FMO DATABASE

FMODB ID: 8N99Y

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	340
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5479851.183365
FMO2-HF: Nuclear repulsion	5346410.756955
FMO2-HF: Total energy	-133440.42641
FMO2-MP2: Total energy	-133830.111499

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.
-27.386	-19.353	4.072	-4.582	-7.522	-0.037

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 : 0.003 / q_NPA : 0.007

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	0.039	0.018	2.919	-4.501	-0.704	1.574	-1.966	-3.405	-0.001
4	A	3	ARG	1	0.774	0.868	2.430	10.318	11.557	0.761	-0.424	-1.576	0.000
5	A	4	ALA	0	0.052	0.022	4.971	0.007	0.068	-0.001	-0.003	-0.058	0.000
6	A	5	GLY	0	0.039	0.012	8.406	0.548	0.548	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.046	-0.026	11.522	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	7	ILE	0	0.014	0.007	15.099	0.150	0.150	0.000	0.000	0.000	0.000
9	A	8	GLY	0	0.008	0.005	18.034	0.018	0.018	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.014	-0.004	18.386	0.003	0.003	0.000	0.000	0.000	0.000
11	A	10	THR	0	0.037	0.018	20.155	0.024	0.024	0.000	0.000	0.000	0.000
12	A	11	GLY	0	-0.034	-0.003	23.415	0.050	0.050	0.000	0.000	0.000	0.000
13	A	12	TYR	0	0.038	0.004	23.683	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.041	0.021	21.714	0.004	0.004	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.047	0.037	19.397	-0.073	-0.073	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.011	0.004	19.183	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.809	-0.880	20.566	-0.509	-0.509	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.005	0.000	15.324	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	18	VAL	0	0.005	0.002	15.942	-0.074	-0.074	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.806	0.899	16.623	0.516	0.516	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.030	-0.020	16.511	0.041	0.041	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.014	-0.003	10.665	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.774	0.882	12.754	0.301	0.301	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.070	-0.033	13.874	0.069	0.069	0.000	0.000	0.000	0.000
25	A	24	HIS	0	-0.015	-0.008	9.686	0.101	0.101	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.044	0.028	9.132	0.035	0.035	0.000	0.000	0.000	0.000
27	A	26	GLU	-1	-0.859	-0.930	5.608	-2.210	-2.210	0.000	0.000	0.000	0.000
28	A	27	ALA	0	-0.015	-0.004	6.483	-1.339	-1.339	0.000	0.000	0.000	0.000
29	A	28	LYS	1	0.946	0.978	4.219	-2.628	-2.421	-0.001	-0.020	-0.185	0.000
30	A	29	ILE	0	0.018	0.013	7.862	-0.719	-0.719	0.000	0.000	0.000	0.000
31	A	30	THR	0	-0.044	-0.041	5.898	0.308	0.308	0.000	0.000	0.000	0.000
32	A	31	TYR	0	0.012	-0.003	9.247	0.218	0.218	0.000	0.000	0.000	0.000
33	A	32	LEU	0	0.035	0.030	12.460	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	33	SER	0	0.023	0.022	16.012	0.090	0.090	0.000	0.000	0.000	0.000
35	A	34	SER	0	0.009	-0.014	19.086	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	35	ARG	1	0.998	1.005	22.789	0.360	0.360	0.000	0.000	0.000	0.000
37	A	36	THR	0	-0.058	-0.037	25.826	0.023	0.023	0.000	0.000	0.000	0.000
38	A	37	TYR	0	0.028	0.003	25.173	0.032	0.032	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.027	0.034	23.175	0.006	0.006	0.000	0.000	0.000	0.000
