FMO DATABASE

FMODB ID: 3Q2KL

Calculation Name: 1QIU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QIU

Chain ID: A

ChEMBL ID:

UniProt ID: P03275

Base Structure: X-ray

Registration Date: 2023-06-21

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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2910881.412526
FMO2-HF: Nuclear repulsion	2809734.336638
FMO2-HF: Total energy	-101147.075887
FMO2-MP2: Total energy	-101439.749472

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:319:VAL)

Summations of interaction energy for fragment #1(A:319:VAL)

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.
-2.058	1.88	3.121	-2.128	-4.929	0.003

Interaction energy analysis for fragmet #1(A:319:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.081 / q_NPA : 0.044

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	321	ILE	0	0.023	0.018	2.699	-1.652	1.414	0.198	-1.411	-1.852	0.006
4	A	322	LYS	1	0.956	0.981	5.219	0.406	0.430	-0.001	-0.001	-0.022	0.000
5	A	323	LYS	1	0.955	0.970	7.854	0.638	0.638	0.000	0.000	0.000	0.000
6	A	324	SER	0	-0.058	-0.017	10.185	0.030	0.030	0.000	0.000	0.000	0.000
7	A	325	SER	0	-0.024	-0.022	11.393	0.014	0.014	0.000	0.000	0.000	0.000
8	A	326	GLY	0	0.038	0.037	12.442	0.038	0.038	0.000	0.000	0.000	0.000
9	A	327	LEU	0	0.032	0.023	6.692	0.014	0.014	0.000	0.000	0.000	0.000
10	A	328	ASN	0	-0.005	-0.025	8.314	-0.156	-0.156	0.000	0.000	0.000	0.000
11	A	329	PHE	0	-0.028	-0.028	2.307	-0.757	-0.197	1.510	-0.444	-1.626	-0.003
12	A	330	ASP	-1	-0.868	-0.911	7.468	-0.146	-0.146	0.000	0.000	0.000	0.000
13	A	331	ASN	0	-0.009	-0.026	9.422	0.004	0.004	0.000	0.000	0.000	0.000
14	A	332	THR	0	-0.039	-0.020	6.423	0.004	0.004	0.000	0.000	0.000	0.000
15	A	333	ALA	0	0.032	0.036	5.444	-0.154	-0.154	0.000	0.000	0.000	0.000
16	A	334	ILE	0	-0.033	-0.026	2.510	-0.672	-0.410	1.415	-0.271	-1.405	0.000
17	A	335	ALA	0	0.044	0.029	5.368	0.050	0.076	-0.001	-0.001	-0.024	0.000
18	A	336	ILE	0	0.012	-0.005	8.964	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	337	ASN	0	-0.025	-0.008	11.711	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	338	ALA	0	0.019	0.016	13.983	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	339	GLY	0	0.037	0.011	17.369	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	340	LYS	1	0.916	0.940	20.411	0.062	0.062	0.000	0.000	0.000	0.000
23	A	341	GLY	0	0.065	0.041	23.974	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	342	LEU	0	-0.045	-0.013	18.564	0.008	0.008	0.000	0.000	0.000	0.000
25	A	343	GLU	-1	-0.815	-0.891	20.670	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	344	PHE	0	0.014	-0.005	14.853	0.005	0.005	0.000	0.000	0.000	0.000
27	A	345	ASP	-1	-0.824	-0.915	20.024	0.032	0.032	0.000	0.000	0.000	0.000
28	A	346	THR	0	0.008	0.004	22.108	0.006	0.006	0.000	0.000	0.000	0.000
29	A	347	ASN	0	-0.105	-0.056	23.803	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	348	THR	0	0.013	0.008	22.725	0.002	0.002	0.000	0.000	0.000	0.000
