FMO DATABASE

FMODB ID: 94742

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4096246.425124
FMO2-HF: Nuclear repulsion	3984149.911546
FMO2-HF: Total energy	-112096.513578
FMO2-MP2: Total energy	-112425.162243

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.
1.609	5.188	0.433	-1.688	-2.323	-0.005

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 : 0.012 / q_NPA : -0.008

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	0.022	-0.009	2.846	-2.385	-0.087	0.191	-1.245	-1.244	-0.006
4	A	3	GLY	0	-0.004	-0.009	5.112	0.411	0.411	0.000	0.000	0.000	0.000
5	A	4	ASP	-1	-0.847	-0.921	2.654	2.865	3.748	0.237	-0.376	-0.744	0.001
6	A	5	MET	0	-0.024	-0.017	3.433	0.322	0.692	0.006	-0.067	-0.309	0.000
7	A	6	ASN	0	0.022	0.003	5.231	-0.022	0.006	-0.001	0.000	-0.026	0.000
8	A	7	GLU	-1	-0.801	-0.899	7.651	0.279	0.279	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.019	-0.006	5.840	-0.110	-0.110	0.000	0.000	0.000	0.000
10	A	9	LEU	0	0.030	0.020	8.871	-0.134	-0.134	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.026	0.024	11.268	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.939	0.966	12.753	-0.593	-0.593	0.000	0.000	0.000	0.000
13	A	12	SER	0	-0.120	-0.071	13.401	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.004	-0.004	15.281	-0.047	-0.047	0.000	0.000	0.000	0.000
15	A	14	GLU	-1	-0.900	-0.965	16.902	0.365	0.365	0.000	0.000	0.000	0.000
16	A	15	VAL	0	-0.045	-0.015	19.572	-0.044	-0.044	0.000	0.000	0.000	0.000
17	A	16	LEU	0	-0.034	-0.018	20.076	0.023	0.023	0.000	0.000	0.000	0.000
18	A	17	PRO	0	0.021	0.030	23.296	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	18	PRO	0	0.024	0.002	26.281	0.000	0.000	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.007	-0.004	27.561	0.011	0.011	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.044	0.003	29.493	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	21	ASP	-1	-0.889	-0.950	32.690	0.130	0.130	0.000	0.000	0.000	0.000
23	A	22	THR	0	-0.033	-0.055	31.738	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	23	VAL	0	0.016	0.014	32.877	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	24	SER	0	-0.030	-0.025	35.624	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.925	0.959	36.760	-0.125	-0.125	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.017	0.021	36.707	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	27	ARG	1	0.996	0.990	39.544	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.891	0.964	41.327	-0.089	-0.089	0.000	0.000	0.000	0.000
30	A	29	TYR	0	0.050	0.029	42.683	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	30	VAL	0	0.012	-0.006	41.690	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	31	SER	0	-0.077	-0.053	44.737	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	32	GLU	-1	-0.930	-0.974	47.055	0.078	0.078	0.000	0.000	0.000	0.000
34	A	33	ALA	0	-0.009	0.019	47.574	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	34	ASN	0	-0.106	-0.054	48.557	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	35	SER	0	0.032	0.015	51.445	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	36	ASN	0	-0.070	-0.032	50.081	0.001	0.001	0.000	0.000	0.000	0.000
38	A	37	ILE	0	0.002	0.006	43.718	0.000	0.000	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.807	-0.881	45.674	0.053	0.053	0.000	0.000	0.000	0.000
40	A	39	THR	0	-0.015	-0.041	41.800	0.004	0.004	0.000	0.000	0.000	0.000
41	A	40	MET	0	0.008	0.000	41.012	0.003	0.003	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.971	0.986	41.459	-0.064	-0.064	0.000	0.000	0.000	0.000
43	A	42	VAL	0	0.014	0.007	37.791	0.005	0.005	0.000	0.000	0.000	0.000
44	A	43	ALA	0	0.024	0.001	37.030	0.006	0.006	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.949	-0.962	36.512	0.083	0.083	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.053	-0.016	35.845	0.005	0.005	0.000	0.000	0.000	0.000