40	A	39	GLY	0	0.008	0.000	22.834	0.031	0.031	0.000	0.000	0.000	0.000
41	A	40	LYS	1	0.901	0.959	24.370	0.204	0.204	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.852	0.928	21.530	0.039	0.039	0.000	0.000	0.000	0.000
43	A	42	LEU	0	0.042	0.018	19.490	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	43	GLU	-1	-0.867	-0.921	22.136	-0.082	-0.082	0.000	0.000	0.000	0.000
45	A	44	GLU	-1	-0.882	-0.958	24.148	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	45	ILE	0	-0.089	-0.032	25.519	0.005	0.005	0.000	0.000	0.000	0.000
47	A	46	PHE	0	0.011	-0.007	24.957	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	47	PRO	0	0.061	0.045	25.245	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	48	SER	0	-0.025	-0.015	25.892	0.009	0.009	0.000	0.000	0.000	0.000
50	A	49	THR	0	-0.041	-0.036	21.097	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	50	LEU	0	-0.003	0.002	21.066	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.796	-0.855	16.360	-0.309	-0.309	0.000	0.000	0.000	0.000
53	A	52	ASN	0	0.005	0.005	18.037	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	53	SER	0	0.009	-0.022	15.286	0.025	0.025	0.000	0.000	0.000	0.000
55	A	54	ILE	0	-0.039	-0.021	17.472	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.055	-0.022	18.023	-0.081	-0.081	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.032	-0.025	17.075	0.058	0.058	0.000	0.000	0.000	0.000
58	A	57	GLU	-1	-0.915	-0.970	19.350	-0.348	-0.348	0.000	0.000	0.000	0.000
59	A	58	PHE	0	-0.042	-0.041	17.106	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.763	-0.861	18.241	-0.449	-0.449	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.062	0.026	16.928	-0.097	-0.097	0.000	0.000	0.000	0.000
62	A	61	GLU	-1	-0.889	-0.936	15.705	-0.584	-0.584	0.000	0.000	0.000	0.000
63	A	62	LYS	1	0.790	0.872	14.132	0.333	0.333	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.004	0.002	12.193	-0.133	-0.133	0.000	0.000	0.000	0.000
65	A	64	SER	0	-0.014	-0.021	10.763	-0.382	-0.382	0.000	0.000	0.000	0.000
66	A	65	LYS	1	0.922	0.982	10.275	0.142	0.142	0.000	0.000	0.000	0.000
67	A	66	ASN	0	-0.033	-0.019	7.931	0.083	0.083	0.000	0.000	0.000	0.000
68	A	67	CYS	0	-0.041	0.002	6.980	-0.128	-0.128	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.733	-0.838	2.220	-26.872	-24.143	1.739	-2.169	-2.298	-0.036
70	A	69	VAL	0	-0.010	-0.007	5.834	0.945	0.945	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.026	-0.006	8.778	0.128	0.128	0.000	0.000	0.000	0.000
72	A	71	PHE	0	0.017	0.010	11.265	0.133	0.133	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.028	-0.023	14.925	0.067	0.067	0.000	0.000	0.000	0.000
74	A	73	ALA	0	-0.005	-0.006	18.282	0.034	0.034	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.008	-0.005	21.390	0.057	0.057	0.000	0.000	0.000	0.000
76	A	75	PRO	0	-0.038	-0.023	24.040	0.006	0.006	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.002	-0.007	26.658	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.012	-0.012	27.054	0.035	0.035	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.012	-0.003	25.009	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	79	SER	0	-0.002	-0.008	19.778	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.028	-0.038	21.354	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	81	ASP	-1	-0.821	-0.915	23.058	-0.504	-0.504	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.014	0.004	18.025	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.011	-0.004	17.403	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	84	ARG	1	0.854	0.933	18.465	0.491	0.491	0.000	0.000	0.000	0.000
