FMO DATABASE

FMODB ID: VQM31

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4147426.146146
FMO2-HF: Nuclear repulsion	4033960.729157
FMO2-HF: Total energy	-113465.416989
FMO2-MP2: Total energy	-113798.768574

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.
-16.954	-8.244	3.411	-5.389	-6.734	-0.017

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 : 0.001 / q_NPA : 0.008

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	0.935	0.970	3.581	3.311	5.709	0.046	-1.343	-1.101	0.005
4	A	3	ILE	0	0.003	0.000	6.018	-0.065	-0.065	0.000	0.000	0.000	0.000
5	A	4	GLY	0	0.022	0.010	8.584	0.043	0.043	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.025	-0.011	11.690	0.020	0.020	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.035	0.011	14.123	-0.021	-0.021	0.000	0.000	0.000	0.000
8	A	7	GLY	0	0.033	0.005	17.592	0.019	0.019	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.049	0.026	18.345	0.013	0.013	0.000	0.000	0.000	0.000
10	A	9	GLY	0	-0.017	-0.009	19.956	0.003	0.003	0.000	0.000	0.000	0.000
11	A	10	SER	0	0.021	-0.006	20.771	0.005	0.005	0.000	0.000	0.000	0.000
12	A	11	VAL	0	0.073	0.034	19.119	0.012	0.012	0.000	0.000	0.000	0.000
13	A	12	GLY	0	0.045	0.031	17.295	0.017	0.017	0.000	0.000	0.000	0.000
14	A	13	LEU	0	0.010	-0.006	15.903	0.022	0.022	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.015	0.018	16.009	0.026	0.026	0.000	0.000	0.000	0.000
16	A	15	CYS	0	-0.033	-0.022	13.985	0.029	0.029	0.000	0.000	0.000	0.000
17	A	16	ALA	0	0.015	0.008	11.699	0.068	0.068	0.000	0.000	0.000	0.000
18	A	17	TYR	0	0.033	0.019	11.062	0.097	0.097	0.000	0.000	0.000	0.000
19	A	18	TYR	0	-0.015	-0.032	11.633	0.080	0.080	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.001	-0.001	8.538	0.050	0.050	0.000	0.000	0.000	0.000
21	A	20	SER	0	-0.039	-0.032	6.992	0.361	0.361	0.000	0.000	0.000	0.000
22	A	21	LEU	0	-0.062	-0.027	6.977	0.137	0.137	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.065	-0.027	5.728	-0.119	-0.119	0.000	0.000	0.000	0.000
24	A	23	HIS	0	-0.044	-0.032	2.541	-2.316	-0.494	0.546	-0.914	-1.454	-0.002
25	A	24	ASP	-1	-0.837	-0.909	2.688	-15.055	-10.697	2.808	-3.061	-4.107	-0.021
26	A	25	VAL	0	-0.045	-0.014	3.961	-1.315	-1.183	0.011	-0.071	-0.072	0.001
27	A	26	THR	0	-0.043	-0.025	7.714	-0.273	-0.273	0.000	0.000	0.000	0.000
28	A	27	VAL	0	-0.020	-0.009	10.878	0.028	0.028	0.000	0.000	0.000	0.000
29	A	28	VAL	0	0.029	0.025	14.270	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	29	THR	0	-0.048	-0.028	16.872	0.023	0.023	0.000	0.000	0.000	0.000
31	A	30	ARG	1	1.011	0.987	20.118	0.061	0.061	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.730	0.843	23.514	0.038	0.038	0.000	0.000	0.000	0.000
33	A	32	GLN	0	0.107	0.039	22.540	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.851	-0.910	22.579	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	34	GLN	0	-0.036	-0.027	20.028	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.000	0.003	18.452	0.005	0.005	0.000	0.000	0.000	0.000
37	A	36	ALA	0	-0.019	-0.016	18.117	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.051	0.021	19.764	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.001	-0.004	14.679	0.014	0.014	0.000	0.000	0.000	0.000
40	A	39	GLN	0	-0.040	-0.005	12.099	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	40	SER	0	-0.042	-0.017	15.865	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.978	-0.985	18.511	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.006	0.006	14.842	0.021	0.021	0.000	0.000	0.000	0.000
44	A	43	ILE	0	-0.039	-0.030	13.551	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	44	ARG	1	0.897	0.946	16.450	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	45	LEU	0	0.004	0.005	17.577	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	46	TYR	0	-0.042	-0.021	19.619	0.001	0.001	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.908	0.951	19.223	-0.176	-0.176	0.000	0.000	0.000	0.000
