FMO DATABASE

FMODB ID: KGJ73

Calculation Name: 4HL6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HL6

Chain ID: A

ChEMBL ID:

UniProt ID: P76518

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	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	375
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5533534.700537
FMO2-HF: Nuclear repulsion	5387567.825895
FMO2-HF: Total energy	-145966.874641
FMO2-MP2: Total energy	-146385.079781

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:7:LYS)

Summations of interaction energy for fragment #1(A:7: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.
-263.261	-266.199	37.555	-19.477	-15.139	-0.206

Interaction energy analysis for fragmet #1(A:7:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.807 / q_NPA : 0.863

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	9	PRO	0	-0.011	-0.006	3.869	-4.197	-1.826	-0.027	-1.381	-0.962	0.002
4	A	10	PHE	0	-0.001	-0.005	6.482	2.918	2.918	0.000	0.000	0.000	0.000
5	A	11	GLU	-1	-0.796	-0.863	1.700	-172.304	-179.270	37.072	-17.481	-12.626	-0.207
6	A	12	GLY	0	-0.022	-0.008	5.236	2.364	2.443	-0.001	-0.003	-0.074	0.000
7	A	13	LEU	0	-0.040	0.000	7.746	3.517	3.517	0.000	0.000	0.000	0.000
8	A	14	LEU	0	-0.014	-0.003	10.362	-1.910	-1.910	0.000	0.000	0.000	0.000
9	A	15	VAL	0	-0.026	-0.023	12.638	1.775	1.775	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.035	0.018	14.920	-0.246	-0.246	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.726	-0.837	17.065	-15.761	-15.761	0.000	0.000	0.000	0.000
12	A	18	MET	0	0.003	0.009	19.056	0.257	0.257	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.100	-0.060	20.175	0.676	0.676	0.000	0.000	0.000	0.000
14	A	20	HIS	0	-0.062	-0.045	22.687	0.033	0.033	0.000	0.000	0.000	0.000
15	A	21	VAL	0	0.003	-0.008	24.890	0.172	0.172	0.000	0.000	0.000	0.000
16	A	22	LEU	0	0.016	0.007	22.408	-0.439	-0.439	0.000	0.000	0.000	0.000
17	A	23	ASN	0	-0.040	-0.009	22.517	-0.524	-0.524	0.000	0.000	0.000	0.000
18	A	24	GLY	0	0.022	0.017	22.120	-0.319	-0.319	0.000	0.000	0.000	0.000
19	A	25	PRO	0	-0.007	0.010	19.311	-0.749	-0.749	0.000	0.000	0.000	0.000
20	A	26	PHE	0	0.051	0.021	17.644	-1.047	-1.047	0.000	0.000	0.000	0.000
21	A	27	GLY	0	0.037	0.018	16.805	-0.732	-0.732	0.000	0.000	0.000	0.000
22	A	28	THR	0	-0.012	-0.039	15.352	-0.876	-0.876	0.000	0.000	0.000	0.000
23	A	29	GLN	0	-0.033	-0.021	11.686	-0.824	-0.824	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.042	-0.016	11.902	-1.668	-1.668	0.000	0.000	0.000	0.000
25	A	31	LEU	0	0.014	0.006	10.908	-1.370	-1.370	0.000	0.000	0.000	0.000
26	A	32	CYS	0	-0.017	0.006	8.965	-2.684	-2.684	0.000	0.000	0.000	0.000
27	A	33	ASN	0	-0.042	-0.031	7.572	-3.508	-3.508	0.000	0.000	0.000	0.000
