FMO DATABASE

FMODB ID: Q12ZY

Calculation Name: 3V6P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V6P

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

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	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4792691.779059
FMO2-HF: Nuclear repulsion	4657834.302575
FMO2-HF: Total energy	-134857.476484
FMO2-MP2: Total energy	-135251.710708

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:303:GLY)

Summations of interaction energy for fragment #1(A:303:GLY)

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.
-2.123	0.235	0.926	-1.254	-2.029	0

Interaction energy analysis for fragmet #1(A:303:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.071 / q_NPA : 0.026

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	305	GLN	0	0.068	0.023	3.877	-1.511	-0.295	0.004	-0.535	-0.685	0.002
4	A	306	ALA	0	0.008	0.023	2.389	-1.196	-0.347	0.919	-0.635	-1.133	-0.002
5	A	307	LEU	0	0.048	0.025	3.795	0.519	0.812	0.003	-0.084	-0.211	0.000
6	A	308	GLU	-1	-0.789	-0.894	6.380	0.926	0.926	0.000	0.000	0.000	0.000
7	A	309	THR	0	-0.024	-0.025	6.966	0.242	0.242	0.000	0.000	0.000	0.000
8	A	310	VAL	0	0.027	0.019	7.634	0.088	0.088	0.000	0.000	0.000	0.000
9	A	311	GLN	0	-0.043	-0.020	9.818	0.142	0.142	0.000	0.000	0.000	0.000
10	A	312	ARG	1	0.877	0.933	9.178	-0.061	-0.061	0.000	0.000	0.000	0.000
11	A	313	LEU	0	-0.004	-0.007	11.387	0.047	0.047	0.000	0.000	0.000	0.000
12	A	314	LEU	0	0.010	0.022	13.406	0.018	0.018	0.000	0.000	0.000	0.000
13	A	315	PRO	0	0.017	0.003	15.028	0.024	0.024	0.000	0.000	0.000	0.000
14	A	316	VAL	0	0.046	0.025	16.931	0.013	0.013	0.000	0.000	0.000	0.000
15	A	317	LEU	0	0.001	0.000	14.377	0.010	0.010	0.000	0.000	0.000	0.000
16	A	318	CYS	0	-0.075	-0.043	18.458	0.000	0.000	0.000	0.000	0.000	0.000
17	A	319	GLN	0	-0.052	-0.020	20.539	0.017	0.017	0.000	0.000	0.000	0.000
18	A	320	ALA	0	-0.027	-0.018	22.127	0.011	0.011	0.000	0.000	0.000	0.000
19	A	321	HIS	0	-0.039	-0.032	20.165	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	322	GLY	0	0.025	0.028	22.875	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	323	LEU	0	-0.022	0.007	17.417	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	324	THR	0	0.059	0.004	20.185	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	325	PRO	0	0.037	-0.007	16.648	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	326	GLN	0	0.023	0.010	15.398	-0.047	-0.047	0.000	0.000	0.000	0.000
25	A	327	GLN	0	0.047	0.040	15.840	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	328	VAL	0	0.010	0.010	12.392	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	329	VAL	0	0.004	-0.009	11.206	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	330	ALA	0	-0.008	0.010	11.201	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	331	ILE	0	-0.010	0.000	10.833	0.008	0.008	0.000	0.000	0.000	0.000
30	A	332	ALA	0	-0.039	-0.031	7.379	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	333	SER	0	-0.098	-0.058	6.618	-0.425	-0.425	0.000	0.000	0.000	0.000
32	A	334	HIS	0	0.010	0.023	7.839	0.130	0.130	0.000	0.000	0.000	0.000
33	A	335	ASP	-1	-0.867	-0.945	6.431	-0.757	-0.757	0.000	0.000	0.000	0.000
34	A	336	GLY	0	-0.071	-0.032	5.881	0.174	0.174	0.000	0.000	0.000	0.000
35	A	337	GLY	0	0.032	0.019	5.888	0.186	0.186	0.000	0.000	0.000	0.000
36	A	338	LYS	1	0.803	0.866	5.017	-0.567	-0.567	0.000	0.000	0.000	0.000
37	A	339	GLN	0	0.052	0.019	6.445	0.043	0.043	0.000	0.000	0.000	0.000
38	A	340	ALA	0	0.000	0.023	9.024	0.014	0.014	0.000	0.000	0.000	0.000
39	A	341	LEU	0	0.050	0.029	9.602	0.047	0.047	0.000	0.000	0.000	0.000
40	A	342	GLU	-1	-0.830	-0.907	10.348	0.409	0.409	0.000	0.000	0.000	0.000
