FMO DATABASE

FMODB ID: 98J62

Calculation Name: 5CHH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CHH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I0P9

Base Structure: X-ray

Registration Date: 2023-09-24

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	315
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4530651.521006
FMO2-HF: Nuclear repulsion	4405261.437424
FMO2-HF: Total energy	-125390.083581
FMO2-MP2: Total energy	-125761.980654

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:5:GLU)

Summations of interaction energy for fragment #1(A:5: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.
-84.875	-81.083	1.552	-1.994	-3.35	0.017

Interaction energy analysis for fragmet #1(A:5:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.943 / q_NPA : -0.983

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	7	ILE	0	0.045	0.030	2.543	-6.933	-3.183	1.553	-1.988	-3.315	0.017
4	A	8	GLN	0	-0.073	-0.047	4.904	-4.798	-4.756	-0.001	-0.006	-0.035	0.000
5	A	9	TYR	0	0.016	0.010	8.569	0.708	0.708	0.000	0.000	0.000	0.000
6	A	10	ASP	-1	-0.758	-0.861	11.410	17.344	17.344	0.000	0.000	0.000	0.000
7	A	11	PHE	0	-0.030	-0.024	14.117	-0.550	-0.550	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.778	-0.883	17.142	13.443	13.443	0.000	0.000	0.000	0.000
9	A	13	TRP	0	0.011	0.012	17.445	-0.630	-0.630	0.000	0.000	0.000	0.000
10	A	14	ARG	1	0.890	0.946	19.390	-13.073	-13.073	0.000	0.000	0.000	0.000
11	A	15	PRO	0	0.001	0.010	21.429	-0.492	-0.492	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.030	0.023	21.189	-0.510	-0.510	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.016	-0.032	21.986	-0.768	-0.768	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.018	0.016	25.320	-0.283	-0.283	0.000	0.000	0.000	0.000
15	A	19	TYR	0	0.073	0.045	27.898	-0.497	-0.497	0.000	0.000	0.000	0.000
16	A	20	LEU	0	-0.011	-0.004	25.854	-0.362	-0.362	0.000	0.000	0.000	0.000
17	A	21	ALA	0	0.011	0.008	29.321	-0.337	-0.337	0.000	0.000	0.000	0.000
18	A	22	VAL	0	-0.047	-0.027	31.049	-0.364	-0.364	0.000	0.000	0.000	0.000
19	A	23	GLN	0	-0.009	-0.011	33.177	-0.481	-0.481	0.000	0.000	0.000	0.000
20	A	24	ARG	1	0.853	0.938	34.157	-8.772	-8.772	0.000	0.000	0.000	0.000
21	A	25	ILE	0	-0.002	0.017	30.803	-0.086	-0.086	0.000	0.000	0.000	0.000
22	A	26	THR	0	-0.002	-0.007	30.014	0.295	0.295	0.000	0.000	0.000	0.000
23	A	27	PRO	0	-0.018	0.003	25.496	-0.175	-0.175	0.000	0.000	0.000	0.000
24	A	28	PRO	0	-0.021	-0.005	24.163	0.231	0.231	0.000	0.000	0.000	0.000
25	A	39	ARG	1	0.926	0.956	6.766	-29.655	-29.655	0.000	0.000	0.000	0.000
26	A	40	LEU	0	-0.052	-0.032	10.933	1.345	1.345	0.000	0.000	0.000	0.000
27	A	41	PRO	0	0.014	0.001	13.005	-1.040	-1.040	0.000	0.000	0.000	0.000
28	A	42	SER	0	-0.014	-0.041	16.206	-1.030	-1.030	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.751	-0.849	15.126	17.428	17.428	0.000	0.000	0.000	0.000
30	A	44	ALA	0	0.044	0.024	18.676	-0.735	-0.735	0.000	0.000	0.000	0.000
31	A	45	LEU	0	-0.022	-0.002	20.441	-0.690	-0.690	0.000	0.000	0.000	0.000
