FMO DATABASE

FMODB ID: MVGKZ

Calculation Name: 2PGE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PGE

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ARP5

Base Structure: X-ray

Registration Date: 2023-09-20

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	359
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5734814.147121
FMO2-HF: Nuclear repulsion	5596101.170672
FMO2-HF: Total energy	-138712.97645
FMO2-MP2: Total energy	-139120.358735

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-6.124	-1.841	0.036	-2.154	-2.166	-0.005

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.035

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	5	MET	0	-0.055	-0.014	3.796	-1.778	0.096	-0.027	-1.098	-0.749	0.001
4	A	6	GLU	-1	-0.995	-0.999	6.675	0.483	0.483	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.004	0.014	9.471	-0.060	-0.060	0.000	0.000	0.000	0.000
6	A	8	SER	0	-0.042	-0.019	13.001	0.037	0.037	0.000	0.000	0.000	0.000
7	A	9	TYR	0	-0.047	-0.074	15.671	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.939	0.971	19.396	0.012	0.012	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.796	0.892	22.799	0.020	0.020	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.054	-0.040	25.750	0.006	0.006	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.763	-0.855	28.862	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.005	0.013	31.678	0.002	0.002	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.017	-0.024	34.259	0.000	0.000	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.008	0.001	37.636	0.000	0.000	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.917	0.952	40.743	0.015	0.015	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.970	0.998	43.219	0.008	0.008	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.003	-0.016	43.646	0.000	0.000	0.000	0.000	0.000	0.000
18	A	27	LEU	0	-0.051	-0.008	39.642	0.000	0.000	0.000	0.000	0.000	0.000
19	A	28	THR	0	0.045	0.014	40.204	0.000	0.000	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.024	-0.014	35.156	0.000	0.000	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.881	0.951	32.767	0.030	0.030	0.000	0.000	0.000	0.000
22	A	31	PRO	0	0.004	0.007	30.424	0.000	0.000	0.000	0.000	0.000	0.000
23	A	32	THR	0	-0.050	-0.013	28.585	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	33	TRP	0	0.060	0.016	23.100	0.003	0.003	0.000	0.000	0.000	0.000
25	A	34	PHE	0	-0.018	0.001	23.442	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	35	VAL	0	0.006	-0.008	17.925	0.006	0.006	0.000	0.000	0.000	0.000
27	A	36	ARG	1	0.883	0.953	15.539	0.062	0.062	0.000	0.000	0.000	0.000
28	A	37	LEU	0	-0.012	0.002	13.395	0.002	0.002	0.000	0.000	0.000	0.000
29	A	38	ASP	-1	-0.819	-0.922	11.271	-0.071	-0.071	0.000	0.000	0.000	0.000
30	A	39	ILE	0	0.007	-0.021	7.754	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	40	ASP	-1	-0.827	-0.904	8.146	-0.666	-0.666	0.000	0.000	0.000	0.000
32	A	41	GLY	0	-0.038	-0.015	9.856	0.061	0.061	0.000	0.000	0.000	0.000
33	A	42	HIS	0	0.000	0.019	12.509	0.053	0.053	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.061	0.006	13.361	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	44	GLY	0	-0.033	-0.001	15.652	0.006	0.006	0.000	0.000	0.000	0.000
36	A	45	GLN	0	-0.079	-0.068	17.863	0.003	0.003	0.000	0.000	0.000	0.000
37	A	46	GLY	0	0.042	0.018	20.632	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	47	GLU	-1	-0.797	-0.887	22.583	-0.033	-0.033	0.000	0.000	0.000	0.000
