FMO DATABASE

FMODB ID: 981Q2

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	OptHSide
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	-3622118.97151
FMO2-HF: Nuclear repulsion	3516098.340102
FMO2-HF: Total energy	-106020.631408
FMO2-MP2: Total energy	-106324.394086

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.
-7.543	-1.038	7.071	-4.096	-9.48	0.004

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 : 0.052 / q_NPA : 0.034

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	0.015	3.381	-3.064	0.011	0.028	-1.429	-1.674	0.002
4	A	50	GLN	0	0.022	-0.005	2.654	-0.649	1.227	0.563	-0.678	-1.762	0.000
5	A	51	HIS	0	0.007	0.011	4.274	0.218	0.520	0.000	-0.047	-0.256	0.000
6	A	52	PHE	0	0.016	0.016	7.509	0.305	0.305	0.000	0.000	0.000	0.000
7	A	53	LEU	0	0.004	-0.006	6.845	0.247	0.247	0.000	0.000	0.000	0.000
8	A	54	SER	0	-0.043	-0.015	7.906	0.246	0.246	0.000	0.000	0.000	0.000
9	A	55	THR	0	-0.005	-0.008	9.190	0.170	0.170	0.000	0.000	0.000	0.000
10	A	56	SER	0	-0.084	-0.037	11.469	0.098	0.098	0.000	0.000	0.000	0.000
11	A	57	VAL	0	-0.028	-0.012	12.493	0.089	0.089	0.000	0.000	0.000	0.000
12	A	58	GLN	0	0.023	0.001	14.569	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	59	GLY	0	-0.002	0.006	16.939	0.026	0.026	0.000	0.000	0.000	0.000
14	A	60	PRO	0	0.031	0.022	18.775	-0.025	-0.025	0.000	0.000	0.000	0.000
15	A	61	TRP	0	-0.028	-0.030	15.186	0.007	0.007	0.000	0.000	0.000	0.000
16	A	62	GLU	-1	-0.853	-0.911	10.585	-0.599	-0.599	0.000	0.000	0.000	0.000
17	A	63	ARG	1	0.827	0.922	5.832	1.132	1.132	0.000	0.000	0.000	0.000
18	A	64	ALA	0	0.025	0.017	6.543	-0.177	-0.177	0.000	0.000	0.000	0.000
19	A	65	ILE	0	-0.037	-0.033	2.198	-0.680	-0.718	2.504	-0.528	-1.938	0.001
20	A	66	SER	0	-0.024	-0.008	5.212	0.189	0.220	-0.001	-0.004	-0.025	0.000
21	A	67	PRO	0	0.041	0.001	5.534	0.155	0.155	0.000	0.000	0.000	0.000
22	A	68	ASN	0	-0.057	-0.023	7.451	0.398	0.398	0.000	0.000	0.000	0.000
23	A	69	LYN	0	0.007	-0.018	2.341	-4.353	-3.155	3.978	-1.409	-3.767	0.001
24	A	70	VAL	0	-0.009	0.007	5.280	-0.444	-0.383	-0.001	-0.001	-0.058	0.000
25	A	71	PRO	0	-0.015	0.002	7.077	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	72	TYR	0	-0.004	-0.001	8.008	0.132	0.132	0.000	0.000	0.000	0.000
27	A	73	TYR	0	-0.039	-0.051	9.862	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	74	ILE	0	0.018	0.011	11.549	0.074	0.074	0.000	0.000	0.000	0.000
29	A	75	ASN	0	-0.004	-0.002	14.387	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	76	HIS	0	0.025	-0.018	14.453	0.071	0.071	0.000	0.000	0.000	0.000
31	A	77	GLU	-1	-0.959	-0.980	19.251	-0.166	-0.166	0.000	0.000	0.000	0.000
32	A	78	THR	0	-0.066	-0.044	21.973	0.012	0.012	0.000	0.000	0.000	0.000
33	A	79	GLN	0	-0.025	0.001	20.205	0.025	0.025	0.000	0.000	0.000	0.000
34	A	80	THR	0	-0.014	-0.005	19.719	0.016	0.016	0.000	0.000	0.000	0.000
35	A	81	THR	0	-0.018	-0.006	14.232	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	82	CYS	0	-0.042	0.001	15.301	0.041	0.041	0.000	0.000	0.000	0.000
37	A	83	TRP	0	0.049	0.010	10.253	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	84	ASP	-1	-0.816	-0.886	13.812	-0.149	-0.149	0.000	0.000	0.000	0.000
39	A	85	HIS	0	0.025	0.006	12.904	0.042	0.042	0.000	0.000	0.000	0.000
40	A	86	PRO	0	-0.001	0.001	15.077	0.040	0.040	0.000	0.000	0.000	0.000
41	A	87	LYS	1	0.965	0.976	17.858	0.262	0.262	0.000	0.000	0.000	0.000
42	A	88	MET	0	-0.020	0.007	17.256	0.029	0.029	0.000	0.000	0.000	0.000
