FMO DATABASE

FMODB ID: J3V99

Calculation Name: 3P5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9CWY8

Base Structure: X-ray

Registration Date: 2023-03-14

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	265
LigandCharge	DAS=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3291291.369202
FMO2-HF: Nuclear repulsion	3187836.170885
FMO2-HF: Total energy	-103455.198317
FMO2-MP2: Total energy	-103756.742448

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:10:ASN)

Summations of interaction energy for fragment #1(A:10:ASN)

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.
-6.762	-1.367	2.947	-3.578	-4.765	-0.018

Interaction energy analysis for fragmet #1(A:10:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.078 / q_NPA : 0.048

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	12	GLY	0	0.006	0.005	3.918	-3.040	-0.461	-0.005	-1.364	-1.210	0.006
4	A	13	ARG	1	0.838	0.904	4.090	1.522	1.979	-0.001	-0.082	-0.375	0.000
5	A	14	CYS	0	-0.005	-0.007	2.523	-6.195	-3.958	2.938	-2.123	-3.053	-0.024
6	A	15	ARG	1	0.811	0.900	3.768	0.804	0.926	0.015	-0.009	-0.127	0.000
7	A	16	LEU	0	-0.014	-0.004	6.392	0.461	0.461	0.000	0.000	0.000	0.000
8	A	17	SER	0	0.016	-0.015	9.033	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	18	SER	0	0.024	0.034	12.591	0.035	0.035	0.000	0.000	0.000	0.000
10	A	19	PRO	0	0.020	0.014	15.747	0.053	0.053	0.000	0.000	0.000	0.000
11	A	20	VAL	0	0.022	0.016	17.755	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	21	PRO	0	0.045	0.040	20.144	0.020	0.020	0.000	0.000	0.000	0.000
13	A	22	ALA	0	0.036	0.003	23.660	0.003	0.003	0.000	0.000	0.000	0.000
14	A	23	VAL	0	0.022	0.003	26.068	0.007	0.007	0.000	0.000	0.000	0.000
15	A	24	CYS	0	0.013	-0.008	23.886	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	25	LEU	0	-0.013	0.024	21.956	0.000	0.000	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.822	0.893	25.827	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.796	-0.852	29.597	-0.038	-0.038	0.000	0.000	0.000	0.000
19	A	28	PRO	0	0.016	0.023	28.899	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	29	CYS	0	-0.033	0.009	25.498	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	30	VAL	0	0.001	0.005	26.718	0.000	0.000	0.000	0.000	0.000	0.000
22	A	31	LEU	0	0.016	0.002	19.131	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	32	GLY	0	-0.004	0.004	21.974	0.006	0.006	0.000	0.000	0.000	0.000
24	A	33	VAL	0	-0.009	-0.016	17.748	-0.025	-0.025	0.000	0.000	0.000	0.000
25	A	34	ASP	-1	-0.718	-0.828	18.713	-0.393	-0.393	0.000	0.000	0.000	0.000
26	A	35	GLU	-1	-0.786	-0.854	16.816	-0.585	-0.585	0.000	0.000	0.000	0.000
27	A	36	ALA	0	0.003	0.006	16.040	0.062	0.062	0.000	0.000	0.000	0.000
28	A	37	GLY	0	0.034	0.021	15.661	-0.093	-0.093	0.000	0.000	0.000	0.000
29	A	38	ARG	1	0.853	0.897	16.468	0.427	0.427	0.000	0.000	0.000	0.000
30	A	39	GLY	0	0.053	0.012	18.428	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	40	PRO	0	-0.041	-0.013	17.831	0.042	0.042	0.000	0.000	0.000	0.000
