FMO DATABASE

FMODB ID: JL189

Calculation Name: 1AZZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AZZ

Chain ID: A

ChEMBL ID:

UniProt ID: P00771

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	223
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2541907.54818
FMO2-HF: Nuclear repulsion	2458372.182963
FMO2-HF: Total energy	-83535.365218
FMO2-MP2: Total energy	-83776.250647

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:16:ILE)

Summations of interaction energy for fragment #1(A:16:ILE)

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.
-32.85	-22.73	38.006	-17.73	-30.396	-0.122

Interaction energy analysis for fragmet #1(A:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.042 / q_NPA : -0.038

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	18	GLY	0	0.024	-0.005	3.639	-0.099	1.869	0.018	-0.834	-1.152	0.004
4	A	19	GLY	0	0.019	0.003	2.742	-0.580	0.072	0.240	-0.301	-0.590	0.001
5	A	20	VAL	0	-0.106	-0.050	3.596	-0.577	-0.616	-0.002	0.149	-0.108	0.000
6	A	21	GLU	-1	-0.868	-0.927	4.987	1.209	1.294	-0.001	-0.003	-0.082	0.000
7	A	22	ALA	0	0.019	0.015	6.682	-0.158	-0.158	0.000	0.000	0.000	0.000
8	A	23	VAL	0	-0.007	-0.009	8.365	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.049	0.026	11.522	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	25	ASN	0	0.007	-0.003	12.486	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.069	-0.038	10.930	-0.027	-0.027	0.000	0.000	0.000	0.000
12	A	27	TRP	0	-0.009	-0.014	7.777	-0.090	-0.090	0.000	0.000	0.000	0.000
13	A	28	PRO	0	0.001	0.002	10.928	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	29	HIS	0	0.024	0.020	9.643	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.035	-0.001	6.564	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	31	ALA	0	-0.005	-0.006	10.520	0.034	0.034	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.025	0.021	10.177	-0.078	-0.078	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.034	-0.022	11.372	0.046	0.046	0.000	0.000	0.000	0.000
19	A	34	PHE	0	0.037	0.008	13.080	-0.057	-0.057	0.000	0.000	0.000	0.000
20	A	35	ILE	0	-0.032	-0.024	14.703	0.025	0.025	0.000	0.000	0.000	0.000
21	A	37	ASP	-1	-0.743	-0.862	17.349	-0.168	-0.168	0.000	0.000	0.000	0.000
22	A	38	ASP	-1	-0.934	-0.967	19.285	-0.094	-0.094	0.000	0.000	0.000	0.000
23	A	39	MET	0	-0.118	-0.055	17.849	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	40	TYR	0	-0.054	-0.030	13.931	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	41	PHE	0	-0.008	0.003	7.456	0.069	0.069	0.000	0.000	0.000	0.000
26	A	42	CYS	0	-0.130	-0.055	9.186	-0.201	-0.201	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.075	0.046	7.844	0.117	0.117	0.000	0.000	0.000	0.000
28	A	44	GLY	0	0.025	-0.003	8.889	0.003	0.003	0.000	0.000	0.000	0.000
29	A	45	SER	0	-0.027	0.003	10.317	0.055	0.055	0.000	0.000	0.000	0.000
30	A	46	LEU	0	-0.013	0.012	12.276	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	47	ILE	0	0.018	0.000	15.453	0.020	0.020	0.000	0.000	0.000	0.000
32	A	48	SER	0	0.008	-0.019	17.607	0.010	0.010	0.000	0.000	0.000	0.000
33	A	49	PRO	0	0.014	-0.017	20.494	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	50	GLU	-1	-0.815	-0.865	22.562	-0.016	-0.016	0.000	0.000	0.000	0.000
35	A	51	TRP	0	0.011	0.012	20.186	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	52	ILE	0	0.026	0.021	14.343	0.013	0.013	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.009	0.001	13.837	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	54	THR	0	0.032	-0.006	11.848	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	55	ALA	0	0.025	0.010	11.857	0.024	0.024	0.000	0.000	0.000	0.000
