FMO DATABASE

FMODB ID: 76ZZK

Calculation Name: 1YB2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YB2

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HJW1

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2679484.700639
FMO2-HF: Nuclear repulsion	2587845.111365
FMO2-HF: Total energy	-91639.589275
FMO2-MP2: Total energy	-91901.947991

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:6:PRO)

Summations of interaction energy for fragment #1(A:6: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.
-24.996	-11.013	13.378	-10.697	-16.662	-0.078

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.005

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	8	ILE	0	-0.065	-0.026	3.683	-2.593	-0.053	-0.033	-1.342	-1.165	0.003
4	A	9	LEU	0	-0.026	0.003	5.404	0.500	0.500	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.022	0.007	7.800	-0.207	-0.207	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.031	-0.041	10.389	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.858	-0.925	13.684	0.297	0.297	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.882	-0.937	16.806	0.211	0.211	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.874	-0.915	15.894	0.209	0.209	0.000	0.000	0.000	0.000
10	A	15	TYR	0	0.002	0.004	10.943	0.093	0.093	0.000	0.000	0.000	0.000
11	A	16	GLY	0	-0.026	-0.023	10.586	-0.108	-0.108	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.899	0.952	7.933	0.104	0.104	0.000	0.000	0.000	0.000
13	A	18	PHE	0	-0.023	-0.013	2.476	-0.536	0.501	0.423	-0.376	-1.084	-0.002
14	A	19	ASP	-1	-0.881	-0.936	5.363	-2.392	-2.392	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.837	-0.944	2.285	-21.686	-16.339	4.329	-4.258	-5.417	-0.059
16	A	21	SER	0	-0.044	-0.009	4.862	0.521	0.647	-0.001	-0.006	-0.118	0.000
17	A	22	THR	0	-0.054	-0.032	8.208	0.371	0.371	0.000	0.000	0.000	0.000
18	A	23	ASN	0	0.006	0.012	6.851	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.026	-0.001	8.511	0.366	0.366	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.042	0.007	8.083	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	26	LEU	0	-0.018	-0.010	9.931	0.041	0.041	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.060	0.024	11.693	0.079	0.079	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.857	0.922	13.847	-0.201	-0.201	0.000	0.000	0.000	0.000
24	A	29	GLY	0	-0.004	-0.004	15.619	0.006	0.006	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.909	0.955	17.310	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	31	MET	0	-0.006	-0.013	12.176	0.027	0.027	0.000	0.000	0.000	0.000
27	A	32	HIS	0	-0.022	-0.007	13.201	0.014	0.014	0.000	0.000	0.000	0.000
28	A	33	HIS	0	0.060	0.026	12.037	-0.109	-0.109	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.010	0.003	8.232	0.106	0.106	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.008	-0.013	12.141	-0.045	-0.045	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.053	-0.022	12.662	-0.090	-0.090	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.037	0.007	11.691	-0.030	-0.030	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.902	0.977	9.699	0.389	0.389	0.000	0.000	0.000	0.000
34	A	39	VAL	0	0.041	0.025	5.490	0.042	0.042	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.064	-0.029	3.928	0.061	0.355	0.002	-0.057	-0.239	0.000
36	A	41	GLU	-1	-0.870	-0.941	2.799	-4.785	-3.230	0.359	-0.718	-1.195	-0.006
37	A	42	PRO	0	0.014	0.001	2.304	-0.392	0.892	0.994	-0.346	-1.933	0.002
38	A	43	GLY	0	0.013	-0.015	3.957	-0.768	-0.668	0.003	-0.023	-0.080	0.000
39	A	44	ASP	-1	-0.796	-0.856	6.033	-0.368	-0.368	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.886	-0.925	7.643	0.458	0.458	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.026	-0.024	6.339	-0.166	-0.166	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.026	-0.016	10.578	0.035	0.035	0.000	0.000	0.000	0.000