32	A	46	TYR	0	-0.005	-0.030	22.064	-0.729	-0.729	0.000	0.000	0.000	0.000
33	A	47	GLU	-1	-0.869	-0.924	23.017	12.229	12.229	0.000	0.000	0.000	0.000
34	A	48	TRP	0	0.005	-0.003	24.589	-0.462	-0.462	0.000	0.000	0.000	0.000
35	A	49	ILE	0	0.013	0.002	25.775	-0.472	-0.472	0.000	0.000	0.000	0.000
36	A	50	VAL	0	-0.024	-0.007	27.443	-0.475	-0.475	0.000	0.000	0.000	0.000
37	A	51	LEU	0	-0.048	-0.031	27.520	-0.465	-0.465	0.000	0.000	0.000	0.000
38	A	52	ASN	0	-0.104	-0.052	29.993	-0.503	-0.503	0.000	0.000	0.000	0.000
39	A	53	GLY	0	-0.017	0.013	32.766	-0.200	-0.200	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.833	0.885	34.448	-8.310	-8.310	0.000	0.000	0.000	0.000
41	A	55	SER	0	0.009	-0.001	37.682	-0.223	-0.223	0.000	0.000	0.000	0.000
42	A	56	PRO	0	0.030	0.003	36.104	0.188	0.188	0.000	0.000	0.000	0.000
43	A	57	LEU	0	-0.001	0.021	36.332	0.169	0.169	0.000	0.000	0.000	0.000
44	A	58	GLU	-1	-0.784	-0.878	35.493	8.495	8.495	0.000	0.000	0.000	0.000
45	A	59	GLY	0	0.025	0.011	32.440	0.237	0.237	0.000	0.000	0.000	0.000
46	A	60	LEU	0	-0.011	-0.003	32.438	0.259	0.259	0.000	0.000	0.000	0.000
47	A	61	SER	0	0.028	0.021	33.824	0.086	0.086	0.000	0.000	0.000	0.000
48	A	62	LEU	0	-0.045	-0.014	27.332	0.182	0.182	0.000	0.000	0.000	0.000
49	A	63	GLY	0	0.014	-0.005	29.063	0.361	0.361	0.000	0.000	0.000	0.000
50	A	64	GLU	-1	-0.872	-0.905	29.587	8.899	8.899	0.000	0.000	0.000	0.000
51	A	65	HIS	0	-0.034	-0.026	27.909	0.297	0.297	0.000	0.000	0.000	0.000
52	A	66	TYR	0	-0.103	-0.068	22.375	0.337	0.337	0.000	0.000	0.000	0.000
53	A	67	ARG	1	0.861	0.903	24.851	-11.846	-11.846	0.000	0.000	0.000	0.000
54	A	68	LEU	0	0.078	0.028	25.556	0.540	0.540	0.000	0.000	0.000	0.000
55	A	69	SER	0	0.006	-0.010	24.338	0.183	0.183	0.000	0.000	0.000	0.000
56	A	70	ASP	-1	-0.813	-0.868	21.587	13.033	13.033	0.000	0.000	0.000	0.000
57	A	71	TYR	0	0.025	0.005	20.245	0.910	0.910	0.000	0.000	0.000	0.000
58	A	72	GLY	0	-0.001	0.004	18.777	0.507	0.507	0.000	0.000	0.000	0.000
59	A	73	VAL	0	-0.019	-0.023	17.648	-0.547	-0.547	0.000	0.000	0.000	0.000
60	A	74	ALA	0	0.007	0.004	19.831	-0.475	-0.475	0.000	0.000	0.000	0.000
61	A	75	GLY	0	0.060	0.031	21.451	-0.556	-0.556	0.000	0.000	0.000	0.000
62	A	76	LEU	0	0.007	0.009	23.389	-0.428	-0.428	0.000	0.000	0.000	0.000
63	A	77	ALA	0	-0.020	-0.009	23.410	-0.430	-0.430	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.018	-0.011	25.354	-0.373	-0.373	0.000	0.000	0.000	0.000
65	A	79	GLN	0	0.001	0.003	27.658	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	80	SER	0	-0.008	0.001	27.493	-0.243	-0.243	0.000	0.000	0.000	0.000
67	A	81	ALA	0	-0.019	-0.008	29.687	-0.182	-0.182	0.000	0.000	0.000	0.000
68	A	82	GLY	0	0.039	0.014	31.168	-0.161	-0.161	0.000	0.000	0.000	0.000
69	A	83	THR	0	0.050	0.024	34.509	-0.188	-0.188	0.000	0.000	0.000	0.000
70	A	84	VAL	0	0.072	0.035	34.219	0.373	0.373	0.000	0.000	0.000	0.000
71	A	85	GLY	0	0.023	0.018	34.227	0.216	0.216	0.000	0.000	0.000	0.000
72	A	86	GLU	-1	-0.908	-0.944	30.947	9.657	9.657	0.000	0.000	0.000	0.000
