FMO DATABASE

FMODB ID: 6Y6LZ

Calculation Name: 4YON-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YON

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TCU6

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:

Apendix: None

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	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5033479.549657
FMO2-HF: Nuclear repulsion	4891690.237112
FMO2-HF: Total energy	-141789.312545
FMO2-MP2: Total energy	-142199.425014

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:34:PRO)

Summations of interaction energy for fragment #1(A:34: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.
-1.042	2.538	0.685	-1.586	-2.678	-0.003

Interaction energy analysis for fragmet #1(A:34:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / 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	36	PRO	0	0.056	0.005	3.443	-1.834	-0.133	0.018	-0.840	-0.879	0.001
4	A	37	CYS	0	0.002	0.017	5.798	0.190	0.190	0.000	0.000	0.000	0.000
5	A	38	ALA	0	0.013	0.001	2.695	-0.229	0.200	0.392	-0.187	-0.633	0.000
6	A	39	ALA	0	0.013	0.005	2.716	-0.921	0.335	0.259	-0.526	-0.989	-0.004
7	A	40	ALA	0	0.026	0.016	3.693	0.231	0.425	0.016	-0.033	-0.177	0.000
8	A	41	ARG	1	0.993	0.999	6.675	0.251	0.251	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.839	-0.905	5.772	-0.334	-0.334	0.000	0.000	0.000	0.000
10	A	43	SER	0	0.015	-0.003	7.439	0.076	0.076	0.000	0.000	0.000	0.000
11	A	44	GLU	-1	-0.832	-0.886	9.325	-0.233	-0.233	0.000	0.000	0.000	0.000
12	A	45	ARG	1	0.844	0.908	9.588	0.363	0.363	0.000	0.000	0.000	0.000
13	A	46	GLN	0	0.009	-0.003	9.375	0.117	0.117	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.018	0.007	12.454	0.049	0.049	0.000	0.000	0.000	0.000
15	A	48	ARG	1	0.832	0.900	14.737	0.304	0.304	0.000	0.000	0.000	0.000
16	A	49	LEU	0	0.012	-0.003	14.137	0.031	0.031	0.000	0.000	0.000	0.000
17	A	50	ARG	1	0.765	0.851	16.229	0.305	0.305	0.000	0.000	0.000	0.000
18	A	51	LEU	0	0.011	0.015	18.031	0.018	0.018	0.000	0.000	0.000	0.000
19	A	52	CYS	0	-0.058	-0.014	20.434	0.022	0.022	0.000	0.000	0.000	0.000
20	A	53	VAL	0	0.031	0.010	19.532	0.013	0.013	0.000	0.000	0.000	0.000
21	A	54	LEU	0	-0.028	-0.011	20.996	0.012	0.012	0.000	0.000	0.000	0.000
22	A	55	ASN	0	-0.013	-0.017	23.994	0.020	0.020	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.930	-0.952	25.168	-0.103	-0.103	0.000	0.000	0.000	0.000
24	A	57	ILE	0	-0.040	-0.011	23.977	0.010	0.010	0.000	0.000	0.000	0.000
25	A	58	LEU	0	0.023	0.019	27.810	0.008	0.008	0.000	0.000	0.000	0.000
26	A	59	GLY	0	-0.003	-0.004	30.025	0.007	0.007	0.000	0.000	0.000	0.000
27	A	60	THR	0	0.029	-0.013	29.965	0.007	0.007	0.000	0.000	0.000	0.000
28	A	61	GLU	-1	-0.725	-0.822	32.369	-0.076	-0.076	0.000	0.000	0.000	0.000
29	A	62	ARG	1	0.807	0.869	33.660	0.100	0.100	0.000	0.000	0.000	0.000
30	A	63	ASP	-1	-0.869	-0.930	34.721	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	64	TYR	0	-0.002	0.006	36.273	0.006	0.006	0.000	0.000	0.000	0.000
32	A	65	VAL	0	0.052	0.014	37.913	0.005	0.005	0.000	0.000	0.000	0.000
33	A	66	GLY	0	-0.012	-0.008	39.976	0.003	0.003	0.000	0.000	0.000	0.000
34	A	67	THR	0	-0.024	-0.025	40.468	0.004	0.004	0.000	0.000	0.000	0.000
35	A	68	LEU	0	0.018	0.007	40.647	0.003	0.003	0.000	0.000	0.000	0.000
36	A	69	ARG	1	0.939	0.975	42.652	0.060	0.060	0.000	0.000	0.000	0.000
37	A	70	PHE	0	-0.035	0.014	45.712	0.003	0.003	0.000	0.000	0.000	0.000
38	A	71	LEU	0	-0.007	-0.003	45.149	0.002	0.002	0.000	0.000	0.000	0.000
