FMO DATABASE

FMODB ID: 17LRZ

Calculation Name: 3PG1-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3PG1

Chain ID: A

ChEMBL ID:
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UniProt ID: Q4QHJ8

Base Structure: X-ray

Registration Date: 2023-09-19

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	341
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5409745.063591
FMO2-HF: Nuclear repulsion	5271806.014207
FMO2-HF: Total energy	-137939.049384
FMO2-MP2: Total energy	-138338.600562

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:5:GLY)

Summations of interaction energy for fragment #1(A:5: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.
-5.427	-1.362	3.856	-3.756	-4.165	-0.01

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.003

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	7	ALA	0	-0.029	-0.021	3.289	-2.557	-0.386	0.044	-1.132	-1.085	0.005
4	A	8	ALA	0	0.011	0.015	2.853	-1.287	-0.435	0.099	-0.294	-0.657	-0.001
5	A	9	MET	0	0.057	0.039	4.365	0.511	0.717	-0.001	-0.044	-0.161	0.000
6	A	10	ARG	1	0.905	0.957	6.706	-0.265	-0.265	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.934	-0.970	7.547	0.140	0.140	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.009	-0.006	8.584	0.074	0.074	0.000	0.000	0.000	0.000
9	A	13	ILE	0	-0.003	-0.001	10.509	0.111	0.111	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.001	0.003	12.378	0.067	0.067	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.717	-0.814	12.136	-0.277	-0.277	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.015	-0.004	13.993	0.025	0.025	0.000	0.000	0.000	0.000
13	A	17	HIS	0	0.000	0.001	16.421	0.027	0.027	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.056	-0.023	18.033	0.024	0.024	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.048	-0.020	17.837	0.007	0.007	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.061	-0.020	20.944	0.009	0.009	0.000	0.000	0.000	0.000
17	A	21	SER	0	0.016	0.019	18.482	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.030	0.014	20.811	0.000	0.000	0.000	0.000	0.000	0.000
19	A	23	TYR	0	-0.069	-0.051	16.483	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.014	-0.001	16.298	0.015	0.015	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.017	-0.021	9.640	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	26	GLN	0	-0.015	-0.002	12.492	0.004	0.004	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.964	0.969	9.131	0.519	0.519	0.000	0.000	0.000	0.000
24	A	28	PHE	0	0.061	0.013	2.648	-1.930	-1.161	3.714	-2.259	-2.223	-0.014
25	A	29	ILE	0	-0.071	-0.018	6.072	0.334	0.334	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.008	-0.005	6.423	0.201	0.201	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.001	-0.011	4.087	-0.539	-0.472	0.000	-0.027	-0.039	0.000
28	A	32	GLY	0	0.021	0.023	5.994	0.231	0.231	0.000	0.000	0.000	0.000
29	A	33	SER	0	-0.025	-0.009	8.798	-0.040	-0.040	0.000	0.000	0.000	0.000
30	A	34	TYR	0	-0.009	-0.027	11.005	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.025	0.013	9.985	0.049	0.049	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.038	0.000	5.582	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.021	0.007	7.042	0.175	0.175	0.000	0.000	0.000	0.000
34	A	38	CYS	0	-0.013	-0.003	6.478	-0.439	-0.439	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.016	0.014	8.624	0.174	0.174	0.000	0.000	0.000	0.000
