FMO DATABASE

FMODB ID: 4N4RN

Calculation Name: 1AZ4-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1AZ4

Chain ID: A

ChEMBL ID:

UniProt ID: P04390

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	207
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2380817.526063
FMO2-HF: Nuclear repulsion	2299999.605671
FMO2-HF: Total energy	-80817.920392
FMO2-MP2: Total energy	-81060.928925

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:SER )

Summations of interaction energy for fragment #1(A:2:SER )

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.
-11.673	-8.047	9.41	-6.25	-6.785	0.021

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

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 : 0.012

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	ARG	1	0.859	0.918	3.233	-4.162	-1.512	0.118	-1.222	-1.546	0.006
4	A	5	SER	0	-0.003	-0.011	1.837	-4.741	-5.861	8.718	-4.143	-3.454	0.007
5	A	6	ASP	-1	-0.863	-0.928	3.908	-2.455	-1.461	0.028	-0.304	-0.719	0.001
6	A	7	LEU	0	-0.030	-0.004	5.681	0.129	0.129	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.039	0.019	6.402	-0.254	-0.254	0.000	0.000	0.000	0.000
8	A	9	ASN	0	0.019	-0.001	6.879	0.018	0.018	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.003	-0.001	9.345	0.008	0.008	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.003	0.010	11.135	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.054	-0.038	11.562	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.942	-0.956	13.513	-0.158	-0.158	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.847	-0.941	15.288	0.031	0.031	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.054	-0.020	17.124	0.038	0.038	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.048	-0.035	18.770	0.026	0.026	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.864	0.932	18.529	0.058	0.058	0.000	0.000	0.000	0.000
17	A	18	TYR	0	-0.025	-0.017	16.531	0.029	0.029	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.909	-0.915	23.283	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.049	0.021	26.755	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	CYS	0	-0.035	-0.022	29.376	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.045	0.016	32.893	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.020	0.009	33.298	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.004	-0.004	34.061	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.072	-0.034	36.617	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	ALA	0	0.060	0.014	39.362	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.962	-0.974	40.291	0.025	0.025	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.024	0.003	40.118	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.901	0.964	40.763	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.040	0.030	37.021	0.004	0.004	0.000	0.000	0.000	0.000
30	A	31	TYR	0	-0.012	-0.023	38.587	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	PRO	0	0.035	0.039	37.327	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	LEU	0	-0.019	-0.021	30.879	0.004	0.004	0.000	0.000	0.000	0.000
33	A	34	NME	0	-0.017	0.006	35.496	0.000	0.000	0.000	0.000	0.000	0.000
34	A	40	ACE	0	0.002	-0.012	29.648	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.012	-0.016	26.051	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	42	THR	0	0.075	0.056	25.571	0.007	0.007	0.000	0.000	0.000	0.000
37	A	43	ILE	0	0.009	-0.004	25.499	0.013	0.013	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.054	0.016	21.526	0.004	0.004	0.000	0.000	0.000	0.000
39	A	45	GLU	-1	-0.874	-0.936	21.014	0.213	0.213	0.000	0.000	0.000	0.000
40	A	46	LEU	0	-0.079	-0.051	21.250	0.022	0.022	0.000	0.000	0.000	0.000
41	A	47	PHE	0	0.015	0.026	20.258	0.004	0.004	0.000	0.000	0.000	0.000
42	A	48	SER	0	0.037	0.027	16.589	0.006	0.006	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.915	0.980	16.716	-0.198	-0.198	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.006	0.024	17.250	0.042	0.042	0.000	0.000	0.000	0.000
45	A	51	ILE	0	0.008	0.005	13.009	0.019	0.019	0.000	0.000	0.000	0.000
46	A	52	ILE	0	-0.028	-0.026	12.591	0.048	0.048	0.000	0.000	0.000	0.000