86	A	85	GLU	-1	-0.917	-0.951	19.731	-0.590	-0.590	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.044	-0.004	14.398	0.004	0.004	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.888	0.923	14.414	0.807	0.807	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.010	0.007	11.182	-0.079	-0.079	0.000	0.000	0.000	0.000
90	A	89	VAL	0	-0.017	0.010	9.285	-0.465	-0.465	0.000	0.000	0.000	0.000
91	A	90	LYS	1	0.844	0.943	9.163	3.276	3.276	0.000	0.000	0.000	0.000
92	A	91	ILE	0	0.005	-0.005	11.384	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	92	ILE	0	0.005	0.014	12.517	0.094	0.094	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.778	-0.894	15.713	-0.820	-0.820	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.027	-0.024	17.720	0.050	0.050	0.000	0.000	0.000	0.000
96	A	95	GLY	0	-0.044	-0.001	21.175	0.083	0.083	0.000	0.000	0.000	0.000
97	A	96	ALA	0	0.021	-0.021	23.968	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.772	-0.858	23.553	-0.588	-0.588	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.079	0.032	20.747	0.012	0.012	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.750	0.880	23.768	0.617	0.617	0.000	0.000	0.000	0.000
101	A	100	PHE	0	0.002	0.001	25.629	0.009	0.009	0.000	0.000	0.000	0.000
102	A	101	ASP	-1	-0.758	-0.841	27.925	-0.569	-0.569	0.000	0.000	0.000	0.000
103	A	102	ASP	-1	-0.822	-0.904	29.336	-0.367	-0.367	0.000	0.000	0.000	0.000
104	A	103	PRO	0	0.011	-0.002	29.847	0.002	0.002	0.000	0.000	0.000	0.000
105	A	104	GLY	0	0.017	0.004	31.506	0.010	0.010	0.000	0.000	0.000	0.000
106	A	105	VAL	0	0.015	0.012	33.718	0.015	0.015	0.000	0.000	0.000	0.000
107	A	106	TYR	0	-0.035	-0.037	27.958	0.020	0.020	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.855	0.919	32.397	0.327	0.327	0.000	0.000	0.000	0.000
109	A	108	GLU	-1	-0.900	-0.943	34.674	-0.277	-0.277	0.000	0.000	0.000	0.000
110	A	109	TRP	0	-0.008	-0.016	34.770	0.009	0.009	0.000	0.000	0.000	0.000
111	A	110	TYR	0	-0.109	-0.084	30.483	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	111	GLY	0	-0.016	0.018	33.922	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.814	0.922	27.759	0.483	0.483	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.872	-0.925	32.754	-0.339	-0.339	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.016	-0.001	27.220	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	115	SER	0	0.026	0.007	29.060	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	116	GLY	0	0.038	0.017	27.861	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	117	TYR	0	-0.025	-0.031	25.489	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.854	-0.923	25.975	-0.493	-0.493	0.000	0.000	0.000	0.000
120	A	119	ASN	0	-0.080	-0.053	24.552	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	120	ILE	0	-0.043	-0.006	20.430	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	121	LYS	1	0.907	0.953	17.821	1.035	1.035	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.779	0.880	19.335	0.544	0.544	0.000	0.000	0.000	0.000
124	A	123	VAL	0	0.007	0.006	19.197	0.054	0.054	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.018	-0.026	21.358	-0.051	-0.051	0.000	0.000	0.000	0.000
