FMO DATABASE

FMODB ID: 3JJ3L

Calculation Name: 3NVM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NVM

Chain ID: A

ChEMBL ID:

UniProt ID: Q8U4M2

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	OptH
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	342
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4900727.245524
FMO2-HF: Nuclear repulsion	4764199.09213
FMO2-HF: Total energy	-136528.153395
FMO2-MP2: Total energy	-136932.805598

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:8:PHE)

Summations of interaction energy for fragment #1(A:8:PHE)

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.
-21.947	-32.762	65.735	-18.283	-36.639	-0.074

Interaction energy analysis for fragmet #1(A:8:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.017

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	10	SER	0	0.026	0.024	3.547	-1.772	0.394	-0.010	-1.009	-1.146	0.003
4	A	11	GLU	-1	-0.914	-0.965	6.757	1.227	1.227	0.000	0.000	0.000	0.000
5	A	12	ASN	0	0.050	0.008	10.366	0.015	0.015	0.000	0.000	0.000	0.000
6	A	13	VAL	0	-0.069	-0.031	13.542	-0.045	-0.045	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.874	0.965	14.836	-0.423	-0.423	0.000	0.000	0.000	0.000
8	A	15	GLY	0	0.022	-0.029	13.459	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	16	ILE	0	0.001	0.032	7.710	0.076	0.076	0.000	0.000	0.000	0.000
10	A	17	TYR	0	-0.023	-0.030	7.279	-0.259	-0.259	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.027	0.016	3.763	0.061	0.266	0.003	-0.091	-0.116	0.000
12	A	19	PHE	0	-0.011	-0.017	2.083	-1.539	0.102	1.444	-1.171	-1.914	0.006
13	A	20	ASP	-1	-0.677	-0.823	2.101	-1.374	-7.263	16.749	-4.303	-6.557	-0.035
14	A	21	GLU	-1	-0.916	-0.953	3.049	-0.731	-0.503	0.031	0.309	-0.568	-0.001
15	A	22	ASN	0	-0.079	-0.031	4.599	1.063	1.121	-0.001	-0.018	-0.039	0.000
16	A	23	GLY	0	-0.039	-0.032	6.266	0.378	0.378	0.000	0.000	0.000	0.000
17	A	24	ASN	0	-0.111	-0.082	7.419	0.404	0.404	0.000	0.000	0.000	0.000
18	A	25	LEU	0	-0.053	-0.040	6.954	0.058	0.058	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.035	0.017	2.868	-1.234	-0.155	0.339	-0.403	-1.016	0.004
20	A	27	GLU	-1	-0.893	-0.962	7.073	-0.176	-0.176	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.944	0.979	7.762	-0.090	-0.090	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.869	0.920	10.326	-0.373	-0.373	0.000	0.000	0.000	0.000
23	A	30	TYR	0	-0.050	-0.027	12.920	0.044	0.044	0.000	0.000	0.000	0.000
24	A	31	PHE	0	-0.030	0.011	13.515	-0.033	-0.033	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.072	-0.021	17.042	-0.047	-0.047	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.843	-0.911	19.661	0.209	0.209	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.903	0.935	20.458	-0.181	-0.181	0.000	0.000	0.000	0.000
28	A	35	PRO	0	0.095	0.051	18.914	0.009	0.009	0.000	0.000	0.000	0.000
29	A	36	GLU	-1	-0.871	-0.960	19.412	0.300	0.300	0.000	0.000	0.000	0.000
30	A	37	LYS	1	0.877	0.928	21.932	-0.230	-0.230	0.000	0.000	0.000	0.000
31	A	38	VAL	0	0.002	0.020	15.562	0.002	0.002	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.039	0.018	15.082	0.033	0.033	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.906	-0.965	17.021	0.377	0.377	0.000	0.000	0.000	0.000
34	A	41	GLN	0	0.020	0.020	17.350	0.003	0.003	0.000	0.000	0.000	0.000
35	A	42	LEU	0	0.064	0.028	10.947	0.009	0.009	0.000	0.000	0.000	0.000