31	A	349	SER	0	-0.030	-0.031	25.329	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	350	GLU	-1	-0.929	-0.955	20.781	0.132	0.132	0.000	0.000	0.000	0.000
33	A	351	SER	0	-0.016	0.011	21.417	0.006	0.006	0.000	0.000	0.000	0.000
34	A	352	PRO	0	-0.054	-0.034	21.363	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	353	ASP	-1	-0.907	-0.958	18.338	0.067	0.067	0.000	0.000	0.000	0.000
36	A	354	ILE	0	-0.042	-0.020	16.694	0.011	0.011	0.000	0.000	0.000	0.000
37	A	355	ASN	0	0.007	0.010	17.918	0.000	0.000	0.000	0.000	0.000	0.000
38	A	356	PRO	0	0.006	0.023	17.471	0.006	0.006	0.000	0.000	0.000	0.000
39	A	357	ILE	0	-0.021	-0.025	14.698	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	358	LYS	1	0.850	0.927	18.845	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	359	THR	0	0.014	-0.034	22.422	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	360	LYS	1	0.804	0.914	24.701	0.007	0.007	0.000	0.000	0.000	0.000
43	A	361	ILE	0	0.002	-0.005	26.401	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	362	GLY	0	0.029	0.005	30.148	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	363	SER	0	-0.022	-0.023	33.599	0.002	0.002	0.000	0.000	0.000	0.000
46	A	364	GLY	0	0.050	0.036	37.294	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	365	ILE	0	-0.062	-0.025	31.782	0.001	0.001	0.000	0.000	0.000	0.000
48	A	366	ASP	-1	-0.808	-0.889	33.984	0.019	0.019	0.000	0.000	0.000	0.000
49	A	367	TYR	0	-0.013	-0.023	27.191	0.000	0.000	0.000	0.000	0.000	0.000
50	A	368	ASN	0	0.017	0.012	32.909	0.001	0.001	0.000	0.000	0.000	0.000
51	A	369	GLU	-1	-0.894	-0.956	32.739	0.041	0.041	0.000	0.000	0.000	0.000
52	A	370	ASN	0	-0.069	-0.029	31.355	0.007	0.007	0.000	0.000	0.000	0.000
53	A	371	GLY	0	0.011	0.011	28.319	0.004	0.004	0.000	0.000	0.000	0.000
54	A	372	ALA	0	-0.030	-0.011	28.502	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	373	MET	0	-0.008	0.026	27.651	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	374	ILE	0	-0.004	0.002	31.392	0.000	0.000	0.000	0.000	0.000	0.000
57	A	375	THR	0	0.031	0.011	35.114	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	376	LYS	1	0.835	0.902	37.455	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	377	LEU	0	-0.037	-0.008	39.363	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	378	GLY	0	0.034	0.011	42.918	0.001	0.001	0.000	0.000	0.000	0.000
61	A	379	ALA	0	-0.030	-0.019	46.212	0.000	0.000	0.000	0.000	0.000	0.000
62	A	380	GLY	0	0.043	0.014	50.038	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	381	LEU	0	-0.057	-0.017	44.884	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	382	SER	0	-0.015	-0.016	46.248	0.001	0.001	0.000	0.000	0.000	0.000
65	A	383	PHE	0	0.005	-0.002	39.118	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	384	ASP	-1	-0.785	-0.881	44.418	0.014	0.014	0.000	0.000	0.000	0.000
67	A	385	ASN	0	-0.103	-0.073	44.108	0.002	0.002	0.000	0.000	0.000	0.000
68	A	386	SER	0	-0.041	-0.013	41.793	0.002	0.002	0.000	0.000	0.000	0.000
