FMO DATABASE

FMODB ID: MV8VZ

Calculation Name: 1VQR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VQR

Chain ID: A

ChEMBL ID:

UniProt ID: Q0PBQ7

Base Structure: X-ray

Registration Date: 2023-06-22

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4098297.287952
FMO2-HF: Nuclear repulsion	3986199.523906
FMO2-HF: Total energy	-112097.764046
FMO2-MP2: Total energy	-112426.377209

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-9.735	-3.08	1.187	-4.006	-3.838	-0.027

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.010

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	2	ILE	0	0.015	-0.012	3.205	-1.640	0.571	0.087	-1.184	-1.115	0.002
4	A	3	GLY	0	0.007	-0.003	5.244	0.255	0.255	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.805	-0.896	2.525	-11.569	-7.583	1.096	-2.710	-2.373	-0.029
6	A	5	MET	0	-0.009	-0.014	3.723	0.334	0.763	0.005	-0.112	-0.323	0.000
7	A	6	ASN	0	0.001	-0.006	5.262	0.243	0.272	-0.001	0.000	-0.027	0.000
8	A	7	GLU	-1	-0.746	-0.851	7.786	-0.249	-0.249	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.018	-0.006	5.833	0.118	0.118	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.026	0.019	8.849	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.018	0.014	11.273	-0.059	-0.059	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.837	0.890	12.479	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.110	-0.055	13.545	0.014	0.014	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.008	0.002	15.289	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.800	-0.887	16.509	0.096	0.096	0.000	0.000	0.000	0.000
16	A	15	VAL	0	-0.024	-0.005	19.482	-0.045	-0.045	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.024	-0.012	19.752	0.038	0.038	0.000	0.000	0.000	0.000
18	A	17	PRO	0	0.021	0.026	23.297	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	18	PRO	0	0.007	-0.002	26.326	0.006	0.006	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.014	-0.004	27.498	0.020	0.020	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.034	-0.001	29.773	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.864	-0.924	32.921	0.165	0.165	0.000	0.000	0.000	0.000
23	A	22	THR	0	0.018	-0.022	31.664	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.013	0.013	33.035	-0.015	-0.015	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.043	-0.024	35.714	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.875	0.926	37.110	-0.167	-0.167	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.026	0.017	36.721	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.988	0.993	39.524	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.816	0.908	41.374	-0.110	-0.110	0.000	0.000	0.000	0.000
30	A	29	TYR	0	0.044	0.020	42.653	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.011	-0.004	41.696	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.085	-0.075	44.721	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.865	-0.908	47.069	0.093	0.093	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.001	0.018	47.564	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	34	ASN	0	-0.096	-0.046	48.543	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	35	SER	0	0.033	0.017	51.422	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	36	ASN	0	-0.068	-0.035	50.094	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	37	ILE	0	-0.003	0.004	43.842	0.002	0.002	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.795	-0.866	45.316	0.051	0.051	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.012	-0.029	41.788	0.005	0.005	0.000	0.000	0.000	0.000
41	A	40	MET	0	0.017	-0.005	40.999	0.005	0.005	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.827	0.893	41.355	-0.081	-0.081	0.000	0.000	0.000	0.000
43	A	42	VAL	0	0.008	0.003	37.772	0.008	0.008	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.032	0.007	37.000	0.008	0.008	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.849	-0.891	36.457	0.100	0.100	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.050	-0.018	35.970	0.009	0.009	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.007	-0.009	31.842	0.011	0.011	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.030	-0.032	31.921	0.006	0.006	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.005	-0.017	31.774	0.001	0.001	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.737	-0.824	28.327	0.232	0.232	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.009	-0.010	24.838	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	51	LEU	0	-0.005	0.014	22.665	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	MET	0	0.000	-0.001	25.207	