FMO DATABASE

FMODB ID: 22YRR

Calculation Name: 4S3N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4S3N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y6K5

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	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	351
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5617516.908219
FMO2-HF: Nuclear repulsion	5480237.497773
FMO2-HF: Total energy	-137279.410446
FMO2-MP2: Total energy	-137679.613966

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.
-22.996	-11.784	21.801	-10.575	-22.439	-0.04

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 : 0.012

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	-0.050	-0.009	2.200	-2.798	-0.137	2.575	-1.738	-3.499	0.006
4	A	4	TYR	0	0.026	-0.023	1.841	-5.598	-1.373	8.610	-3.972	-8.863	-0.028
5	A	5	SER	0	0.052	0.025	3.479	0.748	1.176	0.021	0.008	-0.456	0.000
6	A	6	THR	0	-0.096	-0.047	5.662	0.606	0.606	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.037	0.012	8.011	0.133	0.133	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.065	0.044	10.914	0.173	0.173	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.064	-0.041	12.055	0.089	0.089	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.036	-0.010	12.003	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.035	0.011	8.269	0.107	0.107	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.848	-0.938	11.548	0.482	0.482	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.969	0.985	13.000	-0.191	-0.191	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.005	0.008	5.215	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.041	0.012	10.619	0.106	0.106	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.007	0.008	12.012	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.923	0.952	12.503	-0.420	-0.420	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.876	0.937	8.736	-0.800	-0.800	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.030	0.040	7.812	0.055	0.055	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.012	-0.004	11.786	-0.093	-0.093	0.000	0.000	0.000	0.000
21	A	21	PRO	0	-0.001	-0.004	15.587	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.915	0.936	16.264	-0.543	-0.543	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.965	0.994	19.833	-0.235	-0.235	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.831	-0.930	23.219	0.286	0.286	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.018	-0.009	21.039	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.034	0.015	21.459	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.953	-0.981	23.984	0.192	0.192	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.885	0.936	25.708	-0.274	-0.274	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.048	0.033	25.028	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.923	0.958	27.008	-0.227	-0.227	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.958	0.978	29.036	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.025	0.026	29.720	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.044	-0.002	27.038	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.032	-0.007	31.320	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.014	0.002	34.114	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.006	0.023	31.992	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.003	-0.012	34.551	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.059	-0.030	36.239	