69	A	387	GLY	0	-0.016	-0.006	39.894	0.000	0.000	0.000	0.000	0.000	0.000
70	A	388	ALA	0	-0.011	0.002	40.239	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	389	ILE	0	0.001	0.000	39.888	0.001	0.001	0.000	0.000	0.000	0.000
72	A	390	THR	0	-0.008	-0.005	43.695	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	391	ILE	0	-0.005	-0.008	47.549	0.000	0.000	0.000	0.000	0.000	0.000
74	A	392	GLY	0	0.017	0.017	50.419	0.000	0.000	0.000	0.000	0.000	0.000
75	A	393	ASN	0	-0.003	0.002	49.148	0.000	0.000	0.000	0.000	0.000	0.000
76	A	394	LYS	1	1.003	1.004	52.479	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	395	ASN	0	0.035	0.008	52.724	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	396	ASP	-1	-0.784	-0.854	52.232	0.010	0.010	0.000	0.000	0.000	0.000
79	A	397	ASP	-1	-0.784	-0.887	53.021	0.006	0.006	0.000	0.000	0.000	0.000
80	A	398	LYS	1	0.843	0.892	52.319	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	399	LEU	0	-0.005	0.014	53.182	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	400	THR	0	-0.045	-0.031	56.773	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	401	LEU	0	-0.018	0.008	59.962	0.001	0.001	0.000	0.000	0.000	0.000
84	A	402	TRP	0	-0.013	-0.026	62.308	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	403	THR	0	0.024	0.018	65.467	0.000	0.000	0.000	0.000	0.000	0.000
86	A	404	THR	0	-0.069	-0.016	65.005	0.001	0.001	0.000	0.000	0.000	0.000
87	A	405	PRO	0	0.010	0.000	65.258	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	406	ASP	-1	-0.845	-0.921	68.088	0.007	0.007	0.000	0.000	0.000	0.000
89	A	407	PRO	0	-0.019	0.025	70.575	0.000	0.000	0.000	0.000	0.000	0.000
90	A	408	SER	0	0.030	0.002	71.639	0.000	0.000	0.000	0.000	0.000	0.000
91	A	409	PRO	0	-0.004	-0.010	74.034	0.000	0.000	0.000	0.000	0.000	0.000
92	A	410	ASN	0	0.002	0.009	71.988	0.000	0.000	0.000	0.000	0.000	0.000
93	A	411	CYS	0	-0.012	0.006	75.240	0.000	0.000	0.000	0.000	0.000	0.000
94	A	412	ARG	1	0.777	0.860	77.669	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	413	ILE	0	-0.037	-0.025	80.919	0.000	0.000	0.000	0.000	0.000	0.000
96	A	414	HIS	0	-0.048	-0.012	83.374	0.000	0.000	0.000	0.000	0.000	0.000
97	A	415	SER	0	-0.011	-0.014	85.494	0.000	0.000	0.000	0.000	0.000	0.000
98	A	416	ASP	-1	-0.801	-0.887	81.679	0.005	0.005	0.000	0.000	0.000	0.000
99	A	417	ASN	0	-0.022	-0.016	78.438	0.000	0.000	0.000	0.000	0.000	0.000
100	A	418	ASP	-1	-0.715	-0.825	80.471	0.005	0.005	0.000	0.000	0.000	0.000
101	A	419	CYS	0	0.010	0.004	79.995	0.000	0.000	0.000	0.000	0.000	0.000
102	A	420	LYS	1	0.817	0.913	74.120	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	421	PHE	0	0.039	-0.001	73.070	0.000	0.000	0.000	0.000	0.000	0.000
104	A	422	THR	0	0.008	0.008	70.634	0.000	0.000	0.000	0.000	0.000	0.000
105	A	423	LEU	0	-0.002	-0.006	69.278	0.000	0.000	0.000	0.000	0.000	0.000
106	A	424	VAL	0	-0.009	-0.010	64.745	0.001	0.001	0.000	0.000	0.000	0.000
