FMO DATABASE

FMODB ID: 6YRRZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2689215.792248
FMO2-HF: Nuclear repulsion	2597574.820092
FMO2-HF: Total energy	-91640.972156
FMO2-MP2: Total energy	-91903.377472

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.
-30.489	-18.393	11.244	-9.394	-13.946	-0.069

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 : -0.009 / q_NPA : -0.008

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	-0.063	-0.028	3.644	-3.493	-0.593	-0.027	-1.594	-1.279	0.003
4	A	9	LEU	0	-0.032	-0.003	5.137	0.037	0.115	-0.001	-0.004	-0.073	0.000
5	A	10	VAL	0	0.016	0.004	7.946	-0.117	-0.117	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.023	-0.034	10.429	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.808	-0.884	13.917	0.244	0.244	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.805	-0.889	17.311	0.212	0.212	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.818	-0.909	16.230	0.253	0.253	0.000	0.000	0.000	0.000
10	A	15	TYR	0	-0.036	-0.008	11.284	0.080	0.080	0.000	0.000	0.000	0.000
11	A	16	GLY	0	-0.031	-0.029	10.872	-0.099	-0.099	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.838	0.927	7.899	-0.185	-0.185	0.000	0.000	0.000	0.000
13	A	18	PHE	0	-0.019	-0.015	2.959	-0.731	0.251	0.153	-0.297	-0.838	0.000
14	A	19	ASP	-1	-0.797	-0.887	5.580	-1.353	-1.353	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.846	-0.934	1.980	-18.652	-16.807	6.892	-4.261	-4.477	-0.050
16	A	21	SER	0	-0.071	-0.045	4.553	0.328	0.449	-0.001	-0.017	-0.103	0.000
17	A	22	THR	0	-0.095	-0.057	8.015	0.321	0.321	0.000	0.000	0.000	0.000
18	A	23	ASN	0	-0.018	0.003	6.379	-0.055	-0.055	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.013	0.014	7.806	0.298	0.298	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.033	0.006	8.055	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	26	LEU	0	-0.025	-0.016	10.122	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.060	0.037	12.290	0.087	0.087	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.846	0.908	14.150	-0.271	-0.271	0.000	0.000	0.000	0.000
24	A	29	GLY	0	-0.010	-0.015	15.776	0.020	0.020	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.890	0.942	17.155	-0.074	-0.074	0.000	0.000	0.000	0.000
26	A	31	MET	0	-0.003	0.001	12.483	0.027	0.027	0.000	0.000	0.000	0.000
27	A	32	HIS	0	-0.022	-0.010	13.379	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	33	HIS	0	0.069	0.019	11.800	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.003	0.016	7.920	0.075	0.075	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.027	0.010	11.911	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.036	-0.022	13.164	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	37	SER	0	-0.004	-0.007	11.509	0.007	0.007	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.860	0.924	10.260	0.441	0.441	0.000	0.000	0.000	0.000
34	A	39	VAL	0	0.049	0.029	5.083	0.044	0.044	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.066	-0.037	4.443	0.329	0.488	-0.001	-0.021	-0.137	0.000
36	A	41	GLU	-1	-0.873	-0.933	3.135	-4.245	-2.852	0.188	-0.526	-1.055	-0.004
37	A	42	PRO	0	0.018	0.005	2.439	-0.787	0.476	1.127	-0.510	-1.879	0.001
38	A	43	GLY	0	0.032	0.001	3.967	-0.301	-0.212	0.003	-0.027	-0.065	0.000
39	A	44	ASP	-1	-0.783	-0.848	5.971	-0.544	-0.544	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.807	-0.882	7.659	0.284	0.284	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.006	-0.009	6.344	-0.109	-0.109	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.016	-0.018	10.503	0.040	0.040	0.000	0.000	0.000	0.000