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.071	0.028	38.803	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.022	-0.017	35.231	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.898	0.949	38.264	-0.104	-0.104	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.983	-0.980	41.763	0.080	0.080	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.925	0.979	43.387	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	52	PRO	0	0.034	0.010	43.274	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	53	ARG	1	0.911	0.960	44.407	-0.047	-0.047	0.000	0.000	0.000	0.000
46	A	54	VAL	0	0.033	0.014	38.997	0.000	0.000	0.000	0.000	0.000	0.000
47	A	55	LEU	0	-0.063	-0.025	40.472	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	56	LYS	1	0.830	0.908	36.138	-0.076	-0.076	0.000	0.000	0.000	0.000
49	A	57	THR	0	-0.006	-0.003	34.314	0.000	0.000	0.000	0.000	0.000	0.000
50	A	58	VAL	0	-0.010	0.017	30.520	0.004	0.004	0.000	0.000	0.000	0.000
51	A	59	LYS	1	0.880	0.950	27.316	-0.181	-0.181	0.000	0.000	0.000	0.000
52	A	60	GLY	0	0.051	0.004	25.395	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	61	GLY	0	0.057	0.032	21.550	0.014	0.014	0.000	0.000	0.000	0.000
54	A	62	SER	0	-0.048	-0.065	17.070	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	63	SER	0	-0.052	-0.014	19.161	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	64	GLY	0	-0.041	-0.015	21.655	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	65	ARG	1	0.803	0.863	17.553	-0.259	-0.259	0.000	0.000	0.000	0.000
58	A	66	GLY	0	0.008	0.015	21.455	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	67	THR	0	-0.050	-0.031	16.077	0.029	0.029	0.000	0.000	0.000	0.000
60	A	68	ALA	0	0.009	0.008	15.899	0.054	0.054	0.000	0.000	0.000	0.000
61	A	69	LEU	0	0.036	0.012	10.569	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	70	LYS	1	0.825	0.912	13.356	-0.777	-0.777	0.000	0.000	0.000	0.000
63	A	71	GLY	0	0.005	0.020	13.339	0.119	0.119	0.000	0.000	0.000	0.000
64	A	72	GLY	0	0.011	0.012	14.084	0.062	0.062	0.000	0.000	0.000	0.000
65	A	73	CYS	0	-0.126	-0.047	15.093	0.038	0.038	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.696	-0.809	17.379	0.281	0.281	0.000	0.000	0.000	0.000
67	A	75	SER	0	-0.070	-0.060	19.777	0.003	0.003	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.863	-0.925	23.094	0.118	0.118	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.060	-0.025	25.768	0.005	0.005	0.000	0.000	0.000	0.000
70	A	78	VAL	0	0.022	0.015	29.110	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	79	ILE	0	-0.015	-0.022	31.500	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	PHE	0	-0.002	-0.003	33.364	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	81	LEU	0	0.034	0.017	37.488	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	ASP	-1	-0.869	-0.940	40.667	0.049	0.049	0.000	0.000	0.000	0.000
75	A	83	CYS	0	0.014	0.019	42.539	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	84	PHE	0	-0.082	-0.033	37.807	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.872	0.914	42.582	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	86	SER	0	0.023	0.032	42.712	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	87	TYR	0	0.010	-0.018	35.618	0.004	0.004	0.000	0.000	0.000	0.000
80	A	88	VAL	0	0.049	0.015	38.415	0.003	0.003	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.777	-0.900	40.201	0.035	0.035	0.000	0.000	0.000	0.000
82	A	90	GLN	0	0.041	0.034	33.615	0.002	0.002	0.000	0.000	0.000	0.000
