FMO DATABASE

FMODB ID: VQLK1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2405274.04762
FMO2-HF: Nuclear repulsion	2324997.342475
FMO2-HF: Total energy	-80276.705145
FMO2-MP2: Total energy	-80514.530773

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.
-1.863	-0.412	0.004	-0.711	-0.744	0.001

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 : -0.041 / q_NPA : -0.036

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	-0.033	-0.020	3.758	-1.858	-0.407	0.004	-0.711	-0.744	0.001
4	A	174	GLU	-1	-0.873	-0.941	5.971	-0.065	-0.065	0.000	0.000	0.000	0.000
5	A	175	PRO	0	-0.069	-0.021	9.104	0.142	0.142	0.000	0.000	0.000	0.000
6	A	176	PHE	0	0.026	0.003	12.030	0.024	0.024	0.000	0.000	0.000	0.000
7	A	177	SER	0	-0.035	-0.020	15.137	0.000	0.000	0.000	0.000	0.000	0.000
8	A	178	ARG	1	0.858	0.904	17.333	0.150	0.150	0.000	0.000	0.000	0.000
9	A	179	THR	0	0.021	0.008	20.839	-0.018	-0.018	0.000	0.000	0.000	0.000
10	A	180	PRO	0	-0.028	-0.012	23.142	0.006	0.006	0.000	0.000	0.000	0.000
11	A	181	VAL	0	0.039	0.028	25.927	0.007	0.007	0.000	0.000	0.000	0.000
12	A	182	ILE	0	0.005	0.008	29.395	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	183	PRO	0	-0.014	-0.009	29.858	0.004	0.004	0.000	0.000	0.000	0.000
14	A	184	VAL	0	-0.018	0.009	32.890	0.004	0.004	0.000	0.000	0.000	0.000
15	A	185	ALA	0	0.013	0.007	36.707	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	186	SER	0	0.061	0.018	39.820	0.000	0.000	0.000	0.000	0.000	0.000
17	A	187	PRO	0	0.030	0.032	41.135	0.002	0.002	0.000	0.000	0.000	0.000
18	A	188	ASP	-1	-0.826	-0.906	44.112	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	189	PRO	0	-0.025	-0.016	47.572	0.001	0.001	0.000	0.000	0.000	0.000
20	A	190	ALA	0	-0.010	-0.018	49.520	0.001	0.001	0.000	0.000	0.000	0.000
21	A	191	LEU	0	-0.024	-0.012	47.636	0.002	0.002	0.000	0.000	0.000	0.000
22	A	192	VAL	0	-0.014	-0.001	51.042	0.001	0.001	0.000	0.000	0.000	0.000
23	A	193	ASN	0	-0.032	-0.011	53.205	0.002	0.002	0.000	0.000	0.000	0.000
24	A	194	ASN	0	0.003	0.013	53.305	0.002	0.002	0.000	0.000	0.000	0.000
25	A	195	PRO	0	0.015	-0.010	56.093	0.000	0.000	0.000	0.000	0.000	0.000
26	A	196	VAL	0	0.001	0.015	53.339	0.001	0.001	0.000	0.000	0.000	0.000
27	A	197	VAL	0	0.025	0.030	53.244	0.001	0.001	0.000	0.000	0.000	0.000
28	A	198	ALA	0	0.043	0.016	55.736	0.001	0.001	0.000	0.000	0.000	0.000
29	A	199	ALA	0	-0.064	-0.029	58.792	0.001	0.001	0.000	0.000	0.000	0.000
30	A	200	THR	0	-0.028	-0.032	53.612	0.001	0.001	0.000	0.000	0.000	0.000
31	A	201	GLU	-1	-0.925	-0.959	56.610	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	202	PRO	0	-0.046	-0.021	57.585	0.000	0.000	0.000	0.000	0.000	0.000
33	A	203	SER	0	-0.028	-0.034	57.390	0.001	0.001	0.000	0.000	0.000	0.000
34	A	204	VAL	0	-0.035	-0.013	52.358	0.000	0.000	0.000	0.000	0.000	0.000
35	A	205	VAL	0	-0.005	0.020	54.606	0.000	0.000	0.000	0.000	0.000	0.000
36	A	206	LYS	1	0.852	0.921	54.002	0.020	0.020	0.000	0.000	0.000	0.000
