FMO DATABASE

FMODB ID: GNGQ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2657660.114278
FMO2-HF: Nuclear repulsion	2569819.736589
FMO2-HF: Total energy	-87840.377688
FMO2-MP2: Total energy	-88098.999126

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.
-12.738	-11.288	14.744	-7.093	-9.102	0.024

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 : 0.065 / q_NPA : 0.029

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	-0.007	-0.029	3.902	0.695	2.496	-0.005	-0.870	-0.926	0.003
4	A	6	LEU	0	-0.029	0.001	1.754	-0.381	0.621	5.614	-2.639	-3.977	0.005
5	A	7	VAL	0	0.006	0.002	2.581	-5.328	-3.752	0.840	-1.034	-1.382	-0.015
6	A	8	ALA	0	-0.003	-0.002	3.599	-0.490	-0.172	0.002	-0.064	-0.257	0.000
7	A	9	VAL	0	0.064	0.022	5.341	0.334	0.365	-0.001	0.000	-0.030	0.000
8	A	10	ASN	0	-0.012	-0.006	7.289	0.034	0.034	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.781	-0.878	5.554	-3.947	-3.947	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.069	-0.020	9.855	0.117	0.117	0.000	0.000	0.000	0.000
11	A	13	ASN	0	0.048	0.012	12.483	0.235	0.235	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.835	-0.937	15.646	-0.332	-0.332	0.000	0.000	0.000	0.000
13	A	15	ASN	0	0.013	0.009	18.344	0.056	0.056	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.014	0.007	12.759	0.010	0.010	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.037	0.023	15.986	0.016	0.016	0.000	0.000	0.000	0.000
16	A	18	LYS	1	0.786	0.891	18.025	0.349	0.349	0.000	0.000	0.000	0.000
17	A	19	VAL	0	0.007	0.007	17.688	0.038	0.038	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.007	0.000	13.864	0.024	0.024	0.000	0.000	0.000	0.000
19	A	21	ILE	0	0.026	0.010	18.213	0.047	0.047	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.854	0.907	21.808	0.372	0.372	0.000	0.000	0.000	0.000
21	A	23	ILE	0	-0.016	-0.005	17.400	0.027	0.027	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.021	0.004	21.360	0.034	0.034	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.785	0.869	22.775	0.219	0.219	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.799	-0.868	24.523	-0.303	-0.303	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.004	-0.025	22.682	0.015	0.015	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.009	0.015	25.671	0.024	0.024	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.018	0.013	28.346	0.018	0.018	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.064	-0.028	28.164	0.012	0.012	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.847	0.909	27.467	0.203	0.203	0.000	0.000	0.000	0.000
30	A	32	LEU	0	0.008	0.021	31.263	0.014	0.014	0.000	0.000	0.000	0.000
31	A	33	GLY	0	-0.013	-0.002	33.350	0.010	0.010	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.037	-0.006	33.725	0.005	0.005	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.005	0.001	28.177	0.004	0.004	0.000	0.000	0.000	0.000
34	A	36	LYS	1	0.841	0.908	31.983	0.153	0.153	0.000	0.000	0.000	0.000
35	A	37	ILE	0	0.029	0.018	26.171	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.027	0.010	27.320	0.022	0.022	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.001	-0.010	22.998	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.911	-0.945	22.707	-0.340	-0.340	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.815	-0.892	22.350	-0.359	-0.359	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.095	-0.056	23.131	-0.045	-0.045	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.014	0.010	18.454	-0.042	-0.042	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.017	-0.020	18.148	-0.084	-0.084	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.080	-0.045	18.889	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.004	-0.003	17.208	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	47	ASN	0	-0.012	-0.012	15.996	-0.099	-0.099	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.828	-0.905	12.459	-1.365	-1.365	0.000	0.000	0.000	0.000
47	A	49	PRO	0	0.019	-0.012	9.346	-0.074	-0.074	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.027	-0.011	8.034	-0.405	-0.405	0.000	0.000	0.000	0.000
49	A	51	LEU	0	0.009	0.005	9.457	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	52	ASN	0	-0.034	-0.018	10.509	0.280	0.280	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.818	0.911	3.326	5.578	5.849	0.006	-0.054	-0.223	0.000
