FMO DATABASE

FMODB ID: 14KJZ

Calculation Name: 1WSC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WSC

Chain ID: A

ChEMBL ID:

UniProt ID: Q976G0

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2660432.70012
FMO2-HF: Nuclear repulsion	2572593.051617
FMO2-HF: Total energy	-87839.648503
FMO2-MP2: Total energy	-88098.368633

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:3:GLN)

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-10.473	-11.585	22.242	-9.415	-11.712	0.034

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.069 / q_NPA : 0.042

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	5	GLN	0	-0.037	-0.060	3.354	-0.759	2.949	0.008	-1.935	-1.780	0.007
4	A	6	LEU	0	-0.051	-0.014	1.772	0.525	-0.271	9.197	-3.419	-4.982	0.005
5	A	7	VAL	0	0.013	0.001	2.502	-4.254	-3.555	1.486	-0.444	-1.741	-0.018
6	A	8	ALA	0	0.008	0.012	3.918	0.230	0.469	0.000	-0.036	-0.203	0.000
7	A	9	VAL	0	0.091	0.029	5.443	0.159	0.159	0.000	0.000	0.000	0.000
8	A	10	ASN	0	-0.025	-0.003	7.746	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.813	-0.889	5.491	-4.575	-4.575	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.079	-0.034	9.970	0.029	0.029	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.061	0.026	12.636	0.228	0.228	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.839	-0.943	15.945	-0.312	-0.312	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.010	0.005	18.454	0.055	0.055	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.017	0.008	13.070	0.013	0.013	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.023	0.022	16.246	0.004	0.004	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.827	0.918	18.037	0.363	0.363	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.022	-0.010	17.509	0.032	0.032	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.010	-0.007	13.886	0.029	0.029	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.037	0.019	18.177	0.046	0.046	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.884	0.924	21.725	0.414	0.414	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.000	0.011	17.600	0.025	0.025	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.013	0.012	21.442	0.032	0.032	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.768	0.868	22.798	0.231	0.231	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.784	-0.874	24.748	-0.341	-0.341	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.002	0.004	22.983	0.007	0.007	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.000	0.008	25.524	0.023	0.023	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.019	0.017	28.231	0.019	0.019	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.047	-0.015	28.109	0.010	0.010	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.874	0.928	27.009	0.268	0.268	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.019	0.011	31.055	0.016	0.016	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.022	-0.008	33.325	0.015	0.015	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.073	-0.028	33.520	0.006	0.006	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.003	0.004	28.269	0.003	0.003	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.892	0.924	32.173	0.180	0.180	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.006	0.007	26.440	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.017	0.007	27.900	0.024	0.024	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.007	-0.013	23.230	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.889	-0.935	22.609	-0.444	-0.444	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.812	-0.899	22.306	-0.452	-0.452	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.121	-0.079	23.336	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.025	0.012	18.673	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.033	-0.018	18.531	-0.091	-0.091	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.067	-0.034	19.423	-0.038	-0.038	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.023	-0.001	17.402	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.008	-0.021	16.259	-0.095	-0.095	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.833	-0.904	12.801	-1.494	-1.494	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.024	-0.018	10.040	-0.076	-0.076	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.008	0.009	8.382	-0.443	-0.443	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.003	0.004	9.261	-0.141	-0.141	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.029	-0.022	10.378	0.345	0.345	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.837	0.910	3.747	5.975	6.105	-0.001	-0.012	-0.117	0.000
52	A	54	LYS	1	0.865	0.923	6.107	2.936	2.936	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.031	0.012	6.524	-0.459	-0.459	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.009	0.001	9.061	0.087	0.087	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.017	0.006	12.260	-0.070	-0.070	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.025	0.008	15.240	0.058	0.058	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.033	-0.017	18.699	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.034	-0.016	21.632	0.028	0.028	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.015	0.008	24.702	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.775	-0.854	27.227	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.013	-0.021	30.241	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	64	TYR	0	0.040	0.004	33.322	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	TYR	0	0.011	-0.003	34.600	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.038	-0.014	36.471	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.022	-0.017	36.624	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.000	0.003	34.747	0.007	0.007	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.009	-0.024	30.565	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.006	0.005	33.660	0.015	0.015	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.048	-0.004	28.558	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.782	0.865	30.388	0.068	0.068	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.027	0.023	29.360	