FMO DATABASE

FMODB ID: 5J6RZ

Calculation Name: 3K6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3K6Y

Chain ID: A

ChEMBL ID:

UniProt ID: P9WHR9

Base Structure: X-ray

Registration Date: 2023-09-23

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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2403134.269488
FMO2-HF: Nuclear repulsion	2322857.933984
FMO2-HF: Total energy	-80276.335504
FMO2-MP2: Total energy	-80514.168714

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:171:ALA)

Summations of interaction energy for fragment #1(A:171: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.
-0.661	0.688	-0.009	-0.515	-0.824	0.002

Interaction energy analysis for fragmet #1(A:171:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.030

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	173	LEU	0	-0.035	-0.026	3.813	-0.405	0.944	-0.009	-0.515	-0.824	0.002
4	A	174	GLU	-1	-0.874	-0.947	5.421	-0.280	-0.280	0.000	0.000	0.000	0.000
5	A	175	PRO	0	-0.054	-0.004	8.190	0.173	0.173	0.000	0.000	0.000	0.000
6	A	176	PHE	0	0.031	0.009	11.410	0.010	0.010	0.000	0.000	0.000	0.000
7	A	177	SER	0	-0.046	-0.028	14.493	0.003	0.003	0.000	0.000	0.000	0.000
8	A	178	ARG	1	0.957	0.976	16.653	0.177	0.177	0.000	0.000	0.000	0.000
9	A	179	THR	0	-0.009	-0.005	20.154	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	180	PRO	0	-0.016	-0.006	22.887	0.009	0.009	0.000	0.000	0.000	0.000
11	A	181	VAL	0	0.068	0.042	25.382	0.007	0.007	0.000	0.000	0.000	0.000
12	A	182	ILE	0	0.006	0.007	28.935	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	183	PRO	0	-0.016	-0.003	29.601	0.006	0.006	0.000	0.000	0.000	0.000
14	A	184	VAL	0	-0.012	0.006	32.574	0.004	0.004	0.000	0.000	0.000	0.000
15	A	185	ALA	0	0.004	0.000	36.359	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	186	SER	0	0.045	0.010	39.403	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	187	PRO	0	0.015	0.029	40.536	0.002	0.002	0.000	0.000	0.000	0.000
18	A	188	ASP	-1	-0.837	-0.915	43.454	-0.041	-0.041	0.000	0.000	0.000	0.000
19	A	189	PRO	0	0.012	-0.005	46.914	0.002	0.002	0.000	0.000	0.000	0.000
20	A	190	ALA	0	0.001	-0.006	48.865	0.002	0.002	0.000	0.000	0.000	0.000
21	A	191	LEU	0	-0.021	-0.015	47.079	0.002	0.002	0.000	0.000	0.000	0.000
22	A	192	VAL	0	-0.024	0.000	50.552	0.001	0.001	0.000	0.000	0.000	0.000
23	A	193	ASN	0	-0.031	-0.013	52.614	0.002	0.002	0.000	0.000	0.000	0.000
24	A	194	ASN	0	0.001	0.007	53.387	0.002	0.002	0.000	0.000	0.000	0.000
25	A	195	PRO	0	0.022	-0.006	55.453	0.000	0.000	0.000	0.000	0.000	0.000
26	A	196	VAL	0	-0.004	0.020	52.807	0.001	0.001	0.000	0.000	0.000	0.000
27	A	197	VAL	0	0.026	0.024	52.801	0.001	0.001	0.000	0.000	0.000	0.000
28	A	198	ALA	0	0.029	0.009	55.323	0.001	0.001	0.000	0.000	0.000	0.000
29	A	199	ALA	0	-0.054	-0.030	58.610	0.001	0.001	0.000	0.000	0.000	0.000
30	A	200	THR	0	-0.015	-0.016	53.342	0.001	0.001	0.000	0.000	0.000	0.000
31	A	201	GLU	-1	-0.935	-0.965	56.018	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	202	PRO	0	-0.029	-0.006	57.027	0.000	0.000	0.000	0.000	0.000	0.000
