FMO DATABASE

FMODB ID: R87Z8

Calculation Name: 1OUV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1OUV

Chain ID: A

ChEMBL ID:

UniProt ID: O25728

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3040437.918987
FMO2-HF: Nuclear repulsion	2936541.222884
FMO2-HF: Total energy	-103896.696103
FMO2-MP2: Total energy	-104191.735458

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:28:ASP)

Summations of interaction energy for fragment #1(A:28: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.
-185.114	-176.25	1.647	-4.552	-5.957	0.041

Interaction energy analysis for fragmet #1(A:28:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.837 / q_NPA : -0.926

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	30	LYS	1	0.853	0.896	3.808	-39.664	-37.780	0.019	-0.887	-1.015	0.006
4	A	31	GLU	-1	-0.909	-0.941	2.784	36.933	37.970	0.200	-0.341	-0.895	0.000
5	A	32	LEU	0	-0.016	-0.004	2.817	-17.949	-13.427	0.809	-2.528	-2.803	0.025
6	A	33	VAL	0	-0.015	-0.007	5.860	-6.897	-6.897	0.000	0.000	0.000	0.000
7	A	34	GLY	0	0.008	0.013	7.684	-3.979	-3.979	0.000	0.000	0.000	0.000
8	A	35	LEU	0	0.000	-0.008	6.352	-3.729	-3.729	0.000	0.000	0.000	0.000
9	A	36	GLY	0	0.017	0.007	9.656	-2.617	-2.617	0.000	0.000	0.000	0.000
10	A	37	ALA	0	0.000	-0.015	11.698	-2.666	-2.666	0.000	0.000	0.000	0.000
11	A	38	LYS	1	0.771	0.877	12.707	-22.379	-22.379	0.000	0.000	0.000	0.000
12	A	39	SER	0	0.052	0.015	13.785	-0.767	-0.767	0.000	0.000	0.000	0.000
13	A	40	TYR	0	-0.049	-0.043	15.606	-1.438	-1.438	0.000	0.000	0.000	0.000
14	A	41	LYS	1	0.907	0.952	16.768	-18.492	-18.492	0.000	0.000	0.000	0.000
15	A	42	GLU	-1	-0.780	-0.865	16.988	17.648	17.648	0.000	0.000	0.000	0.000
16	A	43	LYS	1	0.855	0.928	20.120	-14.709	-14.709	0.000	0.000	0.000	0.000
17	A	44	ASP	-1	-0.787	-0.869	17.199	18.072	18.072	0.000	0.000	0.000	0.000
18	A	45	PHE	0	0.009	-0.030	16.931	1.335	1.335	0.000	0.000	0.000	0.000
19	A	46	THR	0	0.037	0.022	17.221	0.737	0.737	0.000	0.000	0.000	0.000
20	A	47	GLN	0	-0.035	-0.008	10.542	-0.374	-0.374	0.000	0.000	0.000	0.000
21	A	48	ALA	0	-0.004	-0.005	12.473	2.293	2.293	0.000	0.000	0.000	0.000
22	A	49	LYS	1	0.832	0.908	12.693	-17.589	-17.589	0.000	0.000	0.000	0.000
23	A	50	LYS	1	0.903	0.946	11.379	-20.322	-20.322	0.000	0.000	0.000	0.000
24	A	51	TYR	0	-0.006	0.017	6.945	3.352	3.352	0.000	0.000	0.000	0.000
25	A	52	PHE	0	0.027	-0.007	8.027	3.882	3.882	0.000	0.000	0.000	0.000
26	A	53	GLU	-1	-0.805	-0.893	10.108	21.710	21.710	0.000	0.000	0.000	0.000
