FMO DATABASE

FMODB ID: R5768

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4784168.500446
FMO2-HF: Nuclear repulsion	4649312.190747
FMO2-HF: Total energy	-134856.309699
FMO2-MP2: Total energy	-135250.85137

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.
-6.531	-3.471	2.924	-2.424	-3.562	0.004

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 : 0.048 / q_NPA : 0.019

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	0.031	0.006	3.340	-3.311	-1.132	0.107	-1.076	-1.211	0.006
4	A	306	ALA	0	-0.010	0.000	2.155	-3.361	-2.844	2.798	-1.304	-2.012	-0.001
5	A	307	LEU	0	0.063	0.029	3.436	0.319	0.635	0.020	-0.039	-0.297	-0.001
6	A	308	GLU	-1	-0.818	-0.900	6.299	1.371	1.371	0.000	0.000	0.000	0.000
7	A	309	THR	0	-0.029	-0.028	6.517	0.071	0.071	0.000	0.000	0.000	0.000
8	A	310	VAL	0	0.055	0.037	7.805	0.041	0.041	0.000	0.000	0.000	0.000
9	A	311	GLN	0	-0.026	-0.005	9.835	0.103	0.103	0.000	0.000	0.000	0.000
10	A	312	ARG	1	0.886	0.937	9.058	-0.319	-0.319	0.000	0.000	0.000	0.000
11	A	313	LEU	0	-0.016	-0.026	11.414	0.026	0.026	0.000	0.000	0.000	0.000
12	A	314	LEU	0	0.012	0.031	13.409	0.001	0.001	0.000	0.000	0.000	0.000
13	A	315	PRO	0	0.021	0.000	14.930	0.013	0.013	0.000	0.000	0.000	0.000
14	A	316	VAL	0	0.033	0.015	16.787	0.006	0.006	0.000	0.000	0.000	0.000
15	A	317	LEU	0	0.016	0.012	14.321	0.007	0.007	0.000	0.000	0.000	0.000
16	A	318	CYS	0	-0.094	-0.052	18.369	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	319	GLN	0	-0.023	-0.014	20.442	0.012	0.012	0.000	0.000	0.000	0.000
18	A	320	ALA	0	-0.047	-0.017	21.897	0.005	0.005	0.000	0.000	0.000	0.000
19	A	321	HIS	0	-0.025	-0.028	20.459	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	322	GLY	0	0.023	0.032	23.019	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	323	LEU	0	-0.022	0.003	17.039	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	324	THR	0	0.054	0.016	19.979	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	325	PRO	0	0.036	-0.008	16.560	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	326	GLN	0	0.017	0.004	15.317	-0.043	-0.043	0.000	0.000	0.000	0.000
25	A	327	GLN	0	0.056	0.043	15.747	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	328	VAL	0	0.017	0.006	12.307	-0.029	-0.029	0.000	0.000	0.000	0.000
27	A	329	VAL	0	-0.006	-0.015	10.919	-0.073	-0.073	0.000	0.000	0.000	0.000
28	A	330	ALA	0	-0.002	0.021	11.012	-0.109	-0.109	0.000	0.000	0.000	0.000
29	A	331	ILE	0	-0.028	-0.009	10.848	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	332	ALA	0	-0.048	-0.033	7.229	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	333	SER	0	-0.099	-0.057	6.674	-0.457	-0.457	0.000	0.000	0.000	0.000
32	A	334	HIS	0	0.024	0.025	7.786	0.147	0.147	0.000	0.000	0.000	0.000
33	A	335	ASP	-1	-0.912	-0.954	6.673	-0.947	-0.947	0.000	0.000	0.000	0.000
34	A	336	GLY	0	-0.100	-0.042	5.440	0.207	0.207	0.000	0.000	0.000	0.000
35	A	337	GLY	0	0.070	0.032	5.078	0.265	0.265	0.000	0.000	0.000	0.000
36	A	338	LYS	1	0.800	0.863	4.656	-0.621	-0.573	-0.001	-0.005	-0.042	0.000
37	A	339	GLN	0	0.041	0.011	6.114	-0.025	-0.025	0.000	0.000	0.000	0.000
38	A	340	ALA	0	0.006	0.030	8.741	0.025	0.025	0.000	0.000	0.000	0.000
39	A	341	LEU	0	0.053	0.029	9.345	0.051	0.051	0.000	0.000	0.000	0.000
40	A	342	GLU	-1	-0.834	-0.906	10.093	0.515	0.515	0.000	0.000	0.000	0.000
41	A	343	THR	0	-0.081	-0.054	12.508	0.022	0.022	0.000	0.000	0.000	0.000
42	A	344	VAL	0	0.045	0.021	14.102	0.008	0.008	0.000	0.000	0.000	0.000
43	A	345	GLN	0	-0.010	-0.001	15.151	0.002	0.002	0.000	0.000	0.000	0.000
44	A	346	ARG	1	0.845	0.911	16.043	-0.056	-0.056	0.000	0.000	0.000	0.000
