FMO DATABASE

FMODB ID: MVY8Z

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4523861.933458
FMO2-HF: Nuclear repulsion	4409674.976444
FMO2-HF: Total energy	-114186.957014
FMO2-MP2: Total energy	-114529.631375

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.
-163.8	-160.622	21.863	-12.319	-12.724	0.151

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 : -0.824 / q_NPA : -0.918

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	0.028	0.021	1.767	-24.915	-27.554	13.717	-5.987	-5.091	0.056
4	A	41	ALA	0	-0.054	-0.031	2.251	-8.229	-6.122	1.324	-0.602	-2.830	0.010
5	A	42	PHE	0	-0.007	-0.012	3.738	-8.613	-8.173	0.061	-0.093	-0.408	0.002
6	A	43	ASP	-1	-0.916	-0.955	6.464	30.565	30.565	0.000	0.000	0.000	0.000
7	A	44	LYS	1	0.780	0.896	1.901	-117.351	-114.081	6.761	-5.637	-4.395	0.083
8	A	45	ILE	0	-0.015	0.000	7.289	-1.570	-1.570	0.000	0.000	0.000	0.000
9	A	46	GLN	0	-0.017	-0.001	8.622	-1.967	-1.967	0.000	0.000	0.000	0.000
10	A	47	GLN	0	-0.018	-0.014	12.568	-0.411	-0.411	0.000	0.000	0.000	0.000
11	A	48	ILE	0	0.013	0.017	16.347	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	49	ARG	1	0.915	0.965	19.102	-12.573	-12.573	0.000	0.000	0.000	0.000
13	A	50	ALA	0	0.062	0.020	22.598	0.015	0.015	0.000	0.000	0.000	0.000
14	A	51	GLY	0	0.020	0.023	24.426	-0.121	-0.121	0.000	0.000	0.000	0.000
15	A	52	ASP	-1	-0.846	-0.920	28.108	9.912	9.912	0.000	0.000	0.000	0.000
16	A	53	LEU	0	-0.045	-0.021	24.092	-0.058	-0.058	0.000	0.000	0.000	0.000
17	A	54	ASN	0	-0.051	-0.038	19.944	0.471	0.471	0.000	0.000	0.000	0.000
18	A	55	ILE	0	0.057	0.033	18.370	0.013	0.013	0.000	0.000	0.000	0.000
19	A	56	GLY	0	0.039	0.017	16.338	0.583	0.583	0.000	0.000	0.000	0.000
20	A	57	TYR	0	-0.030	-0.028	13.955	-0.849	-0.849	0.000	0.000	0.000	0.000
21	A	58	VAL	0	0.044	0.039	8.866	1.354	1.354	0.000	0.000	0.000	0.000
22	A	59	ASP	-1	-0.751	-0.863	9.683	21.045	21.045	0.000	0.000	0.000	0.000
23	A	60	ILE	0	0.007	0.012	6.089	3.262	3.262	0.000	0.000	0.000	0.000
24	A	61	GLY	0	0.041	0.020	7.034	-3.174	-3.174	0.000	0.000	0.000	0.000
25	A	62	PRO	0	-0.021	0.002	8.877	0.874	0.874	0.000	0.000	0.000	0.000
26	A	63	ARG	1	0.822	0.881	9.808	-25.946	-25.946	0.000	0.000	0.000	0.000
27	A	64	ASP	-1	-0.920	-0.946	13.282	15.881	15.881	0.000	0.000	0.000	0.000
28	A	65	GLY	0	-0.025	-0.001	14.499	-0.782	-0.782	0.000	0.000	0.000	0.000
29	A	66	GLN	0	-0.018	-0.013	15.485	-0.551	-0.551	0.000	0.000	0.000	0.000
30	A	67	PRO	0	0.004	-0.006	16.482	0.726	0.726	0.000	0.000	0.000	0.000
31	A	68	VAL	0	0.020	0.022	15.944	-0.947	-0.947	0.000	0.000	0.000	0.000
32	A	69	ILE	0	-0.021	-0.015	16.217	1.062	1.062	0.000	0.000	0.000	0.000
33	A	70	LEU	0	-0.036	-0.008	14.697	-0.809	-0.809	0.000	0.000	0.000	0.000
34	A	71	LEU	0	0.017	0.000	18.301	0.498	0.498	0.000	0.000	0.000	0.000