32	A	41	VAL	0	0.014	0.009	18.656	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	42	LEU	0	-0.007	0.027	16.719	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.086	0.043	12.837	0.010	0.010	0.000	0.000	0.000	0.000
35	A	44	PRO	0	0.003	0.006	9.496	0.106	0.106	0.000	0.000	0.000	0.000
36	A	45	MET	0	-0.038	0.003	11.442	0.267	0.267	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.016	-0.016	10.956	-0.284	-0.284	0.000	0.000	0.000	0.000
38	A	47	TYR	0	-0.015	-0.043	12.133	0.189	0.189	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.003	-0.003	12.979	-0.096	-0.096	0.000	0.000	0.000	0.000
40	A	49	ILE	0	-0.033	-0.018	15.052	0.043	0.043	0.000	0.000	0.000	0.000
41	A	50	CYS	0	-0.033	-0.002	17.322	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	51	TYR	0	0.036	-0.002	17.676	0.020	0.020	0.000	0.000	0.000	0.000
43	A	52	CYS	0	0.037	0.022	22.488	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	53	PRO	0	0.030	0.006	25.787	0.002	0.002	0.000	0.000	0.000	0.000
45	A	54	LEU	0	0.013	0.008	28.884	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	55	SER	0	-0.092	-0.080	31.566	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	56	ARG	1	0.788	0.867	29.916	0.067	0.067	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.031	0.016	29.611	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	58	ALA	0	-0.009	-0.004	31.626	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	59	ASP	-1	-0.803	-0.872	30.765	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	60	LEU	0	0.045	0.012	25.921	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	61	GLU	-1	-0.868	-0.932	29.664	-0.157	-0.157	0.000	0.000	0.000	0.000
53	A	62	ALA	0	-0.033	-0.011	32.659	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	63	LEU	0	-0.057	-0.026	27.349	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	64	LYS	1	0.791	0.910	28.417	0.141	0.141	0.000	0.000	0.000	0.000
56	A	65	VAL	0	-0.070	-0.041	28.960	0.002	0.002	0.000	0.000	0.000	0.000
57	A	66	ALA	0	-0.014	-0.001	30.854	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	67	DAS	-1	-0.875	-0.945	32.903	-0.157	-0.157	0.000	0.000	0.000	0.000
59	A	68	SER	0	-0.003	-0.033	30.793	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	69	LYS	1	0.797	0.891	25.660	0.270	0.270	0.000	0.000	0.000	0.000
61	A	70	THR	0	-0.016	0.015	27.775	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.019	0.015	26.832	0.010	0.010	0.000	0.000	0.000	0.000
63	A	72	THR	0	0.023	0.000	26.602	-0.037	-0.037	0.000	0.000	0.000	0.000
64	A	73	GLU	-1	-0.781	-0.880	21.819	-0.486	-0.486	0.000	0.000	0.000	0.000
65	A	74	ASN	0	0.008	-0.001	24.030	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	75	GLU	-1	-0.799	-0.875	26.439	-0.226	-0.226	0.000	0.000	0.000	0.000
67	A	76	ARG	1	0.798	0.890	20.556	0.494	0.494	0.000	0.000	0.000	0.000
68	A	77	GLU	-1	-0.775	-0.865	19.829	-0.507	-0.507	0.000	0.000	0.000	0.000
69	A	78	ARG	1	0.815	0.875	22.743	0.254	0.254	0.000	0.000	0.000	0.000
