FMO DATABASE

FMODB ID: GY551

Calculation Name: 1VKN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VKN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X2A2

Base Structure: X-ray

Registration Date: 2023-09-27

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	340
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5477495.919433
FMO2-HF: Nuclear repulsion	5344056.833107
FMO2-HF: Total energy	-133439.086327
FMO2-MP2: Total energy	-133828.738602

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.
-21.78	-14.694	2.308	-3.407	-5.986	-0.029

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 : -0.024 / q_NPA : -0.023

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	0.032	0.017	3.103	-4.535	-1.611	1.430	-1.453	-2.900	-0.005
4	A	3	ARG	1	0.791	0.894	2.575	9.991	11.210	0.355	-0.320	-1.254	0.000
5	A	4	ALA	0	0.053	0.023	5.145	-0.089	-0.034	-0.001	-0.001	-0.052	0.000
6	A	5	GLY	0	0.028	0.011	8.600	0.514	0.514	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.034	-0.021	11.694	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.003	0.004	15.283	0.132	0.132	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.002	0.001	18.203	0.014	0.014	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.020	-0.003	18.536	0.008	0.008	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.028	0.006	20.341	0.028	0.028	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.034	-0.001	23.599	0.040	0.040	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.036	0.003	23.884	-0.018	-0.018	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.035	0.017	22.060	0.011	0.011	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.049	0.039	19.600	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.013	0.003	19.386	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.809	-0.893	20.768	-0.275	-0.275	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.015	-0.007	15.702	0.000	0.000	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.003	0.005	16.148	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.843	0.906	16.705	0.297	0.297	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.033	-0.022	16.822	0.070	0.070	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.015	0.001	10.988	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.824	0.918	12.847	0.009	0.009	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.074	-0.036	14.002	0.092	0.092	0.000	0.000	0.000	0.000
25	A	24	HIS	0	-0.002	-0.003	9.425	0.285	0.285	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.020	0.017	9.475	0.102	0.102	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.896	-0.962	5.604	-0.705	-0.705	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.010	0.001	6.376	-1.446	-1.446	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.961	0.982	4.486	-2.429	-2.270	-0.001	-0.008	-0.150	0.000
30	A	29	ILE	0	0.017	0.008	7.959	-0.772	-0.772	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.057	-0.046	5.933	0.315	0.315	0.000	0.000	0.000	0.000
32	A	31	TYR	0	0.026	0.007	9.342	0.158	0.158	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.041	0.033	12.569	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.018	0.021	16.123	0.074	0.074	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.022	0.001	19.202	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	35	ARG	1	1.007	1.006	22.905	0.293	0.293	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.061	-0.043	25.942	0.018	0.018	0.000	0.000	0.000	0.000
38	A	37	TYR	0	0.020	0.002	25.244	0.028	0.028	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.025	0.028	23.279	0.014	0.014	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.001	0.001	22.926	0.023	0.023	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.920	0.966	24.457	0.122	0.122	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.925	0.977	21.607	-0.108	-0.108	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.041	0.022	19.506	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.932	-0.971	22.223	0.094	0.094	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.918	-0.969	24.223	0.004	0.004	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.080	-0.029	25.539	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	46	PHE	0	0.014	-0.008	25.083	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.050	0.041	25.326	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.032	-0.021	25.959	0.016	0.016	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.034	-0.032	21.163	0.011	0.011	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.010	0.004	21.135	0.011	0.011	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.815	-0.861	16.286	0.025	0.025	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.000	-0.007	17.935	-0.053	-0.053	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.004	-0.034	15.362	0.007	0.007	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.049	-0.024	17.541	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.047	-0.020	18.111	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.023	-0.020	17.124	0.043	0.043	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.919	-0.972	19.450	-0.290	-0.290	0.000	0.000	0.000	0.000
