FMO DATABASE

FMODB ID: N9QRQ

Calculation Name: 1VGW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VGW

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F829

Base Structure: X-ray

Registration Date: 2023-09-20

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2356143.408394
FMO2-HF: Nuclear repulsion	2276168.777129
FMO2-HF: Total energy	-79974.631265
FMO2-MP2: Total energy	-80212.700163

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-119.385	-117.259	-0.004	-0.903	-1.218	-0.002

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.961 / q_NPA : 0.971

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	4	LYS	1	0.853	0.910	3.850	45.372	47.154	-0.003	-0.763	-1.016	-0.001
4	A	5	ASN	0	-0.029	-0.017	6.128	-0.629	-0.629	0.000	0.000	0.000	0.000
5	A	6	ILE	0	0.002	0.001	9.432	1.148	1.148	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.015	0.022	12.266	0.605	0.605	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.015	-0.013	15.734	0.133	0.133	0.000	0.000	0.000	0.000
8	A	9	ILE	0	0.006	0.004	18.645	0.532	0.532	0.000	0.000	0.000	0.000
9	A	10	PRO	0	-0.035	-0.003	22.240	0.235	0.235	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.024	0.005	24.845	0.344	0.344	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.058	-0.007	27.906	0.681	0.681	0.000	0.000	0.000	0.000
12	A	23	PRO	0	0.047	-0.004	35.502	0.061	0.061	0.000	0.000	0.000	0.000
13	A	24	LYS	1	0.933	0.975	34.582	7.757	7.757	0.000	0.000	0.000	0.000
14	A	25	GLN	0	0.042	0.021	30.015	0.019	0.019	0.000	0.000	0.000	0.000
15	A	26	TYR	0	-0.074	-0.075	30.061	-0.149	-0.149	0.000	0.000	0.000	0.000
16	A	27	VAL	0	-0.020	-0.009	34.001	0.279	0.279	0.000	0.000	0.000	0.000
17	A	28	GLU	-1	-0.845	-0.927	34.515	-8.640	-8.640	0.000	0.000	0.000	0.000
18	A	29	ILE	0	-0.023	-0.027	33.835	0.277	0.277	0.000	0.000	0.000	0.000
19	A	30	GLY	0	0.069	0.048	33.960	-0.229	-0.229	0.000	0.000	0.000	0.000
20	A	31	SER	0	-0.055	-0.032	33.995	0.103	0.103	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.903	0.956	28.912	8.970	8.970	0.000	0.000	0.000	0.000
22	A	33	THR	0	-0.032	-0.033	31.006	0.064	0.064	0.000	0.000	0.000	0.000
23	A	34	VAL	0	-0.024	-0.020	29.933	-0.255	-0.255	0.000	0.000	0.000	0.000
24	A	35	LEU	0	0.036	0.014	25.350	-0.257	-0.257	0.000	0.000	0.000	0.000
25	A	36	GLU	-1	-0.809	-0.877	25.711	-10.140	-10.140	0.000	0.000	0.000	0.000
26	A	37	HIS	0	-0.034	-0.019	25.540	-0.500	-0.500	0.000	0.000	0.000	0.000
27	A	38	VAL	0	-0.044	-0.012	22.641	-0.296	-0.296	0.000	0.000	0.000	0.000
28	A	39	LEU	0	-0.010	-0.008	21.020	-0.519	-0.519	0.000	0.000	0.000	0.000
29	A	40	GLY	0	0.006	0.001	20.557	-0.478	-0.478	0.000	0.000	0.000	0.000
30	A	41	ILE	0	-0.086	-0.035	20.158	-0.129	-0.129	0.000	0.000	0.000	0.000