83	A	91	ARG	1	0.854	0.937	35.254	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	92	ALA	0	-0.009	0.004	37.830	0.000	0.000	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.877	0.930	41.298	-0.040	-0.040	0.000	0.000	0.000	0.000
86	A	94	ARG	1	0.982	0.999	33.205	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	95	ALA	0	0.040	0.001	37.755	0.004	0.004	0.000	0.000	0.000	0.000
88	A	96	GLH	0	-0.062	-0.085	38.976	0.002	0.002	0.000	0.000	0.000	0.000
89	A	97	ILE	0	0.062	0.026	37.781	0.002	0.002	0.000	0.000	0.000	0.000
90	A	98	LEU	0	-0.010	-0.008	33.449	0.004	0.004	0.000	0.000	0.000	0.000
91	A	99	SER	0	-0.024	0.004	36.961	0.006	0.006	0.000	0.000	0.000	0.000
92	A	100	GLU	-1	-0.800	-0.849	39.508	0.061	0.061	0.000	0.000	0.000	0.000
93	A	101	MET	0	-0.046	-0.029	35.326	0.004	0.004	0.000	0.000	0.000	0.000
94	A	102	ARG	1	0.972	0.992	34.096	-0.094	-0.094	0.000	0.000	0.000	0.000
95	A	103	ALA	0	0.049	0.029	37.062	0.004	0.004	0.000	0.000	0.000	0.000
96	A	104	SER	0	-0.002	-0.005	38.470	0.001	0.001	0.000	0.000	0.000	0.000
97	A	105	LEU	0	-0.051	-0.021	31.961	0.003	0.003	0.000	0.000	0.000	0.000
98	A	106	GLU	-1	-0.947	-0.968	36.421	0.091	0.091	0.000	0.000	0.000	0.000
99	A	107	SER	0	0.003	-0.004	38.533	0.000	0.000	0.000	0.000	0.000	0.000
100	A	108	TRP	0	-0.038	-0.026	31.316	0.005	0.005	0.000	0.000	0.000	0.000
101	A	109	TRP	0	-0.031	-0.033	31.082	0.008	0.008	0.000	0.000	0.000	0.000
102	A	110	GLN	0	0.006	0.009	36.958	0.003	0.003	0.000	0.000	0.000	0.000
103	A	111	ASN	0	-0.067	-0.016	39.398	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	112	PRO	0	0.011	0.033	34.649	0.005	0.005	0.000	0.000	0.000	0.000
105	A	113	VAL	0	-0.023	-0.027	31.185	0.000	0.000	0.000	0.000	0.000	0.000
106	A	114	PRO	0	0.007	-0.014	32.283	0.010	0.010	0.000	0.000	0.000	0.000
107	A	115	GLY	0	-0.026	-0.006	29.233	0.001	0.001	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.041	-0.033	26.196	0.024	0.024	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.956	0.992	25.683	-0.241	-0.241	0.000	0.000	0.000	0.000
110	A	118	LEU	0	0.011	0.019	27.322	0.017	0.017	0.000	0.000	0.000	0.000
111	A	119	THR	0	-0.035	-0.016	25.808	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	120	PHE	0	0.018	-0.009	27.507	0.004	0.004	0.000	0.000	0.000	0.000
113	A	121	PRO	0	-0.005	0.031	23.460	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	GLU	-1	-0.822	-0.924	25.250	0.078	0.078	0.000	0.000	0.000	0.000
115	A	123	GLN	0	-0.054	-0.037	25.919	0.006	0.006	0.000	0.000	0.000	0.000
116	A	124	SER	0	0.035	0.024	23.956	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	125	VAL	0	-0.030	-0.012	24.461	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	126	PRO	0	0.011	0.007	27.227	0.003	0.003	0.000	0.000	0.000	0.000
119	A	127	GLY	0	-0.057	-0.040	30.120	0.000	0.000	0.000	0.000	0.000	0.000
120	A	128	ALA	0	0.001	-0.011	28.259	0.004	0.004	0.000	0.000	0.000	0.000
121	A	129	LEU	0	-0.009	0.022	30.260	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	130	GLN	0	-0.013	-0.023	23.714	0.005	0.005	0.000	0.000	0.000	0.000
123	A	131	PHE	0	0.026	0.004	26.540	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	132	ARG	1	0.855	0.911	18.362	-0.310	-0.310	0.000	0.000	0.000	0.000
125	A	133	LEU	0	-0.036	-0.006	24.611	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	134	THR	0	0.020	0.001	21.611	0.038	0.038	0.000	0.000	0.000	0.000
127	A	135	SER	0	-0.054	-0.022	21.749	-0.027	-0.027	0.000	0.000	0.000	0.000
