FMO DATABASE

FMODB ID: N94RQ

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	OptH
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	-2543330.034387
FMO2-HF: Nuclear repulsion	2459795.531818
FMO2-HF: Total energy	-83534.502569
FMO2-MP2: Total energy	-83775.369378

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.
-34.193	-28.628	45.427	-20.175	-30.816	-0.13

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 : -0.050 / q_NPA : -0.050

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	0.038	0.011	3.522	-0.080	1.952	0.031	-0.861	-1.201	0.004
4	A	19	GLY	0	0.001	-0.007	2.802	-0.508	0.143	0.189	-0.282	-0.558	0.001
5	A	20	VAL	0	-0.116	-0.059	3.649	-0.659	-0.668	-0.002	0.114	-0.104	0.000
6	A	21	GLU	-1	-0.846	-0.913	5.095	1.244	1.321	-0.001	-0.002	-0.074	0.000
7	A	22	ALA	0	0.017	0.013	6.816	-0.143	-0.143	0.000	0.000	0.000	0.000
8	A	23	VAL	0	-0.005	-0.004	8.456	-0.099	-0.099	0.000	0.000	0.000	0.000
9	A	24	PRO	0	0.043	0.030	11.560	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	25	ASN	0	0.018	0.000	12.514	-0.049	-0.049	0.000	0.000	0.000	0.000
11	A	26	SER	0	-0.071	-0.052	10.968	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	27	TRP	0	0.012	0.002	7.657	-0.101	-0.101	0.000	0.000	0.000	0.000
13	A	28	PRO	0	-0.009	-0.001	10.966	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	29	HIS	0	0.012	0.020	9.637	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	30	GLN	0	-0.012	0.007	6.522	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	31	ALA	0	-0.012	-0.006	10.468	0.030	0.030	0.000	0.000	0.000	0.000
17	A	32	ALA	0	0.031	0.013	10.155	-0.071	-0.071	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.056	-0.028	11.385	0.045	0.045	0.000	0.000	0.000	0.000
19	A	34	PHE	0	0.032	0.010	13.074	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	35	ILE	0	-0.005	-0.014	14.509	0.027	0.027	0.000	0.000	0.000	0.000
21	A	37	ASP	-1	-0.775	-0.887	17.347	-0.174	-0.174	0.000	0.000	0.000	0.000
22	A	38	ASP	-1	-0.943	-0.971	19.335	-0.102	-0.102	0.000	0.000	0.000	0.000
23	A	39	MET	0	-0.098	-0.049	17.837	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	40	TYR	0	-0.057	-0.027	13.859	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	41	PHE	0	-0.005	0.002	7.310	0.064	0.064	0.000	0.000	0.000	0.000
26	A	42	CYS	0	-0.138	-0.063	9.191	-0.207	-0.207	0.000	0.000	0.000	0.000
27	A	43	GLY	0	0.067	0.042	7.761	0.113	0.113	0.000	0.000	0.000	0.000
28	A	44	GLY	0	0.025	0.000	8.805	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	45	SER	0	-0.022	-0.001	10.108	0.067	0.067	0.000	0.000	0.000	0.000
30	A	46	LEU	0	0.007	0.013	12.231	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	47	ILE	0	-0.002	0.004	15.493	0.022	0.022	0.000	0.000	0.000	0.000
32	A	48	SER	0	0.007	-0.022	17.577	0.008	0.008	0.000	0.000	0.000	0.000