28	A	34	MET	0	-0.036	-0.011	5.860	-1.131	-1.131	0.000	0.000	0.000	0.000
29	A	35	GLY	0	0.006	-0.001	4.242	-1.686	-1.614	-0.001	-0.027	-0.045	0.000
30	A	36	ALA	0	0.007	0.020	4.875	-2.394	-2.311	-0.001	-0.002	-0.079	0.000
31	A	37	ARG	1	0.731	0.804	8.405	24.705	24.705	0.000	0.000	0.000	0.000
32	A	38	VAL	0	-0.026	-0.015	9.863	2.469	2.469	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.025	0.021	12.786	0.251	0.251	0.000	0.000	0.000	0.000
34	A	40	LYS	1	0.794	0.909	15.496	16.006	16.006	0.000	0.000	0.000	0.000
35	A	41	VAL	0	-0.019	-0.011	18.150	0.214	0.214	0.000	0.000	0.000	0.000
36	A	42	GLU	-1	-0.692	-0.806	20.975	-13.863	-13.863	0.000	0.000	0.000	0.000
37	A	43	PRO	0	0.022	0.009	24.118	0.160	0.160	0.000	0.000	0.000	0.000
38	A	44	PRO	0	0.044	0.004	27.816	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	45	GLY	0	-0.035	-0.012	29.211	0.328	0.328	0.000	0.000	0.000	0.000
40	A	46	HIS	0	-0.032	-0.020	29.984	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	47	GLY	0	0.027	0.001	25.853	-0.226	-0.226	0.000	0.000	0.000	0.000
42	A	48	ASP	-1	-0.793	-0.896	22.928	-12.684	-12.684	0.000	0.000	0.000	0.000
43	A	49	ASP	-1	-0.825	-0.914	25.472	-10.612	-10.612	0.000	0.000	0.000	0.000
44	A	50	THR	0	-0.049	-0.032	24.053	0.118	0.118	0.000	0.000	0.000	0.000
45	A	51	ARG	1	0.737	0.848	20.666	13.968	13.968	0.000	0.000	0.000	0.000
46	A	52	THR	0	-0.064	-0.033	26.455	0.324	0.324	0.000	0.000	0.000	0.000
47	A	53	PHE	0	-0.004	0.016	27.899	0.339	0.339	0.000	0.000	0.000	0.000
48	A	54	GLY	0	0.038	0.052	28.785	-0.207	-0.207	0.000	0.000	0.000	0.000
49	A	55	PRO	0	-0.036	-0.034	27.531	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.021	-0.041	27.489	-0.225	-0.225	0.000	0.000	0.000	0.000
51	A	57	VAL	0	-0.017	-0.011	24.915	0.346	0.346	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.896	-0.947	24.332	-11.972	-11.972	0.000	0.000	0.000	0.000
53	A	59	GLY	0	-0.020	-0.003	25.370	-0.258	-0.258	0.000	0.000	0.000	0.000
54	A	60	GLN	0	0.022	0.033	19.793	-0.356	-0.356	0.000	0.000	0.000	0.000
55	A	61	SER	0	0.004	-0.017	24.648	0.131	0.131	0.000	0.000	0.000	0.000
56	A	62	LEU	0	0.003	-0.012	22.751	-0.541	-0.541	0.000	0.000	0.000	0.000
57	A	63	TYR	0	-0.023	0.004	22.183	-0.541	-0.541	0.000	0.000	0.000	0.000
58	A	64	TYR	0	0.002	-0.012	19.045	-0.633	-0.633	0.000	0.000	0.000	0.000
59	A	65	SER	0	0.021	-0.035	18.991	-0.672	-0.672	0.000	0.000	0.000	0.000
60	A	66	PHE	0	0.002	-0.027	17.437	-0.930	-0.930	0.000	0.000	0.000	0.000
61	A	67	ILE	0	-0.064	-0.029	17.083	-0.650	-0.650	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.059	0.019	16.212	-0.459	-0.459	0.000	0.000	0.000	0.000
63	A	69	HIS	1	0.880	0.968	11.583	20.243	20.243	0.000	0.000	0.000	0.000
64	A	70	GLY	0	0.016	0.000	10.565	-1.080	-1.080	0.000	0.000	0.000	0.000