27	A	54	LYS	1	0.981	0.997	5.549	-44.955	-44.955	0.000	0.000	0.000	0.000
28	A	55	ALA	0	0.025	0.018	5.508	2.981	2.981	0.000	0.000	0.000	0.000
29	A	56	CYS	0	-0.111	-0.034	6.519	-3.093	-3.093	0.000	0.000	0.000	0.000
30	A	57	ASP	-1	-0.849	-0.932	9.307	23.714	23.714	0.000	0.000	0.000	0.000
31	A	58	LEU	0	-0.065	-0.024	2.691	-3.441	-2.020	0.619	-0.796	-1.244	0.010
32	A	59	LYS	1	0.918	0.955	6.830	-26.366	-26.366	0.000	0.000	0.000	0.000
33	A	60	GLU	-1	-0.730	-0.826	7.068	27.212	27.212	0.000	0.000	0.000	0.000
34	A	61	ASN	0	-0.009	-0.019	9.120	-0.667	-0.667	0.000	0.000	0.000	0.000
35	A	62	SER	0	-0.017	-0.036	11.283	-1.519	-1.519	0.000	0.000	0.000	0.000
36	A	63	GLY	0	0.043	0.012	10.186	-0.936	-0.936	0.000	0.000	0.000	0.000
37	A	65	PHE	0	0.017	0.009	13.675	-1.399	-1.399	0.000	0.000	0.000	0.000
38	A	66	ASN	0	-0.008	-0.011	13.530	-2.306	-2.306	0.000	0.000	0.000	0.000
39	A	67	LEU	0	-0.001	0.012	13.009	-0.994	-0.994	0.000	0.000	0.000	0.000
40	A	68	GLY	0	0.024	0.002	15.745	-1.054	-1.054	0.000	0.000	0.000	0.000
41	A	69	VAL	0	0.005	0.002	18.832	-0.999	-0.999	0.000	0.000	0.000	0.000
42	A	70	LEU	0	-0.022	0.004	15.920	-0.758	-0.758	0.000	0.000	0.000	0.000
43	A	71	TYR	0	0.010	0.000	17.170	-1.339	-1.339	0.000	0.000	0.000	0.000
44	A	72	TYR	0	0.006	0.012	21.672	-0.896	-0.896	0.000	0.000	0.000	0.000
45	A	73	GLN	0	0.008	-0.010	23.289	-1.126	-1.126	0.000	0.000	0.000	0.000
46	A	74	GLY	0	-0.030	-0.006	23.647	-0.628	-0.628	0.000	0.000	0.000	0.000
47	A	75	GLN	0	-0.005	0.020	21.214	0.093	0.093	0.000	0.000	0.000	0.000
48	A	76	GLY	0	0.048	0.010	19.510	0.852	0.852	0.000	0.000	0.000	0.000
49	A	77	VAL	0	-0.052	-0.028	19.905	0.446	0.446	0.000	0.000	0.000	0.000
50	A	78	GLU	-1	-0.886	-0.936	22.000	11.669	11.669	0.000	0.000	0.000	0.000
51	A	79	LYS	1	0.857	0.926	24.350	-11.288	-11.288	0.000	0.000	0.000	0.000
52	A	80	ASN	0	-0.032	-0.015	24.527	-0.220	-0.220	0.000	0.000	0.000	0.000
53	A	81	LEU	0	0.064	0.030	24.751	0.516	0.516	0.000	0.000	0.000	0.000
54	A	82	LYS	1	1.009	1.016	25.764	-10.786	-10.786	0.000	0.000	0.000	0.000
55	A	83	LYS	1	0.927	0.972	21.205	-13.175	-13.175	0.000	0.000	0.000	0.000
56	A	84	ALA	0	0.020	0.032	21.145	0.694	0.694	0.000	0.000	0.000	0.000
57	A	85	ALA	0	0.043	0.025	21.513	0.476	0.476	0.000	0.000	0.000	0.000
58	A	86	SER	0	-0.072	-0.042	20.850	0.355	0.355	0.000	0.000	0.000	0.000
59	A	87	PHE	0	0.044	0.007	14.327	0.620	0.620	0.000	0.000	0.000	0.000
60	A	88	TYR	0	0.030	0.000	17.651	0.909	0.909	0.000	0.000	0.000	0.000