33	A	49	PRO	0	0.013	-0.016	20.449	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	50	GLU	-1	-0.822	-0.874	22.516	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	51	TRP	0	0.022	0.027	19.918	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	52	ILE	0	0.022	0.016	14.257	0.015	0.015	0.000	0.000	0.000	0.000
37	A	53	LEU	0	-0.020	-0.005	13.911	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	54	THR	0	0.021	-0.007	11.814	-0.023	-0.023	0.000	0.000	0.000	0.000
39	A	55	ALA	0	0.031	0.009	11.875	0.023	0.023	0.000	0.000	0.000	0.000
40	A	56	ALA	0	-0.017	0.002	13.688	0.005	0.005	0.000	0.000	0.000	0.000
41	A	57	HIS	1	0.801	0.868	11.552	0.550	0.550	0.000	0.000	0.000	0.000
42	A	59	MET	0	0.009	0.003	15.322	0.025	0.025	0.000	0.000	0.000	0.000
43	A	60	ASP	-1	-0.921	-0.957	18.507	-0.173	-0.173	0.000	0.000	0.000	0.000
44	A	61	GLY	0	-0.057	-0.023	21.182	0.018	0.018	0.000	0.000	0.000	0.000
45	A	61	ALA	0	-0.047	-0.007	20.137	0.005	0.005	0.000	0.000	0.000	0.000
46	A	61	GLY	0	-0.024	-0.015	22.172	0.016	0.016	0.000	0.000	0.000	0.000
47	A	62	PHE	0	-0.079	-0.044	21.887	0.011	0.011	0.000	0.000	0.000	0.000
48	A	63	VAL	0	-0.008	-0.002	16.917	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	64	ASP	-1	-0.813	-0.894	18.456	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	65	VAL	0	-0.022	-0.019	15.943	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	66	VAL	0	-0.011	-0.016	14.252	0.018	0.018	0.000	0.000	0.000	0.000
52	A	68	LEU	0	-0.041	-0.035	14.250	0.004	0.004	0.000	0.000	0.000	0.000
53	A	69	GLY	0	0.066	0.034	15.046	0.002	0.002	0.000	0.000	0.000	0.000
54	A	70	ALA	0	-0.006	0.010	12.407	0.000	0.000	0.000	0.000	0.000	0.000
55	A	71	HIS	0	-0.084	-0.055	9.441	0.003	0.003	0.000	0.000	0.000	0.000
56	A	72	ASN	0	0.042	-0.009	10.561	0.094	0.094	0.000	0.000	0.000	0.000
57	A	73	ILE	0	-0.001	-0.015	10.399	-0.080	-0.080	0.000	0.000	0.000	0.000
58	A	74	ARG	1	0.872	0.939	12.320	-0.091	-0.091	0.000	0.000	0.000	0.000
59	A	75	GLU	-1	-0.994	-0.987	15.821	0.199	0.199	0.000	0.000	0.000	0.000
60	A	76	ASP	-1	-0.924	-0.946	17.866	0.073	0.073	0.000	0.000	0.000	0.000
61	A	77	GLU	-1	-0.782	-0.881	15.280	0.300	0.300	0.000	0.000	0.000	0.000
62	A	78	ALA	0	-0.028	-0.031	19.536	-0.013	-0.013	0.000	0.000	0.000	0.000
63	A	79	THR	0	-0.082	-0.057	17.120	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	80	GLN	0	-0.054	-0.022	15.906	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	81	VAL	0	-0.011	0.007	18.610	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	82	THR	0	0.041	0.025	18.696	0.000	0.000	0.000	0.000	0.000	0.000
67	A	83	ILE	0	-0.072	-0.035	19.912	0.002	0.002	0.000	0.000	0.000	0.000
68	A	84	GLN	0	-0.030	-0.016	20.628	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	85	SER	0	-0.071	-0.057	21.535	0.007	0.007	0.000	0.000	0.000	0.000
70	A	86	THR	0	-0.006	-0.017	23.042	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	87	ASP	-1	-0.960	-0.957	24.260	-0.059	-0.059	0.000	0.000	0.000	0.000
72	A	88	PHE	0	0.047	0.008	20.683	0.000	0.000	0.000	0.000	0.000	0.000
