FMO DATABASE

FMODB ID: 2JQRR

Calculation Name: 5BOV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BOV

Chain ID: A

ChEMBL ID:

UniProt ID: A6T9G8

Base Structure: X-ray

Registration Date: 2023-09-19

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4533899.294201
FMO2-HF: Nuclear repulsion	4419710.869976
FMO2-HF: Total energy	-114188.424225
FMO2-MP2: Total energy	-114530.938998

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:38:ASP)

Summations of interaction energy for fragment #1(A:38: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.
-182.076	-184.446	32.343	-14.913	-15.059	0.19

Interaction energy analysis for fragmet #1(A:38:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.781 / q_NPA : -0.890

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	40	GLY	0	0.031	0.025	2.023	-21.938	-19.681	5.355	-3.730	-3.881	0.042
4	A	41	ALA	0	-0.028	-0.011	2.363	-2.762	0.211	3.398	-2.103	-4.268	0.023
5	A	42	PHE	0	0.005	-0.004	3.297	-8.800	-9.565	0.201	1.182	-0.618	0.006
6	A	43	ASP	-1	-0.785	-0.871	6.737	28.440	28.440	0.000	0.000	0.000	0.000
7	A	44	LYS	1	0.747	0.861	1.668	-138.626	-145.461	23.389	-10.262	-6.292	0.119
8	A	45	ILE	0	-0.036	-0.009	6.971	-1.623	-1.623	0.000	0.000	0.000	0.000
9	A	46	GLN	0	-0.023	-0.002	8.436	-2.443	-2.443	0.000	0.000	0.000	0.000
10	A	47	GLN	0	0.001	-0.007	12.126	-0.761	-0.761	0.000	0.000	0.000	0.000
11	A	48	ILE	0	0.004	0.014	15.970	-0.140	-0.140	0.000	0.000	0.000	0.000
12	A	49	ARG	1	0.924	0.968	18.807	-12.550	-12.550	0.000	0.000	0.000	0.000
13	A	50	ALA	0	0.052	0.015	22.278	0.018	0.018	0.000	0.000	0.000	0.000
14	A	51	GLY	0	0.044	0.028	24.210	-0.144	-0.144	0.000	0.000	0.000	0.000
15	A	52	ASP	-1	-0.796	-0.884	28.003	10.080	10.080	0.000	0.000	0.000	0.000
16	A	53	LEU	0	-0.022	-0.008	23.952	-0.121	-0.121	0.000	0.000	0.000	0.000
17	A	54	ASN	0	-0.054	-0.028	19.856	0.358	0.358	0.000	0.000	0.000	0.000
18	A	55	ILE	0	0.030	0.014	17.990	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	56	GLY	0	0.046	0.023	16.032	0.501	0.501	0.000	0.000	0.000	0.000
20	A	57	TYR	0	-0.042	-0.037	13.544	-0.958	-0.958	0.000	0.000	0.000	0.000
21	A	58	VAL	0	0.048	0.043	8.405	1.692	1.692	0.000	0.000	0.000	0.000
22	A	59	ASP	-1	-0.764	-0.857	9.491	21.121	21.121	0.000	0.000	0.000	0.000
23	A	60	ILE	0	-0.013	0.009	6.207	3.248	3.248	0.000	0.000	0.000	0.000
24	A	61	GLY	0	0.086	0.039	7.176	-3.258	-3.258	0.000	0.000	0.000	0.000
25	A	62	PRO	0	-0.018	-0.003	8.961	1.167	1.167	0.000	0.000	0.000	0.000
26	A	63	ARG	1	0.816	0.880	10.158	-26.470	-26.470	0.000	0.000	0.000	0.000
27	A	64	ASP	-1	-0.887	-0.947	13.367	17.241	17.241	0.000	0.000	0.000	0.000
28	A	65	GLY	0	-0.025	0.003	14.510	-0.868	-0.868	0.000	0.000	0.000	0.000
29	A	66	GLN	0	-0.020	-0.022	15.487	-0.263	-0.263	0.000	0.000	0.000	0.000
30	A	67	PRO	0	0.014	0.002	16.768	0.730	0.730	0.000	0.000	0.000	0.000
31	A	68	VAL	0	0.003	0.014	16.149	-1.048	-1.048	0.000	0.000	0.000	0.000
