FMO DATABASE

FMODB ID: QYR5Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2890347.371014
FMO2-HF: Nuclear repulsion	2796741.340347
FMO2-HF: Total energy	-93606.030667
FMO2-MP2: Total energy	-93877.753731

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.
-7.513	0.496	2.094	-3.591	-6.512	-0.01

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 : 0.026 / q_NPA : 0.008

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	0.003	0.013	2.277	-1.309	1.641	0.559	-1.528	-1.980	0.004
4	A	4	ARG	1	0.788	0.885	2.712	1.014	3.528	1.019	-1.360	-2.173	-0.011
5	A	5	LEU	0	0.026	0.015	4.291	0.173	0.315	0.000	-0.031	-0.112	0.000
6	A	6	GLU	-1	-0.846	-0.914	7.692	-0.845	-0.845	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.864	0.904	10.174	0.144	0.144	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.873	-0.916	13.579	-0.248	-0.248	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.030	0.013	16.403	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.024	0.013	19.244	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.014	0.016	16.788	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.028	0.017	13.196	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.850	0.902	11.527	0.577	0.577	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.000	0.006	7.863	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.027	-0.019	7.302	0.093	0.093	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.013	-0.005	6.888	-0.706	-0.706	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.818	-0.901	5.276	-2.369	-2.369	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.857	0.892	6.375	0.601	0.601	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.073	0.035	8.784	0.299	0.299	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.855	-0.915	10.912	-0.428	-0.428	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.813	0.896	11.882	0.500	0.500	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.858	0.907	13.678	0.460	0.460	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.015	0.007	10.796	-0.118	-0.118	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.006	0.010	11.785	-0.039	-0.039	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.066	0.005	9.272	-0.220	-0.220	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.038	-0.042	6.679	0.185	0.185	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.019	-0.023	8.991	-0.134	-0.134	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.828	-0.902	3.555	-3.213	-2.784	0.016	-0.151	-0.294	-0.001
29	A	29	MET	0	-0.052	0.005	4.510	-0.261	-0.130	-0.001	-0.006	-0.124	0.000
30	A	30	TRP	0	-0.002	-0.011	5.983	0.076	0.076	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.039	-0.033	8.070	0.101	0.101	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.927	0.982	2.889	0.100	1.943	0.501	-0.515	-1.829	-0.002
33	A	33	LEU	0	-0.007	0.004	6.481	0.155	0.155	0.000	0.000	0.000	0.000
34	A	34	PRO	0	-0.004	-0.021	9.310	0.097	0.097	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.881	-0.930	6.288	-0.629	-0.629	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.012	0.000	5.127	0.084	0.084	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.014	0.001	9.444	0.097	0.097	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.005	-0.006	12.958	0.078	0.078	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.963	-0.984	8.325	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.024	-0.015	12.627	0.050	0.050	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.022	-0.015	14.102	0.049	0.049	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.016	0.022	16.572	0.027	0.027	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.843	-0.901	16.610	-0.113	-0.113	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.886	-0.957	18.637	-0.121	-0.121	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.062	-0.017	20.635	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.040	-0.007	16.449	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.809	0.888	20.040	0.182	0.182	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.011	-0.003	19.676	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.015	0.005	12.761	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.003	-0.003	15.484	0.021	0.021	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.002	0.002	12.510	-0.112	-0.112	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.879	0.922	12.534	0.769	0.769	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.009	-0.013	11.697	-0.294	-0.294	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.021	-0.018	8.087	0.110	0.110	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.083	-0.050	9.235	0.269	0.269	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.089	0.068	12.837	0.119	0.119	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.009	0.006	15.254	-0.073	-0.073	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.059	-0.038	16.184	0.011	0.011	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.015	0.022	15.187	-0.106	-0.106	0.000	0.000	0.000	0.000
60	A	60	CYS	0	0.005	0.009	12.746	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.037	-0.014	14.833	0.103	0.103	0.000	0.000	0.000	0.000
62	A	62	GLY	0	-0.001	-0.002	15.423	0.077	0.077	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.006	-0.007	14.122	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.768	-0.864	11.513	-0.505	-0.505	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.010	-0.002	13.844	0.058	0.058	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.006	-0.001	14.907	0.046	0.046	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.831	-0.910	10.753	-0.573	-0.573	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.009	-0.002	14.795	0.037	0.037	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.037	-0.033	17.822	0.032	0.032	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.027	-0.005	16.780	0.026	0.026	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.018	-0.015	14.958	0.052	0.052	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.826	0.900	19.048	0.100	0.100	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.849	-0.906	22.212	-0.094	-0.094	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.860	-0.918	19.646	-0.084	-0.084	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.007	-0.018	20.768	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.004	0.003	19.720	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.019	0.007	13.139	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	78	HIS	0	-0.023	-0.010	17.037	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.013	0.005	19.376	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.021	0.006	14.969	