FMO DATABASE

FMODB ID: GNQV1

Calculation Name: 4TW1-A-Xray322

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TW1

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	285
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3656371.393327
FMO2-HF: Nuclear repulsion	3542794.099549
FMO2-HF: Total energy	-113577.293778
FMO2-MP2: Total energy	-113912.286151

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:15:ACE )

Summations of interaction energy for fragment #1(A:15: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.
0.827	2.077	-0.005	-0.571	-0.673	-0.002

Interaction energy analysis for fragmet #1(A:15:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / 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	17	ASP	-1	-0.937	-0.955	3.844	-0.100	1.150	-0.005	-0.571	-0.673	-0.002
4	A	18	THR	0	0.018	0.039	6.706	0.187	0.187	0.000	0.000	0.000	0.000
5	A	19	LYS	1	0.923	0.973	9.176	0.356	0.356	0.000	0.000	0.000	0.000
6	A	20	MET	0	0.002	-0.008	11.986	0.079	0.079	0.000	0.000	0.000	0.000
7	A	21	TYR	0	-0.070	-0.042	14.406	0.031	0.031	0.000	0.000	0.000	0.000
8	A	22	THR	0	0.060	0.043	17.997	-0.004	-0.004	0.000	0.000	0.000	0.000
9	A	23	ARG	1	0.859	0.925	20.238	0.206	0.206	0.000	0.000	0.000	0.000
10	A	24	THR	0	0.036	0.025	23.995	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	25	ALA	0	-0.024	-0.001	27.297	0.006	0.006	0.000	0.000	0.000	0.000
12	A	26	THR	0	0.003	-0.001	30.939	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	27	THR	0	-0.015	-0.022	34.114	0.004	0.004	0.000	0.000	0.000	0.000
14	A	28	SER	0	0.028	0.029	37.722	0.000	0.000	0.000	0.000	0.000	0.000
15	A	29	ASP	-1	-0.808	-0.893	40.655	-0.046	-0.046	0.000	0.000	0.000	0.000
16	A	30	SER	0	0.004	-0.023	44.276	0.000	0.000	0.000	0.000	0.000	0.000
17	A	31	GLN	0	-0.005	0.015	46.521	0.002	0.002	0.000	0.000	0.000	0.000
18	A	32	LYS	1	0.883	0.962	46.367	0.049	0.049	0.000	0.000	0.000	0.000
19	A	33	ASN	0	-0.006	0.008	45.308	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	34	ILE	0	-0.018	-0.012	41.072	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	35	THR	0	-0.009	-0.009	37.439	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	36	GLN	0	0.069	0.076	35.298	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	37	SER	0	-0.007	-0.018	31.641	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	38	LEU	0	0.014	0.018	29.530	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	39	GLN	0	-0.040	-0.025	22.124	-0.022	-0.022	0.000	0.000	0.000	0.000
26	A	40	PHE	0	0.028	0.008	24.096	0.000	0.000	0.000	0.000	0.000	0.000
27	A	41	ASN	0	-0.004	-0.012	18.555	0.016	0.016	0.000	0.000	0.000	0.000
28	A	42	PHE	0	-0.036	-0.015	19.122	0.011	0.011	0.000	0.000	0.000	0.000
29	A	43	LEU	0	0.055	0.018	12.714	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	44	THR	0	0.015	0.003	13.087	0.061	0.061	0.000	0.000	0.000	0.000