45	A	347	LEU	0	-0.034	-0.020	18.500	0.004	0.004	0.000	0.000	0.000	0.000
46	A	348	LEU	0	-0.008	0.020	19.557	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	349	PRO	0	0.036	0.012	21.196	0.000	0.000	0.000	0.000	0.000	0.000
48	A	350	VAL	0	0.024	0.013	23.819	0.000	0.000	0.000	0.000	0.000	0.000
49	A	351	LEU	0	0.006	0.002	21.692	0.000	0.000	0.000	0.000	0.000	0.000
50	A	352	CYS	0	-0.082	-0.031	25.399	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	353	GLN	0	-0.051	-0.027	27.155	0.003	0.003	0.000	0.000	0.000	0.000
52	A	354	ALA	0	-0.039	-0.018	28.775	0.002	0.002	0.000	0.000	0.000	0.000
53	A	355	HIS	0	-0.015	-0.025	27.277	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	356	GLY	0	0.013	0.025	30.461	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	357	LEU	0	-0.045	-0.011	24.697	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	358	THR	0	0.070	0.022	26.609	0.000	0.000	0.000	0.000	0.000	0.000
57	A	359	PRO	0	0.087	0.023	22.424	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	360	GLU	-1	-0.855	-0.930	21.563	-0.128	-0.128	0.000	0.000	0.000	0.000
59	A	361	GLN	0	0.012	0.015	22.375	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	362	VAL	0	0.023	0.009	18.820	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	363	VAL	0	0.016	0.003	17.354	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	364	ALA	0	-0.006	0.018	17.613	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	365	ILE	0	-0.043	-0.026	18.652	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	366	ALA	0	-0.037	-0.025	14.295	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	367	SER	0	-0.065	-0.046	13.721	-0.056	-0.056	0.000	0.000	0.000	0.000
66	A	368	HIS	0	0.010	0.018	14.765	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	369	ASP	-1	-0.826	-0.911	11.436	-0.424	-0.424	0.000	0.000	0.000	0.000
68	A	370	GLY	0	-0.048	-0.028	12.009	0.059	0.059	0.000	0.000	0.000	0.000
69	A	371	GLY	0	0.054	0.032	12.847	0.048	0.048	0.000	0.000	0.000	0.000
70	A	372	LYS	1	0.810	0.875	12.273	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	373	GLN	0	0.042	0.010	14.008	0.035	0.035	0.000	0.000	0.000	0.000
72	A	374	ALA	0	0.015	0.025	16.637	0.017	0.017	0.000	0.000	0.000	0.000
73	A	375	LEU	0	0.039	0.027	15.834	0.013	0.013	0.000	0.000	0.000	0.000
74	A	376	GLU	-1	-0.784	-0.871	17.063	0.067	0.067	0.000	0.000	0.000	0.000
75	A	377	THR	0	-0.036	-0.034	20.060	0.010	0.010	0.000	0.000	0.000	0.000
76	A	378	VAL	0	0.045	0.028	22.084	0.003	0.003	0.000	0.000	0.000	0.000
77	A	379	GLN	0	-0.023	-0.002	22.990	0.005	0.005	0.000	0.000	0.000	0.000
78	A	380	ALA	0	-0.047	-0.024	24.460	0.003	0.003	0.000	0.000	0.000	0.000
79	A	381	LEU	0	-0.005	-0.010	26.342	0.002	0.002	0.000	0.000	0.000	0.000
80	A	382	LEU	0	0.004	0.016	27.376	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	383	PRO	0	0.016	0.003	29.053	0.000	0.000	0.000	0.000	0.000	0.000
82	A	384	VAL	0	0.012	-0.006	31.313	0.000	0.000	0.000	0.000	0.000	0.000
83	A	385	LEU	0	0.026	0.015	29.361	0.000	0.000	0.000	0.000	0.000	0.000
84	A	386	CYS	0	-0.066	-0.044	32.898	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	387	GLN	0	-0.086	-0.029	34.829	0.000	0.000	0.000	0.000	0.000	0.000
86	A	388	ALA	0	-0.003	0.004	36.666	0.000	0.000	0.000	0.000	0.000	0.000
87	A	389	HIS	0	-0.053	-0.042	35.649	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	390	GLY	0	0.018	0.020	38.310	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	391	LEU	0	-0.047	-0.007	32.574	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	392	THR	0	0.081	0.048	34.268	0.001	0.001	0.000	0.000	0.000	0.000
91	A	393	PRO	0	0.096	0.017	30.113	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	394	GLU	-1	-0.971	-0.981	29.454	-0.059	-0.059	0.000	0.000	0.000	0.000
