FMO DATABASE

FMODB ID: LZK49

Calculation Name: 3I47-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I47

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZUH0

Base Structure: X-ray

Registration Date: 2023-09-20

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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3197144.163393
FMO2-HF: Nuclear repulsion	3096644.301267
FMO2-HF: Total energy	-100499.862126
FMO2-MP2: Total energy	-100790.031429

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
1.262	3.657	0.14	-0.944	-1.591	0.002

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.005

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	4	SER	0	-0.008	-0.018	2.567	-0.182	2.006	0.141	-0.926	-1.403	0.002
4	A	5	ASP	-1	-0.796	-0.870	4.515	-0.814	-0.607	-0.001	-0.018	-0.188	0.000
5	A	6	LEU	0	-0.029	-0.009	8.107	0.277	0.277	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.034	-0.010	5.368	0.057	0.057	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.017	-0.014	8.763	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.832	-0.882	10.823	0.220	0.220	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.002	-0.010	13.243	-0.050	-0.050	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.051	-0.031	15.633	0.001	0.001	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.798	-0.887	19.429	0.082	0.082	0.000	0.000	0.000	0.000
12	A	13	LYS	1	0.973	1.000	22.614	-0.146	-0.146	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.007	0.015	20.754	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.026	0.019	18.091	0.026	0.026	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.036	-0.026	15.499	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.023	0.008	13.911	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.018	0.002	11.499	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.001	0.016	11.132	-0.116	-0.116	0.000	0.000	0.000	0.000
19	A	20	ASN	0	0.029	0.003	7.008	0.405	0.405	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.824	0.903	10.012	0.421	0.421	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.021	-0.021	10.999	0.181	0.181	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.041	-0.025	12.309	0.119	0.119	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.873	0.914	14.560	0.694	0.694	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.018	-0.006	16.310	0.076	0.076	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.006	-0.021	14.151	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.010	0.019	16.406	0.066	0.066	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.017	-0.007	17.120	-0.043	-0.043	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.760	-0.857	15.641	-0.389	-0.389	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.028	-0.001	17.813	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	31	GLN	0	0.031	0.039	10.897	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	32	LEU	0	0.014	0.004	12.634	0.058	0.058	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.003	-0.010	14.461	0.050	0.050	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.007	-0.017	15.544	0.050	0.050	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.812	-0.887	8.727	0.149	0.149	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.027	-0.026	13.248	0.055	0.055	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.953	0.981	15.831	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.030	0.035	13.047	0.024	0.024	0.000	0.000	0.000	0.000
38	A	39	ARG	1	0.811	0.881	7.589	-0.319	-0.319	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.001	0.008	14.736	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.875	-0.933	18.493	0.242	0.242	0.000	0.000	0.000	0.000
41	A	42	SER	0	-0.002	-0.019	15.561	0.031	0.031	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.019	-0.004	17.780	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	ILE	0	-0.026	-0.011	19.475	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	45	ASN	0	-0.047	-0.037	21.168	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.816	-0.890	19.516	0.300	0.300	0.000	0.000	0.000	0.000
46	A	47	THR	0	-0.007	-0.021	21.657	-0.024	-0.024	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.132	-0.074	21.587	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.067	-0.010	19.886	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.807	0.876	23.096	-0.107	-0.107	0.000	0.000	0.000	0.000
50	A	51	VAL	0	-0.027	-0.008	24.315	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.019	0.011	19.876	0.016	0.016	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.011	-0.011	19.444	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.014	-0.001	18.093	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.897	0.926	14.152	0.116	0.116	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.042	-0.016	14.806	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.007	0.010	10.506	0.149	0.149	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.017	0.004	14.295	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.918	0.947	16.105	0.425	0.425	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.015	0.001	18.859	0.064	0.064	0.000	0.000	0.000	0.000
60	A	61	PHE	0	0.006	0.032	18.449	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.004	-0.026	18.645	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	63	ALA	0	-0.019	-0.011	20.459	0.037	0.037	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.011	0.016	21.959	0.024	0.024	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.009	0.021	21.615	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.779	-0.864	17.366	-0.501	-0.501	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.034	0.001	20.262	0.029	0.029	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.040	-0.035	17.472	0.013	0.013	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.012	-0.012	19.257	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	MET	0	-0.014	-0.003	20.822	0.030	0.030	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.029	-0.019	23.724	0.017	0.017	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.023	-0.013	21.616	0.018	0.018	0.000	0.000	0.000	0.000
72	A	73	MET	0	-0.004	0.005	24.130	0.018	0.018	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.030	-0.026	26.121	0.013	0.013	0.000	0.000	0.000	0.000
74	A	75	ASN	0	-0.101	-0.055	27.509	0.012	0.012	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.045	0.005	22.409	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.016	-0.052	28.705	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.946	-0.979	30.845	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	79	GLU	-1	-0.897	-0.949	31.103	0.007	0.007	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.793	-0.862	26.900	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.040	-0.033	26.836	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.028	0.015	28.426	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.917	-0.967	25.438	0.037	0.037	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.831	-0.904	22.401	-0.094	-0.094	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.016	-0.025	24.207	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.014	-0.005	26.628	0.001	0.001	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.044	0.001	19.691	0.017	0.017	0.000	0.000	0.000	0.000
