FMO DATABASE

FMODB ID: Z67KN

Calculation Name: 1B43-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B43

Chain ID: A

ChEMBL ID:

UniProt ID: O93634

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	339
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5407012.43807
FMO2-HF: Nuclear repulsion	5273560.047844
FMO2-HF: Total energy	-133452.390226
FMO2-MP2: Total energy	-133848.371839

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:1:GLY)

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

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.
-5.954	-21.594	10.414	11.098	-5.872	-0.037

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : 0.005

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	3	PRO	0	-0.069	-0.019	2.538	9.949	-5.187	0.651	16.173	-1.688	0.008
4	A	4	ILE	0	-0.001	-0.022	5.382	-1.346	-1.274	-0.001	-0.003	-0.067	0.000
5	A	5	GLY	0	0.024	-0.003	8.086	-0.526	-0.526	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.959	-0.981	10.280	1.002	1.002	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.049	-0.026	11.650	-0.147	-0.147	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.045	-0.006	10.603	-0.096	-0.096	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.037	0.036	13.788	-0.049	-0.049	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.764	0.848	12.783	-0.258	-0.258	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.844	0.907	18.540	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.891	-0.940	21.057	0.035	0.035	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.086	-0.039	21.161	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.764	-0.870	23.548	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.000	-0.018	22.576	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.826	-0.921	25.517	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.042	-0.006	26.278	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.026	-0.020	21.843	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.044	0.040	26.245	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	GLY	0	-0.075	-0.055	29.540	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.825	0.924	25.091	0.111	0.111	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.894	0.958	24.954	0.158	0.158	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.012	-0.017	19.191	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.006	0.009	17.994	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.026	-0.022	16.152	-0.036	-0.036	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.793	-0.880	11.614	-1.275	-1.275	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.006	-0.027	13.883	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.053	0.039	10.135	0.105	0.105	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.002	-0.017	8.145	0.453	0.453	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.006	-0.007	11.389	0.110	0.110	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.001	0.000	14.832	0.082	0.082	0.000	0.000	0.000	0.000
32	A	32	TYR	0	0.007	-0.016	11.332	0.047	0.047	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.040	0.002	9.813	0.252	0.252	0.000	0.000	0.000	0.000
34	A	34	PHE	0	-0.030	-0.010	14.097	0.112	0.112	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.004	0.001	15.455	0.074	0.074	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.002	0.000	13.834	0.055	0.055	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.130	-0.085	15.778	0.095	0.095	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.037	0.005	18.370	0.053	0.053	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.791	0.878	17.180	0.323	0.323	0.000	0.000	0.000	0.000
40	A	40	GLN	0	0.004	0.015	23.365	0.028	0.028	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.922	0.935	25.879	0.101	0.101	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.872	-0.911	27.234	-0.162	-0.162	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.025	-0.006	23.355	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.005	-0.008	22.228	-0.029	-0.029	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.022	-0.002	21.120	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.001	-0.005	23.108	0.023	0.023	0.000	0.000	0.000	0.000
47	A	47	MET	0	0.007	0.002	25.201	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.736	-0.824	27.885	-0.209	-0.209	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.052	-0.061	30.973	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.825	0.906	32.047	0.173	0.173	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.042	0.035	30.000	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.790	0.882	27.074	0.203	0.203	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.024	0.016	21.160	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.007	-0.009	24.566	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.004	-0.008	20.746	0.013	0.013	0.000	0.000	0.000	0.000
