FMO DATABASE

FMODB ID: R8ZQ8

Calculation Name: 2E31-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E31

Chain ID: A

ChEMBL ID:

UniProt ID: Q80UW2

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	OptH
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	251
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3116517.047784
FMO2-HF: Nuclear repulsion	3016339.338034
FMO2-HF: Total energy	-100177.70975
FMO2-MP2: Total energy	-100472.706712

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:47:ALA)

Summations of interaction energy for fragment #1(A:47:ALA)

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.
-7.324	-5.08	-0.005	-0.964	-1.275	-0.001

Interaction energy analysis for fragmet #1(A:47:ALA)

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 : -0.032

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	49	GLU	-1	-0.910	-0.955	3.722	-5.100	-2.856	-0.005	-0.964	-1.275	-0.001
4	A	50	TYR	0	0.012	0.013	6.233	0.216	0.216	0.000	0.000	0.000	0.000
5	A	51	LEU	0	-0.030	-0.022	9.857	0.053	0.053	0.000	0.000	0.000	0.000
6	A	52	ALA	0	0.048	0.008	9.530	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	53	GLU	-1	-0.909	-0.944	7.358	-2.156	-2.156	0.000	0.000	0.000	0.000
8	A	54	LEU	0	-0.062	-0.019	11.547	0.117	0.117	0.000	0.000	0.000	0.000
9	A	55	PRO	0	0.059	0.022	14.987	0.006	0.006	0.000	0.000	0.000	0.000
10	A	56	GLU	-1	-0.877	-0.957	17.782	-0.333	-0.333	0.000	0.000	0.000	0.000
11	A	57	PRO	0	0.031	0.020	19.918	0.015	0.015	0.000	0.000	0.000	0.000
12	A	58	LEU	0	-0.013	-0.018	19.561	0.024	0.024	0.000	0.000	0.000	0.000
13	A	59	LEU	0	-0.018	-0.001	15.972	0.007	0.007	0.000	0.000	0.000	0.000
14	A	60	LEU	0	0.055	0.019	19.250	0.020	0.020	0.000	0.000	0.000	0.000
15	A	61	ARG	1	0.945	0.980	22.806	0.203	0.203	0.000	0.000	0.000	0.000
16	A	62	VAL	0	-0.031	-0.001	18.660	0.015	0.015	0.000	0.000	0.000	0.000
17	A	63	LEU	0	0.001	-0.010	19.137	0.019	0.019	0.000	0.000	0.000	0.000
18	A	64	ALA	0	0.028	0.002	22.617	0.018	0.018	0.000	0.000	0.000	0.000
19	A	65	GLU	-1	-0.950	-0.972	24.678	-0.136	-0.136	0.000	0.000	0.000	0.000
20	A	66	LEU	0	-0.058	-0.013	21.393	0.012	0.012	0.000	0.000	0.000	0.000
21	A	67	PRO	0	0.013	0.001	26.086	0.003	0.003	0.000	0.000	0.000	0.000
22	A	68	ALA	0	0.027	0.015	27.984	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	69	THR	0	0.045	0.008	28.830	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	70	GLU	-1	-0.901	-0.951	24.903	-0.134	-0.134	0.000	0.000	0.000	0.000
25	A	71	LEU	0	-0.049	-0.027	23.473	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	72	VAL	0	0.033	0.004	24.433	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	73	GLN	0	-0.027	-0.002	26.303	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	74	ALA	0	-0.020	-0.017	21.845	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	75	CYS	0	-0.027	-0.006	19.977	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	76	ARG	1	0.862	0.906	19.645	0.161	0.161	0.000	0.000	0.000	0.000