59	A	58	PHE	0	-0.048	-0.044	17.014	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.786	-0.895	18.291	-0.433	-0.433	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.064	0.028	17.035	-0.092	-0.092	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.887	-0.941	15.759	-0.605	-0.605	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.811	0.907	14.213	0.270	0.270	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.041	0.032	12.289	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.001	-0.003	10.832	-0.360	-0.360	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.938	0.985	10.281	0.181	0.181	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.103	-0.070	8.008	0.082	0.082	0.000	0.000	0.000	0.000
68	A	67	CYS	0	-0.046	0.003	7.102	-0.080	-0.080	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.747	-0.863	2.506	-22.659	-19.930	0.525	-1.625	-1.630	-0.024
70	A	69	VAL	0	-0.011	-0.005	5.950	0.820	0.820	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.027	-0.009	8.944	0.153	0.153	0.000	0.000	0.000	0.000
72	A	71	PHE	0	0.010	0.006	11.399	0.112	0.112	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.027	-0.018	15.116	0.063	0.063	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.002	-0.003	18.463	0.030	0.030	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.014	-0.007	21.286	0.054	0.054	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.043	-0.026	24.218	0.006	0.006	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.002	-0.006	26.825	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.008	-0.003	27.169	0.032	0.032	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.008	-0.001	25.066	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.008	-0.009	20.051	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.037	-0.045	21.488	-0.055	-0.055	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.864	-0.938	23.173	-0.484	-0.484	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.016	-0.004	18.037	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.017	0.000	17.420	-0.050	-0.050	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.897	0.957	18.552	0.478	0.478	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.934	-0.962	19.873	-0.581	-0.581	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.053	-0.015	14.348	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.914	0.942	14.449	0.831	0.831	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.009	0.004	11.175	-0.080	-0.080	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.007	0.019	9.314	-0.470	-0.470	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.860	0.941	9.010	3.515	3.515	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.002	0.002	11.503	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	92	ILE	0	0.003	0.011	12.703	0.078	0.078	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.782	-0.905	15.892	-0.708	-0.708	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.032	-0.025	18.096	0.047	0.047	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.053	-0.012	21.370	0.078	0.078	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.002	-0.028	24.151	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.783	-0.886	23.629	-0.544	-0.544	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.079	0.034	20.892	0.004	0.004	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.772	0.895	23.918	0.526	0.526	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.003	-0.008	25.791	0.009	0.009	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.781	-0.873	28.062	-0.545	-0.545	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.836	-0.911	29.467	-0.356	-0.356	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.012	0.000	30.071	0.005	0.005	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.022	0.004	31.636	0.011	0.011	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.031	0.021	33.900	0.016	0.016	0.000	0.000	0.000	0.000