70	A	79	LEU	0	0.015	0.005	25.364	0.018	0.018	0.000	0.000	0.000	0.000
71	A	80	PHE	0	0.031	0.006	16.616	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	81	ALA	0	0.018	0.006	21.917	0.018	0.018	0.000	0.000	0.000	0.000
73	A	82	LYS	1	0.732	0.851	23.106	0.164	0.164	0.000	0.000	0.000	0.000
74	A	83	MET	0	-0.026	-0.008	22.556	0.009	0.009	0.000	0.000	0.000	0.000
75	A	84	GLU	-1	-0.920	-0.952	17.445	-0.321	-0.321	0.000	0.000	0.000	0.000
76	A	85	GLU	-1	-0.914	-0.944	21.601	-0.095	-0.095	0.000	0.000	0.000	0.000
77	A	86	ASP	-1	-0.794	-0.895	24.851	-0.114	-0.114	0.000	0.000	0.000	0.000
78	A	87	GLY	0	0.027	0.010	22.682	0.004	0.004	0.000	0.000	0.000	0.000
79	A	88	ASP	-1	-0.932	-0.960	23.357	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	89	PHE	0	-0.149	-0.105	26.075	0.016	0.016	0.000	0.000	0.000	0.000
81	A	90	VAL	0	0.027	0.024	22.257	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.027	0.013	20.112	0.012	0.012	0.000	0.000	0.000	0.000
83	A	92	TRP	0	-0.047	-0.024	12.123	-0.056	-0.056	0.000	0.000	0.000	0.000
84	A	93	ALA	0	-0.012	-0.009	12.455	0.056	0.056	0.000	0.000	0.000	0.000
85	A	94	LEU	0	-0.007	0.000	11.009	-0.070	-0.070	0.000	0.000	0.000	0.000
86	A	95	ASP	-1	-0.774	-0.867	8.015	-1.431	-1.431	0.000	0.000	0.000	0.000
87	A	96	VAL	0	0.006	0.008	6.105	0.159	0.159	0.000	0.000	0.000	0.000
88	A	97	LEU	0	-0.002	-0.003	6.255	-0.885	-0.885	0.000	0.000	0.000	0.000
89	A	98	SER	0	0.018	-0.013	6.390	0.484	0.484	0.000	0.000	0.000	0.000
90	A	99	PRO	0	0.021	0.013	8.205	0.248	0.248	0.000	0.000	0.000	0.000
91	A	100	ASN	0	0.081	0.056	8.911	0.338	0.338	0.000	0.000	0.000	0.000
92	A	101	LEU	0	0.003	0.018	7.691	0.216	0.216	0.000	0.000	0.000	0.000
93	A	102	ILE	0	-0.012	-0.001	10.253	0.212	0.212	0.000	0.000	0.000	0.000
94	A	103	SER	0	-0.006	-0.016	13.231	0.154	0.154	0.000	0.000	0.000	0.000
95	A	104	THR	0	0.013	-0.023	12.232	0.074	0.074	0.000	0.000	0.000	0.000
96	A	105	SER	0	-0.072	-0.034	12.845	0.082	0.082	0.000	0.000	0.000	0.000
97	A	106	MET	0	-0.069	-0.030	15.367	0.046	0.046	0.000	0.000	0.000	0.000
98	A	107	LEU	0	-0.023	0.001	17.940	0.030	0.030	0.000	0.000	0.000	0.000
99	A	108	GLY	0	0.021	0.030	18.956	0.037	0.037	0.000	0.000	0.000	0.000
100	A	109	ARG	1	0.887	0.921	19.677	0.032	0.032	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.083	-0.032	20.311	0.014	0.014	0.000	0.000	0.000	0.000
102	A	111	LYS	1	0.989	0.983	20.512	0.110	0.110	0.000	0.000	0.000	0.000
103	A	112	TYR	0	-0.052	-0.045	14.088	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	113	ASN	0	0.021	0.004	18.619	-0.063	-0.063	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.117	0.038	16.575	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	115	ASN	0	-0.029	-0.001	18.237	-0.058	-0.058	0.000	0.000	0.000	0.000
107	A	116	SER	0	0.011	0.008	19.035	0.008	0.008	0.000	0.000	0.000	0.000
108	A	117	LEU	0	0.066	0.051	12.055	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	118	SER	0	-0.054	-0.025	14.294	-0.088	-0.088	0.000	0.000	0.000	0.000
110	A	119	HIS	1	0.861	0.933	15.924	0.361	0.361	0.000	0.000	0.000	0.000
