FMO DATABASE

FMODB ID: QN19Y

Calculation Name: 4D0K-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: 4D0K

Chain ID: A

ChEMBL ID:
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UniProt ID: G0SAK8

Base Structure: X-ray

Registration Date: 2023-09-26

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5280795.736729
FMO2-HF: Nuclear repulsion	5145848.117339
FMO2-HF: Total energy	-134947.619391
FMO2-MP2: Total energy	-135332.451609

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:1:MET)

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

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.
-15.694	-12.947	19.632	-8.875	-13.505	0.009

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.012

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	3	ALA	0	-0.011	-0.019	2.960	0.077	1.856	0.203	-0.922	-1.060	-0.007
4	A	4	ASP	-1	-0.884	-0.958	5.761	-2.013	-2.013	0.000	0.000	0.000	0.000
5	A	5	TRP	0	-0.077	-0.035	2.775	-1.416	-0.068	2.782	-0.925	-3.205	-0.012
6	A	6	ASP	-1	-0.834	-0.933	6.297	0.308	0.308	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.824	-0.881	9.298	0.379	0.379	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.054	-0.012	10.014	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.010	-0.015	12.774	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.890	0.948	15.180	-0.086	-0.086	0.000	0.000	0.000	0.000
11	A	11	ILE	0	0.000	0.017	17.873	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.004	-0.010	20.822	0.037	0.037	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.009	-0.004	23.424	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.015	-0.020	24.622	0.020	0.020	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.032	0.035	27.406	0.007	0.007	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.016	-0.005	27.507	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.045	0.034	30.549	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.110	-0.031	33.000	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.056	-0.017	33.573	0.002	0.002	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.843	-0.935	33.092	0.147	0.147	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.064	0.047	31.647	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	PRO	0	0.019	0.040	29.789	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.781	0.863	28.976	-0.195	-0.195	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.087	0.030	23.349	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.033	-0.005	21.380	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.070	-0.062	23.080	0.020	0.020	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.012	0.001	21.635	0.021	0.021	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.023	-0.008	16.504	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.009	-0.001	16.231	0.044	0.044	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.028	0.033	11.116	-0.050	-0.050	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.748	-0.858	15.312	0.119	0.119	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.024	-0.015	15.985	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.053	-0.026	17.049	-0.029	-0.029	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.029	0.019	18.743	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.691	-0.804	14.583	-0.172	-0.172	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.030	-0.026	17.346	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.005	0.024	14.850	0.034	0.034	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.046	-0.039	17.383	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.018	0.002	19.518	0.045	0.045	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.044	0.009	22.014	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.008	0.018	23.811	0.022	0.022	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.785	-0.889	27.561	0.195	0.195	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.763	0.870	31.018	-0.134	-0.134	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.018	0.012	31.903	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.847	0.927	29.840	-0.157	-0.157	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.060	0.023	25.538	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.073	-0.032	24.247	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.032	0.024	22.133	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.018	-0.019	19.378	