49	A	48	GLY	0	0.027	0.020	23.959	0.003	0.003	0.000	0.000	0.000	0.000
50	A	49	GLY	0	-0.035	-0.018	27.380	0.000	0.000	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.952	-0.962	23.000	0.137	0.137	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.944	-0.985	22.256	0.064	0.064	0.000	0.000	0.000	0.000
53	A	52	PHE	0	-0.029	-0.005	17.000	0.007	0.007	0.000	0.000	0.000	0.000
54	A	53	ARG	1	0.893	0.934	15.805	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	54	ALA	0	0.005	0.020	11.407	0.023	0.023	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.876	-0.943	10.873	0.004	0.004	0.000	0.000	0.000	0.000
57	A	56	CYS	0	-0.041	-0.012	9.661	0.092	0.092	0.000	0.000	0.000	0.000
58	A	57	SER	0	0.015	0.003	9.098	-0.100	-0.100	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.041	-0.027	11.524	0.079	0.079	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.767	-0.870	14.749	-0.335	-0.335	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.092	-0.041	17.165	0.027	0.027	0.000	0.000	0.000	0.000
62	A	61	SER	0	-0.123	-0.086	19.005	0.024	0.024	0.000	0.000	0.000	0.000
63	A	62	ILE	0	0.020	0.008	15.760	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.022	0.035	15.586	0.058	0.058	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.071	-0.044	11.149	-0.097	-0.097	0.000	0.000	0.000	0.000
66	A	65	ASP	-1	-0.885	-0.927	12.044	-0.471	-0.471	0.000	0.000	0.000	0.000
67	A	66	PHE	0	-0.095	-0.052	9.223	-0.201	-0.201	0.000	0.000	0.000	0.000
68	A	67	ASP	-1	-0.779	-0.881	6.664	-1.913	-1.913	0.000	0.000	0.000	0.000
69	A	68	LEU	0	-0.040	-0.021	9.783	0.154	0.154	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.019	0.010	11.358	0.010	0.010	0.000	0.000	0.000	0.000
71	A	70	VAL	0	0.041	0.027	12.775	0.020	0.020	0.000	0.000	0.000	0.000
72	A	71	VAL	0	0.002	0.008	15.497	0.000	0.000	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.031	-0.032	17.977	0.016	0.016	0.000	0.000	0.000	0.000
74	A	73	VAL	0	-0.092	-0.029	20.817	0.007	0.007	0.000	0.000	0.000	0.000
75	A	74	LYS	1	0.932	0.964	23.589	0.012	0.012	0.000	0.000	0.000	0.000
76	A	75	GLN	0	0.148	0.053	27.300	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	76	HIS	0	0.004	0.008	29.307	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	77	GLN	0	-0.060	-0.040	24.783	0.003	0.003	0.000	0.000	0.000	0.000
79	A	78	LEU	0	-0.003	0.016	24.653	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	79	GLN	0	0.033	0.009	26.512	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.014	0.006	26.388	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	81	VAL	0	-0.023	-0.014	21.416	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	82	PHE	0	0.061	0.024	23.337	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	83	SER	0	0.018	0.014	25.430	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	84	SER	0	-0.077	-0.042	21.685	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.054	-0.019	19.417	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	86	GLU	-1	-0.871	-0.927	22.063	-0.136	-0.136	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.836	0.921	23.223	0.149	0.149	0.000	0.000	0.000	0.000
89	A	88	ILE	0	0.008	0.020	17.412	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	89	GLY	0	0.028	0.019	17.510	0.029	0.029	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.919	0.964	17.880	0.282	0.282	0.000	0.000	0.000	0.000
92	A	91	THR	0	0.004	-0.027	13.211	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	92	ASN	0	0.022	0.035	12.255	0.089	0.089	0.000	0.000	0.000	0.000
94	A	93	ILE	0	0.018	0.007	14.886	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	94	LEU	0	0.002	0.003	15.546	0.017	0.017	0.000	0.000	0.000	0.000
96	A	95	PHE	0	-0.012	-0.021	17.588	0.008	0.008	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.022	-0.020	17.323	0.011	0.011	0.000	0.000	0.000	0.000
