FMO DATABASE

FMODB ID: MNQZZ

Calculation Name: 1EG3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EG3

Chain ID: A

ChEMBL ID:

UniProt ID: P11532

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3636179.999293
FMO2-HF: Nuclear repulsion	3530158.363052
FMO2-HF: Total energy	-106021.636242
FMO2-MP2: Total energy	-106325.263726

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:PRO)

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

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.
-8.622	-3.742	10.007	-4.625	-10.263	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.043

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	SER	0	0.031	0.018	3.192	-3.010	0.376	0.092	-1.596	-1.881	0.000
4	A	50	GLN	0	0.020	-0.005	2.597	-0.421	1.160	0.471	-0.581	-1.472	-0.001
5	A	51	HIS	0	0.000	0.003	4.565	0.221	0.429	-0.001	-0.024	-0.183	0.000
6	A	52	PHE	0	0.005	0.018	7.276	0.300	0.300	0.000	0.000	0.000	0.000
7	A	53	LEU	0	0.016	-0.005	6.702	0.196	0.196	0.000	0.000	0.000	0.000
8	A	54	SER	0	-0.023	-0.011	7.797	0.232	0.232	0.000	0.000	0.000	0.000
9	A	55	THR	0	-0.025	-0.020	9.191	0.184	0.184	0.000	0.000	0.000	0.000
10	A	56	SER	0	-0.079	-0.042	11.225	0.083	0.083	0.000	0.000	0.000	0.000
11	A	57	VAL	0	-0.020	-0.007	12.590	0.089	0.089	0.000	0.000	0.000	0.000
12	A	58	GLN	0	0.026	0.008	14.806	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	59	GLY	0	0.007	0.005	17.178	0.028	0.028	0.000	0.000	0.000	0.000
14	A	60	PRO	0	0.015	0.017	18.623	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	61	TRP	0	-0.034	-0.019	15.385	0.008	0.008	0.000	0.000	0.000	0.000
16	A	62	GLU	-1	-0.860	-0.912	10.572	-0.630	-0.630	0.000	0.000	0.000	0.000
17	A	63	ARG	1	0.819	0.900	6.418	0.956	0.956	0.000	0.000	0.000	0.000
18	A	64	ALA	0	0.026	0.022	6.198	-0.253	-0.253	0.000	0.000	0.000	0.000
19	A	65	ILE	0	-0.034	-0.030	2.349	-1.140	-0.592	2.106	-0.470	-2.185	-0.001
20	A	66	SER	0	-0.018	-0.010	4.952	0.088	0.118	-0.001	-0.004	-0.025	0.000
21	A	67	PRO	0	0.025	-0.010	5.525	0.230	0.230	0.000	0.000	0.000	0.000
22	A	68	ASN	0	-0.044	-0.018	7.313	0.427	0.427	0.000	0.000	0.000	0.000
23	A	69	LYN	0	0.013	-0.025	2.203	-4.964	-6.010	7.342	-1.941	-4.355	-0.006
24	A	70	VAL	0	0.009	0.018	5.200	-0.454	-0.376	-0.001	-0.002	-0.075	0.000
25	A	71	PRO	0	-0.011	0.012	7.135	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	72	TYR	0	-0.016	-0.004	8.053	0.118	0.118	0.000	0.000	0.000	0.000
27	A	73	TYR	0	-0.028	-0.045	9.860	-0.121	-0.121	0.000	0.000	0.000	0.000
28	A	74	ILE	0	0.023	0.019	11.096	0.071	0.071	0.000	0.000	0.000	0.000
29	A	75	ASN	0	0.018	0.002	14.266	-0.027	-0.027	0.000	0.000	0.000	0.000
30	A	76	HIS	0	0.017	-0.021	14.479	0.068	0.068	0.000	0.000	0.000	0.000
31	A	77	GLU	-1	-0.938	-0.971	19.291	-0.165	-0.165	0.000	0.000	0.000	0.000
32	A	78	THR	0	-0.062	-0.043	21.524	0.012	0.012	0.000	0.000	0.000	0.000
33	A	79	GLN	0	-0.025	0.014	20.237	0.024	0.024	0.000	0.000	0.000	0.000
34	A	80	THR	0	-0.008	-0.005	19.519	0.014	0.014	0.000	0.000	0.000	0.000
35	A	81	THR	0	-0.041	-0.036	13.945	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	82	CYS	0	-0.042	0.013	15.374	0.046	0.046	0.000	0.000	0.000	0.000
37	A	83	TRP	0	0.027	-0.004	10.320	-0.036	-0.036	0.000	0.000	0.000	0.000
38	A	84	ASP	-1	-0.762	-0.874	14.279	-0.061	-0.061	0.000	0.000	0.000	0.000
39	A	85	HIS	0	0.040	0.016	12.900	0.025	0.025	0.000	0.000	0.000	0.000
40	A	86	PRO	0	0.012	0.010	15.318	0.036	0.036	0.000	0.000	0.000	0.000
