FMO DATABASE

FMODB ID: 82ZQY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5358261.105326
FMO2-HF: Nuclear repulsion	5228335.841647
FMO2-HF: Total energy	-129925.263678
FMO2-MP2: Total energy	-130314.936372

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.
-8.076	-4.493	0.455	-1.819	-2.219	0

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 : -0.020 / q_NPA : -0.007

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	-0.021	3.847	0.695	2.476	-0.009	-0.792	-0.980	0.004
4	A	4	GLU	-1	-0.715	-0.793	6.286	-1.279	-1.279	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.867	-0.928	10.108	-0.142	-0.142	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.031	0.005	12.844	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.812	-0.880	16.517	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.010	-0.003	19.603	-0.010	-0.010	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.811	-0.907	22.617	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.002	-0.026	26.343	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.014	0.018	29.137	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.051	-0.053	31.689	0.007	0.007	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.020	0.006	32.441	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.015	0.028	28.401	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	HIS	0	0.017	-0.004	31.632	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.032	0.020	25.785	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.009	-0.015	29.711	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.849	-0.900	25.747	0.052	0.052	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.020	0.017	30.383	0.005	0.005	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.024	0.006	32.606	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.048	-0.043	32.519	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.959	0.984	34.318	-0.085	-0.085	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.860	-0.902	35.872	0.051	0.051	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.054	-0.047	38.240	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.052	0.025	36.651	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.795	-0.868	36.550	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.035	-0.019	35.334	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.955	0.988	30.891	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.033	0.005	28.812	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.014	-0.006	26.725	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.040	0.011	23.058	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.039	0.010	18.778	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.954	0.976	16.104	-0.173	-0.173	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.013	0.016	19.217	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.025	-0.022	22.190	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.022	0.021	14.539	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.781	0.892	19.013	-0.143	-0.143	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.066	-0.034	20.170	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	TRP	0	0.038	-0.008	21.880	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	PHE	0	0.072	0.046	17.813	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.910	0.959	20.507	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.024	-0.002	23.700	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.017	0.015	20.241	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.073	0.027	20.643	0.003	0.003	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.018	0.004	22.667	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.080	-0.049	26.041	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.075	-0.055	24.057	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.003	0.003	21.637	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.009	0.011	27.604	0.009	0.009	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.918	-0.952	30.786	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.796	-0.889	28.062	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.051	-0.054	27.852	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	GLN	0	-0.069	-0.033	27.403	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	