36	A	40	GLY	0	-0.020	-0.015	11.624	-0.062	-0.062	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.023	0.006	14.094	0.026	0.026	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.783	-0.907	17.909	-0.220	-0.220	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.034	-0.056	20.694	0.001	0.001	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.914	-0.914	23.728	-0.128	-0.128	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.058	-0.028	22.573	0.010	0.010	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.027	-0.012	21.995	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.016	0.007	17.752	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	48	VAL	0	0.008	0.014	15.853	0.016	0.016	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.023	-0.011	13.186	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.018	-0.007	12.125	0.043	0.043	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.936	0.972	10.705	0.220	0.220	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.810	0.875	8.263	0.551	0.551	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.015	-0.019	10.311	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.006	0.000	10.344	0.041	0.041	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.027	0.017	11.007	0.027	0.027	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.012	-0.009	11.110	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.002	0.008	11.650	0.036	0.036	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.016	0.002	14.246	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.857	-0.939	17.422	0.014	0.014	0.000	0.000	0.000	0.000
56	A	60	GLY	0	-0.024	-0.004	18.142	0.007	0.007	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.893	0.940	17.711	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	62	THR	0	0.009	-0.011	13.238	-0.016	-0.016	0.000	0.000	0.000	0.000
59	A	63	VAL	0	-0.020	-0.002	15.577	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	ASN	0	0.041	0.023	15.345	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	65	ILE	0	0.004	-0.011	13.109	0.007	0.007	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.043	0.011	17.235	0.014	0.014	0.000	0.000	0.000	0.000
63	A	67	SER	0	0.001	0.012	19.785	0.011	0.011	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.888	-0.938	20.667	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.033	-0.035	22.426	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.038	0.009	21.961	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.010	-0.013	17.555	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	72	CYS	0	-0.035	0.016	20.435	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.970	0.988	21.851	0.053	0.053	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.916	0.961	18.989	0.121	0.121	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.023	0.005	17.241	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.019	0.015	20.370	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.931	0.972	23.657	0.095	0.095	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.963	-0.972	18.648	-0.213	-0.213	0.000	0.000	0.000	0.000
75	A	79	ILE	0	-0.006	-0.008	18.985	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.833	0.903	22.934	0.095	0.095	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.043	-0.016	25.448	0.005	0.005	0.000	0.000	0.000	0.000
78	A	82	LEU	0	-0.017	-0.015	19.917	0.002	0.002	0.000	0.000	0.000	0.000
79	A	83	ASN	0	0.010	0.000	24.620	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	HIS	0	-0.077	-0.027	26.880	0.006	0.006	0.000	0.000	0.000	0.000
81	A	85	PHE	0	-0.014	0.011	28.399	0.009	0.009	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.026	0.015	29.069	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	87	HIS	0	0.035	0.023	30.070	0.001	0.001	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.036	0.014	29.674	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.030	-0.014	29.135	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	90	ILE	0	-0.071	-0.022	26.956	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.022	-0.011	19.416	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.069	0.033	24.147	0.004	0.004	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.070	-0.042	20.509	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.907	0.954	20.658	0.214	0.214	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.758	-0.892	20.273	-0.201	-0.201	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.067	-0.024	20.273	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.031	0.028	17.235	0.012	0.012	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.024	-0.024	19.160	-0.024	-0.024	0.000	0.000	0.000	0.000
