FMO DATABASE

FMODB ID: GNKV1

Calculation Name: 4W8Z-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W8Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U1S5

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	329
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5346816.109763
FMO2-HF: Nuclear repulsion	5216891.298624
FMO2-HF: Total energy	-129924.81114
FMO2-MP2: Total energy	-130314.379042

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:1:MET)

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

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.
-7.184	-4.134	0.061	-1.444	-1.664	0.005

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / 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	3	ILE	0	-0.001	-0.023	3.804	-0.044	2.064	-0.015	-1.000	-1.093	0.006
4	A	4	GLU	-1	-0.717	-0.789	6.478	-1.113	-1.113	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.878	-0.932	10.215	-0.173	-0.173	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.019	-0.009	12.623	0.014	0.014	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.824	-0.908	16.364	-0.126	-0.126	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.001	0.000	19.549	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.807	-0.905	22.332	-0.120	-0.120	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.024	-0.033	25.946	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.019	0.011	28.900	0.005	0.005	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.047	-0.055	31.700	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.015	-0.003	32.440	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.014	0.014	28.301	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.021	0.001	31.784	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.029	0.018	26.024	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.001	-0.015	29.954	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.830	-0.908	25.956	0.042	0.042	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.013	0.013	30.408	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.005	-0.004	32.646	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.036	-0.031	32.515	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.950	0.985	34.572	-0.075	-0.075	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.868	-0.911	35.992	0.045	0.045	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.052	-0.050	38.474	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.050	0.020	37.051	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.811	-0.872	36.962	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.017	-0.001	35.139	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.962	0.987	30.938	0.012	0.012	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.026	-0.006	29.106	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.031	-0.006	26.827	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.056	0.020	22.786	-0.012	-0.012	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.053	0.017	18.841	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.958	0.975	16.003	-0.156	-0.156	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.006	0.010	19.319	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.025	-0.022	22.443	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.023	0.026	14.710	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.810	0.907	19.346	-0.100	-0.100	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.076	-0.040	20.518	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.052	-0.006	22.145	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.059	0.042	17.775	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.912	0.958	20.835	0.013	0.013	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.022	0.009	23.920	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.033	0.016	20.658	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.075	0.035	21.037	0.002	0.002	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.010	-0.005	23.008	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.086	-0.050	26.207	0.009	0.009	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.093	-0.072	24.129	0.009	0.009	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.005	-0.001	21.789	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.021	0.018	27.714	0.008	0.008	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.923	-0.955	31.021	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.794	-0.892	28.851	0.008	0.008	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.043	-0.045	28.556	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.075	-0.039	27.998	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	LYS	1	1.033	1.031	24.040	0.048	0.048	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.046	-0.019	23.143	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.801	0.889	22.882	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.857	-0.924	22.258	0.079	0.079	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.035	0.011	17.519	0.022	0.022	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.779	-0.869	17.929	0.042	0.042	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.030	-0.026	18.244	0.001	0.001	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.017	