47	A	46	ILE	0	-0.026	-0.017	31.896	0.008	0.008	0.000	0.000	0.000	0.000
48	A	47	SER	0	-0.034	-0.035	31.984	0.005	0.005	0.000	0.000	0.000	0.000
49	A	48	SER	0	0.013	-0.008	31.866	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	ASP	-1	-0.747	-0.816	28.409	0.185	0.185	0.000	0.000	0.000	0.000
51	A	50	PRO	0	0.007	-0.005	24.996	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.002	0.013	22.928	0.003	0.003	0.000	0.000	0.000	0.000
53	A	52	MET	0	-0.007	0.000	25.264	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	53	THR	0	-0.037	-0.022	26.744	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.035	0.015	22.472	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	55	LYS	1	0.868	0.940	21.344	-0.256	-0.256	0.000	0.000	0.000	0.000
57	A	56	LEU	0	-0.016	-0.006	25.600	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	57	LEU	0	0.007	0.002	26.521	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	58	GLN	0	0.020	0.026	21.864	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	LEU	0	-0.055	-0.022	25.423	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.000	-0.020	28.265	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	61	ASN	0	-0.046	-0.023	26.701	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	62	SER	0	0.015	0.007	27.216	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	63	PRO	0	0.005	-0.022	26.929	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	64	TYR	0	-0.062	-0.014	30.038	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	65	TYR	0	0.015	-0.002	32.001	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.031	-0.007	33.000	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	67	PHE	0	0.008	0.014	32.814	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	68	THR	0	-0.014	-0.019	27.170	0.000	0.000	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.776	0.876	22.538	0.005	0.005	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.920	-0.949	28.144	0.006	0.006	0.000	0.000	0.000	0.000
72	A	71	ILE	0	-0.082	-0.019	30.468	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	THR	0	0.014	-0.011	29.448	0.006	0.006	0.000	0.000	0.000	0.000
74	A	73	THR	0	-0.035	-0.019	30.765	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	ILE	0	0.091	0.035	31.031	0.000	0.000	0.000	0.000	0.000	0.000
76	A	75	ASN	0	0.019	-0.001	34.144	0.004	0.004	0.000	0.000	0.000	0.000
77	A	76	GLN	0	0.023	0.025	34.088	0.003	0.003	0.000	0.000	0.000	0.000
78	A	77	VAL	0	0.060	0.037	31.435	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	78	ILE	0	-0.056	-0.022	34.335	0.001	0.001	0.000	0.000	0.000	0.000
80	A	79	THR	0	-0.065	-0.032	37.461	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.028	0.004	33.590	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	81	LEU	0	-0.022	-0.007	31.719	0.001	0.001	0.000	0.000	0.000	0.000
83	A	82	GLY	0	0.046	0.032	36.253	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.018	-0.016	37.913	0.006	0.006	0.000	0.000	0.000	0.000
85	A	84	GLY	0	0.004	0.006	39.126	0.005	0.005	0.000	0.000	0.000	0.000
86	A	85	ASN	0	0.017	0.004	34.950	0.008	0.008	0.000	0.000	0.000	0.000
87	A	86	ILE	0	0.007	0.014	34.247	0.008	0.008	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.006	-0.009	35.019	0.008	0.008	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.024	-0.017	36.144	0.006	0.006	0.000	0.000	0.000	0.000
90	A	89	ILE	0	-0.039	-0.010	30.026	0.008	0.008	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.008	-0.012	31.813	0.011	0.011	0.000	0.000	0.000	0.000
92	A	91	MET	0	-0.088	-0.041	33.389	0.007	0.007	0.000	0.000	0.000	0.000
93	A	92	ALA	0	-0.024	0.010	31.427	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.922	-0.964	31.313	0.207	0.207	0.000	0.000	0.000	0.000