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.043	0.019	19.019	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.050	0.027	16.700	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.903	0.944	13.505	0.464	0.464	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.879	-0.930	15.237	-0.137	-0.137	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.065	-0.030	15.625	0.042	0.042	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.052	0.026	19.059	0.020	0.020	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.886	0.940	22.642	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.047	-0.022	24.018	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.015	0.005	25.714	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.030	-0.038	26.847	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.002	0.010	27.394	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.926	0.952	31.078	-0.083	-0.083	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.029	0.023	29.355	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.004	0.016	32.469	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.003	-0.001	35.833	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.026	0.010	36.553	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.031	0.004	37.207	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.792	-0.858	36.555	0.124	0.124	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.046	0.045	34.425	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.018	-0.016	28.784	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.026	0.005	25.840	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.821	0.914	26.834	-0.209	-0.209	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.039	0.009	22.362	0.032	0.032	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.023	0.017	20.909	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.044	-0.013	21.671	0.029	0.029	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.037	0.016	18.551	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.024	0.013	22.770	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.770	-0.874	24.716	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.843	0.895	26.247	-0.038	-0.038	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.008	0.004	26.894	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.012	0.015	23.553	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.019	-0.014	25.089	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.004	-0.016	25.300	0.019	0.019	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.043	-0.007	27.047	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.065	0.026	28.763	0.009	0.009	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.059	-0.060	31.599	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.852	0.926	33.799	-0.138	-0.138	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.024	-0.021	34.666	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.032	0.014	30.480	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.037	-0.028	30.440	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.003	0.017	28.342	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.050	0.033	29.233	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.037	0.014	28.612	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.788	0.868	21.799	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.886	0.903	26.523	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.004	0.008	29.262	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.024	-0.016	30.686	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.021	0.013	32.690	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.048	-0.018	31.191	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	TRP	0	0.011	-0.007	31.243	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.008	-0.001	34.431	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.007	0.026	34.740	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.849	0.852	36.774	-0.103	-0.103	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.062	0.034	39.369	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.821	-0.890	41.116	0.108	0.108	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.003	0.007	40.384	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.080	0.002	35.870	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.827	0.876	38.119	-0.122	-0.122	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.755	-0.853	