FMO DATABASE

FMODB ID: P7JJK

Calculation Name: 1XQO-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZVK6

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	252
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3587542.026387
FMO2-HF: Nuclear repulsion	3486176.046851
FMO2-HF: Total energy	-101365.979535
FMO2-MP2: Total energy	-101664.405579

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:ACE)

Summations of interaction energy for fragment #1(A:1:ACE)

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.
2.061	3.12	-0.012	-0.418	-0.628	0

Interaction energy analysis for fragmet #1(A:1:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.009

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].
3	A	3	ALA	0	0.021	0.013	3.847	0.796	1.673	-0.011	-0.406	-0.459
4	A	4	GLU	-1	-0.926	-0.954	4.398	0.503	0.685	-0.001	-0.012	-0.169
5	A	5	SER	0	0.054	0.015	4.979	-0.189	-0.189	0.000	0.000	0.000
6	A	6	GLN	0	-0.063	-0.039	6.863	0.179	0.179	0.000	0.000	0.000
7	A	7	LEU	0	0.012	0.009	8.614	0.140	0.140	0.000	0.000	0.000
8	A	8	LYS	1	0.884	0.935	9.669	0.215	0.215	0.000	0.000	0.000
9	A	9	ARG	1	0.984	0.994	10.986	0.481	0.481	0.000	0.000	0.000
10	A	10	VAL	0	-0.007	-0.012	12.812	0.056	0.056	0.000	0.000	0.000
11	A	11	ILE	0	0.014	0.011	13.662	0.033	0.033	0.000	0.000	0.000
12	A	12	GLU	-1	-0.855	-0.920	15.106	-0.140	-0.140	0.000	0.000	0.000
13	A	13	THR	0	-0.084	-0.038	16.690	0.010	0.010	0.000	0.000	0.000
14	A	14	LEU	0	0.011	-0.016	18.667	0.016	0.016	0.000	0.000	0.000
15	A	15	ARG	1	0.904	0.959	17.726	0.082	0.082	0.000	0.000	0.000
16	A	16	ARG	1	0.796	0.906	21.948	0.132	0.132	0.000	0.000	0.000
17	A	17	LEU	0	-0.036	0.002	24.206	0.003	0.003	0.000	0.000	0.000
18	A	18	GLY	0	0.084	0.044	25.716	0.002	0.002	0.000	0.000	0.000
19	A	19	ILE	0	0.014	-0.012	28.370	-0.002	-0.002	0.000	0.000	0.000
20	A	20	GLU	-1	-0.941	-0.970	29.508	-0.035	-0.035	0.000	0.000	0.000
21	A	21	GLU	-1	-0.844	-0.932	29.874	-0.067	-0.067	0.000	0.000	0.000
22	A	22	VAL	0	-0.015	-0.007	27.042	-0.002	-0.002	0.000	0.000	0.000
23	A	23	LEU	0	0.006	0.008	30.294	0.002	0.002	0.000	0.000	0.000
24	A	24	LYS	1	0.928	0.959	33.545	0.041	0.041	0.000	0.000	0.000
25	A	25	LEU	0	-0.017	-0.002	29.562	0.001	0.001	0.000	0.000	0.000
26	A	26	GLU	-1	-0.779	-0.866	31.159	-0.043	-0.043	0.000	0.000	0.000
27	A	27	ARG	1	0.844	0.927	34.292	0.034	0.034	0.000	0.000	0.000
28	A	28	ARG	1	0.918	0.961	35.161	0.046	0.046	0.000	0.000	0.000
29	A	29	ASP	-1	-0.757	-0.848	33.462	-0.051	-0.051	0.000	0.000	0.000
30	A	30	PRO	0	0.014	-0.011	34.906	0.004	0.004	0.000	0.000	0.000
