FMO DATABASE

FMODB ID: YZ3Z2

Calculation Name: 4EVF-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: 4EVF

Chain ID: A

ChEMBL ID:
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UniProt ID: P17063

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	294
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4433333.680288
FMO2-HF: Nuclear repulsion	4312313.610715
FMO2-HF: Total energy	-121020.069573
FMO2-MP2: Total energy	-121364.643056

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-5.194	0.33	2.34	-2.714	-5.15	-0.007

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.007

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	4	VAL	0	0.045	0.005	3.258	-1.918	-0.040	0.054	-0.946	-0.987	0.000
4	A	5	THR	0	0.031	0.000	5.604	0.210	0.210	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.813	-0.878	2.508	-0.501	0.748	0.499	-0.679	-1.069	-0.002
6	A	7	ILE	0	0.032	0.026	2.301	-0.859	0.185	1.457	-0.602	-1.898	-0.001
7	A	8	ALA	0	0.009	0.012	4.516	0.344	0.420	-0.001	-0.018	-0.057	0.000
8	A	9	ASN	0	0.049	0.025	7.124	0.209	0.209	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.959	-0.977	4.290	-2.257	-2.059	-0.001	-0.026	-0.171	0.000
10	A	11	LEU	0	0.010	0.000	8.111	0.149	0.149	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.803	0.910	10.550	0.413	0.413	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.002	-0.013	9.464	0.146	0.146	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.018	0.017	12.237	0.057	0.057	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.015	0.003	14.117	0.054	0.054	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.860	-0.917	15.986	-0.231	-0.231	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.015	-0.004	16.722	0.035	0.035	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.785	0.890	18.472	0.255	0.255	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.831	-0.901	15.516	-0.333	-0.333	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.764	-0.875	15.845	-0.308	-0.308	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.008	0.001	15.929	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.048	0.019	8.775	0.019	0.019	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.021	-0.017	11.562	-0.121	-0.121	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.010	-0.001	12.800	-0.072	-0.072	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.055	-0.027	9.009	-0.036	-0.036	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.037	0.025	7.049	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.031	-0.017	8.824	-0.150	-0.150	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.054	-0.036	11.338	0.036	0.036	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.845	-0.935	7.046	-0.789	-0.789	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.037	-0.014	2.963	-1.577	-0.498	0.332	-0.443	-0.968	-0.004
30	A	31	SER	0	-0.002	-0.026	8.818	0.110	0.110	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.050	0.028	11.637	-0.111	-0.111	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.734	-0.840	13.607	-0.548	-0.548	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.079	-0.066	8.178	-0.077	-0.077	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.823	0.907	9.548	0.509	0.509	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.795	-0.881	11.155	-0.474	-0.474	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.843	0.931	9.240	1.103	1.103	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.002	0.002	6.239	0.017	0.017	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.036	0.022	9.507	0.083	0.083	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.936	0.961	13.029	0.486	0.486	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.001	0.003	9.227	0.075	0.075	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.028	-0.038	11.162	0.076	0.076	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.004	0.003	12.215	0.073	0.073	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.064	-0.031	13.925	0.055	0.055	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.061	-0.030	11.642	0.048	0.048	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.043	-0.038	10.951	0.018	0.018	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.020	0.005	16.446	0.025	0.025	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.816	0.891	18.199	0.290	0.290	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.818	-0.921	17.584	-0.430	-0.430	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.012	0.021	12.310	0.013	0.013	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.008	-0.004	16.277	0.016	0.016	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.808	-0.893	18.912	-0.208	-0.208	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.764	-0.852	17.794	-0.276	-0.276	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.029	-0.009	15.116	0.018	0.018	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.886	0.924	19.019	0.237	0.237	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.783	0.884	22.270	0.250	0.250	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.056	-0.003	19.909	0.019	0.019	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.026	-0.012	19.029	0.018	0.018	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.864	0.919	23.035	0.207	0.207	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.033	0.035	26.111	0.015	0.015	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.037	0.019	26.809	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.016	-0.036	26.669	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.791	-0.898	22.683	-0.221	-0.221	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.779	-0.885	21.693	-0.255	-0.255	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.041	-0.030	21.723	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	66	LEU	0	-0.021	0.009	19.732	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.004	-0.010	16.255	-0.037	-0.037	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.045	-0.011	17.396	-0.033	-0.033	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.768	-0.848	19.118	-0.300	-0.300	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.045	-0.018	15.226	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.017	-0.013	10.631	-0.102	-0.102	0.000	0.000	0.000	0.000
