FMO DATABASE

FMODB ID: K96Z3

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	OptHSide
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	-3672887.538771
FMO2-HF: Nuclear repulsion	3562930.714218
FMO2-HF: Total energy	-109956.824553
FMO2-MP2: Total energy	-110274.146717

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.
-2.378	-0.0060000000000004	0.023	-1.085	-1.31	-0.001

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 : -0.023 / q_NPA : -0.024

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	8	SER	0	0.042	0.015	3.553	-2.187	-0.093	0.017	-1.038	-1.072	-0.001
4	A	9	ALA	0	0.046	0.022	5.648	0.444	0.444	0.000	0.000	0.000	0.000
5	A	10	GLY	0	0.070	0.029	7.781	0.188	0.188	0.000	0.000	0.000	0.000
6	A	11	ALA	0	-0.011	0.001	8.101	0.145	0.145	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.852	0.920	3.598	-0.207	0.071	0.006	-0.047	-0.238	0.000
8	A	13	PHE	0	0.031	0.016	8.676	0.088	0.088	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.790	0.858	12.151	0.160	0.160	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.025	-0.005	10.791	0.033	0.033	0.000	0.000	0.000	0.000
11	A	16	ALA	0	0.000	-0.006	12.539	0.029	0.029	0.000	0.000	0.000	0.000
12	A	17	VAL	0	0.006	0.001	14.044	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	18	ALA	0	-0.034	-0.010	16.110	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	19	ALA	0	-0.043	-0.014	15.352	0.008	0.008	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.851	-0.911	17.359	0.142	0.142	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.050	0.020	19.600	-0.030	-0.030	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.024	-0.024	22.813	0.004	0.004	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.001	0.008	16.264	0.008	0.008	0.000	0.000	0.000	0.000
19	A	24	GLN	0	-0.002	0.007	20.381	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.014	0.004	17.468	0.005	0.005	0.000	0.000	0.000	0.000
21	A	26	VAL	0	-0.005	-0.001	18.844	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	27	GLY	0	0.014	0.010	19.059	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	28	ALA	0	-0.067	-0.034	18.132	0.012	0.012	0.000	0.000	0.000	0.000
24	A	29	ILE	0	0.014	0.002	20.184	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	30	THR	0	-0.004	-0.006	20.503	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.080	0.030	16.160	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	TYR	0	0.015	0.000	16.535	0.007	0.007	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.010	0.008	18.670	0.015	0.015	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.043	0.019	14.744	0.016	0.016	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.860	0.928	12.285	0.061	0.061	0.000	0.000	0.000	0.000
31	A	36	MET	0	-0.050	-0.005	15.593	0.024	0.024	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.017	0.009	16.939	0.018	0.018	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.791	-0.902	10.341	0.034	0.034	0.000	0.000	0.000	0.000
34	A	39	ALA	0	-0.038	-0.014	14.877	0.034	0.034	0.000	0.000	0.000	0.000
35	A	40	VAL	0	-0.058	-0.030	17.153	0.014	0.014	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.006	0.013	16.916	0.006	0.006	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.061	-0.022	17.000	0.018	0.018	0.000	0.000	0.000	0.000
38	A	43	LYS	1	0.920	0.935	13.486	-0.203	-0.203	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.009	-0.001	12.629	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.007	0.007	13.237	0.010	0.010	0.000	0.000	0.000	0.000
41	A	46	TYR	0	-0.009	-0.025	15.871	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.010	0.007	18.004	0.006	0.006	0.000	0.000	0.000	0.000
43	A	48	SER	0	0.020	0.007	19.686	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	49	GLY	0	0.090	0.037	23.390	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	50	GLY	0	0.078	0.034	25.400	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	51	GLY	0	-0.065	-0.030	25.533	0.004	0.004	0.000	0.000	0.000	0.000
47	A	52	VAL	0	0.048	0.019	22.734	0.002	0.002	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.013	0.009	25.479	0.001	0.001	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.001	0.002	29.104	0.003	0.003	0.000	0.000	0.000	0.000
50	A	55	ASN	0	-0.094	-0.063	26.780	0.009	0.009	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.038	-0.037	24.021	0.006	0.006	0.000	0.000	0.000	0.000
52	A	57	LEU	0	-0.048	-0.017	27.041	0.000	0.000	0.000	0.000	0.000	0.000
53	A	58	GLY	0	-0.016	0.024	30.004	0.004	0.004	0.000	0.000	0.000	0.000
54	A	59	ILE	0	-0.061	-0.043	31.620	0.005	0.005	0.000	0.000	0.000	0.000
