000
54	A	69	LEU	0	-0.065	-0.038	66.067	-0.067	-0.067	0.000	0.000	0.000	0.000
55	A	70	VAL	0	-0.025	-0.012	68.333	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	71	GLU	-1	-0.873	-0.941	70.829	4.555	4.555	0.000	0.000	0.000	0.000
57	A	72	LYS	1	0.838	0.907	71.764	-4.587	-4.587	0.000	0.000	0.000	0.000
58	A	73	GLY	0	-0.011	0.018	73.706	-0.049	-0.049	0.000	0.000	0.000	0.000
59	A	74	PRO	0	-0.012	-0.021	74.918	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	75	GLN	0	-0.069	-0.022	73.512	-0.029	-0.029	0.000	0.000	0.000	0.000
61	A	76	TYR	0	0.037	0.011	75.700	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	77	GLY	0	0.041	0.021	77.184	0.014	0.014	0.000	0.000	0.000	0.000
63	A	78	THR	0	-0.043	-0.054	75.804	0.080	0.080	0.000	0.000	0.000	0.000
64	A	79	VAL	0	0.012	0.004	73.229	0.083	0.083	0.000	0.000	0.000	0.000
65	A	80	GLU	-1	-0.908	-0.942	72.254	4.450	4.450	0.000	0.000	0.000	0.000
66	A	81	LYS	1	0.918	0.952	71.295	-4.212	-4.212	0.000	0.000	0.000	0.000
67	A	82	ALA	0	0.024	0.027	69.588	0.079	0.079	0.000	0.000	0.000	0.000
68	A	83	TRP	0	-0.029	-0.009	66.015	0.071	0.071	0.000	0.000	0.000	0.000
69	A	84	MET	0	0.028	0.007	66.469	0.135	0.135	0.000	0.000	0.000	0.000
70	A	85	ALA	0	0.015	0.012	65.881	0.067	0.067	0.000	0.000	0.000	0.000
71	A	86	PHE	0	0.020	-0.006	61.176	0.106	0.106	0.000	0.000	0.000	0.000
72	A	87	MET	0	-0.050	-0.011	61.351	0.086	0.086	0.000	0.000	0.000	0.000
73	A	88	SER	0	-0.012	-0.003	61.676	0.053	0.053	0.000	0.000	0.000	0.000
74	A	89	GLU	-1	-0.839	-0.901	56.602	5.836	5.836	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.045	0.020	56.977	0.116	0.116	0.000	0.000	0.000	0.000
76	A	91	GLU	-1	-0.825	-0.898	56.533	5.311	5.311	0.000	0.000	0.000	0.000
77	A	92	ARG	1	0.795	0.870	57.132	-5.326	-5.326	0.000	0.000	0.000	0.000
78	A	93	VAL	0	0.016	0.003	52.255	0.143	0.143	0.000	0.000	0.000	0.000
79	A	94	SER	0	-0.041	-0.026	52.415	0.219	0.219	0.000	0.000	0.000	0.000
80	A	95	GLU	-1	-0.817	-0.888	52.390	5.719	5.719	0.000	0.000	0.000	0.000
81	A	96	LEU	0	0.014	0.021	50.884	0.115	0.115	0.000	0.000	0.000	0.000
82	A	97	HIS	1	0.868	0.914	46.656	-6.632	-6.632	0.000	0.000	0.000	0.000
83	A	98	LEU	0	-0.050	-0.014	47.629	0.182	0.182	0.000	0.000	0.000	0.000
84	A	99	GLU	-1	-0.903	-0.956	48.528	6.526	6.526	0.000	0.000	0.000	0.000
85	A	100	VAL	0	0.010	0.026	43.391	0.159	0.159	0.000	0.000	0.000	0.000
86	A	101	LYS	1	0.928	0.971	43.875	-6.891	-6.891	0.000	0.000	0.000	0.000
87	A	102	ALA	0	-0.030	-0.034	44.112	0.155	0.155	0.000	0.000	0.000	0.000
88	A	103	SER	0	0.046	0.027	44.166	0.049	0.049	0.000	0.000	0.000	0.000
