FMO DATABASE

FMODB ID: ZY4KN

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	373
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4782091.042217
FMO2-HF: Nuclear repulsion	4647237.22775
FMO2-HF: Total energy	-134853.814467
FMO2-MP2: Total energy	-135248.705623

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.
-8.98	-5.47	2.342	-2.36	-3.492	0.007

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 : 0.044 / q_NPA : 0.020

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	0.014	0.000	3.375	-4.343	-2.034	0.111	-1.141	-1.279	0.007
4	A	306	ALA	0	-0.012	-0.004	2.242	-3.916	-3.082	2.216	-1.153	-1.897	0.000
5	A	307	LEU	0	0.070	0.027	3.517	0.050	0.372	0.016	-0.062	-0.276	0.000
6	A	308	GLU	-1	-0.873	-0.947	6.319	1.366	1.366	0.000	0.000	0.000	0.000
7	A	309	THR	0	-0.043	-0.026	6.672	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	310	VAL	0	0.062	0.037	8.021	0.001	0.001	0.000	0.000	0.000	0.000
9	A	311	GLN	0	-0.022	-0.001	9.906	0.080	0.080	0.000	0.000	0.000	0.000
10	A	312	ARG	1	0.906	0.945	9.742	-0.407	-0.407	0.000	0.000	0.000	0.000
11	A	313	LEU	0	-0.005	-0.020	11.436	0.015	0.015	0.000	0.000	0.000	0.000
12	A	314	LEU	0	-0.005	0.020	13.478	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	315	PRO	0	0.020	0.008	14.993	0.007	0.007	0.000	0.000	0.000	0.000
14	A	316	VAL	0	0.039	0.018	16.842	0.002	0.002	0.000	0.000	0.000	0.000
15	A	317	LEU	0	0.011	0.010	14.542	0.004	0.004	0.000	0.000	0.000	0.000
16	A	318	CYS	0	-0.064	-0.026	17.859	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	319	GLN	0	-0.009	-0.006	20.490	0.009	0.009	0.000	0.000	0.000	0.000
18	A	320	ALA	0	-0.053	-0.022	21.983	0.003	0.003	0.000	0.000	0.000	0.000
19	A	321	HIS	0	-0.014	-0.023	21.114	0.000	0.000	0.000	0.000	0.000	0.000
20	A	322	GLY	0	0.019	0.028	23.075	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	323	LEU	0	-0.032	-0.010	17.025	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	324	THR	0	0.045	0.011	19.945	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	325	PRO	0	0.052	-0.007	16.565	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	326	GLN	0	0.004	0.002	15.311	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	327	GLN	0	0.038	0.034	15.741	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	328	VAL	0	0.015	0.007	12.290	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	329	VAL	0	-0.013	-0.018	10.829	-0.069	-0.069	0.000	0.000	0.000	0.000
28	A	330	ALA	0	-0.004	0.001	11.007	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	331	ILE	0	-0.024	-0.004	10.651	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	332	ALA	0	-0.053	-0.037	7.154	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	333	SER	0	-0.095	-0.037	6.626	-0.473	-0.473	0.000	0.000	0.000	0.000
32	A	334	HIS	0	0.028	0.023	7.699	0.127	0.127	0.000	0.000	0.000	0.000
33	A	335	ASP	-1	-0.921	-0.953	6.687	-0.965	-0.965	0.000	0.000	0.000	0.000
34	A	336	GLY	0	-0.087	-0.040	5.462	0.210	0.210	0.000	0.000	0.000	0.000
35	A	337	GLY	0	0.073	0.035	5.061	0.268	0.268	0.000	0.000	0.000	0.000
36	A	338	LYS	1	0.840	0.913	4.688	-0.745	-0.700	-0.001	-0.004	-0.040	0.000
37	A	339	GLN	0	0.022	0.001	6.149	-0.127	-0.127	0.000	0.000	0.000	0.000
38	A	340	ALA	0	0.021	0.030	8.731	0.014	0.014	0.000	0.000	0.000	0.000
39	A	341	LEU	0	0.057	0.024	8.990	0.041	0.041	0.000	0.000	0.000	0.000
40	A	342	GLU	-1	-0.884	-0.955	10.472	0.554	0.554	0.000	0.000	0.000	0.000
41	A	343	THR	0	-0.078	-0.048	12.553	0.010	0.010	0.000	0.000	0.000	0.000
42	A	344	VAL	0	0.048	0.024	14.114	0.003	0.003	0.000	0.000	0.000	0.000