41	A	87	LYS	1	0.913	0.919	17.970	0.199	0.199	0.000	0.000	0.000	0.000
42	A	88	MET	0	-0.036	0.001	16.966	0.029	0.029	0.000	0.000	0.000	0.000
43	A	89	THR	0	-0.012	-0.008	19.038	0.025	0.025	0.000	0.000	0.000	0.000
44	A	90	GLU	-1	-0.856	-0.902	21.345	-0.136	-0.136	0.000	0.000	0.000	0.000
45	A	91	LEU	0	0.003	0.008	22.118	0.014	0.014	0.000	0.000	0.000	0.000
46	A	92	TYR	0	-0.013	-0.023	19.631	0.012	0.012	0.000	0.000	0.000	0.000
47	A	93	GLN	0	-0.016	-0.003	24.932	0.007	0.007	0.000	0.000	0.000	0.000
48	A	94	SER	0	-0.028	-0.020	27.196	0.007	0.007	0.000	0.000	0.000	0.000
49	A	95	LEU	0	-0.019	-0.016	26.367	0.007	0.007	0.000	0.000	0.000	0.000
50	A	96	ALA	0	0.014	0.006	30.038	0.007	0.007	0.000	0.000	0.000	0.000
51	A	97	ASP	-1	-0.820	-0.874	32.625	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	98	LEU	0	0.025	0.006	31.761	0.004	0.004	0.000	0.000	0.000	0.000
53	A	99	ASN	0	0.007	0.003	33.291	0.006	0.006	0.000	0.000	0.000	0.000
54	A	100	ASN	0	0.009	0.014	36.294	0.005	0.005	0.000	0.000	0.000	0.000
55	A	101	VAL	0	-0.045	-0.011	37.400	0.001	0.001	0.000	0.000	0.000	0.000
56	A	102	ARG	1	0.927	0.959	39.627	0.018	0.018	0.000	0.000	0.000	0.000
57	A	103	PHE	0	0.035	0.016	41.646	0.002	0.002	0.000	0.000	0.000	0.000
58	A	104	SER	0	0.081	0.022	37.359	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	105	ALA	0	0.025	0.032	36.390	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	106	TYR	0	0.075	0.027	36.119	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	107	ARG	1	0.782	0.873	34.651	0.001	0.001	0.000	0.000	0.000	0.000
62	A	108	THR	0	0.009	-0.008	31.218	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	109	ALA	0	0.009	0.020	31.498	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	110	MET	0	-0.009	-0.008	32.225	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	111	LYS	1	0.831	0.907	29.258	0.010	0.010	0.000	0.000	0.000	0.000
66	A	112	LEU	0	0.018	0.005	26.663	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	113	ARG	1	0.811	0.885	27.706	0.034	0.034	0.000	0.000	0.000	0.000
68	A	114	ARG	1	0.772	0.858	27.511	0.048	0.048	0.000	0.000	0.000	0.000
69	A	115	LEU	0	0.025	0.013	22.015	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	116	GLN	0	0.003	-0.008	23.671	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	117	LYS	1	0.875	0.940	24.685	0.048	0.048	0.000	0.000	0.000	0.000
72	A	118	ALA	0	-0.020	0.003	22.605	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	119	LEU	0	-0.004	-0.002	18.762	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	120	CYS	0	0.015	0.014	21.084	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	121	LEU	0	0.014	0.010	20.411	0.006	0.006	0.000	0.000	0.000	0.000
76	A	122	ASP	-1	-0.820	-0.911	24.197	-0.045	-0.045	0.000	0.000	0.000	0.000
77	A	123	LEU	0	0.014	0.015	24.940	0.004	0.004	0.000	0.000	0.000	0.000
78	A	124	LEU	0	0.031	0.040	22.004	0.003	0.003	0.000	0.000	0.000	0.000
79	A	125	SER	0	0.018	0.009	25.769	0.008	0.008	0.000	0.000	0.000	0.000
80	A	126	LEU	0	0.067	0.017	26.905	0.002	0.002	0.000	0.000	0.000	0.000
81	A	127	SER	0	-0.004	0.007	27.602	0.006	0.006	0.000	0.000	0.000	0.000
82	A	128	ALA	0	0.014	0.019	25.012	0.005	0.005	0.000	0.000	0.000	0.000
83	A	129	ALA	0	0.014	0.010	22.928	0.000	0.000	0.000	0.000	0.000	0.000
84	A	130	CYS	0	-0.070	-0.046	23.053	0.014	0.014	0.000	0.000	0.000	0.000
85	A	131	ASP	-1	-0.758	-0.874	24.283	0.011	0.011	0.000	0.000	0.000	0.000
86	A	132	ALA	0	0.015	0.014	19.446	0.006	0.006	0.000	0.000	0.000	0.000