37	A	207	ILE	0	-0.047	-0.034	51.514	0.002	0.002	0.000	0.000	0.000	0.000
38	A	208	ARG	1	0.888	0.933	53.097	0.016	0.016	0.000	0.000	0.000	0.000
39	A	209	SER	0	0.011	-0.025	51.077	0.002	0.002	0.000	0.000	0.000	0.000
40	A	210	LEU	0	-0.022	0.007	52.573	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	211	ALA	0	0.073	0.022	49.893	0.001	0.001	0.000	0.000	0.000	0.000
42	A	212	PRO	0	0.030	0.024	51.148	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	213	ARG	1	0.811	0.902	48.822	0.009	0.009	0.000	0.000	0.000	0.000
44	A	214	CYS	0	-0.026	-0.007	44.620	0.000	0.000	0.000	0.000	0.000	0.000
45	A	215	GLN	0	-0.031	-0.017	47.822	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	216	LYS	1	0.931	0.981	43.270	0.024	0.024	0.000	0.000	0.000	0.000
47	A	217	VAL	0	-0.024	-0.014	50.281	0.002	0.002	0.000	0.000	0.000	0.000
48	A	218	LEU	0	-0.021	0.007	46.515	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	219	GLU	-1	-0.779	-0.887	49.348	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	220	GLY	0	-0.006	0.009	48.756	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	221	THR	0	-0.004	0.009	48.971	0.001	0.001	0.000	0.000	0.000	0.000
52	A	222	GLY	0	0.038	0.028	49.726	0.000	0.000	0.000	0.000	0.000	0.000
53	A	223	PHE	0	0.016	0.007	48.300	0.000	0.000	0.000	0.000	0.000	0.000
54	A	224	VAL	0	-0.002	0.016	53.440	0.001	0.001	0.000	0.000	0.000	0.000
55	A	225	ILE	0	-0.029	-0.012	51.629	0.000	0.000	0.000	0.000	0.000	0.000
56	A	226	SER	0	-0.016	-0.027	54.993	0.001	0.001	0.000	0.000	0.000	0.000
57	A	227	PRO	0	0.056	0.020	58.441	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	228	ASP	-1	-0.803	-0.877	61.057	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	229	ARG	1	0.789	0.889	56.164	0.005	0.005	0.000	0.000	0.000	0.000
60	A	230	VAL	0	0.048	0.028	53.406	0.000	0.000	0.000	0.000	0.000	0.000
61	A	231	MET	0	-0.032	0.011	48.011	0.001	0.001	0.000	0.000	0.000	0.000
62	A	232	THR	0	0.053	0.000	48.413	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	233	ASN	0	0.001	-0.010	42.573	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	234	ALA	0	-0.001	0.018	43.020	0.000	0.000	0.000	0.000	0.000	0.000
65	A	235	HIS	1	0.823	0.856	41.177	0.027	0.027	0.000	0.000	0.000	0.000
66	A	236	VAL	0	-0.018	0.011	43.859	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	237	VAL	0	-0.004	0.005	47.300	0.001	0.001	0.000	0.000	0.000	0.000
68	A	238	ALA	0	0.025	0.035	44.582	0.001	0.001	0.000	0.000	0.000	0.000
69	A	239	GLY	0	-0.020	-0.022	46.589	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	240	SER	0	-0.066	-0.061	48.264	0.001	0.001	0.000	0.000	0.000	0.000
71	A	241	ASN	0	-0.050	-0.043	51.675	0.000	0.000	0.000	0.000	0.000	0.000
72	A	242	ASN	0	-0.008	-0.003	55.155	0.000	0.000	0.000	0.000	0.000	0.000
73	A	243	VAL	0	0.032	0.015	53.283	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	244	THR	0	-0.029	-0.001	56.052	0.001	0.001	0.000	0.000	0.000	0.000
