FMO DATABASE

FMODB ID: RY538

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5274550.266054
FMO2-HF: Nuclear repulsion	5139604.056395
FMO2-HF: Total energy	-134946.209659
FMO2-MP2: Total energy	-135331.029008

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.
-9.701	-17.488	37.323	-15.079	-14.457	0.013

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 : -0.044 / q_NPA : -0.010

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	-0.005	-0.021	3.513	1.377	2.513	0.005	-0.567	-0.574	0.002
4	A	4	ASP	-1	-0.908	-0.965	6.153	-1.538	-1.538	0.000	0.000	0.000	0.000
5	A	5	TRP	0	-0.074	-0.030	2.860	-1.454	0.190	2.065	-0.818	-2.891	-0.010
6	A	6	ASP	-1	-0.862	-0.954	6.307	0.413	0.413	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.835	-0.887	9.502	0.388	0.388	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.057	-0.023	10.289	-0.084	-0.084	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.011	-0.025	13.050	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.883	0.955	15.479	-0.114	-0.114	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.003	0.014	18.107	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.005	-0.007	21.005	0.037	0.037	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.003	0.011	23.539	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.003	-0.028	24.432	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.016	0.023	27.587	0.008	0.008	0.000	0.000	0.000	0.000
16	A	16	PRO	0	0.025	0.002	27.684	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.029	0.028	30.654	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.073	-0.033	33.107	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.035	-0.025	33.243	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.872	-0.932	33.182	0.150	0.150	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.018	0.012	32.570	0.004	0.004	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.029	0.027	29.902	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.848	0.907	29.218	-0.192	-0.192	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.062	0.017	23.670	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.027	-0.009	21.731	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.078	-0.069	23.465	0.017	0.017	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.012	0.001	21.578	0.021	0.021	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.028	-0.001	16.410	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.001	0.005	16.222	0.048	0.048	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.036	0.036	10.909	-0.058	-0.058	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.737	-0.853	15.093	0.124	0.124	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.018	-0.008	15.506	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.053	-0.021	16.576	-0.032	-0.032	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.016	0.019	18.972	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.706	-0.809	14.683	-0.144	-0.144	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.031	-0.035	17.309	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.010	0.006	14.719	0.030	0.030	0.000	0.000	0.000	0.000
38	A	38	TRP	0	-0.048	-0.040	17.515	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.033	0.014	19.651	0.044	0.044	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.028	-0.005	21.958	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.009	0.009	23.712	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.758	-0.880	27.506	0.201	0.201	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.795	0.882	30.830	-0.142	-0.142	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.036	0.022	31.498	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.844	0.926	29.947	-0.163	-0.163	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.057	0.028	25.238	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	CYS	0	-0.072	-0.031	24.300	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.034	0.034	22.157	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	PHE	0	-0.029	-0.021	19.443	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.050	0.011	19.268	0.010	0.010	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.057	0.036	16.827	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.910	0.946	13.784	0.376	0.376	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.876	-0.926	15.476	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.069	-0.030	15.610	0.041	0.041	0.000	0.000	0.000	0.000