40	A	56	ALA	0	-0.010	0.002	13.736	0.006	0.006	0.000	0.000	0.000	0.000
41	A	57	HIS	1	0.820	0.879	11.601	0.558	0.558	0.000	0.000	0.000	0.000
42	A	59	MET	0	-0.002	-0.003	15.222	0.033	0.033	0.000	0.000	0.000	0.000
43	A	60	ASP	-1	-0.908	-0.952	18.577	-0.180	-0.180	0.000	0.000	0.000	0.000
44	A	61	GLY	0	-0.046	-0.017	21.246	0.018	0.018	0.000	0.000	0.000	0.000
45	A	61	ALA	0	-0.058	-0.015	20.099	0.006	0.006	0.000	0.000	0.000	0.000
46	A	61	GLY	0	-0.027	-0.017	22.178	0.015	0.015	0.000	0.000	0.000	0.000
47	A	62	PHE	0	-0.092	-0.057	21.870	0.010	0.010	0.000	0.000	0.000	0.000
48	A	63	VAL	0	-0.001	-0.002	16.967	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	64	ASP	-1	-0.805	-0.887	18.467	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	65	VAL	0	-0.003	-0.012	15.929	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.019	-0.015	14.368	0.018	0.018	0.000	0.000	0.000	0.000
52	A	68	LEU	0	-0.044	-0.031	14.227	0.001	0.001	0.000	0.000	0.000	0.000
53	A	69	GLY	0	0.070	0.030	15.031	0.005	0.005	0.000	0.000	0.000	0.000
54	A	70	ALA	0	-0.014	0.008	12.444	0.002	0.002	0.000	0.000	0.000	0.000
55	A	71	HIS	0	-0.066	-0.055	9.435	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	72	ASN	0	0.020	-0.020	10.565	0.110	0.110	0.000	0.000	0.000	0.000
57	A	73	ILE	0	-0.021	-0.024	10.039	-0.085	-0.085	0.000	0.000	0.000	0.000
58	A	74	ARG	1	0.871	0.945	11.621	-0.134	-0.134	0.000	0.000	0.000	0.000
59	A	75	GLU	-1	-0.968	-0.976	15.837	0.222	0.222	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.929	-0.947	17.869	0.077	0.077	0.000	0.000	0.000	0.000
61	A	77	GLU	-1	-0.778	-0.872	15.225	0.299	0.299	0.000	0.000	0.000	0.000
62	A	78	ALA	0	-0.019	-0.029	19.537	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	79	THR	0	-0.083	-0.063	17.093	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	80	GLN	0	-0.053	-0.022	15.913	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	81	VAL	0	-0.021	0.000	18.616	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	82	THR	0	0.046	0.028	18.677	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	83	ILE	0	-0.076	-0.040	19.897	0.002	0.002	0.000	0.000	0.000	0.000
68	A	84	GLN	0	-0.047	-0.030	20.614	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.054	-0.052	21.706	0.007	0.007	0.000	0.000	0.000	0.000
70	A	86	THR	0	0.015	-0.006	23.033	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	87	ASP	-1	-0.978	-0.969	24.355	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	88	PHE	0	0.041	0.006	20.695	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	89	THR	0	-0.036	0.003	21.859	0.002	0.002	0.000	0.000	0.000	0.000
74	A	90	VAL	0	0.024	0.006	19.952	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	91	HIS	0	0.023	0.010	20.880	0.011	0.011	0.000	0.000	0.000	0.000
76	A	92	GLU	-1	-0.817	-0.900	22.704	-0.095	-0.095	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.074	-0.041	25.074	0.002	0.002	0.000	0.000	0.000	0.000
78	A	94	TYR	0	-0.001	0.012	18.450	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	95	ASN	0	-0.014	-0.007	22.100	0.001	0.001	0.000	0.000	0.000	0.000
80	A	96	SER	0	0.052	0.018	20.720	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	97	PHE	0	-0.096	-0.038	21.244	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	98	VAL	0	-0.020	-0.024	21.755	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	99	ILE	0	0.019	0.023	15.654	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	100	SER	0	0.029	0.026	17.965	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	101	ASN	0	-0.062	-0.067	19.294	0.005	0.005	0.000	0.000	0.000	0.000