43	A	345	GLN	0	-0.015	-0.002	15.182	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	346	ARG	1	0.943	0.964	16.983	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	347	LEU	0	-0.032	-0.016	18.522	0.002	0.002	0.000	0.000	0.000	0.000
46	A	348	LEU	0	-0.009	0.021	19.423	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	349	PRO	0	0.023	0.004	21.169	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	350	VAL	0	0.024	0.015	23.727	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	351	LEU	0	0.001	-0.001	21.619	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	352	CYS	0	-0.087	-0.027	25.391	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	353	GLN	0	-0.032	-0.021	27.165	0.002	0.002	0.000	0.000	0.000	0.000
52	A	354	ALA	0	-0.040	-0.016	28.836	0.001	0.001	0.000	0.000	0.000	0.000
53	A	355	HIS	0	-0.017	-0.024	27.542	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	356	GLY	0	0.010	0.024	30.463	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	357	LEU	0	-0.038	-0.012	24.506	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	358	THR	0	0.063	0.019	26.478	0.001	0.001	0.000	0.000	0.000	0.000
57	A	359	PRO	0	0.092	0.019	22.384	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	360	GLU	-1	-0.880	-0.943	21.557	-0.111	-0.111	0.000	0.000	0.000	0.000
59	A	361	GLN	0	0.008	0.012	22.349	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	362	VAL	0	0.026	0.012	18.777	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	363	VAL	0	0.022	0.006	17.371	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	364	ALA	0	-0.010	0.010	17.577	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	365	ILE	0	-0.052	-0.025	18.535	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	366	ALA	0	-0.040	-0.028	14.183	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	367	SER	0	-0.069	-0.043	13.670	-0.055	-0.055	0.000	0.000	0.000	0.000
66	A	368	HIS	0	0.023	0.023	14.686	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	369	ASP	-1	-0.816	-0.906	11.474	-0.429	-0.429	0.000	0.000	0.000	0.000
68	A	370	GLY	0	-0.054	-0.032	11.923	0.059	0.059	0.000	0.000	0.000	0.000
69	A	371	GLY	0	0.052	0.030	12.805	0.049	0.049	0.000	0.000	0.000	0.000
70	A	372	LYS	1	0.885	0.942	12.140	-0.073	-0.073	0.000	0.000	0.000	0.000
71	A	373	GLN	0	0.026	0.003	13.573	0.030	0.030	0.000	0.000	0.000	0.000
72	A	374	ALA	0	0.008	0.051	16.580	0.015	0.015	0.000	0.000	0.000	0.000
73	A	375	LEU	0	0.055	0.031	16.047	0.012	0.012	0.000	0.000	0.000	0.000
74	A	376	GLU	-1	-0.920	-0.969	16.559	0.074	0.074	0.000	0.000	0.000	0.000
75	A	377	THR	0	-0.053	-0.079	20.037	0.008	0.008	0.000	0.000	0.000	0.000
76	A	378	VAL	0	0.044	0.033	22.046	0.003	0.003	0.000	0.000	0.000	0.000
77	A	379	GLN	0	-0.020	-0.005	22.525	0.004	0.004	0.000	0.000	0.000	0.000
78	A	380	ALA	0	-0.051	-0.026	24.435	0.003	0.003	0.000	0.000	0.000	0.000
79	A	381	LEU	0	0.005	-0.009	26.303	0.001	0.001	0.000	0.000	0.000	0.000
80	A	382	LEU	0	0.002	0.018	27.527	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	383	PRO	0	0.009	0.004	28.959	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	384	VAL	0	0.016	-0.006	31.322	0.000	0.000	0.000	0.000	0.000	0.000
83	A	385	LEU	0	0.018	0.012	29.345	0.000	0.000	0.000	0.000	0.000	0.000
84	A	386	CYS	0	-0.071	-0.049	32.948	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	387	GLN	0	-0.078	-0.030	34.791	0.000	0.000	0.000	0.000	0.000	0.000
86	A	388	ALA	0	-0.019	-0.003	36.619	0.000	0.000	0.000	0.000	0.000	0.000
87	A	389	HIS	0	-0.039	-0.031	36.205	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	390	GLY	0	0.014	0.017	38.282	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	391	LEU	0	-0.053	-0.012	32.577	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	392	THR	0	0.081	0.040	34.117	0.001	0.001	0.000	0.000	0.000	0.000