55	A	55	THR	0	0.047	0.031	19.091	0.017	0.017	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.886	0.945	22.696	-0.085	-0.085	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.024	-0.028	23.927	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.021	0.005	25.746	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ALA	0	-0.023	-0.032	26.849	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.011	0.005	27.338	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.946	0.964	30.704	-0.083	-0.083	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.027	0.016	29.333	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLN	0	-0.004	0.008	32.472	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.002	0.001	35.817	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.029	0.008	36.562	0.007	0.007	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.032	0.005	37.083	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.814	-0.866	36.771	0.122	0.122	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.045	0.048	34.335	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.022	-0.016	28.724	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.019	0.015	25.592	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.830	0.924	26.599	-0.207	-0.207	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.049	0.013	22.403	0.027	0.027	0.000	0.000	0.000	0.000
73	A	73	PHE	0	0.021	0.020	20.869	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.040	-0.007	21.531	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.035	0.013	18.302	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.034	0.022	22.592	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.819	-0.897	24.814	0.030	0.030	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.865	0.905	25.905	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.002	0.000	26.543	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.017	0.002	23.499	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.005	-0.006	25.248	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.013	-0.019	25.470	0.021	0.021	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.028	-0.004	26.904	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.059	0.024	28.612	0.011	0.011	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.068	-0.066	31.377	0.003	0.003	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.931	0.977	33.613	-0.133	-0.133	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.047	-0.025	34.597	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.028	0.013	30.536	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.009	-0.008	30.647	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.005	0.022	28.228	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.056	0.047	29.087	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	MET	0	0.040	0.013	28.657	0.002	0.002	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.818	0.883	21.400	-0.079	-0.079	0.000	0.000	0.000	0.000
94	A	94	ARG	1	0.867	0.902	26.440	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.017	-0.010	29.014	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.022	-0.005	30.621	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.019	0.011	32.787	0.003	0.003	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.046	-0.020	30.995	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	TRP	0	0.017	-0.007	31.553	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ASN	0	0.002	0.002	34.572	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	ILE	0	-0.018	0.016	34.998	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.845	0.863	36.913	-0.100	-0.100	0.000	0.000	0.000	0.000
103	A	103	HIS	0	0.079	0.026	39.561	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.866	-0.914	41.184	0.095	0.095	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.030	-0.025	40.679	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.091	-0.010	35.633	0.008	0.008	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.843	0.899	37.924	-0.119	-0.119	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.773	-0.870	34.033	0.196	0.196	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.015	0.005	31.687	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.720	0.825	28.364	-0.226	-0.226	0.000	0.000	0.000	0.000