31	A	31	GLN	0	-0.037	-0.029	32.329	0.004	0.004	0.000	0.000	0.000
32	A	32	TYR	0	0.033	0.023	36.992	0.003	0.003	0.000	0.000	0.000
33	A	33	ARG	1	0.891	0.943	38.121	0.046	0.046	0.000	0.000	0.000
34	A	34	ALA	0	-0.017	0.006	40.988	0.002	0.002	0.000	0.000	0.000
35	A	35	VAL	0	0.041	0.011	39.496	0.002	0.002	0.000	0.000	0.000
36	A	155	CYS	0	-0.149	-0.063	41.182	0.002	0.002	0.000	0.000	0.000
37	A	37	ASN	0	-0.013	-0.008	44.328	0.002	0.002	0.000	0.000	0.000
38	A	38	VAL	0	0.003	0.014	45.893	0.001	0.001	0.000	0.000	0.000
39	A	39	VAL	0	-0.003	-0.010	44.765	0.001	0.001	0.000	0.000	0.000
40	A	40	LYS	1	0.908	0.948	47.098	0.025	0.025	0.000	0.000	0.000
41	A	41	ARG	1	0.848	0.948	50.107	0.016	0.016	0.000	0.000	0.000
42	A	42	HIS	0	-0.022	-0.029	50.633	0.001	0.001	0.000	0.000	0.000
43	A	43	GLY	0	0.051	0.043	51.324	0.001	0.001	0.000	0.000	0.000
44	A	44	GLU	-1	-0.766	-0.828	46.611	-0.013	-0.013	0.000	0.000	0.000
45	A	45	THR	0	-0.009	-0.012	47.598	0.000	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.078	0.042	48.617	0.000	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.054	0.027	47.745	-0.001	-0.001	0.000	0.000	0.000
48	A	48	SER	0	-0.040	-0.034	43.849	-0.001	-0.001	0.000	0.000	0.000
49	A	49	ARG	1	0.930	0.964	43.776	0.008	0.008	0.000	0.000	0.000
50	A	50	LEU	0	0.015	0.020	45.017	0.000	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.006	-0.007	41.297	-0.001	-0.001	0.000	0.000	0.000
52	A	52	MET	0	-0.012	-0.001	40.303	-0.001	-0.001	0.000	0.000	0.000
53	A	53	LEU	0	0.008	0.007	40.374	0.000	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.067	0.031	40.254	0.001	0.001	0.000	0.000	0.000
55	A	55	ALA	0	0.005	0.019	36.402	-0.002	-0.002	0.000	0.000	0.000
56	A	56	LEU	0	-0.018	0.003	36.484	-0.001	-0.001	0.000	0.000	0.000
57	A	57	ILE	0	-0.039	-0.018	37.751	0.001	0.001	0.000	0.000	0.000
58	A	58	SER	0	-0.005	-0.013	35.307	-0.002	-0.002	0.000	0.000	0.000
59	A	59	TYR	0	-0.051	-0.031	33.529	-0.002	-0.002	0.000	0.000	0.000
60	A	60	ARG	1	0.957	0.967	33.294	0.022	0.022	0.000	0.000	0.000
61	A	61	LEU	0	0.091	0.060	34.300	0.001	0.001	0.000	0.000	0.000
62	A	62	THR	0	-0.040	-0.020	34.353	-0.001	-0.001	0.000	0.000	0.000
63	A	63	GLY	0	0.025	0.005	32.486	-0.001	-0.001	0.000	0.000	0.000
64	A	64	LYS	1	0.963	1.008	33.482	0.043	0.043	0.000	0.000	0.000
65	A	65	GLY	0	0.008	0.003	34.278	0.003	0.003	0.000	0.000	0.000
66	A	66	GLU	-1	-0.840	-0.931	32.283	-0.057	-0.057	0.000	0.000	0.000
67	A	67	GLU	-1	-0.855	-0.936	36.432	-0.045	-0.045	0.000	0.000	0.000
68	A	68	HIS	0	-0.048	-0.023	37.465	0.003	0.003	0.000	0.000	0.000
