FMO DATABASE

FMODB ID: 3JMVL

Calculation Name: 3DHN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DHN

Chain ID: A

ChEMBL ID:

UniProt ID: Q89Z24

Base Structure: X-ray

Registration Date: 2023-09-23

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2661462.891853
FMO2-HF: Nuclear repulsion	2575217.069616
FMO2-HF: Total energy	-86245.822236
FMO2-MP2: Total energy	-86497.371327

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-148.094	-144.155	13.335	-8.499	-8.775	-0.084

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.923 / q_NPA : 0.957

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	5	LYS	1	0.913	0.952	1.753	1.683	2.138	12.828	-6.959	-6.324	-0.067
4	A	6	LYS	1	0.974	0.987	4.098	30.768	31.061	0.001	-0.085	-0.209	0.000
5	A	7	ILE	0	0.035	0.028	6.647	0.398	0.398	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.005	-0.004	9.371	1.711	1.711	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.004	0.001	13.036	-0.284	-0.284	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.042	0.008	14.693	1.155	1.155	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.024	0.018	18.287	0.147	0.147	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.004	0.018	17.401	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	13	SER	0	-0.038	-0.035	18.920	0.568	0.568	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.046	0.019	22.018	-0.060	-0.060	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.041	0.014	22.194	-0.557	-0.557	0.000	0.000	0.000	0.000
14	A	16	VAL	0	0.075	0.029	18.681	-0.537	-0.537	0.000	0.000	0.000	0.000
15	A	17	GLY	0	0.058	0.036	18.056	-0.985	-0.985	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.054	-0.048	17.271	-0.965	-0.965	0.000	0.000	0.000	0.000
17	A	19	ALA	0	-0.007	0.000	17.231	-0.763	-0.763	0.000	0.000	0.000	0.000
18	A	20	LEU	0	-0.006	-0.004	13.305	-1.098	-1.098	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.012	0.000	12.506	-1.986	-1.986	0.000	0.000	0.000	0.000
20	A	22	ASN	0	0.005	-0.016	13.024	-1.508	-1.508	0.000	0.000	0.000	0.000
21	A	23	GLU	-1	-0.803	-0.892	10.393	-26.364	-26.364	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.020	0.008	8.388	-2.486	-2.486	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.029	-0.016	8.132	-3.655	-3.655	0.000	0.000	0.000	0.000
24	A	26	ASN	0	-0.024	-0.018	9.806	-1.100	-1.100	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.737	0.851	6.242	36.431	36.431	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.010	0.010	5.309	-7.803	-7.803	0.000	0.000	0.000	0.000
27	A	29	PHE	0	-0.050	-0.014	2.787	-10.567	-8.783	0.326	-1.003	-1.107	-0.013
28	A	30	GLU	-1	-0.976	-0.994	6.197	-24.642	-24.642	0.000	0.000	0.000	0.000
29	A	31	VAL	0	0.008	0.002	8.984	-0.583	-0.583	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.048	-0.026	11.284	2.549	2.549	0.000	0.000	0.000	0.000
31	A	33	ALA	0	0.031	0.017	14.486	-0.156	-0.156	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.018	0.010	16.741	0.946	0.946	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.017	-0.005	19.781	0.116	0.116	0.000	0.000	0.000	0.000
34	A	36	ARG	1	1.005	0.985	22.867	11.249	11.249	0.000	0.000	0.000	0.000
35	A	37	HIS	0	-0.048	-0.023	26.135	0.422	0.422	0.000	0.000	0.000	0.000
36	A	38	PRO	0	0.048	0.016	24.245	-0.247	-0.247	0.000	0.000	0.000	0.000
37	A	39	GLU	-1	-0.863	-0.929	25.142	-11.324	-11.324	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.907	0.935	25.925	11.271	11.271	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.008	0.013	20.070	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.896	0.946	23.404	11.931	11.931	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.001	0.015	16.868	0.198	0.198	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.928	-0.955	19.891	-13.685	-13.685	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.032	0.005	12.524	-0.888	-0.888	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.843	-0.927	13.974	-21.007	-21.007	0.000	0.000	0.000	0.000
