FMO DATABASE

FMODB ID: 6Y6KZ

Calculation Name: 1V43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1V43

Chain ID: A

ChEMBL ID:

UniProt ID: O57758

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	367
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5757143.322294
FMO2-HF: Nuclear repulsion	5611635.410024
FMO2-HF: Total energy	-145507.91227
FMO2-MP2: Total energy	-145930.269853

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:7:VAL)

Summations of interaction energy for fragment #1(A:7:VAL)

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.
-13.763	-10.685	10.494	-6.264	-7.309	-0.065

Interaction energy analysis for fragmet #1(A:7:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.012

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	9	LYS	1	0.844	0.926	2.448	0.939	3.781	1.540	-2.007	-2.375	-0.012
4	A	10	MET	0	-0.005	0.006	5.085	0.303	0.360	-0.001	-0.005	-0.051	0.000
5	A	11	VAL	0	-0.013	-0.006	8.197	0.126	0.126	0.000	0.000	0.000	0.000
6	A	12	GLU	-1	-0.822	-0.886	11.097	-0.371	-0.371	0.000	0.000	0.000	0.000
7	A	13	VAL	0	-0.030	-0.016	14.780	-0.044	-0.044	0.000	0.000	0.000	0.000
8	A	14	LYS	1	0.816	0.914	17.380	0.440	0.440	0.000	0.000	0.000	0.000
9	A	15	LEU	0	-0.014	-0.013	20.874	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	16	GLU	-1	-0.776	-0.882	23.989	-0.219	-0.219	0.000	0.000	0.000	0.000
11	A	17	ASN	0	-0.026	-0.043	27.236	0.008	0.008	0.000	0.000	0.000	0.000
12	A	18	LEU	0	0.042	0.028	25.158	0.010	0.010	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.053	-0.025	29.631	0.013	0.013	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.786	0.883	31.177	0.200	0.200	0.000	0.000	0.000	0.000
15	A	21	ARG	1	0.865	0.907	33.570	0.151	0.151	0.000	0.000	0.000	0.000
16	A	22	PHE	0	-0.007	0.001	32.431	0.001	0.001	0.000	0.000	0.000	0.000
17	A	23	GLY	0	0.017	0.018	38.102	0.007	0.007	0.000	0.000	0.000	0.000
18	A	24	ASN	0	-0.004	-0.017	41.395	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	25	PHE	0	0.027	0.017	36.827	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.009	-0.013	36.705	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.015	0.005	34.318	0.000	0.000	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.016	-0.015	29.607	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	29	ASN	0	-0.026	-0.022	32.972	0.003	0.003	0.000	0.000	0.000	0.000
24	A	30	LYS	1	0.868	0.928	32.795	0.150	0.150	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.012	0.023	26.417	0.002	0.002	0.000	0.000	0.000	0.000
26	A	32	ASN	0	-0.021	-0.007	27.620	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	33	LEU	0	-0.001	-0.011	22.399	0.010	0.010	0.000	0.000	0.000	0.000
28	A	34	THR	0	0.028	0.034	19.841	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	35	ILE	0	-0.038	-0.017	16.954	0.028	0.028	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.991	0.980	16.261	0.239	0.239	0.000	0.000	0.000	0.000
31	A	37	ASP	-1	-0.868	-0.936	11.223	-0.571	-0.571	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.058	0.014	10.830	0.051	0.051	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.827	-0.855	11.519	-0.281	-0.281	0.000	0.000	0.000	0.000
34	A	40	PHE	0	0.003	-0.009	15.073	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	41	LEU	0	0.006	0.002	17.162	0.057	0.057	0.000	0.000	0.000	0.000
36	A	42	VAL	0	0.000	-0.005	20.078	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	43	LEU	0	-0.025	-0.009	22.987	0.021	0.021	0.000	0.000	0.000	0.000
38	A	44	LEU	0	0.037	0.020	25.407	0.002	0.002	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.033	0.004	28.622	0.005	0.005	0.000	0.000	0.000	0.000