91	A	393	PRO	0	0.089	0.013	30.082	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	394	GLU	-1	-0.986	-0.981	29.415	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	395	GLN	0	0.093	0.047	29.588	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	396	VAL	0	-0.004	-0.003	26.801	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	397	VAL	0	0.004	-0.001	24.543	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	398	ALA	0	0.009	0.036	24.909	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	399	ILE	0	-0.038	-0.015	26.115	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	400	ALA	0	-0.025	-0.014	21.942	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	401	SER	0	-0.066	-0.063	20.866	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	402	ASN	0	-0.018	-0.010	21.318	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	403	GLY	0	0.071	0.051	18.045	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	404	GLY	0	-0.045	-0.041	18.082	0.016	0.016	0.000	0.000	0.000	0.000
103	A	405	GLY	0	0.065	0.035	19.240	0.014	0.014	0.000	0.000	0.000	0.000
104	A	406	LYS	1	0.905	0.956	19.335	0.018	0.018	0.000	0.000	0.000	0.000
105	A	407	GLN	0	0.022	0.016	18.861	0.016	0.016	0.000	0.000	0.000	0.000
106	A	408	ALA	0	-0.010	0.034	23.405	0.008	0.008	0.000	0.000	0.000	0.000
107	A	409	LEU	0	0.039	0.018	23.240	0.006	0.006	0.000	0.000	0.000	0.000
108	A	410	GLU	-1	-0.824	-0.920	24.746	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	411	THR	0	-0.104	-0.094	27.144	0.004	0.004	0.000	0.000	0.000	0.000
110	A	412	VAL	0	0.038	0.024	29.226	0.003	0.003	0.000	0.000	0.000	0.000
111	A	413	GLN	0	0.001	0.003	30.324	0.002	0.002	0.000	0.000	0.000	0.000
112	A	414	ARG	1	0.880	0.940	30.296	0.021	0.021	0.000	0.000	0.000	0.000
113	A	415	LEU	0	0.004	-0.024	32.850	0.002	0.002	0.000	0.000	0.000	0.000
114	A	416	LEU	0	-0.003	0.041	34.438	0.000	0.000	0.000	0.000	0.000	0.000
115	A	417	PRO	0	0.034	0.009	36.507	0.000	0.000	0.000	0.000	0.000	0.000
116	A	418	VAL	0	0.000	-0.010	38.356	0.000	0.000	0.000	0.000	0.000	0.000
117	A	419	LEU	0	-0.020	-0.018	36.039	0.000	0.000	0.000	0.000	0.000	0.000
118	A	420	CYS	0	-0.051	-0.013	39.432	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	421	GLN	0	-0.021	0.005	42.054	0.000	0.000	0.000	0.000	0.000	0.000
120	A	422	ALA	0	-0.056	-0.032	43.279	0.000	0.000	0.000	0.000	0.000	0.000
121	A	423	HIS	0	-0.010	-0.018	42.123	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	424	GLY	0	0.012	0.027	45.122	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	425	LEU	0	-0.052	-0.013	39.251	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	426	THR	0	0.041	0.024	40.317	0.002	0.002	0.000	0.000	0.000	0.000
125	A	427	PRO	0	0.112	0.035	37.822	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	428	GLN	0	0.035	-0.004	36.470	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	429	GLN	0	-0.006	0.002	36.656	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	430	VAL	0	0.020	0.007	33.815	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	431	VAL	0	0.017	0.005	31.844	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	432	ALA	0	-0.006	0.023	31.881	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	433	ILE	0	-0.034	-0.015	32.494	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	434	ALA	0	-0.029	-0.019	28.980	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	435	SER	0	-0.036	-0.037	27.813	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	436	ASN	0	0.011	0.005	27.143	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	437	GLY	0	0.041	0.019	24.157	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	438	GLY	0	-0.029	-0.015	24.770	0.004	0.004	0.000	0.000	0.000	0.000