111	A	120	ASP	-1	-0.749	-0.848	15.064	-0.306	-0.306	0.000	0.000	0.000	0.000
112	A	121	THR	0	-0.039	-0.019	10.954	-0.057	-0.057	0.000	0.000	0.000	0.000
113	A	122	ALA	0	-0.022	-0.005	13.233	0.021	0.021	0.000	0.000	0.000	0.000
114	A	123	ALA	0	0.038	0.019	16.207	0.033	0.033	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.040	0.016	12.538	0.049	0.049	0.000	0.000	0.000	0.000
116	A	125	LEU	0	-0.060	-0.025	10.992	0.052	0.052	0.000	0.000	0.000	0.000
117	A	126	ILE	0	0.018	0.011	13.892	0.054	0.054	0.000	0.000	0.000	0.000
118	A	127	GLN	0	-0.039	-0.034	15.382	0.007	0.007	0.000	0.000	0.000	0.000
119	A	128	TYR	0	-0.023	-0.013	12.148	0.067	0.067	0.000	0.000	0.000	0.000
120	A	129	ALA	0	0.014	0.001	14.631	0.049	0.049	0.000	0.000	0.000	0.000
121	A	130	LEU	0	0.004	0.003	17.672	0.023	0.023	0.000	0.000	0.000	0.000
122	A	131	ASP	-1	-0.841	-0.910	15.194	0.132	0.132	0.000	0.000	0.000	0.000
123	A	132	GLN	0	-0.107	-0.051	15.012	0.055	0.055	0.000	0.000	0.000	0.000
124	A	133	ASN	0	-0.074	-0.045	18.115	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	134	VAL	0	0.019	0.020	19.980	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	135	ASN	0	-0.040	-0.009	22.570	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.036	-0.034	21.923	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	137	THR	0	-0.031	-0.014	25.321	0.006	0.006	0.000	0.000	0.000	0.000
129	A	138	GLN	0	0.028	0.029	27.460	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	139	VAL	0	0.011	0.009	22.156	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	140	PHE	0	0.012	0.009	24.995	0.000	0.000	0.000	0.000	0.000	0.000
132	A	141	VAL	0	-0.017	-0.022	21.512	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	142	ASP	-1	-0.771	-0.880	23.080	-0.273	-0.273	0.000	0.000	0.000	0.000
134	A	143	THR	0	-0.062	-0.055	23.409	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	144	VAL	0	0.014	0.018	23.924	0.012	0.012	0.000	0.000	0.000	0.000
136	A	145	GLY	0	0.013	0.004	26.535	0.008	0.008	0.000	0.000	0.000	0.000
137	A	146	MET	0	-0.032	-0.043	28.787	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	147	PRO	0	0.041	0.039	28.285	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	148	GLU	-1	-0.808	-0.890	28.537	-0.156	-0.156	0.000	0.000	0.000	0.000
140	A	149	THR	0	-0.013	-0.015	27.805	0.010	0.010	0.000	0.000	0.000	0.000
141	A	150	TYR	0	-0.033	-0.019	20.591	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	151	GLN	0	0.043	0.002	25.403	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	152	ALA	0	0.004	0.005	27.537	0.009	0.009	0.000	0.000	0.000	0.000
144	A	153	ARG	1	0.917	0.954	24.088	0.186	0.186	0.000	0.000	0.000	0.000
145	A	154	LEU	0	0.022	0.012	20.129	0.006	0.006	0.000	0.000	0.000	0.000
146	A	155	GLN	0	0.028	0.001	23.792	0.005	0.005	0.000	0.000	0.000	0.000
147	A	156	GLN	0	-0.048	-0.023	26.825	0.013	0.013	0.000	0.000	0.000	0.000
148	A	157	HIS	0	-0.050	-0.018	18.892	0.003	0.003	0.000	0.000	0.000	0.000