69	A	69	TRP	0	0.003	0.000	35.921	0.003	0.003	0.000	0.000	0.000
70	A	70	GLU	-1	-0.868	-0.916	40.033	-0.036	-0.036	0.000	0.000	0.000
71	A	71	TYR	0	-0.016	-0.021	42.330	0.002	0.002	0.000	0.000	0.000
72	A	72	PHE	0	0.021	0.011	42.652	0.002	0.002	0.000	0.000	0.000
73	A	73	GLY	0	0.021	0.010	44.042	0.001	0.001	0.000	0.000	0.000
74	A	74	LYS	1	0.824	0.895	45.620	0.033	0.033	0.000	0.000	0.000
75	A	75	TYR	0	0.017	0.013	47.876	0.001	0.001	0.000	0.000	0.000
76	A	76	PHE	0	0.041	0.000	47.036	0.001	0.001	0.000	0.000	0.000
77	A	77	SER	0	-0.031	-0.017	48.405	0.001	0.001	0.000	0.000	0.000
78	A	78	GLN	0	-0.084	-0.036	50.978	0.000	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.015	0.003	53.594	0.001	0.001	0.000	0.000	0.000
80	A	80	GLU	-1	-0.889	-0.942	54.726	-0.012	-0.012	0.000	0.000	0.000
81	A	81	VAL	0	-0.051	-0.025	52.180	0.000	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.010	0.012	55.533	0.000	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.886	-0.940	55.528	-0.007	-0.007	0.000	0.000	0.000
84	A	84	LEU	0	0.043	0.017	48.863	0.000	0.000	0.000	0.000	0.000
85	A	113	CYS	0	-0.023	0.015	45.174	-0.002	-0.002	0.000	0.000	0.000
86	A	86	ARG	1	0.956	0.964	51.418	0.006	0.006	0.000	0.000	0.000
87	A	87	ASP	-1	-0.811	-0.904	53.082	-0.012	-0.012	0.000	0.000	0.000
88	A	88	PHE	0	-0.028	-0.027	43.624	-0.001	-0.001	0.000	0.000	0.000
89	A	89	LEU	0	-0.001	-0.022	48.243	-0.001	-0.001	0.000	0.000	0.000
90	A	90	LYS	1	1.017	1.021	50.040	0.012	0.012	0.000	0.000	0.000
91	A	91	TYR	0	-0.038	-0.017	43.174	-0.001	-0.001	0.000	0.000	0.000
92	A	92	ILE	0	-0.058	-0.043	44.919	-0.001	-0.001	0.000	0.000	0.000
93	A	93	GLU	-1	-0.917	-0.945	46.901	-0.012	-0.012	0.000	0.000	0.000
94	A	94	THR	0	-0.048	-0.021	49.559	0.000	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.010	0.017	43.873	-0.002	-0.002	0.000	0.000	0.000
96	A	96	PRO	0	-0.037	-0.032	44.871	0.000	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.015	-0.011	40.366	-0.001	-0.001	0.000	0.000	0.000
98	A	98	LEU	0	-0.020	0.000	40.437	-0.001	-0.001	0.000	0.000	0.000
99	A	99	LYS	1	1.000	1.009	42.379	0.025	0.025	0.000	0.000	0.000
100	A	100	ILE	0	-0.019	-0.002	38.006	0.002	0.002	0.000	0.000	0.000
101	A	101	GLY	0	0.005	-0.011	40.842	0.000	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.056	0.034	41.903	0.001	0.001	0.000	0.000	0.000
103	A	103	GLU	-1	-0.822	-0.925	44.616	-0.009	-0.009	0.000	0.000	0.000
104	A	104	ALA	0	-0.040	-0.023	41.536	0.001	0.001	0.000	0.000	0.000
105	A	105	ARG	1	0.759	0.900	37.905	0.023	0.023	0.000	0.000	0.000