137	A	439	GLY	0	0.069	0.043	26.183	0.008	0.008	0.000	0.000	0.000	0.000
138	A	440	LYS	1	0.958	0.977	25.299	0.048	0.048	0.000	0.000	0.000	0.000
139	A	441	GLN	0	0.001	-0.015	25.209	0.006	0.006	0.000	0.000	0.000	0.000
140	A	442	ALA	0	-0.018	0.017	29.099	0.005	0.005	0.000	0.000	0.000	0.000
141	A	443	LEU	0	0.039	0.022	30.138	0.004	0.004	0.000	0.000	0.000	0.000
142	A	444	GLU	-1	-0.867	-0.940	29.931	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	445	THR	0	-0.074	-0.043	32.731	0.003	0.003	0.000	0.000	0.000	0.000
144	A	446	VAL	0	0.031	0.026	35.211	0.002	0.002	0.000	0.000	0.000	0.000
145	A	447	GLN	0	0.015	0.008	36.581	0.001	0.001	0.000	0.000	0.000	0.000
146	A	448	ARG	1	0.879	0.938	36.277	0.036	0.036	0.000	0.000	0.000	0.000
147	A	449	LEU	0	-0.032	-0.042	38.123	0.001	0.001	0.000	0.000	0.000	0.000
148	A	450	LEU	0	0.004	0.029	40.707	0.000	0.000	0.000	0.000	0.000	0.000
149	A	451	PRO	0	0.012	-0.003	42.343	0.001	0.001	0.000	0.000	0.000	0.000
150	A	452	VAL	0	-0.004	-0.003	43.359	0.001	0.001	0.000	0.000	0.000	0.000
151	A	453	LEU	0	-0.003	-0.017	41.741	0.000	0.000	0.000	0.000	0.000	0.000
152	A	454	CYS	0	-0.050	-0.016	45.728	0.000	0.000	0.000	0.000	0.000	0.000
153	A	455	GLN	0	-0.036	-0.004	48.425	0.001	0.001	0.000	0.000	0.000	0.000
154	A	456	ALA	0	-0.049	-0.011	48.630	0.001	0.001	0.000	0.000	0.000	0.000
155	A	457	HIS	0	-0.003	-0.027	47.014	0.000	0.000	0.000	0.000	0.000	0.000
156	A	458	GLY	0	0.007	0.024	50.733	0.000	0.000	0.000	0.000	0.000	0.000
157	A	459	LEU	0	-0.064	-0.020	45.018	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	460	THR	0	0.057	0.017	47.905	0.001	0.001	0.000	0.000	0.000	0.000
159	A	461	PRO	0	0.088	0.032	44.229	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	462	GLN	0	0.044	0.011	43.048	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	463	GLN	0	0.034	0.032	43.252	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	464	VAL	0	0.025	0.010	40.059	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	465	VAL	0	-0.001	-0.010	38.504	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	466	ALA	0	0.000	0.026	38.231	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	467	ILE	0	-0.047	-0.016	38.179	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	468	ALA	0	-0.070	-0.049	35.099	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	469	SER	0	-0.027	-0.029	33.799	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	470	ASN	0	0.020	0.009	32.842	0.001	0.001	0.000	0.000	0.000	0.000
169	A	471	GLY	0	0.008	0.007	29.333	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	472	GLY	0	0.003	-0.021	29.285	0.003	0.003	0.000	0.000	0.000	0.000
171	A	473	GLY	0	0.089	0.045	30.474	0.005	0.005	0.000	0.000	0.000	0.000
172	A	474	LYS	1	0.907	0.947	29.272	0.064	0.064	0.000	0.000	0.000	0.000
173	A	475	GLN	0	0.004	0.025	28.935	0.003	0.003	0.000	0.000	0.000	0.000
174	A	476	ALA	0	0.051	0.042	33.608	0.003	0.003	0.000	0.000	0.000	0.000
175	A	477	LEU	0	0.055	0.027	36.039	0.003	0.003	0.000	0.000	0.000	0.000
176	A	478	GLU	-1	-0.886	-0.956	34.288	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	479	THR	0	-0.085	-0.054	36.781	0.002	0.002	0.000	0.000	0.000	0.000
178	A	480	VAL	0	0.036	0.025	39.348	0.002	0.002	0.000	0.000	0.000	0.000
179	A	481	GLN	0	0.001	0.001	40.633	0.004	0.004	0.000	0.000	0.000	0.000
180	A	482	ARG	1	0.900	0.955	38.016	0.046	0.046	0.000	0.000	0.000	0.000
181	A	483	LEU	0	-0.016	-0.026	41.755	0.001	0.001	0.000	0.000	0.000	0.000
182	A	484	LEU	0	0.012	0.042	44.879	0.001	0.001	0.000	0.000	0.000	0.000
