FMO DATABASE

FMODB ID: NN75Q

Calculation Name: 2I5G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I5G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HTG8

Base Structure: X-ray

Registration Date: 2023-09-23

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	325
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5199426.026599
FMO2-HF: Nuclear repulsion	5071765.1731
FMO2-HF: Total energy	-127660.853499
FMO2-MP2: Total energy	-128030.660056

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:2:LEU)

Summations of interaction energy for fragment #1(A:2: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.
-9.473	-2.011	0.89	-3.96	-4.392	-0.015

Interaction energy analysis for fragmet #1(A:2:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.013

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	4	PRO	0	0.036	0.011	3.805	-2.663	-0.368	-0.015	-1.243	-1.037	0.007
4	A	5	ALA	0	-0.002	-0.012	5.317	0.775	0.775	0.000	0.000	0.000	0.000
5	A	6	GLU	-1	-0.829	-0.878	2.524	-9.374	-5.625	0.884	-2.334	-2.300	-0.021
6	A	7	LEU	0	-0.016	0.006	3.244	0.371	0.976	0.014	-0.155	-0.464	0.000
7	A	8	HIS	0	0.032	0.019	4.056	0.773	0.904	0.001	-0.028	-0.103	0.000
8	A	9	ALA	0	0.006	0.007	7.135	0.354	0.354	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.913	-0.937	5.244	0.710	0.710	0.000	0.000	0.000	0.000
10	A	11	SER	0	0.043	0.015	7.318	0.272	0.272	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.052	-0.015	9.234	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.003	0.020	12.553	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.033	-0.039	14.216	0.046	0.046	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.734	-0.842	17.882	-0.260	-0.260	0.000	0.000	0.000	0.000
15	A	16	GLY	0	0.015	-0.012	20.552	0.022	0.022	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.086	-0.054	23.558	0.020	0.020	0.000	0.000	0.000	0.000
17	A	18	ILE	0	0.015	0.030	22.259	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.037	-0.018	26.767	0.014	0.014	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.028	0.016	27.870	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.814	0.901	29.954	0.118	0.118	0.000	0.000	0.000	0.000
21	A	22	TRP	0	0.034	0.004	29.215	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.020	-0.018	30.547	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.825	0.867	27.691	0.137	0.137	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.888	-0.934	26.991	-0.205	-0.205	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.047	-0.017	25.557	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.014	-0.024	24.667	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.802	-0.901	23.162	-0.196	-0.196	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.694	-0.829	21.735	-0.327	-0.327	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.036	-0.020	20.291	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.828	0.927	16.658	0.258	0.258	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.829	0.940	17.113	0.301	0.301	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.018	0.020	15.872	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.017	-0.012	13.519	-0.068	-0.068	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.014	0.005	14.260	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.005	0.009	14.769	0.027	0.027	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.007	-0.003	17.063	0.038	0.038	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.040	0.018	19.993	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	39	ASN	0	0.009	0.011	22.715	0.022	0.022	0.000	0.000	0.000	0.000
39	A	40	CYS	0	-0.059	-0.018	25.975	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	41	THR	0	0.019	0.005	28.399	0.012	0.012	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.008	-0.001	31.779	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.015	-0.014	34.824	0.006	0.006	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.032	-0.009	36.384	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	45	TRP	0	0.041	0.004	38.453	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.838	-0.905	40.313	-0.071	-0.071	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.049	0.040	42.996	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.037	0.006	43.800	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	GLN	0	0.012	0.006	43.865	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.023	-0.014	44.294	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.043	0.019	38.796	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.013	0.002	39.847	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.028	-0.014	40.882	0.000	0.000	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.022	-0.012	37.411	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.014	0.031	36.023	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.069	-0.026	36.871	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.034	-0.027	38.302	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.002	-0.011	33.078	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	59	ASN	0	0.030	0.007	33.605	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.783	0.879	34.833	0.075	0.075	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.037	0.028	32.420	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	ILE	0	0.056	0.029	29.105	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.935	0.960	31.064	0.065	0.065	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.877	-0.919	33.260	-0.079	-0.079	0.000	0.000	0.000	0.000