106	A	106	LYS	1	0.930	0.958	42.727	0.011	0.011	0.000	0.000	0.000
107	A	107	LYS	1	0.977	0.998	44.276	0.003	0.003	0.000	0.000	0.000
108	A	108	ARG	1	0.854	0.929	35.630	0.011	0.011	0.000	0.000	0.000
109	A	109	ALA	0	0.042	0.009	42.951	0.001	0.001	0.000	0.000	0.000
110	A	110	LEU	0	0.047	-0.012	44.778	0.001	0.001	0.000	0.000	0.000
111	A	111	LYS	1	0.863	0.956	41.851	0.001	0.001	0.000	0.000	0.000
112	A	112	ALA	0	0.008	-0.002	43.040	0.001	0.001	0.000	0.000	0.000
113	A	114	ASP	-1	-0.890	-0.933	48.338	-0.005	-0.005	0.000	0.000	0.000
114	A	115	TYR	0	-0.071	-0.041	42.174	0.000	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.006	-0.009	46.732	-0.001	-0.001	0.000	0.000	0.000
116	A	117	PRO	0	-0.001	0.001	42.262	0.001	0.001	0.000	0.000	0.000
117	A	118	ASN	0	0.065	0.041	42.907	-0.002	-0.002	0.000	0.000	0.000
118	A	119	LEU	0	0.001	-0.021	41.378	0.000	0.000	0.000	0.000	0.000
119	A	120	GLU	-1	-0.817	-0.881	40.899	-0.010	-0.010	0.000	0.000	0.000
120	A	121	ASP	-1	-0.849	-0.916	39.553	0.003	0.003	0.000	0.000	0.000
121	A	122	LEU	0	0.007	-0.006	36.067	0.000	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.045	0.029	35.182	0.000	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.044	-0.015	36.119	0.002	0.002	0.000	0.000	0.000
124	A	125	THR	0	0.018	0.006	38.921	0.000	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.032	-0.002	31.638	0.000	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.979	0.993	36.204	-0.009	-0.009	0.000	0.000	0.000
127	A	128	GLN	0	0.037	0.037	37.425	0.000	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.052	0.016	37.735	0.000	0.000	0.000	0.000	0.000
129	A	130	SER	0	-0.104	-0.055	35.278	0.000	0.000	0.000	0.000	0.000
130	A	131	HIS	0	-0.007	-0.019	37.014	0.002	0.002	0.000	0.000	0.000
131	A	132	ILE	0	-0.034	0.000	40.248	0.000	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.061	-0.035	36.994	-0.001	-0.001	0.000	0.000	0.000
133	A	134	GLY	0	-0.029	-0.001	38.201	0.000	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.064	-0.039	33.009	0.000	0.000	0.000	0.000	0.000
135	A	136	ARG	1	1.012	1.004	26.236	-0.025	-0.025	0.000	0.000	0.000
136	A	137	ARG	1	0.908	0.934	27.940	-0.016	-0.016	0.000	0.000	0.000
137	A	138	GLU	-1	-0.802	-0.909	25.979	0.015	0.015	0.000	0.000	0.000
138	A	139	GLN	0	0.023	0.024	27.190	-0.006	-0.006	0.000	0.000	0.000
139	A	140	LYS	1	0.974	1.001	27.343	0.036	0.036	0.000	0.000	0.000
140	A	141	THR	0	-0.057	-0.050	28.835	-0.002	-0.002	0.000	0.000	0.000
141	A	142	LEU	0	0.037	0.041	32.185	-0.001	-0.001	0.000	0.000	0.000