111	A	111	CYS	0	0.012	0.013	25.809	0.018	0.018	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.012	-0.004	25.214	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	113	SER	0	0.013	0.006	24.552	0.037	0.037	0.000	0.000	0.000	0.000
114	A	114	PHE	0	0.039	0.027	22.591	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.012	0.006	26.278	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.002	-0.014	27.545	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.829	0.916	29.930	-0.109	-0.109	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.033	0.021	26.197	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.016	-0.005	23.970	0.011	0.011	0.000	0.000	0.000	0.000
120	A	120	GLN	0	-0.003	-0.010	26.803	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.776	-0.866	29.806	0.108	0.108	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.013	0.000	27.314	0.013	0.013	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.043	-0.015	29.218	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.013	0.003	29.388	0.018	0.018	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.043	0.006	30.565	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.068	0.018	31.045	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	TRP	0	-0.043	-0.028	30.098	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.010	-0.007	34.481	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.796	-0.893	36.641	0.150	0.150	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.076	-0.018	38.415	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.024	-0.002	33.279	0.015	0.015	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.016	-0.006	34.758	-0.011	-0.011	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.007	0.000	33.716	0.009	0.009	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.001	-0.005	33.094	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.805	-0.905	33.274	0.085	0.085	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.001	-0.018	29.090	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.036	-0.014	31.995	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.816	0.892	34.379	-0.074	-0.074	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.003	0.020	35.588	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.831	-0.896	36.562	0.071	0.071	0.000	0.000	0.000	0.000
141	A	141	ILE	0	-0.067	-0.046	37.392	0.006	0.006	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.029	-0.006	35.970	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	143	LYS	1	0.937	0.969	37.039	-0.115	-0.115	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.006	-0.005	38.536	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.001	-0.003	35.914	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	146	PRO	0	0.040	0.025	38.107	0.007	0.007	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.008	-0.003	34.919	0.005	0.005	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.006	-0.003	35.512	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	HIS	1	0.842	0.895	32.833	-0.200	-0.200	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.034	-0.009	33.575	0.011	0.011	0.000	0.000	0.000	0.000
151	A	151	TYR	0	-0.028	-0.049	28.702	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.016	-0.022	26.526	-0.022	-0.022	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.044	0.028	20.849	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.026	-0.007	23.499	-0.024	-0.024	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.867	0.954	15.819	-0.677	-0.677	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.884	0.948	20.443	-0.237	-0.237	0.000	0.000	0.000	0.000
157	A	157	SER	0	0.044	0.023	19.285	0.032	0.032	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.778	0.874	21.074	-0.242	-0.242	0.000	0.000	0.000	0.000
159	A	159	TYR	0	0.000	-0.022	23.955	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.002	-0.009	24.004	0.027	0.027	0.000	0.000	0.000	0.000