55	A	60	PRO	0	-0.028	-0.025	32.880	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.855	-0.924	30.817	-0.078	-0.078	0.000	0.000	0.000	0.000
57	A	62	LEU	0	-0.091	-0.066	32.942	0.004	0.004	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.027	0.019	31.872	0.001	0.001	0.000	0.000	0.000	0.000
59	A	64	ILE	0	-0.068	-0.027	32.885	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.021	0.011	26.720	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	66	THR	0	-0.021	-0.032	27.232	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	67	MET	0	0.001	0.010	21.050	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	68	ASP	-1	-0.880	-0.960	22.204	-0.208	-0.208	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.826	-0.873	22.346	-0.137	-0.137	0.000	0.000	0.000	0.000
65	A	70	VAL	0	0.017	-0.001	20.154	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.006	0.011	17.228	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	72	VAL	0	-0.031	-0.003	17.478	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	73	ASP	-1	-0.817	-0.886	17.948	-0.160	-0.160	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.004	-0.004	15.641	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	75	ASN	0	-0.035	-0.030	13.223	-0.071	-0.071	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.846	0.928	12.992	0.148	0.148	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.017	-0.019	13.401	0.004	0.004	0.000	0.000	0.000	0.000
73	A	78	THR	0	-0.009	-0.001	9.343	0.046	0.046	0.000	0.000	0.000	0.000
74	A	79	ASN	0	-0.028	-0.011	8.918	-0.130	-0.130	0.000	0.000	0.000	0.000
75	A	80	ALA	0	-0.032	0.002	10.110	0.018	0.018	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.045	-0.021	10.295	0.066	0.066	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.020	-0.022	4.939	0.113	0.113	0.000	0.000	0.000	0.000
78	A	83	LEU	0	-0.016	0.015	6.771	0.087	0.087	0.000	0.000	0.000	0.000
79	A	84	PRO	0	-0.036	-0.003	9.075	-0.099	-0.099	0.000	0.000	0.000	0.000
80	A	85	LEU	0	0.002	0.000	10.241	0.053	0.053	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.015	-0.002	13.201	-0.036	-0.036	0.000	0.000	0.000	0.000
82	A	87	VAL	0	-0.012	-0.019	16.129	0.011	0.011	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.834	-0.923	18.770	-0.099	-0.099	0.000	0.000	0.000	0.000
84	A	89	ILE	0	-0.029	-0.023	20.541	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.865	-0.922	23.562	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.052	-0.028	27.138	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	GLY	0	0.029	0.010	25.266	0.000	0.000	0.000	0.000	0.000	0.000
88	A	93	TRP	0	-0.028	-0.017	22.797	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	94	GLY	0	-0.003	-0.012	28.550	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.033	0.024	30.362	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.070	0.028	28.936	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	97	PHE	0	0.013	-0.005	27.398	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	98	ASN	0	-0.030	-0.013	26.446	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.071	0.052	24.571	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	100	ALA	0	0.041	0.018	22.985	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	101	ARG	1	0.858	0.933	21.497	0.180	0.180	0.000	0.000	0.000	0.000
97	A	102	THR	0	0.033	0.004	20.709	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	103	ILE	0	0.014	0.018	17.936	-0.027	-0.027	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.946	0.972	16.898	0.217	0.217	0.000	0.000	0.000	0.000
100	A	105	SER	0	-0.072	-0.048	15.883	-0.052	-0.052	0.000	0.000	0.000	0.000
101	A	106	PHE	0	0.030	-0.007	15.379	-0.037	-0.037	0.000	0.000	0.000	0.000
102	A	107	ILE	0	0.028	0.035	11.678	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	108	LYS	1	0.918	0.963	11.153	0.362	0.362	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.032	-0.006	10.769	-0.071	-0.071	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.010	0.002	8.677	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.039	-0.013	9.372	0.013	0.013	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.016	-0.016	10.853	-0.089	-0.089	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.012	-0.005	11.823	0.032	0.032	0.000	0.000	0.000	0.000
109	A	114	VAL	0	0.011	0.002	15.618	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	115	HIS	0	0.024	0.008	18.731	0.022	0.022	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.008	0.024	22.491	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.772	-0.897	25.409	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.728	-0.838	28.969	-0.056	-0.056	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.042	0.043	31.961	0.009	0.009	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.012	-0.003	33.695	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.026	0.015	33.976	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	122	GLN	0	-0.053	-0.030	34.906	0.006	0.006	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.978	1.005	37.200	0.062	0.062	0.000	0.000	0.000	0.000
