FMO DATABASE

FMODB ID: N2NNQ

Calculation Name: 1VKN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VKN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X2A2

Base Structure: X-ray

Registration Date: 2023-09-27

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5487262.085947
FMO2-HF: Nuclear repulsion	5353821.148538
FMO2-HF: Total energy	-133440.937409
FMO2-MP2: Total energy	-133830.646175

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
-34.574	-30.547	12.956	-7.278	-9.705	-0.061

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.013

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	2	ILE	0	0.028	0.012	3.033	-4.630	-0.512	1.240	-1.964	-3.394	-0.001
4	A	3	ARG	1	0.798	0.877	2.248	11.573	12.975	1.745	-0.917	-2.230	0.000
5	A	4	ALA	0	0.082	0.045	4.831	0.024	0.108	-0.001	-0.006	-0.078	0.000
6	A	5	GLY	0	0.026	0.008	8.208	0.511	0.511	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.045	-0.025	11.216	0.010	0.010	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.011	0.016	14.908	0.145	0.145	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.029	0.007	17.889	0.017	0.017	0.000	0.000	0.000	0.000
10	A	9	ALA	0	-0.012	-0.015	18.049	0.027	0.027	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.039	0.035	19.825	0.025	0.025	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.019	-0.001	23.008	0.049	0.049	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.015	-0.008	23.259	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.052	0.027	21.370	0.010	0.010	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.063	0.052	19.051	-0.070	-0.070	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.002	-0.002	18.958	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.806	-0.872	20.460	-0.473	-0.473	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.003	-0.002	15.001	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.012	-0.004	15.783	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.800	0.880	16.517	0.479	0.479	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.008	0.011	16.156	0.044	0.044	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.007	-0.011	10.482	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.760	0.873	12.210	0.266	0.266	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.089	-0.046	14.656	0.107	0.107	0.000	0.000	0.000	0.000
25	A	24	HIS	0	0.014	-0.004	9.822	0.110	0.110	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.009	0.016	10.027	0.086	0.086	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.828	-0.906	6.211	-1.501	-1.501	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.026	-0.008	6.362	-0.915	-0.915	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.933	0.970	3.886	-4.635	-4.284	0.001	-0.075	-0.277	0.000
30	A	29	ILE	0	0.009	0.012	7.639	-0.737	-0.737	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.048	-0.041	5.517	0.284	0.284	0.000	0.000	0.000	0.000
32	A	31	TYR	0	-0.014	-0.014	8.908	0.193	0.193	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.038	0.024	12.160	-0.103	-0.103	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.020	0.019	15.660	0.089	0.089	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.010	-0.024	18.918	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	35	ARG	1	1.006	1.006	22.642	0.356	0.356	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.071	-0.040	25.537	0.027	0.027	0.000	0.000	0.000	0.000
38	A	37	TYR	0	0.005	-0.004	24.868	0.031	0.031	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.041	0.031	22.847	0.003	0.003	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.001	-0.003	22.547	0.031	0.031	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.849	0.928	23.700	0.190	0.190	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.828	0.908	21.182	0.028	0.028	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.042	0.025	19.218	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.839	-0.913	21.884	-0.072	-0.072	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.837	-0.916	23.965	-0.100	-0.100	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.092	-0.034	25.274	0.005	0.005	0.000	0.000	0.000	0.000