45	A	47	HIS	1	0.793	0.906	8.694	27.951	27.951	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.030	0.024	12.151	-1.587	-1.587	0.000	0.000	0.000	0.000
47	A	49	LYS	1	0.910	0.958	14.853	22.009	22.009	0.000	0.000	0.000	0.000
48	A	50	VAL	0	0.039	0.022	17.065	-0.535	-0.535	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.918	0.953	17.728	17.758	17.758	0.000	0.000	0.000	0.000
50	A	52	LYS	1	0.955	0.981	21.600	10.956	10.956	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.012	0.000	22.727	-0.130	-0.130	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.845	-0.885	24.754	-10.832	-10.832	0.000	0.000	0.000	0.000
53	A	55	VAL	0	-0.045	-0.030	23.010	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.067	-0.052	25.518	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.004	0.001	27.833	0.272	0.272	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.046	0.005	24.963	-0.478	-0.478	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.904	-0.959	25.072	-11.567	-11.567	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.871	-0.935	25.207	-11.971	-11.971	0.000	0.000	0.000	0.000
59	A	61	VAL	0	-0.051	-0.012	20.766	-0.776	-0.776	0.000	0.000	0.000	0.000
60	A	62	CYS	0	-0.042	-0.005	20.542	-0.815	-0.815	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.871	-0.937	20.027	-14.374	-14.374	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.064	-0.033	17.929	-0.629	-0.629	0.000	0.000	0.000	0.000
63	A	65	CYS	0	-0.052	-0.026	16.024	-1.369	-1.369	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.909	0.963	15.179	12.684	12.684	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.061	-0.030	12.863	-0.136	-0.136	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.097	-0.033	10.873	-1.942	-1.942	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.773	-0.883	5.627	-42.721	-42.721	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.044	-0.028	8.269	0.619	0.619	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.005	-0.001	10.145	0.029	0.029	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.038	0.027	9.862	0.391	0.391	0.000	0.000	0.000	0.000
71	A	73	SER	0	-0.015	-0.014	13.932	0.777	0.777	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.009	-0.012	17.653	0.090	0.090	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.043	-0.019	19.445	0.647	0.647	0.000	0.000	0.000	0.000
74	A	76	ASN	0	0.024	0.033	22.789	0.346	0.346	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.016	0.015	25.970	-0.037	-0.037	0.000	0.000	0.000	0.000
76	A	78	GLY	0	0.012	-0.053	28.744	0.233	0.233	0.000	0.000	0.000	0.000
77	A	79	TRP	0	-0.046	-0.042	30.588	0.130	0.130	0.000	0.000	0.000	0.000
78	A	80	ASN	0	0.059	0.047	33.390	0.009	0.009	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.056	-0.056	35.351	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.048	-0.015	35.805	0.161	0.161	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.905	-0.940	38.409	-8.067	-8.067	0.000	0.000	0.000	0.000
82	A	84	ILE	0	-0.003	0.013	38.153	0.172	0.172	0.000	0.000	0.000	0.000
83	A	85	TYR	0	-0.054	-0.046	34.487	-0.240	-0.240	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.848	-0.901	35.589	-8.536	-8.536	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.795	-0.895	33.144	-9.918	-9.918	0.000	0.000	0.000	0.000
