FMO DATABASE

FMODB ID: ZVV4N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2793435.779348
FMO2-HF: Nuclear repulsion	2701038.646709
FMO2-HF: Total energy	-92397.132639
FMO2-MP2: Total energy	-92662.521531

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.
-2.543	-1.3	-0.006	-0.675	-0.563	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 : 0.013 / 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	0.059	0.030	3.834	-1.146	0.097	-0.006	-0.675	-0.563	0.003
4	A	175	GLU	-1	-0.924	-0.953	6.191	0.165	0.165	0.000	0.000	0.000	0.000
5	A	176	LYS	1	0.929	0.965	6.912	-0.697	-0.697	0.000	0.000	0.000	0.000
6	A	177	ARG	1	0.991	0.996	8.635	-0.364	-0.364	0.000	0.000	0.000	0.000
7	A	178	VAL	0	0.001	-0.005	11.915	0.098	0.098	0.000	0.000	0.000	0.000
8	A	179	PRO	0	0.014	0.008	14.368	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	180	MET	0	0.001	0.013	18.067	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	181	THR	0	0.033	0.007	20.667	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	182	ARG	1	1.056	1.000	23.151	-0.160	-0.160	0.000	0.000	0.000	0.000
12	A	183	LEU	0	-0.009	0.007	26.682	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	184	ARG	1	1.011	0.988	21.013	-0.124	-0.124	0.000	0.000	0.000	0.000
14	A	185	LYS	1	0.826	0.909	24.232	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	186	ARG	1	1.025	1.028	26.301	-0.099	-0.099	0.000	0.000	0.000	0.000
16	A	187	VAL	0	-0.025	-0.003	27.641	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	188	ALA	0	0.023	0.003	25.453	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	189	GLU	-1	-0.842	-0.915	27.563	0.078	0.078	0.000	0.000	0.000	0.000
19	A	190	ARG	1	0.933	0.949	30.081	-0.062	-0.062	0.000	0.000	0.000	0.000
20	A	191	LEU	0	0.012	0.034	28.492	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	192	LEU	0	-0.013	-0.004	29.210	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	193	GLU	-1	-0.901	-0.952	32.248	0.030	0.030	0.000	0.000	0.000	0.000
23	A	194	ALA	0	0.020	-0.005	35.431	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	195	LYS	1	0.903	0.953	33.319	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	196	ASN	0	-0.040	-0.027	33.703	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	197	SER	0	0.005	0.017	37.493	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	198	THR	0	-0.071	-0.025	39.436	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	199	ALA	0	-0.017	-0.008	40.602	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	200	MET	0	-0.058	-0.005	35.485	0.000	0.000	0.000	0.000	0.000	0.000
30	A	201	LEU	0	-0.012	0.017	40.410	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	202	THR	0	-0.029	-0.039	38.871	0.001	0.001	0.000	0.000	0.000	0.000
32	A	203	THR	0	-0.014	0.019	41.432	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	204	PHE	0	0.008	-0.024	38.539	0.001	0.001	0.000	0.000	0.000	0.000
34	A	205	ASN	0	0.045	0.018	43.902	0.000	0.000	0.000	0.000	0.000	0.000
35	A	206	GLU	-1	-0.800	-0.872	44.338	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	207	VAL	0	-0.007	0.003	45.399	0.001	0.001	0.000	0.000	0.000	0.000