33	A	203	SER	0	-0.042	-0.042	56.624	0.001	0.001	0.000	0.000	0.000	0.000
34	A	204	VAL	0	-0.036	-0.008	51.984	0.000	0.000	0.000	0.000	0.000	0.000
35	A	205	VAL	0	-0.006	0.013	53.983	0.000	0.000	0.000	0.000	0.000	0.000
36	A	206	LYS	1	0.907	0.968	53.235	0.022	0.022	0.000	0.000	0.000	0.000
37	A	207	ILE	0	-0.044	-0.023	50.760	0.002	0.002	0.000	0.000	0.000	0.000
38	A	208	ARG	1	0.901	0.943	52.283	0.019	0.019	0.000	0.000	0.000	0.000
39	A	209	SER	0	0.028	-0.001	50.823	0.002	0.002	0.000	0.000	0.000	0.000
40	A	210	LEU	0	-0.027	0.001	52.211	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	211	ALA	0	0.074	0.018	49.527	0.001	0.001	0.000	0.000	0.000	0.000
42	A	212	PRO	0	0.027	0.017	50.791	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	213	ARG	1	0.858	0.921	47.518	0.011	0.011	0.000	0.000	0.000	0.000
44	A	214	CYS	0	-0.049	-0.018	44.118	0.000	0.000	0.000	0.000	0.000	0.000
45	A	215	GLN	0	-0.036	-0.014	47.465	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	216	LYS	1	0.974	0.994	42.633	0.027	0.027	0.000	0.000	0.000	0.000
47	A	217	VAL	0	-0.024	-0.012	49.815	0.002	0.002	0.000	0.000	0.000	0.000
48	A	218	LEU	0	-0.037	-0.005	45.567	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	219	GLU	-1	-0.808	-0.917	48.610	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	220	GLY	0	-0.012	-0.001	47.997	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	221	THR	0	-0.006	0.016	48.212	0.001	0.001	0.000	0.000	0.000	0.000
52	A	222	GLY	0	0.031	0.022	49.062	0.000	0.000	0.000	0.000	0.000	0.000
53	A	223	PHE	0	0.014	0.009	47.807	0.000	0.000	0.000	0.000	0.000	0.000
54	A	224	VAL	0	0.002	0.017	52.907	0.001	0.001	0.000	0.000	0.000	0.000
55	A	225	ILE	0	-0.018	-0.008	51.210	0.000	0.000	0.000	0.000	0.000	0.000
56	A	226	SER	0	-0.019	-0.029	54.549	0.001	0.001	0.000	0.000	0.000	0.000
57	A	227	PRO	0	0.044	0.019	57.897	0.000	0.000	0.000	0.000	0.000	0.000
58	A	228	ASP	-1	-0.809	-0.894	60.682	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	229	ARG	1	0.800	0.898	55.655	0.009	0.009	0.000	0.000	0.000	0.000
60	A	230	VAL	0	0.038	0.026	52.809	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	231	MET	0	-0.017	0.015	47.718	0.001	0.001	0.000	0.000	0.000	0.000
62	A	232	THR	0	0.041	-0.007	48.004	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	233	ASN	0	-0.010	-0.014	42.263	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	234	ALA	0	0.015	0.019	42.945	0.001	0.001	0.000	0.000	0.000	0.000
65	A	235	HIS	1	0.786	0.837	40.676	0.033	0.033	0.000	0.000	0.000	0.000
66	A	236	VAL	0	-0.040	-0.007	43.365	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	237	VAL	0	0.009	0.004	46.484	0.001	0.001	0.000	0.000	0.000	0.000
68	A	238	ALA	0	0.009	0.018	44.297	0.002	0.002	0.000	0.000	0.000	0.000
69	A	239	GLY	0	-0.037	-0.021	46.201	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	240	SER	0	-0.081	-0.056	47.914	0.001	0.001	0.000	0.000	0.000	0.000
71	A	241	ASN	0	-0.047	-0.039	51.159	0.000	0.000	0.000	0.000	0.000	0.000