93	A	395	GLN	0	0.085	0.037	29.637	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	396	VAL	0	-0.010	-0.007	26.892	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	397	VAL	0	-0.012	-0.009	24.405	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	398	ALA	0	-0.004	0.017	24.965	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	399	ILE	0	-0.030	-0.014	26.218	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	400	ALA	0	-0.022	-0.011	22.038	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	401	SER	0	-0.077	-0.052	20.930	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	402	ASN	0	-0.016	-0.012	21.463	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	403	GLY	0	0.081	0.057	18.131	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	404	GLY	0	-0.055	-0.034	18.174	0.017	0.017	0.000	0.000	0.000	0.000
103	A	405	GLY	0	0.063	0.034	19.312	0.014	0.014	0.000	0.000	0.000	0.000
104	A	406	LYS	1	0.850	0.905	19.298	0.019	0.019	0.000	0.000	0.000	0.000
105	A	407	GLN	0	0.038	0.013	18.980	0.009	0.009	0.000	0.000	0.000	0.000
106	A	408	ALA	0	-0.011	0.015	23.486	0.008	0.008	0.000	0.000	0.000	0.000
107	A	409	LEU	0	0.032	0.017	23.218	0.006	0.006	0.000	0.000	0.000	0.000
108	A	410	GLU	-1	-0.776	-0.876	24.269	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	411	THR	0	-0.106	-0.072	27.240	0.005	0.005	0.000	0.000	0.000	0.000
110	A	412	VAL	0	0.034	0.020	29.302	0.003	0.003	0.000	0.000	0.000	0.000
111	A	413	GLN	0	0.002	0.004	30.208	0.002	0.002	0.000	0.000	0.000	0.000
112	A	414	ARG	1	0.797	0.884	29.685	0.022	0.022	0.000	0.000	0.000	0.000
113	A	415	LEU	0	-0.006	-0.024	33.187	0.002	0.002	0.000	0.000	0.000	0.000
114	A	416	LEU	0	0.007	0.047	34.877	0.000	0.000	0.000	0.000	0.000	0.000
115	A	417	PRO	0	0.037	0.010	36.581	0.000	0.000	0.000	0.000	0.000	0.000
116	A	418	VAL	0	0.000	-0.008	38.546	0.001	0.001	0.000	0.000	0.000	0.000
117	A	419	LEU	0	-0.006	-0.012	36.164	0.000	0.000	0.000	0.000	0.000	0.000
118	A	420	CYS	0	-0.088	-0.047	40.183	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	421	GLN	0	-0.033	0.000	42.131	0.000	0.000	0.000	0.000	0.000	0.000
120	A	422	ALA	0	-0.054	-0.032	43.207	0.000	0.000	0.000	0.000	0.000	0.000
121	A	423	HIS	0	-0.014	-0.022	42.003	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	424	GLY	0	0.018	0.030	45.185	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	425	LEU	0	-0.031	-0.005	39.470	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	426	THR	0	0.033	0.022	40.822	0.002	0.002	0.000	0.000	0.000	0.000
125	A	427	PRO	0	0.103	0.039	37.757	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	428	GLN	0	0.038	0.013	36.540	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	429	GLN	0	0.032	0.012	36.729	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	430	VAL	0	0.011	-0.003	34.338	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	431	VAL	0	0.007	0.006	31.799	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	432	ALA	0	-0.007	0.010	31.959	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	433	ILE	0	-0.025	-0.014	32.579	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	434	ALA	0	-0.035	-0.020	29.140	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	435	SER	0	-0.033	-0.021	27.899	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	436	ASN	0	-0.008	0.001	27.260	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	437	GLY	0	0.064	0.027	24.256	0.000	0.000	0.000	0.000	0.000	0.000
136	A	438	GLY	0	-0.034	-0.016	24.866	0.005	0.005	0.000	0.000	0.000	0.000