56	A	56	HIS	0	-0.012	-0.008	19.354	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.029	0.018	20.746	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.010	-0.007	24.246	0.021	0.021	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.000	-0.008	21.338	0.019	0.019	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.009	-0.006	19.659	0.010	0.010	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.071	0.046	22.946	0.018	0.018	0.000	0.000	0.000	0.000
62	A	62	TYR	0	-0.007	-0.018	26.085	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.878	0.956	20.469	0.300	0.300	0.000	0.000	0.000	0.000
64	A	64	THR	0	0.003	-0.018	23.570	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.009	0.007	24.649	0.017	0.017	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.050	-0.030	25.650	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.031	-0.014	20.958	0.014	0.014	0.000	0.000	0.000	0.000
68	A	68	MET	0	-0.031	-0.009	25.545	0.011	0.011	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.803	-0.854	28.689	-0.139	-0.139	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.023	-0.001	27.301	0.015	0.015	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.006	-0.015	29.352	0.008	0.008	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.044	0.000	23.377	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.869	0.934	26.240	0.145	0.145	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.006	0.012	22.892	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.024	0.011	21.476	0.023	0.023	0.000	0.000	0.000	0.000
76	A	76	TYR	0	-0.016	-0.015	18.090	-0.042	-0.042	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.022	-0.007	15.960	0.052	0.052	0.000	0.000	0.000	0.000
78	A	78	PHE	0	0.033	-0.007	15.665	-0.093	-0.093	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.782	-0.890	11.626	-1.197	-1.197	0.000	0.000	0.000	0.000
80	A	80	GLY	0	-0.041	-0.018	14.509	0.074	0.074	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.978	-0.999	15.779	-0.457	-0.457	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.007	-0.008	12.059	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	83	PRO	0	-0.055	0.000	10.411	0.114	0.114	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.773	-0.874	11.752	-0.622	-0.622	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.018	-0.018	10.049	0.105	0.105	0.000	0.000	0.000	0.000
86	A	86	LYN	0	0.003	-0.015	9.531	0.042	0.042	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.756	0.946	13.591	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.933	0.952	16.221	0.058	0.058	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.724	-0.894	16.545	-0.286	-0.286	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.022	-0.019	19.004	0.029	0.029	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.867	-0.933	15.247	-0.037	-0.037	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.780	0.869	11.906	0.583	0.583	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.827	0.872	17.293	0.230	0.230	0.000	0.000	0.000	0.000
94	A	94	ARG	0	0.010	-0.005	14.452	-0.032	-0.032	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.950	-0.963	20.022	-0.245	-0.245	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.035	0.019	21.686	0.022	0.022	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.822	0.917	16.370	0.414	0.414	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.808	-0.938	20.643	-0.252	-0.252	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.944	-0.949	18.315	-0.284	-0.284	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.076	-0.050	17.848	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.862	-0.948	19.316	-0.348	-0.348	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.892	-0.932	22.121	-0.233	-0.233	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.849	0.904	19.186	0.237	0.237	0.000	0.000	0.000	0.000
104	A	104	TRP	0	-0.003	0.001	15.164	0.028	0.028	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.950	0.956	18.342	0.284	0.284	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.871	-0.916	21.302	-0.201	-0.201	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.050	-0.023	16.690	0.021	0.021	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.035	-0.013	16.461	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.886	-0.945	19.462	-0.210	-0.210	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.803	0.923	22.013	0.232	0.232	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.033	0.002	20.657	0.026	0.026	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.865	-0.899	14.463	-0.455	-0.455	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.069	0.031	12.265	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.865	-0.928	8.397	-1.307	-1.307	0.000	0.000	0.000	0.000