72	A	242	ASN	0	-0.009	-0.005	54.668	0.000	0.000	0.000	0.000	0.000	0.000
73	A	243	VAL	0	0.042	0.023	53.047	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	244	THR	0	-0.022	0.004	55.664	0.001	0.001	0.000	0.000	0.000	0.000
75	A	245	VAL	0	0.019	0.007	55.567	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	246	TYR	0	-0.021	-0.028	57.033	0.001	0.001	0.000	0.000	0.000	0.000
77	A	247	ALA	0	0.057	0.020	58.176	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	248	GLY	0	0.025	0.010	60.631	0.001	0.001	0.000	0.000	0.000	0.000
79	A	249	ASP	-1	-0.921	-0.948	61.769	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	250	LYS	1	0.890	0.955	63.051	0.013	0.013	0.000	0.000	0.000	0.000
81	A	251	PRO	0	-0.037	-0.017	61.697	0.000	0.000	0.000	0.000	0.000	0.000
82	A	252	PHE	0	-0.023	-0.018	61.061	0.001	0.001	0.000	0.000	0.000	0.000
83	A	253	GLU	-1	-0.921	-0.959	60.495	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	254	ALA	0	0.020	0.005	56.889	0.000	0.000	0.000	0.000	0.000	0.000
85	A	255	THR	0	-0.045	-0.007	57.165	0.001	0.001	0.000	0.000	0.000	0.000
86	A	256	VAL	0	0.045	0.016	50.780	0.000	0.000	0.000	0.000	0.000	0.000
87	A	257	VAL	0	0.004	0.004	53.887	0.001	0.001	0.000	0.000	0.000	0.000
88	A	258	SER	0	-0.047	-0.032	49.001	0.002	0.002	0.000	0.000	0.000	0.000
89	A	259	TYR	0	0.042	0.011	44.674	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	260	ASP	-1	-0.776	-0.865	41.623	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	261	PRO	0	0.001	-0.008	40.510	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	262	SER	0	-0.004	-0.004	37.482	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	263	VAL	0	0.030	0.003	37.437	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	264	ASP	-1	-0.754	-0.854	39.225	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	265	VAL	0	0.000	0.000	41.195	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	266	ALA	0	-0.017	-0.009	44.708	0.002	0.002	0.000	0.000	0.000	0.000
97	A	267	ILE	0	-0.015	-0.009	48.173	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	268	LEU	0	-0.021	-0.016	51.493	0.001	0.001	0.000	0.000	0.000	0.000
99	A	269	ALA	0	-0.010	-0.004	54.627	0.000	0.000	0.000	0.000	0.000	0.000
100	A	270	VAL	0	-0.013	-0.028	57.621	0.000	0.000	0.000	0.000	0.000	0.000
101	A	271	PRO	0	-0.007	-0.006	60.359	0.000	0.000	0.000	0.000	0.000	0.000
102	A	272	HIS	0	-0.039	-0.016	64.044	0.000	0.000	0.000	0.000	0.000	0.000
103	A	273	LEU	0	0.001	0.009	58.811	0.000	0.000	0.000	0.000	0.000	0.000
104	A	274	PRO	0	-0.047	-0.033	63.349	0.000	0.000	0.000	0.000	0.000	0.000
105	A	275	PRO	0	-0.010	0.015	60.209	0.000	0.000	0.000	0.000	0.000	0.000
106	A	276	PRO	0	0.033	0.023	60.654	0.001	0.001	0.000	0.000	0.000	0.000
107	A	277	PRO	0	-0.018	-0.003	57.229	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	278	LEU	0	0.010	0.015	52.826	0.000	0.000	0.000	0.000	0.000	0.000
109	A	279	VAL	0	-0.037	-0.017	53.348	0.001	0.001	0.000	0.000	0.000	0.000