40	A	46	PRO	0	0.061	0.039	32.177	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.029	-0.006	33.700	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	48	GLY	0	0.003	0.002	34.479	0.006	0.006	0.000	0.000	0.000	0.000
43	A	49	CYS	0	-0.099	-0.007	32.118	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.133	0.065	31.749	0.002	0.002	0.000	0.000	0.000	0.000
45	A	51	LYS	1	0.829	0.917	27.544	0.183	0.183	0.000	0.000	0.000	0.000
46	A	52	THR	0	0.011	-0.015	26.736	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	53	THR	0	-0.029	-0.020	26.798	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	54	THR	0	0.038	0.013	24.513	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	55	LEU	0	0.017	0.013	20.357	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	56	ARG	1	0.832	0.905	22.496	0.221	0.221	0.000	0.000	0.000	0.000
51	A	57	MET	0	-0.020	0.004	23.990	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	58	ILE	0	0.005	0.004	19.116	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	59	ALA	0	-0.023	-0.017	19.221	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.059	0.023	20.106	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	61	LEU	0	-0.088	-0.041	21.908	0.019	0.019	0.000	0.000	0.000	0.000
56	A	62	GLU	-1	-0.845	-0.921	24.620	-0.186	-0.186	0.000	0.000	0.000	0.000
57	A	63	GLU	-1	-0.762	-0.870	25.315	-0.319	-0.319	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.020	-0.005	26.753	0.019	0.019	0.000	0.000	0.000	0.000
59	A	65	THR	0	-0.036	-0.018	29.881	0.007	0.007	0.000	0.000	0.000	0.000
60	A	66	GLU	-1	-0.764	-0.862	32.259	-0.139	-0.139	0.000	0.000	0.000	0.000
61	A	67	GLY	0	0.006	0.012	29.714	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	68	ARG	1	0.835	0.910	24.571	0.244	0.244	0.000	0.000	0.000	0.000
63	A	69	ILE	0	-0.012	-0.006	20.342	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	70	TYR	0	-0.015	-0.009	19.428	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	71	PHE	0	-0.043	-0.022	14.169	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	72	GLY	0	0.041	0.010	14.661	-0.027	-0.027	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.860	-0.924	15.348	-0.328	-0.328	0.000	0.000	0.000	0.000
68	A	74	ARG	1	0.844	0.930	13.966	0.749	0.749	0.000	0.000	0.000	0.000
69	A	75	ASP	-1	-0.772	-0.858	18.122	-0.341	-0.341	0.000	0.000	0.000	0.000
70	A	76	VAL	0	-0.040	-0.042	16.675	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	77	THR	0	-0.046	-0.046	20.022	0.000	0.000	0.000	0.000	0.000	0.000
72	A	78	TYR	0	0.006	0.013	23.454	0.013	0.013	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.027	0.011	17.798	0.012	0.012	0.000	0.000	0.000	0.000
74	A	80	PRO	0	0.041	0.017	20.531	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	81	PRO	0	0.061	0.033	19.028	-0.046	-0.046	0.000	0.000	0.000	0.000
76	A	82	LYS	1	0.746	0.850	16.357	0.304	0.304	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.775	-0.866	14.888	-0.497	-0.497	0.000	0.000	0.000	0.000
78	A	84	ARG	1	0.814	0.910	14.900	0.380	0.380	0.000	0.000	0.000	0.000
79	A	85	ASN	0	-0.078	-0.033	9.466	0.095	0.095	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.033	0.030	11.548	-0.158	-0.158	0.000	0.000	0.000	0.000
81	A	87	SER	0	-0.055	-0.054	12.049	0.013	0.013	0.000	0.000	0.000	0.000
82	A	88	MET	0	0.008	0.012	14.179	0.002	0.002	0.000	0.000	0.000	0.000
83	A	89	VAL	0	-0.011	-0.006	16.593	0.035	0.035	0.000	0.000	0.000	0.000
84	A	90	PHE	0	0.007	-0.012	19.122	0.018	0.018	0.000	0.000	0.000	0.000
85	A	91	GLN	0	0.011	-0.007	22.909	0.021	0.021	0.000	0.000	0.000	0.000
86	A	92	SER	0	-0.013	0.000	26.221	0.008	0.008	0.000	0.000	0.000	0.000
