FMO DATABASE

FMODB ID: QY4KY

Calculation Name: 4PN0-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: 4PN0

Chain ID: A

ChEMBL ID:
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UniProt ID: Q9P6Q6

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	OptAll
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	264
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3649617.39312
FMO2-HF: Nuclear repulsion	3541508.764758
FMO2-HF: Total energy	-108108.628363
FMO2-MP2: Total energy	-108424.687863

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:40:ALA)

Summations of interaction energy for fragment #1(A:40:ALA)

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.
-0.251	0.882	-0.005	-0.46	-0.668	0.002

Interaction energy analysis for fragmet #1(A:40:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	42	PRO	0	-0.003	0.017	3.877	-0.081	1.052	-0.005	-0.460	-0.668	0.002
4	A	43	LYS	1	0.944	0.948	6.244	0.083	0.083	0.000	0.000	0.000	0.000
5	A	44	ILE	0	0.007	0.011	9.511	0.087	0.087	0.000	0.000	0.000	0.000
6	A	45	GLU	-1	-0.859	-0.921	9.146	-0.982	-0.982	0.000	0.000	0.000	0.000
7	A	46	MET	0	-0.055	-0.016	11.639	0.109	0.109	0.000	0.000	0.000	0.000
8	A	47	ASN	0	0.004	-0.020	14.269	0.035	0.035	0.000	0.000	0.000	0.000
9	A	48	PHE	0	0.046	0.021	14.306	-0.059	-0.059	0.000	0.000	0.000	0.000
10	A	49	LEU	0	-0.008	0.007	14.871	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	50	ASN	0	-0.055	-0.042	8.445	0.075	0.075	0.000	0.000	0.000	0.000
12	A	51	LYS	1	0.941	0.980	11.850	0.379	0.379	0.000	0.000	0.000	0.000
13	A	52	PRO	0	0.023	-0.005	14.300	0.031	0.031	0.000	0.000	0.000	0.000
14	A	53	ILE	0	-0.008	0.011	17.110	0.008	0.008	0.000	0.000	0.000	0.000
15	A	54	VAL	0	-0.033	-0.017	20.473	0.003	0.003	0.000	0.000	0.000	0.000
16	A	55	PRO	0	0.022	0.022	23.726	0.003	0.003	0.000	0.000	0.000	0.000
17	A	56	ASP	-1	-0.819	-0.922	26.900	-0.100	-0.100	0.000	0.000	0.000	0.000
18	A	57	THR	0	0.003	0.002	30.231	0.001	0.001	0.000	0.000	0.000	0.000
19	A	58	THR	0	0.007	-0.009	26.550	0.006	0.006	0.000	0.000	0.000	0.000
20	A	59	LYS	1	0.816	0.905	26.123	0.135	0.135	0.000	0.000	0.000	0.000
21	A	60	VAL	0	0.032	0.025	29.536	0.001	0.001	0.000	0.000	0.000	0.000
22	A	61	ILE	0	0.030	0.011	32.509	0.002	0.002	0.000	0.000	0.000	0.000
23	A	62	SER	0	-0.018	-0.031	29.398	0.001	0.001	0.000	0.000	0.000	0.000
24	A	63	ASN	0	-0.031	-0.010	30.857	0.002	0.002	0.000	0.000	0.000	0.000
25	A	64	PHE	0	0.030	0.015	33.742	0.003	0.003	0.000	0.000	0.000	0.000
26	A	65	LEU	0	0.007	-0.004	33.124	0.003	0.003	0.000	0.000	0.000	0.000
27	A	66	THR	0	-0.003	-0.030	32.616	0.001	0.001	0.000	0.000	0.000	0.000
28	A	67	HIS	0	-0.032	-0.002	35.103	0.001	0.001	0.000	0.000	0.000	0.000
29	A	68	TYR	0	0.060	0.021	38.549	0.002	0.002	0.000	0.000	0.000	0.000
30	A	69	LEU	0	-0.052	-0.002	34.879	0.002	0.002	0.000	0.000	0.000	0.000
31	A	70	ILE	0	0.018	-0.010	35.018	0.001	0.001	0.000	0.000	0.000	0.000
