FMO DATABASE

FMODB ID: QVYMY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4626339.352014
FMO2-HF: Nuclear repulsion	4499120.234575
FMO2-HF: Total energy	-127219.11744
FMO2-MP2: Total energy	-127589.298506

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.
-4.17	2.895	3.403	-3.489	-6.976	0.001

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 : 0.093 / q_NPA : 0.047

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	0.042	0.020	2.118	-4.280	0.261	2.800	-2.748	-4.593	0.004
4	A	50	ALA	0	0.025	0.016	3.953	0.721	1.198	0.001	-0.132	-0.346	0.000
5	A	51	ALA	0	-0.026	-0.013	5.970	0.475	0.475	0.000	0.000	0.000	0.000
6	A	52	ALA	0	0.035	0.009	7.000	0.259	0.259	0.000	0.000	0.000	0.000
7	A	53	ARG	1	0.929	0.957	7.937	0.584	0.584	0.000	0.000	0.000	0.000
8	A	54	ALA	0	-0.007	0.008	9.798	0.136	0.136	0.000	0.000	0.000	0.000
9	A	55	LYS	1	0.829	0.884	11.697	0.450	0.450	0.000	0.000	0.000	0.000
10	A	56	ALA	0	0.010	0.023	12.451	0.069	0.069	0.000	0.000	0.000	0.000
11	A	57	ASP	-1	-0.820	-0.906	14.051	-0.263	-0.263	0.000	0.000	0.000	0.000
12	A	58	GLU	-1	-0.893	-0.919	15.276	-0.274	-0.274	0.000	0.000	0.000	0.000
13	A	59	LEU	0	0.011	0.017	17.034	0.034	0.034	0.000	0.000	0.000	0.000
14	A	60	GLY	0	0.035	0.011	18.255	0.027	0.027	0.000	0.000	0.000	0.000
15	A	61	GLN	0	-0.104	-0.064	18.948	0.041	0.041	0.000	0.000	0.000	0.000
16	A	62	ALA	0	0.024	0.020	21.686	0.017	0.017	0.000	0.000	0.000	0.000
17	A	63	ALA	0	0.015	0.008	22.784	0.014	0.014	0.000	0.000	0.000	0.000
18	A	64	ARG	1	0.877	0.942	20.149	0.172	0.172	0.000	0.000	0.000	0.000
19	A	65	GLU	-1	-0.805	-0.866	26.093	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	66	VAL	0	0.003	0.008	27.254	0.009	0.009	0.000	0.000	0.000	0.000
21	A	67	ARG	1	0.802	0.893	28.650	0.092	0.092	0.000	0.000	0.000	0.000
22	A	68	ALA	0	0.027	0.017	30.427	0.007	0.007	0.000	0.000	0.000	0.000
23	A	69	SER	0	-0.025	-0.039	31.912	0.008	0.008	0.000	0.000	0.000	0.000
24	A	70	VAL	0	-0.017	-0.001	32.809	0.005	0.005	0.000	0.000	0.000	0.000
25	A	71	GLU	-1	-0.819	-0.884	33.165	-0.070	-0.070	0.000	0.000	0.000	0.000
26	A	72	ARG	1	0.748	0.852	32.404	0.077	0.077	0.000	0.000	0.000	0.000
27	A	73	GLN	0	0.061	0.034	37.880	0.003	0.003	0.000	0.000	0.000	0.000
28	A	74	THR	0	0.025	-0.002	39.307	0.004	0.004	0.000	0.000	0.000	0.000
29	A	75	ALA	0	-0.024	0.001	40.594	0.004	0.004	0.000	0.000	0.000	0.000
30	A	76	TYR	0	-0.048	-0.008	42.319	0.003	0.003	0.000	0.000	0.000	0.000
31	A	77	GLU	-1	-0.695	-0.848	43.984	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	78	THR	0	-0.035	-0.030	44.467	0.002	0.002	0.000	0.000	0.000	0.000
33	A	79	ARG	1	0.871	0.936	43.192	0.042	0.042	0.000	0.000	0.000	0.000
34	A	80	LEU	0	0.021	0.019	48.397	0.002	0.002	0.000	0.000	0.000	0.000
35	A	81	ALA	0	0.026	0.012	49.768	0.002	0.002	0.000	0.000	0.000	0.000
36	A	82	ALA	0	0.001	0.003	51.554	0.001	0.001	0.000	0.000	0.000	0.000
37	A	83	GLN	0	-0.034	-0.034	52.977	0.000	0.000	0.000	0.000	0.000	0.000
38	A	84	ARG	1	0.820	0.910	50.968	0.033	0.033	0.000	0.000	0.000	0.000
39	A	85	SER	0	0.003	-0.027	55.761	0.002	0.002	0.000	0.000	0.000	0.000
40	A	86	ALA	0	-0.040	-0.017	57.468	0.001	0.001	0.000	0.000	0.000	0.000
41	A	87	ALA	0	0.014	0.014	58.768	0.001	0.001	0.000	0.000	0.000	0.000
42	A	88	ALA	0	-0.019	-0.010	60.034	0.001	0.001	0.000	0.000	0.000	0.000