87	A	88	LEU	0	0.023	0.008	22.644	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.020	-0.002	23.834	0.005	0.005	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.047	-0.037	23.855	0.020	0.020	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.004	0.024	19.593	0.015	0.015	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.066	-0.016	22.931	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.034	-0.017	26.101	0.004	0.004	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.025	-0.009	23.289	0.012	0.012	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.013	-0.006	22.110	0.008	0.008	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.095	-0.050	25.273	0.004	0.004	0.000	0.000	0.000	0.000
96	A	97	GLN	0	-0.034	-0.010	27.993	0.003	0.003	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.018	0.021	25.361	0.017	0.017	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.014	-0.017	27.259	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	100	LYS	1	0.784	0.911	23.278	-0.173	-0.173	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.000	-0.001	27.744	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	THR	0	0.000	-0.011	24.454	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.001	-0.011	23.801	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.035	0.023	22.429	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.024	-0.008	19.083	0.015	0.015	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.016	-0.012	20.839	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	107	GLN	0	0.091	0.028	17.855	0.049	0.049	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.003	0.003	22.470	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.037	-0.024	23.740	0.021	0.021	0.000	0.000	0.000	0.000
109	A	110	ALA	0	0.070	0.030	22.887	-0.024	-0.024	0.000	0.000	0.000	0.000
110	A	111	PHE	0	-0.046	-0.037	24.458	0.023	0.023	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.066	0.042	25.081	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	113	GLY	0	0.017	-0.005	24.230	0.010	0.010	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.020	0.010	22.574	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.007	0.000	23.480	0.010	0.010	0.000	0.000	0.000	0.000
115	A	116	GLY	0	-0.001	-0.004	26.713	0.015	0.015	0.000	0.000	0.000	0.000
116	A	117	LEU	0	0.030	-0.003	20.039	0.016	0.016	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.013	-0.003	24.325	0.014	0.014	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.014	0.010	26.286	0.012	0.012	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.005	-0.002	25.847	0.011	0.011	0.000	0.000	0.000	0.000
120	A	121	CYS	0	-0.064	-0.011	24.614	0.014	0.014	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.825	-0.873	27.238	0.022	0.022	0.000	0.000	0.000	0.000
122	A	123	ILE	0	-0.066	-0.031	28.220	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.019	0.019	26.668	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	ILE	0	-0.021	-0.012	25.498	0.006	0.006	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.018	0.016	25.555	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.004	-0.026	25.193	0.007	0.007	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.001	-0.042	27.170	0.003	0.003	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.041	-0.032	27.474	0.005	0.005	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.072	-0.026	26.269	-0.015	-0.015	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.859	0.921	26.351	0.214	0.214	0.000	0.000	0.000	0.000
131	A	132	PHE	0	0.041	0.021	26.874	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.063	-0.034	29.306	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.022	0.003	29.639	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.000	-0.027	29.615	0.002	0.002	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.781	-0.894	29.441	-0.119	-0.119	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.054	0.032	32.556	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.800	0.896	34.200	0.115	0.115	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.031	-0.015	29.327	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	GLY	0	-0.006	0.011	33.873	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.007	0.010	30.343	0.005	0.005	0.000	0.000	0.000	0.000
141	A	142	ILE	0	0.041	0.000	33.803	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.020	0.025	31.548	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.001	-0.008	32.511	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	VAL	0	0.060	0.031	27.613	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.006	-0.001	27.305	0.006	0.006	0.000	0.000	0.000	0.000
146	A	147	SER	0	-0.043	-0.022	30.337	0.005	0.005	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.017	0.007	32.947	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	TYR	0	0.022	0.007	30.609	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	VAL	0	0.036	0.016	31.517	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.041	-0.026	33.632	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.810	0.901	30.420	0.015	0.015	0.000	0.000	0.000	0.000
152	A	153	ALA	0	-0.018	0.006	32.890	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.007	0.001	34.717	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.018	0.019	37.508	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.844	-0.921	40.081	-0.033	-0.033	0.000	0.000	0.000	0.000
156	A	157	ARG	1	0.954	0.970	41.868	0.033	0.033	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.044	0.019	39.513	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.037	0.023	37.245	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.843	0.902	38.170	0.033	0.033	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.039	-0.016	40.229	0.000	0.000	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.027	0.014	35.287	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.037	-0.026	34.006	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.045	-0.011	37.417	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	SER	0	-0.024	-0.042	38.995	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.019	0.017	34.631	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.888	-0.906	34.956	-0.089	-0.089	0.000	0.000	0.000	0.000
167	A	168	VAL	0	-0.019	-0.005	31.120	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.004	-0.003	32.619	0.006	0.006	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.781	-0.887	32.116	-0.104	-0.104	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.056	0.030	30.108	0.008	0.008	0.000	0.000	0.000	0.000