39	A	72	GLN	0	-0.039	-0.035	48.159	0.001	0.001	0.000	0.000	0.000	0.000
40	A	73	SER	0	-0.069	-0.057	49.677	0.002	0.002	0.000	0.000	0.000	0.000
41	A	74	ALA	0	0.006	0.006	51.427	0.002	0.002	0.000	0.000	0.000	0.000
42	A	75	PHE	0	-0.018	-0.015	50.451	0.002	0.002	0.000	0.000	0.000	0.000
43	A	76	LEU	0	0.032	0.024	50.981	0.001	0.001	0.000	0.000	0.000	0.000
44	A	77	HIS	0	0.049	0.025	52.042	0.002	0.002	0.000	0.000	0.000	0.000
45	A	78	ARG	1	0.886	0.948	55.947	0.028	0.028	0.000	0.000	0.000	0.000
46	A	79	ILE	0	-0.013	-0.019	56.698	0.001	0.001	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.793	0.856	53.527	0.036	0.036	0.000	0.000	0.000	0.000
48	A	81	GLN	0	-0.031	-0.013	59.422	0.000	0.000	0.000	0.000	0.000	0.000
49	A	82	ASN	0	-0.040	-0.017	61.861	0.001	0.001	0.000	0.000	0.000	0.000
50	A	83	VAL	0	0.092	0.054	62.300	0.000	0.000	0.000	0.000	0.000	0.000
51	A	84	ALA	0	0.019	0.021	64.277	0.001	0.001	0.000	0.000	0.000	0.000
52	A	85	ASP	-1	-0.809	-0.903	64.396	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	86	SER	0	-0.027	-0.024	61.865	0.000	0.000	0.000	0.000	0.000	0.000
54	A	87	VAL	0	-0.012	-0.011	63.820	0.000	0.000	0.000	0.000	0.000	0.000
55	A	88	GLU	-1	-0.911	-0.932	66.102	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	89	LYS	1	0.797	0.883	65.247	0.021	0.021	0.000	0.000	0.000	0.000
57	A	90	GLY	0	0.014	0.013	65.581	0.000	0.000	0.000	0.000	0.000	0.000
58	A	91	LEU	0	-0.050	-0.019	58.254	0.000	0.000	0.000	0.000	0.000	0.000
59	A	92	THR	0	0.008	-0.022	62.556	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	93	GLU	-1	-0.815	-0.919	60.892	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.847	-0.912	58.830	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	95	ASN	0	-0.018	0.007	58.491	0.000	0.000	0.000	0.000	0.000	0.000
63	A	96	VAL	0	0.028	0.014	56.090	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	97	LYS	1	0.852	0.905	54.970	0.024	0.024	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.029	-0.013	53.811	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	99	LEU	0	-0.034	-0.011	52.335	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	100	PHE	0	-0.004	-0.016	50.162	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	101	SER	0	-0.003	-0.016	48.333	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	102	ASN	0	-0.026	-0.015	45.634	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	103	ILE	0	-0.009	-0.010	44.522	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	104	GLU	-1	-0.775	-0.856	45.811	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	105	ASP	-1	-0.850	-0.921	46.400	-0.044	-0.044	0.000	0.000	0.000	0.000
73	A	106	ILE	0	-0.040	-0.009	40.749	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	107	LEU	0	-0.030	-0.010	41.719	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	108	GLU	-1	-0.823	-0.900	42.746	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	109	VAL	0	-0.004	0.001	38.885	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	110	HIS	0	-0.032	-0.050	35.769	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	111	LYS	1	0.763	0.867	38.325	0.049	0.049	0.000	0.000	0.000	0.000
79	A	112	ASP	-1	-0.844	-0.919	39.191	-0.077	-0.077	0.000	0.000	0.000	0.000