128	A	136	VAL	0	0.006	-0.030	24.085	0.004	0.004	0.000	0.000	0.000	0.000
129	A	137	ASP	-1	-0.906	-0.931	21.095	0.316	0.316	0.000	0.000	0.000	0.000
130	A	138	LEU	0	-0.015	0.010	20.539	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	139	GLU	-1	-0.906	-0.978	17.111	0.505	0.505	0.000	0.000	0.000	0.000
132	A	140	ASP	-1	-0.825	-0.888	16.912	0.608	0.608	0.000	0.000	0.000	0.000
133	A	141	TRP	0	0.037	0.015	14.470	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	142	MET	0	-0.043	-0.016	19.525	0.028	0.028	0.000	0.000	0.000	0.000
135	A	143	ASP	-1	-0.786	-0.877	19.094	0.277	0.277	0.000	0.000	0.000	0.000
136	A	144	VAL	0	-0.049	-0.030	21.948	0.001	0.001	0.000	0.000	0.000	0.000
137	A	145	SER	0	0.048	0.021	24.028	-0.017	-0.017	0.000	0.000	0.000	0.000
138	A	146	LEU	0	-0.040	-0.017	26.505	0.001	0.001	0.000	0.000	0.000	0.000
139	A	147	VAL	0	0.043	0.012	28.149	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	148	PRO	0	0.003	0.011	31.320	0.001	0.001	0.000	0.000	0.000	0.000
141	A	149	ALA	0	-0.019	-0.010	33.268	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	150	PHE	0	0.033	0.006	35.416	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	ASN	0	0.000	-0.003	36.829	0.005	0.005	0.000	0.000	0.000	0.000
144	A	152	VAL	0	-0.009	0.003	36.390	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.007	-0.004	33.666	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	154	GLY	0	-0.024	0.015	38.283	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	155	GLN	0	0.003	-0.029	39.917	0.004	0.004	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.026	0.016	38.948	0.001	0.001	0.000	0.000	0.000	0.000
149	A	157	GLY	0	0.073	0.023	38.104	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	158	SER	0	-0.071	-0.025	33.357	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	159	GLY	0	0.049	0.023	33.241	0.005	0.005	0.000	0.000	0.000	0.000
152	A	160	VAL	0	-0.026	0.000	35.097	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	161	LYS	1	0.895	0.959	35.777	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	162	PRO	0	-0.009	-0.001	34.705	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	163	LYS	1	0.989	0.988	37.870	-0.036	-0.036	0.000	0.000	0.000	0.000
156	A	164	PRO	0	0.088	0.038	39.045	0.002	0.002	0.000	0.000	0.000	0.000
157	A	165	GLN	0	0.061	0.029	39.856	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	166	VAL	0	-0.007	0.023	36.433	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	167	TYR	0	0.003	-0.016	31.946	0.000	0.000	0.000	0.000	0.000	0.000
160	A	168	SER	0	0.025	0.017	37.166	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	169	THR	0	-0.033	-0.042	40.076	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	170	LEU	0	0.001	0.008	32.704	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	171	LEU	0	-0.020	0.013	34.888	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	172	ASN	0	-0.009	-0.004	37.823	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	173	SER	0	-0.106	-0.075	37.311	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	GLY	0	0.013	0.011	38.188	0.000	0.000	0.000	0.000	0.000	0.000
167	A	175	CYS	0	-0.097	-0.026	32.840	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	176	GLN	0	0.026	0.007	30.314	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	177	GLY	0	0.040	0.010	28.289	0.005	0.005	0.000	0.000	0.000	0.000
170	A	178	GLY	0	-0.010	-0.012	26.771	0.002	0.002	0.000	0.000	0.000	0.000
171	A	179	GLU	-1	-0.862	-0.914	27.852	0.036	0.036	0.000	0.000	0.000	0.000
