FMO DATABASE

FMODB ID: 14MVZ

Calculation Name: 3GS3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GS3

Chain ID: A

ChEMBL ID:

UniProt ID: Q8MSU4

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

Apendix: None

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	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3075173.58631
FMO2-HF: Nuclear repulsion	2976718.983166
FMO2-HF: Total energy	-98454.603144
FMO2-MP2: Total energy	-98735.054199

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:22:LYS)

Summations of interaction energy for fragment #1(A:22: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.
-72.844	-66.728	1.109	-3.007	-4.219	-0.011

Interaction energy analysis for fragmet #1(A:22:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.970 / q_NPA : 0.981

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	24	ALA	0	0.006	0.005	3.066	0.516	3.875	0.021	-1.685	-1.696	0.003
4	A	25	THR	0	0.007	-0.010	2.489	-3.965	-1.460	1.089	-1.283	-2.311	-0.014
5	A	26	ALA	0	-0.001	0.011	4.075	4.104	4.356	-0.001	-0.039	-0.212	0.000
6	A	27	ARG	1	1.015	1.003	5.598	25.664	25.664	0.000	0.000	0.000	0.000
7	A	28	ALA	0	-0.018	-0.011	7.361	2.196	2.196	0.000	0.000	0.000	0.000
8	A	29	LYS	1	0.986	0.990	6.461	28.865	28.865	0.000	0.000	0.000	0.000
9	A	30	VAL	0	0.039	0.035	10.069	1.745	1.745	0.000	0.000	0.000	0.000
10	A	31	VAL	0	-0.002	0.003	12.023	1.512	1.512	0.000	0.000	0.000	0.000
11	A	32	ASP	-1	-0.925	-0.957	13.124	-18.722	-18.722	0.000	0.000	0.000	0.000
12	A	33	TRP	0	-0.035	-0.029	11.093	0.705	0.705	0.000	0.000	0.000	0.000
13	A	34	CYS	0	-0.032	-0.028	15.894	1.080	1.080	0.000	0.000	0.000	0.000
14	A	35	ASN	0	0.007	-0.007	17.517	1.267	1.267	0.000	0.000	0.000	0.000
15	A	36	GLU	-1	-0.931	-0.955	18.963	-13.149	-13.149	0.000	0.000	0.000	0.000
16	A	37	LEU	0	-0.034	-0.013	19.544	0.740	0.740	0.000	0.000	0.000	0.000
17	A	38	VAL	0	-0.052	-0.021	22.237	0.603	0.603	0.000	0.000	0.000	0.000
18	A	39	ILE	0	-0.028	-0.021	23.446	0.499	0.499	0.000	0.000	0.000	0.000
19	A	40	ALA	0	-0.015	0.022	23.357	0.316	0.316	0.000	0.000	0.000	0.000
20	A	41	SER	0	0.017	0.004	25.469	0.377	0.377	0.000	0.000	0.000	0.000
21	A	42	PRO	0	0.033	-0.009	26.722	-0.262	-0.262	0.000	0.000	0.000	0.000
22	A	43	SER	0	0.045	0.006	26.752	-0.125	-0.125	0.000	0.000	0.000	0.000
23	A	44	THR	0	0.034	0.030	22.242	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	45	LYS	1	0.892	0.950	22.310	9.748	9.748	0.000	0.000	0.000	0.000
25	A	46	CYS	0	-0.058	-0.024	22.536	-0.265	-0.265	0.000	0.000	0.000	0.000
26	A	47	GLU	-1	-0.920	-0.965	20.640	-11.991	-11.991	0.000	0.000	0.000	0.000
27	A	48	LEU	0	-0.040	-0.020	17.645	-0.679	-0.679	0.000	0.000	0.000	0.000
28	A	49	LEU	0	-0.004	0.004	17.624	-0.677	-0.677	0.000	0.000	0.000	0.000