31	A	42	PHE	0	0.003	-0.008	16.322	-0.289	-0.289	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.802	-0.892	16.067	-16.212	-16.212	0.000	0.000	0.000	0.000
33	A	44	ARG	1	0.872	0.952	17.293	11.871	11.871	0.000	0.000	0.000	0.000
34	A	45	HIS	0	-0.035	-0.030	14.446	-0.188	-0.188	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-0.912	-0.962	12.297	-16.122	-16.122	0.000	0.000	0.000	0.000
36	A	47	ALA	0	-0.042	0.001	9.573	-1.091	-1.091	0.000	0.000	0.000	0.000
37	A	48	VAL	0	-0.034	-0.028	9.710	-1.427	-1.427	0.000	0.000	0.000	0.000
38	A	49	ASP	-1	-0.827	-0.897	6.051	-29.863	-29.863	0.000	0.000	0.000	0.000
39	A	50	LEU	0	-0.049	-0.027	9.376	0.640	0.640	0.000	0.000	0.000	0.000
40	A	51	THR	0	0.003	-0.009	12.704	-0.174	-0.174	0.000	0.000	0.000	0.000
41	A	52	VAL	0	-0.022	-0.012	15.996	0.247	0.247	0.000	0.000	0.000	0.000
42	A	53	VAL	0	0.015	0.006	18.679	0.319	0.319	0.000	0.000	0.000	0.000
43	A	54	VAL	0	-0.021	0.002	21.636	-0.029	-0.029	0.000	0.000	0.000	0.000
44	A	55	VAL	0	0.020	0.002	24.262	0.362	0.362	0.000	0.000	0.000	0.000
45	A	56	SER	0	0.007	-0.030	28.023	-0.227	-0.227	0.000	0.000	0.000	0.000
46	A	57	PRO	0	0.011	-0.008	30.754	-0.072	-0.072	0.000	0.000	0.000	0.000
47	A	58	GLU	-1	-0.838	-0.897	32.149	-9.081	-9.081	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.809	-0.870	31.340	-9.591	-9.591	0.000	0.000	0.000	0.000
49	A	60	THR	0	0.014	0.002	33.124	-0.067	-0.067	0.000	0.000	0.000	0.000
50	A	61	PHE	0	-0.060	-0.034	31.693	0.194	0.194	0.000	0.000	0.000	0.000
51	A	62	ALA	0	0.028	0.013	28.814	-0.137	-0.137	0.000	0.000	0.000	0.000
52	A	63	ASP	-1	-0.798	-0.877	28.566	-10.253	-10.253	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.922	0.972	29.779	8.311	8.311	0.000	0.000	0.000	0.000
54	A	65	VAL	0	0.032	0.018	25.700	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	66	GLN	0	0.003	-0.014	22.247	-0.469	-0.469	0.000	0.000	0.000	0.000
56	A	67	THR	0	-0.051	-0.038	25.256	-0.233	-0.233	0.000	0.000	0.000	0.000
57	A	68	ALA	0	-0.030	-0.009	27.133	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	69	PHE	0	-0.019	-0.011	21.738	-0.103	-0.103	0.000	0.000	0.000	0.000
59	A	70	PRO	0	0.003	-0.003	22.075	-0.490	-0.490	0.000	0.000	0.000	0.000
60	A	71	GLN	0	-0.044	-0.013	16.566	-0.378	-0.378	0.000	0.000	0.000	0.000
61	A	72	VAL	0	-0.006	0.004	17.535	-0.898	-0.898	0.000	0.000	0.000	0.000
62	A	73	ARG	1	0.890	0.960	15.461	18.027	18.027	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.020	0.011	20.056	-0.113	-0.113	0.000	0.000	0.000	0.000
64	A	75	TRP	0	0.005	-0.012	16.479	0.321	0.321	0.000	0.000	0.000	0.000
65	A	76	LYS	1	0.833	0.903	23.921	10.114	10.114	0.000	0.000	0.000	0.000
66	A	77	ASN	0	0.011	-0.002	22.294	0.066	0.066	0.000	0.000	0.000	0.000
67	A	78	GLY	0	0.021	0.007	25.607	-0.432	-0.432	0.000	0.000	0.000	0.000
68	A	79	GLY	0	0.013	-0.007	27.298	0.111	0.111	0.000	0.000	0.000	0.000