110	A	280	PHE	0	0.009	-0.005	47.420	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	281	ALA	0	0.017	0.005	47.357	0.001	0.001	0.000	0.000	0.000	0.000
112	A	282	ALA	0	-0.033	-0.019	47.764	0.000	0.000	0.000	0.000	0.000	0.000
113	A	283	GLU	-1	-0.932	-0.964	45.375	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	284	PRO	0	-0.039	-0.009	40.649	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	285	ALA	0	0.008	0.003	41.566	0.000	0.000	0.000	0.000	0.000	0.000
116	A	286	LYS	1	0.950	0.959	39.804	0.032	0.032	0.000	0.000	0.000	0.000
117	A	287	THR	0	-0.004	-0.027	35.485	0.001	0.001	0.000	0.000	0.000	0.000
118	A	288	GLY	0	-0.046	-0.031	38.229	0.001	0.001	0.000	0.000	0.000	0.000
119	A	289	ALA	0	-0.031	0.001	40.259	0.001	0.001	0.000	0.000	0.000	0.000
120	A	290	ASP	-1	-0.845	-0.920	42.985	-0.044	-0.044	0.000	0.000	0.000	0.000
121	A	291	VAL	0	-0.054	-0.037	42.612	0.002	0.002	0.000	0.000	0.000	0.000
122	A	292	VAL	0	0.002	-0.002	45.871	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	293	VAL	0	0.008	0.016	42.957	0.001	0.001	0.000	0.000	0.000	0.000
124	A	294	LEU	0	-0.017	0.002	46.266	0.000	0.000	0.000	0.000	0.000	0.000
125	A	295	GLY	0	0.069	0.010	48.822	0.001	0.001	0.000	0.000	0.000	0.000
126	A	296	TYR	0	-0.065	-0.036	49.731	0.000	0.000	0.000	0.000	0.000	0.000
127	A	297	PRO	0	0.069	0.047	47.534	0.001	0.001	0.000	0.000	0.000	0.000
128	A	298	GLY	0	-0.015	-0.020	47.905	0.001	0.001	0.000	0.000	0.000	0.000
129	A	299	GLY	0	-0.052	-0.016	49.540	0.001	0.001	0.000	0.000	0.000	0.000
130	A	300	GLY	0	-0.058	-0.028	52.185	0.002	0.002	0.000	0.000	0.000	0.000
131	A	301	ASN	0	0.005	-0.016	54.245	0.002	0.002	0.000	0.000	0.000	0.000
132	A	302	PHE	0	0.062	0.028	53.455	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	303	THR	0	-0.022	-0.013	49.651	0.000	0.000	0.000	0.000	0.000	0.000
134	A	304	ALA	0	-0.006	0.002	50.271	0.000	0.000	0.000	0.000	0.000	0.000
135	A	305	THR	0	0.032	0.000	44.204	0.000	0.000	0.000	0.000	0.000	0.000
136	A	306	PRO	0	-0.033	-0.009	45.866	0.000	0.000	0.000	0.000	0.000	0.000
137	A	307	ALA	0	0.020	0.005	41.946	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	308	ARG	1	0.790	0.891	39.768	0.054	0.054	0.000	0.000	0.000	0.000
139	A	309	ILE	0	-0.013	0.013	38.004	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	310	ARG	1	0.863	0.933	32.797	0.081	0.081	0.000	0.000	0.000	0.000
141	A	311	GLU	-1	-0.880	-0.962	30.076	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	312	ALA	0	-0.020	0.006	34.475	0.001	0.001	0.000	0.000	0.000	0.000
143	A	313	ILE	0	-0.001	0.006	29.656	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	314	ARG	1	0.898	0.946	29.670	0.028	0.028	0.000	0.000	0.000	0.000
145	A	315	LEU	0	-0.024	-0.003	28.781	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	316	SER	0	0.030	0.002	26.530	0.008	0.008	0.000	0.000	0.000	0.000
147	A	317	GLY	0	-0.010	0.000	27.844	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	318	PRO	0	0.011	0.029	28.815	0.006	0.006	0.000	0.000	0.000	0.000