75	A	245	VAL	0	0.009	0.002	56.048	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	246	TYR	0	-0.023	-0.023	57.897	0.001	0.001	0.000	0.000	0.000	0.000
77	A	247	ALA	0	0.047	0.021	58.918	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	248	GLY	0	0.035	0.021	61.429	0.001	0.001	0.000	0.000	0.000	0.000
79	A	249	ASP	-1	-0.908	-0.951	62.182	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	250	LYS	1	0.804	0.915	63.474	0.010	0.010	0.000	0.000	0.000	0.000
81	A	251	PRO	0	0.001	-0.005	62.491	0.000	0.000	0.000	0.000	0.000	0.000
82	A	252	PHE	0	-0.017	-0.013	61.464	0.001	0.001	0.000	0.000	0.000	0.000
83	A	253	GLU	-1	-0.900	-0.940	60.935	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	254	ALA	0	0.006	-0.003	57.158	0.000	0.000	0.000	0.000	0.000	0.000
85	A	255	THR	0	-0.050	-0.016	57.627	0.000	0.000	0.000	0.000	0.000	0.000
86	A	256	VAL	0	0.027	0.012	50.966	0.000	0.000	0.000	0.000	0.000	0.000
87	A	257	VAL	0	0.010	0.010	54.080	0.001	0.001	0.000	0.000	0.000	0.000
88	A	258	SER	0	-0.025	-0.024	48.576	0.002	0.002	0.000	0.000	0.000	0.000
89	A	259	TYR	0	0.009	-0.017	44.556	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	260	ASP	-1	-0.773	-0.835	41.721	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	261	PRO	0	0.022	0.002	40.515	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	262	SER	0	-0.007	-0.029	37.735	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	263	VAL	0	0.020	-0.010	37.538	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	264	ASP	-1	-0.749	-0.852	39.312	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	265	VAL	0	-0.013	-0.003	41.201	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	266	ALA	0	-0.018	-0.015	44.726	0.002	0.002	0.000	0.000	0.000	0.000
97	A	267	ILE	0	-0.007	-0.004	48.256	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	268	LEU	0	-0.002	0.003	51.656	0.001	0.001	0.000	0.000	0.000	0.000
99	A	269	ALA	0	0.007	0.005	54.899	0.000	0.000	0.000	0.000	0.000	0.000
100	A	270	VAL	0	-0.012	-0.027	57.695	0.000	0.000	0.000	0.000	0.000	0.000
101	A	271	PRO	0	-0.018	-0.014	60.478	0.000	0.000	0.000	0.000	0.000	0.000
102	A	272	HIS	0	-0.037	-0.024	64.236	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	273	LEU	0	0.005	0.009	59.270	0.000	0.000	0.000	0.000	0.000	0.000
104	A	274	PRO	0	-0.040	-0.026	63.845	0.000	0.000	0.000	0.000	0.000	0.000
105	A	275	PRO	0	-0.021	0.008	60.908	0.000	0.000	0.000	0.000	0.000	0.000
106	A	276	PRO	0	0.039	0.023	61.274	0.001	0.001	0.000	0.000	0.000	0.000
107	A	277	PRO	0	-0.039	-0.006	57.511	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	278	LEU	0	0.025	0.021	53.215	0.000	0.000	0.000	0.000	0.000	0.000
109	A	279	VAL	0	-0.030	-0.021	53.562	0.001	0.001	0.000	0.000	0.000	0.000
110	A	280	PHE	0	0.008	-0.010	47.667	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	281	ALA	0	0.004	0.007	47.157	0.001	0.001	0.000	0.000	0.000	0.000
112	A	282	ALA	0	-0.032	-0.018	47.760	0.000	0.000	0.000	0.000	0.000	0.000