86	A	88	THR	0	-0.013	0.003	29.659	-0.178	-0.178	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.012	0.003	29.776	-0.419	-0.419	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.882	0.927	29.643	9.618	9.618	0.000	0.000	0.000	0.000
89	A	91	VAL	0	-0.030	-0.016	26.569	-0.261	-0.261	0.000	0.000	0.000	0.000
90	A	92	TYR	0	-0.031	-0.022	24.941	-0.532	-0.532	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.020	0.005	24.648	-0.556	-0.556	0.000	0.000	0.000	0.000
92	A	94	THR	0	-0.014	0.013	25.152	-0.207	-0.207	0.000	0.000	0.000	0.000
93	A	95	ILE	0	-0.026	-0.004	20.577	-0.463	-0.463	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.001	0.004	19.461	-0.716	-0.716	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.838	-0.936	20.534	-12.821	-12.821	0.000	0.000	0.000	0.000
96	A	98	GLY	0	-0.013	-0.018	22.218	0.035	0.035	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.040	-0.029	16.007	-0.456	-0.456	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.865	0.916	17.101	12.715	12.715	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.909	0.963	18.433	12.122	12.122	0.000	0.000	0.000	0.000
100	A	102	ALA	0	-0.032	-0.022	17.113	0.311	0.311	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.021	-0.007	15.467	-0.417	-0.417	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.039	0.003	12.032	-0.949	-0.949	0.000	0.000	0.000	0.000
103	A	105	ASN	0	0.020	-0.006	9.470	2.031	2.031	0.000	0.000	0.000	0.000
104	A	106	ARG	1	0.785	0.865	8.949	27.555	27.555	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.002	-0.005	11.259	-0.617	-0.617	0.000	0.000	0.000	0.000
106	A	108	LEU	0	0.014	0.012	10.732	0.413	0.413	0.000	0.000	0.000	0.000
107	A	109	MET	0	-0.019	-0.011	14.744	0.217	0.217	0.000	0.000	0.000	0.000
108	A	110	VAL	0	0.006	0.008	17.634	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.017	0.007	19.283	0.631	0.631	0.000	0.000	0.000	0.000
110	A	112	GLY	0	0.029	-0.014	22.339	0.123	0.123	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.024	0.007	25.458	-0.179	-0.179	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.033	0.011	27.547	0.261	0.261	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.064	0.022	26.996	0.218	0.218	0.000	0.000	0.000	0.000
114	A	116	LEU	0	-0.044	0.002	25.103	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	117	PHE	0	-0.021	-0.001	29.101	0.380	0.380	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.031	0.006	31.512	-0.256	-0.256	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.007	0.002	34.086	0.195	0.195	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.005	-0.010	35.899	-0.163	-0.163	0.000	0.000	0.000	0.000
119	A	121	GLY	0	-0.010	0.001	36.023	0.205	0.205	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.015	0.021	36.668	0.123	0.123	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.930	0.953	29.923	9.907	9.907	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.027	0.015	31.267	0.233	0.233	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.042	-0.014	32.439	0.014	0.014	0.000	0.000	0.000	0.000
124	A	126	ASP	-1	-0.958	-0.973	35.020	-8.556	-8.556	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.036	-0.013	36.983	0.250	0.250	0.000	0.000	0.000	0.000
126	A	128	GLY	0	-0.001	0.006	39.049	0.201	0.201	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.941	-0.970	36.773	-8.133	-8.133	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.086	-0.031	34.212	-0.209	-0.209	0.000	0.000	0.000	0.000
129	A	131	PRO	0	0.021	0.003	35.270	0.235	0.235	0.000	0.000	0.000	0.000
130	A	132	GLU	-1	-0.873	-0.950	37.807	-7.444	-7.444	0.000	0.000	0.000	0.000
131	A	133	ASN	0	-0.033	-0.028	37.063	-0.170	-0.170	0.000	0.000	0.000	0.000
