FMO DATABASE

FMODB ID: 988N2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4892406.048775
FMO2-HF: Nuclear repulsion	4755869.900509
FMO2-HF: Total energy	-136536.148266
FMO2-MP2: Total energy	-136939.774792

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.
-28	-9.716	20.584	-13.057	-25.807	-0.052

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 : 0.010 / 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	10	SER	0	0.007	-0.005	3.743	0.514	2.009	-0.011	-0.751	-0.733	0.002
4	A	11	GLU	-1	-0.914	-0.962	6.984	0.992	0.992	0.000	0.000	0.000	0.000
5	A	12	ASN	0	0.053	0.020	10.593	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	13	VAL	0	-0.019	-0.031	13.468	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	14	ARG	1	0.775	0.890	15.683	-0.087	-0.087	0.000	0.000	0.000	0.000
8	A	15	GLY	0	0.022	-0.005	13.934	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	16	ILE	0	-0.028	0.009	7.560	0.049	0.049	0.000	0.000	0.000	0.000
10	A	17	TYR	0	-0.044	-0.040	7.954	-0.091	-0.091	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.035	0.019	4.143	-0.145	0.023	0.000	-0.090	-0.078	0.000
12	A	19	PHE	0	-0.033	-0.027	2.626	-0.235	0.808	0.170	-0.366	-0.847	0.003
13	A	20	ASP	-1	-0.733	-0.855	2.337	-3.985	-0.948	2.831	-2.665	-3.202	-0.024
14	A	21	GLU	-1	-0.891	-0.935	3.608	-2.665	-2.247	0.006	-0.089	-0.335	0.000
15	A	22	ASN	0	-0.123	-0.079	4.790	0.736	0.767	-0.001	-0.008	-0.021	0.000
16	A	23	GLY	0	0.001	0.016	6.542	0.276	0.276	0.000	0.000	0.000	0.000
17	A	24	ASN	0	-0.055	-0.041	7.549	0.349	0.349	0.000	0.000	0.000	0.000
18	A	25	LEU	0	-0.047	-0.023	6.888	-0.045	-0.045	0.000	0.000	0.000	0.000
19	A	26	ILE	0	-0.016	0.011	4.281	-0.572	0.010	0.012	-0.128	-0.466	0.001
20	A	27	GLU	-1	-0.805	-0.874	7.527	-0.191	-0.191	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.911	0.957	8.329	0.106	0.106	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.764	0.873	10.840	-0.161	-0.161	0.000	0.000	0.000	0.000
23	A	30	TYR	0	-0.003	-0.008	12.852	0.042	0.042	0.000	0.000	0.000	0.000
24	A	31	PHE	0	-0.007	-0.001	13.747	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	32	THR	0	-0.065	-0.058	17.194	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.873	-0.924	19.933	0.158	0.158	0.000	0.000	0.000	0.000
27	A	34	LYS	1	0.850	0.902	20.914	-0.140	-0.140	0.000	0.000	0.000	0.000
28	A	35	PRO	0	0.055	0.034	19.277	0.018	0.018	0.000	0.000	0.000	0.000
29	A	36	GLU	-1	-0.852	-0.935	19.612	0.217	0.217	0.000	0.000	0.000	0.000
30	A	37	LYS	1	0.905	0.951	21.633	-0.163	-0.163	0.000	0.000	0.000	0.000
31	A	38	VAL	0	0.030	0.026	15.625	0.025	0.025	0.000	0.000	0.000	0.000
32	A	39	LEU	0	0.032	0.019	15.288	0.062	0.062	0.000	0.000	0.000	0.000
33	A	40	ASP	-1	-0.821	-0.891	17.467	0.391	0.391	0.000	0.000	0.000	0.000
34	A	41	GLN	0	0.005	0.016	17.577	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	42	LEU	0	0.057	0.022	11.360	0.033	0.033	0.000	0.000	0.000	0.000
36	A	43	LEU	0	-0.011	-0.006	13.760	0.100	0.100	0.000	0.000	0.000	0.000
37	A	44	LYS	1	0.747	0.863	15.598	-0.377	-0.377	0.000	0.000	0.000	0.000
38	A	45	GLY	0	0.003	0.007	13.696	0.006	0.006	0.000	0.000	0.000	0.000
39	A	46	GLU	-1	-0.910	-0.948	14.424	0.437	0.437	0.000	0.000	0.000	0.000
40	A	47	ILE	0	0.028	0.014	11.576	0.014	0.014	0.000	0.000	0.000	0.000
