FMO DATABASE

FMODB ID: 3QRQL

Calculation Name: 1X9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1X9Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0C1S6

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	346
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5785707.273127
FMO2-HF: Nuclear repulsion	5647823.487698
FMO2-HF: Total energy	-137883.78543
FMO2-MP2: Total energy	-138289.021321

3D Structure Molmil

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:41:LYS)

Summations of interaction energy for fragment #1(A:41: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.
-60.773	-56.882	2.805	-2.815	-3.88	-0.021

Interaction energy analysis for fragmet #1(A:41:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.936 / q_NPA : 0.967

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	43	LEU	0	-0.016	0.019	3.808	-1.401	0.834	-0.035	-1.177	-1.022	0.001
4	A	44	GLU	-1	-0.898	-0.928	5.711	-28.396	-28.396	0.000	0.000	0.000	0.000
5	A	45	ILE	0	-0.037	-0.035	8.458	0.902	0.902	0.000	0.000	0.000	0.000
6	A	46	ASN	0	-0.017	-0.025	12.215	-0.655	-0.655	0.000	0.000	0.000	0.000
7	A	47	VAL	0	-0.033	-0.025	14.333	0.838	0.838	0.000	0.000	0.000	0.000
8	A	48	LYS	1	0.794	0.894	17.234	11.293	11.293	0.000	0.000	0.000	0.000
9	A	49	SER	0	0.017	-0.003	18.745	0.054	0.054	0.000	0.000	0.000	0.000
10	A	50	ASP	-1	-0.750	-0.848	15.336	-14.513	-14.513	0.000	0.000	0.000	0.000
11	A	51	LYS	1	0.797	0.881	17.115	13.855	13.855	0.000	0.000	0.000	0.000
12	A	52	VAL	0	-0.004	0.002	19.337	0.083	0.083	0.000	0.000	0.000	0.000
13	A	53	PRO	0	0.029	0.035	22.067	0.002	0.002	0.000	0.000	0.000	0.000
14	A	54	GLN	0	-0.016	-0.029	24.647	-0.409	-0.409	0.000	0.000	0.000	0.000
15	A	55	LYS	1	0.859	0.925	25.929	8.364	8.364	0.000	0.000	0.000	0.000
16	A	56	VAL	0	-0.010	0.002	23.717	0.022	0.022	0.000	0.000	0.000	0.000
17	A	57	LYS	1	0.926	0.973	19.572	12.194	12.194	0.000	0.000	0.000	0.000
18	A	58	ASP	-1	-0.835	-0.913	23.119	-10.278	-10.278	0.000	0.000	0.000	0.000
19	A	59	LEU	0	-0.012	0.003	25.875	0.060	0.060	0.000	0.000	0.000	0.000
20	A	60	ALA	0	0.029	0.011	22.080	0.056	0.056	0.000	0.000	0.000	0.000
21	A	61	GLN	0	0.004	-0.001	19.215	-0.136	-0.136	0.000	0.000	0.000	0.000
22	A	62	GLN	0	-0.032	-0.029	23.461	0.049	0.049	0.000	0.000	0.000	0.000
23	A	63	GLN	0	0.001	0.021	26.355	0.243	0.243	0.000	0.000	0.000	0.000
24	A	64	PHE	0	-0.005	-0.002	20.813	0.065	0.065	0.000	0.000	0.000	0.000
25	A	65	ALA	0	0.010	0.016	24.285	0.030	0.030	0.000	0.000	0.000	0.000
26	A	66	GLY	0	0.022	0.008	25.245	0.130	0.130	0.000	0.000	0.000	0.000
27	A	67	TYR	0	0.013	-0.027	26.663	0.234	0.234	0.000	0.000	0.000	0.000
28	A	68	ALA	0	0.033	0.019	23.802	0.081	0.081	0.000	0.000	0.000	0.000
29	A	69	LYS	1	0.828	0.925	25.766	9.461	9.461	0.000	0.000	0.000	0.000
30	A	70	ALA	0	0.007	-0.002	28.421	0.203	0.203	0.000	0.000	0.000	0.000
31	A	71	LEU	0	0.064	0.025	26.275	0.241	0.241	0.000	0.000	0.000	0.000
32	A	72	ASP	-1	-0.721	-0.797	25.843	-10.792	-10.792	0.000	0.000	0.000	0.000
33	A	73	LYS	1	0.767	0.869	28.577	7.882	7.882	0.000	0.000	0.000	0.000
34	A	74	GLN	0	0.002	-0.007	32.051	0.193	0.193	0.000	0.000	0.000	0.000
35	A	75	SER	0	-0.036	-0.028	28.755	0.286	0.286	0.000	0.000	0.000	0.000
36	A	76	ASN	0	-0.107	-0.034	30.603	0.031	0.031	0.000	0.000	0.000	0.000