119	A	124	ARG	1	0.986	0.983	40.648	0.043	0.043	0.000	0.000	0.000	0.000
120	A	125	CYS	0	0.035	0.012	42.477	0.000	0.000	0.000	0.000	0.000	0.000
121	A	126	GLY	0	0.031	0.005	43.066	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	HIS	0	-0.110	-0.051	42.510	0.003	0.003	0.000	0.000	0.000	0.000
123	A	128	ARG	1	0.998	0.996	43.506	0.036	0.036	0.000	0.000	0.000	0.000
124	A	129	PRO	0	-0.006	0.007	39.546	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	130	GLY	0	0.015	-0.007	39.062	0.003	0.003	0.000	0.000	0.000	0.000
126	A	131	LYS	1	0.862	0.943	32.336	0.056	0.056	0.000	0.000	0.000	0.000
127	A	132	GLU	-1	-0.942	-0.976	37.703	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	133	CYS	0	-0.013	0.012	35.383	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	134	VAL	0	0.011	0.009	34.581	0.002	0.002	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.008	-0.023	37.563	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	ALA	0	0.083	0.048	35.852	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.010	-0.006	34.987	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	138	GLU	-1	-0.853	-0.925	34.386	-0.081	-0.081	0.000	0.000	0.000	0.000
134	A	139	MET	0	-0.003	0.019	27.985	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	140	VAL	0	0.013	0.010	30.358	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	141	ASP	-1	-0.846	-0.912	30.272	-0.081	-0.081	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.747	0.863	28.410	0.075	0.075	0.000	0.000	0.000	0.000
138	A	143	ILE	0	-0.017	-0.010	25.209	-0.014	-0.014	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.886	0.945	25.348	0.062	0.062	0.000	0.000	0.000	0.000
140	A	145	ALA	0	-0.030	-0.012	26.046	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.006	-0.008	22.260	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	147	VAL	0	-0.019	-0.026	21.353	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	148	ASP	-1	-0.973	-0.966	21.329	-0.177	-0.177	0.000	0.000	0.000	0.000
144	A	149	ALA	0	-0.056	-0.029	21.258	-0.018	-0.018	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.819	0.920	16.141	0.154	0.154	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.012	0.000	13.870	0.018	0.018	0.000	0.000	0.000	0.000
147	A	152	ASP	-1	-0.865	-0.911	9.981	-0.714	-0.714	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.892	-0.961	13.682	-0.136	-0.136	0.000	0.000	0.000	0.000
149	A	154	THR	0	-0.070	-0.048	10.671	0.018	0.018	0.000	0.000	0.000	0.000
150	A	155	PHE	0	0.001	0.006	12.204	0.040	0.040	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.017	-0.003	13.624	0.047	0.047	0.000	0.000	0.000	0.000
152	A	157	ILE	0	-0.020	-0.013	16.590	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	158	MET	0	-0.019	0.004	19.890	0.020	0.020	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.008	0.009	22.372	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	160	ARG	1	0.815	0.899	26.088	0.075	0.075	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.045	-0.060	28.206	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	162	ASP	-1	-0.861	-0.951	32.011	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	163	ALA	0	0.002	0.011	34.728	0.003	0.003	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.025	-0.012	36.722	0.003	0.003	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.024	-0.010	38.274	0.003	0.003	0.000	0.000	0.000	0.000
161	A	166	ALA	0	-0.024	-0.012	40.195	0.001	0.001	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.816	-0.879	40.033	-0.033	-0.033	0.000	0.000	0.000	0.000
163	A	168	GLY	0	-0.003	0.010	42.340	0.002	0.002	0.000	0.000	0.000	0.000
164	A	169	ILE	0	-0.019	-0.030	37.191	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.826	-0.922	38.629	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	171	ALA	0	0.054	0.042	39.762	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.017	-0.015	35.727	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	173	ILE	0	-0.012	-0.003	35.137	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.921	-0.963	35.357	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	175	ARG	1	0.709	0.822	34.452	0.039	0.039	0.000	0.000	0.000	0.000