95	A	99	HIS	0	0.007	0.018	17.504	0.004	0.004	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.018	-0.024	19.408	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.880	-0.949	19.583	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.943	-0.985	21.754	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	103	PRO	0	-0.014	0.001	22.239	0.000	0.000	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.061	-0.034	19.921	0.008	0.008	0.000	0.000	0.000	0.000
101	A	105	MET	0	-0.019	-0.008	16.351	0.011	0.011	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.009	0.001	17.704	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.883	0.950	12.911	0.118	0.118	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.007	0.004	15.209	0.023	0.023	0.000	0.000	0.000	0.000
105	A	109	TYR	0	-0.047	-0.038	12.911	-0.048	-0.048	0.000	0.000	0.000	0.000
106	A	110	LEU	0	-0.012	-0.015	15.157	0.043	0.043	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.053	0.037	15.325	-0.069	-0.069	0.000	0.000	0.000	0.000
108	A	112	THR	0	-0.008	0.003	16.624	0.036	0.036	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.867	-0.943	17.701	-0.225	-0.225	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.084	-0.048	13.928	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.015	0.016	17.617	0.021	0.021	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.892	0.959	18.775	0.128	0.128	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.056	-0.037	19.857	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.794	-0.893	19.449	-0.185	-0.185	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.041	-0.001	22.297	0.010	0.010	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.022	-0.006	22.377	0.012	0.012	0.000	0.000	0.000	0.000
117	A	121	GLN	0	-0.048	-0.025	18.518	0.017	0.017	0.000	0.000	0.000	0.000
118	A	122	VAL	0	0.008	0.011	23.288	0.010	0.010	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.021	-0.014	26.617	0.009	0.009	0.000	0.000	0.000	0.000
120	A	124	HIS	0	-0.083	-0.049	25.336	0.015	0.015	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.792	-0.869	26.045	-0.086	-0.086	0.000	0.000	0.000	0.000
122	A	126	GLN	0	-0.013	-0.027	27.676	0.004	0.004	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.829	0.910	26.673	0.092	0.092	0.000	0.000	0.000	0.000
124	A	128	ILE	0	-0.040	0.008	27.006	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.007	0.004	31.501	0.003	0.003	0.000	0.000	0.000	0.000
126	A	130	ILE	0	0.001	0.003	30.624	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.011	-0.005	34.800	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.074	0.015	37.822	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	133	GLN	0	0.047	0.021	39.953	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	134	HIS	0	0.019	0.017	34.408	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	135	ILE	0	-0.005	-0.005	35.333	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	GLN	0	-0.032	-0.018	36.457	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	137	TYR	0	0.037	0.014	33.348	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.032	-0.010	30.971	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	MET	0	-0.025	-0.011	33.201	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	140	TYR	0	-0.035	-0.039	35.350	0.000	0.000	0.000	0.000	0.000	0.000
137	A	141	HIS	0	0.079	0.031	32.240	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.038	-0.015	30.040	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.035	-0.043	32.230	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	144	LEU	0	0.050	0.045	35.028	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.059	0.027	31.137	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.058	-0.042	30.923	0.000	0.000	0.000	0.000	0.000	0.000