95	A	94	SER	0	-0.026	-0.010	25.929	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	95	ILE	0	0.059	0.025	27.951	0.018	0.018	0.000	0.000	0.000	0.000
97	A	96	ARG	1	0.915	0.942	25.996	-0.292	-0.292	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.897	-0.948	22.381	0.392	0.392	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.009	-0.013	21.304	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	99	PHE	0	0.028	0.029	18.531	0.027	0.027	0.000	0.000	0.000	0.000
101	A	100	LYS	1	0.879	0.946	20.665	-0.442	-0.442	0.000	0.000	0.000	0.000
102	A	101	ILE	0	0.006	-0.002	21.399	0.012	0.012	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.857	-0.912	22.313	0.320	0.320	0.000	0.000	0.000	0.000
104	A	103	VAL	0	0.020	0.004	21.387	0.030	0.030	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.033	-0.044	22.625	0.004	0.004	0.000	0.000	0.000	0.000
106	A	105	PRO	0	-0.009	-0.006	17.962	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	106	TYR	0	-0.026	-0.058	15.736	0.026	0.026	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.029	0.022	20.888	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.038	-0.001	23.661	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	109	ASN	0	0.047	0.014	26.109	0.007	0.007	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.078	0.025	26.055	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	111	GLN	0	0.021	0.016	27.886	-0.014	-0.014	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.030	-0.037	31.483	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	113	PHE	0	0.050	0.031	24.074	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	114	LEU	0	0.031	0.012	27.200	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	115	LYS	1	0.911	0.964	30.151	-0.135	-0.135	0.000	0.000	0.000	0.000
117	A	116	THR	0	-0.003	-0.011	30.860	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	117	CYS	0	-0.016	0.007	28.100	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	118	ASN	0	0.039	0.029	30.795	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	119	GLU	-1	-0.956	-0.977	34.240	0.097	0.097	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.772	-0.883	29.540	0.102	0.102	0.000	0.000	0.000	0.000
122	A	121	ALA	0	-0.004	-0.010	32.951	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	122	THR	0	-0.035	-0.030	34.204	-0.008	-0.008	0.000	0.000	0.000	0.000
124	A	123	PHE	0	-0.021	-0.014	35.267	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	124	ILE	0	0.012	0.020	31.883	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.004	0.004	36.457	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	126	ASN	0	-0.065	-0.038	39.238	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	127	TRP	0	-0.032	-0.017	34.923	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	128	LEU	0	0.014	-0.001	36.632	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	ASN	0	-0.025	-0.013	40.638	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	130	ASP	-1	-0.949	-0.962	42.372	0.033	0.033	0.000	0.000	0.000	0.000
132	A	131	GLU	-1	-0.868	-0.930	42.592	0.021	0.021	0.000	0.000	0.000	0.000
133	A	132	ASP	-1	-0.880	-0.969	39.458	0.014	0.014	0.000	0.000	0.000	0.000
134	A	133	LYS	1	1.003	1.017	39.701	-0.036	-0.036	0.000	0.000	0.000	0.000
135	A	134	LYS	1	0.936	0.960	38.160	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	135	LEU	0	0.039	0.036	33.781	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	SER	0	0.005	-0.003	34.875	0.005	0.005	0.000	0.000	0.000	0.000
138	A	137	HIS	0	-0.047	-0.049	35.144	0.003	0.003	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.039	0.025	29.673	0.005	0.005	0.000	0.000	0.000	0.000
140	A	139	LEU	0	-0.001	-0.002	30.146	0.005	0.005	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.035	0.026	30.355	0.006	0.006	0.000	0.000	0.000	0.000