31	A	45	GLU	-1	-0.873	-0.959	11.177	-0.502	-0.502	0.000	0.000	0.000	0.000
32	A	46	PRO	0	-0.006	-0.005	8.118	0.083	0.083	0.000	0.000	0.000	0.000
33	A	47	ASN	0	-0.028	-0.012	11.365	0.045	0.045	0.000	0.000	0.000	0.000
34	A	48	TYR	0	0.005	0.010	13.402	0.055	0.055	0.000	0.000	0.000	0.000
35	A	49	ASP	-1	-0.852	-0.925	16.414	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	50	LYS	1	0.898	0.946	19.021	0.128	0.128	0.000	0.000	0.000	0.000
37	A	51	GLU	-1	-0.882	-0.949	18.153	-0.259	-0.259	0.000	0.000	0.000	0.000
38	A	52	THR	0	0.000	-0.007	17.548	0.038	0.038	0.000	0.000	0.000	0.000
39	A	53	VAL	0	-0.016	-0.012	19.658	-0.016	-0.016	0.000	0.000	0.000	0.000
40	A	54	PHE	0	-0.001	0.010	17.607	0.015	0.015	0.000	0.000	0.000	0.000
41	A	55	ILE	0	0.029	0.012	22.837	0.000	0.000	0.000	0.000	0.000	0.000
42	A	56	LYS	1	0.888	0.942	24.297	0.160	0.160	0.000	0.000	0.000	0.000
43	A	57	ALA	0	0.010	-0.003	27.310	0.003	0.003	0.000	0.000	0.000	0.000
44	A	58	LYS	1	0.963	0.978	26.472	0.135	0.135	0.000	0.000	0.000	0.000
45	A	59	GLY	0	-0.013	0.019	32.158	0.004	0.004	0.000	0.000	0.000	0.000
46	A	60	THR	0	0.022	0.013	35.380	0.000	0.000	0.000	0.000	0.000	0.000
47	A	61	ILE	0	-0.037	-0.016	38.887	0.001	0.001	0.000	0.000	0.000	0.000
48	A	62	GLY	0	0.011	0.007	41.850	0.001	0.001	0.000	0.000	0.000	0.000
49	A	63	SER	0	0.020	-0.033	44.965	0.001	0.001	0.000	0.000	0.000	0.000
50	A	64	GLY	0	-0.030	-0.022	47.259	0.001	0.001	0.000	0.000	0.000	0.000
51	A	65	LEU	0	-0.009	0.004	50.263	0.002	0.002	0.000	0.000	0.000	0.000
52	A	66	ARG	1	0.877	0.946	52.642	0.031	0.031	0.000	0.000	0.000	0.000
53	A	67	ILE	0	0.048	0.028	56.209	0.000	0.000	0.000	0.000	0.000	0.000
54	A	68	LEU	0	-0.087	-0.064	58.379	0.000	0.000	0.000	0.000	0.000	0.000
55	A	69	ASP	-1	-0.800	-0.884	61.367	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	70	PRO	0	-0.032	-0.009	63.102	0.000	0.000	0.000	0.000	0.000	0.000
57	A	71	ASN	0	0.023	-0.020	64.615	0.000	0.000	0.000	0.000	0.000	0.000
58	A	72	GLY	0	0.026	0.027	67.641	0.001	0.001	0.000	0.000	0.000	0.000
59	A	73	TYR	0	-0.006	0.013	69.133	0.000	0.000	0.000	0.000	0.000	0.000
60	A	74	TRP	0	0.061	-0.002	71.439	0.000	0.000	0.000	0.000	0.000	0.000
61	A	75	ASN	0	-0.015	-0.010	68.541	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	76	SER	0	-0.019	-0.003	64.685	0.000	0.000	0.000	0.000	0.000	0.000
63	A	77	THR	0	-0.007	-0.009	60.711	0.000	0.000	0.000	0.000	0.000	0.000
64	A	78	LEU	0	-0.008	0.007	55.973	0.000	0.000	0.000	0.000	0.000	0.000
65	A	79	ARG	1	0.852	0.928	54.345	0.032	0.032	0.000	0.000	0.000	0.000
66	A	80	TRP	0	-0.039	-0.058	50.072	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	81	PRO	0	0.004	0.019	47.253	0.000	0.000	0.000	0.000	0.000	0.000
