FMO DATABASE

FMODB ID: 6Y1NZ

Calculation Name: 4R8X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R8X

Chain ID: A

ChEMBL ID:

UniProt ID: C5HDG5

Base Structure: X-ray

Registration Date: 2023-09-23

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4472574.503418
FMO2-HF: Nuclear repulsion	4348537.131715
FMO2-HF: Total energy	-124037.371703
FMO2-MP2: Total energy	-124405.144717

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:2:GLU)

Summations of interaction energy for fragment #1(A:2:GLU)

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.
137.233	139.913	0.226	-1.061	-1.845	0.004

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.881 / q_NPA : -0.933

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	4	THR	0	0.003	-0.003	2.957	-6.873	-4.193	0.226	-1.061	-1.845	0.004
4	A	5	MET	0	-0.037	-0.006	5.269	-1.894	-1.894	0.000	0.000	0.000	0.000
5	A	6	PHE	0	-0.021	0.000	6.665	-0.500	-0.500	0.000	0.000	0.000	0.000
6	A	7	TYR	0	0.007	-0.009	9.731	-0.890	-0.890	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.045	0.008	13.509	0.083	0.083	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.785	0.901	16.640	-12.836	-12.836	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.049	0.022	20.208	0.221	0.221	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.795	-0.887	21.659	10.950	10.950	0.000	0.000	0.000	0.000
11	A	12	VAL	0	-0.024	-0.004	23.232	-0.449	-0.449	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.036	-0.023	25.887	-0.144	-0.144	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.034	-0.018	27.586	-0.046	-0.046	0.000	0.000	0.000	0.000
14	A	15	PHE	0	-0.013	-0.013	30.654	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.829	0.924	33.733	-8.627	-8.627	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.024	0.008	35.374	0.012	0.012	0.000	0.000	0.000	0.000
17	A	18	TYR	0	0.014	-0.010	38.913	0.064	0.064	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.016	0.014	35.462	0.047	0.047	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.007	-0.012	36.534	-0.394	-0.394	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.009	-0.003	37.572	0.156	0.156	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.030	0.037	34.678	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	23	LYS	1	0.789	0.862	38.291	-6.977	-6.977	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.000	0.002	40.742	0.053	0.053	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.010	0.006	36.465	0.092	0.092	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.872	0.932	38.254	-7.994	-7.994	0.000	0.000	0.000	0.000
26	A	27	GLN	0	0.002	0.003	40.287	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	ILE	0	-0.024	-0.013	38.722	0.037	0.037	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.020	-0.013	42.746	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.738	-0.848	41.094	7.002	7.002	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.033	-0.049	40.718	0.085	0.085	0.000	0.000	0.000	0.000
31	A	32	ASN	0	-0.007	-0.004	42.838	-0.117	-0.117	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.007	0.003	37.511	-0.087	-0.087	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.055	0.014	40.707	0.111	0.111	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.885	-0.924	40.551	6.878	6.878	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.832	0.909	34.262	-8.608	-8.608	0.000	0.000	0.000	0.000
36	A	37	HIS	0	0.006	-0.015	39.585	0.186	0.186	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.044	-0.030	35.899	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.020	0.003	38.940	0.046	0.046	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.052	-0.024	36.904	0.014	0.014	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.010	0.004	30.475	0.044	0.044	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.005	0.005	33.168	0.174	0.174	0.000	0.000	0.000	0.000
42	A	43	MET	0	-0.018	-0.006	27.762	0.203	0.203	0.000	0.000	0.000	0.000