89	A	104	LEU	0	-0.017	-0.002	38.690	0.194	0.194	0.000	0.000	0.000	0.000
90	A	105	MET	0	-0.133	-0.050	38.488	0.235	0.235	0.000	0.000	0.000	0.000
91	A	106	ASN	0	-0.001	-0.016	41.494	0.149	0.149	0.000	0.000	0.000	0.000
92	A	107	ASP	-1	-0.861	-0.912	41.994	7.346	7.346	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.786	-0.901	37.292	8.464	8.464	0.000	0.000	0.000	0.000
94	A	109	PHE	0	-0.041	-0.022	36.018	0.313	0.313	0.000	0.000	0.000	0.000
95	A	110	GLU	-1	-0.747	-0.865	36.372	8.327	8.327	0.000	0.000	0.000	0.000
96	A	111	LYS	1	0.787	0.895	36.231	-8.540	-8.540	0.000	0.000	0.000	0.000
97	A	112	ILE	0	-0.008	-0.013	31.155	0.248	0.248	0.000	0.000	0.000	0.000
98	A	113	LYS	1	0.786	0.867	32.708	-7.911	-7.911	0.000	0.000	0.000	0.000
99	A	114	ASN	0	-0.044	-0.043	34.185	0.127	0.127	0.000	0.000	0.000	0.000
100	A	115	TRP	0	0.075	0.047	26.588	0.284	0.284	0.000	0.000	0.000	0.000
101	A	116	GLN	0	-0.004	-0.018	28.734	0.577	0.577	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.870	0.937	30.220	-8.447	-8.447	0.000	0.000	0.000	0.000
103	A	118	GLU	-1	-0.891	-0.937	32.840	8.848	8.848	0.000	0.000	0.000	0.000
104	A	119	ALA	0	-0.062	-0.016	27.707	0.108	0.108	0.000	0.000	0.000	0.000
105	A	120	PHE	0	-0.061	-0.038	22.969	0.436	0.436	0.000	0.000	0.000	0.000
106	A	121	HIS	1	0.848	0.901	27.958	-10.678	-10.678	0.000	0.000	0.000	0.000
107	A	122	LYS	1	0.919	0.965	26.122	-11.068	-11.068	0.000	0.000	0.000	0.000
108	A	123	GLN	0	0.046	0.021	26.861	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	124	MET	0	0.027	0.013	30.238	0.053	0.053	0.000	0.000	0.000	0.000
110	A	125	MET	0	-0.012	0.004	27.433	0.047	0.047	0.000	0.000	0.000	0.000
111	A	126	GLY	0	0.016	0.022	27.401	0.248	0.248	0.000	0.000	0.000	0.000
112	A	127	GLY	0	-0.048	-0.042	24.240	0.324	0.324	0.000	0.000	0.000	0.000
113	A	128	PHE	0	-0.015	-0.024	22.976	-0.668	-0.668	0.000	0.000	0.000	0.000
114	A	129	LYS	1	0.909	0.938	24.005	-10.665	-10.665	0.000	0.000	0.000	0.000
115	A	130	GLU	-1	-0.698	-0.838	23.555	11.720	11.720	0.000	0.000	0.000	0.000
116	A	131	THR	0	-0.069	-0.050	18.618	0.390	0.390	0.000	0.000	0.000	0.000
117	A	132	LYS	1	0.913	0.954	19.699	-12.912	-12.912	0.000	0.000	0.000	0.000
118	A	133	GLU	-1	-0.782	-0.865	21.580	11.850	11.850	0.000	0.000	0.000	0.000
119	A	134	ALA	0	0.022	0.026	17.761	0.247	0.247	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.833	-0.897	15.431	19.477	19.477	0.000	0.000	0.000	0.000
121	A	136	ASP	-1	-0.886	-0.947	17.601	14.000	14.000	0.000	0.000	0.000	0.000