113	A	283	GLU	-1	-0.930	-0.961	45.712	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	284	PRO	0	-0.051	-0.006	40.708	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	285	ALA	0	0.007	0.001	42.343	0.000	0.000	0.000	0.000	0.000	0.000
116	A	286	LYS	1	0.948	0.955	39.585	0.018	0.018	0.000	0.000	0.000	0.000
117	A	287	THR	0	-0.006	-0.026	35.327	0.001	0.001	0.000	0.000	0.000	0.000
118	A	288	GLY	0	-0.022	-0.008	38.092	0.001	0.001	0.000	0.000	0.000	0.000
119	A	289	ALA	0	-0.032	-0.002	40.377	0.000	0.000	0.000	0.000	0.000	0.000
120	A	290	ASP	-1	-0.771	-0.867	43.199	-0.036	-0.036	0.000	0.000	0.000	0.000
121	A	291	VAL	0	-0.050	-0.028	43.071	0.002	0.002	0.000	0.000	0.000	0.000
122	A	292	VAL	0	0.010	0.000	46.308	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	293	VAL	0	0.006	0.016	43.417	0.002	0.002	0.000	0.000	0.000	0.000
124	A	294	LEU	0	-0.021	-0.005	46.745	0.000	0.000	0.000	0.000	0.000	0.000
125	A	295	GLY	0	0.029	0.004	49.044	0.001	0.001	0.000	0.000	0.000	0.000
126	A	296	TYR	0	-0.025	-0.035	50.034	0.001	0.001	0.000	0.000	0.000	0.000
127	A	297	PRO	0	0.030	0.029	48.251	0.000	0.000	0.000	0.000	0.000	0.000
128	A	298	GLY	0	0.010	0.004	48.435	0.001	0.001	0.000	0.000	0.000	0.000
129	A	299	GLY	0	-0.042	-0.011	49.966	0.001	0.001	0.000	0.000	0.000	0.000
130	A	300	GLY	0	-0.028	-0.006	52.777	0.001	0.001	0.000	0.000	0.000	0.000
131	A	301	ASN	0	-0.004	-0.023	54.826	0.001	0.001	0.000	0.000	0.000	0.000
132	A	302	PHE	0	0.054	0.027	53.736	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	303	THR	0	-0.024	-0.014	50.285	0.000	0.000	0.000	0.000	0.000	0.000
134	A	304	ALA	0	0.003	0.004	50.760	0.000	0.000	0.000	0.000	0.000	0.000
135	A	305	THR	0	0.033	0.018	44.679	0.000	0.000	0.000	0.000	0.000	0.000
136	A	306	PRO	0	-0.025	-0.015	46.139	0.000	0.000	0.000	0.000	0.000	0.000
137	A	307	ALA	0	0.018	0.003	42.455	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	308	ARG	1	0.704	0.819	40.231	0.042	0.042	0.000	0.000	0.000	0.000
139	A	309	ILE	0	-0.014	0.006	38.164	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	310	ARG	1	0.836	0.919	32.526	0.070	0.070	0.000	0.000	0.000	0.000
141	A	311	GLU	-1	-0.893	-0.961	29.939	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	312	ALA	0	-0.012	-0.003	34.310	0.001	0.001	0.000	0.000	0.000	0.000
143	A	313	ILE	0	-0.001	0.008	29.614	0.001	0.001	0.000	0.000	0.000	0.000
144	A	314	ARG	1	0.816	0.885	30.437	0.008	0.008	0.000	0.000	0.000	0.000
145	A	315	LEU	0	-0.006	0.012	28.934	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	316	SER	0	0.028	0.011	26.715	0.007	0.007	0.000	0.000	0.000	0.000
147	A	317	GLY	0	-0.013	0.002	28.247	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	318	PRO	0	0.025	0.025	29.310	0.006	0.006	0.000	0.000	0.000	0.000