36	A	43	LEU	0	-0.057	-0.022	13.783	0.036	0.036	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.881	0.938	15.257	-0.363	-0.363	0.000	0.000	0.000	0.000
38	A	45	GLY	0	-0.001	0.010	13.551	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	46	GLU	-1	-1.008	-1.014	14.454	0.329	0.329	0.000	0.000	0.000	0.000
40	A	47	ILE	0	0.024	0.005	11.393	0.075	0.075	0.000	0.000	0.000	0.000
41	A	48	THR	0	0.016	0.015	13.766	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	49	LYS	1	1.011	0.985	14.094	-0.141	-0.141	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.862	-0.948	13.473	0.327	0.327	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.010	-0.009	7.665	0.039	0.039	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.903	-0.942	9.740	0.273	0.273	0.000	0.000	0.000	0.000
46	A	53	GLU	-1	-0.906	-0.956	11.632	0.078	0.078	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.011	0.001	6.665	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.015	0.016	5.677	0.019	0.019	0.000	0.000	0.000	0.000
49	A	56	ASN	0	-0.041	-0.027	8.239	-0.312	-0.312	0.000	0.000	0.000	0.000
50	A	57	SER	0	0.000	-0.002	10.419	-0.196	-0.196	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.034	0.010	4.158	-0.372	-0.059	0.000	-0.039	-0.274	0.000
52	A	59	LYS	1	0.968	1.000	6.624	-0.060	-0.060	0.000	0.000	0.000	0.000
53	A	60	GLU	-1	-1.059	-1.003	7.865	-0.528	-0.528	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.886	0.938	8.285	0.405	0.405	0.000	0.000	0.000	0.000
55	A	62	GLY	0	-0.089	-0.036	8.389	-0.084	-0.084	0.000	0.000	0.000	0.000
56	A	63	TYR	0	-0.028	-0.010	2.701	-1.967	-0.285	0.849	-0.535	-1.996	-0.003
57	A	64	ASP	-1	-0.918	-0.971	4.678	-1.975	-1.884	-0.001	-0.010	-0.080	0.000
58	A	65	GLU	-1	-0.911	-0.939	2.109	-9.591	-10.156	11.432	-3.565	-7.303	-0.040
59	A	66	PHE	0	0.029	-0.022	1.811	-2.937	-6.769	16.541	-5.595	-7.114	-0.001
60	A	67	VAL	0	-0.002	0.012	1.823	4.830	-6.459	17.408	-0.488	-5.631	0.003
61	A	68	PHE	0	0.027	0.012	2.720	-0.430	0.755	0.705	-0.732	-1.159	-0.014
62	A	69	GLU	-1	-0.710	-0.850	5.491	1.725	1.725	0.000	0.000	0.000	0.000
63	A	70	HIS	0	0.025	0.035	8.007	-0.226	-0.226	0.000	0.000	0.000	0.000
64	A	71	PRO	0	-0.019	-0.028	10.736	0.000	0.000	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.894	-0.943	12.054	0.323	0.323	0.000	0.000	0.000	0.000
66	A	73	LEU	0	0.024	0.018	8.831	-0.060	-0.060	0.000	0.000	0.000	0.000
67	A	74	SER	0	0.048	0.004	7.972	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.863	0.940	9.478	-0.417	-0.417	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.890	0.932	13.087	-0.469	-0.469	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.032	0.021	8.568	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.947	0.974	10.699	-0.336	-0.336	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-1.042	-0.987	11.910	0.142	0.142	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.003	-0.006	12.011	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	81	GLY	0	-0.050	-0.020	13.077	-0.044	-0.044	0.000	0.000	0.000	0.000
75	A	82	PHE	0	-0.046	-0.018	7.371	-0.071	-0.071	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.021	0.004	7.088	0.165	0.165	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.016	-0.008	6.456	0.040	0.040	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.047	-0.031	5.655	-0.275	-0.275	0.000	0.000	0.000	0.000
79	A	86	THR	0	-0.016	-0.028	6.449	0.356	0.356	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.888	-0.948	5.242	0.885	0.885	0.000	0.000	0.000	0.000
