FMO DATABASE

FMODB ID: 49J9N

Calculation Name: 5XQI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XQI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9GZN7

Base Structure: X-ray

Registration Date: 2023-06-21

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	277
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3434109.765137
FMO2-HF: Nuclear repulsion	3324018.817986
FMO2-HF: Total energy	-110090.947152
FMO2-MP2: Total energy	-110410.974664

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.
-3.818	1.19	0.465	-1.983	-3.489	-0.007

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 : 0.033 / q_NPA : 0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	THR	0	0.007	-0.006	2.765	-5.053	-1.936	0.298	-1.486	-1.929	-0.006
4	A	4	VAL	0	0.008	0.004	3.089	-0.220	0.884	0.150	-0.288	-0.966	-0.001
5	A	5	MET	0	-0.028	-0.017	3.273	0.522	1.309	0.017	-0.209	-0.594	0.000
6	A	6	ALA	0	0.012	0.013	5.606	0.581	0.581	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.031	-0.010	7.905	0.256	0.256	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.029	-0.013	9.617	0.067	0.067	0.000	0.000	0.000	0.000
9	A	9	ALA	0	-0.019	-0.004	13.225	0.026	0.026	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.012	-0.006	14.906	0.050	0.050	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.841	-0.907	18.619	-0.189	-0.189	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.835	0.910	21.183	0.157	0.157	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.035	0.018	23.976	0.013	0.013	0.000	0.000	0.000	0.000
14	A	14	VAL	0	0.012	0.013	27.266	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.010	-0.003	30.007	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.774	-0.875	32.981	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.931	-0.980	30.885	-0.075	-0.075	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.863	-0.935	30.209	-0.108	-0.108	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.026	-0.020	34.207	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.744	0.856	36.802	0.057	0.057	0.000	0.000	0.000	0.000
21	A	21	TRP	0	-0.041	-0.018	30.112	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.055	0.037	37.650	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.008	-0.002	39.270	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.789	0.891	40.121	0.051	0.051	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.827	-0.902	38.840	-0.057	-0.057	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.810	-0.891	42.253	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.051	-0.026	44.761	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	HIS	0	0.028	0.009	44.325	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.000	0.009	45.131	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.002	0.000	47.170	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.014	-0.010	49.840	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.874	0.922	48.694	0.039	0.039	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.014	-0.024	50.326	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.004	-0.001	52.806	0.001	0.001	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.021	-0.026	54.846	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.865	-0.900	52.707	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.031	0.015	55.117	0.001	0.001	0.000	0.000	0.000	0.000