161	A	161	CYS	0	-0.029	-0.007	22.132	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.038	0.009	23.962	0.019	0.019	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.039	0.026	23.608	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	164	THR	0	0.017	-0.020	25.710	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.852	0.932	28.040	-0.196	-0.196	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.024	0.007	30.463	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.030	0.035	26.772	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.016	0.016	26.856	0.013	0.013	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.023	0.007	22.933	0.010	0.010	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.754	-0.821	26.357	0.210	0.210	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.010	-0.005	25.120	0.013	0.013	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.004	0.006	27.858	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.789	-0.872	28.750	0.150	0.150	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.023	0.006	27.423	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.011	0.013	30.141	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	SER	0	-0.050	-0.047	33.475	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	PHE	0	-0.005	-0.018	31.655	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.883	0.947	34.240	-0.130	-0.130	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.007	-0.011	31.598	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.045	-0.015	30.524	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.943	0.975	28.409	-0.235	-0.235	0.000	0.000	0.000	0.000
182	A	182	SER	0	0.011	-0.012	29.583	0.006	0.006	0.000	0.000	0.000	0.000
183	A	183	TRP	0	-0.034	-0.019	20.144	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	184	GLN	0	-0.025	-0.032	26.958	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.011	0.018	22.554	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	186	HIS	0	0.045	0.022	20.393	0.060	0.060	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.013	0.003	25.533	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.008	-0.003	28.466	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	189	TYR	0	-0.063	-0.030	24.436	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.012	-0.004	21.648	0.018	0.018	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.106	-0.074	19.546	-0.078	-0.078	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.773	-0.869	15.725	0.870	0.870	0.000	0.000	0.000	0.000
193	A	193	MET	0	-0.045	-0.025	17.933	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.764	-0.864	12.972	0.958	0.958	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.004	-0.013	16.123	-0.029	-0.029	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.012	0.000	12.892	-0.051	-0.051	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.026	0.003	14.351	0.073	0.073	0.000	0.000	0.000	0.000
198	A	198	ASP	-1	-0.798	-0.878	16.482	0.255	0.255	0.000	0.000	0.000	0.000
199	A	199	PHE	0	0.057	0.038	14.142	-0.024	-0.024	0.000	0.000	0.000	0.000
200	A	200	ILE	0	-0.046	-0.027	17.139	0.012	0.012	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.007	0.011	13.065	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.029	-0.038	16.409	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	203	CYS	0	-0.002	0.026	16.098	0.072	0.072	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.072	0.014	18.808	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.021	0.036	22.307	0.025	0.025	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.002	0.006	25.041	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	215	TYR	0	0.000	0.009	26.683	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	216	MET	0	-0.013	-0.016	24.769	0.009	0.009	0.000	0.000	0.000	0.000
209	A	217	LEU	0	-0.005	0.007	19.834	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	218	ASP	-1	-0.747	-0.855	21.346	0.400	0.400	0.000	0.000	0.000	0.000
211	A	219	PRO	0	-0.012	-0.006	19.147	0.063	0.063	0.000	0.000	0.000	0.000
212	A	220	TYR	0	-0.075	-0.070	16.546	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	221	VAL	0	0.044	0.033	13.379	0.001	0.001	0.000	0.000	0.000	0.000
214	A	222	ASN	0	-0.045	-0.032	16.328	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	223	VAL	0	0.054	0.013	15.093	0.067	0.067	0.000	0.000	0.000	0.000
216	A	224	PHE	0	-0.040	-0.024	18.142	-0.085	-0.085	0.000	0.000	0.000	0.000
217	A	225	ASP	-1	-0.741	-0.850	19.257	0.318	0.318	0.000	0.000	0.000	0.000
218	A	226	LEU	0	-0.026	-0.030	20.061	-0.045	-0.045	0.000	0.000	0.000	0.000
219	A	227	LYS	1	0.925	0.970	21.137	-0.182	-0.182	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.101	-0.079	21.925	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	229	MET	0	-0.079	-0.015	24.370	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	230	ALA	0	-0.006	0.002	24.133	-0.018	-0.018	0.000	0.000	0.000	0.000