81	A	88	PHE	0	-0.089	0.001	6.724	0.337	0.337	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.048	-0.035	8.874	-0.243	-0.243	0.000	0.000	0.000	0.000
83	A	90	ASN	0	0.115	0.028	3.219	-0.155	0.306	0.018	-0.132	-0.347	0.000
84	A	91	ILE	0	0.060	0.022	3.563	0.080	0.585	0.014	-0.138	-0.382	0.001
85	A	92	ALA	0	-0.017	0.013	3.024	-2.000	-0.972	0.214	-0.328	-0.913	0.003
86	A	93	GLY	0	0.049	-0.018	4.734	-1.852	-1.734	0.000	-0.035	-0.084	0.000
87	A	94	GLU	-1	-1.009	-1.002	7.533	0.618	0.618	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.910	0.958	7.352	-1.393	-1.393	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.055	-0.035	7.952	-0.378	-0.378	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.779	0.884	9.223	-1.774	-1.774	0.000	0.000	0.000	0.000
91	A	98	SER	0	-0.017	-0.006	12.705	-0.179	-0.179	0.000	0.000	0.000	0.000
92	A	99	ASN	0	-0.020	0.002	13.626	-0.060	-0.060	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.047	0.048	15.098	0.005	0.005	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.890	-0.979	16.317	0.410	0.410	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.966	-0.956	13.912	0.395	0.395	0.000	0.000	0.000	0.000
96	A	103	PHE	0	-0.037	-0.017	10.298	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.128	-0.056	15.061	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.034	0.013	17.919	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	106	GLU	-1	-0.810	-0.922	21.129	0.255	0.255	0.000	0.000	0.000	0.000
100	A	107	ASN	0	-0.151	-0.060	23.828	0.010	0.010	0.000	0.000	0.000	0.000
101	A	108	TRP	0	0.041	0.009	19.483	0.026	0.026	0.000	0.000	0.000	0.000
102	A	109	PHE	0	0.034	0.014	21.406	0.018	0.018	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.854	-0.933	23.249	0.227	0.227	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.901	-0.952	19.629	0.376	0.376	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.037	-0.009	14.914	0.012	0.012	0.000	0.000	0.000	0.000
106	A	113	TYR	0	-0.027	-0.008	21.342	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.946	0.981	24.278	-0.264	-0.264	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.034	-0.026	20.467	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	116	GLY	0	0.071	0.053	22.770	0.012	0.012	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.055	-0.049	23.623	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.054	-0.004	25.281	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.057	0.025	21.129	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.004	-0.004	24.850	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.917	0.932	27.245	-0.203	-0.203	0.000	0.000	0.000	0.000
115	A	122	MET	0	-0.049	0.016	23.324	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.825	0.903	20.248	-0.403	-0.403	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.019	0.000	28.030	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	125	GLN	0	-0.020	-0.012	31.538	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.913	-0.950	34.613	0.145	0.145	0.000	0.000	0.000	0.000
120	A	127	GLN	0	0.014	0.011	37.653	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	128	SER	0	0.017	-0.008	40.433	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	129	GLY	0	-0.027	-0.005	42.956	0.000	0.000	0.000	0.000	0.000	0.000