43	A	89	PHE	0	-0.036	-0.026	59.885	0.001	0.001	0.000	0.000	0.000	0.000
44	A	90	SER	0	-0.047	-0.034	62.570	0.001	0.001	0.000	0.000	0.000	0.000
45	A	91	GLY	0	-0.022	0.000	64.759	0.001	0.001	0.000	0.000	0.000	0.000
46	A	92	GLY	0	-0.028	-0.008	64.918	0.000	0.000	0.000	0.000	0.000	0.000
47	A	93	GLU	-1	-0.886	-0.926	57.923	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	94	PRO	0	0.039	0.006	59.690	0.000	0.000	0.000	0.000	0.000	0.000
49	A	95	PRO	0	0.015	0.018	57.268	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	96	GLN	0	-0.105	-0.093	53.844	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	97	ALA	0	0.008	0.022	53.139	0.000	0.000	0.000	0.000	0.000	0.000
52	A	98	ARG	1	0.701	0.815	45.400	0.038	0.038	0.000	0.000	0.000	0.000
53	A	99	ARG	1	0.924	0.958	46.135	0.033	0.033	0.000	0.000	0.000	0.000
54	A	100	GLU	-1	-0.839	-0.908	41.342	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	101	ALA	0	-0.003	-0.009	40.761	0.002	0.002	0.000	0.000	0.000	0.000
56	A	102	PRO	0	0.046	0.002	35.093	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	103	GLY	0	-0.070	-0.011	35.381	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	104	ALA	0	0.057	0.013	36.277	0.003	0.003	0.000	0.000	0.000	0.000
59	A	105	GLU	-1	-0.836	-0.917	34.206	-0.071	-0.071	0.000	0.000	0.000	0.000
60	A	106	LEU	0	-0.030	-0.029	32.663	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	107	ASP	-1	-0.884	-0.916	32.332	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	108	GLU	-1	-0.945	-0.974	29.116	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	109	ALA	0	0.002	0.008	28.571	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	110	ARG	1	0.885	0.899	27.344	0.076	0.076	0.000	0.000	0.000	0.000
65	A	111	ASN	0	-0.037	-0.016	26.911	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	112	ALA	0	0.051	0.033	23.965	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	113	GLN	0	-0.026	-0.015	22.281	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	114	THR	0	-0.027	-0.017	21.781	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	115	VAL	0	-0.050	-0.028	20.115	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	116	SER	0	0.004	-0.025	17.958	-0.019	-0.019	0.000	0.000	0.000	0.000
71	A	117	ALA	0	0.021	0.014	16.754	-0.038	-0.038	0.000	0.000	0.000	0.000
72	A	118	ARG	1	1.002	1.003	16.710	0.119	0.119	0.000	0.000	0.000	0.000
73	A	119	LEU	0	-0.038	-0.008	14.642	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	120	PHE	0	0.039	0.018	11.291	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	121	GLU	-1	-0.873	-0.953	11.987	-0.284	-0.284	0.000	0.000	0.000	0.000
76	A	122	GLY	0	0.015	0.006	12.813	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	123	ASN	0	-0.055	-0.045	8.623	0.017	0.017	0.000	0.000	0.000	0.000
78	A	124	LEU	0	-0.006	0.005	7.717	-0.148	-0.148	0.000	0.000	0.000	0.000
79	A	125	LYS	1	0.853	0.914	8.775	0.215	0.215	0.000	0.000	0.000	0.000
80	A	126	GLY	0	-0.015	-0.006	7.170	0.041	0.041	0.000	0.000	0.000	0.000
81	A	127	VAL	0	-0.048	-0.028	4.080	-0.282	-0.050	0.000	-0.032	-0.199	0.000
82	A	128	ALA	0	0.006	0.024	5.280	-0.112	-0.024	-0.001	0.000	-0.087	0.000
83	A	129	GLN	0	-0.069	-0.028	6.753	0.104	0.104	0.000	0.000	0.000	0.000
84	A	130	SER	0	-0.100	-0.052	2.781	-1.046	-0.280	0.581	-0.378	-0.969	-0.002
85	A	131	GLY	0	0.019	-0.002	4.652	-0.066	-0.012	-0.001	-0.009	-0.044	0.000
86	A	132	HIS	0	-0.036	-0.021	3.217	-0.142	0.281	0.016	-0.095	-0.344	0.000
87	A	133	ALA	0	-0.008	-0.002	5.284	-0.019	-0.016	-0.001	-0.001	0.000	0.000
88	A	134	MET	0	-0.029	-0.008	8.614	0.052	0.052	0.000	0.000	0.000	0.000
89	A	135	SER	0	0.045	0.028	9.906	0.020	0.020	0.000	0.000	0.000	0.000
90	A	136	ALA	0	0.041	0.023	13.090	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	137	GLU	-1	-0.876	-0.943	16.255	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	138	GLN	0	0.006	-0.002	9.576	-0.030	-0.030	0.000	0.000	0.000	0.000
93	A	139	LYS	1	0.810	0.887	12.299	0.114	0.114	0.000	0.000	0.000	0.000
94	A	140	GLN	0	0.005	-0.012	15.264	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	141	ALA	0	-0.014	0.010	15.993	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	142	LEU	0	0.010	0.009	12.982	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	143	GLN	0	-0.024	-0.029	16.327	0.003	0.003	0.000	0.000	0.000	0.000
98	A	144	SER	0	-0.029	-0.013	19.573	0.006	0.006	0.000	0.000	0.000	0.000
99	A	145	GLY	0	0.059	0.026	19.323	0.005	0.005	0.000	0.000	0.000	0.000
100	A	146	LEU	0	-0.049	-0.041	17.648	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	147	ASP	-1	-0.851	-0.931	21.035	-0.087	-0.087	0.000	0.000	0.000	0.000
102	A	148	ASP	-1	-0.916	-0.966	23.503	-0.084	-0.084	0.000	0.000	0.000	0.000
103	A	149	VAL	0	-0.106	-0.049	21.007	0.003	0.003	0.000	0.000	0.000	0.000
104	A	150	PHE	0	-0.034	-0.028	21.738	0.002	0.002	0.000	0.000	0.000	0.000
105	A	151	ALA	0	0.017	0.037	26.517	0.007	0.007	0.000	0.000	0.000	0.000
106	A	152	ASP	-1	-0.902	-0.955	28.954	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	153	ALA	0	-0.038	0.000	29.002	0.002	0.002	0.000	0.000	0.000	0.000
108	A	154	PRO	0	0.006	0.002	31.114	0.003	0.003	0.000	0.000	0.000	0.000
109	A	155	PRO	0	0.019	0.003	32.205	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	156	GLN	0	-0.006	0.011	30.884	0.001	0.001	0.000	0.000	0.000	0.000
111	A	157	ALA	0	0.026	0.016	28.814	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	158	ARG	1	0.873	0.918	27.761	0.061	0.061	0.000	0.000	0.000	0.000
113	A	159	SER	0	-0.070	-0.050	28.012	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	160	ALA	0	-0.036	-0.013	25.977	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	161	GLY	0	0.047	0.021	23.506	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	162	ALA	0	-0.004	0.003	23.411	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	163	PRO	0	-0.019	-0.005	22.750	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	164	MET	0	0.003	0.012	16.183	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	165	LEU	0	0.022	0.015	19.566	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	166	TYR	0	0.008	0.007	21.767	0.004	0.004	0.000	0.000	0.000	0.000
121	A	167	SER	0	-0.028	-0.036	17.574	0.002	0.002	0.000	0.000	0.000	0.000
122	A	168	ALA	0	0.012	0.012	17.605	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	169	ASN	0	-0.017	-0.019	18.630	0.007	0.007	0.000	0.000	0.000	0.000
124	A	170	ALA	0	0.007	0.007	20.197	0.009	0.009	0.000	0.000	0.000	0.000
125	A	171	ALA	0	-0.011	-0.014	15.526	0.009	0.009	0.000	0.000	0.000	0.000
126	A	172	ALA	0	-0.030	-0.010	17.496	0.008	0.008	0.000	0.000	0.000	0.000
127	A	173	GLY	0	-0.023	-0.009	19.012	0.013	0.013	0.000	0.000	0.000	0.000
128	A	174	GLN	0	-0.090	-0.030	21.488	0.004	0.004	0.000	0.000	0.000	0.000
129	A	175	GLY	0	-0.014	-0.012	19.789	0.009	0.009	0.000	0.000	0.000	0.000
130	A	176	MET	0	-0.051	-0.018	16.517	0.006	0.006	0.000	0.000	0.000	0.000
131	A	177	ALA	0	0.016	0.015	14.109	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	178	ASP	-1	-0.758	-0.875	9.440	-0.218	-0.218	0.000	0.000	0.000	0.000
133	A	179	SER	0	0.028	0.005	10.291	-0.049	-0.049	0.000	0.000	0.000	0.000
134	A	180	ASP	-1	-0.867	-0.926	11.282	-0.183	-0.183	0.000	0.000	0.000	0.000
135	A	181	LEU	0	-0.025	-0.009	12.507	0.001	0.001	0.000	0.000	0.000	0.000
136	A	182	TRP	0	0.033	-0.001	8.137	-0.056	-0.056	0.000	0.000	0.000	0.000
137	A	183	ASP	-1	-0.836	-0.916	11.094	-0.273	-0.273	0.000	0.000	0.000	0.000
138	A	184	MET	0	-0.005	0.024	13.169	0.020	0.020	0.000	0.000	0.000	0.000
139	A	185	ILE	0	0.001	-0.009	12.952	0.016	0.016	0.000	0.000	0.000	0.000
140	A	186	SER	0	-0.068	-0.051	12.337	0.017	0.017	0.000	0.000	0.000	0.000
141	A	187	ASP	-1	-0.804	-0.887	14.290	-0.157	-0.157	0.000	0.000	0.000	0.000
142	A	188	GLN	0	-0.020	-0.020	17.811	0.023	0.023	0.000	0.000	0.000	0.000
143	A	189	ILE	0	0.025	0.021	15.273	0.016	0.016	0.000	0.000	0.000	0.000
144	A	190	GLY	0	0.096	0.056	18.251	0.015	0.015	0.000	0.000	0.000	0.000
145	A	191	LYS	1	0.787	0.889	20.056	0.166	0.166	0.000	0.000	0.000	0.000
146	A	192	ILE	0	0.015	0.007	20.744	0.016	0.016	0.000	0.000	0.000	0.000
147	A	193	LYS	1	0.882	0.938	21.211	0.155	0.155	0.000	0.000	0.000	0.000
148	A	194	ASP	-1	-0.872	-0.922	23.273	-0.125	-0.125	0.000	0.000	0.000	0.000
149	A	195	ASN	0	-0.094	-0.067	25.659	0.016	0.016	0.000	0.000	0.000	0.000
150	A	196	TYR	0	-0.058	-0.046	26.814	0.006	0.006	0.000	0.000	0.000	0.000
151	A	197	LEU	0	-0.010	0.007	24.406	0.007	0.007	0.000	0.000	0.000	0.000
152	A	198	GLY	0	0.033	0.016	27.149	0.006	0.006	0.000	0.000	0.000	0.000
153	A	199	VAL	0	-0.026	0.001	28.751	0.007	0.007	0.000	0.000	0.000	0.000
154	A	200	TYR	0	-0.016	-0.030	31.144	0.008	0.008	0.000	0.000	0.000	0.000
155	A	201	GLU	-1	-0.757	-0.833	28.477	-0.103	-0.103	0.000	0.000	0.000	0.000
156	A	202	ASN	0	-0.065	-0.027	32.375	0.004	0.004	0.000	0.000	0.000	0.000
157	A	203	VAL	0	-0.023	-0.020	34.706	0.005	0.005	0.000	0.000	0.000	0.000
158	A	204	VAL	0	-0.029	-0.008	35.526	0.004	0.004	0.000	0.000	0.000	0.000
159	A	205	GLY	0	0.065	0.045	36.204	0.003	0.003	0.000	0.000	0.000	0.000
160	A	206	GLN	0	-0.048	-0.042	37.727	0.004	0.004	0.000	0.000	0.000	0.000
161	A	207	TYR	0	-0.006	-0.010	40.313	0.004	0.004	0.000	0.000	0.000	0.000
162	A	208	THR	0	-0.029	-0.025	38.977	0.004	0.004	0.000	0.000	0.000	0.000
163	A	209	ASP	-1	-0.840	-0.916	41.306	-0.049	-0.049	0.000	0.000	0.000	0.000
164	A	210	PHE	0	-0.031	-0.009	43.605	0.003	0.003	0.000	0.000	0.000	0.000
165	A	211	TYR	0	-0.001	-0.011	45.230	0.003	0.003	0.000	0.000	0.000	0.000
166	A	212	LYS	1	0.815	0.901	41.053	0.053	0.053	0.000	0.000	0.000	0.000
167	A	213	ALA	0	0.033	0.018	46.927	0.002	0.002	0.000	0.000	0.000	0.000
168	A	214	PHE	0	0.013	-0.003	49.679	0.002	0.002	0.000	0.000	0.000	0.000
169	A	215	SER	0	0.005	0.004	49.271	0.002	0.002	0.000	0.000	0.000	0.000
170	A	216	ASP	-1	-0.758	-0.862	50.116	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	217	ILE	0	-0.034	-0.004	53.068	0.002	0.002	0.000	0.000	0.000	0.000
172	A	218	LEU	0	-0.033	-0.019	53.253	0.001	0.001	0.000	0.000	0.000	0.000
173	A	219	SER	0	-0.016	-0.013	54.601	0.001	0.001	0.000	0.000	0.000	0.000
174	A	220	GLN	0	-0.043	-0.031	56.117	0.002	0.002	0.000	0.000	0.000	0.000
175	A	221	MET	0	0.003	0.018	58.725	0.001	0.001	0.000	0.000	0.000	0.000
176	A	222	ALA	0	0.060	0.024	61.044	0.001	0.001	0.000	0.000	0.000	0.000
177	A	223	ASN	0	-0.130	-0.052	62.254	0.000	0.000	0.000	0.000	0.000	0.000
178	A	224	TRP	0	-0.024	-0.016	59.657	0.000	0.000	0.000	0.000	0.000	0.000
179	A	225	ILE	0	0.019	0.031	64.980	0.001	0.001	0.000	0.000	0.000	0.000
180	A	235	LYS	1	0.736	0.824	72.139	0.016	0.016	0.000	0.000	0.000	0.000
181	A	236	LEU	0	-0.031	-0.016	66.360	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	237	ASN	0	0.010	0.017	67.452	0.000	0.000	0.000	0.000	0.000	0.000
183	A	238	VAL	0	0.016	0.000	66.828	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	239	ASP	-1	-0.858	-0.933	66.042	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	240	ALA	0	-0.012	-0.003	64.532	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	241	LEU	0	0.002	0.004	60.918	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	242	LYS	1	0.869	0.907	61.124	0.021	0.021	0.000	0.000	0.000	0.000
188	A	243	ALA	0	0.032	0.018	61.194	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	244	ALA	0	-0.008	0.002	58.256	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	245	LEU	0	-0.005	-0.003	56.525	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	246	GLU	-1	-0.820	-0.899	56.346	-0.025	-0.025	0.000	0.000	0.000	0.000
192	A	247	LYS	1	0.850	0.919	54.202	0.030	0.030	0.000	0.000	0.000	0.000
193	A	248	LEU	0	-0.005	0.003	50.220	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	249	LYS	1	0.863	0.895	51.977	0.028	0.028	0.000	0.000	0.000	0.000
195	A	250	LYS	1	0.838	0.896	52.452	0.027	0.027	0.000	0.000	0.000	0.000
196	A	251	ASP	-1	-0.836	-0.902	50.448	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	252	PHE	0	0.027	0.022	44.738	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	253	SER	0	0.019	0.013	48.168	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	254	LEU	0	-0.021	-0.010	45.857	0.000	0.000	0.000	0.000	0.000	0.000
200	A	255	GLY	0	0.016	0.012	49.524	0.001	0.001	0.000	0.000	0.000	0.000
201	A	256	ASP	-1	-0.833	-0.900	52.210	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	257	ASN	0	-0.070	-0.045	51.770	0.002	0.002	0.000	0.000	0.000	0.000
203	A	258	LEU	0	-0.061	-0.024	49.375	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	259	ASP	-1	-0.793	-0.903	47.227	-0.036	-0.036	0.000	0.000	0.000	0.000
205	A	260	ASN	0	-0.043	-0.039	46.366	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	261	LYS	1	0.876	0.925	40.670	0.048	0.048	0.000	0.000	0.000	0.000
207	A	262	LYS	1	0.799	0.894	42.414	0.037	0.037	0.000	0.000	0.000	0.000
208	A	263	ALA	0	-0.012	0.018	43.955	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	264	VAL	0	-0.039	-0.007	39.565	0.000	0.000	0.000	0.000	0.000	0.000
210	A	265	LEU	0	0.008	0.012	39.229	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	266	PHE	0	0.017	0.021	33.510	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	267	PRO	0	0.027	0.009	34.735	0.003	0.003	0.000	0.000	0.000	0.000
213	A	268	ALA	0	0.055	0.016	32.784	0.003	0.003	0.000	0.000	0.000	0.000
214	A	269	GLN	0	-0.045	-0.026	34.827	0.004	0.004	0.000	0.000	0.000	0.000
215	A	270	SER	0	0.032	0.016	35.973	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	271	LYS	1	0.886	0.926	37.111	0.052	0.052	0.000	0.000	0.000	0.000
217	A	272	ASP	-1	-0.823	-0.909	38.992	-0.047	-0.047	0.000	0.000	0.000	0.000
218	A	273	GLY	0	0.001	0.012	39.519	0.002	0.002	0.000	0.000	0.000	0.000
219	A	274	GLY	0	0.003	-0.005	40.580	0.001	0.001	0.000	0.000	0.000	0.000
220	A	275	ILE	0	-0.031	-0.008	40.634	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	276	GLN	0	-0.020	0.002	34.981	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	277	GLY	0	0.033	0.017	39.164	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	278	GLY	0	-0.003	-0.004	37.639	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	279	SER	0	-0.017	-0.050	38.029	0.004	0.004	0.000	0.000	0.000	0.000
225	A	280	GLU	-1	-0.798	-0.902	40.040	-0.039	-0.039	0.000	0.000	0.000	0.000
226	A	281	SER	0	-0.015	-0.005	39.395	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	282	ASP	-1	-0.802	-0.865	35.779	-0.063	-0.063	0.000	0.000	0.000	0.000
228	A	283	ALA	0	0.045	0.029	37.869	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	284	ARG	1	0.795	0.862	40.366	0.039	0.039	0.000	0.000	0.000	0.000
230	A	285	LYS	1	0.844	0.914	35.416	0.062	0.062	0.000	0.000	0.000	0.000
231	A	286	TRP	0	0.037	0.016	31.452	0.001	0.001	0.000	0.000	0.000	0.000
232	A	287	ALA	0	0.017	0.009	37.916	0.000	0.000	0.000	0.000	0.000	0.000
233	A	288	LYS	1	0.850	0.925	40.839	0.044	0.044	0.000	0.000	0.000	0.000
234	A	289	GLU	-1	-0.753	-0.857	33.844	-0.073	-0.073	0.000	0.000	0.000	0.000
235	A	290	MET	0	0.015	0.017	37.906	0.000	0.000	0.000	0.000	0.000	0.000
236	A	291	GLY	0	-0.057	-0.026	39.517	0.001	0.001	0.000	0.000	0.000	0.000
237	A	292	LEU	0	-0.011	-0.005	42.053	0.002	0.002	0.000	0.000	0.000	0.000
238	A	293	PRO	0	0.008	0.013	45.048	0.000	0.000	0.000	0.000	0.000	0.000
239	A	294	ASP	-1	-0.798	-0.905	46.446	-0.042	-0.042	0.000	0.000	0.000	0.000
240	A	295	ALA	0	-0.020	0.003	48.356	0.001	0.001	0.000	0.000	0.000	0.000
241	A	296	PRO	0	0.020	0.011	52.119	0.000	0.000	0.000	0.000	0.000	0.000
242	A	297	PRO	0	0.042	0.019	53.347	0.001	0.001	0.000	0.000	0.000	0.000
243	A	298	PRO	0	-0.054	-0.040	56.464	0.000	0.000	0.000	0.000	0.000	0.000
244	A	299	GLY	0	-0.016	0.010	56.087	0.000	0.000	0.000	0.000	0.000	0.000
245	A	300	PHE	0	0.004	-0.007	49.708	0.000	0.000	0.000	0.000	0.000	0.000
246	A	301	SER	0	-0.029	-0.020	48.454	0.000	0.000	0.000	0.000	0.000	0.000
247	A	302	CYS	0	0.012	0.015	44.908	0.001	0.001	0.000	0.000	0.000	0.000
248	A	303	VAL	0	-0.020	0.006	43.407	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	304	GLN	0	-0.034	-0.012	45.404	0.002	0.002	0.000	0.000	0.000	0.000
250	A	305	LYS	1	0.933	0.977	45.573	0.034	0.034	0.000	0.000	0.000	0.000
251	A	306	ALA	0	0.062	0.032	44.679	0.001	0.001	0.000	0.000	0.000	0.000
252	A	307	ALA	0	0.012	-0.007	46.725	0.001	0.001	0.000	0.000	0.000	0.000
253	A	308	ASP	-1	-0.836	-0.904	41.399	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	309	GLY	0	-0.049	-0.010	44.583	0.000	0.000	0.000	0.000	0.000	0.000
255	A	310	ASN	0	-0.100	-0.066	41.122	0.001	0.001	0.000	0.000	0.000	0.000
256	A	311	TRP	0	-0.024	-0.025	42.130	0.002	0.002	0.000	0.000	0.000	0.000
257	A	312	VAL	0	0.010	0.015	40.902	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	313	VAL	0	-0.042	-0.017	40.201	0.002	0.002	0.000	0.000	0.000	0.000
259	A	314	VAL	0	-0.016	-0.006	41.958	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	315	VAL	0	0.056	0.023	44.418	0.000	0.000	0.000	0.000	0.000	0.000
261	A	316	ASP	-1	-0.842	-0.920	45.769	-0.035	-0.035	0.000	0.000	0.000	0.000
262	A	317	MET	0	0.003	0.021	48.202	0.000	0.000	0.000	0.000	0.000	0.000
263	A	318	THR	0	-0.033	-0.028	51.503	0.002	0.002	0.000	0.000	0.000	0.000
264	A	319	PRO	0	0.024	0.014	51.141	0.001	0.001	0.000	0.000	0.000	0.000
265	A	320	ILE	0	0.026	-0.004	51.698	0.001	0.001	0.000	0.000	0.000	0.000
266	A	321	ASP	-1	-0.786	-0.884	55.328	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	322	THR	0	-0.051	-0.021	57.254	0.001	0.001	0.000	0.000	0.000	0.000
268	A	323	MET	0	-0.026	0.011	54.759	0.001	0.001	0.000	0.000	0.000	0.000
269	A	324	ILE	0	-0.019	-0.002	57.413	0.001	0.001	0.000	0.000	0.000	0.000
270	A	325	ARG	1	0.850	0.929	59.163	0.026	0.026	0.000	0.000	0.000	0.000
271	A	326	ASP	-1	-0.867	-0.939	62.724	-0.023	-0.023	0.000	0.000	0.000	0.000
272	A	327	VAL	0	-0.049	-0.027	62.576	0.001	0.001	0.000	0.000	0.000	0.000
273	A	328	GLY	0	0.007	0.002	65.210	0.001	0.001	0.000	0.000	0.000	0.000
274	A	329	ALA	0	-0.046	-0.022	67.137	0.001	0.001	0.000	0.000	0.000	0.000
275	A	330	LEU	0	-0.060	-0.031	67.833	0.001	0.001	0.000	0.000	0.000	0.000
276	A	331	GLY	0	-0.022	0.010	70.234	0.000	0.000	0.000	0.000	0.000	0.000
277	A	332	SER	0	-0.030	-0.040	71.328	0.000	0.000	0.000	0.000	0.000	0.000
278	A	333	GLY	0	-0.010	0.019	71.319	0.001	0.001	0.000	0.000	0.000	0.000
279	A	334	THR	0	-0.052	-0.048	70.747	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	335	GLU	-1	-0.901	-0.952	71.796	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	336	LEU	0	0.061	0.050	71.849	0.001	0.001	0.000	0.000	0.000	0.000
282	A	337	GLU	-1	-0.782	-0.873	73.692	-0.016	-0.016	0.000	0.000	0.000	0.000
283	A	338	LEU	0	-0.028	-0.005	69.532	0.000	0.000	0.000	0.000	0.000	0.000
284	A	339	ASP	-1	-0.804	-0.890	74.082	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	340	ASN	0	0.042	0.008	72.645	0.000	0.000	0.000	0.000	0.000	0.000
286	A	341	ALA	0	0.001	0.006	72.630	0.000	0.000	0.000	0.000	0.000	0.000
287	A	342	LYS	1	0.919	0.937	71.673	0.015	0.015	0.000	0.000	0.000	0.000
288	A	343	PHE	0	0.017	0.020	66.616	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	344	GLN	0	0.014	-0.001	67.555	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	345	ALA	0	-0.017	0.009	66.737	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	346	TRP	0	0.029	0.015	63.595	0.000	0.000	0.000	0.000	0.000	0.000
292	A	347	GLN	0	-0.011	-0.002	62.785	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	348	SER	0	-0.014	-0.018	62.016	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	349	GLY	0	-0.006	0.004	61.128	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	350	PHE	0	0.008	-0.013	57.871	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	351	LYS	1	0.870	0.920	57.684	0.024	0.024	0.000	0.000	0.000	0.000
297	A	352	ALA	0	0.006	0.012	56.404	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	353	GLN	0	-0.009	-0.007	55.032	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	354	GLU	-1	-0.759	-0.839	53.401	-0.030	-0.030	0.000	0.000	0.000	0.000
300	A	355	GLU	-1	-0.824	-0.903	51.714	-0.033	-0.033	0.000	0.000	0.000	0.000
301	A	356	ASN	0	-0.043	-0.010	50.526	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	357	LEU	0	0.016	0.014	49.023	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	358	LYS	1	0.808	0.892	47.273	0.030	0.030	0.000	0.000	0.000	0.000
304	A	359	ASN	0	0.000	-0.011	45.843	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	360	THR	0	0.000	0.017	44.213	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	361	LEU	0	0.044	0.032	41.532	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	362	GLN	0	-0.010	-0.004	41.094	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	363	THR	0	-0.022	-0.018	40.318	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	364	LEU	0	-0.020	-0.015	38.645	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	365	THR	0	0.007	0.003	36.801	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	366	GLN	0	-0.019	-0.004	35.230	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	367	LYS	1	0.817	0.907	34.857	0.052	0.052	0.000	0.000	0.000	0.000
313	A	368	TYR	0	0.015	-0.018	28.969	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	369	SER	0	-0.017	-0.022	30.952	-0.007	-0.007	0.000	0.000	0.000	0.000
315	A	370	ASN	0	0.027	0.017	30.418	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	371	ALA	0	0.035	0.025	28.956	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	372	ASN	0	-0.069	-0.053	26.614	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	373	SER	0	-0.053	-0.038	25.440	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	374	LEU	0	-0.016	0.008	25.125	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	375	PHE	0	0.023	0.007	19.415	-0.011	-0.011	0.000	0.000	0.000	0.000
321	A	376	ASP	-1	-0.737	-0.859	20.879	-0.176	-0.176	0.000	0.000	0.000	0.000
322	A	377	ASN	0	-0.031	-0.024	20.313	-0.021	-0.021	0.000	0.000	0.000	0.000
323	A	378	LEU	0	0.036	0.026	18.409	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	379	VAL	0	-0.005	0.000	15.788	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	380	LYS	1	0.836	0.901	15.672	0.113	0.113	0.000	0.000	0.000	0.000
326	A	381	VAL	0	0.014	0.044	15.773	-0.023	-0.023	0.000	0.000	0.000	0.000
327	A	382	LEU	0	0.006	0.011	12.660	-0.022	-0.022	0.000	0.000	0.000	0.000
328	A	383	SER	0	-0.020	-0.025	11.571	-0.108	-0.108	0.000	0.000	0.000	0.000
329	A	384	SER	0	-0.011	-0.026	11.024	-0.046	-0.046	0.000	0.000	0.000	0.000
330	A	385	THR	0	-0.041	-0.028	10.572	0.028	0.028	0.000	0.000	0.000	0.000
331	A	386	ILE	0	-0.011	-0.012	6.309	-0.038	-0.038	0.000	0.000	0.000	0.000
332	A	387	SER	0	-0.045	-0.038	6.684	-0.192	-0.192	0.000	0.000	0.000	0.000
333	A	388	SER	0	0.001	0.014	8.265	0.083	0.083	0.000	0.000	0.000	0.000
334	A	389	CYS	0	-0.044	-0.013	5.672	0.117	0.117	0.000	0.000	0.000	0.000
335	A	390	LEU	0	-0.003	0.001	3.396	-0.122	0.306	0.009	-0.092	-0.345	-0.001
336	A	391	GLU	-1	-0.928	-0.926	4.938	0.472	0.525	-0.001	-0.002	-0.049	0.000
337	A	392	THR	0	-0.101	-0.057	5.954	0.313	0.313	0.000	0.000	0.000	0.000

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