32	A	71	THR	0	-0.056	-0.021	38.054	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	72	GLU	-1	-0.933	-0.956	39.917	-0.048	-0.048	0.000	0.000	0.000	0.000
34	A	73	PRO	0	-0.075	-0.035	40.688	0.001	0.001	0.000	0.000	0.000	0.000
35	A	74	VAL	0	0.028	0.019	42.433	0.003	0.003	0.000	0.000	0.000	0.000
36	A	75	GLU	-1	-0.871	-0.942	43.365	-0.046	-0.046	0.000	0.000	0.000	0.000
37	A	76	HIS	0	-0.046	-0.040	45.910	0.000	0.000	0.000	0.000	0.000	0.000
38	A	77	VAL	0	-0.024	0.007	40.593	0.001	0.001	0.000	0.000	0.000	0.000
39	A	78	GLU	-1	-0.802	-0.875	42.075	-0.045	-0.045	0.000	0.000	0.000	0.000
40	A	79	ILE	0	-0.002	-0.006	37.103	0.000	0.000	0.000	0.000	0.000	0.000
41	A	80	GLU	-1	-0.808	-0.890	39.230	-0.043	-0.043	0.000	0.000	0.000	0.000
42	A	81	ALA	0	-0.007	0.003	38.041	0.000	0.000	0.000	0.000	0.000	0.000
43	A	82	LYS	1	0.779	0.883	40.027	0.039	0.039	0.000	0.000	0.000	0.000
44	A	83	LEU	0	0.037	0.012	39.247	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	84	GLY	0	0.021	-0.005	42.829	0.001	0.001	0.000	0.000	0.000	0.000
46	A	85	THR	0	0.017	0.021	45.556	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	86	LEU	0	-0.021	-0.008	44.788	0.000	0.000	0.000	0.000	0.000	0.000
48	A	87	ILE	0	-0.013	0.004	47.792	0.001	0.001	0.000	0.000	0.000	0.000
49	A	88	ASP	-1	-0.785	-0.854	51.286	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	89	LEU	0	-0.025	-0.017	52.483	0.001	0.001	0.000	0.000	0.000	0.000
51	A	90	GLU	-1	-0.873	-0.906	55.825	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	91	THR	0	-0.030	-0.041	54.539	0.001	0.001	0.000	0.000	0.000	0.000
53	A	92	GLN	0	-0.032	0.001	56.563	0.000	0.000	0.000	0.000	0.000	0.000
54	A	93	ASN	0	-0.013	-0.013	54.149	0.001	0.001	0.000	0.000	0.000	0.000
55	A	94	ARG	1	0.809	0.862	43.220	0.033	0.033	0.000	0.000	0.000	0.000
56	A	95	PHE	0	-0.011	-0.009	45.679	0.001	0.001	0.000	0.000	0.000	0.000
57	A	96	GLU	-1	-0.905	-0.941	47.794	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	97	PHE	0	-0.015	-0.025	43.058	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	98	PRO	0	-0.011	0.015	45.017	0.000	0.000	0.000	0.000	0.000	0.000
60	A	99	VAL	0	-0.041	-0.022	39.751	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	100	MET	0	0.010	0.004	38.326	0.003	0.003	0.000	0.000	0.000	0.000
62	A	101	ASN	0	-0.016	-0.016	34.828	0.000	0.000	0.000	0.000	0.000	0.000
63	A	102	GLU	-1	-0.755	-0.856	33.465	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	103	THR	0	-0.017	-0.009	35.769	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	104	ILE	0	-0.031	-0.013	34.674	0.002	0.002	0.000	0.000	0.000	0.000
66	A	105	LEU	0	-0.007	0.011	38.770	0.000	0.000	0.000	0.000	0.000	0.000
67	A	106	ASN	0	-0.019	-0.024	42.070	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	107	PRO	0	0.037	0.004	42.964	0.002	0.002	0.000	0.000	0.000	0.000
69	A	108	GLU	-1	-0.904	-0.933	45.615	-0.040	-0.040	0.000	0.000	0.000	0.000
70	A	109	PHE	0	0.051	0.005	46.210	0.002	0.002	0.000	0.000	0.000	0.000
71	A	110	ASN	0	-0.061	-0.039	45.384	0.001	0.001	0.000	0.000	0.000	0.000