32	A	69	ILE	0	-0.028	-0.021	16.422	1.094	1.094	0.000	0.000	0.000	0.000
33	A	70	LEU	0	-0.028	-0.001	14.771	-0.849	-0.849	0.000	0.000	0.000	0.000
34	A	71	LEU	0	0.016	0.001	18.284	0.505	0.505	0.000	0.000	0.000	0.000
35	A	72	HIS	0	-0.019	0.012	19.301	0.060	0.060	0.000	0.000	0.000	0.000
36	A	73	GLY	0	0.018	0.014	21.681	-0.489	-0.489	0.000	0.000	0.000	0.000
37	A	74	TRP	0	-0.020	-0.003	24.403	0.379	0.379	0.000	0.000	0.000	0.000
38	A	75	PRO	0	-0.005	0.005	26.556	-0.239	-0.239	0.000	0.000	0.000	0.000
39	A	76	TYR	0	0.014	-0.024	21.981	0.305	0.305	0.000	0.000	0.000	0.000
40	A	77	ASP	-1	-0.727	-0.882	17.174	18.907	18.907	0.000	0.000	0.000	0.000
41	A	78	ILE	0	0.012	0.024	12.522	-0.126	-0.126	0.000	0.000	0.000	0.000
42	A	79	GLN	0	0.037	0.019	11.994	1.620	1.620	0.000	0.000	0.000	0.000
43	A	80	SER	0	-0.049	-0.036	15.539	-0.171	-0.171	0.000	0.000	0.000	0.000
44	A	81	TYR	0	0.000	-0.037	14.891	-0.544	-0.544	0.000	0.000	0.000	0.000
45	A	82	ALA	0	-0.011	0.006	11.921	1.192	1.192	0.000	0.000	0.000	0.000
46	A	83	GLN	0	-0.021	-0.014	11.127	1.124	1.124	0.000	0.000	0.000	0.000
47	A	84	VAL	0	0.017	0.015	12.190	0.257	0.257	0.000	0.000	0.000	0.000
48	A	85	ALA	0	0.030	0.015	11.076	-0.121	-0.121	0.000	0.000	0.000	0.000
49	A	86	PRO	0	-0.005	-0.007	7.081	0.551	0.551	0.000	0.000	0.000	0.000
50	A	87	ALA	0	0.019	0.025	8.603	-0.105	-0.105	0.000	0.000	0.000	0.000
51	A	88	LEU	0	0.006	-0.005	11.076	-0.757	-0.757	0.000	0.000	0.000	0.000
52	A	89	ALA	0	0.007	0.003	8.017	-0.607	-0.607	0.000	0.000	0.000	0.000
53	A	90	GLN	0	-0.075	-0.035	7.904	-0.975	-0.975	0.000	0.000	0.000	0.000
54	A	91	LYS	1	0.903	0.948	9.077	-18.061	-18.061	0.000	0.000	0.000	0.000
55	A	92	GLY	0	0.003	0.016	11.522	-1.224	-1.224	0.000	0.000	0.000	0.000
56	A	93	TYR	0	-0.078	-0.058	12.914	-0.323	-0.323	0.000	0.000	0.000	0.000
57	A	94	ARG	1	0.812	0.893	12.114	-18.423	-18.423	0.000	0.000	0.000	0.000
58	A	95	VAL	0	-0.021	-0.019	11.374	-1.493	-1.493	0.000	0.000	0.000	0.000
59	A	96	ILE	0	-0.020	-0.004	11.931	1.982	1.982	0.000	0.000	0.000	0.000
60	A	97	VAL	0	-0.006	-0.009	12.871	-1.173	-1.173	0.000	0.000	0.000	0.000
61	A	98	PRO	0	0.002	0.001	14.423	1.148	1.148	0.000	0.000	0.000	0.000
62	A	99	TYR	0	-0.010	-0.009	14.834	-0.227	-0.227	0.000	0.000	0.000	0.000
63	A	100	LEU	0	0.012	0.022	18.846	-0.438	-0.438	0.000	0.000	0.000	0.000
64	A	101	ARG	1	0.761	0.820	22.551	-10.908	-10.908	0.000	0.000	0.000	0.000
65	A	102	GLY	0	0.007	0.007	25.114	-0.295	-0.295	0.000	0.000	0.000	0.000
66	A	103	TYR	0	0.023	0.007	21.271	-0.192	-0.192	0.000	0.000	0.000	0.000
67	A	104	GLY	0	0.051	0.016	18.655	0.464	0.464	0.000	0.000	0.000	0.000
68	A	105	THR	0	-0.056	-0.033	16.237	-0.655	-0.655	0.000	0.000	0.000	0.000
69	A	106	THR	0	-0.040	-0.014	18.888	0.083	0.083	0.000	0.000	0.000	0.000
70	A	107	ARG	1	0.911	0.971	20.891	-13.704	-13.704	0.000	0.000	0.000	0.000