37	A	77	ALA	0	0.035	0.027	26.715	-0.200	-0.200	0.000	0.000	0.000	0.000
38	A	78	LYS	1	0.927	0.958	27.119	10.162	10.162	0.000	0.000	0.000	0.000
39	A	79	THR	0	-0.024	-0.023	25.958	-0.190	-0.190	0.000	0.000	0.000	0.000
40	A	80	GLY	0	0.021	0.014	22.931	-0.033	-0.033	0.000	0.000	0.000	0.000
41	A	81	LYS	1	0.895	0.945	19.746	12.943	12.943	0.000	0.000	0.000	0.000
42	A	82	TYR	0	0.001	-0.030	19.426	-0.305	-0.305	0.000	0.000	0.000	0.000
43	A	83	GLU	-1	-0.939	-0.969	15.170	-15.966	-15.966	0.000	0.000	0.000	0.000
44	A	84	LEU	0	-0.044	-0.022	17.271	0.135	0.135	0.000	0.000	0.000	0.000
45	A	85	GLY	0	0.049	0.031	13.309	-0.451	-0.451	0.000	0.000	0.000	0.000
46	A	86	GLU	-1	-0.824	-0.900	11.039	-18.043	-18.043	0.000	0.000	0.000	0.000
47	A	87	ALA	0	-0.028	-0.025	13.854	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	88	PHE	0	0.002	0.005	14.845	-0.413	-0.413	0.000	0.000	0.000	0.000
49	A	89	LYS	1	0.838	0.898	16.689	13.886	13.886	0.000	0.000	0.000	0.000
50	A	90	ILE	0	-0.001	0.003	19.095	-0.482	-0.482	0.000	0.000	0.000	0.000
51	A	91	TYR	0	-0.027	-0.029	19.268	0.134	0.134	0.000	0.000	0.000	0.000
52	A	92	LYS	1	0.859	0.937	23.647	8.951	8.951	0.000	0.000	0.000	0.000
53	A	93	PHE	0	0.039	0.005	24.396	-0.279	-0.279	0.000	0.000	0.000	0.000
54	A	94	ASN	0	-0.017	-0.027	26.475	-0.353	-0.353	0.000	0.000	0.000	0.000
55	A	95	GLY	0	-0.009	-0.013	25.195	0.125	0.125	0.000	0.000	0.000	0.000
56	A	96	GLU	-1	-0.817	-0.872	26.048	-9.204	-9.204	0.000	0.000	0.000	0.000
57	A	97	GLU	-1	-0.847	-0.920	22.696	-11.882	-11.882	0.000	0.000	0.000	0.000
58	A	98	ASP	-1	-0.812	-0.876	24.506	-9.982	-9.982	0.000	0.000	0.000	0.000
59	A	99	ASN	0	-0.033	-0.029	25.595	-0.379	-0.379	0.000	0.000	0.000	0.000
60	A	100	SER	0	-0.002	0.022	25.765	0.243	0.243	0.000	0.000	0.000	0.000
61	A	101	TYR	0	-0.029	-0.017	21.338	-0.469	-0.469	0.000	0.000	0.000	0.000
62	A	102	TYR	0	-0.030	-0.038	19.483	0.348	0.348	0.000	0.000	0.000	0.000
63	A	103	TYR	0	0.057	0.015	17.706	-0.689	-0.689	0.000	0.000	0.000	0.000
64	A	104	PRO	0	0.000	0.029	13.712	0.505	0.505	0.000	0.000	0.000	0.000
65	A	105	VAL	0	-0.012	0.000	16.726	0.040	0.040	0.000	0.000	0.000	0.000
66	A	106	ILE	0	-0.001	-0.007	12.591	0.005	0.005	0.000	0.000	0.000	0.000
67	A	107	LYS	1	0.848	0.904	16.903	11.905	11.905	0.000	0.000	0.000	0.000
68	A	108	ASP	-1	-0.865	-0.941	17.679	-13.027	-13.027	0.000	0.000	0.000	0.000
69	A	109	GLY	0	0.036	0.020	13.495	-0.350	-0.350	0.000	0.000	0.000	0.000
70	A	110	LYS	1	0.905	0.945	13.012	13.664	13.664	0.000	0.000	0.000	0.000
71	A	111	ILE	0	0.025	0.030	12.058	0.665	0.665	0.000	0.000	0.000	0.000
72	A	112	VAL	0	-0.046	-0.025	16.204	0.210	0.210	0.000	0.000	0.000	0.000
73	A	113	TYR	0	-0.049	-0.054	19.812	0.514	0.514	0.000	0.000	0.000	0.000
74	A	114	THR	0	-0.021	-0.018	19.497	-0.806	-0.806	0.000	0.000	0.000	0.000
75	A	115	LEU	0	-0.036	-0.018	20.920	0.552	0.552	0.000	0.000	0.000	0.000
76	A	116	THR	0	-0.035	-0.025	22.231	-0.349	-0.349	0.000	0.000	0.000	0.000
77	A	117	LEU	0	-0.029	-0.003	24.302	0.352	0.352	0.000	0.000	0.000	0.000
78	A	118	SER	0	0.050	-0.008	26.405	-0.248	-0.248	0.000	0.000	0.000	0.000
79	A	119	PRO	0	0.018	0.013	29.165	0.149	0.149	0.000	0.000	0.000	0.000
80	A	120	LYS	1	0.758	0.869	32.512	7.819	7.819	0.000	0.000	0.000	0.000
81	A	121	ASN	0	0.033	0.021	34.903	0.128	0.128	0.000	0.000	0.000	0.000