0.042	15.046	0.011	0.011	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.002	0.010	13.314	0.053	0.053	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.010	-0.034	13.504	0.037	0.037	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.016	0.016	15.992	0.035	0.035	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.039	-0.031	17.204	-0.048	-0.048	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.018	0.010	20.713	0.022	0.022	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.963	0.993	22.777	-0.236	-0.236	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.867	-0.942	16.875	0.287	0.287	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.952	0.982	10.769	-0.789	-0.789	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.040	-0.030	12.517	0.044	0.044	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.901	0.951	9.839	-0.267	-0.267	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.025	0.030	8.525	0.018	0.018	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.756	0.866	8.470	-0.571	-0.571	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.043	0.020	10.125	-0.130	-0.130	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.027	-0.017	11.559	0.135	0.135	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.009	-0.013	14.328	-0.065	-0.065	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.016	0.019	17.138	0.040	0.040	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.026	-0.010	19.494	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.046	0.021	19.747	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.020	0.005	23.774	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.065	0.035	27.470	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.015	0.000	29.643	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.898	0.952	32.230	0.027	0.027	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.943	0.970	35.744	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.006	0.004	39.142	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.084	0.044	40.646	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.059	0.022	43.833	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.817	0.878	45.990	0.023	0.023	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.857	-0.918	40.576	-0.040	-0.040	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.003	-0.002	41.734	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.883	0.926	46.105	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.796	-0.877	47.220	-0.029	-0.029	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.905	0.972	42.661	0.045	0.045	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.025	-0.005	45.621	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.060	0.013	41.181	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.029	-0.015	44.051	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.028	-0.021	46.413	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.001	0.002	40.319	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	TRP	0	-0.013	-0.021	37.276	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.002	0.014	41.814	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.021	-0.007	40.879	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.008	0.018	37.379	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.004	-0.004	41.038	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.030	-0.007	44.446	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.026	0.006	39.203	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.015	0.005	42.953	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.900	0.947	43.744	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.886	0.946	43.498	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.042	0.036	44.423	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.048	-0.011	40.118	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	ILE	0	0.001	0.006	37.452	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.016	-0.010	38.500	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.039	0.018	35.133	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.084	-0.037	33.926	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.037	0.015	27.351	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.020	0.028	31.884	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.005	-0.006	31.966	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.052	0.036	30.296	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.082	-0.051	28.198	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.879	0.929	23.616	0.134	0.134	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.063	-0.036	21.422	0.032	0.032	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.891	0.949	14.632	0.213	0.213	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.053	-0.038	14.996	0.062	0.062	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.052	0.031	9.485	-0.066	-0.066	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.035	-0.017	9.967	0.214	0.214	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.710	-0.832	5.396	0.274	0.274	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.015	-0.034	4.526	0.632	0.722	-0.001	-0.010	-0.078	0.000
128	A	128	PRO	0	0.030	0.023	3.098	-1.973	-1.265	0.077	-0.389	-0.395	-0.001