29	A	50	ALA	0	0.017	0.018	18.287	-0.415	-0.415	0.000	0.000	0.000	0.000
30	A	51	LYS	1	0.976	0.992	14.326	14.240	14.240	0.000	0.000	0.000	0.000
31	A	52	VAL	0	0.019	0.003	13.618	-1.129	-1.129	0.000	0.000	0.000	0.000
32	A	53	GLN	0	-0.020	-0.010	14.100	-0.610	-0.610	0.000	0.000	0.000	0.000
33	A	54	GLU	-1	-0.936	-0.972	12.858	-16.213	-16.213	0.000	0.000	0.000	0.000
34	A	55	THR	0	-0.058	-0.023	8.436	-1.544	-1.544	0.000	0.000	0.000	0.000
35	A	56	VAL	0	-0.002	-0.006	10.739	-0.820	-0.820	0.000	0.000	0.000	0.000
36	A	57	LEU	0	-0.023	-0.006	12.755	0.401	0.401	0.000	0.000	0.000	0.000
37	A	58	GLY	0	0.024	0.008	12.535	0.917	0.917	0.000	0.000	0.000	0.000
38	A	59	SER	0	-0.084	-0.034	7.420	-0.504	-0.504	0.000	0.000	0.000	0.000
39	A	60	CYS	0	-0.066	-0.032	6.853	-2.707	-2.707	0.000	0.000	0.000	0.000
40	A	61	ALA	0	0.066	0.031	8.692	0.474	0.474	0.000	0.000	0.000	0.000
41	A	62	GLU	-1	-0.962	-0.986	8.208	-25.303	-25.303	0.000	0.000	0.000	0.000
42	A	63	LEU	0	-0.022	-0.015	8.292	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	64	ALA	0	-0.044	-0.016	12.258	0.777	0.777	0.000	0.000	0.000	0.000
44	A	65	GLU	-1	-0.918	-0.971	15.691	-13.267	-13.267	0.000	0.000	0.000	0.000
45	A	66	GLU	-1	-0.910	-0.958	12.391	-20.648	-20.648	0.000	0.000	0.000	0.000
46	A	67	PHE	0	-0.030	-0.030	12.510	0.168	0.168	0.000	0.000	0.000	0.000
47	A	68	LEU	0	0.031	0.023	17.609	0.540	0.540	0.000	0.000	0.000	0.000
48	A	69	GLU	-1	-0.935	-0.955	20.558	-11.637	-11.637	0.000	0.000	0.000	0.000
49	A	70	SER	0	-0.002	-0.023	19.424	0.556	0.556	0.000	0.000	0.000	0.000
50	A	71	VAL	0	-0.009	0.008	19.079	0.361	0.361	0.000	0.000	0.000	0.000
51	A	72	LEU	0	-0.012	-0.012	22.029	0.528	0.528	0.000	0.000	0.000	0.000
52	A	73	SER	0	-0.004	0.015	24.978	0.632	0.632	0.000	0.000	0.000	0.000
53	A	74	LEU	0	0.035	0.004	23.475	0.390	0.390	0.000	0.000	0.000	0.000
54	A	75	ALA	0	-0.059	-0.016	26.980	0.265	0.265	0.000	0.000	0.000	0.000
55	A	76	HIS	0	0.010	-0.014	29.380	0.487	0.487	0.000	0.000	0.000	0.000
56	A	77	ASP	-1	-0.832	-0.894	29.066	-9.456	-9.456	0.000	0.000	0.000	0.000
57	A	78	SER	0	0.036	0.010	31.130	0.142	0.142	0.000	0.000	0.000	0.000
58	A	79	ASN	0	-0.017	-0.012	31.139	0.126	0.126	0.000	0.000	0.000	0.000
59	A	80	MET	0	0.017	0.001	31.786	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	81	GLU	-1	-0.883	-0.947	29.845	-8.793	-8.793	0.000	0.000	0.000	0.000
61	A	82	VAL	0	0.009	-0.001	26.516	-0.260	-0.260	0.000	0.000	0.000	0.000
62	A	83	ARG	1	0.837	0.920	27.311	8.145	8.145	0.000	0.000	0.000	0.000
63	A	84	LYS	1	0.863	0.939	28.939	8.395	8.395	0.000	0.000	0.000	0.000
64	A	85	GLN	0	-0.035	-0.005	22.786	-0.439	-0.439	0.000	0.000	0.000	0.000
65	A	86	VAL	0	0.035	0.018	24.297	-0.366	-0.366	0.000	0.000	0.000	0.000