115	A	115	GLU	-1	-0.847	-0.899	10.898	-0.454	-0.454	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.047	0.019	13.475	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.886	0.924	7.043	1.527	1.527	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.844	0.923	9.058	0.220	0.220	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.054	-0.061	10.526	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.002	0.013	12.445	0.056	0.056	0.000	0.000	0.000	0.000
121	A	121	GLN	0	-0.044	-0.025	5.125	0.759	0.759	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.829	0.920	10.152	0.513	0.513	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.001	0.002	12.709	0.157	0.157	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.093	0.055	12.808	0.044	0.044	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.859	0.955	14.814	0.385	0.385	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.107	0.064	15.930	0.036	0.036	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.021	0.008	13.126	0.066	0.066	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.877	-0.955	17.428	-0.384	-0.384	0.000	0.000	0.000	0.000
129	A	129	MET	0	0.053	0.026	20.176	0.028	0.028	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.002	0.007	17.290	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.004	-0.015	15.690	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.922	-0.949	19.934	-0.280	-0.280	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.804	-0.917	23.426	-0.294	-0.294	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.065	-0.044	20.636	0.021	0.021	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.879	0.934	20.396	0.466	0.466	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.943	1.000	24.007	0.255	0.255	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.016	-0.007	25.136	0.022	0.022	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.028	-0.030	21.552	0.017	0.017	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.942	-0.958	26.202	-0.221	-0.221	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.018	0.002	28.827	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	MET	0	-0.074	-0.006	27.198	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.020	0.027	30.411	0.010	0.010	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.071	-0.044	24.575	0.008	0.008	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.020	0.001	25.450	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.043	0.010	22.230	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.031	-0.032	20.149	0.034	0.034	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.032	-0.012	18.081	-0.037	-0.037	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.014	-0.008	16.066	0.052	0.052	0.000	0.000	0.000	0.000
149	A	149	PRO	0	0.004	0.014	18.146	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	150	SER	0	0.046	0.026	14.008	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.770	-0.847	8.808	-1.279	-1.279	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.027	-0.003	11.897	0.142	0.142	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.783	-0.860	8.304	-1.220	-1.220	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.039	0.013	11.099	0.151	0.151	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.005	-0.012	12.986	0.123	0.123	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.008	-0.018	14.202	0.082	0.082	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.001	-0.005	13.626	0.070	0.070	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.015	-0.022	15.691	0.074	0.074	0.000	0.000	0.000	0.000