142	A	141	PRO	0	0.008	-0.006	28.980	0.010	0.010	0.000	0.000	0.000	0.000
143	A	142	CYS	0	-0.031	-0.002	26.216	0.006	0.006	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.047	0.025	25.483	0.007	0.007	0.000	0.000	0.000	0.000
145	A	144	MET	0	-0.025	-0.004	26.163	0.018	0.018	0.000	0.000	0.000	0.000
146	A	145	LEU	0	-0.006	-0.009	22.670	0.020	0.020	0.000	0.000	0.000	0.000
147	A	146	LEU	0	-0.010	-0.003	21.136	0.017	0.017	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.733	0.845	21.452	-0.109	-0.109	0.000	0.000	0.000	0.000
149	A	148	LEU	0	0.011	0.005	20.088	0.023	0.023	0.000	0.000	0.000	0.000
150	A	149	GLY	0	0.023	0.018	17.578	0.031	0.031	0.000	0.000	0.000	0.000
151	A	150	ILE	0	0.024	0.007	17.001	0.041	0.041	0.000	0.000	0.000	0.000
152	A	151	VAL	0	-0.017	0.016	18.580	0.034	0.034	0.000	0.000	0.000	0.000
153	A	152	ILE	0	-0.008	-0.005	14.535	0.032	0.032	0.000	0.000	0.000	0.000
154	A	153	PHE	0	0.010	0.005	11.689	0.071	0.071	0.000	0.000	0.000	0.000
155	A	154	SER	0	-0.004	-0.007	14.530	0.073	0.073	0.000	0.000	0.000	0.000
156	A	155	ASN	0	0.067	0.067	16.519	0.025	0.025	0.000	0.000	0.000	0.000
157	A	156	PHE	0	0.012	0.009	8.418	0.024	0.024	0.000	0.000	0.000	0.000
158	A	157	LEU	0	0.019	-0.003	11.912	0.118	0.118	0.000	0.000	0.000	0.000
159	A	158	ILE	0	-0.019	-0.001	13.935	0.043	0.043	0.000	0.000	0.000	0.000
160	A	159	GLN	0	-0.141	-0.091	14.800	0.012	0.012	0.000	0.000	0.000	0.000
161	A	160	ASN	0	-0.102	-0.051	11.279	0.162	0.162	0.000	0.000	0.000	0.000
162	A	161	HIS	0	-0.020	0.004	13.414	0.067	0.067	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.931	0.964	7.738	-1.755	-1.755	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.829	-0.905	14.247	0.537	0.537	0.000	0.000	0.000	0.000
165	A	164	LYS	1	0.865	0.910	16.944	-0.506	-0.506	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.852	-0.923	15.233	0.730	0.730	0.000	0.000	0.000	0.000
167	A	166	PHE	0	-0.057	-0.026	13.332	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	167	LEU	0	0.015	0.018	15.950	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.028	0.001	19.667	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	169	PHE	0	0.029	0.011	15.857	-0.043	-0.043	0.000	0.000	0.000	0.000
171	A	170	LEU	0	0.009	0.017	18.317	-0.048	-0.048	0.000	0.000	0.000	0.000
172	A	171	ASN	0	-0.027	-0.022	19.665	-0.048	-0.048	0.000	0.000	0.000	0.000
173	A	172	LYS	1	0.877	0.968	20.903	-0.290	-0.290	0.000	0.000	0.000	0.000
174	A	173	ASN	0	-0.098	-0.091	19.485	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	174	GLU	-1	-0.933	-0.952	21.792	0.144	0.144	0.000	0.000	0.000	0.000
176	A	175	ASN	0	-0.009	0.000	18.821	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.031	-0.003	18.074	0.034	0.034	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.038	0.028	15.312	0.045	0.045	0.000	0.000	0.000	0.000
179	A	178	LEU	0	-0.006	-0.008	13.866	0.020	0.020	0.000	0.000	0.000	0.000
180	A	179	ALA	0	0.055	0.030	13.568	0.069	0.069	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.773	-0.830	12.013	0.413	0.413	0.000	0.000	0.000	0.000
182	A	181	ASN	0	-0.023	-0.021	9.482	0.053	0.053	0.000	0.000	0.000	0.000
183	A	182	GLU	-1	-0.948	-0.955	8.581	1.136	1.136	0.000	0.000	0.000	0.000
184	A	183	PHE	0	-0.002	0.003	9.066	0.323	0.323	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.081	-0.065	6.779	0.359	0.359	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.020	0.028	5.358	-0.111	-0.111	0.000	0.000	0.000	0.000
187	A	186	VAL	0	-0.048	-0.021	6.410	-0.353	-0.353	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.749	-0.842	8.942	0.176	0.176	0.000	0.000	0.000	0.000
189	A	188	HIS	1	0.838	0.864	12.671	-0.260	-0.260	0.000	0.000	0.000	0.000