41	A	343	THR	0	-0.079	-0.050	12.629	0.031	0.031	0.000	0.000	0.000	0.000
42	A	344	VAL	0	0.033	0.016	14.194	0.009	0.009	0.000	0.000	0.000	0.000
43	A	345	GLN	0	-0.006	-0.002	15.198	0.003	0.003	0.000	0.000	0.000	0.000
44	A	346	ARG	1	0.815	0.888	15.990	-0.049	-0.049	0.000	0.000	0.000	0.000
45	A	347	LEU	0	-0.019	-0.011	18.625	0.008	0.008	0.000	0.000	0.000	0.000
46	A	348	LEU	0	0.001	0.024	19.632	0.000	0.000	0.000	0.000	0.000	0.000
47	A	349	PRO	0	0.028	0.003	21.354	0.002	0.002	0.000	0.000	0.000	0.000
48	A	350	VAL	0	0.010	0.014	23.733	0.002	0.002	0.000	0.000	0.000	0.000
49	A	351	LEU	0	0.008	0.000	21.561	0.001	0.001	0.000	0.000	0.000	0.000
50	A	352	CYS	0	-0.073	-0.030	25.460	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	353	GLN	0	-0.035	-0.021	27.340	0.004	0.004	0.000	0.000	0.000	0.000
52	A	354	ALA	0	-0.029	-0.012	28.816	0.003	0.003	0.000	0.000	0.000	0.000
53	A	355	HIS	0	-0.036	-0.035	27.252	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	356	GLY	0	0.020	0.028	30.243	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	357	LEU	0	-0.043	-0.011	24.703	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	358	THR	0	0.067	0.023	26.414	0.000	0.000	0.000	0.000	0.000	0.000
57	A	359	PRO	0	0.076	0.023	22.496	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	360	GLU	-1	-0.841	-0.919	21.442	-0.141	-0.141	0.000	0.000	0.000	0.000
59	A	361	GLN	0	0.023	0.020	22.100	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	362	VAL	0	0.016	0.010	18.813	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	363	VAL	0	0.003	-0.008	17.029	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	364	ALA	0	-0.009	0.010	17.646	-0.024	-0.024	0.000	0.000	0.000	0.000
63	A	365	ILE	0	-0.030	-0.020	18.605	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	366	ALA	0	-0.026	-0.019	14.555	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	367	SER	0	-0.071	-0.041	13.614	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	368	HIS	0	-0.007	-0.003	14.043	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	369	ASP	-1	-0.817	-0.901	10.869	-0.388	-0.388	0.000	0.000	0.000	0.000
68	A	370	GLY	0	-0.031	-0.014	11.582	0.061	0.061	0.000	0.000	0.000	0.000
69	A	371	GLY	0	0.031	0.018	12.996	0.045	0.045	0.000	0.000	0.000	0.000
70	A	372	LYS	1	0.799	0.864	12.670	-0.083	-0.083	0.000	0.000	0.000	0.000
71	A	373	GLN	0	0.051	0.026	14.346	0.034	0.034	0.000	0.000	0.000	0.000
72	A	374	ALA	0	-0.003	0.022	16.790	0.011	0.011	0.000	0.000	0.000	0.000
73	A	375	LEU	0	0.033	0.019	15.829	0.011	0.011	0.000	0.000	0.000	0.000
74	A	376	GLU	-1	-0.758	-0.845	17.160	0.081	0.081	0.000	0.000	0.000	0.000
75	A	377	THR	0	-0.034	-0.027	20.377	0.009	0.009	0.000	0.000	0.000	0.000
76	A	378	VAL	0	0.021	0.009	22.150	0.002	0.002	0.000	0.000	0.000	0.000
77	A	379	GLN	0	-0.021	-0.016	23.046	0.002	0.002	0.000	0.000	0.000	0.000
78	A	380	ALA	0	-0.039	-0.017	24.621	0.003	0.003	0.000	0.000	0.000	0.000
79	A	381	LEU	0	-0.012	-0.016	26.446	0.001	0.001	0.000	0.000	0.000	0.000
80	A	382	LEU	0	0.005	0.022	27.417	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	383	PRO	0	0.022	0.001	29.192	0.000	0.000	0.000	0.000	0.000	0.000
82	A	384	VAL	0	0.003	-0.002	31.309	0.000	0.000	0.000	0.000	0.000	0.000
83	A	385	LEU	0	0.020	0.006	29.498	0.000	0.000	0.000	0.000	0.000	0.000
84	A	386	CYS	0	-0.071	-0.037	33.188	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	387	GLN	0	-0.062	-0.031	35.027	0.001	0.001	0.000	0.000	0.000	0.000
86	A	388	ALA	0	0.007	0.015	36.934	0.001	0.001	0.000	0.000	0.000	0.000
87	A	389	HIS	0	-0.065	-0.048	35.187	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	390	GLY	0	0.020	0.019	38.102	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	391	LEU	0	-0.035	-0.001	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	392	THR	0	0.034	0.004	33.734	0.001	0.001	0.000	0.000	0.000	0.000