137	A	439	GLY	0	0.069	0.044	26.200	0.008	0.008	0.000	0.000	0.000	0.000
138	A	440	LYS	1	0.935	0.973	25.338	0.042	0.042	0.000	0.000	0.000	0.000
139	A	441	GLN	0	-0.007	-0.019	25.087	0.007	0.007	0.000	0.000	0.000	0.000
140	A	442	ALA	0	-0.013	0.018	29.013	0.005	0.005	0.000	0.000	0.000	0.000
141	A	443	LEU	0	0.046	0.027	30.383	0.004	0.004	0.000	0.000	0.000	0.000
142	A	444	GLU	-1	-0.785	-0.895	30.380	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	445	THR	0	-0.069	-0.035	32.670	0.003	0.003	0.000	0.000	0.000	0.000
144	A	446	VAL	0	0.034	0.023	35.126	0.002	0.002	0.000	0.000	0.000	0.000
145	A	447	GLN	0	0.022	0.009	36.650	0.002	0.002	0.000	0.000	0.000	0.000
146	A	448	ARG	1	0.840	0.901	35.422	0.034	0.034	0.000	0.000	0.000	0.000
147	A	449	LEU	0	-0.034	-0.040	38.272	0.001	0.001	0.000	0.000	0.000	0.000
148	A	450	LEU	0	-0.004	0.027	40.621	0.000	0.000	0.000	0.000	0.000	0.000
149	A	451	PRO	0	0.025	0.004	42.312	0.000	0.000	0.000	0.000	0.000	0.000
150	A	452	VAL	0	-0.007	-0.005	43.185	0.001	0.001	0.000	0.000	0.000	0.000
151	A	453	LEU	0	0.004	-0.011	41.762	0.000	0.000	0.000	0.000	0.000	0.000
152	A	454	CYS	0	-0.076	-0.044	45.965	0.000	0.000	0.000	0.000	0.000	0.000
153	A	455	GLN	0	-0.064	-0.018	48.340	0.001	0.001	0.000	0.000	0.000	0.000
154	A	456	ALA	0	-0.026	-0.002	48.547	0.000	0.000	0.000	0.000	0.000	0.000
155	A	457	HIS	0	-0.012	-0.031	46.541	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	458	GLY	0	0.014	0.028	50.643	0.000	0.000	0.000	0.000	0.000	0.000
157	A	459	LEU	0	-0.040	-0.007	45.072	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	460	THR	0	0.070	0.026	48.034	0.001	0.001	0.000	0.000	0.000	0.000
159	A	461	PRO	0	0.084	0.026	44.281	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	462	GLN	0	0.039	0.014	43.142	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	463	GLN	0	0.046	0.046	43.345	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	464	VAL	0	0.027	0.008	40.150	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	465	VAL	0	-0.009	-0.013	38.562	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	466	ALA	0	-0.002	0.010	38.325	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	467	ILE	0	-0.047	-0.016	38.203	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	468	ALA	0	-0.066	-0.047	35.253	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	469	SER	0	-0.019	-0.008	33.897	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	470	ASN	0	0.017	0.005	32.859	0.000	0.000	0.000	0.000	0.000	0.000
169	A	471	GLY	0	0.021	0.014	29.333	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	472	GLY	0	-0.017	-0.006	29.293	0.003	0.003	0.000	0.000	0.000	0.000
171	A	473	GLY	0	0.089	0.050	30.473	0.004	0.004	0.000	0.000	0.000	0.000
172	A	474	LYS	1	0.853	0.902	29.973	0.055	0.055	0.000	0.000	0.000	0.000
173	A	475	GLN	0	0.034	0.007	28.511	0.005	0.005	0.000	0.000	0.000	0.000
174	A	476	ALA	0	0.039	0.033	33.606	0.004	0.004	0.000	0.000	0.000	0.000
175	A	477	LEU	0	0.045	0.024	35.822	0.003	0.003	0.000	0.000	0.000	0.000
176	A	478	GLU	-1	-0.791	-0.873	34.252	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	479	THR	0	-0.072	-0.049	36.786	0.002	0.002	0.000	0.000	0.000	0.000
178	A	480	VAL	0	0.037	0.028	39.346	0.002	0.002	0.000	0.000	0.000	0.000
179	A	481	GLN	0	-0.008	-0.004	40.650	0.003	0.003	0.000	0.000	0.000	0.000
180	A	482	ARG	1	0.793	0.898	38.102	0.045	0.045	0.000	0.000	0.000	0.000
181	A	483	LEU	0	-0.009	-0.027	41.593	0.001	0.001	0.000	0.000	0.000	0.000
182	A	484	LEU	0	0.023	0.049	44.876	0.001	0.001	0.000	0.000	0.000	0.000
183	A	485	PRO	0	0.024	0.000	47.118	0.001	0.001	0.000	0.000	0.000	0.000
184	A	486	VAL	0	-0.002	0.003	47.493	0.001	0.001	0.000	0.000	0.000	0.000