43	A	48	VAL	0	0.021	0.013	13.115	-0.041	-0.041	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.049	-0.042	15.009	0.020	0.020	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.018	0.000	18.130	0.006	0.006	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.814	0.916	15.778	-0.211	-0.211	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.043	-0.044	13.877	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.005	-0.002	10.252	0.004	0.004	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.040	-0.013	8.302	-0.094	-0.094	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.028	0.016	2.438	-0.177	-0.227	1.736	-0.431	-1.254	0.001
51	A	56	SER	0	-0.003	-0.016	4.109	-0.777	-0.504	0.000	-0.052	-0.221	0.000
52	A	57	ASP	-1	-0.789	-0.888	2.587	1.822	4.768	1.175	-1.647	-2.475	-0.020
53	A	58	PHE	0	-0.034	-0.028	4.102	-1.907	-1.810	0.000	-0.007	-0.090	0.000
54	A	59	SER	0	0.053	0.022	7.076	-0.299	-0.299	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.004	0.000	10.341	-0.067	-0.067	0.000	0.000	0.000	0.000
56	A	61	MET	0	-0.019	0.003	12.946	-0.059	-0.059	0.000	0.000	0.000	0.000
57	A	62	TYR	0	0.099	0.036	8.493	-0.143	-0.143	0.000	0.000	0.000	0.000
58	A	63	PHE	0	-0.012	-0.003	12.262	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.018	0.000	13.585	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.773	0.886	13.537	-0.447	-0.447	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.001	0.008	9.905	-0.047	-0.047	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.091	-0.021	13.258	-0.118	-0.118	0.000	0.000	0.000	0.000
63	A	86	CYS	0	0.041	0.019	16.312	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	87	GLY	0	-0.065	-0.042	13.925	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	88	LEU	0	0.018	0.010	14.058	0.057	0.057	0.000	0.000	0.000	0.000
66	A	89	ARG	1	0.926	0.960	10.953	-0.936	-0.936	0.000	0.000	0.000	0.000
67	A	90	PRO	0	0.023	0.011	16.515	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	91	GLY	0	-0.064	-0.038	15.781	0.055	0.055	0.000	0.000	0.000	0.000
69	A	92	MET	0	-0.063	-0.007	12.780	0.004	0.004	0.000	0.000	0.000	0.000
70	A	93	ASP	-1	-0.782	-0.852	15.006	0.125	0.125	0.000	0.000	0.000	0.000
71	A	94	ILE	0	-0.055	-0.038	16.132	0.030	0.030	0.000	0.000	0.000	0.000
72	A	95	LEU	0	0.001	0.011	18.401	-0.032	-0.032	0.000	0.000	0.000	0.000
73	A	96	GLU	-1	-0.793	-0.889	20.726	0.202	0.202	0.000	0.000	0.000	0.000
74	A	97	VAL	0	-0.023	-0.016	23.314	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	98	GLY	0	0.031	0.024	25.980	0.005	0.005	0.000	0.000	0.000	0.000
76	A	99	VAL	0	-0.005	-0.013	28.047	0.010	0.010	0.000	0.000	0.000	0.000
77	A	100	GLY	0	0.023	0.007	30.251	0.004	0.004	0.000	0.000	0.000	0.000
78	A	101	SER	0	-0.032	-0.024	32.787	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	102	GLY	0	0.085	0.046	30.924	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	103	ASN	0	-0.045	-0.023	30.457	0.007	0.007	0.000	0.000	0.000	0.000
81	A	104	MET	0	0.003	0.006	22.998	0.008	0.008	0.000	0.000	0.000	0.000
82	A	105	SER	0	0.041	-0.029	25.980	0.011	0.011	0.000	0.000	0.000	0.000
83	A	106	SER	0	0.007	0.033	26.387	0.006	0.006	0.000	0.000	0.000	0.000
84	A	107	TYR	0	-0.030	-0.015	24.811	0.006	0.006	0.000	0.000	0.000	0.000
85	A	108	ILE	0	-0.021	-0.001	20.874	0.024	0.024	0.000	0.000	0.000	0.000
86	A	109	LEU	0	0.026	0.011	22.459	0.016	0.016	0.000	0.000	0.000	0.000
87	A	110	TYR	0	-0.029	-0.013	24.606	0.005	0.005	0.000	0.000	0.000	0.000
88	A	111	ALA	0	-0.051	-0.027	20.148	0.008	0.008	0.000	0.000	0.000	0.000
89	A	112	LEU	0	-0.022	-0.012	18.508	0.026	0.026	0.000	0.000	0.000	0.000
90	A	113	ASN	0	-0.047	-0.019	20.941	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	114	GLY	0	0.031	0.020	23.727	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	115	LYS	1	0.891	0.944	19.740	-0.205	-0.205	0.000	0.000	0.000	0.000