73	A	89	THR	0	-0.057	-0.002	21.759	0.003	0.003	0.000	0.000	0.000	0.000
74	A	90	VAL	0	0.026	0.003	19.974	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	91	HIS	0	0.029	0.010	20.843	0.009	0.009	0.000	0.000	0.000	0.000
76	A	92	GLU	-1	-0.839	-0.918	22.669	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	93	ASN	0	-0.073	-0.042	24.984	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	94	TYR	0	0.008	0.012	18.323	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	95	ASN	0	-0.006	-0.003	22.100	0.001	0.001	0.000	0.000	0.000	0.000
80	A	96	SER	0	0.049	0.016	20.665	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	97	PHE	0	-0.100	-0.040	21.194	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	98	VAL	0	-0.040	-0.035	21.732	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	99	ILE	0	0.022	0.028	15.669	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	100	SER	0	0.030	0.026	17.917	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	101	ASN	0	-0.023	-0.044	19.283	0.005	0.005	0.000	0.000	0.000	0.000
86	A	102	ASP	-1	-0.701	-0.803	14.453	-0.350	-0.350	0.000	0.000	0.000	0.000
87	A	103	ILE	0	-0.052	-0.011	15.219	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	104	ALA	0	0.040	0.016	16.327	0.010	0.010	0.000	0.000	0.000	0.000
89	A	105	VAL	0	-0.035	-0.003	16.823	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	106	ILE	0	0.049	0.011	16.333	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	107	ARG	1	0.867	0.910	19.855	0.037	0.037	0.000	0.000	0.000	0.000
92	A	108	LEU	0	-0.043	-0.014	19.474	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	109	PRO	0	0.001	-0.014	23.099	0.004	0.004	0.000	0.000	0.000	0.000
94	A	110	VAL	0	-0.002	-0.002	25.885	0.002	0.002	0.000	0.000	0.000	0.000
95	A	111	PRO	0	-0.069	-0.022	24.972	0.001	0.001	0.000	0.000	0.000	0.000
96	A	112	VAL	0	0.031	0.018	21.004	0.003	0.003	0.000	0.000	0.000	0.000
97	A	113	THR	0	-0.046	-0.026	23.961	0.001	0.001	0.000	0.000	0.000	0.000
98	A	114	LEU	0	0.006	0.002	21.334	0.005	0.005	0.000	0.000	0.000	0.000
99	A	115	THR	0	-0.024	-0.014	20.996	0.005	0.005	0.000	0.000	0.000	0.000
100	A	116	ALA	0	-0.051	-0.035	20.658	0.002	0.002	0.000	0.000	0.000	0.000
101	A	117	ALA	0	0.010	0.002	16.906	0.017	0.017	0.000	0.000	0.000	0.000
102	A	118	ILE	0	0.013	0.032	16.082	0.009	0.009	0.000	0.000	0.000	0.000
103	A	119	ALA	0	-0.014	-0.012	16.792	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	120	THR	0	-0.008	0.005	16.470	0.002	0.002	0.000	0.000	0.000	0.000
105	A	121	VAL	0	0.009	0.016	12.533	0.020	0.020	0.000	0.000	0.000	0.000
106	A	122	GLY	0	-0.030	-0.013	15.645	-0.020	-0.020	0.000	0.000	0.000	0.000
107	A	123	LEU	0	0.049	0.013	16.077	0.004	0.004	0.000	0.000	0.000	0.000
108	A	124	PRO	0	0.025	0.013	15.993	0.006	0.006	0.000	0.000	0.000	0.000
109	A	125	SER	0	0.012	0.001	18.922	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	127	THR	0	-0.048	-0.027	21.460	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	128	ASP	-1	-0.804	-0.900	17.457	0.016	0.016	0.000	0.000	0.000	0.000
