FMO DATABASE

FMODB ID: 727NK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4524804.166659
FMO2-HF: Nuclear repulsion	4410616.223443
FMO2-HF: Total energy	-114187.943216
FMO2-MP2: Total energy	-114530.589872

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.
-182.001	-185.576	33.656	-15.265	-14.815	0.186

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 : -0.788 / q_NPA : -0.889

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	0.036	0.026	1.853	-23.532	-24.000	10.109	-5.000	-4.640	0.049
4	A	41	ALA	0	-0.049	-0.029	2.284	-6.971	-4.326	2.706	-1.488	-3.862	0.020
5	A	42	PHE	0	0.010	-0.004	3.335	-9.569	-9.863	0.201	0.701	-0.609	0.006
6	A	43	ASP	-1	-0.842	-0.910	6.209	28.291	28.291	0.000	0.000	0.000	0.000
7	A	44	LYS	1	0.748	0.874	1.659	-132.837	-138.295	20.640	-9.478	-5.704	0.111
8	A	45	ILE	0	-0.012	-0.001	7.149	-1.405	-1.405	0.000	0.000	0.000	0.000
9	A	46	GLN	0	-0.028	-0.003	8.360	-1.903	-1.903	0.000	0.000	0.000	0.000
10	A	47	GLN	0	-0.012	-0.011	12.391	-0.575	-0.575	0.000	0.000	0.000	0.000
11	A	48	ILE	0	0.012	0.015	16.185	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	49	ARG	1	0.923	0.968	18.913	-12.529	-12.529	0.000	0.000	0.000	0.000
13	A	50	ALA	0	0.056	0.016	22.297	0.015	0.015	0.000	0.000	0.000	0.000
14	A	51	GLY	0	0.030	0.030	24.175	-0.118	-0.118	0.000	0.000	0.000	0.000
15	A	52	ASP	-1	-0.866	-0.931	27.848	10.025	10.025	0.000	0.000	0.000	0.000
16	A	53	LEU	0	-0.036	-0.023	23.877	-0.074	-0.074	0.000	0.000	0.000	0.000
17	A	54	ASN	0	-0.047	-0.027	19.848	0.417	0.417	0.000	0.000	0.000	0.000
18	A	55	ILE	0	0.048	0.027	18.214	0.025	0.025	0.000	0.000	0.000	0.000
19	A	56	GLY	0	0.038	0.020	16.115	0.591	0.591	0.000	0.000	0.000	0.000
20	A	57	TYR	0	-0.022	-0.026	13.644	-0.893	-0.893	0.000	0.000	0.000	0.000
21	A	58	VAL	0	0.033	0.034	8.343	1.384	1.384	0.000	0.000	0.000	0.000
22	A	59	ASP	-1	-0.753	-0.853	9.320	21.437	21.437	0.000	0.000	0.000	0.000
23	A	60	ILE	0	0.008	0.015	6.051	3.532	3.532	0.000	0.000	0.000	0.000
24	A	61	GLY	0	0.053	0.026	6.968	-3.478	-3.478	0.000	0.000	0.000	0.000
25	A	62	PRO	0	-0.021	0.006	8.788	0.856	0.856	0.000	0.000	0.000	0.000
26	A	63	ARG	1	0.820	0.867	9.945	-26.603	-26.603	0.000	0.000	0.000	0.000
27	A	64	ASP	-1	-0.931	-0.958	13.214	16.736	16.736	0.000	0.000	0.000	0.000
28	A	65	GLY	0	-0.008	0.012	14.475	-0.822	-0.822	0.000	0.000	0.000	0.000
29	A	66	GLN	0	-0.035	-0.029	15.457	-0.387	-0.387	0.000	0.000	0.000	0.000
30	A	67	PRO	0	0.009	-0.003	16.427	0.753	0.753	0.000	0.000	0.000	0.000
31	A	68	VAL	0	0.005	0.012	15.996	-0.991	-0.991	0.000	0.000	0.000	0.000
32	A	69	ILE	0	-0.022	-0.014	16.196	1.107	1.107	0.000	0.000	0.000	0.000
33	A	70	LEU	0	-0.036	-0.006	14.744	-0.848	-0.848	0.000	0.000	0.000	0.000
34	A	71	LEU	0	0.019	0.003	18.334	0.516	0.516	0.000	0.000	0.000	0.000
35	A	72	HIS	0	-0.012	0.011	19.330	0.007	0.007	0.000	0.000	0.000	0.000