159	A	159	MET	0	-0.012	0.006	18.547	0.032	0.032	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.024	-0.013	18.515	0.034	0.034	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.046	-0.028	19.355	0.035	0.035	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.799	0.890	21.173	0.199	0.199	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.022	0.022	23.447	0.016	0.016	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.094	-0.024	23.624	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.006	-0.003	20.085	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	TYR	0	-0.021	-0.004	22.251	0.018	0.018	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.010	-0.001	18.356	0.029	0.029	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.084	0.050	13.588	0.033	0.033	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.015	-0.020	15.144	0.065	0.065	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.028	0.007	9.553	-0.099	-0.099	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.037	-0.022	9.421	0.261	0.261	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.817	-0.893	5.492	-3.227	-3.227	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.023	-0.008	6.134	0.645	0.645	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.794	-0.901	4.367	-3.068	-2.924	0.001	-0.109	-0.036	0.000
175	A	175	SER	0	0.017	-0.010	7.145	0.437	0.437	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.033	-0.019	10.228	0.161	0.161	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.031	-0.006	6.030	0.162	0.162	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.036	0.014	8.312	0.116	0.116	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.060	-0.022	12.314	0.006	0.006	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.017	0.015	14.118	0.010	0.010	0.000	0.000	0.000	0.000
181	A	181	PRO	0	-0.045	-0.014	15.825	0.047	0.047	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.841	0.904	18.024	0.152	0.152	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.005	0.033	11.127	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.026	-0.024	15.585	0.071	0.071	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.839	0.894	10.280	0.226	0.226	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.024	-0.048	14.350	0.015	0.015	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.022	0.014	16.120	0.023	0.023	0.000	0.000	0.000	0.000
188	A	188	THR	0	0.018	-0.002	14.763	0.050	0.050	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.025	-0.008	14.142	0.013	0.013	0.000	0.000	0.000	0.000
190	A	190	THR	0	-0.026	0.017	18.128	0.035	0.035	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.045	0.021	20.773	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.848	0.917	22.817	0.060	0.060	0.000	0.000	0.000	0.000
193	A	193	ARG	1	0.987	0.999	17.647	0.235	0.235	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.909	0.964	23.508	0.065	0.065	0.000	0.000	0.000	0.000
195	A	195	LEU	0	0.038	0.011	19.458	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	196	PRO	0	0.051	0.011	19.666	0.014	0.014	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.001	0.003	22.661	0.015	0.015	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.956	0.987	20.713	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	199	ASN	0	-0.014	-0.005	25.557	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.044	0.020	23.039	0.010	0.010	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.034	-0.014	24.514	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.025	0.002	19.231	0.016	0.016	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.843	-0.924	22.688	-0.082	-0.082	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.023	0.010	16.572	0.020	0.020	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.874	0.914	20.315	0.049	0.049	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.011	-0.001	19.088	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	207	GLU	-1	-0.746	-0.809	15.067	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.033	-0.017	17.953	-0.055	-0.055	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.045	0.024	13.083	0.049	0.049	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.005	0.000	17.130	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.055	0.028	14.073	0.054	0.054	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.934	-0.970	17.079	0.093	0.093	0.000	0.000	0.000	0.000
213	A	213	GLU	-1	-0.828	-0.915	20.398	0.091	0.091	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.038	0.022	13.942	0.033	0.033	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.029	-0.009	15.362	0.059	0.059	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.985	0.992	18.178	-0.101	-0.101	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.947	-0.972	19.464	0.265	0.265	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.019	-0.005	14.228	0.025	0.025	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.838	0.925	18.482	-0.265	-0.265	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.026	0.002	14.812	0.025	0.025	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.064	0.025	18.044	-0.026	-0.026	0.000	0.000	0.000	0.000
222	A	222	ARG	1	0.902	0.935	13.771	0.063	0.063	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.854	-0.912	13.836	0.280	0.280	0.000	0.000	0.000	0.000