172	A	180	HIS	0	-0.027	-0.040	30.277	0.003	0.003	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.073	0.041	26.465	0.004	0.004	0.000	0.000	0.000	0.000
174	A	182	ALA	0	0.033	0.020	28.606	0.007	0.007	0.000	0.000	0.000	0.000
175	A	183	CYS	0	-0.030	-0.008	29.653	0.005	0.005	0.000	0.000	0.000	0.000
176	A	184	PHE	0	0.019	0.011	29.694	0.001	0.001	0.000	0.000	0.000	0.000
177	A	185	THR	0	0.005	-0.007	26.967	0.007	0.007	0.000	0.000	0.000	0.000
178	A	186	GLU	-1	-0.897	-0.950	28.107	0.100	0.100	0.000	0.000	0.000	0.000
179	A	187	LEU	0	0.006	0.015	29.859	0.006	0.006	0.000	0.000	0.000	0.000
180	A	188	ARG	1	0.796	0.898	22.903	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	189	ARG	1	0.935	0.964	24.741	-0.152	-0.152	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.044	-0.040	25.654	0.024	0.024	0.000	0.000	0.000	0.000
183	A	191	PHE	0	0.017	0.020	22.374	0.005	0.005	0.000	0.000	0.000	0.000
184	A	192	VAL	0	-0.002	0.010	19.596	0.002	0.002	0.000	0.000	0.000	0.000
185	A	193	ASN	0	0.030	0.004	22.317	0.041	0.041	0.000	0.000	0.000	0.000
186	A	194	ILE	0	-0.071	-0.025	24.089	0.011	0.011	0.000	0.000	0.000	0.000
187	A	195	ARG	1	0.824	0.914	22.297	-0.140	-0.140	0.000	0.000	0.000	0.000
188	A	196	PRO	0	0.059	0.031	23.190	0.016	0.016	0.000	0.000	0.000	0.000
189	A	197	ALA	0	0.045	0.013	22.012	0.021	0.021	0.000	0.000	0.000	0.000
190	A	198	LYS	1	0.879	0.957	17.632	-0.227	-0.227	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.018	0.012	17.737	0.048	0.048	0.000	0.000	0.000	0.000
192	A	200	LYS	1	0.916	0.965	17.212	-0.231	-0.231	0.000	0.000	0.000	0.000
193	A	201	ASN	0	0.018	0.009	15.468	0.080	0.080	0.000	0.000	0.000	0.000
194	A	202	LEU	0	-0.012	0.008	12.499	0.131	0.131	0.000	0.000	0.000	0.000
195	A	203	ILE	0	0.019	0.010	12.292	0.095	0.095	0.000	0.000	0.000	0.000
196	A	204	LEU	0	-0.031	-0.010	11.912	0.068	0.068	0.000	0.000	0.000	0.000
197	A	205	LEU	0	0.009	0.002	7.997	0.247	0.247	0.000	0.000	0.000	0.000
198	A	206	VAL	0	0.002	0.004	7.692	0.557	0.557	0.000	0.000	0.000	0.000
199	A	207	LYS	1	0.775	0.863	7.401	-0.621	-0.621	0.000	0.000	0.000	0.000
200	A	208	HIS	0	0.016	0.011	3.864	-1.027	-0.661	0.003	-0.070	-0.300	0.000
201	A	209	TRP	0	0.015	-0.007	3.213	-0.523	1.263	0.434	-0.537	-1.683	-0.002
202	A	210	TYR	0	-0.056	-0.102	3.140	-3.287	-2.311	0.095	-0.468	-0.604	-0.005
203	A	211	HIS	0	0.030	0.015	5.803	-0.620	-0.620	0.000	0.000	0.000	0.000
204	A	212	GLN	0	-0.023	-0.030	2.428	-0.539	-3.616	9.435	-2.179	-4.179	-0.001
205	A	213	VAL	0	0.006	0.012	2.808	-2.886	-1.725	0.473	-0.356	-1.277	-0.002
206	A	214	CYS	0	-0.065	-0.034	3.938	0.446	0.489	0.006	-0.006	-0.043	0.000
207	A	215	LEU	0	-0.063	-0.013	6.117	0.060	0.060	0.000	0.000	0.000	0.000
208	A	216	GLN	0	-0.015	0.000	2.884	0.311	1.848	0.114	-0.670	-0.982	-0.004
209	A	217	GLY	0	0.050	0.002	6.794	0.080	0.080	0.000	0.000	0.000	0.000
210	A	218	LEU	0	-0.051	0.000	9.029	-0.152	-0.152	0.000	0.000	0.000	0.000
211	A	219	TRP	0	-0.022	-0.004	5.839	0.260	0.260	0.000	0.000	0.000	0.000
212	A	220	LYS	1	0.836	0.908	11.338	0.357	0.357	0.000	0.000	0.000	0.000
213	A	221	GLU	-1	-0.875	-0.937	12.025	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	222	THR	0	-0.037	-0.033	14.275	-0.045	-0.045	0.000	0.000	0.000	0.000
215	A	223	LEU	0	0.038	0.021	9.493	-0.044	-0.044	0.000	0.000	0.000	0.000
216	A	224	PRO	0	0.047	0.030	12.200	0.065	0.065	0.000	0.000	0.000	0.000
217	A	225	PRO	0	0.053	0.091	13.434	0.028	0.028	0.000	0.000	0.000	0.000