143	A	147	HIS	0	0.033	0.035	33.205	0.002	0.002	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.060	0.038	32.946	0.003	0.003	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.032	-0.008	28.667	0.001	0.001	0.000	0.000	0.000	0.000
146	A	150	HIS	0	-0.106	-0.100	32.771	0.007	0.007	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.959	-0.966	35.960	-0.055	-0.055	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.018	0.028	33.933	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	GLY	0	-0.111	-0.063	35.436	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.036	-0.014	29.474	0.001	0.001	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.052	-0.035	31.845	0.002	0.002	0.000	0.000	0.000	0.000
152	A	156	HIS	0	0.007	0.012	24.578	0.007	0.007	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.866	0.912	27.737	0.067	0.067	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.899	-0.945	23.554	-0.102	-0.102	0.000	0.000	0.000	0.000
155	A	159	LEU	0	0.042	0.049	25.317	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	160	HIS	0	-0.014	-0.020	21.139	0.014	0.014	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.025	0.003	25.356	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.017	0.011	21.448	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	163	ASN	0	-0.019	-0.012	20.515	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.000	0.007	22.362	0.003	0.003	0.000	0.000	0.000	0.000
161	A	165	LEU	0	0.012	-0.012	19.858	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.035	-0.012	23.302	0.015	0.015	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.099	0.046	23.436	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.928	-0.981	23.373	-0.176	-0.176	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.036	-0.021	25.778	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.062	-0.041	27.979	0.002	0.002	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.856	-0.906	28.171	-0.112	-0.112	0.000	0.000	0.000	0.000
168	A	172	ILE	0	-0.030	-0.018	27.364	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	173	THR	0	0.015	0.020	24.524	0.003	0.003	0.000	0.000	0.000	0.000
170	A	174	ILE	0	-0.046	-0.013	25.145	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	175	CYS	0	0.015	0.013	19.983	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.890	-0.960	18.951	-0.214	-0.214	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.003	0.008	21.640	0.012	0.012	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.074	-0.044	20.521	0.010	0.010	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.045	-0.010	18.583	0.008	0.008	0.000	0.000	0.000	0.000
176	A	195	HIS	0	0.122	0.040	24.234	0.002	0.002	0.000	0.000	0.000	0.000
177	A	196	ARG	1	0.852	0.916	25.722	0.046	0.046	0.000	0.000	0.000	0.000
178	A	197	TRP	0	-0.067	-0.046	28.327	0.002	0.002	0.000	0.000	0.000	0.000
179	A	198	TYR	0	0.008	-0.023	27.072	0.002	0.002	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.817	0.914	25.605	0.078	0.078	0.000	0.000	0.000	0.000
181	A	200	ALA	0	0.070	0.033	32.243	0.003	0.003	0.000	0.000	0.000	0.000
182	A	201	PRO	0	0.011	0.017	35.751	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	GLU	-1	-0.703	-0.848	37.356	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	203	LEU	0	-0.046	-0.019	31.438	0.001	0.001	0.000	0.000	0.000	0.000
185	A	204	VAL	0	-0.049	-0.006	33.990	0.001	0.001	0.000	0.000	0.000	0.000
186	A	205	MET	0	-0.079	-0.026	35.290	0.004	0.004	0.000	0.000	0.000	0.000
187	A	206	GLN	0	-0.048	-0.026	34.079	0.002	0.002	0.000	0.000	0.000	0.000
188	A	207	PHE	0	0.003	0.016	36.248	0.002	0.002	0.000	0.000	0.000	0.000
189	A	208	LYS	1	0.985	0.970	36.886	0.028	0.028	0.000	0.000	0.000	0.000
190	A	209	GLY	0	-0.035	-0.005	37.747	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	210	PHE	0	-0.011	0.002	32.604	0.000	0.000	0.000	0.000	0.000	0.000