126	A	125	GLY	0	0.043	0.000	20.436	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	126	LEU	0	0.010	0.005	21.122	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	127	PRO	0	0.009	0.008	19.400	0.039	0.039	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.768	-0.875	21.506	-0.688	-0.688	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.046	-0.013	24.737	0.049	0.049	0.000	0.000	0.000	0.000
131	A	130	HIS	1	0.793	0.863	22.950	0.654	0.654	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.779	0.824	19.026	0.687	0.687	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.842	-0.911	18.778	-0.878	-0.878	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.861	-0.920	19.721	-0.709	-0.709	0.000	0.000	0.000	0.000
135	A	134	ILE	0	-0.048	-0.026	15.928	-0.070	-0.070	0.000	0.000	0.000	0.000
136	A	135	LYS	1	0.859	0.928	14.709	0.802	0.802	0.000	0.000	0.000	0.000
137	A	136	ASN	0	-0.069	-0.026	14.102	-0.172	-0.172	0.000	0.000	0.000	0.000
138	A	137	ALA	0	-0.009	0.016	16.216	0.055	0.055	0.000	0.000	0.000	0.000
139	A	138	GLN	0	0.002	-0.011	12.208	-0.331	-0.331	0.000	0.000	0.000	0.000
140	A	139	VAL	0	0.015	0.005	14.474	-0.160	-0.160	0.000	0.000	0.000	0.000
141	A	140	VAL	0	0.020	0.019	16.198	0.107	0.107	0.000	0.000	0.000	0.000
142	A	141	GLY	0	0.020	0.008	18.240	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	142	ASN	0	-0.042	-0.030	19.500	-0.034	-0.034	0.000	0.000	0.000	0.000
144	A	143	PRO	0	-0.006	0.020	21.303	0.049	0.049	0.000	0.000	0.000	0.000
145	A	144	GLY	0	-0.014	-0.005	24.743	-0.012	-0.012	0.000	0.000	0.000	0.000
146	A	145	CYS	0	-0.023	-0.003	27.517	0.004	0.004	0.000	0.000	0.000	0.000
147	A	146	TYR	0	0.005	-0.028	28.706	0.013	0.013	0.000	0.000	0.000	0.000
148	A	147	PRO	0	0.007	0.011	29.252	0.014	0.014	0.000	0.000	0.000	0.000
149	A	148	THR	0	0.023	0.028	26.063	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	149	SER	0	0.013	0.007	28.693	0.008	0.008	0.000	0.000	0.000	0.000
151	A	150	VAL	0	0.039	0.015	31.651	0.019	0.019	0.000	0.000	0.000	0.000
152	A	151	ILE	0	0.007	0.001	29.636	0.017	0.017	0.000	0.000	0.000	0.000
153	A	152	LEU	0	0.017	0.012	27.006	0.011	0.011	0.000	0.000	0.000	0.000
154	A	153	ALA	0	-0.019	0.010	31.182	0.017	0.017	0.000	0.000	0.000	0.000
155	A	154	LEU	0	0.047	0.032	34.638	0.022	0.022	0.000	0.000	0.000	0.000
156	A	155	ALA	0	0.015	0.028	31.862	0.012	0.012	0.000	0.000	0.000	0.000
157	A	156	PRO	0	-0.002	0.001	33.504	0.008	0.008	0.000	0.000	0.000	0.000
158	A	157	ALA	0	0.040	0.013	35.476	0.013	0.013	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.031	-0.013	36.294	0.012	0.012	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.903	0.955	32.584	0.340	0.340	0.000	0.000	0.000	0.000
161	A	160	HIS	0	-0.012	-0.008	36.133	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	161	ASN	0	-0.032	-0.006	39.378	0.014	0.014	0.000	0.000	0.000	0.000
163	A	162	LEU	0	0.051	0.036	40.395	0.010	0.010	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.045	-0.016	41.664	0.007	0.007	0.000	0.000	0.000	0.000
165	A	164	ASP	-1	-0.883	-0.937	44.360	-0.202	-0.202	0.000	0.000	0.000	0.000
166	A	165	PRO	0	-0.050	-0.041	41.180	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.920	-0.941	43.003	-0.206	-0.206	0.000	0.000	0.000	0.000