190	A	189	ILE	0	-0.023	-0.007	14.726	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	190	SER	0	-0.009	-0.042	12.289	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	191	PHE	0	-0.021	-0.002	11.023	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.031	-0.011	12.858	0.007	0.007	0.000	0.000	0.000	0.000
194	A	193	GLY	0	0.045	0.021	16.339	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	194	PHE	0	-0.049	-0.020	11.900	-0.025	-0.025	0.000	0.000	0.000	0.000
196	A	195	LEU	0	-0.009	-0.005	14.545	0.007	0.007	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.006	-0.015	15.973	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	HIS	0	0.023	0.019	17.641	0.001	0.001	0.000	0.000	0.000	0.000
199	A	198	ARG	1	0.831	0.909	13.074	-0.161	-0.161	0.000	0.000	0.000	0.000
200	A	199	TRP	0	-0.042	-0.032	18.233	0.005	0.005	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.039	-0.015	21.048	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	201	PHE	0	0.011	-0.003	22.770	0.001	0.001	0.000	0.000	0.000	0.000
203	A	202	ASP	-1	-0.823	-0.929	24.605	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	203	ASP	-1	-0.754	-0.874	23.550	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	204	VAL	0	-0.078	-0.023	25.344	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	205	LEU	0	0.024	0.029	24.345	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	ILE	0	-0.001	0.007	20.360	0.007	0.007	0.000	0.000	0.000	0.000
208	A	207	GLU	-1	-0.822	-0.920	22.260	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	208	SER	0	-0.029	-0.040	23.793	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	209	ILE	0	-0.007	0.001	20.396	0.003	0.003	0.000	0.000	0.000	0.000
211	A	210	CYS	0	-0.053	-0.035	19.275	0.003	0.003	0.000	0.000	0.000	0.000
212	A	211	PHE	0	-0.021	-0.002	20.747	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.005	0.008	22.310	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.861	0.910	21.369	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	214	THR	0	0.004	0.009	23.970	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	215	PRO	0	0.044	0.031	26.095	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	216	HIS	0	0.034	0.007	28.481	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	217	ALA	0	-0.064	-0.029	26.205	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	218	ALA	0	0.006	0.024	26.957	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.918	0.935	27.195	0.053	0.053	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.819	-0.923	29.893	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.884	0.941	31.530	0.032	0.032	0.000	0.000	0.000	0.000
223	A	222	VAL	0	-0.032	-0.009	26.889	0.006	0.006	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.883	0.969	30.361	0.050	0.050	0.000	0.000	0.000	0.000
225	A	224	LYS	1	0.909	0.981	31.768	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	225	SER	0	0.054	0.000	29.766	0.003	0.003	0.000	0.000	0.000	0.000
227	A	226	ALA	0	0.026	0.017	27.599	0.008	0.008	0.000	0.000	0.000	0.000
228	A	227	TYR	0	-0.098	-0.135	28.936	0.005	0.005	0.000	0.000	0.000	0.000
229	A	228	ALA	0	-0.001	0.003	31.738	0.006	0.006	0.000	0.000	0.000	0.000
230	A	229	LEU	0	-0.001	0.018	25.223	0.008	0.008	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.070	0.023	28.179	0.010	0.010	0.000	0.000	0.000	0.000
232	A	231	ILE	0	-0.068	-0.020	29.118	0.006	0.006	0.000	0.000	0.000	0.000
233	A	232	THR	0	0.005	-0.016	30.884	0.004	0.004	0.000	0.000	0.000	0.000
234	A	233	ASP	-1	-0.779	-0.881	25.967	0.111	0.111	0.000	0.000	0.000	0.000
235	A	234	HIS	0	-0.045	-0.017	28.892	0.008	0.008	0.000	0.000	0.000	0.000
236	A	235	LEU	0	-0.052	-0.016	30.796	0.003	0.003	0.000	0.000	0.000	0.000
237	A	236	PHE	0	-0.003	-0.001	31.090	0.002	0.002	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.016	0.035	26.284	0.012	0.012	0.000	0.000	0.000	0.000