65	A	71	LYS	1	0.751	0.911	10.724	16.164	16.164	0.000	0.000	0.000	0.000
66	A	72	GLU	-1	-0.837	-0.891	12.108	-24.520	-24.520	0.000	0.000	0.000	0.000
67	A	73	SER	0	-0.017	-0.035	14.538	0.959	0.959	0.000	0.000	0.000	0.000
68	A	74	VAL	0	0.001	0.002	18.410	0.136	0.136	0.000	0.000	0.000	0.000
69	A	75	VAL	0	-0.038	-0.013	21.143	0.287	0.287	0.000	0.000	0.000	0.000
70	A	76	LEU	0	0.012	0.005	23.087	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	77	ASP	-1	-0.837	-0.899	26.803	-9.637	-9.637	0.000	0.000	0.000	0.000
72	A	78	LEU	0	0.040	0.017	26.549	0.174	0.174	0.000	0.000	0.000	0.000
73	A	79	LYS	1	0.807	0.885	30.530	9.592	9.592	0.000	0.000	0.000	0.000
74	A	80	ASN	0	-0.043	-0.015	31.573	0.531	0.531	0.000	0.000	0.000	0.000
75	A	81	ASP	-1	-0.856	-0.949	31.813	-9.502	-9.502	0.000	0.000	0.000	0.000
76	A	82	HIS	0	-0.033	0.000	28.289	0.044	0.044	0.000	0.000	0.000	0.000
77	A	83	ASP	-1	-0.773	-0.899	27.682	-11.520	-11.520	0.000	0.000	0.000	0.000
78	A	84	LYS	1	0.832	0.911	27.079	9.255	9.255	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.016	0.002	28.032	-0.365	-0.365	0.000	0.000	0.000	0.000
80	A	86	ILE	0	0.014	0.008	23.007	-0.375	-0.375	0.000	0.000	0.000	0.000
81	A	87	PHE	0	0.040	0.006	23.340	-0.640	-0.640	0.000	0.000	0.000	0.000
82	A	88	ILE	0	0.018	0.002	23.574	-0.454	-0.454	0.000	0.000	0.000	0.000
83	A	89	ASN	0	-0.041	-0.030	22.821	-0.028	-0.028	0.000	0.000	0.000	0.000
84	A	90	MET	0	-0.004	0.018	19.144	-0.521	-0.521	0.000	0.000	0.000	0.000
85	A	91	LEU	0	0.006	0.004	19.737	-0.610	-0.610	0.000	0.000	0.000	0.000
86	A	92	LYS	1	0.840	0.926	21.668	12.137	12.137	0.000	0.000	0.000	0.000
87	A	93	GLN	0	-0.078	-0.037	17.192	-0.596	-0.596	0.000	0.000	0.000	0.000
88	A	94	ALA	0	-0.024	0.014	16.512	-1.113	-1.113	0.000	0.000	0.000	0.000
89	A	95	ASP	-1	-0.772	-0.869	13.951	-21.121	-21.121	0.000	0.000	0.000	0.000
90	A	96	VAL	0	-0.042	-0.027	15.503	0.918	0.918	0.000	0.000	0.000	0.000
91	A	97	LEU	0	0.008	0.014	17.963	-0.386	-0.386	0.000	0.000	0.000	0.000
92	A	98	ALA	0	0.008	0.005	18.893	0.567	0.567	0.000	0.000	0.000	0.000
93	A	99	GLU	-1	-0.813	-0.893	20.841	-11.142	-11.142	0.000	0.000	0.000	0.000
94	A	100	ASN	0	0.051	0.012	24.075	-0.243	-0.243	0.000	0.000	0.000	0.000
95	A	101	PHE	0	-0.009	0.017	26.339	0.378	0.378	0.000	0.000	0.000	0.000
96	A	102	ARG	1	0.888	0.928	29.657	8.627	8.627	0.000	0.000	0.000	0.000
97	A	103	PRO	0	0.091	0.048	32.832	-0.104	-0.104	0.000	0.000	0.000	0.000
98	A	104	GLY	0	0.034	0.024	33.514	0.205	0.205	0.000	0.000	0.000	0.000
99	A	105	THR	0	-0.094	-0.063	31.976	0.256	0.256	0.000	0.000	0.000	0.000
100	A	106	MET	0	0.048	0.033	25.912	0.047	0.047	0.000	0.000	0.000	0.000
101	A	107	GLU	-1	-0.889	-0.952	30.620	-8.963	-8.963	0.000	0.000	0.000	0.000
102	A	108	LYS	1	0.857	0.922	33.545	8.900	8.900	0.000	0.000	0.000	0.000