64	A	65	ASN	0	-0.031	-0.012	28.989	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.059	0.040	28.191	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.840	-0.886	26.668	-0.132	-0.132	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.018	-0.003	23.795	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.007	-0.001	23.146	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	70	ILE	0	-0.019	-0.009	23.307	0.016	0.016	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.008	-0.004	25.859	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.022	0.003	23.531	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.847	0.923	26.737	0.055	0.055	0.000	0.000	0.000	0.000
73	A	74	SER	0	0.031	0.018	26.946	0.006	0.006	0.000	0.000	0.000	0.000
74	A	75	THR	0	0.036	-0.009	22.050	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.008	-0.003	21.872	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.771	-0.866	22.965	-0.062	-0.062	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.000	0.004	18.181	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.841	0.920	17.791	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.873	0.937	18.685	0.054	0.054	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.039	0.006	19.943	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.854	0.923	10.767	0.426	0.426	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.894	-0.934	16.209	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.039	-0.024	17.465	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	GLY	0	-0.025	0.005	17.221	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.812	0.893	18.239	0.118	0.118	0.000	0.000	0.000	0.000
86	A	87	THR	0	-0.014	-0.015	19.105	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	88	GLY	0	-0.020	-0.024	20.779	0.020	0.020	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.037	-0.034	22.804	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.014	0.002	25.350	0.013	0.013	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.013	-0.027	27.172	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.075	0.042	30.672	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.028	-0.018	31.643	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.018	-0.008	32.380	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	ASN	0	0.030	-0.018	35.136	0.004	0.004	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.062	0.051	38.661	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	HIS	0	-0.022	-0.008	40.506	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.032	0.038	40.562	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	PHE	0	-0.023	-0.038	38.427	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.869	-0.939	43.946	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.875	-0.934	47.185	-0.032	-0.032	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.059	-0.033	47.729	0.004	0.004	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.033	0.004	45.198	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.033	0.015	44.934	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	TYR	0	-0.021	-0.023	43.613	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.011	0.020	39.356	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.831	-0.913	39.539	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.009	0.000	40.351	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.015	-0.015	37.866	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.906	0.986	31.932	0.043	0.043	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.024	-0.012	35.696	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	LEU	0	-0.057	-0.024	37.271	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	GLY	0	-0.058	-0.035	33.081	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.032	0.001	31.926	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.023	0.004	30.254	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.016	-0.010	26.543	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.004	0.002	31.266	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.057	-0.005	33.534	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	119	MET	0	0.058	0.031	35.106	0.003	0.003	0.000	0.000	0.000	0.000
119	A	120	CYS	0	-0.070	-0.028	38.155	0.004	0.004	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.068	0.021	35.436	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.006	0.024	38.605	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.063	-0.051	41.027	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	GLN	0	-0.049	-0.021	44.053	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	ASN	0	-0.048	-0.026	42.135	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.026	0.021	45.923	0.002	0.002	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.004	0.012	42.153	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.108	0.047	43.600	0.002	0.002	0.000	0.000	0.000	0.000
