FMO DATABASE

FMODB ID: R8878

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	OptAll
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	-2797960.200686
FMO2-HF: Nuclear repulsion	2705562.507094
FMO2-HF: Total energy	-92397.693591
FMO2-MP2: Total energy	-92663.082354

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.
-2.841	-1.592	-0.009	-0.663	-0.577	0.002

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 : 0.037 / q_NPA : 0.002

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	0.068	0.033	3.790	-1.485	-0.236	-0.009	-0.663	-0.577	0.002
4	A	175	GLU	-1	-0.863	-0.916	6.433	0.171	0.171	0.000	0.000	0.000	0.000
5	A	176	LYS	1	0.940	0.961	6.436	-0.715	-0.715	0.000	0.000	0.000	0.000
6	A	177	ARG	1	0.911	0.953	8.343	-0.335	-0.335	0.000	0.000	0.000	0.000
7	A	178	VAL	0	0.012	-0.001	11.520	0.132	0.132	0.000	0.000	0.000	0.000
8	A	179	PRO	0	0.012	0.006	14.015	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	180	MET	0	0.005	0.013	17.778	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	181	THR	0	0.058	0.023	20.258	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	182	ARG	1	1.007	0.990	22.763	-0.163	-0.163	0.000	0.000	0.000	0.000
12	A	183	LEU	0	-0.001	0.021	25.848	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	184	ARG	1	1.008	0.986	20.354	-0.120	-0.120	0.000	0.000	0.000	0.000
14	A	185	LYS	1	0.818	0.899	23.494	-0.115	-0.115	0.000	0.000	0.000	0.000
15	A	186	ARG	1	1.022	1.026	25.822	-0.103	-0.103	0.000	0.000	0.000	0.000
16	A	187	VAL	0	-0.011	0.000	27.064	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	188	ALA	0	0.039	0.015	25.062	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	189	GLU	-1	-0.808	-0.908	27.219	0.081	0.081	0.000	0.000	0.000	0.000
19	A	190	ARG	1	0.881	0.922	29.866	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	191	LEU	0	0.021	0.027	28.043	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	192	LEU	0	-0.022	-0.004	28.870	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	193	GLU	-1	-0.893	-0.945	31.698	0.029	0.029	0.000	0.000	0.000	0.000
23	A	194	ALA	0	0.026	0.008	34.911	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	195	LYS	1	0.904	0.959	32.906	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	196	ASN	0	-0.035	-0.026	33.555	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	197	SER	0	-0.010	0.004	37.286	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	198	THR	0	-0.055	-0.026	38.907	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	199	ALA	0	-0.014	-0.001	40.188	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	200	MET	0	-0.063	-0.014	35.128	0.000	0.000	0.000	0.000	0.000	0.000
30	A	201	LEU	0	-0.017	0.010	39.840	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	202	THR	0	-0.036	-0.043	38.574	0.001	0.001	0.000	0.000	0.000	0.000
32	A	203	THR	0	-0.006	0.017	41.053	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	204	PHE	0	0.019	-0.017	38.267	0.001	0.001	0.000	0.000	0.000	0.000
34	A	205	ASN	0	0.015	-0.007	43.740	0.000	0.000	0.000	0.000	0.000	0.000