61	A	89	ALA	0	-0.004	0.006	20.218	0.035	0.035	0.000	0.000	0.000	0.000
62	A	90	LYS	1	0.902	0.950	13.737	-21.403	-21.403	0.000	0.000	0.000	0.000
63	A	91	ALA	0	-0.001	0.000	15.780	0.608	0.608	0.000	0.000	0.000	0.000
64	A	92	CYS	0	-0.096	-0.016	16.795	-0.454	-0.454	0.000	0.000	0.000	0.000
65	A	93	ASP	-1	-0.861	-0.942	19.443	13.890	13.890	0.000	0.000	0.000	0.000
66	A	94	LEU	0	-0.063	-0.014	12.461	0.136	0.136	0.000	0.000	0.000	0.000
67	A	95	ASN	0	0.005	-0.005	15.701	0.058	0.058	0.000	0.000	0.000	0.000
68	A	96	TYR	0	0.035	0.015	15.610	-0.146	-0.146	0.000	0.000	0.000	0.000
69	A	97	SER	0	0.020	0.009	17.931	-0.309	-0.309	0.000	0.000	0.000	0.000
70	A	98	ASN	0	0.053	0.022	20.579	-0.864	-0.864	0.000	0.000	0.000	0.000
71	A	99	GLY	0	0.027	0.008	20.250	-0.335	-0.335	0.000	0.000	0.000	0.000
72	A	101	HIS	0	0.028	0.004	24.064	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	102	LEU	0	-0.029	-0.001	22.502	-0.499	-0.499	0.000	0.000	0.000	0.000
74	A	103	LEU	0	-0.020	-0.005	23.506	-0.431	-0.431	0.000	0.000	0.000	0.000
75	A	104	GLY	0	0.031	0.016	26.002	-0.424	-0.424	0.000	0.000	0.000	0.000
76	A	105	ASN	0	0.051	0.033	28.514	-0.786	-0.786	0.000	0.000	0.000	0.000
77	A	106	LEU	0	-0.062	-0.012	25.664	-0.311	-0.311	0.000	0.000	0.000	0.000
78	A	107	TYR	0	0.012	-0.010	27.273	-0.410	-0.410	0.000	0.000	0.000	0.000
79	A	108	TYR	0	0.003	0.003	31.827	-0.424	-0.424	0.000	0.000	0.000	0.000
80	A	109	SER	0	-0.014	-0.020	33.203	-0.390	-0.390	0.000	0.000	0.000	0.000
81	A	110	GLY	0	-0.023	0.006	33.930	-0.243	-0.243	0.000	0.000	0.000	0.000
82	A	111	GLN	0	-0.010	0.007	29.871	-0.203	-0.203	0.000	0.000	0.000	0.000
83	A	112	GLY	0	-0.007	-0.026	28.938	0.417	0.417	0.000	0.000	0.000	0.000
84	A	113	VAL	0	-0.055	-0.037	27.917	0.240	0.240	0.000	0.000	0.000	0.000
85	A	114	SER	0	0.023	0.006	30.856	-0.134	-0.134	0.000	0.000	0.000	0.000
86	A	115	GLN	0	-0.009	-0.012	33.667	0.139	0.139	0.000	0.000	0.000	0.000
87	A	116	ASN	0	-0.016	-0.016	33.664	-0.064	-0.064	0.000	0.000	0.000	0.000
88	A	117	THR	0	0.096	0.046	34.505	0.330	0.330	0.000	0.000	0.000	0.000
89	A	118	ASN	0	0.013	0.023	35.667	0.079	0.079	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.908	0.945	28.647	-10.712	-10.712	0.000	0.000	0.000	0.000
91	A	120	ALA	0	-0.014	0.010	30.867	0.349	0.349	0.000	0.000	0.000	0.000
92	A	121	LEU	0	0.027	0.009	31.786	0.240	0.240	0.000	0.000	0.000	0.000
93	A	122	GLN	0	-0.009	0.016	27.788	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	123	TYR	0	-0.010	-0.019	25.270	0.125	0.125	0.000	0.000	0.000	0.000