43	A	44	ASN	0	-0.044	-0.030	26.065	0.265	0.265	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.041	0.019	23.401	0.163	0.163	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.805	0.879	15.812	-16.717	-16.717	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.021	0.002	17.690	0.104	0.104	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.009	-0.019	12.898	0.107	0.107	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.018	-0.004	13.225	-0.255	-0.255	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.864	0.894	7.643	-25.234	-25.234	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.084	0.028	8.379	-2.319	-2.319	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.917	-0.948	6.050	41.663	41.663	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.034	-0.029	8.102	-2.148	-2.148	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.008	0.001	10.114	-2.319	-2.319	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.014	0.008	6.937	-0.710	-0.710	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.046	0.012	9.812	-0.341	-0.341	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.076	-0.036	13.087	-1.530	-1.530	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.077	-0.048	10.668	-0.908	-0.908	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.083	-0.075	10.388	0.023	0.023	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.866	-0.920	13.287	21.158	21.158	0.000	0.000	0.000	0.000
60	A	61	GLY	0	-0.011	0.014	16.186	-1.240	-1.240	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.822	-0.875	16.601	16.202	16.202	0.000	0.000	0.000	0.000
62	A	63	ASN	0	-0.034	-0.051	17.299	0.618	0.618	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.053	-0.042	19.585	-0.672	-0.672	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.007	0.011	15.582	-0.487	-0.487	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.018	0.012	16.416	0.605	0.605	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.010	0.006	18.063	-1.205	-1.205	0.000	0.000	0.000	0.000
67	A	68	ALA	0	0.054	0.031	19.237	0.402	0.402	0.000	0.000	0.000	0.000
68	A	69	THR	0	0.090	0.023	18.775	-0.557	-0.557	0.000	0.000	0.000	0.000
69	A	70	ASP	-1	-0.808	-0.896	21.217	10.763	10.763	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.030	0.022	23.213	-0.555	-0.555	0.000	0.000	0.000	0.000
71	A	72	MET	0	0.009	0.034	16.828	-0.390	-0.390	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.886	0.940	22.391	-10.779	-10.779	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.047	-0.031	25.180	-0.734	-0.734	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.015	0.005	23.173	-0.510	-0.510	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.054	0.034	21.809	-0.270	-0.270	0.000	0.000	0.000	0.000
76	A	77	GLN	0	-0.006	-0.023	25.927	-0.341	-0.341	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.884	0.929	29.436	-10.186	-10.186	0.000	0.000	0.000	0.000
78	A	79	HIS	1	0.886	0.942	26.607	-11.412	-11.412	0.000	0.000	0.000	0.000
79	A	80	ALA	0	0.036	0.027	29.530	-0.117	-0.117	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.043	-0.010	31.293	-0.254	-0.254	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.016	-0.017	31.144	-0.139	-0.139	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.038	-0.009	29.528	0.074	0.074	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.903	-0.950	32.366	8.181	8.181	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.031	0.021	32.073	-0.190	-0.190	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.004	0.001	33.129	-0.110	-0.110	0.000	0.000	0.000	0.000
86	A	87	THR	0	0.032	0.005	29.443	-0.101	-0.101	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.017	0.012	26.475	0.123	0.123	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.710	-0.828	24.685	10.840	10.840	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.060	0.046	24.748	0.424	0.424	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.078	-0.029	26.492	0.190	0.190	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.031	-0.027	21.826	0.282	0.282	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.035	0.011	21.237	0.434	0.434	0.000	0.000	0.000	0.000
93	A	94	TYR	0	0.009	0.020	22.201	0.349	0.349	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.024	-0.023	22.293	0.068	0.068	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.047	-0.020	18.023	0.481	0.481	0.000	0.000	0.000	0.000
96	A	97	GLU	-1	-0.815	-0.904	19.182	13.257	13.257	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.020	-0.007	21.047	0.037	0.037	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.047	-0.042	18.666	-0.129	-0.129	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.010	0.016	14.458	0.203	0.203	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.006	0.015	18.440	0.169	0.169	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.866	0.949	21.891	-12.424	-12.424	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.045	-0.040	18.630	-0.619	-0.619	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.028	0.005	17.599	0.847	0.847	0.000	0.000	0.000	0.000