66	A	87	VAL	0	-0.025	-0.003	25.366	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	88	ALA	0	-0.022	-0.021	24.143	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	89	PHE	0	0.019	0.013	17.567	-0.221	-0.221	0.000	0.000	0.000	0.000
69	A	90	VAL	0	0.034	0.004	22.136	-0.269	-0.269	0.000	0.000	0.000	0.000
70	A	91	GLU	-1	-0.821	-0.906	24.642	-9.647	-9.647	0.000	0.000	0.000	0.000
71	A	92	GLN	0	0.001	0.007	18.851	0.462	0.462	0.000	0.000	0.000	0.000
72	A	93	VAL	0	0.010	0.001	20.362	-0.236	-0.236	0.000	0.000	0.000	0.000
73	A	94	CYS	0	-0.056	-0.024	21.637	-0.025	-0.025	0.000	0.000	0.000	0.000
74	A	95	LYS	1	0.899	0.969	22.583	10.573	10.573	0.000	0.000	0.000	0.000
75	A	96	VAL	0	-0.063	-0.044	17.778	0.018	0.018	0.000	0.000	0.000	0.000
76	A	97	LYS	1	0.908	0.975	15.476	15.162	15.162	0.000	0.000	0.000	0.000
77	A	98	VAL	0	0.031	0.032	20.605	0.149	0.149	0.000	0.000	0.000	0.000
78	A	99	GLU	-1	-0.864	-0.943	20.167	-12.765	-12.765	0.000	0.000	0.000	0.000
79	A	100	LEU	0	-0.013	-0.022	19.033	0.215	0.215	0.000	0.000	0.000	0.000
80	A	101	LEU	0	-0.014	0.020	23.684	0.214	0.214	0.000	0.000	0.000	0.000
81	A	102	PRO	0	0.004	-0.024	26.541	0.265	0.265	0.000	0.000	0.000	0.000
82	A	103	HIS	0	0.017	0.008	24.691	0.265	0.265	0.000	0.000	0.000	0.000
83	A	104	VAL	0	0.000	0.005	23.867	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	105	ILE	0	-0.010	-0.003	27.143	0.248	0.248	0.000	0.000	0.000	0.000
85	A	106	ASN	0	0.024	-0.002	30.461	0.501	0.501	0.000	0.000	0.000	0.000
86	A	107	VAL	0	-0.005	0.005	28.152	0.264	0.264	0.000	0.000	0.000	0.000
87	A	108	VAL	0	0.001	0.003	29.788	0.189	0.189	0.000	0.000	0.000	0.000
88	A	109	SER	0	0.010	-0.032	32.064	0.225	0.225	0.000	0.000	0.000	0.000
89	A	110	MET	0	-0.001	-0.029	33.345	0.204	0.204	0.000	0.000	0.000	0.000
90	A	111	LEU	0	-0.012	0.011	30.307	0.164	0.164	0.000	0.000	0.000	0.000
91	A	112	LEU	0	-0.043	-0.010	34.744	0.110	0.110	0.000	0.000	0.000	0.000
92	A	113	ARG	1	0.886	0.951	37.474	7.772	7.772	0.000	0.000	0.000	0.000
93	A	114	ASP	-1	-0.775	-0.876	35.557	-8.006	-8.006	0.000	0.000	0.000	0.000
94	A	115	ASN	0	0.042	0.010	38.277	0.246	0.246	0.000	0.000	0.000	0.000
95	A	116	SER	0	-0.077	-0.037	37.157	0.179	0.179	0.000	0.000	0.000	0.000
96	A	117	ALA	0	0.106	0.035	38.579	-0.092	-0.092	0.000	0.000	0.000	0.000
97	A	118	GLN	0	-0.071	-0.049	36.109	-0.222	-0.222	0.000	0.000	0.000	0.000
98	A	119	VAL	0	-0.001	0.011	33.187	-0.166	-0.166	0.000	0.000	0.000	0.000
99	A	120	ILE	0	0.071	0.045	34.588	-0.167	-0.167	0.000	0.000	0.000	0.000
100	A	121	LYS	1	0.912	0.956	36.571	7.146	7.146	0.000	0.000	0.000	0.000
101	A	122	ARG	1	0.871	0.965	27.031	9.410	9.410	0.000	0.000	0.000	0.000
102	A	123	VAL	0	0.028	0.009	32.275	-0.195	-0.195	0.000	0.000	0.000	0.000
103	A	124	ILE	0	0.016	0.009	33.342	-0.097	-0.097	0.000	0.000	0.000	0.000
