FMO DATABASE

FMODB ID: 52GKZ

Calculation Name: 3VPZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VPZ

Chain ID: A

ChEMBL ID:

UniProt ID: H7CHS4

Base Structure: X-ray

Registration Date: 2023-06-26

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	321
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4353422.714699
FMO2-HF: Nuclear repulsion	4233689.067002
FMO2-HF: Total energy	-119733.647697
FMO2-MP2: Total energy	-120083.587937

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:7:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-18.376	-18.273	8.491	-4.05	-4.544	-0.036

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.066 / q_NPA : -0.050

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	9	ASP	-1	-0.855	-0.923	1.872	-20.700	-21.205	8.415	-3.894	-4.016	-0.036
4	A	10	PRO	0	0.018	0.014	2.917	2.116	2.724	0.076	-0.156	-0.528	0.000
5	A	11	ILE	0	-0.033	-0.014	5.667	0.826	0.826	0.000	0.000	0.000	0.000
6	A	12	LEU	0	-0.031	0.002	9.366	0.146	0.146	0.000	0.000	0.000	0.000
7	A	13	VAL	0	0.000	0.003	12.426	0.097	0.097	0.000	0.000	0.000	0.000
8	A	14	ALA	0	-0.009	-0.021	15.223	0.046	0.046	0.000	0.000	0.000	0.000
9	A	15	ASP	-1	-0.843	-0.903	18.837	-0.452	-0.452	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.025	-0.002	22.186	0.033	0.033	0.000	0.000	0.000	0.000
11	A	17	GLY	0	0.024	0.008	24.935	0.008	0.008	0.000	0.000	0.000	0.000
12	A	18	GLY	0	0.030	0.020	28.259	0.025	0.025	0.000	0.000	0.000	0.000
13	A	19	THR	0	0.001	-0.019	30.101	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	20	ASN	0	-0.038	-0.016	27.268	0.016	0.016	0.000	0.000	0.000	0.000
15	A	21	ALA	0	0.014	0.030	23.854	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	22	ARG	1	0.778	0.875	20.387	0.476	0.476	0.000	0.000	0.000	0.000
17	A	23	PHE	0	0.005	0.001	17.065	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.015	-0.004	14.975	0.063	0.063	0.000	0.000	0.000	0.000
19	A	25	LEU	0	0.013	0.005	9.553	-0.075	-0.075	0.000	0.000	0.000	0.000
20	A	26	ILE	0	-0.006	0.000	9.103	0.120	0.120	0.000	0.000	0.000	0.000
21	A	27	THR	0	-0.029	-0.055	6.083	-0.768	-0.768	0.000	0.000	0.000	0.000
22	A	28	ALA	0	0.014	-0.009	5.419	-1.562	-1.562	0.000	0.000	0.000	0.000
23	A	29	PHE	0	-0.028	-0.001	7.185	0.257	0.257	0.000	0.000	0.000	0.000
24	A	30	ASP	-1	-0.847	-0.918	8.507	0.129	0.129	0.000	0.000	0.000	0.000
25	A	31	ALA	0	0.011	-0.014	10.807	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	32	ALA	0	-0.053	-0.015	12.686	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.800	0.879	14.675	0.359	0.359	0.000	0.000	0.000	0.000
28	A	34	ASN	0	-0.017	0.002	14.950	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	35	GLU	-1	-0.783	-0.873	14.157	-0.473	-0.473	0.000	0.000	0.000	0.000
30	A	36	PHE	0	-0.028	-0.018	11.124	-0.064	-0.064	0.000	0.000	0.000	0.000
31	A	37	VAL	0	0.007	0.004	9.781	0.175	0.175	0.000	0.000	0.000	0.000
32	A	38	ILE	0	-0.043	-0.022	10.780	-0.321	-0.321	0.000	0.000	0.000	0.000
33	A	39	GLU	-1	-0.842	-0.897	9.702	-1.405	-1.405	0.000	0.000	0.000	0.000
34	A	40	TYR	0	0.009	-0.006	10.598	0.085	0.085	0.000	0.000	0.000	0.000
35	A	41	ASN	0	0.021	0.011	15.236	0.035	0.035	0.000	0.000	0.000	0.000