LYS	1	1.019	1.030	23.345	0.039	0.039	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.053	-0.015	22.836	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.806	0.889	22.538	-0.097	-0.097	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.854	-0.926	21.777	0.112	0.112	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.017	0.002	17.063	0.029	0.029	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.796	-0.878	17.663	0.074	0.074	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.027	-0.021	18.209	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.027	0.037	14.537	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.022	0.023	12.864	0.063	0.063	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.013	-0.018	13.243	0.065	0.065	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.038	0.022	15.751	0.031	0.031	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.042	-0.032	16.920	-0.062	-0.062	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.009	-0.005	20.434	0.032	0.032	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.957	0.989	22.009	-0.294	-0.294	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.841	-0.914	16.368	0.363	0.363	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.930	0.973	10.454	-0.963	-0.963	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.027	-0.022	12.243	0.051	0.051	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.884	0.943	9.619	-0.372	-0.372	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.025	0.033	8.261	0.022	0.022	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.732	0.864	8.386	-0.560	-0.560	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.059	0.026	9.940	-0.164	-0.164	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.034	-0.022	10.979	0.137	0.137	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.023	-0.024	13.876	-0.082	-0.082	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.017	0.016	17.215	0.046	0.046	0.000	0.000	0.000	0.000
78	A	78	PRO	0	-0.029	-0.009	19.623	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.030	0.019	19.880	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	SER	0	0.009	-0.009	23.841	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	SER	0	0.066	0.049	27.534	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.008	0.001	29.817	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.884	0.939	32.074	0.033	0.033	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.951	0.971	35.897	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.000	-0.015	39.094	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	0.075	0.041	40.532	0.006	0.006	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.040	0.014	43.617	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.845	0.907	45.957	0.026	0.026	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.829	-0.895	40.442	-0.043	-0.043	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.027	-0.006	41.433	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.867	0.929	45.701	0.017	0.017	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.787	-0.881	46.999	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.904	0.978	42.359	0.048	0.048	0.000	0.000	0.000	0.000
94	A	94	ASN	0	-0.025	-0.014	45.847	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.048	0.004	41.226	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.032	-0.015	44.067	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	TYR	0	-0.017	-0.014	46.175	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ILE	0	0.000	0.007	40.523	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	TRP	0	0.006	-0.020	37.321	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.009	0.008	41.663	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.027	-0.014	40.875	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	ILE	0	0.000	0.015	37.318	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.008	0.007	41.062	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.033	0.006	44.502	0.001	0.001	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.039	0.009	39.171	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.018	0.006	43.016	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.839	0.904	43.704	0.008	0.008	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.873	