FMO DATABASE

FMODB ID: R9Z48

Calculation Name: 4WCZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WCZ

Chain ID: A

ChEMBL ID:

UniProt ID: A4XEF6

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	OptH
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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2888977.228427
FMO2-HF: Nuclear repulsion	2795371.629106
FMO2-HF: Total energy	-93605.599321
FMO2-MP2: Total energy	-93877.259014

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.
-4.815	2.228	2.668	-2.943	-6.768	-0.011

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 : -0.007 / q_NPA : -0.017

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	LEU	0	0.022	0.033	2.537	-0.474	1.808	0.176	-0.988	-1.470	0.002
4	A	4	ARG	1	0.873	0.948	2.736	-1.001	1.204	0.571	-0.994	-1.782	-0.008
5	A	5	LEU	0	0.022	0.021	4.452	0.332	0.466	0.000	-0.024	-0.109	0.000
6	A	6	GLU	-1	-0.896	-0.951	7.784	-0.731	-0.731	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.882	0.926	10.185	0.620	0.620	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.910	-0.953	13.495	-0.275	-0.275	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.042	0.019	16.547	0.032	0.032	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.026	0.014	19.224	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.002	0.011	16.753	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.028	0.019	13.315	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.895	0.950	11.969	0.514	0.514	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.015	0.012	8.278	-0.149	-0.149	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.034	-0.023	7.482	0.163	0.163	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.011	-0.005	7.084	-0.586	-0.586	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.862	-0.935	5.481	0.366	0.366	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.865	0.898	6.352	0.541	0.541	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.066	0.031	8.711	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.903	-0.949	10.955	0.525	0.525	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.859	0.929	11.745	-0.291	-0.291	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.859	0.912	13.537	0.030	0.030	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.022	0.010	10.875	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.016	0.002	12.042	-0.113	-0.113	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.058	0.003	9.604	-0.097	-0.097	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.052	-0.068	7.085	0.130	0.130	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.012	-0.006	9.449	-0.173	-0.173	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.847	-0.886	3.952	-2.734	-2.523	0.001	-0.048	-0.165	0.000
29	A	29	MET	0	-0.053	0.005	4.936	-0.204	-0.204	0.000	0.000	0.000	0.000
30	A	30	TRP	0	0.005	-0.010	6.347	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.036	-0.034	8.357	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.927	0.972	2.478	1.716	3.927	1.920	-0.889	-3.242	-0.005
33	A	33	LEU	0	-0.017	-0.002	6.598	0.089	0.089	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.002	-0.021	9.363	0.081	0.081	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.924	-0.953	7.045	-1.310	-1.310	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.000	0.003	5.325	0.044	0.044	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.021	-0.002	9.698	0.143	0.143	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.003	-0.001	13.030	0.108	0.108	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.969	-0.988	8.629	-1.089	-1.089	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.029	-0.016	12.879	0.083	0.083	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.030	-0.018	14.347	0.090	0.090	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.018	0.017	16.622	0.054	0.054	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.856	-0.918	16.733	-0.347	-0.347	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.892	-0.958	18.767	-0.249	-0.249	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.067	-0.028	20.651	0.020	0.020	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.036	-0.007	16.691	0.005	0.005	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.802	0.888	20.147	0.271	0.271	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.007	0.003	19.718	0.011	0.011	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.006	0.009	13.045	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.003	-0.006	15.636	0.033	0.033	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.002	0.003	12.699	-0.106	-0.106	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.896	0.931	12.732	0.521	0.521	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.009	-0.016	11.860	-0.183	-0.183	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.026	-0.024	8.462	0.028	0.028	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.073	-0.041	9.371	0.147	0.147	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.083	0.066	12.955	0.061	0.061	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.004	0.008	15.450	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.059	-0.039	16.180	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.013	0.022	15.242	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	60	CYS	0	0.006	0.013	13.185	-0.078	-0.078	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.039	-0.015	15.160	0.040	0.040	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.001	-0.002	15.829	0.042	0.042	0.000	0.000	0.000	0.000
63	A	63	ALA	0	0.000	-0.006	14.567	-0.062	-0.062	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.771	-0.865	11.874	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.017	0.000	14.366	0.020	0.020	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.003	-0.007	15.462	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.815	-0.910	11.507	-0.442	-0.442	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.005	0.000	15.347	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.049	-0.040	18.350	0.012	0.012	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.028	-0.007	17.340	0.011	0.011	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.006	-0.006	15.523	0.018	0.018	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.882	0.952	19.556	0.021	0.021	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.905	-0.951	22.722	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.873	-0.938	19.621	-0.105	-0.105	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.002	-0.019	21.190	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.007	0.002	19.956	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.012	0.015	13.422	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.013	