36	A	42	HIS	0	0.037	0.028	17.807	0.070	0.070	0.000	0.000	0.000	0.000
37	A	43	THR	0	-0.009	-0.018	20.398	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	44	PHE	0	-0.031	-0.013	22.045	0.026	0.026	0.000	0.000	0.000	0.000
39	A	45	PRO	0	0.072	0.039	26.207	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	46	SER	0	0.001	-0.018	28.214	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.038	-0.022	29.212	0.004	0.004	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.881	-0.929	28.777	-0.224	-0.224	0.000	0.000	0.000	0.000
43	A	49	PHE	0	-0.048	-0.029	25.466	0.001	0.001	0.000	0.000	0.000	0.000
44	A	50	GLY	0	0.022	0.022	29.321	0.002	0.002	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.018	-0.017	27.223	0.000	0.000	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.099	0.066	22.137	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	53	GLN	0	0.040	0.017	22.338	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	54	ASN	0	-0.015	-0.017	22.292	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.061	0.050	23.539	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	56	THR	0	-0.008	-0.018	17.752	-0.039	-0.039	0.000	0.000	0.000	0.000
51	A	57	ARG	1	0.891	0.936	18.641	0.254	0.254	0.000	0.000	0.000	0.000
52	A	58	HIS	0	-0.004	0.011	19.578	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	59	TYR	0	0.066	0.028	14.401	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.026	0.014	13.132	-0.021	-0.021	0.000	0.000	0.000	0.000
55	A	61	SER	0	-0.111	-0.063	15.523	0.022	0.022	0.000	0.000	0.000	0.000
56	A	62	THR	0	-0.064	-0.048	17.982	0.045	0.045	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.036	-0.014	12.941	0.011	0.011	0.000	0.000	0.000	0.000
58	A	64	PRO	0	0.018	0.015	12.503	-0.125	-0.125	0.000	0.000	0.000	0.000
59	A	65	HIS	0	-0.052	-0.021	10.854	0.127	0.127	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.006	0.000	6.637	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	67	LYS	1	0.958	0.980	7.955	0.443	0.443	0.000	0.000	0.000	0.000
62	A	68	PRO	0	0.004	0.018	7.534	-0.099	-0.099	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.032	0.005	7.417	0.525	0.525	0.000	0.000	0.000	0.000
64	A	70	ARG	1	0.820	0.913	7.174	3.254	3.254	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.025	0.004	10.898	-0.130	-0.130	0.000	0.000	0.000	0.000
66	A	72	CYS	0	-0.031	0.013	13.852	0.141	0.141	0.000	0.000	0.000	0.000
67	A	73	LEU	0	-0.037	-0.011	16.610	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	74	ALA	0	0.041	0.026	19.735	0.035	0.035	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.050	-0.039	22.174	0.015	0.015	0.000	0.000	0.000	0.000
70	A	76	ALA	0	0.031	0.022	25.563	0.016	0.016	0.000	0.000	0.000	0.000
71	A	77	GLY	0	-0.016	-0.026	28.782	0.021	0.021	0.000	0.000	0.000	0.000
72	A	78	PRO	0	-0.072	-0.024	30.067	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	79	ILE	0	0.042	0.014	25.647	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	80	LYS	1	0.910	0.952	29.761	0.209	0.209	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.015	0.004	30.767	0.004	0.004	0.000	0.000	0.000	0.000
76	A	82	GLY	0	0.039	0.022	26.972	0.005	0.005	0.000	0.000	0.000	0.000