122	A	137	GLY	0	-0.017	-0.010	19.787	-0.054	-0.054	0.000	0.000	0.000	0.000
123	A	138	PHE	0	0.049	0.002	14.133	0.246	0.246	0.000	0.000	0.000	0.000
124	A	139	ARG	1	0.832	0.914	15.691	-15.571	-15.571	0.000	0.000	0.000	0.000
125	A	140	LYS	1	0.905	0.940	16.671	-12.420	-12.420	0.000	0.000	0.000	0.000
126	A	141	ALA	0	0.031	0.034	16.761	-0.444	-0.444	0.000	0.000	0.000	0.000
127	A	142	GLN	0	0.063	0.016	9.599	-0.100	-0.100	0.000	0.000	0.000	0.000
128	A	143	LYS	1	0.886	0.954	15.054	-14.236	-14.236	0.000	0.000	0.000	0.000
129	A	144	PRO	0	0.042	0.014	17.467	0.003	0.003	0.000	0.000	0.000	0.000
130	A	145	TRP	0	0.076	0.034	9.171	-0.061	-0.061	0.000	0.000	0.000	0.000
131	A	146	ALA	0	0.045	0.021	13.275	0.304	0.304	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.794	0.889	14.222	-12.777	-12.777	0.000	0.000	0.000	0.000
133	A	148	LYS	1	0.832	0.895	17.112	-13.309	-13.309	0.000	0.000	0.000	0.000
134	A	149	LEU	0	0.064	0.039	9.839	-0.355	-0.355	0.000	0.000	0.000	0.000
135	A	150	LYS	1	0.946	0.961	14.410	-17.178	-17.178	0.000	0.000	0.000	0.000
136	A	151	GLU	-1	-0.823	-0.879	16.118	12.552	12.552	0.000	0.000	0.000	0.000
137	A	152	VAL	0	0.044	0.028	15.315	-0.434	-0.434	0.000	0.000	0.000	0.000
138	A	153	GLU	-1	-0.844	-0.928	12.744	19.360	19.360	0.000	0.000	0.000	0.000
139	A	154	ALA	0	-0.053	-0.023	16.147	-0.371	-0.371	0.000	0.000	0.000	0.000
140	A	155	ALA	0	-0.005	-0.005	19.759	-0.497	-0.497	0.000	0.000	0.000	0.000
141	A	156	LYS	1	0.881	0.945	12.449	-19.940	-19.940	0.000	0.000	0.000	0.000
142	A	157	LYS	1	0.927	0.962	14.927	-16.955	-16.955	0.000	0.000	0.000	0.000
143	A	158	ALA	0	0.006	0.005	20.271	-0.475	-0.475	0.000	0.000	0.000	0.000
144	A	159	HIS	0	0.035	0.020	22.145	-0.407	-0.407	0.000	0.000	0.000	0.000
145	A	160	HIS	0	-0.045	-0.043	19.195	-0.280	-0.280	0.000	0.000	0.000	0.000
146	A	161	ALA	0	-0.007	0.004	23.662	-0.318	-0.318	0.000	0.000	0.000	0.000
147	A	162	ALA	0	0.072	0.034	26.054	-0.336	-0.336	0.000	0.000	0.000	0.000
148	A	163	CYS	0	-0.054	-0.020	25.683	-0.237	-0.237	0.000	0.000	0.000	0.000
149	A	164	LYS	1	0.974	0.979	25.742	-11.172	-11.172	0.000	0.000	0.000	0.000
150	A	165	GLU	-1	-0.890	-0.947	28.452	8.878	8.878	0.000	0.000	0.000	0.000
151	A	166	GLU	-1	-0.734	-0.846	30.756	9.226	9.226	0.000	0.000	0.000	0.000
152	A	167	LYS	1	0.796	0.885	28.844	-10.476	-10.476	0.000	0.000	0.000	0.000
153	A	168	LEU	0	0.011	0.030	31.905	-0.112	-0.112	0.000	0.000	0.000	0.000
154	A	169	ALA	0	-0.009	-0.014	34.486	-0.240	-0.240	0.000	0.000	0.000	0.000
155	A	170	ILE	0	0.037	-0.005	34.353	-0.199	-0.199	0.000	0.000	0.000	0.000