149	A	319	ASH	0	-0.018	-0.049	31.719	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	320	ILE	0	-0.044	-0.026	35.314	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	321	TYR	0	-0.068	-0.035	37.328	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	322	GLY	0	-0.025	0.002	33.274	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	323	ASP	-1	-0.854	-0.894	33.329	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	324	PRO	0	-0.048	-0.038	30.974	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	325	GLU	-1	-0.923	-0.941	29.887	0.020	0.020	0.000	0.000	0.000	0.000
156	A	326	PRO	0	-0.068	-0.023	27.534	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	327	VAL	0	-0.016	-0.011	30.647	0.005	0.005	0.000	0.000	0.000	0.000
158	A	328	THR	0	-0.014	-0.030	29.147	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	329	ARG	1	0.869	0.949	31.882	0.025	0.025	0.000	0.000	0.000	0.000
160	A	330	ASP	-1	-0.856	-0.924	33.905	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	331	VAL	0	-0.050	-0.036	33.651	0.000	0.000	0.000	0.000	0.000	0.000
162	A	332	TYR	0	0.022	0.013	35.312	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	333	THR	0	0.002	0.008	31.841	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	334	ILE	0	0.002	-0.009	35.320	0.002	0.002	0.000	0.000	0.000	0.000
165	A	335	ARG	1	0.718	0.828	36.984	0.059	0.059	0.000	0.000	0.000	0.000
166	A	336	ALA	0	0.044	-0.009	38.076	0.004	0.004	0.000	0.000	0.000	0.000
167	A	337	ASP	-1	-0.914	-0.935	39.443	-0.053	-0.053	0.000	0.000	0.000	0.000
168	A	338	VAL	0	-0.063	-0.029	40.133	0.003	0.003	0.000	0.000	0.000	0.000
169	A	339	GLU	-1	-0.877	-0.939	41.342	-0.039	-0.039	0.000	0.000	0.000	0.000
170	A	340	GLN	0	-0.060	-0.046	40.738	0.003	0.003	0.000	0.000	0.000	0.000
171	A	341	GLY	0	0.017	0.003	44.549	0.001	0.001	0.000	0.000	0.000	0.000
172	A	342	ASP	-1	-0.772	-0.888	44.533	-0.031	-0.031	0.000	0.000	0.000	0.000
173	A	343	SER	0	-0.061	-0.019	43.295	0.001	0.001	0.000	0.000	0.000	0.000
174	A	344	GLY	0	0.006	0.004	44.840	0.001	0.001	0.000	0.000	0.000	0.000
175	A	345	GLY	0	0.042	0.018	46.696	0.002	0.002	0.000	0.000	0.000	0.000
176	A	346	PRO	0	-0.045	-0.007	46.581	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	347	LEU	0	0.008	0.000	42.247	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	348	ILE	0	-0.018	-0.020	46.234	0.002	0.002	0.000	0.000	0.000	0.000
179	A	349	ASP	-1	-0.738	-0.870	47.857	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	350	LEU	0	-0.018	-0.026	49.000	0.000	0.000	0.000	0.000	0.000	0.000
181	A	351	ASN	0	-0.114	-0.065	51.488	0.001	0.001	0.000	0.000	0.000	0.000
182	A	352	GLY	0	0.029	0.019	52.797	0.001	0.001	0.000	0.000	0.000	0.000
183	A	353	GLN	0	-0.063	-0.026	51.083	0.001	0.001	0.000	0.000	0.000	0.000
184	A	354	VAL	0	-0.005	-0.008	47.654	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	355	LEU	0	0.012	0.004	44.164	0.001	0.001	0.000	0.000	0.000	0.000
186	A	356	GLY	0	0.022	-0.007	43.334	0.001	0.001	0.000	0.000	0.000	0.000
187	A	357	VAL	0	-0.031	-0.001	43.359	0.000	0.000	0.000	0.000	0.000	0.000