43	A	89	THR	0	-0.034	-0.006	19.097	0.032	0.032	0.000	0.000	0.000	0.000
44	A	90	GLU	-1	-0.892	-0.949	21.445	-0.160	-0.160	0.000	0.000	0.000	0.000
45	A	91	LEU	0	0.004	0.004	22.523	0.016	0.016	0.000	0.000	0.000	0.000
46	A	92	TYR	0	-0.006	-0.034	19.942	0.013	0.013	0.000	0.000	0.000	0.000
47	A	93	GLN	0	-0.009	-0.005	25.225	0.010	0.010	0.000	0.000	0.000	0.000
48	A	94	SER	0	-0.021	0.001	27.412	0.009	0.009	0.000	0.000	0.000	0.000
49	A	95	LEU	0	0.003	0.000	26.830	0.008	0.008	0.000	0.000	0.000	0.000
50	A	96	ALA	0	0.003	-0.001	30.332	0.008	0.008	0.000	0.000	0.000	0.000
51	A	97	ASP	-1	-0.847	-0.882	32.807	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	98	LEU	0	0.023	0.007	32.584	0.003	0.003	0.000	0.000	0.000	0.000
53	A	99	ASN	0	-0.010	-0.017	33.571	0.005	0.005	0.000	0.000	0.000	0.000
54	A	100	ASN	0	0.003	0.009	36.868	0.005	0.005	0.000	0.000	0.000	0.000
55	A	101	VAL	0	-0.027	-0.007	37.916	0.002	0.002	0.000	0.000	0.000	0.000
56	A	102	ARG	1	0.938	0.963	40.410	0.034	0.034	0.000	0.000	0.000	0.000
57	A	103	PHE	0	0.027	0.016	42.120	0.002	0.002	0.000	0.000	0.000	0.000
58	A	104	SER	0	0.070	0.016	37.984	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	105	ALA	0	0.040	0.033	37.015	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	106	TYR	0	0.051	0.012	36.682	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	107	ARG	1	0.783	0.878	35.235	0.024	0.024	0.000	0.000	0.000	0.000
62	A	108	THR	0	0.017	0.002	31.561	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	109	ALA	0	0.010	0.011	31.969	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	110	MET	0	-0.004	-0.004	32.594	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	111	LYS	1	0.836	0.918	29.731	0.038	0.038	0.000	0.000	0.000	0.000
66	A	112	LEU	0	0.016	0.003	26.923	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	113	ARG	1	0.814	0.883	27.969	0.068	0.068	0.000	0.000	0.000	0.000
68	A	114	ARG	1	0.776	0.854	27.941	0.076	0.076	0.000	0.000	0.000	0.000
69	A	115	LEU	0	0.025	0.019	22.346	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	116	GLN	0	0.000	-0.012	24.018	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	117	LYS	1	0.869	0.922	24.895	0.081	0.081	0.000	0.000	0.000	0.000
72	A	118	ALA	0	-0.005	0.023	23.206	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	119	LEU	0	-0.026	-0.012	19.095	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	120	CYS	0	0.032	0.027	21.216	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	121	LEU	0	0.016	0.009	20.444	0.008	0.008	0.000	0.000	0.000	0.000
76	A	122	ASP	-1	-0.837	-0.926	24.188	-0.087	-0.087	0.000	0.000	0.000	0.000
77	A	123	LEU	0	0.018	0.018	25.404	0.009	0.009	0.000	0.000	0.000	0.000
78	A	124	LEU	0	0.033	0.039	22.073	0.003	0.003	0.000	0.000	0.000	0.000
79	A	125	SER	0	0.014	0.005	25.981	0.009	0.009	0.000	0.000	0.000	0.000
80	A	126	LEU	0	0.071	0.024	26.963	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	127	SER	0	0.020	0.009	27.621	0.004	0.004	0.000	0.000	0.000	0.000
82	A	128	ALA	0	0.020	0.028	25.037	0.002	0.002	0.000	0.000	0.000	0.000
83	A	129	ALA	0	0.020	0.006	22.920	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	130	CYS	0	-0.087	-0.053	22.955	0.008	0.008	0.000	0.000	0.000	0.000
85	A	131	ASP	-1	-0.755	-0.861	24.623	-0.041	-0.041	0.000	0.000	0.000	0.000
86	A	132	ALA	0	-0.018	-0.005	19.196	0.003	0.003	0.000	0.000	0.000	0.000
87	A	133	LEU	0	-0.049	-0.048	19.846	0.013	0.013	0.000	0.000	0.000	0.000