38	A	38	LEU	0	-0.010	-0.005	58.375	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.906	0.949	56.529	0.029	0.029	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.749	-0.828	60.266	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.010	-0.001	62.252	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.042	-0.033	64.369	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.009	0.009	63.170	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.730	0.857	63.251	0.029	0.029	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.012	-0.005	68.301	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.029	-0.005	69.740	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.056	0.045	72.007	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	56	ALA	0	0.044	0.023	69.019	0.000	0.000	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.796	0.878	70.674	0.020	0.020	0.000	0.000	0.000	0.000
50	A	58	GLN	0	-0.029	-0.022	72.516	0.000	0.000	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.842	-0.917	75.505	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	60	ASN	0	0.005	0.017	78.554	0.001	0.001	0.000	0.000	0.000	0.000
53	A	61	PHE	0	-0.003	-0.008	76.271	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	62	ILE	0	0.023	0.011	81.569	0.001	0.001	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.036	-0.009	82.772	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	64	GLY	0	0.091	0.039	85.425	0.001	0.001	0.000	0.000	0.000	0.000
57	A	65	SER	0	-0.057	-0.051	86.491	0.000	0.000	0.000	0.000	0.000	0.000
58	A	66	CYM	-1	-0.765	-0.868	88.990	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	67	GLY	0	-0.019	-0.002	91.624	0.000	0.000	0.000	0.000	0.000	0.000
60	A	68	THR	0	-0.034	-0.019	88.251	0.000	0.000	0.000	0.000	0.000	0.000
61	A	69	ASP	-1	-0.800	-0.867	88.908	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	70	GLN	0	-0.038	-0.036	92.191	0.000	0.000	0.000	0.000	0.000	0.000
63	A	71	VAL	0	-0.002	0.000	91.135	0.000	0.000	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.815	0.888	88.133	0.017	0.017	0.000	0.000	0.000	0.000
65	A	73	GLY	0	0.019	0.010	88.935	0.001	0.001	0.000	0.000	0.000	0.000
66	A	74	VAL	0	-0.045	-0.014	85.527	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.005	-0.002	84.189	0.000	0.000	0.000	0.000	0.000	0.000
68	A	76	THR	0	-0.003	-0.010	82.445	0.000	0.000	0.000	0.000	0.000	0.000
69	A	77	LEU	0	-0.042	-0.028	78.150	0.000	0.000	0.000	0.000	0.000	0.000
70	A	78	GLN	0	0.019	0.019	78.359	0.000	0.000	0.000	0.000	0.000	0.000
71	A	79	GLY	0	0.015	0.014	75.469	0.000	0.000	0.000	0.000	0.000	0.000
72	A	80	ASP	-1	-0.831	-0.937	76.484	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	81	ALA	0	0.000	0.006	78.078	0.000	0.000	0.000	0.000	0.000	0.000
74	A	82	LEU	0	-0.009	-0.012	81.466	0.000	0.000	0.000	0.000	0.000	0.000
75	A	83	SER	0	0.005	-0.018	83.606	0.000	0.000	0.000	0.000	0.000	0.000
76	A	84	GLN	0	0.065	0.041	85.561	0.001	0.001	0.000	0.000	0.000	0.000
77	A	85	ALA	0	-0.003	-0.015	86.641	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	86	ASP	-1	-0.815	-0.878	89.096	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	87	VAL	0	-0.014	-0.027	90.684	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	88	ASN	0	-0.003	0.015	93.069	0.001	0.001	0.000	0.000	0.000	0.000
81	A	89	LEU	0	0.036	0.001	94.714	0.000	0.000	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.839	0.916	95.120	0.016	0.016	0.000	0.000	0.000	0.000
83	A	91	MET	0	0.008	0.038	96.956	0.000	0.000	0.000	0.000	0.000	0.000
84	A	92	PRO	0	0.024	0.007	101.725	0.000	0.000	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.951	0.968	104.130	0.011	0.011	0.000	0.000	0.000	0.000
86	A	94	ASN	0	0.035	0.007	100.732	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	ASN	0	-0.010	-0.003	102.304	0.000	0.000	0.000	0.000	0.000	0.000
88	A	96	GLN	0	-0.034	-0.013	103.714	0.000	0.000	0.000	0.000	0.000	0.000