71	A	72	SER	0	0.003	-0.004	15.810	0.023	0.023	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.772	-0.867	18.552	-0.324	-0.324	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.801	0.852	17.529	0.421	0.421	0.000	0.000	0.000	0.000
74	A	75	HIS	1	0.789	0.880	20.799	0.316	0.316	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.802	-0.906	24.287	-0.213	-0.213	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.033	0.001	21.690	0.017	0.017	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.830	0.894	24.205	0.236	0.236	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.004	-0.003	26.801	0.016	0.016	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.056	-0.042	28.071	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	HIS	0	-0.013	-0.015	25.136	0.026	0.026	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.019	-0.003	30.090	0.011	0.011	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.845	0.895	32.726	0.127	0.127	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.878	-0.930	31.286	-0.157	-0.157	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.066	-0.020	34.175	0.008	0.008	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.003	0.004	35.934	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.089	-0.040	37.413	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.028	0.000	39.348	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.875	0.942	42.301	0.087	0.087	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.036	0.013	40.251	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.773	-0.862	35.076	-0.130	-0.130	0.000	0.000	0.000	0.000
91	A	92	HIS	0	0.010	-0.016	36.548	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.035	-0.001	34.599	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.012	0.009	32.171	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.032	0.027	32.332	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	PHE	0	0.013	-0.005	33.580	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.738	-0.881	28.762	-0.168	-0.168	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.046	-0.052	28.232	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.002	0.015	29.798	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.015	0.010	31.864	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.002	-0.007	25.005	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	CYS	0	-0.045	-0.027	26.531	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.025	-0.013	24.095	0.006	0.006	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.093	0.040	26.974	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.830	-0.904	24.580	-0.178	-0.178	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.771	-0.868	21.732	-0.306	-0.306	0.000	0.000	0.000	0.000
106	A	107	TRP	0	0.041	0.021	25.014	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	HIS	0	0.001	0.008	28.134	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.904	-0.965	24.505	-0.193	-0.193	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.030	-0.044	26.756	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.014	0.012	28.439	0.006	0.006	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.014	0.014	29.138	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.015	-0.006	27.094	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.003	-0.034	29.147	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.051	-0.024	32.270	0.010	0.010	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.808	0.886	25.614	0.217	0.217	0.000	0.000	0.000	0.000
116	A	117	MET	0	-0.029	0.016	28.659	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.025	0.004	31.703	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.839	0.920	34.458	0.137	0.137	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.859	0.923	37.341	0.108	0.108	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.082	0.047	37.293	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.004	0.010	32.472	0.003	0.003	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.058	0.011	36.643	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.942	-0.966	38.916	-0.079	-0.079	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.790	-0.878	38.960	-0.103	-0.103	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.063	0.024	36.467	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.032	-0.012	40.064	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.710	0.858	42.583	0.095	0.095	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.805	-0.875	42.547	-0.087	-0.087	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.027	-0.005	40.715	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.025	0.005	44.023	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.810	0.830	45.401	0.072	0.072	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.912	0.937	48.503	0.059	0.059	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.844	-0.885	47.245	-0.069	-0.069	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.703	-0.849	46.719	-0.063	-0.063	0.000	0.000	0.000	0.000
135	A	136	TRP	0	-0.053	-0.072	40.883	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.057	0.001	42.136	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.001	0.001	43.232	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.023	-0.007	39.814	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.032	-0.016	37.475	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.728	-0.830	38.745	-0.081	-0.081	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.876	0.944	39.999	0.066	0.066	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.015	-0.008	32.450	0.003	0.003	0.000	0.000	0.000	0.000