80	A	113	PHE	0	-0.048	-0.028	30.865	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	114	LEU	0	0.010	-0.002	34.296	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	115	ALA	0	0.004	0.003	34.817	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	116	ALA	0	0.002	0.001	33.314	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	117	LEU	0	-0.013	-0.008	29.077	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.782	-0.870	30.512	-0.103	-0.103	0.000	0.000	0.000	0.000
86	A	119	TYR	0	-0.042	-0.011	32.128	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	120	CYS	0	-0.087	-0.050	27.869	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	121	LEU	0	-0.037	-0.023	25.531	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	122	HIS	0	0.039	0.060	28.606	0.005	0.005	0.000	0.000	0.000	0.000
90	A	123	PRO	0	-0.085	-0.052	29.410	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.858	-0.930	27.849	-0.132	-0.132	0.000	0.000	0.000	0.000
92	A	125	PRO	0	0.012	0.000	25.763	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	126	GLN	0	-0.016	-0.004	22.959	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	127	SER	0	-0.016	-0.009	17.659	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	128	GLN	0	0.021	-0.015	18.860	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	129	HIS	0	0.054	0.053	19.859	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	130	GLU	-1	-0.918	-0.970	21.658	-0.222	-0.222	0.000	0.000	0.000	0.000
98	A	131	LEU	0	0.017	-0.010	23.263	0.016	0.016	0.000	0.000	0.000	0.000
99	A	132	GLY	0	-0.028	-0.027	23.541	0.013	0.013	0.000	0.000	0.000	0.000
100	A	133	ASN	0	-0.011	-0.029	24.615	0.019	0.019	0.000	0.000	0.000	0.000
101	A	134	VAL	0	0.013	0.021	27.282	0.010	0.010	0.000	0.000	0.000	0.000
102	A	135	PHE	0	0.022	-0.013	26.494	0.009	0.009	0.000	0.000	0.000	0.000
103	A	136	LEU	0	-0.059	-0.026	26.139	0.009	0.009	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.880	0.973	30.305	0.089	0.089	0.000	0.000	0.000	0.000
105	A	138	PHE	0	0.011	-0.009	32.973	0.006	0.006	0.000	0.000	0.000	0.000
106	A	139	LYS	1	0.861	0.956	31.295	0.080	0.080	0.000	0.000	0.000	0.000
107	A	140	ASP	-1	-0.784	-0.874	34.147	-0.066	-0.066	0.000	0.000	0.000	0.000
108	A	141	LYS	1	0.844	0.906	37.473	0.074	0.074	0.000	0.000	0.000	0.000
109	A	142	PHE	0	0.010	0.000	32.779	0.002	0.002	0.000	0.000	0.000	0.000
110	A	143	CYS	0	-0.002	-0.002	38.206	0.003	0.003	0.000	0.000	0.000	0.000
111	A	144	VAL	0	0.046	0.031	40.785	0.003	0.003	0.000	0.000	0.000	0.000
112	A	145	TYR	0	0.004	-0.006	37.055	0.001	0.001	0.000	0.000	0.000	0.000
113	A	146	GLU	-1	-0.811	-0.871	40.413	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	147	GLU	-1	-0.800	-0.855	42.754	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	148	TYR	0	-0.028	-0.021	43.556	0.002	0.002	0.000	0.000	0.000	0.000
116	A	149	CYS	0	-0.065	-0.057	41.167	0.001	0.001	0.000	0.000	0.000	0.000
117	A	150	SER	0	-0.021	-0.015	43.758	0.002	0.002	0.000	0.000	0.000	0.000
118	A	151	ASN	0	0.008	-0.008	46.552	0.004	0.004	0.000	0.000	0.000	0.000
119	A	152	HIS	0	-0.020	-0.023	45.219	0.001	0.001	0.000	0.000	0.000	0.000
120	A	153	GLU	-1	-0.824	-0.888	47.400	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	154	LYS	1	0.933	0.954	48.797	0.027	0.027	0.000	0.000	0.000	0.000
122	A	155	ALA	0	0.004	0.019	49.811	0.001	0.001	0.000	0.000	0.000	0.000
123	A	156	LEU	0	-0.004	0.004	47.223	0.001	0.001	0.000	0.000	0.000	0.000
124	A	157	ARG	1	0.841	0.898	50.945	0.022	0.022	0.000	0.000	0.000	0.000
125	A	158	LEU	0	-0.001	0.010	53.795	0.001	0.001	0.000	0.000	0.000	0.000
126	A	159	LEU	0	0.006	0.001	51.145	0.001	0.001	0.000	0.000	0.000	0.000