31	A	77	LEU	0	-0.045	-0.032	20.466	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	78	VAL	0	-0.054	0.013	14.531	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	79	CYS	0	-0.031	-0.014	13.685	-0.054	-0.054	0.000	0.000	0.000	0.000
34	A	80	LEU	0	0.041	-0.003	15.719	0.030	0.030	0.000	0.000	0.000	0.000
35	A	81	ARG	1	0.919	0.979	14.218	0.663	0.663	0.000	0.000	0.000	0.000
36	A	82	TRP	0	0.034	-0.005	14.820	0.040	0.040	0.000	0.000	0.000	0.000
37	A	83	LYS	1	0.948	0.978	18.630	0.275	0.275	0.000	0.000	0.000	0.000
38	A	84	GLU	-1	-0.957	-0.970	20.639	-0.317	-0.317	0.000	0.000	0.000	0.000
39	A	85	LEU	0	-0.029	-0.013	18.992	0.018	0.018	0.000	0.000	0.000	0.000
40	A	86	VAL	0	-0.041	-0.014	22.289	0.024	0.024	0.000	0.000	0.000	0.000
41	A	87	ASP	-1	-0.807	-0.866	24.622	-0.190	-0.190	0.000	0.000	0.000	0.000
42	A	88	GLY	0	0.014	0.020	26.107	0.010	0.010	0.000	0.000	0.000	0.000
43	A	89	ALA	0	0.028	0.002	27.488	0.008	0.008	0.000	0.000	0.000	0.000
44	A	90	PRO	0	0.031	0.013	26.552	0.008	0.008	0.000	0.000	0.000	0.000
45	A	91	LEU	0	0.021	0.016	24.305	0.006	0.006	0.000	0.000	0.000	0.000
46	A	92	TRP	0	-0.045	-0.038	27.004	0.015	0.015	0.000	0.000	0.000	0.000
47	A	93	LEU	0	0.029	0.028	30.412	0.009	0.009	0.000	0.000	0.000	0.000
48	A	94	LEU	0	-0.016	-0.008	26.590	0.007	0.007	0.000	0.000	0.000	0.000
49	A	95	LYS	1	0.863	0.932	27.934	0.159	0.159	0.000	0.000	0.000	0.000
50	A	96	CYS	0	-0.023	0.008	31.367	0.011	0.011	0.000	0.000	0.000	0.000
51	A	97	GLN	0	-0.011	0.000	32.675	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	98	GLN	0	-0.058	-0.033	29.251	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	99	GLU	-1	-0.874	-0.917	33.117	-0.107	-0.107	0.000	0.000	0.000	0.000
54	A	100	GLY	0	-0.023	-0.006	36.479	0.006	0.006	0.000	0.000	0.000	0.000
55	A	101	LEU	0	-0.030	-0.016	36.639	0.003	0.003	0.000	0.000	0.000	0.000
56	A	102	VAL	0	-0.029	-0.005	37.293	0.001	0.001	0.000	0.000	0.000	0.000
57	A	103	PRO	0	0.021	0.030	40.046	0.004	0.004	0.000	0.000	0.000	0.000
58	A	104	GLU	-1	-0.896	-0.974	43.781	-0.079	-0.079	0.000	0.000	0.000	0.000
59	A	105	GLY	0	-0.086	-0.026	45.620	0.001	0.001	0.000	0.000	0.000	0.000
60	A	106	SER	0	-0.039	-0.010	41.970	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	107	ALA	0	-0.007	-0.013	39.934	0.002	0.002	0.000	0.000	0.000	0.000
62	A	108	ASP	-1	-0.951	-0.986	35.036	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	109	GLU	-1	-0.887	-0.938	35.700	-0.115	-0.115	0.000	0.000	0.000	0.000
64	A	110	GLU	-1	-1.038	-1.044	36.845	-0.111	-0.111	0.000	0.000	0.000	0.000
65	A	111	ARG	1	0.948	0.964	37.210	0.103	0.103	0.000	0.000	0.000	0.000