33.936	0.203	0.203	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.005	0.016	31.777	0.011	0.011	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.733	0.843	28.443	-0.238	-0.238	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.017	0.013	25.585	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.024	-0.009	25.222	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.021	0.009	24.575	0.037	0.037	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.030	0.022	22.823	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.024	-0.036	26.526	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.005	-0.021	27.785	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.809	0.910	29.783	-0.116	-0.116	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.022	0.003	26.484	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.006	-0.005	24.143	0.015	0.015	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.003	-0.003	27.157	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.769	-0.835	30.146	0.118	0.118	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.005	0.009	27.476	0.013	0.013	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.032	-0.015	29.294	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.014	0.009	29.268	0.018	0.018	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.044	0.008	30.295	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.060	0.017	30.976	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	TRP	0	-0.045	-0.031	30.176	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.013	0.002	34.518	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.790	-0.888	36.716	0.161	0.161	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.095	-0.047	37.886	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.024	0.011	33.324	0.014	0.014	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	-0.013	34.579	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.004	-0.007	33.839	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.004	-0.008	33.262	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.784	-0.880	33.327	0.089	0.089	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.007	-0.014	29.036	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.026	-0.009	31.949	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.777	0.863	34.482	-0.079	-0.079	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.023	0.024	35.768	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.838	-0.897	36.765	0.075	0.075	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.051	-0.044	37.367	0.008	0.008	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.024	0.001	36.121	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.899	0.959	36.876	-0.128	-0.128	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.014	-0.005	38.546	0.008	0.008	0.000	0.000	0.000	0.000
145	A	145	ILE	0	0.005	0.002	35.810	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.044	0.022	38.175	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.019	0.000	35.282	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.029	-0.017	35.579	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	HIS	1	0.839	0.899	32.629	-0.221	-0.221	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.001	0.002	33.595	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.056	-0.069	28.792	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.030	-0.035	26.627	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.039	0.026	20.858	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.043	-0.014	23.376	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.859	0.950	15.467	-0.713	-0.713	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.877	0.934	20.073	-0.254	-0.254	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.030	0.023	19.233	0.023	0.023	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.811	0.882	21.135	-0.275	-0.275	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.008	-0.012	24.095	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.000	-0.005	24.017	0.030	0.030	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.020	0.008	22.138	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.018	-0.003	24.000	0.015	0.015	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.049	0.026	23.638	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.031	-0.010	25.741	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.847	0.939	28.308	-0.206	-0.206	