149	A	158	PHE	0	-0.031	-0.010	18.418	0.008	0.008	0.000	0.000	0.000	0.000
150	A	159	PRO	0	0.008	0.004	24.531	0.000	0.000	0.000	0.000	0.000	0.000
151	A	160	GLY	0	-0.024	-0.016	27.246	0.009	0.009	0.000	0.000	0.000	0.000
152	A	161	ILE	0	-0.036	-0.007	23.394	0.005	0.005	0.000	0.000	0.000	0.000
153	A	162	GLU	-1	-0.912	-0.938	28.038	-0.084	-0.084	0.000	0.000	0.000	0.000
154	A	163	VAL	0	-0.015	-0.008	24.670	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.034	-0.029	27.235	0.004	0.004	0.000	0.000	0.000	0.000
156	A	165	VAL	0	0.019	0.014	24.834	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.807	0.880	27.247	0.170	0.170	0.000	0.000	0.000	0.000
158	A	167	ALA	0	-0.021	-0.011	28.034	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	168	LYN	0	0.067	0.032	29.432	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	169	ALA	0	0.024	0.023	26.303	0.012	0.012	0.000	0.000	0.000	0.000
161	A	170	ASP	-1	-0.783	-0.887	25.639	-0.260	-0.260	0.000	0.000	0.000	0.000
162	A	171	SER	0	-0.086	-0.042	26.899	0.003	0.003	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.020	0.001	30.604	0.015	0.015	0.000	0.000	0.000	0.000
164	A	173	PHE	0	0.022	-0.002	28.043	0.014	0.014	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.025	0.029	27.901	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	175	VAL	0	0.038	0.022	23.242	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	176	VAL	0	-0.032	-0.003	23.244	-0.023	-0.023	0.000	0.000	0.000	0.000
168	A	177	SER	0	0.030	0.022	23.567	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	178	ALA	0	0.016	0.003	23.101	-0.026	-0.026	0.000	0.000	0.000	0.000
170	A	179	ALA	0	-0.002	0.004	19.405	-0.038	-0.038	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.058	-0.071	19.188	-0.072	-0.072	0.000	0.000	0.000	0.000
172	A	181	ILE	0	-0.033	-0.009	20.501	-0.053	-0.053	0.000	0.000	0.000	0.000
173	A	182	PHE	0	0.051	0.013	16.657	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	183	ALA	0	0.000	-0.006	15.330	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	184	LYS	1	0.798	0.878	15.749	0.359	0.359	0.000	0.000	0.000	0.000
176	A	185	VAL	0	0.003	0.012	17.182	-0.038	-0.038	0.000	0.000	0.000	0.000
177	A	186	ALA	0	0.023	0.020	12.467	-0.062	-0.062	0.000	0.000	0.000	0.000
178	A	187	ARG	1	0.768	0.870	12.936	0.776	0.776	0.000	0.000	0.000	0.000
179	A	188	ASP	-1	-0.801	-0.891	14.433	-0.711	-0.711	0.000	0.000	0.000	0.000
180	A	189	LYS	1	0.806	0.879	13.500	0.588	0.588	0.000	0.000	0.000	0.000
181	A	190	ALA	0	-0.015	0.002	10.198	-0.082	-0.082	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.019	-0.018	11.564	-0.083	-0.083	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.831	0.907	14.192	0.626	0.626	0.000	0.000	0.000	0.000
184	A	193	ASN	0	0.006	0.002	10.391	0.234	0.234	0.000	0.000	0.000	0.000
185	A	194	TRP	0	-0.054	-0.020	11.753	0.042	0.042	0.000	0.000	0.000	0.000
186	A	195	GLN	0	-0.011	-0.022	13.011	0.090	0.090	0.000	0.000	0.000	0.000
187	A	196	PHE	0	-0.041	-0.010	14.913	0.085	0.085	0.000	0.000	0.000	0.000