41	A	48	THR	0	0.005	0.002	13.552	-0.070	-0.070	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.949	0.946	14.035	-0.110	-0.110	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.762	-0.853	13.791	0.198	0.198	0.000	0.000	0.000	0.000
44	A	51	LEU	0	0.012	0.013	8.182	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.878	-0.945	9.711	0.310	0.310	0.000	0.000	0.000	0.000
46	A	53	GLU	-1	-0.795	-0.868	11.310	0.052	0.052	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.020	0.002	7.000	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.001	0.002	5.468	-0.066	-0.066	0.000	0.000	0.000	0.000
49	A	56	ASN	0	-0.062	-0.036	7.657	-0.225	-0.225	0.000	0.000	0.000	0.000
50	A	57	SER	0	-0.027	-0.041	9.838	-0.129	-0.129	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.017	-0.001	3.539	-0.402	-0.044	0.005	-0.053	-0.310	0.000
52	A	59	LYS	1	0.875	0.943	6.367	-0.157	-0.157	0.000	0.000	0.000	0.000
53	A	60	GLU	-1	-0.928	-0.962	7.699	-0.295	-0.295	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.746	0.866	7.792	0.350	0.350	0.000	0.000	0.000	0.000
55	A	62	GLY	0	-0.029	-0.006	7.814	-0.084	-0.084	0.000	0.000	0.000	0.000
56	A	63	TYR	0	-0.031	-0.005	2.470	-1.528	0.027	2.850	-0.943	-3.462	-0.003
57	A	64	ASP	-1	-0.872	-0.944	4.427	-0.757	-0.680	-0.001	-0.008	-0.068	0.000
58	A	65	GLU	-1	-0.932	-0.947	2.527	-10.689	-7.101	4.026	-2.748	-4.866	-0.026
59	A	66	PHE	0	0.021	-0.001	2.678	-3.981	-0.434	2.083	-1.705	-3.926	-0.001
60	A	67	VAL	0	-0.009	-0.004	1.982	-2.940	-3.737	7.275	-2.030	-4.448	0.009
61	A	68	PHE	0	0.028	0.010	2.834	1.606	2.664	0.500	-0.578	-0.980	-0.009
62	A	69	GLU	-1	-0.661	-0.784	5.694	1.209	1.209	0.000	0.000	0.000	0.000
63	A	70	HIS	0	0.023	0.011	8.390	-0.439	-0.439	0.000	0.000	0.000	0.000
64	A	71	PRO	0	0.023	0.013	10.508	0.105	0.105	0.000	0.000	0.000	0.000
65	A	72	GLU	-1	-0.802	-0.875	12.337	0.590	0.590	0.000	0.000	0.000	0.000
66	A	73	LEU	0	0.026	0.022	9.114	-0.077	-0.077	0.000	0.000	0.000	0.000
67	A	74	SER	0	-0.027	-0.020	8.657	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.686	0.816	9.736	-0.678	-0.678	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.819	0.870	13.427	-0.613	-0.613	0.000	0.000	0.000	0.000
70	A	77	ALA	0	0.017	0.019	9.129	-0.093	-0.093	0.000	0.000	0.000	0.000
71	A	78	LYS	1	0.834	0.907	10.689	-1.225	-1.225	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.859	-0.894	12.780	0.405	0.405	0.000	0.000	0.000	0.000
73	A	80	LEU	0	-0.033	-0.005	12.448	-0.062	-0.062	0.000	0.000	0.000	0.000
74	A	81	GLY	0	-0.012	-0.006	13.693	-0.062	-0.062	0.000	0.000	0.000	0.000
75	A	82	PHE	0	-0.026	-0.011	7.809	-0.065	-0.065	0.000	0.000	0.000	0.000
76	A	83	SER	0	-0.013	-0.034	7.982	0.159	0.159	0.000	0.000	0.000	0.000
77	A	84	ALA	0	-0.004	0.018	6.757	0.265	0.265	0.000	0.000	0.000	0.000
78	A	85	THR	0	-0.016	-0.016	6.101	-0.615	-0.615	0.000	0.000	0.000	0.000
79	A	86	THR	0	-0.022	-0.029	6.731	0.606	0.606	0.000	0.000	0.000	0.000
80	A	87	GLU	-1	-0.921	-0.962	5.463	1.951	1.951	0.000	0.000	0.000	0.000
81	A	88	PHE	0	-0.039	-0.003	7.676	0.438	0.438	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.032	-0.011	9.161	-0.225	-0.225	0.000	0.000	0.000	0.000
83	A	90	ASN	0	0.031	0.001	3.954	-1.799	-1.329	0.035	-0.187	-0.317	0.000
84	A	91	ILE	0	0.027	0.005	2.541	-1.429	-0.750	0.610	-0.367	-0.921	-0.002
85	A	92	ALA	0	-0.003	0.009	2.675	-1.444	-0.602	0.194	-0.313	-0.722	-0.002
86	A	93	GLY	0	0.046	0.010	4.122	-0.196	-0.063	0.000	-0.028	-0.105	0.000
