FMO DATABASE

FMODB ID: 2N55R

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	232
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2681716.248324
FMO2-HF: Nuclear repulsion	2590075.759803
FMO2-HF: Total energy	-91640.488521
FMO2-MP2: Total energy	-91902.888483

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.
-26.286	-14.251	13.612	-10.123	-15.523	-0.067

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 : 0.021 / q_NPA : -0.003

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	-0.061	-0.019	3.694	-2.868	-0.178	-0.036	-1.403	-1.252	0.003
4	A	9	LEU	0	-0.034	0.002	5.394	0.406	0.406	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.025	0.004	7.675	-0.158	-0.158	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.022	-0.039	10.368	-0.088	-0.088	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.829	-0.902	13.601	0.251	0.251	0.000	0.000	0.000	0.000
8	A	13	ASP	-1	-0.847	-0.907	16.706	0.173	0.173	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.817	-0.889	15.642	0.189	0.189	0.000	0.000	0.000	0.000
10	A	15	TYR	0	-0.019	-0.004	10.908	0.080	0.080	0.000	0.000	0.000	0.000
11	A	16	GLY	0	-0.034	-0.027	10.497	-0.095	-0.095	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.831	0.916	7.929	0.013	0.013	0.000	0.000	0.000	0.000
13	A	18	PHE	0	-0.012	-0.010	2.693	-0.471	0.502	0.196	-0.287	-0.881	-0.001
14	A	19	ASP	-1	-0.839	-0.904	5.507	-2.076	-2.076	0.000	0.000	0.000	0.000
15	A	20	GLU	-1	-0.846	-0.948	2.046	-18.769	-15.844	5.235	-3.903	-4.257	-0.048
16	A	21	SER	0	-0.055	-0.032	4.969	0.391	0.509	-0.001	-0.005	-0.111	0.000
17	A	22	THR	0	-0.076	-0.045	8.337	0.343	0.343	0.000	0.000	0.000	0.000
18	A	23	ASN	0	-0.006	0.014	7.010	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.022	0.003	8.575	0.333	0.333	0.000	0.000	0.000	0.000
20	A	25	ILE	0	0.037	0.005	8.214	-0.076	-0.076	0.000	0.000	0.000	0.000
21	A	26	LEU	0	-0.024	-0.010	10.009	0.045	0.045	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.063	0.025	11.711	0.075	0.075	0.000	0.000	0.000	0.000
23	A	28	LYS	1	0.826	0.904	13.842	-0.183	-0.183	0.000	0.000	0.000	0.000
24	A	29	GLY	0	-0.008	-0.006	15.631	0.009	0.009	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.918	0.960	17.424	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	31	MET	0	-0.002	-0.010	12.482	0.024	0.024	0.000	0.000	0.000	0.000
27	A	32	HIS	0	-0.023	-0.009	13.303	0.013	0.013	0.000	0.000	0.000	0.000
28	A	33	HIS	0	0.058	0.023	12.161	-0.099	-0.099	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.005	0.008	8.168	0.098	0.098	0.000	0.000	0.000	0.000
30	A	35	GLY	0	0.007	-0.015	12.247	-0.034	-0.034	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.046	-0.019	12.722	-0.084	-0.084	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.023	0.006	11.768	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.857	0.935	10.059	0.424	0.424	0.000	0.000	0.000	0.000
34	A	39	VAL	0	0.051	0.026	5.517	0.035	0.035	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.074	-0.033	4.193	0.088	0.322	0.000	-0.039	-0.194	0.000