104	A	105	HIS	0	0.000	-0.001	15.341	0.043	0.043	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.046	-0.003	13.074	1.439	1.439	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.788	-0.898	9.232	27.066	27.066	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.003	-0.005	9.891	-0.507	-0.507	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.074	-0.038	11.742	0.152	0.152	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.742	0.828	12.800	-19.121	-19.121	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.028	-0.032	15.419	-0.367	-0.367	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.752	-0.833	16.137	16.556	16.556	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.033	-0.031	20.283	-0.254	-0.254	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.900	0.962	24.078	-11.718	-11.718	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.761	-0.870	26.962	8.802	8.802	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.031	-0.031	30.412	-0.151	-0.151	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.009	0.010	33.022	-0.260	-0.260	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.017	-0.003	35.387	-0.088	-0.088	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.735	-0.824	39.178	7.477	7.477	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.798	-0.877	42.110	6.943	6.943	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.052	-0.032	45.157	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	122	GLN	0	-0.013	-0.016	48.377	-0.147	-0.147	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.002	-0.001	52.110	0.006	0.006	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.003	0.001	54.701	-0.050	-0.050	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.035	-0.025	57.519	0.007	0.007	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.811	-0.898	60.322	5.018	5.018	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.823	0.894	59.230	-5.251	-5.251	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.024	0.025	61.464	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.056	-0.033	55.888	0.043	0.043	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.010	0.014	54.986	-0.014	-0.014	0.000	0.000	0.000	0.000
130	A	131	THR	0	0.034	0.013	48.357	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.049	-0.008	49.637	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.862	-0.936	48.512	6.172	6.172	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.046	-0.025	47.877	0.108	0.108	0.000	0.000	0.000	0.000
134	A	135	VAL	0	-0.046	-0.019	47.485	0.065	0.065	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.025	0.018	43.084	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.806	0.885	42.360	-7.018	-7.018	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.839	0.919	35.031	-8.328	-8.328	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.021	-0.009	37.526	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.791	0.875	36.468	-7.277	-7.277	0.000	0.000	0.000	0.000
140	A	141	ASN	0	0.001	0.026	36.941	-0.051	-0.051	0.000	0.000	0.000	0.000
141	A	142	GLU	-1	-0.781	-0.875	33.647	8.150	8.150	0.000	0.000	0.000	0.000
142	A	143	TYR	0	-0.085	-0.034	27.635	0.069	0.069	0.000	0.000	0.000	0.000
143	A	144	VAL	0	0.025	0.009	29.115	0.249	0.249	0.000	0.000	0.000	0.000
144	A	145	THR	0	-0.050	-0.035	24.744	0.244	0.244	0.000	0.000	0.000	0.000
145	A	146	ALA	0	0.034	0.020	23.827	-0.153	-0.153	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.068	-0.044	17.221	0.405	0.405	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.002	0.014	18.664	-0.263	-0.263	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.803	-0.874	10.589	23.984	23.984	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.011	-0.001	14.999	-0.376	-0.376	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.042	0.018	11.430	1.050	1.050	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.830	0.900	12.825	-19.721	-19.721	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.020	0.003	13.288	1.016	1.016	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.016	-0.018	15.721	-0.543	-0.543	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.025	-0.010	18.122	-0.538	-0.538	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.016	-0.005	19.231	-0.787	-0.787	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.025	-0.013	17.012	0.692	0.692	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.921	-0.950	14.101	17.725	17.725	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.000	-0.007	15.997	0.880	0.880	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.015	0.015	11.561	-0.313	-0.313	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.808	-0.867	13.539	18.431	18.431	0.000	0.000	0.000	0.000