91	A	393	PRO	0	0.070	0.008	30.129	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	394	GLU	-1	-0.841	-0.900	29.029	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	395	GLN	0	-0.009	-0.011	29.203	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	396	VAL	0	0.008	0.005	26.607	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	397	VAL	0	0.011	0.001	24.045	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	398	ALA	0	-0.016	0.019	24.736	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	399	ILE	0	-0.021	-0.009	25.945	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	400	ALA	0	-0.023	-0.010	21.844	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	401	SER	0	-0.071	-0.054	20.750	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	402	ASN	0	-0.020	-0.020	21.647	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	403	GLY	0	0.064	0.052	17.948	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	404	GLY	0	-0.040	-0.028	17.786	0.018	0.018	0.000	0.000	0.000	0.000
103	A	405	GLY	0	0.041	0.017	19.374	0.014	0.014	0.000	0.000	0.000	0.000
104	A	406	LYS	1	0.839	0.899	19.615	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	407	GLN	0	0.079	0.033	18.740	0.006	0.006	0.000	0.000	0.000	0.000
106	A	408	ALA	0	-0.023	0.008	23.428	0.005	0.005	0.000	0.000	0.000	0.000
107	A	409	LEU	0	0.028	0.016	23.578	0.005	0.005	0.000	0.000	0.000	0.000
108	A	410	GLU	-1	-0.769	-0.873	24.391	0.017	0.017	0.000	0.000	0.000	0.000
109	A	411	THR	0	-0.076	-0.057	27.266	0.005	0.005	0.000	0.000	0.000	0.000
110	A	412	VAL	0	0.029	0.018	29.349	0.001	0.001	0.000	0.000	0.000	0.000
111	A	413	GLN	0	-0.005	-0.004	30.241	0.003	0.003	0.000	0.000	0.000	0.000
112	A	414	ARG	1	0.795	0.895	29.469	0.004	0.004	0.000	0.000	0.000	0.000
113	A	415	LEU	0	0.003	-0.012	33.054	0.001	0.001	0.000	0.000	0.000	0.000
114	A	416	LEU	0	-0.012	0.023	34.929	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	417	PRO	0	0.031	0.010	36.556	0.000	0.000	0.000	0.000	0.000	0.000
116	A	418	VAL	0	-0.005	-0.003	38.527	0.000	0.000	0.000	0.000	0.000	0.000
117	A	419	LEU	0	0.014	-0.003	36.241	0.000	0.000	0.000	0.000	0.000	0.000
118	A	420	CYS	0	-0.091	-0.036	40.317	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	421	GLN	0	-0.041	-0.012	42.351	0.000	0.000	0.000	0.000	0.000	0.000
120	A	422	ALA	0	-0.029	-0.015	43.369	0.001	0.001	0.000	0.000	0.000	0.000
121	A	423	HIS	0	-0.036	-0.033	41.739	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	424	GLY	0	0.029	0.030	44.948	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	425	LEU	0	-0.035	-0.007	39.273	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	426	THR	0	0.040	0.014	40.786	0.001	0.001	0.000	0.000	0.000	0.000
125	A	427	PRO	0	0.075	0.018	37.675	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	428	GLN	0	0.034	0.012	36.361	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	429	GLN	0	0.031	0.012	36.342	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	430	VAL	0	0.022	0.008	34.713	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	431	VAL	0	0.032	0.020	31.316	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	432	ALA	0	-0.002	0.017	31.585	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	433	ILE	0	-0.033	-0.012	32.296	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	434	ALA	0	-0.024	-0.017	29.012	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	435	SER	0	-0.036	-0.021	27.465	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	436	ASN	0	-0.009	-0.009	27.192	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	437	GLY	0	0.079	0.036	24.113	0.002	0.002	0.000	0.000	0.000	0.000