35	A	72	HIS	0	-0.015	0.012	19.729	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	73	GLY	0	0.023	0.015	21.809	-0.452	-0.452	0.000	0.000	0.000	0.000
37	A	74	TRP	0	-0.032	0.012	24.793	0.442	0.442	0.000	0.000	0.000	0.000
38	A	75	PRO	0	-0.007	-0.005	26.851	-0.219	-0.219	0.000	0.000	0.000	0.000
39	A	76	TYR	0	0.030	-0.006	22.426	0.336	0.336	0.000	0.000	0.000	0.000
40	A	77	ASP	-1	-0.729	-0.884	18.423	17.886	17.886	0.000	0.000	0.000	0.000
41	A	78	ILE	0	0.024	0.001	13.089	-0.204	-0.204	0.000	0.000	0.000	0.000
42	A	79	GLN	0	0.015	0.000	12.906	1.829	1.829	0.000	0.000	0.000	0.000
43	A	80	SER	0	-0.037	-0.015	16.010	-0.214	-0.214	0.000	0.000	0.000	0.000
44	A	81	TYR	0	-0.040	-0.054	14.793	-0.412	-0.412	0.000	0.000	0.000	0.000
45	A	82	ALA	0	0.023	0.027	11.839	1.134	1.134	0.000	0.000	0.000	0.000
46	A	83	GLN	0	-0.015	-0.014	10.751	1.204	1.204	0.000	0.000	0.000	0.000
47	A	84	VAL	0	0.020	0.012	11.720	0.480	0.480	0.000	0.000	0.000	0.000
48	A	85	ALA	0	0.023	0.008	11.001	-0.063	-0.063	0.000	0.000	0.000	0.000
49	A	86	PRO	0	-0.002	-0.007	6.319	0.262	0.262	0.000	0.000	0.000	0.000
50	A	87	ALA	0	0.018	0.030	8.088	0.066	0.066	0.000	0.000	0.000	0.000
51	A	88	LEU	0	0.000	-0.015	10.565	-0.684	-0.684	0.000	0.000	0.000	0.000
52	A	89	ALA	0	-0.001	0.003	7.521	-0.565	-0.565	0.000	0.000	0.000	0.000
53	A	90	GLN	0	-0.068	-0.032	7.413	0.350	0.350	0.000	0.000	0.000	0.000
54	A	91	LYS	1	0.905	0.951	8.753	-17.295	-17.295	0.000	0.000	0.000	0.000
55	A	92	GLY	0	0.005	0.012	11.214	-1.184	-1.184	0.000	0.000	0.000	0.000
56	A	93	TYR	0	-0.050	-0.023	12.525	-0.531	-0.531	0.000	0.000	0.000	0.000
57	A	94	ARG	1	0.833	0.903	11.603	-18.045	-18.045	0.000	0.000	0.000	0.000
58	A	95	VAL	0	-0.005	-0.012	11.203	-1.403	-1.403	0.000	0.000	0.000	0.000
59	A	96	ILE	0	-0.021	-0.006	11.771	1.828	1.828	0.000	0.000	0.000	0.000
60	A	97	VAL	0	-0.001	-0.011	12.716	-1.290	-1.290	0.000	0.000	0.000	0.000
61	A	98	PRO	0	-0.004	0.000	14.868	1.078	1.078	0.000	0.000	0.000	0.000
62	A	99	TYR	0	-0.001	0.002	15.434	-0.105	-0.105	0.000	0.000	0.000	0.000
63	A	100	LEU	0	-0.006	0.003	19.267	-0.445	-0.445	0.000	0.000	0.000	0.000
64	A	101	ARG	1	0.830	0.867	22.941	-10.775	-10.775	0.000	0.000	0.000	0.000
65	A	102	GLY	0	0.008	0.000	25.449	-0.249	-0.249	0.000	0.000	0.000	0.000
66	A	103	TYR	0	0.024	0.014	21.616	-0.184	-0.184	0.000	0.000	0.000	0.000
67	A	104	GLY	0	0.038	0.010	19.029	0.420	0.420	0.000	0.000	0.000	0.000
68	A	105	THR	0	-0.052	-0.034	16.329	-0.674	-0.674	0.000	0.000	0.000	0.000
69	A	106	THR	0	-0.014	-0.007	19.035	0.243	0.243	0.000	0.000	0.000	0.000
70	A	107	ARG	1	0.920	0.991	21.122	-13.875	-13.875	0.000	0.000	0.000	0.000
71	A	108	PHE	0	0.050	0.011	24.274	0.052	0.052	0.000	0.000	0.000	0.000
72	A	109	LEU	0	-0.109	-0.050	25.063	0.039	0.039	0.000	0.000	0.000	0.000
73	A	110	SER	0	0.014	0.008	28.113	-0.183	-0.183	0.000	0.000	0.000	0.000
74	A	111	ALA	0	0.038	0.005	31.759	0.056	0.056	0.000	0.000	0.000	0.000