87	A	94	GLU	-1	-0.823	-0.917	6.931	0.329	0.329	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.731	0.835	7.139	0.232	0.232	0.000	0.000	0.000	0.000
89	A	96	LEU	0	-0.048	-0.033	7.910	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	97	ARG	1	0.651	0.785	8.794	-0.950	-0.950	0.000	0.000	0.000	0.000
91	A	98	SER	0	-0.044	-0.026	11.858	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	99	ASN	0	-0.041	0.000	12.793	-0.054	-0.054	0.000	0.000	0.000	0.000
93	A	100	PRO	0	0.026	0.023	14.478	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	101	GLU	-1	-0.854	-0.951	15.813	0.008	0.008	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-0.806	-0.865	13.167	-0.220	-0.220	0.000	0.000	0.000	0.000
96	A	103	PHE	0	-0.029	-0.013	10.641	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	104	LEU	0	-0.081	-0.035	15.182	0.022	0.022	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.020	0.012	18.400	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	106	GLU	-1	-0.890	-0.961	21.397	0.016	0.016	0.000	0.000	0.000	0.000
100	A	107	ASN	0	-0.077	-0.049	23.896	0.002	0.002	0.000	0.000	0.000	0.000
101	A	108	TRP	0	0.045	0.025	19.220	0.030	0.030	0.000	0.000	0.000	0.000
102	A	109	PHE	0	0.015	0.010	21.172	0.023	0.023	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.860	-0.924	22.803	0.081	0.081	0.000	0.000	0.000	0.000
104	A	111	GLU	-1	-0.807	-0.885	20.686	0.119	0.119	0.000	0.000	0.000	0.000
105	A	112	TYR	0	0.033	0.000	14.791	0.035	0.035	0.000	0.000	0.000	0.000
106	A	113	TYR	0	-0.028	-0.004	21.186	0.018	0.018	0.000	0.000	0.000	0.000
107	A	114	LYS	1	0.855	0.923	23.077	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	115	VAL	0	0.002	-0.002	20.489	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	116	GLY	0	0.059	0.042	22.704	0.015	0.015	0.000	0.000	0.000	0.000
110	A	117	VAL	0	-0.019	-0.003	23.434	0.005	0.005	0.000	0.000	0.000	0.000
111	A	118	ALA	0	-0.023	-0.008	25.765	0.000	0.000	0.000	0.000	0.000	0.000
112	A	119	LEU	0	0.011	0.001	20.674	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	THR	0	-0.035	-0.029	24.826	0.009	0.009	0.000	0.000	0.000	0.000
114	A	121	ARG	1	0.917	0.946	27.076	-0.133	-0.133	0.000	0.000	0.000	0.000
115	A	122	MET	0	-0.028	0.017	23.516	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	123	ARG	1	0.848	0.907	20.299	-0.356	-0.356	0.000	0.000	0.000	0.000
117	A	124	ILE	0	-0.010	0.001	28.097	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	125	GLN	0	-0.022	-0.004	31.595	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	126	GLU	-1	-0.906	-0.947	34.595	0.113	0.113	0.000	0.000	0.000	0.000
120	A	127	GLN	0	0.018	0.004	37.601	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	128	SER	0	0.041	0.010	40.574	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	129	GLY	0	-0.017	-0.009	43.129	0.002	0.002	0.000	0.000	0.000	0.000
123	A	130	ALA	0	0.010	0.007	45.490	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	131	ARG	1	0.820	0.882	38.243	-0.132	-0.132	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.781	-0.898	42.554	0.101	0.101	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.821	0.893	44.174	-0.085	-0.085	0.000	0.000	0.000	0.000
127	A	134	MET	0	-0.035	0.006	41.304	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	135	VAL	0	0.010	-0.001	39.600	0.002	0.002	0.000	0.000	0.000	0.000