104	A	125	GLN	0	-0.098	-0.050	33.023	-0.289	-0.289	0.000	0.000	0.000	0.000
105	A	126	ALA	0	-0.007	0.004	29.382	-0.074	-0.074	0.000	0.000	0.000	0.000
106	A	127	CYS	0	-0.037	-0.022	30.651	-0.155	-0.155	0.000	0.000	0.000	0.000
107	A	128	GLY	0	0.018	0.026	33.091	0.073	0.073	0.000	0.000	0.000	0.000
108	A	129	SER	0	-0.094	-0.071	28.751	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	130	ILE	0	0.057	0.040	28.153	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	131	TYR	0	0.018	0.003	30.126	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	132	LYS	1	0.880	0.945	32.153	8.304	8.304	0.000	0.000	0.000	0.000
112	A	133	ASN	0	-0.012	-0.024	27.469	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	134	GLY	0	0.055	0.008	29.750	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	135	LEU	0	-0.030	-0.009	31.044	0.011	0.011	0.000	0.000	0.000	0.000
115	A	136	GLN	0	-0.041	-0.031	30.905	-0.141	-0.141	0.000	0.000	0.000	0.000
116	A	137	TYR	0	0.046	0.059	26.338	0.003	0.003	0.000	0.000	0.000	0.000
117	A	138	LEU	0	0.025	0.005	30.081	0.042	0.042	0.000	0.000	0.000	0.000
118	A	139	CYS	0	-0.085	-0.037	32.614	0.154	0.154	0.000	0.000	0.000	0.000
119	A	140	SER	0	-0.010	-0.053	31.002	0.198	0.198	0.000	0.000	0.000	0.000
120	A	141	LEU	0	-0.087	-0.030	28.672	-0.087	-0.087	0.000	0.000	0.000	0.000
121	A	142	MET	0	-0.030	-0.016	32.457	0.232	0.232	0.000	0.000	0.000	0.000
122	A	143	GLU	-1	-0.965	-0.975	34.140	-8.028	-8.028	0.000	0.000	0.000	0.000
123	A	144	PRO	0	-0.040	-0.015	33.264	-0.200	-0.200	0.000	0.000	0.000	0.000
124	A	145	GLY	0	0.069	0.029	32.630	0.136	0.136	0.000	0.000	0.000	0.000
125	A	146	ASP	-1	-0.807	-0.919	33.804	-8.059	-8.059	0.000	0.000	0.000	0.000
126	A	147	SER	0	-0.059	-0.034	29.283	0.099	0.099	0.000	0.000	0.000	0.000
127	A	148	ALA	0	-0.008	0.000	31.567	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	149	GLU	-1	-0.918	-0.957	32.564	-7.493	-7.493	0.000	0.000	0.000	0.000
129	A	150	GLN	0	0.027	0.009	34.278	0.287	0.287	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.018	-0.016	31.593	0.086	0.086	0.000	0.000	0.000	0.000
131	A	152	TRP	0	0.028	-0.004	33.590	0.009	0.009	0.000	0.000	0.000	0.000
132	A	153	ASN	0	0.024	0.019	36.083	0.278	0.278	0.000	0.000	0.000	0.000
133	A	154	ILE	0	-0.024	-0.008	34.357	0.157	0.157	0.000	0.000	0.000	0.000
134	A	155	LEU	0	-0.011	-0.005	32.617	0.063	0.063	0.000	0.000	0.000	0.000
135	A	156	SER	0	-0.032	-0.019	36.460	0.174	0.174	0.000	0.000	0.000	0.000
136	A	157	LEU	0	-0.012	-0.002	38.781	0.157	0.157	0.000	0.000	0.000	0.000
137	A	158	ILE	0	-0.012	-0.008	34.192	0.100	0.100	0.000	0.000	0.000	0.000
138	A	159	LYS	1	0.799	0.898	38.548	7.273	7.273	0.000	0.000	0.000	0.000
139	A	160	ALA	0	0.033	0.025	40.662	0.122	0.122	0.000	0.000	0.000	0.000