68	A	82	GLY	0	0.069	0.062	48.687	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	83	SER	0	-0.047	-0.031	45.452	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	84	TYR	0	0.011	0.008	41.766	0.001	0.001	0.000	0.000	0.000	0.000
71	A	85	SER	0	-0.059	-0.039	40.390	0.001	0.001	0.000	0.000	0.000	0.000
72	A	86	VAL	0	0.008	0.013	34.613	0.000	0.000	0.000	0.000	0.000	0.000
73	A	87	SER	0	0.043	0.031	35.605	0.000	0.000	0.000	0.000	0.000	0.000
74	A	88	ILE	0	-0.016	-0.003	30.315	0.000	0.000	0.000	0.000	0.000	0.000
75	A	89	GLN	0	0.046	0.010	33.673	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	90	ASN	0	-0.098	-0.073	30.650	0.003	0.003	0.000	0.000	0.000	0.000
77	A	91	VAL	0	-0.019	-0.021	33.352	0.004	0.004	0.000	0.000	0.000	0.000
78	A	92	ASP	-1	-0.769	-0.855	32.049	-0.088	-0.088	0.000	0.000	0.000	0.000
79	A	93	ASP	-1	-0.927	-0.959	35.581	-0.054	-0.054	0.000	0.000	0.000	0.000
80	A	94	ASN	0	0.010	0.013	32.095	0.000	0.000	0.000	0.000	0.000	0.000
81	A	95	ASN	0	0.043	-0.003	33.146	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	96	ASN	0	-0.073	-0.037	28.491	0.000	0.000	0.000	0.000	0.000	0.000
83	A	97	THR	0	-0.007	0.000	27.302	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	98	ASN	0	-0.005	0.001	27.658	0.014	0.014	0.000	0.000	0.000	0.000
85	A	99	VAL	0	-0.003	0.018	27.192	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	100	THR	0	-0.054	-0.021	23.077	0.007	0.007	0.000	0.000	0.000	0.000
87	A	101	ASP	-1	-0.769	-0.872	24.857	-0.129	-0.129	0.000	0.000	0.000	0.000
88	A	102	PHE	0	-0.020	-0.003	26.712	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	103	ALA	0	-0.012	0.008	26.908	0.003	0.003	0.000	0.000	0.000	0.000
90	A	104	PRO	0	0.015	0.012	28.739	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	105	LYS	1	0.870	0.911	27.378	0.114	0.114	0.000	0.000	0.000	0.000
92	A	106	ASN	0	0.058	0.010	32.631	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	107	GLN	0	-0.064	-0.033	32.655	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	108	ASP	-1	-0.889	-0.939	36.289	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	109	GLU	-1	-0.954	-0.968	38.902	-0.050	-0.050	0.000	0.000	0.000	0.000
96	A	110	SER	0	-0.036	-0.015	39.794	0.003	0.003	0.000	0.000	0.000	0.000
97	A	111	ARG	1	0.950	0.965	41.738	0.033	0.033	0.000	0.000	0.000	0.000
98	A	112	GLU	-1	-0.952	-0.968	42.509	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	113	VAL	0	-0.001	-0.010	45.759	0.001	0.001	0.000	0.000	0.000	0.000
100	A	114	LYS	1	0.944	0.973	49.033	0.024	0.024	0.000	0.000	0.000	0.000
101	A	115	TYR	0	0.016	0.017	51.724	0.000	0.000	0.000	0.000	0.000	0.000
102	A	116	THR	0	-0.059	-0.024	55.204	0.000	0.000	0.000	0.000	0.000	0.000
103	A	117	TYR	0	0.068	0.036	57.995	0.000	0.000	0.000	0.000	0.000	0.000
104	A	118	GLY	0	-0.019	-0.011	61.348	0.000	0.000	0.000	0.000	0.000	0.000