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.011	0.004	30.289	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.039	0.043	27.004	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.016	0.015	26.672	0.020	0.020	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.021	0.009	22.885	0.007	0.007	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.747	-0.808	26.330	0.237	0.237	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.003	-0.002	25.179	0.017	0.017	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.003	0.001	27.810	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.744	-0.855	28.898	0.168	0.168	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.015	0.000	27.464	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.006	0.016	30.145	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.055	-0.048	33.705	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.002	-0.014	32.119	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.908	0.953	34.497	-0.145	-0.145	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.005	0.004	31.612	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.032	-0.015	30.594	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.886	0.947	28.399	-0.271	-0.271	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.015	-0.013	29.528	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.019	-0.013	20.144	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.029	-0.030	27.019	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.002	0.012	22.424	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	HIS	0	0.019	0.013	20.360	0.074	0.074	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.005	0.005	25.371	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.020	-0.016	28.392	-0.017	-0.017	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.055	-0.055	24.634	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.024	-0.008	21.682	0.021	0.021	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.063	-0.052	19.588	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.795	-0.878	15.828	0.898	0.898	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.041	-0.019	18.188	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.765	-0.876	13.153	0.998	0.998	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.001	-0.009	16.314	-0.022	-0.022	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.012	0.004	12.779	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.002	-0.013	14.817	0.046	0.046	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.756	-0.853	16.676	0.295	0.295	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.012	0.015	14.252	-0.018	-0.018	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.044	-0.027	17.563	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	201	VAL	0	-0.003	0.000	13.189	0.005	0.005	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.028	-0.029	16.538	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	203	CYS	0	0.007	0.033	15.988	0.098	0.098	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.054	0.009	18.677	-0.057	-0.057	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.007	0.039	22.371	0.030	0.030	0.000	0.000	0.000	0.000
206	A	206	SER	0	0.012	0.010	25.062	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	215	TYR	0	0.000	0.009	27.180	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	216	MET	0	0.000	0.001	24.688	0.016	0.016	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.021	0.008	20.174	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	218	ASP	-1	-0.737	-0.855	21.362	0.452	0.452	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.021	-0.010	19.270	0.066	0.066	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.066	-0.063	16.779	0.007	0.007	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.046	0.037	13.430	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.028	-0.023	16.429	-0.023	-0.023	0.000	0.000	0.000	0.000
215	A	223	VAL	0	0.032	-0.003	15.455	0.070	0.070	0.000	0.000	0.000	0.000
216	A	224	PHE	0	-0.032	-0.017	18.330	-0.093	-0.093	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.739	-0.851	19.399	0.385	0.385	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.029	-0.037	20.668	-0.049	-0.049	0.000	0.000	0.000	0.000
219	A	227	LYS	1	0.916	0.962	20.996	-0.245	-0.245	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.090	-0.068	22.130	-0.057	-0.057	0.000	0.000	0.000	0.000