140	A	161	GLN	0	0.002	0.030	38.892	-0.062	-0.062	0.000	0.000	0.000	0.000
141	A	162	ILE	0	-0.019	-0.026	37.231	0.069	0.069	0.000	0.000	0.000	0.000
142	A	163	LEU	0	-0.010	0.004	41.831	0.083	0.083	0.000	0.000	0.000	0.000
143	A	164	ASP	-1	-0.859	-0.929	45.102	-6.129	-6.129	0.000	0.000	0.000	0.000
144	A	165	MET	0	-0.126	-0.058	40.172	0.021	0.021	0.000	0.000	0.000	0.000
145	A	166	ILE	0	-0.024	-0.015	45.361	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	167	ASP	-1	-0.896	-0.951	47.409	-5.586	-5.586	0.000	0.000	0.000	0.000
147	A	168	ASN	0	-0.035	0.010	44.774	0.067	0.067	0.000	0.000	0.000	0.000
148	A	169	GLU	-1	-0.860	-0.928	47.924	-5.821	-5.821	0.000	0.000	0.000	0.000
149	A	170	ASN	0	-0.067	-0.041	43.580	-0.076	-0.076	0.000	0.000	0.000	0.000
150	A	171	ASP	-1	-0.745	-0.864	46.015	-6.109	-6.109	0.000	0.000	0.000	0.000
151	A	172	GLY	0	-0.022	-0.019	42.776	-0.058	-0.058	0.000	0.000	0.000	0.000
152	A	173	ILE	0	-0.017	-0.013	40.932	-0.165	-0.165	0.000	0.000	0.000	0.000
153	A	174	ARG	1	0.868	0.934	42.528	5.880	5.880	0.000	0.000	0.000	0.000
154	A	175	THR	0	-0.041	-0.021	42.140	-0.014	-0.014	0.000	0.000	0.000	0.000
155	A	176	ASN	0	-0.052	-0.050	37.612	-0.283	-0.283	0.000	0.000	0.000	0.000
156	A	177	ALA	0	0.069	0.036	40.287	-0.105	-0.105	0.000	0.000	0.000	0.000
157	A	178	ILE	0	0.032	0.027	42.027	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	179	LYS	1	0.940	0.974	37.010	7.336	7.336	0.000	0.000	0.000	0.000
159	A	180	PHE	0	-0.033	-0.029	36.074	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	181	LEU	0	0.031	0.004	39.367	-0.063	-0.063	0.000	0.000	0.000	0.000
161	A	182	GLU	-1	-0.902	-0.935	41.723	-6.836	-6.836	0.000	0.000	0.000	0.000
162	A	183	GLY	0	-0.011	-0.011	38.904	0.026	0.026	0.000	0.000	0.000	0.000
163	A	184	VAL	0	0.012	0.019	39.302	-0.075	-0.075	0.000	0.000	0.000	0.000
164	A	185	VAL	0	0.002	0.022	40.957	0.024	0.024	0.000	0.000	0.000	0.000
165	A	186	VAL	0	-0.024	-0.013	40.998	0.045	0.045	0.000	0.000	0.000	0.000
166	A	187	LEU	0	-0.041	-0.015	36.373	-0.054	-0.054	0.000	0.000	0.000	0.000
167	A	188	GLN	0	-0.043	-0.038	40.521	-0.207	-0.207	0.000	0.000	0.000	0.000
168	A	189	SER	0	0.011	-0.014	43.289	0.191	0.191	0.000	0.000	0.000	0.000
169	A	190	PHE	0	-0.005	-0.022	44.345	-0.156	-0.156	0.000	0.000	0.000	0.000
170	A	191	ALA	0	0.020	0.031	43.655	0.104	0.104	0.000	0.000	0.000	0.000
171	A	192	ASP	-1	-0.809	-0.904	45.731	-5.938	-5.938	0.000	0.000	0.000	0.000
172	A	193	GLU	-1	-1.028	-1.025	47.477	-5.964	-5.964	0.000	0.000	0.000	0.000
173	A	194	ASP	-1	-0.949	-0.973	49.529	-5.593	-5.593	0.000	0.000	0.000	0.000
174	A	195	SER	0	-0.100	-0.042	45.431	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	196	LEU	0	-0.050	-0.024	43.777	-0.047	-0.047	0.000	0.000	0.000	0.000
176	A	197	LYS	1	0.969	0.971	41.737	6.525	6.525	0.000	0.000	0.000	0.000