188	A	197	VAL	0	0.006	-0.002	11.478	0.060	0.060	0.000	0.000	0.000	0.000
189	A	198	GLU	-1	-0.876	-0.949	14.872	-0.632	-0.632	0.000	0.000	0.000	0.000
190	A	199	ASN	0	0.017	0.014	17.196	0.083	0.083	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.057	-0.009	16.133	0.055	0.055	0.000	0.000	0.000	0.000
192	A	201	GLN	0	-0.076	-0.036	15.579	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	202	ASP	-1	-0.927	-0.956	19.670	-0.260	-0.260	0.000	0.000	0.000	0.000
194	A	203	LEU	0	-0.033	-0.001	17.531	0.027	0.027	0.000	0.000	0.000	0.000
195	A	204	ASP	-1	-0.811	-0.908	21.387	-0.390	-0.390	0.000	0.000	0.000	0.000
196	A	205	SER	0	0.047	0.004	18.860	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	206	ASP	-1	-0.820	-0.881	20.579	-0.389	-0.389	0.000	0.000	0.000	0.000
198	A	207	TYR	0	-0.001	-0.017	17.969	0.010	0.010	0.000	0.000	0.000	0.000
199	A	208	GLY	0	-0.014	-0.005	22.973	0.030	0.030	0.000	0.000	0.000	0.000
200	A	209	SER	0	-0.042	-0.047	23.172	-0.032	-0.032	0.000	0.000	0.000	0.000
201	A	210	GLY	0	0.060	0.021	20.516	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	211	TYR	0	0.002	0.002	21.095	-0.040	-0.040	0.000	0.000	0.000	0.000
203	A	212	PRO	0	0.064	0.032	22.970	0.026	0.026	0.000	0.000	0.000	0.000
204	A	213	ASN	0	0.005	0.000	25.552	0.011	0.011	0.000	0.000	0.000	0.000
205	A	214	ASP	-1	-0.772	-0.855	26.295	-0.337	-0.337	0.000	0.000	0.000	0.000
206	A	215	PRO	0	-0.007	-0.020	28.135	-0.009	-0.009	0.000	0.000	0.000	0.000
207	A	216	LYS	1	0.818	0.900	26.919	0.345	0.345	0.000	0.000	0.000	0.000
208	A	217	THR	0	0.028	0.015	22.651	-0.022	-0.022	0.000	0.000	0.000	0.000
209	A	218	LYS	1	0.831	0.912	24.907	0.280	0.280	0.000	0.000	0.000	0.000
210	A	219	ALA	0	-0.010	-0.002	27.369	0.006	0.006	0.000	0.000	0.000	0.000
211	A	220	TRP	0	-0.042	-0.018	18.283	0.002	0.002	0.000	0.000	0.000	0.000
212	A	221	LEU	0	0.006	-0.001	20.912	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	222	ARG	1	0.964	0.989	23.947	0.249	0.249	0.000	0.000	0.000	0.000
214	A	223	LYS	1	0.801	0.898	26.221	0.330	0.330	0.000	0.000	0.000	0.000
215	A	224	HIS	1	0.770	0.886	20.782	0.420	0.420	0.000	0.000	0.000	0.000
216	A	225	VAL	0	0.029	0.021	22.501	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	226	ASP	-1	-0.848	-0.907	22.319	-0.179	-0.179	0.000	0.000	0.000	0.000
218	A	227	PRO	0	0.006	-0.003	24.237	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	228	VAL	0	0.017	0.009	24.036	0.012	0.012	0.000	0.000	0.000	0.000
220	A	229	PHE	0	-0.042	-0.032	19.544	0.012	0.012	0.000	0.000	0.000	0.000
221	A	230	GLY	0	0.036	0.012	20.206	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	231	PHE	0	-0.033	-0.022	18.830	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	232	PRO	0	0.045	0.033	15.916	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	233	GLN	0	0.040	-0.010	10.440	0.016	0.016	0.000	0.000	0.000	0.000
225	A	234	PHE	0	-0.011	0.002	12.186	-0.163	-0.163	0.000	0.000	0.000	0.000
226	A	235	VAL	0	0.001	-0.002	13.642	-0.025	-0.025	0.000	0.000	0.000	0.000