95	A	124	TYR	0	0.054	0.002	27.682	0.293	0.293	0.000	0.000	0.000	0.000
96	A	125	SER	0	0.018	0.006	29.582	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	126	LYS	1	0.804	0.904	21.710	-14.099	-14.099	0.000	0.000	0.000	0.000
98	A	127	ALA	0	-0.005	-0.011	24.861	0.400	0.400	0.000	0.000	0.000	0.000
99	A	128	CYS	0	-0.106	-0.027	25.790	-0.082	-0.082	0.000	0.000	0.000	0.000
100	A	129	ASP	-1	-0.806	-0.895	27.769	10.227	10.227	0.000	0.000	0.000	0.000
101	A	130	LEU	0	-0.099	-0.041	21.024	0.174	0.174	0.000	0.000	0.000	0.000
102	A	131	LYS	1	0.884	0.925	23.129	-11.059	-11.059	0.000	0.000	0.000	0.000
103	A	132	TYR	0	0.005	0.001	23.328	0.143	0.143	0.000	0.000	0.000	0.000
104	A	133	ALA	0	0.054	0.019	25.726	-0.282	-0.282	0.000	0.000	0.000	0.000
105	A	134	GLU	-1	-0.756	-0.860	28.925	10.145	10.145	0.000	0.000	0.000	0.000
106	A	135	GLY	0	-0.001	-0.001	28.896	-0.217	-0.217	0.000	0.000	0.000	0.000
107	A	137	ALA	0	0.081	0.043	32.596	-0.334	-0.334	0.000	0.000	0.000	0.000
108	A	138	SER	0	-0.025	-0.021	32.719	-0.340	-0.340	0.000	0.000	0.000	0.000
109	A	139	LEU	0	-0.052	-0.017	33.361	-0.255	-0.255	0.000	0.000	0.000	0.000
110	A	140	GLY	0	0.034	0.004	35.730	-0.261	-0.261	0.000	0.000	0.000	0.000
111	A	141	GLY	0	0.043	0.017	37.992	-0.290	-0.290	0.000	0.000	0.000	0.000
112	A	142	ILE	0	-0.017	-0.007	36.175	-0.249	-0.249	0.000	0.000	0.000	0.000
113	A	143	TYR	0	-0.005	-0.009	37.972	-0.275	-0.275	0.000	0.000	0.000	0.000
114	A	144	HIS	0	-0.043	-0.032	42.069	-0.359	-0.359	0.000	0.000	0.000	0.000
115	A	145	ASP	-1	-0.844	-0.907	43.364	7.235	7.235	0.000	0.000	0.000	0.000
116	A	146	GLY	0	-0.031	-0.025	44.257	-0.186	-0.186	0.000	0.000	0.000	0.000
117	A	147	LYS	1	0.834	0.908	43.254	-7.444	-7.444	0.000	0.000	0.000	0.000
118	A	148	VAL	0	-0.008	0.001	39.379	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	149	VAL	0	-0.015	-0.005	40.546	0.114	0.114	0.000	0.000	0.000	0.000
120	A	150	THR	0	0.019	0.007	43.661	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	151	ARG	1	0.946	0.983	45.549	-6.386	-6.386	0.000	0.000	0.000	0.000
122	A	152	ASP	-1	-0.839	-0.901	43.981	7.053	7.053	0.000	0.000	0.000	0.000
123	A	153	PHE	0	0.043	-0.003	44.257	0.132	0.132	0.000	0.000	0.000	0.000
124	A	154	LYS	1	0.853	0.934	43.535	-7.137	-7.137	0.000	0.000	0.000	0.000
125	A	155	LYS	1	0.903	0.945	40.348	-7.395	-7.395	0.000	0.000	0.000	0.000
126	A	156	ALA	0	-0.024	-0.002	40.131	0.217	0.217	0.000	0.000	0.000	0.000