0.931	43.380	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.047	0.033	44.374	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.049	-0.008	40.020	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.002	0.006	37.405	0.002	0.002	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.051	0.016	38.599	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.020	0.018	35.441	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.100	-0.061	34.263	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.052	0.025	27.583	0.005	0.005	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.019	0.018	32.132	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.007	-0.004	32.342	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.040	0.030	30.667	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.069	-0.042	28.762	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.866	0.921	24.096	0.156	0.156	0.000	0.000	0.000	0.000
121	A	121	PHE	0	-0.056	-0.023	21.612	0.033	0.033	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.853	0.922	14.955	0.270	0.270	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.045	-0.029	14.922	0.073	0.073	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.048	0.025	9.505	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.038	-0.009	9.937	0.229	0.229	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.674	-0.818	5.792	0.236	0.236	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.008	-0.030	4.295	0.698	0.819	-0.001	-0.019	-0.101	0.000
128	A	128	PRO	0	0.024	0.020	2.737	-3.159	-1.653	0.463	-1.005	-0.964	-0.004
129	A	129	SER	0	-0.028	-0.017	3.752	-1.095	-0.920	0.002	-0.003	-0.174	0.000
130	A	130	GLU	-1	-0.764	-0.872	5.941	-1.340	-1.340	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.927	0.955	7.525	0.247	0.247	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.041	-0.023	8.837	0.095	0.095	0.000	0.000	0.000	0.000
133	A	133	ILE	0	0.003	-0.002	7.077	0.168	0.168	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.887	0.937	9.410	1.090	1.090	0.000	0.000	0.000	0.000
135	A	135	LEU	0	0.005	0.014	12.243	0.105	0.105	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.046	-0.008	11.493	0.077	0.077	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.010	-0.031	12.324	0.115	0.115	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.040	0.034	14.354	0.071	0.071	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.039	-0.044	16.927	0.074	0.074	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.066	-0.037	15.635	0.061	0.061	0.000	0.000	0.000	0.000
141	A	141	TRP	0	0.072	0.029	18.295	0.061	0.061	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.008	0.009	20.160	0.033	0.033	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.077	-0.037	20.793	0.031	0.031	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.020	-0.005	21.474	0.025	0.025	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.045	0.024	23.786	0.021	0.021	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.053	-0.030	26.118	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.051	-0.011	26.800	0.019	0.019	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.033	-0.021	27.668	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	VAL	0	-0.024	-0.007	24.168	0.008	0.008	0.000	0.000	0.000	0.000
150	A	150	GLY	0	0.023	0.013	27.586	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.010	-0.005	29.965	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.698	0.800	33.577	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.041	0.041	30.656	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.855	0.940	32.663	0.022	0.022	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.834	0.913	34.415	0.025	0.025	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.071	0.044	35.420	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.029	-0.013	33.669	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.038	0.003	30.025	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.007	0.003	28.618	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	MET	0	-0.059	-0.015	25.011	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.870	0.939	25.746	0.168	0.168	0.000	0.000	0.000	0.000