127	A	160	VAL	0	-0.008	0.003	53.460	0.001	0.001	0.000	0.000	0.000	0.000
128	A	161	GLU	-1	-0.810	-0.887	56.006	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	162	LEU	0	0.010	-0.001	56.898	0.001	0.001	0.000	0.000	0.000	0.000
130	A	163	ASN	0	-0.033	-0.028	55.209	0.000	0.000	0.000	0.000	0.000	0.000
131	A	164	LYS	1	0.790	0.894	58.968	0.017	0.017	0.000	0.000	0.000	0.000
132	A	165	ILE	0	0.016	0.014	62.119	0.001	0.001	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.022	-0.020	63.227	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	167	THR	0	0.002	-0.012	64.082	0.000	0.000	0.000	0.000	0.000	0.000
135	A	168	VAL	0	0.052	0.037	59.780	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	169	ARG	1	0.896	0.948	58.879	0.018	0.018	0.000	0.000	0.000	0.000
137	A	170	ALA	0	-0.020	-0.010	59.324	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	171	PHE	0	0.009	0.004	58.760	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	172	LEU	0	0.052	0.022	55.325	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	173	LEU	0	-0.010	-0.007	55.189	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	174	SER	0	-0.019	0.008	56.497	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	175	CYS	0	-0.031	-0.019	55.097	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	176	MET	0	-0.041	-0.001	49.535	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	177	LEU	0	-0.018	-0.001	52.442	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	178	LEU	0	-0.013	-0.011	54.156	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	179	GLY	0	0.009	0.011	51.440	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	180	GLY	0	-0.036	-0.019	49.721	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	181	ARG	1	0.775	0.900	46.793	0.038	0.038	0.000	0.000	0.000	0.000
149	A	182	LYS	1	0.894	0.931	46.612	0.039	0.039	0.000	0.000	0.000	0.000
150	A	183	THR	0	0.005	-0.015	50.948	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	184	THR	0	0.020	0.011	48.673	0.001	0.001	0.000	0.000	0.000	0.000
152	A	185	ASP	-1	-0.820	-0.882	46.623	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	186	ILE	0	0.017	0.013	42.664	0.002	0.002	0.000	0.000	0.000	0.000
154	A	187	PRO	0	0.067	0.019	46.171	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	188	LEU	0	0.054	0.008	47.433	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	189	GLU	-1	-0.750	-0.880	46.433	-0.033	-0.033	0.000	0.000	0.000	0.000
157	A	190	GLY	0	-0.034	-0.008	43.830	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	191	TYR	0	-0.031	-0.028	42.714	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	192	LEU	0	0.035	0.039	43.797	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	193	LEU	0	0.041	0.037	41.232	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	194	SER	0	-0.046	-0.042	39.617	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	195	PRO	0	0.023	0.013	38.505	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	196	ILE	0	0.038	0.018	38.025	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	197	GLN	0	-0.049	-0.026	36.224	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	198	ARG	1	0.808	0.903	31.087	0.081	0.081	0.000	0.000	0.000	0.000
166	A	199	ILE	0	0.025	0.020	33.085	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	200	CYS	0	-0.012	-0.016	32.130	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	201	LYS	1	0.895	0.943	29.612	0.060	0.060	0.000	0.000	0.000	0.000
