FMO DATABASE

FMODB ID: G5131

Calculation Name: 3EGO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EGO

Chain ID: A

ChEMBL ID:

UniProt ID: O34661

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4157331.818439
FMO2-HF: Nuclear repulsion	4043864.183879
FMO2-HF: Total energy	-113467.63456
FMO2-MP2: Total energy	-113800.859895

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:0:SER)

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.
-29.427	-29.417	20.5	-10.211	-10.299	-0.062

Interaction energy analysis for fragmet #1(A:0:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.032

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	LYS	1	0.869	0.926	3.893	5.976	7.866	0.004	-0.962	-0.932	0.004
4	A	3	ILE	0	-0.019	-0.008	6.058	0.395	0.395	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.069	0.023	8.461	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.049	-0.025	11.495	0.084	0.084	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.046	0.020	13.908	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.038	0.008	17.406	0.042	0.042	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.046	0.029	18.024	0.009	0.009	0.000	0.000	0.000	0.000
10	A	9	GLY	0	0.028	0.009	20.038	0.010	0.010	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.003	-0.012	20.453	0.002	0.002	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.076	0.039	19.119	0.018	0.018	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.059	0.047	17.103	0.026	0.026	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.008	-0.008	15.684	0.023	0.023	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.005	0.007	15.652	0.038	0.038	0.000	0.000	0.000	0.000
16	A	15	CYS	0	-0.039	-0.027	14.153	0.055	0.055	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.013	0.006	11.457	0.100	0.100	0.000	0.000	0.000	0.000
18	A	17	TYR	0	0.021	0.010	10.658	0.145	0.145	0.000	0.000	0.000	0.000
19	A	18	TYR	0	0.014	-0.012	11.186	0.140	0.140	0.000	0.000	0.000	0.000
20	A	19	LEU	0	0.001	0.004	8.591	0.119	0.119	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.049	-0.042	6.645	0.572	0.572	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.060	-0.023	6.910	0.214	0.214	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.062	-0.031	5.932	-0.247	-0.247	0.000	0.000	0.000	0.000
24	A	23	HIS	0	0.005	0.014	2.836	-0.734	0.624	0.475	-0.641	-1.192	0.003
25	A	24	ASP	-1	-0.795	-0.872	1.870	-32.407	-35.846	19.923	-8.650	-7.834	-0.071
26	A	25	VAL	0	-0.037	-0.015	3.331	-1.248	-1.047	0.098	0.042	-0.341	0.002
27	A	26	THR	0	-0.021	-0.025	7.122	-0.475	-0.475	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.021	-0.006	10.203	0.101	0.101	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.004	0.021	13.801	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.044	-0.025	16.578	0.070	0.070	0.000	0.000	0.000	0.000
31	A	30	ARG	1	0.970	0.976	19.823	0.128	0.128	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.736	0.809	22.610	0.118	0.118	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.096	0.043	22.305	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.861	-0.909	22.224	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.038	-0.032	19.790	0.000	0.000	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.014	0.014	17.953	0.004	0.004	0.000	0.000	0.000	0.000
37	A	36	ALA	0	0.016	-0.001	17.724	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.024	0.027	19.352	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	ILE	0	0.006	-0.007	14.320	0.018	0.018	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.035	-0.008	12.465	-0.065	-0.065	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.049	-0.031	15.732	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.911	-0.946	18.403	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.060	0.043	14.831	0.041	0.041	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.025	-0.014	12.903	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.830	0.903	15.944	0.010	0.010	0.000	0.000	0.000	0.000
46	A	45	LEU	0	-0.014	-0.003	17.134	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	46	TYR	0	-0.073	-0.055	19.330	0.007	0.007	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.859	0.904	19.952	-0.256	-0.256	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.006	0.008	23.727	0.005	0.005	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.027	-0.011	26.742	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.862	-0.924	22.328	0.231	0.231	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.888	-0.940	22.198	0.077	0.077	0.000	0.000	0.000	0.000
53	A	52	PHE	0	-0.044	-0.004	16.937	0.018	0.018	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.838	0.889	14.984	-0.069	-0.069	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.011	0.015	11.076	0.048	0.048	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.849	-0.909	11.228	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	56	CYS	0	-0.032	-0.015	9.066	0.060	0.060	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.011	0.025	8.675	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.028	-0.020	10.820	0.120	0.120	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.759	-0.843	14.094	-0.578	-0.578	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.078	-0.056	16.583	0.055	0.055	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.103	-0.056	18.747	0.057	0.057	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.012	-0.002	15.722	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	63	ASN	0	-0.029	-0.015	15.767	0.083	0.083	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.027	-0.026	11.086	-0.141	-0.141	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.869	-0.917	11.923	-0.660	-0.660	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.020	-0.029	8.985	-0.299	-0.299	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.823	-0.882	6.771	-2.130	-2.130	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.019	-0.010	9.731	0.263	0.263	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.019	0.022	11.341	-0.056	-0.056	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.022	0.010	12.949	0.062	0.062	0.000	0.000	0.000	0.000