223	A	231	SER	0	0.011	0.008	22.702	0.021	0.021	0.000	0.000	0.000	0.000
224	A	232	MET	0	-0.030	-0.012	17.670	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	233	LYS	1	0.945	0.972	17.695	-0.314	-0.314	0.000	0.000	0.000	0.000
226	A	234	PRO	0	0.007	0.008	17.299	0.037	0.037	0.000	0.000	0.000	0.000
227	A	235	MET	0	0.001	0.014	11.611	-0.033	-0.033	0.000	0.000	0.000	0.000
228	A	236	PRO	0	-0.021	-0.004	13.852	0.033	0.033	0.000	0.000	0.000	0.000
229	A	237	PHE	0	0.024	-0.012	10.856	0.075	0.075	0.000	0.000	0.000	0.000
230	A	238	PRO	0	0.044	0.007	14.781	-0.039	-0.039	0.000	0.000	0.000	0.000
231	A	239	PRO	0	-0.067	-0.021	14.192	-0.068	-0.068	0.000	0.000	0.000	0.000
232	A	240	LEU	0	-0.042	-0.008	17.342	-0.029	-0.029	0.000	0.000	0.000	0.000
233	A	241	ALA	0	0.007	0.008	15.390	0.068	0.068	0.000	0.000	0.000	0.000
234	A	242	ALA	0	-0.031	-0.018	15.883	-0.098	-0.098	0.000	0.000	0.000	0.000
235	A	243	HIS	0	-0.005	-0.012	14.358	-0.050	-0.050	0.000	0.000	0.000	0.000
236	A	244	VAL	0	0.001	-0.017	11.195	0.169	0.169	0.000	0.000	0.000	0.000
237	A	245	ARG	1	0.708	0.820	9.663	-1.226	-1.226	0.000	0.000	0.000	0.000
238	A	246	LEU	0	-0.031	-0.019	9.011	0.498	0.498	0.000	0.000	0.000	0.000
239	A	247	HIS	0	0.053	0.022	2.862	-0.199	0.676	0.110	-0.217	-0.769	0.000
240	A	248	PRO	0	-0.004	0.011	6.777	-0.273	-0.273	0.000	0.000	0.000	0.000
241	A	249	ARG	1	0.839	0.910	7.138	0.255	0.255	0.000	0.000	0.000	0.000
242	A	250	MET	0	-0.040	-0.012	2.906	-0.350	0.672	0.164	-0.219	-0.966	0.000
243	A	251	LEU	0	0.020	0.001	7.883	0.353	0.353	0.000	0.000	0.000	0.000
244	A	252	THR	0	-0.042	-0.030	9.269	-0.078	-0.078	0.000	0.000	0.000	0.000
245	A	253	THR	0	-0.031	-0.006	3.657	-0.342	-0.079	0.004	-0.063	-0.204	0.000
246	A	254	ALA	0	-0.005	0.001	7.136	-0.045	-0.045	0.000	0.000	0.000	0.000
247	A	255	ILE	0	0.002	0.006	3.598	-0.028	0.574	0.225	-0.144	-0.684	0.001
248	A	256	VAL	0	0.007	0.005	7.203	-0.758	-0.758	0.000	0.000	0.000	0.000
249	A	257	THR	0	0.039	0.015	9.708	0.230	0.230	0.000	0.000	0.000	0.000
250	A	258	SER	0	0.032	0.025	12.150	-0.152	-0.152	0.000	0.000	0.000	0.000
251	A	259	GLN	0	0.016	-0.012	15.423	0.010	0.010	0.000	0.000	0.000	0.000
252	A	260	HIS	0	0.020	-0.002	17.369	-0.046	-0.046	0.000	0.000	0.000	0.000
253	A	261	GLY	0	0.068	0.052	14.100	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	262	GLN	0	-0.027	0.010	11.876	0.119	0.119	0.000	0.000	0.000	0.000
255	A	263	MET	0	0.004	-0.007	7.781	0.081	0.081	0.000	0.000	0.000	0.000
256	A	264	HIS	0	-0.019	-0.021	7.120	0.085	0.085	0.000	0.000	0.000	0.000
257	A	265	VAL	0	-0.012	-0.008	2.051	-1.639	-1.720	5.784	-1.314	-4.389	0.005
258	A	266	VAL	0	0.022	-0.001	4.569	-1.059	-0.943	-0.001	-0.024	-0.092	0.000
259	A	267	ASP	-1	-0.779	-0.886	6.495	0.666	0.666	0.000	0.000	0.000	0.000
260	A	268	ILE	0	0.002	-0.023	7.903	-0.145	-0.145	0.000	0.000	0.000	0.000
261	A	269	MET	0	-0.079	-0.033	11.243	-0.115	-0.115	0.000	0.000	0.000	0.000
262	A	270	ASN	0	-0.053	-0.022	9.661	-0.027	-0.027	0.000	0.000	0.000	0.000
263	A	271	PRO	0	0.022	0.009	9.392	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	272	ASN	0	-0.050	-0.032	9.895	0.141	0.141	0.000	0.000	0.000	0.000
265	A	273	SER	0	-0.015	0.014	6.088	-0.049	-0.049	0.000	0.000	0.000	0.000
266	A	274	SER	0	-0.025	-0.014	5.393	0.066	0.066	0.000	0.000	0.000	0.000
267	A	275	THR	0	0.003	-0.011	1.477	-4.152	-18.007	28.963	-11.549	-3.558	0.016
268	A	276	VAL	0	-0.014	0.002	4.616	0.226	0.387	-0.001	-0.035	-0.124	0.000
269	A	277	ARG	1	0.877	0.940	6.282	-0.767	-0.767	0.000	0.000	0.000	0.000
270	A	278	TYR	0	-0.006	-0.010	8.590	0.062	0.062	0.000	0.000	0.000	0.000
271	A	279	ALA	0	0.043	0.028	12.036	-0.125	-0.125	0.000	0.000	0.000	0.000
272	A	280	ASN	0	-0.018	-0.009	13.455	0.002	0.002	0.000	0.000	0.000	0.000
273	A	281	ILE	0	-0.047	-0.021	16.121	-0.055	-0.055	0.000	0.000	0.000	0.000
274	A	282	SER	0	-0.055	-0.058	18.887	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	283	SER	0	0.000	0.003	21.713	-0.017	-0.017	0.000	0.000	0.000	0.000
276	A	284	TYR	0	0.019	0.009	20.723	0.033	0.033	0.000	0.000	0.000	0.000
277	A	285	VAL	0	0.014	0.000	15.772	-0.038	-0.038	0.000	0.000	0.000	0.000
278	A	286	LYS	1	0.800	0.899	18.811	-0.406	-0.406	0.000	0.000	0.000	0.000