35	A	206	GLU	-1	-0.781	-0.859	44.112	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	207	VAL	0	0.023	0.019	45.176	0.001	0.001	0.000	0.000	0.000	0.000
37	A	208	ASN	0	0.089	0.015	46.375	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	209	MET	0	-0.002	-0.003	44.378	0.002	0.002	0.000	0.000	0.000	0.000
39	A	210	LYS	1	0.861	0.926	47.698	0.013	0.013	0.000	0.000	0.000	0.000
40	A	211	PRO	0	0.050	0.032	50.228	0.001	0.001	0.000	0.000	0.000	0.000
41	A	212	ILE	0	0.039	0.025	48.185	0.001	0.001	0.000	0.000	0.000	0.000
42	A	213	MET	0	-0.061	-0.037	45.085	0.001	0.001	0.000	0.000	0.000	0.000
43	A	214	ASP	-1	-0.780	-0.858	48.967	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	215	LEU	0	0.043	0.023	52.524	0.001	0.001	0.000	0.000	0.000	0.000
45	A	216	ARG	1	0.792	0.887	44.840	0.004	0.004	0.000	0.000	0.000	0.000
46	A	217	LYS	1	0.802	0.898	49.138	0.011	0.011	0.000	0.000	0.000	0.000
47	A	218	GLN	0	-0.014	0.005	52.100	0.001	0.001	0.000	0.000	0.000	0.000
48	A	219	TYR	0	0.028	0.010	54.517	0.001	0.001	0.000	0.000	0.000	0.000
49	A	220	GLY	0	-0.001	0.005	51.279	0.001	0.001	0.000	0.000	0.000	0.000
50	A	221	GLU	-1	-0.835	-0.901	52.159	0.002	0.002	0.000	0.000	0.000	0.000
51	A	222	ALA	0	0.070	0.024	53.500	0.001	0.001	0.000	0.000	0.000	0.000
52	A	223	PHE	0	-0.012	-0.010	51.166	0.001	0.001	0.000	0.000	0.000	0.000
53	A	224	GLU	-1	-0.898	-0.958	48.087	0.008	0.008	0.000	0.000	0.000	0.000
54	A	225	LYS	1	0.805	0.880	52.273	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	226	ARG	1	0.894	0.957	55.451	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	227	HIS	0	-0.010	0.001	53.276	0.001	0.001	0.000	0.000	0.000	0.000
57	A	228	GLY	0	0.029	0.022	52.018	0.001	0.001	0.000	0.000	0.000	0.000
58	A	229	ILE	0	-0.094	-0.058	45.555	0.001	0.001	0.000	0.000	0.000	0.000
59	A	230	ARG	1	0.954	0.989	42.399	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	231	LEU	0	0.014	0.022	47.164	0.001	0.001	0.000	0.000	0.000	0.000
61	A	232	GLY	0	0.005	0.015	45.008	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	233	PHE	0	0.064	0.004	42.317	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	234	MET	0	0.026	0.017	39.307	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	235	SER	0	-0.043	-0.034	44.321	0.000	0.000	0.000	0.000	0.000	0.000
65	A	236	PHE	0	0.020	0.007	47.938	0.000	0.000	0.000	0.000	0.000	0.000
66	A	237	TYR	0	0.036	-0.003	41.723	0.000	0.000	0.000	0.000	0.000	0.000
67	A	238	VAL	0	0.014	0.004	44.922	0.000	0.000	0.000	0.000	0.000	0.000
68	A	239	LYS	1	0.816	0.902	47.241	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	240	ALA	0	0.037	0.024	48.935	0.000	0.000	0.000	0.000	0.000	0.000
70	A	241	VAL	0	-0.012	-0.012	45.154	0.000	0.000	0.000	0.000	0.000	0.000
71	A	242	VAL	0	-0.021	-0.011	48.572	0.000	0.000	0.000	0.000	0.000	0.000
72	A	243	GLU	-1	-0.833	-0.912	51.164	0.005	0.005	0.000	0.000	0.000	0.000
73	A	244	ALA	0	0.004	0.004	50.142	0.000	0.000	0.000	0.000	0.000	0.000
74	A	245	LEU	0	-0.040	-0.044	47.599	0.000	0.000	0.000	0.000	0.000	0.000