71	A	108	PHE	0	0.038	0.016	24.283	0.112	0.112	0.000	0.000	0.000	0.000
72	A	109	LEU	0	-0.079	-0.039	25.111	0.161	0.161	0.000	0.000	0.000	0.000
73	A	110	SER	0	-0.004	0.000	27.885	-0.144	-0.144	0.000	0.000	0.000	0.000
74	A	111	ALA	0	0.045	0.019	31.323	0.120	0.120	0.000	0.000	0.000	0.000
75	A	112	SER	0	0.010	0.000	33.136	-0.062	-0.062	0.000	0.000	0.000	0.000
76	A	113	THR	0	-0.027	0.004	31.541	-0.270	-0.270	0.000	0.000	0.000	0.000
77	A	114	PRO	0	0.037	0.023	33.590	0.156	0.156	0.000	0.000	0.000	0.000
78	A	115	ARG	1	0.768	0.865	29.719	-10.234	-10.234	0.000	0.000	0.000	0.000
79	A	116	ASN	0	-0.057	-0.065	33.012	-0.066	-0.066	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.049	0.010	31.479	0.392	0.392	0.000	0.000	0.000	0.000
81	A	118	GLN	0	-0.011	-0.002	32.502	-0.058	-0.058	0.000	0.000	0.000	0.000
82	A	119	PRO	0	0.027	0.004	32.223	0.325	0.325	0.000	0.000	0.000	0.000
83	A	120	SER	0	-0.037	-0.057	31.264	0.324	0.324	0.000	0.000	0.000	0.000
84	A	121	ALA	0	-0.023	-0.002	31.373	0.150	0.150	0.000	0.000	0.000	0.000
85	A	122	MET	0	0.020	0.031	26.965	0.359	0.359	0.000	0.000	0.000	0.000
86	A	123	ALA	0	0.020	0.011	26.528	0.445	0.445	0.000	0.000	0.000	0.000
87	A	124	ALA	0	0.011	0.001	27.579	0.223	0.223	0.000	0.000	0.000	0.000
88	A	125	ASP	-1	-0.792	-0.864	24.524	12.088	12.088	0.000	0.000	0.000	0.000
89	A	126	ILE	0	0.017	0.006	21.367	0.559	0.559	0.000	0.000	0.000	0.000
90	A	127	VAL	0	0.010	0.009	23.533	0.340	0.340	0.000	0.000	0.000	0.000
91	A	128	HIS	0	0.011	-0.001	25.335	0.217	0.217	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.017	-0.005	17.798	0.220	0.220	0.000	0.000	0.000	0.000
93	A	130	MET	0	-0.056	-0.016	20.754	0.485	0.485	0.000	0.000	0.000	0.000
94	A	131	ASP	-1	-0.801	-0.872	22.198	11.832	11.832	0.000	0.000	0.000	0.000
95	A	132	ALA	0	-0.029	-0.004	21.299	0.058	0.058	0.000	0.000	0.000	0.000
96	A	133	LEU	0	-0.044	-0.028	15.899	0.441	0.441	0.000	0.000	0.000	0.000
97	A	134	ASN	0	-0.077	-0.035	19.300	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	135	ILE	0	0.003	0.015	17.459	-0.188	-0.188	0.000	0.000	0.000	0.000
99	A	136	ARG	1	0.925	0.957	21.853	-11.710	-11.710	0.000	0.000	0.000	0.000
100	A	137	GLN	0	-0.030	-0.029	23.856	-0.479	-0.479	0.000	0.000	0.000	0.000
101	A	138	ALA	0	0.018	0.018	20.511	0.514	0.514	0.000	0.000	0.000	0.000
102	A	139	ASP	-1	-0.782	-0.835	20.701	12.595	12.595	0.000	0.000	0.000	0.000
103	A	140	LEU	0	-0.016	-0.004	20.790	0.736	0.736	0.000	0.000	0.000	0.000
104	A	141	ALA	0	0.033	0.007	20.305	-0.493	-0.493	0.000	0.000	0.000	0.000
105	A	142	GLY	0	0.027	0.010	21.624	0.625	0.625	0.000	0.000	0.000	0.000
106	A	143	PHE	0	0.070	0.026	21.445	-0.398	-0.398	0.000	0.000	0.000	0.000
107	A	144	ASP	-1	-0.732	-0.850	25.945	11.324	11.324	0.000	0.000	0.000	0.000
108	A	145	TRP	0	-0.030	-0.039	26.815	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	146	GLY	0	0.040	0.039	24.322	-0.098	-0.098	0.000	0.000	0.000	0.000
