FMO DATABASE

FMODB ID: 2N4JR

Calculation Name: 5EGN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EGN

Chain ID: A

ChEMBL ID:

UniProt ID: I6YRG4

Base Structure: X-ray

Registration Date: 2023-09-22

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	260
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3449077.489054
FMO2-HF: Nuclear repulsion	3351157.821168
FMO2-HF: Total energy	-97919.667886
FMO2-MP2: Total energy	-98209.491057

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:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-15.04	-5.94	6.627	-5.914	-9.813	-0.042

Interaction energy analysis for fragmet #1(A:2: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 : -0.022

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	VAL	0	-0.003	0.014	3.804	-0.958	1.454	-0.025	-1.206	-1.182	0.002
4	A	5	GLU	-1	-0.988	-0.999	6.322	-0.267	-0.267	0.000	0.000	0.000	0.000
5	A	6	ASN	0	-0.053	-0.043	9.908	0.072	0.072	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.918	-0.956	12.784	-0.271	-0.271	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.000	0.011	14.396	0.045	0.045	0.000	0.000	0.000	0.000
8	A	9	VAL	0	-0.084	-0.040	12.663	0.046	0.046	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.852	0.899	7.897	0.125	0.125	0.000	0.000	0.000	0.000
10	A	11	ILE	0	-0.015	0.004	7.772	0.121	0.121	0.000	0.000	0.000	0.000
11	A	12	TYR	0	-0.056	-0.071	3.093	-2.432	-0.628	1.024	-0.811	-2.017	0.000
12	A	13	TYR	0	-0.016	-0.010	2.687	-1.637	1.704	1.674	-1.498	-3.516	-0.013
13	A	14	ASP	-1	-0.788	-0.873	2.207	-8.541	-7.145	3.954	-2.400	-2.951	-0.031
14	A	15	SER	0	0.020	-0.003	3.930	0.259	0.406	0.000	0.001	-0.147	0.000
15	A	16	TYR	0	-0.059	-0.025	5.554	0.466	0.466	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.047	0.027	8.696	-0.055	-0.055	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.955	-0.981	11.234	-0.188	-0.188	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.015	0.006	13.891	0.029	0.029	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.008	-0.008	15.896	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	21	PRO	0	0.072	0.034	12.757	0.005	0.005	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.033	-0.003	13.154	0.053	0.053	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.016	-0.001	11.253	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	24	PHE	0	-0.011	-0.009	11.626	0.129	0.129	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.017	0.001	11.828	-0.178	-0.178	0.000	0.000	0.000	0.000
25	A	26	HIS	0	-0.048	0.005	11.373	0.013	0.013	0.000	0.000	0.000	0.000
26	A	27	PRO	0	0.098	0.050	14.950	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	28	PHE	0	0.054	0.028	17.079	-0.031	-0.031	0.000	0.000	0.000	0.000
28	A	29	SER	0	-0.041	-0.018	18.348	0.043	0.043	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.032	-0.023	16.398	0.019	0.019	0.000	0.000	0.000	0.000
30	A	31	ASN	0	0.017	-0.027	10.991	-0.037	-0.037	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.051	0.018	9.579	0.049	0.049	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.028	0.012	10.655	0.057	0.057	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.072	-0.032	12.353	0.053	0.053	0.000	0.000	0.000	0.000
34	A	35	TRP	0	0.035	0.014	12.511	0.060	0.060	0.000	0.000	0.000	0.000
35	A	36	TYR	0	-0.021	0.024	13.411	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.009	-0.010	14.707	0.026	0.026	0.000	0.000	0.000	0.000
37	A	38	GLN	0	-0.038	-0.013	15.797	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.007	-0.037	9.865	-0.041	-0.041	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.027	0.000	9.530	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.004	-0.003	13.949	0.015	0.015	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.009	0.003	15.533	0.015	0.015	0.000	0.000	0.000	0.000
42	A	43	ALA	0	0.000	0.016	12.218	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	44	GLN	0	-0.090	-0.043	13.906	0.030	0.030	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.049	-0.038	17.094	0.025	0.025	0.000	0.000	0.000	0.000
45	A	46	ASN	0	-0.056	-0.016	15.443	0.034	0.034	0.000	0.000	0.000	0.000
46	A	47	HIS	0	0.000	0.019	8.106	0.115	0.115	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.040	-0.006	9.496	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.039	0.011	6.786	-0.175	-0.175	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.026	0.002	7.158	0.233	0.233	0.000	0.000	0.000	0.000
50	A	51	ILE	0	0.008	-0.004	6.887	-0.615	-0.615	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.735	-0.844	7.384	-0.471	-0.471	0.000	0.000	0.000	0.000
52	A	53	HIS	1	0.845	0.924	9.134	0.671	0.671	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.899	0.918	11.837	0.583	0.583	0.000	0.000	0.000	0.000
54	A	55	GLY	0	-0.010	-0.030	13.225	0.073	0.073	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.045	-0.039	12.814	0.127	0.127	0.000	0.000	0.000	0.000