87	A	133	LEU	0	-0.025	-0.030	19.672	0.022	0.022	0.000	0.000	0.000	0.000
88	A	134	ASP	-1	-0.900	-0.954	20.728	0.105	0.105	0.000	0.000	0.000	0.000
89	A	135	GLN	0	-0.031	0.004	18.825	0.008	0.008	0.000	0.000	0.000	0.000
90	A	136	HIS	0	-0.060	-0.046	14.143	0.054	0.054	0.000	0.000	0.000	0.000
91	A	137	ASN	0	-0.008	-0.001	17.606	0.037	0.037	0.000	0.000	0.000	0.000
92	A	138	LEU	0	0.023	0.020	16.044	0.014	0.014	0.000	0.000	0.000	0.000
93	A	139	LYS	1	0.854	0.903	20.143	-0.160	-0.160	0.000	0.000	0.000	0.000
94	A	140	GLN	0	-0.051	-0.021	21.808	-0.023	-0.023	0.000	0.000	0.000	0.000
95	A	141	ASN	0	0.032	0.006	22.060	0.022	0.022	0.000	0.000	0.000	0.000
96	A	142	ASP	-1	-0.834	-0.907	23.133	0.199	0.199	0.000	0.000	0.000	0.000
97	A	143	GLN	0	-0.035	-0.026	19.627	0.027	0.027	0.000	0.000	0.000	0.000
98	A	144	PRO	0	-0.041	-0.030	15.300	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	145	MET	0	-0.010	0.012	13.748	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	146	ASP	-1	-0.830	-0.919	8.725	1.070	1.070	0.000	0.000	0.000	0.000
101	A	147	ILE	0	0.061	0.015	5.894	-0.115	-0.115	0.000	0.000	0.000	0.000
102	A	148	LEU	0	-0.017	0.006	4.439	-0.304	-0.209	-0.001	-0.007	-0.087	0.000
103	A	149	GLN	0	0.029	0.013	7.299	-0.228	-0.228	0.000	0.000	0.000	0.000
104	A	150	ILE	0	-0.029	-0.008	10.863	-0.117	-0.117	0.000	0.000	0.000	0.000
105	A	151	ILE	0	0.009	0.008	5.991	-0.103	-0.103	0.000	0.000	0.000	0.000
106	A	152	ASN	0	0.001	0.013	9.070	-0.178	-0.178	0.000	0.000	0.000	0.000
107	A	153	CYS	0	-0.032	0.005	11.652	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	154	LEU	0	0.007	-0.007	12.702	-0.023	-0.023	0.000	0.000	0.000	0.000
109	A	155	THR	0	-0.002	-0.022	11.558	-0.058	-0.058	0.000	0.000	0.000	0.000
110	A	156	THR	0	-0.009	0.008	14.155	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	157	ILE	0	-0.037	-0.017	17.213	0.004	0.004	0.000	0.000	0.000	0.000
112	A	158	TYR	0	-0.034	-0.052	15.756	0.002	0.002	0.000	0.000	0.000	0.000
113	A	159	ASP	-1	-0.840	-0.928	16.371	-0.246	-0.246	0.000	0.000	0.000	0.000
114	A	160	ARG	1	0.788	0.878	19.013	0.043	0.043	0.000	0.000	0.000	0.000
115	A	161	LEU	0	-0.048	-0.032	21.451	0.006	0.006	0.000	0.000	0.000	0.000
116	A	162	GLU	-1	-0.857	-0.925	20.853	-0.158	-0.158	0.000	0.000	0.000	0.000
117	A	163	GLN	0	-0.007	-0.001	22.912	0.008	0.008	0.000	0.000	0.000	0.000
118	A	164	GLU	-1	-0.938	-0.962	25.299	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	165	HIS	0	-0.083	-0.041	25.946	0.008	0.008	0.000	0.000	0.000	0.000
120	A	166	ASN	0	0.019	0.000	26.336	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	167	ASN	0	-0.055	-0.029	24.245	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	168	LEU	0	-0.046	-0.011	24.813	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	169	VAL	0	-0.009	-0.014	19.285	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	170	ASN	0	0.037	0.020	16.846	-0.039	-0.039	0.000	0.000	0.000	0.000
125	A	171	VAL	0	0.050	0.026	14.555	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	172	PRO	0	0.019	0.013	11.903	0.010	0.010	0.000	0.000	0.000	0.000
127	A	173	LEU	0	0.021	0.001	12.639	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	174	CYS	0	-0.031	-0.003	15.082	0.021	0.021	0.000	0.000	0.000	0.000
129	A	175	VAL	0	0.003	0.008	10.684	0.041	0.041	0.000	0.000	0.000	0.000
130	A	176	ASP	-1	-0.714	-0.810	9.421	-0.514	-0.514	0.000	0.000	0.000	0.000
131	A	177	MET	0	-0.025	-0.007	11.903	0.049	0.049	0.000	0.000	0.000	0.000