224	A	224	LYS	1	0.796	0.898	14.239	-0.352	-0.352	0.000	0.000	0.000	0.000
225	A	225	LEU	0	-0.002	0.006	10.662	0.111	0.111	0.000	0.000	0.000	0.000
226	A	226	ILE	0	0.017	0.020	9.590	0.231	0.231	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.768	-0.882	9.404	0.662	0.662	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.037	-0.020	9.557	0.106	0.106	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.027	0.002	5.753	0.278	0.278	0.000	0.000	0.000	0.000
230	A	230	ILE	0	0.002	0.016	6.013	0.876	0.876	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.043	-0.014	7.960	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.029	-0.010	6.894	-0.175	-0.175	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.006	0.009	5.477	-0.209	-0.209	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.009	-0.031	1.904	4.112	3.179	5.099	-3.258	-0.909	-0.012
235	A	235	ASP	-1	-0.783	-0.907	2.430	-13.651	-13.435	4.615	-1.723	-3.108	-0.033
236	A	236	TYR	0	-0.091	-0.075	3.441	0.357	0.306	0.050	0.022	-0.021	0.000
237	A	237	ASN	0	-0.045	-0.033	6.011	0.278	0.278	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.054	0.045	4.718	0.619	0.667	-0.001	-0.004	-0.043	0.000
239	A	239	GLY	0	-0.047	-0.027	5.298	-0.186	-0.186	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.024	0.018	7.256	0.080	0.080	0.000	0.000	0.000	0.000
241	A	241	ILE	0	-0.097	-0.034	8.671	-0.427	-0.427	0.000	0.000	0.000	0.000
242	A	242	LYS	1	1.009	0.983	12.337	-0.414	-0.414	0.000	0.000	0.000	0.000
243	A	243	GLY	0	-0.005	-0.010	13.660	-0.086	-0.086	0.000	0.000	0.000	0.000
244	A	244	ILE	0	-0.051	-0.011	12.729	-0.123	-0.123	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.060	0.038	11.914	0.225	0.225	0.000	0.000	0.000	0.000
246	A	246	LEU	0	0.098	0.045	10.111	-0.105	-0.105	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.963	0.990	12.519	-0.614	-0.614	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.870	0.927	15.857	-0.609	-0.609	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.037	0.009	11.891	-0.094	-0.094	0.000	0.000	0.000	0.000
250	A	250	LEU	0	-0.008	-0.005	13.879	-0.091	-0.091	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.917	-0.961	15.557	0.426	0.426	0.000	0.000	0.000	0.000
252	A	252	ILE	0	-0.026	-0.017	16.401	-0.076	-0.076	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.030	0.014	13.634	-0.075	-0.075	0.000	0.000	0.000	0.000
254	A	254	ARG	1	0.881	0.937	17.036	-0.514	-0.514	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.023	0.006	20.047	-0.053	-0.053	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.031	-0.014	19.828	-0.020	-0.020	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.979	0.987	20.811	-0.168	-0.168	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.807	-0.904	19.361	0.305	0.305	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.035	-0.014	15.859	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.059	0.032	12.533	0.027	0.027	0.000	0.000	0.000	0.000
261	A	261	ALA	0	0.026	0.042	16.393	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	262	LYS	1	0.817	0.910	18.513	-0.447	-0.447	0.000	0.000	0.000	0.000
263	A	263	PHE	0	-0.017	-0.037	15.674	0.015	0.015	0.000	0.000	0.000	0.000
264	A	264	GLN	0	0.036	0.014	16.579	0.009	0.009	0.000	0.000	0.000	0.000
265	A	265	LYS	1	0.940	0.978	18.072	-0.222	-0.222	0.000	0.000	0.000	0.000
266	A	266	GLN	0	-0.036	-0.014	19.218	-0.054	-0.054	0.000	0.000	0.000	0.000
267	A	267	SER	0	-0.076	-0.040	14.781	0.046	0.046	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.816	-0.888	16.037	0.119	0.119	0.000	0.000	0.000	0.000
269	A	269	VAL	0	-0.053	-0.026	11.194	-0.051	-0.051	0.000	0.000	0.000	0.000
270	A	270	ASP	-1	-0.773	-0.875	14.407	0.229	0.229	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.010	-0.028	11.397	0.009	0.009	0.000	0.000	0.000	0.000
272	A	272	TYR	0	-0.072	-0.071	12.971	0.044	0.044	0.000	0.000	0.000	0.000
273	A	273	ALA	0	0.048	0.044	14.930	-0.021	-0.021	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.000	0.002	8.283	-0.025	-0.025	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.776	0.858	11.218	-0.349	-0.349	0.000	0.000	0.000	0.000
276	A	276	GLU	-1	-0.949	-0.976	12.587	-0.009	-0.009	0.000	0.000	0.000	0.000
277	A	277	PHE	0	0.023	0.019	10.021	-0.029	-0.029	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.019	-0.005	5.382	0.002	0.002	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.060	-0.040	11.653	-0.035	-0.035	0.000	0.000	0.000	0.000
280	A	280	ASN	0	-0.081	-0.044	15.130	-0.025	-0.025	0.000	0.000	0.000	0.000