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.024	-0.005	14.189	-0.109	-0.109	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.004	0.008	15.659	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	83	GLN	0	-0.023	-0.014	17.476	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.005	0.013	12.283	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.005	0.010	14.197	-0.044	-0.044	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.070	-0.058	15.458	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.864	0.921	12.944	0.396	0.396	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.008	0.006	12.863	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	GLN	0	-0.063	-0.056	14.723	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.054	-0.028	17.749	0.030	0.030	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.807	-0.897	15.828	-0.352	-0.352	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.001	0.007	14.572	0.008	0.008	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.012	0.004	17.239	0.024	0.024	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.741	0.871	20.560	0.313	0.313	0.000	0.000	0.000	0.000
95	A	95	PHE	0	0.009	0.018	16.002	0.020	0.020	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.840	0.897	19.820	0.211	0.211	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.038	0.000	20.236	0.023	0.023	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.003	-0.007	21.321	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.006	-0.019	17.949	-0.031	-0.031	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.003	-0.010	18.651	0.032	0.032	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.003	0.009	17.595	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.028	0.002	17.512	0.068	0.068	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.035	-0.030	17.710	-0.075	-0.075	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.863	-0.953	17.355	-0.573	-0.573	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.031	0.013	20.143	0.028	0.028	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.839	-0.880	19.603	-0.394	-0.394	0.000	0.000	0.000	0.000
107	A	107	CYS	0	0.019	0.029	18.416	-0.084	-0.084	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.035	-0.020	18.790	0.060	0.060	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.004	-0.004	18.598	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.036	0.008	16.516	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.062	0.017	15.664	-0.046	-0.046	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.030	-0.032	16.657	0.005	0.005	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.018	0.019	19.071	0.022	0.022	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.065	0.042	12.496	0.022	0.022	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.006	-0.003	16.665	0.019	0.019	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.057	-0.030	19.097	0.036	0.036	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.009	0.006	18.268	0.035	0.035	0.000	0.000	0.000	0.000
118	A	118	CYS	0	-0.026	0.008	17.913	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.782	-0.848	20.312	-0.302	-0.302	0.000	0.000	0.000	0.000
120	A	120	MET	0	-0.061	-0.012	22.668	0.036	0.036	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.764	0.844	21.726	0.312	0.312	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.001	0.006	22.364	0.036	0.036	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.038	-0.015	22.574	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.079	0.043	22.841	0.030	0.030	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.005	-0.010	24.714	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.033	-0.010	23.618	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.058	-0.005	23.009	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.825	0.879	23.086	0.364	0.364	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.068	0.029	22.173	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.035	0.011	23.578	0.035	0.035	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.015	0.013	23.213	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	132	THR	0	0.003	-0.014	22.827	0.019	0.019	0.000	0.000	0.000	0.000
133	A	133	PRO	0	0.046	0.038	24.033	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.053	0.024	25.331	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.806	0.893	26.981	0.236	0.236	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.029	-0.014	22.919	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.006	0.016	27.019	0.007	0.007	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.018	0.002	22.548	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.018	-0.019	25.786	0.006	0.006	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.005	-0.015	21.112	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.047	0.027	21.033	0.028	0.028	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.038	0.014	24.368	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	HIS	0	0.034	0.012	21.765	0.024	0.024	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.753	-0.872	21.106	-0.388	-0.388	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.037	-0.023	24.187	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.757	0.876	27.667	0.206	0.206	0.000	0.000	0.000	0.000
147	A	147	LEU	0	0.028	0.026	22.390	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.005	0.008	26.534	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.059	-0.050	27.813	0.012	0.012	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.827	-0.911	29.182	-0.201	-0.201	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.007	0.022	25.962	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.013	-0.001	29.764	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.016	0.020	32.505	0.013	0.013	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.037	-0.012	34.071	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.052	-0.025	35.755	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.116	0.056	33.263	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.055	0.044	31.154	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.907	0.947	31.474	0.140	0.140	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.827	0.903	33.774	0.187	0.187	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.015	0.017	28.519	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.018	-0.008	27.655	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	162	PHE	0	-0.040	-0.029	29.790	0.005	0.005	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.025	-0.016	32.497	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.038	0.025	28.217	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	-0.073	-0.028	28.177	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.031	-0.017	25.202	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.019	-0.002	27.929	0.022	0.022	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.794	-0.910	27.770	-0.250	-0.250	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.062	0.039	27.287	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.016	-0.020	28.526	0.006	0.006	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.755	-0.833	31.926	-0.175	-0.175	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.015	-0.017	27.586	0.006	0.006	0.000	0.000	0.000	0.000