39	A	48	VAL	0	-0.011	0.009	22.972	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	49	SER	0	-0.006	-0.014	25.861	0.006	0.006	0.000	0.000	0.000	0.000
41	A	50	LEU	0	0.019	0.011	28.390	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	51	ILE	0	0.020	0.003	31.647	0.003	0.003	0.000	0.000	0.000	0.000
43	A	52	PRO	0	0.021	0.005	34.850	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	53	GLY	0	-0.015	-0.014	36.361	0.001	0.001	0.000	0.000	0.000	0.000
45	A	54	LEU	0	-0.039	-0.009	36.947	0.001	0.001	0.000	0.000	0.000	0.000
46	A	55	SER	0	-0.001	-0.011	31.780	0.000	0.000	0.000	0.000	0.000	0.000
47	A	56	LEU	0	0.010	0.008	30.973	0.001	0.001	0.000	0.000	0.000	0.000
48	A	57	ASP	-1	-0.791	-0.897	26.971	-0.054	-0.054	0.000	0.000	0.000	0.000
49	A	58	PRO	0	-0.022	0.003	27.661	0.003	0.003	0.000	0.000	0.000	0.000
50	A	59	GLU	-1	-0.824	-0.928	28.012	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	60	GLU	-1	-0.933	-0.974	27.981	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	61	GLN	0	-0.063	-0.041	24.782	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.028	0.032	23.270	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	63	GLY	0	-0.003	0.001	21.790	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	64	ARG	1	0.997	0.992	19.045	0.077	0.077	0.000	0.000	0.000	0.000
56	A	65	GLU	-1	-0.904	-0.954	18.719	-0.113	-0.113	0.000	0.000	0.000	0.000
57	A	66	LEU	0	-0.006	0.002	17.487	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	67	ASP	-1	-0.860	-0.903	15.674	-0.052	-0.052	0.000	0.000	0.000	0.000
59	A	68	LEU	0	-0.112	-0.067	14.185	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	69	LEU	0	0.018	0.025	12.718	-0.056	-0.056	0.000	0.000	0.000	0.000
61	A	70	ALA	0	0.046	0.022	11.489	-0.067	-0.067	0.000	0.000	0.000	0.000
62	A	71	ARG	1	0.866	0.927	9.543	0.096	0.096	0.000	0.000	0.000	0.000
63	A	72	ARG	1	0.960	0.987	8.280	0.135	0.135	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.034	0.010	7.225	-0.253	-0.253	0.000	0.000	0.000	0.000
65	A	74	ARG	1	0.955	0.990	5.022	-0.556	-0.556	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.076	-0.048	3.403	-0.969	-0.407	0.029	-0.273	-0.318	-0.002
67	A	76	GLU	-1	-0.966	-0.964	3.296	-3.538	-2.503	0.023	-0.555	-0.503	-0.004
68	A	77	GLU	-1	-0.874	-0.940	3.973	0.914	1.534	0.011	-0.184	-0.447	0.000
69	A	78	PRO	0	0.006	0.023	4.507	-0.523	-0.331	0.000	-0.044	-0.149	0.000
70	A	79	ILE	0	-0.020	-0.027	7.747	-0.064	-0.064	0.000	0.000	0.000	0.000
71	A	80	ARG	1	0.988	0.996	9.849	0.059	0.059	0.000	0.000	0.000	0.000
72	A	81	LEU	0	0.001	0.005	11.115	0.004	0.004	0.000	0.000	0.000	0.000
73	A	82	ARG	1	0.883	0.920	5.125	1.157	1.157	0.000	0.000	0.000	0.000
74	A	83	GLN	0	-0.041	-0.002	12.283	0.021	0.021	0.000	0.000	0.000	0.000
75	A	84	PHE	0	0.032	0.011	15.167	0.009	0.009	0.000	0.000	0.000	0.000
76	A	85	LEU	0	-0.016	-0.018	13.118	0.010	0.010	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.028	-0.005	16.318	0.012	0.012	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.962	-0.993	17.955	-0.044	-0.044	0.000	0.000	0.000	0.000
79	A	88	ARG	1	0.809	0.886	20.306	0.071	0.071	0.000	0.000	0.000	0.000
80	A	89	GLY	0	0.016	0.020	21.117	0.002	0.002	0.000	0.000	0.000	0.000
81	A	90	GLY	0	-0.050	-0.014	21.835	0.004	0.004	0.000	0.000	0.000	0.000
82	A	91	ALA	0	0.028	-0.001	25.539	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	ASP	-1	-0.909	-0.941	27.105	-0.041	-0.041	0.000	0.000	0.000	0.000
84	A	93	PHE	0	-0.093	-0.058	28.775	0.004	0.004	0.000	0.000	0.000	0.000