86	A	102	ASP	-1	-0.703	-0.790	14.209	-0.365	-0.365	0.000	0.000	0.000	0.000
87	A	103	ILE	0	-0.041	-0.006	15.243	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	104	ALA	0	0.029	0.014	16.364	0.012	0.012	0.000	0.000	0.000	0.000
89	A	105	VAL	0	-0.032	0.000	16.869	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	106	ILE	0	0.033	0.003	16.321	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.850	0.912	19.919	0.042	0.042	0.000	0.000	0.000	0.000
92	A	108	LEU	0	-0.044	-0.013	19.268	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	109	PRO	0	0.003	-0.009	23.168	0.004	0.004	0.000	0.000	0.000	0.000
94	A	110	VAL	0	-0.029	-0.013	25.958	0.003	0.003	0.000	0.000	0.000	0.000
95	A	111	PRO	0	-0.039	-0.011	25.026	0.000	0.000	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.025	0.015	21.040	0.004	0.004	0.000	0.000	0.000	0.000
97	A	113	THR	0	-0.047	-0.024	24.020	0.001	0.001	0.000	0.000	0.000	0.000
98	A	114	LEU	0	0.007	0.005	21.207	0.005	0.005	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.028	-0.019	21.039	0.005	0.005	0.000	0.000	0.000	0.000
100	A	116	ALA	0	-0.049	-0.033	20.627	0.001	0.001	0.000	0.000	0.000	0.000
101	A	117	ALA	0	0.011	0.002	16.931	0.015	0.015	0.000	0.000	0.000	0.000
102	A	118	ILE	0	0.015	0.035	16.061	0.008	0.008	0.000	0.000	0.000	0.000
103	A	119	ALA	0	-0.015	-0.013	16.767	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	120	THR	0	0.012	0.021	16.502	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	121	VAL	0	-0.009	0.003	12.516	0.018	0.018	0.000	0.000	0.000	0.000
106	A	122	GLY	0	-0.041	-0.011	15.652	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	123	LEU	0	0.041	0.013	16.065	0.001	0.001	0.000	0.000	0.000	0.000
108	A	124	PRO	0	0.036	0.024	15.906	0.008	0.008	0.000	0.000	0.000	0.000
109	A	125	SER	0	-0.010	-0.012	18.893	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	127	THR	0	-0.039	-0.024	21.410	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.762	-0.843	17.705	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	129	VAL	0	-0.014	0.004	14.733	0.005	0.005	0.000	0.000	0.000	0.000
113	A	130	GLY	0	-0.022	-0.005	17.795	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.040	0.021	17.196	0.015	0.015	0.000	0.000	0.000	0.000
115	A	133	GLY	0	-0.039	-0.012	16.348	0.000	0.000	0.000	0.000	0.000	0.000
116	A	134	THR	0	-0.076	-0.054	14.129	0.021	0.021	0.000	0.000	0.000	0.000
117	A	135	VAL	0	-0.029	-0.004	10.273	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	136	VAL	0	-0.022	-0.011	8.209	-0.020	-0.020	0.000	0.000	0.000	0.000
119	A	137	THR	0	0.016	-0.022	5.477	0.030	0.030	0.000	0.000	0.000	0.000
120	A	138	PRO	0	-0.025	0.010	2.613	-1.214	-0.311	0.552	-0.358	-1.096	0.003
121	A	139	THR	0	-0.020	-0.028	2.719	-1.348	0.243	1.210	-0.917	-1.884	-0.008
122	A	140	GLY	0	0.010	-0.008	2.606	-2.235	-1.237	1.256	-0.468	-1.787	-0.007
123	A	141	TRP	0	-0.028	-0.028	3.200	1.098	1.907	0.157	-0.162	-0.805	-0.003
124	A	142	GLY	0	0.029	0.023	3.160	-0.006	0.472	0.051	-0.171	-0.358	0.001
125	A	143	LEU	0	-0.008	-0.027	3.408	2.222	3.120	0.185	-0.439	-0.644	-0.001
126	A	144	PRO	0	-0.006	0.005	1.892	-5.219	-8.409	8.732	-3.116	-2.426	-0.024
127	A	145	SER	0	-0.023	-0.032	3.906	-0.112	0.002	-0.001	-0.017	-0.096	0.000
128	A	146	ASP	-1	-0.774	-0.884	6.405	-1.157	-1.157	0.000	0.000	0.000	0.000
129	A	147	SER	0	-0.095	-0.045	8.550	0.107	0.107	0.000	0.000	0.000	0.000
130	A	148	ALA	0	-0.059	-0.011	7.222	0.180	0.180	0.000	0.000	0.000	0.000