168	A	167	THR	0	-0.023	-0.023	44.960	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	168	ILE	0	-0.020	0.005	40.000	0.002	0.002	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.005	0.003	43.160	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	170	VAL	0	-0.006	-0.012	37.854	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	171	ASP	-1	-0.824	-0.912	41.276	-0.219	-0.219	0.000	0.000	0.000	0.000
173	A	172	ALA	0	0.018	0.013	37.142	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.809	0.901	38.288	0.242	0.242	0.000	0.000	0.000	0.000
175	A	174	SER	0	0.022	-0.011	34.237	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	175	GLY	0	0.017	0.022	34.983	0.016	0.016	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.046	0.006	34.732	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	177	SER	0	-0.028	-0.032	29.843	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	178	GLY	0	0.000	0.002	30.527	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	179	ALA	0	-0.043	-0.012	31.801	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	180	GLY	0	-0.008	-0.002	29.801	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.761	0.835	27.189	0.399	0.399	0.000	0.000	0.000	0.000
183	A	182	LYS	1	0.918	0.974	30.948	0.324	0.324	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-0.747	-0.850	32.776	-0.316	-0.316	0.000	0.000	0.000	0.000
185	A	184	LYS	1	0.937	0.975	36.422	0.240	0.240	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.088	0.020	39.985	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.866	-0.917	41.796	-0.201	-0.201	0.000	0.000	0.000	0.000
188	A	187	TYR	0	-0.037	-0.039	37.095	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.017	0.033	39.011	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	189	PHE	0	0.025	0.002	40.371	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	SER	0	-0.011	-0.030	41.917	0.000	0.000	0.000	0.000	0.000	0.000
192	A	191	GLU	-1	-0.948	-0.948	44.011	-0.154	-0.154	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.070	-0.032	40.149	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	193	ASN	0	-0.023	-0.018	43.342	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	194	GLU	-1	-0.926	-0.960	44.280	-0.145	-0.145	0.000	0.000	0.000	0.000
196	A	195	SER	0	-0.006	0.012	45.399	0.005	0.005	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.020	-0.015	43.629	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	197	ARG	1	0.898	0.945	41.235	0.219	0.219	0.000	0.000	0.000	0.000
199	A	198	PRO	0	0.020	0.005	43.358	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	199	TYR	0	-0.004	0.000	36.485	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.042	-0.034	39.920	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	201	VAL	0	0.047	0.022	41.497	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	202	ALA	0	0.017	0.021	43.122	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	LYS	1	0.858	0.956	40.344	0.269	0.269	0.000	0.000	0.000	0.000
205	A	204	HIS	0	0.046	0.011	33.832	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	205	ARG	1	0.960	0.981	32.233	0.385	0.385	0.000	0.000	0.000	0.000
207	A	206	HIS	0	0.008	-0.017	30.354	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	207	VAL	0	0.049	0.040	33.751	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	208	PRO	0	0.042	0.024	34.447	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.752	-0.849	28.261	-0.556	-0.556	0.000	0.000	0.000	0.000