82	A	122	LYS	1	1.012	1.003	37.715	6.602	6.602	0.000	0.000	0.000	0.000
83	A	123	ASP	-1	-0.874	-0.923	39.449	-6.977	-6.977	0.000	0.000	0.000	0.000
84	A	124	ASP	-1	-0.750	-0.885	35.238	-7.672	-7.672	0.000	0.000	0.000	0.000
85	A	125	LEU	0	-0.024	-0.007	34.504	-0.167	-0.167	0.000	0.000	0.000	0.000
86	A	126	ASN	0	-0.031	-0.006	36.551	-0.067	-0.067	0.000	0.000	0.000	0.000
87	A	127	LYS	1	0.759	0.889	36.218	7.344	7.344	0.000	0.000	0.000	0.000
88	A	128	SER	0	0.019	-0.021	33.474	-0.253	-0.253	0.000	0.000	0.000	0.000
89	A	129	LYS	1	0.930	0.957	25.001	10.595	10.595	0.000	0.000	0.000	0.000
90	A	130	GLU	-1	-0.834	-0.906	28.140	-9.848	-9.848	0.000	0.000	0.000	0.000
91	A	131	ASP	-1	-0.853	-0.891	31.272	-7.874	-7.874	0.000	0.000	0.000	0.000
92	A	132	MET	0	-0.078	-0.022	31.496	0.089	0.089	0.000	0.000	0.000	0.000
93	A	133	ASN	0	-0.092	-0.037	33.010	-0.195	-0.195	0.000	0.000	0.000	0.000
94	A	134	TYR	0	-0.008	-0.043	28.058	-0.127	-0.127	0.000	0.000	0.000	0.000
95	A	135	SER	0	-0.004	0.010	31.370	0.037	0.037	0.000	0.000	0.000	0.000
96	A	136	VAL	0	-0.003	-0.007	26.787	-0.321	-0.321	0.000	0.000	0.000	0.000
97	A	137	LYS	1	0.916	0.962	27.558	9.953	9.953	0.000	0.000	0.000	0.000
98	A	138	ILE	0	-0.021	0.009	24.015	-0.407	-0.407	0.000	0.000	0.000	0.000
99	A	139	SER	0	0.031	0.016	25.099	0.387	0.387	0.000	0.000	0.000	0.000
100	A	140	ASN	0	0.009	-0.015	23.461	-0.297	-0.297	0.000	0.000	0.000	0.000
101	A	141	PHE	0	-0.011	-0.002	21.964	-0.337	-0.337	0.000	0.000	0.000	0.000
102	A	142	ILE	0	0.033	0.025	18.514	-0.449	-0.449	0.000	0.000	0.000	0.000
103	A	143	ALA	0	0.032	0.037	18.378	-0.706	-0.706	0.000	0.000	0.000	0.000
104	A	144	LYS	1	0.864	0.911	17.619	13.878	13.878	0.000	0.000	0.000	0.000
105	A	145	ASP	-1	-0.857	-0.936	17.826	-13.886	-13.886	0.000	0.000	0.000	0.000
106	A	146	LEU	0	0.012	0.001	13.871	-0.938	-0.938	0.000	0.000	0.000	0.000
107	A	147	ASP	-1	-0.778	-0.882	13.203	-18.249	-18.249	0.000	0.000	0.000	0.000
108	A	148	GLN	0	-0.066	-0.039	13.244	-0.506	-0.506	0.000	0.000	0.000	0.000
109	A	149	ILE	0	-0.040	-0.014	11.338	-0.563	-0.563	0.000	0.000	0.000	0.000
110	A	150	LYS	1	0.868	0.945	9.350	18.134	18.134	0.000	0.000	0.000	0.000
111	A	151	ASP	-1	-0.856	-0.939	6.406	-29.021	-29.021	0.000	0.000	0.000	0.000
112	A	152	LYS	1	0.787	0.905	5.631	18.665	18.665	0.000	0.000	0.000	0.000
113	A	153	ASN	0	0.003	-0.004	2.488	-9.998	-8.463	2.841	-1.631	-2.745	-0.022
114	A	154	SER	0	-0.047	-0.028	4.814	0.144	0.265	-0.001	-0.007	-0.113	0.000
115	A	155	ASN	0	0.026	0.022	7.361	0.612	0.612	0.000	0.000	0.000	0.000
116	A	156	ILE	0	0.009	0.008	9.877	0.935	0.935	0.000	0.000	0.000	0.000
117	A	157	THR	0	0.024	0.010	13.388	-0.298	-0.298	0.000	0.000	0.000	0.000
118	A	158	VAL	0	0.014	0.017	16.554	0.357	0.357	0.000	0.000	0.000	0.000
119	A	159	LEU	0	-0.017	-0.012	18.931	0.398	0.398	0.000	0.000	0.000	0.000
120	A	160	THR	0	-0.018	-0.018	22.411	0.191	0.191	0.000	0.000	0.000	0.000
121	A	161	ASP	-1	-0.733	-0.850	25.958	-9.694	-9.694	0.000	0.000	0.000	0.000
122	A	162	GLU	-1	-0.889	-0.952	29.486	-8.743	-8.743	0.000	0.000	0.000	0.000
123	A	163	LYS	1	0.824	0.907	31.432	8.594	8.594	0.000	0.000	0.000	0.000
124	A	164	GLY	0	0.024	0.028	28.527	-0.020	-0.020	0.000	0.000	0.000	0.000
125	A	165	PHE	0	0.017	0.005	23.313	-0.020	-0.020	0.000	0.000	0.000	0.000
126	A	166	TYR	0	-0.028	-0.051	22.401	0.009	0.009	0.000	0.000	0.000	0.000