123	A	130	ALA	0	0.010	-0.005	45.784	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.906	0.950	38.137	-0.142	-0.142	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.798	-0.900	42.596	0.100	0.100	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.911	0.933	43.954	-0.086	-0.086	0.000	0.000	0.000	0.000
127	A	134	MET	0	0.001	0.026	40.939	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	135	VAL	0	-0.005	0.002	39.572	0.000	0.000	0.000	0.000	0.000	0.000
129	A	136	ILE	0	0.002	0.005	42.161	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	137	GLN	0	0.035	0.029	44.912	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	138	ALA	0	0.036	0.027	40.424	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	139	ILE	0	-0.063	-0.062	41.303	0.002	0.002	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.906	-0.954	43.236	0.073	0.073	0.000	0.000	0.000	0.000
134	A	141	ALA	0	-0.023	0.004	43.670	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.105	-0.055	38.737	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.890	-0.941	42.750	0.080	0.080	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.873	-0.951	45.988	0.064	0.064	0.000	0.000	0.000	0.000
138	A	149	ILE	0	-0.005	-0.021	41.352	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	150	ASN	0	-0.121	-0.057	43.980	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.016	0.009	44.901	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	152	LEU	0	0.020	0.009	45.837	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.006	0.012	41.536	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.086	-0.035	44.818	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.809	0.907	47.493	-0.045	-0.045	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.016	0.038	43.825	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	157	ARG	1	0.928	0.959	42.686	-0.051	-0.051	0.000	0.000	0.000	0.000
147	A	158	GLU	-1	-0.819	-0.921	47.848	0.037	0.037	0.000	0.000	0.000	0.000
148	A	159	TRP	0	-0.002	0.005	49.206	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.027	-0.016	43.796	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	SER	0	-0.003	-0.019	47.577	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.054	-0.017	49.606	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	163	HIS	0	-0.067	-0.039	49.154	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	164	PHE	0	0.015	0.003	44.702	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	165	PRO	0	0.039	0.028	48.147	0.003	0.003	0.000	0.000	0.000	0.000
155	A	166	GLU	-1	-0.779	-0.897	46.947	0.015	0.015	0.000	0.000	0.000	0.000
156	A	167	LEU	0	-0.015	0.006	41.363	0.002	0.002	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.941	-0.975	43.526	0.042	0.042	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.931	-0.963	44.125	0.028	0.028	0.000	0.000	0.000	0.000
159	A	170	LEU	0	-0.068	-0.031	41.019	0.001	0.001	0.000	0.000	0.000	0.000
160	A	171	LEU	0	-0.080	-0.034	37.424	0.003	0.003	0.000	0.000	0.000	0.000
161	A	172	PRO	0	0.043	0.021	38.572	0.002	0.002	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.857	0.923	34.465	-0.077	-0.077	0.000	0.000	0.000	0.000
163	A	174	HIS	0	0.147	0.044	37.443	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	175	PRO	0	-0.001	-0.007	33.792	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	176	GLN	0	0.018	0.026	33.817	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	177	TYR	0	0.042	0.029	34.761	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	178	VAL	0	-0.074	-0.029	37.671	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	179	ALA	0	0.036	0.010	34.388	0.000	0.000	0.000	0.000	0.000	0.000