72	A	71	VAL	0	-0.014	-0.001	15.669	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.030	-0.031	17.905	0.031	0.031	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.050	-0.009	20.695	0.010	0.010	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.872	0.936	23.484	0.037	0.037	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.099	0.034	27.238	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	76	HIS	0	-0.044	-0.034	28.993	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.015	-0.010	25.235	0.003	0.003	0.000	0.000	0.000	0.000
79	A	78	LEU	0	0.011	0.027	24.082	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	79	GLN	0	0.061	0.035	26.155	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	80	SER	0	-0.011	-0.009	25.893	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.017	0.003	20.935	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	82	PHE	0	0.030	0.007	23.096	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	83	SER	0	0.009	-0.009	25.069	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.066	-0.036	21.391	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.004	-0.007	18.716	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.877	-0.910	21.707	-0.202	-0.202	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.754	0.865	22.449	0.227	0.227	0.000	0.000	0.000	0.000
89	A	88	ILE	0	-0.001	0.019	16.621	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.022	0.017	16.636	0.055	0.055	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.875	0.941	17.226	0.332	0.332	0.000	0.000	0.000	0.000
92	A	91	THR	0	-0.003	-0.037	12.939	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.013	0.019	12.369	0.111	0.111	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.013	0.004	15.166	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.016	0.016	15.726	0.034	0.034	0.000	0.000	0.000	0.000
96	A	95	PHE	0	0.006	-0.007	18.093	0.003	0.003	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.007	-0.009	17.648	0.019	0.019	0.000	0.000	0.000	0.000
98	A	97	GLN	0	-0.036	-0.025	21.758	0.002	0.002	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.003	-0.006	25.002	0.016	0.016	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.039	-0.036	27.709	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	100	MET	0	-0.013	0.003	29.239	0.004	0.004	0.000	0.000	0.000	0.000
102	A	101	GLY	0	-0.017	0.006	31.211	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	102	HIS	0	0.042	0.018	25.908	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	103	ILE	0	-0.025	-0.008	27.896	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	104	HIS	0	-0.082	-0.067	30.513	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.877	-0.943	29.514	-0.084	-0.084	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.030	-0.020	24.886	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.801	0.913	28.955	0.040	0.040	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.889	-0.930	31.953	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	109	TRP	0	-0.030	-0.020	22.568	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	110	HIS	0	-0.002	-0.006	28.146	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.040	-0.009	24.105	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	112	GLY	0	0.009	-0.004	23.509	0.011	0.011	0.000	0.000	0.000	0.000
114	A	113	HIS	0	-0.027	-0.014	18.770	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.014	0.003	17.915	0.019	0.019	0.000	0.000	0.000	0.000
116	A	115	ILE	0	0.000	0.003	18.955	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	116	TYR	0	0.032	-0.018	17.011	0.013	0.013	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.042	-0.017	20.668	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.066	0.018	21.726	0.014	0.014	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.073	-0.026	22.740	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	120	VAL	0	-0.003	-0.001	20.363	0.017	0.017	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.837	-0.921	22.852	0.085	0.085	0.000	0.000	0.000	0.000
123	A	122	HIS	0	0.020	0.044	18.858	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.030	-0.008	23.579	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	124	ALA	0	0.015	-0.009	22.301	0.014	0.014	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.069	-0.035	24.261	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	126	ARG	1	0.809	0.900	22.546	0.050	0.050	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.799	0.893	24.246	-0.065	-0.065	0.000	0.000	0.000	0.000
129	A	128	SER	0	0.026	0.012	23.487	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.751	-0.853	22.352	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	130	THR	0	-0.008	-0.010	19.217	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.019	0.030	19.117	0.024	0.024	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.030	-0.015	18.952	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.813	-0.894	21.916	0.105	0.105	0.000	0.000	0.000	0.000
135	A	134	HIS	0	0.000	0.010	20.016	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.037	-0.036	23.021	0.006	0.006	0.000	0.000	0.000	0.000
137	A	136	GLY	0	0.003	0.002	25.343	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	137	LEU	0	0.002	0.015	22.400	0.003	0.003	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.030	0.006	22.841	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.009	-0.002	20.598	0.021	0.021	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.017	-0.005	16.769	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.821	0.917	19.740	-0.080	-0.080	0.000	0.000	0.000	0.000