36	A	41	GLU	-1	-0.870	-0.935	2.747	-4.748	-3.222	0.382	-0.712	-1.196	-0.006
37	A	42	PRO	0	0.027	0.007	2.344	-0.536	0.801	1.393	-0.423	-2.307	0.000
38	A	43	GLY	0	0.008	-0.016	3.846	-0.528	-0.414	0.006	-0.027	-0.092	0.000
39	A	44	ASP	-1	-0.795	-0.861	6.017	-0.528	-0.528	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.835	-0.890	7.653	0.357	0.357	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.014	-0.015	6.288	-0.138	-0.138	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.025	-0.021	10.493	0.043	0.043	0.000	0.000	0.000	0.000
43	A	48	VAL	0	0.023	0.011	12.765	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.041	-0.034	15.102	0.021	0.021	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.019	-0.005	18.297	0.010	0.010	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.822	0.920	15.541	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.033	-0.043	13.974	-0.033	-0.033	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.027	-0.012	9.621	0.003	0.003	0.000	0.000	0.000	0.000
49	A	54	ILE	0	-0.009	0.002	7.531	-0.094	-0.094	0.000	0.000	0.000	0.000
50	A	55	VAL	0	0.008	0.012	2.151	0.894	-0.728	4.415	-0.995	-1.798	0.005
51	A	56	SER	0	0.021	0.007	4.253	-0.809	-0.512	0.001	-0.082	-0.217	0.000
52	A	57	ASP	-1	-0.804	-0.899	2.447	4.706	8.314	2.002	-2.518	-3.092	-0.020
53	A	58	PHE	0	-0.036	-0.037	3.294	-1.811	-1.976	0.019	0.271	-0.126	0.000
54	A	59	SER	0	0.058	0.027	6.256	-0.097	-0.097	0.000	0.000	0.000	0.000
55	A	60	PRO	0	0.007	0.000	9.525	-0.097	-0.097	0.000	0.000	0.000	0.000
56	A	61	MET	0	-0.018	0.003	12.173	-0.072	-0.072	0.000	0.000	0.000	0.000
57	A	62	TYR	0	0.064	0.018	7.821	-0.173	-0.173	0.000	0.000	0.000	0.000
58	A	63	PHE	0	-0.018	-0.003	11.855	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.033	0.000	13.272	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.818	0.910	13.432	-0.425	-0.425	0.000	0.000	0.000	0.000
61	A	66	VAL	0	0.005	0.010	9.753	-0.053	-0.053	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.090	-0.016	13.096	-0.126	-0.126	0.000	0.000	0.000	0.000
63	A	86	CYS	0	0.035	0.018	15.807	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	87	GLY	0	-0.050	-0.037	13.772	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	88	LEU	0	0.007	0.012	14.348	0.055	0.055	0.000	0.000	0.000	0.000
66	A	89	ARG	1	0.939	0.962	11.228	-0.996	-0.996	0.000	0.000	0.000	0.000
67	A	90	PRO	0	0.019	-0.001	16.641	0.004	0.004	0.000	0.000	0.000	0.000
68	A	91	GLY	0	-0.069	-0.039	16.170	0.061	0.061	0.000	0.000	0.000	0.000
69	A	92	MET	0	-0.059	-0.004	13.258	0.003	0.003	0.000	0.000	0.000	0.000
70	A	93	ASP	-1	-0.796	-0.867	15.484	0.211	0.211	0.000	0.000	0.000	0.000
71	A	94	ILE	0	-0.038	-0.021	16.756	0.033	0.033	0.000	0.000	0.000	0.000
72	A	95	LEU	0	0.017	0.013	18.976	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	96	GLU	-1	-0.811	-0.901	21.196	0.240	0.240	0.000	0.000	0.000	0.000
74	A	97	VAL	0	-0.023	-0.018	23.643	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	98	GLY	0	0.026	0.019	26.258	0.004	0.004	0.000	0.000	0.000	0.000