169	A	180	PHE	0	0.036	0.028	36.113	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	181	VAL	0	0.047	0.020	38.866	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.861	0.933	37.203	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	183	THR	0	-0.038	-0.031	34.508	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	VAL	0	-0.005	0.017	37.893	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.035	-0.002	40.713	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	186	HIS	0	0.044	0.024	43.993	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.966	0.980	45.036	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	188	ASP	-1	-0.918	-0.983	45.733	0.004	0.004	0.000	0.000	0.000	0.000
178	A	189	ASN	0	-0.107	-0.043	42.402	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	190	ILE	0	-0.053	-0.010	40.732	0.001	0.001	0.000	0.000	0.000	0.000
180	A	191	ASN	0	0.005	0.005	38.072	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.876	-0.965	37.532	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.957	-1.006	34.482	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	194	VAL	0	-0.021	-0.003	33.524	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.068	0.003	35.017	0.005	0.005	0.000	0.000	0.000	0.000
185	A	196	ARG	1	0.970	0.979	29.365	0.031	0.031	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.927	-0.964	29.079	0.028	0.028	0.000	0.000	0.000	0.000
187	A	198	LEU	0	-0.001	0.007	29.878	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.039	-0.025	29.291	0.009	0.009	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.082	-0.023	30.205	0.003	0.003	0.000	0.000	0.000	0.000
190	A	201	SER	0	0.000	-0.012	32.330	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.796	-0.917	32.830	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.981	-0.986	35.347	0.018	0.018	0.000	0.000	0.000	0.000
193	A	204	LYS	1	0.917	0.941	35.252	-0.037	-0.037	0.000	0.000	0.000	0.000
194	A	205	ILE	0	0.062	0.046	35.325	0.002	0.002	0.000	0.000	0.000	0.000
195	A	206	LYS	1	0.931	0.954	37.821	0.012	0.012	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.877	0.934	40.848	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	208	ILE	0	0.055	0.031	39.491	0.003	0.003	0.000	0.000	0.000	0.000
198	A	209	LEU	0	0.011	0.000	40.203	0.000	0.000	0.000	0.000	0.000	0.000
199	A	210	GLU	-1	-1.013	-0.995	43.286	0.006	0.006	0.000	0.000	0.000	0.000
200	A	211	ALA	0	0.041	0.025	44.598	0.001	0.001	0.000	0.000	0.000	0.000
201	A	212	LYS	1	0.911	0.966	45.499	0.000	0.000	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.965	-0.982	47.252	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	214	LYS	1	0.877	0.976	49.497	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	215	THR	0	-0.085	-0.044	50.372	0.002	0.002	0.000	0.000	0.000	0.000
205	A	216	MET	0	-0.059	-0.029	52.805	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	217	GLY	0	0.065	0.018	53.364	0.002	0.002	0.000	0.000	0.000	0.000
207	A	218	ALA	0	-0.076	-0.031	54.346	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	219	TRP	0	-0.020	0.001	52.567	0.001	0.001	0.000	0.000	0.000	0.000
209	A	220	MET	0	-0.013	0.056	52.345	0.001	0.001	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.886	-0.967	51.254	0.018	0.018	0.000	0.000	0.000	0.000