173	A	173	HIS	0	0.033	0.016	29.710	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.806	0.885	31.149	0.181	0.181	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.118	-0.067	30.599	0.012	0.012	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.046	0.032	31.750	0.004	0.004	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.055	-0.020	25.598	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.024	-0.020	24.802	-0.028	-0.028	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.758	-0.852	26.442	-0.286	-0.286	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.025	-0.014	26.791	0.021	0.021	0.000	0.000	0.000	0.000
181	A	181	LEU	0	0.000	0.008	27.294	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.012	-0.020	26.813	0.018	0.018	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.890	-0.964	24.365	-0.316	-0.316	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.054	-0.051	21.674	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.745	-0.877	17.413	-0.525	-0.525	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.897	-0.916	21.177	-0.326	-0.326	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.021	-0.016	23.099	0.019	0.019	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.031	0.013	23.881	0.014	0.014	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.013	-0.004	20.233	0.012	0.012	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.029	0.019	23.428	0.014	0.014	0.000	0.000	0.000	0.000
191	A	191	GLN	0	-0.046	-0.031	25.986	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.027	-0.021	23.510	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.021	-0.005	23.585	0.009	0.009	0.000	0.000	0.000	0.000
194	A	194	THR	0	-0.039	-0.016	25.258	0.017	0.017	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.022	0.006	28.663	0.017	0.017	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.061	-0.054	29.112	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.053	0.012	25.964	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	198	PHE	0	0.007	0.020	27.823	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	199	SER	0	0.003	-0.018	30.473	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	THR	0	0.013	0.004	26.386	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	201	GLN	0	0.034	0.024	24.532	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.021	0.022	27.395	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.004	-0.011	30.875	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.851	0.925	21.764	0.329	0.329	0.000	0.000	0.000	0.000
205	A	205	SER	0	-0.021	-0.020	28.295	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	206	PHE	0	-0.034	-0.024	29.545	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.018	0.016	29.799	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.872	0.935	25.878	0.235	0.235	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.834	0.880	29.812	0.119	0.119	0.000	0.000	0.000	0.000
210	A	210	VAL	0	-0.007	0.008	33.139	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.066	-0.021	28.878	0.002	0.002	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.888	-0.946	29.803	-0.198	-0.198	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.030	-0.009	32.824	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	GLN	0	-0.080	-0.035	36.150	0.007	0.007	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.019	-0.015	38.115	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	ALA	0	-0.011	-0.008	41.255	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.814	-0.871	41.273	-0.101	-0.101	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.791	-0.874	40.185	-0.092	-0.092	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.013	-0.022	42.400	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.848	-0.913	36.538	-0.089	-0.089	0.000	0.000	0.000	0.000
221	A	221	SER	0	0.000	-0.026	37.976	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	LEU	0	0.017	0.002	38.976	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ARG	1	0.833	0.911	39.032	0.075	0.075	0.000	0.000	0.000	0.000
224	A	224	VAL	0	0.027	0.014	34.468	0.001	0.001	0.000	0.000	0.000	0.000
225	A	225	PHE	0	0.005	0.019	37.581	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.003	-0.010	39.415	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.025	-0.027	37.132	0.002	0.002	0.000	0.000	0.000	0.000
228	A	228	ALA	0	0.016	0.009	37.145	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	PHE	0	-0.072	-0.034	38.133	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.924	-0.948	39.906	-0.055	-0.055	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.013	0.020	36.730	0.004	0.004	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.026	-0.037	34.481	0.002	0.002	0.000	0.000	0.000	0.000
233	A	233	ASP	-1	-0.755	-0.842	31.786	-0.110	-0.110	0.000	0.000	0.000	0.000
234	A	234	PHE	0	0.036	0.024	35.220	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.873	0.923	38.611	0.059	0.059	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.723	-0.821	35.341	-0.071	-0.071	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.000	0.000	38.163	0.000	0.000	0.000	0.000	0.000	0.000
238	A	238	THR	0	-0.055	-0.044	39.084	0.003	0.003	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.002	0.005	41.964	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	ALA	0	0.036	0.019	39.276	0.003	0.003	0.000	0.000	0.000	0.000
241	A	241	PHE	0	-0.015	-0.008	41.395	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.076	-0.041	43.735	0.002	0.002	0.000	0.000	0.000	0.000
243	A	243	GLU	-1	-0.886	-0.922	43.171	-0.052	-0.052	0.000	0.000	0.000	0.000
244	A	244	LYS	1	0.844	0.932	44.737	0.058	0.058	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.747	0.847	38.204	0.065	0.065	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.003	-0.012	36.279	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.004	0.004	35.427	0.004	0.004	0.000	0.000	0.000	0.000
248	A	248	VAL	0	-0.018	-0.014	31.709	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	249	PHE	0	-0.029	-0.016	29.097	0.000	0.000	0.000	0.000	0.000	0.000

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