169	A	202	TYR	0	0.004	-0.009	27.923	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	203	PRO	0	0.002	-0.006	26.300	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	204	LEU	0	-0.039	-0.015	24.501	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	205	LEU	0	0.042	0.018	23.162	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	206	LEU	0	0.014	0.007	22.451	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	207	LYS	1	0.920	0.976	19.833	0.079	0.079	0.000	0.000	0.000	0.000
175	A	208	GLU	-1	-0.749	-0.855	17.759	-0.193	-0.193	0.000	0.000	0.000	0.000
176	A	209	LEU	0	0.063	0.032	17.537	-0.028	-0.028	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.010	0.019	17.453	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	211	LYS	1	0.782	0.888	13.778	0.127	0.127	0.000	0.000	0.000	0.000
179	A	212	ARG	1	0.783	0.887	13.028	0.210	0.210	0.000	0.000	0.000	0.000
180	A	213	THR	0	0.012	0.004	14.656	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	214	PRO	0	0.033	0.019	9.415	0.004	0.004	0.000	0.000	0.000	0.000
182	A	215	GLY	0	0.069	0.036	11.134	0.038	0.038	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.860	0.913	10.020	0.625	0.625	0.000	0.000	0.000	0.000
184	A	217	HIS	0	-0.036	-0.005	12.673	0.012	0.012	0.000	0.000	0.000	0.000
185	A	218	PRO	0	0.054	0.024	15.208	0.007	0.007	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.665	-0.818	18.751	-0.192	-0.192	0.000	0.000	0.000	0.000
187	A	220	HIS	0	-0.072	-0.031	14.620	0.032	0.032	0.000	0.000	0.000	0.000
188	A	221	PRO	0	0.031	0.000	17.595	0.019	0.019	0.000	0.000	0.000	0.000
189	A	222	ALA	0	0.048	0.048	20.175	0.022	0.022	0.000	0.000	0.000	0.000
190	A	223	VAL	0	0.015	0.001	19.580	0.019	0.019	0.000	0.000	0.000	0.000
191	A	224	GLN	0	-0.037	-0.012	17.202	0.020	0.020	0.000	0.000	0.000	0.000
192	A	225	SER	0	-0.023	-0.024	20.743	0.022	0.022	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.008	0.006	24.302	0.015	0.015	0.000	0.000	0.000	0.000
194	A	227	LEU	0	-0.022	-0.001	20.929	0.014	0.014	0.000	0.000	0.000	0.000
195	A	228	GLN	0	0.016	-0.009	22.374	0.023	0.023	0.000	0.000	0.000	0.000
196	A	229	ALA	0	-0.023	0.002	26.488	0.011	0.011	0.000	0.000	0.000	0.000
197	A	230	MET	0	0.073	0.038	28.202	0.008	0.008	0.000	0.000	0.000	0.000
198	A	231	LYS	1	0.916	0.962	25.329	0.084	0.084	0.000	0.000	0.000	0.000
199	A	232	THR	0	-0.030	-0.017	29.548	0.006	0.006	0.000	0.000	0.000	0.000
200	A	233	VAL	0	0.039	0.029	32.354	0.005	0.005	0.000	0.000	0.000	0.000
201	A	234	CYS	0	-0.034	-0.017	32.026	0.004	0.004	0.000	0.000	0.000	0.000
202	A	235	SER	0	-0.011	-0.007	33.523	0.005	0.005	0.000	0.000	0.000	0.000
203	A	236	ASN	0	-0.070	-0.047	35.315	0.003	0.003	0.000	0.000	0.000	0.000
204	A	237	ILE	0	0.030	0.016	36.669	0.003	0.003	0.000	0.000	0.000	0.000
205	A	238	ASN	0	-0.086	-0.036	37.521	0.003	0.003	0.000	0.000	0.000	0.000
206	A	239	GLU	-1	-0.750	-0.844	38.493	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	240	THR	0	-0.021	-0.014	41.193	0.003	0.003	0.000	0.000	0.000	0.000
208	A	241	LYS	1	0.833	0.912	42.954	0.030	0.030	0.000	0.000	0.000	0.000
209	A	242	ARG	1	0.818	0.873	39.618	0.027	0.027	0.000	0.000	0.000	0.000
210	A	243	GLN	0	-0.071	-0.047	43.880	0.003	0.003	0.000	0.000	0.000	0.000
211	A	244	MET	0	0.007	0.000	47.397	0.002	0.002	0.000	0.000	0.000	0.000
212	A	245	GLU	-1	-0.845	-0.910	46.062	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	246	LYS	1	0.832	0.893	49.019	0.017	0.017	0.000	0.000	0.000	0.000