227	A	236	ARG	1	0.733	0.867	14.414	0.873	0.873	0.000	0.000	0.000	0.000
228	A	237	PHE	0	0.094	0.038	16.261	0.062	0.062	0.000	0.000	0.000	0.000
229	A	238	SER	0	-0.010	0.002	16.980	0.046	0.046	0.000	0.000	0.000	0.000
230	A	239	TRP	0	-0.063	-0.030	17.630	0.011	0.011	0.000	0.000	0.000	0.000
231	A	240	SER	0	0.036	0.015	21.674	0.009	0.009	0.000	0.000	0.000	0.000
232	A	241	THR	0	-0.025	-0.024	24.589	0.011	0.011	0.000	0.000	0.000	0.000
233	A	242	ALA	0	0.011	0.015	21.649	0.011	0.011	0.000	0.000	0.000	0.000
234	A	243	GLN	0	0.026	-0.006	21.895	0.039	0.039	0.000	0.000	0.000	0.000
235	A	244	ALA	0	-0.018	0.003	25.337	0.019	0.019	0.000	0.000	0.000	0.000
236	A	245	ILE	0	-0.006	0.003	25.538	0.014	0.014	0.000	0.000	0.000	0.000
237	A	246	LEU	0	0.017	0.019	22.430	0.013	0.013	0.000	0.000	0.000	0.000
238	A	247	GLU	-1	-0.903	-0.970	26.984	-0.174	-0.174	0.000	0.000	0.000	0.000
239	A	248	LYS	1	0.742	0.878	30.253	0.206	0.206	0.000	0.000	0.000	0.000
240	A	249	GLU	-1	-0.897	-0.964	28.802	-0.229	-0.229	0.000	0.000	0.000	0.000
241	A	250	ALA	0	-0.053	-0.018	26.634	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	251	GLU	-1	-0.940	-0.963	28.527	-0.104	-0.104	0.000	0.000	0.000	0.000
243	A	252	ASP	-1	-0.946	-0.963	28.837	-0.127	-0.127	0.000	0.000	0.000	0.000
244	A	253	VAL	0	-0.052	-0.032	25.302	0.012	0.012	0.000	0.000	0.000	0.000
245	A	254	ILE	0	-0.051	-0.016	28.619	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	255	TRP	0	0.008	0.001	21.741	0.015	0.015	0.000	0.000	0.000	0.000
247	A	256	GLU	-1	-0.867	-0.925	25.290	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	257	ASP	-1	-0.931	-0.962	26.312	-0.103	-0.103	0.000	0.000	0.000	0.000
249	A	258	SER	0	-0.052	-0.022	29.201	-0.018	-0.018	0.000	0.000	0.000	0.000
250	A	284	PRO	0	0.052	0.009	48.408	0.000	0.000	0.000	0.000	0.000	0.000
251	A	285	HIS	0	0.044	0.015	47.887	0.003	0.003	0.000	0.000	0.000	0.000
252	A	286	ARG	1	0.875	0.918	42.215	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	287	TYR	0	-0.025	0.003	42.551	0.003	0.003	0.000	0.000	0.000	0.000
254	A	288	PHE	0	0.037	0.004	42.572	0.003	0.003	0.000	0.000	0.000	0.000
255	A	289	GLN	0	0.031	0.016	41.643	0.002	0.002	0.000	0.000	0.000	0.000
256	A	290	GLU	-1	-0.860	-0.899	39.335	0.047	0.047	0.000	0.000	0.000	0.000
257	A	291	ARG	1	0.821	0.895	37.600	-0.055	-0.055	0.000	0.000	0.000	0.000
258	A	292	GLY	0	0.009	0.029	37.343	0.003	0.003	0.000	0.000	0.000	0.000
259	A	293	LEU	0	-0.023	-0.011	38.492	0.001	0.001	0.000	0.000	0.000	0.000
260	A	294	GLU	-1	-0.915	-0.964	41.097	0.015	0.015	0.000	0.000	0.000	0.000
261	A	295	ALA	0	-0.023	-0.010	44.248	0.003	0.003	0.000	0.000	0.000	0.000
262	A	296	ALA	0	0.045	0.021	44.226	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	297	SER	0	-0.043	-0.036	45.764	0.000	0.000	0.000	0.000	0.000	0.000
264	A	298	SER	0	-0.007	0.001	43.534	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	299	LEU	0	-0.018	0.008	43.401	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:ASN)