107	A	106	TYR	0	-0.016	-0.006	28.428	0.019	0.019	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.932	0.968	32.550	0.312	0.312	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.967	-0.970	34.819	-0.249	-0.249	0.000	0.000	0.000	0.000
110	A	109	TRP	0	0.013	-0.008	34.871	0.017	0.017	0.000	0.000	0.000	0.000
111	A	110	TYR	0	-0.104	-0.077	30.877	0.004	0.004	0.000	0.000	0.000	0.000
112	A	111	GLY	0	-0.018	0.016	34.087	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.821	0.914	28.125	0.446	0.446	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.948	-0.976	32.893	-0.337	-0.337	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.011	0.003	27.276	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.046	0.021	29.278	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	116	GLY	0	0.037	0.015	27.945	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	117	TYR	0	-0.018	-0.029	25.735	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.901	-0.953	26.066	-0.482	-0.482	0.000	0.000	0.000	0.000
120	A	119	ASN	0	-0.057	-0.033	24.552	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.050	-0.003	20.607	-0.070	-0.070	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.911	0.955	17.969	1.081	1.081	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.787	0.889	19.434	0.532	0.532	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.020	0.018	19.277	0.048	0.048	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.022	-0.036	21.508	-0.038	-0.038	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.040	-0.003	20.614	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.016	0.007	21.291	0.004	0.004	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.002	0.004	19.624	0.026	0.026	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.773	-0.888	21.668	-0.563	-0.563	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.031	-0.007	24.897	0.041	0.041	0.000	0.000	0.000	0.000
131	A	130	HIS	1	0.798	0.877	22.997	0.598	0.598	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.805	0.859	19.188	0.577	0.577	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.918	-0.966	18.889	-0.853	-0.853	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.935	-0.968	19.800	-0.715	-0.715	0.000	0.000	0.000	0.000
135	A	134	ILE	0	-0.057	-0.029	16.060	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.921	0.975	14.809	0.835	0.835	0.000	0.000	0.000	0.000
137	A	136	ASN	0	-0.030	-0.005	14.174	-0.249	-0.249	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.009	0.013	16.274	0.040	0.040	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.006	-0.013	12.172	-0.330	-0.330	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.010	0.007	14.588	-0.141	-0.141	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.008	0.010	16.453	0.097	0.097	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.013	0.006	18.395	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	142	ASN	0	-0.045	-0.034	19.774	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	143	PRO	0	0.002	0.025	21.490	0.046	0.046	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.013	-0.001	24.939	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	CYS	0	-0.020	-0.005	27.713	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	TYR	0	0.001	-0.026	28.909	0.012	0.012	0.000	0.000	0.000	0.000
148	A	147	PRO	0	0.029	0.023	29.444	0.015	0.015	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.034	0.032	26.260	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	149	SER	0	-0.026	0.007	28.885	0.018	0.018	0.000	0.000	0.000	0.000
151	A	150	VAL	0	0.058	0.026	31.846	0.016	0.016	0.000	0.000	0.000	0.000
152	A	151	ILE	0	0.006	0.004	29.706	0.014	0.014	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.013	0.007	27.118	0.008	0.008	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.010	0.012	31.363	0.015	0.015	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.046	0.032	34.843	0.018	0.018	0.000	0.000	0.000	0.000
156	A	155	ALA	0	0.004	0.027	31.982	0.008	0.008	0.000	0.000	0.000	0.000
157	A	156	PRO	0	-0.002	0.004	33.666	0.003	0.003	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.045	0.015	35.630	0.009	0.009	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.045	-0.018	36.430	0.009	0.009	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.940	0.981	32.497	0.311	0.311	0.000	0.000	0.000	0.000
161	A	160	HIS	0	-0.035	-0.027	36.333	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	161	ASN	0	-0.026	-0.008	39.511	0.007	0.007	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.036	0.025	40.521	0.010	0.010	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.042	-0.017	41.927	0.008	0.008	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.876	-0.933	44.510	-0.181	-0.181	0.000	0.000	0.000	0.000
