FMO DATABASE

FMODB ID: 6YY1Z

Calculation Name: 1SCZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SCZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0AFG6

Base Structure: X-ray

Registration Date: 2023-09-21

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2792780.721149
FMO2-HF: Nuclear repulsion	2700384.859034
FMO2-HF: Total energy	-92395.862115
FMO2-MP2: Total energy	-92661.413068

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:172:ALA)

Summations of interaction energy for fragment #1(A:172:ALA)

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.
-0.014	1.327	-0.004	-0.673	-0.665	0.003

Interaction energy analysis for fragmet #1(A:172:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.005

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	174	SER	0	0.069	0.036	3.834	0.285	1.626	-0.004	-0.673	-0.665	0.003
4	A	175	GLU	-1	-0.927	-0.953	6.356	0.270	0.270	0.000	0.000	0.000	0.000
5	A	176	LYS	1	0.940	0.972	6.650	-0.468	-0.468	0.000	0.000	0.000	0.000
6	A	177	ARG	1	0.988	0.992	8.207	0.085	0.085	0.000	0.000	0.000	0.000
7	A	178	VAL	0	-0.011	-0.009	11.535	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	179	PRO	0	0.012	0.004	13.727	0.008	0.008	0.000	0.000	0.000	0.000
9	A	180	MET	0	0.005	0.014	17.343	0.010	0.010	0.000	0.000	0.000	0.000
10	A	181	THR	0	0.033	0.010	20.103	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	182	ARG	1	1.071	0.999	22.478	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	183	LEU	0	-0.024	0.002	25.989	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	184	ARG	1	1.010	0.990	20.163	-0.086	-0.086	0.000	0.000	0.000	0.000
14	A	185	LYS	1	0.906	0.967	23.922	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	186	ARG	1	1.006	1.017	25.833	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	187	VAL	0	-0.041	-0.013	27.232	0.000	0.000	0.000	0.000	0.000	0.000
17	A	188	ALA	0	0.019	-0.024	25.283	0.002	0.002	0.000	0.000	0.000	0.000
18	A	189	GLU	-1	-0.905	-0.964	27.409	0.018	0.018	0.000	0.000	0.000	0.000
19	A	190	ARG	1	0.961	0.982	29.830	-0.029	-0.029	0.000	0.000	0.000	0.000
20	A	191	LEU	0	0.020	0.047	28.352	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	192	LEU	0	-0.020	-0.009	29.132	0.000	0.000	0.000	0.000	0.000	0.000
22	A	193	GLU	-1	-0.910	-0.955	32.237	0.017	0.017	0.000	0.000	0.000	0.000
23	A	194	ALA	0	0.028	-0.002	35.325	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	195	LYS	1	0.935	0.966	33.392	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	196	ASN	0	-0.057	-0.032	33.667	0.001	0.001	0.000	0.000	0.000	0.000
26	A	197	SER	0	-0.009	0.008	37.571	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	198	THR	0	-0.073	-0.023	39.471	0.000	0.000	0.000	0.000	0.000	0.000
28	A	199	ALA	0	0.004	0.006	40.800	0.001	0.001	0.000	0.000	0.000	0.000
29	A	200	MET	0	-0.055	-0.010	35.961	0.001	0.001	0.000	0.000	0.000	0.000
30	A	201	LEU	0	-0.023	0.013	40.819	0.000	0.000	0.000	0.000	0.000	0.000
31	A	202	THR	0	-0.015	-0.034	39.519	0.001	0.001	0.000	0.000	0.000	0.000
32	A	203	THR	0	-0.014	0.018	41.993	0.000	0.000	0.000	0.000	0.000	0.000