161	A	162	GLN	0	-0.029	-0.046	15.850	-0.475	-0.475	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.002	0.015	19.527	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	164	SER	0	0.002	-0.038	21.516	0.110	0.110	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.048	0.019	25.171	0.070	0.070	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.051	-0.020	26.973	-0.187	-0.187	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.007	-0.007	27.384	0.174	0.174	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.844	-0.937	29.283	8.695	8.695	0.000	0.000	0.000	0.000
168	A	169	ILE	0	0.033	0.019	31.726	-0.290	-0.290	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.059	-0.016	34.486	-0.176	-0.176	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.019	-0.008	36.939	-0.194	-0.194	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.022	-0.012	39.832	0.072	0.072	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.782	0.912	42.591	-6.695	-6.695	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.021	-0.032	44.663	0.037	0.037	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.005	0.007	47.578	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.050	0.016	47.568	0.063	0.063	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.018	-0.014	42.898	0.158	0.158	0.000	0.000	0.000	0.000
177	A	178	SER	0	-0.033	-0.004	44.264	0.038	0.038	0.000	0.000	0.000	0.000
178	A	179	PHE	0	-0.043	-0.037	37.234	0.239	0.239	0.000	0.000	0.000	0.000
179	A	180	TYR	0	-0.015	0.000	42.570	-0.114	-0.114	0.000	0.000	0.000	0.000
180	A	181	GLY	0	-0.007	-0.005	42.167	0.126	0.126	0.000	0.000	0.000	0.000
181	A	182	TYR	0	-0.080	-0.039	38.909	0.129	0.129	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.004	-0.006	36.372	-0.138	-0.138	0.000	0.000	0.000	0.000
183	A	184	ILE	0	0.003	0.015	40.321	0.017	0.017	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.841	-0.927	39.074	7.366	7.366	0.000	0.000	0.000	0.000
185	A	186	GLU	-1	-0.896	-0.938	40.914	7.053	7.053	0.000	0.000	0.000	0.000
186	A	187	TYR	0	-0.138	-0.083	38.226	0.075	0.075	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.072	-0.045	40.304	0.096	0.096	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.020	-0.009	41.508	-0.149	-0.149	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.055	-0.014	39.872	-0.115	-0.115	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.028	0.017	43.225	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	192	GLU	-1	-0.857	-0.915	44.545	6.540	6.540	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.002	-0.005	45.543	-0.149	-0.149	0.000	0.000	0.000	0.000
193	A	194	THR	0	0.015	-0.009	46.336	0.092	0.092	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.834	-0.923	47.477	6.217	6.217	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.848	0.927	39.284	-7.227	-7.227	0.000	0.000	0.000	0.000
196	A	197	PRO	0	0.018	0.039	45.284	0.074	0.074	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.044	-0.004	38.237	0.131	0.131	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.026	-0.003	37.629	-0.130	-0.130	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.025	-0.017	35.534	0.182	0.182	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.009	0.000	32.362	-0.094	-0.094	0.000	0.000	0.000	0.000
201	A	202	LEU	0	-0.011	-0.020	31.153	0.256	0.256	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.032	-0.004	26.623	-0.095	-0.095	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.007	-0.010	27.810	0.041	0.041	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.076	0.040	24.762	0.010	0.010	0.000	0.000	0.000	0.000
205	A	206	TRP	0	-0.011	-0.001	25.191	-0.251	-0.251	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.019	0.016	22.365	0.358	0.358	0.000	0.000	0.000	0.000
207	A	208	TYR	0	0.013	0.005	24.210	-0.448	-0.448	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.981	-0.984	24.707	10.307	10.307	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.044	-0.034	25.738	0.537	0.537	0.000	0.000	0.000	0.000