129	A	136	ILE	0	-0.022	0.004	42.265	0.001	0.001	0.000	0.000	0.000	0.000
130	A	137	GLN	0	-0.014	-0.005	45.462	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	138	ALA	0	-0.003	0.001	40.631	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	139	ILE	0	-0.031	-0.027	41.297	0.003	0.003	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.840	-0.916	43.788	0.090	0.090	0.000	0.000	0.000	0.000
134	A	141	ALA	0	0.037	0.020	44.204	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	142	LEU	0	-0.050	-0.021	39.450	0.001	0.001	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.826	-0.899	43.167	0.103	0.103	0.000	0.000	0.000	0.000
137	A	144	ASP	-1	-0.875	-0.930	46.218	0.080	0.080	0.000	0.000	0.000	0.000
138	A	149	ILE	0	-0.042	-0.033	41.281	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	150	ASN	0	-0.119	-0.067	44.075	0.002	0.002	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.004	0.008	45.138	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	152	LEU	0	-0.016	0.002	45.097	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	153	VAL	0	-0.017	-0.018	41.615	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.038	-0.011	44.913	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	155	ARG	1	0.777	0.841	47.604	-0.069	-0.069	0.000	0.000	0.000	0.000
145	A	156	LEU	0	-0.005	0.019	44.398	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	157	ARG	1	0.805	0.902	42.711	-0.093	-0.093	0.000	0.000	0.000	0.000
147	A	158	GLU	-1	-0.769	-0.874	48.280	0.065	0.065	0.000	0.000	0.000	0.000
148	A	159	TRP	0	-0.044	-0.010	49.795	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	160	TYR	0	-0.011	-0.027	43.672	0.000	0.000	0.000	0.000	0.000	0.000
150	A	161	SER	0	-0.028	-0.003	48.312	0.000	0.000	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.059	-0.021	50.372	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	163	HIS	0	-0.024	0.001	49.499	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	164	PHE	0	0.052	0.010	45.255	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	165	PRO	0	0.044	0.016	48.832	0.004	0.004	0.000	0.000	0.000	0.000
155	A	166	GLU	-1	-0.751	-0.862	47.351	0.057	0.057	0.000	0.000	0.000	0.000
156	A	167	LEU	0	-0.011	0.006	41.757	0.003	0.003	0.000	0.000	0.000	0.000
157	A	168	ASP	-1	-0.756	-0.864	43.857	0.088	0.088	0.000	0.000	0.000	0.000
158	A	169	GLU	-1	-0.962	-0.975	44.704	0.071	0.071	0.000	0.000	0.000	0.000
159	A	170	LEU	0	-0.025	-0.002	42.003	0.005	0.005	0.000	0.000	0.000	0.000
160	A	171	LEU	0	-0.051	-0.014	37.379	0.007	0.007	0.000	0.000	0.000	0.000
161	A	172	PRO	0	0.035	0.018	39.479	0.003	0.003	0.000	0.000	0.000	0.000
162	A	173	LYS	1	0.919	0.964	34.757	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	174	HIS	0	0.111	0.032	37.268	0.005	0.005	0.000	0.000	0.000	0.000
164	A	175	PRO	0	0.002	0.002	33.813	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	176	GLN	0	0.017	0.004	34.490	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	177	TYR	0	-0.015	0.001	35.341	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	178	VAL	0	0.007	-0.012	37.860	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	179	ALA	0	-0.003	0.010	34.397	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	180	PHE	0	0.064	0.043	36.270	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	181	VAL	0	0.054	0.013	38.614	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	182	LYS	1	0.793	0.898	37.425	-0.096	-0.096	0.000	0.000	0.000	0.000