105	A	119	TYR	0	-0.011	-0.024	63.933	0.000	0.000	0.000	0.000	0.000	0.000
106	A	120	LYS	1	0.936	0.951	64.074	0.012	0.012	0.000	0.000	0.000	0.000
107	A	121	THR	0	0.010	0.009	69.834	0.000	0.000	0.000	0.000	0.000	0.000
108	A	122	GLY	0	-0.004	0.012	73.318	0.000	0.000	0.000	0.000	0.000	0.000
109	A	123	GLY	0	-0.029	-0.042	75.406	0.000	0.000	0.000	0.000	0.000	0.000
110	A	124	ASP	-1	-0.848	-0.917	78.700	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	125	NME	0	-0.071	-0.017	82.120	0.000	0.000	0.000	0.000	0.000	0.000
112	A	133	ACE	0	-0.021	-0.024	89.263	0.000	0.000	0.000	0.000	0.000	0.000
113	A	134	GLY	0	0.035	0.015	85.238	0.000	0.000	0.000	0.000	0.000	0.000
114	A	135	ASN	0	-0.046	-0.019	81.871	0.000	0.000	0.000	0.000	0.000	0.000
115	A	136	ILE	0	0.033	0.019	78.577	0.000	0.000	0.000	0.000	0.000	0.000
116	A	137	THR	0	-0.016	0.002	75.716	0.000	0.000	0.000	0.000	0.000	0.000
117	A	138	LYS	1	0.952	0.980	73.632	0.010	0.010	0.000	0.000	0.000	0.000
118	A	139	GLU	-1	-0.852	-0.929	69.081	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	140	SER	0	-0.076	-0.047	68.180	0.000	0.000	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.050	0.002	64.145	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	142	TYR	0	0.038	-0.001	58.057	0.000	0.000	0.000	0.000	0.000	0.000
122	A	143	SER	0	-0.029	-0.003	58.651	0.000	0.000	0.000	0.000	0.000	0.000
123	A	144	GLU	-1	-0.886	-0.960	55.020	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	145	THR	0	-0.077	-0.026	51.378	0.000	0.000	0.000	0.000	0.000	0.000
125	A	146	ILE	0	0.017	0.013	49.816	0.000	0.000	0.000	0.000	0.000	0.000
126	A	147	SER	0	-0.035	-0.029	47.112	0.001	0.001	0.000	0.000	0.000	0.000
127	A	148	TYR	0	0.017	0.013	44.560	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	149	GLN	0	0.050	0.033	40.231	0.001	0.001	0.000	0.000	0.000	0.000
129	A	150	GLN	0	0.000	-0.019	43.416	0.000	0.000	0.000	0.000	0.000	0.000
130	A	151	PRO	0	-0.044	0.005	41.865	0.000	0.000	0.000	0.000	0.000	0.000
131	A	152	SER	0	0.071	0.024	44.173	0.000	0.000	0.000	0.000	0.000	0.000
132	A	153	TYR	0	-0.061	-0.045	42.666	0.001	0.001	0.000	0.000	0.000	0.000
133	A	154	ARG	1	0.993	1.003	41.225	0.044	0.044	0.000	0.000	0.000	0.000
134	A	155	THR	0	-0.032	-0.019	35.686	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	156	LEU	0	0.001	0.011	38.552	0.000	0.000	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.006	-0.009	34.298	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	158	ASP	-1	-0.931	-0.960	37.750	-0.056	-0.056	0.000	0.000	0.000	0.000
138	A	159	GLN	0	0.010	0.000	38.817	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	160	SER	0	-0.016	0.012	40.631	0.001	0.001	0.000	0.000	0.000	0.000