143	A	144	MET	0	-0.052	-0.028	35.175	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.006	0.015	35.532	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.084	-0.047	31.952	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.933	-0.954	35.493	-0.078	-0.078	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.764	0.877	34.608	0.101	0.101	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.041	-0.025	37.751	0.002	0.002	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.086	-0.063	40.098	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.792	0.870	41.335	0.060	0.060	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.013	-0.007	44.344	0.001	0.001	0.000	0.000	0.000	0.000
152	A	153	GLY	0	0.003	0.009	46.442	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.053	-0.034	45.520	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	PRO	0	-0.004	-0.020	42.053	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.770	-0.883	44.305	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.815	-0.873	47.477	-0.036	-0.036	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.737	-0.842	44.810	-0.050	-0.050	0.000	0.000	0.000	0.000
158	A	159	ALA	0	-0.019	-0.013	45.470	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.009	0.011	47.013	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.798	0.868	48.701	0.040	0.040	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.028	-0.012	43.985	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.926	-0.969	48.474	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.015	0.005	50.540	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.045	-0.011	49.973	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.003	-0.022	44.968	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.936	-0.957	51.174	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.052	-0.039	54.754	0.001	0.001	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.924	0.957	53.092	0.046	0.046	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.008	0.017	52.949	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.036	-0.001	49.499	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.002	0.014	48.653	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	TYR	0	-0.020	-0.031	47.771	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.005	0.016	46.025	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.010	-0.016	44.373	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.852	-0.919	43.613	-0.064	-0.064	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.024	0.027	41.763	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	PHE	0	0.022	-0.008	39.340	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.015	0.014	38.775	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.027	-0.022	38.973	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	VAL	0	0.010	0.014	38.508	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.030	0.020	35.448	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.039	0.005	31.949	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.079	-0.044	33.287	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.741	-0.841	34.445	-0.056	-0.056	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.012	-0.030	36.260	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.845	0.913	29.457	0.104	0.104	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.021	0.016	36.513	0.002	0.002	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.026	0.026	39.321	0.003	0.003	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.003	-0.010	38.857	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.914	-0.937	38.037	-0.052	-0.052	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.026	0.015	40.903	0.003	0.003	0.000	0.000	0.000	0.000
192	A	193	PHE	0	0.019	0.008	44.128	0.002	0.002	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.769	0.856	41.264	0.049	0.049	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.088	-0.036	44.845	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	GLN	0	-0.048	-0.020	46.536	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.033	0.028	48.304	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.028	-0.016	49.957	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.869	0.918	48.206	0.046	0.046	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.012	-0.016	42.757	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.065	0.030	41.483	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.864	-0.921	39.830	-0.068	-0.068	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.025	0.017	42.570	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.014	0.033	46.160	0.002	0.002	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.007	-0.010	41.410	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.019	-0.022	45.467	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.068	-0.023	46.897	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.058	-0.010	48.146	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.072	-0.051	45.476	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	THR	0	0.000	-0.013	46.820	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.978	0.977	45.089	0.061	0.061	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.085	0.039	41.328	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.794	-0.869	42.063	-0.074	-0.074	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.027	-0.007	40.874	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.002	-0.004	38.598	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.024	0.008	38.160	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.049	0.015	38.235	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.008	0.008	38.410	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	CYS	0	-0.046	-0.033	34.188	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.038	0.018	34.152	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	221	HIS	0	0.048	0.052	35.366	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	PHE	0	-0.033	-0.021	32.172	