69	A	80	GLN	0	-0.062	-0.033	29.790	0.338	0.338	0.000	0.000	0.000	0.000
70	A	81	THR	0	0.003	0.002	29.667	0.156	0.156	0.000	0.000	0.000	0.000
71	A	82	ARG	1	0.848	0.905	24.444	12.029	12.029	0.000	0.000	0.000	0.000
72	A	83	ALA	0	0.084	0.045	25.795	-0.485	-0.485	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.815	-0.892	24.975	-11.160	-11.160	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.073	-0.044	24.974	-0.397	-0.397	0.000	0.000	0.000	0.000
75	A	86	VAL	0	0.039	0.015	20.395	-0.521	-0.521	0.000	0.000	0.000	0.000
76	A	87	ARG	1	0.860	0.931	20.460	11.296	11.296	0.000	0.000	0.000	0.000
77	A	88	ASN	0	-0.032	-0.028	20.669	-0.741	-0.741	0.000	0.000	0.000	0.000
78	A	89	GLY	0	-0.010	-0.002	19.689	-0.410	-0.410	0.000	0.000	0.000	0.000
79	A	90	VAL	0	0.020	-0.003	15.150	-0.976	-0.976	0.000	0.000	0.000	0.000
80	A	91	ALA	0	0.008	0.008	15.603	-1.210	-1.210	0.000	0.000	0.000	0.000
81	A	92	LYS	1	0.873	0.949	16.798	14.041	14.041	0.000	0.000	0.000	0.000
82	A	93	LEU	0	-0.017	-0.016	12.986	-0.441	-0.441	0.000	0.000	0.000	0.000
83	A	94	LEU	0	-0.024	-0.005	11.472	-1.717	-1.717	0.000	0.000	0.000	0.000
84	A	95	GLU	-1	-0.995	-0.988	12.984	-17.635	-17.635	0.000	0.000	0.000	0.000
85	A	96	THR	0	-0.006	-0.005	14.859	-0.118	-0.118	0.000	0.000	0.000	0.000
86	A	97	GLY	0	-0.011	0.001	10.963	-0.100	-0.100	0.000	0.000	0.000	0.000
87	A	98	LEU	0	-0.052	-0.027	9.649	-2.415	-2.415	0.000	0.000	0.000	0.000
88	A	99	ALA	0	-0.017	0.005	8.329	-2.111	-2.111	0.000	0.000	0.000	0.000
89	A	100	ALA	0	0.024	0.015	5.096	1.385	1.385	0.000	0.000	0.000	0.000
90	A	101	GLU	-1	-0.854	-0.938	7.167	-24.452	-24.452	0.000	0.000	0.000	0.000
91	A	102	THR	0	0.006	0.004	3.842	-2.942	-2.598	0.000	-0.129	-0.214	-0.001
92	A	103	ASP	-1	-0.798	-0.869	4.732	-52.987	-52.987	-0.001	-0.011	0.012	0.000
93	A	104	ASN	0	-0.054	-0.039	6.963	3.207	3.207	0.000	0.000	0.000	0.000
94	A	105	ILE	0	-0.017	-0.007	10.242	0.400	0.400	0.000	0.000	0.000	0.000
95	A	106	LEU	0	0.003	-0.007	12.558	0.711	0.711	0.000	0.000	0.000	0.000
96	A	107	VAL	0	0.020	0.021	16.222	0.598	0.598	0.000	0.000	0.000	0.000
97	A	108	HIS	0	0.071	0.017	19.523	0.098	0.098	0.000	0.000	0.000	0.000
98	A	109	ASP	-1	-0.773	-0.892	22.042	-11.448	-11.448	0.000	0.000	0.000	0.000
99	A	110	ALA	0	0.026	0.004	25.804	0.127	0.127	0.000	0.000	0.000	0.000
100	A	111	ALA	0	-0.019	-0.012	26.750	0.277	0.277	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.817	0.922	25.599	11.522	11.522	0.000	0.000	0.000	0.000
102	A	113	CYS	0	-0.021	-0.027	25.819	-0.299	-0.299	0.000	0.000	0.000	0.000
103	A	114	CYS	0	0.020	0.027	27.553	0.167	0.167	0.000	0.000	0.000	0.000
104	A	115	LEU	0	0.015	0.024	20.123	0.100	0.100	0.000	0.000	0.000	0.000
105	A	116	PRO	0	-0.008	0.001	23.501	-0.156	-0.156	0.000	0.000	0.000	0.000