140	A	161	THR	0	-0.034	-0.033	34.294	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	162	SER	0	-0.039	-0.024	35.403	0.003	0.003	0.000	0.000	0.000	0.000
142	A	163	HIS	0	0.061	0.036	32.801	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	164	LYS	1	0.899	0.943	32.026	0.078	0.078	0.000	0.000	0.000	0.000
144	A	165	GLY	0	-0.006	-0.014	32.953	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	166	VAL	0	0.041	0.024	30.702	0.001	0.001	0.000	0.000	0.000	0.000
146	A	167	GLY	0	0.040	0.022	34.015	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	168	TRP	0	-0.036	-0.021	30.736	0.000	0.000	0.000	0.000	0.000	0.000
148	A	169	LYS	1	0.969	0.978	37.391	0.050	0.050	0.000	0.000	0.000	0.000
149	A	170	VAL	0	-0.038	-0.024	38.705	0.000	0.000	0.000	0.000	0.000	0.000
150	A	171	GLU	-1	-0.921	-0.975	41.349	-0.043	-0.043	0.000	0.000	0.000	0.000
151	A	172	ALA	0	-0.019	-0.009	44.833	0.000	0.000	0.000	0.000	0.000	0.000
152	A	173	HIS	0	-0.046	-0.029	45.520	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	174	LEU	0	-0.006	-0.009	47.552	0.002	0.002	0.000	0.000	0.000	0.000
154	A	175	ILE	0	-0.044	-0.035	49.271	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	176	ASN	0	0.000	0.017	51.877	0.002	0.002	0.000	0.000	0.000	0.000
156	A	177	ASN	0	-0.017	-0.022	54.300	0.000	0.000	0.000	0.000	0.000	0.000
157	A	178	MET	0	-0.033	0.000	57.527	0.001	0.001	0.000	0.000	0.000	0.000
158	A	179	GLY	0	-0.034	-0.011	59.152	0.001	0.001	0.000	0.000	0.000	0.000
159	A	180	HIS	0	-0.006	0.004	58.400	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	181	ASP	-1	-0.825	-0.907	52.681	-0.032	-0.032	0.000	0.000	0.000	0.000
161	A	182	HIS	0	-0.067	-0.042	54.463	0.001	0.001	0.000	0.000	0.000	0.000
162	A	183	THR	0	0.080	0.040	51.571	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	184	ARG	1	0.752	0.855	49.174	0.041	0.041	0.000	0.000	0.000	0.000
164	A	185	GLN	0	0.030	0.046	53.652	0.001	0.001	0.000	0.000	0.000	0.000
165	A	186	LEU	0	0.015	0.008	56.544	0.001	0.001	0.000	0.000	0.000	0.000
166	A	187	THR	0	-0.023	-0.022	59.763	0.000	0.000	0.000	0.000	0.000	0.000
167	A	188	ASN	0	0.000	-0.006	57.081	0.000	0.000	0.000	0.000	0.000	0.000
168	A	189	ASP	-1	-0.903	-0.947	57.056	-0.028	-0.028	0.000	0.000	0.000	0.000
169	A	190	SER	0	-0.051	-0.009	60.201	0.001	0.001	0.000	0.000	0.000	0.000
170	A	191	ASP	-1	-0.830	-0.922	63.560	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	192	ASN	0	-0.127	-0.059	66.579	0.000	0.000	0.000	0.000	0.000	0.000
172	A	193	ARG	1	0.960	0.954	68.263	0.017	0.017	0.000	0.000	0.000	0.000
173	A	194	THR	0	-0.039	-0.013	66.110	0.000	0.000	0.000	0.000	0.000	0.000
174	A	195	LYS	1	0.922	0.999	64.641	0.021	0.021	0.000	0.000	0.000	0.000
175	A	196	SER	0	0.033	0.026	58.859	0.000	0.000	0.000	0.000	0.000	0.000
176	A	197	GLU	-1	-0.794	-0.930	60.526	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	198	ILE	0	0.007	0.010	53.568	0.000	0.000	0.000	0.000	0.000	0.000