89	A	97	LEU	0	0.005	-0.003	97.821	0.000	0.000	0.000	0.000	0.000	0.000
90	A	98	LEU	0	0.000	0.024	100.525	0.000	0.000	0.000	0.000	0.000	0.000
91	A	99	HIS	1	0.806	0.867	94.665	0.013	0.013	0.000	0.000	0.000	0.000
92	A	100	PHE	0	-0.026	-0.008	95.972	0.000	0.000	0.000	0.000	0.000	0.000
93	A	101	ALA	0	0.040	0.032	93.529	0.000	0.000	0.000	0.000	0.000	0.000
94	A	102	PHE	0	-0.029	-0.029	88.003	0.000	0.000	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.862	0.921	93.197	0.011	0.011	0.000	0.000	0.000	0.000
96	A	104	GLU	-1	-0.863	-0.918	93.979	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	105	ASP	-1	-0.880	-0.928	87.952	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	106	LYS	1	0.825	0.901	88.977	0.013	0.013	0.000	0.000	0.000	0.000
99	A	107	GLN	0	0.048	0.005	83.835	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	108	TRP	0	-0.017	-0.011	85.643	0.001	0.001	0.000	0.000	0.000	0.000
101	A	109	LYS	1	0.861	0.929	79.115	0.015	0.015	0.000	0.000	0.000	0.000
102	A	110	LEU	0	0.033	0.021	80.041	0.000	0.000	0.000	0.000	0.000	0.000
103	A	111	GLN	0	-0.034	-0.035	79.057	0.000	0.000	0.000	0.000	0.000	0.000
104	A	112	GLN	0	-0.002	0.002	76.936	0.000	0.000	0.000	0.000	0.000	0.000
105	A	113	ILE	0	0.015	0.013	74.393	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	114	GLN	0	0.029	0.016	74.049	0.000	0.000	0.000	0.000	0.000	0.000
107	A	115	ASP	-1	-0.831	-0.905	74.248	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	116	ALA	0	-0.015	-0.006	71.009	0.000	0.000	0.000	0.000	0.000	0.000
109	A	117	ARG	1	0.907	0.960	68.611	0.019	0.019	0.000	0.000	0.000	0.000
110	A	118	ASN	0	0.000	-0.001	69.651	0.000	0.000	0.000	0.000	0.000	0.000
111	A	119	HIS	0	-0.032	-0.023	68.451	0.000	0.000	0.000	0.000	0.000	0.000
112	A	120	VAL	0	0.012	0.005	64.785	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	121	SER	0	0.005	-0.001	64.847	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	122	GLN	0	-0.034	-0.011	65.326	0.000	0.000	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.012	-0.006	62.207	0.000	0.000	0.000	0.000	0.000	0.000
116	A	124	ILE	0	-0.010	-0.007	60.660	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	125	TYR	0	0.027	0.024	60.474	0.000	0.000	0.000	0.000	0.000	0.000
118	A	126	LEU	0	-0.029	-0.012	60.140	0.000	0.000	0.000	0.000	0.000	0.000
119	A	127	LEU	0	-0.046	-0.017	55.465	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	128	THR	0	0.011	0.006	56.126	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	129	SER	0	-0.083	-0.027	58.207	0.001	0.001	0.000	0.000	0.000	0.000
122	A	130	ARG	1	0.879	0.930	52.875	0.025	0.025	0.000	0.000	0.000	0.000
123	A	131	ASP	-1	-0.780	-0.858	50.547	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	132	GLN	0	0.001	-0.007	50.078	0.000	0.000	0.000	0.000	0.000	0.000
125	A	133	SER	0	-0.003	-0.012	46.734	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	134	TYR	0	-0.131	-0.082	46.996	0.000	0.000	0.000	0.000	0.000	0.000
127	A	135	GLN	0	0.037	0.017	41.838	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	136	PHE	0	-0.001	0.001	46.635	0.002	0.002	0.000	0.000	0.000	0.000
129	A	137	LYS	1	0.997	1.006	46.954	0.018	0.018	0.000	0.000	0.000	0.000
130	A	138	THR	0	-0.036	-0.025	47.684	0.000	0.000	0.000	0.000	0.000	0.000
131	A	139	GLY	0	0.108	0.047	48.475	0.000	0.000	0.000	0.000	0.000	0.000
132	A	140	ALA	0	0.031	0.004	49.266	0.000	0.000	0.000	0.000	0.000	0.000
133	A	141	GLU	-1	-0.839	-0.899	51.579	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	142	VAL	0	0.048	0.024	49.127	0.001	0.001	0.000	0.000	0.000	0.000
135	A	143	LEU	0	-0.007	0.007	51.933	0.000	0.000	0.000	0.000	0.000	0.000