106	A	117	SER	0	0.059	0.024	19.318	-0.287	-0.287	0.000	0.000	0.000	0.000
107	A	118	GLU	-1	-0.787	-0.868	18.925	-11.604	-11.604	0.000	0.000	0.000	0.000
108	A	119	ALA	0	0.012	0.001	20.351	-0.273	-0.273	0.000	0.000	0.000	0.000
109	A	120	LEU	0	0.008	0.005	15.901	-0.335	-0.335	0.000	0.000	0.000	0.000
110	A	121	ALA	0	0.027	0.009	15.468	-0.906	-0.906	0.000	0.000	0.000	0.000
111	A	122	ARG	1	0.791	0.888	15.965	11.390	11.390	0.000	0.000	0.000	0.000
112	A	123	LEU	0	-0.009	-0.002	16.671	-0.378	-0.378	0.000	0.000	0.000	0.000
113	A	124	ILE	0	0.004	-0.009	10.948	-0.642	-0.642	0.000	0.000	0.000	0.000
114	A	125	GLU	-1	-0.944	-0.962	12.741	-19.368	-19.368	0.000	0.000	0.000	0.000
115	A	126	GLN	0	-0.061	-0.043	14.302	-0.196	-0.196	0.000	0.000	0.000	0.000
116	A	127	ALA	0	0.011	0.000	15.325	0.230	0.230	0.000	0.000	0.000	0.000
117	A	128	GLY	0	0.016	0.030	11.355	-0.906	-0.906	0.000	0.000	0.000	0.000
118	A	129	ASN	0	-0.035	-0.022	8.151	-6.213	-6.213	0.000	0.000	0.000	0.000
119	A	130	ALA	0	0.011	0.035	10.728	0.148	0.148	0.000	0.000	0.000	0.000
120	A	131	ALA	0	-0.045	-0.028	12.567	-1.827	-1.827	0.000	0.000	0.000	0.000
121	A	132	GLU	-1	-0.894	-0.964	13.602	-18.348	-18.348	0.000	0.000	0.000	0.000
122	A	133	GLY	0	0.020	0.013	15.289	0.525	0.525	0.000	0.000	0.000	0.000
123	A	134	GLY	0	0.036	-0.002	16.195	0.819	0.819	0.000	0.000	0.000	0.000
124	A	135	ILE	0	-0.017	-0.003	19.117	-0.415	-0.415	0.000	0.000	0.000	0.000
125	A	136	LEU	0	-0.010	0.018	21.021	0.282	0.282	0.000	0.000	0.000	0.000
126	A	137	ALA	0	0.003	-0.004	23.317	0.245	0.245	0.000	0.000	0.000	0.000
127	A	138	VAL	0	-0.023	-0.007	26.984	-0.025	-0.025	0.000	0.000	0.000	0.000
128	A	139	PRO	0	0.046	0.027	30.125	0.127	0.127	0.000	0.000	0.000	0.000
129	A	140	VAL	0	0.001	0.004	32.924	0.169	0.169	0.000	0.000	0.000	0.000
130	A	141	ALA	0	0.000	0.011	36.316	0.152	0.152	0.000	0.000	0.000	0.000
131	A	142	ASP	-1	-0.886	-0.942	38.494	-7.311	-7.311	0.000	0.000	0.000	0.000
132	A	143	THR	0	-0.065	-0.048	41.600	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	144	LEU	0	0.051	0.026	38.813	0.160	0.160	0.000	0.000	0.000	0.000
134	A	145	LYS	1	0.862	0.931	43.453	6.809	6.809	0.000	0.000	0.000	0.000
135	A	146	ARG	1	0.971	0.999	43.807	6.919	6.919	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.021	-0.002	47.098	0.147	0.147	0.000	0.000	0.000	0.000
137	A	148	GLU	-1	-0.792	-0.853	49.103	-6.442	-6.442	0.000	0.000	0.000	0.000
138	A	149	SER	0	-0.050	-0.044	51.689	0.021	0.021	0.000	0.000	0.000	0.000
139	A	150	GLY	0	-0.010	0.014	51.813	0.118	0.118	0.000	0.000	0.000	0.000
140	A	151	GLN	0	-0.016	-0.011	53.003	-0.029	-0.029	0.000	0.000	0.000	0.000
141	A	152	ILE	0	-0.019	-0.018	50.386	-0.093	-0.093	0.000	0.000	0.000	0.000
142	A	153	SER	0	-0.040	-0.043	50.626	0.080	0.080	0.000	0.000	0.000	0.000