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.019	0.007	30.603	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.062	-0.015	30.952	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.001	0.006	32.899	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.041	-0.025	28.672	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	MET	0	0.049	0.051	25.292	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.032	0.014	23.786	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.944	0.969	25.422	0.101	0.101	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.015	0.032	29.099	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.024	0.008	24.752	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.009	-0.011	26.853	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.038	0.022	28.108	0.005	0.005	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.002	0.000	28.986	0.005	0.005	0.000	0.000	0.000	0.000
234	A	235	ILE	0	0.031	0.001	24.302	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.015	0.004	28.570	0.009	0.009	0.000	0.000	0.000	0.000
236	A	237	CYS	0	-0.081	-0.042	31.725	0.008	0.008	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.046	0.025	29.726	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.061	-0.031	29.908	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.020	-0.022	32.322	0.007	0.007	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.907	-0.936	34.561	-0.113	-0.113	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.858	0.915	35.743	0.088	0.088	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.106	0.071	31.554	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.885	-0.948	31.980	-0.152	-0.152	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.815	-0.914	28.355	-0.190	-0.190	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.845	0.929	27.756	0.123	0.123	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.840	0.915	28.331	0.125	0.125	0.000	0.000	0.000	0.000
247	A	248	MET	0	0.003	0.016	24.316	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.828	0.896	23.842	0.215	0.215	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.803	0.889	23.520	0.142	0.142	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.017	0.002	24.073	-0.018	-0.018	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.051	-0.037	19.123	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.042	0.003	19.487	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	254	MET	0	-0.075	-0.021	19.348	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.028	-0.013	20.397	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.054	0.051	16.059	0.006	0.006	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.799	-0.891	14.232	-0.507	-0.507	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.808	0.896	16.106	0.427	0.427	0.000	0.000	0.000	0.000
258	A	259	CYS	0	-0.036	-0.005	19.284	0.048	0.048	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.052	0.024	14.558	0.031	0.031	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.007	0.003	19.228	0.015	0.015	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.009	-0.003	21.980	0.023	0.023	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.906	0.953	17.585	0.274	0.274	0.000	0.000	0.000	0.000
263	A	264	HIS	0	-0.033	-0.022	21.606	0.016	0.016	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.004	0.000	25.949	0.011	0.011	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.024	-0.053	27.557	0.005	0.005	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.890	0.949	25.750	0.126	0.126	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.043	-0.004	30.923	0.008	0.008	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.030	-0.010	31.452	0.002	0.002	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.046	0.022	32.427	0.005	0.005	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.861	-0.917	26.717	-0.137	-0.137	0.000	0.000	0.000	0.000
271	A	272	MET	0	0.019	0.020	24.071	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.013	-0.003	24.446	-0.009	-0.009	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.015	-0.042	25.169	0.001	0.001	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.794	-0.853	28.660	-0.107	-0.107	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.018	-0.006	24.056	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.893	-0.941	25.144	-0.161	-0.161	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.812	0.904	28.135	0.110	0.110	0.000	0.000	0.000	0.000
278	A	279	CYS	0	-0.094	-0.033	30.560	0.008	0.008	0.000	0.000	0.000	0.000
279	A	280	PHE	0	0.035	0.011	27.573	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.785	-0.890	28.641	-0.147	-0.147	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.929	0.963	26.845	0.116	0.116	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.677	0.803	23.996	0.208	0.208	0.000	0.000	0.000	0.000
283	A	284	MET	0	0.033	0.022	23.165	-0.030	-0.030	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.035	0.019	23.184	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	286	PRO	0	0.026	0.008	20.378	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	287	ILE	0	0.019	0.028	18.569	-0.037	-0.037	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.036	0.009	18.598	-0.037	-0.037	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.812	0.890	20.047	0.162	0.162	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.066	-0.021	14.310	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	291	LEU	0	0.001	0.004	14.886	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	292	TRP	0	0.010	-0.018	16.325	-0.026	-0.026	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.765	0.903	10.284	0.758	0.758	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.015	-0.005	17.083	0.034	0.034	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.943	0.975	14.061	0.419	0.419	0.000	0.000	0.000	0.000

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Manual

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)