136	A	144	LYS	1	0.990	0.990	54.455	0.022	0.022	0.000	0.000	0.000	0.000
137	A	145	LEU	0	-0.033	0.003	53.836	0.001	0.001	0.000	0.000	0.000	0.000
138	A	146	MET	0	0.008	0.013	53.726	0.000	0.000	0.000	0.000	0.000	0.000
139	A	147	ASP	-1	-0.798	-0.894	56.860	-0.027	-0.027	0.000	0.000	0.000	0.000
140	A	148	ALA	0	-0.053	-0.017	59.961	0.001	0.001	0.000	0.000	0.000	0.000
141	A	149	VAL	0	0.023	0.003	58.212	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	MET	0	0.007	0.001	58.838	0.000	0.000	0.000	0.000	0.000	0.000
143	A	151	LEU	0	-0.019	0.012	61.907	0.001	0.001	0.000	0.000	0.000	0.000
144	A	152	GLN	0	-0.001	0.010	64.438	0.001	0.001	0.000	0.000	0.000	0.000
145	A	153	LEU	0	0.039	0.012	60.609	0.000	0.000	0.000	0.000	0.000	0.000
146	A	154	THR	0	-0.028	-0.027	64.650	0.000	0.000	0.000	0.000	0.000	0.000
147	A	155	ARG	1	0.916	0.974	66.912	0.020	0.020	0.000	0.000	0.000	0.000
148	A	156	ALA	0	0.020	0.009	67.364	0.001	0.001	0.000	0.000	0.000	0.000
149	A	157	ARG	1	0.958	0.980	66.454	0.027	0.027	0.000	0.000	0.000	0.000
150	A	158	ASN	0	0.013	0.012	69.274	0.000	0.000	0.000	0.000	0.000	0.000
151	A	159	ARG	1	0.838	0.921	72.138	0.018	0.018	0.000	0.000	0.000	0.000
152	A	160	LEU	0	-0.014	-0.008	71.190	0.000	0.000	0.000	0.000	0.000	0.000
153	A	161	THR	0	-0.043	-0.027	71.906	0.000	0.000	0.000	0.000	0.000	0.000
154	A	162	THR	0	-0.033	-0.029	74.505	0.000	0.000	0.000	0.000	0.000	0.000
155	A	163	PRO	0	0.002	0.014	77.277	0.000	0.000	0.000	0.000	0.000	0.000
156	A	164	ALA	0	-0.028	-0.022	80.805	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	THR	0	-0.016	0.002	83.367	0.000	0.000	0.000	0.000	0.000	0.000
158	A	166	LEU	0	0.005	0.010	85.682	0.000	0.000	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.014	-0.044	89.109	0.000	0.000	0.000	0.000	0.000	0.000
160	A	168	LEU	0	0.014	0.008	92.803	0.000	0.000	0.000	0.000	0.000	0.000
161	A	169	PRO	0	0.044	0.008	95.296	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	GLU	-1	-0.834	-0.870	90.578	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	171	ILE	0	-0.030	-0.016	90.588	0.000	0.000	0.000	0.000	0.000	0.000
164	A	172	ALA	0	0.003	-0.002	93.038	0.000	0.000	0.000	0.000	0.000	0.000
165	A	173	ALA	0	-0.009	0.000	95.155	0.000	0.000	0.000	0.000	0.000	0.000
166	A	174	SER	0	0.031	0.033	90.309	0.000	0.000	0.000	0.000	0.000	0.000
167	A	175	GLY	0	-0.011	-0.012	91.462	0.000	0.000	0.000	0.000	0.000	0.000
168	A	176	LEU	0	0.016	0.005	88.707	0.000	0.000	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.007	-0.002	91.883	0.000	0.000	0.000	0.000	0.000	0.000
170	A	178	ARG	1	0.842	0.906	95.056	0.011	0.011	0.000	0.000	0.000	0.000
171	A	179	MET	0	-0.051	0.006	89.622	0.000	0.000	0.000	0.000	0.000	0.000
172	A	180	PHE	0	-0.011	0.003	91.894	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	ALA	0	-0.009	0.022	96.527	0.000	0.000	0.000	0.000	0.000	0.000
174	A	182	PRO	0	0.015	-0.018	98.451	0.000	0.000	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.021	0.006	100.021	0.000	0.000	0.000	0.000	0.000	0.000
176	A	184	LEU	0	-0.011	-0.003	96.048	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	PRO	0	-0.001	0.021	100.684	0.000	0.000	0.000	0.000	0.000	0.000
178	A	186	SER	0	-0.007	-0.025	102.119	0.000	0.000	0.000	0.000	0.000	0.000
179	A	187	ASP	-1	-0.903	-0.955	103.425	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	188	LEU	0	-0.023	-0.017	98.787	0.000	0.000	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.006	0.003	95.622	0.000	0.000	0.000	0.000	0.000	0.000
182	A	190	VAL	0	0.002	0.000	91.418	0.000	0.000	0.000	0.000	0.000	0.000