33	A	204	PHE	0	0.009	-0.024	39.263	0.002	0.002	0.000	0.000	0.000	0.000
34	A	205	ASN	0	0.058	0.029	44.620	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	206	GLU	-1	-0.873	-0.918	45.122	0.034	0.034	0.000	0.000	0.000	0.000
36	A	207	VAL	0	-0.029	-0.020	46.110	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	208	ASN	0	0.101	0.033	47.440	0.003	0.003	0.000	0.000	0.000	0.000
38	A	209	MET	0	0.004	-0.002	45.379	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	210	LYS	1	0.882	0.943	48.753	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	211	PRO	0	0.037	0.027	51.263	0.000	0.000	0.000	0.000	0.000	0.000
41	A	212	ILE	0	0.058	0.031	48.779	0.000	0.000	0.000	0.000	0.000	0.000
42	A	213	MET	0	-0.094	-0.056	46.583	0.000	0.000	0.000	0.000	0.000	0.000
43	A	214	ASP	-1	-0.834	-0.918	50.030	0.027	0.027	0.000	0.000	0.000	0.000
44	A	215	LEU	0	0.026	0.022	53.482	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	216	ARG	1	0.817	0.893	45.163	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	217	LYS	1	0.902	0.949	49.346	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	218	GLN	0	-0.003	0.016	52.830	0.000	0.000	0.000	0.000	0.000	0.000
48	A	219	TYR	0	0.017	-0.001	55.458	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	220	GLY	0	0.006	0.011	52.216	0.000	0.000	0.000	0.000	0.000	0.000
50	A	221	GLU	-1	-0.898	-0.951	52.982	0.023	0.023	0.000	0.000	0.000	0.000
51	A	222	ALA	0	0.029	-0.002	54.491	0.000	0.000	0.000	0.000	0.000	0.000
52	A	223	PHE	0	-0.023	-0.008	51.555	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	224	GLU	-1	-0.950	-0.982	49.053	0.029	0.029	0.000	0.000	0.000	0.000
54	A	225	LYS	1	0.883	0.948	53.114	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	226	ARG	1	0.950	0.991	56.223	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	227	HIS	0	-0.031	-0.021	53.848	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	228	GLY	0	0.009	0.014	52.746	0.000	0.000	0.000	0.000	0.000	0.000
58	A	229	ILE	0	-0.070	-0.040	46.270	0.001	0.001	0.000	0.000	0.000	0.000
59	A	230	ARG	1	1.004	1.016	43.682	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	231	LEU	0	0.040	0.038	48.163	0.000	0.000	0.000	0.000	0.000	0.000
61	A	232	GLY	0	-0.029	-0.010	45.521	0.001	0.001	0.000	0.000	0.000	0.000
62	A	233	PHE	0	0.040	-0.003	43.748	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	234	MET	0	0.038	0.014	40.173	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	235	SER	0	-0.018	0.004	44.872	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	236	PHE	0	0.033	0.005	48.380	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	237	TYR	0	0.024	-0.009	42.458	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	238	VAL	0	0.016	0.011	45.832	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	239	LYS	1	0.913	0.959	48.089	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	240	ALA	0	0.032	0.022	49.748	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	241	VAL	0	-0.002	-0.010	46.051	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	242	VAL	0	-0.017	-0.004	49.505	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	243	GLU	-1	-0.840	-0.915	52.037	0.018	0.018	0.000	0.000	0.000	0.000