85	A	94	SER	0	-0.018	-0.011	26.779	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.876	-0.913	28.863	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	96	TYR	0	0.102	0.020	26.469	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	97	ARG	1	0.931	0.974	28.166	0.033	0.033	0.000	0.000	0.000	0.000
89	A	98	SER	0	0.009	0.014	26.298	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	99	VAL	0	0.041	0.024	23.062	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.024	-0.019	23.463	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	101	THR	0	-0.014	-0.007	24.230	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	102	ASP	-1	-0.849	-0.912	20.552	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	103	ILE	0	-0.031	-0.012	19.574	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	104	ALA	0	-0.008	-0.004	19.547	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	105	GLY	0	0.022	0.005	19.797	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	106	ILE	0	-0.023	-0.008	14.182	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	107	LEU	0	0.019	0.021	15.584	-0.020	-0.020	0.000	0.000	0.000	0.000
99	A	108	ASP	-1	-0.848	-0.912	17.614	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	109	SER	0	-0.134	-0.076	13.958	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	110	TRP	0	0.005	-0.012	10.940	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	111	GLN	0	-0.072	-0.047	14.124	0.004	0.004	0.000	0.000	0.000	0.000
103	A	112	VAL	0	0.023	0.016	16.611	0.007	0.007	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.006	0.000	19.010	0.011	0.011	0.000	0.000	0.000	0.000
105	A	114	THR	0	0.006	0.013	19.814	0.007	0.007	0.000	0.000	0.000	0.000
106	A	115	ASP	-1	-0.867	-0.941	22.775	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	116	GLY	0	-0.031	-0.022	25.616	0.005	0.005	0.000	0.000	0.000	0.000
108	A	117	ARG	1	0.886	0.949	26.353	0.059	0.059	0.000	0.000	0.000	0.000
109	A	118	PHE	0	-0.025	-0.007	23.768	0.002	0.002	0.000	0.000	0.000	0.000
110	A	119	PRO	0	0.054	0.014	24.879	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.061	0.022	26.615	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	121	LEU	0	-0.025	-0.009	19.900	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	122	ARG	1	0.834	0.910	21.448	0.080	0.080	0.000	0.000	0.000	0.000
114	A	123	PHE	0	0.017	0.012	22.796	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	124	ALA	0	0.005	0.002	22.484	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	125	LEU	0	0.024	-0.007	16.791	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	126	GLU	-1	-0.766	-0.869	19.719	-0.078	-0.078	0.000	0.000	0.000	0.000
118	A	127	MET	0	-0.052	-0.010	22.078	0.000	0.000	0.000	0.000	0.000	0.000
119	A	128	ALA	0	0.020	0.006	17.922	0.000	0.000	0.000	0.000	0.000	0.000
120	A	129	LEU	0	-0.004	-0.012	15.408	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	130	LEU	0	-0.028	-0.009	18.665	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	131	ASP	-1	-0.788	-0.878	20.627	-0.074	-0.074	0.000	0.000	0.000	0.000
123	A	132	LEU	0	-0.022	-0.005	13.585	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	133	LEU	0	-0.070	-0.028	17.880	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	134	SER	0	-0.024	-0.017	19.387	0.001	0.001	0.000	0.000	0.000	0.000
126	A	135	GLY	0	0.016	0.002	19.870	0.009	0.009	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.001	0.016	19.848	0.002	0.002	0.000	0.000	0.000	0.000
128	A	137	ARG	1	0.728	0.849	20.658	0.070	0.070	0.000	0.000	0.000	0.000
129	A	138	GLN	0	-0.038	-0.014	23.730	0.008	0.008	0.000	0.000	0.000	0.000
