FMO DATABASE

FMODB ID: 2N27R

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5024106.135958
FMO2-HF: Nuclear repulsion	4882317.271839
FMO2-HF: Total energy	-141788.864119
FMO2-MP2: Total energy	-142198.954476

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.
-1.423	2.546	0.711	-1.954	-2.727	-0.001

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 : 0.029 / q_NPA : -0.004

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	0.072	0.009	3.178	-2.717	-0.339	0.064	-1.292	-1.150	0.000
4	A	37	CYS	0	0.001	0.020	5.934	0.286	0.286	0.000	0.000	0.000	0.000
5	A	38	ALA	0	0.029	0.002	2.474	-0.265	0.164	0.479	-0.265	-0.642	0.001
6	A	39	ALA	0	0.008	0.005	2.773	-0.562	0.431	0.165	-0.360	-0.799	-0.002
7	A	40	ALA	0	0.027	0.013	4.116	0.189	0.358	0.003	-0.037	-0.136	0.000
8	A	41	ARG	1	0.976	0.991	7.022	0.294	0.294	0.000	0.000	0.000	0.000
9	A	42	GLU	-1	-0.848	-0.905	5.710	-0.326	-0.326	0.000	0.000	0.000	0.000
10	A	43	SER	0	0.009	-0.003	7.681	0.081	0.081	0.000	0.000	0.000	0.000
11	A	44	GLU	-1	-0.822	-0.897	9.248	-0.267	-0.267	0.000	0.000	0.000	0.000
12	A	45	ARG	1	0.829	0.903	9.972	0.356	0.356	0.000	0.000	0.000	0.000
13	A	46	GLN	0	-0.002	-0.021	9.425	0.122	0.122	0.000	0.000	0.000	0.000
14	A	47	LEU	0	0.020	0.010	12.442	0.054	0.054	0.000	0.000	0.000	0.000
15	A	48	ARG	1	0.853	0.915	15.088	0.329	0.329	0.000	0.000	0.000	0.000
16	A	49	LEU	0	0.011	-0.005	14.180	0.032	0.032	0.000	0.000	0.000	0.000
17	A	50	ARG	1	0.764	0.848	16.229	0.310	0.310	0.000	0.000	0.000	0.000
18	A	51	LEU	0	0.011	0.016	17.992	0.021	0.021	0.000	0.000	0.000	0.000
19	A	52	CYS	0	-0.055	-0.021	20.400	0.023	0.023	0.000	0.000	0.000	0.000
20	A	53	VAL	0	0.019	0.010	19.793	0.015	0.015	0.000	0.000	0.000	0.000
21	A	54	LEU	0	-0.014	-0.005	21.282	0.013	0.013	0.000	0.000	0.000	0.000
22	A	55	ASN	0	-0.014	-0.024	24.097	0.020	0.020	0.000	0.000	0.000	0.000
23	A	56	GLU	-1	-0.921	-0.941	25.675	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	57	ILE	0	-0.039	-0.006	24.265	0.011	0.011	0.000	0.000	0.000	0.000
25	A	58	LEU	0	0.022	0.013	28.040	0.008	0.008	0.000	0.000	0.000	0.000
26	A	59	GLY	0	-0.005	-0.002	30.058	0.007	0.007	0.000	0.000	0.000	0.000
27	A	60	THR	0	0.039	-0.006	30.222	0.007	0.007	0.000	0.000	0.000	0.000
28	A	61	GLU	-1	-0.730	-0.821	32.358	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	62	ARG	1	0.803	0.862	33.633	0.102	0.102	0.000	0.000	0.000	0.000
30	A	63	ASP	-1	-0.890	-0.940	35.163	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	64	TYR	0	-0.022	-0.017	36.368	0.006	0.006	0.000	0.000	0.000	0.000
32	A	65	VAL	0	0.052	0.014	38.099	0.005	0.005	0.000	0.000	0.000	0.000
33	A	66	GLY	0	0.000	0.003	40.129	0.003	0.003	0.000	0.000	0.000	0.000
34	A	67	THR	0	-0.018	-0.013	40.768	0.004	0.004	0.000	0.000	0.000	0.000
35	A	68	LEU	0	0.019	0.009	40.835	0.003	0.003	0.000	0.000	0.000	0.000
36	A	69	ARG	1	0.940	0.971	43.066	0.059	0.059	0.000	0.000	0.000	0.000
37	A	70	PHE	0	-0.023	0.016	45.840	0.003	0.003	0.000	0.000	0.000	0.000
38	A	71	LEU	0	0.006	0.004	45.486	0.002	0.002	0.000	0.000	0.000	0.000
39	A	72	GLN	0	-0.020	-0.028	48.490	0.001	0.001	0.000	0.000	0.000	0.000
40	A	73	SER	0	-0.073	-0.056	49.801	0.002	0.002	0.000	0.000	0.000	0.000
41	A	74	ALA	0	0.002	0.005	51.512	0.001	0.001	0.000	0.000	0.000	0.000
42	A	75	PHE	0	-0.030	-0.022	50.925	0.002	0.002	0.000	0.000	0.000	0.000
43	A	76	LEU	0	0.029	0.025	51.329	0.001	0.001	0.000	0.000	0.000	0.000