178	A	199	PHE	0	0.004	0.000	52.485	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	200	SER	0	-0.016	0.003	58.336	0.000	0.000	0.000	0.000	0.000	0.000
180	A	201	LEU	0	-0.010	0.010	61.365	0.000	0.000	0.000	0.000	0.000	0.000
181	A	202	THR	0	-0.039	-0.032	62.609	0.001	0.001	0.000	0.000	0.000	0.000
182	A	203	ARG	1	0.954	0.971	65.441	0.021	0.021	0.000	0.000	0.000	0.000
183	A	204	ASN	0	-0.014	-0.032	67.925	0.000	0.000	0.000	0.000	0.000	0.000
184	A	205	GLY	0	0.019	0.030	69.549	0.000	0.000	0.000	0.000	0.000	0.000
185	A	206	ASN	0	-0.003	-0.011	70.556	0.000	0.000	0.000	0.000	0.000	0.000
186	A	207	LEU	0	-0.024	0.015	66.769	0.000	0.000	0.000	0.000	0.000	0.000
187	A	208	TRP	0	0.011	0.003	69.511	0.000	0.000	0.000	0.000	0.000	0.000
188	A	209	ALA	0	0.015	0.008	67.541	0.000	0.000	0.000	0.000	0.000	0.000
189	A	210	LYS	1	0.851	0.941	65.356	0.021	0.021	0.000	0.000	0.000	0.000
190	A	211	ASP	-1	-0.911	-0.966	64.251	-0.023	-0.023	0.000	0.000	0.000	0.000
191	A	212	ASN	0	0.038	0.016	64.975	0.000	0.000	0.000	0.000	0.000	0.000
192	A	213	PHE	0	0.033	0.014	59.324	0.000	0.000	0.000	0.000	0.000	0.000
193	A	214	THR	0	0.003	-0.006	56.759	0.000	0.000	0.000	0.000	0.000	0.000
194	A	215	PRO	0	0.007	0.020	56.985	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	216	LYS	1	1.023	0.981	50.466	0.036	0.036	0.000	0.000	0.000	0.000
196	A	217	ASP	-1	-0.943	-0.969	52.042	-0.031	-0.031	0.000	0.000	0.000	0.000
197	A	218	LYS	1	0.886	0.934	52.639	0.029	0.029	0.000	0.000	0.000	0.000
198	A	219	MET	0	-0.017	0.023	51.035	0.000	0.000	0.000	0.000	0.000	0.000
199	A	220	PRO	0	0.047	0.016	47.144	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	221	VAL	0	0.061	0.043	42.780	0.000	0.000	0.000	0.000	0.000	0.000
201	A	222	THR	0	0.002	-0.014	42.128	0.000	0.000	0.000	0.000	0.000	0.000
202	A	223	VAL	0	-0.036	-0.005	44.796	0.000	0.000	0.000	0.000	0.000	0.000
203	A	224	SER	0	0.009	-0.010	48.491	0.000	0.000	0.000	0.000	0.000	0.000
204	A	225	GLU	-1	-0.929	-0.936	44.645	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	226	GLY	0	-0.015	-0.019	43.779	0.000	0.000	0.000	0.000	0.000	0.000
206	A	227	PHE	0	0.006	0.010	36.860	0.000	0.000	0.000	0.000	0.000	0.000
207	A	228	ASN	0	0.015	-0.003	35.813	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	229	PRO	0	-0.036	0.003	34.240	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	230	GLU	-1	-0.849	-0.936	27.805	-0.130	-0.130	0.000	0.000	0.000	0.000
210	A	231	PHE	0	-0.033	-0.010	30.504	0.002	0.002	0.000	0.000	0.000	0.000
211	A	232	LEU	0	-0.013	-0.010	23.152	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	233	ALA	0	0.028	0.011	27.092	0.009	0.009	0.000	0.000	0.000	0.000
213	A	234	VAL	0	-0.040	-0.024	21.769	-0.013	-0.013	0.000	0.000	0.000	0.000