37	A	208	ASN	0	0.100	0.023	46.608	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	209	MET	0	0.011	-0.001	44.639	0.002	0.002	0.000	0.000	0.000	0.000
39	A	210	LYS	1	0.862	0.922	47.951	0.013	0.013	0.000	0.000	0.000	0.000
40	A	211	PRO	0	0.035	0.027	50.415	0.001	0.001	0.000	0.000	0.000	0.000
41	A	212	ILE	0	0.046	0.025	48.242	0.001	0.001	0.000	0.000	0.000	0.000
42	A	213	MET	0	-0.076	-0.047	45.355	0.001	0.001	0.000	0.000	0.000	0.000
43	A	214	ASP	-1	-0.775	-0.870	49.268	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	215	LEU	0	0.052	0.039	52.844	0.001	0.001	0.000	0.000	0.000	0.000
45	A	216	ARG	1	0.797	0.899	44.971	0.004	0.004	0.000	0.000	0.000	0.000
46	A	217	LYS	1	0.824	0.907	49.169	0.011	0.011	0.000	0.000	0.000	0.000
47	A	218	GLN	0	-0.017	0.003	52.144	0.000	0.000	0.000	0.000	0.000	0.000
48	A	219	TYR	0	0.014	0.000	54.792	0.001	0.001	0.000	0.000	0.000	0.000
49	A	220	GLY	0	0.006	0.012	51.616	0.001	0.001	0.000	0.000	0.000	0.000
50	A	221	GLU	-1	-0.835	-0.909	52.399	0.002	0.002	0.000	0.000	0.000	0.000
51	A	222	ALA	0	0.057	0.015	53.996	0.001	0.001	0.000	0.000	0.000	0.000
52	A	223	PHE	0	-0.014	-0.006	51.401	0.001	0.001	0.000	0.000	0.000	0.000
53	A	224	GLU	-1	-0.938	-0.978	48.400	0.007	0.007	0.000	0.000	0.000	0.000
54	A	225	LYS	1	0.801	0.894	52.690	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	226	ARG	1	0.918	0.982	55.821	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	227	HIS	0	-0.011	-0.015	53.516	0.001	0.001	0.000	0.000	0.000	0.000
57	A	228	GLY	0	0.041	0.031	52.458	0.001	0.001	0.000	0.000	0.000	0.000
58	A	229	ILE	0	-0.091	-0.053	45.918	0.002	0.002	0.000	0.000	0.000	0.000
59	A	230	ARG	1	1.008	1.009	42.808	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	231	LEU	0	0.021	0.028	47.743	0.001	0.001	0.000	0.000	0.000	0.000
61	A	232	GLY	0	-0.009	0.003	45.023	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	233	PHE	0	0.056	0.000	42.587	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	234	MET	0	0.045	0.017	39.641	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	235	SER	0	-0.025	-0.017	44.413	0.000	0.000	0.000	0.000	0.000	0.000
65	A	236	PHE	0	0.021	0.003	47.959	0.000	0.000	0.000	0.000	0.000	0.000
66	A	237	TYR	0	0.021	-0.010	41.781	0.000	0.000	0.000	0.000	0.000	0.000
67	A	238	VAL	0	0.012	0.007	45.394	0.000	0.000	0.000	0.000	0.000	0.000
68	A	239	LYS	1	0.882	0.944	47.711	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	240	ALA	0	0.030	0.022	49.263	0.000	0.000	0.000	0.000	0.000	0.000
70	A	241	VAL	0	-0.006	-0.014	45.666	0.000	0.000	0.000	0.000	0.000	0.000
71	A	242	VAL	0	-0.025	-0.012	49.102	0.000	0.000	0.000	0.000	0.000	0.000
72	A	243	GLU	-1	-0.819	-0.903	51.714	0.004	0.004	0.000	0.000	0.000	0.000
73	A	244	ALA	0	0.006	0.003	50.711	0.000	0.000	0.000	0.000	0.000	0.000
74	A	245	LEU	0	-0.041	-0.040	48.153	0.000	0.000	0.000	0.000	0.000	0.000