36	A	73	GLY	0	0.033	0.020	21.684	-0.460	-0.460	0.000	0.000	0.000	0.000
37	A	74	TRP	0	-0.015	0.016	24.422	0.434	0.434	0.000	0.000	0.000	0.000
38	A	75	PRO	0	-0.009	-0.004	26.514	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	76	TYR	0	0.029	-0.017	22.169	0.328	0.328	0.000	0.000	0.000	0.000
40	A	77	ASP	-1	-0.733	-0.893	17.556	18.478	18.478	0.000	0.000	0.000	0.000
41	A	78	ILE	0	0.023	0.020	12.717	-0.173	-0.173	0.000	0.000	0.000	0.000
42	A	79	GLN	0	0.038	0.021	12.563	1.984	1.984	0.000	0.000	0.000	0.000
43	A	80	SER	0	-0.047	-0.036	15.796	-0.175	-0.175	0.000	0.000	0.000	0.000
44	A	81	TYR	0	-0.034	-0.049	14.842	-0.403	-0.403	0.000	0.000	0.000	0.000
45	A	82	ALA	0	0.017	0.024	11.883	1.254	1.254	0.000	0.000	0.000	0.000
46	A	83	GLN	0	-0.009	-0.011	10.785	1.239	1.239	0.000	0.000	0.000	0.000
47	A	84	VAL	0	0.021	0.011	11.755	0.508	0.508	0.000	0.000	0.000	0.000
48	A	85	ALA	0	0.022	0.009	10.964	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	86	PRO	0	-0.004	-0.007	6.293	0.385	0.385	0.000	0.000	0.000	0.000
50	A	87	ALA	0	0.013	0.025	8.109	0.029	0.029	0.000	0.000	0.000	0.000
51	A	88	LEU	0	0.004	-0.009	10.594	-0.737	-0.737	0.000	0.000	0.000	0.000
52	A	89	ALA	0	-0.003	-0.003	7.556	-0.596	-0.596	0.000	0.000	0.000	0.000
53	A	90	GLN	0	-0.076	-0.032	7.572	-0.362	-0.362	0.000	0.000	0.000	0.000
54	A	91	LYS	1	0.912	0.951	8.762	-17.813	-17.813	0.000	0.000	0.000	0.000
55	A	92	GLY	0	0.004	0.013	11.212	-1.223	-1.223	0.000	0.000	0.000	0.000
56	A	93	TYR	0	-0.067	-0.048	12.531	-0.525	-0.525	0.000	0.000	0.000	0.000
57	A	94	ARG	1	0.837	0.909	11.587	-18.323	-18.323	0.000	0.000	0.000	0.000
58	A	95	VAL	0	-0.009	-0.018	11.268	-1.492	-1.492	0.000	0.000	0.000	0.000
59	A	96	ILE	0	-0.023	-0.005	11.773	1.949	1.949	0.000	0.000	0.000	0.000
60	A	97	VAL	0	-0.002	-0.012	12.805	-1.343	-1.343	0.000	0.000	0.000	0.000
61	A	98	PRO	0	-0.006	-0.001	14.486	1.092	1.092	0.000	0.000	0.000	0.000
62	A	99	TYR	0	0.000	0.002	15.080	-0.158	-0.158	0.000	0.000	0.000	0.000
63	A	100	LEU	0	0.000	0.005	18.938	-0.462	-0.462	0.000	0.000	0.000	0.000
64	A	101	ARG	1	0.817	0.850	22.599	-10.918	-10.918	0.000	0.000	0.000	0.000
65	A	102	GLY	0	0.004	-0.001	25.151	-0.256	-0.256	0.000	0.000	0.000	0.000
66	A	103	TYR	0	0.016	0.012	21.368	-0.151	-0.151	0.000	0.000	0.000	0.000
67	A	104	GLY	0	0.050	0.015	18.788	0.441	0.441	0.000	0.000	0.000	0.000
68	A	105	THR	0	-0.047	-0.031	16.225	-0.631	-0.631	0.000	0.000	0.000	0.000
69	A	106	THR	0	-0.033	-0.012	18.857	0.196	0.196	0.000	0.000	0.000	0.000
70	A	107	ARG	1	0.919	0.975	20.892	-13.833	-13.833	0.000	0.000	0.000	0.000
71	A	108	PHE	0	0.050	0.017	24.085	0.069	0.069	0.000	0.000	0.000	0.000
72	A	109	LEU	0	-0.101	-0.044	24.904	0.020	0.020	0.000	0.000	0.000	0.000
73	A	110	SER	0	0.011	0.003	27.957	-0.186	-0.186	0.000	0.000	0.000	0.000
74	A	111	ALA	0	0.035	0.005	31.609	0.059	0.059	0.000	0.000	0.000	0.000
