FMO DATABASE

FMODB ID: JM819

Calculation Name: 2PSB-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PSB

Chain ID: A

ChEMBL ID:

UniProt ID: O34968

Base Structure: X-ray

Registration Date: 2021-09-06

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	298
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4421923.244397
FMO2-HF: Nuclear repulsion	4307432.568278
FMO2-HF: Total energy	-114490.676119
FMO2-MP2: Total energy	-114832.271506

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:12:ACE )

Summations of interaction energy for fragment #1(A:12: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.
0.412	1.487	0.041	-0.51	-0.606	0

Interaction energy analysis for fragmet #1(A:12:ACE )

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 : 0.007

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].
3	A	14	LEU	0	-0.009	0.013	3.853	0.800	1.636	-0.005	-0.385	-0.446
4	A	15	LYS	1	0.933	0.966	6.006	0.166	0.166	0.000	0.000	0.000
5	A	16	ALA	0	0.040	0.028	8.568	-0.064	-0.064	0.000	0.000	0.000
6	A	17	PRO	0	0.036	0.003	10.906	0.022	0.022	0.000	0.000	0.000
7	A	18	LEU	0	0.045	0.016	14.556	0.009	0.009	0.000	0.000	0.000
8	A	19	THR	0	-0.013	0.030	11.501	0.040	0.040	0.000	0.000	0.000
9	A	20	GLY	0	0.094	0.051	12.177	0.022	0.022	0.000	0.000	0.000
10	A	21	LEU	0	-0.043	-0.025	8.815	0.029	0.029	0.000	0.000	0.000
11	A	22	LYS	1	0.908	0.948	3.350	-0.514	-0.236	0.046	-0.116	-0.209
12	A	23	THR	0	0.037	0.022	5.405	0.329	0.329	0.000	0.000	0.000
13	A	24	GLU	-1	-0.867	-0.956	4.864	-0.438	-0.477	0.000	-0.009	0.049
14	A	25	GLN	0	0.031	-0.025	6.318	0.039	0.039	0.000	0.000	0.000
15	A	26	LYS	1	0.992	1.010	9.031	0.088	0.088	0.000	0.000	0.000
16	A	27	VAL	0	-0.084	-0.034	8.797	0.053	0.053	0.000	0.000	0.000
17	A	28	THR	0	0.011	0.012	10.588	-0.004	-0.004	0.000	0.000	0.000
18	A	29	GLU	-1	-0.874	-0.926	12.333	-0.204	-0.204	0.000	0.000	0.000
19	A	30	ARG	1	0.716	0.887	12.992	-0.026	-0.026	0.000	0.000	0.000
20	A	31	ARG	1	0.843	0.925	16.609	0.037	0.037	0.000	0.000	0.000
21	A	32	PRO	0	0.000	-0.002	18.969	0.014	0.014	0.000	0.000	0.000
22	A	33	VAL	0	-0.006	0.002	20.429	-0.004	-0.004	0.000	0.000	0.000
23	A	34	ALA	0	0.011	0.015	22.711	0.011	0.011	0.000	0.000	0.000
24	A	35	VAL	0	0.004	0.000	25.015	-0.004	-0.004	0.000	0.000	0.000
25	A	36	VAL	0	-0.010	0.002	27.464	0.004	0.004	0.000	0.000	0.000
26	A	37	VAL	0	-0.018	-0.020	27.540	0.000	0.000	0.000	0.000	0.000
27	A	38	ASN	0	-0.033	-0.068	30.810	-0.001	-0.001	0.000	0.000	0.000
28	A	39	ASN	0	0.050	0.017	32.977	0.007	0.007	0.000	0.000	0.000
29	A	40	HIS	0	0.043	0.044	34.554	0.001	0.001	0.000	0.000	0.000
30	A	41	PRO	0	0.091	0.031	37.176	0.002	0.002	0.000	0.000	0.000
31	A	42	LYS	1	0.900	0.929	37.892	-0.032	-0.032	0.000	0.000	0.000
32	A	43	ALA	0	-0.059	-0.020	34.622	0.000	0.000	0.000	0.000	0.000
33	A	44	ARG	1	0.787	0.926	33.046	-0.043	-0.043	0.000	0.000	0.000
34	A	45	PRO	0	-0.041	-0.025	29.962	-0.003	-0.003	0.000	0.000	0.000
35	A	46	GLN	0	0.031	-0.008	28.752	0.002	0.002	0.000	0.000	0.000
36	A	47	SER	0	-0.073	-0.069	26.831	0.005	0.005	0.000	0.000	0.000
37	A	48	GLY	0	0.055	0.003	22.698	-0.006	-0.006	0.000	0.000	0.000
38	A	49	LEU	0	0.018	0.000	21.985	0.005	0.005	0.000	0.000	0.000
39	A	50	SER	0	-0.079	-0.050	20.010	0.010	0.010	0.000	0.000	0.000
40	A	51	LYS	1	0.883	0.940	16.612	-0.151	-0.151	0.000	0.000	0.000
41	A	52	ALA	0	0.021	0.026	17.383	-0.001	-0.001	0.000	0.000	0.000
42	A	53	ASP	-1	-0.818	-0.888	15.447	0.138	0.138	0.000	0.000	0.000
43	A	54	ILE	0	0.051	0.020	17.905	0.003	0.003	0.000	0.000	0.000
44	A	55	VAL	0	-0.006	0.008	21.429	-0.005	-0.005	0.000	0.000	0.000
45	A	56	ILE	0	-0.008	0.003	24.735	0.000	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.769	-0.865	28.059	0.048	0.048	0.000	0.000	0.000
47	A	58	ALA	0	0.059	0.030	31.310	-0.002	-0.002	0.000	0.000	0.000
48	A	59	LEU	0	0.037	0.023	34.694	0.001	0.001	0.000	0.000	0.000
49	A	60	ALA	0	-0.023	0.013	37.223	-0.002	-0.002	0.000	0.000	0.000
50	A	61	GLU	-1	-0.979	-0.991	39.208	0.016	0.016	0.000	0.000	0.000
51	A	62	GLY	0	0.044	0.025	42.147	0.002	0.002	0.000	0.000	0.000
52	A	63	GLN	0	-0.024	-0.023	42.938	-0.002	-0.002	0.000	0.000	0.000
53	A	64	ILE	0	-0.057	-0.023	38.587	0.003	0.003	0.000	0.000	0.000
54	A	65	THR	0	-0.025	-0.014	34.977	-0.002	-0.002	0.000	0.000	0.000
55	A	66	ARG	1	0.838	0.918	33.519	-0.025	-0.025	0.000	0.000	0.000
56	A	67	PHE	0	0.036	0.006	28.501	0.000	0.000	0.000	0.000	0.000
57	A	68	LEU	0	0.010	0.032	26.857	-0.004	-0.004	0.000	0.000	0.000
58	A	69	ALA	0	-0.018	-0.010	23.824	0.004	0.004	0.000	0.000	0.000
59	A	70	ILE	0	0.035	0.008	20.608	-0.005	-0.005	0.000	0.000	0.000
60	A	71	PHE	0	-0.004	-0.007	18.773	0.014	0.014	0.000	0.000	0.000
61	A	72	GLN	0	0.022	-0.011	13.793	0.004	0.004	0.000	0.000	0.000
62	A	73	SER	0	-0.028	-0.047	11.344	0.005	0.005	0.000	0.000	0.000
63	A	74	GLN	0	-0.062	-0.041	12.153	0.018	0.018	0.000	0.000	0.000
64	A	75	MET	0	-0.033	0.000	14.731	-0.015	-0.015	0.000	0.000	0.000
65	A	76	PRO	0	-0.029	-0.004	17.836	0.016	0.016	0.000	0.000	0.000
66	A	77	GLU	-1	-0.876	-0.924	20.595	0.084	0.084	0.000	0.000	0.000
67	A	78	THR	0	-0.037	-0.025	22.832	-0.012	-0.012	0.000	0.000	0.000
68	A	79	VAL	0	-0.001	-0.013	24.742	0.007	0.007	0.000	0.000	0.000
69	A	80	GLY	0	-0.016	0.007	26.672	-0.008	-0.008	0.000	0.000	0.000
70	A	81	PRO	0	0.005	-0.010	29.774	0.005	0.005	0.000	0.000	0.000
71	A	82	VAL	0	-0.003	0.011	30.726	0.001	0.001	0.000	0.000	0.000
72	A	83	ARG	1	0.855	0.932	32.923	-0.026	-0.026	0.000	0.000	0.000
73	A	84	SER	0	-0.057	-0.033	35.005	-0.001	-0.001	0.000	0.000	0.000
74	A	85	ALA	0	0.021	0.027	35.032	0.002	0.002	0.000	0.000	0.000
75	A	86	ARG	1	0.901	0.937	35.622	-0.016	-0.016	0.000	0.000	0.000
76	A	87	GLU	-1	-0.724	-0.865	35.816	0.006	0.006	0.000	0.000	0.000
77	A	88	TYR	0	0.013	-0.019	34.844	-0.001	-0.001	0.000	0.000	0.000
78	A	89	PHE	0	-0.022	-0.025	31.195	0.000	0.000	0.000	0.000	0.000
79	A	90	VAL	0	-0.012	0.011	31.044	0.000	0.000	0.000	0.000	0.000
80	A	91	THR	0	0.002	-0.011	31.380	-0.003	-0.003	0.000	0.000	0.000
81	A	92	LEU	0	-0.011	-0.001	28.739	-0.002	-0.002	0.000	0.000	0.000
82	A	93	SER	0	0.013	0.002	26.930	0.001	0.001	0.000	0.000	0.000
83	A	94	ASN	0	0.056	0.017	26.423	-0.003	-0.003	0.000	0.000	0.000
84	A	95	GLY	0	-0.010	0.040	26.667	-0.006	-0.006	0.000	0.000	0.000
85	A	96	PHE	0	-0.113	-0.073	20.986	-0.004	-0.004	0.000	0.000	0.000
86	A	97	ASP	-1	-0.842	-0.911	23.322	-0.040	-0.040	0.000	0.000	0.000
87	A	98	SER	0	-0.048	-0.034	23.481	-0.002	-0.002	0.000	0.000	0.000
88	A	99	ILE	0	-0.033	0.006	23.951	0.001	0.001	0.000	0.000	0.000
89	A	100	PHE	0	0.021	-0.006	26.404	0.007	0.007	0.000	0.000	0.000
90	A	101	VAL	0	0.021	0.004	27.280	-0.001	-0.001	0.000	0.000	0.000
91	A	102	HIS	0	-0.036	-0.033	29.895	0.002	0.002	0.000	0.000	0.000
92	A	103	HIS	0	0.076	0.070	33.033	0.001	0.001	0.000	0.000	0.000
93	A	104	GLY	0	0.033	0.034	36.386	0.001	0.001	0.000	0.000	0.000
94	A	105	TRP	0	0.009	-0.014	38.084	0.001	0.001	0.000	0.000	0.000
95	A	106	SER	0	-0.039	-0.005	40.117	0.000	0.000	0.000	0.000	0.000
96	A	107	PRO	0	0.066	0.011	42.403	-0.001	-0.001	0.000	0.000	0.000
97	A	108	GLY	0	0.060	0.033	43.052	-0.001	-0.001	0.000	0.000	0.000
98	A	109	ALA	0	0.007	0.000	38.266	-0.001	-0.001	0.000	0.000	0.000
99	A	110	LYS	1	0.895	0.976	39.258	-0.002	-0.002	0.000	0.000	0.000
100	A	111	LYS	1	0.971	0.975	41.130	0.001	0.001	0.000	0.000	0.000
101	A	112	GLN	0	0.055	0.043	37.628	-0.001	-0.001	0.000	0.000	0.000
102	A	113	LEU	0	0.017	-0.008	34.175	-0.002	-0.002	0.000	0.000	0.000
103	A	114	GLU	-1	-0.953	-0.973	37.741	-0.003	-0.003	0.000	0.000	0.000
104	A	115	SER	0	-0.108	-0.069	40.342	-0.001	-0.001	0.000	0.000	0.000
105	A	116	GLY	0	-0.004	0.002	37.064	-0.002	-0.002	0.000	0.000	0.000
106	A	117	ALA	0	-0.053	-0.011	35.219	-0.002	-0.002	0.000	0.000	0.000
107	A	118	ALA	0	0.049	0.009	30.676	-0.001	-0.001	0.000	0.000	0.000
108	A	119	ASP	-1	-0.782	-0.854	29.093	-0.023	-0.023	0.000	0.000	0.000
109	A	120	TYR	0	-0.029	-0.019	30.032	0.003	0.003	0.000	0.000	0.000
110	A	121	MET	0	-0.044	-0.009	28.047	0.000	0.000	0.000	0.000	0.000
111	A	122	ASN	0	0.097	0.045	32.589	0.006	0.006	0.000	0.000	0.000
112	A	123	GLY	0	0.061	0.004	35.395	-0.001	-0.001	0.000	0.000	0.000
113	A	124	LEU	0	-0.115	-0.075	36.270	0.000	0.000	0.000	0.000	0.000
114	A	125	ASP	-1	-0.886	-0.939	37.622	0.003	0.003	0.000	0.000	0.000
115	A	126	PHE	0	-0.030	-0.020	34.520	-0.001	-0.001	0.000	0.000	0.000
116	A	127	ASP	-1	-0.836	-0.877	36.915	0.021	0.021	0.000	0.000	0.000
117	A	128	GLY	0	0.003	0.011	37.820	-0.001	-0.001	0.000	0.000	0.000
118	A	129	SER	0	-0.046	-0.026	36.207	-0.001	-0.001	0.000	0.000	0.000
119	A	130	LEU	0	-0.036	-0.007	31.469	0.002	0.002	0.000	0.000	0.000
120	A	131	PHE	0	0.014	0.021	31.764	0.004	0.004	0.000	0.000	0.000
121	A	132	TRP	0	0.020	0.009	28.661	-0.002	-0.002	0.000	0.000	0.000
122	A	133	ARG	1	0.769	0.827	35.562	-0.021	-0.021	0.000	0.000	0.000
123	A	134	ALA	0	-0.038	-0.017	35.154	0.000	0.000	0.000	0.000	0.000
124	A	135	ASP	-1	-0.849	-0.939	37.025	0.035	0.035	0.000	0.000	0.000
125	A	136	PHE	0	0.001	0.018	34.014	-0.001	-0.001	0.000	0.000	0.000
126	A	137	SER	0	-0.033	-0.032	37.986	0.001	0.001	0.000	0.000	0.000
127	A	138	LYS	1	0.947	0.977	40.010	-0.026	-0.026	0.000	0.000	0.000
128	A	139	PRO	0	0.009	0.030	41.351	0.001	0.001	0.000	0.000	0.000
129	A	140	PRO	0	-0.058	-0.038	40.826	0.000	0.000	0.000	0.000	0.000
130	A	141	HIS	0	0.067	0.028	37.719	0.001	0.001	0.000	0.000	0.000
131	A	142	ASN	0	0.023	0.012	36.846	0.002	0.002	0.000	0.000	0.000
132	A	143	SER	0	-0.020	-0.014	35.766	0.000	0.000	0.000	0.000	0.000
133	A	144	TYR	0	0.074	0.043	30.054	0.003	0.003	0.000	0.000	0.000
134	A	145	THR	0	0.079	0.046	27.919	-0.004	-0.004	0.000	0.000	0.000
135	A	146	SER	0	0.060	0.009	25.652	0.005	0.005	0.000	0.000	0.000
136	A	147	TYR	0	0.049	0.032	18.770	-0.009	-0.009	0.000	0.000	0.000
137	A	148	ASP	-1	-0.951	-0.978	23.499	0.013	0.013	0.000	0.000	0.000
138	A	149	TYR	0	0.016	-0.003	24.800	-0.007	-0.007	0.000	0.000	0.000
139	A	150	ILE	0	0.008	-0.008	25.116	-0.005	-0.005	0.000	0.000	0.000
140	A	151	LYS	1	0.902	0.957	20.270	-0.018	-0.018	0.000	0.000	0.000
141	A	152	LYS	1	0.934	0.979	25.558	-0.003	-0.003	0.000	0.000	0.000
142	A	153	ALA	0	0.035	0.000	28.899	-0.003	-0.003	0.000	0.000	0.000
143	A	154	ALA	0	-0.042	-0.019	26.690	-0.002	-0.002	0.000	0.000	0.000
144	A	155	GLU	-1	-0.917	-0.975	26.748	-0.017	-0.017	0.000	0.000	0.000
145	A	156	GLN	0	-0.050	-0.015	29.636	-0.002	-0.002	0.000	0.000	0.000
146	A	157	LYS	1	0.904	0.957	32.213	0.006	0.006	0.000	0.000	0.000
147	A	158	GLY	0	0.001	0.028	30.999	-0.002	-0.002	0.000	0.000	0.000
148	A	159	TYR	0	-0.060	-0.024	27.866	-0.003	-0.003	0.000	0.000	0.000
149	A	160	LYN	0	0.037	0.007	24.643	-0.002	-0.002	0.000	0.000	0.000
150	A	161	LEU	0	0.018	-0.013	21.636	0.004	0.004	0.000	0.000	0.000
151	A	162	LYS	1	0.875	0.927	16.040	0.111	0.111	0.000	0.000	0.000
152	A	163	GLN	0	-0.020	-0.024	19.057	0.004	0.004	0.000	0.000	0.000
153	A	164	GLU	-1	-0.934	-0.951	16.476	-0.199	-0.199	0.000	0.000	0.000
154	A	165	THR	0	-0.005	0.003	17.521	0.020	0.020	0.000	0.000	0.000
155	A	166	ASN	0	0.036	0.004	17.740	-0.024	-0.024	0.000	0.000	0.000
156	A	167	PRO	0	-0.001	0.013	15.475	0.020	0.020	0.000	0.000	0.000
157	A	168	LEU	0	0.006	0.008	17.440	0.001	0.001	0.000	0.000	0.000
158	A	169	LEU	0	0.000	0.011	17.685	-0.013	-0.013	0.000	0.000	0.000
159	A	170	PHE	0	-0.007	-0.005	15.095	0.016	0.016	0.000	0.000	0.000
160	A	171	GLN	0	-0.003	0.005	17.137	-0.018	-0.018	0.000	0.000	0.000
161	A	172	THR	0	-0.059	-0.031	14.867	0.027	0.027	0.000	0.000	0.000
162	A	173	SER	0	-0.052	-0.043	15.991	0.013	0.013	0.000	0.000	0.000
163	A	174	ASP	-1	-0.804	-0.923	18.073	0.036	0.036	0.000	0.000	0.000
164	A	175	ALA	0	-0.027	-0.015	17.925	0.000	0.000	0.000	0.000	0.000
165	A	176	LYS	1	0.939	0.975	17.275	-0.093	-0.093	0.000	0.000	0.000
166	A	177	PRO	0	-0.076	-0.029	21.740	-0.001	-0.001	0.000	0.000	0.000
167	A	178	ALA	0	0.014	0.017	25.003	-0.007	-0.007	0.000	0.000	0.000
168	A	179	ASN	0	-0.016	-0.012	25.548	0.014	0.014	0.000	0.000	0.000
169	A	180	GLU	-1	-0.938	-0.965	27.630	0.060	0.060	0.000	0.000	0.000
170	A	181	SER	0	-0.004	-0.014	28.456	0.008	0.008	0.000	0.000	0.000
171	A	182	TYR	0	-0.070	-0.030	29.895	-0.006	-0.006	0.000	0.000	0.000
172	A	183	ASN	0	0.000	0.006	30.170	0.009	0.009	0.000	0.000	0.000
173	A	184	VAL	0	0.024	0.012	30.691	-0.005	-0.005	0.000	0.000	0.000
174	A	185	ARG	1	0.809	0.909	33.170	-0.055	-0.055	0.000	0.000	0.000
175	A	186	VAL	0	0.017	-0.003	33.575	-0.002	-0.002	0.000	0.000	0.000
176	A	187	ASP	-1	-0.873	-0.930	36.601	0.034	0.034	0.000	0.000	0.000
177	A	188	TYR	0	-0.043	-0.044	34.726	-0.001	-0.001	0.000	0.000	0.000
178	A	189	GLY	0	-0.048	-0.014	40.468	-0.002	-0.002	0.000	0.000	0.000
179	A	190	THR	0	0.030	0.026	43.544	-0.001	-0.001	0.000	0.000	0.000
180	A	191	ASN	0	-0.010	-0.019	47.113	0.001	0.001	0.000	0.000	0.000
181	A	192	ASN	0	-0.010	-0.003	50.332	0.000	0.000	0.000	0.000	0.000
182	A	193	VAL	0	-0.068	-0.022	45.641	0.001	0.001	0.000	0.000	0.000
183	A	194	THR	0	0.083	0.033	43.193	0.000	0.000	0.000	0.000	0.000
184	A	195	ASN	0	-0.022	-0.017	37.749	0.003	0.003	0.000	0.000	0.000
185	A	196	LEU	0	0.043	0.051	37.898	-0.001	-0.001	0.000	0.000	0.000
186	A	197	VAL	0	-0.022	-0.005	32.108	0.003	0.003	0.000	0.000	0.000
187	A	198	GLU	-1	-0.927	-0.970	33.392	0.054	0.054	0.000	0.000	0.000
188	A	199	TYR	0	-0.051	-0.081	27.492	0.008	0.008	0.000	0.000	0.000
189	A	200	ASN	0	0.005	0.000	29.044	-0.009	-0.009	0.000	0.000	0.000
190	A	201	TYR	0	0.056	0.029	21.667	0.006	0.006	0.000	0.000	0.000
191	A	202	ASP	-1	-0.864	-0.922	23.985	0.131	0.131	0.000	0.000	0.000
192	A	203	LYN	0	0.022	-0.009	23.746	0.011	0.011	0.000	0.000	0.000
193	A	204	LYS	1	0.863	0.936	23.348	-0.101	-0.101	0.000	0.000	0.000
194	A	205	ALA	0	-0.005	-0.003	20.820	0.014	0.014	0.000	0.000	0.000
195	A	206	GLU	-1	-0.974	-0.969	18.448	0.238	0.238	0.000	0.000	0.000
196	A	207	PHE	0	-0.068	-0.041	18.943	0.009	0.009	0.000	0.000	0.000
197	A	208	TYR	0	-0.001	0.011	21.458	-0.011	-0.011	0.000	0.000	0.000
198	A	209	THR	0	0.001	-0.004	23.909	0.011	0.011	0.000	0.000	0.000
199	A	210	ARG	1	0.902	0.936	26.582	-0.073	-0.073	0.000	0.000	0.000
200	A	211	SER	0	-0.008	0.010	28.866	0.002	0.002	0.000	0.000	0.000
201	A	212	SER	0	-0.020	-0.010	32.233	-0.001	-0.001	0.000	0.000	0.000
202	A	213	ASP	-1	-0.827	-0.913	34.873	0.043	0.043	0.000	0.000	0.000
203	A	214	GLY	0	0.050	0.035	37.252	-0.002	-0.002	0.000	0.000	0.000
204	A	215	VAL	0	-0.054	-0.019	33.981	0.002	0.002	0.000	0.000	0.000
205	A	216	ILE	0	-0.004	-0.003	28.111	0.001	0.001	0.000	0.000	0.000
206	A	217	THR	0	-0.033	-0.029	27.499	-0.002	-0.002	0.000	0.000	0.000
207	A	218	THR	0	-0.016	-0.014	26.829	0.008	0.008	0.000	0.000	0.000
208	A	219	ASP	-1	-0.759	-0.855	23.133	0.103	0.103	0.000	0.000	0.000
209	A	220	ARG	1	0.984	0.992	26.114	-0.056	-0.056	0.000	0.000	0.000
210	A	221	GLU	-1	-0.839	-0.893	24.191	0.078	0.078	0.000	0.000	0.000
211	A	222	THR	0	-0.093	-0.050	21.074	0.011	0.011	0.000	0.000	0.000
212	A	223	GLY	0	-0.009	-0.002	24.294	0.003	0.003	0.000	0.000	0.000
213	A	224	LYS	1	0.929	0.961	20.311	-0.190	-0.190	0.000	0.000	0.000
214	A	225	PRO	0	0.009	0.008	24.965	-0.004	-0.004	0.000	0.000	0.000
215	A	226	VAL	0	-0.016	0.000	21.741	0.015	0.015	0.000	0.000	0.000
216	A	227	ALA	0	0.006	0.009	19.944	-0.005	-0.005	0.000	0.000	0.000
217	A	228	MET	0	-0.076	-0.032	19.911	0.012	0.012	0.000	0.000	0.000
218	A	229	GLN	0	0.099	0.023	16.958	-0.014	-0.014	0.000	0.000	0.000
219	A	230	ASN	0	0.017	0.021	18.806	-0.020	-0.020	0.000	0.000	0.000
220	A	231	ILE	0	0.006	0.020	22.588	0.000	0.000	0.000	0.000	0.000
221	A	232	PHE	0	-0.001	-0.010	26.000	-0.004	-0.004	0.000	0.000	0.000
222	A	233	ILE	0	0.004	0.010	27.846	-0.001	-0.001	0.000	0.000	0.000
223	A	234	VAL	0	0.016	-0.002	30.536	-0.003	-0.003	0.000	0.000	0.000
224	A	235	GLU	-1	-0.808	-0.891	33.217	0.019	0.019	0.000	0.000	0.000
225	A	236	ALA	0	0.014	0.007	36.291	-0.002	-0.002	0.000	0.000	0.000
226	A	237	SER	0	0.070	0.037	38.261	0.002	0.002	0.000	0.000	0.000
227	A	238	HIS	0	-0.056	-0.020	38.332	0.001	0.001	0.000	0.000	0.000
228	A	239	HIS	0	0.001	-0.008	42.675	-0.001	-0.001	0.000	0.000	0.000
229	A	240	ILE	0	0.008	0.014	45.217	0.000	0.000	0.000	0.000	0.000
230	A	241	ILE	0	0.003	0.002	44.898	-0.001	-0.001	0.000	0.000	0.000
231	A	242	ASP	-1	-0.863	-0.941	47.669	0.007	0.007	0.000	0.000	0.000
232	A	243	GLN	0	-0.032	-0.020	49.600	0.000	0.000	0.000	0.000	0.000
233	A	244	ASP	-1	-0.932	-0.958	49.715	0.009	0.009	0.000	0.000	0.000
234	A	245	GLY	0	-0.020	-0.010	49.809	0.001	0.001	0.000	0.000	0.000
235	A	246	ARG	1	0.823	0.922	44.311	-0.009	-0.009	0.000	0.000	0.000
236	A	247	ARG	1	0.937	0.963	42.353	-0.019	-0.019	0.000	0.000	0.000
237	A	248	ASP	-1	-0.888	-0.952	40.339	0.007	0.007	0.000	0.000	0.000
238	A	249	ILE	0	-0.064	-0.044	36.774	0.001	0.001	0.000	0.000	0.000
239	A	250	ASP	-1	-0.783	-0.891	38.257	0.002	0.002	0.000	0.000	0.000
240	A	251	LEU	0	-0.050	-0.040	32.910	0.002	0.002	0.000	0.000	0.000
241	A	252	GLU	-1	-0.962	-0.987	34.715	-0.008	-0.008	0.000	0.000	0.000
242	A	253	SER	0	-0.040	-0.016	36.982	-0.001	-0.001	0.000	0.000	0.000
243	A	254	GLY	0	-0.063	-0.022	35.741	-0.001	-0.001	0.000	0.000	0.000
244	A	255	GLY	0	0.004	-0.001	36.084	0.001	0.001	0.000	0.000	0.000
245	A	256	LYS	1	0.965	0.996	35.972	-0.015	-0.015	0.000	0.000	0.000
246	A	257	GLY	0	0.025	-0.021	33.142	0.001	0.001	0.000	0.000	0.000
247	A	258	LEU	0	-0.004	0.016	32.124	0.000	0.000	0.000	0.000	0.000
248	A	259	LEU	0	-0.026	-0.011	24.691	0.002	0.002	0.000	0.000	0.000
249	A	260	PHE	0	-0.002	-0.017	27.298	-0.001	-0.001	0.000	0.000	0.000
250	A	261	GLN	0	0.067	0.013	22.398	0.009	0.009	0.000	0.000	0.000
251	A	262	HIS	0	0.062	0.030	18.477	-0.003	-0.003	0.000	0.000	0.000
252	A	263	GLY	0	-0.003	0.026	23.560	-0.006	-0.006	0.000	0.000	0.000
253	A	264	ASN	0	-0.020	-0.028	26.353	-0.015	-0.015	0.000	0.000	0.000
254	A	265	VAL	0	0.005	0.005	28.168	0.003	0.003	0.000	0.000	0.000
255	A	266	ILE	0	-0.027	-0.011	26.768	-0.003	-0.003	0.000	0.000	0.000
256	A	267	GLU	-1	-0.911	-0.951	30.937	0.024	0.024	0.000	0.000	0.000
257	A	268	THR	0	-0.069	-0.062	30.200	-0.003	-0.003	0.000	0.000	0.000
258	A	269	ASP	-1	-0.905	-0.932	32.981	0.011	0.011	0.000	0.000	0.000
259	A	270	TRP	0	-0.066	-0.027	31.383	0.001	0.001	0.000	0.000	0.000
260	A	271	LYS	1	0.987	1.000	31.478	0.003	0.003	0.000	0.000	0.000