214	A	235	MET	0	-0.003	-0.007	24.103	0.015	0.015	0.000	0.000	0.000	0.000
215	A	236	SER	0	-0.043	0.015	22.887	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	237	HIS	1	0.873	0.908	22.845	0.149	0.149	0.000	0.000	0.000	0.000
217	A	238	ASP	-1	-0.823	-0.922	22.906	-0.116	-0.116	0.000	0.000	0.000	0.000
218	A	239	LYS	1	0.930	0.958	15.967	0.248	0.248	0.000	0.000	0.000	0.000
219	A	240	LYS	1	0.900	0.977	22.834	0.082	0.082	0.000	0.000	0.000	0.000
220	A	241	ASP	-1	-0.877	-0.941	25.826	-0.089	-0.089	0.000	0.000	0.000	0.000
221	A	242	LYS	1	0.947	0.964	23.472	0.102	0.102	0.000	0.000	0.000	0.000
222	A	243	GLY	0	-0.031	-0.007	27.276	0.004	0.004	0.000	0.000	0.000	0.000
223	A	244	LYS	1	0.871	0.918	29.586	0.074	0.074	0.000	0.000	0.000	0.000
224	A	245	SER	0	-0.009	0.040	29.430	0.000	0.000	0.000	0.000	0.000	0.000
225	A	246	GLN	0	-0.019	-0.003	31.357	0.000	0.000	0.000	0.000	0.000	0.000
226	A	247	PHE	0	-0.003	-0.012	28.149	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	248	VAL	0	0.024	0.009	33.727	0.003	0.003	0.000	0.000	0.000	0.000
228	A	249	VAL	0	-0.004	0.017	33.073	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	250	HIS	0	-0.013	-0.008	36.176	0.006	0.006	0.000	0.000	0.000	0.000
230	A	251	TYR	0	-0.033	-0.046	34.411	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	252	LYS	1	0.955	0.979	40.129	0.052	0.052	0.000	0.000	0.000	0.000
232	A	253	ARG	1	0.867	0.939	43.239	0.045	0.045	0.000	0.000	0.000	0.000
233	A	254	SER	0	-0.074	-0.070	46.010	0.001	0.001	0.000	0.000	0.000	0.000
234	A	255	MET	0	-0.088	-0.028	49.015	0.000	0.000	0.000	0.000	0.000	0.000
235	A	256	ASP	-1	-0.654	-0.821	52.057	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	257	GLU	-1	-0.856	-0.945	54.567	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	258	PHE	0	0.003	0.012	57.714	0.001	0.001	0.000	0.000	0.000	0.000
238	A	259	LYS	1	0.922	0.955	59.418	0.023	0.023	0.000	0.000	0.000	0.000
239	A	260	ILE	0	-0.037	0.004	63.152	0.000	0.000	0.000	0.000	0.000	0.000
240	A	261	ASP	-1	-0.821	-0.932	65.709	-0.021	-0.021	0.000	0.000	0.000	0.000
241	A	262	TRP	0	-0.048	-0.015	69.509	0.000	0.000	0.000	0.000	0.000	0.000
242	A	263	ASN	0	-0.061	-0.034	71.579	0.000	0.000	0.000	0.000	0.000	0.000
243	A	264	ARG	1	0.966	0.975	74.573	0.016	0.016	0.000	0.000	0.000	0.000
244	A	265	HIS	0	0.015	-0.012	77.281	0.000	0.000	0.000	0.000	0.000	0.000
245	A	266	GLY	0	0.024	0.021	79.155	0.000	0.000	0.000	0.000	0.000	0.000
246	A	267	PHE	0	-0.019	-0.015	82.111	0.000	0.000	0.000	0.000	0.000	0.000
247	A	268	TRP	0	0.003	0.018	75.187	0.000	0.000	0.000	0.000	0.000	0.000
248	A	269	GLY	0	0.017	0.002	76.278	0.000	0.000	0.000	0.000	0.000	0.000
249	A	270	TYR	0	-0.087	-0.058	70.836	0.000	0.000	0.000	0.000	0.000	0.000
250	A	271	TRP	0	-0.007	-0.002	67.630	0.000	0.000	0.000	0.000	0.000	0.000