47	A	53	ASN	0	-0.040	-0.052	12.393	0.123	0.123	0.000	0.000	0.000	0.000
48	A	54	LYS	1	0.992	1.013	11.527	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	55	ILE	0	-0.036	-0.022	7.373	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	56	ALA	0	0.070	0.030	8.950	0.189	0.189	0.000	0.000	0.000	0.000
51	A	57	GLU	-1	-0.912	-0.942	10.557	0.460	0.460	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.874	0.955	6.781	0.175	0.175	0.000	0.000	0.000	0.000
53	A	59	HIS	0	-0.098	-0.069	2.824	-1.195	-0.093	0.546	-0.581	-1.066	0.007
54	A	60	GLY	0	-0.020	-0.009	8.445	0.079	0.079	0.000	0.000	0.000	0.000
55	A	61	TYR	0	-0.071	-0.039	6.905	0.155	0.155	0.000	0.000	0.000	0.000
56	A	62	ILE	0	0.011	0.017	12.195	-0.080	-0.080	0.000	0.000	0.000	0.000
57	A	63	VAL	0	0.005	-0.008	13.961	0.060	0.060	0.000	0.000	0.000	0.000
58	A	64	GLU	-1	-0.802	-0.875	16.336	0.310	0.310	0.000	0.000	0.000	0.000
59	A	65	GLU	-1	-0.806	-0.893	19.302	0.286	0.286	0.000	0.000	0.000	0.000
60	A	66	PRO	0	-0.005	0.001	21.647	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.803	0.877	23.543	-0.302	-0.302	0.000	0.000	0.000	0.000
62	A	68	GLN	0	0.018	0.015	27.819	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	69	GLN	0	-0.018	-0.004	28.231	0.008	0.008	0.000	0.000	0.000	0.000
64	A	70	ASN	0	-0.028	-0.026	28.021	0.008	0.008	0.000	0.000	0.000	0.000
65	A	71	HIS	0	-0.039	-0.024	25.413	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	72	TYR	0	-0.041	0.006	17.328	0.008	0.008	0.000	0.000	0.000	0.000
67	A	73	PRO	0	0.013	-0.018	17.562	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	74	ASP	-1	-0.770	-0.889	18.993	0.290	0.290	0.000	0.000	0.000	0.000
69	A	75	PHE	0	-0.002	-0.017	15.769	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	76	THR	0	-0.026	-0.012	15.857	0.040	0.040	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.017	-0.016	10.189	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	78	TYR	0	0.000	-0.002	12.603	0.063	0.063	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.979	1.019	9.207	-1.456	-1.456	0.000	0.000	0.000	0.000
74	A	80	PRO	0	0.022	-0.009	13.580	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	81	SER	0	0.001	0.002	15.756	-0.029	-0.029	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.879	-0.920	13.172	0.557	0.557	0.000	0.000	0.000	0.000
77	A	83	PRO	0	0.024	0.014	15.141	0.060	0.060	0.000	0.000	0.000	0.000
78	A	84	ASN	0	-0.003	-0.011	17.443	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	85	LYS	1	0.870	0.915	11.961	-0.628	-0.628	0.000	0.000	0.000	0.000
80	A	86	LYS	1	0.805	0.947	12.250	-0.344	-0.344	0.000	0.000	0.000	0.000
81	A	87	ILE	0	-0.020	0.007	7.863	0.001	0.001	0.000	0.000	0.000	0.000
82	A	88	ALA	0	0.005	0.001	12.241	-0.091	-0.091	0.000	0.000	0.000	0.000
83	A	89	ILE	0	-0.012	0.004	11.128	0.061	0.061	0.000	0.000	0.000	0.000
84	A	90	ASP	-1	-0.847	-0.952	14.825	0.242	0.242	0.000	0.000	0.000	0.000
85	A	91	ILE	0	-0.016	0.006	16.638	0.012	0.012	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.867	0.946	18.748	-0.259	-0.259	0.000	0.000	0.000	0.000
87	A	93	ALA	0	0.026	-0.005	20.229	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	94	THR	0	-0.018	0.004	22.921	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	95	TYR	0	0.008	-0.010	25.669	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	96	THR	0	-0.021	0.002	26.823	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	97	ASN	0	-0.038	-0.032	29.360	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	98	LYS	1	0.819	0.930	32.479	0.007	0.007	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.881	-0.954	30.268	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	100	ASN	0	0.081	0.066	26.982	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	101	GLU	-1	-0.761	-0.900	28.146	0.011	0.011	0.000	0.000	0.000	0.000
96	A	102	LYS	1	0.981	1.003	27.845	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	103	ILE	0	0.029	-0.011	23.376	0.004	0.004	0.000	0.000	0.000	0.000
98	A	104	LYS	1	0.866	0.955	24.955	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	105	PHE	0	0.020	0.021	20.989	0.003	0.003	0.000	0.000	0.000	0.000
100	A	106	THR	0	-0.022	0.004	24.249	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.049	-0.051	19.734	0.022	0.022	0.000	0.000	0.000	0.000