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	74	CYS	0	-0.106	-0.056	23.695	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	ILE	0	0.039	0.023	22.430	0.017	0.017	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.023	0.009	19.593	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.073	-0.023	17.017	0.033	0.033	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.039	-0.011	14.833	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.964	-0.959	15.051	0.259	0.259	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.018	0.001	13.166	0.099	0.099	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.047	-0.014	7.566	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.011	-0.010	10.755	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.006	0.008	10.296	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.048	0.021	9.225	0.309	0.309	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.855	0.929	12.240	1.268	1.268	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.898	-0.959	14.720	-0.814	-0.814	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.073	-0.026	13.044	0.135	0.135	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.043	0.010	15.347	0.108	0.108	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.022	-0.018	17.762	0.080	0.080	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.947	0.964	18.215	0.396	0.396	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.029	0.011	19.426	0.047	0.047	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.024	0.028	21.301	0.040	0.040	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.035	-0.017	23.625	0.032	0.032	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.026	0.006	24.079	0.024	0.024	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.005	0.010	24.656	0.027	0.027	0.000	0.000	0.000	0.000
94	A	96	ALA	0	-0.015	-0.011	26.591	0.018	0.018	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.057	-0.052	29.107	0.011	0.011	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.020	-0.011	27.697	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.713	-0.813	29.073	0.014	0.014	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.011	-0.014	29.907	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.795	0.870	28.092	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.018	0.005	31.240	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.010	0.016	35.337	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.043	0.020	34.016	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.041	-0.014	31.255	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.022	-0.034	34.525	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.927	0.933	36.363	0.127	0.127	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.008	0.004	37.464	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.746	-0.824	35.943	-0.075	-0.075	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.018	0.013	29.666	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.845	-0.917	33.132	-0.160	-0.160	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.068	-0.030	35.358	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.018	0.005	29.710	0.010	0.010	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.006	0.015	27.604	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.047	-0.037	23.532	0.011	0.011	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.814	-0.908	21.373	-0.048	-0.048	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.023	-0.021	16.979	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.001	0.009	15.424	0.014	0.014	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.034	-0.019	10.470	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.009	0.000	10.750	0.089	0.089	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.006	0.005	5.058	-0.100	-0.100	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.901	0.944	5.473	-3.972	-3.972	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.024	0.017	6.065	1.167	1.167	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.042	-0.042	1.796	-9.922	-15.014	11.552	-3.569	-2.889	0.040
123	A	125	GLU	-1	-0.817	-0.900	6.946	1.563	1.563	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.026	-0.010	8.130	0.887	0.887	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.958	-0.974	9.854	1.449	1.449	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.004	-0.003	11.858	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.861	-0.916	14.683	0.982	0.982	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.043	-0.027	17.956	-0.171	-0.171	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.881	0.955	17.109	-1.190	-1.190	0.000	0.000	0.000	0.000
130	A	132	TRP	0	0.090	0.041	19.578	0.022	0.022	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.947	-0.964	17.355	0.968	0.968	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.030	-0.019	14.468	0.105	0.105	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.031	0.016	15.967	0.131	0.131	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.937	0.971	17.200	-0.706	-0.706	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.828	0.914	11.924	-1.388	-1.388	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.054	-0.006	11.733	0.456	0.456	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.899	0.935	13.740	-0.734	-0.734	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.013	0.007	15.045	0.018	0.018	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.006	0.005	17.116	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.923	-0.959	12.057	0.499	0.499	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.786	-0.887	10.043	2.036	2.036	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.005	0.002	11.734	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.019	-0.027	12.530	0.315	0.315	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.007	-0.009	12.851	-0.173	-0.173	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.009	0.005	15.172	0.163	0.163	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.839	-0.931	15.265	1.221	1.221	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.020	-0.014	18.977	0.051	0.051	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.017	0.015	21.040	-0.071	-0.071	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.006	-0.030	22.572	0.010	0.010	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.036	-0.017	23.569	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.008	0.028	23.824	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	154	SER	0	0.022	0.003	19.052	0.071	0.071	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.043	0.032	19.838	-0.082	-0.082	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.040	-0.009	15.414	0.115	0.115	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.024	-0.023	17.141	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.012	-0.003	16.034	0.109	0.109	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.010	-0.007	13.138	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	160	GLN	0	0.068	0.032	15.869	0.041	0.041	0.000	0.000	0.000	0.000