66	A	112	ASP	-1	-0.896	-0.934	36.709	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	113	HIS	0	0.024	-0.008	31.441	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	114	TRP	0	0.066	0.040	32.799	0.003	0.003	0.000	0.000	0.000	0.000
69	A	115	GLN	0	-0.021	-0.011	29.166	0.012	0.012	0.000	0.000	0.000	0.000
70	A	116	GLN	0	-0.016	0.010	32.929	0.008	0.008	0.000	0.000	0.000	0.000
71	A	117	PHE	0	0.049	0.019	36.323	0.005	0.005	0.000	0.000	0.000	0.000
72	A	118	TYR	0	-0.016	-0.051	33.403	0.005	0.005	0.000	0.000	0.000	0.000
73	A	119	PHE	0	-0.047	-0.033	31.319	0.006	0.006	0.000	0.000	0.000	0.000
74	A	120	LEU	0	0.023	0.012	36.760	0.005	0.005	0.000	0.000	0.000	0.000
75	A	121	SER	0	0.015	0.002	39.100	0.006	0.006	0.000	0.000	0.000	0.000
76	A	122	LYS	1	0.831	0.925	35.501	0.099	0.099	0.000	0.000	0.000	0.000
77	A	123	ARG	1	0.840	0.912	36.160	0.093	0.093	0.000	0.000	0.000	0.000
78	A	124	ARG	1	0.860	0.956	41.350	0.066	0.066	0.000	0.000	0.000	0.000
79	A	125	ARG	1	0.805	0.903	43.720	0.062	0.062	0.000	0.000	0.000	0.000
80	A	126	ASN	0	0.026	0.005	47.423	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	127	LEU	0	-0.030	-0.025	46.762	0.000	0.000	0.000	0.000	0.000	0.000
82	A	128	LEU	0	-0.049	0.003	50.597	0.001	0.001	0.000	0.000	0.000	0.000
83	A	129	ARG	1	0.947	0.956	53.011	0.035	0.035	0.000	0.000	0.000	0.000
84	A	130	ASN	0	0.017	0.009	54.907	0.000	0.000	0.000	0.000	0.000	0.000
85	A	131	PRO	0	0.038	0.021	56.084	0.001	0.001	0.000	0.000	0.000	0.000
86	A	132	CYS	0	-0.057	-0.041	59.023	0.000	0.000	0.000	0.000	0.000	0.000
87	A	133	GLY	0	0.001	0.008	61.479	0.001	0.001	0.000	0.000	0.000	0.000
88	A	134	GLU	-1	-0.886	-0.915	59.602	-0.026	-0.026	0.000	0.000	0.000	0.000
89	A	135	GLU	-1	-0.906	-0.944	57.432	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	136	ASP	-1	-0.880	-0.963	60.926	-0.022	-0.022	0.000	0.000	0.000	0.000
91	A	137	LEU	0	-0.043	-0.032	63.674	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	138	GLU	-1	-0.945	-0.977	58.332	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	139	GLY	0	-0.050	-0.039	57.096	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	140	TRP	0	-0.049	-0.014	57.801	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	141	SER	0	-0.062	-0.042	59.594	0.001	0.001	0.000	0.000	0.000	0.000
96	A	142	ASP	-1	-0.813	-0.918	61.554	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	143	VAL	0	-0.038	-0.013	64.191	0.000	0.000	0.000	0.000	0.000	0.000
98	A	144	GLU	-1	-0.936	-0.964	66.582	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	145	HIS	0	0.020	0.003	69.099	0.000	0.000	0.000	0.000	0.000	0.000
100	A	146	GLY	0	0.074	0.030	72.623	0.001	0.001	0.000	0.000	0.000	0.000
101	A	147	GLY	0	0.005	-0.018	75.659	0.000	0.000	0.000	0.000	0.000	0.000
102	A	148	ASP	-1	-0.904	-0.970	77.802	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	149	GLY	0	-0.042	-0.018	73.788	0.000	0.000	0.000	0.000	0.000	0.000
104	A	150	TRP	0	-0.030	-0.042	68.026	0.000	0.000	0.000	0.000	0.000	0.000