211	A	210	MET	0	-0.013	-0.007	32.028	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.786	-0.887	33.717	-0.294	-0.294	0.000	0.000	0.000	0.000
213	A	212	GLN	0	-0.042	-0.003	28.498	0.022	0.022	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.749	-0.862	28.643	-0.549	-0.549	0.000	0.000	0.000	0.000
215	A	214	LEU	0	-0.001	-0.003	31.954	0.006	0.006	0.000	0.000	0.000	0.000
216	A	215	GLY	0	0.020	0.009	35.183	0.014	0.014	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.719	0.830	28.450	0.530	0.530	0.000	0.000	0.000	0.000
218	A	217	ILE	0	-0.050	-0.005	32.026	0.004	0.004	0.000	0.000	0.000	0.000
219	A	218	SER	0	0.016	0.008	34.446	0.018	0.018	0.000	0.000	0.000	0.000
220	A	219	GLY	0	-0.002	0.017	37.473	0.017	0.017	0.000	0.000	0.000	0.000
221	A	220	LYS	1	0.827	0.904	38.885	0.263	0.263	0.000	0.000	0.000	0.000
222	A	221	LYS	1	0.825	0.887	40.038	0.265	0.265	0.000	0.000	0.000	0.000
223	A	222	VAL	0	0.027	0.020	38.952	0.008	0.008	0.000	0.000	0.000	0.000
224	A	223	ASN	0	-0.016	0.010	40.445	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	224	VAL	0	0.000	-0.002	38.130	0.007	0.007	0.000	0.000	0.000	0.000
226	A	225	VAL	0	0.007	0.012	41.494	0.003	0.003	0.000	0.000	0.000	0.000
227	A	226	PHE	0	0.005	-0.013	36.346	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	227	THR	0	0.018	0.000	41.402	0.007	0.007	0.000	0.000	0.000	0.000
229	A	228	PRO	0	-0.040	0.009	38.063	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	HIS	1	0.866	0.913	39.886	0.242	0.242	0.000	0.000	0.000	0.000
231	A	230	LEU	0	-0.066	-0.024	37.485	-0.015	-0.015	0.000	0.000	0.000	0.000
232	A	231	VAL	0	0.056	0.020	38.860	0.014	0.014	0.000	0.000	0.000	0.000
233	A	232	PRO	0	0.020	0.030	39.253	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	233	MET	0	-0.015	-0.006	35.993	0.012	0.012	0.000	0.000	0.000	0.000
235	A	234	THR	0	0.003	0.011	32.113	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	235	ARG	1	0.768	0.871	25.972	0.404	0.404	0.000	0.000	0.000	0.000
237	A	236	GLY	0	0.003	0.015	31.832	0.021	0.021	0.000	0.000	0.000	0.000
238	A	237	ILE	0	-0.010	-0.014	31.103	0.007	0.007	0.000	0.000	0.000	0.000
239	A	238	LEU	0	0.014	0.004	34.120	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	239	SER	0	-0.017	-0.014	35.187	0.010	0.010	0.000	0.000	0.000	0.000
241	A	240	THR	0	-0.018	-0.004	37.690	0.001	0.001	0.000	0.000	0.000	0.000
242	A	241	ILE	0	-0.018	-0.015	36.927	0.000	0.000	0.000	0.000	0.000	0.000
243	A	242	TYR	0	0.005	0.011	41.543	0.006	0.006	0.000	0.000	0.000	0.000
244	A	243	VAL	0	0.024	0.013	42.533	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	244	LYS	1	0.866	0.929	45.444	0.173	0.173	0.000	0.000	0.000	0.000
246	A	245	THR	0	-0.002	-0.030	46.055	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	246	ASP	-1	-0.814	-0.885	48.096	-0.166	-0.166	0.000	0.000	0.000	0.000
248	A	247	LYS	1	0.816	0.907	45.827	0.184	0.184	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.001	-0.021	48.543	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	249	LEU	0	0.035	-0.001	44.775	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	250	GLU	-1	-0.833	-0.906	44.756	-0.161	-0.161	0.000	0.000	0.000	0.000
252	A	251	GLU	-1	-0.870	-0.925	44.095	-0.185	-0.185	0.000	0.000	0.000	0.000