127	A	157	VAL	0	0.044	0.025	40.478	0.178	0.178	0.000	0.000	0.000	0.000
128	A	158	GLU	-1	-0.848	-0.890	38.770	7.778	7.778	0.000	0.000	0.000	0.000
129	A	159	TYR	0	-0.019	-0.017	33.718	0.141	0.141	0.000	0.000	0.000	0.000
130	A	160	PHE	0	0.070	0.017	35.670	0.266	0.266	0.000	0.000	0.000	0.000
131	A	161	THR	0	-0.040	-0.020	37.381	0.004	0.004	0.000	0.000	0.000	0.000
132	A	162	LYS	1	0.851	0.909	31.947	-9.428	-9.428	0.000	0.000	0.000	0.000
133	A	163	ALA	0	0.009	0.004	32.610	0.258	0.258	0.000	0.000	0.000	0.000
134	A	164	CYS	0	-0.068	-0.007	33.116	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	165	ASP	-1	-0.893	-0.960	33.885	8.587	8.587	0.000	0.000	0.000	0.000
136	A	166	LEU	0	-0.115	-0.041	27.558	0.251	0.251	0.000	0.000	0.000	0.000
137	A	167	ASN	0	-0.032	-0.030	29.892	0.041	0.041	0.000	0.000	0.000	0.000
138	A	168	ASP	-1	-0.830	-0.918	32.418	9.509	9.509	0.000	0.000	0.000	0.000
139	A	169	GLY	0	0.029	0.002	33.444	-0.272	-0.272	0.000	0.000	0.000	0.000
140	A	170	ASP	-1	-0.859	-0.936	36.387	7.923	7.923	0.000	0.000	0.000	0.000
141	A	171	GLY	0	0.010	-0.004	36.584	-0.222	-0.222	0.000	0.000	0.000	0.000
142	A	173	THR	0	0.030	-0.021	39.402	-0.288	-0.288	0.000	0.000	0.000	0.000
143	A	174	ILE	0	-0.024	0.002	39.718	-0.259	-0.259	0.000	0.000	0.000	0.000
144	A	175	LEU	0	-0.004	0.011	39.539	-0.216	-0.216	0.000	0.000	0.000	0.000
145	A	176	GLY	0	0.029	0.005	42.595	-0.173	-0.173	0.000	0.000	0.000	0.000
146	A	177	SER	0	-0.074	-0.042	45.284	-0.201	-0.201	0.000	0.000	0.000	0.000
147	A	178	LEU	0	-0.025	-0.018	43.180	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	179	TYR	0	0.032	0.005	42.997	-0.205	-0.205	0.000	0.000	0.000	0.000
149	A	180	ASP	-1	-0.826	-0.915	48.138	5.857	5.857	0.000	0.000	0.000	0.000
150	A	181	ALA	0	-0.045	-0.024	50.457	-0.164	-0.164	0.000	0.000	0.000	0.000
151	A	182	GLY	0	-0.003	0.009	51.169	-0.103	-0.103	0.000	0.000	0.000	0.000
152	A	183	ARG	1	0.896	0.962	48.898	-6.366	-6.366	0.000	0.000	0.000	0.000
153	A	184	GLY	0	0.032	0.001	47.076	0.152	0.152	0.000	0.000	0.000	0.000
154	A	185	THR	0	-0.036	-0.020	46.501	0.091	0.091	0.000	0.000	0.000	0.000
155	A	186	PRO	0	0.018	0.002	48.565	-0.093	-0.093	0.000	0.000	0.000	0.000
156	A	187	LYS	1	0.847	0.924	50.672	-5.768	-5.768	0.000	0.000	0.000	0.000
157	A	188	ASP	-1	-0.844	-0.900	49.588	6.236	6.236	0.000	0.000	0.000	0.000
158	A	189	LEU	0	0.072	0.029	50.047	0.121	0.121	0.000	0.000	0.000	0.000
159	A	190	LYS	1	0.984	0.997	49.203	-6.150	-6.150	0.000	0.000	0.000	0.000