98	A	97	GLN	0	-0.087	-0.058	21.408	0.004	0.004	0.000	0.000	0.000	0.000
99	A	98	ASN	0	-0.027	-0.001	24.730	0.008	0.008	0.000	0.000	0.000	0.000
100	A	99	GLY	0	-0.031	-0.022	27.762	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	100	MET	0	-0.006	-0.009	29.156	0.002	0.002	0.000	0.000	0.000	0.000
102	A	101	GLY	0	0.001	0.008	31.034	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	102	HIS	0	0.042	0.027	25.277	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	103	ILE	0	-0.031	-0.007	27.487	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	104	HIS	0	-0.115	-0.089	29.934	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.867	-0.937	29.060	-0.057	-0.057	0.000	0.000	0.000	0.000
107	A	106	LEU	0	-0.070	-0.041	24.835	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	107	LYS	1	0.927	0.967	28.332	0.033	0.033	0.000	0.000	0.000	0.000
109	A	108	ASP	-1	-0.938	-0.945	31.236	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	109	TRP	0	-0.007	-0.008	22.666	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	110	HIS	0	-0.010	-0.003	28.254	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	VAL	0	-0.001	-0.002	23.959	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	112	GLY	0	-0.018	-0.010	23.289	0.007	0.007	0.000	0.000	0.000	0.000
114	A	113	HIS	0	-0.020	-0.008	18.918	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	114	SER	0	-0.038	-0.006	17.809	0.014	0.014	0.000	0.000	0.000	0.000
116	A	115	ILE	0	0.015	0.006	18.738	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	116	TYR	0	0.026	-0.010	16.851	0.006	0.006	0.000	0.000	0.000	0.000
118	A	117	VAL	0	-0.013	0.003	20.259	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	118	GLY	0	0.069	0.012	21.003	0.007	0.007	0.000	0.000	0.000	0.000
120	A	119	ILE	0	-0.058	-0.017	22.025	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	120	VAL	0	0.010	-0.006	20.185	0.011	0.011	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.917	-0.970	22.586	0.046	0.046	0.000	0.000	0.000	0.000
123	A	122	HIS	0	0.014	0.043	18.626	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.033	-0.003	23.561	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	124	ALA	0	0.031	-0.001	22.390	0.010	0.010	0.000	0.000	0.000	0.000
126	A	125	VAL	0	-0.050	-0.019	24.333	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	126	ARG	1	0.906	0.956	23.042	0.009	0.009	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.883	0.945	24.477	-0.048	-0.048	0.000	0.000	0.000	0.000
129	A	128	SER	0	0.020	0.007	24.389	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.795	-0.899	22.685	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	130	THR	0	0.009	0.028	19.420	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.033	0.031	19.488	0.018	0.018	0.000	0.000	0.000	0.000
133	A	132	VAL	0	-0.046	-0.024	18.905	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	133	ASP	-1	-0.898	-0.953	21.848	0.078	0.078	0.000	0.000	0.000	0.000
135	A	134	HIS	0	0.014	0.013	19.842	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	THR	0	-0.016	-0.021	23.105	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	GLY	0	-0.018	-0.009	25.301	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	137	LEU	0	0.004	0.010	22.610	0.003	0.003	0.000	0.000	0.000	0.000
139	A	138	GLY	0	0.037	0.017	22.904	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	139	ALA	0	-0.006	-0.007	20.302	0.013	0.013	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.016	0.000	16.257	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	141	LYS	1	0.861	0.939	19.637	-0.045	-0.045	0.000	0.000	0.000	0.000
143	A	142	TRP	0	0.008	0.002	16.846	-0.017	-0.017	0.000	0.000	0.000	0.000
144	A	143	SER	0	0.024	0.009	20.618	0.006	0.006	0.000	0.000	0.000	0.000