132	A	178	CYS	0	0.000	0.010	15.391	0.051	0.051	0.000	0.000	0.000	0.000
133	A	179	LEU	0	0.004	0.002	8.322	0.050	0.050	0.000	0.000	0.000	0.000
134	A	180	ASN	0	-0.023	-0.021	12.929	0.042	0.042	0.000	0.000	0.000	0.000
135	A	181	TRP	0	0.005	0.009	14.052	0.038	0.038	0.000	0.000	0.000	0.000
136	A	182	LEU	0	-0.004	-0.012	15.227	0.028	0.028	0.000	0.000	0.000	0.000
137	A	183	LEU	0	0.010	-0.007	10.371	0.036	0.036	0.000	0.000	0.000	0.000
138	A	184	ASN	0	-0.037	-0.029	14.955	0.032	0.032	0.000	0.000	0.000	0.000
139	A	185	VAL	0	-0.090	-0.032	18.061	0.003	0.003	0.000	0.000	0.000	0.000
140	A	186	TYR	0	-0.077	-0.064	17.824	0.004	0.004	0.000	0.000	0.000	0.000
141	A	187	ASP	-1	-0.765	-0.858	13.012	0.366	0.366	0.000	0.000	0.000	0.000
142	A	188	THR	0	0.000	-0.002	15.724	0.003	0.003	0.000	0.000	0.000	0.000
143	A	189	GLY	0	-0.021	-0.004	17.620	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	190	ARG	1	0.784	0.897	12.542	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	191	THR	0	-0.043	-0.035	12.621	0.073	0.073	0.000	0.000	0.000	0.000
146	A	192	GLY	0	0.057	0.025	9.585	0.096	0.096	0.000	0.000	0.000	0.000
147	A	193	ARG	1	0.832	0.899	9.861	-0.409	-0.409	0.000	0.000	0.000	0.000
148	A	194	ILE	0	0.006	0.027	12.685	-0.067	-0.067	0.000	0.000	0.000	0.000
149	A	195	ARG	1	0.859	0.909	15.952	-0.139	-0.139	0.000	0.000	0.000	0.000
150	A	196	VAL	0	0.043	0.025	18.621	-0.024	-0.024	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.033	-0.014	19.856	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	198	SER	0	-0.019	-0.019	19.376	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	199	PHE	0	0.023	0.013	16.115	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	200	LYS	1	0.832	0.914	19.301	-0.141	-0.141	0.000	0.000	0.000	0.000
155	A	201	THR	0	-0.019	-0.022	22.683	-0.018	-0.018	0.000	0.000	0.000	0.000
156	A	202	GLY	0	0.027	0.027	21.697	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	203	ILE	0	0.032	0.011	18.505	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	204	ILE	0	-0.007	-0.015	22.470	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	205	SER	0	-0.005	-0.020	26.042	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	206	LEU	0	-0.012	0.002	23.493	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	207	CYS	0	-0.070	0.015	25.935	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	208	LYS	1	0.886	0.917	27.058	0.043	0.043	0.000	0.000	0.000	0.000
163	A	209	ALA	0	-0.034	-0.010	30.286	0.000	0.000	0.000	0.000	0.000	0.000
164	A	210	HIS	0	0.049	0.022	32.277	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	211	LEU	0	-0.014	-0.002	34.365	0.003	0.003	0.000	0.000	0.000	0.000
166	A	212	GLU	-1	-0.794	-0.885	35.345	0.022	0.022	0.000	0.000	0.000	0.000
167	A	213	ASP	-1	-0.830	-0.922	33.685	0.016	0.016	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.747	0.869	29.679	0.003	0.003	0.000	0.000	0.000	0.000
169	A	215	TYR	0	0.028	0.004	31.847	0.007	0.007	0.000	0.000	0.000	0.000
170	A	216	ARG	1	0.853	0.899	34.127	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	217	TYR	0	0.041	0.012	26.146	0.008	0.008	0.000	0.000	0.000	0.000
172	A	218	LEU	0	0.025	0.012	27.052	0.009	0.009	0.000	0.000	0.000	0.000
173	A	219	PHE	0	0.005	0.011	30.248	0.008	0.008	0.000	0.000	0.000	0.000
174	A	220	LYS	1	0.924	0.964	30.968	-0.068	-0.068	0.000	0.000	0.000	0.000
175	A	221	GLN	0	-0.062	-0.032	26.726	0.014	0.014	0.000	0.000	0.000	0.000