72	A	111	LEU	0	-0.027	-0.006	49.139	0.001	0.001	0.000	0.000	0.000	0.000
73	A	112	ARG	1	0.825	0.891	51.674	0.032	0.032	0.000	0.000	0.000	0.000
74	A	113	THR	0	-0.030	-0.019	48.227	0.000	0.000	0.000	0.000	0.000	0.000
75	A	114	ARG	1	0.793	0.870	51.401	0.026	0.026	0.000	0.000	0.000	0.000
76	A	115	PHE	0	-0.007	-0.012	44.227	0.000	0.000	0.000	0.000	0.000	0.000
77	A	116	GLU	-1	-0.828	-0.883	49.615	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	117	SER	0	-0.081	-0.063	47.326	0.000	0.000	0.000	0.000	0.000	0.000
79	A	118	ASP	-1	-0.807	-0.905	48.308	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	119	MET	0	-0.046	-0.006	44.359	0.000	0.000	0.000	0.000	0.000	0.000
81	A	120	THR	0	0.028	-0.019	49.966	0.001	0.001	0.000	0.000	0.000	0.000
82	A	121	ALA	0	0.037	0.010	50.347	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	122	SER	0	-0.017	-0.018	50.720	0.000	0.000	0.000	0.000	0.000	0.000
84	A	123	GLU	-1	-0.769	-0.827	46.631	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	124	HIS	0	0.069	0.028	45.901	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	125	LYS	1	0.787	0.874	46.289	0.017	0.017	0.000	0.000	0.000	0.000
87	A	126	TYR	0	-0.058	-0.041	41.037	0.001	0.001	0.000	0.000	0.000	0.000
88	A	127	LEU	0	0.055	0.018	40.662	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	128	ASN	0	-0.021	-0.004	41.632	0.000	0.000	0.000	0.000	0.000	0.000
90	A	129	GLU	-1	-0.836	-0.903	42.739	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	130	PHE	0	0.024	0.022	34.354	0.000	0.000	0.000	0.000	0.000	0.000
92	A	131	LEU	0	0.011	0.006	37.046	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	132	ASN	0	-0.019	-0.008	38.530	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	133	GLN	0	-0.018	-0.008	36.310	0.003	0.003	0.000	0.000	0.000	0.000
95	A	134	ALA	0	0.018	0.008	34.277	0.000	0.000	0.000	0.000	0.000	0.000
96	A	135	PHE	0	0.003	0.002	34.273	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	136	ARG	1	0.905	0.954	35.851	0.020	0.020	0.000	0.000	0.000	0.000
98	A	137	ASP	-1	-0.815	-0.898	32.318	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	138	SER	0	-0.109	-0.066	31.261	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	139	GLN	0	-0.001	-0.002	31.724	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	140	LYS	1	0.851	0.936	31.023	0.022	0.022	0.000	0.000	0.000	0.000
102	A	141	PRO	0	0.022	0.005	29.199	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	142	GLY	0	0.020	0.004	25.344	0.003	0.003	0.000	0.000	0.000	0.000
104	A	143	ARG	1	0.853	0.951	24.990	0.042	0.042	0.000	0.000	0.000	0.000
105	A	144	LEU	0	0.002	0.005	24.912	0.000	0.000	0.000	0.000	0.000	0.000
106	A	145	PRO	0	0.058	0.011	28.399	0.000	0.000	0.000	0.000	0.000	0.000
107	A	146	PHE	0	-0.002	0.020	32.079	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	147	ALA	0	-0.014	-0.002	34.608	0.003	0.003	0.000	0.000	0.000	0.000
109	A	148	TYR	0	0.005	-0.010	37.506	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	149	LYS	1	0.931	0.958	40.913	0.032	0.032	0.000	0.000	0.000	0.000