156	A	171	SER	0	-0.014	-0.015	35.143	-0.156	-0.156	0.000	0.000	0.000	0.000
157	A	172	ARG	1	0.910	0.968	36.943	-8.040	-8.040	0.000	0.000	0.000	0.000
158	A	173	GLU	-1	-0.837	-0.889	40.737	6.802	6.802	0.000	0.000	0.000	0.000
159	A	174	ALA	0	0.041	0.015	41.473	-0.186	-0.186	0.000	0.000	0.000	0.000
160	A	175	ASN	0	-0.068	-0.043	40.900	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	176	SER	0	-0.005	-0.009	44.097	-0.134	-0.134	0.000	0.000	0.000	0.000
162	A	177	LYS	1	0.816	0.901	45.617	-6.907	-6.907	0.000	0.000	0.000	0.000
163	A	178	ALA	0	-0.028	-0.006	46.887	-0.116	-0.116	0.000	0.000	0.000	0.000
164	A	179	ASP	-1	-0.846	-0.932	48.716	5.997	5.997	0.000	0.000	0.000	0.000
165	A	180	PRO	0	-0.029	-0.022	50.606	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	181	SER	0	-0.057	-0.021	53.625	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	182	LEU	0	-0.041	-0.003	52.345	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	183	ASN	0	-0.021	-0.012	50.658	-0.176	-0.176	0.000	0.000	0.000	0.000
169	A	184	PRO	0	0.088	0.019	52.838	0.081	0.081	0.000	0.000	0.000	0.000
170	A	185	GLU	-1	-0.826	-0.895	52.472	5.836	5.836	0.000	0.000	0.000	0.000
171	A	186	GLN	0	-0.057	-0.040	49.819	0.085	0.085	0.000	0.000	0.000	0.000
172	A	187	LEU	0	0.032	0.042	48.256	0.156	0.156	0.000	0.000	0.000	0.000
173	A	188	LYS	1	0.919	0.938	47.162	-5.718	-5.718	0.000	0.000	0.000	0.000
174	A	189	LYS	1	0.870	0.949	45.163	-6.515	-6.515	0.000	0.000	0.000	0.000
175	A	190	LEU	0	-0.050	-0.028	40.916	0.187	0.187	0.000	0.000	0.000	0.000
176	A	191	GLN	0	0.019	-0.007	42.161	0.097	0.097	0.000	0.000	0.000	0.000
177	A	192	ASP	-1	-0.770	-0.855	42.615	6.855	6.855	0.000	0.000	0.000	0.000
178	A	193	LYS	1	0.869	0.915	38.522	-7.123	-7.123	0.000	0.000	0.000	0.000
179	A	194	ILE	0	0.044	0.021	37.653	0.239	0.239	0.000	0.000	0.000	0.000
180	A	195	GLU	-1	-0.938	-0.958	37.817	7.380	7.380	0.000	0.000	0.000	0.000
181	A	196	LYS	1	0.906	0.926	37.675	-6.926	-6.926	0.000	0.000	0.000	0.000
182	A	197	CYS	0	-0.011	0.015	33.866	0.145	0.145	0.000	0.000	0.000	0.000
183	A	198	LYS	1	0.862	0.925	32.010	-8.786	-8.786	0.000	0.000	0.000	0.000
184	A	199	GLN	0	0.065	0.047	33.871	0.149	0.149	0.000	0.000	0.000	0.000
185	A	200	ASP	-1	-0.838	-0.951	30.956	9.110	9.110	0.000	0.000	0.000	0.000
186	A	201	VAL	0	-0.072	-0.005	28.439	0.378	0.378	0.000	0.000	0.000	0.000
187	A	202	LEU	0	0.025	0.015	28.494	0.351	0.351	0.000	0.000	0.000	0.000
188	A	203	LYS	1	0.915	0.966	29.763	-8.353	-8.353	0.000	0.000	0.000	0.000
189	A	204	THR	0	-0.086	-0.070	25.472	0.350	0.350	0.000	0.000	0.000	0.000