47	A	46	PHE	0	0.017	-0.006	24.575	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.061	0.047	24.815	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.030	-0.016	25.412	0.012	0.012	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.039	-0.033	20.622	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	50	LEU	0	0.008	0.006	20.529	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.792	-0.854	16.081	-0.267	-0.267	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.016	0.011	17.967	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.018	-0.023	15.012	0.021	0.021	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.053	-0.028	17.136	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.038	-0.005	17.739	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.021	-0.016	17.148	0.063	0.063	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.926	-0.975	19.372	-0.344	-0.344	0.000	0.000	0.000	0.000
59	A	58	PHE	0	-0.029	-0.034	16.917	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.768	-0.862	17.896	-0.452	-0.452	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.056	0.037	16.618	-0.113	-0.113	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.898	-0.933	15.287	-0.628	-0.628	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.798	0.871	14.013	0.332	0.332	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.010	0.005	11.877	-0.123	-0.123	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.031	-0.040	10.559	-0.395	-0.395	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.926	0.991	10.164	0.166	0.166	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.023	-0.017	7.986	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	67	CYS	0	-0.033	0.001	6.558	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.750	-0.830	1.816	-34.400	-36.388	9.972	-4.315	-3.668	-0.060
70	A	69	VAL	0	-0.013	-0.009	5.308	1.206	1.266	-0.001	-0.001	-0.058	0.000
71	A	70	LEU	0	-0.020	-0.007	8.348	0.149	0.149	0.000	0.000	0.000	0.000
72	A	71	PHE	0	0.028	0.013	11.102	0.152	0.152	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.025	-0.019	14.625	0.059	0.059	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.009	-0.005	18.137	0.032	0.032	0.000	0.000	0.000	0.000
75	A	74	LEU	0	0.004	-0.003	21.025	0.059	0.059	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.039	-0.027	23.866	0.008	0.008	0.000	0.000	0.000	0.000
77	A	76	ALA	0	-0.008	-0.004	26.236	-0.027	-0.027	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.021	-0.015	26.492	0.038	0.038	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.012	-0.005	24.870	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.023	-0.015	19.509	-0.035	-0.035	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.020	-0.044	21.119	-0.046	-0.046	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.817	-0.902	22.934	-0.481	-0.481	0.000	0.000	0.000	0.000
83	A	82	LEU	0	0.014	0.016	18.048	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	VAL	0	-0.010	-0.013	17.232	-0.052	-0.052	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.818	0.914	18.449	0.469	0.469	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.890	-0.947	19.347	-0.580	-0.580	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.046	-0.006	14.135	0.012	0.012	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.898	0.924	13.964	0.789	0.789	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.020	0.010	10.779	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.039	0.007	8.721	-0.493	-0.493	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.849	0.940	9.086	2.953	2.953	0.000	0.000	0.000	0.000
92	A	91	ILE	0	-0.006	-0.011	10.974	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	92	ILE	0	0.004	0.001	12.275	0.087	0.087	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.771	-0.876	15.510	-0.766	-0.766	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.014	-0.022	17.538	0.040	0.040	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.041	-0.001	21.019	0.084	0.084	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.030	-0.011	23.798	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.781	-0.858	23.066	-0.572	-0.572	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.067	0.019	20.291	0.001	0.001	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.762	0.893	23.296	0.590	0.590	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.025	0.009	25.151	0.005	0.005	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.761	-0.845	27.187	-0.551	-0.551	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.795	-0.889	28.878	-0.350	-0.350	0.000	0.000	0.000	0.000
104	A	103	PRO	0	-0.002	-0.004	29.764	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.002	0.001	31.292	0.012	0.012	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.000	-0.012	33.562	0.010	0.010	0.000	0.000	0.000	0.000
107	A	106	TYR	0	-0.039	-0.037	27.604	0.016	0.016	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.848	0.898	32.190	0.315	0.315	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.871	-0.915	34.606	-0.263	-0.263	0.000	0.000	0.000	0.000