192	A	211	THR	0	0.041	0.005	37.586	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	212	LYS	1	1.080	1.027	35.415	0.055	0.055	0.000	0.000	0.000	0.000
194	A	213	LEU	0	0.011	0.012	36.086	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	214	VAL	0	-0.046	-0.027	32.858	0.001	0.001	0.000	0.000	0.000	0.000
196	A	215	ASP	-1	-0.679	-0.815	31.533	-0.084	-0.084	0.000	0.000	0.000	0.000
197	A	216	MET	0	-0.007	0.013	33.618	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	217	TRP	0	-0.010	0.011	34.320	0.002	0.002	0.000	0.000	0.000	0.000
199	A	218	SER	0	-0.015	-0.022	30.631	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	ALA	0	0.045	0.029	32.505	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	220	GLY	0	0.048	0.028	33.782	0.000	0.000	0.000	0.000	0.000	0.000
202	A	221	CYS	0	-0.102	-0.051	32.925	0.003	0.003	0.000	0.000	0.000	0.000
203	A	222	VAL	0	-0.002	0.003	29.565	0.001	0.001	0.000	0.000	0.000	0.000
204	A	223	MET	0	0.036	0.025	32.236	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	ALA	0	-0.004	-0.012	35.494	0.002	0.002	0.000	0.000	0.000	0.000
206	A	225	GLU	-1	-0.852	-0.902	29.089	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	226	MET	0	-0.003	0.016	31.749	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	227	PHE	0	-0.003	0.008	33.767	0.001	0.001	0.000	0.000	0.000	0.000
209	A	228	ASN	0	-0.051	-0.055	36.116	0.002	0.002	0.000	0.000	0.000	0.000
210	A	229	ARG	1	0.761	0.893	30.338	0.073	0.073	0.000	0.000	0.000	0.000
211	A	230	LYS	1	0.946	0.966	31.744	0.039	0.039	0.000	0.000	0.000	0.000
212	A	231	ALA	0	0.021	0.031	30.107	0.001	0.001	0.000	0.000	0.000	0.000
213	A	232	LEU	0	0.045	0.032	32.149	0.005	0.005	0.000	0.000	0.000	0.000
214	A	233	PHE	0	0.030	0.010	34.251	0.004	0.004	0.000	0.000	0.000	0.000
215	A	234	ARG	1	0.897	0.935	31.293	0.040	0.040	0.000	0.000	0.000	0.000
216	A	235	GLY	0	0.025	0.020	33.113	0.004	0.004	0.000	0.000	0.000	0.000
217	A	236	SER	0	-0.039	-0.032	31.413	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	237	THR	0	0.022	0.012	32.047	0.001	0.001	0.000	0.000	0.000	0.000
219	A	238	PHE	0	0.078	0.031	34.327	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	239	TYR	0	0.024	-0.014	36.128	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	240	ASN	0	0.039	0.015	35.473	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	241	GLN	0	0.021	0.023	33.580	0.001	0.001	0.000	0.000	0.000	0.000
223	A	242	LEU	0	0.034	0.003	36.644	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	243	ASN	0	-0.037	-0.009	39.766	0.001	0.001	0.000	0.000	0.000	0.000
225	A	244	LYS	1	0.883	0.947	36.298	0.027	0.027	0.000	0.000	0.000	0.000
226	A	245	ILE	0	0.003	0.010	36.602	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	246	VAL	0	0.014	0.008	40.466	0.000	0.000	0.000	0.000	0.000	0.000
228	A	247	GLU	-1	-0.948	-0.967	42.944	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	248	VAL	0	-0.069	-0.023	41.217	0.001	0.001	0.000	0.000	0.000	0.000
230	A	249	VAL	0	-0.006	-0.024	42.541	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	GLY	0	0.028	0.031	45.296	0.001	0.001	0.000	0.000	0.000	0.000
232	A	251	THR	0	-0.053	-0.031	47.148	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	252	PRO	0	0.012	0.031	45.640	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	LYS	1	0.995	0.989	48.659	0.022	0.022	0.000	0.000	0.000	0.000
235	A	254	ILE	0	0.048	0.019	49.142	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.889	-0.967	49.966	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	256	ASP	-1	-0.832	-0.911	47.856	-0.027	-0.027	0.000	0.000	0.000	0.000
238	A	257	VAL	0	0.012	0.009	44.662	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	VAL	0	-0.035	-0.006	45.326	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	259	MET	0	-0.033	-0.014	46.523	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	PHE	0	0.015	0.013	41.831	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	261	SER	0	0.015	-0.019	41.152	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	262	SER	0	-0.040	-0.017	38.995	0.002	0.002	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.021	-0.023	41.129	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	SER	0	0.058	0.032	39.353	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	ALA	0	-0.005	0.006	39.342	0.001	0.001	0.000	0.000	0.000	0.000