88	A	134	ASP	-1	-0.931	-0.963	21.242	0.029	0.029	0.000	0.000	0.000	0.000
89	A	135	GLN	0	-0.034	-0.004	19.152	0.009	0.009	0.000	0.000	0.000	0.000
90	A	136	HIS	0	-0.061	-0.044	14.398	0.035	0.035	0.000	0.000	0.000	0.000
91	A	137	ASN	0	-0.064	-0.026	17.958	0.033	0.033	0.000	0.000	0.000	0.000
92	A	138	LEU	0	0.018	0.016	16.352	0.024	0.024	0.000	0.000	0.000	0.000
93	A	139	LYS	1	0.956	0.952	20.457	-0.090	-0.090	0.000	0.000	0.000	0.000
94	A	140	GLN	0	-0.061	-0.012	22.137	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	141	ASN	0	0.038	0.006	22.017	0.012	0.012	0.000	0.000	0.000	0.000
96	A	142	ASP	-1	-0.872	-0.934	22.815	0.130	0.130	0.000	0.000	0.000	0.000
97	A	143	GLN	0	0.005	0.006	19.318	0.022	0.022	0.000	0.000	0.000	0.000
98	A	144	PRO	0	-0.049	-0.019	15.349	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	145	MET	0	0.003	0.016	13.746	0.008	0.008	0.000	0.000	0.000	0.000
100	A	146	ASP	-1	-0.852	-0.940	8.765	0.652	0.652	0.000	0.000	0.000	0.000
101	A	147	ILE	0	0.050	0.010	6.104	-0.101	-0.101	0.000	0.000	0.000	0.000
102	A	148	LEU	0	-0.009	0.010	5.185	-0.213	-0.213	0.000	0.000	0.000	0.000
103	A	149	GLN	0	0.050	0.021	7.380	-0.118	-0.118	0.000	0.000	0.000	0.000
104	A	150	ILE	0	-0.025	-0.004	10.858	-0.072	-0.072	0.000	0.000	0.000	0.000
105	A	151	ILE	0	0.006	0.000	6.010	-0.076	-0.076	0.000	0.000	0.000	0.000
106	A	152	ASN	0	0.004	0.015	9.485	-0.155	-0.155	0.000	0.000	0.000	0.000
107	A	153	CYS	0	-0.040	-0.001	11.460	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	154	LEU	0	0.003	-0.018	12.592	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	155	THR	0	0.000	-0.020	11.411	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	156	THR	0	0.007	0.034	14.010	0.018	0.018	0.000	0.000	0.000	0.000
111	A	157	ILE	0	-0.024	-0.013	17.097	0.011	0.011	0.000	0.000	0.000	0.000
112	A	158	TYR	0	-0.046	-0.064	15.731	0.007	0.007	0.000	0.000	0.000	0.000
113	A	159	ASP	-1	-0.839	-0.917	16.398	-0.321	-0.321	0.000	0.000	0.000	0.000
114	A	160	ARG	1	0.815	0.895	18.967	0.104	0.104	0.000	0.000	0.000	0.000
115	A	161	LEU	0	-0.065	-0.041	21.320	0.011	0.011	0.000	0.000	0.000	0.000
116	A	162	GLU	-1	-0.956	-0.992	20.709	-0.207	-0.207	0.000	0.000	0.000	0.000
117	A	163	GLN	0	0.007	0.014	22.737	0.008	0.008	0.000	0.000	0.000	0.000
118	A	164	GLU	-1	-0.968	-0.971	25.022	-0.092	-0.092	0.000	0.000	0.000	0.000
119	A	165	HIS	0	-0.053	-0.036	25.998	0.012	0.012	0.000	0.000	0.000	0.000
120	A	166	ASN	0	0.021	-0.003	26.145	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	167	ASN	0	-0.029	0.000	24.761	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	168	LEU	0	-0.025	-0.003	25.767	0.000	0.000	0.000	0.000	0.000	0.000
123	A	169	VAL	0	-0.007	-0.018	19.690	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	170	ASN	0	0.047	0.040	17.177	-0.041	-0.041	0.000	0.000	0.000	0.000
125	A	171	VAL	0	0.068	0.022	14.392	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	172	PRO	0	0.022	0.010	12.042	0.002	0.002	0.000	0.000	0.000	0.000
127	A	173	LEU	0	0.014	0.004	12.870	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	174	CYS	0	-0.023	-0.012	15.424	0.019	0.019	0.000	0.000	0.000	0.000
129	A	175	VAL	0	0.005	0.011	10.581	0.034	0.034	0.000	0.000	0.000	0.000
130	A	176	ASP	-1	-0.709	-0.816	9.786	-0.719	-0.719	0.000	0.000	0.000	0.000
131	A	177	MET	0	-0.036	-0.013	12.092	0.058	0.058	0.000	0.000	0.000	0.000