75	A	246	LYS	1	0.807	0.905	52.204	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	247	ARG	1	0.820	0.897	55.712	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	248	TYR	0	-0.035	-0.004	52.857	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	249	PRO	0	0.039	0.014	53.020	0.001	0.001	0.000	0.000	0.000	0.000
79	A	250	GLU	-1	-0.780	-0.869	52.698	0.008	0.008	0.000	0.000	0.000	0.000
80	A	251	VAL	0	-0.058	-0.040	47.633	0.001	0.001	0.000	0.000	0.000	0.000
81	A	252	ASN	0	-0.051	-0.014	48.440	0.002	0.002	0.000	0.000	0.000	0.000
82	A	253	ALA	0	0.028	0.037	50.419	0.002	0.002	0.000	0.000	0.000	0.000
83	A	254	SER	0	-0.021	0.001	46.078	0.000	0.000	0.000	0.000	0.000	0.000
84	A	255	ILE	0	-0.015	0.000	47.147	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	256	ASP	-1	-1.005	-0.999	47.014	0.026	0.026	0.000	0.000	0.000	0.000
86	A	257	GLY	0	0.015	0.012	48.042	0.000	0.000	0.000	0.000	0.000	0.000
87	A	258	ASP	-1	-0.985	-0.993	49.747	0.015	0.015	0.000	0.000	0.000	0.000
88	A	259	ASP	-1	-0.920	-0.951	52.279	0.015	0.015	0.000	0.000	0.000	0.000
89	A	260	VAL	0	-0.022	-0.012	51.770	0.001	0.001	0.000	0.000	0.000	0.000
90	A	261	VAL	0	-0.026	-0.020	51.059	0.000	0.000	0.000	0.000	0.000	0.000
91	A	262	TYR	0	-0.025	-0.042	51.979	0.000	0.000	0.000	0.000	0.000	0.000
92	A	263	HIS	1	0.803	0.898	48.536	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	264	ASN	0	-0.007	-0.006	53.629	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	265	TYR	0	0.045	0.023	49.259	0.000	0.000	0.000	0.000	0.000	0.000
95	A	266	PHE	0	0.012	-0.013	51.037	0.000	0.000	0.000	0.000	0.000	0.000
96	A	267	ASP	-1	-0.777	-0.866	46.626	0.023	0.023	0.000	0.000	0.000	0.000
97	A	268	VAL	0	-0.025	-0.019	43.792	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	269	SER	0	0.032	0.014	39.717	0.001	0.001	0.000	0.000	0.000	0.000
99	A	270	MET	0	0.002	-0.008	38.150	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	271	ALA	0	-0.027	-0.009	34.187	0.003	0.003	0.000	0.000	0.000	0.000
101	A	272	VAL	0	-0.006	-0.008	34.199	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	273	SER	0	-0.035	-0.016	29.109	0.003	0.003	0.000	0.000	0.000	0.000
103	A	274	THR	0	-0.017	-0.019	28.593	0.003	0.003	0.000	0.000	0.000	0.000
104	A	275	PRO	0	0.008	-0.007	25.857	0.002	0.002	0.000	0.000	0.000	0.000
105	A	276	ARG	1	0.896	0.950	24.346	-0.116	-0.116	0.000	0.000	0.000	0.000
106	A	277	GLY	0	-0.005	0.005	25.694	0.005	0.005	0.000	0.000	0.000	0.000
107	A	278	LEU	0	-0.001	0.006	26.442	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	279	VAL	0	-0.011	-0.005	29.740	0.004	0.004	0.000	0.000	0.000	0.000
109	A	280	THR	0	0.019	-0.008	32.983	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	281	PRO	0	0.005	0.019	36.177	0.001	0.001	0.000	0.000	0.000	0.000
111	A	282	VAL	0	-0.016	0.000	39.212	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	283	LEU	0	-0.056	-0.016	42.760	0.001	0.001	0.000	0.000	0.000	0.000
113	A	284	ARG	1	0.847	0.888	44.347	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	285	ASP	-1	-0.826	-0.899	48.689	0.018	0.018	0.000	0.000	0.000	0.000
115	A	286	VAL	0	0.005	0.002	47.613	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	287	ASP	-1	-0.893	-0.945	50.914	0.010	0.010	0.000	0.000	0.000	0.000