107	A	425	LEU	0	0.010	0.015	64.630	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	426	THR	0	0.031	0.005	59.722	0.000	0.000	0.000	0.000	0.000	0.000
109	A	427	LYS	1	0.835	0.906	56.995	0.000	0.000	0.000	0.000	0.000	0.000
110	A	428	CYS	0	-0.037	-0.006	58.324	0.000	0.000	0.000	0.000	0.000	0.000
111	A	429	GLY	0	0.029	0.010	57.075	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	430	SER	0	0.008	0.006	58.011	0.000	0.000	0.000	0.000	0.000	0.000
113	A	431	GLN	0	0.008	0.012	60.626	0.000	0.000	0.000	0.000	0.000	0.000
114	A	432	VAL	0	-0.016	0.005	61.952	0.000	0.000	0.000	0.000	0.000	0.000
115	A	433	LEU	0	0.000	0.004	63.732	0.000	0.000	0.000	0.000	0.000	0.000
116	A	434	ALA	0	0.004	-0.001	65.405	0.001	0.001	0.000	0.000	0.000	0.000
117	A	435	THR	0	-0.038	-0.027	68.097	0.000	0.000	0.000	0.000	0.000	0.000
118	A	436	VAL	0	-0.001	-0.006	70.460	0.000	0.000	0.000	0.000	0.000	0.000
119	A	437	ALA	0	0.010	0.002	73.291	0.000	0.000	0.000	0.000	0.000	0.000
120	A	438	ALA	0	0.009	0.004	76.050	0.000	0.000	0.000	0.000	0.000	0.000
121	A	439	LEU	0	0.012	0.013	78.734	0.000	0.000	0.000	0.000	0.000	0.000
122	A	440	ALA	0	0.015	0.008	80.707	0.000	0.000	0.000	0.000	0.000	0.000
123	A	441	VAL	0	-0.061	-0.045	80.500	0.000	0.000	0.000	0.000	0.000	0.000
124	A	442	SER	0	0.004	-0.001	83.779	0.000	0.000	0.000	0.000	0.000	0.000
125	A	443	GLY	0	-0.002	0.006	86.636	0.000	0.000	0.000	0.000	0.000	0.000
126	A	444	ASP	-1	-0.859	-0.897	88.611	0.004	0.004	0.000	0.000	0.000	0.000
127	A	445	LEU	0	0.030	-0.005	88.202	0.000	0.000	0.000	0.000	0.000	0.000
128	A	446	SER	0	-0.041	0.004	91.135	0.000	0.000	0.000	0.000	0.000	0.000
129	A	447	SER	0	-0.051	-0.059	91.917	0.000	0.000	0.000	0.000	0.000	0.000
130	A	448	MET	0	-0.051	-0.009	84.807	0.000	0.000	0.000	0.000	0.000	0.000
131	A	449	THR	0	-0.041	-0.041	89.202	0.000	0.000	0.000	0.000	0.000	0.000
132	A	450	GLY	0	0.001	0.014	91.614	0.000	0.000	0.000	0.000	0.000	0.000
133	A	451	THR	0	-0.051	-0.038	95.333	0.000	0.000	0.000	0.000	0.000	0.000
134	A	452	VAL	0	-0.030	0.005	90.123	0.000	0.000	0.000	0.000	0.000	0.000
135	A	453	ALA	0	0.011	0.012	92.590	0.000	0.000	0.000	0.000	0.000	0.000
136	A	454	SER	0	-0.007	-0.026	87.628	0.000	0.000	0.000	0.000	0.000	0.000
137	A	455	VAL	0	0.007	0.019	83.572	0.000	0.000	0.000	0.000	0.000	0.000
138	A	456	SER	0	-0.023	-0.032	82.597	0.000	0.000	0.000	0.000	0.000	0.000
139	A	457	ILE	0	-0.006	0.003	76.768	0.000	0.000	0.000	0.000	0.000	0.000
140	A	458	PHE	0	-0.012	-0.015	76.952	0.000	0.000	0.000	0.000	0.000	0.000
141	A	459	LEU	0	-0.009	-0.004	70.937	0.000	0.000	0.000	0.000	0.000	0.000
142	A	460	ARG	1	0.839	0.911	72.870	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	461	PHE	0	0.009	0.001	67.430	0.000	0.000	0.000	0.000	0.000	0.000
144	A	462	ASP	-1	-0.663	-0.842	65.089	0.002	0.002	0.000	0.000	0.000	0.000
145	A	463	GLN	0	0.010	-0.002	63.834	0.000	0.000	0.000	0.000	0.000	0.000