132	A	134	ILE	0	-0.011	0.000	32.302	-0.125	-0.125	0.000	0.000	0.000	0.000
133	A	135	LEU	0	0.018	0.018	34.380	-0.278	-0.278	0.000	0.000	0.000	0.000
134	A	136	PRO	0	0.000	-0.008	35.380	-0.203	-0.203	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.068	0.033	32.473	-0.126	-0.126	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.047	-0.020	30.736	-0.397	-0.397	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.988	0.983	31.190	8.138	8.138	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.035	0.035	31.860	-0.115	-0.115	0.000	0.000	0.000	0.000
139	A	141	LEU	0	-0.041	-0.018	24.629	-0.213	-0.213	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.002	-0.019	27.793	-0.372	-0.372	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.884	-0.957	29.650	-9.493	-9.493	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.004	0.004	23.410	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	145	TYR	0	0.035	-0.002	23.432	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.021	-0.005	26.305	-0.088	-0.088	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.085	-0.042	29.127	0.258	0.258	0.000	0.000	0.000	0.000
146	A	148	PHE	0	0.012	0.003	26.721	0.265	0.265	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.019	0.026	21.181	-0.124	-0.124	0.000	0.000	0.000	0.000
148	A	150	MET	0	-0.038	-0.004	23.241	-0.481	-0.481	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.828	0.909	25.407	10.334	10.334	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.793	-0.859	20.347	-13.282	-13.282	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.910	0.937	20.402	11.505	11.505	0.000	0.000	0.000	0.000
152	A	154	GLU	-1	-0.996	-0.984	19.283	-12.668	-12.668	0.000	0.000	0.000	0.000
153	A	155	ILE	0	0.009	0.008	14.909	-0.500	-0.500	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.822	-0.887	11.461	-21.244	-21.244	0.000	0.000	0.000	0.000
155	A	157	TRP	0	-0.006	-0.003	13.542	-1.533	-1.533	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.027	0.013	13.550	0.251	0.251	0.000	0.000	0.000	0.000
157	A	159	PHE	0	-0.033	-0.005	16.527	-0.194	-0.194	0.000	0.000	0.000	0.000
158	A	160	PHE	0	0.009	0.001	15.785	0.356	0.356	0.000	0.000	0.000	0.000
159	A	161	SER	0	0.012	0.011	18.843	0.190	0.190	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.016	0.017	21.638	-0.129	-0.129	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.010	0.014	22.550	0.424	0.424	0.000	0.000	0.000	0.000
162	A	164	ALA	0	-0.012	-0.025	25.537	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.931	-0.952	28.584	-10.359	-10.359	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.021	-0.007	21.686	-0.513	-0.513	0.000	0.000	0.000	0.000
165	A	167	ARG	1	0.940	0.965	25.782	10.354	10.354	0.000	0.000	0.000	0.000
166	A	168	PRO	0	-0.033	-0.014	24.010	-0.414	-0.414	0.000	0.000	0.000	0.000
167	A	169	GLY	0	-0.001	-0.010	23.707	0.616	0.616	0.000	0.000	0.000	0.000
168	A	170	VAL	0	0.003	0.008	22.684	-0.147	-0.147	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.886	0.963	12.547	21.409	21.409	0.000	0.000	0.000	0.000
170	A	172	THR	0	-0.039	-0.048	19.676	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	173	GLY	0	-0.053	-0.027	17.205	-0.104	-0.104	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.827	0.897	18.089	12.595	12.595	0.000	0.000	0.000	0.000
173	A	175	TYR	0	0.036	0.005	15.075	0.519	0.519	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.921	0.971	21.020	12.220	12.220	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.037	0.016	16.011	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.021	-0.017	20.555	0.550	0.550	0.000	0.000	0.000	0.000