75	A	246	LYS	1	0.822	0.912	51.684	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	247	ARG	1	0.799	0.883	55.322	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	248	TYR	0	-0.020	0.004	52.444	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	249	PRO	0	0.042	0.026	52.587	0.001	0.001	0.000	0.000	0.000	0.000
79	A	250	GLU	-1	-0.795	-0.886	51.864	0.009	0.009	0.000	0.000	0.000	0.000
80	A	251	VAL	0	-0.071	-0.047	47.170	0.001	0.001	0.000	0.000	0.000	0.000
81	A	252	ASN	0	-0.023	-0.001	47.926	0.001	0.001	0.000	0.000	0.000	0.000
82	A	253	ALA	0	0.033	0.040	49.932	0.002	0.002	0.000	0.000	0.000	0.000
83	A	254	SER	0	-0.029	-0.014	45.609	0.000	0.000	0.000	0.000	0.000	0.000
84	A	255	ILE	0	-0.035	-0.007	47.044	0.000	0.000	0.000	0.000	0.000	0.000
85	A	256	ASP	-1	-0.985	-0.999	46.671	0.026	0.026	0.000	0.000	0.000	0.000
86	A	257	GLY	0	-0.001	0.006	47.620	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	258	ASP	-1	-0.999	-0.997	49.187	0.016	0.016	0.000	0.000	0.000	0.000
88	A	259	ASP	-1	-0.888	-0.935	51.561	0.014	0.014	0.000	0.000	0.000	0.000
89	A	260	VAL	0	-0.034	-0.029	51.377	0.000	0.000	0.000	0.000	0.000	0.000
90	A	261	VAL	0	0.003	0.008	50.382	0.000	0.000	0.000	0.000	0.000	0.000
91	A	262	TYR	0	-0.035	-0.056	51.382	0.000	0.000	0.000	0.000	0.000	0.000
92	A	263	HIS	1	0.784	0.897	48.127	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	264	ASN	0	-0.003	-0.005	53.297	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	265	TYR	0	0.020	0.010	48.948	0.000	0.000	0.000	0.000	0.000	0.000
95	A	266	PHE	0	0.015	-0.008	50.794	0.000	0.000	0.000	0.000	0.000	0.000
96	A	267	ASP	-1	-0.773	-0.877	46.179	0.023	0.023	0.000	0.000	0.000	0.000
97	A	268	VAL	0	-0.022	-0.006	43.626	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	269	SER	0	0.020	0.012	39.378	0.001	0.001	0.000	0.000	0.000	0.000
99	A	270	MET	0	-0.016	-0.006	37.560	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	271	ALA	0	-0.017	-0.014	33.760	0.003	0.003	0.000	0.000	0.000	0.000
101	A	272	VAL	0	-0.031	-0.017	33.703	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	273	SER	0	-0.010	0.000	28.753	0.002	0.002	0.000	0.000	0.000	0.000
103	A	274	THR	0	-0.017	-0.025	28.106	0.003	0.003	0.000	0.000	0.000	0.000
104	A	275	PRO	0	0.015	0.002	25.479	0.001	0.001	0.000	0.000	0.000	0.000
105	A	276	ARG	1	0.906	0.957	23.973	-0.110	-0.110	0.000	0.000	0.000	0.000
106	A	277	GLY	0	-0.015	-0.004	24.982	0.007	0.007	0.000	0.000	0.000	0.000
107	A	278	LEU	0	-0.011	-0.003	25.833	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	279	VAL	0	-0.021	-0.004	29.131	0.005	0.005	0.000	0.000	0.000	0.000
109	A	280	THR	0	0.025	-0.002	32.439	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	281	PRO	0	0.004	0.009	35.660	0.000	0.000	0.000	0.000	0.000	0.000
111	A	282	VAL	0	0.000	0.017	38.764	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	283	LEU	0	-0.046	-0.020	42.341	0.000	0.000	0.000	0.000	0.000	0.000
113	A	284	ARG	1	0.832	0.880	44.240	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	285	ASP	-1	-0.816	-0.905	47.969	0.017	0.017	0.000	0.000	0.000	0.000
115	A	286	VAL	0	-0.005	0.009	47.164	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	287	ASP	-1	-0.843	-0.915	50.463	0.010	0.010	0.000	0.000	0.000	0.000