75	A	112	SER	0	0.028	0.015	33.282	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	113	THR	0	-0.048	-0.012	31.724	-0.252	-0.252	0.000	0.000	0.000	0.000
77	A	114	PRO	0	0.038	0.019	33.860	0.142	0.142	0.000	0.000	0.000	0.000
78	A	115	ARG	1	0.796	0.891	29.897	-10.177	-10.177	0.000	0.000	0.000	0.000
79	A	116	ASN	0	-0.054	-0.053	32.807	-0.100	-0.100	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.056	0.015	31.578	0.386	0.386	0.000	0.000	0.000	0.000
81	A	118	GLN	0	-0.002	0.004	32.624	-0.066	-0.066	0.000	0.000	0.000	0.000
82	A	119	PRO	0	0.042	0.009	32.342	0.331	0.331	0.000	0.000	0.000	0.000
83	A	120	SER	0	-0.046	-0.066	31.493	0.332	0.332	0.000	0.000	0.000	0.000
84	A	121	ALA	0	-0.032	-0.002	31.554	0.152	0.152	0.000	0.000	0.000	0.000
85	A	122	MET	0	0.025	0.035	27.208	0.345	0.345	0.000	0.000	0.000	0.000
86	A	123	ALA	0	0.025	0.011	26.813	0.433	0.433	0.000	0.000	0.000	0.000
87	A	124	ALA	0	0.006	-0.006	27.829	0.238	0.238	0.000	0.000	0.000	0.000
88	A	125	ASP	-1	-0.774	-0.847	24.808	11.972	11.972	0.000	0.000	0.000	0.000
89	A	126	ILE	0	-0.001	0.000	21.705	0.547	0.547	0.000	0.000	0.000	0.000
90	A	127	VAL	0	0.011	0.011	23.738	0.382	0.382	0.000	0.000	0.000	0.000
91	A	128	HIS	0	0.029	0.010	25.650	0.198	0.198	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.032	-0.014	18.047	0.228	0.228	0.000	0.000	0.000	0.000
93	A	130	MET	0	-0.064	-0.028	21.049	0.439	0.439	0.000	0.000	0.000	0.000
94	A	131	ASP	-1	-0.798	-0.878	22.480	11.663	11.663	0.000	0.000	0.000	0.000
95	A	132	ALA	0	-0.051	-0.013	21.479	0.039	0.039	0.000	0.000	0.000	0.000
96	A	133	LEU	0	-0.061	-0.033	16.210	0.509	0.509	0.000	0.000	0.000	0.000
97	A	134	ASN	0	-0.073	-0.028	19.611	-0.178	-0.178	0.000	0.000	0.000	0.000
98	A	135	ILE	0	0.006	0.020	17.407	0.010	0.010	0.000	0.000	0.000	0.000
99	A	136	ARG	1	0.929	0.956	21.777	-11.687	-11.687	0.000	0.000	0.000	0.000
100	A	137	GLN	0	0.006	-0.009	23.584	-0.449	-0.449	0.000	0.000	0.000	0.000
101	A	138	ALA	0	0.021	0.021	20.277	0.539	0.539	0.000	0.000	0.000	0.000
102	A	139	ASP	-1	-0.777	-0.845	20.297	12.656	12.656	0.000	0.000	0.000	0.000
103	A	140	LEU	0	-0.009	0.003	20.701	0.641	0.641	0.000	0.000	0.000	0.000
104	A	141	ALA	0	0.031	0.009	20.432	-0.470	-0.470	0.000	0.000	0.000	0.000
105	A	142	GLY	0	0.023	0.015	21.755	0.591	0.591	0.000	0.000	0.000	0.000
106	A	143	PHE	0	0.044	0.017	21.458	-0.371	-0.371	0.000	0.000	0.000	0.000
107	A	144	ASP	-1	-0.731	-0.852	25.829	11.275	11.275	0.000	0.000	0.000	0.000
108	A	145	TRP	0	-0.031	-0.044	26.900	0.019	0.019	0.000	0.000	0.000	0.000
109	A	146	GLY	0	0.056	0.039	24.479	-0.113	-0.113	0.000	0.000	0.000	0.000
110	A	147	ALA	0	0.001	0.018	25.402	0.119	0.119	0.000	0.000	0.000	0.000
111	A	148	ARG	1	0.876	0.929	27.471	-10.453	-10.453	0.000	0.000	0.000	0.000
112	A	149	THR	0	-0.058	-0.041	25.886	-0.293	-0.293	0.000	0.000	0.000	0.000