87	A	93	TYR	0	0.001	0.022	28.723	0.002	0.002	0.000	0.000	0.000	0.000
88	A	94	ALA	0	0.002	0.001	27.138	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.016	0.027	27.824	0.010	0.010	0.000	0.000	0.000	0.000
90	A	96	TRP	0	-0.006	-0.015	24.960	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	97	PRO	0	0.024	0.012	23.856	0.013	0.013	0.000	0.000	0.000	0.000
92	A	98	HIS	0	0.024	-0.010	26.159	0.001	0.001	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.037	0.001	21.579	0.003	0.003	0.000	0.000	0.000	0.000
94	A	100	THR	0	0.033	0.010	21.765	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	101	VAL	0	0.000	-0.008	18.836	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	102	TYR	0	0.009	-0.026	16.346	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	103	GLU	-1	-0.781	-0.893	16.998	-0.099	-0.099	0.000	0.000	0.000	0.000
98	A	104	ASN	0	-0.053	-0.028	18.425	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	105	ILE	0	0.017	0.004	12.796	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.044	0.021	13.528	-0.069	-0.069	0.000	0.000	0.000	0.000
101	A	107	PHE	0	-0.043	-0.016	15.020	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	108	PRO	0	-0.033	-0.013	12.761	0.009	0.009	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.010	0.004	9.297	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	110	LYS	1	0.835	0.898	13.161	0.110	0.110	0.000	0.000	0.000	0.000
105	A	111	ILE	0	0.062	0.039	15.926	0.024	0.024	0.000	0.000	0.000	0.000
106	A	112	LYS	1	0.922	0.980	10.240	0.966	0.966	0.000	0.000	0.000	0.000
107	A	113	LYS	1	0.873	0.928	15.183	0.239	0.239	0.000	0.000	0.000	0.000
108	A	114	PHE	0	0.026	0.002	7.721	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.049	0.027	11.545	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	116	LYS	1	0.978	0.980	13.154	-0.099	-0.099	0.000	0.000	0.000	0.000
111	A	117	ASP	-1	-0.842	-0.915	13.830	0.291	0.291	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.773	-0.872	6.263	1.276	1.276	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.034	-0.024	9.454	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	120	ASP	-1	-0.789	-0.840	11.515	0.247	0.247	0.000	0.000	0.000	0.000
115	A	121	LYS	1	0.881	0.929	5.190	-2.655	-2.655	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.758	0.856	3.488	2.320	2.517	-0.001	-0.058	-0.139	0.000
117	A	123	VAL	0	-0.002	-0.004	8.498	-0.157	-0.157	0.000	0.000	0.000	0.000
118	A	124	ARG	1	0.850	0.896	12.037	-0.346	-0.346	0.000	0.000	0.000	0.000
119	A	125	TRP	0	0.006	0.010	4.309	-0.440	-0.217	-0.001	-0.017	-0.205	0.000
120	A	126	ALA	0	0.012	-0.006	9.496	-0.080	-0.080	0.000	0.000	0.000	0.000
121	A	127	ALA	0	-0.024	-0.021	10.597	-0.022	-0.022	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.749	-0.863	11.437	0.140	0.140	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.029	-0.006	7.342	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.052	-0.016	12.002	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	131	GLN	0	-0.039	-0.005	15.285	0.028	0.028	0.000	0.000	0.000	0.000
126	A	132	ILE	0	-0.038	-0.012	16.086	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	133	GLU	-1	-0.812	-0.923	15.871	0.075	0.075	0.000	0.000	0.000	0.000
128	A	134	GLU	-1	-0.872	-0.926	18.275	0.083	0.083	0.000	0.000	0.000	0.000
129	A	135	LEU	0	-0.070	-0.048	20.973	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	136	LEU	0	-0.002	0.007	16.220	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	137	ASN	0	0.006	0.003	20.375	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	138	ARG	1	0.889	0.963	23.621	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	139	TYR	0	0.045	0.023	24.411	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	140	PRO	0	-0.014	-0.009	24.090	0.002	0.002	0.000	0.000	0.000	0.000