112	A	129	VAL	0	-0.031	0.000	14.572	0.003	0.003	0.000	0.000	0.000	0.000
113	A	130	GLY	0	-0.016	-0.008	17.795	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	132	VAL	0	0.044	0.009	17.221	0.016	0.016	0.000	0.000	0.000	0.000
115	A	133	GLY	0	-0.041	-0.012	16.384	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	134	THR	0	-0.061	-0.034	14.048	0.022	0.022	0.000	0.000	0.000	0.000
117	A	135	VAL	0	-0.043	-0.008	10.280	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	136	VAL	0	-0.013	-0.004	8.583	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	137	THR	0	0.041	0.005	5.571	0.024	0.024	0.000	0.000	0.000	0.000
120	A	138	PRO	0	-0.037	-0.002	2.741	-1.185	-0.248	0.357	-0.303	-0.990	0.003
121	A	139	THR	0	-0.008	-0.011	2.754	-1.251	0.354	1.152	-0.903	-1.854	-0.008
122	A	140	GLY	0	0.003	-0.012	2.603	-2.413	-1.383	1.300	-0.520	-1.811	-0.007
123	A	141	TRP	0	-0.012	-0.011	3.204	1.089	1.935	0.161	-0.182	-0.825	-0.003
124	A	142	GLY	0	0.024	0.021	3.143	-0.074	0.412	0.054	-0.178	-0.362	0.001
125	A	143	LEU	0	0.014	-0.024	3.379	1.997	2.948	0.186	-0.468	-0.669	-0.001
126	A	144	PRO	0	-0.005	0.004	1.874	-5.448	-8.895	9.201	-3.252	-2.503	-0.024
127	A	145	SER	0	-0.030	-0.019	3.861	0.138	0.241	-0.001	-0.015	-0.087	0.000
128	A	146	ASP	-1	-0.775	-0.891	6.386	-1.233	-1.233	0.000	0.000	0.000	0.000
129	A	147	SER	0	-0.098	-0.044	8.552	0.131	0.131	0.000	0.000	0.000	0.000
130	A	148	ALA	0	-0.074	-0.021	7.133	0.182	0.182	0.000	0.000	0.000	0.000
131	A	149	LEU	0	0.010	-0.016	9.105	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	150	GLY	0	-0.029	-0.009	9.472	0.035	0.035	0.000	0.000	0.000	0.000
133	A	151	ILE	0	-0.036	-0.005	6.554	-0.129	-0.129	0.000	0.000	0.000	0.000
134	A	152	SER	0	-0.073	-0.034	5.161	0.027	0.027	0.000	0.000	0.000	0.000
135	A	153	ASP	-1	-0.879	-0.938	7.151	0.359	0.359	0.000	0.000	0.000	0.000
136	A	154	VAL	0	-0.024	0.004	7.564	-0.064	-0.064	0.000	0.000	0.000	0.000
137	A	155	LEU	0	-0.053	0.002	4.914	0.462	0.462	0.000	0.000	0.000	0.000
138	A	156	ARG	1	0.931	0.965	2.197	-4.075	-3.435	2.633	-1.039	-2.235	0.002
139	A	157	GLN	0	0.055	0.020	2.768	-3.166	-1.178	0.971	-0.778	-2.181	-0.010
140	A	158	VAL	0	-0.020	-0.010	2.500	0.012	-0.042	4.157	-0.650	-3.452	0.000
141	A	159	ASP	-1	-0.901	-0.934	3.734	0.366	0.499	0.008	0.051	-0.192	0.000
142	A	160	VAL	0	-0.026	-0.016	6.342	-0.059	-0.059	0.000	0.000	0.000	0.000
143	A	161	PRO	0	0.008	0.001	8.697	-0.020	-0.020	0.000	0.000	0.000	0.000
144	A	162	ILE	0	0.034	0.034	11.826	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	163	MET	0	0.016	0.018	13.389	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	164	SER	0	-0.078	-0.049	15.863	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	165	ASN	0	0.077	0.013	18.049	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	166	ALA	0	-0.016	0.003	19.054	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	167	ASP	-1	-0.836	-0.921	18.826	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	168	CYS	0	-0.033	-0.028	11.917	-0.064	-0.064	0.000	0.000	0.000	0.000