132	A	178	CYS	0	-0.002	0.003	15.590	0.055	0.055	0.000	0.000	0.000	0.000
133	A	179	LEU	0	0.023	0.020	8.614	0.046	0.046	0.000	0.000	0.000	0.000
134	A	180	ASN	0	-0.011	-0.011	13.152	0.032	0.032	0.000	0.000	0.000	0.000
135	A	181	TRP	0	0.009	0.009	14.569	0.044	0.044	0.000	0.000	0.000	0.000
136	A	182	LEU	0	-0.005	-0.010	15.399	0.035	0.035	0.000	0.000	0.000	0.000
137	A	183	LEU	0	0.010	0.009	10.905	0.039	0.039	0.000	0.000	0.000	0.000
138	A	184	ASN	0	-0.074	-0.053	15.556	0.035	0.035	0.000	0.000	0.000	0.000
139	A	185	VAL	0	-0.078	-0.030	18.665	0.015	0.015	0.000	0.000	0.000	0.000
140	A	186	TYR	0	-0.067	-0.058	18.256	0.012	0.012	0.000	0.000	0.000	0.000
141	A	187	ASP	-1	-0.777	-0.883	13.587	0.214	0.214	0.000	0.000	0.000	0.000
142	A	188	THR	0	-0.006	0.007	16.368	0.001	0.001	0.000	0.000	0.000	0.000
143	A	189	GLY	0	-0.025	-0.008	17.977	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	190	ARG	1	0.841	0.923	12.649	0.044	0.044	0.000	0.000	0.000	0.000
145	A	191	THR	0	-0.045	-0.034	12.792	0.068	0.068	0.000	0.000	0.000	0.000
146	A	192	GLY	0	0.045	0.026	9.884	0.097	0.097	0.000	0.000	0.000	0.000
147	A	193	ARG	1	0.869	0.915	10.259	-0.311	-0.311	0.000	0.000	0.000	0.000
148	A	194	ILE	0	0.014	0.029	13.067	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	195	ARG	1	0.819	0.879	16.247	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	196	VAL	0	0.057	0.027	18.415	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.034	-0.023	19.681	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	198	SER	0	-0.019	-0.024	19.677	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	199	PHE	0	0.044	0.033	15.812	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	200	LYS	1	0.826	0.906	19.415	-0.063	-0.063	0.000	0.000	0.000	0.000
155	A	201	THR	0	-0.017	-0.017	22.590	-0.012	-0.012	0.000	0.000	0.000	0.000
156	A	202	GLY	0	0.013	0.019	21.816	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	203	ILE	0	0.037	0.011	18.382	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	204	ILE	0	0.000	-0.003	22.358	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	205	SER	0	-0.006	-0.010	25.854	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	206	LEU	0	-0.015	-0.002	23.522	0.000	0.000	0.000	0.000	0.000	0.000
161	A	207	CYS	0	-0.063	0.017	25.735	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	208	LYS	1	0.872	0.912	26.970	0.086	0.086	0.000	0.000	0.000	0.000
163	A	209	ALA	0	-0.044	-0.025	30.145	0.003	0.003	0.000	0.000	0.000	0.000
164	A	210	HIS	0	0.095	0.048	32.165	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	211	LEU	0	0.001	0.002	34.601	0.002	0.002	0.000	0.000	0.000	0.000
166	A	212	GLU	-1	-0.807	-0.888	35.318	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	213	ASP	-1	-0.836	-0.925	33.828	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	214	LYS	1	0.729	0.857	29.579	0.046	0.046	0.000	0.000	0.000	0.000
169	A	215	TYR	0	0.028	0.002	31.893	0.004	0.004	0.000	0.000	0.000	0.000
170	A	216	ARG	1	0.852	0.894	34.342	0.008	0.008	0.000	0.000	0.000	0.000
171	A	217	TYR	0	0.030	0.026	25.955	0.007	0.007	0.000	0.000	0.000	0.000
172	A	218	LEU	0	0.029	-0.002	27.445	0.007	0.007	0.000	0.000	0.000	0.000
173	A	219	PHE	0	-0.003	0.008	30.553	0.007	0.007	0.000	0.000	0.000	0.000
174	A	220	LYS	1	0.932	0.964	31.490	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	221	GLN	0	-0.070	-0.027	26.842	0.011	0.011	0.000	0.000	0.000	0.000
176	A	222	VAL	0	0.018	0.014	29.039	0.009	0.009	0.000	0.000	0.000	0.000