-0.007	17.406	-0.068	-0.068	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.004	0.007	19.714	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.008	0.000	15.194	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.019	-0.001	14.319	-0.122	-0.122	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.018	-0.002	15.980	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.054	-0.036	17.770	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.005	0.011	12.656	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.019	0.015	14.495	-0.053	-0.053	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.016	-0.019	15.755	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.903	0.960	12.666	0.658	0.658	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.013	0.009	13.024	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.060	-0.055	14.900	-0.044	-0.044	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.054	-0.023	17.911	0.032	0.032	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.856	-0.945	15.775	-0.562	-0.562	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.006	0.003	14.719	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.009	0.001	17.347	0.029	0.029	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.748	0.885	20.647	0.360	0.360	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.011	0.019	16.291	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.854	0.910	20.038	0.376	0.376	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.032	-0.001	20.158	0.034	0.034	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.020	0.000	21.667	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	99	THR	0	0.005	0.014	18.346	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.020	-0.001	18.919	0.035	0.035	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.001	0.005	17.797	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.019	0.007	17.715	0.046	0.046	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.041	-0.031	17.892	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.879	-0.959	17.602	-0.230	-0.230	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.028	0.012	20.195	0.035	0.035	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.846	-0.905	19.866	-0.149	-0.149	0.000	0.000	0.000	0.000
107	A	107	CYS	0	-0.006	0.022	18.701	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.014	-0.012	19.142	0.027	0.027	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.009	-0.014	18.977	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.032	0.004	16.896	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.059	0.013	16.000	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.029	-0.026	17.000	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.027	0.018	19.351	0.008	0.008	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.064	0.047	12.745	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.008	-0.012	16.918	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.060	-0.028	19.301	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.006	0.008	18.463	0.022	0.022	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.037	0.002	17.990	-0.024	-0.024	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.777	-0.869	20.414	-0.301	-0.301	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.071	-0.021	22.887	0.035	0.035	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.770	0.852	21.762	0.252	0.252	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.011	0.011	22.562	0.025	0.025	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.042	-0.018	22.735	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.080	0.041	23.275	0.018	0.018	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.001	-0.015	25.128	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.021	-0.004	23.844	0.008	0.008	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.058	-0.005	23.214	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.848	0.907	23.331	0.130	0.130	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.074	0.029	22.421	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.035	0.012	23.909	0.026	0.026	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.023	0.016	23.571	-0.024	-0.024	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.004	-0.012	23.322	0.009	0.009	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.041	0.036	24.477	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.058	0.024	25.780	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.875	0.937	27.427	0.108	0.108	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.022	-0.013	23.439	0.010	0.010	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.012	0.015	27.519	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.013	0.003	23.018	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.014	-0.016	26.216	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.000	-0.010	21.534	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.057	0.031	21.415	0.022	0.022	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.036	0.013	24.695	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.009	-0.006	21.817	0.014	0.014	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.750	-0.879	21.249	-0.363	-0.363	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.040	-0.023	24.443	0.011	0.011	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.798	0.901	27.948	0.208	0.208	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.030	0.030	22.575	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.003	0.009	26.778	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.063	-0.051	28.087	0.014	0.014	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.861	-0.938	29.334	-0.195	-0.195	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.025	0.009	26.143	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.017	0.000	30.037	0.011	0.011	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.012	0.016	32.746	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.017	-0.019	34.358	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.052	-0.034	36.058	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.124	0.058	33.494	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.055	0.045	31.450	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.933	0.965	31.808	0.109	0.109	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.840	0.918	34.141	0.113	0.113	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.010	0.014	28.730	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.022	-0.009	28.001	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.033	-0.022	30.172	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.041	-0.028	32.886	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.003	