110	A	147	ALA	0	-0.011	0.008	25.234	0.116	0.116	0.000	0.000	0.000	0.000
111	A	148	ARG	1	0.888	0.942	27.403	-10.505	-10.505	0.000	0.000	0.000	0.000
112	A	149	THR	0	-0.050	-0.041	25.452	-0.285	-0.285	0.000	0.000	0.000	0.000
113	A	150	ALA	0	0.026	0.008	25.072	-0.108	-0.108	0.000	0.000	0.000	0.000
114	A	151	ASP	-1	-0.777	-0.879	26.919	10.145	10.145	0.000	0.000	0.000	0.000
115	A	152	ILE	0	-0.007	-0.014	30.575	-0.339	-0.339	0.000	0.000	0.000	0.000
116	A	153	VAL	0	-0.001	-0.001	26.584	-0.283	-0.283	0.000	0.000	0.000	0.000
117	A	154	ALA	0	0.001	0.001	29.184	-0.193	-0.193	0.000	0.000	0.000	0.000
118	A	155	ALA	0	-0.015	-0.005	30.664	-0.280	-0.280	0.000	0.000	0.000	0.000
119	A	156	LEU	0	-0.071	-0.038	33.352	-0.336	-0.336	0.000	0.000	0.000	0.000
120	A	157	TRP	0	-0.007	-0.002	30.918	-0.212	-0.212	0.000	0.000	0.000	0.000
121	A	158	PRO	0	0.086	0.046	30.852	0.331	0.331	0.000	0.000	0.000	0.000
122	A	159	GLN	0	-0.030	-0.015	30.480	0.309	0.309	0.000	0.000	0.000	0.000
123	A	160	ARG	1	0.746	0.836	25.309	-11.536	-11.536	0.000	0.000	0.000	0.000
124	A	161	VAL	0	0.005	0.004	25.777	0.548	0.548	0.000	0.000	0.000	0.000
125	A	162	LYS	1	0.721	0.852	22.669	-13.280	-13.280	0.000	0.000	0.000	0.000
126	A	163	SER	0	-0.063	-0.053	24.216	-0.324	-0.324	0.000	0.000	0.000	0.000
127	A	164	LEU	0	-0.002	-0.002	25.346	0.380	0.380	0.000	0.000	0.000	0.000
128	A	165	VAL	0	0.016	0.007	23.385	-0.276	-0.276	0.000	0.000	0.000	0.000
129	A	166	SER	0	-0.023	-0.035	25.205	0.439	0.439	0.000	0.000	0.000	0.000
130	A	167	VAL	0	0.002	-0.003	25.449	-0.335	-0.335	0.000	0.000	0.000	0.000
131	A	168	SER	0	-0.071	-0.064	28.332	0.010	0.010	0.000	0.000	0.000	0.000
132	A	169	GLY	0	-0.023	-0.020	31.307	-0.341	-0.341	0.000	0.000	0.000	0.000
133	A	170	TYR	0	-0.022	-0.046	32.389	0.056	0.056	0.000	0.000	0.000	0.000
134	A	171	LEU	0	-0.013	-0.007	30.641	-0.281	-0.281	0.000	0.000	0.000	0.000
135	A	172	ILE	0	-0.044	-0.011	33.977	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	173	SER	0	-0.001	-0.011	35.848	-0.249	-0.249	0.000	0.000	0.000	0.000
137	A	174	SER	0	0.007	-0.002	38.648	0.085	0.085	0.000	0.000	0.000	0.000
138	A	175	GLN	0	-0.024	-0.026	41.079	-0.124	-0.124	0.000	0.000	0.000	0.000
139	A	176	GLN	0	0.024	0.024	42.856	-0.039	-0.039	0.000	0.000	0.000	0.000
140	A	177	ILE	0	-0.023	-0.004	42.337	-0.146	-0.146	0.000	0.000	0.000	0.000
141	A	178	GLY	0	0.010	0.006	42.232	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	179	GLU	-1	-0.888	-0.947	43.095	6.723	6.723	0.000	0.000	0.000	0.000
143	A	180	LYS	1	0.742	0.868	46.139	-6.834	-6.834	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.016	0.023	46.316	0.129	0.129	0.000	0.000	0.000	0.000
145	A	182	LEU	0	-0.042	-0.022	42.806	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	183	PRO	0	0.020	-0.003	46.764	-0.103	-0.103	0.000	0.000	0.000	0.000
147	A	184	PRO	0	0.043	0.013	46.975	0.163	0.163	0.000	0.000	0.000	0.000