135	A	141	ALA	0	0.008	0.000	26.446	0.000	0.000	0.000	0.000	0.000	0.000
136	A	142	GLN	0	0.028	0.022	28.763	0.002	0.002	0.000	0.000	0.000	0.000
137	A	143	LEU	0	-0.038	-0.003	23.258	0.007	0.007	0.000	0.000	0.000	0.000
138	A	144	SER	0	0.004	-0.011	27.367	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	145	GLY	0	-0.032	-0.002	27.923	0.002	0.002	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.033	0.005	24.309	0.008	0.008	0.000	0.000	0.000	0.000
141	A	147	GLN	0	0.042	0.031	22.679	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	148	ARG	1	0.887	0.929	20.711	0.178	0.178	0.000	0.000	0.000	0.000
143	A	149	GLN	0	0.029	0.013	21.229	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.881	0.915	18.334	0.068	0.068	0.000	0.000	0.000	0.000
145	A	151	VAL	0	0.021	0.011	17.126	-0.035	-0.035	0.000	0.000	0.000	0.000
146	A	152	ALA	0	-0.069	-0.037	17.307	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	153	VAL	0	0.043	0.020	14.340	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	154	ALA	0	0.043	0.023	12.927	-0.106	-0.106	0.000	0.000	0.000	0.000
149	A	155	ARG	1	0.887	0.939	12.203	0.223	0.223	0.000	0.000	0.000	0.000
150	A	156	ALA	0	0.006	0.018	13.323	-0.045	-0.045	0.000	0.000	0.000	0.000
151	A	157	ILE	0	0.040	0.034	8.671	-0.171	-0.171	0.000	0.000	0.000	0.000
152	A	158	VAL	0	0.015	0.022	7.734	-0.504	-0.504	0.000	0.000	0.000	0.000
153	A	159	VAL	0	-0.072	-0.046	7.433	-0.091	-0.091	0.000	0.000	0.000	0.000
154	A	160	GLU	-1	-0.858	-0.907	2.206	-12.946	-13.187	8.957	-4.177	-4.539	-0.053
155	A	161	PRO	0	-0.072	-0.012	5.815	-0.229	-0.229	0.000	0.000	0.000	0.000
156	A	162	ASP	-1	-0.785	-0.892	8.218	-2.656	-2.656	0.000	0.000	0.000	0.000
157	A	163	VAL	0	-0.011	-0.008	9.775	0.175	0.175	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.030	-0.001	11.907	0.021	0.021	0.000	0.000	0.000	0.000
159	A	165	LEU	0	0.004	0.002	13.852	0.108	0.108	0.000	0.000	0.000	0.000
160	A	166	MET	0	-0.005	-0.010	15.874	0.029	0.029	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.843	-0.917	20.103	-0.248	-0.248	0.000	0.000	0.000	0.000
162	A	168	GLU	-1	-0.710	-0.827	23.940	-0.197	-0.197	0.000	0.000	0.000	0.000
163	A	169	PRO	0	-0.016	-0.001	21.290	0.016	0.016	0.000	0.000	0.000	0.000
164	A	170	LEU	0	-0.010	-0.008	22.161	0.009	0.009	0.000	0.000	0.000	0.000
165	A	171	SER	0	-0.064	-0.034	25.993	0.023	0.023	0.000	0.000	0.000	0.000
166	A	172	ASN	0	-0.034	-0.024	28.893	0.008	0.008	0.000	0.000	0.000	0.000
167	A	173	LEU	0	-0.005	0.017	25.165	0.005	0.005	0.000	0.000	0.000	0.000
168	A	174	ASP	-1	-0.800	-0.899	29.901	-0.095	-0.095	0.000	0.000	0.000	0.000
169	A	175	ALA	0	0.057	0.012	30.857	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	176	LYS	1	0.964	0.991	30.884	0.056	0.056	0.000	0.000	0.000	0.000
171	A	177	LEU	0	-0.011	-0.009	26.128	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	178	ARG	1	0.815	0.870	26.440	0.170	0.170	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.037	0.010	26.004	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	180	ALA	0	-0.020	-0.011	25.264	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	181	MET	0	-0.028	-0.017	19.807	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	182	ARG	1	0.826	0.889	21.171	0.139	0.139	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.040	0.022	20.769	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	184	GLU	-1	-0.873	-0.922	17.809	-0.142	-0.142	0.000	0.000	0.000	0.000