160	A	191	LYS	1	0.861	0.922	45.690	-6.466	-6.466	0.000	0.000	0.000	0.000
161	A	192	ALA	0	0.004	0.024	45.592	0.177	0.177	0.000	0.000	0.000	0.000
162	A	193	LEU	0	0.013	0.011	46.273	0.145	0.145	0.000	0.000	0.000	0.000
163	A	194	ALA	0	-0.003	-0.006	44.101	0.107	0.107	0.000	0.000	0.000	0.000
164	A	195	SER	0	-0.043	-0.023	41.858	0.225	0.225	0.000	0.000	0.000	0.000
165	A	196	TYR	0	0.023	0.000	41.794	0.198	0.198	0.000	0.000	0.000	0.000
166	A	197	ASP	-1	-0.730	-0.838	43.338	6.900	6.900	0.000	0.000	0.000	0.000
167	A	198	LYS	1	0.844	0.926	34.860	-8.608	-8.608	0.000	0.000	0.000	0.000
168	A	199	ALA	0	0.024	0.011	38.472	0.230	0.230	0.000	0.000	0.000	0.000
169	A	200	CYS	0	-0.111	-0.018	39.201	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	201	ASP	-1	-0.889	-0.949	38.186	7.703	7.703	0.000	0.000	0.000	0.000
171	A	202	LEU	0	-0.095	-0.034	33.257	0.213	0.213	0.000	0.000	0.000	0.000
172	A	203	LYS	1	0.846	0.922	35.464	-8.437	-8.437	0.000	0.000	0.000	0.000
173	A	204	ASP	-1	-0.728	-0.840	38.270	7.763	7.763	0.000	0.000	0.000	0.000
174	A	205	SER	0	0.023	0.011	39.995	-0.229	-0.229	0.000	0.000	0.000	0.000
175	A	206	PRO	0	-0.005	-0.009	42.345	-0.233	-0.233	0.000	0.000	0.000	0.000
176	A	207	GLY	0	0.071	0.046	43.242	-0.190	-0.190	0.000	0.000	0.000	0.000
177	A	209	PHE	0	0.018	0.007	45.739	-0.203	-0.203	0.000	0.000	0.000	0.000
178	A	210	ASN	0	-0.063	-0.034	47.085	-0.283	-0.283	0.000	0.000	0.000	0.000
179	A	211	ALA	0	0.061	0.027	46.799	-0.146	-0.146	0.000	0.000	0.000	0.000
180	A	212	GLY	0	0.010	-0.004	48.870	-0.123	-0.123	0.000	0.000	0.000	0.000
181	A	213	ASN	0	-0.006	0.011	51.239	-0.221	-0.221	0.000	0.000	0.000	0.000
182	A	214	MET	0	0.024	0.034	50.836	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	215	TYR	0	-0.049	-0.040	47.819	-0.181	-0.181	0.000	0.000	0.000	0.000
184	A	216	HIS	1	0.773	0.854	54.024	-5.561	-5.561	0.000	0.000	0.000	0.000
185	A	217	HIS	0	-0.007	0.010	56.665	-0.173	-0.173	0.000	0.000	0.000	0.000
186	A	218	GLY	0	-0.039	-0.016	56.929	-0.115	-0.115	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.878	-0.941	54.823	5.664	5.664	0.000	0.000	0.000	0.000
188	A	220	GLY	0	0.012	-0.008	52.539	0.117	0.117	0.000	0.000	0.000	0.000
189	A	221	ALA	0	-0.033	-0.025	52.045	0.066	0.066	0.000	0.000	0.000	0.000
190	A	222	THR	0	0.004	0.005	54.131	-0.065	-0.065	0.000	0.000	0.000	0.000
191	A	223	LYS	1	0.873	0.928	56.339	-5.170	-5.170	0.000	0.000	0.000	0.000
192	A	224	ASN	0	-0.007	0.010	54.720	-0.057	-0.057	0.000	0.000	0.000	0.000