183	A	191	ASN	0	-0.006	-0.010	87.987	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	VAL	0	0.018	0.001	84.441	0.000	0.000	0.000	0.000	0.000	0.000
185	A	193	TYR	0	-0.071	-0.030	82.017	0.000	0.000	0.000	0.000	0.000	0.000
186	A	194	ILE	0	-0.007	-0.007	75.954	0.000	0.000	0.000	0.000	0.000	0.000
187	A	195	ASN	0	-0.042	-0.017	78.469	0.000	0.000	0.000	0.000	0.000	0.000
188	A	196	LEU	0	0.060	0.006	73.921	0.000	0.000	0.000	0.000	0.000	0.000
189	A	197	ASN	0	-0.002	0.006	71.242	0.001	0.001	0.000	0.000	0.000	0.000
190	A	198	LYS	1	0.887	0.941	73.504	0.023	0.023	0.000	0.000	0.000	0.000
191	A	199	LEU	0	0.064	0.044	77.215	0.000	0.000	0.000	0.000	0.000	0.000
192	A	200	CYS	0	-0.083	-0.035	80.122	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	LEU	0	0.034	0.015	83.390	0.000	0.000	0.000	0.000	0.000	0.000
194	A	202	THR	0	-0.030	-0.019	87.098	0.000	0.000	0.000	0.000	0.000	0.000
195	A	203	VAL	0	0.002	-0.001	89.480	0.000	0.000	0.000	0.000	0.000	0.000
196	A	204	TYR	0	0.004	0.006	89.912	0.000	0.000	0.000	0.000	0.000	0.000
197	A	205	GLN	0	0.057	0.023	95.835	0.000	0.000	0.000	0.000	0.000	0.000
198	A	206	LEU	0	-0.045	-0.015	98.513	0.000	0.000	0.000	0.000	0.000	0.000
199	A	207	HIS	0	0.045	0.031	101.838	0.000	0.000	0.000	0.000	0.000	0.000
200	A	208	ALA	0	0.010	0.014	105.368	0.000	0.000	0.000	0.000	0.000	0.000
201	A	209	LEU	0	-0.030	-0.018	105.320	0.000	0.000	0.000	0.000	0.000	0.000
202	A	210	GLN	0	0.008	0.000	109.238	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	PRO	0	-0.006	-0.005	112.884	0.000	0.000	0.000	0.000	0.000	0.000
204	A	212	ASN	0	-0.025	-0.021	114.065	0.000	0.000	0.000	0.000	0.000	0.000
205	A	213	SER	0	-0.002	0.010	110.306	0.000	0.000	0.000	0.000	0.000	0.000
206	A	214	THR	0	0.019	0.007	110.777	0.000	0.000	0.000	0.000	0.000	0.000
207	A	215	LYS	1	0.844	0.914	104.254	0.012	0.012	0.000	0.000	0.000	0.000
208	A	216	ASN	0	0.012	0.000	105.895	0.000	0.000	0.000	0.000	0.000	0.000
209	A	217	PHE	0	0.029	0.017	103.738	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	ARG	1	0.946	0.960	97.929	0.012	0.012	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.017	0.009	98.981	0.000	0.000	0.000	0.000	0.000	0.000
212	A	220	ALA	0	-0.005	-0.005	95.231	0.000	0.000	0.000	0.000	0.000	0.000
213	A	221	GLY	0	0.010	0.009	92.596	0.000	0.000	0.000	0.000	0.000	0.000
214	A	222	GLY	0	0.022	-0.004	89.569	0.000	0.000	0.000	0.000	0.000	0.000
215	A	223	ALA	0	-0.013	-0.024	87.725	0.000	0.000	0.000	0.000	0.000	0.000
216	A	224	VAL	0	0.032	0.025	82.747	0.000	0.000	0.000	0.000	0.000	0.000
217	A	225	LEU	0	-0.029	-0.011	86.052	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	HIS	0	-0.031	-0.007	88.419	0.000	0.000	0.000	0.000	0.000	0.000
219	A	227	SER	0	0.022	-0.001	91.656	0.000	0.000	0.000	0.000	0.000	0.000
220	A	228	PRO	0	0.012	-0.012	93.929	0.000	0.000	0.000	0.000	0.000	0.000
221	A	229	GLY	0	0.000	0.013	97.564	0.000	0.000	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.019	0.002	96.029	0.000	0.000	0.000	0.000	0.000	0.000
223	A	231	MET	0	-0.004	0.005	98.161	0.000	0.000	0.000	0.000	0.000	0.000
224	A	232	PHE	0	-0.008	-0.015	98.871	0.000	0.000	0.000	0.000	0.000	0.000
225	A	233	GLU	-1	-0.820	-0.876	100.998	-0.010	-0.010	0.000	0.000	0.000	0.000
226	A	234	TRP	0	0.057	0.018	99.160	0.000	0.000	0.000	0.000	0.000	0.000
227	A	235	GLY	0	0.051	0.036	102.907	0.000	0.000	0.000	0.000	0.000	0.000
228	A	236	SER	0	-0.058	-0.040	105.112	0.000	0.000	0.000	0.000	0.000	0.000
229	A	237	GLN	0	0.008	0.028	105.805	0.000	0.000	0.000	0.000	0.000	0.000
230	A	238	ARG	1	0.874	0.898	105.670	0.010	0.010	0.000	0.000	0.000	0.000
231	A	239	LEU	0	-0.013	-0.003	102.172	0.000	0.000	0.000	0.000	0.000	0.000