131	A	149	LEU	0	0.004	-0.018	9.132	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	150	GLY	0	-0.030	-0.010	9.505	0.017	0.017	0.000	0.000	0.000	0.000
133	A	151	ILE	0	-0.037	-0.011	6.576	-0.083	-0.083	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.068	-0.037	5.286	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	153	ASP	-1	-0.875	-0.940	7.193	0.370	0.370	0.000	0.000	0.000	0.000
136	A	154	VAL	0	-0.010	0.018	7.700	-0.074	-0.074	0.000	0.000	0.000	0.000
137	A	155	LEU	0	-0.048	0.017	4.932	0.509	0.509	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.928	0.960	2.300	-3.898	-3.023	1.853	-0.813	-1.915	0.001
139	A	157	GLN	0	0.065	0.031	2.731	-3.347	-1.373	1.169	-0.803	-2.340	-0.011
140	A	158	VAL	0	-0.009	-0.008	2.400	0.508	-0.008	4.720	-0.560	-3.644	0.001
141	A	159	ASP	-1	-0.881	-0.907	3.758	0.303	0.438	0.009	0.049	-0.193	0.000
142	A	160	VAL	0	-0.013	-0.009	6.210	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	161	PRO	0	0.001	0.004	8.692	-0.022	-0.022	0.000	0.000	0.000	0.000
144	A	162	ILE	0	0.021	0.022	11.793	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	163	MET	0	0.001	0.015	13.368	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	164	SER	0	-0.073	-0.074	15.840	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	165	ASN	0	0.035	-0.012	18.057	0.000	0.000	0.000	0.000	0.000	0.000
148	A	166	ALA	0	0.004	0.012	19.062	-0.014	-0.014	0.000	0.000	0.000	0.000
149	A	167	ASP	-1	-0.826	-0.890	18.665	-0.049	-0.049	0.000	0.000	0.000	0.000
150	A	168	CYS	0	-0.042	-0.028	11.908	-0.065	-0.065	0.000	0.000	0.000	0.000
151	A	169	ASP	-1	-0.844	-0.930	17.427	-0.158	-0.158	0.000	0.000	0.000	0.000
152	A	170	ALA	0	-0.060	-0.018	20.265	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.076	-0.026	16.658	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	172	TYR	0	-0.053	-0.073	12.630	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	174	GLY	0	-0.042	-0.003	19.283	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	175	ILE	0	-0.035	-0.017	17.946	0.011	0.011	0.000	0.000	0.000	0.000
157	A	176	VAL	0	-0.046	-0.016	16.994	-0.010	-0.010	0.000	0.000	0.000	0.000
158	A	177	THR	0	-0.014	-0.013	19.323	0.023	0.023	0.000	0.000	0.000	0.000
159	A	178	ASP	-1	-0.919	-0.976	19.678	-0.071	-0.071	0.000	0.000	0.000	0.000
160	A	179	GLY	0	0.006	0.013	19.339	0.009	0.009	0.000	0.000	0.000	0.000
161	A	180	ASN	0	-0.030	-0.010	15.120	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	181	ILE	0	0.010	0.019	12.299	0.029	0.029	0.000	0.000	0.000	0.000
163	A	183	ILE	0	0.011	0.018	7.316	0.055	0.055	0.000	0.000	0.000	0.000
164	A	184	ASP	-1	-0.819	-0.897	10.689	-0.084	-0.084	0.000	0.000	0.000	0.000
165	A	185	SER	0	0.026	-0.017	8.336	0.083	0.083	0.000	0.000	0.000	0.000
166	A	186	THR	0	-0.042	-0.055	9.588	-0.036	-0.036	0.000	0.000	0.000	0.000
167	A	187	GLY	0	-0.037	-0.024	10.908	0.067	0.067	0.000	0.000	0.000	0.000
168	A	188	GLY	0	0.004	0.024	8.976	0.061	0.061	0.000	0.000	0.000	0.000
169	A	188	LYS	1	0.805	0.899	5.360	-0.293	-0.293	0.000	0.000	0.000	0.000
170	A	189	GLY	0	0.058	0.017	3.710	-0.368	-0.019	0.000	-0.107	-0.241	0.000
171	A	190	THR	0	-0.045	-0.003	2.274	-2.067	-0.609	6.669	-3.910	-4.217	-0.025
172	A	191	CYS	0	-0.052	-0.028	2.748	0.472	1.392	0.166	-0.048	-1.038	0.002
173	A	192	ASN	0	0.028	-0.016	4.347	-0.483	-0.312	-0.001	-0.016	-0.154	0.000
174	A	193	GLY	0	0.039	0.029	5.480	-0.145	-0.145	0.000	0.000	0.000	0.000
175	A	194	ASP	-1	-0.712	-0.860	1.903	-15.610	-16.181	11.025	-4.881	-5.573	-0.056
176	A	195	SER	0	-0.072	-0.046	5.041	0.628	0.686	-0.001	-0.004	-0.053	0.000
177	A	196	GLY	0	0.035	0.011	8.358	0.042	0.042	0.000	0.000	0.000	0.000