75	A	112	SER	0	0.015	0.011	33.426	-0.093	-0.093	0.000	0.000	0.000	0.000
76	A	113	THR	0	-0.037	-0.008	31.993	-0.231	-0.231	0.000	0.000	0.000	0.000
77	A	114	PRO	0	0.028	0.025	34.077	0.158	0.158	0.000	0.000	0.000	0.000
78	A	115	ARG	1	0.814	0.904	30.171	-10.061	-10.061	0.000	0.000	0.000	0.000
79	A	116	ASN	0	-0.051	-0.051	33.129	-0.091	-0.091	0.000	0.000	0.000	0.000
80	A	117	GLY	0	0.051	0.011	31.911	0.382	0.382	0.000	0.000	0.000	0.000
81	A	118	GLN	0	0.007	0.023	32.956	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	119	PRO	0	0.039	0.007	32.713	0.330	0.330	0.000	0.000	0.000	0.000
83	A	120	SER	0	-0.039	-0.053	31.836	0.320	0.320	0.000	0.000	0.000	0.000
84	A	121	ALA	0	-0.035	-0.003	31.848	0.148	0.148	0.000	0.000	0.000	0.000
85	A	122	MET	0	0.016	0.028	27.567	0.350	0.350	0.000	0.000	0.000	0.000
86	A	123	ALA	0	0.028	0.012	27.195	0.417	0.417	0.000	0.000	0.000	0.000
87	A	124	ALA	0	-0.010	-0.015	28.098	0.223	0.223	0.000	0.000	0.000	0.000
88	A	125	ASP	-1	-0.772	-0.854	25.129	11.830	11.830	0.000	0.000	0.000	0.000
89	A	126	ILE	0	-0.003	-0.001	22.071	0.530	0.530	0.000	0.000	0.000	0.000
90	A	127	VAL	0	0.015	0.012	23.983	0.360	0.360	0.000	0.000	0.000	0.000
91	A	128	HIS	0	0.024	0.006	25.941	0.209	0.209	0.000	0.000	0.000	0.000
92	A	129	LEU	0	-0.033	-0.011	18.345	0.227	0.227	0.000	0.000	0.000	0.000
93	A	130	MET	0	-0.067	-0.032	21.372	0.426	0.426	0.000	0.000	0.000	0.000
94	A	131	ASP	-1	-0.815	-0.901	22.633	11.481	11.481	0.000	0.000	0.000	0.000
95	A	132	ALA	0	-0.047	-0.015	21.716	0.044	0.044	0.000	0.000	0.000	0.000
96	A	133	LEU	0	-0.065	-0.032	16.453	0.498	0.498	0.000	0.000	0.000	0.000
97	A	134	ASN	0	-0.058	-0.019	19.731	-0.121	-0.121	0.000	0.000	0.000	0.000
98	A	135	ILE	0	0.000	0.014	17.425	0.007	0.007	0.000	0.000	0.000	0.000
99	A	136	ARG	1	0.974	0.987	21.794	-11.481	-11.481	0.000	0.000	0.000	0.000
100	A	137	GLN	0	-0.029	-0.032	23.617	-0.290	-0.290	0.000	0.000	0.000	0.000
101	A	138	ALA	0	0.017	0.020	20.325	0.524	0.524	0.000	0.000	0.000	0.000
102	A	139	ASP	-1	-0.816	-0.884	20.145	12.745	12.745	0.000	0.000	0.000	0.000
103	A	140	LEU	0	-0.037	-0.016	20.735	0.613	0.613	0.000	0.000	0.000	0.000
104	A	141	ALA	0	0.036	0.012	20.469	-0.458	-0.458	0.000	0.000	0.000	0.000
105	A	142	GLY	0	0.020	0.015	21.753	0.562	0.562	0.000	0.000	0.000	0.000
106	A	143	PHE	0	0.054	0.022	21.390	-0.369	-0.369	0.000	0.000	0.000	0.000
107	A	144	ASP	-1	-0.750	-0.861	25.810	11.062	11.062	0.000	0.000	0.000	0.000
108	A	145	TRP	0	-0.033	-0.046	27.158	0.006	0.006	0.000	0.000	0.000	0.000
109	A	146	GLY	0	0.052	0.039	24.465	-0.112	-0.112	0.000	0.000	0.000	0.000
110	A	147	ALA	0	-0.001	0.014	25.411	0.114	0.114	0.000	0.000	0.000	0.000
111	A	148	ARG	1	0.886	0.941	27.456	-10.361	-10.361	0.000	0.000	0.000	0.000
112	A	149	THR	0	-0.061	-0.038	26.162	-0.291	-0.291	0.000	0.000	0.000	0.000