93	A	116	GLY	0	0.066	0.051	18.428	0.033	0.033	0.000	0.000	0.000	0.000
94	A	117	THR	0	-0.064	-0.060	19.120	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	118	LEU	0	0.028	0.020	20.178	0.028	0.028	0.000	0.000	0.000	0.000
96	A	119	THR	0	-0.027	-0.005	22.213	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	120	VAL	0	0.020	0.009	23.815	0.011	0.011	0.000	0.000	0.000	0.000
98	A	121	VAL	0	-0.021	-0.015	25.589	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	122	GLU	-1	-0.821	-0.913	28.187	0.111	0.111	0.000	0.000	0.000	0.000
100	A	123	ARG	1	0.804	0.872	31.506	-0.094	-0.094	0.000	0.000	0.000	0.000
101	A	124	ASP	-1	-0.838	-0.921	34.313	0.065	0.065	0.000	0.000	0.000	0.000
102	A	125	GLU	-1	-0.848	-0.912	36.257	0.057	0.057	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.807	-0.891	38.330	0.066	0.066	0.000	0.000	0.000	0.000
104	A	127	ASN	0	-0.050	-0.032	36.394	0.002	0.002	0.000	0.000	0.000	0.000
105	A	128	LEU	0	0.036	0.030	31.756	0.005	0.005	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.835	0.898	34.988	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.810	0.874	37.396	-0.072	-0.072	0.000	0.000	0.000	0.000
108	A	131	ALA	0	-0.003	0.013	32.528	0.003	0.003	0.000	0.000	0.000	0.000
109	A	132	MET	0	-0.013	-0.018	29.999	0.006	0.006	0.000	0.000	0.000	0.000
110	A	133	ASP	-1	-0.834	-0.887	34.270	0.072	0.072	0.000	0.000	0.000	0.000
111	A	134	ASN	0	-0.025	-0.015	35.509	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	135	LEU	0	-0.042	-0.015	29.671	0.005	0.005	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.054	-0.040	33.497	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	GLU	-1	-0.970	-0.971	35.625	0.080	0.080	0.000	0.000	0.000	0.000
115	A	138	PHE	0	-0.085	-0.047	34.062	0.000	0.000	0.000	0.000	0.000	0.000
116	A	139	TYR	0	-0.062	-0.043	28.538	0.011	0.011	0.000	0.000	0.000	0.000
117	A	140	ASP	-1	-0.876	-0.929	30.360	0.092	0.092	0.000	0.000	0.000	0.000
118	A	141	ILE	0	0.006	-0.012	29.402	0.010	0.010	0.000	0.000	0.000	0.000
119	A	142	GLY	0	0.010	0.012	29.588	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	143	ASN	0	-0.096	-0.058	22.759	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	144	VAL	0	0.017	0.010	24.607	0.013	0.013	0.000	0.000	0.000	0.000
122	A	145	ARG	1	0.915	0.957	24.740	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	146	THR	0	0.031	0.014	27.340	0.009	0.009	0.000	0.000	0.000	0.000
124	A	147	SER	0	-0.059	-0.024	29.024	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	148	ARG	1	0.808	0.883	30.568	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	149	SER	0	-0.014	-0.004	30.892	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.746	-0.859	31.521	0.089	0.089	0.000	0.000	0.000	0.000
128	A	151	ILE	0	0.012	0.003	24.354	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	152	ALA	0	-0.038	-0.030	27.545	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	153	ASP	-1	-0.847	-0.907	29.763	0.048	0.048	0.000	0.000	0.000	0.000
131	A	154	PHE	0	-0.034	-0.024	23.404	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	155	ILE	0	-0.016	-0.005	26.698	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	156	SER	0	-0.006	-0.013	22.188	0.000	0.000	0.000	0.000	0.000	0.000
134	A	157	ASP	-1	-0.900	-0.942	22.604	0.013	0.013	0.000	0.000	0.000	0.000
135	A	158	GLN	0	-0.088	-0.026	18.569	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	159	MET	0	-0.023	0.001	14.640	0.004	0.004	0.000	0.000	0.000	0.000
137	A	160	TYR	0	-0.001	-0.027	15.495	0.004	0.004	0.000	0.000	0.000	0.000
138	A	161	ASP	-1	-0.815	-0.897	11.214	0.409	0.409	0.000	0.000	0.000	0.000
139	A	162	ALA	0	-0.021	-0.018	12.283	0.103	0.103	0.000	0.000	0.000	0.000
140	A	163	VAL	0	-0.011	-0.001	15.056	-0.055	-0.055	0.000	0.000	0.000	0.000
141	A	164	ILE	0	-0.003	0.001	18.411	0.027	0.027	0.000	0.000	0.000	0.000
142	A	165	ALA	0	-0.009	-0.008	21.454	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	166	ASP	-1	-0.909	-0.948	24.465	0.157	0.157	0.000	0.000	0.000	0.000
144	A	167	ILE	0	0.007	0.001	27.374	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	168	PRO	0	-0.011	-0.020	30.277	0.003	0.003	0.000	0.000	0.000	0.000
146	A	169	ASP	-1	-0.727	-0.835	31.401	0.087	0.087	0.000	0.000	0.000	0.000
147	A	170	PRO	0	0.050	0.032	25.744	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	171	TRP	0	0.070	0.031	26.434	0.000	0.000	0.000	0.000	0.000	0.000
149	A	172	ASN	0	-0.101	-0.057	27.572	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	173	HIS	1	0.785	0.871	26.445	-0.097	-0.097	0.000	0.000	0.000	0.000
151	A	174	VAL	0	0.034	0.037	22.025	0.001	0.001	0.000	0.000	0.000	0.000
152	A	175	GLN	0	0.010	-0.013	21.344	0.015	0.015	0.000	0.000	0.000	0.000
153	A	176	LYS	1	0.795	0.901	21.486	-0.062	-0.062	0.000	0.000	0.000	0.000
154	A	177	ILE	0	0.043	0.025	19.452	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	178	ALA	0	0.060	0.024	17.337	0.012	0.012	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.120	-0.066	16.793	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	180	MET	0	0.044	0.024	17.981	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	181	MET	0	-0.012	0.018	13.965	0.000	0.000	0.000	0.000	0.000	0.000
159	A	182	LYS	1	0.880	0.930	10.236	-0.303	-0.303	0.000	0.000	0.000	0.000
160	A	183	PRO	0	-0.003	0.002	7.799	0.085	0.085	0.000	0.000	0.000	0.000
161	A	184	GLY	0	0.046	0.028	6.954	0.038	0.038	0.000	0.000	0.000	0.000
162	A	185	SER	0	-0.065	-0.035	7.930	0.176	0.176	0.000	0.000	0.000	0.000
163	A	186	VAL	0	-0.009	-0.020	10.664	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	187	ALA	0	-0.018	-0.006	13.452	-0.041	-0.041	0.000	0.000	0.000	0.000
165	A	188	THR	0	-0.006	-0.019	17.211	0.028	0.028	0.000	0.000	0.000	0.000
166	A	189	PHE	0	-0.008	-0.009	19.990	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	190	TYR	0	0.023	0.010	23.410	0.009	0.009	0.000	0.000	0.000	0.000
168	A	191	LEU	0	0.006	-0.007	26.463	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	192	PRO	0	-0.008	-0.001	29.475	0.003	0.003	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.041	-0.037	32.256	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.072	0.045	30.266	0.007	0.007	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.879	-0.933	31.100	0.098	0.098	0.000	0.000	0.000	0.000
173	A	196	GLN	0	-0.008	-0.016	31.509	0.004	0.004	0.000	0.000	0.000	0.000
174	A	197	SER	0	-0.003	0.029	26.328	0.006	0.006	0.000	0.000	0.000	0.000
175	A	198	GLU	-1	-0.871	-0.945	26.990	0.113	0.113	0.000	0.000	0.000	0.000
176	A	199	LYS	1	0.908	0.955	27.952	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.019	-0.026	24.110	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.038	0.025	22.773	0.002	0.002	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.042	-0.027	23.766	0.000	0.000	0.000	0.000	0.000	0.000
180	A	203	SER	0	-0.076	-0.042	25.226	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	204	LEU	0	0.014	0.011	19.614	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	205	SER	0	0.021	0.021	19.637	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	206	ALA	0	0.003	0.002	20.261	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	207	SER	0	-0.042	-0.023	19.934	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	208	GLY	0	0.002	0.006	16.970	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	209	MET	0	-0.039	-0.014	15.028	0.031	0.031	0.000	0.000	0.000	0.000
187	A	210	HIS	0	-0.046	-0.029	13.700	-0.020	-0.020	0.000	0.000	0.000	0.000
188	A	211	HIS	0	0.001	0.008	15.315	0.057	0.057	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.034	-0.009	12.050	0.011	0.011	0.000	0.000	0.000	0.000
190	A	213	GLU	-1	-0.823	-0.907	16.029	0.375	0.375	0.000	0.000	0.000	0.000
191	A	214	THR	0	0.002	-0.012	19.478	0.005	0.005	0.000	0.000	0.000	0.000
192	A	215	VAL	0	-0.035	-0.006	22.514	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	216	GLU	-1	-0.873	-0.936	25.064	0.130	0.130	0.000	0.000	0.000	0.000
194	A	217	LEU	0	-0.030	-0.017	25.191	0.005	0.005	0.000	0.000	0.000	0.000
195	A	218	MET	0	-0.011	-0.009	29.341	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	219	LYS	1	0.902	0.966	32.582	-0.119	-0.119	0.000	0.000	0.000	0.000
197	A	220	ARG	1	0.993	0.992	34.543	-0.105	-0.105	0.000	0.000	0.000	0.000
198	A	221	ARG	1	0.869	0.947	37.897	-0.094	-0.094	0.000	0.000	0.000	0.000
199	A	222	ILE	0	0.008	-0.008	38.982	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	223	LEU	0	0.006	-0.010	41.885	0.001	0.001	0.000	0.000	0.000	0.000
201	A	224	VAL	0	0.002	0.014	43.913	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	225	ARG	1	0.947	0.977	46.156	-0.066	-0.066	0.000	0.000	0.000	0.000
203	A	226	GLU	-1	-0.818	-0.916	49.571	0.068	0.068	0.000	0.000	0.000	0.000
204	A	227	GLY	0	-0.001	-0.008	52.184	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	228	ALA	0	-0.082	-0.024	50.656	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	229	THR	0	0.035	0.005	51.658	0.002	0.002	0.000	0.000	0.000	0.000
207	A	230	ARG	1	0.767	0.876	47.485	-0.073	-0.073	0.000	0.000	0.000	0.000
208	A	231	PRO	0	0.037	0.017	45.073	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	232	ALA	0	0.035	0.013	46.371	0.002	0.002	0.000	0.000	0.000	0.000
210	A	233	SER	0	0.014	-0.004	41.569	0.000	0.000	0.000	0.000	0.000	0.000
211	A	234	ASP	-1	-0.891	-0.923	41.787	0.099	0.099	0.000	0.000	0.000	0.000
212	A	235	ASP	-1	-0.813	-0.904	42.222	0.082	0.082	0.000	0.000	0.000	0.000
213	A	236	LEU	0	-0.026	-0.005	41.592	0.000	0.000	0.000	0.000	0.000	0.000
214	A	237	THR	0	-0.033	-0.024	37.422	0.005	0.005	0.000	0.000	0.000	0.000
215	A	238	HIS	0	-0.071	-0.041	35.516	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	239	THR	0	0.021	0.003	32.863	0.005	0.005	0.000	0.000	0.000	0.000
217	A	240	ALA	0	-0.013	0.004	29.325	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	241	PHE	0	0.037	0.025	28.059	0.006	0.006	0.000	0.000	0.000	0.000
219	A	242	ILE	0	-0.012	-0.004	22.098	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	243	THR	0	0.009	-0.003	21.506	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	244	PHE	0	-0.001	-0.002	16.755	0.009	0.009	0.000	0.000	0.000	0.000
222	A	245	ALA	0	0.016	-0.004	16.042	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	246	ILE	0	-0.008	0.008	8.144	0.027	0.027	0.000	0.000	0.000	0.000
224	A	247	LYS	1	0.830	0.915	11.826	-0.193	-0.193	0.000	0.000	0.000	0.000
225	A	248	LYS	1	0.848	0.919	10.359	-0.081	-0.081	0.000	0.000	0.000	0.000
226	A	249	SER	0	-0.020	-0.057	8.203	0.000	0.000	0.000	0.000	0.000	0.000
227	A	250	GLY	0	-0.012	-0.002	10.315	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	251	MET	0	-0.079	0.008	10.253	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	252	VAL	0	-0.002	-0.010	11.211	0.043	0.043	0.000	0.000	0.000	0.000
230	A	253	TYR	0	-0.033	-0.028	8.673	-0.051	-0.051	0.000	0.000	0.000	0.000
231	A	254	ARG	1	0.939	0.966	12.815	0.095	0.095	0.000	0.000	0.000	0.000
232	A	255	ILE	0	0.009	0.030	13.272	-0.006	-0.006	0.000	0.000	0.000	0.000

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