221	A	229	MET	0	-0.064	-0.010	24.822	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	230	ALA	0	0.020	0.014	24.234	-0.019	-0.019	0.000	0.000	0.000	0.000
223	A	231	SER	0	0.006	0.011	22.654	0.025	0.025	0.000	0.000	0.000	0.000
224	A	232	MET	0	-0.033	-0.011	17.535	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.958	0.976	17.101	-0.448	-0.448	0.000	0.000	0.000	0.000
226	A	234	PRO	0	-0.002	0.003	17.335	0.053	0.053	0.000	0.000	0.000	0.000
227	A	235	MET	0	0.003	0.017	11.731	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	236	PRO	0	-0.037	-0.013	13.633	0.012	0.012	0.000	0.000	0.000	0.000
229	A	237	PHE	0	0.027	-0.008	11.098	0.110	0.110	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.036	0.001	14.984	-0.063	-0.063	0.000	0.000	0.000	0.000
231	A	239	PRO	0	-0.061	-0.020	14.013	-0.082	-0.082	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.043	-0.008	17.160	-0.026	-0.026	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.025	0.011	15.935	0.059	0.059	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.025	-0.018	16.184	-0.105	-0.105	0.000	0.000	0.000	0.000
235	A	243	HIS	0	0.006	-0.015	14.373	-0.061	-0.061	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.012	-0.007	11.082	0.191	0.191	0.000	0.000	0.000	0.000
237	A	245	ARG	1	0.704	0.816	9.753	-1.287	-1.287	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.002	-0.004	8.886	0.579	0.579	0.000	0.000	0.000	0.000
239	A	247	HIS	0	0.057	0.021	2.877	-0.183	0.581	0.078	-0.178	-0.664	0.001
240	A	248	PRO	0	-0.016	0.000	7.130	-0.252	-0.252	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.804	0.890	7.343	0.270	0.270	0.000	0.000	0.000	0.000
242	A	250	MET	0	-0.049	-0.014	3.098	-0.130	0.786	0.103	-0.182	-0.837	0.000
243	A	251	LEU	0	0.026	0.004	7.953	0.380	0.380	0.000	0.000	0.000	0.000
244	A	252	THR	0	-0.040	-0.028	9.588	-0.081	-0.081	0.000	0.000	0.000	0.000
245	A	253	THR	0	-0.050	-0.014	3.764	-0.263	-0.039	0.002	-0.047	-0.180	0.000
246	A	254	ALA	0	-0.017	-0.008	7.262	-0.227	-0.227	0.000	0.000	0.000	0.000
247	A	255	ILE	0	0.011	0.010	3.714	0.158	0.814	0.148	-0.139	-0.665	0.000
248	A	256	VAL	0	0.004	0.000	6.991	-0.901	-0.901	0.000	0.000	0.000	0.000
249	A	257	THR	0	0.029	0.007	9.878	0.232	0.232	0.000	0.000	0.000	0.000
250	A	258	SER	0	0.045	0.040	12.541	-0.137	-0.137	0.000	0.000	0.000	0.000
251	A	259	GLN	0	0.006	-0.018	15.830	0.004	0.004	0.000	0.000	0.000	0.000
252	A	260	HIS	0	0.018	0.004	17.459	-0.059	-0.059	0.000	0.000	0.000	0.000
253	A	261	GLY	0	0.068	0.048	14.420	-0.042	-0.042	0.000	0.000	0.000	0.000
254	A	262	GLN	0	-0.006	0.016	12.022	0.147	0.147	0.000	0.000	0.000	0.000
255	A	263	MET	0	-0.008	-0.005	8.195	0.058	0.058	0.000	0.000	0.000	0.000
256	A	264	HIS	0	-0.030	-0.029	7.212	0.048	0.048	0.000	0.000	0.000	0.000
257	A	265	VAL	0	0.000	0.001	2.276	-1.470	-0.703	3.343	-0.775	-3.335	0.004
258	A	266	VAL	0	0.018	0.004	4.984	-0.816	-0.767	-0.001	-0.007	-0.041	0.000
259	A	267	ASP	-1	-0.751	-0.871	6.994	1.016	1.016	0.000	0.000	0.000	0.000
260	A	268	ILE	0	0.021	-0.008	8.396	-0.213	-0.213	0.000	0.000	0.000	0.000
261	A	269	MET	0	-0.104	-0.045	11.505	-0.159	-0.159	0.000	0.000	0.000	0.000
262	A	270	ASN	0	-0.039	-0.017	9.497	-0.087	-0.087	0.000	0.000	0.000	0.000
263	A	271	PRO	0	0.008	0.003	9.626	0.036	0.036	0.000	0.000	0.000	0.000
264	A	272	ASN	0	-0.041	-0.022	10.437	0.145	0.145	0.000	0.000	0.000	0.000
265	A	273	SER	0	-0.015	0.008	5.940	-0.078	-0.078	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.044	-0.022	5.635	0.108	0.108	0.000	0.000	0.000	0.000
267	A	275	THR	0	-0.006	-0.006	1.880	-9.694	-13.834	12.972	-5.587	-3.245	0.024
268	A	276	VAL	0	-0.023	-0.009	5.084	0.061	0.184	-0.001	-0.010	-0.112	0.000
269	A	277	ARG	1	0.835	0.915	6.513	-0.483	-0.483	0.000	0.000	0.000	0.000
270	A	278	TYR	0	0.017	-0.004	8.811	0.095	0.095	0.000	0.000	0.000	0.000
271	A	279	ALA	0	0.055	0.038	12.019	-0.145	-0.145	0.000	0.000	0.000	0.000
272	A	280	ASN	0	-0.007	0.003	13.457	0.011	0.011	0.000	0.000	0.000	0.000
273	A	281	ILE	0	-0.060	-0.038	16.021	-0.056	-0.056	0.000	0.000	0.000	0.000
274	A	282	SER	0	-0.051	-0.054	18.720	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	283	SER	0	-0.002	0.006	21.841	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	284	TYR	0	0.026	0.012	20.933	0.033	0.033	0.000	0.000	0.000	0.000
277	A	285	VAL	0	0.016	0.000	15.942	-0.043	-0.043	0.000	0.000	0.000	0.000
278	A	286	LYS	1	0.780	0.894	18.962	-0.421	-0.421	0.000	0.000	0.000	0.000