177	A	223	ALA	0	-0.042	-0.018	31.057	0.004	0.004	0.000	0.000	0.000	0.000
178	A	224	SER	0	-0.025	-0.016	33.372	0.003	0.003	0.000	0.000	0.000	0.000
179	A	225	SER	0	0.018	0.007	34.781	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	226	THR	0	-0.016	-0.020	35.768	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	227	GLY	0	0.003	0.008	37.589	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	228	PHE	0	0.006	0.013	38.575	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	229	CYS	0	-0.034	-0.009	36.275	0.005	0.005	0.000	0.000	0.000	0.000
184	A	230	ASP	-1	-0.736	-0.844	36.815	0.049	0.049	0.000	0.000	0.000	0.000
185	A	231	GLN	0	0.043	0.001	37.400	0.000	0.000	0.000	0.000	0.000	0.000
186	A	232	ARG	1	0.968	0.992	30.959	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	233	ARG	1	0.836	0.902	32.665	-0.052	-0.052	0.000	0.000	0.000	0.000
188	A	234	LEU	0	0.074	0.031	32.582	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	235	GLY	0	0.022	0.003	33.388	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	236	LEU	0	-0.057	-0.025	27.715	0.001	0.001	0.000	0.000	0.000	0.000
191	A	237	LEU	0	0.051	0.038	28.470	0.000	0.000	0.000	0.000	0.000	0.000
192	A	238	LEU	0	-0.001	-0.002	29.696	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	239	HIS	0	0.007	0.010	25.912	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	240	ASP	-1	-0.692	-0.815	23.779	0.059	0.059	0.000	0.000	0.000	0.000
195	A	241	SER	0	-0.023	-0.012	25.957	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	242	ILE	0	-0.010	-0.006	28.308	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	243	GLN	0	-0.019	-0.015	24.137	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	244	ILE	0	0.027	0.021	24.499	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	245	PRO	0	-0.014	-0.005	26.256	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	246	ARG	1	0.858	0.925	25.436	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	247	GLN	0	0.040	0.039	22.016	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	248	LEU	0	-0.031	-0.013	25.382	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	249	GLY	0	0.002	0.010	27.783	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	250	GLU	-1	-0.770	-0.846	30.062	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	251	VAL	0	-0.003	-0.010	30.952	0.002	0.002	0.000	0.000	0.000	0.000
206	A	252	ALA	0	-0.001	-0.002	32.895	0.003	0.003	0.000	0.000	0.000	0.000
207	A	253	SER	0	-0.026	-0.010	36.232	0.001	0.001	0.000	0.000	0.000	0.000
208	A	254	PHE	0	-0.042	-0.023	33.674	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	255	GLY	0	0.024	0.019	36.352	0.002	0.002	0.000	0.000	0.000	0.000
210	A	256	GLY	0	0.004	0.016	35.005	0.003	0.003	0.000	0.000	0.000	0.000
211	A	257	SER	0	0.003	-0.025	30.584	0.000	0.000	0.000	0.000	0.000	0.000
212	A	258	ASN	0	0.001	0.015	31.826	0.006	0.006	0.000	0.000	0.000	0.000
213	A	259	ILE	0	0.061	0.028	32.277	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	260	GLU	-1	-0.841	-0.904	35.065	0.039	0.039	0.000	0.000	0.000	0.000
215	A	261	PRO	0	-0.015	-0.019	37.479	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	262	SER	0	-0.011	0.002	37.201	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	263	VAL	0	0.025	0.023	36.120	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	264	ARG	1	0.918	0.948	38.986	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	265	SER	0	-0.026	0.003	42.390	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	266	CYS	0	-0.020	0.001	40.656	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	267	PHE	0	0.041	-0.006	39.392	0.000	0.000	0.000	0.000	0.000	0.000