176	A	222	VAL	0	0.002	0.008	28.909	0.011	0.011	0.000	0.000	0.000	0.000
177	A	223	ALA	0	-0.021	-0.007	30.906	0.003	0.003	0.000	0.000	0.000	0.000
178	A	224	SER	0	-0.033	-0.020	33.278	0.007	0.007	0.000	0.000	0.000	0.000
179	A	225	SER	0	0.007	-0.009	34.929	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	226	THR	0	0.008	0.007	35.925	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	227	GLY	0	0.013	0.020	37.494	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	228	PHE	0	0.011	0.009	38.500	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	229	CYS	0	-0.029	-0.015	36.284	0.007	0.007	0.000	0.000	0.000	0.000
184	A	230	ASP	-1	-0.684	-0.817	36.263	0.082	0.082	0.000	0.000	0.000	0.000
185	A	231	GLN	0	0.037	0.006	37.118	0.001	0.001	0.000	0.000	0.000	0.000
186	A	232	ARG	1	0.897	0.939	31.837	-0.102	-0.102	0.000	0.000	0.000	0.000
187	A	233	ARG	1	0.816	0.907	32.461	-0.084	-0.084	0.000	0.000	0.000	0.000
188	A	234	LEU	0	0.067	0.031	32.296	0.002	0.002	0.000	0.000	0.000	0.000
189	A	235	GLY	0	0.013	-0.002	33.124	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	236	LEU	0	-0.020	-0.010	27.376	0.001	0.001	0.000	0.000	0.000	0.000
191	A	237	LEU	0	0.045	0.036	28.299	0.002	0.002	0.000	0.000	0.000	0.000
192	A	238	LEU	0	0.018	0.006	29.283	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	239	HIS	0	-0.015	0.000	25.810	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	240	ASP	-1	-0.704	-0.825	23.367	0.136	0.136	0.000	0.000	0.000	0.000
195	A	241	SER	0	-0.025	-0.011	25.399	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	242	ILE	0	-0.023	-0.016	27.946	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	243	GLN	0	-0.017	-0.016	23.593	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	244	ILE	0	0.020	0.026	24.319	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	245	PRO	0	-0.013	-0.006	25.927	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	246	ARG	1	0.848	0.918	24.769	-0.081	-0.081	0.000	0.000	0.000	0.000
201	A	247	GLN	0	0.044	0.037	21.558	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	248	LEU	0	-0.030	-0.011	24.795	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	249	GLY	0	0.015	0.014	27.493	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	250	GLU	-1	-0.764	-0.848	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	251	VAL	0	-0.006	-0.007	30.579	0.001	0.001	0.000	0.000	0.000	0.000
206	A	252	ALA	0	0.003	0.002	32.617	0.002	0.002	0.000	0.000	0.000	0.000
207	A	253	SER	0	-0.032	-0.012	35.908	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	254	PHE	0	-0.042	-0.024	33.201	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	255	GLY	0	0.021	0.016	36.310	0.003	0.003	0.000	0.000	0.000	0.000
210	A	256	GLY	0	0.012	0.018	34.522	0.002	0.002	0.000	0.000	0.000	0.000
211	A	257	SER	0	-0.025	-0.030	30.063	0.002	0.002	0.000	0.000	0.000	0.000
212	A	258	ASN	0	0.011	0.003	31.214	0.010	0.010	0.000	0.000	0.000	0.000
213	A	259	ILE	0	0.057	0.033	31.927	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	260	GLU	-1	-0.783	-0.860	34.737	0.062	0.062	0.000	0.000	0.000	0.000
215	A	261	PRO	0	-0.014	-0.018	37.147	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	262	SER	0	-0.023	0.006	36.925	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	263	VAL	0	0.019	0.019	35.774	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	264	ARG	1	0.867	0.905	38.603	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	265	SER	0	-0.013	0.005	41.953	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	266	CYS	0	-0.020	0.003	40.283	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	267	PHE	0	0.048	0.008	39.227	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	268	GLN	0	-0.019	-0.014	44.030	0.000	0.000	0.000	0.000	0.000	0.000