253	A	252	ILE	0	-0.018	-0.022	41.274	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	253	HIS	0	-0.015	-0.045	39.547	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	254	GLU	-1	-0.948	-0.968	39.218	-0.184	-0.184	0.000	0.000	0.000	0.000
256	A	255	ALA	0	0.016	0.013	38.381	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	256	TYR	0	-0.072	-0.080	35.781	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	257	LEU	0	-0.040	-0.020	34.453	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.799	-0.877	33.653	-0.276	-0.276	0.000	0.000	0.000	0.000
260	A	259	PHE	0	-0.065	-0.037	29.564	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	260	TYR	0	-0.034	-0.061	28.792	-0.040	-0.040	0.000	0.000	0.000	0.000
262	A	261	LYS	1	0.798	0.916	29.331	0.260	0.260	0.000	0.000	0.000	0.000
263	A	262	ASN	0	-0.029	-0.024	25.514	0.022	0.022	0.000	0.000	0.000	0.000
264	A	263	GLU	-1	-0.756	-0.845	24.171	-0.652	-0.652	0.000	0.000	0.000	0.000
265	A	264	PRO	0	-0.006	0.008	21.047	0.034	0.034	0.000	0.000	0.000	0.000
266	A	265	PHE	0	-0.010	-0.018	19.304	0.024	0.024	0.000	0.000	0.000	0.000
267	A	266	VAL	0	-0.011	0.003	25.232	0.016	0.016	0.000	0.000	0.000	0.000
268	A	267	HIS	1	0.829	0.911	27.054	0.400	0.400	0.000	0.000	0.000	0.000
269	A	268	VAL	0	0.046	0.025	31.519	0.002	0.002	0.000	0.000	0.000	0.000
270	A	269	LEU	0	-0.041	-0.018	34.955	0.010	0.010	0.000	0.000	0.000	0.000
271	A	270	PRO	0	0.033	0.015	37.555	0.001	0.001	0.000	0.000	0.000	0.000
272	A	271	MET	0	0.053	0.029	40.684	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	272	GLY	0	-0.012	0.003	43.622	0.008	0.008	0.000	0.000	0.000	0.000
274	A	273	ILE	0	-0.051	-0.009	40.395	0.005	0.005	0.000	0.000	0.000	0.000
275	A	274	TYR	0	0.023	0.002	41.288	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	275	PRO	0	-0.020	0.000	36.734	0.005	0.005	0.000	0.000	0.000	0.000
277	A	276	SER	0	0.003	0.012	38.035	0.010	0.010	0.000	0.000	0.000	0.000
278	A	277	THR	0	0.026	-0.005	34.841	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.897	0.952	33.652	0.182	0.182	0.000	0.000	0.000	0.000
280	A	279	TRP	0	0.051	0.018	33.491	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	280	CYS	0	-0.002	0.016	29.653	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	281	TYR	0	-0.046	-0.004	28.744	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	282	GLY	0	0.025	0.008	26.401	0.013	0.013	0.000	0.000	0.000	0.000
284	A	283	SER	0	-0.009	-0.019	24.338	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	284	ASN	0	0.034	-0.015	21.107	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	285	HIS	0	0.034	0.040	23.862	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	286	VAL	0	0.006	0.013	26.929	0.012	0.012	0.000	0.000	0.000	0.000
288	A	287	PHE	0	-0.028	-0.022	29.744	0.010	0.010	0.000	0.000	0.000	0.000
289	A	288	ILE	0	0.011	-0.005	32.253	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	289	GLY	0	0.026	0.029	35.722	0.010	0.010	0.000	0.000	0.000	0.000
291	A	290	MET	0	-0.031	-0.014	39.461	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	291	GLN	0	-0.012	-0.009	42.355	0.009	0.009	0.000	0.000	0.000	0.000
293	A	292	MET	0	0.051	0.038	46.138	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	293	GLU	-1	-0.801	-0.861	48.815	-0.135	-0.135	0.000	0.000	0.000	0.000
295	A	294	GLU	-1	-0.848	-0.946	51.818	-0.143	-0.143	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.796	0.883	54.246	0.129	0.129	0.000	0.000	0.000	0.000