142	A	143	VAL	0	0.066	0.029	27.521	-0.001	-0.001	0.000	0.000	0.000
143	A	144	PHE	0	-0.035	-0.018	30.798	-0.002	-0.002	0.000	0.000	0.000
144	A	145	THR	0	0.006	-0.017	31.941	-0.001	-0.001	0.000	0.000	0.000
145	A	146	ILE	0	-0.002	0.006	32.928	0.000	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.877	0.944	29.625	0.050	0.050	0.000	0.000	0.000
147	A	148	ILE	0	-0.051	-0.018	33.557	-0.001	-0.001	0.000	0.000	0.000
148	A	149	LEU	0	0.026	0.010	36.728	0.000	0.000	0.000	0.000	0.000
149	A	150	ASN	0	0.045	0.028	34.740	0.004	0.004	0.000	0.000	0.000
150	A	151	TYR	0	-0.089	-0.058	33.349	0.000	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.022	0.009	38.421	0.000	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.087	-0.070	40.347	0.000	0.000	0.000	0.000	0.000
153	A	154	MET	0	-0.021	0.000	35.730	0.000	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.057	-0.055	43.565	0.000	0.000	0.000	0.000	0.000
155	A	157	ARG	1	0.824	0.883	44.483	0.012	0.012	0.000	0.000	0.000
156	A	158	GLY	0	-0.008	0.018	44.737	0.000	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.001	0.006	41.073	0.000	0.000	0.000	0.000	0.000
158	A	160	ASN	0	-0.010	-0.025	36.985	-0.003	-0.003	0.000	0.000	0.000
159	A	161	ARG	1	0.893	0.909	36.235	0.016	0.016	0.000	0.000	0.000
160	A	162	VAL	0	-0.027	0.001	30.798	-0.002	-0.002	0.000	0.000	0.000
161	A	163	LEU	0	-0.026	-0.022	30.735	0.004	0.004	0.000	0.000	0.000
162	A	164	PRO	0	0.049	0.014	30.534	-0.001	-0.001	0.000	0.000	0.000
163	A	165	PHE	0	0.002	-0.017	24.364	-0.002	-0.002	0.000	0.000	0.000
164	A	166	ASP	-1	-0.899	-0.926	25.648	0.007	0.007	0.000	0.000	0.000
165	A	167	ILE	0	-0.020	0.000	27.585	0.004	0.004	0.000	0.000	0.000
166	A	168	PRO	0	0.044	0.025	23.893	-0.005	-0.005	0.000	0.000	0.000
167	A	169	ILE	0	0.023	0.011	21.154	-0.002	-0.002	0.000	0.000	0.000
168	A	170	PRO	0	-0.019	-0.018	24.452	0.006	0.006	0.000	0.000	0.000
169	A	171	VAL	0	0.002	0.013	21.093	-0.008	-0.008	0.000	0.000	0.000
170	A	172	ASP	-1	-0.828	-0.925	23.881	-0.057	-0.057	0.000	0.000	0.000
171	A	173	TYR	0	-0.013	-0.035	22.490	-0.009	-0.009	0.000	0.000	0.000
172	A	174	ARG	1	0.941	0.979	22.360	0.067	0.067	0.000	0.000	0.000
173	A	175	VAL	0	0.056	0.039	20.743	-0.016	-0.016	0.000	0.000	0.000
174	A	176	ALA	0	0.003	0.012	18.772	-0.016	-0.016	0.000	0.000	0.000
175	A	177	ARG	1	0.948	0.963	17.629	0.113	0.113	0.000	0.000	0.000
176	A	178	LEU	0	0.007	0.010	17.869	-0.029	-0.029	0.000	0.000	0.000
177	A	179	THR	0	0.024	0.001	14.131	-0.028	-0.028	0.000	0.000	0.000
178	A	180	TRP	0	0.040	0.012	13.347	-0.065	-0.065	0.000	0.000	0.000