73	A	244	ALA	0	0.015	0.003	51.126	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	245	LEU	0	-0.044	-0.039	48.534	0.000	0.000	0.000	0.000	0.000	0.000
75	A	246	LYS	1	0.889	0.957	52.515	-0.019	-0.019	0.000	0.000	0.000	0.000
76	A	247	ARG	1	0.873	0.941	56.082	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	248	TYR	0	-0.028	-0.002	53.224	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	249	PRO	0	0.032	0.012	53.318	0.001	0.001	0.000	0.000	0.000	0.000
79	A	250	GLU	-1	-0.782	-0.869	52.945	0.016	0.016	0.000	0.000	0.000	0.000
80	A	251	VAL	0	-0.054	-0.036	47.901	0.001	0.001	0.000	0.000	0.000	0.000
81	A	252	ASN	0	-0.030	-0.009	48.665	0.002	0.002	0.000	0.000	0.000	0.000
82	A	253	ALA	0	0.028	0.042	50.536	0.000	0.000	0.000	0.000	0.000	0.000
83	A	254	SER	0	-0.022	-0.012	46.557	0.001	0.001	0.000	0.000	0.000	0.000
84	A	255	ILE	0	0.001	0.009	47.066	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	256	ASP	-1	-1.017	-1.003	46.960	0.016	0.016	0.000	0.000	0.000	0.000
86	A	257	GLY	0	0.016	0.009	47.905	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	258	ASP	-1	-0.985	-0.990	49.589	0.011	0.011	0.000	0.000	0.000	0.000
88	A	259	ASP	-1	-0.911	-0.943	52.186	0.011	0.011	0.000	0.000	0.000	0.000
89	A	260	VAL	0	-0.015	-0.011	51.726	0.001	0.001	0.000	0.000	0.000	0.000
90	A	261	VAL	0	-0.025	-0.021	51.032	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	262	TYR	0	-0.026	-0.045	52.006	0.001	0.001	0.000	0.000	0.000	0.000
92	A	263	HIS	1	0.802	0.893	48.608	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	264	ASN	0	-0.025	-0.011	53.664	0.000	0.000	0.000	0.000	0.000	0.000
94	A	265	TYR	0	0.056	0.026	49.526	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	266	PHE	0	-0.004	-0.023	51.168	0.000	0.000	0.000	0.000	0.000	0.000
96	A	267	ASP	-1	-0.788	-0.886	46.762	0.022	0.022	0.000	0.000	0.000	0.000
97	A	268	VAL	0	-0.023	-0.016	43.966	0.000	0.000	0.000	0.000	0.000	0.000
98	A	269	SER	0	0.016	0.007	39.826	0.000	0.000	0.000	0.000	0.000	0.000
99	A	270	MET	0	0.013	-0.005	38.895	0.000	0.000	0.000	0.000	0.000	0.000
100	A	271	ALA	0	-0.024	-0.010	34.441	0.001	0.001	0.000	0.000	0.000	0.000
101	A	272	VAL	0	-0.019	-0.006	33.959	0.001	0.001	0.000	0.000	0.000	0.000
102	A	273	SER	0	-0.036	-0.025	29.351	0.001	0.001	0.000	0.000	0.000	0.000
103	A	274	THR	0	-0.035	-0.039	28.256	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	275	PRO	0	0.013	-0.004	25.938	0.006	0.006	0.000	0.000	0.000	0.000
105	A	276	ARG	1	0.907	0.953	24.126	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	277	GLY	0	-0.009	0.004	25.632	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	278	LEU	0	0.002	0.006	26.498	0.000	0.000	0.000	0.000	0.000	0.000
108	A	279	VAL	0	-0.010	0.001	29.874	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	280	THR	0	0.019	-0.005	33.017	0.001	0.001	0.000	0.000	0.000	0.000
110	A	281	PRO	0	-0.017	0.009	36.304	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	282	VAL	0	0.000	0.004	39.219	0.001	0.001	0.000	0.000	0.000	0.000