77	A	83	GLN	0	0.017	0.017	27.861	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	84	VAL	0	0.004	0.007	25.791	0.000	0.000	0.000	0.000	0.000	0.000
79	A	85	HIS	0	-0.018	-0.039	29.178	0.009	0.009	0.000	0.000	0.000	0.000
80	A	86	LEU	0	0.043	0.027	27.518	0.007	0.007	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.007	-0.020	32.113	0.001	0.001	0.000	0.000	0.000	0.000
82	A	88	ASN	0	-0.028	-0.009	33.941	0.017	0.017	0.000	0.000	0.000	0.000
83	A	89	LEU	0	0.009	0.009	29.152	0.006	0.006	0.000	0.000	0.000	0.000
84	A	90	GLY	0	-0.019	0.010	33.042	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	TRP	0	-0.072	-0.038	25.611	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	92	HIS	0	0.021	0.008	30.539	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	93	PHE	0	-0.025	-0.006	23.527	0.002	0.002	0.000	0.000	0.000	0.000
88	A	94	SER	0	0.038	0.031	27.125	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	95	VAL	0	0.021	-0.002	21.998	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	96	SER	0	0.027	0.009	22.270	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	97	GLU	-1	-0.833	-0.924	22.759	-0.267	-0.267	0.000	0.000	0.000	0.000
92	A	98	PHE	0	0.009	-0.003	18.595	0.004	0.004	0.000	0.000	0.000	0.000
93	A	99	LYS	1	0.892	0.954	16.689	0.519	0.519	0.000	0.000	0.000	0.000
94	A	100	GLN	0	-0.023	-0.010	18.104	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	101	ALA	0	-0.055	-0.029	19.649	0.011	0.011	0.000	0.000	0.000	0.000
96	A	102	PHE	0	-0.070	-0.030	15.704	0.035	0.035	0.000	0.000	0.000	0.000
97	A	103	SER	0	-0.074	-0.029	14.875	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	104	PHE	0	0.003	0.014	12.717	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	105	LEU	0	0.012	0.000	10.259	0.136	0.136	0.000	0.000	0.000	0.000
100	A	106	GLN	0	-0.023	-0.027	12.410	0.201	0.201	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.028	-0.014	14.239	-0.106	-0.106	0.000	0.000	0.000	0.000
102	A	108	GLU	-1	-0.883	-0.924	16.950	-0.537	-0.537	0.000	0.000	0.000	0.000
103	A	109	VAL	0	-0.028	-0.028	19.061	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	110	ILE	0	0.037	0.015	20.524	0.049	0.049	0.000	0.000	0.000	0.000
105	A	111	ASN	0	0.004	-0.002	23.581	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	112	ASP	-1	-0.824	-0.922	25.164	-0.337	-0.337	0.000	0.000	0.000	0.000
107	A	113	PHE	0	0.034	0.008	25.792	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	114	ALA	0	-0.003	0.007	25.376	0.005	0.005	0.000	0.000	0.000	0.000
109	A	115	ALA	0	-0.005	-0.001	21.605	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	116	PHE	0	-0.008	-0.005	22.494	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.003	-0.002	24.749	0.002	0.002	0.000	0.000	0.000	0.000
112	A	118	TYR	0	0.024	-0.012	20.054	0.014	0.014	0.000	0.000	0.000	0.000
113	A	119	ALA	0	0.006	-0.009	20.181	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	120	ALA	0	-0.020	0.007	21.252	0.004	0.004	0.000	0.000	0.000	0.000
115	A	121	PRO	0	-0.010	-0.008	20.537	0.020	0.020	0.000	0.000	0.000	0.000