251	A	272	SER	0	-0.076	-0.021	67.396	0.000	0.000	0.000	0.000	0.000	0.000
252	A	273	GLY	0	0.044	0.018	63.451	0.000	0.000	0.000	0.000	0.000	0.000
253	A	274	GLU	-1	-0.876	-0.956	62.566	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	275	ASN	0	-0.069	-0.029	54.762	0.000	0.000	0.000	0.000	0.000	0.000
255	A	276	HIS	0	-0.027	-0.018	58.666	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	277	VAL	0	0.059	0.027	53.078	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	278	ASP	-1	-0.861	-0.896	51.052	-0.039	-0.039	0.000	0.000	0.000	0.000
258	A	279	LYS	1	0.949	0.987	53.482	0.029	0.029	0.000	0.000	0.000	0.000
259	A	280	LYS	1	0.868	0.936	52.415	0.038	0.038	0.000	0.000	0.000	0.000
260	A	281	GLU	-1	-0.839	-0.935	47.635	-0.048	-0.048	0.000	0.000	0.000	0.000
261	A	282	GLU	-1	-0.960	-0.970	48.245	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	283	LYS	1	0.950	0.980	43.735	0.050	0.050	0.000	0.000	0.000	0.000
263	A	284	LEU	0	-0.060	-0.027	40.524	0.002	0.002	0.000	0.000	0.000	0.000
264	A	285	SER	0	0.018	0.004	40.535	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	286	ALA	0	0.017	0.018	37.510	0.003	0.003	0.000	0.000	0.000	0.000
266	A	287	LEU	0	0.006	0.004	36.924	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	288	TYR	0	-0.045	-0.086	32.206	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	289	GLU	-1	-0.892	-0.962	32.320	-0.076	-0.076	0.000	0.000	0.000	0.000
269	A	290	VAL	0	-0.005	-0.005	25.990	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	291	ASP	-1	-0.822	-0.902	27.852	-0.097	-0.097	0.000	0.000	0.000	0.000
271	A	292	TRP	0	0.009	-0.033	22.898	-0.017	-0.017	0.000	0.000	0.000	0.000
272	A	293	LYS	1	0.892	0.960	23.807	0.074	0.074	0.000	0.000	0.000	0.000
273	A	294	THR	0	-0.042	-0.029	23.670	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	295	HIS	1	0.865	0.924	20.157	0.192	0.192	0.000	0.000	0.000	0.000
275	A	296	ASN	0	-0.047	-0.012	23.952	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	297	VAL	0	0.049	0.033	25.785	0.002	0.002	0.000	0.000	0.000	0.000
277	A	298	LYS	1	0.939	0.985	28.346	0.082	0.082	0.000	0.000	0.000	0.000
278	A	299	PHE	0	0.035	0.016	31.991	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	300	VAL	0	-0.023	-0.015	34.968	0.002	0.002	0.000	0.000	0.000	0.000
280	A	301	LYS	1	0.964	0.987	37.760	0.056	0.056	0.000	0.000	0.000	0.000
281	A	302	VAL	0	0.018	0.016	40.338	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	303	LEU	0	-0.042	-0.030	40.876	0.002	0.002	0.000	0.000	0.000	0.000
283	A	304	ASN	0	-0.064	-0.030	44.180	0.000	0.000	0.000	0.000	0.000	0.000
284	A	305	ASP	-1	-0.909	-0.969	46.805	-0.047	-0.047	0.000	0.000	0.000	0.000
285	A	306	NME	0	0.011	0.030	48.946	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ACE )