136	A	438	GLY	0	-0.007	-0.003	24.680	0.005	0.005	0.000	0.000	0.000	0.000
137	A	439	GLY	0	0.022	0.023	26.014	0.008	0.008	0.000	0.000	0.000	0.000
138	A	440	LYS	1	0.806	0.889	24.687	0.020	0.020	0.000	0.000	0.000	0.000
139	A	441	GLN	0	0.023	-0.004	24.757	0.007	0.007	0.000	0.000	0.000	0.000
140	A	442	ALA	0	-0.003	0.025	28.851	0.004	0.004	0.000	0.000	0.000	0.000
141	A	443	LEU	0	0.055	0.028	29.918	0.003	0.003	0.000	0.000	0.000	0.000
142	A	444	GLU	-1	-0.729	-0.846	30.154	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	445	THR	0	-0.082	-0.048	32.273	0.003	0.003	0.000	0.000	0.000	0.000
144	A	446	VAL	0	0.027	0.009	34.714	0.001	0.001	0.000	0.000	0.000	0.000
145	A	447	GLN	0	0.004	-0.003	36.384	0.001	0.001	0.000	0.000	0.000	0.000
146	A	448	ARG	1	0.839	0.903	34.681	0.019	0.019	0.000	0.000	0.000	0.000
147	A	449	LEU	0	-0.024	-0.021	37.765	0.001	0.001	0.000	0.000	0.000	0.000
148	A	450	LEU	0	0.016	0.031	40.456	0.000	0.000	0.000	0.000	0.000	0.000
149	A	451	PRO	0	0.031	0.017	42.119	0.000	0.000	0.000	0.000	0.000	0.000
150	A	452	VAL	0	0.007	0.005	42.878	0.000	0.000	0.000	0.000	0.000	0.000
151	A	453	LEU	0	0.004	-0.006	41.289	0.000	0.000	0.000	0.000	0.000	0.000
152	A	454	CYS	0	-0.068	-0.038	45.504	0.000	0.000	0.000	0.000	0.000	0.000
153	A	455	GLN	0	-0.057	-0.023	47.995	0.000	0.000	0.000	0.000	0.000	0.000
154	A	456	ALA	0	-0.024	-0.006	48.023	0.000	0.000	0.000	0.000	0.000	0.000
155	A	457	HIS	0	-0.045	-0.043	45.855	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	458	GLY	0	0.023	0.029	49.876	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	459	LEU	0	-0.044	-0.006	44.905	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	460	THR	0	0.057	0.010	47.855	0.001	0.001	0.000	0.000	0.000	0.000
159	A	461	PRO	0	0.082	0.017	44.205	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	462	GLN	0	0.034	0.008	42.872	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	463	GLN	0	0.046	0.046	42.892	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	464	VAL	0	0.005	0.008	39.768	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	465	VAL	0	0.010	-0.004	38.238	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	466	ALA	0	-0.004	0.015	37.966	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	467	ILE	0	-0.031	-0.011	37.609	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	468	ALA	0	-0.027	-0.019	35.122	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	469	SER	0	-0.032	-0.020	33.567	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	470	ASN	0	-0.013	-0.005	32.760	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	471	GLY	0	0.053	0.018	29.112	0.000	0.000	0.000	0.000	0.000	0.000
170	A	472	GLY	0	-0.018	0.002	29.096	0.002	0.002	0.000	0.000	0.000	0.000
171	A	473	GLY	0	0.047	0.030	30.310	0.005	0.005	0.000	0.000	0.000	0.000
172	A	474	LYS	1	0.835	0.901	29.696	0.034	0.034	0.000	0.000	0.000	0.000
173	A	475	GLN	0	0.065	0.019	27.949	0.005	0.005	0.000	0.000	0.000	0.000
174	A	476	ALA	0	0.010	0.023	33.353	0.003	0.003	0.000	0.000	0.000	0.000
175	A	477	LEU	0	0.031	0.021	35.817	0.003	0.003	0.000	0.000	0.000	0.000
176	A	478	GLU	-1	-0.786	-0.868	33.722	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	479	THR	0	-0.050	-0.034	36.559	0.002	0.002	0.000	0.000	0.000	0.000
178	A	480	VAL	0	0.034	0.017	39.116	0.001	0.001	0.000	0.000	0.000	0.000
179	A	481	GLN	0	-0.004	-0.009	39.778	0.003	0.003	0.000	0.000	0.000	0.000
180	A	482	ARG	1	0.755	0.868	37.683	0.031	0.031	0.000	0.000	0.000	0.000
181	A	483	LEU	0	0.000	-0.007	41.518	0.001	0.001	0.000	0.000	0.000	0.000
182	A	484	LEU	0	0.022	0.040	44.720	0.000	0.000	0.000	0.000	0.000	0.000