117	A	288	THR	0	-0.013	-0.006	53.753	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	289	LEU	0	-0.021	0.005	49.533	0.000	0.000	0.000	0.000	0.000	0.000
119	A	290	GLY	0	0.073	0.047	53.522	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	291	MET	0	0.013	-0.015	51.089	0.001	0.001	0.000	0.000	0.000	0.000
121	A	292	ALA	0	0.012	0.001	49.996	0.000	0.000	0.000	0.000	0.000	0.000
122	A	293	ASP	-1	-0.813	-0.911	49.644	0.013	0.013	0.000	0.000	0.000	0.000
123	A	294	ILE	0	0.043	0.033	46.484	0.002	0.002	0.000	0.000	0.000	0.000
124	A	295	GLU	-1	-0.811	-0.887	44.841	0.008	0.008	0.000	0.000	0.000	0.000
125	A	296	LYS	1	0.809	0.904	44.787	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	297	LYS	1	0.890	0.926	45.033	-0.024	-0.024	0.000	0.000	0.000	0.000
127	A	298	ILE	0	0.033	0.020	40.504	0.002	0.002	0.000	0.000	0.000	0.000
128	A	299	LYS	1	0.928	0.967	40.523	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	300	GLU	-1	-0.828	-0.901	40.478	0.030	0.030	0.000	0.000	0.000	0.000
130	A	301	LEU	0	0.031	0.006	39.576	0.003	0.003	0.000	0.000	0.000	0.000
131	A	302	ALA	0	0.009	0.008	36.488	0.003	0.003	0.000	0.000	0.000	0.000
132	A	303	VAL	0	-0.035	-0.011	35.539	0.003	0.003	0.000	0.000	0.000	0.000
133	A	304	LYS	1	0.831	0.916	35.819	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	305	GLY	0	0.013	0.010	33.791	0.005	0.005	0.000	0.000	0.000	0.000
135	A	306	ARG	1	0.889	0.954	31.509	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	307	ASP	-1	-0.881	-0.953	30.903	0.050	0.050	0.000	0.000	0.000	0.000
137	A	308	GLY	0	-0.056	-0.024	31.648	0.005	0.005	0.000	0.000	0.000	0.000
138	A	309	LYS	1	0.880	0.944	32.362	-0.053	-0.053	0.000	0.000	0.000	0.000
139	A	310	LEU	0	-0.003	0.004	34.432	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	311	THR	0	-0.013	-0.026	36.082	0.004	0.004	0.000	0.000	0.000	0.000
141	A	312	VAL	0	0.036	-0.006	38.192	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	313	GLU	-1	-0.889	-0.922	39.034	0.034	0.034	0.000	0.000	0.000	0.000
143	A	314	ASP	-1	-0.756	-0.851	39.196	0.036	0.036	0.000	0.000	0.000	0.000
144	A	315	LEU	0	-0.040	-0.020	35.392	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	316	THR	0	-0.044	-0.035	38.867	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	317	GLY	0	0.037	0.020	41.382	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	318	GLY	0	-0.031	-0.003	42.101	0.000	0.000	0.000	0.000	0.000	0.000
148	A	319	ASN	0	-0.013	-0.012	44.190	0.002	0.002	0.000	0.000	0.000	0.000
149	A	320	PHE	0	0.036	0.022	43.615	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	321	THR	0	-0.025	-0.034	37.351	0.003	0.003	0.000	0.000	0.000	0.000
151	A	322	ILE	0	0.022	0.025	39.984	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	323	THR	0	-0.012	-0.016	33.719	0.003	0.003	0.000	0.000	0.000	0.000
153	A	324	ASN	0	0.030	0.002	35.125	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	325	GLY	0	0.061	0.036	32.287	0.001	0.001	0.000	0.000	0.000	0.000