183	A	485	PRO	0	0.024	-0.003	47.121	0.001	0.001	0.000	0.000	0.000	0.000
184	A	486	VAL	0	0.011	0.007	47.570	0.001	0.001	0.000	0.000	0.000	0.000
185	A	487	LEU	0	0.018	-0.007	45.149	0.001	0.001	0.000	0.000	0.000	0.000
186	A	488	CYS	0	-0.046	-0.005	49.555	0.001	0.001	0.000	0.000	0.000	0.000
187	A	489	GLN	0	-0.039	-0.021	52.647	0.001	0.001	0.000	0.000	0.000	0.000
188	A	490	ALA	0	-0.036	-0.008	52.117	0.001	0.001	0.000	0.000	0.000	0.000
189	A	491	HIS	0	-0.039	-0.034	49.584	0.000	0.000	0.000	0.000	0.000	0.000
190	A	492	GLY	0	0.024	0.040	53.291	0.000	0.000	0.000	0.000	0.000	0.000
191	A	493	LEU	0	-0.039	-0.020	48.898	0.000	0.000	0.000	0.000	0.000	0.000
192	A	494	THR	0	0.014	0.001	52.795	0.001	0.001	0.000	0.000	0.000	0.000
193	A	495	PRO	0	0.099	0.012	49.725	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	496	GLN	0	0.006	0.010	48.641	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	497	GLN	0	0.050	0.031	48.588	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	498	VAL	0	-0.005	0.005	44.882	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	499	VAL	0	0.004	-0.009	44.423	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	500	ALA	0	0.015	0.004	43.707	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	501	ILE	0	-0.030	-0.015	42.193	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	502	ALA	0	-0.046	-0.032	40.266	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	503	SER	0	-0.049	-0.002	39.001	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	504	ASN	0	0.033	0.007	37.980	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	505	SER	0	0.001	-0.015	32.151	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	506	GLY	0	-0.047	0.003	33.925	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	507	GLY	0	0.111	0.057	34.668	0.003	0.003	0.000	0.000	0.000	0.000
206	A	508	LYS	1	0.858	0.932	33.641	0.066	0.066	0.000	0.000	0.000	0.000
207	A	509	GLN	0	0.037	0.002	32.997	0.000	0.000	0.000	0.000	0.000	0.000
208	A	510	ALA	0	0.031	0.041	37.008	0.002	0.002	0.000	0.000	0.000	0.000
209	A	511	LEU	0	0.043	0.013	39.773	0.003	0.003	0.000	0.000	0.000	0.000
210	A	512	GLU	-1	-0.876	-0.939	37.232	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	513	THR	0	-0.085	-0.055	39.694	0.001	0.001	0.000	0.000	0.000	0.000
212	A	514	VAL	0	0.034	0.013	42.118	0.002	0.002	0.000	0.000	0.000	0.000
213	A	515	GLN	0	-0.004	0.002	43.793	0.000	0.000	0.000	0.000	0.000	0.000
214	A	516	ARG	1	0.894	0.953	41.855	0.051	0.051	0.000	0.000	0.000	0.000
215	A	517	LEU	0	-0.031	-0.026	44.360	0.001	0.001	0.000	0.000	0.000	0.000
216	A	518	LEU	0	0.027	0.023	47.717	0.001	0.001	0.000	0.000	0.000	0.000
217	A	519	PRO	0	0.035	0.014	49.741	0.001	0.001	0.000	0.000	0.000	0.000
218	A	520	VAL	0	-0.017	-0.011	49.542	0.001	0.001	0.000	0.000	0.000	0.000
219	A	521	LEU	0	-0.011	-0.007	48.427	0.001	0.001	0.000	0.000	0.000	0.000
220	A	522	CYS	0	-0.049	-0.025	52.753	0.001	0.001	0.000	0.000	0.000	0.000
221	A	523	GLN	0	-0.028	-0.010	55.645	0.000	0.000	0.000	0.000	0.000	0.000
222	A	524	ALA	0	-0.040	-0.002	54.931	0.001	0.001	0.000	0.000	0.000	0.000
223	A	525	HIS	0	-0.016	-0.028	52.892	0.001	0.001	0.000	0.000	0.000	0.000
224	A	526	GLY	0	0.006	0.018	57.178	0.000	0.000	0.000	0.000	0.000	0.000
225	A	527	LEU	0	0.000	0.018	52.937	0.000	0.000	0.000	0.000	0.000	0.000
226	A	528	THR	0	0.031	0.005	56.611	0.000	0.000	0.000	0.000	0.000	0.000