214	A	247	LEU	0	0.017	0.023	51.504	0.001	0.001	0.000	0.000	0.000	0.000
215	A	248	GLU	-1	-0.831	-0.915	52.705	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	249	ALA	0	-0.041	-0.013	53.792	0.001	0.001	0.000	0.000	0.000	0.000
217	A	250	LEU	0	-0.044	-0.008	55.615	0.001	0.001	0.000	0.000	0.000	0.000
218	A	251	GLU	-1	-0.832	-0.903	57.234	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	252	GLN	0	-0.077	-0.058	55.321	0.001	0.001	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.022	0.008	59.875	0.001	0.001	0.000	0.000	0.000	0.000
221	A	254	GLN	0	0.043	0.008	61.908	0.000	0.000	0.000	0.000	0.000	0.000
222	A	255	SER	0	-0.034	-0.015	62.557	0.000	0.000	0.000	0.000	0.000	0.000
223	A	256	HIS	1	0.811	0.905	62.553	0.014	0.014	0.000	0.000	0.000	0.000
224	A	257	ILE	0	-0.033	-0.021	66.121	0.001	0.001	0.000	0.000	0.000	0.000
225	A	258	GLU	-1	-0.762	-0.864	68.951	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	259	GLY	0	0.006	-0.017	72.045	0.000	0.000	0.000	0.000	0.000	0.000
227	A	260	TRP	0	-0.037	-0.021	65.628	0.001	0.001	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.895	-0.930	71.148	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	262	GLY	0	-0.003	-0.002	70.030	0.000	0.000	0.000	0.000	0.000	0.000
230	A	263	SER	0	-0.013	-0.015	64.719	0.000	0.000	0.000	0.000	0.000	0.000
231	A	264	ASN	0	0.088	0.039	61.828	0.001	0.001	0.000	0.000	0.000	0.000
232	A	265	LEU	0	0.006	0.002	60.565	0.000	0.000	0.000	0.000	0.000	0.000
233	A	266	THR	0	-0.055	-0.053	56.316	0.001	0.001	0.000	0.000	0.000	0.000
234	A	267	ASP	-1	-0.905	-0.925	57.834	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	268	ILE	0	-0.025	-0.013	60.106	0.000	0.000	0.000	0.000	0.000	0.000
236	A	269	CYS	0	-0.101	-0.025	58.720	0.001	0.001	0.000	0.000	0.000	0.000
237	A	270	THR	0	-0.016	-0.047	53.287	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	271	GLN	0	-0.017	-0.017	52.390	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	272	LEU	0	-0.027	-0.005	55.950	0.001	0.001	0.000	0.000	0.000	0.000
240	A	273	LEU	0	-0.025	-0.009	56.632	0.000	0.000	0.000	0.000	0.000	0.000
241	A	274	LEU	0	-0.014	-0.005	58.905	0.001	0.001	0.000	0.000	0.000	0.000
242	A	275	GLN	0	0.010	0.006	60.662	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	276	GLY	0	0.020	0.009	64.268	0.000	0.000	0.000	0.000	0.000	0.000
244	A	277	THR	0	-0.064	-0.031	67.301	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	278	LEU	0	0.022	0.037	70.622	0.000	0.000	0.000	0.000	0.000	0.000
246	A	279	LEU	0	0.029	0.015	73.720	0.000	0.000	0.000	0.000	0.000	0.000
247	A	280	LYS	1	0.914	0.969	76.633	0.005	0.005	0.000	0.000	0.000	0.000
248	A	281	ILE	0	-0.005	-0.007	78.510	0.000	0.000	0.000	0.000	0.000	0.000
249	A	282	SER	0	-0.022	-0.034	81.189	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	ALA	0	-0.011	0.022	83.437	0.000	0.000	0.000	0.000	0.000	0.000
251	A	284	GLY	0	0.044	0.024	86.631	0.000	0.000	0.000	0.000	0.000	0.000
252	A	285	ASN	0	-0.014	-0.011	86.255	0.000	0.000	0.000	0.000	0.000	0.000
253	A	286	ILE	0	0.050	0.038	81.592	0.000	0.000	0.000	0.000	0.000	0.000
254	A	287	GLN	0	-0.061	-0.026	80.003	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	288	GLU	-1	-0.823	-0.888	75.388	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	289	ARG	1	0.770	0.872	74.476	0.006	0.006	0.000	0.000	0.000	0.000
257	A	290	ALA	0	0.015	0.019	69.340	0.000	0.000	0.000	0.000	0.000	0.000
258	A	291	PHE	0	0.015	-0.008	69.064	0.000	0.000	0.000	0.000	0.000	0.000