111	A	150	HIS	0	-0.039	-0.016	43.981	0.000	0.000	0.000	0.000	0.000	0.000
112	A	151	THR	0	-0.074	-0.057	47.252	0.000	0.000	0.000	0.000	0.000	0.000
113	A	152	LYS	1	0.934	0.982	49.832	0.021	0.021	0.000	0.000	0.000	0.000
114	A	153	GLN	0	0.027	0.024	50.229	0.000	0.000	0.000	0.000	0.000	0.000
115	A	154	VAL	0	0.026	0.020	54.820	0.001	0.001	0.000	0.000	0.000	0.000
116	A	155	ASP	-1	-0.809	-0.872	53.857	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	156	LEU	0	-0.004	-0.006	57.110	0.001	0.001	0.000	0.000	0.000	0.000
118	A	157	PHE	0	-0.005	-0.014	55.815	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	158	TYR	0	0.023	0.010	60.913	0.001	0.001	0.000	0.000	0.000	0.000
120	A	159	GLU	-1	-0.734	-0.818	62.293	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	160	THR	0	-0.013	-0.022	60.305	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	161	GLU	-1	-0.862	-0.888	63.766	-0.022	-0.022	0.000	0.000	0.000	0.000
123	A	162	ASP	-1	-0.802	-0.884	64.561	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	163	ASN	0	-0.072	-0.028	59.118	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	164	SER	0	-0.023	-0.030	57.528	0.001	0.001	0.000	0.000	0.000	0.000
126	A	165	ARG	1	0.732	0.817	59.527	0.023	0.023	0.000	0.000	0.000	0.000
127	A	166	ASP	-1	-0.817	-0.885	57.025	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	167	LYS	1	0.815	0.875	58.137	0.025	0.025	0.000	0.000	0.000	0.000
129	A	168	ILE	0	0.001	0.008	57.706	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	169	ARG	1	0.780	0.887	49.882	0.035	0.035	0.000	0.000	0.000	0.000
131	A	170	VAL	0	0.018	-0.005	56.291	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	171	SER	0	-0.033	-0.025	53.435	0.000	0.000	0.000	0.000	0.000	0.000
133	A	172	LYS	1	0.868	0.924	55.408	0.022	0.022	0.000	0.000	0.000	0.000
134	A	173	ASN	0	-0.025	-0.026	53.870	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	174	GLN	0	-0.046	-0.046	56.302	0.001	0.001	0.000	0.000	0.000	0.000
136	A	175	SER	0	-0.054	-0.042	56.528	0.001	0.001	0.000	0.000	0.000	0.000
137	A	176	ASP	-1	-0.787	-0.870	56.954	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	177	ASN	0	0.000	0.012	59.788	0.000	0.000	0.000	0.000	0.000	0.000
139	A	178	GLN	0	0.045	0.043	56.744	0.000	0.000	0.000	0.000	0.000	0.000
140	A	179	VAL	0	-0.012	-0.030	56.251	0.000	0.000	0.000	0.000	0.000	0.000
141	A	180	LEU	0	-0.082	-0.030	51.840	0.000	0.000	0.000	0.000	0.000	0.000
142	A	181	ALA	0	-0.003	-0.006	51.308	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	182	CYS	0	-0.035	-0.012	53.345	0.002	0.002	0.000	0.000	0.000	0.000
144	A	183	VAL	0	0.009	0.014	51.052	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	184	LYS	1	0.877	0.943	54.084	0.031	0.031	0.000	0.000	0.000	0.000
146	A	185	LYS	1	0.730	0.881	46.273	0.040	0.040	0.000	0.000	0.000	0.000
147	A	186	ARG	1	0.887	0.927	49.163	0.042	0.042	0.000	0.000	0.000	0.000
148	A	187	ARG	1	0.831	0.896	46.722	0.039	0.039	0.000	0.000	0.000	0.000