103	A	109	LEU	0	-0.026	-0.006	30.702	0.185	0.185	0.000	0.000	0.000	0.000
104	A	110	GLY	0	-0.037	-0.014	33.451	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	111	PHE	0	0.015	0.003	29.110	-0.140	-0.140	0.000	0.000	0.000	0.000
106	A	112	SER	0	0.060	0.055	30.836	-0.218	-0.218	0.000	0.000	0.000	0.000
107	A	113	TRP	0	0.036	0.011	25.451	-0.394	-0.394	0.000	0.000	0.000	0.000
108	A	114	GLU	-1	-0.872	-0.951	29.940	-9.803	-9.803	0.000	0.000	0.000	0.000
109	A	115	THR	0	0.010	-0.006	31.238	-0.052	-0.052	0.000	0.000	0.000	0.000
110	A	116	LEU	0	-0.033	-0.023	25.779	-0.295	-0.295	0.000	0.000	0.000	0.000
111	A	117	GLN	0	-0.080	-0.026	27.036	-0.427	-0.427	0.000	0.000	0.000	0.000
112	A	118	GLU	-1	-0.951	-0.979	28.439	-9.659	-9.659	0.000	0.000	0.000	0.000
113	A	119	ILE	0	-0.055	-0.019	25.358	-0.085	-0.085	0.000	0.000	0.000	0.000
114	A	120	ASN	0	-0.013	-0.029	20.346	-0.100	-0.100	0.000	0.000	0.000	0.000
115	A	121	PRO	0	0.028	0.023	24.796	-0.218	-0.218	0.000	0.000	0.000	0.000
116	A	122	ARG	1	0.826	0.901	18.015	16.009	16.009	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.003	0.015	20.070	-0.678	-0.678	0.000	0.000	0.000	0.000
118	A	124	ILE	0	-0.045	-0.028	18.904	0.731	0.731	0.000	0.000	0.000	0.000
119	A	125	TYR	0	-0.039	-0.032	20.818	-0.345	-0.345	0.000	0.000	0.000	0.000
120	A	126	ALA	0	0.005	-0.012	20.741	0.178	0.178	0.000	0.000	0.000	0.000
121	A	127	SER	0	0.017	0.011	22.737	-0.264	-0.264	0.000	0.000	0.000	0.000
122	A	128	SER	0	-0.045	-0.057	24.449	0.024	0.024	0.000	0.000	0.000	0.000
123	A	129	SER	0	0.015	0.003	26.367	0.125	0.125	0.000	0.000	0.000	0.000
124	A	130	GLY	0	0.046	0.007	29.907	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	131	PHE	0	-0.036	-0.045	32.589	0.096	0.096	0.000	0.000	0.000	0.000
126	A	132	GLY	0	0.057	0.051	30.758	0.126	0.126	0.000	0.000	0.000	0.000
127	A	133	HIS	0	-0.024	-0.039	29.193	0.505	0.505	0.000	0.000	0.000	0.000
128	A	134	THR	0	-0.037	-0.023	33.199	0.303	0.303	0.000	0.000	0.000	0.000
129	A	135	GLY	0	0.066	0.035	36.142	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	136	PRO	0	-0.031	-0.033	39.229	-0.034	-0.034	0.000	0.000	0.000	0.000
131	A	137	LEU	0	0.009	0.002	39.032	0.132	0.132	0.000	0.000	0.000	0.000
132	A	138	LYS	1	0.850	0.935	35.736	8.097	8.097	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.799	-0.884	35.938	-8.307	-8.307	0.000	0.000	0.000	0.000
134	A	140	ALA	0	-0.008	0.007	38.275	0.076	0.076	0.000	0.000	0.000	0.000
135	A	141	PRO	0	-0.044	-0.036	37.288	-0.241	-0.241	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.023	0.013	34.655	0.131	0.131	0.000	0.000	0.000	0.000
137	A	143	TYR	0	0.061	0.033	32.862	-0.151	-0.151	0.000	0.000	0.000	0.000
138	A	144	ASP	-1	-0.679	-0.821	30.339	-9.321	-9.321	0.000	0.000	0.000	0.000