117	A	288	THR	0	-0.041	-0.017	54.235	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	289	LEU	0	-0.038	-0.003	50.106	0.000	0.000	0.000	0.000	0.000	0.000
119	A	290	GLY	0	0.056	0.036	53.937	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	291	MET	0	0.031	-0.014	51.201	0.001	0.001	0.000	0.000	0.000	0.000
121	A	292	ALA	0	-0.006	-0.001	50.503	0.000	0.000	0.000	0.000	0.000	0.000
122	A	293	ASP	-1	-0.858	-0.941	50.271	0.014	0.014	0.000	0.000	0.000	0.000
123	A	294	ILE	0	0.006	0.012	47.047	0.001	0.001	0.000	0.000	0.000	0.000
124	A	295	GLU	-1	-0.825	-0.902	45.297	0.009	0.009	0.000	0.000	0.000	0.000
125	A	296	LYS	1	0.849	0.929	45.290	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	297	LYS	1	0.908	0.938	45.368	-0.025	-0.025	0.000	0.000	0.000	0.000
127	A	298	ILE	0	0.035	0.023	41.051	0.002	0.002	0.000	0.000	0.000	0.000
128	A	299	LYS	1	0.933	0.971	40.939	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	300	GLU	-1	-0.848	-0.908	40.743	0.031	0.031	0.000	0.000	0.000	0.000
130	A	301	LEU	0	0.040	0.004	39.904	0.003	0.003	0.000	0.000	0.000	0.000
131	A	302	ALA	0	-0.006	-0.002	36.971	0.003	0.003	0.000	0.000	0.000	0.000
132	A	303	VAL	0	-0.022	-0.013	35.914	0.003	0.003	0.000	0.000	0.000	0.000
133	A	304	LYS	1	0.884	0.956	36.170	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	305	GLY	0	-0.008	-0.002	34.361	0.005	0.005	0.000	0.000	0.000	0.000
135	A	306	ARG	1	0.917	0.970	32.024	-0.028	-0.028	0.000	0.000	0.000	0.000
136	A	307	ASP	-1	-0.924	-0.961	31.528	0.053	0.053	0.000	0.000	0.000	0.000
137	A	308	GLY	0	-0.064	-0.030	32.021	0.005	0.005	0.000	0.000	0.000	0.000
138	A	309	LYS	1	0.900	0.941	32.845	-0.055	-0.055	0.000	0.000	0.000	0.000
139	A	310	LEU	0	-0.026	-0.002	34.852	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	311	THR	0	-0.002	-0.016	36.612	0.004	0.004	0.000	0.000	0.000	0.000
141	A	312	VAL	0	0.033	-0.008	38.514	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	313	GLU	-1	-0.901	-0.937	39.377	0.035	0.035	0.000	0.000	0.000	0.000
143	A	314	ASP	-1	-0.777	-0.877	39.919	0.038	0.038	0.000	0.000	0.000	0.000
144	A	315	LEU	0	-0.053	-0.033	35.766	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	316	THR	0	-0.037	-0.001	39.218	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	317	GLY	0	0.041	0.031	41.525	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	318	GLY	0	-0.006	-0.004	42.522	0.001	0.001	0.000	0.000	0.000	0.000
148	A	319	ASN	0	-0.038	-0.027	44.549	0.002	0.002	0.000	0.000	0.000	0.000
149	A	320	PHE	0	0.047	0.024	44.059	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	321	THR	0	-0.007	-0.021	37.775	0.003	0.003	0.000	0.000	0.000	0.000
151	A	322	ILE	0	0.025	0.030	40.587	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	323	THR	0	-0.019	-0.021	34.159	0.003	0.003	0.000	0.000	0.000	0.000
153	A	324	ASN	0	0.041	0.008	35.992	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	325	GLY	0	0.054	0.032	32.776	0.002	0.002	0.000	0.000	0.000	0.000