232	A	240	GLU	-1	-0.811	-0.904	101.936	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	241	VAL	0	0.001	-0.007	96.278	0.000	0.000	0.000	0.000	0.000	0.000
234	A	242	SER	0	-0.014	-0.005	99.676	0.000	0.000	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.036	-0.034	98.052	0.000	0.000	0.000	0.000	0.000	0.000
236	A	244	VAL	0	-0.023	-0.013	91.877	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	HIS	0	0.001	0.009	92.198	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	LYS	1	0.879	0.921	82.624	0.019	0.019	0.000	0.000	0.000	0.000
239	A	247	VAL	0	0.015	0.035	86.118	0.000	0.000	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.814	-0.925	80.295	-0.020	-0.020	0.000	0.000	0.000	0.000
241	A	249	CYS	0	-0.021	-0.003	78.533	0.000	0.000	0.000	0.000	0.000	0.000
242	A	250	VAL	0	0.000	0.002	73.206	0.000	0.000	0.000	0.000	0.000	0.000
243	A	251	ILE	0	0.015	0.025	74.258	0.000	0.000	0.000	0.000	0.000	0.000
244	A	252	PRO	0	0.031	0.010	70.638	0.000	0.000	0.000	0.000	0.000	0.000
245	A	253	TRP	0	0.048	0.022	69.441	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	254	LEU	0	0.031	0.014	69.619	0.000	0.000	0.000	0.000	0.000	0.000
247	A	255	ASN	0	-0.010	-0.003	67.655	0.000	0.000	0.000	0.000	0.000	0.000
248	A	256	ASP	-1	-0.797	-0.883	65.608	-0.029	-0.029	0.000	0.000	0.000	0.000
249	A	257	ALA	0	-0.024	0.002	65.101	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	258	LEU	0	-0.010	-0.009	65.816	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	259	VAL	0	-0.008	0.000	62.042	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	260	TYR	0	0.004	-0.034	59.842	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	261	PHE	0	-0.019	-0.008	61.102	0.000	0.000	0.000	0.000	0.000	0.000
254	A	262	THR	0	0.017	0.016	61.688	0.000	0.000	0.000	0.000	0.000	0.000
255	A	263	VAL	0	0.030	0.012	56.575	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	264	SER	0	0.015	-0.004	57.219	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	265	LEU	0	-0.020	-0.013	57.609	0.000	0.000	0.000	0.000	0.000	0.000
258	A	266	GLN	0	-0.013	-0.007	56.204	0.001	0.001	0.000	0.000	0.000	0.000
259	A	267	LEU	0	0.015	0.016	51.830	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	268	CYS	0	-0.043	-0.027	53.174	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	269	GLN	0	0.004	-0.009	54.410	0.002	0.002	0.000	0.000	0.000	0.000
262	A	270	GLN	0	0.025	0.014	50.748	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	271	LEU	0	0.015	0.017	47.945	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	272	LYS	1	0.824	0.886	49.854	0.030	0.030	0.000	0.000	0.000	0.000
265	A	273	ASP	-1	-0.838	-0.906	51.204	-0.039	-0.039	0.000	0.000	0.000	0.000
266	A	274	LYS	1	0.816	0.883	44.672	0.056	0.056	0.000	0.000	0.000	0.000
267	A	275	ILE	0	-0.020	-0.007	46.373	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	276	SER	0	-0.043	-0.026	47.722	0.001	0.001	0.000	0.000	0.000	0.000
269	A	277	VAL	0	0.012	0.007	44.787	0.001	0.001	0.000	0.000	0.000	0.000
270	A	278	PHE	0	0.008	0.024	39.438	0.000	0.000	0.000	0.000	0.000	0.000
271	A	279	SER	0	-0.024	-0.052	44.309	0.001	0.001	0.000	0.000	0.000	0.000
272	A	280	SER	0	-0.135	-0.061	46.582	0.002	0.002	0.000	0.000	0.000	0.000
273	A	281	TYR	0	-0.020	-0.003	38.801	0.002	0.002	0.000	0.000	0.000	0.000
274	A	282	TRP	0	0.025	0.021	36.638	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	283	SER	0	0.009	0.004	41.964	0.002	0.002	0.000	0.000	0.000	0.000
276	A	284	TYR	0	0.022	0.009	41.951	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	285	ARG	1	0.890	0.941	41.153	0.034	0.034	0.000	0.000	0.000	0.000

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