185	A	487	LEU	0	0.031	0.003	45.382	0.001	0.001	0.000	0.000	0.000	0.000
186	A	488	CYS	0	-0.089	-0.033	49.553	0.000	0.000	0.000	0.000	0.000	0.000
187	A	489	GLN	0	-0.038	-0.020	52.644	0.001	0.001	0.000	0.000	0.000	0.000
188	A	490	ALA	0	-0.036	-0.008	52.080	0.001	0.001	0.000	0.000	0.000	0.000
189	A	491	HIS	0	-0.039	-0.035	49.560	0.000	0.000	0.000	0.000	0.000	0.000
190	A	492	GLY	0	0.032	0.042	53.288	0.000	0.000	0.000	0.000	0.000	0.000
191	A	493	LEU	0	-0.023	-0.013	49.037	0.000	0.000	0.000	0.000	0.000	0.000
192	A	494	THR	0	0.027	-0.005	52.828	0.001	0.001	0.000	0.000	0.000	0.000
193	A	495	PRO	0	0.094	0.012	49.712	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	496	GLN	0	-0.009	0.006	48.640	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	497	GLN	0	0.076	0.056	48.587	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	498	VAL	0	0.006	0.006	45.034	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	499	VAL	0	-0.007	-0.012	44.291	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	500	ALA	0	0.011	0.015	43.706	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	501	ILE	0	-0.022	-0.010	42.225	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	502	ALA	0	-0.048	-0.033	40.266	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	503	SER	0	-0.060	-0.021	39.001	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	504	ASN	0	0.023	0.007	38.030	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	505	SER	0	-0.006	-0.014	32.063	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	506	GLY	0	-0.045	-0.002	33.900	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	507	GLY	0	0.115	0.059	34.667	0.003	0.003	0.000	0.000	0.000	0.000
206	A	508	LYS	1	0.809	0.886	33.872	0.061	0.061	0.000	0.000	0.000	0.000
207	A	509	GLN	0	0.056	0.006	33.344	0.002	0.002	0.000	0.000	0.000	0.000
208	A	510	ALA	0	0.031	0.045	37.005	0.002	0.002	0.000	0.000	0.000	0.000
209	A	511	LEU	0	0.052	0.022	39.772	0.003	0.003	0.000	0.000	0.000	0.000
210	A	512	GLU	-1	-0.756	-0.857	37.351	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	513	THR	0	-0.080	-0.057	39.709	0.000	0.000	0.000	0.000	0.000	0.000
212	A	514	VAL	0	0.033	0.016	42.115	0.002	0.002	0.000	0.000	0.000	0.000
213	A	515	GLN	0	-0.010	-0.008	43.875	0.000	0.000	0.000	0.000	0.000	0.000
214	A	516	ARG	1	0.851	0.913	41.205	0.050	0.050	0.000	0.000	0.000	0.000
215	A	517	LEU	0	-0.038	-0.022	44.485	0.001	0.001	0.000	0.000	0.000	0.000
216	A	518	LEU	0	0.015	0.025	47.714	0.001	0.001	0.000	0.000	0.000	0.000
217	A	519	PRO	0	0.041	0.014	49.777	0.001	0.001	0.000	0.000	0.000	0.000
218	A	520	VAL	0	-0.008	-0.009	49.709	0.001	0.001	0.000	0.000	0.000	0.000
219	A	521	LEU	0	-0.006	-0.005	48.453	0.001	0.001	0.000	0.000	0.000	0.000
220	A	522	CYS	0	-0.058	-0.032	52.751	0.000	0.000	0.000	0.000	0.000	0.000
221	A	523	GLN	0	-0.043	-0.019	55.642	0.000	0.000	0.000	0.000	0.000	0.000
222	A	524	ALA	0	-0.036	0.002	54.913	0.001	0.001	0.000	0.000	0.000	0.000
223	A	525	HIS	0	-0.011	-0.025	52.662	0.001	0.001	0.000	0.000	0.000	0.000
224	A	526	GLY	0	0.009	0.017	57.176	0.000	0.000	0.000	0.000	0.000	0.000
225	A	527	LEU	0	-0.038	0.003	52.821	0.000	0.000	0.000	0.000	0.000	0.000
226	A	528	THR	0	0.056	0.006	56.609	0.000	0.000	0.000	0.000	0.000	0.000
227	A	529	PRO	0	0.107	0.021	53.147	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	530	GLN	0	-0.038	-0.004	52.425	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	531	GLN	0	0.098	0.062	52.812	0.000	0.000	0.000	0.000	0.000	0.000