210	A	211	GLN	0	0.026	-0.003	18.876	-0.287	-0.287	0.000	0.000	0.000	0.000
211	A	212	ASP	-1	-0.775	-0.874	24.616	11.406	11.406	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.818	-0.882	26.796	9.264	9.264	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.028	-0.004	25.887	-0.285	-0.285	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.806	0.891	24.890	-11.440	-11.440	0.000	0.000	0.000	0.000
215	A	216	GLY	0	-0.004	-0.004	29.005	-0.178	-0.178	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.933	-0.970	31.406	9.137	9.137	0.000	0.000	0.000	0.000
217	A	218	ASN	0	-0.027	-0.013	34.075	-0.449	-0.449	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.012	0.006	35.366	0.135	0.135	0.000	0.000	0.000	0.000
219	A	220	ALA	0	-0.014	-0.002	36.944	0.016	0.016	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.046	-0.045	33.068	-0.267	-0.267	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.065	-0.041	29.497	0.068	0.068	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.003	0.001	30.576	-0.276	-0.276	0.000	0.000	0.000	0.000
223	A	224	ALA	0	0.013	0.010	31.448	0.223	0.223	0.000	0.000	0.000	0.000
224	A	225	ALA	0	0.035	0.003	30.662	-0.109	-0.109	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.819	-0.911	32.578	8.472	8.472	0.000	0.000	0.000	0.000
226	A	227	GLN	0	-0.028	-0.015	36.199	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.021	0.018	31.467	-0.147	-0.147	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.781	0.864	34.669	-7.769	-7.769	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.791	-0.846	36.079	7.263	7.263	0.000	0.000	0.000	0.000
230	A	231	ILE	0	0.008	0.011	36.186	-0.177	-0.177	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.011	-0.004	35.002	-0.107	-0.107	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.000	-0.005	37.078	-0.101	-0.101	0.000	0.000	0.000	0.000
233	A	234	SER	0	-0.009	-0.012	40.319	-0.219	-0.219	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.018	-0.003	38.613	-0.164	-0.164	0.000	0.000	0.000	0.000
235	A	236	PHE	0	-0.019	-0.019	39.245	-0.081	-0.081	0.000	0.000	0.000	0.000
236	A	237	HIS	0	-0.032	-0.010	41.097	-0.077	-0.077	0.000	0.000	0.000	0.000
237	A	238	THR	0	-0.017	-0.022	44.447	-0.160	-0.160	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.033	0.000	40.011	-0.092	-0.092	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.853	-0.906	43.831	6.334	6.334	0.000	0.000	0.000	0.000
240	A	241	ASN	0	-0.081	-0.052	40.353	0.126	0.126	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.879	0.921	40.883	-7.014	-7.014	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.012	-0.001	36.444	0.074	0.074	0.000	0.000	0.000	0.000
243	A	244	ILE	0	0.040	0.027	33.254	-0.053	-0.053	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.032	0.000	31.647	-0.014	-0.014	0.000	0.000	0.000	0.000
245	A	246	HIS	0	-0.012	-0.006	33.446	0.133	0.133	0.000	0.000	0.000	0.000
246	A	247	LEU	0	0.040	0.024	36.482	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	248	ILE	0	-0.010	-0.014	29.587	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	249	TYR	0	-0.055	-0.039	32.301	0.245	0.245	0.000	0.000	0.000	0.000
249	A	250	HIS	0	0.044	0.022	33.818	0.066	0.066	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.024	0.004	33.564	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	252	GLY	0	0.034	0.004	31.873	0.027	0.027	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.014	0.006	32.546	0.057	0.057	0.000	0.000	0.000	0.000
253	A	254	THR	0	0.030	-0.002	35.043	-0.118	-0.118	0.000	0.000	0.000	0.000
254	A	255	ILE	0	-0.033	-0.020	31.474	-0.075	-0.075	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.013	0.002	29.566	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.801	-0.878	33.493	7.400	7.400	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.737	0.846	36.939	-7.356	-7.356	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.002	0.004	33.101	-0.123	-0.123	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.008	0.005	32.732	0.241	0.241	0.000	0.000	0.000	0.000
260	A	261	GLN	0	0.013	0.005	31.414	0.039	0.039	0.000	0.000	0.000	0.000
261	A	262	LEU	0	-0.040	-0.004	27.842	0.383	0.383	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.033	0.017	24.783	-0.137	-0.137	0.000	0.000	0.000	0.000
263	A	264	GLU	-1	-0.850	-0.923	23.094	11.957	11.957	0.000	0.000	0.000	0.000
264	A	265	VAL	0	0.013	0.009	26.510	0.041	0.041	0.000	0.000	0.000	0.000