0.010	28.623	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.084	-0.041	28.593	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.041	-0.025	25.467	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.026	-0.005	28.240	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.864	-0.939	28.050	-0.116	-0.116	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.075	0.032	27.465	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.035	0.010	28.720	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.764	-0.863	32.145	-0.106	-0.106	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.010	-0.018	27.832	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.036	0.016	29.931	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.810	0.910	31.315	0.105	0.105	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.125	-0.073	30.790	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.051	0.034	31.932	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.040	-0.011	25.888	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.029	-0.016	25.042	-0.023	-0.023	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.771	-0.868	26.612	-0.219	-0.219	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.024	-0.012	26.792	0.016	0.016	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.009	0.004	27.483	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.011	-0.019	27.188	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.928	-0.978	24.766	-0.123	-0.123	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.019	-0.002	22.148	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.745	-0.881	18.066	-0.330	-0.330	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.919	-0.952	21.517	-0.219	-0.219	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.028	-0.019	23.549	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.027	0.012	24.017	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.010	-0.007	20.341	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.026	0.016	23.485	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.051	-0.034	26.140	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.029	-0.023	23.649	0.005	0.005	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.016	-0.004	23.614	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.054	-0.016	25.320	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.010	0.008	28.688	0.015	0.015	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.069	-0.069	29.237	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.076	0.020	26.094	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.013	0.022	28.023	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.002	-0.011	30.718	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.028	0.008	26.582	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLN	0	-0.016	0.000	25.012	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.023	0.022	27.726	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.004	-0.008	31.135	0.004	0.004	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.829	0.916	21.853	0.365	0.365	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.007	-0.011	28.588	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.029	-0.019	29.762	0.006	0.006	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.023	0.018	29.863	0.007	0.007	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.891	0.956	25.746	0.259	0.259	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.858	0.899	29.894	0.155	0.155	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.002	0.014	33.220	0.006	0.006	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.053	-0.018	28.936	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.921	-0.966	30.189	-0.220	-0.220	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.038	-0.015	32.955	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.074	-0.041	36.275	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.023	-0.013	38.228	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.013	-0.009	41.368	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.819	-0.883	41.457	-0.123	-0.123	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.802	-0.883	40.094	-0.124	-0.124	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.022	-0.028	42.598	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.966	-0.979	36.402	-0.145	-0.145	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.016	-0.010	38.233	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.015	0.001	39.222	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.937	0.971	39.823	0.116	0.116	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.034	0.021	34.984	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.004	0.021	37.957	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.008	-0.015	39.764	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.030	-0.030	37.423	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.031	0.012	37.418	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.076	-0.036	38.405	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.948	-0.960	40.268	-0.100	-0.100	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.006	0.013	36.948	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.027	-0.040	34.622	0.005	0.005	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.744	-0.834	31.870	-0.160	-0.160	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.028	0.022	35.367	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.895	0.933	38.687	0.112	0.112	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.738	-0.844	35.271	-0.103	-0.103	0.000	0.000	0.000	0.000
237	A	237	GLY	0	-0.005	-0.005	38.261	0.003	0.003	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.064	-0.041	39.187	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.021	0.012	42.063	0.005	0.005	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.013	0.009	39.304	0.005	0.005	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.016	-0.010	41.421	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.074	-0.040	43.790	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.916	-0.933	43.321	-0.073	-0.073	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.851	0.934	44.769	0.066	0.066	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.802	0.892	37.997	0.095	0.095	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.002	-0.010	36.262	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.010	0.000	35.454	0.002	0.002	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.037	-0.024	31.616	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	249	PHE	0	0.000	0.001	28.961	-0.004	-0.004	0.000	0.000	0.000	0.000

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