143	A	154	ALA	0	-0.023	-0.015	48.340	0.028	0.028	0.000	0.000	0.000	0.000
144	A	155	THR	0	-0.002	0.000	47.111	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	156	VAL	0	-0.049	-0.028	42.361	0.044	0.044	0.000	0.000	0.000	0.000
146	A	157	ASP	-1	-0.784	-0.866	42.100	-7.675	-7.675	0.000	0.000	0.000	0.000
147	A	158	ARG	1	0.899	0.927	38.933	7.682	7.682	0.000	0.000	0.000	0.000
148	A	159	SER	0	-0.044	-0.043	37.668	-0.227	-0.227	0.000	0.000	0.000	0.000
149	A	160	GLY	0	-0.021	-0.002	34.238	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	161	LEU	0	-0.021	0.003	33.081	-0.315	-0.315	0.000	0.000	0.000	0.000
151	A	162	TRP	0	0.013	-0.009	27.715	0.001	0.001	0.000	0.000	0.000	0.000
152	A	163	GLN	0	-0.047	-0.019	31.819	0.199	0.199	0.000	0.000	0.000	0.000
153	A	164	ALA	0	0.061	0.030	27.282	-0.185	-0.185	0.000	0.000	0.000	0.000
154	A	165	GLN	0	-0.050	-0.037	25.690	0.089	0.089	0.000	0.000	0.000	0.000
155	A	166	THR	0	-0.026	0.008	22.843	-0.146	-0.146	0.000	0.000	0.000	0.000
156	A	167	PRO	0	0.041	-0.002	18.476	0.502	0.502	0.000	0.000	0.000	0.000
157	A	168	GLN	0	-0.085	-0.058	20.058	0.020	0.020	0.000	0.000	0.000	0.000
158	A	169	LEU	0	-0.018	0.004	12.753	-0.428	-0.428	0.000	0.000	0.000	0.000
159	A	170	PHE	0	0.056	0.019	14.691	0.239	0.239	0.000	0.000	0.000	0.000
160	A	171	GLN	0	0.033	0.020	8.444	-4.259	-4.259	0.000	0.000	0.000	0.000
161	A	172	ALA	0	0.038	0.010	10.455	2.098	2.098	0.000	0.000	0.000	0.000
162	A	173	GLY	0	0.016	-0.004	10.574	1.922	1.922	0.000	0.000	0.000	0.000
163	A	174	LEU	0	-0.082	-0.027	12.007	1.666	1.666	0.000	0.000	0.000	0.000
164	A	175	LEU	0	0.023	0.007	14.411	1.521	1.521	0.000	0.000	0.000	0.000
165	A	176	HIS	0	0.027	0.003	15.289	1.432	1.432	0.000	0.000	0.000	0.000
166	A	177	ARG	1	0.885	0.943	12.564	22.265	22.265	0.000	0.000	0.000	0.000
167	A	178	ALA	0	0.007	0.010	18.133	0.869	0.869	0.000	0.000	0.000	0.000
168	A	179	LEU	0	-0.011	-0.016	19.634	0.890	0.890	0.000	0.000	0.000	0.000
169	A	180	ALA	0	-0.027	-0.001	20.974	0.660	0.660	0.000	0.000	0.000	0.000
170	A	181	ALA	0	0.002	0.020	22.693	0.452	0.452	0.000	0.000	0.000	0.000
171	A	182	GLU	-1	-0.848	-0.931	24.953	-9.952	-9.952	0.000	0.000	0.000	0.000
172	A	183	ASN	0	-0.012	-0.016	25.448	0.062	0.062	0.000	0.000	0.000	0.000
173	A	184	LEU	0	-0.032	-0.013	28.910	0.142	0.142	0.000	0.000	0.000	0.000
174	A	185	GLY	0	0.002	0.020	30.587	0.311	0.311	0.000	0.000	0.000	0.000
175	A	186	GLY	0	-0.019	-0.021	30.721	-0.200	-0.200	0.000	0.000	0.000	0.000
176	A	187	ILE	0	-0.049	-0.023	25.704	-0.098	-0.098	0.000	0.000	0.000	0.000
177	A	188	THR	0	-0.065	-0.031	28.517	0.385	0.385	0.000	0.000	0.000	0.000
178	A	189	ASP	-1	-0.806	-0.889	25.814	-12.143	-12.143	0.000	0.000	0.000	0.000
179	A	190	GLU	-1	-0.781	-0.875	20.657	-13.450	-13.450	0.000	0.000	0.000	0.000