148	A	185	GLN	0	0.037	0.014	45.619	0.128	0.128	0.000	0.000	0.000	0.000
149	A	186	ALA	0	0.022	0.026	42.802	0.190	0.190	0.000	0.000	0.000	0.000
150	A	187	GLU	-1	-0.814	-0.901	42.204	7.501	7.501	0.000	0.000	0.000	0.000
151	A	188	LEU	0	-0.031	-0.020	42.629	0.121	0.121	0.000	0.000	0.000	0.000
152	A	189	SER	0	-0.031	-0.037	38.953	0.203	0.203	0.000	0.000	0.000	0.000
153	A	190	TRP	0	0.042	0.008	35.660	0.368	0.368	0.000	0.000	0.000	0.000
154	A	191	TRP	0	-0.042	-0.029	36.589	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	192	TYR	0	0.038	0.020	34.272	-0.177	-0.177	0.000	0.000	0.000	0.000
156	A	193	GLN	0	0.012	0.012	37.911	0.200	0.200	0.000	0.000	0.000	0.000
157	A	194	PHE	0	0.037	0.014	38.738	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	195	TYR	0	-0.018	0.008	38.690	-0.217	-0.217	0.000	0.000	0.000	0.000
159	A	196	PHE	0	-0.024	-0.013	34.129	-0.115	-0.115	0.000	0.000	0.000	0.000
160	A	197	ALA	0	0.055	0.041	39.357	0.009	0.009	0.000	0.000	0.000	0.000
161	A	198	THR	0	-0.047	-0.023	42.366	-0.154	-0.154	0.000	0.000	0.000	0.000
162	A	199	PRO	0	0.058	0.009	41.958	0.202	0.202	0.000	0.000	0.000	0.000
163	A	200	ARG	1	0.964	0.985	41.785	-7.135	-7.135	0.000	0.000	0.000	0.000
164	A	201	GLY	0	0.036	0.014	40.087	0.127	0.127	0.000	0.000	0.000	0.000
165	A	202	GLU	-1	-0.786	-0.868	37.049	8.720	8.720	0.000	0.000	0.000	0.000
166	A	203	ALA	0	-0.029	-0.011	36.999	0.247	0.247	0.000	0.000	0.000	0.000
167	A	204	GLY	0	0.008	0.001	37.795	0.161	0.161	0.000	0.000	0.000	0.000
168	A	205	TYR	0	0.009	-0.021	28.778	0.086	0.086	0.000	0.000	0.000	0.000
169	A	206	ARG	1	0.846	0.907	33.090	-8.731	-8.731	0.000	0.000	0.000	0.000
170	A	207	GLN	0	-0.049	-0.024	33.745	0.065	0.065	0.000	0.000	0.000	0.000
171	A	208	ASN	0	-0.042	-0.022	33.646	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	209	THR	0	-0.013	-0.012	28.674	0.092	0.092	0.000	0.000	0.000	0.000
173	A	210	HIS	0	-0.008	-0.015	25.766	0.591	0.591	0.000	0.000	0.000	0.000
174	A	211	ASP	-1	-0.825	-0.912	28.568	10.684	10.684	0.000	0.000	0.000	0.000
175	A	212	PHE	0	-0.020	-0.012	31.247	-0.200	-0.200	0.000	0.000	0.000	0.000
176	A	213	ALA	0	0.031	0.006	27.430	-0.091	-0.091	0.000	0.000	0.000	0.000
177	A	214	LYS	1	0.889	0.951	27.264	-11.404	-11.404	0.000	0.000	0.000	0.000
178	A	215	PHE	0	-0.009	-0.008	28.990	-0.084	-0.084	0.000	0.000	0.000	0.000
179	A	216	ILE	0	-0.029	-0.012	30.344	-0.142	-0.142	0.000	0.000	0.000	0.000
180	A	217	TRP	0	-0.001	-0.018	21.185	0.163	0.163	0.000	0.000	0.000	0.000
181	A	218	HIS	0	0.002	-0.006	28.937	-0.172	-0.172	0.000	0.000	0.000	0.000
182	A	219	GLN	0	-0.004	0.012	31.386	-0.171	-0.171	0.000	0.000	0.000	0.000
183	A	220	ALA	0	-0.014	0.001	29.821	-0.198	-0.198	0.000	0.000	0.000	0.000
184	A	221	SER	0	-0.016	-0.046	27.756	-0.172	-0.172	0.000	0.000	0.000	0.000
185	A	222	PRO	0	-0.007	0.012	30.018	0.250	0.250	0.000	0.000	0.000	0.000
186	A	223	GLN	0	-0.004	-0.003	31.490	0.116	0.116	0.000	0.000	0.000	0.000