223	A	269	PHE	0	-0.008	0.002	44.934	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	270	ALA	0	0.011	0.015	44.897	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	271	ASN	0	-0.045	-0.029	47.015	0.001	0.001	0.000	0.000	0.000	0.000
226	A	272	ASN	0	-0.044	-0.031	47.656	0.001	0.001	0.000	0.000	0.000	0.000
227	A	273	LYS	1	0.901	0.971	46.178	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	274	PRO	0	0.024	0.007	44.474	0.001	0.001	0.000	0.000	0.000	0.000
229	A	275	GLU	-1	-0.977	-1.001	41.057	0.065	0.065	0.000	0.000	0.000	0.000
230	A	276	ILE	0	-0.023	-0.007	39.370	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	277	GLU	-1	-0.849	-0.931	40.605	0.043	0.043	0.000	0.000	0.000	0.000
232	A	278	ALA	0	-0.005	-0.019	38.442	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	279	ALA	0	0.011	0.009	39.796	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	280	LEU	0	0.065	0.038	43.171	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	281	PHE	0	0.017	-0.003	34.767	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	282	LEU	0	-0.006	-0.003	38.359	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	283	ASP	-1	-0.881	-0.938	41.081	0.022	0.022	0.000	0.000	0.000	0.000
238	A	284	TRP	0	-0.025	-0.023	37.322	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	285	MET	0	-0.022	-0.014	36.301	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	286	ARG	1	0.902	0.956	40.297	-0.014	-0.014	0.000	0.000	0.000	0.000
241	A	287	LEU	0	-0.050	-0.022	43.222	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	288	GLU	-1	-0.828	-0.869	40.259	0.008	0.008	0.000	0.000	0.000	0.000
243	A	289	PRO	0	0.042	0.030	38.516	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	290	GLN	0	0.053	0.017	38.288	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	291	SER	0	0.017	-0.008	34.492	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	292	MET	0	-0.012	-0.012	31.365	0.004	0.004	0.000	0.000	0.000	0.000
247	A	293	VAL	0	0.000	0.016	34.953	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	294	TRP	0	0.002	-0.023	29.036	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	295	LEU	0	0.005	0.017	30.648	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	296	PRO	0	-0.008	-0.003	33.741	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	297	VAL	0	-0.024	-0.009	37.005	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	298	LEU	0	0.013	0.009	29.766	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	299	HIS	0	0.025	0.020	33.337	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	300	ARG	1	0.757	0.834	36.030	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	301	VAL	0	-0.027	-0.026	34.875	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	302	ALA	0	-0.041	-0.022	33.774	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	303	ALA	0	0.014	0.013	35.584	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	304	ALA	0	-0.053	-0.011	39.139	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	305	GLU	-1	-0.886	-0.929	38.616	-0.036	-0.036	0.000	0.000	0.000	0.000
260	A	306	THR	0	-0.062	-0.034	33.511	-0.007	-0.007	0.000	0.000	0.000	0.000

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