149	A	188	VAL	0	-0.024	-0.017	45.640	0.001	0.001	0.000	0.000	0.000	0.000
150	A	189	ALA	0	0.020	0.011	43.567	0.000	0.000	0.000	0.000	0.000	0.000
151	A	190	ASP	-1	-0.808	-0.902	43.517	-0.044	-0.044	0.000	0.000	0.000	0.000
152	A	191	LEU	0	-0.010	0.004	37.917	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	192	PHE	0	0.028	0.013	41.212	0.000	0.000	0.000	0.000	0.000	0.000
154	A	193	LEU	0	-0.014	-0.020	35.587	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	194	TYR	0	0.046	0.026	40.041	0.001	0.001	0.000	0.000	0.000	0.000
156	A	195	CYS	0	-0.098	-0.063	38.896	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	196	PRO	0	0.049	0.041	39.960	0.002	0.002	0.000	0.000	0.000	0.000
158	A	197	ASN	0	-0.060	-0.041	36.784	0.003	0.003	0.000	0.000	0.000	0.000
159	A	198	ASP	-1	-0.809	-0.892	37.543	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	199	ALA	0	-0.007	-0.003	40.692	0.001	0.001	0.000	0.000	0.000	0.000
161	A	200	PHE	0	0.003	0.008	41.746	0.001	0.001	0.000	0.000	0.000	0.000
162	A	201	ASP	-1	-0.733	-0.839	41.652	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	202	ILE	0	-0.044	-0.038	37.916	0.000	0.000	0.000	0.000	0.000	0.000
164	A	203	ARG	1	0.877	0.957	41.226	0.042	0.042	0.000	0.000	0.000	0.000
165	A	204	ILE	0	0.004	0.001	36.115	0.000	0.000	0.000	0.000	0.000	0.000
166	A	205	SER	0	0.009	-0.003	40.332	0.002	0.002	0.000	0.000	0.000	0.000
167	A	206	ILE	0	-0.062	-0.015	39.495	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	207	SER	0	-0.014	-0.032	43.121	0.003	0.003	0.000	0.000	0.000	0.000
169	A	208	ASP	-1	-0.755	-0.863	45.041	-0.043	-0.043	0.000	0.000	0.000	0.000
170	A	209	GLU	-1	-0.810	-0.919	47.408	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	210	LEU	0	0.045	0.026	49.089	0.000	0.000	0.000	0.000	0.000	0.000
172	A	211	PRO	0	-0.021	-0.007	50.072	0.002	0.002	0.000	0.000	0.000	0.000
173	A	212	VAL	0	-0.017	-0.004	53.078	0.000	0.000	0.000	0.000	0.000	0.000
174	A	213	SER	0	0.006	0.010	56.916	0.000	0.000	0.000	0.000	0.000	0.000
175	A	214	MET	0	0.012	-0.019	59.846	0.000	0.000	0.000	0.000	0.000	0.000
176	A	215	PRO	0	0.009	0.012	61.078	0.000	0.000	0.000	0.000	0.000	0.000
177	A	216	SER	0	0.002	-0.001	64.272	0.000	0.000	0.000	0.000	0.000	0.000
178	A	217	GLY	0	0.028	0.011	67.690	0.000	0.000	0.000	0.000	0.000	0.000
179	A	218	ASN	0	-0.026	-0.011	68.606	0.000	0.000	0.000	0.000	0.000	0.000
180	A	219	GLN	0	-0.027	-0.004	66.734	0.000	0.000	0.000	0.000	0.000	0.000
181	A	220	GLN	0	0.025	0.012	68.287	0.000	0.000	0.000	0.000	0.000	0.000
182	A	221	PRO	0	-0.024	-0.021	63.956	0.000	0.000	0.000	0.000	0.000	0.000
183	A	222	SER	0	-0.025	-0.040	64.494	0.001	0.001	0.000	0.000	0.000	0.000
184	A	223	LEU	0	-0.004	0.001	60.590	0.000	0.000	0.000	0.000	0.000	0.000
185	A	224	THR	0	-0.033	-0.032	61.507	0.000	0.000	0.000	0.000	0.000	0.000
186	A	225	ARG	1	0.879	0.955	56.258	0.025	0.025	0.000	0.000	0.000	0.000
187	A	226	LEU	0	0.011	0.016	57.779	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	227	LYS	1	0.858	0.929	50.632	0.030	0.030	0.000	0.000	0.000	0.000