149	A	319	ASH	0	-0.022	-0.057	31.427	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	320	ILE	0	-0.009	-0.019	34.941	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	321	TYR	0	-0.062	-0.046	37.378	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	322	GLY	0	-0.032	0.002	33.075	0.000	0.000	0.000	0.000	0.000	0.000
153	A	323	ASP	-1	-0.856	-0.884	33.297	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	324	PRO	0	-0.053	-0.040	30.950	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	325	GLU	-1	-0.935	-0.955	29.809	0.009	0.009	0.000	0.000	0.000	0.000
156	A	326	PRO	0	-0.062	-0.015	27.091	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	327	VAL	0	0.015	0.002	30.316	0.005	0.005	0.000	0.000	0.000	0.000
158	A	328	THR	0	-0.023	-0.032	29.235	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	329	ARG	1	0.857	0.940	31.809	0.036	0.036	0.000	0.000	0.000	0.000
160	A	330	ASP	-1	-0.872	-0.930	33.390	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	331	VAL	0	-0.035	-0.039	33.210	0.001	0.001	0.000	0.000	0.000	0.000
162	A	332	TYR	0	0.018	0.016	35.313	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	333	THR	0	0.001	0.007	31.364	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	334	ILE	0	0.004	-0.006	34.786	0.001	0.001	0.000	0.000	0.000	0.000
165	A	335	ARG	1	0.747	0.868	36.301	0.069	0.069	0.000	0.000	0.000	0.000
166	A	336	ALA	0	0.018	-0.021	37.715	0.004	0.004	0.000	0.000	0.000	0.000
167	A	337	ASP	-1	-0.892	-0.933	38.807	-0.063	-0.063	0.000	0.000	0.000	0.000
168	A	338	VAL	0	-0.041	-0.018	39.554	0.003	0.003	0.000	0.000	0.000	0.000
169	A	339	GLU	-1	-0.908	-0.951	40.825	-0.044	-0.044	0.000	0.000	0.000	0.000
170	A	340	GLN	0	-0.043	-0.037	40.805	0.003	0.003	0.000	0.000	0.000	0.000
171	A	341	GLY	0	0.031	0.024	43.916	0.001	0.001	0.000	0.000	0.000	0.000
172	A	342	ASP	-1	-0.771	-0.887	43.972	-0.037	-0.037	0.000	0.000	0.000	0.000
173	A	343	SER	0	-0.096	-0.043	42.096	0.001	0.001	0.000	0.000	0.000	0.000
174	A	344	GLY	0	0.021	0.009	44.173	0.002	0.002	0.000	0.000	0.000	0.000
175	A	345	GLY	0	0.036	0.015	46.176	0.002	0.002	0.000	0.000	0.000	0.000
176	A	346	PRO	0	-0.047	0.000	45.971	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	347	LEU	0	0.008	0.001	41.726	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	348	ILE	0	-0.008	-0.011	45.711	0.002	0.002	0.000	0.000	0.000	0.000
179	A	349	ASP	-1	-0.763	-0.901	47.613	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	350	LEU	0	-0.008	-0.022	48.755	0.001	0.001	0.000	0.000	0.000	0.000
181	A	351	ASN	0	-0.080	-0.030	51.600	0.001	0.001	0.000	0.000	0.000	0.000
182	A	352	GLY	0	-0.003	-0.007	52.500	0.001	0.001	0.000	0.000	0.000	0.000
183	A	353	GLN	0	-0.063	-0.022	51.023	0.001	0.001	0.000	0.000	0.000	0.000
184	A	354	VAL	0	-0.015	-0.008	47.351	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	355	LEU	0	0.016	-0.003	43.802	0.001	0.001	0.000	0.000	0.000	0.000
186	A	356	GLY	0	0.018	-0.013	42.956	0.000	0.000	0.000	0.000	0.000	0.000
187	A	357	VAL	0	-0.034	-0.002	42.854	0.000	0.000	0.000	0.000	0.000	0.000
