FMO DATABASE

FMODB ID: R89M8

Calculation Name: 2P7N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P7N

Chain ID: A

ChEMBL ID:

UniProt ID: Q7NUT0

Base Structure: X-ray

Registration Date: 2023-09-21

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	337
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4620432.921187
FMO2-HF: Nuclear repulsion	4493216.499332
FMO2-HF: Total energy	-127216.421856
FMO2-MP2: Total energy	-127586.977514

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:47:PRO)

Summations of interaction energy for fragment #1(A:47: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.
-5.372	2.593	4.708	-4.412	-8.26	0.008

Interaction energy analysis for fragmet #1(A:47:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.103 / q_NPA : 0.049

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	49	LEU	0	0.059	0.013	2.121	-5.065	0.688	3.620	-3.621	-5.751	0.010
4	A	50	ALA	0	0.030	0.020	3.958	0.855	1.246	0.004	-0.076	-0.319	0.000
5	A	51	ALA	0	-0.034	-0.022	6.112	0.483	0.483	0.000	0.000	0.000	0.000
6	A	52	ALA	0	0.034	0.011	7.042	0.283	0.283	0.000	0.000	0.000	0.000
7	A	53	ARG	1	0.942	0.948	7.995	0.729	0.729	0.000	0.000	0.000	0.000
8	A	54	ALA	0	-0.020	0.006	9.757	0.150	0.150	0.000	0.000	0.000	0.000
9	A	55	LYS	1	0.830	0.880	11.917	0.474	0.474	0.000	0.000	0.000	0.000
10	A	56	ALA	0	0.009	0.030	12.199	0.073	0.073	0.000	0.000	0.000	0.000
11	A	57	ASP	-1	-0.880	-0.942	14.056	-0.296	-0.296	0.000	0.000	0.000	0.000
12	A	58	GLU	-1	-0.876	-0.920	15.641	-0.293	-0.293	0.000	0.000	0.000	0.000
13	A	59	LEU	0	-0.008	0.006	17.182	0.038	0.038	0.000	0.000	0.000	0.000
14	A	60	GLY	0	0.034	0.008	18.330	0.030	0.030	0.000	0.000	0.000	0.000
15	A	61	GLN	0	-0.085	-0.046	19.607	0.042	0.042	0.000	0.000	0.000	0.000
16	A	62	ALA	0	0.038	0.029	22.049	0.019	0.019	0.000	0.000	0.000	0.000
17	A	63	ALA	0	0.007	0.005	22.916	0.016	0.016	0.000	0.000	0.000	0.000
18	A	64	ARG	1	0.888	0.940	20.661	0.195	0.195	0.000	0.000	0.000	0.000
19	A	65	GLU	-1	-0.825	-0.875	26.329	-0.086	-0.086	0.000	0.000	0.000	0.000
20	A	66	VAL	0	0.054	0.028	27.506	0.010	0.010	0.000	0.000	0.000	0.000
21	A	67	ARG	1	0.779	0.875	28.635	0.110	0.110	0.000	0.000	0.000	0.000
22	A	68	ALA	0	0.055	0.023	30.429	0.008	0.008	0.000	0.000	0.000	0.000
23	A	69	SER	0	-0.083	-0.024	31.969	0.011	0.011	0.000	0.000	0.000	0.000
24	A	70	VAL	0	-0.010	-0.010	32.866	0.006	0.006	0.000	0.000	0.000	0.000
25	A	71	GLU	-1	-0.844	-0.905	32.956	-0.083	-0.083	0.000	0.000	0.000	0.000
26	A	72	ARG	1	0.758	0.845	32.506	0.088	0.088	0.000	0.000	0.000	0.000
27	A	73	GLN	0	0.001	-0.003	37.918	0.003	0.003	0.000	0.000	0.000	0.000
28	A	74	THR	0	0.022	0.004	39.228	0.004	0.004	0.000	0.000	0.000	0.000
29	A	75	ALA	0	-0.020	0.007	40.612	0.004	0.004	0.000	0.000	0.000	0.000
30	A	76	TYR	0	-0.021	-0.006	42.328	0.004	0.004	0.000	0.000	0.000	0.000
31	A	77	GLU	-1	-0.717	-0.851	43.856	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	78	THR	0	-0.054	-0.037	44.428	0.003	0.003	0.000	0.000	0.000	0.000
33	A	79	ARG	1	0.927	0.960	43.508	0.050	0.050	0.000	0.000	0.000	0.000
34	A	80	LEU	0	0.008	0.020	48.306	0.002	0.002	0.000	0.000	0.000	0.000
35	A	81	ALA	0	0.002	-0.009	49.639	0.002	0.002	0.000	0.000	0.000	0.000
36	A	82	ALA	0	0.009	0.006	51.388	0.002	0.002	0.000	0.000	0.000	0.000
37	A	83	GLN	0	-0.075	-0.041	52.656	0.000	0.000	0.000	0.000	0.000	0.000