102	A	108	GLY	0	0.028	0.030	23.097	0.009	0.009	0.000	0.000	0.000	0.000
103	A	109	GLY	0	0.056	0.011	24.512	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	110	TYR	0	0.005	0.011	26.157	0.015	0.015	0.000	0.000	0.000	0.000
105	A	111	THR	0	0.031	0.028	27.817	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	112	SER	0	0.015	-0.009	28.176	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	113	PHE	0	0.041	0.018	22.077	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	114	ILE	0	0.096	0.070	23.974	0.009	0.009	0.000	0.000	0.000	0.000
109	A	115	ARG	1	0.877	0.941	25.445	-0.143	-0.143	0.000	0.000	0.000	0.000
110	A	116	ASN	0	-0.053	-0.013	28.590	-0.015	-0.015	0.000	0.000	0.000	0.000
111	A	117	ASN	0	0.047	0.034	23.967	0.016	0.016	0.000	0.000	0.000	0.000
112	A	118	THR	0	0.049	0.025	25.364	0.013	0.013	0.000	0.000	0.000	0.000
113	A	119	LYS	1	0.849	0.922	27.866	-0.180	-0.180	0.000	0.000	0.000	0.000
114	A	120	ASN	0	0.022	-0.010	27.487	0.004	0.004	0.000	0.000	0.000	0.000
115	A	121	ILE	0	-0.004	0.026	20.746	0.003	0.003	0.000	0.000	0.000	0.000
116	A	122	VAL	0	-0.026	-0.001	21.440	-0.021	-0.021	0.000	0.000	0.000	0.000
117	A	123	TYR	0	-0.051	-0.055	20.034	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	124	PRO	0	-0.002	-0.023	22.311	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	125	PHE	0	0.085	0.025	20.726	0.034	0.034	0.000	0.000	0.000	0.000
120	A	126	ASP	-1	-0.912	-0.949	19.714	0.327	0.327	0.000	0.000	0.000	0.000
121	A	127	GLN	0	-0.055	-0.050	18.408	0.030	0.030	0.000	0.000	0.000	0.000
122	A	128	TYR	0	-0.045	-0.030	15.438	0.059	0.059	0.000	0.000	0.000	0.000
123	A	129	ILE	0	0.004	0.019	10.023	-0.035	-0.035	0.000	0.000	0.000	0.000
124	A	130	ALA	0	0.026	0.012	10.562	0.057	0.057	0.000	0.000	0.000	0.000
125	A	131	HIS	0	0.031	0.033	12.514	-0.054	-0.054	0.000	0.000	0.000	0.000
126	A	132	TRP	0	0.005	-0.015	6.429	0.198	0.198	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.050	-0.009	12.993	-0.067	-0.067	0.000	0.000	0.000	0.000
128	A	134	ILE	0	-0.002	-0.003	12.302	0.033	0.033	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.010	0.004	15.216	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	136	TYR	0	-0.017	-0.024	17.677	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	137	VAL	0	-0.015	-0.013	20.479	0.002	0.002	0.000	0.000	0.000	0.000
132	A	138	TYR	0	0.001	0.016	23.234	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	139	THR	0	-0.025	-0.011	25.958	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	140	ARG	1	0.869	0.937	29.437	-0.023	-0.023	0.000	0.000	0.000	0.000
135	A	141	VAL	0	0.060	0.011	32.382	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	142	NME	0	0.010	0.035	35.900	0.001	0.001	0.000	0.000	0.000	0.000
137	A	148	ACE	0	0.015	-0.004	45.483	0.000	0.000	0.000	0.000	0.000	0.000
138	A	149	LYS	1	0.835	0.923	44.584	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	150	THR	0	0.000	0.011	42.644	0.001	0.001	0.000	0.000	0.000	0.000
140	A	151	TYR	0	0.015	0.015	41.339	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	152	ASN	0	0.068	0.012	42.056	0.002	0.002	0.000	0.000	0.000	0.000
142	A	153	ILE	0	0.060	0.012	36.504	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	154	ASN	0	-0.017	-0.005	39.714	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	155	GLU	-1	-0.864	-0.944	41.978	0.010	0.010	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.043	-0.019	35.131	0.000	0.000	0.000	0.000	0.000	0.000
146	A	157	ASN	0	-0.031	-0.008	37.860	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	158	GLU	-1	-0.903	-0.962	39.207	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	159	ILE	0	-0.078	-0.021	37.270	0.003	0.003	0.000	0.000	0.000	0.000
149	A	160	PRO	0	-0.027	-0.005	37.308	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	161	LYS	1	0.881	0.926	31.202	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	PRO	0	-0.015	0.016	30.659	0.000	0.000	0.000	0.000	0.000	0.000
152	A	163	TYR	0	-0.095	-0.128	26.352	0.003	0.003	0.000	0.000	0.000	0.000
153	A	164	LYS	1	0.846	0.915	30.083	0.003	0.003	0.000	0.000	0.000	0.000