112	A	283	LEU	0	-0.070	-0.023	42.781	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	284	ARG	1	0.862	0.896	44.216	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	285	ASP	-1	-0.827	-0.894	48.714	0.019	0.019	0.000	0.000	0.000	0.000
115	A	286	VAL	0	-0.016	-0.012	47.789	0.000	0.000	0.000	0.000	0.000	0.000
116	A	287	ASP	-1	-0.948	-0.982	51.084	0.019	0.019	0.000	0.000	0.000	0.000
117	A	288	THR	0	-0.058	-0.027	54.421	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	289	LEU	0	-0.019	0.006	50.073	0.000	0.000	0.000	0.000	0.000	0.000
119	A	290	GLY	0	0.034	0.015	54.130	0.000	0.000	0.000	0.000	0.000	0.000
120	A	291	MET	0	0.023	-0.015	51.639	0.000	0.000	0.000	0.000	0.000	0.000
121	A	292	ALA	0	-0.003	0.002	50.835	0.001	0.001	0.000	0.000	0.000	0.000
122	A	293	ASP	-1	-0.867	-0.941	50.535	0.022	0.022	0.000	0.000	0.000	0.000
123	A	294	ILE	0	-0.005	0.006	47.383	0.001	0.001	0.000	0.000	0.000	0.000
124	A	295	GLU	-1	-0.829	-0.920	45.886	0.034	0.034	0.000	0.000	0.000	0.000
125	A	296	LYS	1	0.875	0.945	45.549	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	297	LYS	1	0.970	0.993	45.516	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	298	ILE	0	0.027	0.020	41.280	0.001	0.001	0.000	0.000	0.000	0.000
128	A	299	LYS	1	0.931	0.967	41.127	-0.031	-0.031	0.000	0.000	0.000	0.000
129	A	300	GLU	-1	-0.899	-0.957	40.880	0.028	0.028	0.000	0.000	0.000	0.000
130	A	301	LEU	0	0.022	-0.002	39.884	0.001	0.001	0.000	0.000	0.000	0.000
131	A	302	ALA	0	-0.008	-0.003	37.122	0.002	0.002	0.000	0.000	0.000	0.000
132	A	303	VAL	0	-0.025	-0.012	36.019	0.003	0.003	0.000	0.000	0.000	0.000
133	A	304	LYS	1	0.996	1.004	36.159	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	305	GLY	0	-0.005	0.011	34.295	0.001	0.001	0.000	0.000	0.000	0.000
135	A	306	ARG	1	0.924	0.983	32.141	-0.051	-0.051	0.000	0.000	0.000	0.000
136	A	307	ASP	-1	-0.920	-0.962	31.505	0.048	0.048	0.000	0.000	0.000	0.000
137	A	308	GLY	0	-0.054	-0.023	31.774	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	309	LYS	1	0.893	0.938	32.628	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	310	LEU	0	-0.009	-0.004	35.116	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	311	THR	0	-0.018	-0.025	36.321	0.000	0.000	0.000	0.000	0.000	0.000
141	A	312	VAL	0	0.027	-0.009	38.178	0.001	0.001	0.000	0.000	0.000	0.000
142	A	313	GLU	-1	-0.911	-0.951	39.040	0.021	0.021	0.000	0.000	0.000	0.000
143	A	314	ASP	-1	-0.842	-0.907	39.785	0.028	0.028	0.000	0.000	0.000	0.000
144	A	315	LEU	0	-0.068	-0.046	35.684	0.002	0.002	0.000	0.000	0.000	0.000
145	A	316	THR	0	-0.035	0.016	39.068	0.000	0.000	0.000	0.000	0.000	0.000
146	A	317	GLY	0	0.043	0.039	41.340	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	318	GLY	0	-0.015	-0.006	42.487	0.002	0.002	0.000	0.000	0.000	0.000
148	A	319	ASN	0	-0.024	-0.015	44.576	0.000	0.000	0.000	0.000	0.000	0.000
149	A	320	PHE	0	0.030	0.016	44.267	0.000	0.000	0.000	0.000	0.000	0.000
150	A	321	THR	0	-0.009	-0.038	38.063	0.001	0.001	0.000	0.000	0.000	0.000
151	A	322	ILE	0	0.013	0.028	40.922	0.000	0.000	0.000	0.000	0.000	0.000
152	A	323	THR	0	-0.022	-0.022	34.537	0.002	0.002	0.000	0.000	0.000	0.000
153	A	324	ASN	0	0.040	0.006	36.430	0.000	0.000	0.000	0.000	0.000	0.000