179	A	251	CYS	0	-0.169	-0.050	13.246	-0.051	-0.051	0.000	0.000	0.000
180	A	182	ALA	0	0.023	0.018	13.950	-0.040	-0.040	0.000	0.000	0.000
181	A	183	GLY	0	-0.007	-0.014	10.046	-0.081	-0.081	0.000	0.000	0.000
182	A	184	LEU	0	-0.038	-0.013	8.703	-0.138	-0.138	0.000	0.000	0.000
183	A	185	ILE	0	-0.044	-0.007	9.969	0.096	0.096	0.000	0.000	0.000
184	A	186	ASP	-1	-0.911	-0.957	7.219	-0.482	-0.482	0.000	0.000	0.000
185	A	187	PHE	0	0.013	0.033	9.323	0.037	0.037	0.000	0.000	0.000
186	A	188	PRO	0	0.048	0.013	12.829	-0.035	-0.035	0.000	0.000	0.000
187	A	189	PRO	0	0.046	0.014	15.829	0.024	0.024	0.000	0.000	0.000
188	A	190	GLU	-1	-0.808	-0.906	18.388	-0.073	-0.073	0.000	0.000	0.000
189	A	191	GLU	-1	-0.907	-0.954	15.969	0.042	0.042	0.000	0.000	0.000
190	A	192	ALA	0	-0.005	-0.015	16.330	0.015	0.015	0.000	0.000	0.000
191	A	193	LEU	0	-0.034	-0.017	17.895	0.008	0.008	0.000	0.000	0.000
192	A	194	ARG	1	0.930	0.970	20.328	0.012	0.012	0.000	0.000	0.000
193	A	195	ARG	1	0.855	0.938	13.447	-0.073	-0.073	0.000	0.000	0.000
194	A	196	TYR	0	0.041	0.019	18.927	0.002	0.002	0.000	0.000	0.000
195	A	197	GLU	-1	-0.880	-0.945	20.484	0.033	0.033	0.000	0.000	0.000
196	A	198	ALA	0	-0.038	-0.016	15.252	0.006	0.006	0.000	0.000	0.000
197	A	199	VAL	0	-0.010	-0.016	16.053	-0.006	-0.006	0.000	0.000	0.000
198	A	200	GLN	0	-0.046	-0.036	17.395	-0.004	-0.004	0.000	0.000	0.000
199	A	201	LYS	1	1.009	1.017	14.465	-0.167	-0.167	0.000	0.000	0.000
200	A	202	ILE	0	-0.031	-0.011	12.511	0.006	0.006	0.000	0.000	0.000
201	A	203	TRP	0	0.022	-0.021	15.161	-0.015	-0.015	0.000	0.000	0.000
202	A	204	ASP	-1	-0.880	-0.939	18.141	0.002	0.002	0.000	0.000	0.000
203	A	205	ALA	0	-0.075	-0.038	14.930	0.005	0.005	0.000	0.000	0.000
204	A	206	VAL	0	0.021	0.009	15.413	-0.008	-0.008	0.000	0.000	0.000
205	A	207	ALA	0	-0.009	0.011	17.464	-0.001	-0.001	0.000	0.000	0.000
206	A	208	ARG	1	0.927	0.956	17.560	-0.032	-0.032	0.000	0.000	0.000
207	A	209	GLU	-1	-0.916	-0.948	16.337	0.001	0.001	0.000	0.000	0.000
208	A	210	THR	0	-0.069	-0.059	19.100	-0.006	-0.006	0.000	0.000	0.000
209	A	211	GLY	0	0.035	0.030	21.565	0.000	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.046	-0.017	23.079	0.003	0.003	0.000	0.000	0.000
211	A	213	PRO	0	-0.011	-0.002	23.775	-0.003	-0.003	0.000	0.000	0.000
212	A	214	PRO	0	0.091	0.040	22.771	-0.009	-0.009	0.000	0.000	0.000
213	A	215	LEU	0	-0.021	-0.015	24.410	-0.008	-0.008	0.000	0.000	0.000
214	A	216	HIS	0	0.006	-0.007	27.155	0.002	0.002	0.000	0.000	0.000
215	A	217	LEU	0	0.011	0.009	20.492	-0.008	-0.008	0.000	0.000	0.000