73	A	87	ALA	0	0.022	0.000	29.845	0.447	0.447	0.000	0.000	0.000	0.000
74	A	88	LEU	0	0.038	0.009	29.458	0.418	0.418	0.000	0.000	0.000	0.000
75	A	89	GLN	0	-0.104	-0.043	29.336	0.170	0.170	0.000	0.000	0.000	0.000
76	A	90	LEU	0	-0.013	-0.012	25.132	0.469	0.469	0.000	0.000	0.000	0.000
77	A	91	ILE	0	0.011	0.024	25.107	0.578	0.578	0.000	0.000	0.000	0.000
78	A	92	LYS	1	0.881	0.931	26.078	-9.550	-9.550	0.000	0.000	0.000	0.000
79	A	93	THR	0	-0.135	-0.067	21.870	0.446	0.446	0.000	0.000	0.000	0.000
80	A	94	ASN	0	0.005	-0.015	21.844	0.544	0.544	0.000	0.000	0.000	0.000
81	A	95	MET	0	-0.081	-0.049	17.401	1.110	1.110	0.000	0.000	0.000	0.000
82	A	96	LEU	0	0.042	0.031	19.031	0.675	0.675	0.000	0.000	0.000	0.000
83	A	97	LEU	0	-0.034	-0.003	18.537	0.607	0.607	0.000	0.000	0.000	0.000
84	A	98	PHE	0	0.099	0.049	19.253	0.599	0.599	0.000	0.000	0.000	0.000
85	A	99	ARG	1	0.874	0.953	14.257	-17.506	-17.506	0.000	0.000	0.000	0.000
86	A	100	LYS	1	0.788	0.871	14.608	-17.633	-17.633	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.782	-0.891	19.190	12.866	12.866	0.000	0.000	0.000	0.000
88	A	102	ILE	0	-0.022	0.011	22.938	-0.590	-0.590	0.000	0.000	0.000	0.000
89	A	103	ARG	1	0.754	0.849	23.282	-9.878	-9.878	0.000	0.000	0.000	0.000
90	A	104	GLY	0	-0.023	-0.024	24.924	0.214	0.214	0.000	0.000	0.000	0.000
91	A	105	ILE	0	-0.016	-0.001	26.232	-0.186	-0.186	0.000	0.000	0.000	0.000
92	A	106	ALA	0	-0.060	-0.024	28.869	0.086	0.086	0.000	0.000	0.000	0.000
93	A	107	VAL	0	0.026	0.000	31.887	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	108	ARG	1	0.823	0.898	34.664	-8.445	-8.445	0.000	0.000	0.000	0.000
95	A	109	ARG	1	0.879	0.911	38.096	-7.581	-7.581	0.000	0.000	0.000	0.000
96	A	110	SER	0	-0.015	-0.018	40.962	-0.074	-0.074	0.000	0.000	0.000	0.000
97	A	111	SER	0	-0.031	-0.017	44.501	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	112	CYS	0	-0.048	-0.042	47.296	-0.196	-0.196	0.000	0.000	0.000	0.000
99	A	113	ASP	-1	-0.858	-0.900	47.323	6.267	6.267	0.000	0.000	0.000	0.000
100	A	114	THR	0	-0.017	-0.009	44.120	0.088	0.088	0.000	0.000	0.000	0.000
101	A	115	VAL	0	-0.028	-0.001	38.024	0.036	0.036	0.000	0.000	0.000	0.000
102	A	116	ASP	-1	-0.815	-0.868	39.080	7.544	7.544	0.000	0.000	0.000	0.000
103	A	117	VAL	0	-0.023	-0.019	32.969	0.186	0.186	0.000	0.000	0.000	0.000
104	A	118	ASP	-1	-0.810	-0.850	33.981	8.342	8.342	0.000	0.000	0.000	0.000
105	A	119	ILE	0	-0.013	-0.023	28.480	0.350	0.350	0.000	0.000	0.000	0.000
106	A	120	ASP	-1	-0.785	-0.864	29.136	9.770	9.770	0.000	0.000	0.000	0.000
107	A	121	LEU	0	-0.044	-0.026	27.378	0.427	0.427	0.000	0.000	0.000	0.000
108	A	122	GLN	0	-0.013	-0.014	21.964	-0.560	-0.560	0.000	0.000	0.000	0.000
109	A	123	ASP	-1	-0.891	-0.931	25.937	9.943	9.943	0.000	0.000	0.000	0.000
110	A	124	LYS	1	0.848	0.927	22.809	-12.139	-12.139	0.000	0.000	0.000	0.000
111	A	125	PRO	0	-0.013	0.003	26.610	-0.377	-0.377	0.000	0.000	0.000	0.000
112	A	126	ASP	-1	-0.863	-0.943	26.608	10.701	10.701	0.000	0.000	0.000	0.000
113	A	127	TRP	0	-0.047	-0.035	24.410	-0.287	-0.287	0.000	0.000	0.000	0.000