113	A	150	ALA	0	0.029	0.002	25.064	-0.126	-0.126	0.000	0.000	0.000	0.000
114	A	151	ASP	-1	-0.762	-0.863	26.971	10.030	10.030	0.000	0.000	0.000	0.000
115	A	152	ILE	0	-0.030	-0.024	30.501	-0.334	-0.334	0.000	0.000	0.000	0.000
116	A	153	VAL	0	-0.007	-0.011	26.721	-0.294	-0.294	0.000	0.000	0.000	0.000
117	A	154	ALA	0	0.005	0.007	29.145	-0.203	-0.203	0.000	0.000	0.000	0.000
118	A	155	ALA	0	-0.007	-0.002	30.581	-0.272	-0.272	0.000	0.000	0.000	0.000
119	A	156	LEU	0	-0.111	-0.058	33.378	-0.355	-0.355	0.000	0.000	0.000	0.000
120	A	157	TRP	0	-0.012	-0.013	30.598	-0.190	-0.190	0.000	0.000	0.000	0.000
121	A	158	PRO	0	0.094	0.051	30.505	0.362	0.362	0.000	0.000	0.000	0.000
122	A	159	GLN	0	-0.048	-0.025	30.450	0.337	0.337	0.000	0.000	0.000	0.000
123	A	160	ARG	1	0.755	0.845	25.244	-11.518	-11.518	0.000	0.000	0.000	0.000
124	A	161	VAL	0	-0.002	0.002	25.687	0.552	0.552	0.000	0.000	0.000	0.000
125	A	162	LYS	1	0.700	0.839	22.420	-13.153	-13.153	0.000	0.000	0.000	0.000
126	A	163	SER	0	-0.073	-0.055	23.865	-0.386	-0.386	0.000	0.000	0.000	0.000
127	A	164	LEU	0	0.008	-0.004	24.989	0.425	0.425	0.000	0.000	0.000	0.000
128	A	165	VAL	0	0.015	0.012	22.736	-0.306	-0.306	0.000	0.000	0.000	0.000
129	A	166	SER	0	-0.011	-0.039	25.205	0.416	0.416	0.000	0.000	0.000	0.000
130	A	167	VAL	0	-0.018	-0.014	25.000	-0.322	-0.322	0.000	0.000	0.000	0.000
131	A	168	SER	0	-0.066	-0.069	27.939	0.020	0.020	0.000	0.000	0.000	0.000
132	A	169	GLY	0	-0.022	-0.018	31.061	-0.342	-0.342	0.000	0.000	0.000	0.000
133	A	170	TYR	0	-0.030	-0.030	32.144	0.123	0.123	0.000	0.000	0.000	0.000
134	A	171	LEU	0	-0.015	-0.025	30.666	-0.276	-0.276	0.000	0.000	0.000	0.000
135	A	172	ILE	0	-0.031	0.003	33.973	0.010	0.010	0.000	0.000	0.000	0.000
136	A	173	SER	0	0.004	-0.018	35.950	-0.263	-0.263	0.000	0.000	0.000	0.000
137	A	174	SER	0	-0.008	-0.005	39.194	0.049	0.049	0.000	0.000	0.000	0.000
138	A	175	GLN	0	-0.018	-0.023	41.413	-0.109	-0.109	0.000	0.000	0.000	0.000
139	A	176	GLN	0	0.016	0.020	43.187	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	177	ILE	0	-0.024	-0.029	42.871	-0.124	-0.124	0.000	0.000	0.000	0.000
141	A	178	GLY	0	-0.019	-0.005	42.580	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	179	GLU	-1	-0.871	-0.926	43.313	6.721	6.721	0.000	0.000	0.000	0.000
143	A	180	LYS	1	0.759	0.887	46.523	-6.741	-6.741	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.017	0.024	46.592	0.125	0.125	0.000	0.000	0.000	0.000
145	A	182	LEU	0	-0.030	-0.016	42.730	-0.034	-0.034	0.000	0.000	0.000	0.000
146	A	183	PRO	0	-0.002	-0.016	46.571	-0.106	-0.106	0.000	0.000	0.000	0.000
147	A	184	PRO	0	0.071	0.028	47.269	0.143	0.143	0.000	0.000	0.000	0.000
148	A	185	GLN	0	0.022	-0.001	45.742	0.125	0.125	0.000	0.000	0.000	0.000
149	A	186	ALA	0	0.009	0.013	43.141	0.184	0.184	0.000	0.000	0.000	0.000
150	A	187	GLU	-1	-0.797	-0.884	42.480	7.491	7.491	0.000	0.000	0.000	0.000