38	A	84	ARG	1	0.878	0.928	51.130	0.038	0.038	0.000	0.000	0.000	0.000
39	A	85	SER	0	-0.053	-0.057	55.825	0.002	0.002	0.000	0.000	0.000	0.000
40	A	86	ALA	0	-0.039	-0.026	57.587	0.001	0.001	0.000	0.000	0.000	0.000
41	A	87	ALA	0	0.024	0.014	58.817	0.001	0.001	0.000	0.000	0.000	0.000
42	A	88	ALA	0	-0.003	0.012	60.040	0.001	0.001	0.000	0.000	0.000	0.000
43	A	89	PHE	0	-0.012	-0.015	60.223	0.001	0.001	0.000	0.000	0.000	0.000
44	A	90	SER	0	-0.078	-0.044	63.342	0.001	0.001	0.000	0.000	0.000	0.000
45	A	91	GLY	0	-0.023	-0.018	65.059	0.000	0.000	0.000	0.000	0.000	0.000
46	A	92	GLY	0	-0.029	0.065	64.500	0.000	0.000	0.000	0.000	0.000	0.000
47	A	93	GLU	-1	-0.864	-0.969	58.299	-0.028	-0.028	0.000	0.000	0.000	0.000
48	A	94	PRO	0	0.020	-0.009	60.308	0.000	0.000	0.000	0.000	0.000	0.000
49	A	95	PRO	0	0.020	0.013	57.446	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	96	GLN	0	-0.159	-0.102	54.171	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	97	ALA	0	-0.014	-0.008	52.713	0.000	0.000	0.000	0.000	0.000	0.000
52	A	98	ARG	1	0.718	0.828	45.664	0.045	0.045	0.000	0.000	0.000	0.000
53	A	99	ARG	1	0.953	0.973	46.086	0.038	0.038	0.000	0.000	0.000	0.000
54	A	100	GLU	-1	-0.867	-0.922	41.562	-0.056	-0.056	0.000	0.000	0.000	0.000
55	A	101	ALA	0	0.006	0.000	40.841	0.001	0.001	0.000	0.000	0.000	0.000
56	A	102	PRO	0	0.009	-0.004	35.484	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	103	GLY	0	-0.033	0.010	35.496	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	104	ALA	0	0.046	0.000	36.605	0.003	0.003	0.000	0.000	0.000	0.000
59	A	105	GLU	-1	-0.883	-0.952	34.228	-0.082	-0.082	0.000	0.000	0.000	0.000
60	A	106	LEU	0	-0.050	-0.062	32.880	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	107	ASP	-1	-0.933	-0.962	32.259	-0.080	-0.080	0.000	0.000	0.000	0.000
62	A	108	GLU	-1	-0.870	-0.892	29.685	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	109	ALA	0	0.000	-0.004	28.955	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	110	ARG	1	0.820	0.898	27.675	0.086	0.086	0.000	0.000	0.000	0.000
65	A	111	ASN	0	-0.006	-0.027	27.003	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	112	ALA	0	0.055	0.033	23.570	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	113	GLN	0	-0.010	-0.009	22.112	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	114	THR	0	0.006	-0.003	21.895	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	115	VAL	0	-0.027	-0.022	20.191	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	116	SER	0	-0.001	-0.023	17.916	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	117	ALA	0	0.032	0.009	16.816	-0.040	-0.040	0.000	0.000	0.000	0.000
72	A	118	ARG	1	0.969	0.990	17.193	0.138	0.138	0.000	0.000	0.000	0.000
73	A	119	LEU	0	-0.018	-0.004	14.623	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	120	PHE	0	0.045	0.034	11.193	-0.043	-0.043	0.000	0.000	0.000	0.000
75	A	121	GLU	-1	-0.856	-0.940	12.202	-0.308	-0.308	0.000	0.000	0.000	0.000
76	A	122	GLY	0	0.011	0.009	12.985	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	123	ASN	0	-0.052	-0.047	8.756	0.019	0.019	0.000	0.000	0.000	0.000
78	A	124	LEU	0	-0.001	0.012	7.978	-0.155	-0.155	0.000	0.000	0.000	0.000
79	A	125	LYS	1	0.912	0.961	9.344	0.240	0.240	0.000	0.000	0.000	0.000
80	A	126	GLY	0	-0.037	-0.015	6.935	0.069	0.069	0.000	0.000	0.000	0.000