145	A	144	ALA	0	0.003	-0.001	21.572	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.054	-0.048	22.442	0.010	0.010	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.943	-0.969	24.606	-0.075	-0.075	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.913	-0.953	26.124	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	148	ALA	0	-0.074	-0.017	20.436	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	149	GLU	-1	-0.873	-0.953	19.210	-0.104	-0.104	0.000	0.000	0.000	0.000
151	A	150	PRO	0	-0.005	-0.005	18.553	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	151	ASP	-1	-0.832	-0.919	17.005	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.871	0.936	14.774	0.263	0.263	0.000	0.000	0.000	0.000
154	A	153	LEU	0	-0.039	-0.021	12.356	-0.048	-0.048	0.000	0.000	0.000	0.000
155	A	154	ASN	0	-0.039	-0.011	12.252	0.049	0.049	0.000	0.000	0.000	0.000
156	A	155	ILE	0	0.008	-0.004	7.367	0.047	0.047	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.018	0.000	6.629	0.083	0.083	0.000	0.000	0.000	0.000
158	A	157	PHE	0	-0.017	-0.015	8.426	0.130	0.130	0.000	0.000	0.000	0.000
159	A	158	GLN	0	-0.030	0.007	10.037	0.024	0.024	0.000	0.000	0.000	0.000
160	A	159	HIS	0	-0.035	-0.023	9.396	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	160	ASN	0	0.018	0.005	9.990	0.099	0.099	0.000	0.000	0.000	0.000
162	A	161	HIS	0	0.058	0.047	12.398	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	162	SER	0	0.014	0.003	14.494	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.869	-0.945	17.855	0.144	0.144	0.000	0.000	0.000	0.000
165	A	164	PHE	0	-0.088	-0.062	13.229	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	165	PRO	0	0.038	0.035	15.613	0.017	0.017	0.000	0.000	0.000	0.000
167	A	166	ILE	0	-0.006	-0.018	13.156	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	167	TYR	0	-0.045	-0.021	17.179	0.005	0.005	0.000	0.000	0.000	0.000
169	A	168	TYR	0	0.015	0.010	19.229	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.908	-0.968	20.740	0.041	0.041	0.000	0.000	0.000	0.000
171	A	170	THR	0	-0.021	-0.020	24.192	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.861	-0.932	26.221	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	172	TRP	0	0.083	0.029	25.908	0.004	0.004	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.044	-0.048	27.165	0.001	0.001	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.913	0.950	30.735	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	175	LEU	0	-0.048	-0.010	23.932	0.003	0.003	0.000	0.000	0.000	0.000
177	A	176	LEU	0	0.016	-0.006	25.406	0.004	0.004	0.000	0.000	0.000	0.000
178	A	177	THR	0	0.003	0.002	29.140	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.023	0.024	31.886	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.890	0.949	27.038	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	180	LEU	0	0.022	0.010	31.423	0.001	0.001	0.000	0.000	0.000	0.000
182	A	181	ILE	0	0.010	0.008	33.475	0.000	0.000	0.000	0.000	0.000	0.000
183	A	182	VAL	0	0.013	0.000	34.202	0.000	0.000	0.000	0.000	0.000	0.000
184	A	183	ASN	0	-0.033	-0.018	31.684	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	184	ALA	0	0.044	0.013	35.324	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	185	CYS	0	-0.035	-0.002	38.134	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	186	ILE	0	0.040	0.016	37.134	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	ASN	0	-0.026	-0.028	34.158	0.002	0.002	0.000	0.000	0.000	0.000
189	A	188	PRO	0	0.075	0.029	38.656	0.000	0.000	0.000	0.000	0.000	0.000
190	A	189	LEU	0	0.021	0.017	41.379	0.000	0.000	0.000	0.000	0.000	0.000
191	A	190	THR	0	-0.009	0.025	40.505	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	ALA	0	-0.024	-0.009	40.725	0.000	0.000	0.000	0.000	0.000	0.000
193	A	192	LEU	0	-0.008	-0.009	42.575	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	LEU	0	-0.065	-0.025	46.183	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	GLN	0	-0.022	-0.012	44.683	0.001	0.001	0.000	0.000	0.000	0.000