130	A	139	GLU	-1	-0.859	-0.915	25.095	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	140	TRP	0	-0.022	0.002	23.475	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	141	PHE	0	0.005	-0.015	26.161	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	142	ALA	0	0.025	0.022	29.011	0.004	0.004	0.000	0.000	0.000	0.000
134	A	143	SER	0	-0.032	-0.033	30.606	0.002	0.002	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.793	-0.908	34.365	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	145	PHE	0	-0.079	-0.022	34.583	0.001	0.001	0.000	0.000	0.000	0.000
137	A	146	THR	0	0.025	0.009	31.130	0.001	0.001	0.000	0.000	0.000	0.000
138	A	147	ARG	1	0.870	0.945	33.339	0.034	0.034	0.000	0.000	0.000	0.000
139	A	148	GLY	0	-0.009	-0.007	36.101	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	GLU	-1	-0.917	-0.963	38.901	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	150	LYS	1	0.883	0.941	40.264	0.026	0.026	0.000	0.000	0.000	0.000
142	A	151	ARG	1	0.865	0.943	40.560	0.018	0.018	0.000	0.000	0.000	0.000
143	A	152	ILE	0	-0.015	-0.003	37.835	0.000	0.000	0.000	0.000	0.000	0.000
144	A	153	PRO	0	0.025	0.046	42.398	0.001	0.001	0.000	0.000	0.000	0.000
145	A	154	VAL	0	-0.011	-0.012	42.223	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	155	ASN	0	-0.008	0.003	45.298	0.000	0.000	0.000	0.000	0.000	0.000
147	A	156	GLY	0	0.036	0.017	46.450	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	157	LEU	0	-0.065	-0.041	45.359	0.000	0.000	0.000	0.000	0.000	0.000
149	A	158	ILE	0	0.031	0.022	49.477	0.001	0.001	0.000	0.000	0.000	0.000
150	A	159	TRP	0	-0.017	-0.015	47.270	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	160	MET	0	0.016	0.007	53.778	0.001	0.001	0.000	0.000	0.000	0.000
152	A	161	GLY	0	-0.002	-0.012	56.790	0.000	0.000	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.897	-0.961	59.314	-0.008	-0.008	0.000	0.000	0.000	0.000
154	A	163	ALA	0	0.035	0.013	62.230	0.000	0.000	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.032	0.017	63.873	0.000	0.000	0.000	0.000	0.000	0.000
156	A	165	PHE	0	0.018	0.017	56.532	0.000	0.000	0.000	0.000	0.000	0.000
157	A	166	MET	0	-0.064	-0.011	58.400	0.000	0.000	0.000	0.000	0.000	0.000
158	A	167	GLN	0	-0.022	0.004	59.481	0.000	0.000	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.865	-0.931	59.453	-0.010	-0.010	0.000	0.000	0.000	0.000
160	A	169	GLN	0	-0.073	-0.050	54.715	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	170	ILE	0	-0.031	-0.012	56.050	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.879	-0.943	57.540	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.013	-0.001	55.256	0.000	0.000	0.000	0.000	0.000	0.000
164	A	173	LYS	1	0.905	0.946	49.375	0.014	0.014	0.000	0.000	0.000	0.000
165	A	174	LEU	0	-0.015	-0.001	53.897	0.000	0.000	0.000	0.000	0.000	0.000
166	A	175	ALA	0	-0.028	0.001	56.334	0.000	0.000	0.000	0.000	0.000	0.000
167	A	176	GLU	-1	-0.983	-0.998	50.521	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	177	GLY	0	-0.043	-0.019	51.592	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	178	TYR	0	-0.071	-0.023	46.959	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	179	GLY	0	0.074	0.038	52.038	0.001	0.001	0.000	0.000	0.000	0.000
171	A	180	CYS	0	-0.092	-0.052	50.484	0.000	0.000	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.006	-0.001	50.928	0.000	0.000	0.000	0.000	0.000	0.000
173	A	182	LYS	1	0.878	0.940	45.175	0.020	0.020	0.000	0.000	0.000	0.000
174	A	183	LEU	0	0.007	-0.005	50.626	0.000	0.000	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.938	0.982	48.629	0.016	0.016	0.000	0.000	0.000	0.000