187	A	224	TRP	0	-0.010	0.008	21.398	0.132	0.132	0.000	0.000	0.000	0.000
188	A	225	GLN	0	-0.029	-0.014	27.281	0.023	0.023	0.000	0.000	0.000	0.000
189	A	226	PHE	0	-0.025	-0.001	22.965	0.497	0.497	0.000	0.000	0.000	0.000
190	A	227	SER	0	0.039	0.025	20.885	-0.264	-0.264	0.000	0.000	0.000	0.000
191	A	228	ASP	-1	-0.810	-0.913	22.803	12.448	12.448	0.000	0.000	0.000	0.000
192	A	229	ALA	0	-0.011	-0.009	18.987	0.200	0.200	0.000	0.000	0.000	0.000
193	A	230	THR	0	-0.038	-0.026	18.442	1.088	1.088	0.000	0.000	0.000	0.000
194	A	231	PHE	0	-0.013	0.006	19.449	0.427	0.427	0.000	0.000	0.000	0.000
195	A	232	ALA	0	0.021	0.002	20.721	0.203	0.203	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.761	0.857	10.773	-27.578	-27.578	0.000	0.000	0.000	0.000
197	A	234	THR	0	-0.001	-0.006	17.776	0.570	0.570	0.000	0.000	0.000	0.000
198	A	235	ALA	0	-0.006	-0.008	19.584	-0.367	-0.367	0.000	0.000	0.000	0.000
199	A	236	ARG	1	0.970	0.994	17.676	-17.363	-17.363	0.000	0.000	0.000	0.000
200	A	237	ALA	0	-0.059	-0.026	19.068	0.017	0.017	0.000	0.000	0.000	0.000
201	A	238	LEU	0	0.006	-0.013	20.856	-0.400	-0.400	0.000	0.000	0.000	0.000
202	A	239	ASP	-1	-0.890	-0.939	23.662	12.938	12.938	0.000	0.000	0.000	0.000
203	A	240	ASN	0	-0.070	-0.041	22.357	-0.856	-0.856	0.000	0.000	0.000	0.000
204	A	241	PRO	0	0.001	-0.003	24.794	-0.425	-0.425	0.000	0.000	0.000	0.000
205	A	242	ASP	-1	-0.817	-0.900	27.067	10.948	10.948	0.000	0.000	0.000	0.000
206	A	243	HIS	0	0.028	0.044	25.941	-0.603	-0.603	0.000	0.000	0.000	0.000
207	A	244	VAL	0	0.006	0.005	27.945	-0.279	-0.279	0.000	0.000	0.000	0.000
208	A	245	ALA	0	-0.005	-0.003	31.500	-0.277	-0.277	0.000	0.000	0.000	0.000
209	A	246	ILE	0	0.008	0.004	28.283	-0.292	-0.292	0.000	0.000	0.000	0.000
210	A	247	THR	0	-0.013	-0.009	29.749	-0.107	-0.107	0.000	0.000	0.000	0.000
211	A	248	ILE	0	-0.037	-0.015	31.789	-0.245	-0.245	0.000	0.000	0.000	0.000
212	A	249	SER	0	-0.002	-0.010	34.167	-0.144	-0.144	0.000	0.000	0.000	0.000
213	A	250	ASN	0	0.021	0.021	32.269	-0.120	-0.120	0.000	0.000	0.000	0.000
214	A	251	TYR	0	-0.024	-0.021	31.792	-0.229	-0.229	0.000	0.000	0.000	0.000
215	A	252	ARG	1	0.842	0.923	36.959	-8.422	-8.422	0.000	0.000	0.000	0.000
216	A	253	TRP	0	0.014	0.007	37.319	-0.166	-0.166	0.000	0.000	0.000	0.000
217	A	254	ARG	1	0.889	0.946	36.677	-8.671	-8.671	0.000	0.000	0.000	0.000
218	A	255	LEU	0	-0.015	-0.003	39.208	-0.135	-0.135	0.000	0.000	0.000	0.000
219	A	256	GLY	0	0.002	0.004	42.311	-0.205	-0.205	0.000	0.000	0.000	0.000
220	A	257	LEU	0	-0.067	-0.022	43.214	-0.147	-0.147	0.000	0.000	0.000	0.000
221	A	258	GLU	-1	-0.836	-0.901	38.162	8.502	8.502	0.000	0.000	0.000	0.000
222	A	259	LYS	1	0.943	0.979	41.946	-6.994	-6.994	0.000	0.000	0.000	0.000
223	A	260	GLY	0	0.050	0.026	38.748	0.117	0.117	0.000	0.000	0.000	0.000
224	A	261	GLU	-1	-0.787	-0.883	34.808	9.037	9.037	0.000	0.000	0.000	0.000