297	A	296	THR	0	-0.054	-0.042	53.597	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	297	ASN	0	0.034	0.034	51.977	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	298	THR	0	-0.027	-0.013	48.080	-0.008	-0.008	0.000	0.000	0.000	0.000
300	A	299	LEU	0	0.056	0.029	42.155	0.004	0.004	0.000	0.000	0.000	0.000
301	A	300	ILE	0	-0.028	-0.023	43.915	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	301	LEU	0	0.023	0.021	38.442	0.001	0.001	0.000	0.000	0.000	0.000
303	A	302	MET	0	-0.051	-0.023	39.352	0.001	0.001	0.000	0.000	0.000	0.000
304	A	303	SER	0	-0.004	-0.012	33.644	0.003	0.003	0.000	0.000	0.000	0.000
305	A	304	ALA	0	-0.009	-0.005	34.059	0.005	0.005	0.000	0.000	0.000	0.000
306	A	305	ILE	0	0.053	0.006	28.003	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	306	ASP	-1	-0.732	-0.843	27.256	-0.412	-0.412	0.000	0.000	0.000	0.000
308	A	307	ASN	0	0.032	-0.015	27.209	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.009	-0.008	25.255	-0.027	-0.027	0.000	0.000	0.000	0.000
310	A	309	VAL	0	0.007	0.010	21.935	-0.058	-0.058	0.000	0.000	0.000	0.000
311	A	310	LYS	1	0.813	0.895	22.476	0.663	0.663	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.066	-0.032	24.317	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	312	ALA	0	-0.014	-0.022	23.011	0.010	0.010	0.000	0.000	0.000	0.000
314	A	313	SER	0	0.015	-0.007	19.049	-0.058	-0.058	0.000	0.000	0.000	0.000
315	A	314	GLY	0	0.021	0.011	18.073	-0.107	-0.107	0.000	0.000	0.000	0.000
316	A	315	GLN	0	0.060	0.030	18.458	-0.078	-0.078	0.000	0.000	0.000	0.000
317	A	316	ALA	0	0.005	0.015	16.735	-0.081	-0.081	0.000	0.000	0.000	0.000
318	A	317	VAL	0	0.026	0.004	13.395	-0.199	-0.199	0.000	0.000	0.000	0.000
319	A	318	GLN	0	-0.009	0.007	13.950	-0.162	-0.162	0.000	0.000	0.000	0.000
320	A	319	ASN	0	-0.025	-0.036	15.223	-0.064	-0.064	0.000	0.000	0.000	0.000
321	A	320	MET	0	0.010	0.006	9.515	-0.207	-0.207	0.000	0.000	0.000	0.000
322	A	321	ASN	0	-0.029	-0.011	10.576	-0.666	-0.666	0.000	0.000	0.000	0.000
323	A	322	ILE	0	-0.008	0.010	11.240	-0.144	-0.144	0.000	0.000	0.000	0.000
324	A	323	MET	0	-0.049	-0.018	11.493	-0.027	-0.027	0.000	0.000	0.000	0.000
325	A	324	PHE	0	-0.040	-0.032	5.034	-0.383	-0.383	0.000	0.000	0.000	0.000
326	A	325	GLY	0	-0.025	0.010	7.921	-0.239	-0.239	0.000	0.000	0.000	0.000
327	A	326	LEU	0	-0.019	-0.001	6.627	0.175	0.175	0.000	0.000	0.000	0.000
328	A	327	ASP	-1	-0.828	-0.916	10.606	-0.859	-0.859	0.000	0.000	0.000	0.000
329	A	328	GLU	-1	-0.764	-0.858	13.385	-1.051	-1.051	0.000	0.000	0.000	0.000
330	A	329	THR	0	-0.064	-0.055	15.845	-0.010	-0.010	0.000	0.000	0.000	0.000
331	A	330	LYS	1	0.841	0.923	9.545	1.382	1.382	0.000	0.000	0.000	0.000
332	A	331	GLY	0	-0.006	0.003	13.552	-0.117	-0.117	0.000	0.000	0.000	0.000
333	A	332	LEU	0	-0.099	-0.051	14.730	0.085	0.085	0.000	0.000	0.000	0.000
334	A	333	GLU	-1	-0.814	-0.908	15.318	-0.746	-0.746	0.000	0.000	0.000	0.000
335	A	334	PHE	0	-0.056	-0.012	19.169	0.083	0.083	0.000	0.000	0.000	0.000
336	A	335	THR	0	0.014	0.000	21.813	-0.020	-0.020	0.000	0.000	0.000	0.000
337	A	336	PRO	0	-0.047	-0.031	25.540	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	337	ILE	0	-0.029	0.004	26.587	0.025	0.025	0.000	0.000	0.000	0.000
339	A	338	TYR	0	0.028	-0.018	29.839	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	339	PRO	0	0.010	0.027	33.534	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)