183	A	485	PRO	0	0.030	-0.001	46.995	0.000	0.000	0.000	0.000	0.000	0.000
184	A	486	VAL	0	-0.006	0.007	46.899	0.001	0.001	0.000	0.000	0.000	0.000
185	A	487	LEU	0	0.019	-0.007	45.521	0.000	0.000	0.000	0.000	0.000	0.000
186	A	488	CYS	0	-0.073	-0.028	49.522	0.000	0.000	0.000	0.000	0.000	0.000
187	A	489	GLN	0	-0.038	-0.024	52.447	0.001	0.001	0.000	0.000	0.000	0.000
188	A	490	ALA	0	-0.027	-0.006	51.955	0.001	0.001	0.000	0.000	0.000	0.000
189	A	491	HIS	0	-0.046	-0.026	49.674	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	492	GLY	0	0.024	0.029	53.278	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	493	LEU	0	-0.038	-0.017	48.872	0.000	0.000	0.000	0.000	0.000	0.000
192	A	494	THR	0	0.042	0.009	52.719	0.001	0.001	0.000	0.000	0.000	0.000
193	A	495	PRO	0	0.080	0.000	49.515	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	496	GLN	0	-0.012	0.003	48.352	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	497	GLN	0	0.074	0.050	48.300	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	498	VAL	0	0.009	0.008	44.772	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	499	VAL	0	0.008	-0.003	43.879	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	500	ALA	0	0.003	0.021	43.392	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	501	ILE	0	-0.005	0.003	42.028	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	502	ALA	0	-0.038	-0.029	40.050	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	503	SER	0	-0.057	-0.033	38.770	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	504	ASN	0	0.016	0.013	38.372	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	505	SER	0	0.016	0.004	32.412	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	506	GLY	0	0.020	0.013	33.710	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	507	GLY	0	0.049	0.027	34.571	0.002	0.002	0.000	0.000	0.000	0.000
206	A	508	LYS	1	0.810	0.887	33.812	0.046	0.046	0.000	0.000	0.000	0.000
207	A	509	GLN	0	0.025	-0.005	33.394	0.003	0.003	0.000	0.000	0.000	0.000
208	A	510	ALA	0	0.009	0.028	36.841	0.002	0.002	0.000	0.000	0.000	0.000
209	A	511	LEU	0	0.030	0.018	39.964	0.002	0.002	0.000	0.000	0.000	0.000
210	A	512	GLU	-1	-0.718	-0.830	37.215	-0.037	-0.037	0.000	0.000	0.000	0.000
211	A	513	THR	0	-0.074	-0.042	39.664	0.000	0.000	0.000	0.000	0.000	0.000
212	A	514	VAL	0	0.035	0.009	42.122	0.001	0.001	0.000	0.000	0.000	0.000
213	A	515	GLN	0	-0.008	-0.005	43.689	0.000	0.000	0.000	0.000	0.000	0.000
214	A	516	ARG	1	0.849	0.909	40.932	0.041	0.041	0.000	0.000	0.000	0.000
215	A	517	LEU	0	-0.037	-0.014	44.305	0.001	0.001	0.000	0.000	0.000	0.000
216	A	518	LEU	0	0.008	0.016	47.716	0.001	0.001	0.000	0.000	0.000	0.000
217	A	519	PRO	0	0.037	0.019	49.922	0.001	0.001	0.000	0.000	0.000	0.000
218	A	520	VAL	0	0.004	0.001	49.934	0.001	0.001	0.000	0.000	0.000	0.000
219	A	521	LEU	0	-0.005	-0.014	48.365	0.000	0.000	0.000	0.000	0.000	0.000
220	A	522	CYS	0	-0.066	-0.034	52.720	0.000	0.000	0.000	0.000	0.000	0.000
221	A	523	GLN	0	-0.044	-0.026	55.734	0.000	0.000	0.000	0.000	0.000	0.000
222	A	524	ALA	0	-0.027	0.005	54.806	0.001	0.001	0.000	0.000	0.000	0.000
223	A	525	HIS	0	0.002	-0.012	52.428	0.001	0.001	0.000	0.000	0.000	0.000
224	A	526	GLY	0	0.003	0.011	57.206	0.000	0.000	0.000	0.000	0.000	0.000
225	A	527	LEU	0	-0.032	0.001	53.051	0.000	0.000	0.000	0.000	0.000	0.000
226	A	528	THR	0	0.057	0.007	56.683	0.000	0.000	0.000	0.000	0.000	0.000
227	A	529	PRO	0	0.095	0.013	53.196	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	530	GLN	0	-0.044	-0.011	52.377	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	531	GLN	0	0.084	0.052	52.589	0.000	0.000	0.000	0.000	0.000	0.000