146	A	464	ASN	0	-0.040	-0.028	60.643	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	465	GLY	0	0.047	-0.004	62.038	0.000	0.000	0.000	0.000	0.000	0.000
148	A	466	VAL	0	-0.038	-0.016	62.769	0.000	0.000	0.000	0.000	0.000	0.000
149	A	467	LEU	0	-0.039	-0.011	65.272	0.000	0.000	0.000	0.000	0.000	0.000
150	A	468	MET	0	-0.003	0.018	68.707	0.000	0.000	0.000	0.000	0.000	0.000
151	A	469	GLU	-1	-0.797	-0.890	71.067	0.005	0.005	0.000	0.000	0.000	0.000
152	A	470	ASN	0	-0.012	0.014	74.211	0.000	0.000	0.000	0.000	0.000	0.000
153	A	471	SER	0	-0.021	-0.035	73.623	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	472	SER	0	0.004	0.009	76.031	0.000	0.000	0.000	0.000	0.000	0.000
155	A	473	LEU	0	-0.018	-0.003	70.583	0.000	0.000	0.000	0.000	0.000	0.000
156	A	474	LYS	1	0.828	0.889	73.146	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	475	LYS	1	0.860	0.905	67.306	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	476	HIS	0	-0.033	-0.001	66.582	0.000	0.000	0.000	0.000	0.000	0.000
159	A	477	TYR	0	-0.033	-0.016	66.275	0.000	0.000	0.000	0.000	0.000	0.000
160	A	478	TRP	0	0.045	0.021	66.602	0.000	0.000	0.000	0.000	0.000	0.000
161	A	479	ASN	0	-0.004	-0.019	60.350	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	480	PHE	0	0.037	0.013	57.529	0.000	0.000	0.000	0.000	0.000	0.000
163	A	481	ARG	1	0.783	0.888	56.559	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	482	ASN	0	-0.005	-0.019	56.141	0.001	0.001	0.000	0.000	0.000	0.000
165	A	483	GLY	0	-0.007	0.011	57.421	0.000	0.000	0.000	0.000	0.000	0.000
166	A	484	ASN	0	-0.029	-0.022	58.732	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	485	SER	0	0.048	0.014	61.397	0.000	0.000	0.000	0.000	0.000	0.000
168	A	486	THR	0	0.033	0.019	60.906	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	487	ASN	0	-0.065	-0.045	55.909	0.001	0.001	0.000	0.000	0.000	0.000
170	A	488	ALA	0	0.009	0.004	57.722	0.000	0.000	0.000	0.000	0.000	0.000
171	A	489	ASN	0	-0.025	-0.001	57.147	0.001	0.001	0.000	0.000	0.000	0.000
172	A	490	PRO	0	0.034	0.014	59.098	0.000	0.000	0.000	0.000	0.000	0.000
173	A	491	TYR	0	-0.028	-0.009	58.903	0.000	0.000	0.000	0.000	0.000	0.000
174	A	492	THR	0	0.005	-0.005	56.637	0.000	0.000	0.000	0.000	0.000	0.000
175	A	493	ASN	0	0.002	-0.006	57.490	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	494	ALA	0	0.016	0.010	58.806	0.001	0.001	0.000	0.000	0.000	0.000
177	A	495	VAL	0	0.052	0.036	59.905	0.000	0.000	0.000	0.000	0.000	0.000
178	A	496	GLY	0	-0.014	-0.007	58.775	0.000	0.000	0.000	0.000	0.000	0.000
179	A	497	PHE	0	-0.026	-0.018	58.403	0.000	0.000	0.000	0.000	0.000	0.000
180	A	498	MET	0	-0.023	0.052	62.853	0.000	0.000	0.000	0.000	0.000	0.000
181	A	499	PRO	0	0.021	0.008	65.409	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	500	ASN	0	-0.008	0.000	64.218	0.000	0.000	0.000	0.000	0.000	0.000
183	A	501	LEU	0	0.040	0.015	67.205	0.000	0.000	0.000	0.000	0.000	0.000
184	A	502	LEU	0	-0.025	-0.003	66.006	0.000	0.000	0.000	0.000	0.000	0.000
185	A	503	ALA	0	-0.085	-0.043	68.776	0.000	0.000	0.000	0.000	0.000	0.000