110	A	109	TRP	0	-0.001	-0.002	34.518	0.010	0.010	0.000	0.000	0.000	0.000
111	A	110	TYR	0	-0.091	-0.080	30.159	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	111	GLY	0	-0.009	0.020	33.251	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.802	0.923	27.417	0.470	0.470	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.857	-0.913	32.278	-0.326	-0.326	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.018	-0.001	26.870	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.021	-0.007	28.245	0.000	0.000	0.000	0.000	0.000	0.000
117	A	116	GLY	0	0.047	0.041	27.643	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	117	TYR	0	-0.020	-0.036	24.933	-0.052	-0.052	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.844	-0.915	25.774	-0.477	-0.477	0.000	0.000	0.000	0.000
120	A	119	ASN	0	-0.070	-0.043	24.305	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.037	-0.007	20.308	-0.070	-0.070	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.898	0.956	17.709	0.946	0.946	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.777	0.869	18.864	0.516	0.516	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.003	-0.001	19.072	0.056	0.056	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.014	-0.023	21.187	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.045	0.008	20.216	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.002	-0.008	20.843	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.019	0.004	18.914	0.035	0.035	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.780	-0.875	21.141	-0.629	-0.629	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.053	-0.021	24.395	0.048	0.048	0.000	0.000	0.000	0.000
131	A	130	HIS	1	0.775	0.858	22.323	0.622	0.622	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.761	0.817	18.924	0.607	0.607	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.813	-0.888	18.308	-0.820	-0.820	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.850	-0.903	19.172	-0.674	-0.674	0.000	0.000	0.000	0.000
135	A	134	ILE	0	-0.006	-0.009	15.432	-0.074	-0.074	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.815	0.901	14.057	0.754	0.754	0.000	0.000	0.000	0.000
137	A	136	ASN	0	-0.067	-0.033	13.763	-0.143	-0.143	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.013	0.015	16.287	0.048	0.048	0.000	0.000	0.000	0.000
139	A	138	GLN	0	0.011	-0.003	11.873	-0.276	-0.276	0.000	0.000	0.000	0.000
140	A	139	VAL	0	-0.009	-0.007	14.155	-0.173	-0.173	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.022	0.020	16.212	0.094	0.094	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.017	0.015	18.077	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	142	ASN	0	-0.022	-0.023	19.474	-0.018	-0.018	0.000	0.000	0.000	0.000
144	A	143	PRO	0	-0.023	0.004	21.245	0.047	0.047	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.004	-0.004	24.587	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	145	CYS	0	-0.053	-0.004	27.373	0.006	0.006	0.000	0.000	0.000	0.000
147	A	146	TYR	0	0.045	-0.012	28.666	0.010	0.010	0.000	0.000	0.000	0.000
148	A	147	PRO	0	-0.002	0.006	28.886	0.014	0.014	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.023	0.022	25.933	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	149	SER	0	-0.004	0.000	28.501	0.006	0.006	0.000	0.000	0.000	0.000
151	A	150	VAL	0	0.018	0.007	31.573	0.018	0.018	0.000	0.000	0.000	0.000
152	A	151	ILE	0	0.021	0.007	29.518	0.015	0.015	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.029	0.020	26.818	0.014	0.014	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.009	0.016	31.048	0.016	0.016	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.025	0.025	34.293	0.021	0.021	0.000	0.000	0.000	0.000
156	A	155	ALA	0	0.020	0.018	31.642	0.012	0.012	0.000	0.000	0.000	0.000
157	A	156	PRO	0	0.003	0.002	33.280	0.008	0.008	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.051	0.021	35.351	0.012	0.012	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.028	-0.011	36.017	0.011	0.011	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.903	0.961	32.580	0.313	0.313	0.000	0.000	0.000	0.000
161	A	160	HIS	0	-0.007	-0.009	36.168	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	161	ASN	0	-0.029	-0.007	39.272	0.015	0.015	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.028	0.023	40.465	0.010	0.010	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.027	-0.009	41.279	0.007	0.007	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.870	-0.929	43.798	-0.192	-0.192	0.000	0.000	0.000	0.000