230	A	532	VAL	0	0.010	0.015	48.609	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	533	VAL	0	-0.015	-0.029	48.314	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	534	ALA	0	-0.004	0.018	47.876	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	535	ILE	0	-0.005	0.004	45.978	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	536	ALA	0	-0.047	-0.032	44.081	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	537	SER	0	-0.057	-0.048	43.131	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	538	ASN	0	0.027	0.025	43.194	0.002	0.002	0.000	0.000	0.000	0.000
237	A	539	GLY	0	0.079	0.032	38.988	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	540	GLY	0	-0.059	-0.035	37.666	0.000	0.000	0.000	0.000	0.000	0.000
239	A	541	GLY	0	0.061	0.044	38.596	0.001	0.001	0.000	0.000	0.000	0.000
240	A	542	LYS	1	0.804	0.878	36.233	0.063	0.063	0.000	0.000	0.000	0.000
241	A	543	GLN	0	0.028	0.002	34.826	0.003	0.003	0.000	0.000	0.000	0.000
242	A	544	ALA	0	0.041	0.029	39.985	0.001	0.001	0.000	0.000	0.000	0.000
243	A	545	LEU	0	0.050	0.025	43.269	0.002	0.002	0.000	0.000	0.000	0.000
244	A	546	GLU	-1	-0.819	-0.887	39.470	-0.058	-0.058	0.000	0.000	0.000	0.000
245	A	547	THR	0	-0.081	-0.052	42.138	0.001	0.001	0.000	0.000	0.000	0.000
246	A	548	VAL	0	0.074	0.033	44.793	0.002	0.002	0.000	0.000	0.000	0.000
247	A	549	GLN	0	-0.021	-0.005	46.241	0.000	0.000	0.000	0.000	0.000	0.000
248	A	550	ARG	1	0.843	0.914	42.727	0.054	0.054	0.000	0.000	0.000	0.000
249	A	551	LEU	0	-0.022	-0.016	47.007	0.000	0.000	0.000	0.000	0.000	0.000
250	A	552	LEU	0	-0.008	0.021	49.835	0.001	0.001	0.000	0.000	0.000	0.000
251	A	553	PRO	0	0.016	0.008	51.615	0.001	0.001	0.000	0.000	0.000	0.000
252	A	554	VAL	0	0.030	0.010	51.234	0.001	0.001	0.000	0.000	0.000	0.000
253	A	555	LEU	0	0.001	0.004	51.230	0.001	0.001	0.000	0.000	0.000	0.000
254	A	556	CYS	0	-0.061	-0.044	55.049	0.001	0.001	0.000	0.000	0.000	0.000
255	A	557	GLN	0	-0.052	-0.020	57.719	0.000	0.000	0.000	0.000	0.000	0.000
256	A	558	ALA	0	0.004	0.005	56.726	0.001	0.001	0.000	0.000	0.000	0.000
257	A	559	HIS	0	-0.098	-0.065	54.968	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	560	GLY	0	0.048	0.041	58.999	0.000	0.000	0.000	0.000	0.000	0.000
259	A	561	LEU	0	-0.005	0.010	55.392	0.000	0.000	0.000	0.000	0.000	0.000
260	A	562	THR	0	0.041	0.011	59.187	0.000	0.000	0.000	0.000	0.000	0.000
261	A	563	PRO	0	0.063	0.011	56.300	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	564	GLN	0	0.013	-0.007	55.995	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	565	GLN	0	0.055	0.052	56.831	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	566	VAL	0	0.021	0.010	51.674	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	567	VAL	0	-0.023	-0.014	52.033	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	568	ALA	0	0.007	0.021	51.798	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	569	ILE	0	-0.008	0.000	49.645	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	570	ALA	0	-0.042	-0.031	47.736	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	571	SER	0	-0.071	-0.052	47.311	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	572	HIS	0	0.060	0.054	47.810	0.000	0.000	0.000	0.000	0.000	0.000
271	A	573	ASP	-1	-0.827	-0.911	42.731	-0.052	-0.052	0.000	0.000	0.000	0.000
272	A	574	GLY	0	-0.056	-0.031	42.271	0.000	0.000	0.000	0.000	0.000	0.000
273	A	575	GLY	0	0.076	0.045	43.238	0.000	0.000	0.000	0.000	0.000	0.000
274	A	576	LYS	1	0.814	0.897	38.708	0.065	0.065	0.000	0.000	0.000	0.000
275	A	577	GLN	0	0.002	-0.012	38.465	0.002	0.002	0.000	0.000	0.000	0.000
276	A	578	ALA	0	-0.004	0.021	43.451	0.001	0.001	0.000	0.000	0.000	0.000
277	A	579	LEU	0	0.040	0.021	47.071	0.001	0.001	0.000	0.000	0.000	0.000
278	A	580	GLU	-1	-0.810	-0.902	42.154	-0.059	-0.059	0.000	0.000	0.000	0.000