186	A	504	TYR	0	-0.004	-0.008	69.139	0.000	0.000	0.000	0.000	0.000	0.000
187	A	505	PRO	0	0.044	0.032	72.500	0.000	0.000	0.000	0.000	0.000	0.000
188	A	506	LYS	1	0.850	0.912	73.664	0.000	0.000	0.000	0.000	0.000	0.000
189	A	507	THR	0	-0.046	-0.026	75.262	0.000	0.000	0.000	0.000	0.000	0.000
190	A	508	GLN	0	0.049	0.026	79.002	0.000	0.000	0.000	0.000	0.000	0.000
191	A	509	SER	0	-0.015	0.006	82.090	0.000	0.000	0.000	0.000	0.000	0.000
192	A	510	GLN	0	0.089	0.061	81.918	0.000	0.000	0.000	0.000	0.000	0.000
193	A	511	THR	0	-0.026	-0.024	78.637	0.000	0.000	0.000	0.000	0.000	0.000
194	A	512	ALA	0	0.024	0.005	79.911	0.000	0.000	0.000	0.000	0.000	0.000
195	A	513	LYS	1	0.911	0.960	71.977	0.004	0.004	0.000	0.000	0.000	0.000
196	A	514	ASN	0	-0.052	-0.036	75.582	0.000	0.000	0.000	0.000	0.000	0.000
197	A	515	ASN	0	-0.027	0.000	76.666	0.001	0.001	0.000	0.000	0.000	0.000
198	A	516	ILE	0	0.008	0.014	73.459	0.000	0.000	0.000	0.000	0.000	0.000
199	A	517	VAL	0	-0.019	-0.008	78.175	0.000	0.000	0.000	0.000	0.000	0.000
200	A	518	SER	0	0.003	0.001	79.307	0.000	0.000	0.000	0.000	0.000	0.000
201	A	519	GLN	0	-0.008	0.015	82.451	0.000	0.000	0.000	0.000	0.000	0.000
202	A	520	VAL	0	-0.016	-0.009	80.868	0.000	0.000	0.000	0.000	0.000	0.000
203	A	521	TYR	0	-0.014	-0.023	83.980	0.000	0.000	0.000	0.000	0.000	0.000
204	A	522	LEU	0	0.024	0.025	84.678	0.000	0.000	0.000	0.000	0.000	0.000
205	A	523	HIS	0	-0.018	-0.033	84.476	0.000	0.000	0.000	0.000	0.000	0.000
206	A	524	GLY	0	-0.055	-0.010	84.303	0.000	0.000	0.000	0.000	0.000	0.000
207	A	525	ASP	-1	-0.833	-0.900	84.905	0.002	0.002	0.000	0.000	0.000	0.000
208	A	526	LYS	1	0.979	0.976	88.738	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	527	THR	0	-0.115	-0.076	89.887	0.000	0.000	0.000	0.000	0.000	0.000
210	A	528	LYS	1	0.837	0.922	89.867	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	529	PRO	0	-0.021	0.008	88.714	0.000	0.000	0.000	0.000	0.000	0.000
212	A	530	MET	0	-0.025	0.002	85.119	0.000	0.000	0.000	0.000	0.000	0.000
213	A	531	ILE	0	-0.012	-0.008	85.551	0.000	0.000	0.000	0.000	0.000	0.000
214	A	532	LEU	0	0.003	0.010	78.423	0.000	0.000	0.000	0.000	0.000	0.000
215	A	533	THR	0	-0.008	-0.009	81.496	0.000	0.000	0.000	0.000	0.000	0.000
216	A	534	ILE	0	0.004	-0.002	74.851	0.000	0.000	0.000	0.000	0.000	0.000
217	A	535	THR	0	-0.046	-0.033	77.476	0.000	0.000	0.000	0.000	0.000	0.000
218	A	536	LEU	0	-0.015	-0.006	71.530	0.000	0.000	0.000	0.000	0.000	0.000
219	A	537	ASN	0	0.023	0.000	69.869	0.000	0.000	0.000	0.000	0.000	0.000
220	A	538	GLY	0	0.008	0.012	74.065	0.000	0.000	0.000	0.000	0.000	0.000
221	A	539	THR	0	-0.018	-0.038	77.445	0.000	0.000	0.000	0.000	0.000	0.000
222	A	540	SER	0	-0.009	0.009	76.119	0.000	0.000	0.000	0.000	0.000	0.000
223	A	541	GLU	-1	-0.759	-0.840	73.291	0.001	0.001	0.000	0.000	0.000	0.000
224	A	542	SER	0	-0.021	-0.015	76.213	0.000	0.000	0.000	0.000	0.000	0.000
225	A	543	THR	0	-0.010	-0.026	76.969	0.000	0.000	0.000	0.000	0.000	0.000