166	A	165	PRO	0	-0.036	-0.038	41.481	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.937	-0.951	43.168	-0.184	-0.184	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.026	-0.024	45.126	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.020	0.010	40.206	0.003	0.003	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.015	0.002	43.343	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	170	VAL	0	-0.012	-0.014	38.054	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.842	-0.921	41.470	-0.171	-0.171	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.020	0.002	37.363	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.817	0.906	38.499	0.183	0.183	0.000	0.000	0.000	0.000
175	A	174	SER	0	0.019	-0.009	34.355	-0.016	-0.016	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.012	0.021	35.179	0.012	0.012	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.057	0.014	34.945	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	177	SER	0	-0.035	-0.035	30.120	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.008	0.003	30.737	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.041	-0.013	32.012	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	180	GLY	0	-0.013	-0.006	30.007	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.771	0.844	27.482	0.298	0.298	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.903	0.965	31.148	0.255	0.255	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.747	-0.845	33.261	-0.223	-0.223	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.929	0.964	36.618	0.187	0.187	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.083	0.015	40.181	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.857	-0.917	42.146	-0.146	-0.146	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.067	-0.058	37.725	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.015	0.035	39.217	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	PHE	0	0.024	0.003	40.365	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	SER	0	-0.016	-0.035	42.123	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	GLU	-1	-0.957	-0.950	44.245	-0.109	-0.109	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.058	-0.022	40.375	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	193	ASN	0	-0.021	-0.020	43.552	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.941	-0.970	44.490	-0.086	-0.086	0.000	0.000	0.000	0.000
196	A	195	SER	0	0.016	0.022	45.617	0.002	0.002	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.023	-0.013	43.700	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.931	0.971	41.162	0.164	0.164	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.015	0.003	43.568	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.018	-0.002	36.174	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.024	-0.022	38.290	0.002	0.002	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.042	0.014	41.694	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	202	ALA	0	0.019	0.026	43.317	0.002	0.002	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.887	0.965	40.910	0.230	0.230	0.000	0.000	0.000	0.000
205	A	204	HIS	0	0.044	0.011	33.951	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.965	0.976	32.092	0.335	0.335	0.000	0.000	0.000	0.000
207	A	206	HIS	0	0.006	-0.016	30.329	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	207	VAL	0	0.041	0.042	33.940	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.044	0.026	34.758	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.751	-0.851	28.412	-0.483	-0.483	0.000	0.000	0.000	0.000
211	A	210	MET	0	-0.018	-0.010	32.199	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.805	-0.912	33.886	-0.267	-0.267	0.000	0.000	0.000	0.000
213	A	212	GLN	0	-0.055	-0.011	28.641	0.017	0.017	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.750	-0.875	28.775	-0.507	-0.507	0.000	0.000	0.000	0.000
215	A	214	LEU	0	0.002	0.002	32.112	0.005	0.005	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.016	0.003	35.344	0.012	0.012	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.781	0.892	28.372	0.505	0.505	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.057	-0.012	32.068	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.002	0.004	34.581	0.015	0.015	0.000	0.000	0.000	0.000
220	A	219	GLY	0	-0.006	0.000	37.605	0.013	0.013	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.876	0.946	39.004	0.244	0.244	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.895	0.949	39.409	0.251	0.251	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.028	0.021	39.045	0.008	0.008	0.000	0.000	0.000	0.000