189	A	228	ASP	-1	-0.784	-0.864	51.285	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	229	ARG	1	0.905	0.944	44.645	0.036	0.036	0.000	0.000	0.000	0.000
191	A	230	VAL	0	0.001	-0.010	44.126	0.001	0.001	0.000	0.000	0.000	0.000
192	A	231	GLY	0	0.071	0.046	42.156	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	232	TYR	0	-0.043	-0.051	37.840	0.002	0.002	0.000	0.000	0.000	0.000
194	A	233	VAL	0	-0.012	-0.011	35.066	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	234	HIS	0	-0.035	-0.026	29.036	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	235	GLN	0	0.022	0.003	24.891	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	236	GLU	-1	-0.839	-0.906	29.637	-0.088	-0.088	0.000	0.000	0.000	0.000
198	A	237	ILE	0	-0.013	0.009	29.673	0.001	0.001	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.783	0.883	33.544	0.053	0.053	0.000	0.000	0.000	0.000
200	A	239	ILE	0	0.020	0.005	34.264	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	240	ASP	-1	-0.847	-0.923	38.471	-0.039	-0.039	0.000	0.000	0.000	0.000
202	A	241	LEU	0	0.037	0.041	42.290	0.000	0.000	0.000	0.000	0.000	0.000
203	A	242	THR	0	-0.062	-0.049	44.780	0.000	0.000	0.000	0.000	0.000	0.000
204	A	243	LYS	1	0.867	0.953	48.272	0.024	0.024	0.000	0.000	0.000	0.000
205	A	244	THR	0	-0.031	-0.034	51.879	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	245	THR	0	0.000	0.008	54.740	0.001	0.001	0.000	0.000	0.000	0.000
207	A	246	GLN	0	0.002	-0.013	57.751	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	247	ASN	0	-0.001	-0.004	60.747	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	ASP	-1	-0.805	-0.899	64.223	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	249	PRO	0	-0.049	-0.019	66.588	0.001	0.001	0.000	0.000	0.000	0.000
211	A	250	VAL	0	-0.067	-0.031	69.545	0.001	0.001	0.000	0.000	0.000	0.000
212	A	251	TYR	0	-0.028	-0.017	66.748	0.001	0.001	0.000	0.000	0.000	0.000
213	A	252	ASP	-1	-0.903	-0.943	66.930	-0.015	-0.015	0.000	0.000	0.000	0.000
214	A	253	THR	0	-0.038	-0.015	62.118	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	254	THR	0	0.008	0.000	58.093	0.001	0.001	0.000	0.000	0.000	0.000
216	A	255	GLU	-1	-0.901	-0.961	55.575	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	256	ARG	1	0.793	0.903	51.614	0.029	0.029	0.000	0.000	0.000	0.000
218	A	257	HIS	0	-0.032	-0.040	49.824	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	258	GLU	-1	-0.769	-0.847	47.129	-0.034	-0.034	0.000	0.000	0.000	0.000
220	A	259	LEU	0	0.014	-0.007	40.165	0.001	0.001	0.000	0.000	0.000	0.000
221	A	260	GLH	0	-0.066	-0.039	41.524	0.000	0.000	0.000	0.000	0.000	0.000
222	A	261	VAL	0	0.011	0.009	35.019	0.000	0.000	0.000	0.000	0.000	0.000
223	A	262	GLU	-1	-0.774	-0.869	37.631	-0.051	-0.051	0.000	0.000	0.000	0.000
224	A	263	PHE	0	0.005	-0.010	31.428	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	264	GLY	0	0.013	0.010	35.491	0.002	0.002	0.000	0.000	0.000	0.000