116	A	122	TYR	0	-0.042	-0.011	16.152	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	123	LEU	0	-0.050	-0.011	19.262	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	124	ASP	-1	-0.780	-0.892	21.141	-0.298	-0.298	0.000	0.000	0.000	0.000
119	A	125	SER	0	0.019	0.007	22.225	0.027	0.027	0.000	0.000	0.000	0.000
120	A	126	ASN	0	-0.087	-0.042	24.199	0.027	0.027	0.000	0.000	0.000	0.000
121	A	127	GLN	0	-0.080	-0.053	22.642	0.004	0.004	0.000	0.000	0.000	0.000
122	A	128	ASN	0	-0.023	-0.019	25.180	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	129	VAL	0	0.030	0.022	28.975	0.016	0.016	0.000	0.000	0.000	0.000
124	A	130	VAL	0	0.000	0.007	32.017	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	131	ILE	0	-0.023	-0.004	33.950	0.007	0.007	0.000	0.000	0.000	0.000
126	A	132	LYS	1	0.778	0.870	36.298	0.124	0.124	0.000	0.000	0.000	0.000
127	A	133	ALA	0	0.039	0.033	35.440	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	134	GLY	0	0.070	-0.004	34.302	0.003	0.003	0.000	0.000	0.000	0.000
129	A	135	GLN	0	-0.106	-0.045	32.770	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	136	ALA	0	0.058	0.042	29.068	0.003	0.003	0.000	0.000	0.000	0.000
131	A	137	ASP	-1	-0.825	-0.892	30.449	-0.114	-0.114	0.000	0.000	0.000	0.000
132	A	138	GLU	-1	-0.837	-0.918	23.029	-0.230	-0.230	0.000	0.000	0.000	0.000
133	A	139	ASN	0	-0.111	-0.056	26.238	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	140	SER	0	-0.013	-0.021	28.309	0.004	0.004	0.000	0.000	0.000	0.000
135	A	141	ASN	0	-0.040	-0.029	29.096	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	142	ILE	0	-0.007	0.020	25.728	0.009	0.009	0.000	0.000	0.000	0.000
137	A	143	ALA	0	0.002	0.006	29.860	-0.011	-0.011	0.000	0.000	0.000	0.000
138	A	144	VAL	0	-0.013	-0.001	27.531	0.000	0.000	0.000	0.000	0.000	0.000
139	A	145	MET	0	0.021	0.015	30.990	0.011	0.011	0.000	0.000	0.000	0.000
140	A	146	GLY	0	0.047	0.013	32.960	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	147	PRO	0	-0.004	0.015	34.021	0.001	0.001	0.000	0.000	0.000	0.000
142	A	148	GLY	0	0.006	-0.009	35.565	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.007	-0.014	36.290	0.010	0.010	0.000	0.000	0.000	0.000
144	A	150	GLY	0	0.064	0.038	36.981	0.011	0.011	0.000	0.000	0.000	0.000
145	A	151	PHE	0	-0.058	-0.031	37.244	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.020	0.021	33.539	0.002	0.002	0.000	0.000	0.000	0.000
147	A	153	ALA	0	-0.001	-0.024	33.598	0.005	0.005	0.000	0.000	0.000	0.000
148	A	154	ALA	0	-0.022	0.009	29.432	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	155	CYS	0	-0.009	0.005	30.373	0.009	0.009	0.000	0.000	0.000	0.000
150	A	156	LEU	0	0.013	0.029	23.626	-0.010	-0.010	0.000	0.000	0.000	0.000
151	A	157	VAL	0	-0.011	-0.017	27.507	0.021	0.021	0.000	0.000	0.000	0.000
152	A	158	ARG	1	0.825	0.894	23.760	0.205	0.205	0.000	0.000	0.000	0.000
153	A	159	THR	0	0.011	0.002	27.467	0.021	0.021	0.000	0.000	0.000	0.000
154	A	160	ALA	0	0.008	0.005	27.264	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	161	GLN	0	-0.038	-0.028	28.216	0.012	0.012	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.040	-0.011	25.145	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	163	SER	0	0.048	0.022	23.211	0.010	0.010	0.000	0.000	0.000	0.000