155	A	326	GLY	0	0.023	0.008	32.565	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	327	VAL	0	-0.086	-0.034	31.622	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	328	PHE	0	-0.028	-0.021	28.276	0.000	0.000	0.000	0.000	0.000	0.000
158	A	329	GLY	0	0.011	0.015	29.643	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	330	SER	0	-0.043	-0.010	31.270	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	331	LEU	0	0.025	0.008	32.517	0.003	0.003	0.000	0.000	0.000	0.000
161	A	332	MET	0	0.032	0.000	34.796	0.003	0.003	0.000	0.000	0.000	0.000
162	A	333	SER	0	-0.080	-0.036	32.593	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	334	THR	0	0.058	0.021	33.215	0.000	0.000	0.000	0.000	0.000	0.000
164	A	335	PRO	0	-0.024	0.005	33.611	0.001	0.001	0.000	0.000	0.000	0.000
165	A	336	ILE	0	0.017	0.000	31.698	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	337	ILE	0	0.026	0.009	34.954	0.002	0.002	0.000	0.000	0.000	0.000
167	A	338	ASN	0	-0.061	-0.023	36.443	0.005	0.005	0.000	0.000	0.000	0.000
168	A	339	PRO	0	-0.006	0.003	36.036	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	340	PRO	0	-0.011	-0.002	38.963	0.003	0.003	0.000	0.000	0.000	0.000
170	A	341	GLN	0	0.048	0.051	41.171	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	342	SER	0	0.064	0.006	42.428	0.000	0.000	0.000	0.000	0.000	0.000
172	A	343	ALA	0	-0.030	-0.028	42.303	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	344	ILE	0	-0.079	-0.024	36.305	0.002	0.002	0.000	0.000	0.000	0.000
174	A	345	LEU	0	0.025	0.021	40.671	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	346	GLY	0	-0.018	-0.022	37.800	0.002	0.002	0.000	0.000	0.000	0.000
176	A	347	MET	0	-0.037	-0.014	38.253	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	348	HIS	0	-0.014	-0.013	35.088	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	349	ALA	0	-0.005	-0.017	35.173	0.001	0.001	0.000	0.000	0.000	0.000
179	A	350	ILE	0	-0.019	-0.005	37.198	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	351	LYS	1	0.898	0.943	35.759	0.035	0.035	0.000	0.000	0.000	0.000
181	A	352	ASP	-1	-0.887	-0.936	41.126	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	353	ARG	1	0.785	0.855	43.113	0.021	0.021	0.000	0.000	0.000	0.000
183	A	354	PRO	0	0.002	-0.001	45.352	0.002	0.002	0.000	0.000	0.000	0.000
184	A	355	MET	0	-0.030	-0.011	48.373	0.000	0.000	0.000	0.000	0.000	0.000
185	A	356	ALA	0	0.012	0.011	50.894	0.000	0.000	0.000	0.000	0.000	0.000
186	A	357	VAL	0	0.012	0.003	54.268	0.001	0.001	0.000	0.000	0.000	0.000
187	A	358	ASN	0	-0.023	-0.018	56.915	0.000	0.000	0.000	0.000	0.000	0.000
188	A	359	GLY	0	0.006	0.013	59.536	0.000	0.000	0.000	0.000	0.000	0.000
189	A	360	GLN	0	-0.020	0.002	58.702	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	361	VAL	0	-0.014	-0.013	52.406	0.000	0.000	0.000	0.000	0.000	0.000
191	A	362	GLU	-1	-0.901	-0.951	53.128	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	363	ILE	0	-0.045	-0.030	47.228	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	364	LEU	0	0.013	0.015	48.466	0.001	0.001	0.000	0.000	0.000	0.000