179	A	185	ILE	0	-0.002	-0.009	16.659	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	186	LYS	1	0.799	0.900	15.769	0.241	0.241	0.000	0.000	0.000	0.000
181	A	187	LYS	1	0.905	0.944	15.477	0.101	0.101	0.000	0.000	0.000	0.000
182	A	188	LEU	0	-0.014	0.000	10.894	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	189	GLN	0	-0.016	-0.026	11.122	0.019	0.019	0.000	0.000	0.000	0.000
184	A	190	GLN	0	0.002	-0.006	11.167	-0.055	-0.055	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.787	0.884	9.191	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	192	LEU	0	-0.032	-0.021	5.923	0.052	0.052	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.833	0.920	6.636	0.259	0.259	0.000	0.000	0.000	0.000
188	A	194	VAL	0	0.051	0.041	8.274	-0.108	-0.108	0.000	0.000	0.000	0.000
189	A	195	THR	0	0.002	-0.017	9.108	0.213	0.213	0.000	0.000	0.000	0.000
190	A	196	THR	0	-0.045	-0.014	12.212	-0.073	-0.073	0.000	0.000	0.000	0.000
191	A	197	ILE	0	-0.005	0.008	15.042	0.078	0.078	0.000	0.000	0.000	0.000
192	A	198	TYR	0	-0.014	-0.051	18.610	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	199	VAL	0	-0.001	-0.005	21.215	0.031	0.031	0.000	0.000	0.000	0.000
194	A	200	THR	0	-0.018	-0.041	24.860	0.006	0.006	0.000	0.000	0.000	0.000
195	A	201	HIS	0	-0.039	-0.034	27.620	0.002	0.002	0.000	0.000	0.000	0.000
196	A	202	ASP	-1	-0.823	-0.891	29.384	-0.139	-0.139	0.000	0.000	0.000	0.000
197	A	203	GLN	0	0.097	0.035	29.291	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	204	VAL	0	0.028	0.020	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	205	GLU	-1	-0.748	-0.800	25.161	-0.215	-0.215	0.000	0.000	0.000	0.000
200	A	206	ALA	0	0.002	-0.014	25.430	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	207	MET	0	-0.028	-0.001	25.299	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	208	THR	0	-0.080	-0.042	24.181	0.009	0.009	0.000	0.000	0.000	0.000
203	A	209	MET	0	-0.047	-0.007	19.926	0.003	0.003	0.000	0.000	0.000	0.000
204	A	210	GLY	0	0.019	0.023	20.348	-0.031	-0.031	0.000	0.000	0.000	0.000
205	A	211	ASP	-1	-0.837	-0.903	16.800	-0.317	-0.317	0.000	0.000	0.000	0.000
206	A	212	ARG	1	0.714	0.811	20.277	0.323	0.323	0.000	0.000	0.000	0.000
207	A	213	ILE	0	0.003	0.011	22.659	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	214	ALA	0	0.014	-0.001	25.300	0.010	0.010	0.000	0.000	0.000	0.000
209	A	215	VAL	0	0.016	0.015	26.896	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	216	MET	0	-0.006	-0.008	28.807	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	217	ASN	0	0.010	-0.002	31.824	0.007	0.007	0.000	0.000	0.000	0.000
212	A	218	ARG	1	0.932	0.957	35.516	0.115	0.115	0.000	0.000	0.000	0.000
213	A	219	GLY	0	0.026	0.032	33.683	0.004	0.004	0.000	0.000	0.000	0.000
214	A	220	GLN	0	-0.002	-0.001	33.038	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	221	LEU	0	-0.009	-0.006	27.580	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	222	LEU	0	-0.004	0.008	31.502	0.006	0.006	0.000	0.000	0.000	0.000
217	A	223	GLN	0	0.030	0.020	31.010	0.010	0.010	0.000	0.000	0.000	0.000
218	A	224	ILE	0	-0.025	-0.015	23.546	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	225	GLY	0	0.013	0.015	26.566	0.011	0.011	0.000	0.000	0.000	0.000
220	A	226	SER	0	-0.011	-0.038	24.687	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	227	PRO	0	0.051	0.002	24.353	0.011	0.011	0.000	0.000	0.000	0.000
222	A	228	THR	0	0.023	0.003	27.474	0.008	0.008	0.000	0.000	0.000	0.000
223	A	229	GLU	-1	-0.874	-0.891	27.431	-0.146	-0.146	0.000	0.000	0.000	0.000
224	A	230	VAL	0	-0.002	0.001	29.224	0.007	0.007	0.000	0.000	0.000	0.000
225	A	231	TYR	0	-0.039	-0.043	31.647	0.006	0.006	0.000	0.000	0.000	0.000
226	A	232	LEU	0	0.012	0.006	33.508	0.007	0.007	0.000	0.000	0.000	0.000