279	A	581	THR	0	-0.077	-0.049	45.753	0.000	0.000	0.000	0.000	0.000	0.000
280	A	582	VAL	0	0.043	0.022	47.773	0.001	0.001	0.000	0.000	0.000	0.000
281	A	583	GLN	0	-0.002	0.000	47.822	0.002	0.002	0.000	0.000	0.000	0.000
282	A	584	ARG	1	0.810	0.899	45.663	0.052	0.052	0.000	0.000	0.000	0.000
283	A	585	LEU	0	-0.005	-0.021	49.401	0.000	0.000	0.000	0.000	0.000	0.000
284	A	586	LEU	0	0.022	0.033	52.378	0.001	0.001	0.000	0.000	0.000	0.000
285	A	587	PRO	0	0.068	0.034	54.215	0.001	0.001	0.000	0.000	0.000	0.000
286	A	588	VAL	0	-0.010	0.006	53.765	0.001	0.001	0.000	0.000	0.000	0.000
287	A	589	LEU	0	0.005	0.003	54.361	0.001	0.001	0.000	0.000	0.000	0.000
288	A	590	CYS	0	-0.014	-0.013	57.949	0.001	0.001	0.000	0.000	0.000	0.000
289	A	591	GLN	0	-0.102	-0.050	59.543	0.000	0.000	0.000	0.000	0.000	0.000
290	A	592	ALA	0	-0.048	-0.026	59.122	0.001	0.001	0.000	0.000	0.000	0.000
291	A	593	HIS	0	-0.042	-0.023	56.395	0.001	0.001	0.000	0.000	0.000	0.000
292	A	594	GLY	0	0.022	0.010	61.246	0.000	0.000	0.000	0.000	0.000	0.000
293	A	595	LEU	0	-0.037	-0.014	58.541	0.000	0.000	0.000	0.000	0.000	0.000
294	A	596	THR	0	0.010	-0.016	62.244	0.000	0.000	0.000	0.000	0.000	0.000
295	A	597	PRO	0	0.066	0.018	59.398	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	598	GLU	-1	-0.847	-0.912	59.318	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	599	GLN	0	0.043	0.026	60.539	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	600	VAL	0	-0.006	-0.008	55.197	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	601	VAL	0	-0.032	-0.027	55.778	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	602	ALA	0	-0.007	0.014	56.004	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	603	ILE	0	0.006	0.010	53.685	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	604	ALA	0	-0.054	-0.033	51.676	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	605	SER	0	-0.071	-0.044	51.498	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	606	ASN	0	-0.003	-0.005	51.996	0.002	0.002	0.000	0.000	0.000	0.000
305	A	607	GLY	0	0.067	0.041	48.322	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	608	GLY	0	-0.038	-0.023	46.103	0.000	0.000	0.000	0.000	0.000	0.000
307	A	609	GLY	0	0.084	0.047	47.061	0.000	0.000	0.000	0.000	0.000	0.000
308	A	610	LYS	1	0.823	0.887	41.896	0.058	0.058	0.000	0.000	0.000	0.000
309	A	611	GLN	0	0.007	-0.007	43.684	0.001	0.001	0.000	0.000	0.000	0.000
310	A	612	ALA	0	0.034	0.031	47.382	0.001	0.001	0.000	0.000	0.000	0.000
311	A	613	LEU	0	0.040	0.024	50.209	0.001	0.001	0.000	0.000	0.000	0.000
312	A	614	GLU	-1	-0.777	-0.863	45.679	-0.053	-0.053	0.000	0.000	0.000	0.000
313	A	615	THR	0	-0.081	-0.054	49.347	0.001	0.001	0.000	0.000	0.000	0.000
314	A	616	VAL	0	0.066	0.045	51.791	0.001	0.001	0.000	0.000	0.000	0.000
315	A	617	GLN	0	0.001	-0.003	51.307	0.000	0.000	0.000	0.000	0.000	0.000
316	A	618	ARG	1	0.839	0.914	49.944	0.042	0.042	0.000	0.000	0.000	0.000
317	A	619	LEU	0	-0.011	-0.017	53.612	0.000	0.000	0.000	0.000	0.000	0.000
318	A	620	LEU	0	-0.002	0.029	56.429	0.001	0.001	0.000	0.000	0.000	0.000
319	A	621	PRO	0	0.016	0.004	57.722	0.001	0.001	0.000	0.000	0.000	0.000
320	A	622	VAL	0	0.018	0.009	57.791	0.001	0.001	0.000	0.000	0.000	0.000
321	A	623	LEU	0	0.030	0.008	59.111	0.001	0.001	0.000	0.000	0.000	0.000
322	A	624	CYS	0	-0.090	-0.045	62.208	0.001	0.001	0.000	0.000	0.000	0.000
323	A	625	GLN	0	-0.047	-0.021	63.266	0.000	0.000	0.000	0.000	0.000	0.000
324	A	626	ALA	0	-0.040	-0.025	63.725	0.001	0.001	0.000	0.000	0.000	0.000
325	A	627	HIS	0	-0.033	-0.025	61.615	0.000	0.000	0.000	0.000	0.000	0.000