188	A	358	VAL	0	0.036	0.016	41.995	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	359	PHE	0	-0.053	-0.025	35.385	0.001	0.001	0.000	0.000	0.000	0.000
190	A	360	GLY	0	0.012	-0.001	37.613	0.000	0.000	0.000	0.000	0.000	0.000
191	A	361	ALA	0	0.028	0.021	36.305	0.001	0.001	0.000	0.000	0.000	0.000
192	A	362	ALA	0	-0.050	-0.011	30.838	0.000	0.000	0.000	0.000	0.000	0.000
193	A	363	ILE	0	-0.019	-0.014	29.802	0.002	0.002	0.000	0.000	0.000	0.000
194	A	364	ASP	-1	-0.831	-0.891	26.228	-0.113	-0.113	0.000	0.000	0.000	0.000
195	A	365	ASP	-1	-0.877	-0.930	29.376	-0.088	-0.088	0.000	0.000	0.000	0.000
196	A	366	ALA	0	0.006	-0.015	30.901	0.006	0.006	0.000	0.000	0.000	0.000
197	A	367	GLU	-1	-0.735	-0.811	34.260	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	368	THR	0	-0.043	-0.047	32.500	0.002	0.002	0.000	0.000	0.000	0.000
199	A	369	GLY	0	0.031	0.022	35.139	0.000	0.000	0.000	0.000	0.000	0.000
200	A	370	PHE	0	-0.020	-0.028	30.964	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	371	VAL	0	0.007	-0.003	37.148	0.002	0.002	0.000	0.000	0.000	0.000
202	A	372	LEU	0	-0.009	0.012	38.055	0.000	0.000	0.000	0.000	0.000	0.000
203	A	373	THR	0	0.010	-0.002	38.524	0.002	0.002	0.000	0.000	0.000	0.000
204	A	374	ALA	0	0.039	0.007	41.145	0.002	0.002	0.000	0.000	0.000	0.000
205	A	375	GLY	0	-0.008	-0.001	42.269	0.002	0.002	0.000	0.000	0.000	0.000
206	A	376	GLU	-1	-0.783	-0.879	37.647	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	377	VAL	0	-0.014	-0.015	40.954	0.001	0.001	0.000	0.000	0.000	0.000
208	A	378	ALA	0	0.023	0.015	44.119	0.001	0.001	0.000	0.000	0.000	0.000
209	A	379	GLY	0	-0.006	0.003	44.695	0.001	0.001	0.000	0.000	0.000	0.000
210	A	380	GLN	0	-0.041	-0.043	43.818	0.001	0.001	0.000	0.000	0.000	0.000
211	A	381	LEU	0	0.011	0.007	47.662	0.000	0.000	0.000	0.000	0.000	0.000
212	A	382	ALA	0	-0.014	0.004	49.478	0.000	0.000	0.000	0.000	0.000	0.000
213	A	383	LYS	1	0.860	0.932	49.634	0.002	0.002	0.000	0.000	0.000	0.000
214	A	384	ILE	0	0.022	0.013	52.543	0.000	0.000	0.000	0.000	0.000	0.000
215	A	385	GLY	0	-0.002	0.003	54.592	0.000	0.000	0.000	0.000	0.000	0.000
216	A	386	ALA	0	-0.026	0.000	55.099	0.000	0.000	0.000	0.000	0.000	0.000
217	A	387	THR	0	0.006	-0.011	57.051	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	388	GLN	0	-0.035	-0.009	57.846	0.000	0.000	0.000	0.000	0.000	0.000
219	A	389	PRO	0	0.042	0.019	56.432	0.000	0.000	0.000	0.000	0.000	0.000
220	A	390	VAL	0	-0.038	-0.014	50.914	0.001	0.001	0.000	0.000	0.000	0.000
221	A	391	GLY	0	0.005	0.004	51.086	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	392	THR	0	-0.007	0.000	48.738	0.001	0.001	0.000	0.000	0.000	0.000
223	A	393	GLY	0	0.036	0.019	45.653	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	394	ALA	0	0.016	0.016	42.869	0.000	0.000	0.000	0.000	0.000	0.000
225	A	396	VAL	0	0.029	0.028	39.624	0.000	0.000	0.000	0.000	0.000	0.000
226	A	397	SER	0	-0.009	-0.004	37.950	-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)