127	A	167	PHE	0	0.019	0.019	16.130	-0.329	-0.329	0.000	0.000	0.000	0.000
128	A	168	GLU	-1	-0.838	-0.914	17.718	-14.208	-14.208	0.000	0.000	0.000	0.000
129	A	169	GLU	-1	-0.723	-0.843	12.235	-21.029	-21.029	0.000	0.000	0.000	0.000
130	A	170	ASP	-1	-0.869	-0.938	13.032	-20.095	-20.095	0.000	0.000	0.000	0.000
131	A	171	GLY	0	-0.030	-0.015	15.730	0.683	0.683	0.000	0.000	0.000	0.000
132	A	172	LYS	1	0.911	0.961	18.549	15.281	15.281	0.000	0.000	0.000	0.000
133	A	173	VAL	0	0.014	0.010	19.380	-0.535	-0.535	0.000	0.000	0.000	0.000
134	A	174	ARG	1	0.836	0.908	15.374	16.602	16.602	0.000	0.000	0.000	0.000
135	A	175	LEU	0	0.013	-0.005	22.116	-0.247	-0.247	0.000	0.000	0.000	0.000
136	A	176	VAL	0	-0.051	-0.016	19.640	-0.126	-0.126	0.000	0.000	0.000	0.000
137	A	177	LYS	1	0.875	0.922	23.083	10.280	10.280	0.000	0.000	0.000	0.000
138	A	178	ALA	0	0.011	0.024	26.142	0.042	0.042	0.000	0.000	0.000	0.000
139	A	179	THR	0	-0.005	0.002	29.488	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	180	PRO	0	0.001	0.026	32.108	0.113	0.113	0.000	0.000	0.000	0.000
141	A	181	LEU	0	0.005	-0.004	35.451	0.083	0.083	0.000	0.000	0.000	0.000
142	A	182	ALA	0	0.065	0.007	38.260	0.021	0.021	0.000	0.000	0.000	0.000
143	A	183	ASN	0	-0.040	-0.025	38.192	0.038	0.038	0.000	0.000	0.000	0.000
144	A	184	ASN	0	-0.039	-0.017	34.955	0.099	0.099	0.000	0.000	0.000	0.000
145	A	185	ILE	0	0.002	0.025	37.987	-0.121	-0.121	0.000	0.000	0.000	0.000
146	A	186	LYS	1	0.982	1.008	39.473	6.481	6.481	0.000	0.000	0.000	0.000
147	A	187	GLU	-1	-0.873	-0.926	38.516	-6.993	-6.993	0.000	0.000	0.000	0.000
148	A	188	LYS	1	0.827	0.904	38.193	7.035	7.035	0.000	0.000	0.000	0.000
149	A	189	GLU	-1	-0.815	-0.896	31.676	-9.140	-9.140	0.000	0.000	0.000	0.000
150	A	190	SER	0	0.013	0.014	31.421	0.061	0.061	0.000	0.000	0.000	0.000
151	A	191	ALA	0	0.020	0.005	31.292	-0.203	-0.203	0.000	0.000	0.000	0.000
152	A	192	LYS	1	0.798	0.894	26.324	9.677	9.677	0.000	0.000	0.000	0.000
153	A	193	THR	0	-0.018	-0.008	25.725	-0.349	-0.349	0.000	0.000	0.000	0.000
154	A	194	VAL	0	-0.004	-0.011	21.087	0.283	0.283	0.000	0.000	0.000	0.000
155	A	195	SER	0	0.017	0.023	24.262	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	196	PRO	0	0.038	0.002	24.689	-0.406	-0.406	0.000	0.000	0.000	0.000
157	A	197	GLN	0	0.023	0.016	24.958	-0.134	-0.134	0.000	0.000	0.000	0.000
158	A	198	LEU	0	-0.006	0.011	21.521	-0.105	-0.105	0.000	0.000	0.000	0.000
159	A	199	LYS	1	0.892	0.926	19.462	13.233	13.233	0.000	0.000	0.000	0.000
160	A	200	GLN	0	-0.023	0.009	20.549	-0.254	-0.254	0.000	0.000	0.000	0.000
161	A	201	GLU	-1	-0.826	-0.895	22.079	-11.359	-11.359	0.000	0.000	0.000	0.000
162	A	202	LEU	0	-0.037	-0.017	17.363	-0.101	-0.101	0.000	0.000	0.000	0.000
163	A	203	LYS	1	0.889	0.949	17.772	12.189	12.189	0.000	0.000	0.000	0.000
164	A	204	THR	0	-0.062	-0.032	13.572	-0.166	-0.166	0.000	0.000	0.000	0.000
165	A	205	THR	0	-0.015	-0.028	9.428	0.782	0.782	0.000	0.000	0.000	0.000
166	A	206	VAL	0	-0.025	0.002	11.087	0.346	0.346	0.000	0.000	0.000	0.000
167	A	207	THR	0	0.013	-0.007	6.100	-1.339	-1.339	0.000	0.000	0.000	0.000
168	A	208	PRO	0	0.008	-0.012	8.823	0.817	0.817	0.000	0.000	0.000	0.000
169	A	209	THR	0	0.048	0.002	7.128	1.934	1.934	0.000	0.000	0.000	0.000
170	A	210	LYS	1	0.800	0.914	8.084	20.143	20.143	0.000	0.000	0.000	0.000