259	A	292	PHE	0	-0.005	-0.013	64.133	0.000	0.000	0.000	0.000	0.000	0.000
260	A	293	LEU	0	0.013	0.011	62.774	0.000	0.000	0.000	0.000	0.000	0.000
261	A	294	PHE	0	0.028	0.003	59.809	0.000	0.000	0.000	0.000	0.000	0.000
262	A	295	ASP	-1	-0.678	-0.811	56.173	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	296	ASN	0	0.040	0.018	58.785	0.000	0.000	0.000	0.000	0.000	0.000
264	A	297	LEU	0	-0.037	-0.019	62.405	0.000	0.000	0.000	0.000	0.000	0.000
265	A	298	LEU	0	0.010	0.013	64.550	0.000	0.000	0.000	0.000	0.000	0.000
266	A	299	VAL	0	-0.004	-0.016	66.439	0.000	0.000	0.000	0.000	0.000	0.000
267	A	300	TYR	0	0.004	0.003	68.862	0.000	0.000	0.000	0.000	0.000	0.000
268	A	301	CYS	0	-0.012	-0.001	69.675	0.000	0.000	0.000	0.000	0.000	0.000
269	A	302	LYS	1	0.933	0.972	72.883	0.008	0.008	0.000	0.000	0.000	0.000
270	A	303	ARG	1	0.936	0.963	68.528	0.008	0.008	0.000	0.000	0.000	0.000
271	A	304	LYS	1	0.782	0.876	72.980	0.011	0.011	0.000	0.000	0.000	0.000
272	A	305	SER	0	0.032	0.020	74.091	0.000	0.000	0.000	0.000	0.000	0.000
273	A	323	SER	0	-0.020	-0.017	66.088	0.000	0.000	0.000	0.000	0.000	0.000
274	A	324	LEU	0	0.050	0.036	67.186	0.000	0.000	0.000	0.000	0.000	0.000
275	A	325	TYR	0	0.004	-0.010	66.413	0.001	0.001	0.000	0.000	0.000	0.000
276	A	326	ILE	0	-0.012	0.003	71.431	0.000	0.000	0.000	0.000	0.000	0.000
277	A	327	PHE	0	0.068	0.027	70.025	0.001	0.001	0.000	0.000	0.000	0.000
278	A	328	ARG	1	0.816	0.902	73.308	0.008	0.008	0.000	0.000	0.000	0.000
279	A	329	GLY	0	0.039	0.031	73.545	0.000	0.000	0.000	0.000	0.000	0.000
280	A	330	ARG	1	0.818	0.900	66.037	0.011	0.011	0.000	0.000	0.000	0.000
281	A	331	ILE	0	-0.047	-0.032	69.723	0.000	0.000	0.000	0.000	0.000	0.000
282	A	332	ASN	0	0.044	0.044	66.138	0.000	0.000	0.000	0.000	0.000	0.000
283	A	333	THR	0	-0.041	-0.053	63.728	0.000	0.000	0.000	0.000	0.000	0.000
284	A	334	GLU	-1	-0.836	-0.901	64.801	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	335	VAL	0	-0.071	-0.029	67.084	0.000	0.000	0.000	0.000	0.000	0.000
286	A	336	MET	0	-0.035	-0.006	68.047	0.000	0.000	0.000	0.000	0.000	0.000
287	A	337	GLU	-1	-0.871	-0.919	70.474	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	338	VAL	0	-0.028	-0.036	69.981	0.000	0.000	0.000	0.000	0.000	0.000
289	A	339	GLU	-1	-0.859	-0.925	73.337	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	340	ASN	0	0.025	-0.006	74.561	0.000	0.000	0.000	0.000	0.000	0.000
291	A	341	VAL	0	-0.026	-0.004	76.021	0.000	0.000	0.000	0.000	0.000	0.000
292	A	342	GLU	-1	-0.927	-0.960	78.708	0.001	0.001	0.000	0.000	0.000	0.000
293	A	343	ASP	-1	-0.804	-0.889	78.260	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	344	GLY	0	0.026	0.012	81.312	0.000	0.000	0.000	0.000	0.000	0.000
295	A	345	THR	0	-0.055	-0.033	83.481	0.000	0.000	0.000	0.000	0.000	0.000
296	A	346	ALA	0	0.010	-0.005	85.429	0.000	0.000	0.000	0.000	0.000	0.000
297	A	347	ASP	-1	-0.803	-0.912	84.760	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	348	TYR	0	0.027	0.009	87.122	0.000	0.000	0.000	0.000	0.000	0.000
299	A	349	HIS	0	0.000	0.001	82.785	0.000	0.000	0.000	0.000	0.000	0.000
300	A	350	SER	0	0.001	-0.018	84.073	0.000	0.000	0.000	0.000	0.000	0.000
301	A	351	ASN	0	-0.018	-0.023	84.925	0.000	0.000	0.000	0.000	0.000	0.000
302	A	352	GLY	0	0.011	0.016	88.305	0.000	0.000	0.000	0.000	0.000	0.000
303	A	353	TYR	0	-0.045	-0.021	86.010	0.000	0.000	0.000	0.000	0.000	0.000
304	A	354	THR	0	-0.002	0.010	85.139	0.000	0.000	0.000	0.000	0.000	0.000