105	A	151	LYS	1	0.894	0.963	71.296	0.020	0.020	0.000	0.000	0.000	0.000
106	A	152	VAL	0	0.010	0.025	66.035	0.000	0.000	0.000	0.000	0.000	0.000
107	A	153	GLU	-1	-0.947	-0.968	69.033	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	154	GLU	-1	-0.925	-0.968	68.700	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	155	LEU	0	-0.060	-0.006	66.021	0.000	0.000	0.000	0.000	0.000	0.000
110	A	156	PRO	0	-0.010	0.003	69.870	0.000	0.000	0.000	0.000	0.000	0.000
111	A	157	GLY	0	0.032	-0.018	72.127	0.001	0.001	0.000	0.000	0.000	0.000
112	A	158	ASP	-1	-0.947	-0.978	74.147	-0.018	-0.018	0.000	0.000	0.000	0.000
113	A	159	ASN	0	-0.059	-0.043	77.859	0.000	0.000	0.000	0.000	0.000	0.000
114	A	160	GLY	0	0.039	0.020	75.026	0.000	0.000	0.000	0.000	0.000	0.000
115	A	161	VAL	0	-0.037	0.003	71.552	0.000	0.000	0.000	0.000	0.000	0.000
116	A	162	GLU	-1	-0.882	-0.957	68.970	-0.025	-0.025	0.000	0.000	0.000	0.000
117	A	163	PHE	0	-0.014	-0.007	62.064	0.000	0.000	0.000	0.000	0.000	0.000
118	A	164	THR	0	-0.019	-0.019	65.692	0.000	0.000	0.000	0.000	0.000	0.000
119	A	165	GLN	0	-0.005	-0.010	61.674	0.001	0.001	0.000	0.000	0.000	0.000
120	A	166	ASP	-1	-0.827	-0.885	57.772	-0.039	-0.039	0.000	0.000	0.000	0.000
121	A	167	ASP	-1	-0.903	-0.932	60.868	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	168	SER	0	-0.114	-0.082	57.883	0.001	0.001	0.000	0.000	0.000	0.000
123	A	169	VAL	0	0.022	0.011	59.814	0.001	0.001	0.000	0.000	0.000	0.000
124	A	170	LYS	1	0.856	0.916	61.787	0.030	0.030	0.000	0.000	0.000	0.000
125	A	171	LYS	1	0.849	0.929	63.828	0.026	0.026	0.000	0.000	0.000	0.000
126	A	172	TYR	0	-0.019	-0.029	65.021	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	173	PHE	0	-0.033	0.003	62.363	0.001	0.001	0.000	0.000	0.000	0.000
128	A	174	ALA	0	0.020	-0.011	68.086	0.000	0.000	0.000	0.000	0.000	0.000
129	A	175	SER	0	0.009	-0.012	71.812	0.001	0.001	0.000	0.000	0.000	0.000
130	A	176	SER	0	-0.043	-0.047	73.398	0.001	0.001	0.000	0.000	0.000	0.000
131	A	177	PHE	0	-0.023	0.002	76.943	0.000	0.000	0.000	0.000	0.000	0.000
132	A	178	GLU	-1	-0.938	-0.962	77.841	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	179	TRP	0	-0.043	-0.019	72.211	0.000	0.000	0.000	0.000	0.000	0.000
134	A	180	CYS	0	-0.077	0.011	71.104	0.001	0.001	0.000	0.000	0.000	0.000
135	A	181	ARG	1	0.925	0.962	67.557	0.026	0.026	0.000	0.000	0.000	0.000
136	A	182	LYS	1	0.847	0.960	62.951	0.031	0.031	0.000	0.000	0.000	0.000
137	A	183	ALA	0	0.059	0.023	60.974	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	184	GLN	0	0.011	0.025	55.685	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	185	VAL	0	0.023	0.013	53.668	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	186	ILE	0	-0.011	-0.007	49.592	0.000	0.000	0.000	0.000	0.000	0.000