151	A	188	LEU	0	-0.051	-0.029	42.965	0.133	0.133	0.000	0.000	0.000	0.000
152	A	189	SER	0	-0.020	-0.028	39.274	0.191	0.191	0.000	0.000	0.000	0.000
153	A	190	TRP	0	0.027	0.007	35.647	0.386	0.386	0.000	0.000	0.000	0.000
154	A	191	TRP	0	-0.013	-0.025	37.000	-0.083	-0.083	0.000	0.000	0.000	0.000
155	A	192	TYR	0	0.028	0.015	34.362	-0.167	-0.167	0.000	0.000	0.000	0.000
156	A	193	GLN	0	0.010	0.014	37.960	0.232	0.232	0.000	0.000	0.000	0.000
157	A	194	PHE	0	0.039	0.012	38.794	-0.062	-0.062	0.000	0.000	0.000	0.000
158	A	195	TYR	0	-0.025	0.002	38.470	-0.183	-0.183	0.000	0.000	0.000	0.000
159	A	196	PHE	0	-0.012	-0.010	34.057	-0.083	-0.083	0.000	0.000	0.000	0.000
160	A	197	ALA	0	0.043	0.030	39.165	0.023	0.023	0.000	0.000	0.000	0.000
161	A	198	THR	0	-0.047	-0.012	42.197	-0.205	-0.205	0.000	0.000	0.000	0.000
162	A	199	PRO	0	0.043	-0.001	42.064	0.197	0.197	0.000	0.000	0.000	0.000
163	A	200	ARG	1	0.992	0.997	42.114	-7.062	-7.062	0.000	0.000	0.000	0.000
164	A	201	GLY	0	0.033	0.007	40.286	0.135	0.135	0.000	0.000	0.000	0.000
165	A	202	GLU	-1	-0.813	-0.902	37.183	8.779	8.779	0.000	0.000	0.000	0.000
166	A	203	ALA	0	-0.018	-0.007	37.219	0.242	0.242	0.000	0.000	0.000	0.000
167	A	204	GLY	0	-0.016	0.000	38.050	0.141	0.141	0.000	0.000	0.000	0.000
168	A	205	TYR	0	-0.011	-0.026	29.014	0.110	0.110	0.000	0.000	0.000	0.000
169	A	206	ARG	1	0.874	0.921	33.232	-8.799	-8.799	0.000	0.000	0.000	0.000
170	A	207	GLN	0	-0.055	-0.034	33.631	0.076	0.076	0.000	0.000	0.000	0.000
171	A	208	ASN	0	-0.033	-0.009	34.023	0.028	0.028	0.000	0.000	0.000	0.000
172	A	209	THR	0	0.026	0.011	28.710	0.068	0.068	0.000	0.000	0.000	0.000
173	A	210	HIS	0	-0.019	-0.025	25.977	0.564	0.564	0.000	0.000	0.000	0.000
174	A	211	ASP	-1	-0.846	-0.926	29.005	10.386	10.386	0.000	0.000	0.000	0.000
175	A	212	PHE	0	-0.034	-0.009	31.802	-0.167	-0.167	0.000	0.000	0.000	0.000
176	A	213	ALA	0	0.025	0.001	27.709	-0.076	-0.076	0.000	0.000	0.000	0.000
177	A	214	LYS	1	0.896	0.947	27.334	-11.455	-11.455	0.000	0.000	0.000	0.000
178	A	215	PHE	0	-0.002	-0.001	29.236	-0.113	-0.113	0.000	0.000	0.000	0.000
179	A	216	ILE	0	-0.021	-0.009	30.500	-0.143	-0.143	0.000	0.000	0.000	0.000
180	A	217	TRP	0	-0.021	-0.029	21.439	0.177	0.177	0.000	0.000	0.000	0.000
181	A	218	HIS	0	-0.004	-0.004	29.175	-0.126	-0.126	0.000	0.000	0.000	0.000
182	A	219	GLN	0	-0.005	0.009	31.502	-0.111	-0.111	0.000	0.000	0.000	0.000
183	A	220	ALA	0	0.006	0.013	30.370	-0.224	-0.224	0.000	0.000	0.000	0.000
184	A	221	SER	0	-0.021	-0.045	27.535	-0.125	-0.125	0.000	0.000	0.000	0.000
185	A	222	PRO	0	0.007	0.021	30.427	0.212	0.212	0.000	0.000	0.000	0.000
186	A	223	GLN	0	-0.004	-0.001	31.311	0.034	0.034	0.000	0.000	0.000	0.000
187	A	224	TRP	0	-0.006	0.012	21.696	0.202	0.202	0.000	0.000	0.000	0.000