171	A	211	VAL	0	-0.024	0.006	9.477	1.418	1.418	0.000	0.000	0.000	0.000
172	A	223	GLN	0	0.028	0.014	35.178	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	224	TYR	0	-0.089	-0.074	37.537	0.149	0.149	0.000	0.000	0.000	0.000
174	A	225	GLU	-1	-0.812	-0.892	36.750	-7.623	-7.623	0.000	0.000	0.000	0.000
175	A	226	ASN	0	-0.065	-0.020	39.005	0.176	0.176	0.000	0.000	0.000	0.000
176	A	227	THR	0	0.035	0.001	37.984	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	228	LEU	0	0.009	0.007	41.409	0.123	0.123	0.000	0.000	0.000	0.000
178	A	229	LYS	1	0.871	0.947	41.333	6.895	6.895	0.000	0.000	0.000	0.000
179	A	230	ASN	0	0.000	0.008	42.731	-0.121	-0.121	0.000	0.000	0.000	0.000
180	A	231	PHE	0	-0.033	-0.019	37.456	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	232	LYS	1	0.968	0.973	37.373	7.573	7.573	0.000	0.000	0.000	0.000
182	A	233	ILE	0	-0.013	0.016	33.251	0.134	0.134	0.000	0.000	0.000	0.000
183	A	234	ARG	1	0.907	0.950	36.577	6.901	6.901	0.000	0.000	0.000	0.000
184	A	235	GLU	-1	-0.832	-0.903	37.208	-7.225	-7.225	0.000	0.000	0.000	0.000
185	A	236	GLN	0	-0.039	-0.036	29.457	-0.037	-0.037	0.000	0.000	0.000	0.000
186	A	237	GLN	0	-0.032	-0.024	35.311	0.064	0.064	0.000	0.000	0.000	0.000
187	A	238	PHE	0	-0.016	-0.042	32.413	-0.248	-0.248	0.000	0.000	0.000	0.000
188	A	239	ASP	-1	-0.874	-0.929	34.030	-8.135	-8.135	0.000	0.000	0.000	0.000
189	A	240	ASN	0	0.037	0.012	36.661	0.272	0.272	0.000	0.000	0.000	0.000
190	A	241	SER	0	0.001	0.010	38.703	-0.184	-0.184	0.000	0.000	0.000	0.000
191	A	242	TRP	0	-0.001	-0.014	40.995	0.092	0.092	0.000	0.000	0.000	0.000
192	A	243	CYS	0	-0.026	0.020	39.205	0.070	0.070	0.000	0.000	0.000	0.000
193	A	244	ALA	0	0.056	0.014	40.720	0.001	0.001	0.000	0.000	0.000	0.000
194	A	245	GLY	0	0.057	0.028	44.035	0.071	0.071	0.000	0.000	0.000	0.000
195	A	246	PHE	0	0.037	-0.004	38.587	0.044	0.044	0.000	0.000	0.000	0.000
196	A	247	SER	0	-0.035	-0.017	40.869	-0.072	-0.072	0.000	0.000	0.000	0.000
197	A	248	MET	0	0.011	-0.008	42.144	0.092	0.092	0.000	0.000	0.000	0.000
198	A	249	ALA	0	0.026	0.042	43.681	0.101	0.101	0.000	0.000	0.000	0.000
199	A	250	ALA	0	-0.013	-0.002	40.907	0.048	0.048	0.000	0.000	0.000	0.000
200	A	251	LEU	0	-0.014	-0.009	42.861	0.047	0.047	0.000	0.000	0.000	0.000
201	A	252	LEU	0	-0.024	-0.009	45.058	0.099	0.099	0.000	0.000	0.000	0.000
202	A	253	ASN	0	-0.001	-0.010	44.162	0.201	0.201	0.000	0.000	0.000	0.000
203	A	254	ALA	0	-0.023	0.008	43.836	0.020	0.020	0.000	0.000	0.000	0.000
204	A	255	THR	0	-0.045	-0.028	45.795	0.114	0.114	0.000	0.000	0.000	0.000
205	A	256	LYS	1	0.808	0.902	49.092	5.781	5.781	0.000	0.000	0.000	0.000
206	A	257	ASN	0	-0.062	-0.023	47.519	-0.058	-0.058	0.000	0.000	0.000	0.000
207	A	258	THR	0	-0.002	0.005	48.074	0.062	0.062	0.000	0.000	0.000	0.000
208	A	259	ASP	-1	-0.963	-1.007	44.844	-6.667	-6.667	0.000	0.000	0.000	0.000
209	A	260	THR	0	-0.003	0.006	46.239	-0.062	-0.062	0.000	0.000	0.000	0.000
210	A	261	TYR	0	-0.041	-0.016	47.240	0.047	0.047	0.000	0.000	0.000	0.000
211	A	262	ASN	0	-0.019	-0.027	44.049	-0.180	-0.180	0.000	0.000	0.000	0.000
212	A	263	ALA	0	0.039	0.000	42.523	0.158	0.158	0.000	0.000	0.000	0.000
213	A	264	HIS	1	0.803	0.869	44.479	6.549	6.549	0.000	0.000	0.000	0.000
214	A	265	ASP	-1	-0.778	-0.874	45.966	-6.155	-6.155	0.000	0.000	0.000	0.000