52	A	54	LYS	1	0.857	0.929	6.301	2.150	2.150	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.034	0.007	6.577	-0.400	-0.400	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.009	0.008	9.161	0.138	0.138	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.006	-0.003	12.159	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.019	0.001	15.085	0.071	0.071	0.000	0.000	0.000	0.000
57	A	59	VAL	0	-0.023	0.002	18.662	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.035	-0.036	21.562	0.034	0.034	0.000	0.000	0.000	0.000
59	A	61	LEU	0	0.021	0.019	24.681	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.766	-0.867	27.471	-0.055	-0.055	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.015	-0.004	30.511	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	64	TYR	0	0.051	0.015	33.351	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	TYR	0	-0.004	-0.008	34.825	0.001	0.001	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.033	-0.019	36.642	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	ASN	0	-0.028	-0.016	36.701	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	68	SER	0	0.001	0.006	34.701	0.005	0.005	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.002	-0.022	30.714	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.017	-0.003	33.838	0.014	0.014	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.038	-0.009	28.408	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.731	0.823	30.696	0.062	0.062	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.035	0.027	29.555	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	CYS	0	-0.106	-0.071	23.518	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	75	ILE	0	0.014	0.016	22.542	0.021	0.021	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.034	0.003	19.286	-0.040	-0.040	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.084	-0.032	17.058	0.034	0.034	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.036	-0.011	14.715	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.957	-0.955	14.921	0.348	0.348	0.000	0.000	0.000	0.000
78	A	80	ALA	0	0.017	-0.001	13.530	0.115	0.115	0.000	0.000	0.000	0.000
79	A	81	VAL	0	-0.044	-0.015	7.949	-0.077	-0.077	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.016	-0.011	10.994	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	83	PRO	0	0.005	0.007	10.462	-0.128	-0.128	0.000	0.000	0.000	0.000
82	A	84	LEU	0	0.037	0.018	9.378	0.263	0.263	0.000	0.000	0.000	0.000
83	A	85	LYS	1	0.853	0.925	12.328	1.079	1.079	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.877	-0.956	15.036	-0.642	-0.642	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.072	-0.024	13.124	0.112	0.112	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.049	0.021	15.511	0.090	0.090	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.027	0.031	17.916	0.080	0.080	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.946	0.968	18.412	0.251	0.251	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.017	0.009	19.497	0.042	0.042	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.027	0.020	21.404	0.031	0.031	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.036	-0.018	23.804	0.024	0.024	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.026	0.010	24.356	0.019	0.019	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.008	-0.003	24.710	0.020	0.020	0.000	0.000	0.000	0.000
94	A	96	ALA	0	0.001	0.005	26.681	0.011	0.011	0.000	0.000	0.000	0.000
95	A	97	PHE	0	-0.071	-0.052	29.315	0.007	0.007	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.029	-0.015	28.233	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.700	-0.809	29.244	0.014	0.014	0.000	0.000	0.000	0.000
98	A	100	PRO	0	-0.015	-0.019	30.060	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.800	0.877	27.731	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	102	PHE	0	-0.006	0.007	31.313	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	PRO	0	0.013	0.015	35.633	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	PRO	0	0.044	0.029	34.167	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	LEU	0	-0.013	0.007	31.344	0.002	0.002	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.026	-0.042	34.699	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.928	0.938	36.682	0.104	0.104	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.021	0.023	37.861	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.742	-0.823	35.885	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.015	0.015	29.951	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.856	-0.917	33.110	-0.151	-0.151	0.000	0.000	0.000	0.000