171	A	176	ALA	0	0.006	-0.002	31.242	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	177	ILE	0	0.028	0.019	30.947	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	178	ALA	0	0.039	0.024	32.137	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	179	TYR	0	-0.110	-0.096	28.747	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	180	VAL	0	0.014	-0.002	26.930	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.975	-0.970	27.711	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	182	ALA	0	-0.083	-0.042	28.869	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.010	0.001	24.970	-0.012	-0.012	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.067	-0.025	23.261	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	185	ASP	-1	-0.748	-0.851	19.258	-0.113	-0.113	0.000	0.000	0.000	0.000
181	A	186	MET	0	-0.044	-0.027	17.733	0.018	0.018	0.000	0.000	0.000	0.000
182	A	187	ILE	0	0.021	0.011	23.314	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.013	-0.014	24.912	0.009	0.009	0.000	0.000	0.000	0.000
184	A	189	PRO	0	-0.045	-0.012	27.135	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	190	GLU	-1	-0.762	-0.881	30.164	-0.034	-0.034	0.000	0.000	0.000	0.000
186	A	191	ALA	0	-0.068	-0.024	32.278	0.003	0.003	0.000	0.000	0.000	0.000
187	A	192	MET	0	-0.031	0.017	33.194	0.001	0.001	0.000	0.000	0.000	0.000
188	A	193	LYS	1	0.876	0.905	35.923	0.007	0.007	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.028	-0.019	38.517	0.003	0.003	0.000	0.000	0.000	0.000
190	A	195	LEU	0	0.054	0.011	34.692	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	ASP	-1	-0.921	-0.960	35.786	0.016	0.016	0.000	0.000	0.000	0.000
192	A	197	ASP	-1	-0.786	-0.883	36.659	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	198	TYR	0	0.036	0.001	30.388	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.900	0.966	32.941	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.846	0.923	34.553	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	PHE	0	0.053	0.019	31.439	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.817	0.901	25.781	-0.039	-0.039	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.944	-0.955	31.162	0.031	0.031	0.000	0.000	0.000	0.000
199	A	204	ALA	0	0.002	-0.001	33.905	0.001	0.001	0.000	0.000	0.000	0.000
200	A	205	VAL	0	-0.005	-0.005	28.992	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	206	LYS	1	0.799	0.907	29.602	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	207	VAL	0	0.014	0.023	24.696	0.006	0.006	0.000	0.000	0.000	0.000
203	A	208	PRO	0	-0.060	-0.044	21.116	0.002	0.002	0.000	0.000	0.000	0.000
204	A	209	ILE	0	-0.006	-0.007	24.020	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.031	-0.018	21.985	0.007	0.007	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.035	0.009	25.358	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	212	ASN	0	-0.017	-0.015	26.875	0.002	0.002	0.000	0.000	0.000	0.000
208	A	213	LEU	0	-0.025	-0.001	27.294	0.001	0.001	0.000	0.000	0.000	0.000
209	A	214	THR	0	-0.005	-0.004	29.046	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.804	-0.902	30.260	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	216	PHE	0	-0.084	-0.067	33.537	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.039	0.044	35.777	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.031	-0.026	36.718	0.001	0.001	0.000	0.000	0.000	0.000
214	A	219	THR	0	-0.011	-0.015	32.890	0.002	0.002	0.000	0.000	0.000	0.000
215	A	220	PRO	0	0.002	0.022	35.971	0.000	0.000	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.029	-0.018	31.804	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	PHE	0	-0.026	-0.010	32.077	0.003	0.003	0.000	0.000	0.000	0.000
218	A	223	THR	0	-0.005	-0.032	31.302	0.002	0.002	0.000	0.000	0.000	0.000
219	A	224	LEU	0	0.037	0.000	24.683	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	225	ASP	-1	-0.907	-0.947	28.822	0.070	0.070	0.000	0.000	0.000	0.000
221	A	226	GLU	-1	-0.843	-0.896	31.414	0.027	0.027	0.000	0.000	0.000	0.000
222	A	227	LEU	0	0.006	-0.007	27.858	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	228	LYS	1	0.911	0.953	25.943	-0.101	-0.101	0.000	0.000	0.000	0.000
224	A	229	GLY	0	-0.017	0.008	29.391	0.001	0.001	0.000	0.000	0.000	0.000
225	A	230	ALA	0	-0.039	-0.029	32.161	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	231	ASN	0	-0.069	-0.043	29.360	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	VAL	0	0.030	0.027	26.269	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.765	-0.858	22.416	0.049	0.049	0.000	0.000	0.000	0.000
229	A	234	ILE	0	-0.006	-0.002	19.563	0.009	0.009	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.011	0.017	22.785	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.007	0.002	21.467	0.001	0.001	0.000	0.000	0.000	0.000