176	A	185	ILE	0	-0.033	-0.011	51.522	0.001	0.001	0.000	0.000	0.000	0.000
177	A	186	GLY	0	0.045	0.010	52.826	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	187	ALA	0	-0.046	-0.041	54.998	0.000	0.000	0.000	0.000	0.000	0.000
179	A	188	ILE	0	0.000	-0.010	57.062	0.000	0.000	0.000	0.000	0.000	0.000
180	A	189	ASP	-1	-0.920	-0.946	57.794	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	190	PHE	0	0.087	0.015	59.114	0.000	0.000	0.000	0.000	0.000	0.000
182	A	191	ASP	-1	-0.906	-0.946	61.326	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.846	0.934	62.599	0.010	0.010	0.000	0.000	0.000	0.000
184	A	193	GLU	-1	-0.763	-0.898	57.272	-0.012	-0.012	0.000	0.000	0.000	0.000
185	A	194	CYS	0	-0.023	-0.012	61.357	0.000	0.000	0.000	0.000	0.000	0.000
186	A	195	ALA	0	0.010	0.013	63.413	0.000	0.000	0.000	0.000	0.000	0.000
187	A	196	LEU	0	0.029	0.006	61.013	0.000	0.000	0.000	0.000	0.000	0.000
188	A	197	LEU	0	-0.025	-0.005	58.438	0.000	0.000	0.000	0.000	0.000	0.000
189	A	198	ALA	0	-0.021	-0.027	62.498	0.000	0.000	0.000	0.000	0.000	0.000
190	A	199	GLY	0	0.024	0.015	66.033	0.000	0.000	0.000	0.000	0.000	0.000
191	A	200	ILE	0	-0.023	-0.013	59.426	0.000	0.000	0.000	0.000	0.000	0.000
192	A	201	ARG	1	0.728	0.844	59.248	0.012	0.012	0.000	0.000	0.000	0.000
193	A	202	GLU	-1	-1.001	-0.972	64.897	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	203	SER	0	-0.030	-0.012	65.477	0.000	0.000	0.000	0.000	0.000	0.000
195	A	204	PHE	0	-0.004	0.003	61.568	0.000	0.000	0.000	0.000	0.000	0.000
196	A	205	SER	0	0.023	0.011	63.311	0.000	0.000	0.000	0.000	0.000	0.000
197	A	206	PRO	0	0.015	-0.017	60.522	0.000	0.000	0.000	0.000	0.000	0.000
198	A	207	GLN	0	-0.071	-0.032	59.502	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	208	GLN	0	-0.006	0.002	59.683	0.000	0.000	0.000	0.000	0.000	0.000
200	A	209	LEU	0	0.023	0.023	55.761	0.000	0.000	0.000	0.000	0.000	0.000
201	A	210	GLU	-1	-0.833	-0.907	52.523	-0.016	-0.016	0.000	0.000	0.000	0.000
202	A	211	ILE	0	0.028	0.004	54.540	0.000	0.000	0.000	0.000	0.000	0.000
203	A	212	ARG	1	0.887	0.962	46.445	0.019	0.019	0.000	0.000	0.000	0.000
204	A	213	VAL	0	-0.003	-0.005	52.341	0.000	0.000	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.797	-0.918	46.754	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	215	ALA	0	-0.003	0.001	50.033	0.001	0.001	0.000	0.000	0.000	0.000
207	A	216	ASN	0	-0.013	0.004	45.087	0.000	0.000	0.000	0.000	0.000	0.000
208	A	217	GLY	0	-0.029	-0.022	47.671	0.000	0.000	0.000	0.000	0.000	0.000
209	A	218	ALA	0	-0.050	-0.013	48.980	0.001	0.001	0.000	0.000	0.000	0.000
210	A	219	PHE	0	-0.050	-0.028	52.026	0.001	0.001	0.000	0.000	0.000	0.000
211	A	220	SER	0	0.012	0.001	53.225	0.000	0.000	0.000	0.000	0.000	0.000
212	A	221	PRO	0	0.079	0.011	53.457	0.000	0.000	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.014	0.006	55.994	0.000	0.000	0.000	0.000	0.000	0.000
214	A	223	ASN	0	0.006	-0.007	58.113	0.000	0.000	0.000	0.000	0.000	0.000
215	A	224	ALA	0	0.066	0.042	55.867	0.000	0.000	0.000	0.000	0.000	0.000
216	A	225	PRO	0	0.047	0.028	57.927	0.000	0.000	0.000	0.000	0.000	0.000
217	A	226	GLN	0	-0.011	-0.018	60.198	0.000	0.000	0.000	0.000	0.000	0.000
218	A	227	ARG	1	0.890	0.960	57.844	0.012	0.012	0.000	0.000	0.000	0.000
219	A	228	LEU	0	0.060	0.033	55.269	0.000	0.000	0.000	0.000	0.000	0.000
220	A	229	LYS	1	0.927	0.977	59.393	0.011	0.011	0.000	0.000	0.000	0.000
221	A	230	ARG	1	0.930	0.994	62.879	0.010	0.010	0.000	0.000	0.000	0.000