56	A	57	GLY	0	0.019	0.012	11.008	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.712	0.843	6.186	0.705	0.705	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.005	0.013	8.287	-0.159	-0.159	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.791	-0.866	9.269	-0.105	-0.105	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.799	0.896	12.300	0.212	0.212	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.061	0.054	15.402	0.072	0.072	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.002	0.008	18.276	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.000	-0.018	21.582	0.015	0.015	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.022	0.040	20.645	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	TYR	0	-0.037	-0.058	16.531	-0.065	-0.065	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.048	0.009	20.550	0.008	0.008	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.048	-0.034	20.162	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	69	MET	0	0.016	0.004	19.771	-0.044	-0.044	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.778	-0.860	18.318	-0.374	-0.374	0.000	0.000	0.000	0.000
70	A	71	HIS	0	-0.021	-0.013	15.559	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.000	-0.005	14.960	-0.115	-0.115	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.845	-0.910	15.673	-0.572	-0.572	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.762	-0.852	11.731	-0.864	-0.864	0.000	0.000	0.000	0.000
74	A	75	VAL	0	-0.068	-0.041	10.950	-0.224	-0.224	0.000	0.000	0.000	0.000
75	A	76	VAL	0	0.016	0.004	11.550	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.058	0.043	10.544	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.060	-0.035	6.349	-0.117	-0.117	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.027	-0.022	8.094	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.799	-0.870	10.796	-0.460	-0.460	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.063	-0.022	6.407	0.136	0.136	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.088	-0.050	5.400	0.140	0.140	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.867	0.942	8.532	0.461	0.461	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.022	0.016	11.202	0.071	0.071	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.899	-0.930	13.604	-0.336	-0.336	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.832	0.906	17.223	0.277	0.277	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.006	0.002	14.706	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	VAL	0	-0.006	0.005	16.563	0.040	0.040	0.000	0.000	0.000	0.000
88	A	89	PHE	0	0.034	0.023	14.653	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.001	0.002	16.285	0.069	0.069	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.005	0.008	16.639	-0.066	-0.066	0.000	0.000	0.000	0.000
91	A	92	ASN	0	0.008	-0.002	18.190	0.049	0.049	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.029	0.024	19.538	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.028	0.026	17.951	0.001	0.001	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.000	-0.003	17.416	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.011	0.001	18.141	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	97	MET	0	-0.016	0.002	21.353	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ILE	0	-0.008	-0.005	15.834	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.033	0.021	18.867	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	100	MET	0	-0.041	-0.002	19.809	0.026	0.026	0.000	0.000	0.000	0.000
100	A	101	GLN	0	0.001	-0.015	21.461	0.033	0.033	0.000	0.000	0.000	0.000
101	A	102	LEU	0	0.029	0.024	16.284	0.007	0.007	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.059	-0.050	20.653	0.038	0.038	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.056	-0.022	23.550	0.023	0.023	0.000	0.000	0.000	0.000
104	A	105	ASP	-1	-0.872	-0.910	21.954	-0.295	-0.295	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.012	-0.015	19.297	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.082	0.042	21.300	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	108	GLN	0	-0.102	-0.060	22.173	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	ARG	1	0.840	0.884	14.635	0.543	0.543	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.011	0.008	18.505	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.059	-0.017	18.774	0.039	0.039	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.014	-0.013	20.955	0.035	0.035	0.000	0.000	0.000	0.000
112	A	113	ASN	0	-0.047	-0.023	20.722	-0.073	-0.073	0.000	0.000	0.000	0.000
113	A	114	LEU	0	0.013	0.013	20.895	0.031	0.031	0.000	0.000	0.000	0.000
114	A	115	ILE	0	-0.029	-0.013	21.213	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.009	0.001	21.204	0.028	0.028	0.000	0.000	0.000	0.000
116	A	117	SER	0	0.020	-0.016	23.202	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.084	-0.062	23.579	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.059	0.010	25.759	0.021	0.021	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.002	-0.002	27.061	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	121	GLY	0	-0.013	-0.011	29.375	0.014	0.014	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.012	-0.008	26.750	0.010	0.010	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.026	0.004	30.439	0.010	0.010	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.870	-0.914	31.926	-0.126	-0.126	0.000	0.000	0.000	0.000
124	A	125	GLY	0	-0.025	-0.006	34.044	0.008	0.008	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.037	-0.005	28.961	0.004	0.004	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.016	-0.001	34.844	0.004	0.004	0.000	0.000	0.000	0.000