129	A	129	SER	0	-0.034	-0.016	4.044	-1.019	-0.875	0.000	-0.045	-0.098	0.000
130	A	130	GLU	-1	-0.761	-0.875	6.496	-1.472	-1.472	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.956	0.969	7.601	0.234	0.234	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.041	-0.024	9.072	0.056	0.056	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.010	0.008	6.971	0.185	0.185	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.892	0.943	9.480	1.052	1.052	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.006	0.010	12.188	0.103	0.103	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.048	-0.009	11.638	0.085	0.085	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.026	-0.017	12.669	0.107	0.107	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.027	0.031	14.505	0.072	0.072	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.050	-0.041	17.058	0.072	0.072	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.053	-0.028	15.834	0.057	0.057	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.092	0.040	18.396	0.058	0.058	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.012	0.012	20.249	0.033	0.033	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.093	-0.047	20.946	0.032	0.032	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.024	-0.011	21.641	0.026	0.026	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.024	0.015	23.878	0.017	0.017	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.054	-0.035	26.213	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.081	-0.015	26.626	0.018	0.018	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.023	-0.027	27.223	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.022	-0.005	24.108	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.044	0.024	27.546	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.032	-0.009	30.011	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.747	0.842	33.653	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.067	0.047	30.617	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.836	0.930	32.710	0.026	0.026	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.812	0.896	34.465	0.028	0.028	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.112	0.051	35.386	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.052	-0.012	33.781	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.044	0.018	30.044	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.027	-0.009	28.607	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.041	-0.003	24.936	0.007	0.007	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.877	0.932	25.872	0.159	0.159	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.045	0.020	20.060	0.015	0.015	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.073	-0.019	22.703	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.896	0.937	19.119	0.245	0.245	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.015	-0.016	16.600	0.029	0.029	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.028	0.027	11.699	0.059	0.059	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.080	-0.082	12.397	-0.087	-0.087	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.794	-0.889	8.820	-2.559	-2.559	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.070	-0.032	10.377	0.129	0.129	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.057	-0.049	12.886	0.134	0.134	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.924	-0.947	15.288	-0.820	-0.820	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.868	-0.924	13.845	-0.839	-0.839	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.062	-0.030	15.721	0.105	0.105	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	0.020	18.203	0.082	0.082	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.106	-0.053	19.029	0.064	0.064	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.019	0.011	21.135	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.053	-0.071	19.523	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.871	-0.917	22.434	-0.322	-0.322	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.004	0.018	26.215	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.009	-0.014	28.657	0.028	0.028	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.008	-0.004	31.858	0.015	0.015	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.017	-0.017	32.693	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.822	-0.902	33.532	-0.157	-0.157	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.720	-0.832	28.975	-0.259	-0.259	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.055	-0.017	28.733	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.816	0.883	29.474	0.141	0.141	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.882	-0.939	28.808	-0.214	-0.214	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.024	-0.023	25.017	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.046	-0.022	25.122	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.919	0.970	26.561	0.199	0.199	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.926	0.979	21.790	0.369	0.369	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.037	0.010	21.226	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.067	-0.025	22.243	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.861	-0.927	23.943	-0.217	-0.217	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.056	0.031	18.010	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.058	-0.054	19.136	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.013	-0.013	20.006	0.015	0.015	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.890	-0.940	19.731	-0.314	-0.314	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.049	-0.016	14.518	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.105	-0.067	16.767	0.033	0.033	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.016	0.014	19.340	0.039	0.039	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.001	0.004	21.611	0.000	0.000	0.000	0.000	0.000	0.000