114	A	128	PRO	0	0.035	0.013	30.447	-0.241	-0.241	0.000	0.000	0.000	0.000
115	A	129	GLN	0	0.014	-0.010	33.818	0.092	0.092	0.000	0.000	0.000	0.000
116	A	130	SER	0	0.029	0.016	35.875	0.076	0.076	0.000	0.000	0.000	0.000
117	A	131	ALA	0	0.098	0.049	30.880	0.029	0.029	0.000	0.000	0.000	0.000
118	A	132	ARG	1	0.844	0.922	30.811	-9.044	-9.044	0.000	0.000	0.000	0.000
119	A	133	LEU	0	-0.003	-0.004	32.373	0.094	0.094	0.000	0.000	0.000	0.000
120	A	134	TYR	0	0.001	0.012	30.317	0.095	0.095	0.000	0.000	0.000	0.000
121	A	135	HIS	0	0.033	0.031	25.361	0.025	0.025	0.000	0.000	0.000	0.000
122	A	136	ALA	0	0.009	0.005	30.017	0.153	0.153	0.000	0.000	0.000	0.000
123	A	137	ASN	0	0.022	-0.003	32.082	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	138	VAL	0	0.004	0.017	27.551	-0.073	-0.073	0.000	0.000	0.000	0.000
125	A	139	LEU	0	-0.015	-0.012	25.920	0.079	0.079	0.000	0.000	0.000	0.000
126	A	140	ALA	0	-0.001	0.007	29.397	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	141	SER	0	-0.007	-0.014	32.463	-0.090	-0.090	0.000	0.000	0.000	0.000
128	A	142	ALA	0	0.018	0.007	27.619	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.038	-0.018	29.752	0.109	0.109	0.000	0.000	0.000	0.000
130	A	144	TYR	0	-0.022	-0.026	30.777	-0.052	-0.052	0.000	0.000	0.000	0.000
131	A	145	ALA	0	0.009	0.012	31.003	-0.176	-0.176	0.000	0.000	0.000	0.000
132	A	146	VAL	0	-0.020	-0.013	27.843	-0.035	-0.035	0.000	0.000	0.000	0.000
133	A	147	PHE	0	-0.007	-0.014	31.163	-0.059	-0.059	0.000	0.000	0.000	0.000
134	A	148	ARG	1	0.854	0.892	33.879	-8.907	-8.907	0.000	0.000	0.000	0.000
135	A	149	ASP	-1	-0.847	-0.889	33.011	8.884	8.884	0.000	0.000	0.000	0.000
136	A	150	LEU	0	-0.096	-0.047	30.461	0.097	0.097	0.000	0.000	0.000	0.000
137	A	151	LEU	0	-0.070	-0.040	31.977	-0.030	-0.030	0.000	0.000	0.000	0.000
138	A	152	LEU	0	0.000	0.017	36.154	-0.110	-0.110	0.000	0.000	0.000	0.000
139	A	153	GLY	0	0.006	0.000	39.183	-0.167	-0.167	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.926	-0.957	40.895	6.878	6.878	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.047	-0.016	43.331	-0.173	-0.173	0.000	0.000	0.000	0.000
142	A	156	GLU	-1	-0.934	-0.968	42.808	6.837	6.837	0.000	0.000	0.000	0.000
143	A	157	LEU	0	-0.076	-0.039	38.809	0.059	0.059	0.000	0.000	0.000	0.000
144	A	158	VAL	0	0.041	0.014	42.148	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	159	ARG	1	0.890	0.942	43.084	-7.106	-7.106	0.000	0.000	0.000	0.000
146	A	160	LEU	0	0.000	0.018	36.920	0.196	0.196	0.000	0.000	0.000	0.000
147	A	161	ARG	1	0.807	0.895	36.261	-8.281	-8.281	0.000	0.000	0.000	0.000
148	A	162	LEU	0	-0.012	-0.008	36.162	0.302	0.302	0.000	0.000	0.000	0.000
149	A	163	PRO	0	-0.013	-0.018	34.419	-0.183	-0.183	0.000	0.000	0.000	0.000
150	A	164	GLU	-1	-0.821	-0.913	37.567	7.068	7.068	0.000	0.000	0.000	0.000
151	A	165	ARG	1	0.795	0.883	37.080	-7.848	-7.848	0.000	0.000	0.000	0.000
152	A	166	ASN	0	-0.018	0.003	42.452	-0.147	-0.147	0.000	0.000	0.000	0.000
153	A	167	GLY	0	0.024	-0.001	45.377	0.087	0.087	0.000	0.000	0.000	0.000