141	A	187	ASP	-1	-0.815	-0.915	46.871	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	188	LEU	0	0.018	-0.004	45.963	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	189	GLN	0	0.011	-0.003	41.159	0.000	0.000	0.000	0.000	0.000	0.000
144	A	190	ALA	0	-0.068	-0.015	42.088	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	191	GLU	-1	-0.915	-0.938	43.476	-0.054	-0.054	0.000	0.000	0.000	0.000
146	A	192	GLY	0	-0.041	-0.029	40.174	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	193	TYR	0	-0.032	-0.020	39.716	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	194	TRP	0	0.002	0.001	36.286	0.004	0.004	0.000	0.000	0.000	0.000
149	A	195	GLU	-1	-0.798	-0.923	39.729	-0.072	-0.072	0.000	0.000	0.000	0.000
150	A	196	GLU	-1	-0.896	-0.947	36.754	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.052	-0.012	39.050	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	198	LEU	0	-0.006	-0.009	40.361	0.002	0.002	0.000	0.000	0.000	0.000
153	A	199	ASP	-1	-0.790	-0.873	42.800	-0.068	-0.068	0.000	0.000	0.000	0.000
154	A	200	THR	0	-0.097	-0.040	39.868	0.001	0.001	0.000	0.000	0.000	0.000
155	A	201	THR	0	-0.044	-0.050	39.921	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	202	GLN	0	-0.040	0.012	42.666	0.004	0.004	0.000	0.000	0.000	0.000
157	A	203	PRO	0	-0.001	0.016	43.276	0.001	0.001	0.000	0.000	0.000	0.000
158	A	204	ALA	0	0.055	0.024	45.738	0.003	0.003	0.000	0.000	0.000	0.000
159	A	205	ILE	0	-0.004	0.016	48.577	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	206	VAL	0	-0.032	-0.019	50.773	0.002	0.002	0.000	0.000	0.000	0.000
161	A	207	VAL	0	-0.001	-0.007	53.152	0.000	0.000	0.000	0.000	0.000	0.000
162	A	208	LYS	1	0.881	0.941	55.260	0.047	0.047	0.000	0.000	0.000	0.000
163	A	209	ASP	-1	-0.706	-0.791	58.650	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	210	TRP	0	0.024	0.026	60.378	0.000	0.000	0.000	0.000	0.000	0.000
165	A	211	TYR	0	0.025	0.004	64.607	0.001	0.001	0.000	0.000	0.000	0.000
166	A	212	SER	0	0.050	0.027	68.208	0.000	0.000	0.000	0.000	0.000	0.000
167	A	213	GLY	0	0.044	0.017	71.593	0.000	0.000	0.000	0.000	0.000	0.000
168	A	214	ARG	1	0.847	0.948	75.051	0.020	0.020	0.000	0.000	0.000	0.000
169	A	215	THR	0	-0.011	-0.011	77.831	0.000	0.000	0.000	0.000	0.000	0.000
170	A	216	ASP	-1	-0.909	-0.955	80.323	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	217	ALA	0	-0.020	-0.025	80.913	0.001	0.001	0.000	0.000	0.000	0.000
172	A	218	GLY	0	0.034	0.044	80.139	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	219	SER	0	-0.002	-0.001	76.045	0.000	0.000	0.000	0.000	0.000	0.000
174	A	220	LEU	0	-0.022	-0.021	75.305	0.000	0.000	0.000	0.000	0.000	0.000
175	A	221	TYR	0	0.025	-0.027	64.720	0.000	0.000	0.000	0.000	0.000	0.000
176	A	222	GLU	-1	-0.950	-0.971	68.870	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	223	LEU	0	0.007	0.007	61.565	0.000	0.000	0.000	0.000	0.000	0.000
178	A	224	THR	0	-0.004	-0.011	62.982	0.000	0.000	0.000	0.000	0.000	0.000