203	A	210	SER	0	0.018	0.001	35.176	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	211	LEU	0	-0.061	-0.019	35.423	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	212	PRO	0	0.105	0.066	31.950	0.007	0.007	0.000	0.000	0.000	0.000
206	A	213	SER	0	-0.005	-0.005	34.289	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	214	TYR	0	-0.043	-0.033	28.229	0.005	0.005	0.000	0.000	0.000	0.000
208	A	215	ALA	0	-0.041	-0.015	30.772	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	216	THR	0	0.027	0.009	28.747	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	217	LEU	0	0.016	0.007	25.857	0.005	0.005	0.000	0.000	0.000	0.000
211	A	218	LYS	1	1.002	1.017	28.903	0.128	0.128	0.000	0.000	0.000	0.000
212	A	219	PHE	0	0.022	0.013	30.578	0.002	0.002	0.000	0.000	0.000	0.000
213	A	220	SER	0	-0.047	-0.043	31.796	0.007	0.007	0.000	0.000	0.000	0.000
214	A	221	ASP	-1	-0.805	-0.887	34.373	-0.093	-0.093	0.000	0.000	0.000	0.000
215	A	222	VAL	0	0.007	0.010	31.541	0.005	0.005	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.817	-0.889	34.983	-0.083	-0.083	0.000	0.000	0.000	0.000
217	A	224	VAL	0	0.035	0.013	34.914	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	PHE	0	0.011	-0.001	37.988	0.005	0.005	0.000	0.000	0.000	0.000
219	A	226	GLY	0	-0.011	0.025	40.048	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	227	PRO	0	0.023	0.013	39.553	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	228	GLY	0	-0.012	-0.012	40.682	0.006	0.006	0.000	0.000	0.000	0.000
222	A	229	LYS	1	0.888	0.918	41.863	0.060	0.060	0.000	0.000	0.000	0.000
223	A	230	ASN	0	0.013	-0.003	40.226	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	231	THR	0	0.075	0.024	35.901	0.001	0.001	0.000	0.000	0.000	0.000
225	A	232	TRP	0	0.029	-0.001	38.797	0.003	0.003	0.000	0.000	0.000	0.000
226	A	233	GLU	-1	-0.819	-0.878	41.563	-0.065	-0.065	0.000	0.000	0.000	0.000
227	A	234	VAL	0	0.031	0.023	38.614	0.004	0.004	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.023	-0.016	37.335	0.003	0.003	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.019	0.012	41.180	0.004	0.004	0.000	0.000	0.000	0.000
230	A	237	GLN	0	0.037	0.029	43.962	0.007	0.007	0.000	0.000	0.000	0.000
231	A	238	PHE	0	0.040	0.023	38.501	0.004	0.004	0.000	0.000	0.000	0.000
232	A	239	ASN	0	0.000	0.007	43.482	0.006	0.006	0.000	0.000	0.000	0.000
233	A	240	ASN	0	0.009	0.008	45.651	0.006	0.006	0.000	0.000	0.000	0.000
234	A	241	SER	0	0.002	-0.021	45.954	0.002	0.002	0.000	0.000	0.000	0.000
235	A	242	TYR	0	0.003	-0.012	44.667	0.003	0.003	0.000	0.000	0.000	0.000
236	A	243	LYS	1	0.952	0.993	46.800	0.031	0.031	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.736	-0.819	49.984	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	245	TYR	0	-0.046	-0.020	45.615	0.003	0.003	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.003	-0.011	48.208	0.002	0.002	0.000	0.000	0.000	0.000
240	A	247	ARG	1	0.865	0.905	50.245	0.029	0.029	0.000	0.000	0.000	0.000
241	A	248	ARG	1	0.839	0.891	53.376	0.035	0.035	0.000	0.000	0.000	0.000
242	A	249	ARG	1	0.815	0.905	44.869	0.027	0.027	0.000	0.000	0.000	0.000
243	A	250	ILE	0	0.025	0.007	52.407	0.002	0.002	0.000	0.000	0.000	0.000
244	A	251	LYS	1	0.989	0.994	54.418	0.021	0.021	0.000	0.000	0.000	0.000
245	A	252	LYS	1	0.783	0.894	50.458	0.025	0.025	0.000	0.000	0.000	0.000
246	A	253	TYR	0	-0.024	-0.068	49.888	0.001	0.001	0.000	0.000	0.000	0.000
247	A	254	GLN	0	0.040	0.030	55.337	0.001	0.001	0.000	0.000	0.000	0.000
248	A	255	ARG	1	0.945	0.978	58.425	0.018	0.018	0.000	0.000	0.000	0.000
249	A	256	ILE	0	-0.063	-0.033	54.861	0.001	0.001	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.049	-0.021	53.182	0.000	0.000	0.000	0.000	0.000	0.000
251	A	258	PHE	0	0.021	0.008	56.307	0.001	0.001	0.000	0.000	0.000	0.000
252	A	259	GLY	0	0.009	0.030	60.946	0.000	0.000	0.000	0.000	0.000	0.000
253	A	260	LEU	0	0.016	0.007	63.387	0.001	0.001	0.000	0.000	0.000	0.000
254	A	261	PRO	0	0.037	0.011	63.307	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	262	ARG	1	0.960	0.993	62.580	0.012	0.012	0.000	0.000	0.000	0.000
256	A	263	PHE	0	0.076	0.037	61.799	0.000	0.000	0.000	0.000	0.000	0.000
257	A	264	LYS	1	0.852	0.920	56.708	0.008	0.008	0.000	0.000	0.000	0.000
258	A	265	LEU	0	0.098	0.061	59.315	0.001	0.001	0.000	0.000	0.000	0.000
259	A	266	ARG	1	0.973	0.985	53.870	0.013	0.013	0.000	0.000	0.000	0.000
260	A	267	GLY	0	0.000	0.002	54.123	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	268	VAL	0	0.102	0.042	55.191	0.001	0.001	0.000	0.000	0.000	0.000
262	A	269	ARG	1	0.956	0.990	48.486	0.043	0.043	0.000	0.000	0.000	0.000