151	A	169	ASP	-1	-0.864	-0.937	17.425	-0.151	-0.151	0.000	0.000	0.000	0.000
152	A	170	ALA	0	-0.053	-0.010	20.254	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	171	VAL	0	-0.074	-0.027	16.751	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	172	TYR	0	-0.044	-0.060	12.837	-0.021	-0.021	0.000	0.000	0.000	0.000
155	A	174	GLY	0	-0.042	-0.004	19.268	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	175	ILE	0	-0.032	-0.014	17.705	0.011	0.011	0.000	0.000	0.000	0.000
157	A	176	VAL	0	-0.038	-0.012	16.781	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	177	THR	0	-0.020	-0.014	19.275	0.022	0.022	0.000	0.000	0.000	0.000
159	A	178	ASP	-1	-0.906	-0.969	19.651	-0.060	-0.060	0.000	0.000	0.000	0.000
160	A	179	GLY	0	-0.011	0.007	19.358	0.010	0.010	0.000	0.000	0.000	0.000
161	A	180	ASN	0	-0.026	-0.013	14.746	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	181	ILE	0	0.003	0.014	12.376	0.028	0.028	0.000	0.000	0.000	0.000
163	A	183	ILE	0	-0.011	0.014	7.286	0.058	0.058	0.000	0.000	0.000	0.000
164	A	184	ASP	-1	-0.832	-0.909	10.706	-0.077	-0.077	0.000	0.000	0.000	0.000
165	A	185	SER	0	0.031	-0.009	8.155	0.082	0.082	0.000	0.000	0.000	0.000
166	A	186	THR	0	-0.037	-0.045	9.529	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	187	GLY	0	-0.058	-0.036	10.912	0.070	0.070	0.000	0.000	0.000	0.000
168	A	188	GLY	0	-0.004	0.008	8.971	0.057	0.057	0.000	0.000	0.000	0.000
169	A	188	LYS	1	0.863	0.932	5.387	-0.346	-0.346	0.000	0.000	0.000	0.000
170	A	189	GLY	0	0.067	0.022	3.677	-0.355	0.009	0.001	-0.115	-0.249	0.000
171	A	190	THR	0	-0.065	-0.003	2.249	-2.549	-0.951	6.615	-3.987	-4.226	-0.027
172	A	191	CYS	0	-0.022	-0.007	2.847	0.323	1.306	0.139	-0.069	-1.053	0.002
173	A	192	ASN	0	0.017	-0.026	4.315	-0.444	-0.277	-0.001	-0.019	-0.147	0.000
174	A	193	GLY	0	0.040	0.029	5.494	-0.178	-0.178	0.000	0.000	0.000	0.000
175	A	194	ASP	-1	-0.712	-0.857	1.745	-15.451	-21.029	18.278	-6.713	-5.986	-0.063
176	A	195	SER	0	-0.054	-0.038	5.040	0.625	0.687	-0.001	-0.004	-0.057	0.000
177	A	196	GLY	0	0.025	0.014	8.298	0.037	0.037	0.000	0.000	0.000	0.000
178	A	197	GLY	0	0.014	0.014	6.004	0.134	0.134	0.000	0.000	0.000	0.000
179	A	198	PRO	0	-0.050	-0.019	6.392	0.026	0.026	0.000	0.000	0.000	0.000
180	A	199	LEU	0	0.035	0.039	5.731	0.086	0.086	0.000	0.000	0.000	0.000
181	A	200	ASN	0	-0.049	-0.034	6.758	-0.144	-0.144	0.000	0.000	0.000	0.000
182	A	201	TYR	0	0.032	-0.001	9.639	0.047	0.047	0.000	0.000	0.000	0.000
183	A	202	ASN	0	-0.035	-0.028	12.502	-0.027	-0.027	0.000	0.000	0.000	0.000
184	A	203	GLY	0	0.026	0.022	14.388	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	204	LEU	0	-0.041	-0.007	14.864	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	209	THR	0	0.029	0.012	10.760	0.045	0.045	0.000	0.000	0.000	0.000