143	A	142	TRP	0	-0.006	-0.013	17.056	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.008	-0.016	21.053	0.010	0.010	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.024	0.011	21.961	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.049	-0.041	22.918	0.012	0.012	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.858	-0.924	24.949	-0.089	-0.089	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.960	-0.977	26.353	-0.060	-0.060	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.070	-0.027	21.162	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.834	-0.923	18.497	-0.115	-0.115	0.000	0.000	0.000	0.000
151	A	150	PRO	0	0.010	0.012	19.084	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.846	-0.931	17.332	0.037	0.037	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.810	0.911	14.671	0.273	0.273	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.021	-0.011	12.633	-0.036	-0.036	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.055	-0.024	12.558	0.082	0.082	0.000	0.000	0.000	0.000
156	A	155	ILE	0	-0.009	-0.015	7.646	0.076	0.076	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.027	-0.007	7.294	0.149	0.149	0.000	0.000	0.000	0.000
158	A	157	PHE	0	-0.012	-0.020	8.947	0.180	0.180	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.018	0.011	10.262	0.064	0.064	0.000	0.000	0.000	0.000
160	A	159	HIS	0	-0.049	-0.023	8.894	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	160	ASN	0	0.007	0.001	9.904	0.142	0.142	0.000	0.000	0.000	0.000
162	A	161	HIS	0	0.064	0.045	12.297	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	162	SER	0	-0.002	-0.005	14.646	-0.037	-0.037	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.848	-0.911	18.259	0.236	0.236	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.070	-0.058	13.667	-0.049	-0.049	0.000	0.000	0.000	0.000
166	A	165	PRO	0	0.026	0.028	15.840	0.039	0.039	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.006	-0.012	13.357	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	167	TYR	0	-0.038	-0.025	17.333	0.012	0.012	0.000	0.000	0.000	0.000
169	A	168	TYR	0	0.011	0.012	19.376	-0.015	-0.015	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.880	-0.952	20.826	0.079	0.079	0.000	0.000	0.000	0.000
171	A	170	THR	0	-0.004	0.001	24.511	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.861	-0.916	26.536	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	172	TRP	0	0.119	0.044	26.102	0.005	0.005	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.036	-0.021	27.509	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.812	0.887	31.204	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	175	LEU	0	-0.019	0.009	24.244	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.014	0.006	25.926	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.001	-0.029	29.527	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.012	0.019	32.452	0.000	0.000	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.850	0.927	27.452	-0.015	-0.015	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.011	0.000	31.771	0.000	0.000	0.000	0.000	0.000	0.000
182	A	181	ILE	0	0.015	0.008	33.849	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	VAL	0	0.017	0.012	34.855	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	ASN	0	-0.028	-0.025	32.031	0.000	0.000	0.000	0.000	0.000	0.000
185	A	184	ALA	0	0.025	0.001	35.588	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	185	CYS	0	-0.058	-0.013	38.500	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	ILE	0	0.036	0.006	37.414	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.033	-0.012	33.891	0.003	0.003	0.000	0.000	0.000	0.000
189	A	188	PRO	0	0.081	0.022	38.408	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	LEU	0	-0.002	0.014	41.259	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	THR	0	0.032	0.028	40.065	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.051	-0.022	40.174	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	LEU	0	0.000	-0.002	42.141	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.045	-0.026	45.821	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.050	-0.027	44.320	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.032	0.014	45.221	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.850	0.902	42.078	-0.024	-0.024	0.000	0.000	0.000	0.000
198	A	197	ASN	0	0.008	-0.033	36.834	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.017	0.017	41.358	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.855	-0.924	43.780	0.013	0.013	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.023	-0.007	42.691	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.037	-0.013	43.704	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	THR	0	-0.010	-0.008	47.552	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.014	-0.001	50.141	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.020	-0.002	51.497	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.015	0.009	53.104	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	TYR	0	0.025	0.008	48.347	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.029	0.034	47.512	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	ALA	0	0.002	-0.003	49.098	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.003	-0.008	47.736	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	MET	0	0.014	0.003	43.711	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	LYS	1	0.942	0.985	45.818	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.021	-0.016	47.885	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	VAL	0	-0.003	-0.001	43.360	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.030	-0.001	41.041	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	GLN	0	-0.008	-0.019	44.253	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.765	-0.840	46.079	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.018	0.000	40.681	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	CYS	0	-0.069	-0.043	41.345	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.942	0.962	42.288	0.009	0.009	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.057	-0.022	40.634	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	LEU	0	0.016	0.003	36.605	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.897	0.978	38.759	0.016	0.016	0.000	0.000	0.000	0.000