225	A	262	ALA	0	0.011	-0.011	39.038	0.023	0.023	0.000	0.000	0.000	0.000
226	A	263	LYS	1	0.761	0.874	33.029	-9.625	-9.625	0.000	0.000	0.000	0.000
227	A	264	TYR	0	0.000	-0.006	31.530	0.179	0.179	0.000	0.000	0.000	0.000
228	A	265	ALA	0	-0.004	0.011	37.319	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	266	GLY	0	0.048	0.022	40.794	-0.095	-0.095	0.000	0.000	0.000	0.000
230	A	267	TYR	0	-0.022	-0.017	33.807	-0.073	-0.073	0.000	0.000	0.000	0.000
231	A	268	GLU	-1	-0.702	-0.824	36.179	8.921	8.921	0.000	0.000	0.000	0.000
232	A	269	GLN	0	-0.040	-0.011	39.349	-0.042	-0.042	0.000	0.000	0.000	0.000
233	A	270	ARG	1	0.844	0.922	36.441	-8.605	-8.605	0.000	0.000	0.000	0.000
234	A	271	LEU	0	0.014	0.000	34.962	-0.025	-0.025	0.000	0.000	0.000	0.000
235	A	272	ALA	0	-0.003	-0.009	39.267	-0.029	-0.029	0.000	0.000	0.000	0.000
236	A	273	ALA	0	-0.038	-0.008	42.633	-0.126	-0.126	0.000	0.000	0.000	0.000
237	A	274	LEU	0	-0.048	-0.003	40.057	-0.057	-0.057	0.000	0.000	0.000	0.000
238	A	275	PRO	0	0.030	0.038	37.766	-0.075	-0.075	0.000	0.000	0.000	0.000
239	A	276	PRO	0	-0.003	0.010	38.001	0.209	0.209	0.000	0.000	0.000	0.000
240	A	277	ILE	0	-0.013	0.000	32.025	0.041	0.041	0.000	0.000	0.000	0.000
241	A	278	THR	0	0.006	-0.014	35.210	0.024	0.024	0.000	0.000	0.000	0.000
242	A	279	VAL	0	-0.004	0.008	29.578	-0.099	-0.099	0.000	0.000	0.000	0.000
243	A	280	PRO	0	-0.024	-0.015	28.947	-0.135	-0.135	0.000	0.000	0.000	0.000
244	A	281	THR	0	-0.009	-0.008	29.004	0.406	0.406	0.000	0.000	0.000	0.000
245	A	282	ILE	0	-0.017	-0.002	26.264	-0.320	-0.320	0.000	0.000	0.000	0.000
246	A	283	THR	0	0.000	0.006	28.001	0.248	0.248	0.000	0.000	0.000	0.000
247	A	284	LEU	0	-0.009	-0.009	24.636	0.040	0.040	0.000	0.000	0.000	0.000
248	A	285	GLU	-1	-0.748	-0.842	29.256	9.913	9.913	0.000	0.000	0.000	0.000
249	A	286	GLY	0	0.029	0.024	30.075	0.155	0.155	0.000	0.000	0.000	0.000
250	A	287	ALA	0	-0.028	-0.019	30.630	-0.295	-0.295	0.000	0.000	0.000	0.000
251	A	288	ASN	0	-0.084	-0.047	31.959	-0.527	-0.527	0.000	0.000	0.000	0.000
252	A	289	ASN	0	-0.034	-0.027	31.644	0.141	0.141	0.000	0.000	0.000	0.000
253	A	290	GLY	0	-0.010	-0.001	32.861	-0.342	-0.342	0.000	0.000	0.000	0.000
254	A	291	ALA	0	0.001	0.013	32.368	-0.226	-0.226	0.000	0.000	0.000	0.000
255	A	292	PRO	0	-0.033	-0.011	34.402	-0.099	-0.099	0.000	0.000	0.000	0.000
256	A	293	HIS	1	0.853	0.935	34.160	-8.929	-8.929	0.000	0.000	0.000	0.000
257	A	294	PRO	0	-0.007	0.010	35.398	-0.263	-0.263	0.000	0.000	0.000	0.000
258	A	295	ALA	0	0.049	0.020	37.201	0.165	0.165	0.000	0.000	0.000	0.000
259	A	296	PRO	0	0.074	0.034	35.773	-0.167	-0.167	0.000	0.000	0.000	0.000
260	A	297	ALA	0	-0.009	-0.008	37.957	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	298	SER	0	-0.099	-0.059	40.306	-0.087	-0.087	0.000	0.000	0.000	0.000
262	A	299	TYR	0	0.040	0.033	33.979	-0.056	-0.056	0.000	0.000	0.000	0.000
263	A	300	ARG	1	0.920	0.973	37.985	-8.114	-8.114	0.000	0.000	0.000	0.000