226	A	544	GLU	-1	-0.865	-0.908	79.376	0.002	0.002	0.000	0.000	0.000	0.000
227	A	545	THR	0	-0.004	-0.021	78.592	0.000	0.000	0.000	0.000	0.000	0.000
228	A	546	SER	0	-0.044	-0.031	76.241	0.000	0.000	0.000	0.000	0.000	0.000
229	A	547	GLU	-1	-0.865	-0.935	73.752	0.003	0.003	0.000	0.000	0.000	0.000
230	A	548	VAL	0	-0.056	-0.003	74.478	0.000	0.000	0.000	0.000	0.000	0.000
231	A	549	SER	0	0.001	-0.023	71.946	0.000	0.000	0.000	0.000	0.000	0.000
232	A	550	THR	0	-0.096	-0.045	67.201	0.000	0.000	0.000	0.000	0.000	0.000
233	A	551	TYR	0	0.003	0.000	64.101	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	552	SER	0	-0.011	-0.026	70.298	0.000	0.000	0.000	0.000	0.000	0.000
235	A	553	MET	0	-0.009	0.008	69.281	0.000	0.000	0.000	0.000	0.000	0.000
236	A	554	SER	0	0.003	0.000	73.958	0.000	0.000	0.000	0.000	0.000	0.000
237	A	555	PHE	0	-0.020	-0.003	72.694	0.000	0.000	0.000	0.000	0.000	0.000
238	A	556	THR	0	0.052	0.031	78.849	0.000	0.000	0.000	0.000	0.000	0.000
239	A	557	TRP	0	0.006	0.016	78.351	0.000	0.000	0.000	0.000	0.000	0.000
240	A	558	SER	0	0.022	0.000	84.811	0.000	0.000	0.000	0.000	0.000	0.000
241	A	559	TRP	0	0.002	-0.005	87.541	0.000	0.000	0.000	0.000	0.000	0.000
242	A	560	GLU	-1	-0.787	-0.874	91.708	0.001	0.001	0.000	0.000	0.000	0.000
243	A	561	SER	0	0.020	-0.008	95.561	0.000	0.000	0.000	0.000	0.000	0.000
244	A	562	GLY	0	0.024	0.017	96.879	0.000	0.000	0.000	0.000	0.000	0.000
245	A	563	LYS	1	0.792	0.880	95.118	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	564	TYR	0	-0.014	-0.036	91.301	0.000	0.000	0.000	0.000	0.000	0.000
247	A	565	THR	0	0.038	0.034	93.265	0.000	0.000	0.000	0.000	0.000	0.000
248	A	566	THR	0	0.028	0.015	94.461	0.000	0.000	0.000	0.000	0.000	0.000
249	A	567	GLU	-1	-0.857	-0.904	90.613	0.003	0.003	0.000	0.000	0.000	0.000
250	A	568	THR	0	0.019	0.007	85.833	0.000	0.000	0.000	0.000	0.000	0.000
251	A	569	PHE	0	0.030	0.002	81.997	0.000	0.000	0.000	0.000	0.000	0.000
252	A	570	ALA	0	0.035	0.020	82.738	0.000	0.000	0.000	0.000	0.000	0.000
253	A	571	THR	0	-0.013	-0.008	78.969	0.000	0.000	0.000	0.000	0.000	0.000
254	A	572	ASN	0	0.004	-0.010	79.275	0.000	0.000	0.000	0.000	0.000	0.000
255	A	573	SER	0	0.016	0.012	73.825	0.000	0.000	0.000	0.000	0.000	0.000
256	A	574	TYR	0	0.019	0.023	75.050	0.000	0.000	0.000	0.000	0.000	0.000
257	A	575	THR	0	-0.007	-0.011	69.816	0.000	0.000	0.000	0.000	0.000	0.000
258	A	576	PHE	0	-0.011	-0.002	71.005	0.000	0.000	0.000	0.000	0.000	0.000
259	A	577	SER	0	0.005	-0.010	67.157	0.000	0.000	0.000	0.000	0.000	0.000
260	A	578	TYR	0	-0.027	-0.022	66.398	0.000	0.000	0.000	0.000	0.000	0.000
261	A	579	ILE	0	0.005	-0.003	64.893	0.000	0.000	0.000	0.000	0.000	0.000
262	A	580	ALA	0	0.056	0.027	61.888	0.000	0.000	0.000	0.000	0.000	0.000
263	A	581	GLN	0	0.026	0.013	62.784	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	582	GLU	-1	-0.938	-0.957	57.958	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:319:VAL)