128	A	129	THR	0	-0.037	-0.005	43.707	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.054	0.024	40.832	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	CYS	0	0.003	0.006	38.328	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.048	-0.024	37.945	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.849	-0.926	42.995	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.955	0.978	45.577	0.036	0.036	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.763	-0.898	42.957	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.045	-0.035	46.254	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.031	0.034	45.311	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.105	-0.053	42.355	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.038	-0.033	45.315	0.003	0.003	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.030	-0.002	47.431	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	PHE	0	0.058	0.028	46.762	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.049	0.001	44.732	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.801	0.887	43.604	0.024	0.024	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.929	-0.960	44.500	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.010	-0.004	41.153	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	VAL	0	-0.024	-0.012	38.718	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	ALA	0	-0.005	0.000	39.711	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.748	-0.842	40.952	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	149	MET	0	-0.020	-0.011	35.970	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.057	-0.018	36.406	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.735	0.837	36.942	0.024	0.024	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.042	-0.022	37.158	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.047	0.035	34.149	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.076	-0.037	32.946	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.004	0.015	27.125	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	CYS	0	0.007	0.003	31.814	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.703	-0.835	30.789	-0.100	-0.100	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.004	-0.021	32.193	0.004	0.004	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.057	-0.017	30.366	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.068	-0.045	32.569	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.046	-0.011	35.909	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.027	0.023	37.705	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	SER	0	0.064	0.031	39.144	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.914	0.957	40.183	0.041	0.041	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.011	-0.009	41.436	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	SER	0	-0.040	-0.045	36.808	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.925	-0.965	38.003	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.803	-0.900	39.512	-0.028	-0.028	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.009	-0.014	36.709	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	ILE	0	-0.055	-0.020	34.351	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LEU	0	-0.036	-0.019	36.790	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	GLU	-1	-0.870	-0.905	39.683	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.024	-0.006	35.966	0.001	0.001	0.000	0.000	0.000	0.000
173	A	174	LYS	1	0.823	0.907	37.062	0.020	0.020	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.797	0.881	31.356	0.017	0.017	0.000	0.000	0.000	0.000
175	A	176	PRO	0	0.043	0.030	28.700	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	177	VAL	0	0.022	0.021	30.907	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	CYS	0	-0.053	-0.030	27.377	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	TYR	0	0.031	0.025	28.309	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.002	-0.040	26.286	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	181	HIS	1	0.844	0.916	25.468	0.106	0.106	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.004	0.009	26.965	0.012	0.012	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.057	0.020	25.806	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.057	0.049	27.246	0.009	0.009	0.000	0.000	0.000	0.000
184	A	185	SER	0	0.032	-0.016	30.157	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	186	GLY	0	0.012	0.026	32.234	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	LEU	0	-0.095	-0.042	27.005	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.828	0.898	31.668	0.101	0.101	0.000	0.000	0.000	0.000
188	A	189	GLU	-1	-0.898	-0.933	34.137	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	190	HIS	0	-0.053	-0.036	35.439	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	PRO	0	0.063	0.029	36.977	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.786	0.894	30.227	0.114	0.114	0.000	0.000	0.000	0.000