177	A	179	LYS	1	0.961	0.980	21.513	12.696	12.696	0.000	0.000	0.000	0.000
178	A	180	ASP	-1	-0.833	-0.921	23.650	-12.578	-12.578	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.906	-0.935	26.657	-10.174	-10.174	0.000	0.000	0.000	0.000
180	A	182	MET	0	-0.037	-0.023	27.239	-0.398	-0.398	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.040	-0.007	24.423	0.241	0.241	0.000	0.000	0.000	0.000
182	A	184	VAL	0	0.001	-0.007	27.747	-0.068	-0.068	0.000	0.000	0.000	0.000
183	A	185	ASP	-1	-0.804	-0.901	30.277	-9.898	-9.898	0.000	0.000	0.000	0.000
184	A	186	ILE	0	-0.038	-0.035	31.426	0.234	0.234	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.075	-0.043	34.605	0.288	0.288	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.022	0.032	34.695	0.242	0.242	0.000	0.000	0.000	0.000
187	A	189	ASN	0	-0.037	-0.022	32.694	0.133	0.133	0.000	0.000	0.000	0.000
188	A	190	SER	0	0.044	0.033	28.070	-0.328	-0.328	0.000	0.000	0.000	0.000
189	A	191	HIS	0	-0.042	-0.031	27.489	-0.107	-0.107	0.000	0.000	0.000	0.000
190	A	192	ILE	0	-0.014	-0.014	20.927	-0.259	-0.259	0.000	0.000	0.000	0.000
191	A	193	SER	0	0.033	0.032	21.454	0.079	0.079	0.000	0.000	0.000	0.000
192	A	194	VAL	0	0.022	-0.008	19.937	-0.591	-0.591	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.831	-0.930	18.067	-15.471	-15.471	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.732	-0.833	16.665	-17.278	-17.278	0.000	0.000	0.000	0.000
195	A	197	TYR	0	-0.020	-0.007	16.580	-1.141	-1.141	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.007	-0.013	14.325	-1.025	-1.025	0.000	0.000	0.000	0.000
197	A	199	ALA	0	-0.011	-0.009	12.277	-1.986	-1.986	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.028	0.025	11.500	-1.980	-1.980	0.000	0.000	0.000	0.000
199	A	201	MET	0	-0.018	-0.004	12.007	-1.509	-1.509	0.000	0.000	0.000	0.000
200	A	202	ILE	0	-0.041	-0.027	6.783	-1.856	-1.856	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.805	-0.872	7.078	-34.506	-34.506	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.756	-0.853	8.332	-27.132	-27.132	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.055	-0.025	5.658	-0.132	-0.132	0.000	0.000	0.000	0.000
204	A	206	GLU	-1	-0.992	-1.008	2.564	-67.101	-66.006	0.181	-0.406	-0.869	-0.004
205	A	207	HIS	0	-0.065	-0.029	4.245	-3.680	-3.368	-0.001	-0.046	-0.266	0.000
206	A	208	PRO	0	-0.043	-0.016	6.329	4.814	4.814	0.000	0.000	0.000	0.000
207	A	209	LYS	1	0.876	0.937	9.220	24.601	24.601	0.000	0.000	0.000	0.000
208	A	210	HIS	0	-0.058	-0.009	12.803	2.708	2.708	0.000	0.000	0.000	0.000
209	A	211	HIS	1	0.813	0.882	9.990	20.347	20.347	0.000	0.000	0.000	0.000
210	A	212	GLN	0	-0.015	0.015	14.853	1.105	1.105	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.883	-0.945	17.561	-15.037	-15.037	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.802	0.885	18.758	11.904	11.904	0.000	0.000	0.000	0.000
213	A	215	PHE	0	-0.039	-0.008	14.635	0.345	0.345	0.000	0.000	0.000	0.000
214	A	216	THR	0	-0.004	-0.023	20.414	0.168	0.168	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.017	-0.012	17.985	-0.480	-0.480	0.000	0.000	0.000	0.000
216	A	218	GLY	0	0.030	0.017	21.516	0.507	0.507	0.000	0.000	0.000	0.000
217	A	219	TYR	0	-0.054	-0.041	22.168	-0.130	-0.130	0.000	0.000	0.000	0.000
218	A	220	LEU	0	0.009	0.006	25.731	0.270	0.270	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.867	-0.922	27.729	-11.040	-11.040	0.000	0.000	0.000	0.000
220	A	222	HIS	1	0.950	0.979	29.815	9.082	9.082	0.000	0.000	0.000	0.000
221	A	223	HIS	0	0.022	0.017	31.165	0.092	0.092	0.000	0.000	0.000	0.000
222	A	224	HIS	0	-0.028	-0.021	32.736	0.340	0.340	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)