227	A	529	PRO	0	0.104	0.023	53.143	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	530	GLN	0	-0.030	-0.006	52.426	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	531	GLN	0	0.068	0.036	52.813	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	532	VAL	0	0.007	0.015	48.509	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	533	VAL	0	-0.008	-0.023	48.236	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	534	ALA	0	-0.004	0.035	47.877	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	535	ILE	0	-0.004	0.013	45.954	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	536	ALA	0	-0.051	-0.036	44.025	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	537	SER	0	-0.061	-0.063	43.132	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	538	ASN	0	0.048	0.048	43.193	0.002	0.002	0.000	0.000	0.000	0.000
237	A	539	GLY	0	0.064	0.021	38.985	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	540	GLY	0	-0.041	-0.025	37.666	0.000	0.000	0.000	0.000	0.000	0.000
239	A	541	GLY	0	0.059	0.044	38.596	0.001	0.001	0.000	0.000	0.000	0.000
240	A	542	LYS	1	0.858	0.910	35.910	0.067	0.067	0.000	0.000	0.000	0.000
241	A	543	GLN	0	0.006	-0.005	34.958	0.003	0.003	0.000	0.000	0.000	0.000
242	A	544	ALA	0	0.044	0.030	39.987	0.001	0.001	0.000	0.000	0.000	0.000
243	A	545	LEU	0	0.068	0.023	43.270	0.002	0.002	0.000	0.000	0.000	0.000
244	A	546	GLU	-1	-0.905	-0.946	39.305	-0.062	-0.062	0.000	0.000	0.000	0.000
245	A	547	THR	0	-0.092	-0.064	42.154	0.001	0.001	0.000	0.000	0.000	0.000
246	A	548	VAL	0	0.085	0.042	44.794	0.002	0.002	0.000	0.000	0.000	0.000
247	A	549	GLN	0	-0.021	-0.006	46.278	0.000	0.000	0.000	0.000	0.000	0.000
248	A	550	ARG	1	0.903	0.959	43.386	0.055	0.055	0.000	0.000	0.000	0.000
249	A	551	LEU	0	-0.012	-0.017	46.721	0.000	0.000	0.000	0.000	0.000	0.000
250	A	552	LEU	0	0.004	0.023	49.837	0.001	0.001	0.000	0.000	0.000	0.000
251	A	553	PRO	0	0.005	0.002	51.587	0.001	0.001	0.000	0.000	0.000	0.000
252	A	554	VAL	0	0.030	0.010	51.053	0.001	0.001	0.000	0.000	0.000	0.000
253	A	555	LEU	0	-0.002	0.006	51.225	0.001	0.001	0.000	0.000	0.000	0.000
254	A	556	CYS	0	-0.051	-0.042	55.050	0.001	0.001	0.000	0.000	0.000	0.000
255	A	557	GLN	0	-0.052	-0.015	57.725	0.000	0.000	0.000	0.000	0.000	0.000
256	A	558	ALA	0	0.005	0.000	56.747	0.001	0.001	0.000	0.000	0.000	0.000
257	A	559	HIS	0	-0.107	-0.066	54.964	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	560	GLY	0	0.054	0.042	59.000	0.000	0.000	0.000	0.000	0.000	0.000
259	A	561	LEU	0	0.018	0.020	55.208	0.000	0.000	0.000	0.000	0.000	0.000
260	A	562	THR	0	0.057	0.028	59.187	0.000	0.000	0.000	0.000	0.000	0.000
261	A	563	PRO	0	0.072	0.014	56.291	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	564	GLN	0	-0.005	-0.013	55.995	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	565	GLN	0	0.040	0.035	56.832	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	566	VAL	0	0.008	0.007	51.725	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	567	VAL	0	-0.030	-0.019	52.033	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	568	ALA	0	0.007	0.003	51.798	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	569	ILE	0	-0.011	0.004	49.564	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	570	ALA	0	-0.044	-0.039	47.570	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	571	SER	0	-0.057	-0.026	47.311	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	572	HIS	0	0.066	0.057	47.809	0.000	0.000	0.000	0.000	0.000	0.000
271	A	573	ASP	-1	-0.855	-0.936	42.706	-0.051	-0.051	0.000	0.000	0.000	0.000
272	A	574	GLY	0	-0.041	-0.023	42.270	0.000	0.000	0.000	0.000	0.000	0.000
273	A	575	GLY	0	0.070	0.042	43.238	0.000	0.000	0.000	0.000	0.000	0.000
274	A	576	LYS	1	0.887	0.947	38.845	0.065	0.065	0.000	0.000	0.000	0.000
275	A	577	GLN	0	0.008	-0.001	38.450	0.002	0.002	0.000	0.000	0.000	0.000
276	A	578	ALA	0	-0.017	0.023	43.451	0.001	0.001	0.000	0.000	0.000	0.000