192	A	193	ASN	0	-0.077	-0.032	32.113	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.882	0.959	31.581	0.080	0.080	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.026	0.006	32.694	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	196	ASP	-1	-0.788	-0.882	31.606	-0.072	-0.072	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.896	-0.961	32.658	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	198	GLU	-1	-0.839	-0.909	34.237	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.022	-0.020	28.171	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.876	0.913	29.996	0.024	0.024	0.000	0.000	0.000	0.000
200	A	201	PHE	0	0.029	0.018	31.488	0.006	0.006	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.018	0.000	29.617	0.005	0.005	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.017	0.033	27.584	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.845	-0.899	29.247	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	205	HIS	1	0.748	0.868	31.803	0.032	0.032	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.009	0.012	29.094	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	GLY	0	-0.004	-0.003	28.772	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.034	-0.024	20.420	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.005	-0.016	24.460	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.017	0.022	22.658	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	211	VAL	0	0.024	0.005	21.993	0.009	0.009	0.000	0.000	0.000	0.000
211	A	212	THR	0	-0.032	0.001	22.707	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	213	MET	0	-0.003	-0.001	21.098	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.005	-0.001	25.259	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.079	0.030	28.870	0.008	0.008	0.000	0.000	0.000	0.000
215	A	216	PRO	0	-0.059	-0.022	30.475	0.006	0.006	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.028	-0.014	30.690	0.010	0.010	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.086	0.059	26.181	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.805	0.887	27.900	0.137	0.137	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.858	0.903	27.150	0.176	0.176	0.000	0.000	0.000	0.000
220	A	221	GLY	0	0.015	0.026	31.259	0.003	0.003	0.000	0.000	0.000	0.000
221	A	222	ILE	0	-0.056	-0.033	30.206	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.882	-0.925	30.861	-0.136	-0.136	0.000	0.000	0.000	0.000
223	A	224	SER	0	-0.102	-0.064	26.565	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.043	-0.051	23.351	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.034	0.003	17.109	0.014	0.014	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.741	-0.868	18.427	-0.376	-0.376	0.000	0.000	0.000	0.000
227	A	228	ASP	-1	-0.784	-0.850	20.543	-0.176	-0.176	0.000	0.000	0.000	0.000
228	A	229	TYR	0	-0.033	-0.031	19.823	0.008	0.008	0.000	0.000	0.000	0.000
229	A	230	ALA	0	0.033	0.011	17.580	0.010	0.010	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.834	-0.896	19.264	-0.130	-0.130	0.000	0.000	0.000	0.000
231	A	232	ALA	0	0.014	0.003	22.082	0.019	0.019	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.026	-0.021	17.905	0.015	0.015	0.000	0.000	0.000	0.000
233	A	234	GLU	-1	-0.823	-0.909	17.723	-0.232	-0.232	0.000	0.000	0.000	0.000
234	A	235	TYR	0	-0.084	-0.067	20.661	0.020	0.020	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.020	-0.004	23.624	0.015	0.015	0.000	0.000	0.000	0.000
236	A	237	MET	0	-0.026	0.005	16.806	0.008	0.008	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.067	-0.027	21.937	0.022	0.022	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.058	-0.013	24.011	0.014	0.014	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.034	-0.020	23.975	0.010	0.010	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.048	0.037	22.534	0.012	0.012	0.000	0.000	0.000	0.000
241	A	242	GLU	-1	-0.813	-0.925	16.166	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.891	-0.928	18.462	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	244	ALA	0	-0.009	0.008	20.813	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	ILE	0	0.013	0.017	18.821	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.045	0.019	18.562	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	247	ILE	0	-0.018	0.013	16.844	0.005	0.005	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.076	0.047	19.867	0.017	0.017	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.071	-0.071	20.611	0.020	0.020	0.000	0.000	0.000	0.000
249	A	250	ASP	-1	-0.831	-0.941	23.283	-0.130	-0.130	0.000	0.000	0.000	0.000
250	A	251	PHE	0	0.001	0.011	20.738	0.013	0.013	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.021	0.006	26.377	0.009	0.009	0.000	0.000	0.000	0.000
252	A	253	GLN	0	-0.024	-0.027	24.692	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.069	0.028	28.930	0.005	0.005	0.000	0.000	0.000	0.000
254	A	255	HIS	0	0.007	0.022	32.039	0.014	0.014	0.000	0.000	0.000	0.000
255	A	256	GLY	0	0.040	0.011	34.666	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	257	HIS	0	0.012	-0.001	37.652	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	258	ASP	-1	-0.873	-0.938	40.653	-0.079	-0.079	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.008	-0.009	34.177	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	PHE	0	0.061	0.021	33.359	0.001	0.001	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.801	-0.863	38.881	-0.073	-0.073	0.000	0.000	0.000	0.000