113	A	150	ALA	0	0.028	0.002	25.111	-0.117	-0.117	0.000	0.000	0.000	0.000
114	A	151	ASP	-1	-0.753	-0.862	26.964	10.013	10.013	0.000	0.000	0.000	0.000
115	A	152	ILE	0	-0.037	-0.028	30.501	-0.323	-0.323	0.000	0.000	0.000	0.000
116	A	153	VAL	0	-0.002	-0.011	26.746	-0.284	-0.284	0.000	0.000	0.000	0.000
117	A	154	ALA	0	0.001	0.004	29.166	-0.197	-0.197	0.000	0.000	0.000	0.000
118	A	155	ALA	0	-0.011	-0.005	30.596	-0.267	-0.267	0.000	0.000	0.000	0.000
119	A	156	LEU	0	-0.103	-0.053	33.385	-0.348	-0.348	0.000	0.000	0.000	0.000
120	A	157	TRP	0	-0.035	-0.019	30.542	-0.171	-0.171	0.000	0.000	0.000	0.000
121	A	158	PRO	0	0.093	0.052	30.523	0.359	0.359	0.000	0.000	0.000	0.000
122	A	159	GLN	0	-0.050	-0.027	30.489	0.324	0.324	0.000	0.000	0.000	0.000
123	A	160	ARG	1	0.741	0.842	25.310	-11.338	-11.338	0.000	0.000	0.000	0.000
124	A	161	VAL	0	-0.007	0.003	25.716	0.529	0.529	0.000	0.000	0.000	0.000
125	A	162	LYS	1	0.775	0.903	23.067	-12.665	-12.665	0.000	0.000	0.000	0.000
126	A	163	SER	0	-0.073	-0.050	23.866	-0.367	-0.367	0.000	0.000	0.000	0.000
127	A	164	LEU	0	-0.001	-0.001	24.991	0.411	0.411	0.000	0.000	0.000	0.000
128	A	165	VAL	0	0.019	0.012	22.744	-0.300	-0.300	0.000	0.000	0.000	0.000
129	A	166	SER	0	-0.033	-0.049	25.195	0.320	0.320	0.000	0.000	0.000	0.000
130	A	167	VAL	0	-0.009	-0.015	25.025	-0.308	-0.308	0.000	0.000	0.000	0.000
131	A	168	SER	0	-0.064	-0.056	27.919	0.017	0.017	0.000	0.000	0.000	0.000
132	A	169	GLY	0	-0.031	-0.027	31.039	-0.338	-0.338	0.000	0.000	0.000	0.000
133	A	170	TYR	0	-0.024	-0.025	32.131	0.113	0.113	0.000	0.000	0.000	0.000
134	A	171	LEU	0	-0.013	-0.022	30.719	-0.273	-0.273	0.000	0.000	0.000	0.000
135	A	172	ILE	0	-0.027	0.003	33.936	0.012	0.012	0.000	0.000	0.000	0.000
136	A	173	SER	0	0.003	-0.015	35.931	-0.252	-0.252	0.000	0.000	0.000	0.000
137	A	174	SER	0	-0.008	-0.002	39.167	0.052	0.052	0.000	0.000	0.000	0.000
138	A	175	GLN	0	-0.018	-0.019	41.574	-0.123	-0.123	0.000	0.000	0.000	0.000
139	A	176	GLN	0	0.006	0.011	43.480	-0.029	-0.029	0.000	0.000	0.000	0.000
140	A	177	ILE	0	-0.022	-0.022	43.050	-0.119	-0.119	0.000	0.000	0.000	0.000
141	A	178	GLY	0	-0.029	-0.012	42.814	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	179	GLU	-1	-0.919	-0.957	43.507	6.744	6.744	0.000	0.000	0.000	0.000
143	A	180	LYS	1	0.846	0.934	46.675	-6.543	-6.543	0.000	0.000	0.000	0.000
144	A	181	PRO	0	0.009	0.021	46.690	0.123	0.123	0.000	0.000	0.000	0.000
145	A	182	LEU	0	-0.025	-0.015	42.670	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	183	PRO	0	-0.006	-0.018	46.613	-0.101	-0.101	0.000	0.000	0.000	0.000
147	A	184	PRO	0	0.078	0.032	47.234	0.145	0.145	0.000	0.000	0.000	0.000
148	A	185	GLN	0	0.027	0.002	45.633	0.109	0.109	0.000	0.000	0.000	0.000
149	A	186	ALA	0	0.004	0.012	43.103	0.185	0.185	0.000	0.000	0.000	0.000
150	A	187	GLU	-1	-0.799	-0.886	42.498	7.424	7.424	0.000	0.000	0.000	0.000