224	A	223	ASN	0	-0.037	-0.008	40.610	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	224	VAL	0	-0.013	-0.016	38.335	0.007	0.007	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.006	0.010	41.674	0.002	0.002	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.000	-0.013	36.468	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	THR	0	0.005	-0.013	41.596	0.006	0.006	0.000	0.000	0.000	0.000
229	A	228	PRO	0	-0.025	0.022	38.312	0.002	0.002	0.000	0.000	0.000	0.000
230	A	229	HIS	1	0.874	0.924	40.112	0.185	0.185	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.062	-0.025	37.676	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	231	VAL	0	0.059	0.023	39.086	0.011	0.011	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.023	0.033	39.466	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	233	MET	0	-0.017	-0.010	36.197	0.013	0.013	0.000	0.000	0.000	0.000
235	A	234	THR	0	0.001	0.008	32.189	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	235	ARG	1	0.789	0.897	26.511	0.233	0.233	0.000	0.000	0.000	0.000
237	A	236	GLY	0	0.002	0.014	32.025	0.018	0.018	0.000	0.000	0.000	0.000
238	A	237	ILE	0	0.001	-0.012	31.231	0.002	0.002	0.000	0.000	0.000	0.000
239	A	238	LEU	0	0.020	0.001	34.329	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.032	-0.033	35.084	0.007	0.007	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.022	-0.012	37.891	0.003	0.003	0.000	0.000	0.000	0.000
242	A	241	ILE	0	-0.013	-0.011	37.207	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	TYR	0	0.003	0.013	41.733	0.006	0.006	0.000	0.000	0.000	0.000
244	A	243	VAL	0	0.022	0.012	42.803	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.906	0.948	45.621	0.142	0.142	0.000	0.000	0.000	0.000
246	A	245	THR	0	0.003	-0.026	46.278	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	246	ASP	-1	-0.898	-0.940	48.259	-0.144	-0.144	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.918	0.972	45.782	0.159	0.159	0.000	0.000	0.000	0.000
249	A	248	SER	0	0.047	0.027	48.574	0.000	0.000	0.000	0.000	0.000	0.000
250	A	249	LEU	0	0.028	-0.006	44.852	-0.008	-0.008	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.874	-0.954	44.685	-0.124	-0.124	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.894	-0.929	43.964	-0.160	-0.160	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.027	-0.028	41.371	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	253	HIS	0	-0.023	-0.056	39.499	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	254	GLU	-1	-0.951	-0.968	39.078	-0.148	-0.148	0.000	0.000	0.000	0.000
256	A	255	ALA	0	0.020	0.015	38.266	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	256	TYR	0	-0.080	-0.083	35.853	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	257	LEU	0	-0.046	-0.021	34.323	-0.016	-0.016	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.835	-0.907	33.524	-0.238	-0.238	0.000	0.000	0.000	0.000
260	A	259	PHE	0	-0.064	-0.040	30.150	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	260	TYR	0	-0.035	-0.057	29.042	-0.037	-0.037	0.000	0.000	0.000	0.000
262	A	261	LYS	1	0.837	0.939	29.186	0.224	0.224	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.034	-0.024	25.387	0.027	0.027	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.776	-0.869	24.427	-0.539	-0.539	0.000	0.000	0.000	0.000
265	A	264	PRO	0	-0.007	0.011	20.933	0.034	0.034	0.000	0.000	0.000	0.000
266	A	265	PHE	0	-0.021	-0.028	19.227	0.028	0.028	0.000	0.000	0.000	0.000
267	A	266	VAL	0	-0.008	0.005	25.034	0.014	0.014	0.000	0.000	0.000	0.000
268	A	267	HIS	1	0.837	0.901	26.889	0.263	0.263	0.000	0.000	0.000	0.000
269	A	268	VAL	0	0.049	0.027	31.318	0.001	0.001	0.000	0.000	0.000	0.000
270	A	269	LEU	0	-0.047	-0.019	34.769	0.012	0.012	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.033	0.020	37.346	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	271	MET	0	0.064	0.031	40.479	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	272	GLY	0	-0.012	0.005	43.437	0.008	0.008	0.000	0.000	0.000	0.000
274	A	273	ILE	0	-0.041	-0.001	40.016	0.006	0.006	0.000	0.000	0.000	0.000
275	A	274	TYR	0	0.012	0.003	41.124	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	275	PRO	0	-0.016	0.002	36.684	0.007	0.007	0.000	0.000	0.000	0.000
277	A	276	SER	0	0.013	0.016	37.757	0.006	0.006	0.000	0.000	0.000	0.000
278	A	277	THR	0	0.024	-0.009	35.018	0.000	0.000	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.898	0.950	33.856	0.089	0.089	0.000	0.000	0.000	0.000
280	A	279	TRP	0	0.056	0.018	33.361	0.002	0.002	0.000	0.000	0.000	0.000