76	A	99	VAL	0	-0.004	-0.007	28.331	0.011	0.011	0.000	0.000	0.000	0.000
77	A	100	GLY	0	0.028	0.016	30.426	0.005	0.005	0.000	0.000	0.000	0.000
78	A	101	SER	0	-0.043	-0.040	32.884	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	102	GLY	0	0.094	0.047	31.075	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	103	ASN	0	-0.039	-0.021	30.456	0.006	0.006	0.000	0.000	0.000	0.000
81	A	104	MET	0	0.009	0.007	22.448	0.006	0.006	0.000	0.000	0.000	0.000
82	A	105	SER	0	0.042	-0.022	25.823	0.012	0.012	0.000	0.000	0.000	0.000
83	A	106	SER	0	0.002	0.026	26.852	0.006	0.006	0.000	0.000	0.000	0.000
84	A	107	TYR	0	-0.035	-0.024	24.599	0.002	0.002	0.000	0.000	0.000	0.000
85	A	108	ILE	0	-0.018	0.000	21.531	0.024	0.024	0.000	0.000	0.000	0.000
86	A	109	LEU	0	0.025	0.007	22.974	0.019	0.019	0.000	0.000	0.000	0.000
87	A	110	TYR	0	-0.035	-0.010	25.395	0.003	0.003	0.000	0.000	0.000	0.000
88	A	111	ALA	0	-0.043	-0.022	20.453	0.005	0.005	0.000	0.000	0.000	0.000
89	A	112	LEU	0	-0.026	-0.016	19.056	0.023	0.023	0.000	0.000	0.000	0.000
90	A	113	ASN	0	-0.035	-0.010	21.640	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	114	GLY	0	0.022	0.015	24.442	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	115	LYS	1	0.899	0.949	20.062	-0.244	-0.244	0.000	0.000	0.000	0.000
93	A	116	GLY	0	0.064	0.048	19.201	0.038	0.038	0.000	0.000	0.000	0.000
94	A	117	THR	0	-0.081	-0.058	19.812	-0.036	-0.036	0.000	0.000	0.000	0.000
95	A	118	LEU	0	0.019	0.017	20.763	0.032	0.032	0.000	0.000	0.000	0.000
96	A	119	THR	0	-0.021	-0.004	22.872	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	120	VAL	0	0.022	0.013	24.441	0.013	0.013	0.000	0.000	0.000	0.000
98	A	121	VAL	0	-0.022	-0.005	25.998	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	122	GLU	-1	-0.817	-0.914	28.574	0.135	0.135	0.000	0.000	0.000	0.000
100	A	123	ARG	1	0.848	0.913	31.910	-0.118	-0.118	0.000	0.000	0.000	0.000
101	A	124	ASP	-1	-0.894	-0.948	34.721	0.082	0.082	0.000	0.000	0.000	0.000
102	A	125	GLU	-1	-0.829	-0.918	36.946	0.078	0.078	0.000	0.000	0.000	0.000
103	A	126	ASP	-1	-0.855	-0.921	38.785	0.077	0.077	0.000	0.000	0.000	0.000
104	A	127	ASN	0	-0.061	-0.050	36.265	0.000	0.000	0.000	0.000	0.000	0.000
105	A	128	LEU	0	0.035	0.024	32.404	0.005	0.005	0.000	0.000	0.000	0.000
106	A	129	LYS	1	0.855	0.905	35.544	-0.078	-0.078	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.887	0.934	38.145	-0.095	-0.095	0.000	0.000	0.000	0.000
108	A	131	ALA	0	0.006	0.022	33.239	0.002	0.002	0.000	0.000	0.000	0.000
109	A	132	MET	0	-0.005	-0.011	30.518	0.007	0.007	0.000	0.000	0.000	0.000
110	A	133	ASP	-1	-0.829	-0.886	34.779	0.089	0.089	0.000	0.000	0.000	0.000
111	A	134	ASN	0	-0.023	-0.013	36.148	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	135	LEU	0	-0.028	-0.012	30.171	0.003	0.003	0.000	0.000	0.000	0.000
113	A	136	SER	0	-0.061	-0.038	34.019	0.000	0.000	0.000	0.000	0.000	0.000
114	A	137	GLU	-1	-0.976	-0.972	35.676	0.093	0.093	0.000	0.000	0.000	0.000
115	A	138	PHE	0	-0.085	-0.045	34.308	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	139	TYR	0	-0.060	-0.042	29.015	0.010	0.010	0.000	0.000	0.000	0.000
117	A	140	ASP	-1	-0.874	-0.926	30.915	0.117	0.117	0.000	0.000	0.000	0.000
118	A	141	ILE	0	0.000	-0.016	29.968	0.011	0.011	0.000	0.000	0.000	0.000
119	A	142	GLY	0	0.007	0.010	30.216	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	143	ASN	0	-0.106	-0.062	23.443	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	144	VAL	0	0.024	0.012	25.165	0.019	0.019	0.000	0.000	0.000	0.000
122	A	145	ARG	1	0.922	0.967	25.201	-0.133	-0.133	0.000	0.000	0.000	0.000
123	A	146	THR	0	0.040	0.018	27.720	0.009	0.009	0.000	0.000	0.000	0.000
124	A	147	SER	0	-0.044	-0.021	29.328	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	148	ARG	1	0.829	0.911	30.926	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	149	SER	0	-0.029	-0.021	31.368	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	150	ASP	-1	-0.751	-0.866	31.674	0.117	0.117	0.000	0.000	0.000	0.000
128	A	151	ILE	0	0.020	0.003	24.806	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	152	ALA	0	-0.051	-0.034	27.973	0.001	0.001	0.000	0.000	0.000	0.000
130	A	153	ASP	-1	-0.888	-0.939	29.815	0.074	0.074	0.000	0.000	0.000	0.000
131	A	154	PHE	0	-0.051	-0.010	23.704	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	155	ILE	0	-0.020	-0.012	26.733	0.001	0.001	0.000	0.000	0.000	0.000
133	A	156	SER	0	-0.005	0.000	21.481	0.002	0.002	0.000	0.000	0.000	0.000
134	A	157	ASP	-1	-0.903	-0.951	22.673	0.070	0.070	0.000	0.000	0.000	0.000
135	A	158	GLN	0	-0.103	-0.039	18.434	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	159	MET	0	-0.030	-0.011	14.632	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	160	TYR	0	0.011	-0.013	15.373	0.015	0.015	0.000	0.000	0.000	0.000
138	A	161	ASP	-1	-0.815	-0.904	11.645	0.625	0.625	0.000	0.000	0.000	0.000
139	A	162	ALA	0	-0.023	-0.014	12.917	0.110	0.110	0.000	0.000	0.000	0.000
140	A	163	VAL	0	-0.005	0.005	15.647	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	164	ILE	0	-0.010	-0.003	18.804	0.027	0.027	0.000	0.000	0.000	0.000
142	A	165	ALA	0	-0.010	-0.010	21.415	-0.023	-0.023	0.000	0.000	0.000	0.000
143	A	166	ASP	-1	-0.917	-0.951	24.289	0.178	0.178	0.000	0.000	0.000	0.000
144	A	167	ILE	0	-0.004	-0.008	26.906	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	168	PRO	0	-0.005	-0.016	29.701	0.002	0.002	0.000	0.000	0.000	0.000
146	A	169	ASP	-1	-0.775	-0.883	30.763	0.114	0.114	0.000	0.000	0.000	0.000
147	A	170	PRO	0	0.054	0.034	25.063	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	171	TRP	0	0.052	0.026	25.897	0.001	0.001	0.000	0.000	0.000	0.000
149	A	172	ASN	0	-0.094	-0.055	27.113	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	173	HIS	1	0.791	0.878	26.183	-0.128	-0.128	0.000	0.000	0.000	0.000
151	A	174	VAL	0	0.068	0.052	21.639	0.008	0.008	0.000	0.000	0.000	0.000
152	A	175	GLN	0	0.015	-0.002	21.109	0.019	0.019	0.000	0.000	0.000	0.000
153	A	176	LYS	1	0.820	0.903	21.461	-0.099	-0.099	0.000	0.000	0.000	0.000
154	A	177	ILE	0	0.053	0.032	19.355	0.001	0.001	0.000	0.000	0.000	0.000
155	A	178	ALA	0	0.049	0.023	17.384	0.021	0.021	0.000	0.000	0.000	0.000
156	A	179	SER	0	-0.111	-0.054	16.911	0.009	0.009	0.000	0.000	0.000	0.000
157	A	180	MET	0	0.038	0.020	18.219	-0.019	-0.019	0.000	0.000	0.000	0.000
158	A	181	MET	0	-0.015	0.020	13.700	0.002	0.002	0.000	0.000	0.000	0.000
159	A	182	LYS	1	0.865	0.919	10.122	-0.503	-0.503	0.000	0.000	0.000	0.000
160	A	183	PRO	0	-0.001	0.003	8.298	0.085	0.085	0.000	0.000	0.000	0.000
161	A	184	GLY	0	0.050	0.021	6.636	0.096	0.096	0.000	0.000	0.000	0.000
162	A	185	SER	0	-0.071	-0.035	7.592	0.197	0.197	0.000	0.000	0.000	0.000
163	A	186	VAL	0	-0.004	-0.023	10.660	-0.063	-0.063	0.000	0.000	0.000	0.000
164	A	187	ALA	0	-0.018	-0.007	13.326	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	188	THR	0	-0.021	-0.021	17.036	0.017	0.017	0.000	0.000	0.000	0.000
166	A	189	PHE	0	-0.025	-0.020	19.173	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	190	TYR	0	0.021	0.013	23.056	0.003	0.003	0.000	0.000	0.000	0.000
168	A	191	LEU	0	0.013	0.000	26.147	-0.013	-0.013	0.000	0.000	0.000	0.000
169	A	192	PRO	0	-0.001	0.001	29.118	0.002	0.002	0.000	0.000	0.000	0.000
170	A	193	ASN	0	-0.031	-0.036	32.151	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	194	PHE	0	0.074	0.037	30.324	0.008	0.008	0.000	0.000	0.000	0.000
172	A	195	ASP	-1	-0.857	-0.930	31.019	0.106	0.106	0.000	0.000	0.000	0.000
173	A	196	GLN	0	-0.030	-0.020	31.009	0.005	0.005	0.000	0.000	0.000	0.000
174	A	197	SER	0	0.010	0.026	26.401	0.007	0.007	0.000	0.000	0.000	0.000
175	A	198	GLU	-1	-0.884	-0.942	26.637	0.124	0.124	0.000	0.000	0.000	0.000
176	A	199	LYS	1	0.918	0.963	27.577	-0.100	-0.100	0.000	0.000	0.000	0.000
177	A	200	THR	0	-0.017	-0.032	23.588	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	201	VAL	0	0.024	0.028	22.300	0.007	0.007	0.000	0.000	0.000	0.000
179	A	202	LEU	0	-0.035	-0.019	23.039	0.003	0.003	0.000	0.000	0.000	0.000
180	A	203	SER	0	-0.089	-0.049	24.477	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	204	LEU	0	0.038	0.024	18.981	0.000	0.000	0.000	0.000	0.000	0.000
182	A	205	SER	0	0.017	0.020	19.074	0.004	0.004	0.000	0.000	0.000	0.000
183	A	206	ALA	0	-0.005	-0.004	19.762	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	207	SER	0	-0.034	-0.027	19.712	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	208	GLY	0	-0.006	0.003	16.677	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	209	MET	0	-0.032	-0.005	14.759	0.047	0.047	0.000	0.000	0.000	0.000
187	A	210	HIS	0	-0.030	-0.029	13.004	-0.030	-0.030	0.000	0.000	0.000	0.000
188	A	211	HIS	0	0.013	0.017	14.864	0.066	0.066	0.000	0.000	0.000	0.000
189	A	212	LEU	0	-0.045	-0.007	12.017	0.009	0.009	0.000	0.000	0.000	0.000
190	A	213	GLU	-1	-0.838	-0.931	16.125	0.343	0.343	0.000	0.000	0.000	0.000
191	A	214	THR	0	0.014	0.005	19.421	0.013	0.013	0.000	0.000	0.000	0.000
192	A	215	VAL	0	-0.038	-0.006	22.141	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	216	GLU	-1	-0.864	-0.937	24.719	0.136	0.136	0.000	0.000	0.000	0.000
194	A	217	LEU	0	-0.029	-0.015	24.958	0.001	0.001	0.000	0.000	0.000	0.000
195	A	218	MET	0	-0.010	0.001	28.795	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	219	LYS	1	0.913	0.967	31.961	-0.130	-0.130	0.000	0.000	0.000	0.000
197	A	220	ARG	1	0.998	0.983	33.730	-0.106	-0.106	0.000	0.000	0.000	0.000
198	A	221	ARG	1	0.869	0.939	37.241	-0.098	-0.098	0.000	0.000	0.000	0.000
199	A	222	ILE	0	0.000	-0.005	38.678	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	223	LEU	0	-0.007	-0.014	41.070	0.001	0.001	0.000	0.000	0.000	0.000
201	A	224	VAL	0	0.005	0.018	43.558	0.000	0.000	0.000	0.000	0.000	0.000
202	A	225	ARG	1	0.967	0.986	45.561	-0.067	-0.067	0.000	0.000	0.000	0.000
203	A	226	GLU	-1	-0.842	-0.937	49.019	0.069	0.069	0.000	0.000	0.000	0.000
204	A	227	GLY	0	-0.027	-0.017	51.208	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	228	ALA	0	-0.080	-0.027	50.143	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	229	THR	0	0.024	0.003	51.419	0.001	0.001	0.000	0.000	0.000	0.000
207	A	230	ARG	1	0.800	0.900	46.646	-0.075	-0.075	0.000	0.000	0.000	0.000
208	A	231	PRO	0	0.037	0.016	44.677	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	232	ALA	0	0.058	0.019	46.008	0.002	0.002	0.000	0.000	0.000	0.000
210	A	233	SER	0	0.023	0.006	41.069	0.000	0.000	0.000	0.000	0.000	0.000
211	A	234	ASP	-1	-0.883	-0.931	41.583	0.102	0.102	0.000	0.000	0.000	0.000
212	A	235	ASP	-1	-0.823	-0.890	42.059	0.083	0.083	0.000	0.000	0.000	0.000
213	A	236	LEU	0	-0.053	-0.023	40.662	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	237	THR	0	-0.046	-0.031	36.612	0.005	0.005	0.000	0.000	0.000	0.000
215	A	238	HIS	0	-0.066	-0.037	34.843	0.000	0.000	0.000	0.000	0.000	0.000
216	A	239	THR	0	0.016	0.001	32.238	0.004	0.004	0.000	0.000	0.000	0.000
217	A	240	ALA	0	-0.011	0.012	28.366	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	241	PHE	0	0.030	0.019	27.616	0.001	0.001	0.000	0.000	0.000	0.000
219	A	242	ILE	0	-0.010	-0.002	21.702	0.000	0.000	0.000	0.000	0.000	0.000
220	A	243	THR	0	0.000	-0.009	20.554	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	244	PHE	0	-0.004	-0.005	16.153	0.017	0.017	0.000	0.000	0.000	0.000
222	A	245	ALA	0	0.025	0.003	15.723	-0.021	-0.021	0.000	0.000	0.000	0.000
223	A	246	ILE	0	-0.006	0.003	7.745	0.024	0.024	0.000	0.000	0.000	0.000
224	A	247	LYS	1	0.824	0.918	11.736	-0.325	-0.325	0.000	0.000	0.000	0.000
225	A	248	LYS	1	0.876	0.930	10.085	-0.104	-0.104	0.000	0.000	0.000	0.000
226	A	249	SER	0	-0.017	-0.049	8.627	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	250	GLY	0	-0.028	-0.011	10.754	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	251	MET	0	-0.062	0.010	9.993	-0.030	-0.030	0.000	0.000	0.000	0.000
229	A	252	VAL	0	0.003	-0.008	11.345	0.057	0.057	0.000	0.000	0.000	0.000
230	A	253	TYR	0	-0.026	-0.011	8.558	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	254	ARG	1	0.943	0.972	12.855	0.090	0.090	0.000	0.000	0.000	0.000
232	A	255	ILE	0	0.010	0.017	13.227	-0.013	-0.013	0.000	0.000	0.000	0.000

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