159	A	161	VAL	0	-0.029	-0.001	19.363	-0.017	-0.017	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.063	0.024	18.367	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.002	0.030	19.949	-0.032	-0.032	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.858	-0.915	22.377	0.227	0.227	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.041	-0.023	24.747	-0.047	-0.047	0.000	0.000	0.000	0.000
164	A	166	CYS	0	-0.125	-0.027	25.692	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	167	TRP	0	0.029	0.014	22.504	0.008	0.008	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.806	-0.870	23.237	0.495	0.495	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.774	-0.923	18.198	0.775	0.775	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.870	-0.951	20.440	0.691	0.691	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.048	-0.040	22.609	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	PHE	0	-0.007	-0.001	15.893	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.006	0.001	16.767	0.041	0.041	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.006	0.003	20.412	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.896	-0.966	23.658	0.407	0.407	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.070	-0.045	18.287	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.082	-0.023	21.656	0.070	0.070	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.031	0.030	23.099	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.859	0.933	22.101	-0.510	-0.510	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.028	-0.008	21.811	-0.020	-0.020	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.026	-0.006	23.817	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.081	-0.044	22.663	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.865	-0.936	26.650	0.395	0.395	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.009	-0.010	26.045	0.049	0.049	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.909	-0.951	25.186	0.528	0.528	0.000	0.000	0.000	0.000
184	A	187	TRP	0	0.066	0.009	19.396	0.080	0.080	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.021	-0.005	19.918	0.092	0.092	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.013	-0.007	22.355	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	190	ASN	0	0.019	-0.026	19.432	0.097	0.097	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.882	0.951	19.501	-0.467	-0.467	0.000	0.000	0.000	0.000
189	A	192	VAL	0	-0.023	-0.001	18.949	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.870	0.942	14.523	-1.411	-1.411	0.000	0.000	0.000	0.000
191	A	194	ILE	0	0.040	0.019	13.744	-0.122	-0.122	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.817	0.911	9.885	-1.472	-1.472	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.812	0.896	8.204	-3.047	-3.047	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.015	-0.002	7.562	0.715	0.715	0.000	0.000	0.000	0.000
195	A	198	GLN	0	0.028	0.016	6.254	-0.452	-0.452	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.040	-0.005	9.565	-0.112	-0.112	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.056	-0.017	11.941	0.014	0.014	0.000	0.000	0.000	0.000
198	A	201	ILE	0	0.010	0.011	14.324	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	202	PHE	0	0.016	0.023	14.553	-0.017	-0.017	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.864	0.907	19.775	0.063	0.063	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.739	-0.843	23.446	-0.208	-0.208	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.801	-0.872	26.683	-0.115	-0.115	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.928	0.941	29.290	0.127	0.127	0.000	0.000	0.000	0.000
204	A	207	PRO	0	-0.010	0.006	30.456	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.840	0.915	29.286	0.168	0.168	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.079	-0.022	28.525	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.843	-0.950	27.331	-0.313	-0.313	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.832	0.907	26.716	0.121	0.121	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.019	0.002	20.554	0.011	0.011	0.000	0.000	0.000	0.000
210	A	213	LEU	0	0.020	0.009	23.774	0.000	0.000	0.000	0.000	0.000	0.000
211	A	214	ILE	0	-0.018	-0.016	17.639	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	215	ILE	0	-0.002	0.001	19.435	0.030	0.030	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.901	0.925	15.499	0.043	0.043	0.000	0.000	0.000	0.000
214	A	217	PRO	0	-0.015	-0.010	14.515	0.007	0.007	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.043	0.020	16.521	0.012	0.012	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.907	-0.939	18.336	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.028	-0.011	20.844	-0.025	-0.025	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.887	0.946	23.139	-0.113	-0.113	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.900	0.921	27.597	-0.260	-0.260	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.892	0.935	30.097	-0.242	-0.242	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.915	-0.950	29.548	0.171	0.171	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.913	-0.960	29.934	0.121	0.121	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.052	-0.019	33.555	-0.002	-0.002	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLN)