FMO DATABASE

FMODB ID: 494KN

Calculation Name: 3EOO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EOO

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3690178.515306
FMO2-HF: Nuclear repulsion	3580221.079283
FMO2-HF: Total energy	-109957.436023
FMO2-MP2: Total energy	-110274.929882

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-2.515	-0.172	0.029	-0.991	-1.381	0

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.021

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	8	SER	0	0.040	0.016	3.523	-2.350	-0.338	0.029	-0.952	-1.089
4	A	9	ALA	0	0.063	0.027	5.216	0.428	0.523	-0.001	-0.004	-0.089
5	A	10	GLY	0	0.045	0.022	7.571	0.225	0.225	0.000	0.000	0.000
6	A	11	ALA	0	-0.003	0.000	7.993	0.167	0.167	0.000	0.000	0.000
7	A	12	LYS	1	0.847	0.915	3.798	0.028	0.264	0.001	-0.035	-0.203
8	A	13	PHE	0	0.044	0.019	8.761	0.111	0.111	0.000	0.000	0.000
9	A	14	ARG	1	0.785	0.857	12.259	0.232	0.232	0.000	0.000	0.000
10	A	15	ALA	0	-0.014	-0.005	10.796	0.045	0.045	0.000	0.000	0.000
11	A	16	ALA	0	-0.006	-0.002	12.533	0.038	0.038	0.000	0.000	0.000
12	A	17	VAL	0	-0.003	-0.010	14.016	0.008	0.008	0.000	0.000	0.000
13	A	18	ALA	0	-0.025	0.004	16.025	0.004	0.004	0.000	0.000	0.000
14	A	19	ALA	0	-0.039	-0.015	15.167	0.010	0.010	0.000	0.000	0.000
15	A	20	GLU	-1	-0.844	-0.910	17.150	0.114	0.114	0.000	0.000	0.000
16	A	21	GLN	0	-0.023	0.003	19.429	-0.028	-0.028	0.000	0.000	0.000
17	A	22	PRO	0	0.001	-0.014	22.655	0.005	0.005	0.000	0.000	0.000
18	A	23	LEU	0	-0.013	0.007	16.205	0.007	0.007	0.000	0.000	0.000
19	A	24	GLN	0	-0.007	0.006	20.025	-0.029	-0.029	0.000	0.000	0.000
20	A	25	VAL	0	-0.011	0.002	17.479	0.003	0.003	0.000	0.000	0.000
21	A	26	VAL	0	0.007	0.001	18.674	-0.001	-0.001	0.000	0.000	0.000
22	A	27	GLY	0	0.007	0.010	19.161	-0.017	-0.017	0.000	0.000	0.000
23	A	28	ALA	0	-0.068	-0.038	18.022	0.013	0.013	0.000	0.000	0.000
24	A	29	ILE	0	0.009	0.004	19.692	-0.016	-0.016	0.000	0.000	0.000
25	A	30	THR	0	-0.002	-0.007	20.142	-0.003	-0.003	0.000	0.000	0.000
26	A	31	ALA	0	0.071	0.031	15.947	0.005	0.005	0.000	0.000	0.000
27	A	32	TYR	0	0.010	-0.002	16.306	0.009	0.009	0.000	0.000	0.000
28	A	33	ALA	0	0.025	0.008	18.614	0.014	0.014	0.000	0.000	0.000
29	A	34	ALA	0	0.042	0.019	14.583	0.014	0.014	0.000	0.000	0.000
30	A	35	LYS	1	0.859	0.926	12.156	0.058	0.058	0.000	0.000	0.000
31	A	36	MET	0	-0.056	-0.015	15.581	0.024	0.024	0.000	0.000	0.000
32	A	37	ALA	0	0.010	0.007	16.699	0.018	0.018	0.000	0.000	0.000
33	A	38	GLU	-1	-0.778	-0.879	10.146	0.012	0.012	0.000	0.000	0.000
34	A	39	ALA	0	-0.046	-0.024	14.576	0.036	0.036	0.000	0.000	0.000
35	A	40	VAL	0	-0.041	-0.014	17.098	0.013	0.013	0.000	0.000	0.000
36	A	41	GLY	0	0.011	0.023	16.443	0.010	0.010	0.000	0.000	0.000
37	A	42	PHE	0	-0.047	-0.024	17.047	0.015	0.015	0.000	0.000	0.000
38	A	43	LYS	1	0.877	0.913	13.506	-0.159	-0.159	0.000	0.000	0.000
39	A	44	ALA	0	0.015	0.007	12.788	-0.013	-0.013	0.000	0.000	0.000
40	A	45	VAL	0	-0.028	-0.005	13.091	0.021	0.021	0.000	0.000	0.000
41	A	46	TYR	0	0.007	-0.016	15.780	-0.021	-0.021	0.000	0.000	0.000
42	A	47	LEU	0	0.006	0.016	17.950	0.011	0.011	0.000	0.000	0.000
43	A	48	SER	0	0.021	0.017	19.676	-0.003	-0.003	0.000	0.000	0.000
44	A	49	GLY	0	0.079	0.033	23.393	-0.004	-0.004	0.000	0.000	0.000
45	A	50	GLY	0	0.073	0.036	25.332	0.000	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.032	-0.014	25.202	0.005	0.005	0.000	0.000	0.000
47	A	52	VAL	0	0.035	0.017	22.522	0.004	0.004	0.000	0.000	0.000
48	A	53	ALA	0	0.002	-0.001	25.376	0.003	0.003	0.000	0.000	0.000
49	A	54	ALA	0	0.007	0.005	29.075	0.004	0.004	0.000	0.000	0.000
50	A	55	ASN	0	-0.115	-0.067	26.565	0.011	0.011	0.000	0.000	0.000
51	A	56	SER	0	-0.038	-0.043	23.637	0.006	0.006	0.000	0.000	0.000
52	A	57	LEU	0	-0.040	-0.012	26.726	-0.001	-0.001	0.000	0.000	0.000
53	A	58	GLY	0	-0.024	0.015	29.569	0.004	0.004	0.000	0.000	0.000
54	A	59	ILE	0	-0.052	-0.033	31.144	0.006	0.006	0.000	0.000	0.000
55	A	60	PRO	0	-0.018	-0.020	32.817	-0.001	-0.001	0.000	0.000	0.000
56	A	61	ASP	-1	-0.858	-0.935	30.633	-0.088	-0.088	0.000	0.000	0.000
57	A	62	LEU	0	-0.062	-0.047	32.772	0.004	0.004	0.000	0.000	0.000
58	A	63	GLY	0	0.028	0.021	31.437	0.001	0.001	0.000	0.000	0.000
59	A	64	ILE	0	-0.067	-0.030	32.215	-0.003	-0.003	0.000	0.000	0.000
60	A	65	SER	0	0.014	0.018	26.160	-0.004	-0.004	0.000	0.000	0.000
61	A	66	THR	0	-0.022	-0.038	26.520	-0.005	-0.005	0.000	0.000	0.000
62	A	67	MET	0	0.021	0.025	20.566	-0.001	-0.001	0.000	0.000	0.000
63	A	68	ASP	-1	-0.785	-0.877	21.781	-0.224	-0.224	0.000	0.000	0.000
64	A	69	ASP	-1	-0.814	-0.871	21.783	-0.150	-0.150	0.000	0.000	0.000
65	A	70	VAL	0	0.017	0.002	19.868	-0.008	-0.008	0.000	0.000	0.000
66	A	71	LEU	0	0.000	0.006	16.831	-0.023	-0.023	0.000	0.000	0.000
67	A	72	VAL	0	-0.023	0.005	16.909	-0.033	-0.033	0.000	0.000	0.000
68	A	73	ASP	-1	-0.790	-0.865	17.537	-0.173	-0.173	0.000	0.000	0.000
69	A	74	ALA	0	0.004	-0.002	15.041	-0.004	-0.004	0.000	0.000	0.000
70	A	75	ASN	0	-0.021	-0.022	12.789	-0.074	-0.074	0.000	0.000	0.000
71	A	76	ARG	1	0.846	0.919	12.960	0.158	0.158	0.000	0.000	0.000
72	A	77	ILE	0	-0.012	0.000	13.004	0.016	0.016	0.000	0.000	0.000
73	A	78	THR	0	-0.009	-0.020	9.128	0.050	0.050	0.000	0.000	0.000
74	A	79	ASN	0	-0.071	-0.038	8.596	-0.128	-0.128	0.000	0.000	0.000
75	A	80	ALA	0	-0.034	-0.004	10.236	0.042	0.042	0.000	0.000	0.000
76	A	81	THR	0	-0.045	-0.031	10.277	0.068	0.068	0.000	0.000	0.000
77	A	82	ASN	0	-0.008	-0.019	5.048	0.075	0.075	0.000	0.000	0.000
78	A	83	LEU	0	-0.017	0.010	6.678	0.012	0.012	0.000	0.000	0.000
79	A	84	PRO	0	-0.042	-0.002	9.292	-0.116	-0.116	0.000	0.000	0.000
80	A	85	LEU	0	0.004	0.003	10.198	0.071	0.071	0.000	0.000	0.000
81	A	86	LEU	0	-0.003	0.008	12.948	-0.038	-0.038	0.000	0.000	0.000
82	A	87	VAL	0	-0.024	-0.032	15.867	0.009	0.009	0.000	0.000	0.000
83	A	88	ASP	-1	-0.800	-0.909	18.548	-0.115	-0.115	0.000	0.000	0.000
84	A	89	ILE	0	-0.017	-0.017	20.624	-0.014	-0.014	0.000	0.000	0.000
85	A	90	ASP	-1	-0.871	-0.919	23.655	-0.115	-0.115	0.000	0.000	0.000
86	A	91	THR	0	-0.047	-0.033	27.077	-0.003	-0.003	0.000	0.000	0.000
87	A	92	GLY	0	0.038	0.010	24.991	-0.001	-0.001	0.000	0.000	0.000
88	A	93	TRP	0	-0.020	-0.014	22.256	-0.018	-0.018	0.000	0.000	0.000
89	A	94	GLY	0	-0.026	-0.026	28.025	0.001	0.001	0.000	0.000	0.000
90	A	95	GLY	0	0.045	0.036	30.121	0.003	0.003	0.000	0.000	0.000
91	A	96	ALA	0	0.061	0.018	28.320	-0.010	-0.010	0.000	0.000	0.000
92	A	97	PHE	0	0.015	-0.001	26.820	-0.012	-0.012	0.000	0.000	0.000
93	A	98	ASN	0	-0.023	-0.001	26.049	-0.009	-0.009	0.000	0.000	0.000
94	A	99	ILE	0	0.059	0.043	24.067	-0.018	-0.018	0.000	0.000	0.000
95	A	100	ALA	0	0.051	0.016	22.516	-0.020	-0.020	0.000	0.000	0.000
96	A	101	ARG	1	0.720	0.823	21.353	0.192	0.192	0.000	0.000	0.000
97	A	102	THR	0	0.034	-0.001	20.224	-0.033	-0.033	0.000	0.000	0.000
98	A	103	ILE	0	0.009	0.020	17.520	-0.030	-0.030	0.000	0.000	0.000
99	A	104	ARG	1	0.972	0.997	16.389	0.230	0.230	0.000	0.000	0.000
100	A	105	SER	0	-0.066	-0.043	15.475	-0.054	-0.054	0.000	0.000	0.000
101	A	106	PHE	0	0.016	-0.009	14.927	-0.036	-0.036	0.000	0.000	0.000
102	A	107	ILE	0	0.005	0.017	11.407	-0.055	-0.055	0.000	0.000	0.000
103	A	108	LYS	1	0.913	0.957	10.778	0.350	0.350	0.000	0.000	0.000
104	A	109	ALA	0	-0.026	0.000	10.611	-0.058	-0.058	0.000	0.000	0.000
105	A	110	GLY	0	0.006	0.017	8.369	-0.001	-0.001	0.000	0.000	0.000
106	A	111	VAL	0	-0.045	-0.022	8.993	0.011	0.011	0.000	0.000	0.000
107	A	112	GLY	0	-0.020	-0.016	10.839	-0.092	-0.092	0.000	0.000	0.000
108	A	113	ALA	0	-0.011	-0.008	11.570	0.034	0.034	0.000	0.000	0.000
109	A	114	VAL	0	-0.007	-0.002	15.359	-0.005	-0.005	0.000	0.000	0.000
110	A	115	HIS	0	0.008	0.005	18.456	0.021	0.021	0.000	0.000	0.000
111	A	116	LEU	0	0.012	0.034	22.245	0.000	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.785	-0.900	25.129	-0.074	-0.074	0.000	0.000	0.000
113	A	118	ASP	-1	-0.716	-0.830	28.726	-0.066	-0.066	0.000	0.000	0.000
114	A	119	GLN	0	0.062	0.051	31.912	0.011	0.011	0.000	0.000	0.000
115	A	120	VAL	0	-0.016	-0.004	33.836	-0.005	-0.005	0.000	0.000	0.000
116	A	121	GLY	0	0.045	0.022	33.796	-0.004	-0.004	0.000	0.000	0.000
117	A	122	GLN	0	-0.041	-0.028	34.777	0.006	0.006	0.000	0.000	0.000
118	A	123	LYS	1	0.935	0.983	36.641	0.067	0.067	0.000	0.000	0.000
119	A	124	ARG	1	0.982	0.985	40.139	0.048	0.048	0.000	0.000	0.000
120	A	125	CYS	0	0.034	0.014	41.870	0.001	0.001	0.000	0.000	0.000
121	A	126	GLY	0	0.047	0.022	42.544	-0.001	-0.001	0.000	0.000	0.000
122	A	127	HIS	0	-0.101	-0.052	42.235	0.004	0.004	0.000	0.000	0.000
123	A	128	ARG	1	0.988	0.983	42.244	0.039	0.039	0.000	0.000	0.000
124	A	129	PRO	0	0.024	0.019	39.309	-0.002	-0.002	0.000	0.000	0.000
125	A	130	GLY	0	0.012	-0.005	39.193	0.004	0.004	0.000	0.000	0.000
126	A	131	LYS	1	0.808	0.906	32.034	0.064	0.064	0.000	0.000	0.000
127	A	132	GLU	-1	-0.937	-0.983	37.508	-0.050	-0.050	0.000	0.000	0.000
128	A	133	CYS	0	-0.015	0.006	35.106	-0.004	-0.004	0.000	0.000	0.000
129	A	134	VAL	0	-0.022	-0.004	34.428	0.003	0.003	0.000	0.000	0.000
130	A	135	PRO	0	0.026	-0.007	37.280	0.002	0.002	0.000	0.000	0.000
131	A	136	ALA	0	0.060	0.031	35.509	-0.004	-0.004	0.000	0.000	0.000
132	A	137	GLY	0	0.027	0.008	34.440	-0.004	-0.004	0.000	0.000	0.000
133	A	138	GLU	-1	-0.821	-0.891	33.903	-0.093	-0.093	0.000	0.000	0.000
134	A	139	MET	0	-0.028	0.011	27.710	-0.009	-0.009	0.000	0.000	0.000
135	A	140	VAL	0	0.031	0.016	29.887	-0.008	-0.008	0.000	0.000	0.000
136	A	141	ASP	-1	-0.830	-0.908	29.768	-0.093	-0.093	0.000	0.000	0.000
137	A	142	ARG	1	0.725	0.846	27.992	0.086	0.086	0.000	0.000	0.000
138	A	143	ILE	0	-0.006	0.006	24.838	-0.015	-0.015	0.000	0.000	0.000
139	A	144	LYS	1	0.853	0.918	25.079	0.073	0.073	0.000	0.000	0.000
140	A	145	ALA	0	-0.035	-0.014	25.553	-0.011	-0.011	0.000	0.000	0.000
141	A	146	ALA	0	-0.012	-0.016	22.050	-0.018	-0.018	0.000	0.000	0.000
142	A	147	VAL	0	-0.027	-0.016	20.887	-0.029	-0.029	0.000	0.000	0.000
143	A	148	ASP	-1	-0.964	-0.972	21.068	-0.201	-0.201	0.000	0.000	0.000
144	A	149	ALA	0	-0.058	-0.030	20.591	-0.020	-0.020	0.000	0.000	0.000
145	A	150	ARG	1	0.835	0.919	15.873	0.176	0.176	0.000	0.000	0.000
146	A	151	THR	0	-0.026	-0.022	13.752	0.014	0.014	0.000	0.000	0.000
147	A	152	ASP	-1	-0.863	-0.902	9.611	-0.857	-0.857	0.000	0.000	0.000
148	A	153	GLU	-1	-0.881	-0.953	13.236	-0.164	-0.164	0.000	0.000	0.000
149	A	154	THR	0	-0.060	-0.047	10.111	0.009	0.009	0.000	0.000	0.000
150	A	155	PHE	0	-0.007	0.002	12.009	0.041	0.041	0.000	0.000	0.000
151	A	156	VAL	0	-0.027	-0.007	13.220	0.058	0.058	0.000	0.000	0.000
152	A	157	ILE	0	-0.006	-0.011	16.218	-0.014	-0.014	0.000	0.000	0.000
153	A	158	MET	0	-0.034	-0.001	19.466	0.022	0.022	0.000	0.000	0.000
154	A	159	ALA	0	0.003	0.001	21.911	-0.010	-0.010	0.000	0.000	0.000
155	A	160	ARG	1	0.785	0.876	25.591	0.094	0.094	0.000	0.000	0.000
156	A	161	THR	0	-0.045	-0.056	27.952	0.000	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.789	-0.904	31.789	-0.049	-0.049	0.000	0.000	0.000
158	A	163	ALA	0	0.018	0.015	34.705	0.004	0.004	0.000	0.000	0.000
159	A	164	ALA	0	-0.014	-0.003	36.358	0.004	0.004	0.000	0.000	0.000
160	A	165	ALA	0	-0.043	-0.018	38.089	0.004	0.004	0.000	0.000	0.000
161	A	166	ALA	0	-0.065	-0.036	39.881	0.001	0.001	0.000	0.000	0.000
162	A	167	GLU	-1	-0.816	-0.873	39.780	-0.041	-0.041	0.000	0.000	0.000
163	A	168	GLY	0	0.000	0.015	41.676	0.002	0.002	0.000	0.000	0.000
164	A	169	ILE	0	-0.016	-0.017	36.684	-0.002	-0.002	0.000	0.000	0.000
165	A	170	ASP	-1	-0.820	-0.917	38.131	-0.014	-0.014	0.000	0.000	0.000
166	A	171	ALA	0	0.037	0.029	39.341	-0.001	-0.001	0.000	0.000	0.000
167	A	172	ALA	0	-0.006	-0.010	35.230	-0.003	-0.003	0.000	0.000	0.000
168	A	173	ILE	0	-0.022	-0.002	34.573	-0.003	-0.003	0.000	0.000	0.000
169	A	174	GLU	-1	-0.904	-0.952	34.777	-0.026	-0.026	0.000	0.000	0.000
170	A	175	ARG	1	0.670	0.788	34.094	0.048	0.048	0.000	0.000	0.000
171	A	176	ALA	0	0.003	-0.002	30.728	-0.005	-0.005	0.000	0.000	0.000
172	A	177	ILE	0	0.024	0.015	30.560	-0.003	-0.003	0.000	0.000	0.000
173	A	178	ALA	0	0.053	0.034	31.501	-0.004	-0.004	0.000	0.000	0.000
174	A	179	TYR	0	-0.096	-0.091	28.374	-0.007	-0.007	0.000	0.000	0.000
175	A	180	VAL	0	0.024	0.007	26.603	-0.010	-0.010	0.000	0.000	0.000
176	A	181	GLU	-1	-0.967	-0.977	27.266	-0.046	-0.046	0.000	0.000	0.000
177	A	182	ALA	0	-0.081	-0.037	28.415	-0.004	-0.004	0.000	0.000	0.000
178	A	183	GLY	0	0.009	0.004	24.635	-0.012	-0.012	0.000	0.000	0.000
179	A	184	ALA	0	-0.041	-0.022	22.777	-0.017	-0.017	0.000	0.000	0.000
180	A	185	ASP	-1	-0.769	-0.844	18.783	-0.153	-0.153	0.000	0.000	0.000
181	A	186	MET	0	-0.043	-0.023	17.484	0.018	0.018	0.000	0.000	0.000
182	A	187	ILE	0	0.018	0.011	23.010	-0.012	-0.012	0.000	0.000	0.000
183	A	188	PHE	0	0.003	-0.014	24.740	0.008	0.008	0.000	0.000	0.000
184	A	189	PRO	0	-0.018	0.005	27.197	-0.005	-0.005	0.000	0.000	0.000
185	A	190	GLU	-1	-0.735	-0.866	29.771	-0.051	-0.051	0.000	0.000	0.000
186	A	191	ALA	0	-0.046	-0.024	32.297	0.004	0.004	0.000	0.000	0.000
187	A	192	MET	0	-0.040	0.014	32.708	0.003	0.003	0.000	0.000	0.000
188	A	193	LYS	1	0.844	0.888	35.593	0.016	0.016	0.000	0.000	0.000
189	A	194	THR	0	-0.061	-0.034	37.703	0.003	0.003	0.000	0.000	0.000
190	A	195	LEU	0	0.060	0.016	34.761	-0.001	-0.001	0.000	0.000	0.000
191	A	196	ASP	-1	-0.875	-0.939	35.869	0.004	0.004	0.000	0.000	0.000
192	A	197	ASP	-1	-0.742	-0.852	36.245	-0.011	-0.011	0.000	0.000	0.000
193	A	198	TYR	0	0.045	0.002	30.177	-0.003	-0.003	0.000	0.000	0.000
194	A	199	ARG	1	0.847	0.939	32.638	-0.025	-0.025	0.000	0.000	0.000
195	A	200	ARG	1	0.810	0.895	34.387	0.006	0.006	0.000	0.000	0.000
196	A	201	PHE	0	0.046	0.014	31.267	-0.001	-0.001	0.000	0.000	0.000
197	A	202	LYS	1	0.788	0.892	25.710	-0.020	-0.020	0.000	0.000	0.000
198	A	203	GLU	-1	-0.876	-0.929	30.972	0.020	0.020	0.000	0.000	0.000
199	A	204	ALA	0	-0.021	-0.009	33.598	0.001	0.001	0.000	0.000	0.000
200	A	205	VAL	0	0.011	0.000	28.742	-0.002	-0.002	0.000	0.000	0.000
201	A	206	LYS	1	0.794	0.915	29.348	-0.019	-0.019	0.000	0.000	0.000
202	A	207	VAL	0	-0.008	-0.007	24.500	0.009	0.009	0.000	0.000	0.000
203	A	208	PRO	0	-0.048	-0.037	20.929	0.005	0.005	0.000	0.000	0.000
204	A	209	ILE	0	-0.012	-0.005	23.941	-0.013	-0.013	0.000	0.000	0.000
205	A	210	LEU	0	-0.017	-0.007	21.905	0.007	0.007	0.000	0.000	0.000
206	A	211	ALA	0	0.030	0.008	25.286	-0.001	-0.001	0.000	0.000	0.000
207	A	212	ASN	0	0.003	-0.015	26.717	0.001	0.001	0.000	0.000	0.000
208	A	213	LEU	0	-0.017	0.008	27.005	0.002	0.002	0.000	0.000	0.000
209	A	214	THR	0	-0.011	-0.020	29.334	0.000	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.770	-0.887	29.873	-0.027	-0.027	0.000	0.000	0.000
211	A	216	PHE	0	-0.099	-0.073	33.125	-0.004	-0.004	0.000	0.000	0.000
212	A	217	GLY	0	0.038	0.044	35.315	-0.002	-0.002	0.000	0.000	0.000
213	A	218	SER	0	-0.022	-0.028	36.288	0.002	0.002	0.000	0.000	0.000
214	A	219	THR	0	-0.019	0.002	32.549	0.002	0.002	0.000	0.000	0.000
215	A	220	PRO	0	-0.010	0.006	35.455	0.000	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.026	-0.010	31.577	-0.001	-0.001	0.000	0.000	0.000
217	A	222	PHE	0	-0.045	-0.024	32.177	0.003	0.003	0.000	0.000	0.000
218	A	223	THR	0	0.000	-0.036	31.164	0.002	0.002	0.000	0.000	0.000
219	A	224	LEU	0	0.020	0.002	24.670	-0.002	-0.002	0.000	0.000	0.000
220	A	225	ASP	-1	-0.877	-0.941	28.648	0.060	0.060	0.000	0.000	0.000
221	A	226	GLU	-1	-0.839	-0.885	31.150	0.018	0.018	0.000	0.000	0.000
222	A	227	LEU	0	0.006	0.000	27.558	-0.002	-0.002	0.000	0.000	0.000
223	A	228	LYS	1	0.899	0.947	25.741	-0.087	-0.087	0.000	0.000	0.000
224	A	229	GLY	0	-0.004	0.009	29.382	0.002	0.002	0.000	0.000	0.000
225	A	230	ALA	0	-0.018	-0.016	31.760	-0.001	-0.001	0.000	0.000	0.000
226	A	231	ASN	0	-0.068	-0.037	29.250	0.002	0.002	0.000	0.000	0.000
227	A	232	VAL	0	0.009	0.010	26.038	-0.002	-0.002	0.000	0.000	0.000
228	A	233	ASP	-1	-0.745	-0.848	22.399	0.028	0.028	0.000	0.000	0.000
229	A	234	ILE	0	-0.016	-0.012	19.381	0.007	0.007	0.000	0.000	0.000
230	A	235	ALA	0	0.010	0.006	22.603	-0.005	-0.005	0.000	0.000	0.000
231	A	236	LEU	0	-0.005	0.000	21.250	0.001	0.001	0.000	0.000	0.000
232	A	237	TYR	0	0.010	-0.009	23.206	-0.003	-0.003	0.000	0.000	0.000
233	A	238	CYS	0	-0.009	0.004	23.771	-0.004	-0.004	0.000	0.000	0.000
234	A	239	CYS	0	-0.020	-0.034	24.523	-0.011	-0.011	0.000	0.000	0.000
235	A	240	GLY	0	0.028	0.031	26.915	-0.001	-0.001	0.000	0.000	0.000
236	A	241	ALA	0	0.015	0.003	24.359	0.002	0.002	0.000	0.000	0.000
237	A	242	TYR	0	0.064	0.011	25.544	0.002	0.002	0.000	0.000	0.000
238	A	243	ARG	1	0.831	0.914	27.440	0.038	0.038	0.000	0.000	0.000
239	A	244	ALA	0	-0.009	0.002	29.367	0.002	0.002	0.000	0.000	0.000
240	A	245	MET	0	-0.011	0.002	24.962	0.001	0.001	0.000	0.000	0.000
241	A	246	ASN	0	0.025	0.006	29.869	0.000	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.968	0.989	32.126	0.017	0.017	0.000	0.000	0.000
243	A	248	ALA	0	-0.005	-0.001	32.085	0.002	0.002	0.000	0.000	0.000
244	A	249	ALA	0	0.009	0.002	32.148	0.001	0.001	0.000	0.000	0.000
245	A	250	LEU	0	-0.026	-0.002	34.156	0.000	0.000	0.000	0.000	0.000
246	A	251	ASN	0	0.041	0.022	37.503	0.002	0.002	0.000	0.000	0.000
247	A	252	PHE	0	-0.012	0.008	36.033	0.002	0.002	0.000	0.000	0.000
248	A	253	TYR	0	0.009	-0.004	33.967	0.001	0.001	0.000	0.000	0.000
249	A	254	GLU	-1	-0.931	-0.973	39.817	-0.020	-0.020	0.000	0.000	0.000
250	A	255	THR	0	-0.045	-0.044	40.823	0.001	0.001	0.000	0.000	0.000
251	A	256	VAL	0	-0.026	-0.001	40.005	0.001	0.001	0.000	0.000	0.000
252	A	257	ARG	1	0.887	0.945	43.127	0.026	0.026	0.000	0.000	0.000
253	A	258	ARG	1	0.805	0.877	45.425	0.013	0.013	0.000	0.000	0.000
254	A	259	ASP	-1	-0.786	-0.871	45.973	-0.011	-0.011	0.000	0.000	0.000