81	A	127	VAL	0	-0.056	-0.042	4.278	-0.264	-0.055	-0.001	-0.022	-0.186	0.000
82	A	128	ALA	0	0.006	0.015	5.363	-0.109	-0.019	-0.001	0.000	-0.089	0.000
83	A	129	GLN	0	-0.058	-0.029	6.781	0.106	0.106	0.000	0.000	0.000	0.000
84	A	130	SER	0	-0.122	-0.038	2.559	-0.837	-0.342	1.052	-0.454	-1.094	-0.001
85	A	131	GLY	0	0.052	0.015	4.574	-0.077	-0.030	-0.001	-0.016	-0.030	0.000
86	A	132	HIS	0	-0.041	-0.019	3.492	-0.128	0.252	0.008	-0.080	-0.307	0.000
87	A	133	ALA	0	0.002	-0.003	5.542	0.033	0.033	0.000	0.000	0.000	0.000
88	A	134	MET	0	-0.047	-0.009	8.740	0.046	0.046	0.000	0.000	0.000	0.000
89	A	135	SER	0	0.092	0.057	9.858	0.029	0.029	0.000	0.000	0.000	0.000
90	A	136	ALA	0	0.033	0.003	12.792	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	137	GLU	-1	-0.875	-0.949	15.779	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	138	GLN	0	-0.008	-0.006	9.413	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	139	LYS	1	0.819	0.906	12.438	0.151	0.151	0.000	0.000	0.000	0.000
94	A	140	GLN	0	0.005	-0.009	15.241	0.002	0.002	0.000	0.000	0.000	0.000
95	A	141	ALA	0	0.027	0.021	15.711	0.005	0.005	0.000	0.000	0.000	0.000
96	A	142	LEU	0	-0.021	0.005	12.955	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	143	GLN	0	0.046	0.006	16.120	0.005	0.005	0.000	0.000	0.000	0.000
98	A	144	SER	0	-0.058	-0.020	19.444	0.012	0.012	0.000	0.000	0.000	0.000
99	A	145	GLY	0	0.031	-0.005	18.945	0.005	0.005	0.000	0.000	0.000	0.000
100	A	146	LEU	0	-0.046	-0.044	17.641	0.001	0.001	0.000	0.000	0.000	0.000
101	A	147	ASP	-1	-0.872	-0.934	20.799	-0.103	-0.103	0.000	0.000	0.000	0.000
102	A	148	ASP	-1	-0.929	-0.970	23.484	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	149	VAL	0	-0.096	-0.041	20.819	0.003	0.003	0.000	0.000	0.000	0.000
104	A	150	PHE	0	-0.056	-0.029	21.705	0.004	0.004	0.000	0.000	0.000	0.000
105	A	151	ALA	0	0.022	0.034	26.450	0.008	0.008	0.000	0.000	0.000	0.000
106	A	152	ASP	-1	-0.925	-0.967	28.825	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	153	ALA	0	-0.037	-0.004	29.501	0.003	0.003	0.000	0.000	0.000	0.000
108	A	154	PRO	0	-0.008	-0.020	31.457	0.002	0.002	0.000	0.000	0.000	0.000
109	A	155	PRO	0	0.050	0.026	32.394	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	156	GLN	0	-0.063	-0.021	31.369	0.000	0.000	0.000	0.000	0.000	0.000
111	A	157	ALA	0	0.030	0.017	28.940	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	158	ARG	1	0.932	0.952	27.845	0.073	0.073	0.000	0.000	0.000	0.000
113	A	159	SER	0	-0.063	-0.035	27.980	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	160	ALA	0	-0.032	-0.019	26.161	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	161	GLY	0	0.034	0.011	23.557	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	162	ALA	0	-0.006	0.013	23.980	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	163	PRO	0	-0.005	-0.001	22.506	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	164	MET	0	0.024	0.010	16.867	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	165	LEU	0	0.017	0.017	19.779	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	166	TYR	0	-0.023	-0.005	22.313	0.009	0.009	0.000	0.000	0.000	0.000
121	A	167	SER	0	-0.005	-0.022	17.723	0.004	0.004	0.000	0.000	0.000	0.000
122	A	168	ALA	0	-0.020	0.001	18.065	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	169	ASN	0	0.017	-0.017	19.123	0.006	0.006	0.000	0.000	0.000	0.000