155	A	326	GLY	0	0.033	0.001	32.830	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	327	VAL	0	-0.080	-0.027	32.155	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	328	PHE	0	-0.033	-0.029	28.617	0.000	0.000	0.000	0.000	0.000	0.000
158	A	329	GLY	0	0.009	0.019	29.889	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	330	SER	0	-0.044	-0.011	31.894	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	331	LEU	0	0.034	0.020	32.945	0.002	0.002	0.000	0.000	0.000	0.000
161	A	332	MET	0	0.027	-0.006	34.830	0.003	0.003	0.000	0.000	0.000	0.000
162	A	333	SER	0	-0.074	-0.031	32.850	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	334	THR	0	0.065	0.022	33.633	0.000	0.000	0.000	0.000	0.000	0.000
164	A	335	PRO	0	-0.033	0.005	33.995	0.001	0.001	0.000	0.000	0.000	0.000
165	A	336	ILE	0	0.029	0.006	32.071	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	337	ILE	0	0.041	0.014	35.163	0.002	0.002	0.000	0.000	0.000	0.000
167	A	338	ASN	0	-0.068	-0.024	36.679	0.005	0.005	0.000	0.000	0.000	0.000
168	A	339	PRO	0	-0.014	0.016	36.233	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	340	PRO	0	-0.017	-0.015	39.175	0.003	0.003	0.000	0.000	0.000	0.000
170	A	341	GLN	0	0.039	0.026	41.526	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	342	SER	0	0.068	0.008	42.634	0.000	0.000	0.000	0.000	0.000	0.000
172	A	343	ALA	0	-0.014	-0.017	42.738	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	344	ILE	0	-0.086	-0.024	36.717	0.002	0.002	0.000	0.000	0.000	0.000
174	A	345	LEU	0	0.020	0.015	41.103	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	346	GLY	0	-0.018	-0.019	38.014	0.002	0.002	0.000	0.000	0.000	0.000
176	A	347	MET	0	-0.051	-0.025	38.345	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	348	HIS	0	-0.021	-0.022	35.190	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	349	ALA	0	-0.001	-0.010	35.485	0.002	0.002	0.000	0.000	0.000	0.000
179	A	350	ILE	0	-0.036	-0.008	37.540	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	351	LYS	1	0.911	0.941	36.041	0.037	0.037	0.000	0.000	0.000	0.000
181	A	352	ASP	-1	-0.893	-0.934	41.143	-0.022	-0.022	0.000	0.000	0.000	0.000
182	A	353	ARG	1	0.795	0.861	43.230	0.021	0.021	0.000	0.000	0.000	0.000
183	A	354	PRO	0	-0.011	-0.006	45.404	0.002	0.002	0.000	0.000	0.000	0.000
184	A	355	MET	0	-0.026	-0.007	48.254	0.000	0.000	0.000	0.000	0.000	0.000
185	A	356	ALA	0	0.006	0.007	51.021	0.000	0.000	0.000	0.000	0.000	0.000
186	A	357	VAL	0	0.021	-0.001	54.323	0.001	0.001	0.000	0.000	0.000	0.000
187	A	358	ASN	0	-0.010	-0.009	56.950	0.000	0.000	0.000	0.000	0.000	0.000
188	A	359	GLY	0	0.008	0.007	59.583	0.000	0.000	0.000	0.000	0.000	0.000
189	A	360	GLN	0	-0.021	0.001	58.453	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	361	VAL	0	-0.020	-0.002	52.113	0.000	0.000	0.000	0.000	0.000	0.000
191	A	362	GLU	-1	-0.901	-0.960	53.329	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	363	ILE	0	-0.041	-0.019	47.128	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	364	LEU	0	0.005	0.018	48.553	0.001	0.001	0.000	0.000	0.000	0.000