44	A	77	HIS	0	0.034	0.011	52.125	0.002	0.002	0.000	0.000	0.000	0.000
45	A	78	ARG	1	0.911	0.953	56.142	0.027	0.027	0.000	0.000	0.000	0.000
46	A	79	ILE	0	-0.020	-0.022	57.023	0.001	0.001	0.000	0.000	0.000	0.000
47	A	80	ARG	1	0.784	0.857	53.900	0.034	0.034	0.000	0.000	0.000	0.000
48	A	81	GLN	0	-0.037	-0.016	59.756	0.000	0.000	0.000	0.000	0.000	0.000
49	A	82	ASN	0	-0.034	-0.016	62.233	0.001	0.001	0.000	0.000	0.000	0.000
50	A	83	VAL	0	0.089	0.049	62.784	0.000	0.000	0.000	0.000	0.000	0.000
51	A	84	ALA	0	0.022	0.017	64.831	0.001	0.001	0.000	0.000	0.000	0.000
52	A	85	ASP	-1	-0.830	-0.898	65.282	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	86	SER	0	-0.012	-0.015	62.346	0.000	0.000	0.000	0.000	0.000	0.000
54	A	87	VAL	0	0.001	-0.009	64.349	0.001	0.001	0.000	0.000	0.000	0.000
55	A	88	GLU	-1	-0.937	-0.949	66.517	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	89	LYS	1	0.774	0.871	65.331	0.020	0.020	0.000	0.000	0.000	0.000
57	A	90	GLY	0	-0.003	0.008	65.992	0.000	0.000	0.000	0.000	0.000	0.000
58	A	91	LEU	0	-0.064	-0.025	58.627	0.000	0.000	0.000	0.000	0.000	0.000
59	A	92	THR	0	0.009	-0.020	62.947	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	93	GLU	-1	-0.827	-0.928	61.279	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.845	-0.922	59.567	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	95	ASN	0	-0.009	0.003	58.781	0.000	0.000	0.000	0.000	0.000	0.000
63	A	96	VAL	0	0.033	0.020	56.336	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	97	LYS	1	0.862	0.925	55.143	0.021	0.021	0.000	0.000	0.000	0.000
65	A	98	VAL	0	-0.034	-0.012	54.016	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	99	LEU	0	-0.043	-0.018	52.496	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	100	PHE	0	0.000	-0.017	50.405	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	101	SER	0	-0.006	0.005	48.782	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	102	ASN	0	0.009	0.012	46.081	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	103	ILE	0	0.016	-0.001	44.625	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	104	GLU	-1	-0.765	-0.852	46.048	-0.039	-0.039	0.000	0.000	0.000	0.000
72	A	105	ASP	-1	-0.856	-0.925	46.613	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	106	ILE	0	-0.047	-0.018	41.025	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	107	LEU	0	-0.045	-0.025	41.964	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	108	GLU	-1	-0.789	-0.877	42.803	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	109	VAL	0	0.016	0.021	38.776	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	110	HIS	0	-0.037	-0.055	35.854	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	111	LYS	1	0.748	0.864	38.463	0.047	0.047	0.000	0.000	0.000	0.000
79	A	112	ASP	-1	-0.892	-0.939	39.459	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	113	PHE	0	-0.086	-0.046	30.902	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	114	LEU	0	0.007	-0.006	34.404	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	115	ALA	0	0.016	0.013	34.987	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	116	ALA	0	-0.008	-0.005	33.751	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	117	LEU	0	-0.016	-0.012	29.171	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	118	GLU	-1	-0.787	-0.873	30.666	-0.107	-0.107	0.000	0.000	0.000	0.000