196	A	195	VAL	0	-0.015	0.024	45.007	0.001	0.001	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.916	0.943	41.788	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	197	ASN	0	0.072	0.002	37.210	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.006	0.006	41.661	0.000	0.000	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.930	-0.975	44.038	0.008	0.008	0.000	0.000	0.000	0.000
201	A	200	LEU	0	-0.027	-0.017	42.528	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	201	LEU	0	-0.055	-0.022	43.184	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	THR	0	-0.041	-0.021	47.114	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	203	THR	0	0.032	0.039	49.977	0.000	0.000	0.000	0.000	0.000	0.000
205	A	204	PRO	0	0.017	-0.004	51.410	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	205	ALA	0	0.017	0.002	52.928	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	TYR	0	0.025	0.014	48.586	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.047	0.050	47.119	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	ALA	0	-0.020	-0.016	48.754	0.000	0.000	0.000	0.000	0.000	0.000
210	A	209	PHE	0	-0.002	-0.015	47.685	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	210	MET	0	0.015	0.003	43.281	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	LYS	1	0.944	0.984	45.713	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.018	-0.007	47.466	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	213	VAL	0	0.002	0.007	43.072	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.013	-0.016	40.741	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	215	GLN	0	-0.025	-0.021	43.812	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.727	-0.833	45.420	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	217	ALA	0	0.014	0.003	40.209	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	218	CYS	0	-0.026	-0.006	41.098	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.937	0.962	41.919	0.008	0.008	0.000	0.000	0.000	0.000
221	A	220	ILE	0	-0.025	0.005	40.170	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	LEU	0	0.008	0.002	35.954	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	LYS	1	0.872	0.971	38.432	0.014	0.014	0.000	0.000	0.000	0.000
224	A	223	LEU	0	-0.001	0.000	36.829	0.001	0.001	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.805	-0.886	35.832	0.003	0.003	0.000	0.000	0.000	0.000
226	A	225	ASN	0	-0.032	-0.017	39.426	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.859	-0.946	40.832	0.003	0.003	0.000	0.000	0.000	0.000
228	A	227	GLU	-1	-0.935	-0.969	43.195	0.010	0.010	0.000	0.000	0.000	0.000
229	A	228	LYS	1	1.005	1.011	35.863	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	229	ALA	0	-0.043	-0.028	38.831	0.002	0.002	0.000	0.000	0.000	0.000
231	A	230	TRP	0	0.052	0.011	39.798	0.001	0.001	0.000	0.000	0.000	0.000
232	A	231	GLU	-1	-0.900	-0.952	42.032	0.017	0.017	0.000	0.000	0.000	0.000
233	A	232	ARG	1	0.875	0.939	32.067	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	233	VAL	0	0.002	0.006	38.455	0.002	0.002	0.000	0.000	0.000	0.000
235	A	234	GLN	0	-0.005	-0.012	39.551	0.001	0.001	0.000	0.000	0.000	0.000
236	A	235	ALA	0	0.017	0.002	38.494	0.001	0.001	0.000	0.000	0.000	0.000
237	A	236	VAL	0	-0.034	-0.022	34.676	0.002	0.002	0.000	0.000	0.000	0.000
238	A	237	CYS	0	-0.005	0.011	37.206	0.001	0.001	0.000	0.000	0.000	0.000
239	A	238	GLY	0	-0.016	-0.003	39.931	0.000	0.000	0.000	0.000	0.000	0.000
240	A	239	GLN	0	-0.052	-0.035	34.552	0.002	0.002	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.024	0.005	34.595	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	LYS	1	0.954	0.987	37.425	-0.026	-0.026	0.000	0.000	0.000	0.000
243	A	242	GLU	-1	-0.871	-0.951	40.008	0.019	0.019	0.000	0.000	0.000	0.000