188	A	225	GLN	0	-0.034	-0.019	27.338	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	226	PHE	0	-0.031	0.000	23.434	0.474	0.474	0.000	0.000	0.000	0.000
190	A	227	SER	0	0.057	0.033	20.777	-0.260	-0.260	0.000	0.000	0.000	0.000
191	A	228	ASP	-1	-0.814	-0.921	23.382	12.191	12.191	0.000	0.000	0.000	0.000
192	A	229	ALA	0	-0.023	-0.008	19.207	0.183	0.183	0.000	0.000	0.000	0.000
193	A	230	THR	0	-0.014	-0.016	18.869	0.942	0.942	0.000	0.000	0.000	0.000
194	A	231	PHE	0	-0.014	-0.001	19.952	0.389	0.389	0.000	0.000	0.000	0.000
195	A	232	ALA	0	0.031	0.007	21.339	0.144	0.144	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.768	0.877	11.320	-26.690	-26.690	0.000	0.000	0.000	0.000
197	A	234	THR	0	-0.019	-0.020	18.391	0.516	0.516	0.000	0.000	0.000	0.000
198	A	235	ALA	0	-0.017	-0.016	20.031	-0.298	-0.298	0.000	0.000	0.000	0.000
199	A	236	ARG	1	1.008	1.018	17.616	-17.488	-17.488	0.000	0.000	0.000	0.000
200	A	237	ALA	0	-0.065	-0.033	18.884	-0.181	-0.181	0.000	0.000	0.000	0.000
201	A	238	LEU	0	-0.011	-0.015	20.831	-0.412	-0.412	0.000	0.000	0.000	0.000
202	A	239	ASP	-1	-0.892	-0.932	23.900	12.487	12.487	0.000	0.000	0.000	0.000
203	A	240	ASN	0	-0.082	-0.045	22.478	-0.849	-0.849	0.000	0.000	0.000	0.000
204	A	241	PRO	0	0.008	0.001	24.830	-0.428	-0.428	0.000	0.000	0.000	0.000
205	A	242	ASP	-1	-0.841	-0.912	27.276	10.778	10.778	0.000	0.000	0.000	0.000
206	A	243	HIS	0	0.019	0.037	26.061	-0.561	-0.561	0.000	0.000	0.000	0.000
207	A	244	VAL	0	0.020	0.011	28.189	-0.256	-0.256	0.000	0.000	0.000	0.000
208	A	245	ALA	0	0.007	0.006	31.794	-0.263	-0.263	0.000	0.000	0.000	0.000
209	A	246	ILE	0	-0.002	-0.003	28.341	-0.265	-0.265	0.000	0.000	0.000	0.000
210	A	247	THR	0	0.002	0.004	29.944	-0.103	-0.103	0.000	0.000	0.000	0.000
211	A	248	ILE	0	-0.063	-0.035	31.960	-0.242	-0.242	0.000	0.000	0.000	0.000
212	A	249	SER	0	0.023	0.007	34.190	-0.154	-0.154	0.000	0.000	0.000	0.000
213	A	250	ASN	0	0.001	0.012	32.182	-0.102	-0.102	0.000	0.000	0.000	0.000
214	A	251	TYR	0	-0.023	-0.021	31.787	-0.221	-0.221	0.000	0.000	0.000	0.000
215	A	252	ARG	1	0.889	0.962	36.919	-8.394	-8.394	0.000	0.000	0.000	0.000
216	A	253	TRP	0	0.013	0.000	37.254	-0.178	-0.178	0.000	0.000	0.000	0.000
217	A	254	ARG	1	0.879	0.951	36.626	-8.691	-8.691	0.000	0.000	0.000	0.000
218	A	255	LEU	0	-0.007	0.002	39.225	-0.132	-0.132	0.000	0.000	0.000	0.000
219	A	256	GLY	0	-0.003	0.005	42.244	-0.205	-0.205	0.000	0.000	0.000	0.000
220	A	257	LEU	0	-0.072	-0.031	42.976	-0.162	-0.162	0.000	0.000	0.000	0.000
221	A	258	GLU	-1	-0.829	-0.900	38.281	8.465	8.465	0.000	0.000	0.000	0.000
222	A	259	LYS	1	0.929	0.987	42.300	-6.932	-6.932	0.000	0.000	0.000	0.000
223	A	260	GLY	0	0.038	0.014	39.249	0.139	0.139	0.000	0.000	0.000	0.000
224	A	261	GLU	-1	-0.817	-0.907	35.207	8.946	8.946	0.000	0.000	0.000	0.000
225	A	262	ALA	0	0.011	-0.011	39.538	0.022	0.022	0.000	0.000	0.000	0.000
226	A	263	LYS	1	0.799	0.889	33.337	-9.502	-9.502	0.000	0.000	0.000	0.000