154	A	168	ASP	-1	-0.835	-0.894	46.466	6.260	6.260	0.000	0.000	0.000	0.000
155	A	169	VAL	0	0.075	0.032	45.354	0.151	0.151	0.000	0.000	0.000	0.000
156	A	170	ARG	1	0.892	0.937	45.513	-6.069	-6.069	0.000	0.000	0.000	0.000
157	A	171	ALA	0	-0.020	-0.015	43.931	0.031	0.031	0.000	0.000	0.000	0.000
158	A	172	TYR	0	0.001	-0.001	38.763	0.250	0.250	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.827	-0.917	42.472	6.681	6.681	0.000	0.000	0.000	0.000
160	A	174	GLU	-1	-0.874	-0.917	45.138	6.519	6.519	0.000	0.000	0.000	0.000
161	A	175	TYR	0	-0.131	-0.087	35.842	0.057	0.057	0.000	0.000	0.000	0.000
162	A	176	PHE	0	0.006	-0.027	36.083	0.102	0.102	0.000	0.000	0.000	0.000
163	A	177	ARG	1	0.780	0.887	41.113	-6.771	-6.771	0.000	0.000	0.000	0.000
164	A	178	VAL	0	0.042	0.047	42.371	-0.107	-0.107	0.000	0.000	0.000	0.000
165	A	179	PRO	0	0.007	0.000	45.058	0.039	0.039	0.000	0.000	0.000	0.000
166	A	180	VAL	0	-0.051	-0.026	41.363	0.209	0.209	0.000	0.000	0.000	0.000
167	A	181	TYR	0	-0.022	-0.016	43.192	-0.116	-0.116	0.000	0.000	0.000	0.000
168	A	182	PHE	0	-0.031	-0.020	41.285	0.222	0.222	0.000	0.000	0.000	0.000
169	A	183	ALA	0	0.060	0.026	41.136	-0.194	-0.194	0.000	0.000	0.000	0.000
170	A	184	GLY	0	-0.023	0.010	40.006	0.174	0.174	0.000	0.000	0.000	0.000
171	A	185	ALA	0	0.008	-0.004	34.540	0.098	0.098	0.000	0.000	0.000	0.000
172	A	186	GLY	0	0.017	0.015	32.576	-0.054	-0.054	0.000	0.000	0.000	0.000
173	A	187	ILE	0	-0.030	-0.016	31.560	-0.197	-0.197	0.000	0.000	0.000	0.000
174	A	188	THR	0	-0.018	-0.028	34.644	0.120	0.120	0.000	0.000	0.000	0.000
175	A	189	PHE	0	0.003	0.002	33.364	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	190	THR	0	-0.013	-0.030	37.818	0.041	0.041	0.000	0.000	0.000	0.000
177	A	191	LEU	0	-0.005	-0.003	36.669	-0.078	-0.078	0.000	0.000	0.000	0.000
178	A	192	PRO	0	0.085	0.045	41.170	-0.070	-0.070	0.000	0.000	0.000	0.000
179	A	193	GLU	-1	-0.823	-0.897	42.200	7.351	7.351	0.000	0.000	0.000	0.000
180	A	194	GLU	-1	-0.847	-0.936	42.490	6.941	6.941	0.000	0.000	0.000	0.000
181	A	195	LEU	0	0.020	0.011	39.830	0.069	0.069	0.000	0.000	0.000	0.000
182	A	196	LEU	0	-0.099	-0.052	37.551	0.224	0.224	0.000	0.000	0.000	0.000
183	A	197	GLU	-1	-0.974	-0.987	38.494	7.142	7.142	0.000	0.000	0.000	0.000
184	A	198	ALA	0	-0.005	0.011	40.564	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	199	GLU	-1	-0.953	-0.989	38.855	7.880	7.880	0.000	0.000	0.000	0.000
186	A	200	ILE	0	-0.039	-0.008	32.786	-0.033	-0.033	0.000	0.000	0.000	0.000
187	A	201	ALA	0	0.035	0.010	36.597	0.021	0.021	0.000	0.000	0.000	0.000
188	A	202	THR	0	-0.085	-0.063	32.497	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	203	ALA	0	0.005	0.034	33.238	0.305	0.305	0.000	0.000	0.000	0.000
190	A	204	ASN	0	-0.006	-0.026	31.669	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	205	SER	0	0.100	0.040	31.165	0.381	0.381	0.000	0.000	0.000	0.000
192	A	206	ALA	0	0.017	0.005	30.733	0.285	0.285	0.000	0.000	0.000	0.000
193	A	207	VAL	0	-0.005	-0.012	26.925	0.440	0.440	0.000	0.000	0.000	0.000
194	A	208	PHE	0	0.031	0.055	26.449	0.624	0.624	0.000	0.000	0.000	0.000