188	A	358	VAL	0	0.041	0.025	41.212	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	359	PHE	0	-0.039	-0.026	34.895	0.002	0.002	0.000	0.000	0.000	0.000
190	A	360	GLY	0	-0.008	-0.012	36.829	0.001	0.001	0.000	0.000	0.000	0.000
191	A	361	ALA	0	0.037	0.026	35.955	0.000	0.000	0.000	0.000	0.000	0.000
192	A	362	ALA	0	-0.057	-0.015	30.821	0.000	0.000	0.000	0.000	0.000	0.000
193	A	363	ILE	0	-0.048	-0.026	29.386	0.002	0.002	0.000	0.000	0.000	0.000
194	A	364	ASP	-1	-0.904	-0.960	25.820	-0.124	-0.124	0.000	0.000	0.000	0.000
195	A	365	ASP	-1	-0.926	-0.922	29.056	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	366	ALA	0	0.031	-0.006	30.479	0.006	0.006	0.000	0.000	0.000	0.000
197	A	367	GLU	-1	-0.773	-0.863	33.964	-0.066	-0.066	0.000	0.000	0.000	0.000
198	A	368	THR	0	-0.026	-0.054	32.025	0.002	0.002	0.000	0.000	0.000	0.000
199	A	369	GLY	0	0.001	0.013	34.842	0.001	0.001	0.000	0.000	0.000	0.000
200	A	370	PHE	0	-0.021	-0.020	30.532	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	371	VAL	0	0.011	0.001	36.370	0.003	0.003	0.000	0.000	0.000	0.000
202	A	372	LEU	0	-0.010	0.007	37.787	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	373	THR	0	0.022	0.018	38.108	0.002	0.002	0.000	0.000	0.000	0.000
204	A	374	ALA	0	0.056	0.014	40.818	0.002	0.002	0.000	0.000	0.000	0.000
205	A	375	GLY	0	-0.008	-0.007	42.026	0.002	0.002	0.000	0.000	0.000	0.000
206	A	376	GLU	-1	-0.835	-0.918	37.546	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	377	VAL	0	-0.005	-0.008	40.650	0.002	0.002	0.000	0.000	0.000	0.000
208	A	378	ALA	0	0.019	0.018	43.827	0.002	0.002	0.000	0.000	0.000	0.000
209	A	379	GLY	0	0.002	0.000	44.529	0.001	0.001	0.000	0.000	0.000	0.000
210	A	380	GLN	0	-0.041	-0.036	43.240	0.002	0.002	0.000	0.000	0.000	0.000
211	A	381	LEU	0	0.002	-0.003	47.226	0.001	0.001	0.000	0.000	0.000	0.000
212	A	382	ALA	0	-0.004	0.014	49.470	0.001	0.001	0.000	0.000	0.000	0.000
213	A	383	LYS	1	0.884	0.955	50.326	0.005	0.005	0.000	0.000	0.000	0.000
214	A	384	ILE	0	0.034	0.013	52.283	0.000	0.000	0.000	0.000	0.000	0.000
215	A	385	GLY	0	-0.008	0.001	54.438	0.000	0.000	0.000	0.000	0.000	0.000
216	A	386	ALA	0	-0.045	-0.014	54.893	0.001	0.001	0.000	0.000	0.000	0.000
217	A	387	THR	0	0.007	-0.016	56.819	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	388	GLN	0	-0.035	-0.009	57.757	0.000	0.000	0.000	0.000	0.000	0.000
219	A	389	PRO	0	0.036	0.020	56.085	0.000	0.000	0.000	0.000	0.000	0.000
220	A	390	VAL	0	-0.045	-0.009	50.614	0.001	0.001	0.000	0.000	0.000	0.000
221	A	391	GLY	0	-0.014	-0.014	50.781	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	392	THR	0	-0.003	-0.008	48.589	0.000	0.000	0.000	0.000	0.000	0.000
223	A	393	GLY	0	0.032	0.032	45.553	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	394	ALA	0	0.007	0.012	42.410	0.000	0.000	0.000	0.000	0.000	0.000
225	A	396	VAL	0	0.027	0.017	38.739	0.000	0.000	0.000	0.000	0.000	0.000
226	A	397	SER	0	-0.013	0.002	36.903	-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:171:ALA)