151	A	188	LEU	0	-0.044	-0.025	43.071	0.128	0.128	0.000	0.000	0.000	0.000
152	A	189	SER	0	-0.032	-0.038	39.330	0.207	0.207	0.000	0.000	0.000	0.000
153	A	190	TRP	0	0.028	0.010	35.817	0.373	0.373	0.000	0.000	0.000	0.000
154	A	191	TRP	0	-0.014	-0.027	37.370	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	192	TYR	0	0.026	0.018	34.510	-0.146	-0.146	0.000	0.000	0.000	0.000
156	A	193	GLN	0	0.024	0.015	38.292	0.227	0.227	0.000	0.000	0.000	0.000
157	A	194	PHE	0	0.029	0.006	39.140	-0.066	-0.066	0.000	0.000	0.000	0.000
158	A	195	TYR	0	-0.031	0.003	38.458	-0.101	-0.101	0.000	0.000	0.000	0.000
159	A	196	PHE	0	0.008	-0.001	34.362	-0.090	-0.090	0.000	0.000	0.000	0.000
160	A	197	ALA	0	0.046	0.038	39.467	0.024	0.024	0.000	0.000	0.000	0.000
161	A	198	THR	0	-0.044	-0.012	42.508	-0.199	-0.199	0.000	0.000	0.000	0.000
162	A	199	PRO	0	0.034	-0.007	42.332	0.193	0.193	0.000	0.000	0.000	0.000
163	A	200	ARG	1	0.983	0.995	42.349	-7.000	-7.000	0.000	0.000	0.000	0.000
164	A	201	GLY	0	0.029	0.008	40.543	0.125	0.125	0.000	0.000	0.000	0.000
165	A	202	GLU	-1	-0.882	-0.926	37.378	8.705	8.705	0.000	0.000	0.000	0.000
166	A	203	ALA	0	-0.018	-0.011	37.444	0.237	0.237	0.000	0.000	0.000	0.000
167	A	204	GLY	0	0.011	0.011	38.249	0.145	0.145	0.000	0.000	0.000	0.000
168	A	205	TYR	0	-0.047	-0.056	29.252	0.164	0.164	0.000	0.000	0.000	0.000
169	A	206	ARG	1	0.898	0.934	33.450	-8.874	-8.874	0.000	0.000	0.000	0.000
170	A	207	GLN	0	-0.071	-0.039	33.803	0.047	0.047	0.000	0.000	0.000	0.000
171	A	208	ASN	0	-0.002	0.014	34.063	0.093	0.093	0.000	0.000	0.000	0.000
172	A	209	THR	0	0.029	-0.001	28.843	0.064	0.064	0.000	0.000	0.000	0.000
173	A	210	HIS	0	-0.007	0.004	25.931	0.533	0.533	0.000	0.000	0.000	0.000
174	A	211	ASP	-1	-0.864	-0.952	29.006	10.208	10.208	0.000	0.000	0.000	0.000
175	A	212	PHE	0	-0.042	-0.015	31.794	-0.159	-0.159	0.000	0.000	0.000	0.000
176	A	213	ALA	0	0.035	0.006	27.760	-0.078	-0.078	0.000	0.000	0.000	0.000
177	A	214	LYS	1	0.872	0.936	27.023	-11.543	-11.543	0.000	0.000	0.000	0.000
178	A	215	PHE	0	0.000	0.001	29.240	-0.116	-0.116	0.000	0.000	0.000	0.000
179	A	216	ILE	0	-0.006	-0.004	30.664	-0.144	-0.144	0.000	0.000	0.000	0.000
180	A	217	TRP	0	-0.026	-0.031	21.562	0.180	0.180	0.000	0.000	0.000	0.000
181	A	218	HIS	0	-0.007	-0.004	29.201	-0.133	-0.133	0.000	0.000	0.000	0.000
182	A	219	GLN	0	-0.002	0.006	31.510	-0.096	-0.096	0.000	0.000	0.000	0.000
183	A	220	ALA	0	0.003	0.013	30.404	-0.218	-0.218	0.000	0.000	0.000	0.000
184	A	221	SER	0	-0.019	-0.043	27.460	-0.124	-0.124	0.000	0.000	0.000	0.000
185	A	222	PRO	0	0.016	0.027	30.387	0.214	0.214	0.000	0.000	0.000	0.000
186	A	223	GLN	0	-0.019	-0.012	31.227	-0.060	-0.060	0.000	0.000	0.000	0.000
187	A	224	TRP	0	0.004	0.017	21.730	0.208	0.208	0.000	0.000	0.000	0.000
188	A	225	GLN	0	-0.035	-0.020	27.322	-0.087	-0.087	0.000	0.000	0.000	0.000