195	A	209	GLN	0	0.045	0.001	25.958	0.958	0.958	0.000	0.000	0.000	0.000
196	A	210	ALA	0	-0.027	-0.005	24.487	0.530	0.530	0.000	0.000	0.000	0.000
197	A	211	SER	0	0.012	-0.016	22.220	0.823	0.823	0.000	0.000	0.000	0.000
198	A	212	LEU	0	-0.041	-0.021	21.178	0.832	0.832	0.000	0.000	0.000	0.000
199	A	213	ALA	0	-0.036	0.000	20.582	0.701	0.701	0.000	0.000	0.000	0.000
200	A	214	LEU	0	-0.018	-0.013	18.087	0.996	0.996	0.000	0.000	0.000	0.000
201	A	215	GLY	0	0.038	0.040	16.562	1.171	1.171	0.000	0.000	0.000	0.000
202	A	216	SER	0	0.025	0.003	12.871	0.111	0.111	0.000	0.000	0.000	0.000
203	A	217	LYS	1	0.947	0.950	11.429	-19.234	-19.234	0.000	0.000	0.000	0.000
204	A	218	ALA	0	-0.019	0.000	13.562	-0.940	-0.940	0.000	0.000	0.000	0.000
205	A	219	PHE	0	0.095	0.050	15.392	-0.558	-0.558	0.000	0.000	0.000	0.000
206	A	220	ASN	0	0.018	0.000	17.803	-1.353	-1.353	0.000	0.000	0.000	0.000
207	A	221	THR	0	-0.056	-0.021	17.634	-0.725	-0.725	0.000	0.000	0.000	0.000
208	A	222	ARG	1	0.912	0.956	16.627	-15.308	-15.308	0.000	0.000	0.000	0.000
209	A	223	VAL	0	0.063	0.030	21.835	-0.509	-0.509	0.000	0.000	0.000	0.000
210	A	224	THR	0	-0.040	-0.026	22.871	-0.521	-0.521	0.000	0.000	0.000	0.000
211	A	225	ARG	1	0.833	0.899	24.577	-10.806	-10.806	0.000	0.000	0.000	0.000
212	A	226	GLU	-1	-0.815	-0.872	25.374	10.190	10.190	0.000	0.000	0.000	0.000
213	A	227	MET	0	-0.003	-0.008	26.264	-0.303	-0.303	0.000	0.000	0.000	0.000
214	A	228	GLY	0	0.010	0.018	29.534	-0.284	-0.284	0.000	0.000	0.000	0.000
215	A	229	GLY	0	0.005	0.012	28.542	-0.213	-0.213	0.000	0.000	0.000	0.000
216	A	230	TYR	0	-0.020	-0.052	21.221	0.317	0.317	0.000	0.000	0.000	0.000
217	A	231	ARG	1	0.855	0.917	27.873	-8.135	-8.135	0.000	0.000	0.000	0.000
218	A	232	GLN	0	0.074	0.044	31.447	-0.230	-0.230	0.000	0.000	0.000	0.000
219	A	233	ARG	1	0.837	0.917	22.329	-12.182	-12.182	0.000	0.000	0.000	0.000
220	A	234	ILE	0	-0.046	-0.036	27.871	0.148	0.148	0.000	0.000	0.000	0.000
221	A	235	VAL	0	0.005	0.013	29.955	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	236	ALA	0	0.094	0.050	30.867	-0.059	-0.059	0.000	0.000	0.000	0.000
223	A	237	LEU	0	-0.091	-0.031	26.786	0.187	0.187	0.000	0.000	0.000	0.000
224	A	238	LEU	0	-0.021	-0.037	30.649	-0.042	-0.042	0.000	0.000	0.000	0.000
225	A	239	GLU	-1	-0.895	-0.945	33.584	8.178	8.178	0.000	0.000	0.000	0.000
226	A	240	VAL	0	-0.006	0.007	31.370	-0.137	-0.137	0.000	0.000	0.000	0.000
227	A	241	LEU	0	-0.070	-0.028	30.179	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	242	GLN	0	0.034	0.010	34.472	-0.303	-0.303	0.000	0.000	0.000	0.000
229	A	243	ASP	-1	-0.870	-0.934	37.673	8.093	8.093	0.000	0.000	0.000	0.000
230	A	244	ARG	1	0.853	0.934	33.582	-8.927	-8.927	0.000	0.000	0.000	0.000
231	A	245	TYR	0	0.024	-0.006	34.742	0.094	0.094	0.000	0.000	0.000	0.000
232	A	246	PRO	0	0.015	0.028	29.290	0.025	0.025	0.000	0.000	0.000	0.000
233	A	247	SER	0	0.050	0.030	28.563	-0.062	-0.062	0.000	0.000	0.000	0.000
234	A	248	ILE	0	0.072	0.029	26.188	0.292	0.292	0.000	0.000	0.000	0.000