239	A	238	PRO	0	-0.051	-0.042	24.615	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	239	HIS	0	-0.029	-0.022	22.316	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	240	ASP	-1	-0.844	-0.917	27.090	0.115	0.115	0.000	0.000	0.000	0.000
242	A	241	GLY	0	0.034	0.053	29.719	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.068	-0.094	31.331	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	243	SER	0	-0.006	0.022	32.186	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.013	-0.002	34.990	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	245	PHE	0	0.043	0.034	30.407	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	246	ASN	0	-0.014	-0.030	29.559	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	247	ALA	0	-0.020	-0.006	33.397	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	248	LYS	1	0.802	0.865	36.703	-0.046	-0.046	0.000	0.000	0.000	0.000
250	A	249	ALA	0	0.008	0.015	32.696	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	250	ALA	0	0.018	0.013	34.291	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	251	VAL	0	-0.025	-0.020	35.148	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	252	ALA	0	-0.024	-0.016	36.144	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	253	LEU	0	0.051	0.023	30.747	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	254	LEU	0	-0.037	0.003	35.347	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	255	LYS	1	0.915	0.946	38.102	-0.017	-0.017	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.755	-0.793	33.102	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	257	ALA	0	0.030	0.048	35.873	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	258	LYS	1	0.872	0.954	37.166	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	259	THR	0	-0.093	-0.082	38.576	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	260	GLN	0	-0.017	-0.014	34.684	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.006	0.009	39.312	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	262	ILE	0	-0.050	-0.007	36.174	0.002	0.002	0.000	0.000	0.000	0.000
264	A	263	ASN	0	-0.039	-0.041	39.534	0.002	0.002	0.000	0.000	0.000	0.000
265	A	264	PHE	0	0.033	0.023	35.502	0.002	0.002	0.000	0.000	0.000	0.000
266	A	265	ASP	-1	-0.891	-0.963	41.447	0.016	0.016	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.011	-0.006	43.007	0.003	0.003	0.000	0.000	0.000	0.000
268	A	267	ASN	0	0.038	0.004	44.153	0.004	0.004	0.000	0.000	0.000	0.000
269	A	268	ASN	0	-0.021	-0.008	43.250	0.005	0.005	0.000	0.000	0.000	0.000
270	A	269	LEU	0	0.006	0.016	38.203	0.003	0.003	0.000	0.000	0.000	0.000
271	A	270	LEU	0	-0.019	-0.022	42.090	0.004	0.004	0.000	0.000	0.000	0.000
272	A	271	SER	0	-0.080	-0.040	43.888	0.003	0.003	0.000	0.000	0.000	0.000
273	A	272	LYS	1	0.918	0.969	41.936	-0.037	-0.037	0.000	0.000	0.000	0.000
274	A	273	LEU	0	-0.032	0.005	38.779	0.005	0.005	0.000	0.000	0.000	0.000
275	A	274	PRO	0	0.065	0.036	37.062	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	275	ASN	0	0.030	-0.005	40.348	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	276	LYS	1	0.965	1.001	34.364	-0.104	-0.104	0.000	0.000	0.000	0.000
278	A	277	ALA	0	0.040	0.022	37.782	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.877	0.939	39.328	-0.054	-0.054	0.000	0.000	0.000	0.000
280	A	279	GLU	-1	-0.939	-0.973	42.998	0.057	0.057	0.000	0.000	0.000	0.000
281	A	280	ASN	0	-0.034	-0.022	37.663	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	281	LEU	0	-0.005	0.009	40.190	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	282	ASN	0	-0.041	-0.028	41.929	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	283	LYS	1	0.838	0.926	41.239	-0.062	-0.062	0.000	0.000	0.000	0.000
285	A	284	GLU	-1	-0.850	-0.903	40.266	0.034	0.034	0.000	0.000	0.000	0.000
286	A	285	ASP	-1	-0.893	-0.948	35.648	0.050	0.050	0.000	0.000	0.000	0.000

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