215	A	266	ILE	0	-0.038	0.004	46.835	0.141	0.141	0.000	0.000	0.000	0.000
216	A	267	MET	0	-0.023	-0.013	45.984	0.133	0.133	0.000	0.000	0.000	0.000
217	A	268	ARG	1	0.763	0.870	49.184	6.019	6.019	0.000	0.000	0.000	0.000
218	A	269	THR	0	-0.045	-0.039	51.510	0.143	0.143	0.000	0.000	0.000	0.000
219	A	270	LEU	0	-0.055	-0.015	50.429	0.099	0.099	0.000	0.000	0.000	0.000
220	A	271	TYR	0	-0.056	-0.028	50.321	0.116	0.116	0.000	0.000	0.000	0.000
221	A	272	PRO	0	0.027	0.001	53.741	-0.082	-0.082	0.000	0.000	0.000	0.000
222	A	273	GLU	-1	-0.949	-0.974	56.070	-5.128	-5.128	0.000	0.000	0.000	0.000
223	A	274	VAL	0	-0.031	0.006	50.564	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	275	SER	0	0.020	-0.009	50.657	-0.062	-0.062	0.000	0.000	0.000	0.000
225	A	276	GLU	-1	-0.760	-0.877	47.821	-6.396	-6.396	0.000	0.000	0.000	0.000
226	A	277	GLN	0	-0.036	-0.008	44.967	-0.064	-0.064	0.000	0.000	0.000	0.000
227	A	278	ASP	-1	-0.868	-0.914	45.870	-6.324	-6.324	0.000	0.000	0.000	0.000
228	A	279	LEU	0	0.016	0.009	47.123	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	280	PRO	0	-0.005	0.002	41.799	-0.019	-0.019	0.000	0.000	0.000	0.000
230	A	281	ASN	0	0.007	-0.008	42.855	-0.251	-0.251	0.000	0.000	0.000	0.000
231	A	282	CYS	0	-0.050	0.009	44.706	0.075	0.075	0.000	0.000	0.000	0.000
232	A	283	ALA	0	0.023	0.009	45.811	-0.114	-0.114	0.000	0.000	0.000	0.000
233	A	284	THR	0	0.020	0.007	46.533	0.079	0.079	0.000	0.000	0.000	0.000
234	A	285	PHE	0	0.023	-0.004	47.989	-0.075	-0.075	0.000	0.000	0.000	0.000
235	A	286	PRO	0	0.061	0.011	49.307	0.068	0.068	0.000	0.000	0.000	0.000
236	A	287	ASN	0	-0.001	-0.002	51.635	0.019	0.019	0.000	0.000	0.000	0.000
237	A	288	GLN	0	0.130	0.063	51.676	-0.052	-0.052	0.000	0.000	0.000	0.000
238	A	289	MET	0	-0.048	-0.007	47.076	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	290	ILE	0	-0.009	-0.011	51.787	0.012	0.012	0.000	0.000	0.000	0.000
240	A	291	GLU	-1	-0.945	-0.963	54.736	-5.157	-5.157	0.000	0.000	0.000	0.000
241	A	292	TYR	0	0.027	0.002	50.952	0.009	0.009	0.000	0.000	0.000	0.000
242	A	293	GLY	0	0.033	0.012	53.667	0.014	0.014	0.000	0.000	0.000	0.000
243	A	294	LYS	1	0.863	0.927	54.315	5.046	5.046	0.000	0.000	0.000	0.000
244	A	295	SER	0	-0.072	-0.032	56.438	0.042	0.042	0.000	0.000	0.000	0.000
245	A	296	GLN	0	-0.032	-0.001	53.202	-0.028	-0.028	0.000	0.000	0.000	0.000
246	A	297	GLY	0	0.018	0.018	55.754	-0.054	-0.054	0.000	0.000	0.000	0.000
247	A	298	ARG	1	0.838	0.910	51.766	5.642	5.642	0.000	0.000	0.000	0.000
248	A	299	ASP	-1	-0.799	-0.886	56.007	-5.083	-5.083	0.000	0.000	0.000	0.000
249	A	300	ILE	0	-0.054	-0.025	51.655	-0.065	-0.065	0.000	0.000	0.000	0.000
250	A	301	HIS	0	-0.013	-0.011	53.582	0.048	0.048	0.000	0.000	0.000	0.000
251	A	302	TYR	0	-0.015	-0.024	49.253	-0.169	-0.169	0.000	0.000	0.000	0.000
252	A	303	GLN	0	-0.026	-0.013	49.745	0.167	0.167	0.000	0.000	0.000	0.000
253	A	304	GLU	-1	-0.950	-0.982	49.590	-5.797	-5.797	0.000	0.000	0.000	0.000
254	A	305	GLY	0	0.019	0.007	46.901	0.020	0.020	0.000	0.000	0.000	0.000
255	A	306	VAL	0	-0.037	-0.017	41.705	-0.048	-0.048	0.000	0.000	0.000	0.000
256	A	307	PRO	0	0.007	0.023	43.915	0.094	0.094	0.000	0.000	0.000	0.000
257	A	308	SER	0	0.038	0.008	44.512	-0.144	-0.144	0.000	0.000	0.000	0.000
258	A	309	TYR	0	0.062	0.020	40.158	-0.047	-0.047	0.000	0.000	0.000	0.000