177	A	198	ARG	1	0.946	0.967	34.856	7.710	7.710	0.000	0.000	0.000	0.000
178	A	199	ASP	-1	-0.902	-0.956	33.380	-8.172	-8.172	0.000	0.000	0.000	0.000
179	A	200	GLY	0	-0.002	-0.002	33.734	-0.109	-0.109	0.000	0.000	0.000	0.000
180	A	201	ASP	-1	-0.918	-0.948	34.460	-7.231	-7.231	0.000	0.000	0.000	0.000
181	A	202	PHE	0	0.040	0.016	35.100	-0.185	-0.185	0.000	0.000	0.000	0.000
182	A	203	SER	0	-0.005	-0.008	37.864	0.162	0.162	0.000	0.000	0.000	0.000
183	A	204	LEU	0	-0.036	-0.012	40.421	-0.121	-0.121	0.000	0.000	0.000	0.000
184	A	205	ALA	0	-0.040	-0.028	42.637	0.032	0.032	0.000	0.000	0.000	0.000
185	A	206	ASP	-1	-0.845	-0.909	37.461	-7.467	-7.467	0.000	0.000	0.000	0.000
186	A	207	VAL	0	-0.092	-0.028	37.851	-0.200	-0.200	0.000	0.000	0.000	0.000
187	A	208	PRO	0	0.027	0.010	35.844	0.189	0.189	0.000	0.000	0.000	0.000
188	A	209	ASP	-1	-0.903	-0.955	39.025	-6.792	-6.792	0.000	0.000	0.000	0.000
189	A	210	HIS	0	-0.045	-0.029	35.655	0.243	0.243	0.000	0.000	0.000	0.000
190	A	211	CYS	0	-0.004	0.042	38.228	0.002	0.002	0.000	0.000	0.000	0.000
191	A	212	THR	0	-0.027	-0.035	39.612	0.273	0.273	0.000	0.000	0.000	0.000
192	A	213	LEU	0	0.012	0.027	35.880	0.045	0.045	0.000	0.000	0.000	0.000
193	A	214	PHE	0	0.006	-0.001	37.805	0.114	0.114	0.000	0.000	0.000	0.000
194	A	215	ARG	1	0.905	0.929	42.423	6.693	6.693	0.000	0.000	0.000	0.000
195	A	216	ARG	1	0.937	0.966	42.551	6.849	6.849	0.000	0.000	0.000	0.000
196	A	217	GLU	-1	-0.848	-0.924	45.631	-5.800	-5.800	0.000	0.000	0.000	0.000
197	A	218	LYS	1	0.986	0.998	46.376	6.339	6.339	0.000	0.000	0.000	0.000
198	A	219	LEU	0	0.009	0.020	41.092	0.000	0.000	0.000	0.000	0.000	0.000
199	A	220	GLN	0	0.046	0.022	45.367	0.002	0.002	0.000	0.000	0.000	0.000
200	A	221	GLU	-1	-0.982	-0.979	47.849	-5.690	-5.690	0.000	0.000	0.000	0.000
201	A	222	GLU	-1	-0.809	-0.902	43.853	-6.758	-6.758	0.000	0.000	0.000	0.000
202	A	223	GLY	0	-0.012	-0.016	46.237	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	224	ASN	0	-0.032	-0.036	46.972	0.082	0.082	0.000	0.000	0.000	0.000
204	A	225	ASN	0	0.025	0.022	50.070	0.041	0.041	0.000	0.000	0.000	0.000
205	A	226	ILE	0	-0.006	0.000	44.182	0.022	0.022	0.000	0.000	0.000	0.000
206	A	227	LEU	0	-0.015	-0.010	48.401	0.011	0.011	0.000	0.000	0.000	0.000
207	A	228	ASP	-1	-0.865	-0.929	50.139	-5.471	-5.471	0.000	0.000	0.000	0.000
208	A	229	ILE	0	0.018	0.007	49.696	0.074	0.074	0.000	0.000	0.000	0.000
209	A	230	LEU	0	-0.030	-0.008	46.290	0.024	0.024	0.000	0.000	0.000	0.000
210	A	231	LEU	0	-0.014	-0.020	50.697	0.054	0.054	0.000	0.000	0.000	0.000
211	A	232	GLN	0	-0.026	-0.006	53.971	0.016	0.016	0.000	0.000	0.000	0.000
212	A	233	PHE	0	-0.015	-0.032	49.781	0.048	0.048	0.000	0.000	0.000	0.000
213	A	234	HIS	0	-0.042	-0.043	52.848	0.070	0.070	0.000	0.000	0.000	0.000