172	A	183	THR	0	-0.034	-0.030	34.697	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	184	VAL	0	-0.016	0.003	38.027	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	185	GLY	0	-0.010	0.009	41.095	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	186	HIS	0	0.012	0.028	44.112	0.002	0.002	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.916	0.947	45.356	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	188	ASP	-1	-0.818	-0.910	46.453	0.042	0.042	0.000	0.000	0.000	0.000
178	A	189	ASN	0	-0.069	-0.031	42.855	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	190	ILE	0	-0.032	-0.006	41.369	0.003	0.003	0.000	0.000	0.000	0.000
180	A	191	ASN	0	0.009	0.000	38.894	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	192	GLU	-1	-0.793	-0.904	37.728	0.052	0.052	0.000	0.000	0.000	0.000
182	A	193	GLU	-1	-0.946	-0.977	34.447	0.046	0.046	0.000	0.000	0.000	0.000
183	A	194	VAL	0	0.018	-0.005	33.731	0.006	0.006	0.000	0.000	0.000	0.000
184	A	195	LEU	0	-0.015	-0.002	35.019	0.006	0.006	0.000	0.000	0.000	0.000
185	A	196	ARG	1	0.815	0.895	31.321	-0.068	-0.068	0.000	0.000	0.000	0.000
186	A	197	GLU	-1	-0.918	-0.943	29.726	0.110	0.110	0.000	0.000	0.000	0.000
187	A	198	LEU	0	-0.022	-0.004	30.703	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	199	GLY	0	-0.031	-0.024	30.080	0.012	0.012	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.073	-0.025	30.886	0.004	0.004	0.000	0.000	0.000	0.000
190	A	201	SER	0	0.030	0.008	32.660	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	202	GLU	-1	-0.775	-0.889	32.803	0.075	0.075	0.000	0.000	0.000	0.000
192	A	203	GLU	-1	-0.888	-0.940	36.020	0.081	0.081	0.000	0.000	0.000	0.000
193	A	204	LYS	1	0.877	0.935	37.001	-0.108	-0.108	0.000	0.000	0.000	0.000
194	A	205	ILE	0	0.037	0.023	35.489	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	206	LYS	1	0.795	0.903	38.454	-0.058	-0.058	0.000	0.000	0.000	0.000
196	A	207	LYS	1	0.906	0.928	41.876	-0.074	-0.074	0.000	0.000	0.000	0.000
197	A	208	ILE	0	-0.018	-0.002	40.116	0.000	0.000	0.000	0.000	0.000	0.000
198	A	209	LEU	0	0.000	-0.005	40.762	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	210	GLU	-1	-0.952	-0.974	43.892	0.052	0.052	0.000	0.000	0.000	0.000
200	A	211	ALA	0	-0.002	-0.015	44.967	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	212	LYS	1	0.797	0.920	45.749	-0.043	-0.043	0.000	0.000	0.000	0.000
202	A	213	GLU	-1	-0.940	-0.971	47.652	0.034	0.034	0.000	0.000	0.000	0.000
203	A	214	LYS	1	0.761	0.891	50.181	-0.053	-0.053	0.000	0.000	0.000	0.000
204	A	215	THR	0	-0.056	-0.045	51.195	0.001	0.001	0.000	0.000	0.000	0.000
205	A	216	MET	0	-0.039	-0.024	53.755	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	217	GLY	0	0.049	0.016	53.891	0.002	0.002	0.000	0.000	0.000	0.000
207	A	218	ALA	0	-0.087	-0.036	54.956	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	219	TRP	0	-0.014	-0.001	53.091	0.002	0.002	0.000	0.000	0.000	0.000
209	A	220	MET	0	-0.032	0.013	52.756	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	221	ASP	-1	-0.910	-0.976	51.288	0.044	0.044	0.000	0.000	0.000	0.000
211	A	222	GLN	0	0.059	0.013	50.989	0.003	0.003	0.000	0.000	0.000	0.000
212	A	223	THR	0	0.000	-0.020	51.885	0.001	0.001	0.000	0.000	0.000	0.000