189	A	226	PHE	0	-0.029	0.003	23.400	0.478	0.478	0.000	0.000	0.000	0.000
190	A	227	SER	0	0.052	0.023	20.670	-0.279	-0.279	0.000	0.000	0.000	0.000
191	A	228	ASP	-1	-0.783	-0.906	23.340	12.131	12.131	0.000	0.000	0.000	0.000
192	A	229	ALA	0	-0.035	-0.015	19.065	0.180	0.180	0.000	0.000	0.000	0.000
193	A	230	THR	0	-0.029	-0.016	18.844	1.012	1.012	0.000	0.000	0.000	0.000
194	A	231	PHE	0	-0.004	0.006	19.922	0.377	0.377	0.000	0.000	0.000	0.000
195	A	232	ALA	0	0.033	0.006	21.300	0.140	0.140	0.000	0.000	0.000	0.000
196	A	233	LYS	1	0.909	0.959	11.693	-24.618	-24.618	0.000	0.000	0.000	0.000
197	A	234	THR	0	-0.012	-0.010	18.401	0.532	0.532	0.000	0.000	0.000	0.000
198	A	235	ALA	0	-0.018	-0.017	20.055	-0.297	-0.297	0.000	0.000	0.000	0.000
199	A	236	ARG	1	0.999	1.011	17.531	-17.638	-17.638	0.000	0.000	0.000	0.000
200	A	237	ALA	0	-0.051	-0.025	19.133	-0.176	-0.176	0.000	0.000	0.000	0.000
201	A	238	LEU	0	-0.018	-0.022	21.045	-0.408	-0.408	0.000	0.000	0.000	0.000
202	A	239	ASP	-1	-0.896	-0.929	24.091	12.145	12.145	0.000	0.000	0.000	0.000
203	A	240	ASN	0	-0.093	-0.042	22.640	-0.781	-0.781	0.000	0.000	0.000	0.000
204	A	241	PRO	0	0.009	-0.005	25.007	-0.436	-0.436	0.000	0.000	0.000	0.000
205	A	242	ASP	-1	-0.850	-0.924	27.471	10.852	10.852	0.000	0.000	0.000	0.000
206	A	243	HIS	0	0.017	0.037	26.377	-0.576	-0.576	0.000	0.000	0.000	0.000
207	A	244	VAL	0	0.023	0.018	28.434	-0.250	-0.250	0.000	0.000	0.000	0.000
208	A	245	ALA	0	0.012	0.009	32.037	-0.257	-0.257	0.000	0.000	0.000	0.000
209	A	246	ILE	0	-0.006	-0.003	28.695	-0.262	-0.262	0.000	0.000	0.000	0.000
210	A	247	THR	0	-0.003	-0.005	30.240	-0.104	-0.104	0.000	0.000	0.000	0.000
211	A	248	ILE	0	-0.049	-0.029	32.266	-0.244	-0.244	0.000	0.000	0.000	0.000
212	A	249	SER	0	0.011	0.003	34.487	-0.149	-0.149	0.000	0.000	0.000	0.000
213	A	250	ASN	0	0.014	0.019	32.528	-0.071	-0.071	0.000	0.000	0.000	0.000
214	A	251	TYR	0	-0.020	-0.015	32.051	-0.212	-0.212	0.000	0.000	0.000	0.000
215	A	252	ARG	1	0.917	0.960	37.268	-8.256	-8.256	0.000	0.000	0.000	0.000
216	A	253	TRP	0	0.009	0.005	37.623	-0.176	-0.176	0.000	0.000	0.000	0.000
217	A	254	ARG	1	0.884	0.948	36.691	-8.719	-8.719	0.000	0.000	0.000	0.000
218	A	255	LEU	0	-0.013	-0.006	39.605	-0.127	-0.127	0.000	0.000	0.000	0.000
219	A	256	GLY	0	0.016	0.021	42.615	-0.191	-0.191	0.000	0.000	0.000	0.000
220	A	257	LEU	0	-0.074	-0.031	43.317	-0.152	-0.152	0.000	0.000	0.000	0.000
221	A	258	GLU	-1	-0.830	-0.899	38.575	8.410	8.410	0.000	0.000	0.000	0.000
222	A	259	LYS	1	0.929	0.984	42.642	-6.887	-6.887	0.000	0.000	0.000	0.000
223	A	260	GLY	0	0.035	0.010	39.577	0.137	0.137	0.000	0.000	0.000	0.000
224	A	261	GLU	-1	-0.849	-0.934	35.718	8.784	8.784	0.000	0.000	0.000	0.000
225	A	262	ALA	0	0.015	-0.007	39.850	0.020	0.020	0.000	0.000	0.000	0.000
226	A	263	LYS	1	0.846	0.912	33.827	-9.388	-9.388	0.000	0.000	0.000	0.000
227	A	264	TYR	0	0.012	0.011	32.007	0.155	0.155	0.000	0.000	0.000	0.000
228	A	265	ALA	0	0.010	0.017	38.024	0.000	0.000	0.000	0.000	0.000	0.000
229	A	266	GLY	0	0.046	0.016	41.263	-0.102	-0.102	0.000	0.000	0.000	0.000
230	A	267	TYR	0	-0.014	-0.017	34.515	-0.097	-0.097	0.000	0.000	0.000	0.000
231	A	268	GLU	-1	-0.719	-0.851	36.913	8.707	8.707	0.000	0.000	0.000	0.000
232	A	269	GLN	0	-0.027	0.002	39.939	-0.043	-0.043	0.000	0.000	0.000	0.000
233	A	270	ARG	1	0.883	0.942	37.184	-8.362	-8.362	0.000	0.000	0.000	0.000
234	A	271	LEU	0	0.003	-0.002	35.433	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	272	ALA	0	0.027	0.010	39.483	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	273	ALA	0	-0.053	-0.021	42.674	-0.139	-0.139	0.000	0.000	0.000	0.000
237	A	274	LEU	0	-0.067	-0.009	40.183	-0.055	-0.055	0.000	0.000	0.000	0.000
238	A	275	PRO	0	0.016	0.028	37.820	-0.093	-0.093	0.000	0.000	0.000	0.000
239	A	276	PRO	0	0.021	0.015	38.168	0.190	0.190	0.000	0.000	0.000	0.000
240	A	277	ILE	0	0.013	0.019	31.922	0.051	0.051	0.000	0.000	0.000	0.000
241	A	278	THR	0	-0.015	-0.021	34.971	0.010	0.010	0.000	0.000	0.000	0.000
242	A	279	VAL	0	0.001	0.017	29.387	-0.104	-0.104	0.000	0.000	0.000	0.000
243	A	280	PRO	0	-0.055	-0.031	28.570	-0.158	-0.158	0.000	0.000	0.000	0.000
244	A	281	THR	0	0.024	0.005	28.619	0.391	0.391	0.000	0.000	0.000	0.000
245	A	282	ILE	0	-0.020	0.000	25.664	-0.325	-0.325	0.000	0.000	0.000	0.000
246	A	283	THR	0	-0.037	-0.022	27.755	0.201	0.201	0.000	0.000	0.000	0.000
247	A	284	LEU	0	-0.010	-0.007	24.082	0.016	0.016	0.000	0.000	0.000	0.000
248	A	285	GLU	-1	-0.789	-0.873	28.693	9.834	9.834	0.000	0.000	0.000	0.000
249	A	286	GLY	0	0.038	0.040	29.635	0.088	0.088	0.000	0.000	0.000	0.000
250	A	287	ALA	0	-0.034	-0.033	30.237	-0.293	-0.293	0.000	0.000	0.000	0.000
251	A	288	ASN	0	-0.095	-0.045	31.647	-0.492	-0.492	0.000	0.000	0.000	0.000
252	A	289	ASN	0	0.012	0.004	31.554	0.212	0.212	0.000	0.000	0.000	0.000
253	A	290	GLY	0	-0.022	-0.018	32.627	-0.345	-0.345	0.000	0.000	0.000	0.000
254	A	291	ALA	0	-0.013	0.003	32.630	-0.218	-0.218	0.000	0.000	0.000	0.000
255	A	292	PRO	0	-0.004	0.004	34.567	-0.103	-0.103	0.000	0.000	0.000	0.000
256	A	293	HIS	1	0.848	0.926	34.175	-8.744	-8.744	0.000	0.000	0.000	0.000
257	A	294	PRO	0	0.021	0.023	35.345	-0.254	-0.254	0.000	0.000	0.000	0.000
258	A	295	ALA	0	0.043	0.016	37.006	0.153	0.153	0.000	0.000	0.000	0.000
259	A	296	PRO	0	0.096	0.048	35.325	-0.133	-0.133	0.000	0.000	0.000	0.000
260	A	297	ALA	0	-0.015	-0.006	37.430	-0.040	-0.040	0.000	0.000	0.000	0.000
261	A	298	SER	0	-0.103	-0.066	39.748	-0.105	-0.105	0.000	0.000	0.000	0.000
262	A	299	TYR	0	0.062	0.046	33.549	-0.082	-0.082	0.000	0.000	0.000	0.000
263	A	300	ARG	1	0.932	0.977	37.744	-7.943	-7.943	0.000	0.000	0.000	0.000
264	A	301	ALA	0	-0.008	-0.011	38.558	0.098	0.098	0.000	0.000	0.000	0.000