162	A	162	ILE	0	0.029	0.017	19.982	0.016	0.016	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.054	-0.031	22.566	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.839	0.905	19.144	0.300	0.300	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.003	-0.006	16.549	0.038	0.038	0.000	0.000	0.000	0.000
166	A	166	SER	0	0.024	0.021	11.529	0.055	0.055	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.065	-0.068	12.257	-0.089	-0.089	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.816	-0.898	8.567	-2.812	-2.812	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.053	-0.032	10.585	0.156	0.156	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.055	-0.040	13.118	0.136	0.136	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.921	-0.943	15.762	-0.842	-0.842	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.845	-0.915	13.995	-0.867	-0.867	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.047	-0.022	15.508	0.107	0.107	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.020	0.023	18.083	0.086	0.086	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.088	-0.051	19.100	0.073	0.073	0.000	0.000	0.000	0.000
176	A	176	THR	0	0.024	0.016	20.978	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.041	-0.071	19.491	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.871	-0.905	22.442	-0.350	-0.350	0.000	0.000	0.000	0.000
179	A	179	PHE	0	0.003	0.011	26.288	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.015	-0.012	28.924	0.027	0.027	0.000	0.000	0.000	0.000
181	A	181	SER	0	-0.005	-0.010	32.153	0.016	0.016	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.025	-0.010	32.604	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.832	-0.905	33.346	-0.164	-0.164	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.714	-0.830	28.930	-0.271	-0.271	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.042	-0.004	28.480	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.812	0.887	29.244	0.149	0.149	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.869	-0.934	28.654	-0.225	-0.225	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.028	-0.021	24.904	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.044	-0.029	24.946	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.880	0.951	26.425	0.211	0.211	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.894	0.951	21.878	0.390	0.390	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.026	0.010	21.165	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.057	-0.017	22.286	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.852	-0.922	23.958	-0.230	-0.230	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.074	0.031	17.896	0.013	0.013	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.073	-0.057	19.238	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	197	GLY	0	-0.019	-0.010	20.179	0.021	0.021	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.883	-0.941	19.354	-0.334	-0.334	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.027	-0.005	14.289	0.011	0.011	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.098	-0.054	16.504	0.043	0.043	0.000	0.000	0.000	0.000
201	A	201	GLY	0	-0.018	0.012	19.281	0.041	0.041	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.013	-0.009	20.968	0.003	0.003	0.000	0.000	0.000	0.000
203	A	210	SER	0	0.027	0.006	34.532	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	211	LEU	0	-0.026	-0.001	34.901	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	212	PRO	0	0.090	0.066	31.605	0.009	0.009	0.000	0.000	0.000	0.000
206	A	213	SER	0	0.002	0.007	34.022	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	214	TYR	0	-0.060	-0.040	28.114	0.005	0.005	0.000	0.000	0.000	0.000
208	A	215	ALA	0	-0.039	-0.018	30.680	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	216	THR	0	0.032	0.014	28.265	0.000	0.000	0.000	0.000	0.000	0.000
210	A	217	LEU	0	0.027	0.018	25.798	0.005	0.005	0.000	0.000	0.000	0.000
211	A	218	LYS	1	0.984	1.009	28.885	0.124	0.124	0.000	0.000	0.000	0.000
212	A	219	PHE	0	0.018	0.017	30.570	0.003	0.003	0.000	0.000	0.000	0.000
213	A	220	SER	0	-0.036	-0.033	31.626	0.007	0.007	0.000	0.000	0.000	0.000
214	A	221	ASP	-1	-0.811	-0.873	34.064	-0.096	-0.096	0.000	0.000	0.000	0.000
215	A	222	VAL	0	-0.005	-0.013	31.366	0.005	0.005	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.811	-0.879	34.816	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	224	VAL	0	0.027	0.012	34.624	0.000	0.000	0.000	0.000	0.000	0.000