277	A	579	LEU	0	0.047	0.016	47.073	0.001	0.001	0.000	0.000	0.000	0.000
278	A	580	GLU	-1	-0.932	-0.987	41.853	-0.061	-0.061	0.000	0.000	0.000	0.000
279	A	581	THR	0	-0.107	-0.075	45.824	0.000	0.000	0.000	0.000	0.000	0.000
280	A	582	VAL	0	0.053	0.030	47.773	0.001	0.001	0.000	0.000	0.000	0.000
281	A	583	GLN	0	-0.004	0.003	47.638	0.003	0.003	0.000	0.000	0.000	0.000
282	A	584	ARG	1	0.822	0.923	45.910	0.051	0.051	0.000	0.000	0.000	0.000
283	A	585	LEU	0	-0.008	-0.024	49.463	0.000	0.000	0.000	0.000	0.000	0.000
284	A	586	LEU	0	0.044	0.044	52.378	0.001	0.001	0.000	0.000	0.000	0.000
285	A	587	PRO	0	0.075	0.034	54.179	0.001	0.001	0.000	0.000	0.000	0.000
286	A	588	VAL	0	-0.014	0.000	54.114	0.001	0.001	0.000	0.000	0.000	0.000
287	A	589	LEU	0	-0.016	-0.001	54.272	0.001	0.001	0.000	0.000	0.000	0.000
288	A	590	CYS	0	-0.020	-0.013	57.948	0.001	0.001	0.000	0.000	0.000	0.000
289	A	591	GLN	0	-0.097	-0.049	59.815	0.001	0.001	0.000	0.000	0.000	0.000
290	A	592	ALA	0	-0.046	-0.025	59.161	0.001	0.001	0.000	0.000	0.000	0.000
291	A	593	HIS	0	-0.021	-0.015	56.365	0.000	0.000	0.000	0.000	0.000	0.000
292	A	594	GLY	0	0.027	0.013	61.244	0.000	0.000	0.000	0.000	0.000	0.000
293	A	595	LEU	0	-0.052	-0.017	58.209	0.000	0.000	0.000	0.000	0.000	0.000
294	A	596	THR	0	0.057	0.033	62.243	0.000	0.000	0.000	0.000	0.000	0.000
295	A	597	PRO	0	0.071	0.010	59.393	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	598	GLU	-1	-0.887	-0.949	59.318	-0.028	-0.028	0.000	0.000	0.000	0.000
297	A	599	GLN	0	0.036	0.020	60.538	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	600	VAL	0	-0.010	-0.006	55.116	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	601	VAL	0	-0.024	-0.023	55.777	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	602	ALA	0	-0.011	-0.002	56.003	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	603	ILE	0	0.002	0.011	53.621	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	604	ALA	0	-0.052	-0.035	51.536	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	605	SER	0	-0.065	-0.026	51.497	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	606	ASN	0	0.019	0.017	51.984	0.002	0.002	0.000	0.000	0.000	0.000
305	A	607	GLY	0	0.080	0.045	48.319	-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	0.083	0.047	47.059	0.000	0.000	0.000	0.000	0.000	0.000
308	A	610	LYS	1	0.898	0.945	42.211	0.058	0.058	0.000	0.000	0.000	0.000
309	A	611	GLN	0	0.013	-0.006	44.427	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	612	ALA	0	0.020	0.020	47.380	0.001	0.001	0.000	0.000	0.000	0.000
311	A	613	LEU	0	0.032	0.015	50.288	0.001	0.001	0.000	0.000	0.000	0.000
312	A	614	GLU	-1	-0.842	-0.934	45.458	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	615	THR	0	-0.098	-0.055	49.308	0.001	0.001	0.000	0.000	0.000	0.000
314	A	616	VAL	0	0.091	0.055	51.789	0.001	0.001	0.000	0.000	0.000	0.000
315	A	617	GLN	0	-0.002	-0.004	51.084	0.000	0.000	0.000	0.000	0.000	0.000
316	A	618	ARG	1	0.844	0.936	49.991	0.041	0.041	0.000	0.000	0.000	0.000
317	A	619	LEU	0	-0.017	-0.028	53.610	0.001	0.001	0.000	0.000	0.000	0.000
318	A	620	LEU	0	0.005	0.038	56.427	0.001	0.001	0.000	0.000	0.000	0.000
319	A	621	PRO	0	0.023	0.003	57.699	0.001	0.001	0.000	0.000	0.000	0.000
320	A	622	VAL	0	0.022	0.015	57.668	0.001	0.001	0.000	0.000	0.000	0.000
321	A	623	LEU	0	0.021	0.003	58.970	0.001	0.001	0.000	0.000	0.000	0.000
322	A	624	CYS	0	-0.070	-0.024	62.205	0.001	0.001	0.000	0.000	0.000	0.000
323	A	625	GLN	0	-0.037	-0.018	63.181	0.000	0.000	0.000	0.000	0.000	0.000
324	A	626	ALA	0	-0.046	-0.026	63.742	0.001	0.001	0.000	0.000	0.000	0.000
325	A	627	HIS	0	-0.015	-0.019	61.813	0.000	0.000	0.000	0.000	0.000	0.000