154	A	325	GLY	0	0.058	0.032	33.374	0.003	0.003	0.000	0.000	0.000	0.000
155	A	326	GLY	0	0.036	0.003	33.535	0.004	0.004	0.000	0.000	0.000	0.000
156	A	327	VAL	0	-0.080	-0.026	32.861	0.001	0.001	0.000	0.000	0.000	0.000
157	A	328	PHE	0	-0.038	-0.032	29.304	0.003	0.003	0.000	0.000	0.000	0.000
158	A	329	GLY	0	0.009	0.018	30.733	0.005	0.005	0.000	0.000	0.000	0.000
159	A	330	SER	0	-0.038	-0.007	32.718	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	331	LEU	0	0.044	0.025	33.785	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	332	MET	0	0.028	-0.008	35.694	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	333	SER	0	-0.075	-0.028	33.534	0.004	0.004	0.000	0.000	0.000	0.000
163	A	334	THR	0	0.055	0.001	34.355	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	335	PRO	0	-0.036	0.021	34.526	0.003	0.003	0.000	0.000	0.000	0.000
165	A	336	ILE	0	0.035	0.015	32.515	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	337	ILE	0	0.043	0.014	35.503	0.001	0.001	0.000	0.000	0.000	0.000
167	A	338	ASN	0	-0.059	-0.013	36.844	0.001	0.001	0.000	0.000	0.000	0.000
168	A	339	PRO	0	-0.021	0.010	36.275	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	340	PRO	0	-0.013	-0.014	39.176	0.001	0.001	0.000	0.000	0.000	0.000
170	A	341	GLN	0	0.042	0.038	41.561	0.000	0.000	0.000	0.000	0.000	0.000
171	A	342	SER	0	0.081	0.025	42.754	0.000	0.000	0.000	0.000	0.000	0.000
172	A	343	ALA	0	-0.016	-0.014	43.047	0.000	0.000	0.000	0.000	0.000	0.000
173	A	344	ILE	0	-0.081	-0.024	37.103	0.001	0.001	0.000	0.000	0.000	0.000
174	A	345	LEU	0	0.020	0.018	41.454	0.000	0.000	0.000	0.000	0.000	0.000
175	A	346	GLY	0	-0.019	-0.021	38.570	0.002	0.002	0.000	0.000	0.000	0.000
176	A	347	MET	0	-0.054	-0.023	38.896	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	348	HIS	0	-0.028	-0.035	35.854	0.006	0.006	0.000	0.000	0.000	0.000
178	A	349	ALA	0	-0.006	-0.010	36.362	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	350	ILE	0	-0.039	-0.006	38.369	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	351	LYS	1	0.911	0.940	37.480	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	352	ASP	-1	-0.896	-0.935	42.079	0.036	0.036	0.000	0.000	0.000	0.000
182	A	353	ARG	1	0.816	0.886	44.188	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	354	PRO	0	-0.010	-0.004	46.372	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	355	MET	0	-0.014	-0.009	48.562	0.001	0.001	0.000	0.000	0.000	0.000
185	A	356	ALA	0	0.014	0.012	52.002	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	357	VAL	0	0.010	-0.001	55.354	0.000	0.000	0.000	0.000	0.000	0.000
187	A	358	ASN	0	-0.014	-0.012	57.923	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	359	GLY	0	0.005	0.005	60.569	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	360	GLN	0	-0.016	0.003	59.434	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	361	VAL	0	-0.015	0.004	53.078	0.001	0.001	0.000	0.000	0.000	0.000
191	A	362	GLU	-1	-0.901	-0.964	54.290	0.024	0.024	0.000	0.000	0.000	0.000
192	A	363	ILE	0	-0.033	-0.015	48.101	0.001	0.001	0.000	0.000	0.000	0.000