222	A	231	LEU	0	0.047	0.011	57.215	0.000	0.000	0.000	0.000	0.000	0.000
223	A	232	SER	0	-0.056	-0.048	60.493	0.000	0.000	0.000	0.000	0.000	0.000
224	A	233	GLN	0	-0.051	-0.027	61.410	0.000	0.000	0.000	0.000	0.000	0.000
225	A	234	PHE	0	0.011	0.017	61.272	0.000	0.000	0.000	0.000	0.000	0.000
226	A	235	HIS	0	-0.035	-0.008	61.281	0.000	0.000	0.000	0.000	0.000	0.000
227	A	236	LEU	0	0.020	0.016	56.318	0.000	0.000	0.000	0.000	0.000	0.000
228	A	237	HIS	0	-0.021	-0.008	49.907	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	SER	0	0.005	-0.016	50.577	0.000	0.000	0.000	0.000	0.000	0.000
230	A	239	ILE	0	-0.047	-0.017	52.160	0.000	0.000	0.000	0.000	0.000	0.000
231	A	240	GLU	-1	-0.902	-0.963	44.625	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	241	GLN	0	0.006	-0.001	44.749	0.000	0.000	0.000	0.000	0.000	0.000
233	A	242	PRO	0	0.027	0.012	47.865	0.000	0.000	0.000	0.000	0.000	0.000
234	A	243	ILE	0	-0.023	-0.008	49.838	0.001	0.001	0.000	0.000	0.000	0.000
235	A	244	ARG	1	0.980	0.977	46.887	0.017	0.017	0.000	0.000	0.000	0.000
236	A	245	GLN	0	0.081	0.065	41.159	0.002	0.002	0.000	0.000	0.000	0.000
237	A	246	HIS	0	-0.042	-0.033	39.732	0.001	0.001	0.000	0.000	0.000	0.000
238	A	247	GLN	0	-0.076	-0.039	44.763	0.001	0.001	0.000	0.000	0.000	0.000
239	A	248	TRP	0	0.045	0.020	41.466	0.001	0.001	0.000	0.000	0.000	0.000
240	A	249	SER	0	0.021	0.005	48.149	0.000	0.000	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.882	-0.947	51.699	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	251	MET	0	0.016	0.010	47.805	0.001	0.001	0.000	0.000	0.000	0.000
243	A	252	ALA	0	0.053	0.031	50.825	0.000	0.000	0.000	0.000	0.000	0.000
244	A	253	ALA	0	-0.029	-0.003	52.123	0.001	0.001	0.000	0.000	0.000	0.000
245	A	254	LEU	0	-0.066	-0.035	52.971	0.001	0.001	0.000	0.000	0.000	0.000
246	A	255	CYS	0	-0.025	-0.010	51.107	0.000	0.000	0.000	0.000	0.000	0.000
247	A	256	ALA	0	-0.016	0.011	53.884	0.000	0.000	0.000	0.000	0.000	0.000
248	A	257	ASN	0	-0.086	-0.053	56.599	0.001	0.001	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.055	-0.028	56.522	0.001	0.001	0.000	0.000	0.000	0.000
250	A	259	PRO	0	-0.040	-0.013	58.299	0.000	0.000	0.000	0.000	0.000	0.000
251	A	260	LEU	0	-0.021	0.001	55.501	0.000	0.000	0.000	0.000	0.000	0.000
252	A	261	ALA	0	0.015	0.016	52.647	0.000	0.000	0.000	0.000	0.000	0.000
253	A	262	ILE	0	0.025	-0.009	49.346	0.000	0.000	0.000	0.000	0.000	0.000
254	A	263	ALA	0	-0.017	-0.005	46.487	0.000	0.000	0.000	0.000	0.000	0.000
255	A	264	LEU	0	-0.022	-0.015	43.911	0.000	0.000	0.000	0.000	0.000	0.000
256	A	265	ASP	-1	-0.790	-0.904	40.511	-0.027	-0.027	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.841	-0.952	40.138	-0.025	-0.025	0.000	0.000	0.000	0.000
258	A	267	GLU	-1	-0.882	-0.948	40.029	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	268	LEU	0	-0.022	-0.014	37.334	0.000	0.000	0.000	0.000	0.000	0.000
260	A	269	ILE	0	0.016	0.005	34.559	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	GLY	0	-0.025	-0.008	33.304	0.001	0.001	0.000	0.000	0.000	0.000
262	A	271	LEU	0	-0.053	-0.003	34.141	0.000	0.000	0.000	0.000	0.000	0.000
263	A	272	GLY	0	0.046	0.006	32.319	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	273	ALA	0	-0.016	-0.009	31.893	0.002	0.002	0.000	0.000	0.000	0.000
265	A	274	GLU	-1	-0.849	-0.939	33.446	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	275	GLN	0	-0.010	0.001	35.463	0.000	0.000	0.000	0.000	0.000	0.000
267	A	276	ARG	1	0.868	0.927	32.244	0.039	0.039	0.000	0.000	0.000	0.000