43	A	48	VAL	0	0.019	0.003	12.341	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.036	-0.031	15.139	0.020	0.020	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.019	-0.005	18.360	0.008	0.008	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.870	0.953	15.080	-0.250	-0.250	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.034	-0.044	14.104	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.027	-0.013	9.667	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.001	0.007	7.599	-0.094	-0.094	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.012	0.012	2.122	1.136	-1.009	5.053	-1.056	-1.852	0.005
51	A	56	SER	0	0.024	0.004	4.388	-0.661	-0.394	0.001	-0.077	-0.191	0.000
52	A	57	ASP	-1	-0.814	-0.901	2.497	8.492	12.205	2.231	-2.666	-3.278	-0.021
53	A	58	PHE	0	-0.036	-0.029	3.322	-1.976	-2.111	0.017	0.228	-0.110	0.000
54	A	59	SER	0	0.055	0.021	6.305	-0.076	-0.076	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.010	0.004	9.561	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	61	MET	0	-0.019	0.000	12.032	-0.070	-0.070	0.000	0.000	0.000	0.000
57	A	62	TYR	0	0.055	0.014	8.091	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	63	PHE	0	-0.014	-0.003	11.864	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.023	-0.003	13.303	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.855	0.930	13.487	-0.457	-0.457	0.000	0.000	0.000	0.000
61	A	66	VAL	0	-0.012	0.000	9.797	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.097	-0.024	13.106	-0.108	-0.108	0.000	0.000	0.000	0.000
63	A	86	CYS	0	0.049	0.023	15.688	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	87	GLY	0	-0.065	-0.038	13.803	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	88	LEU	0	0.013	0.013	14.377	0.065	0.065	0.000	0.000	0.000	0.000
66	A	89	ARG	1	0.933	0.963	10.908	-1.039	-1.039	0.000	0.000	0.000	0.000
67	A	90	PRO	0	0.012	-0.005	16.693	0.008	0.008	0.000	0.000	0.000	0.000
68	A	91	GLY	0	-0.073	-0.045	16.273	0.062	0.062	0.000	0.000	0.000	0.000
69	A	92	MET	0	-0.051	0.000	13.408	0.007	0.007	0.000	0.000	0.000	0.000
70	A	93	ASP	-1	-0.827	-0.887	15.627	0.267	0.267	0.000	0.000	0.000	0.000
71	A	94	ILE	0	-0.026	-0.013	16.933	0.045	0.045	0.000	0.000	0.000	0.000
72	A	95	LEU	0	0.006	0.007	19.173	-0.046	-0.046	0.000	0.000	0.000	0.000
73	A	96	GLU	-1	-0.814	-0.896	21.407	0.275	0.275	0.000	0.000	0.000	0.000
74	A	97	VAL	0	-0.035	-0.023	23.803	-0.025	-0.025	0.000	0.000	0.000	0.000
75	A	98	GLY	0	0.023	0.016	26.277	0.005	0.005	0.000	0.000	0.000	0.000
76	A	99	VAL	0	0.011	0.007	28.321	0.012	0.012	0.000	0.000	0.000	0.000
77	A	100	GLY	0	0.035	0.018	30.421	0.004	0.004	0.000	0.000	0.000	0.000
78	A	101	SER	0	-0.058	-0.046	32.879	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	102	GLY	0	0.096	0.048	31.083	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	103	ASN	0	-0.041	-0.023	30.594	0.006	0.006	0.000	0.000	0.000	0.000
81	A	104	MET	0	0.015	0.011	22.262	0.005	0.005	0.000	0.000	0.000	0.000
82	A	105	SER	0	0.023	-0.033	25.826	0.011	0.011	0.000	0.000	0.000	0.000
83	A	106	SER	0	0.000	0.031	26.876	0.008	0.008	0.000	0.000	0.000	0.000
84	A	107	TYR	0	-0.010	-0.012	24.558	0.001	0.001	0.000	0.000	0.000	0.000
85	A	108	ILE	0	-0.015	-0.002	21.660	0.024	0.024	0.000	0.000	0.000	0.000
86	A	109	LEU	0	0.011	0.002	23.009	0.019	0.019	0.000	0.000	0.000	0.000
87	A	110	TYR	0	-0.034	-0.008	25.438	0.000	0.000	0.000	0.000	0.000	0.000
88	A	111	ALA	0	-0.034	-0.016	20.483	0.003	0.003	0.000	0.000	0.000	0.000
89	A	112	LEU	0	-0.026	-0.015	19.294	0.021	0.021	0.000	0.000	0.000	0.000