194	A	365	PRO	0	0.032	0.011	45.240	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	366	MET	0	-0.035	0.005	44.467	0.002	0.002	0.000	0.000	0.000	0.000
196	A	367	MET	0	-0.025	-0.003	40.745	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	368	TYR	0	0.021	0.010	39.775	0.000	0.000	0.000	0.000	0.000	0.000
198	A	369	LEU	0	-0.033	-0.010	40.917	0.001	0.001	0.000	0.000	0.000	0.000
199	A	370	ALA	0	0.014	0.000	38.860	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	371	LEU	0	0.012	0.021	40.949	0.002	0.002	0.000	0.000	0.000	0.000
201	A	372	SER	0	-0.012	-0.030	37.810	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	373	TYR	0	-0.001	-0.013	40.983	0.002	0.002	0.000	0.000	0.000	0.000
203	A	374	ASP	-1	-0.687	-0.846	43.247	0.008	0.008	0.000	0.000	0.000	0.000
204	A	375	HIS	0	0.009	-0.007	44.296	0.000	0.000	0.000	0.000	0.000	0.000
205	A	376	ARG	1	0.814	0.902	44.683	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	377	LEU	0	-0.009	0.005	47.997	0.000	0.000	0.000	0.000	0.000	0.000
207	A	378	ILE	0	-0.017	0.006	46.787	0.000	0.000	0.000	0.000	0.000	0.000
208	A	379	ASP	-1	-0.734	-0.879	49.031	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	380	GLY	0	0.001	0.001	49.758	0.000	0.000	0.000	0.000	0.000	0.000
210	A	381	ARG	1	0.937	0.961	50.817	0.001	0.001	0.000	0.000	0.000	0.000
211	A	382	GLU	-1	-0.883	-0.952	52.597	0.002	0.002	0.000	0.000	0.000	0.000
212	A	383	SER	0	-0.031	-0.008	47.320	0.000	0.000	0.000	0.000	0.000	0.000
213	A	384	VAL	0	-0.026	-0.024	48.978	0.000	0.000	0.000	0.000	0.000	0.000
214	A	385	GLY	0	0.029	0.018	50.478	0.000	0.000	0.000	0.000	0.000	0.000
215	A	386	PHE	0	0.024	0.016	46.639	0.000	0.000	0.000	0.000	0.000	0.000
216	A	387	LEU	0	-0.031	-0.026	44.954	0.000	0.000	0.000	0.000	0.000	0.000
217	A	388	VAL	0	-0.006	-0.006	48.831	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	389	THR	0	-0.004	0.002	51.843	0.000	0.000	0.000	0.000	0.000	0.000
219	A	390	ILE	0	-0.002	-0.006	46.808	0.000	0.000	0.000	0.000	0.000	0.000
220	A	391	LYS	1	0.799	0.880	49.327	0.011	0.011	0.000	0.000	0.000	0.000
221	A	392	GLU	-1	-0.834	-0.901	50.418	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	393	LEU	0	-0.027	-0.010	52.686	0.000	0.000	0.000	0.000	0.000	0.000
223	A	394	LEU	0	-0.062	-0.029	46.953	0.000	0.000	0.000	0.000	0.000	0.000
224	A	395	GLU	-1	-0.824	-0.898	51.023	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	396	ASP	-1	-0.815	-0.909	52.884	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	397	PRO	0	-0.013	-0.005	53.054	0.001	0.001	0.000	0.000	0.000	0.000
227	A	398	THR	0	-0.031	-0.021	55.623	0.001	0.001	0.000	0.000	0.000	0.000
228	A	399	ARG	1	0.812	0.905	57.411	0.005	0.005	0.000	0.000	0.000	0.000
229	A	400	LEU	0	-0.024	-0.011	54.031	0.000	0.000	0.000	0.000	0.000	0.000
230	A	401	LEU	0	-0.080	-0.026	58.487	0.001	0.001	0.000	0.000	0.000	0.000
231	A	402	LEU	0	-0.051	-0.036	61.831	0.000	0.000	0.000	0.000	0.000	0.000
232	A	403	ASP	-1	-0.862	-0.899	61.082	0.002	0.002	0.000	0.000	0.000	0.000
233	A	404	VAL	0	-0.054	-0.047	59.304	0.000	0.000	0.000	0.000	0.000	0.000

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