158	A	164	ALA	0	-0.014	0.002	25.262	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	165	VAL	0	0.017	0.019	24.260	0.013	0.013	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.038	-0.001	27.096	0.006	0.006	0.000	0.000	0.000	0.000
161	A	167	SER	0	0.023	-0.001	29.058	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	168	SER	0	-0.043	-0.042	31.315	0.019	0.019	0.000	0.000	0.000	0.000
163	A	169	GLU	-1	-0.837	-0.928	34.940	-0.192	-0.192	0.000	0.000	0.000	0.000
164	A	170	GLY	0	0.018	0.008	37.125	0.011	0.011	0.000	0.000	0.000	0.000
165	A	171	GLY	0	0.036	0.020	38.297	0.008	0.008	0.000	0.000	0.000	0.000
166	A	172	HIS	1	0.776	0.858	39.288	0.170	0.170	0.000	0.000	0.000	0.000
167	A	173	ILE	0	0.018	0.029	41.989	0.008	0.008	0.000	0.000	0.000	0.000
168	A	174	SER	0	0.005	-0.013	44.525	0.000	0.000	0.000	0.000	0.000	0.000
169	A	175	LEU	0	-0.020	0.005	46.222	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	176	ALA	0	0.011	0.007	48.215	0.005	0.005	0.000	0.000	0.000	0.000
171	A	177	ALA	0	-0.031	-0.019	50.168	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.018	-0.008	49.698	0.001	0.001	0.000	0.000	0.000	0.000
173	A	179	THR	0	-0.003	-0.012	53.021	0.005	0.005	0.000	0.000	0.000	0.000
174	A	180	ASP	-1	-0.822	-0.925	55.516	-0.065	-0.065	0.000	0.000	0.000	0.000
175	A	181	LEU	0	-0.048	-0.024	54.834	0.001	0.001	0.000	0.000	0.000	0.000
176	A	182	ASP	-1	-0.669	-0.786	52.006	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	183	ALA	0	0.027	-0.001	54.237	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	184	LYS	1	0.873	0.933	56.941	0.068	0.068	0.000	0.000	0.000	0.000
179	A	185	LEU	0	0.029	0.018	52.994	0.000	0.000	0.000	0.000	0.000	0.000
180	A	186	LEU	0	-0.030	-0.004	51.443	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	187	ILE	0	-0.065	-0.022	55.040	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	188	GLU	-1	-0.784	-0.881	57.189	-0.071	-0.071	0.000	0.000	0.000	0.000
183	A	189	LEU	0	0.006	0.002	50.995	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	190	ARG	1	0.929	0.962	54.090	0.083	0.083	0.000	0.000	0.000	0.000
185	A	191	LYS	1	0.738	0.862	55.819	0.071	0.071	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.875	-0.929	54.172	-0.082	-0.082	0.000	0.000	0.000	0.000
187	A	193	HIS	0	-0.045	-0.016	49.487	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	194	PRO	0	0.007	0.003	53.010	0.001	0.001	0.000	0.000	0.000	0.000
189	A	195	HIS	0	-0.074	-0.039	46.483	0.006	0.006	0.000	0.000	0.000	0.000
190	A	196	VAL	0	0.007	0.011	49.669	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	197	SER	0	-0.004	0.000	44.795	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	198	LEU	0	0.046	0.008	40.928	0.002	0.002	0.000	0.000	0.000	0.000
193	A	199	GLU	-1	-0.781	-0.864	39.703	-0.166	-0.166	0.000	0.000	0.000	0.000
194	A	200	THR	0	-0.040	0.010	42.785	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	201	VAL	0	0.030	0.019	45.455	0.004	0.004	0.000	0.000	0.000	0.000
196	A	202	PHE	0	-0.015	-0.007	41.150	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	203	SER	0	0.024	-0.004	40.167	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	204	GLY	0	0.002	-0.006	40.419	0.006	0.006	0.000	0.000	0.000	0.000