193	A	225	PHE	0	0.114	0.038	55.159	0.114	0.114	0.000	0.000	0.000	0.000
194	A	226	LYS	1	0.938	0.966	51.117	-6.034	-6.034	0.000	0.000	0.000	0.000
195	A	227	GLU	-1	-0.828	-0.887	49.475	6.422	6.422	0.000	0.000	0.000	0.000
196	A	228	ALA	0	0.043	0.016	50.671	0.129	0.129	0.000	0.000	0.000	0.000
197	A	229	LEU	0	-0.011	0.003	51.983	0.070	0.070	0.000	0.000	0.000	0.000
198	A	230	ALA	0	-0.011	0.024	47.898	0.085	0.085	0.000	0.000	0.000	0.000
199	A	231	ARG	1	0.731	0.841	46.322	-6.511	-6.511	0.000	0.000	0.000	0.000
200	A	232	TYR	0	0.025	-0.030	47.776	0.070	0.070	0.000	0.000	0.000	0.000
201	A	233	SER	0	-0.032	-0.031	49.069	0.075	0.075	0.000	0.000	0.000	0.000
202	A	234	LYS	1	0.859	0.916	41.499	-7.390	-7.390	0.000	0.000	0.000	0.000
203	A	235	ALA	0	0.019	0.000	44.515	0.129	0.129	0.000	0.000	0.000	0.000
204	A	236	CYS	0	-0.066	-0.014	46.076	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	237	GLU	-1	-0.846	-0.921	44.619	6.758	6.758	0.000	0.000	0.000	0.000
206	A	238	LEU	0	-0.067	-0.023	39.721	0.217	0.217	0.000	0.000	0.000	0.000
207	A	239	GLU	-1	-0.798	-0.908	43.049	7.005	7.005	0.000	0.000	0.000	0.000
208	A	240	ASN	0	0.010	0.012	45.573	-0.234	-0.234	0.000	0.000	0.000	0.000
209	A	241	GLY	0	0.065	0.017	47.424	-0.125	-0.125	0.000	0.000	0.000	0.000
210	A	242	GLY	0	-0.012	-0.009	50.805	-0.151	-0.151	0.000	0.000	0.000	0.000
211	A	243	GLY	0	0.021	0.004	49.913	-0.104	-0.104	0.000	0.000	0.000	0.000
212	A	245	PHE	0	0.002	-0.003	52.665	-0.141	-0.141	0.000	0.000	0.000	0.000
213	A	246	ASN	0	0.004	-0.006	54.277	-0.160	-0.160	0.000	0.000	0.000	0.000
214	A	247	LEU	0	0.003	0.009	51.914	-0.077	-0.077	0.000	0.000	0.000	0.000
215	A	248	GLY	0	0.031	0.012	55.203	-0.090	-0.090	0.000	0.000	0.000	0.000
216	A	249	ALA	0	-0.007	-0.010	58.052	-0.113	-0.113	0.000	0.000	0.000	0.000
217	A	250	MET	0	-0.015	0.018	55.360	-0.115	-0.115	0.000	0.000	0.000	0.000
218	A	251	GLN	0	-0.030	-0.012	56.567	-0.082	-0.082	0.000	0.000	0.000	0.000
219	A	252	TYR	0	-0.083	-0.061	60.412	-0.076	-0.076	0.000	0.000	0.000	0.000
220	A	253	ASN	0	-0.007	-0.013	63.167	-0.153	-0.153	0.000	0.000	0.000	0.000
221	A	254	GLY	0	-0.027	-0.003	63.164	-0.092	-0.092	0.000	0.000	0.000	0.000
222	A	255	GLU	-1	-0.836	-0.897	60.811	5.215	5.215	0.000	0.000	0.000	0.000
223	A	256	GLY	0	0.022	-0.008	58.077	0.009	0.009	0.000	0.000	0.000	0.000
224	A	257	VAL	0	-0.053	-0.024	57.476	0.054	0.054	0.000	0.000	0.000	0.000
225	A	258	THR	0	0.022	0.008	60.167	-0.028	-0.028	0.000	0.000	0.000	0.000