86	A	119	TYR	0	-0.056	-0.017	32.331	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	120	CYS	0	-0.082	-0.045	27.755	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	121	LEU	0	-0.041	-0.024	25.786	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	122	HIS	0	0.021	0.051	28.678	0.003	0.003	0.000	0.000	0.000	0.000
90	A	123	PRO	0	-0.092	-0.054	29.535	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	124	GLU	-1	-0.858	-0.938	27.884	-0.140	-0.140	0.000	0.000	0.000	0.000
92	A	125	PRO	0	0.004	0.003	25.595	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	126	GLN	0	-0.003	0.002	22.819	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	127	SER	0	-0.010	-0.004	17.573	0.000	0.000	0.000	0.000	0.000	0.000
95	A	128	GLN	0	0.022	-0.008	18.802	-0.036	-0.036	0.000	0.000	0.000	0.000
96	A	129	HIS	0	0.048	0.050	19.850	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	130	GLU	-1	-0.930	-0.970	21.778	-0.233	-0.233	0.000	0.000	0.000	0.000
98	A	131	LEU	0	0.013	-0.006	23.534	0.017	0.017	0.000	0.000	0.000	0.000
99	A	132	GLY	0	-0.015	-0.014	23.983	0.014	0.014	0.000	0.000	0.000	0.000
100	A	133	ASN	0	0.022	-0.018	25.023	0.018	0.018	0.000	0.000	0.000	0.000
101	A	134	VAL	0	0.023	0.023	27.957	0.011	0.011	0.000	0.000	0.000	0.000
102	A	135	PHE	0	0.029	-0.003	26.977	0.010	0.010	0.000	0.000	0.000	0.000
103	A	136	LEU	0	-0.064	-0.028	26.267	0.009	0.009	0.000	0.000	0.000	0.000
104	A	137	LYS	1	0.928	0.979	30.506	0.091	0.091	0.000	0.000	0.000	0.000
105	A	138	PHE	0	0.013	-0.010	33.270	0.005	0.005	0.000	0.000	0.000	0.000
106	A	139	LYS	1	0.928	0.996	31.626	0.070	0.070	0.000	0.000	0.000	0.000
107	A	140	ASP	-1	-0.801	-0.887	34.454	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	141	LYS	1	0.854	0.914	37.786	0.070	0.070	0.000	0.000	0.000	0.000
109	A	142	PHE	0	0.000	-0.003	33.125	0.002	0.002	0.000	0.000	0.000	0.000
110	A	143	CYS	0	0.011	0.002	38.452	0.003	0.003	0.000	0.000	0.000	0.000
111	A	144	VAL	0	0.041	0.026	41.060	0.003	0.003	0.000	0.000	0.000	0.000
112	A	145	TYR	0	-0.017	-0.018	37.925	0.001	0.001	0.000	0.000	0.000	0.000
113	A	146	GLU	-1	-0.858	-0.910	40.886	-0.036	-0.036	0.000	0.000	0.000	0.000
114	A	147	GLU	-1	-0.839	-0.904	43.274	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	148	TYR	0	-0.017	-0.017	43.912	0.002	0.002	0.000	0.000	0.000	0.000
116	A	149	CYS	0	-0.079	-0.060	41.555	0.001	0.001	0.000	0.000	0.000	0.000
117	A	150	SER	0	-0.036	-0.034	44.137	0.002	0.002	0.000	0.000	0.000	0.000
118	A	151	ASN	0	-0.001	-0.002	46.790	0.003	0.003	0.000	0.000	0.000	0.000
119	A	152	HIS	0	-0.024	-0.026	45.721	0.001	0.001	0.000	0.000	0.000	0.000
120	A	153	GLU	-1	-0.823	-0.890	48.043	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	154	LYS	1	0.971	0.981	49.525	0.022	0.022	0.000	0.000	0.000	0.000
122	A	155	ALA	0	0.010	0.019	50.119	0.001	0.001	0.000	0.000	0.000	0.000
123	A	156	LEU	0	-0.004	0.005	47.714	0.001	0.001	0.000	0.000	0.000	0.000
124	A	157	ARG	1	0.846	0.898	51.326	0.016	0.016	0.000	0.000	0.000	0.000
125	A	158	LEU	0	0.004	0.016	54.296	0.001	0.001	0.000	0.000	0.000	0.000
126	A	159	LEU	0	0.020	0.012	51.710	0.001	0.001	0.000	0.000	0.000	0.000
127	A	160	VAL	0	-0.016	-0.003	53.768	0.000	0.000	0.000	0.000	0.000	0.000
128	A	161	GLU	-1	-0.800	-0.885	56.363	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	162	LEU	0	0.026	0.008	57.470	0.000	0.000	0.000	0.000	0.000	0.000