178	A	197	GLY	0	-0.002	0.011	6.059	0.136	0.136	0.000	0.000	0.000	0.000
179	A	198	PRO	0	-0.032	-0.005	5.733	0.030	0.030	0.000	0.000	0.000	0.000
180	A	199	LEU	0	0.011	0.029	5.712	0.077	0.077	0.000	0.000	0.000	0.000
181	A	200	ASN	0	-0.035	-0.029	6.694	-0.128	-0.128	0.000	0.000	0.000	0.000
182	A	201	TYR	0	0.039	-0.002	9.595	0.043	0.043	0.000	0.000	0.000	0.000
183	A	202	ASN	0	-0.035	-0.024	12.506	-0.024	-0.024	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.024	0.016	14.393	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	204	LEU	0	-0.041	-0.005	14.818	-0.019	-0.019	0.000	0.000	0.000	0.000
186	A	209	THR	0	0.038	0.011	10.611	0.037	0.037	0.000	0.000	0.000	0.000
187	A	210	TYR	0	0.000	-0.031	11.571	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	211	GLY	0	-0.009	-0.015	10.777	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	212	ILE	0	-0.012	0.018	9.570	0.015	0.015	0.000	0.000	0.000	0.000
190	A	213	THR	0	-0.023	-0.003	5.021	0.176	0.176	0.000	0.000	0.000	0.000
191	A	214	SER	0	-0.046	-0.044	7.942	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	215	PHE	0	0.005	-0.008	10.902	-0.067	-0.067	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.105	0.047	10.078	0.023	0.023	0.000	0.000	0.000	0.000
194	A	217	ALA	0	-0.021	0.001	11.038	0.054	0.054	0.000	0.000	0.000	0.000
195	A	217	ALA	0	-0.001	-0.014	12.176	-0.083	-0.083	0.000	0.000	0.000	0.000
196	A	218	ALA	0	-0.090	-0.043	13.953	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	219	GLY	0	0.033	0.027	10.715	0.045	0.045	0.000	0.000	0.000	0.000
198	A	221	GLU	-1	-0.900	-0.960	7.753	-0.556	-0.556	0.000	0.000	0.000	0.000
199	A	222	ALA	0	-0.073	-0.030	9.449	0.165	0.165	0.000	0.000	0.000	0.000
200	A	223	GLY	0	-0.021	-0.002	11.016	0.070	0.070	0.000	0.000	0.000	0.000
201	A	224	TYR	0	-0.033	-0.006	12.093	0.071	0.071	0.000	0.000	0.000	0.000
202	A	225	PRO	0	0.030	0.032	11.140	-0.031	-0.031	0.000	0.000	0.000	0.000
203	A	226	ASP	-1	-0.800	-0.859	6.451	-0.817	-0.817	0.000	0.000	0.000	0.000
204	A	227	ALA	0	-0.004	-0.019	9.469	0.125	0.125	0.000	0.000	0.000	0.000
205	A	228	PHE	0	0.016	-0.008	5.640	-0.098	-0.098	0.000	0.000	0.000	0.000
206	A	229	THR	0	-0.032	-0.035	11.162	0.030	0.030	0.000	0.000	0.000	0.000
207	A	230	ARG	1	0.805	0.892	13.161	0.060	0.060	0.000	0.000	0.000	0.000
208	A	231	VAL	0	0.037	0.004	13.527	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	232	THR	0	-0.040	-0.061	16.208	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	233	TYR	0	-0.009	-0.006	18.993	0.001	0.001	0.000	0.000	0.000	0.000
211	A	234	PHE	0	-0.008	-0.004	18.133	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	235	LEU	0	-0.018	0.015	20.159	0.001	0.001	0.000	0.000	0.000	0.000
213	A	236	ASP	-1	-0.892	-0.944	22.166	-0.031	-0.031	0.000	0.000	0.000	0.000
214	A	237	TRP	0	-0.084	-0.039	19.852	0.001	0.001	0.000	0.000	0.000	0.000
215	A	238	ILE	0	0.049	0.008	18.053	0.000	0.000	0.000	0.000	0.000	0.000
216	A	239	GLN	0	-0.022	-0.006	22.168	0.004	0.004	0.000	0.000	0.000	0.000
217	A	240	THR	0	-0.078	-0.057	25.198	0.005	0.005	0.000	0.000	0.000	0.000
218	A	241	GLN	0	-0.036	-0.013	23.572	0.004	0.004	0.000	0.000	0.000	0.000
219	A	242	THR	0	-0.029	-0.016	21.563	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	243	GLY	0	-0.041	-0.002	24.631	0.006	0.006	0.000	0.000	0.000	0.000
221	A	244	ILE	0	-0.072	-0.035	20.762	0.006	0.006	0.000	0.000	0.000	0.000
222	A	245	THR	0	0.003	-0.009	23.806	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	246	PRO	0	-0.043	-0.006	21.648	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ILE)