222	A	268	GLN	0	-0.018	-0.010	44.169	0.000	0.000	0.000	0.000	0.000	0.000
223	A	269	PHE	0	-0.026	-0.002	45.234	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	270	ALA	0	0.006	0.012	45.173	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	271	ASN	0	-0.071	-0.043	47.334	0.001	0.001	0.000	0.000	0.000	0.000
226	A	272	ASN	0	-0.048	-0.033	47.466	0.001	0.001	0.000	0.000	0.000	0.000
227	A	273	LYS	1	0.951	0.992	46.903	-0.017	-0.017	0.000	0.000	0.000	0.000
228	A	274	PRO	0	0.018	0.001	44.757	0.001	0.001	0.000	0.000	0.000	0.000
229	A	275	GLU	-1	-0.957	-0.990	41.239	0.039	0.039	0.000	0.000	0.000	0.000
230	A	276	ILE	0	-0.028	0.000	39.698	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	277	GLU	-1	-0.841	-0.928	40.808	0.020	0.020	0.000	0.000	0.000	0.000
232	A	278	ALA	0	0.003	-0.013	38.706	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	279	ALA	0	0.009	0.000	40.129	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	280	LEU	0	0.059	0.042	43.407	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	281	PHE	0	0.009	-0.006	35.200	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	282	LEU	0	-0.016	-0.017	38.347	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	283	ASP	-1	-0.892	-0.937	41.181	0.001	0.001	0.000	0.000	0.000	0.000
238	A	284	TRP	0	-0.031	-0.027	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	285	MET	0	-0.021	-0.013	36.574	0.000	0.000	0.000	0.000	0.000	0.000
240	A	286	ARG	1	0.913	0.979	40.701	0.007	0.007	0.000	0.000	0.000	0.000
241	A	287	LEU	0	-0.040	-0.034	43.575	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	288	GLU	-1	-0.833	-0.873	40.559	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	289	PRO	0	0.046	0.037	39.165	0.000	0.000	0.000	0.000	0.000	0.000
244	A	290	GLN	0	0.023	-0.010	38.929	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	291	SER	0	0.014	-0.007	34.983	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	292	MET	0	-0.006	-0.011	31.598	0.001	0.001	0.000	0.000	0.000	0.000
247	A	293	VAL	0	0.009	0.023	35.172	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	294	TRP	0	0.003	-0.013	29.085	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	295	LEU	0	-0.011	0.005	30.941	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	296	PRO	0	0.017	0.015	33.776	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	297	VAL	0	-0.022	-0.017	37.107	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	298	LEU	0	0.026	0.018	29.873	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	299	HIS	0	0.026	0.018	33.216	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	300	ARG	1	0.753	0.842	36.017	0.020	0.020	0.000	0.000	0.000	0.000
255	A	301	VAL	0	-0.026	-0.017	34.831	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	302	ALA	0	-0.038	-0.025	33.947	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	303	ALA	0	0.003	0.003	35.895	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	304	ALA	0	-0.069	-0.030	39.231	0.000	0.000	0.000	0.000	0.000	0.000
259	A	305	GLU	-1	-0.883	-0.922	38.493	-0.056	-0.056	0.000	0.000	0.000	0.000
260	A	306	THR	0	-0.052	-0.012	33.762	-0.013	-0.013	0.000	0.000	0.000	0.000

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