90	A	113	ASN	0	-0.033	-0.007	21.774	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	114	GLY	0	0.010	0.007	24.563	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	115	LYS	1	0.909	0.950	19.965	-0.249	-0.249	0.000	0.000	0.000	0.000
93	A	116	GLY	0	0.058	0.047	19.311	0.041	0.041	0.000	0.000	0.000	0.000
94	A	117	THR	0	-0.071	-0.072	19.935	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	118	LEU	0	0.015	0.016	20.919	0.037	0.037	0.000	0.000	0.000	0.000
96	A	119	THR	0	-0.036	-0.013	22.949	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	120	VAL	0	0.031	0.019	24.641	0.016	0.016	0.000	0.000	0.000	0.000
98	A	121	VAL	0	-0.013	-0.003	26.190	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	122	GLU	-1	-0.814	-0.921	28.782	0.160	0.160	0.000	0.000	0.000	0.000
100	A	123	ARG	1	0.962	0.976	31.582	-0.149	-0.149	0.000	0.000	0.000	0.000
101	A	124	ASP	-1	-0.881	-0.936	34.946	0.098	0.098	0.000	0.000	0.000	0.000
102	A	125	GLU	-1	-0.939	-0.988	37.126	0.092	0.092	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.866	-0.922	38.992	0.091	0.091	0.000	0.000	0.000	0.000
104	A	127	ASN	0	-0.089	-0.064	36.250	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	128	LEU	0	0.024	0.011	32.470	0.006	0.006	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.883	0.933	35.741	-0.089	-0.089	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.930	0.964	38.344	-0.114	-0.114	0.000	0.000	0.000	0.000
108	A	131	ALA	0	-0.003	0.016	33.241	0.001	0.001	0.000	0.000	0.000	0.000
109	A	132	MET	0	-0.022	-0.017	30.679	0.007	0.007	0.000	0.000	0.000	0.000
110	A	133	ASP	-1	-0.829	-0.900	34.969	0.102	0.102	0.000	0.000	0.000	0.000
111	A	134	ASN	0	-0.018	-0.014	36.266	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	135	LEU	0	-0.036	-0.016	30.118	0.003	0.003	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.060	-0.037	34.051	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	GLU	-1	-0.978	-0.969	35.841	0.102	0.102	0.000	0.000	0.000	0.000
115	A	138	PHE	0	-0.076	-0.044	34.357	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	139	TYR	0	-0.056	-0.052	28.984	0.011	0.011	0.000	0.000	0.000	0.000
117	A	140	ASP	-1	-0.894	-0.939	30.831	0.129	0.129	0.000	0.000	0.000	0.000
118	A	141	ILE	0	0.009	-0.014	30.104	0.012	0.012	0.000	0.000	0.000	0.000
119	A	142	GLY	0	0.005	0.013	30.318	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	143	ASN	0	-0.079	-0.034	23.818	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	144	VAL	0	0.023	0.005	25.295	0.023	0.023	0.000	0.000	0.000	0.000
122	A	145	ARG	1	0.925	0.967	25.673	-0.155	-0.155	0.000	0.000	0.000	0.000
123	A	146	THR	0	0.030	0.013	27.885	0.011	0.011	0.000	0.000	0.000	0.000
124	A	147	SER	0	-0.031	-0.009	29.472	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	148	ARG	1	0.933	0.975	31.099	-0.096	-0.096	0.000	0.000	0.000	0.000
126	A	149	SER	0	-0.050	-0.036	31.313	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.846	-0.919	31.872	0.144	0.144	0.000	0.000	0.000	0.000
128	A	151	ILE	0	0.009	-0.007	24.843	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	152	ALA	0	-0.080	-0.054	28.150	0.003	0.003	0.000	0.000	0.000	0.000
130	A	153	ASP	-1	-0.898	-0.952	29.975	0.100	0.100	0.000	0.000	0.000	0.000
131	A	154	PHE	0	-0.044	-0.001	23.963	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	155	ILE	0	-0.023	-0.016	26.874	0.004	0.004	0.000	0.000	0.000	0.000
133	A	156	SER	0	-0.017	-0.024	22.355	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	157	ASP	-1	-0.896	-0.950	22.755	0.108	0.108	0.000	0.000	0.000	0.000
135	A	158	GLN	0	-0.075	-0.021	18.280	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	159	MET	0	-0.050	-0.015	14.740	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	160	TYR	0	0.034	0.013	15.508	0.008	0.008	0.000	0.000	0.000	0.000