247	A	266	ARG	1	0.902	0.959	41.092	0.023	0.023	0.000	0.000	0.000	0.000
248	A	267	ASP	-1	-0.890	-0.946	44.101	-0.012	-0.012	0.000	0.000	0.000	0.000
249	A	268	TYR	0	-0.093	-0.041	37.419	0.001	0.001	0.000	0.000	0.000	0.000
250	A	269	LEU	0	0.004	0.000	42.136	0.001	0.001	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.957	1.005	45.180	0.010	0.010	0.000	0.000	0.000	0.000
252	A	271	ASN	0	-0.047	-0.023	48.143	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	SER	0	-0.023	-0.010	45.170	0.001	0.001	0.000	0.000	0.000	0.000
254	A	273	LEU	0	0.016	0.022	48.361	0.000	0.000	0.000	0.000	0.000	0.000
255	A	274	SER	0	-0.005	-0.025	48.625	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	275	ASN	0	-0.051	-0.022	50.557	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	276	VAL	0	0.008	0.008	47.830	0.001	0.001	0.000	0.000	0.000	0.000
258	A	277	PRO	0	0.012	0.010	50.862	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	278	ALA	0	0.057	0.026	48.615	0.000	0.000	0.000	0.000	0.000	0.000
260	A	279	ARG	1	0.898	0.959	42.479	0.030	0.030	0.000	0.000	0.000	0.000
261	A	280	ALA	0	0.008	0.010	48.703	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	281	TRP	0	0.123	0.025	41.647	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	282	THR	0	0.010	0.001	45.369	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	283	ALA	0	-0.007	0.004	46.479	0.000	0.000	0.000	0.000	0.000	0.000
265	A	284	VAL	0	-0.096	-0.030	41.015	0.000	0.000	0.000	0.000	0.000	0.000
266	A	285	VAL	0	0.003	0.004	39.665	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	286	PRO	0	-0.001	0.001	41.619	0.000	0.000	0.000	0.000	0.000	0.000
268	A	287	THR	0	-0.032	-0.015	40.139	0.001	0.001	0.000	0.000	0.000	0.000
269	A	288	ALA	0	-0.010	0.021	41.906	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	289	ASP	-1	-0.852	-0.931	43.520	-0.040	-0.040	0.000	0.000	0.000	0.000
271	A	290	PRO	0	-0.004	-0.039	46.461	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	291	VAL	0	0.022	0.031	46.856	0.000	0.000	0.000	0.000	0.000	0.000
273	A	292	ALA	0	0.067	0.028	42.522	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	293	LEU	0	-0.059	-0.033	43.418	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	294	ASP	-1	-0.810	-0.859	45.209	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	295	LEU	0	0.011	0.019	40.864	0.000	0.000	0.000	0.000	0.000	0.000
277	A	296	ILE	0	0.014	-0.013	39.651	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	297	ALA	0	-0.026	-0.020	41.804	0.000	0.000	0.000	0.000	0.000	0.000
279	A	298	LYS	1	0.852	0.908	44.496	0.037	0.037	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.033	-0.001	37.100	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	LEU	0	-0.079	-0.037	37.250	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	301	GLU	-1	-0.873	-0.922	41.012	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	302	PHE	0	0.002	-0.022	42.144	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	303	ASN	0	-0.025	-0.031	42.355	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	304	PRO	0	0.014	0.012	40.840	0.000	0.000	0.000	0.000	0.000	0.000
286	A	305	GLN	0	-0.020	-0.020	42.817	0.000	0.000	0.000	0.000	0.000	0.000
287	A	306	ARG	1	0.853	0.922	46.053	0.029	0.029	0.000	0.000	0.000	0.000
288	A	307	ARG	1	0.716	0.850	38.523	0.047	0.047	0.000	0.000	0.000	0.000
289	A	308	ILE	0	-0.021	0.008	42.011	0.000	0.000	0.000	0.000	0.000	0.000
290	A	309	SER	0	0.035	0.007	41.718	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	310	THR	0	0.066	-0.005	37.080	0.002	0.002	0.000	0.000	0.000	0.000