235	A	249	ALA	0	0.018	0.013	24.224	0.404	0.404	0.000	0.000	0.000	0.000
236	A	250	TRP	0	-0.032	-0.011	23.358	0.663	0.663	0.000	0.000	0.000	0.000
237	A	251	VAL	0	0.084	0.040	24.001	0.432	0.432	0.000	0.000	0.000	0.000
238	A	252	ALA	0	-0.004	-0.014	21.769	0.257	0.257	0.000	0.000	0.000	0.000
239	A	253	ARG	1	0.877	0.935	19.374	-12.971	-12.971	0.000	0.000	0.000	0.000
240	A	254	GLN	0	0.001	0.007	19.573	0.863	0.863	0.000	0.000	0.000	0.000
241	A	255	LEU	0	0.011	0.018	21.487	0.132	0.132	0.000	0.000	0.000	0.000
242	A	256	LYS	1	0.824	0.927	15.196	-17.018	-17.018	0.000	0.000	0.000	0.000
243	A	257	VAL	0	-0.030	-0.008	16.450	0.810	0.810	0.000	0.000	0.000	0.000
244	A	258	THR	0	0.034	0.017	16.741	-0.197	-0.197	0.000	0.000	0.000	0.000
245	A	259	GLU	-1	-0.714	-0.869	19.389	10.890	10.890	0.000	0.000	0.000	0.000
246	A	260	ARG	1	0.944	0.977	18.039	-13.900	-13.900	0.000	0.000	0.000	0.000
247	A	261	THR	0	-0.038	-0.025	19.590	-0.272	-0.272	0.000	0.000	0.000	0.000
248	A	262	LEU	0	0.024	0.021	22.206	-0.244	-0.244	0.000	0.000	0.000	0.000
249	A	263	ARG	1	0.849	0.896	24.495	-10.767	-10.767	0.000	0.000	0.000	0.000
250	A	264	ARG	1	0.926	0.981	25.021	-10.911	-10.911	0.000	0.000	0.000	0.000
251	A	265	ARG	1	0.982	0.989	19.763	-12.869	-12.869	0.000	0.000	0.000	0.000
252	A	266	LEU	0	-0.023	-0.006	26.870	-0.195	-0.195	0.000	0.000	0.000	0.000
253	A	267	ALA	0	0.030	0.020	29.888	-0.269	-0.269	0.000	0.000	0.000	0.000
254	A	268	ASP	-1	-0.917	-0.965	27.296	9.941	9.941	0.000	0.000	0.000	0.000
255	A	269	GLU	-1	-0.836	-0.902	28.831	9.709	9.709	0.000	0.000	0.000	0.000
256	A	270	GLY	0	-0.003	0.013	32.375	-0.211	-0.211	0.000	0.000	0.000	0.000
257	A	271	THR	0	-0.058	-0.059	32.771	-0.156	-0.156	0.000	0.000	0.000	0.000
258	A	272	ASN	0	-0.008	-0.015	32.554	0.241	0.241	0.000	0.000	0.000	0.000
259	A	273	TYR	0	0.022	-0.026	30.270	-0.036	-0.036	0.000	0.000	0.000	0.000
260	A	274	ARG	1	0.872	0.941	32.433	-8.228	-8.228	0.000	0.000	0.000	0.000
261	A	275	GLU	-1	-0.790	-0.871	35.930	7.776	7.776	0.000	0.000	0.000	0.000
262	A	276	VAL	0	0.018	0.009	32.812	-0.117	-0.117	0.000	0.000	0.000	0.000
263	A	277	LEU	0	-0.021	-0.015	33.538	-0.100	-0.100	0.000	0.000	0.000	0.000
264	A	278	ASP	-1	-0.785	-0.881	36.208	7.508	7.508	0.000	0.000	0.000	0.000
265	A	279	LEU	0	-0.021	0.005	38.332	-0.187	-0.187	0.000	0.000	0.000	0.000
266	A	280	VAL	0	0.039	0.025	36.206	-0.143	-0.143	0.000	0.000	0.000	0.000
267	A	281	ARG	1	0.768	0.866	38.321	-7.777	-7.777	0.000	0.000	0.000	0.000
268	A	282	HIS	0	-0.001	0.005	41.604	-0.125	-0.125	0.000	0.000	0.000	0.000
269	A	283	ASP	-1	-0.848	-0.925	42.720	6.779	6.779	0.000	0.000	0.000	0.000
270	A	284	ARG	1	0.879	0.934	37.301	-8.152	-8.152	0.000	0.000	0.000	0.000
271	A	285	ALA	0	0.006	-0.010	44.144	-0.113	-0.113	0.000	0.000	0.000	0.000
272	A	286	ARG	1	0.804	0.909	45.638	-6.830	-6.830	0.000	0.000	0.000	0.000
273	A	287	GLN	0	-0.003	0.003	45.531	-0.149	-0.149	0.000	0.000	0.000	0.000
274	A	288	LEU	0	-0.006	-0.006	45.293	-0.107	-0.107	0.000	0.000	0.000	0.000
275	A	289	LEU	0	-0.055	-0.029	49.763	-0.099	-0.099	0.000	0.000	0.000	0.000