259	A	310	ASN	0	0.004	-0.014	44.035	-0.047	-0.047	0.000	0.000	0.000	0.000
260	A	311	GLN	0	0.032	0.024	47.292	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	312	VAL	0	0.030	0.012	42.356	0.035	0.035	0.000	0.000	0.000	0.000
262	A	313	ASP	-1	-0.748	-0.817	45.153	-6.398	-6.398	0.000	0.000	0.000	0.000
263	A	314	GLN	0	-0.027	-0.024	46.044	0.114	0.114	0.000	0.000	0.000	0.000
264	A	315	LEU	0	0.070	0.035	48.261	0.024	0.024	0.000	0.000	0.000	0.000
265	A	316	THR	0	-0.038	-0.029	43.520	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	317	LYS	1	0.738	0.850	46.406	6.230	6.230	0.000	0.000	0.000	0.000
267	A	318	ASP	-1	-0.927	-0.941	48.951	-5.565	-5.565	0.000	0.000	0.000	0.000
268	A	319	ASN	0	-0.110	-0.062	47.683	0.083	0.083	0.000	0.000	0.000	0.000
269	A	320	VAL	0	0.008	0.007	49.357	0.044	0.044	0.000	0.000	0.000	0.000
270	A	321	GLY	0	-0.006	-0.004	46.408	-0.120	-0.120	0.000	0.000	0.000	0.000
271	A	322	ILE	0	0.022	-0.001	44.634	0.106	0.106	0.000	0.000	0.000	0.000
272	A	323	MET	0	-0.028	-0.007	43.489	-0.192	-0.192	0.000	0.000	0.000	0.000
273	A	324	ILE	0	-0.012	-0.001	38.570	0.115	0.115	0.000	0.000	0.000	0.000
274	A	325	LEU	0	-0.005	0.003	42.406	-0.052	-0.052	0.000	0.000	0.000	0.000
275	A	326	ALA	0	0.040	0.000	39.521	0.012	0.012	0.000	0.000	0.000	0.000
276	A	327	GLN	0	-0.021	-0.013	41.391	0.038	0.038	0.000	0.000	0.000	0.000
277	A	328	SER	0	0.021	0.005	38.717	-0.120	-0.120	0.000	0.000	0.000	0.000
278	A	329	VAL	0	-0.011	-0.011	38.745	0.208	0.208	0.000	0.000	0.000	0.000
279	A	330	SER	0	-0.013	0.007	38.810	0.010	0.010	0.000	0.000	0.000	0.000
280	A	331	GLN	0	-0.057	-0.019	40.738	0.006	0.006	0.000	0.000	0.000	0.000
281	A	332	ASN	0	0.053	0.019	44.212	-0.042	-0.042	0.000	0.000	0.000	0.000
282	A	333	PRO	0	-0.029	-0.028	45.200	-0.026	-0.026	0.000	0.000	0.000	0.000
283	A	334	ASN	0	-0.046	-0.012	47.023	-0.029	-0.029	0.000	0.000	0.000	0.000
284	A	335	ASP	-1	-0.897	-0.964	49.139	-5.813	-5.813	0.000	0.000	0.000	0.000
285	A	336	PRO	0	0.013	0.012	48.216	-0.109	-0.109	0.000	0.000	0.000	0.000
286	A	337	HIS	0	0.014	0.035	45.417	0.179	0.179	0.000	0.000	0.000	0.000
287	A	338	LEU	0	-0.033	-0.020	44.015	-0.128	-0.128	0.000	0.000	0.000	0.000
288	A	339	GLY	0	-0.016	-0.004	41.553	-0.021	-0.021	0.000	0.000	0.000	0.000
289	A	340	HIS	0	-0.024	-0.055	35.396	0.022	0.022	0.000	0.000	0.000	0.000
290	A	341	ALA	0	-0.003	0.006	40.003	0.134	0.134	0.000	0.000	0.000	0.000
291	A	342	LEU	0	-0.005	-0.004	35.129	-0.200	-0.200	0.000	0.000	0.000	0.000
292	A	343	ALA	0	0.041	0.026	38.648	0.224	0.224	0.000	0.000	0.000	0.000
293	A	344	VAL	0	0.011	0.014	38.755	-0.241	-0.241	0.000	0.000	0.000	0.000
294	A	345	VAL	0	-0.031	-0.027	37.589	0.081	0.081	0.000	0.000	0.000	0.000
295	A	346	GLY	0	0.053	0.015	39.768	0.100	0.100	0.000	0.000	0.000	0.000
296	A	347	ASN	0	-0.041	-0.002	39.106	-0.044	-0.044	0.000	0.000	0.000	0.000
297	A	348	ALA	0	-0.008	-0.015	36.026	-0.015	-0.015	0.000	0.000	0.000	0.000
298	A	349	LYS	1	0.830	0.927	37.627	7.079	7.079	0.000	0.000	0.000	0.000
299	A	350	ILE	0	-0.020	-0.008	30.911	-0.079	-0.079	0.000	0.000	0.000	0.000
300	A	351	ASN	0	-0.058	-0.042	29.583	0.087	0.087	0.000	0.000	0.000	0.000
301	A	352	ASP	-1	-0.848	-0.934	34.102	-7.061	-7.061	0.000	0.000	0.000	0.000
302	A	353	GLN	0	0.025	0.027	33.915	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	354	GLU	-1	-0.860	-0.926	36.882	-7.002	-7.002	0.000	0.000	0.000	0.000