190	A	205	LYS	1	0.864	0.953	24.383	-11.302	-11.302	0.000	0.000	0.000	0.000
191	A	206	GLU	-1	-0.837	-0.917	24.878	9.855	9.855	0.000	0.000	0.000	0.000
192	A	207	LYS	1	0.904	0.949	25.309	-10.262	-10.262	0.000	0.000	0.000	0.000
193	A	208	TYR	0	-0.019	-0.020	16.239	0.304	0.304	0.000	0.000	0.000	0.000
194	A	209	GLU	-1	-0.817	-0.915	20.795	12.383	12.383	0.000	0.000	0.000	0.000
195	A	210	LYS	1	0.941	0.991	22.499	-10.253	-10.253	0.000	0.000	0.000	0.000
196	A	211	SER	0	-0.057	-0.038	20.108	0.338	0.338	0.000	0.000	0.000	0.000
197	A	212	LEU	0	0.022	0.005	15.974	0.562	0.562	0.000	0.000	0.000	0.000
198	A	213	LYS	1	0.860	0.923	18.647	-12.862	-12.862	0.000	0.000	0.000	0.000
199	A	214	GLU	-1	-0.823	-0.918	21.277	11.959	11.959	0.000	0.000	0.000	0.000
200	A	215	LEU	0	-0.017	-0.016	13.211	0.017	0.017	0.000	0.000	0.000	0.000
201	A	216	ASP	-1	-0.888	-0.925	16.899	15.651	15.651	0.000	0.000	0.000	0.000
202	A	217	GLN	0	-0.008	0.009	17.861	-0.060	-0.060	0.000	0.000	0.000	0.000
203	A	218	GLY	0	-0.015	-0.008	19.534	-0.268	-0.268	0.000	0.000	0.000	0.000
204	A	219	THR	0	-0.017	-0.027	13.951	0.724	0.724	0.000	0.000	0.000	0.000
205	A	220	PRO	0	0.045	0.027	16.332	0.654	0.654	0.000	0.000	0.000	0.000
206	A	221	GLN	0	0.023	0.011	18.649	0.276	0.276	0.000	0.000	0.000	0.000
207	A	222	TYR	0	-0.055	-0.010	9.660	-0.230	-0.230	0.000	0.000	0.000	0.000
208	A	223	MET	0	-0.001	-0.010	13.627	0.464	0.464	0.000	0.000	0.000	0.000
209	A	224	GLU	-1	-0.843	-0.914	15.616	13.506	13.506	0.000	0.000	0.000	0.000
210	A	225	ASN	0	-0.065	-0.054	18.149	-0.486	-0.486	0.000	0.000	0.000	0.000
211	A	226	MET	0	-0.044	-0.013	11.180	-0.412	-0.412	0.000	0.000	0.000	0.000
212	A	227	GLU	-1	-0.888	-0.963	15.462	19.237	19.237	0.000	0.000	0.000	0.000
213	A	228	GLN	0	-0.003	0.017	17.132	-0.490	-0.490	0.000	0.000	0.000	0.000
214	A	229	VAL	0	-0.008	-0.007	17.315	-0.434	-0.434	0.000	0.000	0.000	0.000
215	A	230	PHE	0	-0.006	-0.013	12.714	0.127	0.127	0.000	0.000	0.000	0.000
216	A	231	GLU	-1	-0.872	-0.940	16.831	15.148	15.148	0.000	0.000	0.000	0.000
217	A	232	GLN	0	-0.021	-0.002	20.008	-0.899	-0.899	0.000	0.000	0.000	0.000
218	A	233	CYS	0	-0.074	-0.039	17.306	-0.261	-0.261	0.000	0.000	0.000	0.000
219	A	234	GLN	0	0.044	0.032	17.116	0.588	0.588	0.000	0.000	0.000	0.000
220	A	235	GLN	0	0.074	0.040	19.872	-0.437	-0.437	0.000	0.000	0.000	0.000
221	A	236	PHE	0	-0.044	-0.001	21.789	-0.572	-0.572	0.000	0.000	0.000	0.000
222	A	237	GLU	-1	-0.773	-0.875	19.126	15.454	15.454	0.000	0.000	0.000	0.000
223	A	238	GLU	-1	-0.859	-0.917	21.830	11.851	11.851	0.000	0.000	0.000	0.000