127	A	128	PRO	0	0.038	0.004	36.975	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	129	GLU	-1	-0.929	-0.954	38.413	-0.067	-0.067	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.016	0.004	34.181	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.014	0.013	33.495	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.040	0.013	34.435	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	ALA	0	0.004	-0.001	35.015	0.004	0.004	0.000	0.000	0.000	0.000
133	A	134	PHE	0	-0.014	-0.017	28.410	0.001	0.001	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.077	-0.035	31.998	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.099	-0.028	34.300	0.006	0.006	0.000	0.000	0.000	0.000
136	A	137	ASP	-1	-0.857	-0.941	33.224	-0.052	-0.052	0.000	0.000	0.000	0.000
137	A	138	TYR	0	0.028	0.012	23.721	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.025	0.004	27.439	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.022	0.018	29.481	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	ALA	0	-0.012	0.001	31.782	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	PHE	0	-0.016	-0.011	23.045	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.003	-0.009	28.647	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.008	0.000	29.974	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.015	-0.004	27.294	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	LEU	0	0.009	-0.013	24.192	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.885	-0.916	28.582	-0.060	-0.060	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.009	0.002	31.289	0.006	0.006	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.009	0.014	26.579	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	150	VAL	0	-0.031	-0.011	27.014	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.036	0.024	29.491	0.009	0.009	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.011	-0.017	32.531	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.797	0.889	33.511	0.066	0.066	0.000	0.000	0.000	0.000
153	A	154	SER	0	-0.010	-0.043	29.140	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.838	0.926	30.807	0.082	0.082	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.801	0.900	32.604	0.051	0.051	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.877	-0.929	32.203	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.893	0.954	26.180	0.074	0.074	0.000	0.000	0.000	0.000
158	A	159	PRO	0	0.057	0.035	28.287	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.865	-0.953	24.524	-0.047	-0.047	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.006	0.012	23.362	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.019	0.009	23.982	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.019	-0.006	25.747	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.002	-0.007	19.388	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.024	-0.004	20.653	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.842	0.899	22.428	0.056	0.056	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.035	0.000	21.635	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	HIS	0	0.004	-0.006	15.317	0.004	0.004	0.000	0.000	0.000	0.000
168	A	169	PHE	0	0.025	0.027	19.373	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.015	-0.009	21.790	0.007	0.007	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.024	-0.002	18.219	0.023	0.023	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.036	0.010	19.165	-0.023	-0.023	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.020	-0.020	16.217	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	174	ASN	0	-0.053	-0.015	14.394	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.027	0.004	15.301	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	176	PRO	0	-0.005	0.022	17.415	0.030	0.030	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.835	0.904	20.459	0.091	0.091	0.000	0.000	0.000	0.000
177	A	178	HIS	0	-0.001	-0.012	19.424	0.013	0.013	0.000	0.000	0.000	0.000
178	A	179	VAL	0	-0.005	0.025	17.765	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	180	PHE	0	0.000	0.006	20.883	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.772	-0.885	23.304	-0.120	-0.120	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.009	0.008	22.542	0.001	0.001	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.003	-0.010	21.470	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.116	-0.066	23.457	0.005	0.005	0.000	0.000	0.000	0.000
184	A	185	ALA	0	-0.019	-0.003	26.921	0.008	0.008	0.000	0.000	0.000	0.000
185	A	186	ASP	-1	-0.826	-0.907	24.280	-0.239	-0.239	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.012	-0.009	27.009	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.067	-0.042	26.031	0.005	0.005	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.092	0.047	23.759	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.049	-0.041	22.379	0.004	0.004	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.001	-0.009	24.202	0.007	0.007	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.010	0.013	27.764	0.012	0.012	0.000	0.000	0.000	0.000
192	A	193	TRP	0	0.011	0.005	25.231	0.011	0.011	0.000	0.000	0.000	0.000
193	A	194	ASN	0	0.000	-0.022	27.713	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.007	0.005	27.196	0.004	0.004	0.000	0.000	0.000	0.000