179	A	225	VAL	0	-0.006	-0.002	57.102	0.000	0.000	0.000	0.000	0.000	0.000
180	A	226	ARG	1	0.885	0.934	58.351	0.035	0.035	0.000	0.000	0.000	0.000
181	A	227	LEU	0	-0.001	0.019	52.349	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	228	LEU	0	-0.017	-0.007	53.618	0.001	0.001	0.000	0.000	0.000	0.000
183	A	229	SER	0	0.064	0.025	51.716	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	230	GLU	-1	-0.881	-0.952	47.709	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	231	ASN	0	-0.080	-0.052	50.547	0.003	0.003	0.000	0.000	0.000	0.000
186	A	232	GLU	-1	-0.953	-0.969	53.767	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	233	ASP	-1	-0.951	-0.954	55.707	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	234	VAL	0	-0.033	-0.029	56.165	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	235	LEU	0	-0.050	-0.031	52.403	0.000	0.000	0.000	0.000	0.000	0.000
190	A	236	ALA	0	-0.012	-0.006	56.184	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	237	GLU	-1	-0.881	-0.945	57.855	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	238	PHE	0	-0.036	-0.005	60.283	0.000	0.000	0.000	0.000	0.000	0.000
193	A	239	ALA	0	0.043	0.017	61.827	0.000	0.000	0.000	0.000	0.000	0.000
194	A	240	THR	0	-0.029	-0.025	65.324	0.000	0.000	0.000	0.000	0.000	0.000
195	A	241	GLY	0	-0.009	0.009	67.692	0.001	0.001	0.000	0.000	0.000	0.000
196	A	242	GLN	0	-0.009	-0.007	70.661	0.000	0.000	0.000	0.000	0.000	0.000
197	A	243	VAL	0	-0.012	0.001	69.955	0.000	0.000	0.000	0.000	0.000	0.000
198	A	244	ALA	0	-0.022	-0.013	73.260	0.001	0.001	0.000	0.000	0.000	0.000
199	A	245	VAL	0	-0.009	-0.004	72.932	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	246	PRO	0	0.023	0.009	72.985	0.001	0.001	0.000	0.000	0.000	0.000
201	A	247	GLU	-1	-0.956	-0.979	76.026	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	248	ASP	-1	-0.890	-0.920	76.259	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	249	GLY	0	-0.007	-0.006	75.608	0.000	0.000	0.000	0.000	0.000	0.000
204	A	250	SER	0	-0.082	-0.070	72.198	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	251	TRP	0	-0.063	-0.025	67.437	0.000	0.000	0.000	0.000	0.000	0.000
206	A	252	MET	0	-0.042	-0.018	68.114	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	253	GLU	-1	-0.905	-0.954	59.953	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	254	ILE	0	-0.060	-0.018	63.120	0.000	0.000	0.000	0.000	0.000	0.000
209	A	255	SER	0	0.020	-0.013	58.077	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	256	HIS	0	-0.054	-0.016	57.781	0.001	0.001	0.000	0.000	0.000	0.000
211	A	257	THR	0	0.003	-0.001	52.558	0.000	0.000	0.000	0.000	0.000	0.000
212	A	258	PHE	0	-0.008	0.011	53.004	0.001	0.001	0.000	0.000	0.000	0.000
213	A	259	ILE	0	0.010	-0.019	49.926	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	260	ASP	-1	-0.911	-0.955	50.269	-0.062	-0.062	0.000	0.000	0.000	0.000