224	A	239	LYS	1	0.879	0.934	24.284	-12.308	-12.308	0.000	0.000	0.000	0.000
225	A	240	ARG	1	0.833	0.908	20.827	-14.763	-14.763	0.000	0.000	0.000	0.000
226	A	241	LEU	0	-0.043	-0.016	21.071	-0.280	-0.280	0.000	0.000	0.000	0.000
227	A	242	ARG	1	0.849	0.899	25.626	-11.793	-11.793	0.000	0.000	0.000	0.000
228	A	243	PHE	0	0.031	0.031	28.973	-0.336	-0.336	0.000	0.000	0.000	0.000
229	A	244	PHE	0	0.031	-0.010	26.250	-0.209	-0.209	0.000	0.000	0.000	0.000
230	A	245	ARG	1	0.957	0.985	29.297	-10.390	-10.390	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.885	-0.932	30.837	8.962	8.962	0.000	0.000	0.000	0.000
232	A	247	VAL	0	0.022	0.007	32.297	-0.266	-0.266	0.000	0.000	0.000	0.000
233	A	248	LEU	0	-0.009	-0.004	29.514	-0.210	-0.210	0.000	0.000	0.000	0.000
234	A	249	LEU	0	-0.023	-0.007	33.959	-0.220	-0.220	0.000	0.000	0.000	0.000
235	A	250	GLU	-1	-0.846	-0.933	36.572	8.207	8.207	0.000	0.000	0.000	0.000
236	A	251	VAL	0	0.010	0.016	35.442	-0.189	-0.189	0.000	0.000	0.000	0.000
237	A	252	GLN	0	-0.026	-0.025	36.976	-0.186	-0.186	0.000	0.000	0.000	0.000
238	A	253	LYS	1	0.926	0.967	38.746	-8.122	-8.122	0.000	0.000	0.000	0.000
239	A	254	HIS	1	0.811	0.904	40.694	-7.952	-7.952	0.000	0.000	0.000	0.000
240	A	255	LEU	0	-0.051	-0.018	38.071	-0.113	-0.113	0.000	0.000	0.000	0.000
241	A	256	ASP	-1	-0.857	-0.902	42.489	7.116	7.116	0.000	0.000	0.000	0.000
242	A	257	LEU	0	0.055	0.020	44.417	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	258	SER	0	-0.070	-0.048	47.032	-0.223	-0.223	0.000	0.000	0.000	0.000
244	A	259	ASN	0	-0.088	-0.040	44.398	-0.144	-0.144	0.000	0.000	0.000	0.000
245	A	260	VAL	0	-0.005	0.006	48.635	-0.080	-0.080	0.000	0.000	0.000	0.000
246	A	261	ALA	0	0.006	-0.004	51.544	-0.075	-0.075	0.000	0.000	0.000	0.000
247	A	262	GLY	0	0.019	0.003	54.817	-0.081	-0.081	0.000	0.000	0.000	0.000
248	A	263	TYR	0	0.009	0.008	50.170	-0.036	-0.036	0.000	0.000	0.000	0.000
249	A	264	LYS	1	0.985	0.968	54.694	-5.925	-5.925	0.000	0.000	0.000	0.000
250	A	265	ALA	0	0.026	0.015	56.835	-0.071	-0.071	0.000	0.000	0.000	0.000
251	A	266	ILE	0	0.028	0.033	55.555	-0.093	-0.093	0.000	0.000	0.000	0.000
252	A	267	TYR	0	-0.057	-0.062	54.717	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	268	HIS	0	-0.077	-0.020	59.894	-0.096	-0.096	0.000	0.000	0.000	0.000
254	A	269	ASP	-1	-0.851	-0.935	62.614	5.013	5.013	0.000	0.000	0.000	0.000
255	A	270	LEU	0	-0.035	-0.002	60.460	-0.090	-0.090	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.817	-0.901	63.599	4.947	4.947	0.000	0.000	0.000	0.000