193	A	364	LEU	0	0.008	0.013	49.512	0.000	0.000	0.000	0.000	0.000	0.000
194	A	365	PRO	0	0.032	0.012	46.156	0.002	0.002	0.000	0.000	0.000	0.000
195	A	366	MET	0	-0.017	0.007	45.378	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	367	MET	0	-0.010	0.006	41.498	0.003	0.003	0.000	0.000	0.000	0.000
197	A	368	TYR	0	0.001	0.006	40.579	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	369	LEU	0	-0.028	-0.012	41.664	0.002	0.002	0.000	0.000	0.000	0.000
199	A	370	ALA	0	0.015	0.004	39.491	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	371	LEU	0	0.017	0.017	41.583	0.001	0.001	0.000	0.000	0.000	0.000
201	A	372	SER	0	-0.022	-0.034	38.247	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	373	TYR	0	0.000	-0.014	41.435	0.000	0.000	0.000	0.000	0.000	0.000
203	A	374	ASP	-1	-0.692	-0.858	43.607	0.022	0.022	0.000	0.000	0.000	0.000
204	A	375	HIS	0	-0.003	-0.012	44.569	0.000	0.000	0.000	0.000	0.000	0.000
205	A	376	ARG	1	0.820	0.913	44.626	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	377	LEU	0	-0.017	-0.004	48.235	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	378	ILE	0	-0.002	0.023	47.084	0.000	0.000	0.000	0.000	0.000	0.000
208	A	379	ASP	-1	-0.766	-0.883	49.397	0.018	0.018	0.000	0.000	0.000	0.000
209	A	380	GLY	0	0.002	-0.029	50.275	0.001	0.001	0.000	0.000	0.000	0.000
210	A	381	ARG	1	0.941	0.966	51.330	-0.015	-0.015	0.000	0.000	0.000	0.000
211	A	382	GLU	-1	-0.883	-0.944	52.684	0.018	0.018	0.000	0.000	0.000	0.000
212	A	383	SER	0	-0.021	0.004	47.776	0.001	0.001	0.000	0.000	0.000	0.000
213	A	384	VAL	0	-0.016	-0.016	49.510	0.001	0.001	0.000	0.000	0.000	0.000
214	A	385	GLY	0	0.020	0.011	51.066	0.000	0.000	0.000	0.000	0.000	0.000
215	A	386	PHE	0	0.030	0.018	47.357	0.000	0.000	0.000	0.000	0.000	0.000
216	A	387	LEU	0	-0.033	-0.027	45.576	0.001	0.001	0.000	0.000	0.000	0.000
217	A	388	VAL	0	-0.015	-0.008	49.409	0.001	0.001	0.000	0.000	0.000	0.000
218	A	389	THR	0	0.017	0.011	52.484	0.000	0.000	0.000	0.000	0.000	0.000
219	A	390	ILE	0	-0.009	-0.007	47.315	0.000	0.000	0.000	0.000	0.000	0.000
220	A	391	LYS	1	0.839	0.922	50.103	-0.026	-0.026	0.000	0.000	0.000	0.000
221	A	392	GLU	-1	-0.923	-0.972	51.093	0.021	0.021	0.000	0.000	0.000	0.000
222	A	393	LEU	0	-0.035	-0.015	53.222	0.000	0.000	0.000	0.000	0.000	0.000
223	A	394	LEU	0	-0.071	-0.034	47.511	0.001	0.001	0.000	0.000	0.000	0.000
224	A	395	GLU	-1	-0.846	-0.928	51.761	0.027	0.027	0.000	0.000	0.000	0.000
225	A	396	ASP	-1	-0.851	-0.935	53.621	0.020	0.020	0.000	0.000	0.000	0.000
226	A	397	PRO	0	-0.004	-0.007	53.750	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	398	THR	0	-0.007	0.008	56.228	0.000	0.000	0.000	0.000	0.000	0.000
228	A	399	ARG	1	0.916	1.047	57.758	-0.021	-0.021	0.000	0.000	0.000	0.000
229	A	400	LEU	0	-0.032	-0.018	54.462	0.000	0.000	0.000	0.000	0.000	0.000
230	A	401	LEU	0	-0.073	-0.019	58.992	0.000	0.000	0.000	0.000	0.000	0.000
231	A	402	LEU	0	-0.046	-0.034	62.327	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	403	ASP	-1	-0.694	-0.687	61.591	0.016	0.016	0.000	0.000	0.000	0.000
233	A	404	VAL	0	-0.285	-0.371	60.092	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:172:ALA)