279	A	287	LEU	0	-0.013	-0.010	17.752	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	288	PHE	0	0.004	-0.008	8.685	-0.064	-0.064	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.828	-0.884	12.442	0.762	0.762	0.000	0.000	0.000	0.000
282	A	290	ILE	0	-0.001	0.001	5.229	0.088	0.088	0.000	0.000	0.000	0.000
283	A	291	ALA	0	-0.005	0.008	8.617	-0.087	-0.087	0.000	0.000	0.000	0.000
284	A	292	PRO	0	0.019	-0.011	8.870	0.044	0.044	0.000	0.000	0.000	0.000
285	A	293	SER	0	0.008	-0.012	8.788	0.049	0.049	0.000	0.000	0.000	0.000
286	A	294	GLY	0	-0.019	-0.027	5.784	-0.130	-0.130	0.000	0.000	0.000	0.000
287	A	295	GLU	-1	-0.812	-0.903	3.759	-4.012	-3.751	0.003	-0.103	-0.161	-0.001
288	A	296	ALA	0	0.004	0.003	5.686	-0.017	-0.017	0.000	0.000	0.000	0.000
289	A	297	LEU	0	-0.039	-0.008	5.620	0.321	0.321	0.000	0.000	0.000	0.000
290	A	298	VAL	0	-0.019	-0.004	8.584	-0.183	-0.183	0.000	0.000	0.000	0.000
291	A	299	ILE	0	0.020	0.008	12.081	0.157	0.157	0.000	0.000	0.000	0.000
292	A	300	GLY	0	0.029	0.019	13.992	-0.113	-0.113	0.000	0.000	0.000	0.000
293	A	301	ASP	-1	-0.734	-0.856	17.785	0.411	0.411	0.000	0.000	0.000	0.000
294	A	302	ALA	0	-0.023	-0.031	20.702	-0.037	-0.037	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.846	-0.879	23.901	0.241	0.241	0.000	0.000	0.000	0.000
296	A	304	CYS	0	-0.093	-0.042	23.860	-0.027	-0.027	0.000	0.000	0.000	0.000
297	A	305	ASN	0	-0.031	-0.013	19.794	-0.053	-0.053	0.000	0.000	0.000	0.000
298	A	306	ILE	0	-0.023	-0.021	16.430	0.049	0.049	0.000	0.000	0.000	0.000
299	A	307	HIS	1	0.731	0.847	14.336	-0.455	-0.455	0.000	0.000	0.000	0.000
300	A	308	LEU	0	-0.013	-0.004	11.374	0.122	0.122	0.000	0.000	0.000	0.000
301	A	309	TRP	0	-0.034	-0.037	7.287	0.045	0.045	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.065	0.015	5.961	0.121	0.121	0.000	0.000	0.000	0.000
303	A	311	SER	0	0.061	0.042	5.890	0.308	0.308	0.000	0.000	0.000	0.000
304	A	312	PRO	0	0.021	0.015	7.184	0.248	0.248	0.000	0.000	0.000	0.000
305	A	313	THR	0	-0.021	-0.014	10.736	0.110	0.110	0.000	0.000	0.000	0.000
306	A	314	LYS	1	0.741	0.855	5.423	3.251	3.251	0.000	0.000	0.000	0.000
307	A	315	ILE	0	-0.033	0.003	8.655	0.054	0.054	0.000	0.000	0.000	0.000
308	A	316	HIS	0	0.001	0.005	9.407	0.049	0.049	0.000	0.000	0.000	0.000
309	A	317	PHE	0	-0.026	-0.015	9.802	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	318	THR	0	-0.029	-0.029	11.825	0.070	0.070	0.000	0.000	0.000	0.000
311	A	319	ASP	-1	-0.833	-0.925	12.793	-0.218	-0.218	0.000	0.000	0.000	0.000
312	A	320	MET	0	-0.062	-0.022	14.281	-0.038	-0.038	0.000	0.000	0.000	0.000
313	A	321	ALA	0	0.027	0.032	14.715	0.037	0.037	0.000	0.000	0.000	0.000
314	A	322	ILE	0	-0.031	-0.020	16.795	-0.017	-0.017	0.000	0.000	0.000	0.000
315	A	323	PRO	0	-0.025	-0.018	20.474	0.016	0.016	0.000	0.000	0.000	0.000
316	A	324	ILE	0	-0.015	-0.006	20.750	0.013	0.013	0.000	0.000	0.000	0.000
317	A	325	GLU	-1	-0.820	-0.875	24.719	-0.017	-0.017	0.000	0.000	0.000	0.000
318	A	326	LEU	0	0.015	0.009	25.664	0.013	0.013	0.000	0.000	0.000	0.000
319	A	327	PRO	0	-0.035	-0.026	29.800	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	328	GLU	-1	-0.892	-0.940	32.314	-0.056	-0.056	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.073	-0.024	32.329	0.004	0.004	0.000	0.000	0.000	0.000
322	A	330	GLU	-1	-0.884	-0.947	34.357	-0.052	-0.052	0.000	0.000	0.000	0.000
323	A	331	GLU	-1	-0.938	-0.969	34.643	-0.080	-0.080	0.000	0.000	0.000	0.000
324	A	332	PRO	0	-0.065	-0.022	37.103	0.004	0.004	0.000	0.000	0.000	0.000
325	A	333	ALA	0	-0.042	-0.036	40.110	0.002	0.002	0.000	0.000	0.000	0.000
326	A	334	PRO	0	0.018	0.020	42.260	-0.004	-0.004	0.000	0.000	0.000	0.000
327	A	335	VAL	0	-0.041	-0.020	44.912	0.001	0.001	0.000	0.000	0.000	0.000
328	A	336	LEU	0	-0.073	-0.052	48.000	0.003	0.003	0.000	0.000	0.000	0.000
329	A	337	ASP	-1	-0.851	-0.921	46.600	-0.035	-0.035	0.000	0.000	0.000	0.000
330	A	338	TRP	0	-0.059	-0.029	49.324	0.003	0.003	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.050	-0.014	51.148	0.001	0.001	0.000	0.000	0.000	0.000
332	A	340	ILE	0	-0.010	0.005	51.680	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	341	GLU	-1	-0.902	-0.954	49.446	-0.007	-0.007	0.000	0.000	0.000	0.000
334	A	342	THR	0	-0.039	-0.046	53.290	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	PRO	0	-0.010	0.007	55.135	0.001	0.001	0.000	0.000	0.000	0.000
336	A	344	LEU	0	0.019	0.016	54.976	0.000	0.000	0.000	0.000	0.000	0.000
337	A	345	SER	0	-0.033	-0.010	57.119	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:1:MET)