110	A	112	ASN	0	-0.066	-0.037	35.417	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.017	0.008	29.769	0.008	0.008	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.015	0.012	27.537	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	115	ILE	0	-0.027	-0.014	23.638	0.010	0.010	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.791	-0.869	21.449	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.012	-0.019	17.088	0.005	0.005	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.003	0.013	15.671	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.029	-0.020	10.661	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	120	LEU	0	0.008	0.003	10.536	0.043	0.043	0.000	0.000	0.000	0.000
119	A	121	THR	0	-0.003	-0.005	4.854	-0.038	-0.038	0.000	0.000	0.000	0.000
120	A	122	LYS	1	0.896	0.936	5.320	-4.910	-4.910	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.009	0.011	6.195	1.024	1.024	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.027	-0.018	1.855	-8.945	-12.494	8.288	-2.432	-2.307	0.031
123	A	125	GLU	-1	-0.792	-0.885	7.192	1.285	1.285	0.000	0.000	0.000	0.000
124	A	126	ILE	0	-0.028	-0.014	8.912	0.536	0.536	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.899	-0.953	10.495	1.253	1.253	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.025	-0.015	12.463	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.854	-0.913	15.180	0.804	0.804	0.000	0.000	0.000	0.000
128	A	130	ASN	0	-0.071	-0.035	18.406	-0.128	-0.128	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.856	0.929	17.907	-0.954	-0.954	0.000	0.000	0.000	0.000
130	A	132	TRP	0	0.074	0.020	20.184	0.013	0.013	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.856	-0.908	17.379	0.723	0.723	0.000	0.000	0.000	0.000
132	A	134	LEU	0	-0.008	0.012	14.864	0.058	0.058	0.000	0.000	0.000	0.000
133	A	135	PRO	0	0.014	0.004	16.181	0.081	0.081	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.792	0.886	17.719	-0.575	-0.575	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.839	0.904	12.368	-0.981	-0.981	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.071	-0.011	12.096	0.312	0.312	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.853	0.898	13.687	-0.385	-0.385	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.027	0.010	14.897	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	141	GLY	0	0.000	0.006	17.032	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	142	GLU	-1	-0.858	-0.925	11.498	0.157	0.157	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.777	-0.875	10.053	1.310	1.310	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.006	0.002	11.826	-0.133	-0.133	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.014	-0.022	12.295	0.269	0.269	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.010	-0.011	13.179	-0.145	-0.145	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.033	0.018	15.351	0.142	0.142	0.000	0.000	0.000	0.000
146	A	148	GLU	-1	-0.818	-0.915	15.421	1.201	1.201	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.036	-0.022	19.359	0.036	0.036	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.041	0.022	21.261	-0.061	-0.061	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.006	-0.028	22.613	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.041	-0.009	23.894	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.011	0.019	24.325	-0.032	-0.032	0.000	0.000	0.000	0.000
152	A	154	SER	0	0.002	-0.001	19.104	0.069	0.069	0.000	0.000	0.000	0.000
153	A	155	GLY	0	0.053	0.038	20.135	-0.073	-0.073	0.000	0.000	0.000	0.000
154	A	156	LEU	0	-0.044	-0.016	15.838	0.092	0.092	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.014	-0.023	17.303	-0.101	-0.101	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.002	0.005	15.957	0.080	0.080	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.039	0.010	13.028	-0.021	-0.021	0.000	0.000	0.000	0.000
158	A	160	GLN	0	0.047	0.028	15.887	0.016	0.016	0.000	0.000	0.000	0.000
159	A	161	VAL	0	-0.022	-0.002	19.308	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.056	0.015	18.518	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.006	0.027	19.696	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.836	-0.903	22.321	0.148	0.148	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.040	-0.031	24.641	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	166	CYS	0	-0.122	-0.013	25.498	0.004	0.004	0.000	0.000	0.000	0.000
165	A	167	TRP	0	0.026	0.009	22.476	0.009	0.009	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.810	-0.878	23.046	0.339	0.339	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.775	-0.905	17.906	0.539	0.539	0.000	0.000	0.000	0.000