326	A	628	GLY	0	0.010	0.023	66.661	0.001	0.001	0.000	0.000	0.000	0.000
327	A	629	LEU	0	-0.011	-0.002	63.447	0.000	0.000	0.000	0.000	0.000	0.000
328	A	630	THR	0	0.065	0.035	66.837	0.000	0.000	0.000	0.000	0.000	0.000
329	A	631	PRO	0	0.070	0.020	63.174	0.000	0.000	0.000	0.000	0.000	0.000
330	A	632	GLU	-1	-0.953	-0.956	63.361	-0.023	-0.023	0.000	0.000	0.000	0.000
331	A	633	GLN	0	0.049	0.017	64.565	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	634	VAL	0	0.002	-0.001	59.232	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	635	VAL	0	-0.018	-0.023	59.992	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	636	ALA	0	0.008	0.019	60.377	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	637	ILE	0	-0.023	-0.010	58.460	0.000	0.000	0.000	0.000	0.000	0.000
336	A	638	ALA	0	-0.047	-0.034	55.882	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	639	SER	0	-0.066	-0.041	55.861	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	640	HIS	0	0.039	0.027	56.542	0.001	0.001	0.000	0.000	0.000	0.000
339	A	641	ASP	-1	-0.863	-0.937	52.266	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	642	GLY	0	-0.050	-0.012	51.613	0.000	0.000	0.000	0.000	0.000	0.000
341	A	643	GLY	0	0.100	0.056	52.574	0.001	0.001	0.000	0.000	0.000	0.000
342	A	644	LYS	1	0.814	0.900	46.790	0.046	0.046	0.000	0.000	0.000	0.000
343	A	645	GLN	0	0.003	-0.009	49.025	0.000	0.000	0.000	0.000	0.000	0.000
344	A	646	ALA	0	0.063	0.048	52.545	0.001	0.001	0.000	0.000	0.000	0.000
345	A	647	LEU	0	0.029	0.009	55.270	0.001	0.001	0.000	0.000	0.000	0.000
346	A	648	GLU	-1	-0.829	-0.913	50.448	-0.042	-0.042	0.000	0.000	0.000	0.000
347	A	649	THR	0	-0.073	-0.048	54.767	0.001	0.001	0.000	0.000	0.000	0.000
348	A	650	VAL	0	0.049	0.037	57.005	0.001	0.001	0.000	0.000	0.000	0.000
349	A	651	GLN	0	-0.013	-0.008	55.088	0.001	0.001	0.000	0.000	0.000	0.000
350	A	652	ARG	1	0.894	0.945	55.607	0.032	0.032	0.000	0.000	0.000	0.000
351	A	653	LEU	0	0.011	-0.009	58.824	0.001	0.001	0.000	0.000	0.000	0.000
352	A	654	LEU	0	0.056	0.051	61.938	0.001	0.001	0.000	0.000	0.000	0.000
353	A	655	PRO	0	-0.022	-0.012	62.682	0.001	0.001	0.000	0.000	0.000	0.000
354	A	656	VAL	0	-0.028	-0.017	62.951	0.000	0.000	0.000	0.000	0.000	0.000
355	A	657	LEU	0	0.027	0.007	64.588	0.001	0.001	0.000	0.000	0.000	0.000
356	A	658	CYS	0	-0.123	-0.055	67.708	0.001	0.001	0.000	0.000	0.000	0.000
357	A	659	GLN	0	-0.054	-0.027	69.426	0.000	0.000	0.000	0.000	0.000	0.000
358	A	660	ALA	0	-0.003	0.011	69.881	0.001	0.001	0.000	0.000	0.000	0.000
359	A	661	HIS	0	0.002	-0.016	68.145	0.000	0.000	0.000	0.000	0.000	0.000
360	A	662	GLY	0	0.002	0.011	72.929	0.000	0.000	0.000	0.000	0.000	0.000
361	A	663	LEU	0	-0.005	0.017	69.319	0.000	0.000	0.000	0.000	0.000	0.000
362	A	664	THR	0	0.038	0.001	72.005	0.000	0.000	0.000	0.000	0.000	0.000
363	A	665	PRO	0	0.086	0.015	68.128	0.000	0.000	0.000	0.000	0.000	0.000
364	A	666	GLN	0	-0.009	0.003	68.314	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	667	GLN	0	0.044	0.032	69.863	0.000	0.000	0.000	0.000	0.000	0.000
366	A	668	VAL	0	0.015	0.012	64.337	0.000	0.000	0.000	0.000	0.000	0.000
367	A	669	VAL	0	0.015	0.011	64.983	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	670	ALA	0	-0.004	0.003	65.390	0.000	0.000	0.000	0.000	0.000	0.000
369	A	671	ILE	0	-0.060	-0.024	64.092	0.000	0.000	0.000	0.000	0.000	0.000
370	A	672	ALA	0	-0.017	-0.019	61.125	0.000	0.000	0.000	0.000	0.000	0.000
371	A	673	SER	0	-0.074	-0.029	61.136	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	674	ASN	0	-0.047	-0.029	61.635	0.001	0.001	0.000	0.000	0.000	0.000
373	A	675	GLY	0	0.017	0.029	58.716	-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)