244	A	243	ASN	0	-0.076	-0.037	35.235	0.001	0.001	0.000	0.000	0.000	0.000
245	A	244	ARG	1	0.980	0.987	37.923	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	245	SER	0	0.008	-0.004	36.232	0.001	0.001	0.000	0.000	0.000	0.000
247	A	246	SER	0	0.050	-0.002	32.488	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	247	MET	0	0.025	0.030	34.482	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	248	LEU	0	-0.011	0.019	37.048	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	249	VAL	0	-0.057	-0.035	34.751	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	250	ASP	-1	-0.907	-0.957	34.107	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	251	VAL	0	0.019	0.005	36.874	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.049	-0.027	40.608	0.000	0.000	0.000	0.000	0.000	0.000
254	A	253	GLY	0	-0.028	-0.009	38.293	0.000	0.000	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.004	0.008	39.219	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	255	ARG	1	0.838	0.927	33.657	0.013	0.013	0.000	0.000	0.000	0.000
257	A	256	GLN	0	0.015	0.013	34.542	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	257	THR	0	0.013	0.019	34.801	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.857	-0.938	29.853	-0.007	-0.007	0.000	0.000	0.000	0.000
260	A	259	ALA	0	0.037	0.021	34.082	0.001	0.001	0.000	0.000	0.000	0.000
261	A	260	ASP	-1	-0.823	-0.884	35.468	-0.027	-0.027	0.000	0.000	0.000	0.000
262	A	261	ALA	0	0.001	0.008	31.299	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	262	ILE	0	-0.022	-0.016	32.414	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	ILE	0	-0.010	-0.009	35.110	0.001	0.001	0.000	0.000	0.000	0.000
265	A	264	GLY	0	0.065	0.023	38.063	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	TYR	0	0.010	-0.002	34.174	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.025	0.008	36.951	0.000	0.000	0.000	0.000	0.000	0.000
268	A	267	LEU	0	-0.007	0.004	39.489	0.000	0.000	0.000	0.000	0.000	0.000
269	A	268	LYS	1	0.932	0.968	36.736	0.036	0.036	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.824	-0.903	37.702	-0.025	-0.025	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.023	-0.012	40.813	0.001	0.001	0.000	0.000	0.000	0.000
272	A	271	SER	0	-0.007	0.006	44.192	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	LEU	0	-0.017	-0.003	39.864	0.000	0.000	0.000	0.000	0.000	0.000
274	A	273	GLN	0	-0.054	-0.037	41.654	0.002	0.002	0.000	0.000	0.000	0.000
275	A	274	GLY	0	-0.029	0.001	45.915	0.001	0.001	0.000	0.000	0.000	0.000
276	A	275	LEU	0	-0.089	-0.043	44.858	0.002	0.002	0.000	0.000	0.000	0.000
277	A	276	ASP	-1	-0.890	-0.934	48.385	-0.012	-0.012	0.000	0.000	0.000	0.000
278	A	277	ALA	0	0.002	-0.020	45.544	0.001	0.001	0.000	0.000	0.000	0.000
279	A	278	VAL	0	0.036	0.028	47.551	0.000	0.000	0.000	0.000	0.000	0.000
280	A	279	HIS	1	0.784	0.866	47.916	0.004	0.004	0.000	0.000	0.000	0.000
281	A	280	LEU	0	0.019	-0.004	41.735	0.000	0.000	0.000	0.000	0.000	0.000
282	A	281	GLU	-1	-0.882	-0.941	44.817	-0.017	-0.017	0.000	0.000	0.000	0.000
283	A	282	PHE	0	-0.025	-0.008	46.852	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	283	LEU	0	-0.044	-0.020	43.952	0.000	0.000	0.000	0.000	0.000	0.000
285	A	284	TYR	0	-0.008	-0.033	39.648	0.000	0.000	0.000	0.000	0.000	0.000
286	A	285	GLY	0	0.025	0.011	43.797	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	SER	0	-0.042	-0.027	46.747	0.000	0.000	0.000	0.000	0.000	0.000
288	A	287	ILE	0	-0.034	-0.024	40.422	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.858	0.928	39.027	0.024	0.024	0.000	0.000	0.000	0.000
290	A	289	ALA	0	-0.052	-0.017	43.386	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	290	LEU	0	-0.066	-0.026	43.563	0.000	0.000	0.000	0.000	0.000	0.000
292	A	291	GLU	-1	-0.873	-0.930	38.894	-0.021	-0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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