168	A	170	GLU	-1	-0.805	-0.908	20.560	0.528	0.528	0.000	0.000	0.000	0.000
169	A	171	THR	0	-0.039	-0.032	23.020	0.010	0.010	0.000	0.000	0.000	0.000
170	A	172	PHE	0	-0.015	-0.007	15.812	0.004	0.004	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.005	0.002	17.239	0.044	0.044	0.000	0.000	0.000	0.000
172	A	174	ALA	0	-0.011	0.011	20.667	0.009	0.009	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.900	-0.964	23.525	0.323	0.323	0.000	0.000	0.000	0.000
174	A	176	THR	0	-0.064	-0.052	18.139	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.099	-0.029	21.494	0.084	0.084	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.036	0.036	23.379	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.873	0.930	22.197	-0.415	-0.415	0.000	0.000	0.000	0.000
178	A	180	ALA	0	-0.028	-0.001	21.792	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	181	GLY	0	-0.037	-0.014	23.795	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	182	LEU	0	-0.064	-0.042	23.250	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.859	-0.932	27.165	0.350	0.350	0.000	0.000	0.000	0.000
182	A	184	PRO	0	-0.003	-0.013	26.522	0.038	0.038	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.868	-0.934	25.614	0.419	0.419	0.000	0.000	0.000	0.000
184	A	187	TRP	0	0.052	0.004	19.803	0.062	0.062	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.011	-0.006	20.443	0.073	0.073	0.000	0.000	0.000	0.000
186	A	189	ASN	0	-0.037	-0.013	23.113	0.012	0.012	0.000	0.000	0.000	0.000
187	A	190	ASN	0	0.017	-0.027	19.308	0.102	0.102	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.918	0.960	20.032	-0.410	-0.410	0.000	0.000	0.000	0.000
189	A	192	VAL	0	-0.015	0.014	19.482	0.016	0.016	0.000	0.000	0.000	0.000
190	A	193	LYS	1	0.831	0.922	14.176	-1.442	-1.442	0.000	0.000	0.000	0.000
191	A	194	ILE	0	0.045	0.018	14.169	-0.121	-0.121	0.000	0.000	0.000	0.000
192	A	195	LYS	1	0.761	0.872	10.231	-1.310	-1.310	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.807	0.891	8.305	-2.146	-2.146	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.022	-0.006	7.601	0.711	0.711	0.000	0.000	0.000	0.000
195	A	198	GLN	0	0.038	0.020	6.145	-0.472	-0.472	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.008	-0.017	9.478	-0.088	-0.088	0.000	0.000	0.000	0.000
197	A	200	ILE	0	-0.047	-0.018	11.937	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	201	ILE	0	0.003	0.009	14.234	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	202	PHE	0	0.024	0.024	14.641	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.837	0.892	19.773	0.108	0.108	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.756	-0.868	23.529	-0.208	-0.208	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.805	-0.885	26.668	-0.142	-0.142	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.931	0.956	29.351	0.131	0.131	0.000	0.000	0.000	0.000
204	A	207	PRO	0	-0.031	-0.002	30.788	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	208	LYS	1	0.822	0.898	29.300	0.158	0.158	0.000	0.000	0.000	0.000
206	A	209	SER	0	-0.057	-0.017	28.050	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	210	GLU	-1	-0.849	-0.942	27.381	-0.299	-0.299	0.000	0.000	0.000	0.000
208	A	211	LYS	1	0.848	0.921	26.853	0.146	0.146	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.040	-0.008	20.671	0.008	0.008	0.000	0.000	0.000	0.000
210	A	213	LEU	0	0.020	0.007	23.775	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	ILE	0	-0.014	-0.009	17.536	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	215	ILE	0	-0.017	-0.006	19.325	0.025	0.025	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.839	0.895	15.551	0.173	0.173	0.000	0.000	0.000	0.000
214	A	217	PRO	0	-0.005	-0.016	14.736	0.016	0.016	0.000	0.000	0.000	0.000
215	A	218	SER	0	0.031	0.018	16.342	0.011	0.011	0.000	0.000	0.000	0.000
216	A	219	GLU	-1	-0.862	-0.907	18.250	-0.138	-0.138	0.000	0.000	0.000	0.000
217	A	220	VAL	0	-0.047	-0.012	21.001	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.827	0.904	23.317	-0.034	-0.034	0.000	0.000	0.000	0.000
219	A	223	LYS	1	0.844	0.892	27.490	-0.172	-0.172	0.000	0.000	0.000	0.000
220	A	224	LYS	1	0.903	0.931	30.059	-0.162	-0.162	0.000	0.000	0.000	0.000
221	A	225	GLU	-1	-0.865	-0.912	28.558	0.079	0.079	0.000	0.000	0.000	0.000
222	A	226	GLU	-1	-0.877	-0.940	30.093	0.044	0.044	0.000	0.000	0.000	0.000
223	A	227	ILE	0	-0.037	-0.011	33.610	0.001	0.001	0.000	0.000	0.000	0.000

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