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.037	-0.017	26.757	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.028	0.012	22.497	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.802	0.897	21.041	-0.210	-0.210	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.012	-0.007	25.641	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.014	0.006	26.600	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	58	GLN	0	0.044	0.045	21.449	0.005	0.005	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.052	-0.024	25.519	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.003	-0.018	28.384	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.043	-0.022	26.848	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.029	0.017	27.391	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	63	PRO	0	0.009	-0.018	27.103	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.079	-0.024	30.179	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	65	TYR	0	0.024	0.000	31.956	0.004	0.004	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.034	-0.006	33.168	0.000	0.000	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.008	0.012	32.990	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.024	-0.024	27.226	0.003	0.003	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.771	0.854	22.640	0.115	0.115	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.910	-0.948	28.276	-0.048	-0.048	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.089	-0.027	30.572	0.010	0.010	0.000	0.000	0.000	0.000
73	A	72	THR	0	0.007	-0.007	29.543	0.006	0.006	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.027	-0.028	30.799	0.012	0.012	0.000	0.000	0.000	0.000
75	A	74	ILE	0	0.081	0.028	30.810	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	75	ASN	0	0.025	0.006	34.143	0.003	0.003	0.000	0.000	0.000	0.000
77	A	76	GLN	0	0.036	0.052	34.417	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.048	0.029	31.290	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.048	-0.018	34.390	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	79	THR	0	-0.072	-0.048	37.506	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.031	0.006	33.757	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.006	0.002	31.792	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.041	0.040	36.350	0.000	0.000	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.019	-0.018	37.980	0.006	0.006	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.004	0.009	39.173	0.007	0.007	0.000	0.000	0.000	0.000
86	A	85	ASN	0	-0.008	-0.018	35.139	0.009	0.009	0.000	0.000	0.000	0.000
87	A	86	ILE	0	0.015	0.017	34.247	0.009	0.009	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.000	-0.007	35.050	0.012	0.012	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.027	-0.020	36.307	0.011	0.011	0.000	0.000	0.000	0.000
90	A	89	ILE	0	-0.027	-0.007	30.105	0.007	0.007	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.015	-0.012	31.843	0.014	0.014	0.000	0.000	0.000	0.000
92	A	91	MET	0	-0.076	-0.036	33.395	0.014	0.014	0.000	0.000	0.000	0.000
93	A	92	ALA	0	-0.028	0.006	31.426	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.911	-0.959	31.367	0.224	0.224	0.000	0.000	0.000	0.000
95	A	94	SER	0	-0.029	-0.010	25.822	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.056	0.025	28.023	0.024	0.024	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.924	0.948	25.606	-0.277	-0.277	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.895	-0.938	22.495	0.416	0.416	0.000	0.000	0.000	0.000
99	A	98	ASN	0	0.011	0.000	21.862	0.014	0.014	0.000	0.000	0.000	0.000
100	A	99	PHE	0	0.031	0.032	18.601	0.059	0.059	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.824	0.899	21.147	-0.559	-0.559	0.000	0.000	0.000	0.000
102	A	101	ILE	0	0.005	-0.002	21.818	0.027	0.027	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.806	-0.913	22.757	0.492	0.492	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.005	-0.002	21.819	0.052	0.052	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.024	-0.024	23.038	0.025	0.025	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.003	0.003	18.700	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	TYR	0	-0.044	-0.058	16.083	0.057	0.057	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.030	0.021	21.332	-0.044	-0.044	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.050	-0.007	23.811	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	109	ASN	0	0.030	0.006	26.524	0.007	0.007	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.069	0.020	26.518	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	111	GLN	0	0.015	0.014	28.265	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.018	-0.032	31.817	-0.025	-0.025	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.065	0.037	24.138	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	114	LEU	0	0.030	0.017	27.260	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.817	0.919	30.254	-0.222	-0.222	0.000	0.000	0.000	0.000
117	A	116	THR	0	0.021	-0.006	30.940	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	117	CYS	0	-0.015	0.004	28.092	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	118	ASN	0	0.040	0.030	30.681	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.883	-0.931	34.108	0.165	0.165	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.753	-0.844	29.145	0.180	0.180	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.004	-0.008	32.695	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.035	-0.040	34.063	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	123	PHE	0	-0.022	-0.013	35.054	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	124	ILE	0	0.017	0.026	31.673	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	125	ALA	0	-0.010	-0.003	36.317	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	126	ASN	0	-0.050	-0.030	39.121	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	127	TRP	0	-0.030	-0.011	34.779	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.032	0.001	36.510	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.016	0.006	40.557	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.950	-0.965	42.281	0.045	0.045	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.860	-0.925	42.460	0.039	0.039	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.836	-0.926	39.393	0.016	0.016	0.000	0.000	0.000	0.000
134	A	133	LYS	1	1.006	1.014	39.629	-0.039	-0.039	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.923	0.958	38.186	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.031	0.025	33.726	0.001	0.001	0.000	0.000	0.000	0.000
137	A	136	SER	0	0.007	-0.015	34.807	0.005	0.005	0.000	0.000	0.000	0.000
138	A	137	HIS	0	-0.038	-0.042	35.069	0.004	0.004	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.044	0.032	29.824	0.004	0.004	0.000	0.000	0.000	0.000
140	A	139	LEU	0	0.005	0.007	30.073	0.006	0.006	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.045	0.027	30.257	0.012	0.012	0.000	0.000	0.000	0.000
142	A	141	PRO	0	0.007	-0.004	28.803	0.017	0.017	0.000	0.000	0.000	0.000
143	A	142	CYS	0	-0.045	-0.010	26.145	0.007	0.007	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.041	0.023	25.378	0.015	0.015	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.018	-0.001	26.019	0.032	0.032	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.001	-0.007	22.566	0.029	0.029	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.014	-0.006	20.903	0.030	0.030	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.711	0.802	21.285	-0.186	-0.186	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.004	-0.002	20.008	0.042	0.042	0.000	0.000	0.000	0.000
150	A	149	GLY	0	0.020	0.017	17.434	0.044	0.044	0.000	0.000	0.000	0.000
151	A	150	ILE	0	0.029	0.011	16.924	0.075	0.075	0.000	0.000	0.000	0.000
152	A	151	VAL	0	-0.018	0.022	18.725	0.059	0.059	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.007	-0.001	14.491	0.039	0.039	0.000	0.000	0.000	0.000
154	A	153	PHE	0	0.010	0.003	11.400	0.107	0.107	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.001	-0.017	14.937	0.137	0.137	0.000	0.000	0.000	0.000
156	A	155	ASN	0	0.057	0.054	17.113	0.047	0.047	0.000	0.000	0.000	0.000
157	A	156	PHE	0	0.019	0.012	8.913	0.020	0.020	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.031	0.012	12.701	0.183	0.183	0.000	0.000	0.000	0.000
159	A	158	ILE	0	-0.031	-0.011	14.697	0.054	0.054	0.000	0.000	0.000	0.000
160	A	159	GLN	0	-0.109	-0.065	15.410	-0.012	-0.012	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.114	-0.062	11.803	0.143	0.143	0.000	0.000	0.000	0.000
162	A	161	HIS	0	-0.031	-0.005	13.939	0.132	0.132	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.936	0.961	8.635	-3.603	-3.603	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.816	-0.896	15.078	0.873	0.873	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.847	0.902	17.852	-0.802	-0.802	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.857	-0.923	15.901	1.241	1.241	0.000	0.000	0.000	0.000
167	A	166	PHE	0	-0.054	-0.024	14.069	-0.057	-0.057	0.000	0.000	0.000	0.000
168	A	167	LEU	0	0.010	0.015	16.763	-0.087	-0.087	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.029	0.001	20.325	-0.076	-0.076	0.000	0.000	0.000	0.000
170	A	169	PHE	0	0.033	0.010	15.629	-0.077	-0.077	0.000	0.000	0.000	0.000
171	A	170	LEU	0	-0.014	-0.010	18.763	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	171	ASN	0	-0.027	-0.024	20.197	-0.080	-0.080	0.000	0.000	0.000	0.000
173	A	172	LYS	1	0.865	0.947	21.497	-0.592	-0.592	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.052	-0.035	18.860	-0.116	-0.116	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.952	-0.959	21.851	0.334	0.334	0.000	0.000	0.000	0.000
176	A	175	ASN	0	-0.005	0.000	18.731	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.033	0.004	18.165	0.075	0.075	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.034	0.020	15.142	0.102	0.102	0.000	0.000	0.000	0.000
179	A	178	LEU	0	0.014	0.012	13.768	0.094	0.094	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.056	0.031	13.603	0.156	0.156	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.774	-0.838	12.160	0.913	0.913	0.000	0.000	0.000	0.000
182	A	181	ASN	0	-0.053	-0.044	9.378	0.284	0.284	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.936	-0.948	8.597	2.232	2.232	0.000	0.000	0.000	0.000
184	A	183	PHE	0	-0.005	-0.001	9.231	0.587	0.587	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.079	-0.059	7.317	0.770	0.770	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.025	0.030	5.186	0.586	0.586	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.052	-0.024	6.273	-0.845	-0.845	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.772	-0.854	8.698	0.488	0.488	0.000	0.000	0.000	0.000
189	A	188	HIS	1	0.864	0.877	12.446	-0.588	-0.588	0.000	0.000	0.000	0.000
190	A	189	ILE	0	-0.023	-0.009	14.535	-0.056	-0.056	0.000	0.000	0.000	0.000
191	A	190	SER	0	-0.004	-0.034	12.263	-0.097	-0.097	0.000	0.000	0.000	0.000
192	A	191	PHE	0	-0.017	-0.004	10.858	-0.063	-0.063	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.022	-0.007	12.793	-0.055	-0.055	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.049	0.022	16.300	-0.035	-0.035	0.000	0.000	0.000	0.000
195	A	194	PHE	0	-0.062	-0.027	12.001	-0.063	-0.063	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.019	-0.005	14.616	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	196	LEU	0	0.001	-0.010	16.037	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	197	HIS	0	0.029	0.028	17.684	0.020	0.020	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.795	0.871	12.979	0.324	0.324	0.000	0.000	0.000	0.000
200	A	199	TRP	0	-0.062	-0.045	18.400	0.014	0.014	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.046	-0.016	21.184	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	201	PHE	0	0.037	0.008	22.820	0.017	0.017	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.786	-0.907	24.694	-0.055	-0.055	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.788	-0.864	24.090	-0.126	-0.126	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.070	-0.038	25.378	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	LEU	0	0.017	0.013	24.467	0.010	0.010	0.000	0.000	0.000	0.000
207	A	206	ILE	0	0.010	0.011	20.335	0.019	0.019	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.740	-0.839	22.229	-0.092	-0.092	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.023	-0.018	23.775	0.007	0.007	0.000	0.000	0.000	0.000
210	A	209	ILE	0	-0.005	0.000	20.447	0.015	0.015	0.000	0.000	0.000	0.000
211	A	210	CYS	0	-0.064	-0.039	19.371	0.017	0.017	0.000	0.000	0.000	0.000
212	A	211	PHE	0	-0.019	-0.001	20.663	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	212	VAL	0	0.003	0.011	22.172	0.005	0.005	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.810	0.874	21.202	-0.196	-0.196	0.000	0.000	0.000	0.000
215	A	214	THR	0	-0.002	0.009	23.760	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	215	PRO	0	0.050	0.033	25.940	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	216	HIS	0	0.016	0.003	27.899	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	217	ALA	0	-0.059	-0.032	26.133	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.000	0.023	26.903	-0.018	-0.018	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.853	0.866	26.871	0.109	0.109	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.789	-0.897	29.882	-0.042	-0.042	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.891	0.946	31.412	0.069	0.069	0.000	0.000	0.000	0.000
223	A	222	VAL	0	-0.039	-0.010	26.847	0.006	0.006	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.836	0.937	30.304	0.058	0.058	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.853	0.929	31.698	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	225	SER	0	0.047	-0.008	29.694	0.007	0.007	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.029	0.020	27.543	0.014	0.014	0.000	0.000	0.000	0.000