166	A	165	PRO	0	-0.030	-0.034	40.957	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.912	-0.938	42.835	-0.192	-0.192	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.056	-0.046	44.832	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.010	0.014	39.854	0.004	0.004	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.000	0.003	42.920	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	170	VAL	0	-0.003	-0.006	37.737	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.799	-0.899	41.154	-0.206	-0.206	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.006	0.011	37.030	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.800	0.896	38.038	0.224	0.224	0.000	0.000	0.000	0.000
175	A	174	SER	0	0.026	-0.009	33.879	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.014	0.013	34.795	0.016	0.016	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.020	0.000	34.297	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	177	SER	0	-0.003	-0.025	29.576	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	178	GLY	0	-0.003	0.000	30.298	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.016	-0.001	31.371	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	180	GLY	0	-0.015	-0.005	29.698	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.785	0.857	27.031	0.374	0.374	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.935	0.965	30.779	0.298	0.298	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.795	-0.856	32.291	-0.291	-0.291	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.944	0.969	35.918	0.228	0.228	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.083	0.024	39.608	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.857	-0.922	41.484	-0.192	-0.192	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.030	-0.025	37.207	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.006	0.022	38.823	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	189	PHE	0	0.011	-0.001	40.291	0.001	0.001	0.000	0.000	0.000	0.000
191	A	190	SER	0	0.005	-0.009	41.798	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	GLU	-1	-0.898	-0.928	43.761	-0.144	-0.144	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.103	-0.060	39.783	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	193	ASN	0	0.003	-0.005	43.048	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.935	-0.965	44.094	-0.137	-0.137	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.034	-0.002	45.027	0.004	0.004	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.015	-0.006	43.408	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.865	0.926	41.536	0.205	0.205	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.021	0.001	42.883	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.004	-0.001	36.105	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.055	-0.048	39.270	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.060	0.034	41.107	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	202	ALA	0	0.016	0.016	42.743	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.817	0.922	39.858	0.257	0.257	0.000	0.000	0.000	0.000
205	A	204	HIS	0	0.048	0.021	33.247	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.925	0.964	32.009	0.365	0.365	0.000	0.000	0.000	0.000
207	A	206	HIS	0	0.022	-0.002	29.653	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	207	VAL	0	0.040	0.032	33.281	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.042	0.022	33.912	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.762	-0.851	27.983	-0.524	-0.524	0.000	0.000	0.000	0.000
211	A	210	MET	0	-0.014	-0.006	31.476	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.806	-0.900	33.589	-0.274	-0.274	0.000	0.000	0.000	0.000
213	A	212	GLN	0	-0.018	0.006	28.071	0.021	0.021	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.748	-0.847	28.492	-0.513	-0.513	0.000	0.000	0.000	0.000
215	A	214	LEU	0	0.008	-0.002	31.709	0.009	0.009	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.036	0.036	35.059	0.017	0.017	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.718	0.821	28.262	0.498	0.498	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.055	-0.020	31.434	0.005	0.005	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.011	-0.001	34.050	0.017	0.017	0.000	0.000	0.000	0.000
220	A	219	GLY	0	-0.008	0.013	36.899	0.018	0.018	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.845	0.910	38.390	0.245	0.245	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.794	0.873	39.711	0.247	0.247	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.041	0.036	38.632	0.010	0.010	0.000	0.000	0.000	0.000