292	A	311	GLU	-1	-0.843	-0.898	40.106	-0.048	-0.048	0.000	0.000	0.000	0.000
293	A	312	GLN	0	-0.032	-0.033	43.034	0.001	0.001	0.000	0.000	0.000	0.000
294	A	313	ALA	0	-0.032	-0.014	40.778	0.001	0.001	0.000	0.000	0.000	0.000
295	A	314	LEU	0	0.016	0.003	38.302	0.001	0.001	0.000	0.000	0.000	0.000
296	A	315	ARG	1	0.863	0.932	42.223	0.046	0.046	0.000	0.000	0.000	0.000
297	A	316	HIS	0	-0.062	-0.018	44.631	0.001	0.001	0.000	0.000	0.000	0.000
298	A	317	PRO	0	0.054	0.010	46.074	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	318	TYR	0	-0.004	-0.001	39.734	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	319	PHE	0	-0.024	-0.012	38.855	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	320	GLU	-1	-0.931	-0.958	43.791	-0.041	-0.041	0.000	0.000	0.000	0.000
302	A	321	SER	0	-0.048	-0.030	44.347	0.000	0.000	0.000	0.000	0.000	0.000
303	A	322	LEU	0	-0.090	-0.045	39.420	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	323	PHE	0	0.001	-0.002	42.845	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	324	ASP	-1	-0.797	-0.888	43.564	-0.051	-0.051	0.000	0.000	0.000	0.000
306	A	325	PRO	0	-0.078	-0.045	43.884	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	326	LEU	0	0.016	0.004	43.627	0.000	0.000	0.000	0.000	0.000	0.000
308	A	327	ASP	-1	-0.804	-0.866	39.608	-0.070	-0.070	0.000	0.000	0.000	0.000
309	A	328	LEU	0	-0.113	-0.063	39.602	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	329	THR	0	-0.073	-0.050	41.343	0.001	0.001	0.000	0.000	0.000	0.000
311	A	330	GLU	-1	-0.914	-0.949	39.629	-0.066	-0.066	0.000	0.000	0.000	0.000
312	A	331	GLY	0	0.002	-0.002	36.359	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	332	LEU	0	-0.054	-0.011	35.421	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	333	SER	0	-0.008	-0.017	33.092	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	GLU	-1	-0.938	-0.969	35.994	-0.061	-0.061	0.000	0.000	0.000	0.000
316	A	335	ARG	1	0.933	0.964	36.188	0.054	0.054	0.000	0.000	0.000	0.000
317	A	336	PHE	0	0.002	0.016	29.078	0.000	0.000	0.000	0.000	0.000	0.000
318	A	337	HIS	0	-0.024	-0.014	34.171	0.007	0.007	0.000	0.000	0.000	0.000
319	A	338	PHE	0	0.007	-0.002	27.578	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	339	ASP	-1	-0.834	-0.876	32.440	-0.046	-0.046	0.000	0.000	0.000	0.000
321	A	340	GLU	-1	-0.931	-0.998	30.562	-0.071	-0.071	0.000	0.000	0.000	0.000
322	A	341	SER	0	-0.089	-0.059	32.405	0.002	0.002	0.000	0.000	0.000	0.000
323	A	342	VAL	0	-0.001	0.012	29.609	0.003	0.003	0.000	0.000	0.000	0.000
324	A	343	THR	0	0.014	-0.015	29.894	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	344	ASP	-1	-0.818	-0.893	29.080	-0.036	-0.036	0.000	0.000	0.000	0.000
326	A	345	VAL	0	0.045	0.007	23.952	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	346	TYR	0	-0.011	-0.002	26.641	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	347	ASP	-1	-0.828	-0.910	28.924	-0.048	-0.048	0.000	0.000	0.000	0.000
329	A	348	MET	0	-0.047	-0.026	25.885	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	349	HIS	1	0.849	0.913	22.734	0.068	0.068	0.000	0.000	0.000	0.000
331	A	350	LYS	1	0.888	0.963	26.282	0.046	0.046	0.000	0.000	0.000	0.000
332	A	351	ILE	0	-0.012	0.003	28.295	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	352	PHE	0	0.025	0.004	21.538	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	353	THR	0	0.000	-0.006	25.652	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	354	ALA	0	-0.002	0.001	27.633	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	355	GLU	-1	-0.843	-0.923	26.345	-0.110	-0.110	0.000	0.000	0.000	0.000
337	A	356	VAL	0	-0.026	-0.018	23.779	-0.006	-0.006	0.000	0.000	0.000	0.000
338	A	357	GLU	-1	-0.952	-0.969	26.639	-0.087	-0.087	0.000	0.000	0.000	0.000
339	A	358	ARG	1	0.780	0.860	29.470	0.108	0.108	0.000	0.000	0.000	0.000
340	A	359	PHE	0	-0.085	-0.017	24.924	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	360	ASN	0	-0.004	0.010	26.573	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)