227	A	233	ARG	1	0.930	0.968	31.670	0.111	0.111	0.000	0.000	0.000	0.000
228	A	234	PRO	0	0.026	0.049	34.922	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	235	ASN	0	-0.003	-0.036	34.923	0.008	0.008	0.000	0.000	0.000	0.000
230	A	236	SER	0	0.004	-0.013	37.313	0.003	0.003	0.000	0.000	0.000	0.000
231	A	237	VAL	0	0.067	0.046	39.182	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	238	PHE	0	0.041	0.009	35.344	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	239	VAL	0	-0.059	-0.039	33.689	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	240	ALA	0	-0.004	-0.008	36.056	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	241	THR	0	-0.044	-0.014	38.573	0.001	0.001	0.000	0.000	0.000	0.000
236	A	242	PHE	0	-0.011	-0.006	32.849	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	243	ILE	0	0.001	-0.019	30.911	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	244	GLY	0	0.006	0.006	34.747	0.006	0.006	0.000	0.000	0.000	0.000
239	A	245	ALA	0	-0.018	-0.001	36.593	0.000	0.000	0.000	0.000	0.000	0.000
240	A	246	PRO	0	-0.027	-0.040	38.886	0.002	0.002	0.000	0.000	0.000	0.000
241	A	247	GLU	-1	-0.880	-0.922	40.569	-0.094	-0.094	0.000	0.000	0.000	0.000
242	A	248	MET	0	-0.071	-0.028	39.851	0.005	0.005	0.000	0.000	0.000	0.000
243	A	249	ASN	0	0.000	0.010	42.679	0.000	0.000	0.000	0.000	0.000	0.000
244	A	250	ILE	0	-0.006	-0.009	43.343	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	251	LEU	0	-0.007	-0.002	47.428	0.001	0.001	0.000	0.000	0.000	0.000
246	A	252	GLU	-1	-0.821	-0.889	51.125	-0.058	-0.058	0.000	0.000	0.000	0.000
247	A	253	VAL	0	-0.033	-0.017	52.295	0.002	0.002	0.000	0.000	0.000	0.000
248	A	254	SER	0	-0.015	-0.018	54.904	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	255	VAL	0	-0.026	-0.009	53.528	0.001	0.001	0.000	0.000	0.000	0.000
250	A	256	GLY	0	0.037	0.007	56.545	0.001	0.001	0.000	0.000	0.000	0.000
251	A	257	ASP	-1	-0.900	-0.945	58.266	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	258	GLY	0	0.036	0.020	57.357	0.000	0.000	0.000	0.000	0.000	0.000
253	A	259	TYR	0	-0.096	-0.058	56.386	0.000	0.000	0.000	0.000	0.000	0.000
254	A	260	LEU	0	0.020	0.017	51.394	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	261	GLU	-1	-0.895	-0.947	56.124	-0.042	-0.042	0.000	0.000	0.000	0.000
256	A	262	GLY	0	0.090	0.038	57.119	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	263	ARG	1	0.809	0.887	54.922	0.056	0.056	0.000	0.000	0.000	0.000
258	A	264	GLY	0	0.089	0.057	59.789	0.000	0.000	0.000	0.000	0.000	0.000
259	A	265	PHE	0	-0.089	-0.051	54.752	0.001	0.001	0.000	0.000	0.000	0.000
260	A	266	ARG	1	0.818	0.886	58.412	0.037	0.037	0.000	0.000	0.000	0.000
261	A	267	ILE	0	-0.037	-0.019	52.343	0.000	0.000	0.000	0.000	0.000	0.000
262	A	268	GLU	-1	-0.791	-0.866	55.814	-0.038	-0.038	0.000	0.000	0.000	0.000
263	A	269	LEU	0	-0.041	-0.019	51.292	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	270	PRO	0	-0.040	-0.022	51.863	0.001	0.001	0.000	0.000	0.000	0.000
265	A	271	GLN	0	-0.029	-0.025	52.498	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	272	ASP	-1	-0.917	-0.948	50.630	-0.040	-0.040	0.000	0.000	0.000	0.000
267	A	273	LEU	0	0.018	0.020	43.991	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	274	MET	0	-0.063	-0.020	46.694	0.001	0.001	0.000	0.000	0.000	0.000
269	A	275	ASP	-1	-0.729	-0.882	48.978	-0.049	-0.049	0.000	0.000	0.000	0.000
270	A	276	LEU	0	-0.028	-0.002	45.121	0.001	0.001	0.000	0.000	0.000	0.000
271	A	277	LEU	0	0.002	-0.001	48.713	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	278	LYS	1	0.897	0.938	51.661	0.047	0.047	0.000	0.000	0.000	0.000