224	A	223	LEU	0	0.007	0.005	36.953	0.001	0.001	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.787	-0.879	36.378	0.015	0.015	0.000	0.000	0.000	0.000
226	A	225	ASN	0	-0.046	-0.027	40.437	0.002	0.002	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.804	-0.896	41.484	0.008	0.008	0.000	0.000	0.000	0.000
228	A	227	GLU	-1	-0.943	-0.964	43.595	0.019	0.019	0.000	0.000	0.000	0.000
229	A	228	LYS	1	1.020	1.008	36.584	-0.040	-0.040	0.000	0.000	0.000	0.000
230	A	229	ALA	0	-0.038	-0.013	39.210	0.003	0.003	0.000	0.000	0.000	0.000
231	A	230	TRP	0	0.047	0.017	40.221	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	GLU	-1	-0.936	-0.964	42.007	0.032	0.032	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.850	0.920	31.637	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.002	0.000	38.532	0.002	0.002	0.000	0.000	0.000	0.000
235	A	234	GLN	0	0.013	-0.007	40.103	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.018	0.007	38.944	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	VAL	0	0.012	0.009	35.053	0.003	0.003	0.000	0.000	0.000	0.000
238	A	237	CYS	0	-0.044	-0.008	37.629	0.000	0.000	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.004	0.001	40.489	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	GLN	0	-0.053	-0.039	35.254	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.031	-0.010	34.679	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	LYS	1	0.928	0.964	37.402	-0.040	-0.040	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.812	-0.902	39.537	0.027	0.027	0.000	0.000	0.000	0.000
244	A	243	ASN	0	-0.049	-0.023	35.201	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.998	1.006	37.629	-0.010	-0.010	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.017	0.009	35.817	0.002	0.002	0.000	0.000	0.000	0.000
247	A	246	SER	0	-0.002	-0.028	31.908	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	MET	0	0.016	0.026	33.903	-0.004	-0.004	0.000	0.000	0.000	0.000
249	A	248	LEU	0	0.005	0.024	36.653	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	249	VAL	0	-0.044	-0.022	34.142	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	250	ASP	-1	-0.858	-0.950	33.401	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	251	VAL	0	0.022	0.009	36.218	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.011	-0.008	40.058	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	253	GLY	0	-0.013	0.005	37.627	0.000	0.000	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.012	0.018	38.586	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.772	0.878	34.050	0.030	0.030	0.000	0.000	0.000	0.000
257	A	256	GLN	0	0.007	0.016	34.549	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	257	THR	0	0.001	-0.023	34.161	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.803	-0.888	30.107	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	259	ALA	0	0.032	0.015	33.792	0.001	0.001	0.000	0.000	0.000	0.000
261	A	260	ASP	-1	-0.800	-0.871	34.870	-0.044	-0.044	0.000	0.000	0.000	0.000
262	A	261	ALA	0	0.017	0.010	31.174	0.000	0.000	0.000	0.000	0.000	0.000
263	A	262	ILE	0	-0.014	-0.005	32.191	0.003	0.003	0.000	0.000	0.000	0.000
264	A	263	ILE	0	0.003	-0.006	35.309	0.002	0.002	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.063	0.028	38.268	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	TYR	0	-0.006	-0.008	34.150	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.011	0.002	36.917	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	LEU	0	0.018	0.012	39.795	0.001	0.001	0.000	0.000	0.000	0.000
269	A	268	LYS	1	0.920	0.978	35.345	0.054	0.054	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.786	-0.892	37.751	-0.034	-0.034	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.002	0.005	40.888	0.002	0.002	0.000	0.000	0.000	0.000
272	A	271	SER	0	-0.004	0.011	44.345	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.014	-0.015	40.367	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.105	-0.058	42.363	0.003	0.003	0.000	0.000	0.000	0.000
275	A	274	GLY	0	-0.018	0.001	46.324	0.002	0.002	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.085	-0.036	45.223	0.002	0.002	0.000	0.000	0.000	0.000
277	A	276	ASP	-1	-0.901	-0.943	48.637	-0.014	-0.014	0.000	0.000	0.000	0.000
278	A	277	ALA	0	0.008	-0.013	45.686	0.001	0.001	0.000	0.000	0.000	0.000
279	A	278	VAL	0	0.026	0.023	47.507	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	279	HIS	1	0.804	0.874	47.954	0.005	0.005	0.000	0.000	0.000	0.000
281	A	280	LEU	0	0.013	-0.002	41.941	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.855	-0.936	44.624	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	282	PHE	0	-0.020	-0.002	46.732	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	283	LEU	0	-0.039	-0.010	43.759	0.000	0.000	0.000	0.000	0.000	0.000
285	A	284	TYR	0	-0.025	-0.038	39.305	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.030	0.014	43.475	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	286	SER	0	-0.046	-0.041	46.430	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	287	ILE	0	-0.039	-0.017	39.895	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.799	0.872	38.142	0.040	0.040	0.000	0.000	0.000	0.000
290	A	289	ALA	0	-0.021	-0.004	43.046	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.065	-0.024	43.413	0.001	0.001	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.817	-0.863	38.512	-0.038	-0.038	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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