199	A	205	PRO	0	-0.013	-0.021	41.665	0.007	0.007	0.000	0.000	0.000	0.000
200	A	206	GLY	0	0.046	0.029	44.024	0.007	0.007	0.000	0.000	0.000	0.000
201	A	207	ILE	0	0.008	0.009	42.672	0.007	0.007	0.000	0.000	0.000	0.000
202	A	208	ALA	0	0.022	0.007	46.526	0.006	0.006	0.000	0.000	0.000	0.000
203	A	209	HIS	0	-0.079	-0.042	46.936	0.007	0.007	0.000	0.000	0.000	0.000
204	A	210	LEU	0	0.000	0.001	48.229	0.005	0.005	0.000	0.000	0.000	0.000
205	A	211	TYR	0	0.042	0.015	50.689	0.006	0.006	0.000	0.000	0.000	0.000
206	A	212	LYS	1	0.850	0.919	52.570	0.087	0.087	0.000	0.000	0.000	0.000
207	A	213	ALA	0	0.004	0.007	53.910	0.004	0.004	0.000	0.000	0.000	0.000
208	A	214	MET	0	0.024	0.000	53.154	0.004	0.004	0.000	0.000	0.000	0.000
209	A	215	ALA	0	-0.030	-0.004	56.104	0.004	0.004	0.000	0.000	0.000	0.000
210	A	216	ALA	0	0.016	0.018	58.498	0.003	0.003	0.000	0.000	0.000	0.000
211	A	217	VAL	0	-0.039	-0.026	58.305	0.003	0.003	0.000	0.000	0.000	0.000
212	A	218	ASN	0	-0.088	-0.057	58.363	0.004	0.004	0.000	0.000	0.000	0.000
213	A	219	GLY	0	-0.016	0.014	61.842	0.002	0.002	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.036	-0.024	60.595	0.002	0.002	0.000	0.000	0.000	0.000
215	A	221	THR	0	-0.027	-0.011	61.548	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.009	0.002	56.732	0.000	0.000	0.000	0.000	0.000	0.000
217	A	223	LYS	1	0.969	0.986	56.302	0.077	0.077	0.000	0.000	0.000	0.000
218	A	224	HIS	0	0.003	-0.010	51.561	0.000	0.000	0.000	0.000	0.000	0.000
219	A	225	LEU	0	-0.015	0.006	51.379	0.000	0.000	0.000	0.000	0.000	0.000
220	A	226	ASP	-1	-0.796	-0.889	46.400	-0.122	-0.122	0.000	0.000	0.000	0.000
221	A	227	ALA	0	0.049	0.004	43.689	0.003	0.003	0.000	0.000	0.000	0.000
222	A	228	ALA	0	0.018	0.013	43.456	0.001	0.001	0.000	0.000	0.000	0.000
223	A	229	GLN	0	-0.061	-0.044	45.146	0.008	0.008	0.000	0.000	0.000	0.000
224	A	230	ILE	0	-0.010	-0.007	48.197	0.004	0.004	0.000	0.000	0.000	0.000
225	A	231	SER	0	-0.013	-0.019	44.256	0.005	0.005	0.000	0.000	0.000	0.000
226	A	232	ASN	0	-0.022	-0.020	46.301	0.001	0.001	0.000	0.000	0.000	0.000
227	A	233	LEU	0	0.024	0.003	48.807	0.003	0.003	0.000	0.000	0.000	0.000
228	A	234	ALA	0	-0.061	-0.011	49.706	0.004	0.004	0.000	0.000	0.000	0.000
229	A	235	ASN	0	-0.022	-0.015	46.218	0.004	0.004	0.000	0.000	0.000	0.000
230	A	236	THR	0	-0.076	-0.062	50.625	0.002	0.002	0.000	0.000	0.000	0.000
231	A	237	GLY	0	0.014	0.015	53.597	0.004	0.004	0.000	0.000	0.000	0.000
232	A	238	GLU	-1	-0.899	-0.915	55.273	-0.075	-0.075	0.000	0.000	0.000	0.000
233	A	239	CYS	0	-0.131	-0.044	51.523	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	240	GLU	-1	-0.872	-0.926	54.994	-0.070	-0.070	0.000	0.000	0.000	0.000
235	A	241	VAL	0	0.025	0.003	55.687	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	243	ASP	-1	-0.752	-0.864	51.038	-0.095	-0.095	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.014	0.010	51.238	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	245	THR	0	-0.045	-0.043	49.383	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	246	LEU	0	0.003	-0.001	45.644	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	247	ASN	0	0.040	0.036	46.914	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	248	GLN	0	0.020	0.015	48.421	0.000	0.000	0.000	0.000	0.000	0.000