273	A	279	ASP	-1	-0.939	-0.967	51.791	-0.054	-0.054	0.000	0.000	0.000	0.000
274	A	280	TYR	0	-0.087	-0.079	49.287	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	281	VAL	0	-0.013	0.010	54.521	0.001	0.001	0.000	0.000	0.000	0.000
276	A	282	GLY	0	-0.014	0.000	57.686	0.001	0.001	0.000	0.000	0.000	0.000
277	A	283	LYS	1	0.799	0.894	54.015	0.059	0.059	0.000	0.000	0.000	0.000
278	A	284	THR	0	-0.026	-0.014	54.449	0.000	0.000	0.000	0.000	0.000	0.000
279	A	285	VAL	0	-0.032	-0.020	50.128	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	286	LEU	0	-0.010	-0.004	47.421	0.001	0.001	0.000	0.000	0.000	0.000
281	A	287	PHE	0	0.071	0.025	47.635	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.043	0.006	45.643	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	289	ILE	0	-0.016	-0.011	44.295	0.000	0.000	0.000	0.000	0.000	0.000
284	A	290	ARG	1	0.842	0.935	36.441	0.098	0.098	0.000	0.000	0.000	0.000
285	A	291	PRO	0	0.044	0.024	42.438	0.004	0.004	0.000	0.000	0.000	0.000
286	A	292	GLU	-1	-0.785	-0.874	38.971	-0.077	-0.077	0.000	0.000	0.000	0.000
287	A	293	HIS	0	-0.081	-0.041	38.699	0.002	0.002	0.000	0.000	0.000	0.000
288	A	294	MET	0	-0.010	0.002	43.806	0.001	0.001	0.000	0.000	0.000	0.000
289	A	295	THR	0	0.021	-0.002	46.959	0.000	0.000	0.000	0.000	0.000	0.000
290	A	296	VAL	0	-0.013	-0.009	49.541	0.000	0.000	0.000	0.000	0.000	0.000
291	A	297	GLU	-1	-0.826	-0.907	53.225	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	298	GLY	0	-0.021	-0.009	55.578	0.001	0.001	0.000	0.000	0.000	0.000
293	A	299	VAL	0	-0.026	-0.011	50.269	0.001	0.001	0.000	0.000	0.000	0.000
294	A	300	SER	0	-0.017	-0.014	47.850	0.001	0.001	0.000	0.000	0.000	0.000
295	A	301	GLU	-1	-0.824	-0.899	44.461	-0.047	-0.047	0.000	0.000	0.000	0.000
296	A	302	LEU	0	-0.037	-0.018	39.306	0.002	0.002	0.000	0.000	0.000	0.000
297	A	303	ALA	0	-0.060	-0.032	42.811	0.002	0.002	0.000	0.000	0.000	0.000
298	A	304	HIS	0	0.010	-0.013	44.705	0.002	0.002	0.000	0.000	0.000	0.000
299	A	305	MET	0	-0.018	0.018	46.175	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	306	LYS	1	0.783	0.871	43.025	0.051	0.051	0.000	0.000	0.000	0.000
301	A	307	ARG	1	0.828	0.899	47.379	0.048	0.048	0.000	0.000	0.000	0.000
302	A	308	THR	0	-0.033	-0.014	49.496	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	309	ALA	0	0.050	0.038	51.982	0.001	0.001	0.000	0.000	0.000	0.000
304	A	310	ARG	1	0.846	0.899	53.801	0.033	0.033	0.000	0.000	0.000	0.000
305	A	311	LEU	0	0.023	0.017	54.144	0.000	0.000	0.000	0.000	0.000	0.000
306	A	312	ILE	0	-0.045	-0.022	57.331	0.000	0.000	0.000	0.000	0.000	0.000
307	A	313	GLY	0	0.071	0.043	58.441	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	314	LYS	1	0.823	0.900	59.428	0.033	0.033	0.000	0.000	0.000	0.000
309	A	315	VAL	0	0.013	0.012	55.557	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	316	ASP	-1	-0.836	-0.905	56.425	-0.042	-0.042	0.000	0.000	0.000	0.000
311	A	317	PHE	0	-0.004	-0.013	51.616	0.001	0.001	0.000	0.000	0.000	0.000
312	A	318	VAL	0	0.015	0.004	51.626	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	319	GLU	-1	-0.790	-0.855	46.842	-0.062	-0.062	0.000	0.000	0.000	0.000
314	A	320	ALA	0	0.003	0.008	48.151	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	321	LEU	0	-0.010	-0.018	43.809	0.000	0.000	0.000	0.000	0.000	0.000
316	A	322	GLY	0	-0.003	0.007	44.783	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	323	THR	0	-0.027	-0.041	40.413	0.002	0.002	0.000	0.000	0.000	0.000
318	A	324	ASP	-1	-0.846	-0.915	40.883	-0.065	-0.065	0.000	0.000	0.000	0.000
319	A	325	THR	0	-0.019	-0.023	44.189	0.002	0.002	0.000	0.000	0.000	0.000