180	A	191	ALA	0	0.042	0.020	22.213	-0.419	-0.419	0.000	0.000	0.000	0.000
181	A	192	SER	0	-0.007	0.002	23.219	0.067	0.067	0.000	0.000	0.000	0.000
182	A	193	ALA	0	-0.008	-0.005	22.690	0.415	0.415	0.000	0.000	0.000	0.000
183	A	194	VAL	0	0.028	0.001	18.647	-0.016	-0.016	0.000	0.000	0.000	0.000
184	A	195	GLU	-1	-0.913	-0.966	21.201	-12.314	-12.314	0.000	0.000	0.000	0.000
185	A	196	LYS	1	0.755	0.893	23.954	11.371	11.371	0.000	0.000	0.000	0.000
186	A	197	LEU	0	-0.041	-0.013	18.998	0.149	0.149	0.000	0.000	0.000	0.000
187	A	198	GLY	0	-0.042	-0.016	22.194	-0.230	-0.230	0.000	0.000	0.000	0.000
188	A	199	VAL	0	-0.043	-0.006	18.340	0.027	0.027	0.000	0.000	0.000	0.000
189	A	200	ARG	1	0.945	0.957	21.119	12.469	12.469	0.000	0.000	0.000	0.000
190	A	201	PRO	0	0.009	0.019	20.176	-0.343	-0.343	0.000	0.000	0.000	0.000
191	A	202	LEU	0	0.013	0.013	17.577	0.808	0.808	0.000	0.000	0.000	0.000
192	A	203	LEU	0	-0.020	-0.012	21.301	-0.092	-0.092	0.000	0.000	0.000	0.000
193	A	204	ILE	0	0.004	0.013	19.217	0.278	0.278	0.000	0.000	0.000	0.000
194	A	205	GLN	0	-0.027	-0.022	22.811	0.439	0.439	0.000	0.000	0.000	0.000
195	A	206	GLY	0	0.058	0.031	24.261	-0.299	-0.299	0.000	0.000	0.000	0.000
196	A	207	ASP	-1	-0.823	-0.911	25.653	-9.965	-9.965	0.000	0.000	0.000	0.000
197	A	208	ALA	0	0.042	0.031	28.119	-0.021	-0.021	0.000	0.000	0.000	0.000
198	A	209	ARG	1	0.810	0.868	26.728	10.364	10.364	0.000	0.000	0.000	0.000
199	A	210	ASN	0	-0.056	-0.040	24.606	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.021	0.020	27.947	-0.154	-0.154	0.000	0.000	0.000	0.000
201	A	212	LYS	1	0.883	0.925	29.987	9.355	9.355	0.000	0.000	0.000	0.000
202	A	213	LEU	0	0.013	0.020	31.433	0.296	0.296	0.000	0.000	0.000	0.000
203	A	214	THR	0	-0.079	-0.052	33.935	-0.295	-0.295	0.000	0.000	0.000	0.000
204	A	215	GLN	0	-0.012	0.010	36.491	0.346	0.346	0.000	0.000	0.000	0.000
205	A	216	PRO	0	0.022	-0.008	39.351	-0.111	-0.111	0.000	0.000	0.000	0.000
206	A	217	GLN	0	-0.002	-0.011	39.178	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	218	ASP	-1	-0.699	-0.848	35.830	-8.338	-8.338	0.000	0.000	0.000	0.000
208	A	219	ALA	0	-0.025	-0.016	36.967	-0.124	-0.124	0.000	0.000	0.000	0.000
209	A	220	TYR	0	-0.024	-0.006	38.150	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	221	ILE	0	0.040	0.029	35.390	0.003	0.003	0.000	0.000	0.000	0.000
211	A	222	VAL	0	0.008	-0.011	32.626	-0.116	-0.116	0.000	0.000	0.000	0.000
212	A	223	ARG	1	0.901	0.957	34.292	7.623	7.623	0.000	0.000	0.000	0.000
213	A	224	LEU	0	0.028	0.014	36.375	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	225	LEU	0	-0.034	-0.014	31.762	-0.031	-0.031	0.000	0.000	0.000	0.000
215	A	226	LEU	0	-0.090	-0.037	29.407	-0.232	-0.232	0.000	0.000	0.000	0.000
216	A	227	ASP	-1	-1.025	-1.001	32.775	-7.780	-7.780	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)