268	A	277	SER	0	0.045	0.017	38.167	0.001	0.001	0.000	0.000	0.000	0.000
269	A	278	ALA	0	-0.008	0.009	40.596	0.001	0.001	0.000	0.000	0.000	0.000
270	A	279	MET	0	0.009	0.021	40.962	0.002	0.002	0.000	0.000	0.000	0.000
271	A	280	LEU	0	0.000	-0.013	40.765	0.001	0.001	0.000	0.000	0.000	0.000
272	A	281	ASP	-1	-0.904	-0.938	44.298	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	282	ALA	0	-0.075	-0.033	46.154	0.001	0.001	0.000	0.000	0.000	0.000
274	A	283	ILE	0	-0.057	-0.040	45.754	0.001	0.001	0.000	0.000	0.000	0.000
275	A	284	ARG	1	0.938	0.983	47.970	0.017	0.017	0.000	0.000	0.000	0.000
276	A	285	PRO	0	0.022	0.006	45.599	0.001	0.001	0.000	0.000	0.000	0.000
277	A	286	GLN	0	-0.003	0.007	48.834	0.000	0.000	0.000	0.000	0.000	0.000
278	A	287	TYR	0	-0.017	-0.015	46.394	0.000	0.000	0.000	0.000	0.000	0.000
279	A	288	ILE	0	0.008	0.014	39.948	0.000	0.000	0.000	0.000	0.000	0.000
280	A	289	ILE	0	0.021	0.007	40.740	0.000	0.000	0.000	0.000	0.000	0.000
281	A	290	LEU	0	-0.027	-0.014	36.339	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	291	LYS	1	0.939	0.981	35.989	0.026	0.026	0.000	0.000	0.000	0.000
283	A	292	PRO	0	0.040	-0.002	31.068	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	293	SER	0	-0.040	-0.021	29.770	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	294	LEU	0	-0.026	-0.014	30.328	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	295	LEU	0	-0.028	-0.011	31.967	0.000	0.000	0.000	0.000	0.000	0.000
287	A	296	GLY	0	-0.010	0.009	27.653	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	297	GLY	0	-0.038	-0.023	26.632	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	298	PHE	0	0.002	-0.024	27.318	0.005	0.005	0.000	0.000	0.000	0.000
290	A	299	HIS	0	0.009	0.020	26.277	0.004	0.004	0.000	0.000	0.000	0.000
291	A	300	TYR	0	-0.005	-0.007	25.599	0.002	0.002	0.000	0.000	0.000	0.000
292	A	301	ALA	0	0.003	0.006	30.294	0.004	0.004	0.000	0.000	0.000	0.000
293	A	302	GLY	0	0.003	-0.002	31.946	0.003	0.003	0.000	0.000	0.000	0.000
294	A	303	GLN	0	0.003	0.004	29.581	0.003	0.003	0.000	0.000	0.000	0.000
295	A	304	TRP	0	0.053	0.018	33.859	0.003	0.003	0.000	0.000	0.000	0.000
296	A	305	ILE	0	-0.028	-0.001	36.389	0.002	0.002	0.000	0.000	0.000	0.000
297	A	306	GLU	-1	-0.854	-0.926	36.091	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	307	LEU	0	-0.007	0.013	36.642	0.002	0.002	0.000	0.000	0.000	0.000
299	A	308	ALA	0	0.008	0.002	39.803	0.002	0.002	0.000	0.000	0.000	0.000
300	A	309	ARG	1	0.875	0.928	39.217	0.029	0.029	0.000	0.000	0.000	0.000
301	A	310	GLU	-1	-0.949	-0.974	39.531	-0.024	-0.024	0.000	0.000	0.000	0.000
302	A	311	ARG	1	0.767	0.875	41.510	0.024	0.024	0.000	0.000	0.000	0.000
303	A	312	GLY	0	-0.043	-0.009	46.388	0.001	0.001	0.000	0.000	0.000	0.000
304	A	313	ILE	0	-0.066	-0.013	44.724	0.001	0.001	0.000	0.000	0.000	0.000
305	A	314	GLY	0	0.015	0.003	45.299	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	315	PHE	0	-0.020	-0.037	40.717	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	316	TRP	0	-0.024	-0.009	42.403	0.001	0.001	0.000	0.000	0.000	0.000
308	A	317	ILE	0	0.027	0.024	36.351	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	318	THR	0	-0.026	-0.017	38.560	0.002	0.002	0.000	0.000	0.000	0.000
310	A	319	SER	0	-0.047	-0.003	36.373	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	320	ALA	0	-0.012	-0.031	34.901	0.001	0.001	0.000	0.000	0.000	0.000
312	A	321	LEU	0	0.004	-0.003	35.515	0.000	0.000	0.000	0.000	0.000	0.000
313	A	322	GLU	-1	-0.774	-0.842	31.333	-0.035	-0.035	0.000	0.000	0.000	0.000