224	A	223	ASN	0	-0.030	-0.001	40.553	-0.014	-0.014	0.000	0.000	0.000	0.000
225	A	224	VAL	0	-0.001	-0.004	37.869	0.005	0.005	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.012	0.010	41.184	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.002	-0.005	35.919	0.000	0.000	0.000	0.000	0.000	0.000
228	A	227	THR	0	0.012	-0.003	41.147	0.008	0.008	0.000	0.000	0.000	0.000
229	A	228	PRO	0	-0.024	0.013	37.522	0.002	0.002	0.000	0.000	0.000	0.000
230	A	229	HIS	1	0.857	0.910	39.239	0.228	0.228	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.041	-0.001	37.303	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	231	VAL	0	0.053	0.013	38.557	0.014	0.014	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.037	0.042	39.053	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	233	MET	0	-0.035	-0.017	35.656	0.009	0.009	0.000	0.000	0.000	0.000
235	A	234	THR	0	0.010	0.010	31.929	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	235	ARG	1	0.767	0.871	25.650	0.377	0.377	0.000	0.000	0.000	0.000
237	A	236	GLY	0	0.013	0.019	31.603	0.019	0.019	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.016	-0.016	31.003	0.006	0.006	0.000	0.000	0.000	0.000
239	A	238	LEU	0	0.006	-0.002	33.921	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.010	-0.009	34.853	0.010	0.010	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.023	-0.009	37.518	0.003	0.003	0.000	0.000	0.000	0.000
242	A	241	ILE	0	-0.014	-0.008	36.878	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	242	TYR	0	0.009	0.007	41.543	0.005	0.005	0.000	0.000	0.000	0.000
244	A	243	VAL	0	0.014	0.013	42.518	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.867	0.919	45.386	0.163	0.163	0.000	0.000	0.000	0.000
246	A	245	THR	0	-0.004	-0.032	46.042	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	246	ASP	-1	-0.810	-0.885	48.117	-0.157	-0.157	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.796	0.904	45.565	0.173	0.173	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.006	-0.025	48.292	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	249	LEU	0	0.028	-0.002	44.848	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.813	-0.895	44.549	-0.152	-0.152	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.836	-0.916	43.809	-0.170	-0.170	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.025	-0.018	41.263	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	253	HIS	0	-0.035	-0.055	39.800	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	254	GLU	-1	-0.937	-0.968	39.142	-0.173	-0.173	0.000	0.000	0.000	0.000
256	A	255	ALA	0	0.009	0.011	38.372	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	256	TYR	0	-0.062	-0.073	35.698	-0.019	-0.019	0.000	0.000	0.000	0.000
258	A	257	LEU	0	-0.025	-0.014	34.367	-0.021	-0.021	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.823	-0.892	33.931	-0.255	-0.255	0.000	0.000	0.000	0.000
260	A	259	PHE	0	-0.069	-0.032	28.985	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	260	TYR	0	-0.025	-0.055	28.693	-0.035	-0.035	0.000	0.000	0.000	0.000
262	A	261	LYS	1	0.785	0.894	29.710	0.241	0.241	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.015	-0.007	26.215	0.025	0.025	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.745	-0.846	24.215	-0.585	-0.585	0.000	0.000	0.000	0.000
265	A	264	PRO	0	-0.009	0.007	21.410	0.025	0.025	0.000	0.000	0.000	0.000
266	A	265	PHE	0	-0.003	-0.004	19.177	0.018	0.018	0.000	0.000	0.000	0.000
267	A	266	VAL	0	-0.013	-0.001	25.135	0.017	0.017	0.000	0.000	0.000	0.000
268	A	267	HIS	1	0.796	0.894	27.394	0.373	0.373	0.000	0.000	0.000	0.000
269	A	268	VAL	0	0.044	0.025	31.822	0.004	0.004	0.000	0.000	0.000	0.000
270	A	269	LEU	0	-0.016	-0.002	35.135	0.010	0.010	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.024	0.008	37.963	0.000	0.000	0.000	0.000	0.000	0.000
272	A	271	MET	0	0.034	0.032	41.332	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	272	GLY	0	-0.016	-0.001	43.945	0.008	0.008	0.000	0.000	0.000	0.000
274	A	273	ILE	0	-0.056	-0.015	40.740	0.005	0.005	0.000	0.000	0.000	0.000
275	A	274	TYR	0	0.037	0.005	40.864	-0.010	-0.010	0.000	0.000	0.000	0.000
276	A	275	PRO	0	-0.039	-0.010	36.278	0.005	0.005	0.000	0.000	0.000	0.000
277	A	276	SER	0	0.026	0.019	37.980	0.007	0.007	0.000	0.000	0.000	0.000
278	A	277	THR	0	0.003	-0.011	34.938	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.905	0.951	33.441	0.170	0.170	0.000	0.000	0.000	0.000
280	A	279	TRP	0	0.044	0.016	33.434	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	280	CYS	0	-0.006	0.023	29.292	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	281	TYR	0	-0.043	-0.005	28.473	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.045	0.016	26.351	0.013	0.013	0.000	0.000	0.000	0.000