227	A	264	TYR	0	0.018	0.016	32.020	0.180	0.180	0.000	0.000	0.000	0.000
228	A	265	ALA	0	0.008	0.015	37.677	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	266	GLY	0	0.045	0.018	40.902	-0.104	-0.104	0.000	0.000	0.000	0.000
230	A	267	TYR	0	-0.001	-0.014	34.107	-0.103	-0.103	0.000	0.000	0.000	0.000
231	A	268	GLU	-1	-0.713	-0.825	36.512	8.829	8.829	0.000	0.000	0.000	0.000
232	A	269	GLN	0	-0.035	-0.008	39.682	-0.044	-0.044	0.000	0.000	0.000	0.000
233	A	270	ARG	1	0.866	0.939	37.013	-8.503	-8.503	0.000	0.000	0.000	0.000
234	A	271	LEU	0	0.001	-0.002	35.248	-0.031	-0.031	0.000	0.000	0.000	0.000
235	A	272	ALA	0	0.019	0.005	39.503	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	273	ALA	0	-0.049	-0.019	42.671	-0.142	-0.142	0.000	0.000	0.000	0.000
237	A	274	LEU	0	-0.065	-0.005	40.187	-0.055	-0.055	0.000	0.000	0.000	0.000
238	A	275	PRO	0	0.029	0.033	37.857	-0.088	-0.088	0.000	0.000	0.000	0.000
239	A	276	PRO	0	0.016	0.018	38.158	0.186	0.186	0.000	0.000	0.000	0.000
240	A	277	ILE	0	0.006	0.016	31.842	0.056	0.056	0.000	0.000	0.000	0.000
241	A	278	THR	0	-0.006	-0.020	34.924	0.003	0.003	0.000	0.000	0.000	0.000
242	A	279	VAL	0	-0.010	0.013	29.334	-0.105	-0.105	0.000	0.000	0.000	0.000
243	A	280	PRO	0	-0.053	-0.032	28.578	-0.152	-0.152	0.000	0.000	0.000	0.000
244	A	281	THR	0	0.023	0.007	28.621	0.400	0.400	0.000	0.000	0.000	0.000
245	A	282	ILE	0	-0.032	-0.008	25.755	-0.328	-0.328	0.000	0.000	0.000	0.000
246	A	283	THR	0	-0.009	0.001	27.770	0.201	0.201	0.000	0.000	0.000	0.000
247	A	284	LEU	0	-0.010	-0.003	24.098	0.018	0.018	0.000	0.000	0.000	0.000
248	A	285	GLU	-1	-0.771	-0.846	28.718	9.935	9.935	0.000	0.000	0.000	0.000
249	A	286	GLY	0	0.041	0.039	29.669	0.088	0.088	0.000	0.000	0.000	0.000
250	A	287	ALA	0	-0.034	-0.032	30.272	-0.298	-0.298	0.000	0.000	0.000	0.000
251	A	288	ASN	0	-0.096	-0.052	31.765	-0.506	-0.506	0.000	0.000	0.000	0.000
252	A	289	ASN	0	-0.007	-0.011	31.430	0.160	0.160	0.000	0.000	0.000	0.000
253	A	290	GLY	0	-0.004	-0.010	32.661	-0.347	-0.347	0.000	0.000	0.000	0.000
254	A	291	ALA	0	-0.016	0.005	32.675	-0.223	-0.223	0.000	0.000	0.000	0.000
255	A	292	PRO	0	-0.002	0.005	34.596	-0.100	-0.100	0.000	0.000	0.000	0.000
256	A	293	HIS	1	0.846	0.921	34.181	-8.878	-8.878	0.000	0.000	0.000	0.000
257	A	294	PRO	0	0.006	0.019	35.317	-0.257	-0.257	0.000	0.000	0.000	0.000
258	A	295	ALA	0	0.048	0.019	37.031	0.157	0.157	0.000	0.000	0.000	0.000
259	A	296	PRO	0	0.091	0.046	35.269	-0.136	-0.136	0.000	0.000	0.000	0.000
260	A	297	ALA	0	-0.016	-0.006	37.453	-0.040	-0.040	0.000	0.000	0.000	0.000
261	A	298	SER	0	-0.099	-0.065	39.847	-0.105	-0.105	0.000	0.000	0.000	0.000
262	A	299	TYR	0	0.041	0.030	33.562	-0.073	-0.073	0.000	0.000	0.000	0.000
263	A	300	ARG	1	0.914	0.965	37.728	-8.045	-8.045	0.000	0.000	0.000	0.000
264	A	301	ALA	0	-0.007	-0.009	38.569	0.102	0.102	0.000	0.000	0.000	0.000