226	A	259	ARG	1	0.971	0.966	63.481	-4.850	-4.850	0.000	0.000	0.000	0.000
227	A	260	ASN	0	-0.055	-0.012	59.272	-0.082	-0.082	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.745	-0.855	61.932	4.835	4.835	0.000	0.000	0.000	0.000
229	A	262	LYS	1	0.893	0.932	62.848	-4.977	-4.977	0.000	0.000	0.000	0.000
230	A	263	GLN	0	-0.023	-0.020	54.811	0.017	0.017	0.000	0.000	0.000	0.000
231	A	264	ALA	0	0.033	0.033	58.177	0.096	0.096	0.000	0.000	0.000	0.000
232	A	265	ILE	0	0.021	0.009	59.175	0.074	0.074	0.000	0.000	0.000	0.000
233	A	266	GLU	-1	-0.939	-0.948	55.323	5.749	5.749	0.000	0.000	0.000	0.000
234	A	267	ASN	0	0.029	-0.002	53.464	0.190	0.190	0.000	0.000	0.000	0.000
235	A	268	PHE	0	-0.007	-0.003	55.169	0.078	0.078	0.000	0.000	0.000	0.000
236	A	269	LYS	1	0.929	0.961	56.946	-5.451	-5.451	0.000	0.000	0.000	0.000
237	A	270	LYS	1	0.759	0.862	46.828	-6.705	-6.705	0.000	0.000	0.000	0.000
238	A	271	GLY	0	0.074	0.021	52.412	0.095	0.095	0.000	0.000	0.000	0.000
239	A	272	CYS	0	-0.119	-0.051	53.591	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	273	LYS	1	0.929	0.963	50.656	-6.147	-6.147	0.000	0.000	0.000	0.000
241	A	274	LEU	0	-0.031	0.008	48.026	0.055	0.055	0.000	0.000	0.000	0.000
242	A	275	GLY	0	0.025	0.024	50.412	0.087	0.087	0.000	0.000	0.000	0.000
243	A	276	ALA	0	-0.011	-0.007	53.033	-0.081	-0.081	0.000	0.000	0.000	0.000
244	A	277	LYS	1	0.964	0.976	55.207	-5.304	-5.304	0.000	0.000	0.000	0.000
245	A	278	GLY	0	0.014	0.008	58.611	-0.089	-0.089	0.000	0.000	0.000	0.000
246	A	279	ALA	0	0.044	0.022	57.501	-0.094	-0.094	0.000	0.000	0.000	0.000
247	A	281	ASP	-1	-0.849	-0.934	60.687	5.047	5.047	0.000	0.000	0.000	0.000
248	A	282	ILE	0	0.018	0.022	62.096	-0.101	-0.101	0.000	0.000	0.000	0.000
249	A	283	LEU	0	-0.004	-0.005	60.537	-0.074	-0.074	0.000	0.000	0.000	0.000
250	A	284	LYS	1	0.774	0.881	63.826	-5.125	-5.125	0.000	0.000	0.000	0.000
251	A	285	GLN	0	-0.027	-0.014	66.788	-0.123	-0.123	0.000	0.000	0.000	0.000
252	A	286	LEU	0	0.016	0.015	63.901	-0.050	-0.050	0.000	0.000	0.000	0.000
253	A	287	LYS	1	0.899	0.962	67.081	-4.753	-4.753	0.000	0.000	0.000	0.000
254	A	288	ILE	0	0.020	0.014	68.879	-0.059	-0.059	0.000	0.000	0.000	0.000
255	A	289	LYS	1	0.943	0.975	68.113	-4.646	-4.646	0.000	0.000	0.000	0.000
256	A	290	VAL	0	0.051	0.025	72.119	-0.046	-0.046	0.000	0.000	0.000	0.000
257	A	291	HIS	0	-0.074	-0.047	72.576	0.118	0.118	0.000	0.000	0.000	0.000
258	A	292	HIS	0	0.047	0.037	74.557	-0.033	-0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ASP)