232	A	237	TYR	0	0.003	-0.012	23.284	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	238	CYS	0	0.022	0.004	23.598	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	239	CYS	0	-0.014	-0.027	24.616	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.041	0.041	27.053	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.010	-0.002	24.064	0.000	0.000	0.000	0.000	0.000	0.000
237	A	242	TYR	0	0.079	0.016	25.700	0.002	0.002	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.858	0.934	27.405	0.027	0.027	0.000	0.000	0.000	0.000
239	A	244	ALA	0	-0.015	-0.007	29.123	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	MET	0	-0.026	-0.005	24.681	0.000	0.000	0.000	0.000	0.000	0.000
241	A	246	ASN	0	0.026	-0.003	29.778	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	LYS	1	0.951	0.986	32.308	0.011	0.011	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.019	0.006	32.199	0.001	0.001	0.000	0.000	0.000	0.000
244	A	249	ALA	0	0.009	0.011	32.348	0.001	0.001	0.000	0.000	0.000	0.000
245	A	250	LEU	0	-0.009	0.003	34.341	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	ASN	0	0.019	0.009	37.470	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	PHE	0	-0.023	-0.008	36.283	0.002	0.002	0.000	0.000	0.000	0.000
248	A	253	TYR	0	0.026	-0.001	33.958	0.001	0.001	0.000	0.000	0.000	0.000
249	A	254	GLU	-1	-0.918	-0.960	39.854	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	255	THR	0	-0.076	-0.045	41.130	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	VAL	0	0.002	0.009	40.266	0.001	0.001	0.000	0.000	0.000	0.000
252	A	257	ARG	1	0.891	0.947	43.387	0.024	0.024	0.000	0.000	0.000	0.000
253	A	258	ARG	1	0.778	0.862	45.166	0.011	0.011	0.000	0.000	0.000	0.000
254	A	259	ASP	-1	-0.786	-0.868	46.247	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	260	GLY	0	-0.019	0.009	47.325	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	THR	0	-0.051	-0.035	44.746	0.000	0.000	0.000	0.000	0.000	0.000
257	A	262	GLN	0	0.113	0.054	38.825	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	LYS	1	0.916	0.963	41.055	0.007	0.007	0.000	0.000	0.000	0.000
259	A	264	ALA	0	0.043	0.006	42.037	0.002	0.002	0.000	0.000	0.000	0.000
260	A	265	ALA	0	0.038	0.022	38.467	0.002	0.002	0.000	0.000	0.000	0.000
261	A	266	VAL	0	-0.009	-0.002	37.117	0.000	0.000	0.000	0.000	0.000	0.000
262	A	267	PRO	0	-0.020	-0.017	36.100	0.001	0.001	0.000	0.000	0.000	0.000
263	A	268	THR	0	-0.086	-0.040	35.155	0.001	0.001	0.000	0.000	0.000	0.000
264	A	269	MET	0	-0.041	-0.004	32.344	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	270	GLN	0	0.037	0.024	24.536	0.008	0.008	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.005	-0.010	29.746	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	272	ARG	1	1.011	0.982	28.321	0.014	0.014	0.000	0.000	0.000	0.000
268	A	273	ALA	0	0.043	0.019	26.941	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	274	GLN	0	0.052	0.028	25.686	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	275	LEU	0	0.004	-0.002	23.215	0.001	0.001	0.000	0.000	0.000	0.000
271	A	276	TYR	0	-0.043	-0.027	22.319	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.893	-0.929	21.175	0.044	0.044	0.000	0.000	0.000	0.000
273	A	278	TYR	0	-0.016	-0.018	18.867	0.007	0.007	0.000	0.000	0.000	0.000
274	A	279	LEU	0	-0.069	-0.033	17.624	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	280	GLY	0	0.003	0.013	16.359	-0.014	-0.014	0.000	0.000	0.000	0.000
276	A	281	TYR	0	-0.031	-0.019	17.378	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	282	TYR	0	0.046	0.004	20.342	-0.008	-0.008	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.016	0.020	15.638	0.005	0.005	0.000	0.000	0.000	0.000
279	A	284	TYR	0	-0.046	-0.027	14.830	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	GLU	-1	-0.893	-0.958	18.394	-0.009	-0.009	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.934	-0.951	18.663	0.052	0.052	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.809	0.906	13.569	0.007	0.007	0.000	0.000	0.000	0.000
283	A	288	LEU	0	0.014	-0.007	17.965	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	289	ASP	-1	-0.834	-0.894	20.776	0.014	0.014	0.000	0.000	0.000	0.000
285	A	290	GLN	0	0.031	0.002	16.217	0.005	0.005	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.095	-0.040	15.770	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	292	PHE	0	-0.049	-0.028	19.590	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	293	ASN	0	-0.073	-0.029	23.520	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	294	GLN	0	-0.041	-0.014	25.786	0.004	0.004	0.000	0.000	0.000	0.000
290	A	295	GLY	0	-0.009	0.005	28.440	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:6:LEU)