213	A	224	ASP	-1	-0.843	-0.918	47.082	0.062	0.062	0.000	0.000	0.000	0.000
214	A	225	ILE	0	0.035	0.001	46.385	0.004	0.004	0.000	0.000	0.000	0.000
215	A	226	GLU	-1	-0.934	-0.959	47.364	0.063	0.063	0.000	0.000	0.000	0.000
216	A	227	VAL	0	-0.009	0.003	45.891	0.004	0.004	0.000	0.000	0.000	0.000
217	A	228	VAL	0	0.020	0.004	42.614	0.005	0.005	0.000	0.000	0.000	0.000
218	A	229	ARG	1	0.853	0.902	42.899	-0.069	-0.069	0.000	0.000	0.000	0.000
219	A	230	GLN	0	0.020	-0.004	44.244	0.002	0.002	0.000	0.000	0.000	0.000
220	A	231	LEU	0	0.006	-0.002	40.855	0.004	0.004	0.000	0.000	0.000	0.000
221	A	232	ALA	0	-0.118	-0.040	39.748	0.007	0.007	0.000	0.000	0.000	0.000
222	A	233	GLU	-1	-0.801	-0.896	39.686	0.091	0.091	0.000	0.000	0.000	0.000
223	A	234	GLU	-1	-0.902	-0.952	40.153	0.119	0.119	0.000	0.000	0.000	0.000
224	A	235	ILE	0	0.056	0.028	34.986	0.006	0.006	0.000	0.000	0.000	0.000
225	A	240	GLN	0	0.009	0.021	34.333	0.015	0.015	0.000	0.000	0.000	0.000
226	A	241	LEU	0	0.051	0.011	37.354	0.005	0.005	0.000	0.000	0.000	0.000
227	A	242	ARG	1	0.895	0.955	37.498	-0.123	-0.123	0.000	0.000	0.000	0.000
228	A	243	LYS	1	0.806	0.872	29.176	-0.207	-0.207	0.000	0.000	0.000	0.000
229	A	244	LYS	1	0.901	0.945	32.681	-0.141	-0.141	0.000	0.000	0.000	0.000
230	A	245	LEU	0	0.015	0.021	35.901	0.004	0.004	0.000	0.000	0.000	0.000
231	A	246	GLU	-1	-0.818	-0.897	34.752	0.154	0.154	0.000	0.000	0.000	0.000
232	A	247	ASP	-1	-0.749	-0.860	30.488	0.213	0.213	0.000	0.000	0.000	0.000
233	A	248	TYR	0	-0.022	-0.006	33.165	0.005	0.005	0.000	0.000	0.000	0.000
234	A	249	ILE	0	-0.001	-0.008	35.502	0.000	0.000	0.000	0.000	0.000	0.000
235	A	250	ASP	-1	-0.865	-0.938	30.864	0.218	0.218	0.000	0.000	0.000	0.000
236	A	251	ARG	1	0.915	0.955	29.311	-0.206	-0.206	0.000	0.000	0.000	0.000
237	A	252	ALA	0	-0.020	-0.007	32.637	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	253	MET	0	-0.041	-0.012	35.759	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	254	ASP	-1	-0.848	-0.914	31.234	0.219	0.219	0.000	0.000	0.000	0.000
240	A	255	ASP	-1	-0.876	-0.920	33.988	0.138	0.138	0.000	0.000	0.000	0.000
241	A	256	VAL	0	-0.022	-0.004	36.357	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	257	ALA	0	-0.008	-0.028	38.033	-0.007	-0.007	0.000	0.000	0.000	0.000
243	A	258	PRO	0	0.074	0.057	34.150	0.005	0.005	0.000	0.000	0.000	0.000
244	A	259	ASN	0	-0.038	-0.052	35.031	0.014	0.014	0.000	0.000	0.000	0.000
245	A	260	LEU	0	-0.041	-0.035	37.183	0.001	0.001	0.000	0.000	0.000	0.000
246	A	261	LYS	1	0.721	0.843	30.966	-0.217	-0.217	0.000	0.000	0.000	0.000
247	A	262	ALA	0	0.009	0.010	32.950	0.005	0.005	0.000	0.000	0.000	0.000
248	A	263	LEU	0	-0.066	-0.017	34.259	0.002	0.002	0.000	0.000	0.000	0.000
249	A	264	VAL	0	-0.092	-0.062	37.332	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	265	GLY	0	0.043	0.038	34.740	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	266	ALA	0	0.055	0.021	34.602	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	267	LYS	1	0.820	0.900	35.467	-0.171	-0.171	0.000	0.000	0.000	0.000
253	A	268	LEU	0	-0.019	-0.003	38.735	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	269	ALA	0	0.008	0.009	38.979	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	270	ALA	0	0.096	0.032	40.070	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	271	ARG	1	0.818	0.912	41.877	-0.116	-0.116	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.056	-0.036	43.291	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	273	ILE	0	0.020	0.003	42.298	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	274	SER	0	-0.020	-0.023	46.038	-0.005	-0.005	0.000	0.000	0.000	0.000