230	A	532	VAL	0	0.001	0.005	48.436	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	533	VAL	0	0.007	-0.011	48.211	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	534	ALA	0	0.000	0.021	47.769	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	535	ILE	0	0.015	0.013	45.786	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	536	ALA	0	-0.064	-0.035	44.052	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	537	SER	0	-0.042	-0.040	43.225	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	538	ASN	0	0.013	0.023	43.599	0.001	0.001	0.000	0.000	0.000	0.000
237	A	539	GLY	0	0.060	0.025	39.399	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	540	GLY	0	-0.042	-0.022	37.707	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	541	GLY	0	0.053	0.026	38.602	0.000	0.000	0.000	0.000	0.000	0.000
240	A	542	LYS	1	0.776	0.858	36.330	0.052	0.052	0.000	0.000	0.000	0.000
241	A	543	GLN	0	0.048	0.008	34.826	0.002	0.002	0.000	0.000	0.000	0.000
242	A	544	ALA	0	0.027	0.043	40.189	0.001	0.001	0.000	0.000	0.000	0.000
243	A	545	LEU	0	0.036	0.023	43.560	0.002	0.002	0.000	0.000	0.000	0.000
244	A	546	GLU	-1	-0.787	-0.863	39.579	-0.047	-0.047	0.000	0.000	0.000	0.000
245	A	547	THR	0	-0.074	-0.058	41.858	0.001	0.001	0.000	0.000	0.000	0.000
246	A	548	VAL	0	0.054	0.022	44.492	0.001	0.001	0.000	0.000	0.000	0.000
247	A	549	GLN	0	-0.032	-0.020	45.829	0.000	0.000	0.000	0.000	0.000	0.000
248	A	550	ARG	1	0.823	0.899	42.608	0.048	0.048	0.000	0.000	0.000	0.000
249	A	551	LEU	0	-0.020	-0.010	47.129	0.000	0.000	0.000	0.000	0.000	0.000
250	A	552	LEU	0	-0.009	0.019	49.939	0.001	0.001	0.000	0.000	0.000	0.000
251	A	553	PRO	0	0.024	0.007	51.753	0.001	0.001	0.000	0.000	0.000	0.000
252	A	554	VAL	0	0.013	0.010	51.109	0.001	0.001	0.000	0.000	0.000	0.000
253	A	555	LEU	0	0.015	0.003	51.336	0.001	0.001	0.000	0.000	0.000	0.000
254	A	556	CYS	0	-0.077	-0.039	55.183	0.001	0.001	0.000	0.000	0.000	0.000
255	A	557	GLN	0	-0.025	-0.014	57.752	0.000	0.000	0.000	0.000	0.000	0.000
256	A	558	ALA	0	-0.006	0.000	56.604	0.001	0.001	0.000	0.000	0.000	0.000
257	A	559	HIS	0	-0.087	-0.060	54.780	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	560	GLY	0	0.045	0.036	58.800	0.000	0.000	0.000	0.000	0.000	0.000
259	A	561	LEU	0	-0.012	0.005	55.317	0.000	0.000	0.000	0.000	0.000	0.000
260	A	562	THR	0	0.050	0.014	59.243	0.001	0.001	0.000	0.000	0.000	0.000
261	A	563	PRO	0	0.052	0.006	56.355	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	564	GLN	0	0.010	-0.005	55.922	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	565	GLN	0	0.073	0.059	56.687	0.000	0.000	0.000	0.000	0.000	0.000
264	A	566	VAL	0	0.026	0.012	51.635	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	567	VAL	0	-0.022	-0.018	51.981	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	568	ALA	0	-0.015	0.008	52.020	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	569	ILE	0	-0.007	0.006	49.696	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	570	ALA	0	-0.031	-0.023	47.988	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	571	SER	0	-0.085	-0.054	47.339	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	572	HIS	0	0.064	0.037	47.603	0.000	0.000	0.000	0.000	0.000	0.000
271	A	573	ASP	-1	-0.834	-0.908	42.516	-0.047	-0.047	0.000	0.000	0.000	0.000
272	A	574	GLY	0	-0.036	-0.018	41.975	0.000	0.000	0.000	0.000	0.000	0.000
273	A	575	GLY	0	0.052	0.023	42.942	0.000	0.000	0.000	0.000	0.000	0.000
274	A	576	LYS	1	0.807	0.890	38.627	0.059	0.059	0.000	0.000	0.000	0.000
275	A	577	GLN	0	0.008	-0.004	38.635	0.002	0.002	0.000	0.000	0.000	0.000
276	A	578	ALA	0	0.004	0.029	43.624	0.000	0.000	0.000	0.000	0.000	0.000
277	A	579	LEU	0	0.051	0.031	47.232	0.001	0.001	0.000	0.000	0.000	0.000