276	A	290	ARG	1	0.957	0.975	52.617	-5.828	-5.828	0.000	0.000	0.000	0.000
277	A	291	ASP	-1	-0.839	-0.904	52.783	5.821	5.821	0.000	0.000	0.000	0.000
278	A	292	GLU	-1	-0.843	-0.919	54.662	5.400	5.400	0.000	0.000	0.000	0.000
279	A	293	ARG	1	0.851	0.919	54.882	-5.708	-5.708	0.000	0.000	0.000	0.000
280	A	294	LEU	0	-0.022	0.019	49.963	0.036	0.036	0.000	0.000	0.000	0.000
281	A	295	ARG	1	0.861	0.899	53.873	-5.880	-5.880	0.000	0.000	0.000	0.000
282	A	296	ILE	0	0.000	-0.024	52.375	0.121	0.121	0.000	0.000	0.000	0.000
283	A	297	GLU	-1	-0.852	-0.900	50.949	6.042	6.042	0.000	0.000	0.000	0.000
284	A	298	GLU	-1	-0.756	-0.882	49.002	6.179	6.179	0.000	0.000	0.000	0.000
285	A	299	VAL	0	-0.054	-0.025	47.589	0.167	0.167	0.000	0.000	0.000	0.000
286	A	300	ALA	0	-0.010	-0.004	46.464	0.147	0.147	0.000	0.000	0.000	0.000
287	A	301	GLU	-1	-0.891	-0.939	44.463	6.959	6.959	0.000	0.000	0.000	0.000
288	A	302	ARG	1	0.952	0.984	42.891	-6.465	-6.465	0.000	0.000	0.000	0.000
289	A	303	LEU	0	-0.002	0.022	41.997	0.181	0.181	0.000	0.000	0.000	0.000
290	A	304	GLY	0	0.000	0.002	39.766	0.155	0.155	0.000	0.000	0.000	0.000
291	A	305	TYR	0	-0.090	-0.049	40.470	0.151	0.151	0.000	0.000	0.000	0.000
292	A	306	MET	0	-0.004	-0.007	40.164	0.031	0.031	0.000	0.000	0.000	0.000
293	A	307	ASP	-1	-0.714	-0.815	44.127	6.340	6.340	0.000	0.000	0.000	0.000
294	A	308	THR	0	0.035	0.010	47.567	0.019	0.019	0.000	0.000	0.000	0.000
295	A	309	SER	0	-0.054	-0.038	50.232	-0.102	-0.102	0.000	0.000	0.000	0.000
296	A	310	SER	0	-0.075	-0.067	45.198	0.027	0.027	0.000	0.000	0.000	0.000
297	A	311	PHE	0	0.025	0.020	46.418	0.050	0.050	0.000	0.000	0.000	0.000
298	A	312	ARG	1	0.899	0.945	47.431	-5.790	-5.790	0.000	0.000	0.000	0.000
299	A	313	HIS	0	0.006	-0.001	48.549	-0.047	-0.047	0.000	0.000	0.000	0.000
300	A	314	ALA	0	-0.044	-0.011	44.680	0.003	0.003	0.000	0.000	0.000	0.000
301	A	315	PHE	0	0.064	0.027	46.601	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	316	ARG	1	0.928	0.962	48.693	-5.663	-5.663	0.000	0.000	0.000	0.000
303	A	317	ARG	1	0.884	0.937	44.923	-6.656	-6.656	0.000	0.000	0.000	0.000
304	A	318	TRP	0	-0.046	-0.025	42.777	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	319	THR	0	0.003	0.005	47.439	0.015	0.015	0.000	0.000	0.000	0.000
306	A	320	GLY	0	-0.006	0.008	51.036	-0.107	-0.107	0.000	0.000	0.000	0.000
307	A	321	GLN	0	-0.019	-0.009	53.553	-0.167	-0.167	0.000	0.000	0.000	0.000
308	A	322	CYS	0	0.001	-0.005	53.681	0.147	0.147	0.000	0.000	0.000	0.000
309	A	323	ALA	0	0.042	0.019	52.047	-0.052	-0.052	0.000	0.000	0.000	0.000
310	A	324	ASN	0	0.044	0.008	54.016	0.076	0.076	0.000	0.000	0.000	0.000
311	A	325	ASP	-1	-0.851	-0.907	57.461	5.188	5.188	0.000	0.000	0.000	0.000
312	A	326	TYR	0	0.001	-0.016	52.274	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	327	ARG	1	0.760	0.871	54.601	-5.641	-5.641	0.000	0.000	0.000	0.000
314	A	328	GLN	0	-0.053	-0.022	57.379	-0.109	-0.109	0.000	0.000	0.000	0.000
315	A	329	ALA	0	-0.042	-0.001	57.593	-0.079	-0.079	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLU)