FMO DATABASE

FMODB ID: 16N9Z

Calculation Name: 2EP5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EP5

Chain ID: A

ChEMBL ID:

UniProt ID: Q971Y6

Base Structure: X-ray

Registration Date: 2023-09-27

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5629121.765156
FMO2-HF: Nuclear repulsion	5494496.16564
FMO2-HF: Total energy	-134625.599516
FMO2-MP2: Total energy	-135020.040358

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
0.984	4.001	0.492	-1.443	-2.065	0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.004

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	4	LYS	1	0.848	0.906	3.675	2.831	4.745	-0.005	-0.832	-1.077	0.004
4	A	5	ILE	0	-0.044	-0.010	5.562	0.419	0.419	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.893	0.935	8.521	1.491	1.491	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.032	0.007	11.386	0.115	0.115	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.009	0.002	13.746	0.009	0.009	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.005	-0.010	17.223	0.020	0.020	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.014	-0.007	19.367	0.004	0.004	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.017	0.015	23.079	0.012	0.012	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.021	-0.003	21.652	0.011	0.011	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.012	-0.002	23.134	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.005	0.017	26.278	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.007	0.018	25.745	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.040	0.020	22.747	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.042	0.024	21.927	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.033	0.013	20.841	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.871	0.954	20.665	-0.044	-0.044	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.028	0.001	17.525	0.013	0.013	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.008	0.003	16.194	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.867	0.915	16.171	-0.058	-0.058	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.048	-0.030	14.792	0.012	0.012	0.000	0.000	0.000	0.000
23	A	24	LEU	0	-0.003	-0.005	11.719	0.032	0.032	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.089	-0.023	11.260	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.861	0.929	10.848	-0.054	-0.054	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.008	-0.001	7.366	0.093	0.093	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.012	-0.004	4.555	-0.244	-0.177	-0.001	-0.011	-0.055	0.000
28	A	29	TYR	0	0.038	0.002	2.583	-2.002	-1.000	0.497	-0.580	-0.918	-0.002
29	A	30	LEU	0	-0.019	0.009	4.105	-0.470	-0.436	0.001	-0.020	-0.015	0.000
30	A	31	GLU	-1	-0.808	-0.898	7.899	-1.603	-1.603	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.013	-0.010	9.425	0.038	0.038	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.027	0.013	12.662	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.805	0.885	15.183	0.394	0.394	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.038	0.039	18.465	0.009	0.009	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.029	-0.028	20.754	0.007	0.007	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.005	-0.004	24.160	0.012	0.012	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.039	0.021	27.386	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.097	0.014	30.814	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.017	0.000	32.727	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.889	0.952	29.491	0.082	0.082	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.008	0.007	28.337	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.030	-0.005	27.920	0.008	0.008	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.906	0.962	28.687	0.098	0.098	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.909	0.952	24.925	0.144	0.144	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.022	-0.010	22.276	0.020	0.020	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.821	0.884	24.146	0.137	0.137	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.913	-0.948	26.054	-0.098	-0.098	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.076	-0.035	27.533	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.078	-0.028	25.010	0.009	0.009	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.961	0.980	28.082	0.040	0.040	0.000	0.000	0.000	0.000
51	A	52	TRP	0	0.017	-0.012	20.726	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.050	-0.036	26.917	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.825	-0.891	22.570	0.038	0.038	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.045	-0.024	22.015	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.031	0.020	23.662	0.001	0.001	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.909	-0.951	23.722	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.071	-0.030	21.266	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.008	0.004	17.017	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.827	-0.918	17.853	-0.113	-0.113	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.834	-0.926	13.711	-0.116	-0.116	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.040	-0.050	15.702	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.010	0.011	18.094	0.013	0.013	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.764	-0.877	20.548	-0.144	-0.144	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.028	0.015	16.200	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.010	0.008	20.558	0.029	0.029	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.034	-0.005	22.643	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.029	0.020	22.427	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.005	-0.022	25.337	0.017	0.017	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.027	0.009	25.648	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.003	-0.004	27.042	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.059	0.010	23.918	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.804	-0.900	24.881	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.783	-0.853	24.189	-0.216	-0.216	0.000	0.000	0.000	0.000
74	A	75	HIS	1	0.771	0.843	20.344	0.216	0.216	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.872	0.938	20.460	0.200	0.200	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.839	-0.906	17.723	-0.404	-0.404	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.073	-0.004	15.607	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.798	-0.880	11.448	-0.809	-0.809	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.038	-0.026	13.221	0.068	0.068	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.056	-0.029	15.746	-0.020	-0.020	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.042	0.028	14.228	0.032	0.032	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.051	-0.067	18.712	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.043	0.017	22.247	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.078	-0.029	24.134	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.008	0.014	27.272	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.054	0.003	30.614	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.905	-0.958	32.284	-0.046	-0.046	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.037	-0.022	31.805	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.032	-0.009	28.739	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.902	-0.942	29.805	-0.063	-0.063	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.048	0.013	31.452	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.000	0.000	27.300	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.716	-0.816	25.613	-0.102	-0.102	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.005	0.018	27.266	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.813	-0.903	29.533	-0.108	-0.108	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.039	0.000	24.033	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.006	0.014	24.423	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.893	0.937	26.039	0.090	0.090	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.107	-0.071	27.148	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.037	-0.023	24.609	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.781	0.900	18.777	0.315	0.315	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.057	0.030	16.506	0.027	0.027	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.037	-0.028	19.069	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.033	0.022	17.035	0.018	0.018	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.018	-0.050	20.135	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.013	-0.006	21.635	0.010	0.010	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.022	0.035	24.624	0.010	0.010	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.017	-0.034	27.894	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.012	0.004	30.401	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.064	0.013	29.262	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.804	0.915	28.100	0.025	0.025	0.000	0.000	0.000	0.000
112	A	113	MET	0	0.006	0.003	30.042	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.827	-0.895	30.986	-0.047	-0.047	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.007	-0.013	31.108	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.786	-0.867	30.306	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.061	-0.022	26.140	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.006	0.020	23.156	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.035	-0.004	25.084	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.015	-0.009	20.088	0.008	0.008	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.074	0.040	22.499	0.002	0.002	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.026	-0.007	18.016	0.004	0.004	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.737	-0.853	20.114	0.132	0.132	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.022	-0.008	21.991	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.013	-0.015	23.925	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	TRP	0	0.069	0.050	19.371	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.837	-0.936	21.321	0.040	0.040	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.021	-0.016	23.399	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.009	-0.005	18.033	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.843	-0.904	22.215	-0.019	-0.019	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.043	-0.021	24.076	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.064	-0.043	20.045	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.816	0.910	23.443	0.015	0.015	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.030	0.010	25.241	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.001	0.002	25.310	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.872	0.936	22.380	0.165	0.165	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.951	-0.966	28.255	-0.059	-0.059	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.838	0.910	31.104	0.042	0.042	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.764	0.858	30.472	0.056	0.056	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.022	0.024	31.940	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	TRP	0	-0.076	-0.033	27.403	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.994	0.991	26.721	0.154	0.154	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.009	0.003	23.603	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.026	-0.013	20.201	0.010	0.010	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.001	0.013	22.440	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.031	0.015	19.845	0.012	0.012	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.797	0.907	22.714	0.062	0.062	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.011	0.006	20.457	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.014	0.000	24.327	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.056	-0.052	27.214	0.004	0.004	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.014	0.012	27.697	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.006	-0.017	28.707	0.009	0.009	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.042	0.031	30.733	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.005	0.003	25.877	0.005	0.005	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.032	-0.014	27.931	0.009	0.009	0.000	0.000	0.000	0.000
155	A	156	MET	0	-0.003	0.002	29.251	0.006	0.006	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.018	-0.020	28.471	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.023	0.007	23.811	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.006	-0.003	28.781	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.020	0.004	32.006	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.976	0.997	27.698	-0.054	-0.054	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.060	-0.020	29.544	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.014	-0.010	31.780	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.009	0.008	33.361	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.898	-0.929	35.584	0.037	0.037	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.013	-0.005	38.506	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.002	-0.010	37.642	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.030	-0.020	38.087	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.780	0.897	40.474	-0.037	-0.037	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.039	-0.018	42.437	0.002	0.002	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.837	0.941	44.533	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.028	-0.018	38.850	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.016	0.015	42.768	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.006	-0.016	37.406	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.022	0.031	41.278	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.022	-0.023	36.527	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.002	0.008	37.963	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.004	-0.022	34.629	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.044	0.027	33.151	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.021	-0.005	35.219	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.023	-0.009	30.613	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.040	-0.009	31.411	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.064	-0.026	32.472	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.001	-0.005	31.272	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.026	-0.027	31.234	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.024	-0.026	33.051	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.001	0.031	35.794	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.033	-0.014	37.324	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.006	0.009	39.967	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.062	0.009	42.530	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	MET	0	0.039	0.007	43.649	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.016	0.011	44.550	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.033	-0.025	40.959	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.957	-0.972	44.145	0.013	0.013	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.056	0.037	44.987	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.051	-0.019	45.891	0.000	0.000	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.021	-0.031	44.648	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.005	0.017	43.869	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.025	-0.012	43.918	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	TYR	0	0.056	0.019	44.175	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.003	0.008	37.683	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.990	0.986	40.700	0.018	0.018	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.004	-0.013	39.333	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.777	-0.848	34.470	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.812	-0.909	37.533	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.802	-0.884	39.619	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.857	0.918	34.076	0.012	0.012	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.009	0.002	34.638	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.050	0.037	35.399	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.854	0.909	36.769	0.009	0.009	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.730	-0.870	30.690	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.011	0.005	31.995	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.020	-0.002	33.369	0.004	0.004	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.813	0.901	29.168	0.025	0.025	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.020	-0.014	26.847	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.060	-0.050	28.922	0.011	0.011	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.018	0.030	31.383	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.833	0.904	30.711	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.011	0.014	26.553	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.838	-0.932	30.455	0.020	0.020	0.000	0.000	0.000	0.000
220	A	221	ASN	0	0.001	-0.008	33.077	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.008	0.002	29.916	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	GLN	0	0.054	0.042	30.981	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.003	0.002	28.175	0.005	0.005	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.003	0.008	32.218	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	PRO	0	-0.021	-0.020	34.740	0.004	0.004	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.018	0.021	34.929	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.022	-0.023	36.585	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.021	0.004	35.474	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.794	-0.879	40.054	0.009	0.009	0.000	0.000	0.000	0.000
230	A	231	SER	0	-0.015	-0.022	39.884	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.037	-0.028	42.126	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.009	-0.010	38.939	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	THR	0	-0.021	0.003	42.311	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.041	-0.029	38.845	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.021	-0.012	40.718	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.878	0.947	35.665	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.072	0.022	38.619	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.023	0.028	39.314	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.001	0.002	34.790	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.955	0.980	32.538	-0.018	-0.018	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.003	-0.007	27.953	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.031	0.023	30.548	0.005	0.005	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.035	-0.021	31.283	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	245	MET	0	0.023	0.004	32.878	0.004	0.004	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.022	0.005	35.579	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.040	-0.016	37.107	0.004	0.004	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.024	-0.002	35.406	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.023	-0.017	40.008	0.003	0.003	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.020	0.010	38.413	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.002	-0.002	42.980	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.011	-0.019	44.369	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	ASN	0	0.013	0.003	47.441	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.816	-0.876	45.037	0.034	0.034	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.880	0.931	45.705	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.030	0.002	42.547	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	ASN	0	-0.004	0.012	42.153	0.000	0.000	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.047	0.005	41.374	0.003	0.003	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.774	-0.880	40.214	0.071	0.071	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.811	-0.880	37.375	0.084	0.084	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.030	0.028	36.623	0.005	0.005	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.867	0.922	35.393	-0.064	-0.064	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.794	0.874	33.729	-0.078	-0.078	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.015	-0.031	32.273	0.008	0.008	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.024	-0.006	30.826	0.006	0.006	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.919	0.970	29.397	-0.106	-0.106	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.032	-0.022	27.991	0.018	0.018	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.014	0.009	25.310	0.008	0.008	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.912	0.956	21.991	-0.179	-0.179	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.009	0.005	21.375	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.050	0.034	15.490	0.028	0.028	0.000	0.000	0.000	0.000
271	A	272	PRO	0	0.016	-0.011	15.496	0.035	0.035	0.000	0.000	0.000	0.000
272	A	273	GLN	0	-0.005	-0.013	15.360	0.032	0.032	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.051	-0.021	16.869	0.023	0.023	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.831	0.902	12.456	-0.233	-0.233	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.088	-0.031	11.808	0.082	0.082	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.015	0.019	10.439	0.101	0.101	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.002	-0.006	7.852	-0.020	-0.020	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.053	-0.053	10.732	-0.046	-0.046	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.042	-0.024	13.784	-0.059	-0.059	0.000	0.000	0.000	0.000
280	A	281	PRO	0	-0.055	0.004	16.134	0.037	0.037	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.979	0.956	15.935	-0.396	-0.396	0.000	0.000	0.000	0.000
282	A	283	GLN	0	-0.115	-0.079	19.819	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	PRO	0	-0.004	0.006	21.863	-0.009	-0.009	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.007	0.013	23.739	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.018	0.020	25.709	0.008	0.008	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.026	-0.011	29.222	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.833	0.903	31.312	-0.095	-0.095	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.920	-0.963	35.302	0.081	0.081	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.845	-0.900	36.789	0.081	0.081	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.800	-0.907	39.932	0.050	0.050	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.924	-0.963	41.477	0.056	0.056	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.790	0.895	33.356	-0.081	-0.081	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.017	-0.022	33.939	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	GLN	0	-0.009	-0.031	35.016	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	296	PRO	0	0.003	-0.001	33.229	0.005	0.005	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.008	-0.022	32.401	0.004	0.004	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.019	0.015	33.133	0.003	0.003	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.755	-0.866	30.342	0.091	0.091	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.027	0.000	28.225	0.006	0.006	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.018	-0.026	25.426	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.024	0.025	24.355	0.015	0.015	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.773	-0.892	20.385	0.232	0.232	0.000	0.000	0.000	0.000
303	A	304	SER	0	-0.001	0.001	18.858	0.007	0.007	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.007	0.006	20.935	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	306	MET	0	-0.020	-0.002	17.872	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.015	0.011	21.517	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.028	-0.010	24.279	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.030	-0.019	27.846	0.010	0.010	0.000	0.000	0.000	0.000
309	A	310	VAL	0	0.008	-0.019	30.831	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.053	0.028	33.900	0.005	0.005	0.000	0.000	0.000	0.000
311	A	312	ARG	1	0.862	0.916	37.288	-0.049	-0.049	0.000	0.000	0.000	0.000
312	A	313	ILE	0	0.000	0.017	35.838	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.836	0.890	40.448	-0.040	-0.040	0.000	0.000	0.000	0.000
314	A	315	HIS	0	-0.019	0.002	44.055	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.829	-0.884	46.243	0.034	0.034	0.000	0.000	0.000	0.000
316	A	317	ASN	0	0.007	-0.015	49.499	0.001	0.001	0.000	0.000	0.000	0.000
317	A	318	ASN	0	-0.005	-0.010	50.039	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	VAL	0	0.017	0.014	45.799	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.008	0.031	39.591	0.002	0.002	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.867	0.927	42.509	-0.044	-0.044	0.000	0.000	0.000	0.000
321	A	322	LEU	0	0.012	0.001	35.968	0.004	0.004	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.009	0.005	37.232	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.031	0.021	31.715	0.006	0.006	0.000	0.000	0.000	0.000
324	A	325	LEU	0	-0.022	-0.001	30.546	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.085	0.031	28.367	0.009	0.009	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.729	-0.866	24.805	0.043	0.043	0.000	0.000	0.000	0.000
327	A	328	ASN	0	0.002	-0.019	25.931	0.004	0.004	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.035	-0.032	24.807	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.022	-0.008	19.812	-0.012	-0.012	0.000	0.000	0.000	0.000
330	A	331	ARG	1	0.818	0.878	21.214	-0.109	-0.109	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.070	-0.036	23.244	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.017	-0.007	23.339	-0.011	-0.011	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.015	0.004	19.362	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.054	0.007	17.459	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	336	ILE	0	0.011	0.015	17.347	0.012	0.012	0.000	0.000	0.000	0.000
336	A	337	THR	0	0.003	0.018	17.688	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	338	ILE	0	-0.006	-0.006	12.492	-0.025	-0.025	0.000	0.000	0.000	0.000
338	A	339	LEU	0	0.010	0.010	13.502	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.018	-0.030	14.750	0.012	0.012	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.000	0.000	11.368	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.759	-0.834	9.630	0.251	0.251	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.007	-0.002	11.158	0.018	0.018	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.003	0.002	13.865	-0.003	-0.003	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.936	0.976	6.256	0.609	0.609	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.845	-0.917	10.758	0.306	0.306	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.064	-0.036	11.531	0.005	0.005	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.007	0.013	13.175	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	349	TYR	0	-0.032	-0.014	14.326	-0.030	-0.030	0.000	0.000	0.000	0.000
349	A	350	ILE	0	-0.059	-0.015	10.663	-0.056	-0.056	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)