265	A	266	ASN	0	-0.059	-0.039	22.846	-0.105	-0.105	0.000	0.000	0.000	0.000
266	A	267	PHE	0	0.015	0.002	25.524	-0.265	-0.265	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.040	0.014	25.158	0.392	0.392	0.000	0.000	0.000	0.000
268	A	269	THR	0	-0.059	-0.026	25.877	-0.127	-0.127	0.000	0.000	0.000	0.000
269	A	270	ASN	0	-0.008	-0.017	28.759	0.273	0.273	0.000	0.000	0.000	0.000
270	A	271	ASN	0	0.021	0.014	31.541	-0.311	-0.311	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.855	0.926	33.268	-8.360	-8.360	0.000	0.000	0.000	0.000
272	A	273	THR	0	0.008	-0.014	37.755	-0.102	-0.102	0.000	0.000	0.000	0.000
273	A	274	TRP	0	-0.034	-0.026	41.478	0.005	0.005	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.837	-0.899	44.415	6.668	6.668	0.000	0.000	0.000	0.000
275	A	276	THR	0	0.004	-0.016	46.561	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	277	VAL	0	-0.053	-0.025	50.182	-0.020	-0.020	0.000	0.000	0.000	0.000
277	A	278	VAL	0	-0.055	-0.026	52.734	-0.123	-0.123	0.000	0.000	0.000	0.000
278	A	279	GLU	-1	-0.826	-0.914	54.330	5.638	5.638	0.000	0.000	0.000	0.000
279	A	280	GLY	0	0.022	0.004	55.641	-0.073	-0.073	0.000	0.000	0.000	0.000
280	A	281	THR	0	-0.065	-0.044	57.043	-0.133	-0.133	0.000	0.000	0.000	0.000
281	A	282	ASP	-1	-0.766	-0.867	56.689	5.258	5.258	0.000	0.000	0.000	0.000
282	A	283	GLY	0	-0.010	-0.008	59.943	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	284	PHE	0	-0.082	-0.049	62.870	-0.063	-0.063	0.000	0.000	0.000	0.000
284	A	285	LYS	1	0.772	0.901	58.730	-5.227	-5.227	0.000	0.000	0.000	0.000
285	A	286	GLY	0	0.031	0.014	57.346	0.040	0.040	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.011	0.005	53.529	-0.056	-0.056	0.000	0.000	0.000	0.000
287	A	288	VAL	0	-0.063	-0.023	52.783	0.015	0.015	0.000	0.000	0.000	0.000
288	A	289	PHE	0	0.035	0.009	48.060	-0.010	-0.010	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.032	-0.012	46.575	-0.070	-0.070	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.870	-0.933	40.932	7.366	7.366	0.000	0.000	0.000	0.000
291	A	292	PRO	0	-0.001	0.018	39.430	-0.094	-0.094	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.872	0.915	39.482	-6.775	-6.775	0.000	0.000	0.000	0.000
293	A	294	PRO	0	0.036	0.004	35.459	0.077	0.077	0.000	0.000	0.000	0.000
294	A	295	PRO	0	-0.014	-0.005	33.582	0.191	0.191	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.004	0.007	28.587	-0.215	-0.215	0.000	0.000	0.000	0.000
296	A	297	GLY	0	0.024	0.032	31.895	0.165	0.165	0.000	0.000	0.000	0.000
297	A	298	PHE	0	0.005	-0.001	24.624	-0.079	-0.079	0.000	0.000	0.000	0.000
298	A	299	GLN	0	-0.007	-0.013	27.435	-0.082	-0.082	0.000	0.000	0.000	0.000
299	A	300	GLY	0	0.017	0.020	23.750	0.152	0.152	0.000	0.000	0.000	0.000
300	A	301	PHE	0	-0.049	-0.026	24.767	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	302	SER	0	-0.036	-0.043	23.538	0.107	0.107	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.014	0.015	25.969	-0.088	-0.088	0.000	0.000	0.000	0.000
303	A	304	HIS	1	0.895	0.944	23.753	-10.927	-10.927	0.000	0.000	0.000	0.000
304	A	305	GLN	0	0.060	0.028	28.846	-0.528	-0.528	0.000	0.000	0.000	0.000
305	A	306	GLU	-1	-0.910	-0.963	27.907	9.911	9.911	0.000	0.000	0.000	0.000
306	A	307	ASP	-1	-0.828	-0.902	30.126	9.347	9.347	0.000	0.000	0.000	0.000
307	A	308	LEU	0	-0.007	0.012	33.177	-0.305	-0.305	0.000	0.000	0.000	0.000
308	A	309	ALA	0	-0.027	-0.014	35.129	-0.275	-0.275	0.000	0.000	0.000	0.000
309	A	310	ARG	1	0.853	0.910	31.004	-9.162	-9.162	0.000	0.000	0.000	0.000
310	A	311	GLU	-1	-0.801	-0.854	36.690	7.554	7.554	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.825	0.903	39.148	-7.663	-7.663	0.000	0.000	0.000	0.000
312	A	313	ALA	0	-0.026	0.003	40.519	-0.184	-0.184	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.036	-0.005	40.704	-0.176	-0.176	0.000	0.000	0.000	0.000
314	A	315	ALA	0	-0.020	-0.023	42.709	-0.067	-0.067	0.000	0.000	0.000	0.000
315	A	316	ASN	0	-0.071	-0.039	43.603	-0.236	-0.236	0.000	0.000	0.000	0.000
316	A	317	SER	0	-0.005	-0.023	40.608	0.047	0.047	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.787	-0.879	42.096	6.781	6.781	0.000	0.000	0.000	0.000
318	A	319	TYR	0	-0.090	-0.073	39.144	-0.014	-0.014	0.000	0.000	0.000	0.000
319	A	320	VAL	0	-0.025	-0.010	41.943	-0.140	-0.140	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.024	0.017	41.654	0.121	0.121	0.000	0.000	0.000	0.000
321	A	322	LEU	0	-0.034	-0.003	43.695	-0.123	-0.123	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)