257	A	272	GLN	0	-0.029	-0.009	65.333	-0.132	-0.132	0.000	0.000	0.000	0.000
258	A	273	SER	0	-0.033	-0.037	67.242	-0.099	-0.099	0.000	0.000	0.000	0.000
259	A	274	ILE	0	-0.026	-0.017	65.094	-0.072	-0.072	0.000	0.000	0.000	0.000
260	A	275	ARG	1	0.781	0.877	66.538	-4.923	-4.923	0.000	0.000	0.000	0.000
261	A	276	ALA	0	-0.020	0.003	71.174	-0.067	-0.067	0.000	0.000	0.000	0.000
262	A	277	ALA	0	-0.038	-0.012	72.666	-0.063	-0.063	0.000	0.000	0.000	0.000
263	A	278	ASP	-1	-0.820	-0.928	74.464	4.055	4.055	0.000	0.000	0.000	0.000
264	A	279	ALA	0	0.010	-0.001	78.097	-0.041	-0.041	0.000	0.000	0.000	0.000
265	A	280	VAL	0	-0.007	-0.011	79.627	-0.056	-0.056	0.000	0.000	0.000	0.000
266	A	281	GLU	-1	-0.962	-0.984	81.084	3.992	3.992	0.000	0.000	0.000	0.000
267	A	282	ASP	-1	-0.740	-0.853	78.287	4.144	4.144	0.000	0.000	0.000	0.000
268	A	283	LEU	0	-0.032	-0.024	81.876	-0.046	-0.046	0.000	0.000	0.000	0.000
269	A	284	ARG	1	0.880	0.954	83.949	-3.917	-3.917	0.000	0.000	0.000	0.000
270	A	285	TRP	0	0.043	0.023	83.537	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	286	PHE	0	0.057	0.026	84.597	-0.041	-0.041	0.000	0.000	0.000	0.000
272	A	287	ARG	1	0.981	0.991	86.642	-3.544	-3.544	0.000	0.000	0.000	0.000
273	A	288	ALA	0	-0.039	-0.031	89.952	-0.044	-0.044	0.000	0.000	0.000	0.000
274	A	289	ASN	0	-0.066	-0.036	87.883	-0.051	-0.051	0.000	0.000	0.000	0.000
275	A	290	HIS	0	-0.004	-0.006	85.899	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	291	GLY	0	0.004	0.013	90.106	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	292	PRO	0	-0.058	-0.060	92.238	-0.022	-0.022	0.000	0.000	0.000	0.000
278	A	293	GLY	0	-0.063	-0.015	93.938	-0.033	-0.033	0.000	0.000	0.000	0.000
279	A	294	MET	0	-0.014	0.040	92.634	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	295	ALA	0	-0.004	0.004	95.687	-0.034	-0.034	0.000	0.000	0.000	0.000
281	A	296	MET	0	-0.001	-0.011	98.833	0.026	0.026	0.000	0.000	0.000	0.000
282	A	297	ASN	0	-0.018	-0.003	101.500	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	298	TRP	0	-0.015	-0.016	102.603	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	299	PRO	0	0.026	0.003	106.637	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	300	GLN	0	-0.023	-0.008	109.524	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	301	PHE	0	-0.053	-0.016	112.844	0.008	0.008	0.000	0.000	0.000	0.000
287	A	302	GLU	-1	-0.937	-0.956	110.770	2.982	2.982	0.000	0.000	0.000	0.000
288	A	303	GLU	-1	-0.981	-0.994	115.198	2.697	2.697	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ASP)