279	A	287	LEU	0	-0.024	-0.024	17.697	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	288	PHE	0	0.023	0.003	8.697	-0.026	-0.026	0.000	0.000	0.000	0.000
281	A	289	GLU	-1	-0.841	-0.882	12.420	0.736	0.736	0.000	0.000	0.000	0.000
282	A	290	ILE	0	0.003	0.003	5.044	0.139	0.139	0.000	0.000	0.000	0.000
283	A	291	ALA	0	-0.015	-0.003	8.450	-0.114	-0.114	0.000	0.000	0.000	0.000
284	A	292	PRO	0	0.029	-0.006	8.683	0.060	0.060	0.000	0.000	0.000	0.000
285	A	293	SER	0	0.012	0.000	8.757	0.047	0.047	0.000	0.000	0.000	0.000
286	A	294	GLY	0	-0.028	-0.034	5.635	-0.123	-0.123	0.000	0.000	0.000	0.000
287	A	295	GLU	-1	-0.879	-0.933	3.669	-4.342	-4.012	0.005	-0.129	-0.206	-0.001
288	A	296	ALA	0	0.020	0.003	5.631	0.057	0.057	0.000	0.000	0.000	0.000
289	A	297	LEU	0	-0.040	-0.003	5.743	0.361	0.361	0.000	0.000	0.000	0.000
290	A	298	VAL	0	-0.018	-0.001	8.525	-0.196	-0.196	0.000	0.000	0.000	0.000
291	A	299	ILE	0	0.010	0.006	12.113	0.131	0.131	0.000	0.000	0.000	0.000
292	A	300	GLY	0	0.020	0.014	14.164	-0.114	-0.114	0.000	0.000	0.000	0.000
293	A	301	ASP	-1	-0.707	-0.845	17.910	0.423	0.423	0.000	0.000	0.000	0.000
294	A	302	ALA	0	-0.057	-0.050	20.457	-0.036	-0.036	0.000	0.000	0.000	0.000
295	A	303	ASP	-1	-0.835	-0.874	23.537	0.243	0.243	0.000	0.000	0.000	0.000
296	A	304	CYS	0	-0.106	-0.040	23.729	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	305	ASN	0	-0.033	-0.006	20.063	-0.055	-0.055	0.000	0.000	0.000	0.000
298	A	306	ILE	0	-0.019	-0.020	16.582	0.053	0.053	0.000	0.000	0.000	0.000
299	A	307	HIS	1	0.730	0.842	14.277	-0.484	-0.484	0.000	0.000	0.000	0.000
300	A	308	LEU	0	0.009	0.008	11.496	0.126	0.126	0.000	0.000	0.000	0.000
301	A	309	TRP	0	-0.029	-0.031	7.566	0.033	0.033	0.000	0.000	0.000	0.000
302	A	310	GLY	0	0.071	0.022	5.929	0.063	0.063	0.000	0.000	0.000	0.000
303	A	311	SER	0	0.040	0.041	6.002	0.325	0.325	0.000	0.000	0.000	0.000
304	A	312	PRO	0	0.021	0.004	7.548	0.135	0.135	0.000	0.000	0.000	0.000
305	A	313	THR	0	-0.011	-0.006	10.760	0.077	0.077	0.000	0.000	0.000	0.000
306	A	314	LYS	1	0.817	0.897	5.038	3.272	3.272	0.000	0.000	0.000	0.000
307	A	315	ILE	0	-0.043	0.004	8.755	0.036	0.036	0.000	0.000	0.000	0.000
308	A	316	HIS	0	0.002	-0.006	9.329	0.015	0.015	0.000	0.000	0.000	0.000
309	A	317	PHE	0	-0.012	0.000	9.658	-0.025	-0.025	0.000	0.000	0.000	0.000
310	A	318	THR	0	-0.033	-0.041	11.589	0.067	0.067	0.000	0.000	0.000	0.000
311	A	319	ASP	-1	-0.859	-0.929	12.599	-0.214	-0.214	0.000	0.000	0.000	0.000
312	A	320	MET	0	-0.064	-0.029	14.019	-0.052	-0.052	0.000	0.000	0.000	0.000
313	A	321	ALA	0	0.036	0.034	14.505	0.036	0.036	0.000	0.000	0.000	0.000
314	A	322	ILE	0	-0.034	-0.026	16.498	-0.011	-0.011	0.000	0.000	0.000	0.000
315	A	323	PRO	0	-0.016	-0.007	20.127	0.015	0.015	0.000	0.000	0.000	0.000
316	A	324	ILE	0	-0.020	-0.009	20.335	0.012	0.012	0.000	0.000	0.000	0.000
317	A	325	GLU	-1	-0.827	-0.895	24.347	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	326	LEU	0	0.018	0.019	25.378	0.013	0.013	0.000	0.000	0.000	0.000
319	A	327	PRO	0	-0.031	-0.018	29.395	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	328	GLU	-1	-0.891	-0.944	32.004	-0.042	-0.042	0.000	0.000	0.000	0.000
321	A	329	PRO	0	-0.074	-0.025	31.853	0.004	0.004	0.000	0.000	0.000	0.000
322	A	330	GLU	-1	-0.882	-0.948	33.883	-0.040	-0.040	0.000	0.000	0.000	0.000
323	A	331	GLU	-1	-0.948	-0.977	34.266	-0.062	-0.062	0.000	0.000	0.000	0.000
324	A	332	PRO	0	-0.062	-0.018	37.186	0.002	0.002	0.000	0.000	0.000	0.000
325	A	333	ALA	0	-0.034	-0.032	40.175	0.002	0.002	0.000	0.000	0.000	0.000
326	A	334	PRO	0	-0.009	0.006	42.294	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	335	VAL	0	-0.035	-0.014	44.898	0.002	0.002	0.000	0.000	0.000	0.000
328	A	336	LEU	0	-0.072	-0.046	48.037	0.003	0.003	0.000	0.000	0.000	0.000
329	A	337	ASP	-1	-0.870	-0.935	46.242	-0.026	-0.026	0.000	0.000	0.000	0.000
330	A	338	TRP	0	-0.069	-0.026	49.239	0.002	0.002	0.000	0.000	0.000	0.000
331	A	339	SER	0	-0.099	-0.104	51.532	0.002	0.002	0.000	0.000	0.000	0.000
332	A	340	ILE	0	0.252	0.225	51.914	0.000	0.000	0.000	0.000	0.000	0.000
333	A	341	GLU	-1	-1.048	-1.045	49.071	0.000	0.000	0.000	0.000	0.000	0.000
334	A	342	THR	0	-0.067	-0.059	53.301	0.000	0.000	0.000	0.000	0.000	0.000
335	A	343	PRO	0	-0.002	0.000	55.000	0.001	0.001	0.000	0.000	0.000	0.000
336	A	344	LEU	0	0.009	0.005	55.156	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	345	SER	0	-0.023	-0.008	57.112	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)