139	A	145	THR	0	0.005	-0.004	32.457	0.069	0.069	0.000	0.000	0.000	0.000
140	A	146	ILE	0	-0.016	0.002	35.777	0.220	0.220	0.000	0.000	0.000	0.000
141	A	147	ILE	0	0.033	0.025	32.703	0.196	0.196	0.000	0.000	0.000	0.000
142	A	148	GLN	0	-0.018	-0.019	31.875	0.315	0.315	0.000	0.000	0.000	0.000
143	A	149	ALA	0	-0.009	0.001	35.801	0.163	0.163	0.000	0.000	0.000	0.000
144	A	150	MET	0	-0.030	-0.022	38.686	0.112	0.112	0.000	0.000	0.000	0.000
145	A	151	SER	0	-0.029	-0.032	35.940	0.081	0.081	0.000	0.000	0.000	0.000
146	A	152	GLY	0	0.042	0.021	37.918	0.018	0.018	0.000	0.000	0.000	0.000
147	A	153	ILE	0	0.033	0.016	34.258	0.125	0.125	0.000	0.000	0.000	0.000
148	A	154	MET	0	-0.032	-0.007	37.420	0.118	0.118	0.000	0.000	0.000	0.000
149	A	155	MET	0	-0.014	-0.005	39.468	0.165	0.165	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.770	-0.875	39.372	-6.912	-6.912	0.000	0.000	0.000	0.000
151	A	157	THR	0	-0.057	-0.021	37.202	-0.027	-0.027	0.000	0.000	0.000	0.000
152	A	158	GLY	0	0.037	0.013	39.560	0.107	0.107	0.000	0.000	0.000	0.000
153	A	159	TYR	0	-0.003	-0.007	41.825	0.044	0.044	0.000	0.000	0.000	0.000
154	A	160	PRO	0	0.008	0.001	44.773	0.002	0.002	0.000	0.000	0.000	0.000
155	A	161	ASP	-1	-0.897	-0.947	47.406	-5.982	-5.982	0.000	0.000	0.000	0.000
156	A	162	ALA	0	-0.073	-0.018	45.745	0.065	0.065	0.000	0.000	0.000	0.000
157	A	163	PRO	0	0.002	-0.007	45.914	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	164	PRO	0	0.007	-0.004	43.209	-0.112	-0.112	0.000	0.000	0.000	0.000
159	A	165	VAL	0	-0.040	-0.009	39.134	0.040	0.040	0.000	0.000	0.000	0.000
160	A	166	ARG	1	0.851	0.934	30.758	9.179	9.179	0.000	0.000	0.000	0.000
161	A	167	VAL	0	0.045	0.030	31.433	0.049	0.049	0.000	0.000	0.000	0.000
162	A	168	GLY	0	-0.015	-0.017	32.397	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	169	THR	0	-0.022	-0.020	26.342	-0.254	-0.254	0.000	0.000	0.000	0.000
164	A	170	SER	0	0.002	-0.005	27.277	0.389	0.389	0.000	0.000	0.000	0.000
165	A	171	LEU	0	0.009	0.006	27.302	-0.368	-0.368	0.000	0.000	0.000	0.000
166	A	172	ALA	0	0.051	0.034	27.733	-0.249	-0.249	0.000	0.000	0.000	0.000
167	A	173	ASP	-1	-0.855	-0.948	25.574	-10.945	-10.945	0.000	0.000	0.000	0.000
168	A	174	LEU	0	0.011	0.005	21.956	-0.414	-0.414	0.000	0.000	0.000	0.000
169	A	175	CYS	0	-0.007	0.008	22.863	-0.546	-0.546	0.000	0.000	0.000	0.000
170	A	176	GLY	0	0.033	0.014	24.250	-0.220	-0.220	0.000	0.000	0.000	0.000
171	A	177	GLY	0	0.061	0.031	21.391	-0.268	-0.268	0.000	0.000	0.000	0.000
172	A	178	VAL	0	-0.013	-0.015	19.440	-0.791	-0.791	0.000	0.000	0.000	0.000
173	A	179	TYR	0	-0.022	-0.003	20.302	-0.475	-0.475	0.000	0.000	0.000	0.000
174	A	180	LEU	0	-0.002	0.015	19.950	-0.170	-0.170	0.000	0.000	0.000	0.000