138	A	161	ASP	-1	-0.812	-0.897	12.011	0.735	0.735	0.000	0.000	0.000	0.000
139	A	162	ALA	0	-0.021	-0.012	13.014	0.127	0.127	0.000	0.000	0.000	0.000
140	A	163	VAL	0	0.000	0.006	15.639	-0.070	-0.070	0.000	0.000	0.000	0.000
141	A	164	ILE	0	-0.019	-0.007	18.785	0.029	0.029	0.000	0.000	0.000	0.000
142	A	165	ALA	0	-0.014	-0.013	21.401	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	166	ASP	-1	-0.921	-0.951	24.265	0.208	0.208	0.000	0.000	0.000	0.000
144	A	167	ILE	0	-0.018	-0.015	27.028	-0.017	-0.017	0.000	0.000	0.000	0.000
145	A	168	PRO	0	-0.003	-0.012	29.824	0.004	0.004	0.000	0.000	0.000	0.000
146	A	169	ASP	-1	-0.828	-0.920	30.950	0.144	0.144	0.000	0.000	0.000	0.000
147	A	170	PRO	0	0.040	0.028	25.290	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	171	TRP	0	0.036	0.021	26.071	0.003	0.003	0.000	0.000	0.000	0.000
149	A	172	ASN	0	-0.083	-0.048	27.277	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	173	HIS	1	0.832	0.909	26.351	-0.165	-0.165	0.000	0.000	0.000	0.000
151	A	174	VAL	0	0.071	0.052	21.803	0.011	0.011	0.000	0.000	0.000	0.000
152	A	175	GLN	0	0.056	0.018	21.264	0.028	0.028	0.000	0.000	0.000	0.000
153	A	176	LYS	1	0.866	0.938	21.600	-0.144	-0.144	0.000	0.000	0.000	0.000
154	A	177	ILE	0	0.050	0.034	19.475	0.003	0.003	0.000	0.000	0.000	0.000
155	A	178	ALA	0	0.049	0.019	17.512	0.027	0.027	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.125	-0.071	17.061	0.019	0.019	0.000	0.000	0.000	0.000
157	A	180	MET	0	0.038	0.020	18.281	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	181	MET	0	-0.023	0.013	13.893	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	182	LYS	1	0.872	0.921	10.230	-0.606	-0.606	0.000	0.000	0.000	0.000
160	A	183	PRO	0	-0.005	-0.007	8.344	0.079	0.079	0.000	0.000	0.000	0.000
161	A	184	GLY	0	0.046	0.016	6.828	0.163	0.163	0.000	0.000	0.000	0.000
162	A	185	SER	0	-0.080	-0.027	7.781	0.176	0.176	0.000	0.000	0.000	0.000
163	A	186	VAL	0	0.016	-0.012	10.798	-0.076	-0.076	0.000	0.000	0.000	0.000
164	A	187	ALA	0	-0.022	-0.010	13.297	-0.047	-0.047	0.000	0.000	0.000	0.000
165	A	188	THR	0	-0.021	-0.022	17.062	0.015	0.015	0.000	0.000	0.000	0.000
166	A	189	PHE	0	-0.022	-0.016	19.515	-0.028	-0.028	0.000	0.000	0.000	0.000
167	A	190	TYR	0	0.023	0.011	23.025	0.000	0.000	0.000	0.000	0.000	0.000
168	A	191	LEU	0	0.010	-0.001	26.148	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	192	PRO	0	-0.009	0.001	29.088	0.002	0.002	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.025	-0.036	32.094	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.061	0.031	30.427	0.011	0.011	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.832	-0.918	31.153	0.129	0.129	0.000	0.000	0.000	0.000
173	A	196	GLN	0	-0.039	-0.024	31.164	0.008	0.008	0.000	0.000	0.000	0.000
174	A	197	SER	0	0.022	0.022	27.165	0.014	0.014	0.000	0.000	0.000	0.000
175	A	198	GLU	-1	-0.877	-0.936	26.804	0.154	0.154	0.000	0.000	0.000	0.000
176	A	199	LYS	1	0.920	0.963	27.724	-0.129	-0.129	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.009	-0.027	23.746	0.000	0.000	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.027	0.033	22.376	0.012	0.012	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.037	-0.021	23.173	0.006	0.006	0.000	0.000	0.000	0.000
180	A	203	SER	0	-0.094	-0.050	24.571	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	204	LEU	0	0.036	0.023	19.091	0.004	0.004	0.000	0.000	0.000	0.000
182	A	205	SER	0	0.004	0.015	19.171	0.009	0.009	0.000	0.000	0.000	0.000
183	A	206	ALA	0	-0.009	-0.012	19.848	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	207	SER	0	-0.041	-0.023	19.814	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	208	GLY	0	-0.014	-0.007	16.764	0.002	0.002	0.000	0.000	0.000	0.000