214	A	235	GLY	0	0.015	0.017	54.268	0.036	0.036	0.000	0.000	0.000	0.000
215	A	236	THR	0	-0.079	-0.014	55.319	0.095	0.095	0.000	0.000	0.000	0.000
216	A	237	THR	0	0.007	-0.019	57.789	-0.023	-0.023	0.000	0.000	0.000	0.000
217	A	238	HIS	0	-0.048	-0.027	57.560	0.011	0.011	0.000	0.000	0.000	0.000
218	A	239	ILE	0	0.002	0.048	51.659	-0.094	-0.094	0.000	0.000	0.000	0.000
219	A	240	SER	0	-0.009	-0.037	49.907	0.056	0.056	0.000	0.000	0.000	0.000
220	A	241	SER	0	0.036	0.001	52.318	-0.056	-0.056	0.000	0.000	0.000	0.000
221	A	242	VAL	0	0.015	0.001	45.928	-0.035	-0.035	0.000	0.000	0.000	0.000
222	A	243	ASN	0	0.026	0.015	47.381	-0.073	-0.073	0.000	0.000	0.000	0.000
223	A	244	LEU	0	0.071	0.056	49.035	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	245	ILE	0	-0.024	0.003	47.187	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	246	ALA	0	-0.015	-0.009	44.875	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	247	CYS	0	0.026	0.028	46.389	-0.074	-0.074	0.000	0.000	0.000	0.000
227	A	248	THR	0	0.016	-0.007	48.662	0.049	0.049	0.000	0.000	0.000	0.000
228	A	249	SER	0	-0.063	-0.038	44.606	0.003	0.003	0.000	0.000	0.000	0.000
229	A	250	SER	0	0.018	-0.013	43.741	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	251	LEU	0	0.032	0.029	45.922	-0.037	-0.037	0.000	0.000	0.000	0.000
231	A	252	CYS	0	-0.050	-0.018	48.700	0.068	0.068	0.000	0.000	0.000	0.000
232	A	253	THR	0	-0.044	-0.023	42.615	0.026	0.026	0.000	0.000	0.000	0.000
233	A	254	ILE	0	0.032	0.018	45.654	-0.054	-0.054	0.000	0.000	0.000	0.000
234	A	255	ALA	0	-0.004	0.002	46.919	0.009	0.009	0.000	0.000	0.000	0.000
235	A	256	LYS	1	0.896	0.952	46.971	6.150	6.150	0.000	0.000	0.000	0.000
236	A	257	MET	0	-0.025	-0.006	41.024	-0.008	-0.008	0.000	0.000	0.000	0.000
237	A	258	ARG	1	0.816	0.916	41.595	6.666	6.666	0.000	0.000	0.000	0.000
238	A	259	PRO	0	0.103	0.048	48.104	0.081	0.081	0.000	0.000	0.000	0.000
239	A	260	ILE	0	-0.012	0.013	50.522	0.106	0.106	0.000	0.000	0.000	0.000
240	A	261	PHE	0	0.013	0.003	48.036	0.069	0.069	0.000	0.000	0.000	0.000
241	A	262	MET	0	-0.044	-0.033	53.046	0.035	0.035	0.000	0.000	0.000	0.000
242	A	263	GLY	0	-0.030	-0.011	54.484	0.064	0.064	0.000	0.000	0.000	0.000
243	A	264	ALA	0	0.095	0.040	55.175	0.057	0.057	0.000	0.000	0.000	0.000
244	A	265	VAL	0	-0.010	0.002	51.764	0.023	0.023	0.000	0.000	0.000	0.000
245	A	266	VAL	0	-0.060	-0.034	55.098	0.044	0.044	0.000	0.000	0.000	0.000
246	A	267	GLU	-1	-0.974	-0.988	57.979	-4.838	-4.838	0.000	0.000	0.000	0.000
247	A	268	ALA	0	0.000	0.006	56.254	0.060	0.060	0.000	0.000	0.000	0.000
248	A	269	PHE	0	-0.076	-0.041	52.457	0.008	0.008	0.000	0.000	0.000	0.000
249	A	270	LYS	1	0.907	0.973	58.442	4.827	4.827	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:LYS)