326	A	628	GLY	0	0.001	0.018	66.657	0.001	0.001	0.000	0.000	0.000	0.000
327	A	629	LEU	0	-0.034	-0.019	63.320	0.000	0.000	0.000	0.000	0.000	0.000
328	A	630	THR	0	0.052	0.017	66.834	0.000	0.000	0.000	0.000	0.000	0.000
329	A	631	PRO	0	0.072	0.018	63.202	0.000	0.000	0.000	0.000	0.000	0.000
330	A	632	GLU	-1	-0.957	-0.960	63.359	-0.023	-0.023	0.000	0.000	0.000	0.000
331	A	633	GLN	0	0.052	0.030	64.564	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	634	VAL	0	-0.001	-0.003	59.258	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	635	VAL	0	-0.039	-0.032	59.989	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	636	ALA	0	0.007	0.001	60.375	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	637	ILE	0	-0.031	-0.011	58.456	0.000	0.000	0.000	0.000	0.000	0.000
336	A	638	ALA	0	-0.050	-0.038	55.770	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	639	SER	0	-0.053	-0.014	55.859	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	640	HIS	0	0.046	0.024	56.520	0.001	0.001	0.000	0.000	0.000	0.000
339	A	641	ASP	-1	-0.907	-0.962	52.255	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	642	GLY	0	-0.044	-0.010	51.611	0.000	0.000	0.000	0.000	0.000	0.000
341	A	643	GLY	0	0.097	0.055	52.571	0.001	0.001	0.000	0.000	0.000	0.000
342	A	644	LYS	1	0.871	0.932	46.716	0.045	0.045	0.000	0.000	0.000	0.000
343	A	645	GLN	0	-0.002	-0.010	48.803	0.001	0.001	0.000	0.000	0.000	0.000
344	A	646	ALA	0	0.050	0.040	52.542	0.001	0.001	0.000	0.000	0.000	0.000
345	A	647	LEU	0	0.032	0.004	55.363	0.001	0.001	0.000	0.000	0.000	0.000
346	A	648	GLU	-1	-0.896	-0.963	50.348	-0.040	-0.040	0.000	0.000	0.000	0.000
347	A	649	THR	0	-0.106	-0.051	54.668	0.001	0.001	0.000	0.000	0.000	0.000
348	A	650	VAL	0	0.067	0.043	57.002	0.001	0.001	0.000	0.000	0.000	0.000
349	A	651	GLN	0	-0.028	-0.018	55.489	0.001	0.001	0.000	0.000	0.000	0.000
350	A	652	ARG	1	0.908	0.955	55.460	0.030	0.030	0.000	0.000	0.000	0.000
351	A	653	LEU	0	0.018	-0.009	58.820	0.001	0.001	0.000	0.000	0.000	0.000
352	A	654	LEU	0	0.038	0.045	61.934	0.001	0.001	0.000	0.000	0.000	0.000
353	A	655	PRO	0	-0.019	-0.009	62.629	0.001	0.001	0.000	0.000	0.000	0.000
354	A	656	VAL	0	-0.022	-0.012	62.660	0.001	0.001	0.000	0.000	0.000	0.000
355	A	657	LEU	0	0.025	-0.001	64.297	0.001	0.001	0.000	0.000	0.000	0.000
356	A	658	CYS	0	-0.081	0.012	67.703	0.001	0.001	0.000	0.000	0.000	0.000
357	A	659	GLN	0	-0.052	-0.023	69.323	0.000	0.000	0.000	0.000	0.000	0.000
358	A	660	ALA	0	-0.014	0.006	69.913	0.001	0.001	0.000	0.000	0.000	0.000
359	A	661	HIS	0	0.007	-0.016	67.864	0.000	0.000	0.000	0.000	0.000	0.000
360	A	662	GLY	0	-0.008	0.007	72.924	0.000	0.000	0.000	0.000	0.000	0.000
361	A	663	LEU	0	-0.018	0.009	68.879	0.000	0.000	0.000	0.000	0.000	0.000
362	A	664	THR	0	0.031	-0.037	72.002	0.000	0.000	0.000	0.000	0.000	0.000
363	A	665	PRO	0	0.090	0.016	68.299	0.000	0.000	0.000	0.000	0.000	0.000
364	A	666	GLN	0	-0.013	0.001	68.311	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	667	GLN	0	0.038	0.017	69.860	0.000	0.000	0.000	0.000	0.000	0.000
366	A	668	VAL	0	0.017	0.017	64.446	0.000	0.000	0.000	0.000	0.000	0.000
367	A	669	VAL	0	0.011	0.007	64.982	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	670	ALA	0	-0.003	0.010	65.387	0.000	0.000	0.000	0.000	0.000	0.000
369	A	671	ILE	0	-0.066	-0.025	63.964	0.000	0.000	0.000	0.000	0.000	0.000
370	A	672	ALA	0	-0.019	-0.021	61.052	0.000	0.000	0.000	0.000	0.000	0.000
371	A	673	SER	0	-0.070	-0.033	61.133	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	674	ASN	0	-0.039	-0.032	61.629	0.001	0.001	0.000	0.000	0.000	0.000
373	A	675	GLY	0	0.011	0.031	58.713	-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:303:GLY)