261	A	272	GLN	0	0.008	0.007	31.050	-0.001	-0.001	0.000	0.000	0.000
262	A	273	VAL	0	-0.036	-0.022	28.195	-0.003	-0.003	0.000	0.000	0.000
263	A	274	ASN	0	-0.030	-0.025	27.208	0.000	0.000	0.000	0.000	0.000
264	A	275	GLY	0	0.076	0.041	27.978	-0.001	-0.001	0.000	0.000	0.000
265	A	276	ARG	1	0.772	0.874	20.853	0.032	0.032	0.000	0.000	0.000
266	A	277	ILE	0	0.018	0.019	27.785	-0.002	-0.002	0.000	0.000	0.000
267	A	278	VAL	0	-0.010	-0.019	25.948	0.004	0.004	0.000	0.000	0.000
268	A	279	PRO	0	0.022	0.036	25.687	-0.002	-0.002	0.000	0.000	0.000
269	A	280	VAL	0	-0.057	-0.043	27.866	-0.004	-0.004	0.000	0.000	0.000
270	A	281	LYS	1	0.978	0.990	30.368	-0.012	-0.012	0.000	0.000	0.000
271	A	282	ASP	-1	-0.899	-0.955	31.542	0.008	0.008	0.000	0.000	0.000
272	A	283	GLY	0	-0.033	-0.015	33.595	-0.002	-0.002	0.000	0.000	0.000
273	A	284	LYS	1	0.916	0.960	28.093	0.000	0.000	0.000	0.000	0.000
274	A	285	TRP	0	0.027	0.014	23.694	0.003	0.003	0.000	0.000	0.000
275	A	286	LEU	0	-0.013	0.002	25.618	-0.001	-0.001	0.000	0.000	0.000
276	A	287	PRO	0	-0.042	-0.021	19.969	-0.001	-0.001	0.000	0.000	0.000
277	A	288	PHE	0	0.039	0.019	19.081	0.005	0.005	0.000	0.000	0.000
278	A	289	VAL	0	-0.011	-0.013	16.867	-0.002	-0.002	0.000	0.000	0.000
279	A	290	PRO	0	-0.068	-0.035	12.298	0.005	0.005	0.000	0.000	0.000
280	A	291	GLY	0	-0.008	-0.012	14.408	0.032	0.032	0.000	0.000	0.000
281	A	292	LYS	1	0.864	0.946	15.050	-0.225	-0.225	0.000	0.000	0.000
282	A	293	THR	0	-0.003	0.009	18.170	-0.004	-0.004	0.000	0.000	0.000
283	A	294	TRP	0	0.004	-0.011	21.416	-0.006	-0.006	0.000	0.000	0.000
284	A	295	ILE	0	0.005	0.006	24.906	-0.002	-0.002	0.000	0.000	0.000
285	A	296	ASN	0	0.002	0.019	27.644	0.005	0.005	0.000	0.000	0.000
286	A	297	ILE	0	0.022	0.021	31.260	-0.002	-0.002	0.000	0.000	0.000
287	A	298	VAL	0	-0.004	-0.004	33.889	0.001	0.001	0.000	0.000	0.000
288	A	299	PRO	0	-0.060	-0.040	37.330	-0.001	-0.001	0.000	0.000	0.000
289	A	300	ASP	-1	-0.752	-0.884	40.309	0.019	0.019	0.000	0.000	0.000
290	A	301	LEU	0	-0.107	-0.038	35.536	0.003	0.003	0.000	0.000	0.000
291	A	302	ASP	-1	-0.898	-0.961	39.140	0.026	0.026	0.000	0.000	0.000
292	A	303	ALA	0	-0.100	-0.038	39.065	0.002	0.002	0.000	0.000	0.000
293	A	304	ALA	0	-0.052	-0.022	35.695	0.003	0.003	0.000	0.000	0.000
294	A	305	SER	0	0.017	0.003	37.066	-0.002	-0.002	0.000	0.000	0.000
295	A	306	ILE	0	0.004	0.002	34.376	0.004	0.004	0.000	0.000	0.000
296	A	307	SER	0	-0.034	-0.030	35.096	-0.003	-0.003	0.000	0.000	0.000
297	A	308	LYS	1	0.964	0.999	34.628	-0.042	-0.042	0.000	0.000	0.000
298	A	309	NME	0	0.008	0.015	33.795	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ACE )