211	A	222	GLN	0	0.063	0.018	50.975	0.002	0.002	0.000	0.000	0.000	0.000
212	A	223	THR	0	-0.045	-0.074	51.373	0.001	0.001	0.000	0.000	0.000	0.000
213	A	224	ASP	-1	-0.812	-0.898	46.856	0.028	0.028	0.000	0.000	0.000	0.000
214	A	225	ILE	0	-0.023	-0.038	45.702	0.003	0.003	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.927	-0.957	47.900	0.040	0.040	0.000	0.000	0.000	0.000
216	A	227	VAL	0	0.000	-0.009	45.627	0.003	0.003	0.000	0.000	0.000	0.000
217	A	228	VAL	0	0.026	0.037	42.366	0.005	0.005	0.000	0.000	0.000	0.000
218	A	229	ARG	1	0.919	0.941	42.863	-0.048	-0.048	0.000	0.000	0.000	0.000
219	A	230	GLN	0	0.055	0.018	44.665	0.003	0.003	0.000	0.000	0.000	0.000
220	A	231	LEU	0	-0.003	-0.001	40.401	0.004	0.004	0.000	0.000	0.000	0.000
221	A	232	ALA	0	-0.130	-0.074	39.497	0.006	0.006	0.000	0.000	0.000	0.000
222	A	233	GLU	-1	-0.924	-0.967	39.627	0.071	0.071	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.899	-0.938	39.837	0.075	0.075	0.000	0.000	0.000	0.000
224	A	235	ILE	0	0.058	0.018	35.025	0.007	0.007	0.000	0.000	0.000	0.000
225	A	240	GLN	0	0.023	-0.002	33.298	0.011	0.011	0.000	0.000	0.000	0.000
226	A	241	LEU	0	0.079	0.027	37.412	0.006	0.006	0.000	0.000	0.000	0.000
227	A	242	ARG	1	0.970	0.991	36.851	-0.087	-0.087	0.000	0.000	0.000	0.000
228	A	243	LYS	1	0.935	0.971	28.920	-0.151	-0.151	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.890	0.962	33.423	-0.114	-0.114	0.000	0.000	0.000	0.000
230	A	245	LEU	0	0.008	0.035	35.737	0.006	0.006	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.942	-0.992	34.421	0.121	0.121	0.000	0.000	0.000	0.000
232	A	247	ASP	-1	-0.886	-0.964	30.292	0.172	0.172	0.000	0.000	0.000	0.000
233	A	248	TYR	0	-0.092	-0.038	32.554	0.008	0.008	0.000	0.000	0.000	0.000
234	A	249	ILE	0	-0.032	-0.027	35.097	0.003	0.003	0.000	0.000	0.000	0.000
235	A	250	ASP	-1	-0.886	-0.941	30.500	0.189	0.189	0.000	0.000	0.000	0.000
236	A	251	ARG	1	0.956	0.989	29.663	-0.205	-0.205	0.000	0.000	0.000	0.000
237	A	252	ALA	0	-0.005	-0.010	32.035	0.004	0.004	0.000	0.000	0.000	0.000
238	A	253	MET	0	-0.088	-0.041	35.054	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	254	ASP	-1	-0.882	-0.946	30.390	0.204	0.204	0.000	0.000	0.000	0.000
240	A	255	ASP	-1	-0.933	-0.972	33.830	0.151	0.151	0.000	0.000	0.000	0.000
241	A	256	VAL	0	-0.004	0.003	36.228	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	257	ALA	0	-0.024	-0.027	37.830	-0.006	-0.006	0.000	0.000	0.000	0.000
243	A	258	PRO	0	0.097	0.062	33.702	0.000	0.000	0.000	0.000	0.000	0.000
244	A	259	ASN	0	-0.076	-0.029	34.845	0.009	0.009	0.000	0.000	0.000	0.000
245	A	260	LEU	0	-0.019	-0.038	36.875	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	261	LYS	1	0.760	0.901	30.713	-0.195	-0.195	0.000	0.000	0.000	0.000
247	A	262	ALA	0	-0.053	-0.026	32.247	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	263	LEU	0	-0.041	-0.007	33.796	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	264	VAL	0	-0.080	-0.047	36.816	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	265	GLY	0	0.022	0.022	34.371	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	266	ALA	0	0.076	0.023	34.366	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	267	LYS	1	0.963	0.999	36.043	-0.126	-0.126	0.000	0.000	0.000	0.000