255	A	260	GLY	0	-0.021	0.002	47.274	0.001	0.001	0.000	0.000	0.000
256	A	261	THR	0	-0.044	-0.032	43.904	0.000	0.000	0.000	0.000	0.000
257	A	262	GLN	0	0.102	0.046	38.936	0.002	0.002	0.000	0.000	0.000
258	A	263	LYS	1	0.910	0.954	40.722	0.008	0.008	0.000	0.000	0.000
259	A	264	ALA	0	0.042	0.018	42.370	0.002	0.002	0.000	0.000	0.000
260	A	265	ALA	0	0.047	0.030	38.201	0.001	0.001	0.000	0.000	0.000
261	A	266	VAL	0	-0.003	-0.002	37.050	0.000	0.000	0.000	0.000	0.000
262	A	267	PRO	0	-0.031	-0.017	36.368	0.001	0.001	0.000	0.000	0.000
263	A	268	THR	0	-0.079	-0.046	35.159	0.001	0.001	0.000	0.000	0.000
264	A	269	MET	0	-0.043	-0.001	32.403	-0.003	-0.003	0.000	0.000	0.000
265	A	270	GLN	0	0.031	0.029	24.843	0.005	0.005	0.000	0.000	0.000
266	A	271	THR	0	-0.011	-0.025	29.603	-0.003	-0.003	0.000	0.000	0.000
267	A	272	ARG	1	0.990	0.965	28.156	0.014	0.014	0.000	0.000	0.000
268	A	273	ALA	0	0.025	0.028	26.956	-0.002	-0.002	0.000	0.000	0.000
269	A	274	GLN	0	0.122	0.072	25.301	-0.004	-0.004	0.000	0.000	0.000
270	A	275	LEU	0	-0.023	-0.008	22.952	0.000	0.000	0.000	0.000	0.000
271	A	276	TYR	0	-0.034	-0.021	22.296	-0.009	-0.009	0.000	0.000	0.000
272	A	277	ASP	-1	-0.890	-0.936	21.235	0.042	0.042	0.000	0.000	0.000
273	A	278	TYR	0	-0.022	-0.020	19.004	0.008	0.008	0.000	0.000	0.000
274	A	279	LEU	0	-0.062	-0.031	17.582	-0.010	-0.010	0.000	0.000	0.000
275	A	280	GLY	0	0.014	0.014	16.678	-0.010	-0.010	0.000	0.000	0.000
276	A	281	TYR	0	-0.096	-0.057	17.751	-0.002	-0.002	0.000	0.000	0.000
277	A	282	TYR	0	0.048	0.005	20.442	-0.006	-0.006	0.000	0.000	0.000
278	A	283	ALA	0	0.021	0.024	15.651	0.005	0.005	0.000	0.000	0.000
279	A	284	TYR	0	-0.044	-0.022	15.324	-0.013	-0.013	0.000	0.000	0.000
280	A	285	GLU	-1	-0.875	-0.940	18.543	-0.001	-0.001	0.000	0.000	0.000
281	A	286	GLU	-1	-0.898	-0.951	18.849	0.070	0.070	0.000	0.000	0.000
282	A	287	LYS	1	0.825	0.913	13.999	-0.025	-0.025	0.000	0.000	0.000
283	A	288	LEU	0	-0.015	-0.016	18.161	-0.008	-0.008	0.000	0.000	0.000
284	A	289	ASP	-1	-0.843	-0.900	21.040	0.025	0.025	0.000	0.000	0.000
285	A	290	GLN	0	0.031	0.008	16.639	0.008	0.008	0.000	0.000	0.000
286	A	291	LEU	0	-0.088	-0.033	16.019	0.000	0.000	0.000	0.000	0.000
287	A	292	PHE	0	-0.051	-0.027	19.924	-0.010	-0.010	0.000	0.000	0.000
288	A	293	ASN	0	-0.042	-0.019	23.820	-0.004	-0.004	0.000	0.000	0.000
289	A	294	GLN	0	-0.059	-0.034	26.157	0.002	0.002	0.000	0.000	0.000
290	A	295	GLY	0	-0.022	0.005	28.974	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)