305	A	355	VAL	0	0.002	0.001	80.140	0.000	0.000	0.000	0.000	0.000	0.000
306	A	356	THR	0	0.011	-0.004	80.102	0.000	0.000	0.000	0.000	0.000	0.000
307	A	357	ASN	0	-0.019	-0.033	74.764	0.000	0.000	0.000	0.000	0.000	0.000
308	A	358	GLY	0	0.039	0.009	75.255	0.000	0.000	0.000	0.000	0.000	0.000
309	A	359	TRP	0	-0.020	-0.012	71.207	0.000	0.000	0.000	0.000	0.000	0.000
310	A	360	LYS	1	0.908	0.964	76.279	0.002	0.002	0.000	0.000	0.000	0.000
311	A	361	ILE	0	-0.014	-0.015	71.575	0.000	0.000	0.000	0.000	0.000	0.000
312	A	362	HIS	0	0.002	-0.010	74.719	0.000	0.000	0.000	0.000	0.000	0.000
313	A	363	ASN	0	-0.006	-0.011	74.262	0.000	0.000	0.000	0.000	0.000	0.000
314	A	364	THR	0	0.080	0.029	73.660	0.000	0.000	0.000	0.000	0.000	0.000
315	A	365	ALA	0	0.028	0.015	73.972	0.000	0.000	0.000	0.000	0.000	0.000
316	A	366	LYS	1	0.874	0.934	75.939	0.007	0.007	0.000	0.000	0.000	0.000
317	A	367	ASN	0	0.004	0.013	79.019	0.000	0.000	0.000	0.000	0.000	0.000
318	A	368	LYS	1	0.915	0.967	79.281	0.006	0.006	0.000	0.000	0.000	0.000
319	A	369	TRP	0	0.031	0.032	78.613	0.000	0.000	0.000	0.000	0.000	0.000
320	A	370	PHE	0	-0.079	-0.051	73.873	0.000	0.000	0.000	0.000	0.000	0.000
321	A	371	VAL	0	0.029	0.027	78.425	0.000	0.000	0.000	0.000	0.000	0.000
322	A	372	CYS	0	-0.050	-0.019	74.320	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	373	MET	0	0.018	0.019	76.337	0.000	0.000	0.000	0.000	0.000	0.000
324	A	374	ALA	0	-0.020	0.001	72.091	0.000	0.000	0.000	0.000	0.000	0.000
325	A	375	LYS	1	0.823	0.890	72.291	0.005	0.005	0.000	0.000	0.000	0.000
326	A	376	THR	0	0.031	0.016	69.992	0.000	0.000	0.000	0.000	0.000	0.000
327	A	377	ALA	0	0.089	0.037	72.234	0.000	0.000	0.000	0.000	0.000	0.000
328	A	378	GLU	-1	-0.922	-0.946	65.333	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	379	GLU	-1	-0.867	-0.926	67.591	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	380	LYS	1	0.838	0.912	68.880	0.000	0.000	0.000	0.000	0.000	0.000
331	A	381	GLN	0	-0.041	-0.017	64.503	0.000	0.000	0.000	0.000	0.000	0.000
332	A	382	LYS	1	0.862	0.922	63.422	0.004	0.004	0.000	0.000	0.000	0.000
333	A	383	TRP	0	0.003	-0.011	64.667	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	384	LEU	0	0.021	0.016	66.614	0.000	0.000	0.000	0.000	0.000	0.000
335	A	385	ASP	-1	-0.770	-0.872	62.296	0.000	0.000	0.000	0.000	0.000	0.000
336	A	386	ALA	0	-0.051	-0.022	61.883	0.000	0.000	0.000	0.000	0.000	0.000
337	A	387	ILE	0	-0.013	-0.014	62.710	0.000	0.000	0.000	0.000	0.000	0.000
338	A	388	ILE	0	-0.022	-0.002	63.206	0.000	0.000	0.000	0.000	0.000	0.000
339	A	389	ARG	1	0.861	0.913	57.181	0.002	0.002	0.000	0.000	0.000	0.000
340	A	390	GLU	-1	-0.714	-0.821	59.492	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	391	ARG	1	0.935	0.970	60.546	0.003	0.003	0.000	0.000	0.000	0.000
342	A	392	GLU	-1	-0.917	-0.952	59.224	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	393	GLN	0	-0.053	-0.020	54.532	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	394	ARG	1	0.771	0.871	56.799	0.005	0.005	0.000	0.000	0.000	0.000
345	A	395	GLU	-1	-0.767	-0.900	59.020	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	396	SER	0	-0.043	-0.029	55.003	0.000	0.000	0.000	0.000	0.000	0.000
347	A	397	LEU	0	-0.064	-0.037	52.388	0.000	0.000	0.000	0.000	0.000	0.000
348	A	398	LYS	1	0.759	0.881	55.477	0.005	0.005	0.000	0.000	0.000	0.000
349	A	399	LEU	0	-0.051	-0.012	52.733	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:34:PRO)