314	A	323	SER	0	-0.050	-0.058	29.921	0.003	0.003	0.000	0.000	0.000	0.000
315	A	324	ASN	0	-0.035	-0.065	32.410	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	325	LEU	0	-0.034	0.010	24.522	0.000	0.000	0.000	0.000	0.000	0.000
317	A	326	GLY	0	0.073	0.020	29.036	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	327	LEU	0	-0.032	-0.005	29.884	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	328	ALA	0	0.010	0.008	30.294	0.000	0.000	0.000	0.000	0.000	0.000
320	A	329	ALA	0	0.023	0.019	27.843	0.000	0.000	0.000	0.000	0.000	0.000
321	A	330	ILE	0	0.015	-0.005	29.733	0.000	0.000	0.000	0.000	0.000	0.000
322	A	331	ALA	0	-0.016	0.014	32.642	0.001	0.001	0.000	0.000	0.000	0.000
323	A	332	GLN	0	-0.005	-0.015	29.319	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	333	TRP	0	0.033	0.020	31.095	0.001	0.001	0.000	0.000	0.000	0.000
325	A	334	THR	0	-0.024	-0.042	32.764	0.002	0.002	0.000	0.000	0.000	0.000
326	A	335	ALA	0	-0.007	-0.003	35.856	0.002	0.002	0.000	0.000	0.000	0.000
327	A	336	LEU	0	-0.051	-0.011	31.507	0.001	0.001	0.000	0.000	0.000	0.000
328	A	337	TYR	0	-0.085	-0.048	34.804	0.001	0.001	0.000	0.000	0.000	0.000
329	A	338	GLN	0	-0.059	-0.026	39.088	0.003	0.003	0.000	0.000	0.000	0.000
330	A	339	PRO	0	-0.006	0.014	40.571	0.001	0.001	0.000	0.000	0.000	0.000
331	A	340	THR	0	0.026	0.002	43.556	0.000	0.000	0.000	0.000	0.000	0.000
332	A	341	MET	0	-0.014	0.010	46.161	0.001	0.001	0.000	0.000	0.000	0.000
333	A	342	PRO	0	0.030	0.005	45.776	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	343	GLN	0	0.021	-0.002	41.231	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	344	GLY	0	0.040	0.020	42.157	0.001	0.001	0.000	0.000	0.000	0.000
336	A	345	LEU	0	-0.043	-0.035	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	346	GLY	0	0.062	0.026	39.323	0.001	0.001	0.000	0.000	0.000	0.000
338	A	347	THR	0	-0.026	-0.017	39.114	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	348	GLY	0	0.073	0.034	39.890	0.001	0.001	0.000	0.000	0.000	0.000
340	A	349	GLN	0	-0.068	-0.037	40.535	0.000	0.000	0.000	0.000	0.000	0.000
341	A	350	LEU	0	0.030	0.028	39.728	0.001	0.001	0.000	0.000	0.000	0.000
342	A	351	TYR	0	-0.032	-0.041	36.179	0.001	0.001	0.000	0.000	0.000	0.000
343	A	352	THR	0	-0.085	-0.057	38.632	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	ASN	0	-0.007	0.000	33.480	0.000	0.000	0.000	0.000	0.000	0.000
345	A	354	ASN	0	0.094	0.071	33.455	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	355	LEU	0	0.024	0.012	27.604	0.002	0.002	0.000	0.000	0.000	0.000
347	A	356	PRO	0	-0.020	-0.004	31.219	0.000	0.000	0.000	0.000	0.000	0.000
348	A	357	SER	0	-0.011	-0.003	32.029	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	358	ASN	0	0.019	-0.002	32.822	0.003	0.003	0.000	0.000	0.000	0.000
350	A	359	LEU	0	0.000	0.016	34.215	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	ALA	0	0.002	-0.004	37.412	0.001	0.001	0.000	0.000	0.000	0.000
352	A	361	VAL	0	0.000	-0.009	41.208	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	362	ASP	-1	-0.880	-0.941	44.113	-0.017	-0.017	0.000	0.000	0.000	0.000
354	A	363	GLY	0	0.036	0.014	47.524	0.000	0.000	0.000	0.000	0.000	0.000
355	A	364	GLY	0	0.002	0.019	48.163	0.000	0.000	0.000	0.000	0.000	0.000
356	A	365	LEU	0	-0.022	-0.019	45.304	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	366	LEU	0	-0.016	-0.009	37.994	0.000	0.000	0.000	0.000	0.000	0.000
358	A	367	GLY	0	0.024	0.004	39.669	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	368	VAL	0	0.001	0.018	34.803	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:3:SER)