281	A	280	CYS	0	0.015	0.033	29.765	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	281	TYR	0	-0.045	-0.009	28.641	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.022	0.008	26.606	0.020	0.020	0.000	0.000	0.000	0.000
284	A	283	SER	0	-0.007	-0.008	24.153	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	284	ASN	0	0.044	-0.004	21.238	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	285	HIS	0	0.020	0.043	23.429	-0.025	-0.025	0.000	0.000	0.000	0.000
287	A	286	VAL	0	-0.005	0.003	26.693	0.006	0.006	0.000	0.000	0.000	0.000
288	A	287	PHE	0	-0.024	-0.021	29.815	0.010	0.010	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.015	-0.002	32.527	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	289	GLY	0	0.020	0.024	35.788	0.010	0.010	0.000	0.000	0.000	0.000
291	A	290	MET	0	-0.028	-0.012	39.419	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	291	GLN	0	-0.020	-0.015	42.478	0.009	0.009	0.000	0.000	0.000	0.000
293	A	292	MET	0	0.055	0.030	46.285	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.858	-0.915	49.006	-0.105	-0.105	0.000	0.000	0.000	0.000
295	A	294	GLU	-1	-0.873	-0.959	52.005	-0.112	-0.112	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.896	0.961	54.426	0.098	0.098	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.088	-0.063	53.774	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	297	ASN	0	0.038	0.039	52.133	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	298	THR	0	-0.030	-0.009	48.373	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	299	LEU	0	0.042	0.018	42.344	0.005	0.005	0.000	0.000	0.000	0.000
301	A	300	ILE	0	-0.029	-0.026	44.136	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	301	LEU	0	0.023	0.019	38.855	0.003	0.003	0.000	0.000	0.000	0.000
303	A	302	MET	0	-0.056	-0.023	39.560	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	SER	0	-0.010	-0.019	33.821	0.003	0.003	0.000	0.000	0.000	0.000
305	A	304	ALA	0	-0.010	-0.005	34.259	0.004	0.004	0.000	0.000	0.000	0.000
306	A	305	ILE	0	0.051	0.007	28.202	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	306	ASP	-1	-0.736	-0.853	27.473	-0.265	-0.265	0.000	0.000	0.000	0.000
308	A	307	ASN	0	0.025	-0.012	27.418	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.003	-0.007	25.442	-0.029	-0.029	0.000	0.000	0.000	0.000
310	A	309	VAL	0	-0.006	0.004	22.180	-0.045	-0.045	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.835	0.916	22.645	0.526	0.526	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.078	-0.038	24.520	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	312	ALA	0	-0.004	-0.016	23.220	0.000	0.000	0.000	0.000	0.000	0.000
314	A	313	SER	0	0.007	-0.009	19.212	-0.062	-0.062	0.000	0.000	0.000	0.000
315	A	314	GLY	0	0.025	0.015	18.283	-0.081	-0.081	0.000	0.000	0.000	0.000
316	A	315	GLN	0	0.057	0.031	18.659	-0.065	-0.065	0.000	0.000	0.000	0.000
317	A	316	ALA	0	-0.003	0.008	16.878	-0.082	-0.082	0.000	0.000	0.000	0.000
318	A	317	VAL	0	0.031	0.005	13.731	-0.191	-0.191	0.000	0.000	0.000	0.000
319	A	318	GLN	0	-0.013	0.006	14.142	-0.135	-0.135	0.000	0.000	0.000	0.000
320	A	319	ASN	0	-0.017	-0.026	15.409	-0.077	-0.077	0.000	0.000	0.000	0.000
321	A	320	MET	0	0.009	0.010	9.726	-0.231	-0.231	0.000	0.000	0.000	0.000
322	A	321	ASN	0	-0.010	-0.003	10.889	-0.573	-0.573	0.000	0.000	0.000	0.000
323	A	322	ILE	0	-0.019	0.006	11.394	-0.167	-0.167	0.000	0.000	0.000	0.000
324	A	323	MET	0	-0.035	-0.011	11.685	-0.047	-0.047	0.000	0.000	0.000	0.000
325	A	324	PHE	0	-0.057	-0.041	5.421	-0.458	-0.458	0.000	0.000	0.000	0.000
326	A	325	GLY	0	-0.020	0.011	8.017	-0.302	-0.302	0.000	0.000	0.000	0.000
327	A	326	LEU	0	-0.018	-0.007	6.736	0.156	0.156	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.873	-0.932	10.529	-0.513	-0.513	0.000	0.000	0.000	0.000
329	A	328	GLU	-1	-0.769	-0.879	13.219	-0.858	-0.858	0.000	0.000	0.000	0.000
330	A	329	THR	0	-0.056	-0.040	15.703	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	330	LYS	1	0.967	0.999	9.354	0.391	0.391	0.000	0.000	0.000	0.000
332	A	331	GLY	0	0.004	0.001	13.307	-0.113	-0.113	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.096	-0.047	14.567	0.031	0.031	0.000	0.000	0.000	0.000
334	A	333	GLU	-1	-0.874	-0.935	15.337	-0.239	-0.239	0.000	0.000	0.000	0.000
335	A	334	PHE	0	-0.064	-0.014	18.875	0.052	0.052	0.000	0.000	0.000	0.000
336	A	335	THR	0	0.001	-0.010	21.787	-0.030	-0.030	0.000	0.000	0.000	0.000
337	A	336	PRO	0	-0.049	-0.030	25.481	0.007	0.007	0.000	0.000	0.000	0.000
338	A	337	ILE	0	-0.030	0.002	26.757	0.023	0.023	0.000	0.000	0.000	0.000
339	A	338	TYR	0	0.036	-0.010	29.923	-0.017	-0.017	0.000	0.000	0.000	0.000
340	A	339	PRO	0	0.013	0.032	33.618	0.010	0.010	0.000	0.000	0.000	0.000

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