278	A	580	GLU	-1	-0.777	-0.873	42.379	-0.053	-0.053	0.000	0.000	0.000	0.000
279	A	581	THR	0	-0.071	-0.051	45.818	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	582	VAL	0	0.034	0.017	47.889	0.001	0.001	0.000	0.000	0.000	0.000
281	A	583	GLN	0	0.005	0.000	47.709	0.002	0.002	0.000	0.000	0.000	0.000
282	A	584	ARG	1	0.797	0.891	45.598	0.049	0.049	0.000	0.000	0.000	0.000
283	A	585	LEU	0	-0.023	-0.019	49.410	0.000	0.000	0.000	0.000	0.000	0.000
284	A	586	LEU	0	0.010	0.027	52.462	0.001	0.001	0.000	0.000	0.000	0.000
285	A	587	PRO	0	0.030	0.017	54.151	0.001	0.001	0.000	0.000	0.000	0.000
286	A	588	VAL	0	0.012	0.006	53.545	0.001	0.001	0.000	0.000	0.000	0.000
287	A	589	LEU	0	0.012	-0.002	54.372	0.001	0.001	0.000	0.000	0.000	0.000
288	A	590	CYS	0	-0.049	-0.023	57.847	0.001	0.001	0.000	0.000	0.000	0.000
289	A	591	GLN	0	-0.074	-0.046	59.128	0.000	0.000	0.000	0.000	0.000	0.000
290	A	592	ALA	0	-0.044	-0.016	58.925	0.001	0.001	0.000	0.000	0.000	0.000
291	A	593	HIS	0	-0.059	-0.031	56.346	0.000	0.000	0.000	0.000	0.000	0.000
292	A	594	GLY	0	0.020	0.017	60.912	0.000	0.000	0.000	0.000	0.000	0.000
293	A	595	LEU	0	-0.013	-0.005	58.547	0.001	0.001	0.000	0.000	0.000	0.000
294	A	596	THR	0	0.005	-0.016	62.361	0.000	0.000	0.000	0.000	0.000	0.000
295	A	597	PRO	0	0.056	0.009	59.558	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	598	GLU	-1	-0.829	-0.903	59.255	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	599	GLN	0	0.025	0.020	60.467	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	600	VAL	0	0.002	-0.002	55.174	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	601	VAL	0	-0.023	-0.025	55.750	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	602	ALA	0	-0.013	0.012	56.030	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	603	ILE	0	0.020	0.014	53.623	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	604	ALA	0	-0.052	-0.026	52.005	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	605	SER	0	-0.056	-0.040	51.684	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	606	ASN	0	-0.005	-0.005	52.604	0.001	0.001	0.000	0.000	0.000	0.000
305	A	607	GLY	0	0.064	0.029	48.797	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	608	GLY	0	-0.032	-0.015	46.217	0.000	0.000	0.000	0.000	0.000	0.000
307	A	609	GLY	0	0.047	0.025	47.183	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	610	LYS	1	0.835	0.897	42.030	0.055	0.055	0.000	0.000	0.000	0.000
309	A	611	GLN	0	0.024	0.002	43.415	0.001	0.001	0.000	0.000	0.000	0.000
310	A	612	ALA	0	0.029	0.048	47.734	0.001	0.001	0.000	0.000	0.000	0.000
311	A	613	LEU	0	0.032	0.019	50.278	0.001	0.001	0.000	0.000	0.000	0.000
312	A	614	GLU	-1	-0.765	-0.860	45.835	-0.051	-0.051	0.000	0.000	0.000	0.000
313	A	615	THR	0	-0.084	-0.065	49.546	0.000	0.000	0.000	0.000	0.000	0.000
314	A	616	VAL	0	0.059	0.034	51.922	0.001	0.001	0.000	0.000	0.000	0.000
315	A	617	GLN	0	-0.006	-0.009	50.910	0.000	0.000	0.000	0.000	0.000	0.000
316	A	618	ARG	1	0.848	0.918	49.983	0.042	0.042	0.000	0.000	0.000	0.000
317	A	619	LEU	0	-0.013	-0.010	53.642	0.000	0.000	0.000	0.000	0.000	0.000
318	A	620	LEU	0	0.008	0.032	56.633	0.001	0.001	0.000	0.000	0.000	0.000
319	A	621	PRO	0	0.031	0.008	57.832	0.001	0.001	0.000	0.000	0.000	0.000
320	A	622	VAL	0	0.006	0.008	57.648	0.001	0.001	0.000	0.000	0.000	0.000
321	A	623	LEU	0	0.023	0.001	59.356	0.001	0.001	0.000	0.000	0.000	0.000
322	A	624	CYS	0	-0.063	-0.025	62.476	0.001	0.001	0.000	0.000	0.000	0.000
323	A	625	GLN	0	-0.046	-0.022	63.207	0.000	0.000	0.000	0.000	0.000	0.000
324	A	626	ALA	0	-0.037	-0.026	63.566	0.001	0.001	0.000	0.000	0.000	0.000
325	A	627	HIS	0	-0.044	-0.033	61.527	0.000	0.000	0.000	0.000	0.000	0.000