216	A	218	ASP	-1	-0.872	-0.930	24.204	-0.068	-0.068	0.000	0.000	0.000
217	A	219	THR	0	-0.055	-0.044	25.785	-0.004	-0.004	0.000	0.000	0.000
218	A	220	LEU	0	0.009	0.007	23.606	-0.004	-0.004	0.000	0.000	0.000
219	A	221	LEU	0	-0.011	-0.002	20.108	-0.010	-0.010	0.000	0.000	0.000
220	A	222	TRP	0	-0.074	-0.031	23.904	-0.006	-0.006	0.000	0.000	0.000
221	A	223	LEU	0	0.028	0.008	27.407	-0.002	-0.002	0.000	0.000	0.000
222	A	224	ALA	0	0.005	0.006	22.556	-0.003	-0.003	0.000	0.000	0.000
223	A	225	GLY	0	0.005	-0.006	24.234	-0.008	-0.008	0.000	0.000	0.000
224	A	226	ARG	1	0.844	0.932	25.106	0.072	0.072	0.000	0.000	0.000
225	A	227	ALA	0	0.019	0.015	25.960	0.001	0.001	0.000	0.000	0.000
226	A	228	VAL	0	-0.026	-0.010	20.930	0.000	0.000	0.000	0.000	0.000
227	A	229	LEU	0	-0.077	-0.048	21.887	-0.002	-0.002	0.000	0.000	0.000
228	A	230	TYR	0	-0.062	-0.044	25.377	0.004	0.004	0.000	0.000	0.000
229	A	231	GLY	0	0.016	0.033	28.268	0.006	0.006	0.000	0.000	0.000
230	A	232	GLU	-1	-0.878	-0.931	29.858	-0.064	-0.064	0.000	0.000	0.000
231	A	233	ASN	0	-0.010	-0.028	29.527	-0.002	-0.002	0.000	0.000	0.000
232	A	234	LEU	0	0.015	-0.002	31.081	0.004	0.004	0.000	0.000	0.000
233	A	235	HIS	0	-0.032	-0.008	31.008	0.003	0.003	0.000	0.000	0.000
234	A	236	GLY	0	-0.007	0.007	31.018	0.004	0.004	0.000	0.000	0.000
235	A	237	VAL	0	-0.006	-0.007	25.117	0.001	0.001	0.000	0.000	0.000
236	A	238	PRO	0	0.060	0.039	24.876	-0.001	-0.001	0.000	0.000	0.000
237	A	239	LYS	1	1.010	0.986	24.917	0.115	0.115	0.000	0.000	0.000
238	A	240	GLU	-1	-0.829	-0.927	21.033	-0.149	-0.149	0.000	0.000	0.000
239	A	241	VAL	0	0.032	0.014	20.150	-0.024	-0.024	0.000	0.000	0.000
240	A	242	ILE	0	0.015	0.012	20.528	-0.016	-0.016	0.000	0.000	0.000
241	A	243	ALA	0	-0.028	-0.024	19.361	-0.015	-0.015	0.000	0.000	0.000
242	A	244	LEU	0	-0.055	-0.010	15.403	-0.041	-0.041	0.000	0.000	0.000
243	A	245	PHE	0	-0.042	-0.024	15.551	-0.049	-0.049	0.000	0.000	0.000
244	A	246	GLN	0	-0.003	-0.015	17.563	0.031	0.031	0.000	0.000	0.000
245	A	247	TRP	0	-0.017	0.014	7.688	0.046	0.046	0.000	0.000	0.000
246	A	248	ARG	1	0.848	0.911	8.863	0.500	0.500	0.000	0.000	0.000
247	A	249	GLY	0	0.024	-0.008	14.673	0.047	0.047	0.000	0.000	0.000
248	A	250	GLY	0	0.041	0.031	17.507	0.018	0.018	0.000	0.000	0.000
249	A	252	ARG	1	0.941	0.961	18.105	0.246	0.246	0.000	0.000	0.000
250	A	253	PRO	0	0.028	0.032	23.308	0.007	0.007	0.000	0.000	0.000
251	A	254	PRO	0	-0.025	-0.016	26.961	-0.003	-0.003	0.000	0.000	0.000
252	A	255	NME	0	0.004	0.017	29.391	0.004	0.004	0.000	0.000	0.000

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