228	A	227	TYR	0	-0.051	-0.069	28.833	0.012	0.012	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.003	0.005	31.602	0.011	0.011	0.000	0.000	0.000	0.000
230	A	229	LEU	0	0.003	0.013	25.131	0.013	0.013	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.051	0.020	28.025	0.019	0.019	0.000	0.000	0.000	0.000
232	A	231	ILE	0	-0.068	-0.015	28.937	0.013	0.013	0.000	0.000	0.000	0.000
233	A	232	THR	0	0.008	-0.020	30.716	0.007	0.007	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.734	-0.842	25.406	0.232	0.232	0.000	0.000	0.000	0.000
235	A	234	HIS	0	-0.048	-0.024	28.679	0.021	0.021	0.000	0.000	0.000	0.000
236	A	235	LEU	0	-0.041	-0.011	30.551	0.005	0.005	0.000	0.000	0.000	0.000
237	A	236	PHE	0	-0.008	-0.007	30.884	0.001	0.001	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.015	0.033	26.226	0.016	0.016	0.000	0.000	0.000	0.000
239	A	238	PRO	0	-0.052	-0.041	24.846	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	239	HIS	0	-0.022	-0.017	22.527	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	240	ASP	-1	-0.843	-0.913	27.194	0.246	0.246	0.000	0.000	0.000	0.000
242	A	241	GLY	0	0.039	0.052	29.714	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.063	-0.085	31.209	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	243	SER	0	-0.010	0.016	32.194	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.020	0.004	34.907	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	245	PHE	0	0.038	0.029	29.848	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	246	ASN	0	-0.009	-0.032	29.514	-0.020	-0.020	0.000	0.000	0.000	0.000
248	A	247	ALA	0	-0.014	-0.006	33.122	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.804	0.878	36.435	-0.122	-0.122	0.000	0.000	0.000	0.000
250	A	249	ALA	0	0.003	0.014	32.419	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	250	ALA	0	0.015	0.010	34.068	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	251	VAL	0	-0.019	-0.020	34.920	-0.011	-0.011	0.000	0.000	0.000	0.000
253	A	252	ALA	0	-0.022	-0.014	35.973	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	253	LEU	0	0.050	0.026	30.705	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	254	LEU	0	-0.038	-0.003	35.152	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.909	0.947	37.925	-0.058	-0.058	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.802	-0.863	32.957	0.020	0.020	0.000	0.000	0.000	0.000
258	A	257	ALA	0	0.025	0.029	35.638	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.846	0.920	37.030	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.088	-0.056	38.477	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	260	GLN	0	-0.007	-0.006	34.287	-0.014	-0.014	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.002	0.007	39.213	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	262	ILE	0	-0.052	-0.013	36.119	0.000	0.000	0.000	0.000	0.000	0.000
264	A	263	ASN	0	-0.022	-0.020	39.441	0.007	0.007	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.057	0.037	35.612	0.001	0.001	0.000	0.000	0.000	0.000
266	A	265	ASP	-1	-0.815	-0.924	41.313	0.038	0.038	0.000	0.000	0.000	0.000
267	A	266	LEU	0	-0.001	-0.005	42.900	0.005	0.005	0.000	0.000	0.000	0.000
268	A	267	ASN	0	-0.024	-0.027	43.961	0.007	0.007	0.000	0.000	0.000	0.000
269	A	268	ASN	0	0.008	0.015	43.332	0.007	0.007	0.000	0.000	0.000	0.000
270	A	269	LEU	0	0.007	0.020	37.900	0.005	0.005	0.000	0.000	0.000	0.000
271	A	270	LEU	0	-0.006	-0.017	41.903	0.007	0.007	0.000	0.000	0.000	0.000
272	A	271	SER	0	-0.032	-0.030	43.674	0.005	0.005	0.000	0.000	0.000	0.000
273	A	272	LYS	1	0.894	0.957	41.755	-0.062	-0.062	0.000	0.000	0.000	0.000
274	A	273	LEU	0	-0.030	0.011	38.499	0.007	0.007	0.000	0.000	0.000	0.000
275	A	274	PRO	0	0.065	0.045	36.785	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	275	ASN	0	-0.009	-0.031	40.137	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	276	LYS	1	0.927	0.973	33.865	-0.201	-0.201	0.000	0.000	0.000	0.000
278	A	277	ALA	0	0.034	0.021	37.526	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.779	0.871	39.138	-0.095	-0.095	0.000	0.000	0.000	0.000
280	A	279	GLU	-1	-0.894	-0.945	42.828	0.112	0.112	0.000	0.000	0.000	0.000
281	A	280	ASN	0	-0.033	-0.014	37.764	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	281	LEU	0	-0.009	0.012	40.138	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	ASN	0	-0.041	-0.028	41.684	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.850	0.929	41.160	-0.126	-0.126	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.855	-0.918	40.270	0.103	0.103	0.000	0.000	0.000	0.000
286	A	285	ASP	-1	-0.872	-0.933	35.537	0.132	0.132	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)