242	A	249	PHE	0	-0.036	-0.026	41.302	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	250	CYS	0	-0.039	-0.019	43.809	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	251	ASP	-1	-0.809	-0.912	44.554	-0.097	-0.097	0.000	0.000	0.000	0.000
245	A	252	TRP	0	-0.047	-0.049	46.583	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	253	LEU	0	0.028	0.003	39.268	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	254	GLY	0	0.049	0.024	42.036	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	255	SER	0	-0.019	-0.002	43.125	0.000	0.000	0.000	0.000	0.000	0.000
249	A	256	ALA	0	0.014	0.020	42.473	0.000	0.000	0.000	0.000	0.000	0.000
250	A	257	ALA	0	0.017	-0.001	38.651	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	258	GLY	0	0.046	0.018	39.431	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	259	ASP	-1	-0.839	-0.915	41.549	-0.108	-0.108	0.000	0.000	0.000	0.000
253	A	260	LEU	0	-0.022	-0.014	37.279	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	261	ALA	0	0.001	0.005	36.945	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	262	LEU	0	-0.030	-0.008	37.904	0.001	0.001	0.000	0.000	0.000	0.000
256	A	263	ALA	0	-0.047	-0.019	39.522	0.001	0.001	0.000	0.000	0.000	0.000
257	A	264	TYR	0	-0.035	-0.035	34.396	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	265	GLY	0	0.037	0.031	34.924	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	266	ALA	0	-0.041	-0.018	33.458	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	267	LEU	0	0.004	-0.010	34.038	0.000	0.000	0.000	0.000	0.000	0.000
261	A	268	GLY	0	0.027	0.031	29.779	0.006	0.006	0.000	0.000	0.000	0.000
262	A	269	GLY	0	-0.037	-0.022	29.441	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	270	LEU	0	-0.036	-0.020	31.652	-0.009	-0.009	0.000	0.000	0.000	0.000
264	A	271	PHE	0	0.021	0.003	26.988	0.002	0.002	0.000	0.000	0.000	0.000
265	A	272	ILE	0	-0.019	-0.020	31.416	0.000	0.000	0.000	0.000	0.000	0.000
266	A	273	GLY	0	0.043	0.021	30.392	-0.006	-0.006	0.000	0.000	0.000	0.000
267	A	274	GLY	0	-0.010	-0.009	30.580	0.016	0.016	0.000	0.000	0.000	0.000
268	A	275	GLY	0	0.022	0.001	32.346	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	276	ILE	0	-0.034	-0.018	33.797	0.008	0.008	0.000	0.000	0.000	0.000
270	A	277	LEU	0	0.066	0.021	36.226	0.007	0.007	0.000	0.000	0.000	0.000
271	A	278	PRO	0	0.044	0.034	32.508	0.011	0.011	0.000	0.000	0.000	0.000
272	A	279	ARG	1	0.873	0.944	33.925	0.203	0.203	0.000	0.000	0.000	0.000
273	A	280	MET	0	-0.038	-0.019	38.126	0.008	0.008	0.000	0.000	0.000	0.000
274	A	281	GLN	0	0.050	0.036	35.833	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	282	SER	0	0.029	-0.003	39.290	0.001	0.001	0.000	0.000	0.000	0.000
276	A	283	ARG	1	0.854	0.898	42.360	0.106	0.106	0.000	0.000	0.000	0.000
277	A	284	LEU	0	0.002	-0.006	38.502	0.004	0.004	0.000	0.000	0.000	0.000
278	A	285	LEU	0	-0.043	-0.008	38.152	0.003	0.003	0.000	0.000	0.000	0.000
279	A	286	GLU	-1	-0.940	-0.953	42.212	-0.086	-0.086	0.000	0.000	0.000	0.000
280	A	287	SER	0	-0.084	-0.034	44.355	0.004	0.004	0.000	0.000	0.000	0.000