304	A	355	LYS	1	0.819	0.914	32.835	8.197	8.197	0.000	0.000	0.000	0.000
305	A	356	LEU	0	0.033	0.010	36.255	0.189	0.189	0.000	0.000	0.000	0.000
306	A	357	ILE	0	-0.027	-0.013	34.382	-0.264	-0.264	0.000	0.000	0.000	0.000
307	A	358	TYR	0	-0.003	-0.020	32.571	0.158	0.158	0.000	0.000	0.000	0.000
308	A	359	TRP	0	-0.020	-0.024	33.545	-0.117	-0.117	0.000	0.000	0.000	0.000
309	A	360	ASN	0	0.074	0.046	32.218	0.357	0.357	0.000	0.000	0.000	0.000
310	A	361	PRO	0	0.026	0.023	33.719	-0.228	-0.228	0.000	0.000	0.000	0.000
311	A	362	TRP	0	0.058	0.031	31.411	-0.194	-0.194	0.000	0.000	0.000	0.000
312	A	363	ASP	-1	-0.901	-0.934	29.339	-9.987	-9.987	0.000	0.000	0.000	0.000
313	A	364	THR	0	0.034	0.022	28.231	0.171	0.171	0.000	0.000	0.000	0.000
314	A	365	GLU	-1	-0.857	-0.917	26.268	-10.517	-10.517	0.000	0.000	0.000	0.000
315	A	366	LEU	0	-0.004	0.002	30.383	0.119	0.119	0.000	0.000	0.000	0.000
316	A	367	SER	0	-0.016	-0.010	29.833	-0.442	-0.442	0.000	0.000	0.000	0.000
317	A	368	ILE	0	-0.015	-0.002	30.269	0.306	0.306	0.000	0.000	0.000	0.000
318	A	369	GLN	0	0.028	0.009	30.602	-0.466	-0.466	0.000	0.000	0.000	0.000
319	A	370	ASP	-1	-0.792	-0.891	32.772	-8.204	-8.204	0.000	0.000	0.000	0.000
320	A	371	ALA	0	-0.004	-0.011	34.933	0.046	0.046	0.000	0.000	0.000	0.000
321	A	372	ASP	-1	-0.843	-0.898	38.006	-7.336	-7.336	0.000	0.000	0.000	0.000
322	A	373	SER	0	-0.045	-0.014	35.639	-0.076	-0.076	0.000	0.000	0.000	0.000
323	A	374	SER	0	-0.005	-0.022	37.570	0.057	0.057	0.000	0.000	0.000	0.000
324	A	375	LEU	0	-0.001	0.001	34.907	0.143	0.143	0.000	0.000	0.000	0.000
325	A	376	LEU	0	-0.031	-0.009	33.832	-0.171	-0.171	0.000	0.000	0.000	0.000
326	A	377	HIS	1	0.836	0.888	27.823	9.566	9.566	0.000	0.000	0.000	0.000
327	A	378	LEU	0	-0.050	-0.026	30.126	-0.209	-0.209	0.000	0.000	0.000	0.000
328	A	379	SER	0	0.038	0.009	28.676	-0.107	-0.107	0.000	0.000	0.000	0.000
329	A	380	PHE	0	-0.048	-0.037	28.964	0.289	0.289	0.000	0.000	0.000	0.000
330	A	381	ASN	0	0.024	0.000	28.770	0.143	0.143	0.000	0.000	0.000	0.000
331	A	382	ARG	1	0.830	0.932	30.145	8.781	8.781	0.000	0.000	0.000	0.000
332	A	383	ASP	-1	-0.763	-0.871	32.753	-8.831	-8.831	0.000	0.000	0.000	0.000
333	A	384	TYR	0	-0.027	-0.022	34.930	0.201	0.201	0.000	0.000	0.000	0.000
334	A	385	ASN	0	0.023	0.005	37.606	-0.073	-0.073	0.000	0.000	0.000	0.000
335	A	386	TRP	0	-0.023	-0.028	39.337	0.005	0.005	0.000	0.000	0.000	0.000
336	A	387	TYR	0	-0.008	-0.013	41.582	0.026	0.026	0.000	0.000	0.000	0.000
337	A	388	GLY	0	0.079	0.052	45.140	0.155	0.155	0.000	0.000	0.000	0.000
338	A	389	SER	0	-0.030	-0.012	45.320	-0.225	-0.225	0.000	0.000	0.000	0.000
339	A	390	MET	0	-0.051	-0.006	47.025	0.154	0.154	0.000	0.000	0.000	0.000
340	A	391	ILE	0	0.003	0.004	48.217	-0.130	-0.130	0.000	0.000	0.000	0.000
341	A	392	GLY	0	0.018	0.001	50.077	0.121	0.121	0.000	0.000	0.000	0.000
342	A	393	TYR	0	0.037	0.023	51.994	-0.049	-0.049	0.000	0.000	0.000	0.000
343	A	394	LEU	0	0.006	0.000	54.669	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	395	GLU	-1	-0.828	-0.895	57.265	-4.958	-4.958	0.000	0.000	0.000	0.000
345	A	396	VAL	0	0.023	0.009	60.373	0.013	0.013	0.000	0.000	0.000	0.000
346	A	397	PRO	0	-0.045	-0.013	63.490	0.075	0.075	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:41:LYS)