171	A	172	THR	0	-0.009	-0.019	31.803	0.009	0.009	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.907	0.954	35.534	0.072	0.072	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.025	0.013	31.955	0.007	0.007	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.011	0.007	33.987	0.007	0.007	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.099	-0.059	35.138	0.007	0.007	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.052	-0.031	36.416	0.004	0.004	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.031	-0.017	35.952	0.005	0.005	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.028	0.003	30.247	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	VAL	0	-0.009	-0.009	28.733	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.050	0.024	31.312	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	HIS	0	-0.002	-0.006	29.926	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	CYS	0	-0.008	-0.004	30.412	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.006	0.010	27.472	0.007	0.007	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.060	0.017	29.058	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.767	-0.835	25.629	-0.162	-0.162	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.937	-0.961	24.535	-0.169	-0.169	0.000	0.000	0.000	0.000
187	A	188	THR	0	-0.075	-0.033	25.071	0.011	0.011	0.000	0.000	0.000	0.000
188	A	189	LEU	0	0.018	0.016	21.973	0.014	0.014	0.000	0.000	0.000	0.000
189	A	190	LEU	0	0.016	0.014	17.815	0.013	0.013	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.851	-0.942	21.625	-0.093	-0.093	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.052	-0.019	24.201	0.018	0.018	0.000	0.000	0.000	0.000
192	A	193	THR	0	0.011	-0.016	21.830	0.014	0.014	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.003	-0.002	19.003	0.015	0.015	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.944	0.980	23.153	0.041	0.041	0.000	0.000	0.000	0.000
195	A	196	TYR	0	0.048	0.029	26.804	0.010	0.010	0.000	0.000	0.000	0.000
196	A	197	ALA	0	0.015	0.002	23.804	0.008	0.008	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.022	-0.015	25.413	0.011	0.011	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.066	-0.029	26.785	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	ILE	0	-0.010	0.008	28.483	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.031	-0.016	25.920	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.025	-0.018	28.120	0.013	0.013	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.046	-0.020	31.101	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.012	0.022	33.077	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.035	0.021	31.281	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.814	-0.899	33.044	0.095	0.095	0.000	0.000	0.000	0.000
206	A	207	ALA	0	0.013	0.001	35.649	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	VAL	0	0.014	0.026	31.443	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	209	LYS	1	0.817	0.892	30.506	-0.103	-0.103	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.030	-0.033	33.984	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.020	-0.018	36.624	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.818	0.910	29.394	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	213	GLN	0	0.022	0.012	35.430	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.012	-0.008	37.359	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.001	-0.005	37.708	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.005	-0.012	32.915	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	TYR	0	-0.025	0.008	38.620	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.016	-0.010	41.844	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	ALA	0	0.021	0.026	41.012	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	ASN	0	-0.054	-0.036	42.657	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	LYS	1	0.849	0.938	43.917	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.889	0.932	48.223	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.032	0.013	49.906	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	ASP	-1	-0.809	-0.900	52.747	0.013	0.013	0.000	0.000	0.000	0.000
224	A	225	GLU	-1	-0.812	-0.907	54.752	0.016	0.016	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.970	-0.965	52.788	0.023	0.023	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.027	0.021	47.659	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	VAL	0	0.006	0.012	50.780	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.861	0.909	52.752	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	230	TYR	0	0.021	0.020	43.780	0.001	0.001	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.007	-0.015	46.957	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.012	-0.003	48.764	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	SER	0	-0.053	-0.039	49.855	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.038	0.021	42.865	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.006	-0.009	45.621	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	ALA	0	-0.033	-0.017	47.457	0.001	0.001	0.000	0.000	0.000	0.000
236	A	237	HIS	0	0.044	0.016	43.871	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.838	0.910	39.705	-0.055	-0.055	0.000	0.000	0.000	0.000
238	A	239	ARG	1	0.914	0.967	44.701	-0.027	-0.027	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.005	0.014	47.309	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	SER	0	-0.023	-0.004	42.487	0.003	0.003	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.826	-0.920	41.304	0.067	0.067	0.000	0.000	0.000	0.000
242	A	243	GLU	-1	-0.766	-0.880	36.595	0.065	0.065	0.000	0.000	0.000	0.000
243	A	244	GLY	0	-0.013	0.003	40.713	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.033	-0.031	43.723	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.757	-0.857	39.974	0.060	0.060	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.015	-0.002	42.045	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.051	-0.026	42.771	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	LYS	1	0.835	0.912	42.737	-0.058	-0.058	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.004	0.002	42.237	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.026	-0.012	44.305	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.059	-0.033	45.645	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	ASN	0	-0.073	-0.055	46.993	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	254	LYS	1	0.874	0.946	45.488	-0.025	-0.025	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.829	-0.886	42.840	0.050	0.050	0.000	0.000	0.000	0.000
255	A	256	ILE	0	-0.017	-0.021	36.356	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	257	PRO	0	-0.009	0.007	37.201	0.002	0.002	0.000	0.000	0.000	0.000
257	A	258	ASN	0	-0.034	-0.039	36.912	0.007	0.007	0.000	0.000	0.000	0.000
258	A	259	TRP	0	-0.015	0.011	33.577	0.006	0.006	0.000	0.000	0.000	0.000
259	A	260	ASN	0	-0.015	-0.017	32.138	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)