130	A	163	ASN	0	-0.037	-0.026	55.581	0.000	0.000	0.000	0.000	0.000	0.000
131	A	164	LYS	1	0.777	0.882	59.544	0.014	0.014	0.000	0.000	0.000	0.000
132	A	165	ILE	0	-0.002	0.007	62.558	0.001	0.001	0.000	0.000	0.000	0.000
133	A	166	PRO	0	-0.037	-0.025	63.616	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	167	THR	0	0.014	-0.012	64.375	0.000	0.000	0.000	0.000	0.000	0.000
135	A	168	VAL	0	0.049	0.038	60.212	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	169	ARG	1	0.913	0.951	59.124	0.016	0.016	0.000	0.000	0.000	0.000
137	A	170	ALA	0	-0.031	-0.016	59.559	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	171	PHE	0	0.024	0.014	59.251	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	172	LEU	0	0.051	0.020	55.714	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	173	LEU	0	-0.011	-0.005	55.495	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	174	SER	0	0.001	0.018	56.619	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	175	CYS	0	-0.047	-0.022	55.200	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	176	MET	0	-0.026	0.009	49.500	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	177	LEU	0	-0.003	0.007	52.564	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	178	LEU	0	-0.020	-0.013	54.235	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	179	GLY	0	0.010	0.010	51.996	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	180	GLY	0	-0.043	-0.020	50.180	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	181	ARG	1	0.768	0.892	46.201	0.037	0.037	0.000	0.000	0.000	0.000
149	A	182	LYS	1	0.963	0.974	47.113	0.038	0.038	0.000	0.000	0.000	0.000
150	A	183	THR	0	0.004	-0.015	51.118	0.000	0.000	0.000	0.000	0.000	0.000
151	A	184	THR	0	0.004	0.001	48.855	0.001	0.001	0.000	0.000	0.000	0.000
152	A	185	ASP	-1	-0.871	-0.910	46.930	-0.036	-0.036	0.000	0.000	0.000	0.000
153	A	186	ILE	0	0.014	0.009	43.049	0.002	0.002	0.000	0.000	0.000	0.000
154	A	187	PRO	0	0.049	0.015	46.554	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	188	LEU	0	0.059	0.012	47.806	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	189	GLU	-1	-0.774	-0.894	46.989	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	190	GLY	0	-0.028	-0.009	44.474	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	191	TYR	0	-0.013	-0.019	43.358	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	192	LEU	0	0.024	0.031	44.296	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	193	LEU	0	0.036	0.038	41.454	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	194	SER	0	-0.026	-0.029	39.995	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	195	PRO	0	0.026	0.018	38.791	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	196	ILE	0	0.035	0.018	38.389	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	197	GLN	0	-0.041	-0.022	36.500	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	198	ARG	1	0.815	0.899	31.433	0.077	0.077	0.000	0.000	0.000	0.000
166	A	199	ILE	0	0.021	0.019	33.346	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	200	CYS	0	-0.004	-0.009	32.525	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	201	LYS	1	0.910	0.946	30.021	0.053	0.053	0.000	0.000	0.000	0.000
169	A	202	TYR	0	0.003	-0.011	28.289	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	203	PRO	0	-0.008	-0.010	26.582	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	204	LEU	0	-0.036	-0.017	24.842	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	205	LEU	0	0.037	0.017	23.593	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	206	LEU	0	0.022	0.011	22.805	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	207	LYS	1	0.922	0.974	20.180	0.057	0.057	0.000	0.000	0.000	0.000
175	A	208	GLU	-1	-0.758	-0.870	18.323	-0.164	-0.164	0.000	0.000	0.000	0.000
176	A	209	LEU	0	0.056	0.033	17.955	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.012	0.019	17.591	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	211	LYS	1	0.767	0.886	14.357	0.099	0.099	0.000	0.000	0.000	0.000
179	A	212	ARG	1	0.810	0.920	13.107	0.190	0.190	0.000	0.000	0.000	0.000
180	A	213	THR	0	0.013	0.008	14.635	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	214	PRO	0	-0.003	-0.001	9.715	0.003	0.003	0.000	0.000	0.000	0.000
182	A	215	GLY	0	0.060	0.029	11.054	0.042	0.042	0.000	0.000	0.000	0.000
183	A	216	LYS	1	0.914	0.946	10.034	0.725	0.725	0.000	0.000	0.000	0.000
184	A	217	HIS	0	-0.042	-0.010	12.596	0.017	0.017	0.000	0.000	0.000	0.000
185	A	218	PRO	0	0.071	0.031	15.078	0.014	0.014	0.000	0.000	0.000	0.000
186	A	219	ASP	-1	-0.682	-0.834	18.534	-0.186	-0.186	0.000	0.000	0.000	0.000
187	A	220	HIS	0	-0.088	-0.045	14.621	0.039	0.039	0.000	0.000	0.000	0.000
188	A	221	PRO	0	0.040	0.005	17.744	0.024	0.024	0.000	0.000	0.000	0.000
189	A	222	ALA	0	0.049	0.035	20.072	0.022	0.022	0.000	0.000	0.000	0.000
190	A	223	VAL	0	0.038	0.021	19.810	0.021	0.021	0.000	0.000	0.000	0.000
191	A	224	GLN	0	-0.037	-0.008	17.781	0.010	0.010	0.000	0.000	0.000	0.000
192	A	225	SER	0	-0.027	-0.024	20.967	0.023	0.023	0.000	0.000	0.000	0.000
193	A	226	ALA	0	0.006	0.007	24.410	0.014	0.014	0.000	0.000	0.000	0.000
194	A	227	LEU	0	-0.027	-0.007	21.361	0.014	0.014	0.000	0.000	0.000	0.000
195	A	228	GLN	0	0.015	-0.009	22.652	0.021	0.021	0.000	0.000	0.000	0.000
196	A	229	ALA	0	-0.020	0.008	26.621	0.011	0.011	0.000	0.000	0.000	0.000
197	A	230	MET	0	0.081	0.040	28.434	0.007	0.007	0.000	0.000	0.000	0.000
198	A	231	LYS	1	0.914	0.964	25.567	0.065	0.065	0.000	0.000	0.000	0.000
199	A	232	THR	0	-0.047	-0.035	29.915	0.007	0.007	0.000	0.000	0.000	0.000
200	A	233	VAL	0	0.017	0.021	32.525	0.004	0.004	0.000	0.000	0.000	0.000
201	A	234	CYS	0	-0.032	-0.012	32.381	0.003	0.003	0.000	0.000	0.000	0.000
202	A	235	SER	0	-0.007	-0.009	33.677	0.005	0.005	0.000	0.000	0.000	0.000
203	A	236	ASN	0	-0.018	-0.012	35.516	0.004	0.004	0.000	0.000	0.000	0.000
204	A	237	ILE	0	0.023	0.019	36.964	0.002	0.002	0.000	0.000	0.000	0.000
205	A	238	ASN	0	-0.089	-0.041	37.673	0.002	0.002	0.000	0.000	0.000	0.000
206	A	239	GLU	-1	-0.769	-0.854	38.780	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	240	THR	0	-0.021	-0.015	41.422	0.003	0.003	0.000	0.000	0.000	0.000
208	A	241	LYS	1	0.842	0.914	43.175	0.023	0.023	0.000	0.000	0.000	0.000
209	A	242	ARG	1	0.816	0.878	39.883	0.018	0.018	0.000	0.000	0.000	0.000
210	A	243	GLN	0	-0.063	-0.045	43.849	0.002	0.002	0.000	0.000	0.000	0.000
211	A	244	MET	0	0.011	-0.002	47.565	0.001	0.001	0.000	0.000	0.000	0.000
212	A	245	GLU	-1	-0.820	-0.893	46.661	-0.016	-0.016	0.000	0.000	0.000	0.000
213	A	246	LYS	1	0.846	0.918	49.412	0.010	0.010	0.000	0.000	0.000	0.000
214	A	247	LEU	0	0.011	0.010	51.788	0.001	0.001	0.000	0.000	0.000	0.000
215	A	248	GLU	-1	-0.822	-0.915	52.660	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	249	ALA	0	-0.048	-0.010	54.347	0.001	0.001	0.000	0.000	0.000	0.000
217	A	250	LEU	0	-0.048	-0.019	56.103	0.001	0.001	0.000	0.000	0.000	0.000
218	A	251	GLU	-1	-0.873	-0.944	57.303	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	252	GLN	0	-0.071	-0.048	55.464	0.001	0.001	0.000	0.000	0.000	0.000
220	A	253	LEU	0	-0.027	0.008	60.300	0.000	0.000	0.000	0.000	0.000	0.000
221	A	254	GLN	0	0.043	0.010	62.377	0.000	0.000	0.000	0.000	0.000	0.000
222	A	255	SER	0	-0.028	-0.010	62.994	0.000	0.000	0.000	0.000	0.000	0.000
223	A	256	HIS	1	0.810	0.909	62.788	0.010	0.010	0.000	0.000	0.000	0.000
224	A	257	ILE	0	-0.043	-0.026	66.652	0.001	0.001	0.000	0.000	0.000	0.000
225	A	258	GLU	-1	-0.791	-0.876	69.331	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	259	GLY	0	0.013	-0.006	72.494	0.000	0.000	0.000	0.000	0.000	0.000
227	A	260	TRP	0	-0.005	-0.012	66.318	0.001	0.001	0.000	0.000	0.000	0.000
228	A	261	GLU	-1	-0.893	-0.935	71.440	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	262	GLY	0	-0.014	-0.005	70.307	0.000	0.000	0.000	0.000	0.000	0.000
230	A	263	SER	0	0.043	0.027	64.952	0.000	0.000	0.000	0.000	0.000	0.000
231	A	264	ASN	0	0.063	0.040	62.728	0.001	0.001	0.000	0.000	0.000	0.000
232	A	265	LEU	0	0.044	0.012	61.167	0.000	0.000	0.000	0.000	0.000	0.000
233	A	266	THR	0	-0.029	-0.016	56.918	0.001	0.001	0.000	0.000	0.000	0.000
234	A	267	ASP	-1	-0.948	-0.961	58.016	-0.011	-0.011	0.000	0.000	0.000	0.000
235	A	268	ILE	0	-0.041	-0.028	60.247	0.000	0.000	0.000	0.000	0.000	0.000
236	A	269	CYS	0	-0.114	-0.029	59.189	0.001	0.001	0.000	0.000	0.000	0.000
237	A	270	THR	0	-0.022	-0.046	53.675	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	271	GLN	0	-0.036	-0.037	52.937	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	272	LEU	0	-0.034	-0.009	56.505	0.001	0.001	0.000	0.000	0.000	0.000
240	A	273	LEU	0	-0.035	-0.017	57.272	0.000	0.000	0.000	0.000	0.000	0.000
241	A	274	LEU	0	-0.007	-0.003	59.482	0.001	0.001	0.000	0.000	0.000	0.000
242	A	275	GLN	0	0.006	0.010	61.201	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	276	GLY	0	0.010	0.002	64.778	0.000	0.000	0.000	0.000	0.000	0.000
244	A	277	THR	0	-0.067	-0.030	67.788	0.000	0.000	0.000	0.000	0.000	0.000
245	A	278	LEU	0	0.009	0.023	71.020	0.000	0.000	0.000	0.000	0.000	0.000
246	A	279	LEU	0	0.004	0.005	74.057	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	280	LYS	1	0.918	0.965	76.895	0.002	0.002	0.000	0.000	0.000	0.000
248	A	281	ILE	0	-0.011	-0.005	78.934	0.000	0.000	0.000	0.000	0.000	0.000
249	A	282	SER	0	-0.035	-0.028	81.817	0.000	0.000	0.000	0.000	0.000	0.000
250	A	283	ALA	0	0.019	0.022	83.661	0.000	0.000	0.000	0.000	0.000	0.000
251	A	284	GLY	0	0.031	0.018	86.564	0.000	0.000	0.000	0.000	0.000	0.000
252	A	285	ASN	0	-0.014	-0.011	86.423	0.000	0.000	0.000	0.000	0.000	0.000
253	A	286	ILE	0	0.041	0.036	81.880	0.000	0.000	0.000	0.000	0.000	0.000
254	A	287	GLN	0	-0.045	-0.017	80.635	0.000	0.000	0.000	0.000	0.000	0.000
255	A	288	GLU	-1	-0.838	-0.909	75.716	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	289	ARG	1	0.792	0.879	74.726	0.003	0.003	0.000	0.000	0.000	0.000
257	A	290	ALA	0	-0.002	0.015	69.706	0.000	0.000	0.000	0.000	0.000	0.000
258	A	291	PHE	0	0.032	0.001	69.406	0.000	0.000	0.000	0.000	0.000	0.000
259	A	292	PHE	0	0.001	-0.016	64.559	0.000	0.000	0.000	0.000	0.000	0.000
260	A	293	LEU	0	0.019	0.014	63.158	0.000	0.000	0.000	0.000	0.000	0.000
261	A	294	PHE	0	0.039	0.005	60.331	0.000	0.000	0.000	0.000	0.000	0.000
262	A	295	ASP	-1	-0.687	-0.818	56.752	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	296	ASN	0	0.026	0.000	58.982	0.000	0.000	0.000	0.000	0.000	0.000
264	A	297	LEU	0	-0.041	-0.018	62.827	0.000	0.000	0.000	0.000	0.000	0.000
265	A	298	LEU	0	0.010	0.019	65.033	0.000	0.000	0.000	0.000	0.000	0.000
266	A	299	VAL	0	-0.004	-0.008	66.934	0.000	0.000	0.000	0.000	0.000	0.000
267	A	300	TYR	0	0.007	0.007	69.273	0.000	0.000	0.000	0.000	0.000	0.000
268	A	301	CYS	0	-0.012	-0.002	70.011	0.000	0.000	0.000	0.000	0.000	0.000
269	A	302	LYS	1	0.931	0.967	73.186	0.005	0.005	0.000	0.000	0.000	0.000
270	A	303	ARG	1	0.946	0.980	68.849	0.004	0.004	0.000	0.000	0.000	0.000
271	A	304	LYS	1	0.796	0.885	73.639	0.008	0.008	0.000	0.000	0.000	0.000
272	A	305	SER	0	0.039	0.023	74.749	0.000	0.000	0.000	0.000	0.000	0.000
273	A	323	SER	0	-0.035	-0.023	66.356	0.000	0.000	0.000	0.000	0.000	0.000
274	A	324	LEU	0	0.050	0.028	67.610	0.000	0.000	0.000	0.000	0.000	0.000
275	A	325	TYR	0	-0.006	-0.018	66.750	0.001	0.001	0.000	0.000	0.000	0.000
276	A	326	ILE	0	0.001	0.012	71.815	0.000	0.000	0.000	0.000	0.000	0.000
277	A	327	PHE	0	0.080	0.029	70.502	0.001	0.001	0.000	0.000	0.000	0.000
278	A	328	ARG	1	0.814	0.908	73.598	0.005	0.005	0.000	0.000	0.000	0.000
279	A	329	GLY	0	0.038	0.023	73.970	0.000	0.000	0.000	0.000	0.000	0.000
280	A	330	ARG	1	0.834	0.905	66.593	0.007	0.007	0.000	0.000	0.000	0.000
281	A	331	ILE	0	-0.060	-0.038	70.216	0.000	0.000	0.000	0.000	0.000	0.000
282	A	332	ASN	0	0.066	0.049	66.652	0.000	0.000	0.000	0.000	0.000	0.000
283	A	333	THR	0	-0.029	-0.044	64.111	0.000	0.000	0.000	0.000	0.000	0.000
284	A	334	GLU	-1	-0.866	-0.917	65.281	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	335	VAL	0	-0.056	-0.023	67.456	0.000	0.000	0.000	0.000	0.000	0.000
286	A	336	MET	0	-0.052	-0.011	68.290	0.000	0.000	0.000	0.000	0.000	0.000
287	A	337	GLU	-1	-0.869	-0.929	70.526	0.001	0.001	0.000	0.000	0.000	0.000
288	A	338	VAL	0	-0.034	-0.031	70.125	0.000	0.000	0.000	0.000	0.000	0.000
289	A	339	GLU	-1	-0.866	-0.925	73.288	0.002	0.002	0.000	0.000	0.000	0.000
290	A	340	ASN	0	0.034	-0.002	75.064	0.000	0.000	0.000	0.000	0.000	0.000
291	A	341	VAL	0	-0.031	-0.011	76.459	0.000	0.000	0.000	0.000	0.000	0.000
292	A	342	GLU	-1	-0.947	-0.962	79.040	0.004	0.004	0.000	0.000	0.000	0.000
293	A	343	ASP	-1	-0.836	-0.921	79.141	0.003	0.003	0.000	0.000	0.000	0.000
294	A	344	GLY	0	0.006	0.001	82.044	0.000	0.000	0.000	0.000	0.000	0.000
295	A	345	THR	0	-0.047	-0.022	83.835	0.000	0.000	0.000	0.000	0.000	0.000
296	A	346	ALA	0	0.012	-0.005	85.936	0.000	0.000	0.000	0.000	0.000	0.000
297	A	347	ASP	-1	-0.796	-0.899	85.559	0.001	0.001	0.000	0.000	0.000	0.000
298	A	348	TYR	0	0.032	0.009	87.582	0.000	0.000	0.000	0.000	0.000	0.000
299	A	349	HIS	0	0.018	0.009	83.494	0.000	0.000	0.000	0.000	0.000	0.000
300	A	350	SER	0	-0.006	-0.012	84.581	0.000	0.000	0.000	0.000	0.000	0.000
301	A	351	ASN	0	-0.035	-0.027	85.607	0.000	0.000	0.000	0.000	0.000	0.000
302	A	352	GLY	0	0.003	0.019	89.050	0.000	0.000	0.000	0.000	0.000	0.000
303	A	353	TYR	0	-0.050	-0.027	86.369	0.000	0.000	0.000	0.000	0.000	0.000
304	A	354	THR	0	0.005	0.008	85.682	0.000	0.000	0.000	0.000	0.000	0.000
305	A	355	VAL	0	-0.011	-0.007	80.662	0.000	0.000	0.000	0.000	0.000	0.000
306	A	356	THR	0	0.024	0.009	80.279	0.000	0.000	0.000	0.000	0.000	0.000
307	A	357	ASN	0	-0.026	-0.025	75.136	0.000	0.000	0.000	0.000	0.000	0.000
308	A	358	GLY	0	0.043	0.009	75.761	0.000	0.000	0.000	0.000	0.000	0.000
309	A	359	TRP	0	-0.015	-0.010	71.423	0.001	0.001	0.000	0.000	0.000	0.000
310	A	360	LYS	1	0.912	0.952	76.624	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	361	ILE	0	-0.010	-0.011	72.013	0.000	0.000	0.000	0.000	0.000	0.000
312	A	362	HIS	0	0.011	-0.008	75.007	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	363	ASN	0	-0.018	-0.013	74.717	0.000	0.000	0.000	0.000	0.000	0.000
314	A	364	THR	0	0.088	0.034	74.067	0.000	0.000	0.000	0.000	0.000	0.000
315	A	365	ALA	0	0.009	0.012	74.432	0.000	0.000	0.000	0.000	0.000	0.000
316	A	366	LYS	1	0.877	0.926	76.399	0.004	0.004	0.000	0.000	0.000	0.000
317	A	367	ASN	0	0.029	0.025	78.952	0.000	0.000	0.000	0.000	0.000	0.000
318	A	368	LYS	1	0.887	0.951	79.494	0.003	0.003	0.000	0.000	0.000	0.000
319	A	369	TRP	0	0.040	0.032	79.019	0.000	0.000	0.000	0.000	0.000	0.000
320	A	370	PHE	0	-0.077	-0.048	74.432	0.000	0.000	0.000	0.000	0.000	0.000
321	A	371	VAL	0	0.013	0.012	78.591	0.000	0.000	0.000	0.000	0.000	0.000
322	A	372	CYS	0	-0.048	-0.011	74.619	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	373	MET	0	0.027	0.013	76.745	0.000	0.000	0.000	0.000	0.000	0.000
324	A	374	ALA	0	0.002	0.009	72.514	0.000	0.000	0.000	0.000	0.000	0.000
325	A	375	LYS	1	0.882	0.932	73.128	0.001	0.001	0.000	0.000	0.000	0.000
326	A	376	THR	0	0.033	0.018	70.750	0.000	0.000	0.000	0.000	0.000	0.000
327	A	377	ALA	0	0.092	0.037	72.836	0.000	0.000	0.000	0.000	0.000	0.000
328	A	378	GLU	-1	-0.932	-0.956	65.657	0.004	0.004	0.000	0.000	0.000	0.000
329	A	379	GLU	-1	-0.884	-0.938	67.932	0.000	0.000	0.000	0.000	0.000	0.000
330	A	380	LYS	1	0.872	0.927	68.912	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	381	GLN	0	-0.056	-0.029	65.066	0.000	0.000	0.000	0.000	0.000	0.000
332	A	382	LYS	1	0.893	0.947	63.595	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	383	TRP	0	-0.020	-0.026	64.912	0.000	0.000	0.000	0.000	0.000	0.000
334	A	384	LEU	0	0.008	0.000	66.861	0.000	0.000	0.000	0.000	0.000	0.000
335	A	385	ASP	-1	-0.854	-0.912	62.960	0.005	0.005	0.000	0.000	0.000	0.000
336	A	386	ALA	0	-0.073	-0.042	62.127	0.000	0.000	0.000	0.000	0.000	0.000
337	A	387	ILE	0	-0.017	-0.014	62.816	0.000	0.000	0.000	0.000	0.000	0.000
338	A	388	ILE	0	0.009	0.011	63.346	0.000	0.000	0.000	0.000	0.000	0.000
339	A	389	ARG	1	0.971	0.989	57.281	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	390	GLU	-1	-0.736	-0.824	59.718	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	391	ARG	1	0.931	0.965	60.843	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	392	GLU	-1	-0.916	-0.949	59.460	0.005	0.005	0.000	0.000	0.000	0.000
343	A	393	GLN	0	-0.046	-0.020	54.638	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	394	ARG	1	0.792	0.883	56.955	0.001	0.001	0.000	0.000	0.000	0.000
345	A	395	GLU	-1	-0.877	-0.961	59.202	0.001	0.001	0.000	0.000	0.000	0.000
346	A	396	SER	0	-0.025	-0.016	55.207	0.001	0.001	0.000	0.000	0.000	0.000
347	A	397	LEU	0	-0.051	-0.025	52.570	0.000	0.000	0.000	0.000	0.000	0.000
348	A	398	LYS	1	0.809	0.920	55.458	0.000	0.000	0.000	0.000	0.000	0.000
349	A	399	LEU	0	-0.032	-0.008	52.798	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)