320	A	326	ILE	0	-0.018	-0.007	43.263	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	327	LEU	0	0.011	0.010	47.738	0.001	0.001	0.000	0.000	0.000	0.000
322	A	328	HIS	0	-0.034	-0.024	50.004	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	329	VAL	0	-0.015	-0.024	52.612	0.003	0.003	0.000	0.000	0.000	0.000
324	A	330	LYS	1	0.847	0.921	54.735	0.041	0.041	0.000	0.000	0.000	0.000
325	A	331	PHE	0	-0.012	-0.027	52.341	0.002	0.002	0.000	0.000	0.000	0.000
326	A	332	GLY	0	0.034	0.020	57.431	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	333	ASP	-1	-0.930	-0.975	60.507	-0.040	-0.040	0.000	0.000	0.000	0.000
328	A	334	GLU	-1	-0.893	-0.917	54.235	-0.055	-0.055	0.000	0.000	0.000	0.000
329	A	335	LEU	0	-0.042	-0.030	53.185	0.002	0.002	0.000	0.000	0.000	0.000
330	A	336	VAL	0	-0.006	0.010	50.327	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	337	LYS	1	0.814	0.887	46.332	0.067	0.067	0.000	0.000	0.000	0.000
332	A	338	VAL	0	0.020	0.008	47.733	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	339	LYS	1	0.808	0.897	39.544	0.071	0.071	0.000	0.000	0.000	0.000
334	A	340	LEU	0	-0.002	0.007	45.532	0.001	0.001	0.000	0.000	0.000	0.000
335	A	341	PRO	0	0.035	0.010	42.498	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	342	GLY	0	0.009	0.014	43.987	0.003	0.003	0.000	0.000	0.000	0.000
337	A	343	HIS	0	-0.015	0.017	45.778	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	344	ILE	0	0.012	-0.003	48.975	0.003	0.003	0.000	0.000	0.000	0.000
339	A	345	PRO	0	-0.018	-0.009	51.857	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	346	ILE	0	-0.057	-0.028	53.986	0.001	0.001	0.000	0.000	0.000	0.000
341	A	347	GLU	-1	-0.893	-0.949	56.521	-0.031	-0.031	0.000	0.000	0.000	0.000
342	A	348	PRO	0	0.010	-0.013	57.858	0.000	0.000	0.000	0.000	0.000	0.000
343	A	349	GLY	0	0.002	0.019	59.824	0.002	0.002	0.000	0.000	0.000	0.000
344	A	350	ARG	1	0.901	0.955	58.682	0.032	0.032	0.000	0.000	0.000	0.000
345	A	351	GLU	-1	-0.863	-0.922	60.730	-0.033	-0.033	0.000	0.000	0.000	0.000
346	A	352	VAL	0	-0.020	-0.022	55.924	0.001	0.001	0.000	0.000	0.000	0.000
347	A	353	LYS	1	0.914	0.958	57.984	0.028	0.028	0.000	0.000	0.000	0.000
348	A	354	VAL	0	0.034	0.025	52.039	0.000	0.000	0.000	0.000	0.000	0.000
349	A	355	ILE	0	-0.055	-0.025	51.317	0.001	0.001	0.000	0.000	0.000	0.000
350	A	356	MET	0	0.036	0.026	48.958	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	357	ASP	-1	-0.740	-0.891	45.284	-0.049	-0.049	0.000	0.000	0.000	0.000
352	A	358	LEU	0	0.004	-0.022	46.559	-0.003	-0.003	0.000	0.000	0.000	0.000
353	A	359	ASP	-1	-0.828	-0.870	43.675	-0.050	-0.050	0.000	0.000	0.000	0.000
354	A	360	MET	0	-0.064	-0.023	38.834	-0.004	-0.004	0.000	0.000	0.000	0.000
355	A	361	ILE	0	-0.010	0.015	43.071	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	362	HIS	1	0.765	0.869	38.817	0.078	0.078	0.000	0.000	0.000	0.000
357	A	363	VAL	0	0.060	0.027	44.175	0.003	0.003	0.000	0.000	0.000	0.000
358	A	364	PHE	0	-0.015	-0.003	40.416	-0.004	-0.004	0.000	0.000	0.000	0.000
359	A	365	ASP	-1	-0.695	-0.816	45.596	-0.070	-0.070	0.000	0.000	0.000	0.000
360	A	366	LYS	1	0.878	0.924	47.241	0.057	0.057	0.000	0.000	0.000	0.000
361	A	367	ASP	-1	-0.866	-0.909	49.594	-0.066	-0.066	0.000	0.000	0.000	0.000
362	A	368	THR	0	-0.117	-0.088	44.633	-0.004	-0.004	0.000	0.000	0.000	0.000
363	A	369	GLU	-1	-0.928	-0.964	43.295	-0.099	-0.099	0.000	0.000	0.000	0.000
364	A	370	LYS	1	0.938	0.965	39.723	0.103	0.103	0.000	0.000	0.000	0.000
365	A	371	ALA	0	-0.036	-0.020	40.099	0.005	0.005	0.000	0.000	0.000	0.000
366	A	372	ILE	0	-0.029	-0.003	42.075	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	373	VAL	0	-0.052	-0.022	40.816	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:VAL)