263	A	270	LYS	1	0.937	0.949	48.688	0.028	0.028	0.000	0.000	0.000	0.000
264	A	271	ASP	-1	-0.794	-0.885	45.139	-0.029	-0.029	0.000	0.000	0.000	0.000
265	A	272	LEU	0	-0.031	-0.002	47.258	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	273	ARG	1	0.876	0.911	49.332	0.020	0.020	0.000	0.000	0.000	0.000
267	A	274	ARG	1	0.886	0.952	41.460	0.039	0.039	0.000	0.000	0.000	0.000
268	A	275	ALA	0	-0.008	0.002	44.396	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	276	SER	0	0.031	0.015	39.075	0.003	0.003	0.000	0.000	0.000	0.000
270	A	277	PRO	0	-0.035	-0.029	36.251	0.000	0.000	0.000	0.000	0.000	0.000
271	A	278	LEU	0	-0.006	0.014	37.586	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	279	TRP	0	-0.063	-0.027	28.943	0.008	0.008	0.000	0.000	0.000	0.000
273	A	280	PHE	0	0.002	-0.011	35.706	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	281	GLY	0	-0.016	-0.007	33.575	0.005	0.005	0.000	0.000	0.000	0.000
275	A	282	VAL	0	-0.053	-0.018	33.301	0.002	0.002	0.000	0.000	0.000	0.000
276	A	283	VAL	0	0.040	0.027	29.974	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	284	GLU	-1	-0.841	-0.913	30.609	-0.151	-0.151	0.000	0.000	0.000	0.000
278	A	285	ILE	0	0.015	0.004	31.075	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	286	GLY	0	0.058	0.024	32.660	0.011	0.011	0.000	0.000	0.000	0.000
280	A	287	GLY	0	-0.021	0.000	33.079	0.008	0.008	0.000	0.000	0.000	0.000
281	A	288	LYS	1	0.925	0.963	34.310	0.133	0.133	0.000	0.000	0.000	0.000
282	A	289	PRO	0	-0.022	0.005	35.650	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	290	TYR	0	0.077	0.019	35.791	0.006	0.006	0.000	0.000	0.000	0.000
284	A	291	GLY	0	-0.030	-0.021	36.190	0.000	0.000	0.000	0.000	0.000	0.000
285	A	292	ARG	1	0.866	0.935	28.650	0.136	0.136	0.000	0.000	0.000	0.000
286	A	293	ILE	0	-0.016	-0.029	35.569	0.009	0.009	0.000	0.000	0.000	0.000
287	A	294	ILE	0	0.032	0.029	30.803	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	295	LYS	1	0.752	0.841	34.891	0.084	0.084	0.000	0.000	0.000	0.000
289	A	296	PHE	0	0.025	0.009	30.096	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	297	PHE	0	-0.008	-0.010	35.368	0.010	0.010	0.000	0.000	0.000	0.000
291	A	298	GLN	0	-0.021	-0.006	34.903	0.001	0.001	0.000	0.000	0.000	0.000
292	A	299	SER	0	0.007	-0.018	37.064	0.001	0.001	0.000	0.000	0.000	0.000
293	A	300	THR	0	-0.024	-0.012	36.502	0.005	0.005	0.000	0.000	0.000	0.000
294	A	301	PHE	0	-0.021	-0.009	39.309	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	302	HIS	0	-0.005	-0.003	36.152	0.006	0.006	0.000	0.000	0.000	0.000
296	A	303	PRO	0	-0.011	0.006	41.606	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	304	GLU	-1	-0.760	-0.836	43.821	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.028	-0.005	46.095	0.000	0.000	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.973	0.977	40.956	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	307	SER	0	0.035	0.021	46.334	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	308	LYS	1	0.834	0.898	40.765	0.008	0.008	0.000	0.000	0.000	0.000
302	A	309	HIS	0	0.126	0.063	47.248	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	310	ILE	0	0.041	0.020	47.017	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	311	VAL	0	-0.006	-0.001	46.076	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	312	ASP	-1	-0.827	-0.920	42.850	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	313	TRP	0	-0.080	-0.026	42.436	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	314	ASN	0	0.057	0.027	39.071	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	315	VAL	0	0.036	0.030	40.554	0.002	0.002	0.000	0.000	0.000	0.000
309	A	316	LEU	0	0.000	0.004	40.573	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	317	SER	0	0.124	0.041	41.309	0.000	0.000	0.000	0.000	0.000	0.000
311	A	318	ASN	0	-0.011	0.019	42.780	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	319	PHE	0	-0.026	-0.031	41.934	0.002	0.002	0.000	0.000	0.000	0.000
313	A	320	ASP	-1	-0.767	-0.875	43.042	-0.060	-0.060	0.000	0.000	0.000	0.000
314	A	321	TRP	0	0.069	0.069	44.830	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	322	PHE	0	-0.046	-0.017	47.619	0.001	0.001	0.000	0.000	0.000	0.000
316	A	323	ILE	0	-0.023	0.015	43.000	0.001	0.001	0.000	0.000	0.000	0.000
317	A	324	SER	0	0.031	-0.014	45.704	0.000	0.000	0.000	0.000	0.000	0.000
318	A	325	SER	0	-0.069	-0.032	47.218	0.000	0.000	0.000	0.000	0.000	0.000
319	A	326	ARG	1	0.800	0.887	48.159	0.054	0.054	0.000	0.000	0.000	0.000
320	A	327	LEU	0	-0.019	-0.003	44.846	0.000	0.000	0.000	0.000	0.000	0.000
321	A	328	PRO	0	0.044	0.026	46.069	0.000	0.000	0.000	0.000	0.000	0.000
322	A	329	VAL	0	-0.035	-0.015	41.426	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	330	THR	0	0.001	0.008	38.907	0.001	0.001	0.000	0.000	0.000	0.000
324	A	331	LYS	1	0.787	0.866	38.132	0.087	0.087	0.000	0.000	0.000	0.000
325	A	332	VAL	0	-0.017	-0.012	32.723	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	333	TRP	0	0.008	0.002	30.055	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	334	GLY	0	0.016	-0.003	34.499	0.009	0.009	0.000	0.000	0.000	0.000
328	A	335	GLY	0	0.023	0.036	35.356	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	336	TRP	0	-0.090	-0.043	35.925	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:1:MET)