253	A	268	LEU	0	0.021	0.004	38.541	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	269	ALA	0	0.038	0.018	38.496	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	270	ALA	0	0.098	0.044	39.770	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	271	ARG	1	0.832	0.931	41.493	-0.092	-0.092	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.034	-0.015	43.296	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	273	ILE	0	0.010	0.001	41.375	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	274	SER	0	0.036	0.015	45.407	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	275	LEU	0	-0.050	-0.014	47.287	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	276	ALA	0	-0.036	-0.018	49.061	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	277	GLY	0	-0.006	0.015	49.866	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	278	GLY	0	-0.056	-0.039	47.956	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	279	LEU	0	0.022	0.016	43.106	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.977	0.988	46.837	-0.080	-0.080	0.000	0.000	0.000	0.000
266	A	281	GLU	-1	-0.836	-0.938	49.660	0.081	0.081	0.000	0.000	0.000	0.000
267	A	282	LEU	0	0.018	0.012	45.090	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	283	ALA	0	0.010	-0.003	47.473	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	284	MET	0	-0.158	-0.057	48.714	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	285	MET	0	-0.060	-0.008	50.527	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	286	PRO	0	0.013	0.011	50.847	0.003	0.003	0.000	0.000	0.000	0.000
272	A	287	SER	0	0.061	0.014	50.089	0.001	0.001	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.028	-0.022	51.108	0.001	0.001	0.000	0.000	0.000	0.000
274	A	289	THR	0	0.041	0.007	53.297	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	290	ILE	0	0.083	0.044	47.310	0.000	0.000	0.000	0.000	0.000	0.000
276	A	291	GLN	0	-0.107	-0.060	49.722	0.000	0.000	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.031	-0.024	51.080	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	293	LEU	0	0.057	0.043	49.163	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	294	GLY	0	-0.021	-0.062	49.887	0.003	0.003	0.000	0.000	0.000	0.000
280	A	295	ALA	0	-0.175	-0.040	50.807	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	296	GLU	-1	-0.903	-0.926	53.810	0.052	0.052	0.000	0.000	0.000	0.000
282	A	309	PRO	0	0.058	0.036	56.962	0.001	0.001	0.000	0.000	0.000	0.000
283	A	310	LYS	1	0.961	0.971	49.889	-0.059	-0.059	0.000	0.000	0.000	0.000
284	A	311	HIS	1	0.933	0.919	52.694	-0.058	-0.058	0.000	0.000	0.000	0.000
285	A	312	GLY	0	0.094	0.033	51.150	0.000	0.000	0.000	0.000	0.000	0.000
286	A	313	VAL	0	0.070	0.060	45.788	0.001	0.001	0.000	0.000	0.000	0.000
287	A	314	ILE	0	0.058	0.040	44.991	0.002	0.002	0.000	0.000	0.000	0.000
288	A	315	TYR	0	-0.066	-0.050	44.869	0.003	0.003	0.000	0.000	0.000	0.000
289	A	316	GLN	0	-0.084	-0.037	42.971	0.002	0.002	0.000	0.000	0.000	0.000
290	A	317	TYR	0	0.049	0.034	37.227	0.000	0.000	0.000	0.000	0.000	0.000
291	A	318	PRO	0	0.082	0.032	37.088	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	319	ALA	0	-0.019	-0.022	39.686	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	320	ILE	0	-0.015	0.014	41.266	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	321	ASN	0	-0.014	-0.013	42.893	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	322	ARG	1	0.983	0.999	36.970	-0.097	-0.097	0.000	0.000	0.000	0.000
296	A	323	SER	0	-0.031	-0.012	43.505	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	324	PRO	0	0.034	0.037	46.362	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	325	TRP	0	0.104	0.009	50.093	0.002	0.002	0.000	0.000	0.000	0.000