265	A	302	LYS	1	0.808	0.917	37.393	-7.820	-7.820	0.000	0.000	0.000	0.000
266	A	303	PHE	0	0.048	0.026	32.325	0.133	0.133	0.000	0.000	0.000	0.000
267	A	304	THR	0	-0.020	-0.029	36.383	-0.058	-0.058	0.000	0.000	0.000	0.000
268	A	305	GLY	0	0.028	0.037	35.148	-0.163	-0.163	0.000	0.000	0.000	0.000
269	A	306	LYS	1	0.862	0.939	32.008	-9.227	-9.227	0.000	0.000	0.000	0.000
270	A	307	TYR	0	0.005	-0.034	32.519	0.022	0.022	0.000	0.000	0.000	0.000
271	A	308	GLU	-1	-0.848	-0.906	29.859	9.714	9.714	0.000	0.000	0.000	0.000
272	A	309	HIS	0	0.008	0.034	31.158	0.300	0.300	0.000	0.000	0.000	0.000
273	A	310	ARG	1	0.769	0.857	24.864	-10.958	-10.958	0.000	0.000	0.000	0.000
274	A	311	ASP	-1	-0.856	-0.915	30.090	9.144	9.144	0.000	0.000	0.000	0.000
275	A	312	LEU	0	-0.042	-0.044	25.133	0.032	0.032	0.000	0.000	0.000	0.000
276	A	313	PRO	0	0.010	0.009	28.026	-0.190	-0.190	0.000	0.000	0.000	0.000
277	A	314	GLY	0	0.020	0.005	28.543	0.351	0.351	0.000	0.000	0.000	0.000
278	A	315	ALA	0	-0.015	-0.010	28.212	-0.249	-0.249	0.000	0.000	0.000	0.000
279	A	316	VAL	0	-0.015	0.011	25.650	0.088	0.088	0.000	0.000	0.000	0.000
280	A	317	GLY	0	0.030	-0.009	27.578	-0.484	-0.484	0.000	0.000	0.000	0.000
281	A	318	HIS	0	0.000	-0.009	28.460	0.253	0.253	0.000	0.000	0.000	0.000
282	A	319	ASN	0	-0.022	-0.014	21.783	0.320	0.320	0.000	0.000	0.000	0.000
283	A	320	PRO	0	0.053	0.011	23.269	0.485	0.485	0.000	0.000	0.000	0.000
284	A	321	PRO	0	-0.056	-0.005	18.719	0.297	0.297	0.000	0.000	0.000	0.000
285	A	322	GLN	0	0.047	0.013	18.458	0.441	0.441	0.000	0.000	0.000	0.000
286	A	323	GLU	-1	-0.837	-0.891	19.583	12.317	12.317	0.000	0.000	0.000	0.000
287	A	324	ASP	-1	-0.878	-0.952	21.220	12.805	12.805	0.000	0.000	0.000	0.000
288	A	325	PRO	0	0.023	0.013	15.787	-0.073	-0.073	0.000	0.000	0.000	0.000
289	A	326	THR	0	-0.010	-0.009	17.507	0.524	0.524	0.000	0.000	0.000	0.000
290	A	327	ALA	0	0.033	0.025	18.439	-0.138	-0.138	0.000	0.000	0.000	0.000
291	A	328	PHE	0	0.008	-0.002	18.449	-0.167	-0.167	0.000	0.000	0.000	0.000
292	A	329	VAL	0	0.000	-0.012	14.816	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	330	GLN	0	-0.060	-0.026	17.662	0.194	0.194	0.000	0.000	0.000	0.000
294	A	331	ALA	0	0.008	0.006	20.518	-0.427	-0.427	0.000	0.000	0.000	0.000
295	A	332	VAL	0	-0.009	-0.002	17.892	-0.338	-0.338	0.000	0.000	0.000	0.000
296	A	333	VAL	0	0.005	0.008	17.664	-0.202	-0.202	0.000	0.000	0.000	0.000
297	A	334	ASP	-1	-0.824	-0.915	20.161	11.341	11.341	0.000	0.000	0.000	0.000
298	A	335	ALA	0	-0.024	-0.020	23.609	-0.464	-0.464	0.000	0.000	0.000	0.000
299	A	336	ASP	-1	-0.763	-0.853	20.988	12.983	12.983	0.000	0.000	0.000	0.000
300	A	337	ARG	1	0.886	0.937	23.226	-10.976	-10.976	0.000	0.000	0.000	0.000
301	A	338	LEU	0	-0.058	-0.026	25.543	-0.592	-0.592	0.000	0.000	0.000	0.000

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