218	A	225	PHE	0	0.015	0.001	37.763	0.004	0.004	0.000	0.000	0.000	0.000
219	A	226	GLY	0	-0.012	0.013	39.972	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	227	PRO	0	0.023	0.019	39.743	0.000	0.000	0.000	0.000	0.000	0.000
221	A	228	GLY	0	-0.019	-0.012	40.511	0.007	0.007	0.000	0.000	0.000	0.000
222	A	229	LYS	1	0.899	0.917	41.487	0.065	0.065	0.000	0.000	0.000	0.000
223	A	230	ASN	0	0.009	-0.005	40.134	0.000	0.000	0.000	0.000	0.000	0.000
224	A	231	THR	0	0.068	0.021	35.968	0.001	0.001	0.000	0.000	0.000	0.000
225	A	232	TRP	0	0.025	0.000	38.768	0.004	0.004	0.000	0.000	0.000	0.000
226	A	233	GLU	-1	-0.813	-0.876	41.686	-0.070	-0.070	0.000	0.000	0.000	0.000
227	A	234	VAL	0	0.035	0.029	38.529	0.004	0.004	0.000	0.000	0.000	0.000
228	A	235	LEU	0	-0.027	-0.014	37.474	0.004	0.004	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.031	0.019	41.376	0.005	0.005	0.000	0.000	0.000	0.000
230	A	237	GLN	0	0.027	0.027	44.058	0.007	0.007	0.000	0.000	0.000	0.000
231	A	238	PHE	0	0.041	0.023	38.413	0.004	0.004	0.000	0.000	0.000	0.000
232	A	239	ASN	0	-0.008	-0.001	43.491	0.006	0.006	0.000	0.000	0.000	0.000
233	A	240	ASN	0	0.005	0.006	45.597	0.007	0.007	0.000	0.000	0.000	0.000
234	A	241	SER	0	0.005	-0.015	45.949	0.003	0.003	0.000	0.000	0.000	0.000
235	A	242	TYR	0	-0.033	-0.023	44.549	0.002	0.002	0.000	0.000	0.000	0.000
236	A	243	LYS	1	0.951	0.986	46.656	0.031	0.031	0.000	0.000	0.000	0.000
237	A	244	GLU	-1	-0.733	-0.820	49.956	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	245	TYR	0	-0.030	-0.015	45.242	0.003	0.003	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.003	-0.004	48.341	0.003	0.003	0.000	0.000	0.000	0.000
240	A	247	ARG	1	0.883	0.911	50.252	0.029	0.029	0.000	0.000	0.000	0.000
241	A	248	ARG	1	0.823	0.900	52.871	0.035	0.035	0.000	0.000	0.000	0.000
242	A	249	ARG	1	0.831	0.900	44.630	0.025	0.025	0.000	0.000	0.000	0.000
243	A	250	ILE	0	0.020	0.005	52.060	0.002	0.002	0.000	0.000	0.000	0.000
244	A	251	LYS	1	0.961	0.976	54.247	0.020	0.020	0.000	0.000	0.000	0.000
245	A	252	LYS	1	0.778	0.892	49.841	0.022	0.022	0.000	0.000	0.000	0.000
246	A	253	TYR	0	-0.002	-0.054	49.480	0.001	0.001	0.000	0.000	0.000	0.000
247	A	254	GLN	0	0.042	0.020	55.061	0.000	0.000	0.000	0.000	0.000	0.000
248	A	255	ARG	1	0.970	0.986	58.234	0.017	0.017	0.000	0.000	0.000	0.000
249	A	256	ILE	0	-0.072	-0.037	54.528	0.001	0.001	0.000	0.000	0.000	0.000
250	A	257	ILE	0	-0.054	-0.025	53.084	0.001	0.001	0.000	0.000	0.000	0.000
251	A	258	PHE	0	0.017	0.009	55.958	0.001	0.001	0.000	0.000	0.000	0.000
252	A	259	GLY	0	0.017	0.030	60.859	0.000	0.000	0.000	0.000	0.000	0.000
253	A	260	LEU	0	0.019	0.007	63.254	0.001	0.001	0.000	0.000	0.000	0.000
254	A	261	PRO	0	0.041	0.021	63.243	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	262	ARG	1	0.940	0.975	62.109	0.009	0.009	0.000	0.000	0.000	0.000
256	A	263	PHE	0	0.093	0.051	61.346	0.000	0.000	0.000	0.000	0.000	0.000
257	A	264	LYS	1	0.854	0.917	56.652	0.005	0.005	0.000	0.000	0.000	0.000
258	A	265	LEU	0	0.077	0.049	58.639	0.000	0.000	0.000	0.000	0.000	0.000
259	A	266	ARG	1	1.002	0.996	53.181	0.009	0.009	0.000	0.000	0.000	0.000
260	A	267	GLY	0	-0.008	0.004	53.513	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	268	VAL	0	0.082	0.040	54.592	0.001	0.001	0.000	0.000	0.000	0.000
262	A	269	ARG	1	0.987	1.007	48.319	0.041	0.041	0.000	0.000	0.000	0.000
263	A	270	LYS	1	0.947	0.951	48.724	0.025	0.025	0.000	0.000	0.000	0.000
264	A	271	ASP	-1	-0.782	-0.892	45.216	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	272	LEU	0	-0.037	-0.005	47.191	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	273	ARG	1	0.871	0.917	49.437	0.018	0.018	0.000	0.000	0.000	0.000
267	A	274	ARG	1	0.878	0.950	41.247	0.033	0.033	0.000	0.000	0.000	0.000
268	A	275	ALA	0	-0.009	-0.008	43.765	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	276	SER	0	0.022	0.020	38.852	0.003	0.003	0.000	0.000	0.000	0.000
270	A	277	PRO	0	-0.029	-0.023	36.090	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	278	LEU	0	-0.016	0.012	37.274	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	279	TRP	0	-0.066	-0.032	28.640	0.008	0.008	0.000	0.000	0.000	0.000
273	A	280	PHE	0	-0.021	-0.018	35.599	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	281	GLY	0	-0.001	-0.003	33.449	0.006	0.006	0.000	0.000	0.000	0.000