226	A	265	ASN	0	-0.038	-0.022	32.694	0.004	0.004	0.000	0.000	0.000	0.000
227	A	266	ILE	0	0.069	0.027	34.128	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	267	ALA	0	0.013	0.014	35.943	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	268	ASP	-1	-0.773	-0.861	29.083	-0.106	-0.106	0.000	0.000	0.000	0.000
230	A	269	LEU	0	-0.002	-0.001	31.037	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	270	ARG	1	0.848	0.927	32.612	0.060	0.060	0.000	0.000	0.000	0.000
232	A	271	ASP	-1	-0.796	-0.882	29.228	-0.110	-0.110	0.000	0.000	0.000	0.000
233	A	272	ARG	1	0.766	0.848	24.850	0.113	0.113	0.000	0.000	0.000	0.000
234	A	273	ALA	0	0.017	0.011	29.215	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	274	GLN	0	-0.047	-0.023	31.909	0.003	0.003	0.000	0.000	0.000	0.000
236	A	275	LYS	1	0.840	0.888	26.396	0.114	0.114	0.000	0.000	0.000	0.000
237	A	276	ALA	0	-0.026	-0.020	27.701	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	277	LYS	1	0.873	0.949	28.697	0.078	0.078	0.000	0.000	0.000	0.000
239	A	278	ASP	-1	-0.865	-0.909	29.462	-0.100	-0.100	0.000	0.000	0.000	0.000
240	A	279	GLY	0	0.003	0.005	27.180	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	280	MET	0	-0.055	-0.032	21.653	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	281	GLU	-1	-0.714	-0.853	24.719	-0.137	-0.137	0.000	0.000	0.000	0.000
243	A	282	ALA	0	-0.031	-0.010	20.059	0.003	0.003	0.000	0.000	0.000	0.000
244	A	283	PRO	0	-0.037	-0.029	22.079	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	284	LEU	0	0.059	0.051	23.599	0.007	0.007	0.000	0.000	0.000	0.000
246	A	285	PHE	0	0.009	-0.004	23.143	0.004	0.004	0.000	0.000	0.000	0.000
247	A	286	ARG	1	0.937	0.961	19.008	0.215	0.215	0.000	0.000	0.000	0.000
248	A	287	ARG	1	0.784	0.887	23.546	0.100	0.100	0.000	0.000	0.000	0.000
249	A	288	VAL	0	0.044	0.011	27.081	0.008	0.008	0.000	0.000	0.000	0.000
250	A	289	GLN	0	-0.036	-0.020	23.859	0.005	0.005	0.000	0.000	0.000	0.000
251	A	290	LEU	0	0.011	0.014	25.284	0.006	0.006	0.000	0.000	0.000	0.000
252	A	291	PHE	0	0.015	0.015	27.164	0.008	0.008	0.000	0.000	0.000	0.000
253	A	292	MET	0	0.025	0.009	30.162	0.007	0.007	0.000	0.000	0.000	0.000
254	A	293	ASP	-1	-0.793	-0.864	26.242	-0.098	-0.098	0.000	0.000	0.000	0.000
255	A	294	ASN	0	-0.057	-0.040	29.491	0.010	0.010	0.000	0.000	0.000	0.000
256	A	295	VAL	0	0.015	0.007	32.027	0.005	0.005	0.000	0.000	0.000	0.000
257	A	296	ARG	1	0.778	0.865	28.486	0.089	0.089	0.000	0.000	0.000	0.000
258	A	297	ILE	0	-0.051	-0.022	29.513	0.004	0.004	0.000	0.000	0.000	0.000
259	A	298	LEU	0	-0.007	-0.014	33.831	0.004	0.004	0.000	0.000	0.000	0.000
260	A	299	ARG	1	0.719	0.841	35.051	0.057	0.057	0.000	0.000	0.000	0.000
261	A	300	ARG	1	0.936	0.973	30.497	0.060	0.060	0.000	0.000	0.000	0.000
262	A	301	GLU	-1	-0.890	-0.908	37.573	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	302	HIS	1	0.845	0.880	39.138	0.027	0.027	0.000	0.000	0.000	0.000
264	A	303	SER	0	0.004	0.031	42.716	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:ALA)