264	A	301	ALA	0	0.001	-0.011	38.977	0.075	0.075	0.000	0.000	0.000	0.000
265	A	302	LYS	1	0.794	0.908	37.509	-7.939	-7.939	0.000	0.000	0.000	0.000
266	A	303	PHE	0	0.038	0.023	32.454	0.131	0.131	0.000	0.000	0.000	0.000
267	A	304	THR	0	0.008	0.001	36.924	-0.042	-0.042	0.000	0.000	0.000	0.000
268	A	305	GLY	0	0.044	0.037	35.223	-0.140	-0.140	0.000	0.000	0.000	0.000
269	A	306	LYS	1	0.845	0.925	31.747	-9.588	-9.588	0.000	0.000	0.000	0.000
270	A	307	TYR	0	-0.020	-0.040	33.096	0.072	0.072	0.000	0.000	0.000	0.000
271	A	308	GLU	-1	-0.812	-0.863	29.837	10.005	10.005	0.000	0.000	0.000	0.000
272	A	309	HIS	0	-0.045	-0.019	31.761	0.238	0.238	0.000	0.000	0.000	0.000
273	A	310	ARG	1	0.761	0.833	25.370	-11.147	-11.147	0.000	0.000	0.000	0.000
274	A	311	ASP	-1	-0.848	-0.913	30.083	9.356	9.356	0.000	0.000	0.000	0.000
275	A	312	LEU	0	0.001	-0.005	25.604	0.014	0.014	0.000	0.000	0.000	0.000
276	A	313	PRO	0	0.003	0.002	28.702	-0.176	-0.176	0.000	0.000	0.000	0.000
277	A	314	GLY	0	0.015	0.002	29.083	0.344	0.344	0.000	0.000	0.000	0.000
278	A	315	ALA	0	-0.018	-0.026	28.307	-0.190	-0.190	0.000	0.000	0.000	0.000
279	A	316	VAL	0	0.005	0.023	25.751	0.057	0.057	0.000	0.000	0.000	0.000
280	A	317	GLY	0	0.013	-0.008	28.041	-0.502	-0.502	0.000	0.000	0.000	0.000
281	A	318	HIS	0	0.006	0.006	28.653	0.322	0.322	0.000	0.000	0.000	0.000
282	A	319	ASN	0	-0.002	-0.009	21.619	0.383	0.383	0.000	0.000	0.000	0.000
283	A	320	PRO	0	0.046	0.009	23.311	0.578	0.578	0.000	0.000	0.000	0.000
284	A	321	PRO	0	-0.060	-0.016	18.786	0.241	0.241	0.000	0.000	0.000	0.000
285	A	322	GLN	0	0.047	0.013	17.935	0.413	0.413	0.000	0.000	0.000	0.000
286	A	323	GLU	-1	-0.812	-0.866	19.973	12.177	12.177	0.000	0.000	0.000	0.000
287	A	324	ASP	-1	-0.828	-0.908	21.427	13.287	13.287	0.000	0.000	0.000	0.000
288	A	325	PRO	0	0.027	0.010	16.183	-0.074	-0.074	0.000	0.000	0.000	0.000
289	A	326	THR	0	-0.035	-0.035	18.018	0.490	0.490	0.000	0.000	0.000	0.000
290	A	327	ALA	0	-0.005	-0.001	19.110	-0.118	-0.118	0.000	0.000	0.000	0.000
291	A	328	PHE	0	0.018	0.010	19.096	-0.141	-0.141	0.000	0.000	0.000	0.000
292	A	329	VAL	0	-0.001	-0.006	15.216	0.038	0.038	0.000	0.000	0.000	0.000
293	A	330	GLN	0	-0.034	-0.021	18.228	0.218	0.218	0.000	0.000	0.000	0.000
294	A	331	ALA	0	0.003	0.002	21.077	-0.450	-0.450	0.000	0.000	0.000	0.000
295	A	332	VAL	0	-0.001	-0.005	18.455	-0.323	-0.323	0.000	0.000	0.000	0.000
296	A	333	VAL	0	-0.011	-0.007	17.984	-0.217	-0.217	0.000	0.000	0.000	0.000
297	A	334	ASP	-1	-0.796	-0.884	20.683	11.231	11.231	0.000	0.000	0.000	0.000
298	A	335	ALA	0	-0.019	-0.009	24.009	-0.453	-0.453	0.000	0.000	0.000	0.000
299	A	336	ASP	-1	-0.830	-0.881	21.271	13.355	13.355	0.000	0.000	0.000	0.000
300	A	337	ARG	1	0.931	0.982	23.422	-11.336	-11.336	0.000	0.000	0.000	0.000
301	A	338	LEU	0	-0.079	-0.040	25.820	-0.884	-0.884	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:ASP)