265	A	302	LYS	1	0.800	0.911	37.419	-7.901	-7.901	0.000	0.000	0.000	0.000
266	A	303	PHE	0	0.053	0.027	32.243	0.134	0.134	0.000	0.000	0.000	0.000
267	A	304	THR	0	-0.009	-0.023	36.389	-0.065	-0.065	0.000	0.000	0.000	0.000
268	A	305	GLY	0	0.027	0.038	35.148	-0.166	-0.166	0.000	0.000	0.000	0.000
269	A	306	LYS	1	0.831	0.911	30.967	-9.587	-9.587	0.000	0.000	0.000	0.000
270	A	307	TYR	0	0.000	-0.032	32.521	0.024	0.024	0.000	0.000	0.000	0.000
271	A	308	GLU	-1	-0.829	-0.875	29.513	9.913	9.913	0.000	0.000	0.000	0.000
272	A	309	HIS	0	-0.016	0.001	31.176	0.332	0.332	0.000	0.000	0.000	0.000
273	A	310	ARG	1	0.754	0.828	25.044	-11.057	-11.057	0.000	0.000	0.000	0.000
274	A	311	ASP	-1	-0.843	-0.902	30.118	9.251	9.251	0.000	0.000	0.000	0.000
275	A	312	LEU	0	-0.035	-0.039	25.214	0.033	0.033	0.000	0.000	0.000	0.000
276	A	313	PRO	0	0.010	0.006	28.270	-0.175	-0.175	0.000	0.000	0.000	0.000
277	A	314	GLY	0	0.026	0.009	28.585	0.357	0.357	0.000	0.000	0.000	0.000
278	A	315	ALA	0	-0.026	-0.013	28.274	-0.251	-0.251	0.000	0.000	0.000	0.000
279	A	316	VAL	0	-0.013	0.009	25.610	0.102	0.102	0.000	0.000	0.000	0.000
280	A	317	GLY	0	0.051	0.003	27.613	-0.491	-0.491	0.000	0.000	0.000	0.000
281	A	318	HIS	0	-0.011	0.003	28.493	0.231	0.231	0.000	0.000	0.000	0.000
282	A	319	ASN	0	-0.014	-0.014	21.898	0.387	0.387	0.000	0.000	0.000	0.000
283	A	320	PRO	0	0.054	0.011	23.302	0.479	0.479	0.000	0.000	0.000	0.000
284	A	321	PRO	0	-0.060	-0.007	18.715	0.300	0.300	0.000	0.000	0.000	0.000
285	A	322	GLN	0	0.053	0.017	18.367	0.252	0.252	0.000	0.000	0.000	0.000
286	A	323	GLU	-1	-0.832	-0.884	19.623	12.380	12.380	0.000	0.000	0.000	0.000
287	A	324	ASP	-1	-0.865	-0.946	21.194	13.087	13.087	0.000	0.000	0.000	0.000
288	A	325	PRO	0	0.030	0.013	15.813	-0.066	-0.066	0.000	0.000	0.000	0.000
289	A	326	THR	0	-0.017	-0.008	17.546	0.546	0.546	0.000	0.000	0.000	0.000
290	A	327	ALA	0	0.015	0.013	18.478	-0.134	-0.134	0.000	0.000	0.000	0.000
291	A	328	PHE	0	0.012	0.001	18.518	-0.155	-0.155	0.000	0.000	0.000	0.000
292	A	329	VAL	0	-0.006	-0.015	14.725	0.006	0.006	0.000	0.000	0.000	0.000
293	A	330	GLN	0	-0.046	-0.021	17.687	0.250	0.250	0.000	0.000	0.000	0.000
294	A	331	ALA	0	0.013	0.008	20.543	-0.429	-0.429	0.000	0.000	0.000	0.000
295	A	332	VAL	0	-0.014	-0.005	17.869	-0.332	-0.332	0.000	0.000	0.000	0.000
296	A	333	VAL	0	0.005	0.007	17.623	-0.217	-0.217	0.000	0.000	0.000	0.000
297	A	334	ASP	-1	-0.829	-0.905	20.173	11.318	11.318	0.000	0.000	0.000	0.000
298	A	335	ALA	0	-0.027	-0.020	23.625	-0.473	-0.473	0.000	0.000	0.000	0.000
299	A	336	ASP	-1	-0.825	-0.878	20.925	13.305	13.305	0.000	0.000	0.000	0.000
300	A	337	ARG	1	0.956	0.986	23.227	-11.113	-11.113	0.000	0.000	0.000	0.000
301	A	338	LEU	0	-0.020	0.004	25.545	-0.608	-0.608	0.000	0.000	0.000	0.000

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