299	A	326	TRP	0	0.028	0.012	52.065	0.002	0.002	0.000	0.000	0.000	0.000
300	A	327	GLN	0	0.022	0.004	48.524	0.002	0.002	0.000	0.000	0.000	0.000
301	A	328	ARG	1	0.859	0.950	47.773	-0.062	-0.062	0.000	0.000	0.000	0.000
302	A	329	GLY	0	0.031	0.021	49.559	0.002	0.002	0.000	0.000	0.000	0.000
303	A	330	LYS	1	0.915	0.972	49.946	-0.063	-0.063	0.000	0.000	0.000	0.000
304	A	331	ILE	0	0.032	0.005	44.149	0.002	0.002	0.000	0.000	0.000	0.000
305	A	332	ALA	0	0.034	0.018	46.522	0.004	0.004	0.000	0.000	0.000	0.000
306	A	333	ARG	1	0.940	0.983	47.976	-0.063	-0.063	0.000	0.000	0.000	0.000
307	A	334	ALA	0	-0.053	-0.031	45.373	0.002	0.002	0.000	0.000	0.000	0.000
308	A	335	LEU	0	0.045	0.020	41.486	0.003	0.003	0.000	0.000	0.000	0.000
309	A	336	ALA	0	0.029	0.018	44.617	0.004	0.004	0.000	0.000	0.000	0.000
310	A	337	GLY	0	-0.022	-0.004	47.119	0.000	0.000	0.000	0.000	0.000	0.000
311	A	338	LYS	1	0.909	0.949	41.451	-0.101	-0.101	0.000	0.000	0.000	0.000
312	A	339	LEU	0	0.062	0.019	41.492	0.004	0.004	0.000	0.000	0.000	0.000
313	A	340	ALA	0	0.040	0.035	43.620	0.002	0.002	0.000	0.000	0.000	0.000
314	A	341	ILE	0	-0.043	-0.013	41.858	0.000	0.000	0.000	0.000	0.000	0.000
315	A	342	ALA	0	0.024	0.010	40.157	0.002	0.002	0.000	0.000	0.000	0.000
316	A	343	ALA	0	0.066	0.026	41.484	0.003	0.003	0.000	0.000	0.000	0.000
317	A	344	ARG	1	0.931	0.970	44.010	-0.101	-0.101	0.000	0.000	0.000	0.000
318	A	345	VAL	0	-0.008	0.003	39.358	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	346	ASP	-1	-0.666	-0.837	38.730	0.145	0.145	0.000	0.000	0.000	0.000
320	A	347	TYR	0	-0.112	-0.045	41.214	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	348	PHE	0	-0.099	-0.055	44.326	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	349	SER	0	-0.001	-0.001	40.248	0.000	0.000	0.000	0.000	0.000	0.000
323	A	350	GLY	0	0.038	0.024	38.149	0.005	0.005	0.000	0.000	0.000	0.000
324	A	351	GLU	-1	-0.956	-0.973	35.756	0.163	0.163	0.000	0.000	0.000	0.000
325	A	352	TYR	0	-0.005	-0.015	30.461	-0.008	-0.008	0.000	0.000	0.000	0.000
326	A	353	ILE	0	0.038	0.005	33.521	0.006	0.006	0.000	0.000	0.000	0.000
327	A	354	ALA	0	0.021	0.003	33.164	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	355	GLU	-1	-0.861	-0.939	29.802	0.188	0.188	0.000	0.000	0.000	0.000
329	A	356	GLU	-1	-0.886	-0.928	33.022	0.143	0.143	0.000	0.000	0.000	0.000
330	A	357	LEU	0	0.029	0.012	35.896	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	358	LYS	1	0.901	0.963	30.376	-0.196	-0.196	0.000	0.000	0.000	0.000
332	A	359	LYS	1	0.987	0.995	33.982	-0.155	-0.155	0.000	0.000	0.000	0.000
333	A	360	GLU	-1	-0.978	-1.007	36.085	0.109	0.109	0.000	0.000	0.000	0.000
334	A	361	LEU	0	-0.074	-0.038	39.336	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	362	GLU	-1	-0.936	-0.977	34.356	0.138	0.138	0.000	0.000	0.000	0.000
336	A	363	ALA	0	-0.118	-0.067	38.734	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	364	ARG	1	0.995	1.007	40.555	-0.092	-0.092	0.000	0.000	0.000	0.000
338	A	365	ILE	0	-0.019	-0.024	41.091	-0.007	-0.007	0.000	0.000	0.000	0.000
339	A	366	ARG	1	0.953	0.968	36.651	-0.114	-0.114	0.000	0.000	0.000	0.000
340	A	367	GLU	-1	-0.872	-0.918	42.941	0.078	0.078	0.000	0.000	0.000	0.000
341	A	368	ILE	0	-0.167	-0.063	46.045	-0.005	-0.005	0.000	0.000	0.000	0.000
342	A	369	LYS	1	0.908	0.960	44.214	-0.078	-0.078	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PHE)