275	A	282	VAL	0	-0.059	-0.029	33.276	0.003	0.003	0.000	0.000	0.000	0.000
276	A	283	VAL	0	0.042	0.019	29.814	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	284	GLU	-1	-0.839	-0.916	30.702	-0.158	-0.158	0.000	0.000	0.000	0.000
278	A	285	ILE	0	0.016	0.009	31.055	-0.013	-0.013	0.000	0.000	0.000	0.000
279	A	286	GLY	0	0.038	0.018	33.198	0.012	0.012	0.000	0.000	0.000	0.000
280	A	287	GLY	0	-0.013	0.002	33.411	0.007	0.007	0.000	0.000	0.000	0.000
281	A	288	LYS	1	0.930	0.965	34.512	0.144	0.144	0.000	0.000	0.000	0.000
282	A	289	PRO	0	-0.016	0.011	35.590	-0.006	-0.006	0.000	0.000	0.000	0.000
283	A	290	TYR	0	0.063	0.016	35.687	0.006	0.006	0.000	0.000	0.000	0.000
284	A	291	GLY	0	-0.012	-0.014	36.025	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	292	ARG	1	0.820	0.905	28.186	0.139	0.139	0.000	0.000	0.000	0.000
286	A	293	ILE	0	-0.012	-0.026	35.507	0.010	0.010	0.000	0.000	0.000	0.000
287	A	294	ILE	0	0.035	0.031	30.636	-0.007	-0.007	0.000	0.000	0.000	0.000
288	A	295	LYS	1	0.749	0.840	34.785	0.086	0.086	0.000	0.000	0.000	0.000
289	A	296	PHE	0	0.042	0.010	29.781	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	297	PHE	0	-0.007	-0.004	34.993	0.011	0.011	0.000	0.000	0.000	0.000
291	A	298	GLN	0	-0.008	-0.003	34.709	0.003	0.003	0.000	0.000	0.000	0.000
292	A	299	SER	0	-0.005	-0.034	36.801	0.001	0.001	0.000	0.000	0.000	0.000
293	A	300	THR	0	-0.048	-0.027	36.372	0.005	0.005	0.000	0.000	0.000	0.000
294	A	301	PHE	0	-0.021	-0.018	39.099	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	302	HIS	0	-0.002	-0.003	35.754	0.006	0.006	0.000	0.000	0.000	0.000
296	A	303	PRO	0	-0.027	0.000	41.115	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	304	GLU	-1	-0.769	-0.844	43.431	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	305	VAL	0	-0.016	-0.001	45.532	0.000	0.000	0.000	0.000	0.000	0.000
299	A	306	ARG	1	0.946	0.958	40.776	-0.013	-0.013	0.000	0.000	0.000	0.000
300	A	307	SER	0	0.056	0.034	45.966	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	308	LYS	1	0.832	0.899	40.710	0.004	0.004	0.000	0.000	0.000	0.000
302	A	309	HIS	0	0.113	0.061	46.947	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	310	ILE	0	0.038	0.017	46.615	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	311	VAL	0	0.005	0.008	46.101	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	312	ASP	-1	-0.778	-0.862	42.598	-0.008	-0.008	0.000	0.000	0.000	0.000
306	A	313	TRP	0	-0.058	-0.023	42.048	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	314	ASN	0	0.044	0.032	38.924	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	315	VAL	0	0.037	0.033	40.161	0.002	0.002	0.000	0.000	0.000	0.000
309	A	316	LEU	0	-0.004	-0.001	40.191	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	317	SER	0	0.098	0.029	41.058	0.000	0.000	0.000	0.000	0.000	0.000
311	A	318	ASN	0	0.011	0.022	42.287	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	319	PHE	0	-0.020	-0.026	41.658	0.002	0.002	0.000	0.000	0.000	0.000
313	A	320	ASP	-1	-0.762	-0.867	42.603	-0.060	-0.060	0.000	0.000	0.000	0.000
314	A	321	TRP	0	0.056	0.059	44.350	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	322	PHE	0	-0.050	-0.014	47.147	0.001	0.001	0.000	0.000	0.000	0.000
316	A	323	ILE	0	-0.023	0.019	42.762	0.001	0.001	0.000	0.000	0.000	0.000
317	A	324	SER	0	0.043	-0.012	45.646	0.000	0.000	0.000	0.000	0.000	0.000
318	A	325	SER	0	-0.073	-0.039	47.101	0.000	0.000	0.000	0.000	0.000	0.000
319	A	326	ARG	1	0.794	0.884	48.023	0.056	0.056	0.000	0.000	0.000	0.000
320	A	327	LEU	0	-0.026	-0.004	44.435	0.000	0.000	0.000	0.000	0.000	0.000
321	A	328	PRO	0	0.053	0.034	45.893	0.001	0.001	0.000	0.000	0.000	0.000
322	A	329	VAL	0	-0.042	-0.029	41.149	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	330	THR	0	-0.003	0.004	38.728	0.001	0.001	0.000	0.000	0.000	0.000
324	A	331	LYS	1	0.775	0.860	37.700	0.091	0.091	0.000	0.000	0.000	0.000
325	A	332	VAL	0	0.001	-0.002	32.273	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	333	TRP	0	0.006	-0.014	29.564	-0.012	-0.012	0.000	0.000	0.000	0.000
327	A	334	GLY	0	0.013	-0.011	34.299	0.009	0.009	0.000	0.000	0.000	0.000
328	A	335	GLY	0	0.027	0.038	34.738	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	336	TRP	0	-0.084	-0.041	35.481	0.010	0.010	0.000	0.000	0.000	0.000

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