284	A	283	SER	0	-0.025	-0.016	24.094	-0.028	-0.028	0.000	0.000	0.000	0.000
285	A	284	ASN	0	0.032	-0.020	20.917	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	285	HIS	0	0.031	0.034	23.566	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	286	VAL	0	0.000	0.006	26.685	0.008	0.008	0.000	0.000	0.000	0.000
288	A	287	PHE	0	-0.010	-0.014	29.416	0.011	0.011	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.009	-0.009	31.818	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	289	GLY	0	0.026	0.028	35.503	0.008	0.008	0.000	0.000	0.000	0.000
291	A	290	MET	0	-0.036	-0.012	39.270	-0.004	-0.004	0.000	0.000	0.000	0.000
292	A	291	GLN	0	0.002	-0.002	42.301	0.009	0.009	0.000	0.000	0.000	0.000
293	A	292	MET	0	0.062	0.041	46.111	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.795	-0.854	48.812	-0.126	-0.126	0.000	0.000	0.000	0.000
295	A	294	GLU	-1	-0.841	-0.940	51.754	-0.133	-0.133	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.788	0.877	54.302	0.122	0.122	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.044	-0.037	53.506	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	297	ASN	0	0.018	0.033	52.061	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	298	THR	0	-0.034	-0.024	48.003	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	299	LEU	0	0.066	0.038	42.057	0.003	0.003	0.000	0.000	0.000	0.000
301	A	300	ILE	0	-0.041	-0.023	44.140	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	301	LEU	0	0.022	0.014	38.521	0.001	0.001	0.000	0.000	0.000	0.000
303	A	302	MET	0	-0.048	-0.018	39.360	0.002	0.002	0.000	0.000	0.000	0.000
304	A	303	SER	0	-0.006	-0.015	33.732	0.001	0.001	0.000	0.000	0.000	0.000
305	A	304	ALA	0	-0.012	-0.007	33.730	0.004	0.004	0.000	0.000	0.000	0.000
306	A	305	ILE	0	0.059	0.005	27.905	-0.013	-0.013	0.000	0.000	0.000	0.000
307	A	306	ASP	-1	-0.737	-0.841	26.731	-0.391	-0.391	0.000	0.000	0.000	0.000
308	A	307	ASN	0	0.010	-0.010	26.961	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.014	-0.011	24.819	-0.018	-0.018	0.000	0.000	0.000	0.000
310	A	309	VAL	0	0.002	0.007	21.480	-0.059	-0.059	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.818	0.892	22.459	0.601	0.601	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.048	-0.026	24.147	-0.017	-0.017	0.000	0.000	0.000	0.000
313	A	312	ALA	0	-0.031	-0.028	22.627	0.009	0.009	0.000	0.000	0.000	0.000
314	A	313	SER	0	0.015	-0.013	18.842	-0.060	-0.060	0.000	0.000	0.000	0.000
315	A	314	GLY	0	0.004	0.004	17.756	-0.099	-0.099	0.000	0.000	0.000	0.000
316	A	315	GLN	0	0.067	0.045	18.253	-0.062	-0.062	0.000	0.000	0.000	0.000
317	A	316	ALA	0	0.016	0.020	16.395	-0.088	-0.088	0.000	0.000	0.000	0.000
318	A	317	VAL	0	0.025	0.001	13.201	-0.203	-0.203	0.000	0.000	0.000	0.000
319	A	318	GLN	0	-0.023	-0.002	13.931	-0.125	-0.125	0.000	0.000	0.000	0.000
320	A	319	ASN	0	-0.060	-0.068	15.321	-0.036	-0.036	0.000	0.000	0.000	0.000
321	A	320	MET	0	0.009	0.011	9.376	-0.209	-0.209	0.000	0.000	0.000	0.000
322	A	321	ASN	0	-0.027	-0.011	10.359	-0.597	-0.597	0.000	0.000	0.000	0.000
323	A	322	ILE	0	0.012	0.017	11.000	-0.137	-0.137	0.000	0.000	0.000	0.000
324	A	323	MET	0	-0.060	-0.027	11.272	-0.033	-0.033	0.000	0.000	0.000	0.000
325	A	324	PHE	0	-0.035	-0.031	5.181	-0.493	-0.493	0.000	0.000	0.000	0.000
326	A	325	GLY	0	-0.025	0.004	7.989	-0.115	-0.115	0.000	0.000	0.000	0.000
327	A	326	LEU	0	-0.022	0.006	7.113	0.184	0.184	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.827	-0.913	10.840	-0.817	-0.817	0.000	0.000	0.000	0.000
329	A	328	GLU	-1	-0.783	-0.866	14.132	-0.908	-0.908	0.000	0.000	0.000	0.000
330	A	329	THR	0	-0.055	-0.052	16.034	-0.024	-0.024	0.000	0.000	0.000	0.000
331	A	330	LYS	1	0.827	0.900	9.977	1.252	1.252	0.000	0.000	0.000	0.000
332	A	331	GLY	0	0.011	0.008	14.119	-0.125	-0.125	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.108	-0.057	15.443	0.071	0.071	0.000	0.000	0.000	0.000
334	A	333	GLU	-1	-0.771	-0.881	16.002	-0.687	-0.687	0.000	0.000	0.000	0.000
335	A	334	PHE	0	-0.057	-0.003	19.823	0.066	0.066	0.000	0.000	0.000	0.000
336	A	335	THR	0	0.033	0.009	22.440	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	336	PRO	0	-0.047	-0.026	26.247	-0.009	-0.009	0.000	0.000	0.000	0.000
338	A	337	ILE	0	-0.027	0.000	26.820	0.022	0.022	0.000	0.000	0.000	0.000
339	A	338	TYR	0	0.022	-0.020	30.622	-0.003	-0.003	0.000	0.000	0.000	0.000
340	A	339	PRO	0	0.017	0.032	34.318	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:0:HIS)