326	A	628	GLY	0	0.022	0.025	66.593	0.001	0.001	0.000	0.000	0.000	0.000
327	A	629	LEU	0	-0.026	-0.006	63.419	0.000	0.000	0.000	0.000	0.000	0.000
328	A	630	THR	0	0.016	-0.005	66.934	0.000	0.000	0.000	0.000	0.000	0.000
329	A	631	PRO	0	0.050	0.000	63.407	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	632	GLU	-1	-0.863	-0.912	63.109	-0.023	-0.023	0.000	0.000	0.000	0.000
331	A	633	GLN	0	0.030	0.013	64.536	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	634	VAL	0	-0.005	0.001	59.268	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	635	VAL	0	0.007	-0.006	59.968	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	636	ALA	0	-0.005	0.011	60.490	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	637	ILE	0	-0.007	0.001	58.516	0.000	0.000	0.000	0.000	0.000	0.000
336	A	638	ALA	0	-0.033	-0.026	56.241	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	639	SER	0	-0.077	-0.043	55.909	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	640	HIS	0	0.033	0.024	56.473	0.001	0.001	0.000	0.000	0.000	0.000
339	A	641	ASP	-1	-0.827	-0.905	51.920	-0.036	-0.036	0.000	0.000	0.000	0.000
340	A	642	GLY	0	0.016	0.014	51.809	0.001	0.001	0.000	0.000	0.000	0.000
341	A	643	GLY	0	0.023	0.011	52.830	0.000	0.000	0.000	0.000	0.000	0.000
342	A	644	LYS	1	0.801	0.905	46.732	0.046	0.046	0.000	0.000	0.000	0.000
343	A	645	GLN	0	0.015	-0.005	49.222	0.000	0.000	0.000	0.000	0.000	0.000
344	A	646	ALA	0	0.036	0.051	52.784	0.001	0.001	0.000	0.000	0.000	0.000
345	A	647	LEU	0	0.047	0.023	55.294	0.001	0.001	0.000	0.000	0.000	0.000
346	A	648	GLU	-1	-0.812	-0.902	50.468	-0.043	-0.043	0.000	0.000	0.000	0.000
347	A	649	THR	0	-0.098	-0.067	54.669	0.001	0.001	0.000	0.000	0.000	0.000
348	A	650	VAL	0	0.058	0.026	56.904	0.001	0.001	0.000	0.000	0.000	0.000
349	A	651	GLN	0	-0.008	-0.008	55.096	0.000	0.000	0.000	0.000	0.000	0.000
350	A	652	ARG	1	0.897	0.952	55.607	0.033	0.033	0.000	0.000	0.000	0.000
351	A	653	LEU	0	-0.001	-0.005	59.024	0.001	0.001	0.000	0.000	0.000	0.000
352	A	654	LEU	0	0.051	0.035	62.151	0.001	0.001	0.000	0.000	0.000	0.000
353	A	655	PRO	0	-0.035	-0.017	62.273	0.001	0.001	0.000	0.000	0.000	0.000
354	A	656	VAL	0	-0.011	-0.004	63.448	0.000	0.000	0.000	0.000	0.000	0.000
355	A	657	LEU	0	0.027	0.014	64.686	0.001	0.001	0.000	0.000	0.000	0.000
356	A	658	CYS	0	-0.091	-0.045	67.862	0.001	0.001	0.000	0.000	0.000	0.000
357	A	659	GLN	0	-0.073	-0.026	69.285	0.000	0.000	0.000	0.000	0.000	0.000
358	A	660	ALA	0	0.008	0.000	69.508	0.001	0.001	0.000	0.000	0.000	0.000
359	A	661	HIS	0	-0.021	-0.023	67.835	0.000	0.000	0.000	0.000	0.000	0.000
360	A	662	GLY	0	0.002	0.010	72.689	0.000	0.000	0.000	0.000	0.000	0.000
361	A	663	LEU	0	-0.024	0.007	69.523	0.000	0.000	0.000	0.000	0.000	0.000
362	A	664	THR	0	0.059	0.003	71.569	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	665	PRO	0	0.083	0.013	67.930	0.000	0.000	0.000	0.000	0.000	0.000
364	A	666	GLN	0	0.008	0.015	68.162	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	667	GLN	0	0.044	0.041	69.803	0.000	0.000	0.000	0.000	0.000	0.000
366	A	668	VAL	0	0.006	0.009	64.375	0.000	0.000	0.000	0.000	0.000	0.000
367	A	669	VAL	0	0.019	0.006	64.942	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	670	ALA	0	-0.019	0.002	65.553	0.000	0.000	0.000	0.000	0.000	0.000
369	A	671	ILE	0	-0.043	-0.017	64.057	0.000	0.000	0.000	0.000	0.000	0.000
370	A	672	ALA	0	-0.002	-0.006	61.233	0.000	0.000	0.000	0.000	0.000	0.000
371	A	673	SER	0	-0.056	-0.028	61.247	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	674	ASN	0	-0.077	-0.044	61.712	0.001	0.001	0.000	0.000	0.000	0.000
373	A	675	GLY	0	0.012	0.020	58.204	-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:303:GLY)