186	A	209	MET	0	-0.024	-0.004	14.873	0.065	0.065	0.000	0.000	0.000	0.000
187	A	210	HIS	0	-0.044	-0.032	13.161	-0.046	-0.046	0.000	0.000	0.000	0.000
188	A	211	HIS	0	0.039	0.039	15.013	0.075	0.075	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.051	-0.013	12.143	0.024	0.024	0.000	0.000	0.000	0.000
190	A	213	GLU	-1	-0.911	-0.969	16.186	0.364	0.364	0.000	0.000	0.000	0.000
191	A	214	THR	0	0.023	0.000	19.381	0.015	0.015	0.000	0.000	0.000	0.000
192	A	215	VAL	0	-0.037	-0.001	22.070	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	216	GLU	-1	-0.888	-0.948	24.694	0.159	0.159	0.000	0.000	0.000	0.000
194	A	217	LEU	0	-0.021	-0.015	25.659	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	218	MET	0	-0.002	0.012	28.785	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	219	LYS	1	0.962	0.982	31.975	-0.148	-0.148	0.000	0.000	0.000	0.000
197	A	220	ARG	1	0.992	0.978	33.733	-0.117	-0.117	0.000	0.000	0.000	0.000
198	A	221	ARG	1	0.914	0.974	37.253	-0.108	-0.108	0.000	0.000	0.000	0.000
199	A	222	ILE	0	0.005	0.001	38.732	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	223	LEU	0	-0.006	-0.013	40.944	0.001	0.001	0.000	0.000	0.000	0.000
201	A	224	VAL	0	0.005	0.020	43.521	0.000	0.000	0.000	0.000	0.000	0.000
202	A	225	ARG	1	0.980	0.984	45.584	-0.073	-0.073	0.000	0.000	0.000	0.000
203	A	226	GLU	-1	-0.856	-0.944	49.045	0.075	0.075	0.000	0.000	0.000	0.000
204	A	227	GLY	0	-0.031	-0.014	51.230	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	228	ALA	0	-0.072	-0.019	50.195	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	229	THR	0	0.030	0.004	51.435	0.001	0.001	0.000	0.000	0.000	0.000
207	A	230	ARG	1	0.798	0.912	46.561	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	231	PRO	0	0.034	0.015	44.688	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	232	ALA	0	0.065	0.023	46.017	0.002	0.002	0.000	0.000	0.000	0.000
210	A	233	SER	0	0.016	-0.001	41.028	0.000	0.000	0.000	0.000	0.000	0.000
211	A	234	ASP	-1	-0.923	-0.967	41.587	0.112	0.112	0.000	0.000	0.000	0.000
212	A	235	ASP	-1	-0.858	-0.924	42.068	0.092	0.092	0.000	0.000	0.000	0.000
213	A	236	LEU	0	-0.046	-0.021	40.509	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	237	THR	0	-0.100	-0.048	37.041	0.007	0.007	0.000	0.000	0.000	0.000
215	A	238	HIS	0	-0.033	-0.017	34.923	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	239	THR	0	0.023	0.006	32.153	0.005	0.005	0.000	0.000	0.000	0.000
217	A	240	ALA	0	-0.017	0.005	28.322	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	241	PHE	0	0.016	0.012	27.591	0.001	0.001	0.000	0.000	0.000	0.000
219	A	242	ILE	0	-0.003	0.001	21.579	0.000	0.000	0.000	0.000	0.000	0.000
220	A	243	THR	0	0.012	0.002	20.616	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	244	PHE	0	-0.007	-0.006	16.081	0.021	0.021	0.000	0.000	0.000	0.000
222	A	245	ALA	0	0.020	0.000	15.899	-0.022	-0.022	0.000	0.000	0.000	0.000
223	A	246	ILE	0	-0.003	0.005	7.881	0.019	0.019	0.000	0.000	0.000	0.000
224	A	247	LYS	1	0.852	0.940	11.891	-0.464	-0.464	0.000	0.000	0.000	0.000
225	A	248	LYS	1	0.913	0.964	10.228	-0.185	-0.185	0.000	0.000	0.000	0.000
226	A	249	SER	0	-0.007	-0.050	8.701	-0.040	-0.040	0.000	0.000	0.000	0.000
227	A	250	GLY	0	-0.034	-0.013	10.807	-0.079	-0.079	0.000	0.000	0.000	0.000
228	A	251	MET	0	-0.080	-0.013	10.105	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	252	VAL	0	0.014	0.001	11.274	0.074	0.074	0.000	0.000	0.000	0.000
230	A	253	TYR	0	-0.033	-0.011	8.779	-0.102	-0.102	0.000	0.000	0.000	0.000
231	A	254	ARG	1	0.944	0.971	12.898	0.047	0.047	0.000	0.000	0.000	0.000
232	A	255	ILE	0	0.005	0.012	12.818	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)