260	A	275	LEU	0	-0.021	-0.022	47.706	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	276	ALA	0	-0.044	-0.017	49.402	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	277	GLY	0	0.015	0.019	50.686	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	278	GLY	0	-0.010	-0.012	48.116	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	279	LEU	0	0.002	0.009	43.238	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	280	ARG	1	0.949	0.988	46.774	-0.075	-0.075	0.000	0.000	0.000	0.000
266	A	281	GLU	-1	-0.837	-0.923	49.625	0.082	0.082	0.000	0.000	0.000	0.000
267	A	282	LEU	0	0.023	0.000	45.352	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	283	ALA	0	-0.032	-0.017	47.295	0.000	0.000	0.000	0.000	0.000	0.000
269	A	284	MET	0	-0.076	-0.031	48.897	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	285	MET	0	-0.048	0.002	51.053	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	286	PRO	0	0.032	0.025	51.292	0.003	0.003	0.000	0.000	0.000	0.000
272	A	287	SER	0	0.043	-0.002	49.432	0.000	0.000	0.000	0.000	0.000	0.000
273	A	288	SER	0	-0.048	-0.026	51.541	0.002	0.002	0.000	0.000	0.000	0.000
274	A	289	THR	0	0.039	0.019	53.859	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	290	ILE	0	0.053	0.017	47.438	0.001	0.001	0.000	0.000	0.000	0.000
276	A	291	GLN	0	-0.042	-0.018	49.954	0.003	0.003	0.000	0.000	0.000	0.000
277	A	292	VAL	0	-0.032	-0.029	51.405	0.001	0.001	0.000	0.000	0.000	0.000
278	A	293	LEU	0	0.024	0.025	48.881	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	294	GLY	0	0.065	0.009	50.263	0.004	0.004	0.000	0.000	0.000	0.000
280	A	295	ALA	0	-0.081	-0.030	51.444	0.000	0.000	0.000	0.000	0.000	0.000
281	A	296	GLU	-1	-0.909	-0.941	54.015	0.063	0.063	0.000	0.000	0.000	0.000
282	A	309	PRO	0	0.076	0.031	56.143	0.001	0.001	0.000	0.000	0.000	0.000
283	A	310	LYS	1	0.942	0.973	49.980	-0.083	-0.083	0.000	0.000	0.000	0.000
284	A	311	HIS	1	0.887	0.928	53.098	-0.078	-0.078	0.000	0.000	0.000	0.000
285	A	312	GLY	0	0.033	0.029	51.573	0.002	0.002	0.000	0.000	0.000	0.000
286	A	313	VAL	0	-0.038	-0.005	46.043	0.002	0.002	0.000	0.000	0.000	0.000
287	A	314	ILE	0	0.054	0.029	45.222	0.004	0.004	0.000	0.000	0.000	0.000
288	A	315	TYR	0	-0.048	-0.038	44.967	0.004	0.004	0.000	0.000	0.000	0.000
289	A	316	GLN	0	-0.030	-0.010	42.880	0.004	0.004	0.000	0.000	0.000	0.000
290	A	317	TYR	0	0.027	0.028	37.638	0.002	0.002	0.000	0.000	0.000	0.000
291	A	318	PRO	0	0.064	0.022	37.021	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	319	ALA	0	-0.009	0.003	39.903	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	320	ILE	0	-0.004	0.017	41.356	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	321	ASN	0	0.003	0.000	42.672	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	322	ARG	1	0.974	0.994	36.594	-0.149	-0.149	0.000	0.000	0.000	0.000
296	A	323	SER	0	-0.004	0.000	43.537	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	324	PRO	0	0.036	0.031	46.530	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	325	TRP	0	0.088	0.013	50.287	0.002	0.002	0.000	0.000	0.000	0.000
299	A	326	TRP	0	0.055	0.023	52.639	0.001	0.001	0.000	0.000	0.000	0.000