194	A	365	PRO	0	0.022	0.002	44.938	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	366	MET	0	-0.016	0.030	44.290	0.002	0.002	0.000	0.000	0.000	0.000
196	A	367	MET	0	-0.034	-0.009	40.441	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	368	TYR	0	0.012	0.004	39.590	0.000	0.000	0.000	0.000	0.000	0.000
198	A	369	LEU	0	-0.031	-0.006	40.828	0.001	0.001	0.000	0.000	0.000	0.000
199	A	370	ALA	0	0.016	0.005	38.753	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	371	LEU	0	0.018	0.017	40.835	0.002	0.002	0.000	0.000	0.000	0.000
201	A	372	SER	0	-0.011	-0.022	37.280	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	373	TYR	0	-0.002	-0.013	40.459	0.002	0.002	0.000	0.000	0.000	0.000
203	A	374	ASP	-1	-0.678	-0.841	42.736	0.008	0.008	0.000	0.000	0.000	0.000
204	A	375	HIS	0	0.014	0.008	43.932	0.000	0.000	0.000	0.000	0.000	0.000
205	A	376	ARG	1	0.822	0.897	44.346	-0.014	-0.014	0.000	0.000	0.000	0.000
206	A	377	LEU	0	-0.010	0.011	47.706	0.001	0.001	0.000	0.000	0.000	0.000
207	A	378	ILE	0	-0.025	0.003	46.346	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	379	ASP	-1	-0.731	-0.876	48.562	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	380	GLY	0	0.008	0.021	49.149	0.000	0.000	0.000	0.000	0.000	0.000
210	A	381	ARG	1	0.833	0.893	50.189	0.000	0.000	0.000	0.000	0.000	0.000
211	A	382	GLU	-1	-0.822	-0.903	51.913	0.001	0.001	0.000	0.000	0.000	0.000
212	A	383	SER	0	-0.030	-0.027	46.889	0.000	0.000	0.000	0.000	0.000	0.000
213	A	384	VAL	0	-0.017	-0.016	48.580	0.000	0.000	0.000	0.000	0.000	0.000
214	A	385	GLY	0	0.029	0.018	50.021	0.000	0.000	0.000	0.000	0.000	0.000
215	A	386	PHE	0	0.030	0.024	46.174	0.000	0.000	0.000	0.000	0.000	0.000
216	A	387	LEU	0	-0.046	-0.024	44.378	0.000	0.000	0.000	0.000	0.000	0.000
217	A	388	VAL	0	-0.001	-0.004	48.322	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	389	THR	0	-0.008	-0.010	51.282	0.000	0.000	0.000	0.000	0.000	0.000
219	A	390	ILE	0	-0.013	-0.014	46.299	0.000	0.000	0.000	0.000	0.000	0.000
220	A	391	LYS	1	0.804	0.885	48.972	0.011	0.011	0.000	0.000	0.000	0.000
221	A	392	GLU	-1	-0.802	-0.882	49.976	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	393	LEU	0	-0.036	-0.014	52.332	0.000	0.000	0.000	0.000	0.000	0.000
223	A	394	LEU	0	-0.080	-0.042	46.889	0.001	0.001	0.000	0.000	0.000	0.000
224	A	395	GLU	-1	-0.817	-0.896	50.816	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	396	ASP	-1	-0.810	-0.900	52.858	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	397	PRO	0	-0.026	-0.011	52.794	0.001	0.001	0.000	0.000	0.000	0.000
227	A	398	THR	0	-0.054	-0.038	55.400	0.001	0.001	0.000	0.000	0.000	0.000
228	A	399	ARG	1	0.809	0.882	57.147	0.004	0.004	0.000	0.000	0.000	0.000
229	A	400	LEU	0	-0.014	-0.001	53.759	0.000	0.000	0.000	0.000	0.000	0.000
230	A	401	LEU	0	-0.063	-0.025	58.266	0.001	0.001	0.000	0.000	0.000	0.000
231	A	402	LEU	0	-0.035	-0.032	61.438	0.000	0.000	0.000	0.000	0.000	0.000
232	A	403	ASP	-1	-0.861	-0.895	61.025	0.002	0.002	0.000	0.000	0.000	0.000
233	A	404	VAL	0	-0.055	-0.027	58.771	-0.001	-0.001	0.000	0.000	0.000	0.000

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