215	A	261	TYR	0	-0.051	-0.040	47.775	0.002	0.002	0.000	0.000	0.000	0.000
216	A	262	GLY	0	-0.040	-0.006	50.429	0.002	0.002	0.000	0.000	0.000	0.000
217	A	263	PRO	0	-0.028	-0.026	46.903	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	264	GLY	0	0.014	-0.013	47.263	0.003	0.003	0.000	0.000	0.000	0.000
219	A	265	VAL	0	-0.042	-0.016	48.746	0.002	0.002	0.000	0.000	0.000	0.000
220	A	266	ARG	1	0.799	0.870	44.291	0.063	0.063	0.000	0.000	0.000	0.000
221	A	267	PHE	0	0.038	0.026	48.712	0.000	0.000	0.000	0.000	0.000	0.000
222	A	268	VAL	0	-0.009	-0.001	51.149	0.000	0.000	0.000	0.000	0.000	0.000
223	A	269	ARG	1	0.802	0.911	53.643	0.035	0.035	0.000	0.000	0.000	0.000
224	A	270	PHE	0	0.019	0.008	57.144	0.000	0.000	0.000	0.000	0.000	0.000
225	A	271	GLU	-1	-0.885	-0.956	58.882	-0.030	-0.030	0.000	0.000	0.000	0.000
226	A	272	HIS	0	-0.032	-0.028	62.583	0.000	0.000	0.000	0.000	0.000	0.000
227	A	273	GLY	0	0.041	0.001	65.394	0.001	0.001	0.000	0.000	0.000	0.000
228	A	274	GLY	0	-0.017	-0.011	68.938	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	275	GLN	0	0.033	0.014	72.070	0.001	0.001	0.000	0.000	0.000	0.000
230	A	276	ASP	-1	-0.761	-0.883	75.779	-0.020	-0.020	0.000	0.000	0.000	0.000
231	A	277	SER	0	-0.076	-0.049	78.964	0.000	0.000	0.000	0.000	0.000	0.000
232	A	278	VAL	0	-0.065	-0.043	81.514	0.000	0.000	0.000	0.000	0.000	0.000
233	A	279	TYR	0	-0.082	-0.025	82.933	0.001	0.001	0.000	0.000	0.000	0.000
234	A	280	TRP	0	-0.066	-0.023	83.092	0.001	0.001	0.000	0.000	0.000	0.000
235	A	281	LYS	1	0.912	0.948	82.369	0.016	0.016	0.000	0.000	0.000	0.000
236	A	282	GLY	0	0.018	0.018	80.228	0.000	0.000	0.000	0.000	0.000	0.000
237	A	283	TRP	0	-0.017	-0.002	74.944	0.000	0.000	0.000	0.000	0.000	0.000
238	A	284	PHE	0	-0.022	-0.025	77.089	0.000	0.000	0.000	0.000	0.000	0.000
239	A	285	GLY	0	0.017	0.018	75.947	0.000	0.000	0.000	0.000	0.000	0.000
240	A	286	ALA	0	-0.040	0.001	71.880	0.000	0.000	0.000	0.000	0.000	0.000
241	A	287	ARG	1	0.880	0.984	70.213	0.023	0.023	0.000	0.000	0.000	0.000
242	A	288	VAL	0	0.008	0.004	65.454	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	289	THR	0	0.004	-0.026	63.557	0.000	0.000	0.000	0.000	0.000	0.000
244	A	290	ASN	0	0.006	0.003	58.736	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	291	SER	0	-0.019	-0.020	59.333	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	292	SER	0	-0.054	-0.046	54.205	0.000	0.000	0.000	0.000	0.000	0.000
247	A	293	VAL	0	0.029	0.017	51.581	0.000	0.000	0.000	0.000	0.000	0.000
248	A	294	TRP	0	-0.042	-0.033	48.540	0.001	0.001	0.000	0.000	0.000	0.000
249	A	295	VAL	0	0.020	0.017	44.728	0.001	0.001	0.000	0.000	0.000	0.000
250	A	296	GLU	-1	-0.808	-0.888	46.038	-0.065	-0.065	0.000	0.000	0.000	0.000
251	A	297	PRO	0	-0.050	-0.015	41.863	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:ALA)