124	A	170	ALA	0	-0.017	0.014	20.126	0.010	0.010	0.000	0.000	0.000	0.000
125	A	171	ALA	0	-0.003	-0.011	15.773	0.013	0.013	0.000	0.000	0.000	0.000
126	A	172	ALA	0	-0.035	-0.008	17.485	0.005	0.005	0.000	0.000	0.000	0.000
127	A	173	GLY	0	-0.028	-0.013	18.967	0.012	0.012	0.000	0.000	0.000	0.000
128	A	174	GLN	0	-0.088	-0.029	21.526	0.007	0.007	0.000	0.000	0.000	0.000
129	A	175	GLY	0	-0.015	-0.007	19.546	0.010	0.010	0.000	0.000	0.000	0.000
130	A	176	MET	0	-0.050	-0.021	16.902	0.009	0.009	0.000	0.000	0.000	0.000
131	A	177	ALA	0	0.022	0.014	14.601	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	178	ASP	-1	-0.745	-0.876	10.091	-0.263	-0.263	0.000	0.000	0.000	0.000
133	A	179	SER	0	0.002	0.007	10.301	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	180	ASP	-1	-0.862	-0.945	11.277	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	181	LEU	0	-0.057	-0.027	12.803	0.005	0.005	0.000	0.000	0.000	0.000
136	A	182	TRP	0	0.034	-0.009	8.137	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	183	ASP	-1	-0.835	-0.906	11.478	-0.292	-0.292	0.000	0.000	0.000	0.000
138	A	184	MET	0	-0.035	0.013	13.706	0.015	0.015	0.000	0.000	0.000	0.000
139	A	185	ILE	0	0.008	-0.013	12.622	0.018	0.018	0.000	0.000	0.000	0.000
140	A	186	SER	0	-0.086	-0.068	12.539	0.013	0.013	0.000	0.000	0.000	0.000
141	A	187	ASP	-1	-0.842	-0.908	14.404	-0.166	-0.166	0.000	0.000	0.000	0.000
142	A	188	GLN	0	-0.011	-0.025	17.967	0.024	0.024	0.000	0.000	0.000	0.000
143	A	189	ILE	0	0.049	0.041	15.549	0.017	0.017	0.000	0.000	0.000	0.000
144	A	190	GLY	0	0.114	0.066	18.511	0.014	0.014	0.000	0.000	0.000	0.000
145	A	191	LYS	1	0.825	0.904	20.430	0.176	0.176	0.000	0.000	0.000	0.000
146	A	192	ILE	0	-0.035	-0.006	20.551	0.017	0.017	0.000	0.000	0.000	0.000
147	A	193	LYS	1	0.912	0.961	21.711	0.174	0.174	0.000	0.000	0.000	0.000
148	A	194	ASP	-1	-0.906	-0.962	23.727	-0.137	-0.137	0.000	0.000	0.000	0.000
149	A	195	ASN	0	-0.135	-0.075	26.015	0.018	0.018	0.000	0.000	0.000	0.000
150	A	196	TYR	0	-0.036	-0.024	26.753	0.007	0.007	0.000	0.000	0.000	0.000
151	A	197	LEU	0	0.010	0.007	24.538	0.007	0.007	0.000	0.000	0.000	0.000
152	A	198	GLY	0	0.038	0.022	27.502	0.005	0.005	0.000	0.000	0.000	0.000
153	A	199	VAL	0	-0.022	0.000	28.977	0.008	0.008	0.000	0.000	0.000	0.000
154	A	200	TYR	0	-0.020	-0.027	31.273	0.008	0.008	0.000	0.000	0.000	0.000
155	A	201	GLU	-1	-0.756	-0.828	28.472	-0.118	-0.118	0.000	0.000	0.000	0.000
156	A	202	ASN	0	-0.030	-0.004	32.348	0.005	0.005	0.000	0.000	0.000	0.000
157	A	203	VAL	0	-0.027	-0.011	34.614	0.005	0.005	0.000	0.000	0.000	0.000
158	A	204	VAL	0	-0.009	-0.011	35.739	0.005	0.005	0.000	0.000	0.000	0.000
159	A	205	GLY	0	0.043	0.039	36.313	0.003	0.003	0.000	0.000	0.000	0.000
160	A	206	GLN	0	-0.053	-0.051	37.637	0.005	0.005	0.000	0.000	0.000	0.000
161	A	207	TYR	0	-0.013	-0.017	40.171	0.004	0.004	0.000	0.000	0.000	0.000
162	A	208	THR	0	0.009	-0.011	39.621	0.005	0.005	0.000	0.000	0.000	0.000
163	A	209	ASP	-1	-0.828	-0.900	41.586	-0.056	-0.056	0.000	0.000	0.000	0.000
164	A	210	PHE	0	-0.034	-0.011	43.857	0.003	0.003	0.000	0.000	0.000	0.000
165	A	211	TYR	0	-0.003	-0.017	45.193	0.003	0.003	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.876	0.938	41.349	0.059	0.059	0.000	0.000	0.000	0.000
167	A	213	ALA	0	0.021	0.007	47.116	0.002	0.002	0.000	0.000	0.000	0.000
168	A	214	PHE	0	0.030	-0.006	49.799	0.002	0.002	0.000	0.000	0.000	0.000
169	A	215	SER	0	0.029	0.015	49.928	0.003	0.003	0.000	0.000	0.000	0.000
170	A	216	ASP	-1	-0.782	-0.873	50.290	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	217	ILE	0	-0.027	-0.010	53.102	0.002	0.002	0.000	0.000	0.000	0.000
172	A	218	LEU	0	-0.030	-0.005	53.622	0.001	0.001	0.000	0.000	0.000	0.000
173	A	219	SER	0	-0.001	-0.012	54.575	0.001	0.001	0.000	0.000	0.000	0.000
174	A	220	GLN	0	-0.036	-0.020	56.361	0.002	0.002	0.000	0.000	0.000	0.000
175	A	221	MET	0	-0.028	-0.007	58.841	0.001	0.001	0.000	0.000	0.000	0.000
176	A	222	ALA	0	0.053	0.030	60.912	0.001	0.001	0.000	0.000	0.000	0.000
177	A	223	ASN	0	-0.106	-0.044	62.506	0.000	0.000	0.000	0.000	0.000	0.000
178	A	224	TRP	0	-0.024	-0.011	60.055	0.000	0.000	0.000	0.000	0.000	0.000
179	A	225	ILE	0	-0.002	0.015	65.078	0.001	0.001	0.000	0.000	0.000	0.000
180	A	235	LYS	1	0.772	0.872	71.886	0.018	0.018	0.000	0.000	0.000	0.000
181	A	236	LEU	0	-0.014	-0.008	66.551	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	237	ASN	0	0.062	0.048	67.406	0.000	0.000	0.000	0.000	0.000	0.000
183	A	238	VAL	0	0.007	-0.012	66.949	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	239	ASP	-1	-0.868	-0.932	66.590	-0.023	-0.023	0.000	0.000	0.000	0.000
185	A	240	ALA	0	0.018	0.008	64.425	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	241	LEU	0	-0.011	-0.008	61.046	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	242	LYS	1	0.864	0.915	61.379	0.024	0.024	0.000	0.000	0.000	0.000
188	A	243	ALA	0	0.008	0.016	62.025	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	244	ALA	0	-0.014	-0.004	58.175	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	245	LEU	0	0.004	0.004	56.858	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	246	GLU	-1	-0.827	-0.906	56.654	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	247	LYS	1	0.857	0.918	54.885	0.033	0.033	0.000	0.000	0.000	0.000
193	A	248	LEU	0	-0.040	0.006	50.167	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	249	LYS	1	0.859	0.894	52.173	0.032	0.032	0.000	0.000	0.000	0.000
195	A	250	LYS	1	0.864	0.928	52.865	0.031	0.031	0.000	0.000	0.000	0.000
196	A	251	ASP	-1	-0.867	-0.935	50.476	-0.038	-0.038	0.000	0.000	0.000	0.000
197	A	252	PHE	0	0.000	0.004	45.006	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	253	SER	0	0.045	0.004	49.018	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	254	LEU	0	-0.065	-0.003	46.182	0.001	0.001	0.000	0.000	0.000	0.000
200	A	255	GLY	0	0.024	0.001	49.889	0.001	0.001	0.000	0.000	0.000	0.000
201	A	256	ASP	-1	-0.869	-0.940	53.098	-0.031	-0.031	0.000	0.000	0.000	0.000
202	A	257	ASN	0	-0.058	-0.032	52.104	0.002	0.002	0.000	0.000	0.000	0.000
203	A	258	LEU	0	-0.067	-0.027	49.535	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	259	ASP	-1	-0.795	-0.925	47.451	-0.040	-0.040	0.000	0.000	0.000	0.000
205	A	260	ASN	0	-0.074	-0.038	46.753	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	261	LYS	1	0.911	0.940	40.858	0.053	0.053	0.000	0.000	0.000	0.000
207	A	262	LYS	1	0.871	0.950	42.828	0.041	0.041	0.000	0.000	0.000	0.000
208	A	263	ALA	0	-0.010	0.022	44.444	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	264	VAL	0	-0.029	-0.010	39.805	0.000	0.000	0.000	0.000	0.000	0.000
210	A	265	LEU	0	-0.020	-0.009	39.808	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	266	PHE	0	-0.005	0.021	34.028	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	267	PRO	0	0.038	0.008	34.873	0.004	0.004	0.000	0.000	0.000	0.000
213	A	268	ALA	0	0.070	0.015	33.131	0.003	0.003	0.000	0.000	0.000	0.000
214	A	269	GLN	0	-0.032	-0.017	35.091	0.005	0.005	0.000	0.000	0.000	0.000
215	A	270	SER	0	0.029	0.014	36.254	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	271	LYS	1	0.905	0.938	37.291	0.056	0.056	0.000	0.000	0.000	0.000
217	A	272	ASP	-1	-0.851	-0.930	39.174	-0.051	-0.051	0.000	0.000	0.000	0.000
218	A	273	GLY	0	-0.009	0.011	39.647	0.002	0.002	0.000	0.000	0.000	0.000
219	A	274	GLY	0	-0.004	-0.006	40.632	0.001	0.001	0.000	0.000	0.000	0.000
220	A	275	ILE	0	-0.029	0.009	40.962	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	276	GLN	0	-0.015	-0.004	35.246	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	277	GLY	0	0.012	0.008	38.955	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	278	GLY	0	0.010	-0.005	38.002	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	279	SER	0	-0.013	-0.048	38.514	0.004	0.004	0.000	0.000	0.000	0.000
225	A	280	GLU	-1	-0.801	-0.905	40.406	-0.044	-0.044	0.000	0.000	0.000	0.000
226	A	281	SER	0	-0.020	-0.012	39.899	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	282	ASP	-1	-0.807	-0.879	35.707	-0.070	-0.070	0.000	0.000	0.000	0.000
228	A	283	ALA	0	0.035	0.031	38.191	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	284	ARG	1	0.827	0.882	40.569	0.044	0.044	0.000	0.000	0.000	0.000
230	A	285	LYS	1	0.821	0.906	35.469	0.070	0.070	0.000	0.000	0.000	0.000
231	A	286	TRP	0	0.063	0.025	31.630	0.000	0.000	0.000	0.000	0.000	0.000
232	A	287	ALA	0	-0.006	0.004	38.172	0.000	0.000	0.000	0.000	0.000	0.000
233	A	288	LYS	1	0.859	0.923	40.985	0.050	0.050	0.000	0.000	0.000	0.000
234	A	289	GLU	-1	-0.767	-0.876	34.161	-0.081	-0.081	0.000	0.000	0.000	0.000
235	A	290	MET	0	0.018	0.010	37.847	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	291	GLY	0	-0.064	-0.025	39.737	0.001	0.001	0.000	0.000	0.000	0.000
237	A	292	LEU	0	-0.004	0.002	42.496	0.002	0.002	0.000	0.000	0.000	0.000
238	A	293	PRO	0	0.011	0.018	45.246	0.000	0.000	0.000	0.000	0.000	0.000
239	A	294	ASP	-1	-0.779	-0.896	46.339	-0.047	-0.047	0.000	0.000	0.000	0.000
240	A	295	ALA	0	-0.051	-0.026	48.335	0.001	0.001	0.000	0.000	0.000	0.000
241	A	296	PRO	0	0.031	0.028	52.156	0.000	0.000	0.000	0.000	0.000	0.000
242	A	297	PRO	0	0.030	0.034	53.529	0.001	0.001	0.000	0.000	0.000	0.000
243	A	298	PRO	0	-0.042	-0.046	56.601	0.000	0.000	0.000	0.000	0.000	0.000
244	A	299	GLY	0	-0.016	0.008	56.560	0.000	0.000	0.000	0.000	0.000	0.000
245	A	300	PHE	0	0.030	0.003	49.943	0.000	0.000	0.000	0.000	0.000	0.000
246	A	301	SER	0	-0.009	0.006	49.154	0.000	0.000	0.000	0.000	0.000	0.000
247	A	302	CYS	0	-0.020	-0.013	45.277	0.001	0.001	0.000	0.000	0.000	0.000
248	A	303	VAL	0	-0.034	0.010	43.789	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	304	GLN	0	-0.020	-0.026	45.898	0.003	0.003	0.000	0.000	0.000	0.000
250	A	305	LYS	1	0.937	0.985	46.019	0.037	0.037	0.000	0.000	0.000	0.000
251	A	306	ALA	0	0.074	0.039	44.942	0.001	0.001	0.000	0.000	0.000	0.000
252	A	307	ALA	0	-0.030	-0.018	47.038	0.001	0.001	0.000	0.000	0.000	0.000
253	A	308	ASP	-1	-0.805	-0.903	41.635	-0.053	-0.053	0.000	0.000	0.000	0.000
254	A	309	GLY	0	-0.073	-0.020	45.198	0.001	0.001	0.000	0.000	0.000	0.000
255	A	310	ASN	0	-0.105	-0.076	41.357	0.001	0.001	0.000	0.000	0.000	0.000
256	A	311	TRP	0	-0.010	-0.020	42.244	0.002	0.002	0.000	0.000	0.000	0.000
257	A	312	VAL	0	0.020	0.030	41.206	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	313	VAL	0	-0.044	-0.013	40.251	0.002	0.002	0.000	0.000	0.000	0.000
259	A	314	VAL	0	-0.007	-0.011	42.381	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	315	VAL	0	0.044	0.026	44.492	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	316	ASP	-1	-0.859	-0.934	46.047	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	317	MET	0	0.018	0.031	48.424	0.000	0.000	0.000	0.000	0.000	0.000
263	A	318	THR	0	-0.021	-0.020	51.766	0.002	0.002	0.000	0.000	0.000	0.000
264	A	319	PRO	0	0.034	0.026	50.982	0.002	0.002	0.000	0.000	0.000	0.000
265	A	320	ILE	0	0.031	-0.007	52.111	0.001	0.001	0.000	0.000	0.000	0.000
266	A	321	ASP	-1	-0.789	-0.884	55.387	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	322	THR	0	-0.052	-0.031	57.293	0.002	0.002	0.000	0.000	0.000	0.000
268	A	323	MET	0	-0.022	0.021	54.871	0.001	0.001	0.000	0.000	0.000	0.000
269	A	324	ILE	0	-0.029	-0.010	57.609	0.001	0.001	0.000	0.000	0.000	0.000
270	A	325	ARG	1	0.882	0.949	59.420	0.030	0.030	0.000	0.000	0.000	0.000
271	A	326	ASP	-1	-0.901	-0.953	62.458	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	327	VAL	0	-0.052	-0.030	62.391	0.001	0.001	0.000	0.000	0.000	0.000
273	A	328	GLY	0	0.006	-0.009	65.239	0.001	0.001	0.000	0.000	0.000	0.000
274	A	329	ALA	0	0.012	0.051	67.335	0.001	0.001	0.000	0.000	0.000	0.000
275	A	330	LEU	0	-0.110	-0.057	67.676	0.001	0.001	0.000	0.000	0.000	0.000
276	A	331	GLY	0	0.005	-0.081	70.647	0.000	0.000	0.000	0.000	0.000	0.000
277	A	332	SER	0	-0.043	0.022	71.268	0.000	0.000	0.000	0.000	0.000	0.000
278	A	333	GLY	0	0.012	0.026	71.611	0.000	0.000	0.000	0.000	0.000	0.000
279	A	334	THR	0	-0.023	-0.029	71.007	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	335	GLU	-1	-0.925	-0.957	72.065	-0.019	-0.019	0.000	0.000	0.000	0.000
281	A	336	LEU	0	-0.003	0.017	71.794	0.001	0.001	0.000	0.000	0.000	0.000
282	A	337	GLU	-1	-0.820	-0.914	73.575	-0.018	-0.018	0.000	0.000	0.000	0.000
283	A	338	LEU	0	0.002	0.001	69.860	0.000	0.000	0.000	0.000	0.000	0.000
284	A	339	ASP	-1	-0.786	-0.883	74.340	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	340	ASN	0	0.015	-0.010	72.513	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	341	ALA	0	-0.001	-0.008	72.981	0.000	0.000	0.000	0.000	0.000	0.000
287	A	342	LYS	1	0.886	0.935	71.934	0.018	0.018	0.000	0.000	0.000	0.000
288	A	343	PHE	0	0.077	0.034	66.665	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	344	GLN	0	-0.034	-0.028	67.538	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	345	ALA	0	-0.027	0.008	67.368	0.000	0.000	0.000	0.000	0.000	0.000
291	A	346	TRP	0	0.026	0.020	63.261	0.000	0.000	0.000	0.000	0.000	0.000
292	A	347	GLN	0	0.019	0.021	63.023	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	348	SER	0	0.004	-0.020	62.091	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	349	GLY	0	0.000	0.004	61.421	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	350	PHE	0	-0.030	-0.015	57.807	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	351	LYS	1	0.922	0.945	57.717	0.028	0.028	0.000	0.000	0.000	0.000
297	A	352	ALA	0	-0.008	0.006	56.442	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	353	GLN	0	-0.010	-0.012	55.301	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	354	GLU	-1	-0.766	-0.852	53.394	-0.034	-0.034	0.000	0.000	0.000	0.000
300	A	355	GLU	-1	-0.874	-0.923	51.751	-0.039	-0.039	0.000	0.000	0.000	0.000
301	A	356	ASN	0	-0.001	0.015	50.489	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	357	LEU	0	0.024	0.014	49.001	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	358	LYS	1	0.856	0.921	47.284	0.034	0.034	0.000	0.000	0.000	0.000
304	A	359	ASN	0	-0.030	-0.033	46.040	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	360	THR	0	-0.003	0.017	44.140	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	361	LEU	0	0.041	0.032	41.909	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	362	GLN	0	0.012	0.014	41.138	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	363	THR	0	0.002	-0.003	40.223	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	364	LEU	0	-0.021	-0.020	38.901	-0.004	-0.004	0.000	0.000	0.000	0.000
310	A	365	THR	0	0.002	-0.008	36.810	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	366	GLN	0	-0.071	-0.031	35.317	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	367	LYS	1	0.794	0.884	35.100	0.060	0.060	0.000	0.000	0.000	0.000
313	A	368	TYR	0	-0.010	-0.021	29.245	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	369	SER	0	0.058	0.036	31.089	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	370	ASN	0	0.025	0.026	30.126	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	371	ALA	0	0.049	0.034	29.184	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	372	ASN	0	-0.063	-0.044	26.885	-0.013	-0.013	0.000	0.000	0.000	0.000
318	A	373	SER	0	-0.084	-0.063	25.586	-0.011	-0.011	0.000	0.000	0.000	0.000
319	A	374	LEU	0	-0.010	0.008	24.189	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	375	PHE	0	0.030	0.014	19.820	-0.013	-0.013	0.000	0.000	0.000	0.000
321	A	376	ASP	-1	-0.757	-0.853	20.897	-0.204	-0.204	0.000	0.000	0.000	0.000
322	A	377	ASN	0	-0.019	-0.020	20.268	-0.024	-0.024	0.000	0.000	0.000	0.000
323	A	378	LEU	0	0.023	0.025	18.392	-0.013	-0.013	0.000	0.000	0.000	0.000
324	A	379	VAL	0	-0.005	-0.004	15.603	-0.030	-0.030	0.000	0.000	0.000	0.000
325	A	380	LYS	1	0.861	0.905	15.538	0.143	0.143	0.000	0.000	0.000	0.000
326	A	381	VAL	0	0.045	0.051	15.650	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	382	LEU	0	-0.016	-0.021	13.019	-0.029	-0.029	0.000	0.000	0.000	0.000
328	A	383	SER	0	0.004	0.001	11.413	-0.135	-0.135	0.000	0.000	0.000	0.000
329	A	384	SER	0	-0.052	-0.025	11.600	-0.037	-0.037	0.000	0.000	0.000	0.000
330	A	385	THR	0	-0.029	-0.014	10.300	0.013	0.013	0.000	0.000	0.000	0.000
331	A	386	ILE	0	0.017	0.009	6.434	-0.040	-0.040	0.000	0.000	0.000	0.000
332	A	387	SER	0	-0.044	-0.029	7.109	-0.224	-0.224	0.000	0.000	0.000	0.000
333	A	388	SER	0	0.013	0.016	8.313	0.061	0.061	0.000	0.000	0.000	0.000
334	A	389	CYS	0	-0.071	-0.032	5.792	0.126	0.126	0.000	0.000	0.000	0.000
335	A	390	LEU	0	-0.024	-0.021	3.117	-0.567	-0.020	0.028	-0.141	-0.434	-0.001
336	A	391	GLU	-1	-0.950	-0.932	4.864	0.427	0.480	-0.001	-0.002	-0.050	0.000
337	A	392	THR	0	-0.064	-0.033	6.160	-0.125	-0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:47:PRO)