281	A	288	ARG	1	0.853	0.902	46.506	0.079	0.079	0.000	0.000	0.000	0.000
282	A	289	PHE	0	0.023	0.021	39.035	0.000	0.000	0.000	0.000	0.000	0.000
283	A	290	VAL	0	0.039	0.000	40.964	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	291	GLU	-1	-0.876	-0.911	43.413	-0.077	-0.077	0.000	0.000	0.000	0.000
285	A	292	ARG	1	0.806	0.856	46.597	0.096	0.096	0.000	0.000	0.000	0.000
286	A	293	PHE	0	-0.003	0.017	37.916	0.001	0.001	0.000	0.000	0.000	0.000
287	A	294	SER	0	-0.003	-0.014	42.974	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	295	GLN	0	-0.057	-0.010	44.640	0.005	0.005	0.000	0.000	0.000	0.000
289	A	296	LYS	1	0.791	0.881	44.604	0.104	0.104	0.000	0.000	0.000	0.000
290	A	297	GLY	0	0.057	0.030	48.003	0.001	0.001	0.000	0.000	0.000	0.000
291	A	298	ILE	0	0.010	0.003	48.686	0.000	0.000	0.000	0.000	0.000	0.000
292	A	299	MET	0	-0.009	0.011	44.385	0.000	0.000	0.000	0.000	0.000	0.000
293	A	300	SER	0	-0.010	-0.024	44.494	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	301	GLN	0	-0.018	-0.013	42.942	0.000	0.000	0.000	0.000	0.000	0.000
295	A	302	TYR	0	0.025	0.011	38.087	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	303	ASN	0	0.015	-0.001	39.906	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	304	GLY	0	-0.003	-0.005	40.084	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	305	GLN	0	-0.019	-0.002	37.583	0.004	0.004	0.000	0.000	0.000	0.000
299	A	306	VAL	0	0.012	0.020	34.822	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	307	PRO	0	-0.039	0.018	31.830	0.003	0.003	0.000	0.000	0.000	0.000
301	A	308	VAL	0	-0.002	-0.008	33.726	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	309	THR	0	0.021	0.010	29.063	0.009	0.009	0.000	0.000	0.000	0.000
303	A	310	LEU	0	-0.030	-0.019	32.322	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	311	VAL	0	-0.012	-0.026	26.906	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	312	THR	0	-0.054	-0.039	28.705	0.010	0.010	0.000	0.000	0.000	0.000
306	A	313	GLN	0	0.084	0.072	21.381	0.025	0.025	0.000	0.000	0.000	0.000
307	A	314	ASP	-1	-0.867	-0.934	24.325	-0.332	-0.332	0.000	0.000	0.000	0.000
308	A	315	ASN	0	-0.017	-0.013	18.594	0.035	0.035	0.000	0.000	0.000	0.000
309	A	316	ILE	0	0.050	0.035	20.305	-0.060	-0.060	0.000	0.000	0.000	0.000
310	A	317	PRO	0	0.024	0.012	21.165	-0.039	-0.039	0.000	0.000	0.000	0.000
311	A	318	LEU	0	-0.018	-0.011	16.924	-0.034	-0.034	0.000	0.000	0.000	0.000
312	A	319	ILE	0	0.027	0.022	16.535	-0.118	-0.118	0.000	0.000	0.000	0.000
313	A	320	GLY	0	0.030	0.018	17.060	-0.049	-0.049	0.000	0.000	0.000	0.000
314	A	321	ALA	0	-0.011	-0.030	17.011	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	322	ALA	0	-0.018	-0.009	12.891	-0.076	-0.076	0.000	0.000	0.000	0.000
316	A	323	ALA	0	-0.003	0.002	13.981	-0.079	-0.079	0.000	0.000	0.000	0.000
317	A	324	CYS	0	-0.054	-0.026	16.234	0.046	0.046	0.000	0.000	0.000	0.000
318	A	325	LEU	0	-0.027	0.000	11.484	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	326	HIS	0	-0.018	-0.010	8.726	-0.408	-0.408	0.000	0.000	0.000	0.000
320	A	327	ASN	0	-0.036	-0.024	12.887	0.017	0.017	0.000	0.000	0.000	0.000
321	A	328	SER	0	-0.044	0.001	15.691	0.107	0.107	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)