218	A	226	VAL	0	0.100	0.039	11.602	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	227	TYR	0	-0.062	-0.051	13.577	0.027	0.027	0.000	0.000	0.000	0.000
220	A	228	ALA	0	0.059	0.029	14.839	0.006	0.006	0.000	0.000	0.000	0.000
221	A	229	LEU	0	0.049	0.021	9.022	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	230	GLU	-1	-0.780	-0.844	13.271	0.366	0.366	0.000	0.000	0.000	0.000
223	A	231	LEU	0	0.002	0.005	15.557	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	232	LEU	0	0.018	0.016	13.435	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	233	THR	0	0.004	-0.011	13.441	0.008	0.008	0.000	0.000	0.000	0.000
226	A	234	ILE	0	-0.037	-0.017	15.574	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	235	PHE	0	-0.001	0.003	18.959	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	236	ALA	0	0.035	0.009	16.498	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	237	TRP	0	0.021	-0.004	18.517	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	238	GLU	-1	-0.821	-0.906	20.183	0.062	0.062	0.000	0.000	0.000	0.000
231	A	239	GLN	0	-0.028	-0.016	22.080	-0.017	-0.017	0.000	0.000	0.000	0.000
232	A	240	GLY	0	-0.038	-0.022	21.513	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	241	CYS	0	-0.136	-0.042	20.869	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	242	LYS	1	0.929	0.960	23.119	-0.033	-0.033	0.000	0.000	0.000	0.000
235	A	243	LYS	1	0.965	0.990	24.153	-0.056	-0.056	0.000	0.000	0.000	0.000
236	A	244	ASP	-1	-0.830	-0.924	23.794	0.148	0.148	0.000	0.000	0.000	0.000
237	A	245	ALA	0	-0.062	-0.021	23.074	0.025	0.025	0.000	0.000	0.000	0.000
238	A	246	PHE	0	-0.006	-0.028	16.936	-0.023	-0.023	0.000	0.000	0.000	0.000
239	A	247	SER	0	0.000	0.001	16.933	0.034	0.034	0.000	0.000	0.000	0.000
240	A	248	LEU	0	0.006	0.001	13.025	-0.023	-0.023	0.000	0.000	0.000	0.000
241	A	249	ALA	0	0.087	0.050	11.835	0.046	0.046	0.000	0.000	0.000	0.000
242	A	250	GLU	-1	-0.705	-0.856	12.861	0.032	0.032	0.000	0.000	0.000	0.000
243	A	251	GLY	0	0.010	0.023	15.004	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	252	LEU	0	0.024	0.003	7.211	-0.039	-0.039	0.000	0.000	0.000	0.000
245	A	253	ARG	1	0.940	0.985	10.730	0.223	0.223	0.000	0.000	0.000	0.000
246	A	254	THR	0	-0.051	-0.039	12.198	-0.101	-0.101	0.000	0.000	0.000	0.000
247	A	255	VAL	0	-0.027	-0.010	10.740	-0.051	-0.051	0.000	0.000	0.000	0.000
248	A	256	LEU	0	0.012	0.009	6.436	-0.042	-0.042	0.000	0.000	0.000	0.000
249	A	257	GLY	0	0.041	0.021	10.374	-0.089	-0.089	0.000	0.000	0.000	0.000
250	A	258	LEU	0	-0.049	-0.035	13.793	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	259	ILE	0	0.016	0.013	9.156	0.016	0.016	0.000	0.000	0.000	0.000
252	A	260	GLN	0	0.043	0.032	12.036	0.001	0.001	0.000	0.000	0.000	0.000
253	A	261	GLN	0	-0.053	-0.004	13.955	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	262	HIS	0	0.041	0.009	14.896	0.075	0.075	0.000	0.000	0.000	0.000
255	A	263	GLN	0	0.025	0.008	17.209	0.029	0.029	0.000	0.000	0.000	0.000
256	A	264	HIS	0	-0.013	-0.014	20.181	0.041	0.041	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.059	-0.018	16.449	0.025	0.025	0.000	0.000	0.000	0.000
258	A	266	CYS	0	-0.060	-0.037	20.930	0.006	0.006	0.000	0.000	0.000	0.000
259	A	267	VAL	0	0.013	0.006	20.548	0.009	0.009	0.000	0.000	0.000	0.000
260	A	268	PHE	0	0.033	0.008	23.524	0.005	0.005	0.000	0.000	0.000	0.000
261	A	269	TRP	0	-0.006	-0.007	20.846	0.000	0.000	0.000	0.000	0.000	0.000
262	A	270	THR	0	0.015	-0.004	27.931	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	VAL	0	-0.045	-0.011	29.157	0.000	0.000	0.000	0.000	0.000	0.000