195	A	196	LYS	1	0.849	0.920	30.823	0.150	0.150	0.000	0.000	0.000	0.000
196	A	197	ASP	-1	-0.833	-0.881	33.782	-0.157	-0.157	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.850	0.887	30.342	0.188	0.188	0.000	0.000	0.000	0.000
198	A	199	LEU	0	0.018	0.036	29.501	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.021	0.021	31.471	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	SER	0	-0.088	-0.060	30.920	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	ILE	0	-0.004	-0.003	26.507	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	203	GLN	0	-0.028	-0.028	28.980	0.015	0.015	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.023	0.012	25.118	0.007	0.007	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.037	0.013	25.859	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.001	0.011	25.412	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	207	LEU	0	-0.001	0.006	25.537	0.018	0.018	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.002	-0.006	25.653	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.022	-0.024	25.766	0.018	0.018	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.018	0.010	27.154	-0.012	-0.012	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.050	0.047	29.335	0.008	0.008	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.877	-0.950	30.566	-0.084	-0.084	0.000	0.000	0.000	0.000
212	A	213	GLU	-1	-0.863	-0.943	33.185	-0.076	-0.076	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.754	-0.848	28.153	-0.163	-0.163	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.034	-0.025	31.329	0.003	0.003	0.000	0.000	0.000	0.000
215	A	216	VAL	0	-0.069	-0.015	26.548	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.080	-0.036	26.666	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	218	THR	0	0.029	0.008	29.622	0.005	0.005	0.000	0.000	0.000	0.000
218	A	219	VAL	0	0.053	0.009	32.372	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.044	0.024	34.199	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.023	0.008	31.035	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ASN	0	0.063	0.014	28.417	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	223	GLN	0	0.005	0.002	31.065	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.000	0.021	32.930	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.009	-0.004	27.276	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.022	-0.021	31.325	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	227	ASP	-1	-0.913	-0.949	32.378	-0.121	-0.121	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.115	-0.070	34.155	0.010	0.010	0.000	0.000	0.000	0.000
228	A	229	ILE	0	-0.004	0.006	28.103	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	230	PRO	0	-0.019	-0.019	32.315	0.006	0.006	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.034	-0.009	32.517	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.032	0.007	30.512	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.819	-0.877	30.527	-0.127	-0.127	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.000	-0.005	30.395	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.764	0.855	29.919	0.142	0.142	0.000	0.000	0.000	0.000
235	A	236	VAL	0	0.028	0.005	30.905	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	237	ILE	0	-0.052	-0.030	28.856	0.007	0.007	0.000	0.000	0.000	0.000
237	A	238	ASN	0	-0.013	-0.022	32.268	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	ASP	-1	-0.869	-0.920	33.398	-0.072	-0.072	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.067	-0.028	27.854	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.004	0.000	28.957	0.003	0.003	0.000	0.000	0.000	0.000
241	A	242	HIS	0	-0.076	-0.062	23.633	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	243	PHE	0	0.022	-0.003	21.269	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	244	TYR	0	0.112	0.050	23.743	0.009	0.009	0.000	0.000	0.000	0.000
244	A	245	GLN	0	-0.001	-0.006	18.036	0.047	0.047	0.000	0.000	0.000	0.000
245	A	246	LEU	0	0.004	-0.011	18.820	0.011	0.011	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.789	-0.877	22.442	-0.103	-0.103	0.000	0.000	0.000	0.000
247	A	248	ARG	1	0.809	0.879	25.821	0.104	0.104	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.023	0.023	21.663	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	250	SER	0	0.015	-0.008	23.155	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	251	GLU	-1	-0.767	-0.851	25.031	-0.100	-0.100	0.000	0.000	0.000	0.000
251	A	252	PHE	0	0.023	0.024	19.241	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	253	ASN	0	0.035	-0.013	19.979	-0.033	-0.033	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-1.003	-0.995	22.631	-0.106	-0.106	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.009	0.001	25.478	0.000	0.000	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.008	-0.004	18.025	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.881	0.935	22.345	0.126	0.126	0.000	0.000	0.000	0.000
257	A	258	GLY	0	-0.014	0.010	23.778	0.008	0.008	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.070	-0.019	21.479	0.008	0.008	0.000	0.000	0.000	0.000
259	A	260	VAL	0	-0.014	-0.009	22.887	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	261	ALA	0	-0.013	0.005	24.701	-0.005	-0.005	0.000	0.000	0.000	0.000

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