281	A	281	PRO	0	0.050	0.057	13.471	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.003	-0.005	15.086	0.023	0.023	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.001	0.007	16.767	-0.056	-0.056	0.000	0.000	0.000	0.000
284	A	284	THR	0	0.007	-0.009	19.102	0.036	0.036	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.783	-0.855	22.260	-0.186	-0.186	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.039	-0.015	24.858	0.024	0.024	0.000	0.000	0.000	0.000
287	A	287	TYR	0	0.026	-0.007	23.018	-0.020	-0.020	0.000	0.000	0.000	0.000
288	A	288	ASN	0	0.004	0.002	26.106	0.018	0.018	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.031	-0.016	24.124	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.021	-0.015	27.971	0.017	0.017	0.000	0.000	0.000	0.000
291	A	291	TRP	0	-0.012	-0.015	25.668	0.002	0.002	0.000	0.000	0.000	0.000
292	A	292	ARG	1	0.891	0.945	30.565	0.198	0.198	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.863	-0.943	33.318	-0.139	-0.139	0.000	0.000	0.000	0.000
294	A	294	PRO	0	-0.002	0.013	33.254	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	295	ASP	-1	-0.820	-0.920	34.543	-0.144	-0.144	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.829	-0.934	35.881	-0.134	-0.134	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.884	-0.946	37.572	-0.125	-0.125	0.000	0.000	0.000	0.000
298	A	298	GLY	0	0.008	0.016	35.823	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.057	-0.042	31.976	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	300	LEU	0	-0.008	-0.008	33.913	-0.006	-0.006	0.000	0.000	0.000	0.000
301	A	301	LYS	1	0.935	0.974	36.494	0.159	0.159	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.046	-0.025	27.518	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.009	-0.022	28.561	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	304	CYS	0	-0.092	-0.028	32.132	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	305	ASP	-1	-0.853	-0.921	35.354	-0.139	-0.139	0.000	0.000	0.000	0.000
306	A	306	GLU	-1	-0.920	-0.955	33.477	-0.190	-0.190	0.000	0.000	0.000	0.000
307	A	307	HIS	1	0.774	0.868	28.160	0.246	0.246	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.759	-0.836	31.424	-0.172	-0.172	0.000	0.000	0.000	0.000
309	A	309	PHE	0	-0.009	-0.008	26.926	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.016	0.008	32.934	0.011	0.011	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.747	-0.890	35.433	-0.123	-0.123	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.830	-0.882	37.867	-0.122	-0.122	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.797	0.861	32.806	0.131	0.131	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.053	0.022	32.212	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.908	0.947	34.439	0.120	0.120	0.000	0.000	0.000	0.000
316	A	316	ASN	0	-0.038	-0.024	36.320	0.002	0.002	0.000	0.000	0.000	0.000
317	A	317	GLY	0	-0.018	-0.011	32.998	0.001	0.001	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.046	0.016	33.700	-0.005	-0.005	0.000	0.000	0.000	0.000
319	A	319	GLU	-1	-0.839	-0.910	35.514	-0.112	-0.112	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.745	0.846	30.260	0.162	0.162	0.000	0.000	0.000	0.000
321	A	321	LEU	0	0.001	0.010	30.391	0.000	0.000	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.822	0.892	33.481	0.122	0.122	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.921	0.967	36.706	0.104	0.104	0.000	0.000	0.000	0.000
324	A	324	ALA	0	0.002	0.003	32.207	0.007	0.007	0.000	0.000	0.000	0.000
325	A	325	ILE	0	0.011	0.007	32.483	0.002	0.002	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.939	0.972	34.588	0.095	0.095	0.000	0.000	0.000	0.000
327	A	327	SER	0	-0.043	-0.036	35.659	0.008	0.008	0.000	0.000	0.000	0.000
328	A	328	GLY	0	-0.021	0.000	33.443	0.005	0.005	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.896	0.940	34.408	0.129	0.129	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.004	0.016	36.978	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	SER	0	-0.019	-0.014	34.280	0.000	0.000	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.048	-0.023	34.136	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	333	LEU	0	-0.017	0.000	36.791	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.831	-0.881	40.552	-0.071	-0.071	0.000	0.000	0.000	0.000
335	A	335	SER	0	-0.006	-0.012	42.046	0.002	0.002	0.000	0.000	0.000	0.000
336	A	336	TRP	0	0.011	0.000	44.642	0.005	0.005	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.004	0.006	45.665	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.835	0.894	41.688	0.075	0.075	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.987	1.004	45.007	0.076	0.076	0.000	0.000	0.000	0.000

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