261	A	262	TRP	0	-0.024	0.004	38.033	0.002	0.002	0.000	0.000	0.000	0.000
262	A	263	LEU	0	0.048	0.028	35.174	0.003	0.003	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.064	-0.028	39.728	0.003	0.003	0.000	0.000	0.000	0.000
264	A	265	HIS	1	0.817	0.919	41.862	0.070	0.070	0.000	0.000	0.000	0.000
265	A	266	ASP	-1	-0.682	-0.813	44.624	-0.055	-0.055	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.859	0.922	45.229	0.053	0.053	0.000	0.000	0.000	0.000
267	A	268	GLY	0	0.022	0.025	44.032	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.072	-0.051	44.760	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	270	ALA	0	-0.035	-0.003	48.176	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	ARG	1	0.836	0.891	49.006	0.048	0.048	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.771	0.838	42.697	0.072	0.072	0.000	0.000	0.000	0.000
272	A	273	LEU	0	0.003	0.011	43.407	0.002	0.002	0.000	0.000	0.000	0.000
273	A	274	THR	0	0.008	0.002	39.766	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	275	ASN	0	-0.012	-0.015	41.793	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	276	PHE	0	0.030	0.036	36.264	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	GLY	0	0.018	0.020	37.642	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.888	0.930	35.982	0.109	0.109	0.000	0.000	0.000	0.000
278	A	279	ILE	0	0.036	0.025	31.496	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.030	-0.013	29.546	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	281	ASN	0	-0.006	0.013	25.319	0.012	0.012	0.000	0.000	0.000	0.000
281	A	282	PRO	0	0.069	0.034	23.252	0.003	0.003	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.023	-0.009	23.907	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	284	GLY	0	0.044	0.016	20.369	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.005	0.005	17.492	-0.044	-0.044	0.000	0.000	0.000	0.000
285	A	286	ARG	1	0.891	0.935	20.799	0.237	0.237	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.044	-0.029	22.459	0.023	0.023	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.053	0.020	20.179	-0.030	-0.030	0.000	0.000	0.000	0.000
288	A	289	GLY	0	-0.013	-0.021	18.894	-0.039	-0.039	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.876	-0.937	17.426	-0.381	-0.381	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.001	-0.006	15.054	-0.040	-0.040	0.000	0.000	0.000	0.000
291	A	292	PRO	0	-0.022	-0.012	11.526	-0.024	-0.024	0.000	0.000	0.000	0.000
292	A	293	ASN	0	0.029	0.009	11.683	-0.195	-0.195	0.000	0.000	0.000	0.000
293	A	294	LEU	0	-0.046	-0.028	14.137	0.015	0.015	0.000	0.000	0.000	0.000
294	A	295	THR	0	-0.007	-0.035	7.846	0.069	0.069	0.000	0.000	0.000	0.000
295	A	296	GLU	-1	-0.925	-0.966	9.529	-1.013	-1.013	0.000	0.000	0.000	0.000
296	A	297	THR	0	-0.058	-0.026	10.492	0.087	0.087	0.000	0.000	0.000	0.000
297	A	298	LEU	0	0.055	0.008	12.522	0.046	0.046	0.000	0.000	0.000	0.000
298	A	299	LEU	0	0.001	0.016	5.138	0.043	0.043	0.000	0.000	0.000	0.000
299	A	300	LYS	1	0.738	0.884	9.794	0.604	0.604	0.000	0.000	0.000	0.000
300	A	301	ARG	1	0.780	0.848	11.521	0.384	0.384	0.000	0.000	0.000	0.000
301	A	302	GLY	0	-0.020	0.010	12.318	0.070	0.070	0.000	0.000	0.000	0.000
302	A	303	MET	0	-0.031	0.007	12.019	0.065	0.065	0.000	0.000	0.000	0.000
303	A	304	PRO	0	0.017	0.003	9.132	-0.095	-0.095	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.803	-0.920	3.727	0.025	0.707	0.006	-0.200	-0.488	-0.001
305	A	306	ARG	1	0.849	0.913	7.202	-0.165	-0.165	0.000	0.000	0.000	0.000
306	A	307	VAL	0	0.012	0.002	9.906	-0.020	-0.020	0.000	0.000	0.000	0.000
307	A	308	VAL	0	0.055	0.026	8.921	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	309	ARG	1	0.783	0.903	5.438	-0.090	-0.090	0.000	0.000	0.000	0.000
309	A	310	LYS	1	0.784	0.887	10.510	0.033	0.033	0.000	0.000	0.000	0.000
310	A	311	VAL	0	0.014	0.001	14.232	0.001	0.001	0.000	0.000	0.000	0.000
311	A	312	MET	0	-0.012	-0.002	10.945	0.024	0.024	0.000	0.000	0.000	0.000
312	A	313	GLY	0	0.038	0.008	13.776	0.004	0.004	0.000	0.000	0.000	0.000
313	A	314	GLU	-1	-0.914	-0.960	11.565	0.015	0.015	0.000	0.000	0.000	0.000
314	A	315	ASN	0	-0.055	-0.052	15.590	0.055	0.055	0.000	0.000	0.000	0.000
315	A	316	TRP	0	-0.031	-0.016	18.448	0.030	0.030	0.000	0.000	0.000	0.000
316	A	317	VAL	0	-0.033	-0.019	17.552	0.019	0.019	0.000	0.000	0.000	0.000
317	A	318	ARG	1	0.947	0.972	19.116	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	319	VAL	0	0.056	0.031	21.676	0.012	0.012	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.017	0.009	22.780	0.006	0.006	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.894	0.958	21.000	0.016	0.016	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.896	-0.931	25.530	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.002	-0.012	27.874	0.005	0.005	0.000	0.000	0.000	0.000
323	A	324	TRP	0	0.001	0.003	25.476	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	325	GLY	0	-0.079	0.003	29.976	0.002	0.002	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.966	-1.009	26.944	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LEU)