154	A	165	GLY	0	0.036	0.029	26.761	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	166	VAL	0	0.025	-0.008	21.674	0.012	0.012	0.000	0.000	0.000	0.000
156	A	167	LYS	1	0.868	0.961	20.064	0.029	0.029	0.000	0.000	0.000	0.000
157	A	168	VAL	0	0.070	0.027	14.954	0.022	0.022	0.000	0.000	0.000	0.000
158	A	169	PHE	0	-0.007	0.013	13.654	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	170	LEU	0	0.030	0.033	8.026	0.048	0.048	0.000	0.000	0.000	0.000
160	A	171	GLN	0	0.000	0.008	10.958	0.026	0.026	0.000	0.000	0.000	0.000
161	A	172	ASP	-1	-0.806	-0.899	10.617	0.751	0.751	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.904	0.936	13.088	-0.417	-0.417	0.000	0.000	0.000	0.000
163	A	174	TRP	0	0.021	0.023	13.635	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	175	VAL	0	-0.024	0.021	13.041	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	176	ILE	0	-0.028	-0.006	16.341	-0.044	-0.044	0.000	0.000	0.000	0.000
166	A	177	ALA	0	-0.006	-0.030	18.717	0.016	0.016	0.000	0.000	0.000	0.000
167	A	178	GLY	0	-0.024	-0.014	21.795	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	179	ASP	-1	-0.870	-0.921	25.231	0.061	0.061	0.000	0.000	0.000	0.000
169	A	180	LEU	0	0.070	0.024	28.958	0.007	0.007	0.000	0.000	0.000	0.000
170	A	181	ALA	0	-0.107	-0.034	30.127	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	GLY	0	0.096	0.035	30.970	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	183	SER	0	-0.024	-0.007	33.209	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	GLY	0	0.010	0.022	31.029	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	ASN	0	-0.059	-0.034	31.941	0.007	0.007	0.000	0.000	0.000	0.000
175	A	186	THR	0	0.018	0.002	33.663	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	187	THR	0	0.007	-0.003	31.832	0.006	0.006	0.000	0.000	0.000	0.000
177	A	188	ASN	0	-0.045	-0.022	27.566	0.011	0.011	0.000	0.000	0.000	0.000
178	A	189	ILE	0	0.013	0.009	24.241	-0.010	-0.010	0.000	0.000	0.000	0.000
179	A	190	GLY	0	-0.024	0.013	25.308	0.013	0.013	0.000	0.000	0.000	0.000
180	A	191	SER	0	-0.023	-0.020	21.741	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	192	ILE	0	0.080	0.045	20.582	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	193	HIS	0	0.019	-0.009	24.112	0.011	0.011	0.000	0.000	0.000	0.000
183	A	194	ALA	0	-0.001	0.003	22.358	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	195	HIS	0	-0.024	-0.027	23.606	0.004	0.004	0.000	0.000	0.000	0.000
185	A	196	TYR	0	0.038	0.000	16.361	-0.026	-0.026	0.000	0.000	0.000	0.000
186	A	197	LYS	1	0.774	0.855	16.111	0.217	0.217	0.000	0.000	0.000	0.000
187	A	198	ASP	-1	-0.805	-0.907	19.000	-0.063	-0.063	0.000	0.000	0.000	0.000
188	A	199	PHE	0	0.019	-0.010	16.995	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.015	-0.010	13.669	0.029	0.029	0.000	0.000	0.000	0.000
190	A	201	GLU	-1	-0.870	-0.917	12.887	-0.306	-0.306	0.000	0.000	0.000	0.000
191	A	202	GLY	0	-0.058	-0.028	14.767	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	203	LYS	1	0.899	0.928	15.288	0.179	0.179	0.000	0.000	0.000	0.000
193	A	204	GLY	0	0.062	0.051	18.900	0.011	0.011	0.000	0.000	0.000	0.000
194	A	205	ILE	0	-0.088	-0.056	20.370	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	206	PHE	0	-0.020	0.016	20.771	0.000	0.000	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.865	-0.925	20.411	0.012	0.012	0.000	0.000	0.000	0.000
197	A	208	SER	0	-0.059	-0.040	18.324	0.002	0.002	0.000	0.000	0.000	0.000
198	A	209	GLU	-1	-0.942	-0.984	16.022	0.405	0.405	0.000	0.000	0.000	0.000
199	A	210	ASP	-1	-0.904	-0.965	18.735	0.186	0.186	0.000	0.000	0.000	0.000
200	A	211	GLU	-1	-0.870	-0.948	21.965	0.055	0.055	0.000	0.000	0.000	0.000
201	A	212	PHE	0	-0.058	-0.011	20.031	0.009	0.009	0.000	0.000	0.000	0.000
202	A	213	LEU	0	-0.043	-0.051	21.025	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	214	ASP	-1	-1.004	-0.987	23.972	0.089	0.089	0.000	0.000	0.000	0.000
204	A	215	TYR	0	0.042	0.010	26.374	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	216	TRP	0	-0.044	-0.024	24.535	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	217	ARG	1	0.848	0.927	23.915	-0.188	-0.188	0.000	0.000	0.000	0.000
207	A	1	NME	0	-0.001	0.010	29.221	-0.009	-0.009	0.000	0.000	0.000	0.000

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