187	A	210	TYR	0	-0.003	-0.034	11.605	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	211	GLY	0	-0.008	-0.014	10.799	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	212	ILE	0	-0.004	0.021	9.558	0.018	0.018	0.000	0.000	0.000	0.000
190	A	213	THR	0	-0.013	0.000	4.852	0.167	0.167	0.000	0.000	0.000	0.000
191	A	214	SER	0	-0.052	-0.033	7.929	-0.045	-0.045	0.000	0.000	0.000	0.000
192	A	215	PHE	0	0.015	-0.003	10.869	-0.071	-0.071	0.000	0.000	0.000	0.000
193	A	216	GLY	0	0.108	0.045	10.069	0.026	0.026	0.000	0.000	0.000	0.000
194	A	217	ALA	0	-0.017	0.006	11.016	0.052	0.052	0.000	0.000	0.000	0.000
195	A	217	ALA	0	0.000	-0.018	12.194	-0.086	-0.086	0.000	0.000	0.000	0.000
196	A	218	ALA	0	-0.078	-0.035	13.992	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	219	GLY	0	0.023	0.020	10.749	0.041	0.041	0.000	0.000	0.000	0.000
198	A	221	GLU	-1	-0.885	-0.955	7.763	-0.671	-0.671	0.000	0.000	0.000	0.000
199	A	222	ALA	0	-0.070	-0.024	9.455	0.170	0.170	0.000	0.000	0.000	0.000
200	A	223	GLY	0	-0.027	-0.008	11.020	0.072	0.072	0.000	0.000	0.000	0.000
201	A	224	TYR	0	-0.039	-0.008	12.065	0.074	0.074	0.000	0.000	0.000	0.000
202	A	225	PRO	0	0.009	0.020	11.140	-0.027	-0.027	0.000	0.000	0.000	0.000
203	A	226	ASP	-1	-0.811	-0.882	6.666	-0.749	-0.749	0.000	0.000	0.000	0.000
204	A	227	ALA	0	0.008	-0.011	9.461	0.127	0.127	0.000	0.000	0.000	0.000
205	A	228	PHE	0	0.001	-0.018	5.738	-0.088	-0.088	0.000	0.000	0.000	0.000
206	A	229	THR	0	-0.020	-0.021	11.182	0.024	0.024	0.000	0.000	0.000	0.000
207	A	230	ARG	1	0.841	0.909	13.176	0.048	0.048	0.000	0.000	0.000	0.000
208	A	231	VAL	0	0.034	0.010	13.580	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	232	THR	0	-0.046	-0.044	16.221	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	233	TYR	0	-0.003	0.002	19.034	0.002	0.002	0.000	0.000	0.000	0.000
211	A	234	PHE	0	-0.015	-0.003	18.226	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	235	LEU	0	-0.018	0.010	19.979	0.000	0.000	0.000	0.000	0.000	0.000
213	A	236	ASP	-1	-0.887	-0.941	22.169	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	237	TRP	0	-0.078	-0.025	19.870	0.001	0.001	0.000	0.000	0.000	0.000
215	A	238	ILE	0	0.043	0.001	18.135	0.000	0.000	0.000	0.000	0.000	0.000
216	A	239	GLN	0	-0.030	-0.013	22.149	0.003	0.003	0.000	0.000	0.000	0.000
217	A	240	THR	0	-0.068	-0.048	25.183	0.004	0.004	0.000	0.000	0.000	0.000
218	A	241	GLN	0	-0.028	-0.012	23.538	0.003	0.003	0.000	0.000	0.000	0.000
219	A	242	THR	0	-0.056	-0.017	21.427	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	243	GLY	0	-0.039	-0.008	24.597	0.005	0.005	0.000	0.000	0.000	0.000
221	A	244	ILE	0	-0.070	-0.040	20.794	0.006	0.006	0.000	0.000	0.000	0.000
222	A	245	THR	0	0.023	0.000	23.796	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	246	PRO	0	-0.062	-0.012	21.582	0.008	0.008	0.000	0.000	0.000	0.000

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