264	A	272	ASN	0	-0.001	-0.026	29.621	0.001	0.001	0.000	0.000	0.000	0.000
265	A	273	TYR	0	-0.011	-0.036	27.894	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	274	GLY	0	0.024	0.001	33.514	0.000	0.000	0.000	0.000	0.000	0.000
267	A	275	PHE	0	-0.008	-0.020	32.974	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	GLU	-1	-0.836	-0.908	37.967	0.015	0.015	0.000	0.000	0.000	0.000
269	A	277	ASP	-1	-0.843	-0.921	40.337	0.010	0.010	0.000	0.000	0.000	0.000
270	A	278	PRO	0	0.057	0.029	40.644	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	279	ALA	0	-0.001	0.009	41.173	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	280	VAL	0	-0.013	-0.011	35.907	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	281	GLY	0	0.016	0.003	36.399	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	282	GLN	0	-0.016	-0.011	36.783	-0.006	-0.006	0.000	0.000	0.000	0.000
275	A	283	PHE	0	-0.043	-0.023	31.830	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	284	LEU	0	0.040	0.012	30.565	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	285	GLN	0	-0.022	-0.019	32.075	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	286	ARG	1	0.930	0.966	33.150	0.011	0.011	0.000	0.000	0.000	0.000
279	A	287	GLN	0	-0.016	-0.013	28.646	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	288	LEU	0	-0.017	-0.007	27.746	-0.007	-0.007	0.000	0.000	0.000	0.000
281	A	289	LYS	1	0.913	0.955	28.882	0.034	0.034	0.000	0.000	0.000	0.000
282	A	290	ARG	1	0.870	0.968	25.193	0.043	0.043	0.000	0.000	0.000	0.000
283	A	291	PRO	0	0.017	0.002	25.051	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	292	ARG	1	0.864	0.972	22.289	0.104	0.104	0.000	0.000	0.000	0.000
285	A	293	PRO	0	0.001	0.014	17.444	-0.012	-0.012	0.000	0.000	0.000	0.000
286	A	294	VAL	0	-0.012	0.003	20.495	0.009	0.009	0.000	0.000	0.000	0.000
287	A	295	ILE	0	-0.012	-0.024	17.385	0.000	0.000	0.000	0.000	0.000	0.000
288	A	296	LEU	0	-0.018	-0.001	21.715	0.009	0.009	0.000	0.000	0.000	0.000
289	A	297	ASP	-1	-0.677	-0.828	23.498	0.087	0.087	0.000	0.000	0.000	0.000
290	A	298	PRO	0	-0.001	0.028	23.510	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	299	ALA	0	-0.057	-0.015	26.467	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	300	ASP	-1	-0.760	-0.863	27.605	0.035	0.035	0.000	0.000	0.000	0.000
293	A	301	PRO	0	0.022	0.031	27.806	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	302	THR	0	-0.048	-0.057	29.399	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	303	TRP	0	-0.007	-0.003	21.381	0.001	0.001	0.000	0.000	0.000	0.000
296	A	304	ASP	-1	-0.789	-0.910	22.780	-0.053	-0.053	0.000	0.000	0.000	0.000
297	A	305	LEU	0	-0.021	-0.020	18.567	0.000	0.000	0.000	0.000	0.000	0.000
298	A	306	GLY	0	-0.040	-0.016	18.174	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	307	ASN	0	-0.008	-0.019	19.163	-0.018	-0.018	0.000	0.000	0.000	0.000
300	A	308	GLY	0	0.037	0.026	21.800	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	309	ALA	0	-0.007	-0.019	19.963	-0.020	-0.020	0.000	0.000	0.000	0.000
302	A	310	ALA	0	-0.043	-0.002	20.646	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	311	TRP	0	-0.003	-0.003	15.913	0.017	0.017	0.000	0.000	0.000	0.000
304	A	312	HIS	0	0.065	0.044	13.871	0.032	0.032	0.000	0.000	0.000	0.000
305	A	313	TRP	0	-0.024	-0.039	12.850	-0.099	-0.099	0.000	0.000	0.000	0.000
306	A	314	ASP	-1	-0.842	-0.919	12.472	-0.534	-0.534	0.000	0.000	0.000	0.000