300	A	327	GLN	0	0.028	0.028	48.329	0.004	0.004	0.000	0.000	0.000	0.000
301	A	328	ARG	1	0.834	0.923	47.401	-0.092	-0.092	0.000	0.000	0.000	0.000
302	A	329	GLY	0	0.051	0.033	49.805	0.002	0.002	0.000	0.000	0.000	0.000
303	A	330	LYS	1	0.901	0.959	50.889	-0.082	-0.082	0.000	0.000	0.000	0.000
304	A	331	ILE	0	0.027	0.003	44.683	0.001	0.001	0.000	0.000	0.000	0.000
305	A	332	ALA	0	0.021	0.006	46.862	0.003	0.003	0.000	0.000	0.000	0.000
306	A	333	ARG	1	0.910	0.953	48.344	-0.075	-0.075	0.000	0.000	0.000	0.000
307	A	334	ALA	0	-0.008	0.002	45.982	0.000	0.000	0.000	0.000	0.000	0.000
308	A	335	LEU	0	0.030	0.010	41.990	0.002	0.002	0.000	0.000	0.000	0.000
309	A	336	ALA	0	0.033	0.015	44.954	0.003	0.003	0.000	0.000	0.000	0.000
310	A	337	GLY	0	-0.018	-0.004	47.613	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	338	LYS	1	0.781	0.880	41.953	-0.113	-0.113	0.000	0.000	0.000	0.000
312	A	339	LEU	0	0.042	0.014	42.091	0.003	0.003	0.000	0.000	0.000	0.000
313	A	340	ALA	0	0.035	0.019	44.276	0.000	0.000	0.000	0.000	0.000	0.000
314	A	341	ILE	0	-0.070	-0.028	42.639	-0.004	-0.004	0.000	0.000	0.000	0.000
315	A	342	ALA	0	0.043	0.015	40.552	0.000	0.000	0.000	0.000	0.000	0.000
316	A	343	ALA	0	0.058	0.021	41.886	0.001	0.001	0.000	0.000	0.000	0.000
317	A	344	ARG	1	0.898	0.954	44.362	-0.097	-0.097	0.000	0.000	0.000	0.000
318	A	345	VAL	0	0.021	0.021	39.711	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	346	ASP	-1	-0.735	-0.859	38.922	0.146	0.146	0.000	0.000	0.000	0.000
320	A	347	TYR	0	-0.022	-0.018	41.258	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	348	PHE	0	-0.076	-0.042	44.173	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	349	SER	0	-0.050	-0.063	40.150	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	350	GLY	0	0.017	0.014	37.838	0.004	0.004	0.000	0.000	0.000	0.000
324	A	351	GLU	-1	-0.904	-0.914	35.901	0.134	0.134	0.000	0.000	0.000	0.000
325	A	352	TYR	0	-0.055	-0.044	30.386	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	353	ILE	0	0.064	0.029	33.687	0.005	0.005	0.000	0.000	0.000	0.000
327	A	354	ALA	0	-0.003	-0.002	34.276	-0.004	-0.004	0.000	0.000	0.000	0.000
328	A	355	GLU	-1	-0.791	-0.873	30.316	0.227	0.227	0.000	0.000	0.000	0.000
329	A	356	GLU	-1	-0.905	-0.946	33.646	0.144	0.144	0.000	0.000	0.000	0.000
330	A	357	LEU	0	0.004	0.004	36.531	-0.007	-0.007	0.000	0.000	0.000	0.000
331	A	358	LYS	1	0.845	0.920	30.976	-0.229	-0.229	0.000	0.000	0.000	0.000
332	A	359	LYS	1	0.995	1.007	33.244	-0.176	-0.176	0.000	0.000	0.000	0.000
333	A	360	GLU	-1	-0.811	-0.900	36.706	0.109	0.109	0.000	0.000	0.000	0.000
334	A	361	LEU	0	-0.023	-0.006	39.799	-0.008	-0.008	0.000	0.000	0.000	0.000
335	A	362	GLU	-1	-0.895	-0.957	34.384	0.177	0.177	0.000	0.000	0.000	0.000
336	A	363	ALA	0	-0.084	-0.027	39.091	-0.004	-0.004	0.000	0.000	0.000	0.000
337	A	364	ARG	1	0.885	0.919	40.950	-0.101	-0.101	0.000	0.000	0.000	0.000
338	A	365	ILE	0	-0.030	-0.021	41.197	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	366	ARG	1	0.897	0.926	37.011	-0.144	-0.144	0.000	0.000	0.000	0.000
340	A	367	GLU	-1	-0.808	-0.875	43.860	0.091	0.091	0.000	0.000	0.000	0.000
341	A	368	ILE	0	-0.138	-0.075	46.695	-0.007	-0.007	0.000	0.000	0.000	0.000
342	A	369	LYS	1	0.854	0.931	44.153	-0.106	-0.106	0.000	0.000	0.000	0.000

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