307	A	315	LEU	0	0.021	0.018	10.486	-0.087	-0.087	0.000	0.000	0.000	0.000
308	A	316	LEU	0	-0.012	-0.002	7.706	-0.235	-0.235	0.000	0.000	0.000	0.000
309	A	317	ALA	0	-0.045	-0.026	8.360	-0.203	-0.203	0.000	0.000	0.000	0.000
310	A	318	GLN	0	-0.002	-0.001	10.593	-0.018	-0.018	0.000	0.000	0.000	0.000
311	A	319	GLU	-1	-0.820	-0.907	3.400	-6.701	-5.693	0.036	-0.582	-0.462	-0.004
312	A	320	ALA	0	-0.039	-0.037	6.672	-0.171	-0.171	0.000	0.000	0.000	0.000
313	A	321	ALA	0	-0.038	-0.024	7.986	0.123	0.123	0.000	0.000	0.000	0.000
314	A	322	SER	0	-0.022	0.001	8.685	0.046	0.046	0.000	0.000	0.000	0.000
315	A	323	CYS	0	-0.053	0.003	5.156	0.148	0.148	0.000	0.000	0.000	0.000
316	A	324	TYR	0	-0.025	-0.064	7.090	0.172	0.172	0.000	0.000	0.000	0.000
317	A	325	ASP	-1	-0.883	-0.916	10.156	-0.647	-0.647	0.000	0.000	0.000	0.000
318	A	326	HIS	0	-0.036	-0.041	5.357	-0.842	-0.744	-0.001	-0.005	-0.091	0.000
319	A	327	PRO	0	0.034	0.013	7.045	0.322	0.322	0.000	0.000	0.000	0.000
320	A	328	CYS	0	-0.036	0.009	6.443	0.317	0.317	0.000	0.000	0.000	0.000
321	A	329	PHE	0	-0.060	-0.050	7.095	0.320	0.320	0.000	0.000	0.000	0.000
322	A	330	LEU	0	0.028	0.033	10.964	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	331	ARG	1	0.790	0.876	13.479	0.019	0.019	0.000	0.000	0.000	0.000
324	A	332	GLY	0	0.015	0.014	16.431	-0.018	-0.018	0.000	0.000	0.000	0.000
325	A	333	MET	0	-0.008	-0.015	18.061	-0.019	-0.019	0.000	0.000	0.000	0.000
326	A	334	GLY	0	0.015	0.011	16.277	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	335	ASP	-1	-0.890	-0.932	17.354	-0.185	-0.185	0.000	0.000	0.000	0.000
328	A	336	PRO	0	0.002	-0.002	15.211	0.009	0.009	0.000	0.000	0.000	0.000
329	A	337	VAL	0	-0.055	-0.019	13.381	0.051	0.051	0.000	0.000	0.000	0.000
330	A	338	GLN	0	-0.009	-0.014	16.025	-0.055	-0.055	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.010	-0.007	16.162	0.035	0.035	0.000	0.000	0.000	0.000
332	A	340	TRP	0	-0.037	-0.015	17.364	0.009	0.009	0.000	0.000	0.000	0.000
333	A	341	LYS	1	0.959	0.962	20.015	0.077	0.077	0.000	0.000	0.000	0.000
334	A	342	GLY	0	0.025	0.001	23.028	0.017	0.017	0.000	0.000	0.000	0.000
335	A	343	PRO	0	-0.023	-0.010	24.645	-0.013	-0.013	0.000	0.000	0.000	0.000
336	A	344	GLY	0	0.030	0.025	23.606	-0.007	-0.007	0.000	0.000	0.000	0.000
337	A	345	LEU	0	-0.015	0.009	19.000	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	346	PRO	0	0.060	0.024	17.617	0.003	0.003	0.000	0.000	0.000	0.000
339	A	347	ARG	1	0.948	0.971	20.942	0.096	0.096	0.000	0.000	0.000	0.000
340	A	348	ALA	0	-0.037	-0.016	24.161	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	349	GLY	0	0.047	0.026	25.316	-0.009	-0.009	0.000	0.000	0.000	0.000
342	A	350	CYS	0	-0.058	-0.028	26.403	0.002	0.002	0.000	0.000	0.000	0.000
343	A	351	SER	0	0.082	0.050	24.322	-0.006	-0.006	0.000	0.000	0.000	0.000
344	A	352	GLY	0	0.036	0.022	23.415	-0.013	-0.013	0.000	0.000	0.000	0.000
345	A	353	LEU	0	-0.043	-0.030	19.642	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	354	GLY	0	-0.004	-0.002	24.187	0.012	0.012	0.000	0.000	0.000	0.000
347	A	355	HIS	0	-0.056	0.009	20.938	0.009	0.009	0.000	0.000	0.000	0.000
348	A	356	PRO	0	0.028	-0.005	26.289	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	357	ILE	0	0.040	0.006	25.612	0.001	0.001	0.000	0.000	0.000	0.000
350	A	358	GLN	0	-0.073	-0.038	27.808	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	359	LEU	0	-0.031	0.004	31.061	0.002	0.002	0.000	0.000	0.000	0.000

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