175	A	181	PHE	0	-0.004	-0.006	12.518	-0.283	-0.283	0.000	0.000	0.000	0.000
176	A	182	SER	0	-0.029	-0.037	17.125	-0.332	-0.332	0.000	0.000	0.000	0.000
177	A	183	GLY	0	0.036	0.028	18.907	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	184	ILE	0	0.011	0.005	15.694	0.018	0.018	0.000	0.000	0.000	0.000
179	A	185	VAL	0	0.016	0.009	13.900	-0.272	-0.272	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.046	-0.037	16.217	0.094	0.094	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.018	-0.008	19.498	0.338	0.338	0.000	0.000	0.000	0.000
182	A	188	LEU	0	0.011	0.011	13.908	0.219	0.219	0.000	0.000	0.000	0.000
183	A	189	TYR	0	-0.023	-0.007	16.540	0.242	0.242	0.000	0.000	0.000	0.000
184	A	190	GLY	0	-0.010	-0.005	17.733	0.404	0.404	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.750	0.849	15.013	18.788	18.788	0.000	0.000	0.000	0.000
186	A	192	GLU	-1	-0.820	-0.895	15.057	-18.160	-18.160	0.000	0.000	0.000	0.000
187	A	193	LYS	1	0.883	0.943	18.669	11.935	11.935	0.000	0.000	0.000	0.000
188	A	194	SER	0	-0.023	-0.017	22.144	0.288	0.288	0.000	0.000	0.000	0.000
189	A	195	GLN	0	-0.003	0.016	19.176	0.175	0.175	0.000	0.000	0.000	0.000
190	A	196	ARG	1	0.855	0.926	22.952	11.929	11.929	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.049	0.032	22.595	-0.315	-0.315	0.000	0.000	0.000	0.000
192	A	198	ALA	0	-0.060	-0.035	23.596	0.552	0.552	0.000	0.000	0.000	0.000
193	A	199	HIS	0	-0.014	-0.007	24.207	-0.200	-0.200	0.000	0.000	0.000	0.000
194	A	200	VAL	0	-0.035	-0.013	21.580	0.266	0.266	0.000	0.000	0.000	0.000
195	A	201	ASP	-1	-0.769	-0.859	24.806	-10.396	-10.396	0.000	0.000	0.000	0.000
196	A	202	ILE	0	-0.024	-0.009	23.990	0.144	0.144	0.000	0.000	0.000	0.000
197	A	203	ALA	0	0.031	0.023	27.424	0.074	0.074	0.000	0.000	0.000	0.000
198	A	204	MET	0	-0.035	-0.025	28.184	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	205	PHE	0	0.002	0.006	30.160	0.098	0.098	0.000	0.000	0.000	0.000
200	A	206	ASP	-1	-0.819	-0.912	31.408	-8.959	-8.959	0.000	0.000	0.000	0.000
201	A	207	ALA	0	-0.023	-0.005	27.569	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	208	THR	0	-0.038	-0.037	29.345	-0.159	-0.159	0.000	0.000	0.000	0.000
203	A	209	LEU	0	-0.008	-0.012	31.784	0.145	0.145	0.000	0.000	0.000	0.000
204	A	210	SER	0	-0.058	-0.029	30.147	0.046	0.046	0.000	0.000	0.000	0.000
205	A	211	PHE	0	-0.007	-0.013	25.685	-0.135	-0.135	0.000	0.000	0.000	0.000
206	A	212	LEU	0	-0.053	-0.015	31.871	0.109	0.109	0.000	0.000	0.000	0.000
207	A	213	GLU	-1	-0.860	-0.929	33.665	-7.954	-7.954	0.000	0.000	0.000	0.000
208	A	214	HIS	0	0.048	0.024	35.774	0.310	0.310	0.000	0.000	0.000	0.000
209	A	215	GLY	0	-0.004	0.007	38.862	0.211	0.211	0.000	0.000	0.000	0.000
210	A	216	LEU	0	0.016	0.010	37.577	0.211	0.211	0.000	0.000	0.000	0.000
211	A	217	MET	0	-0.034	-0.017	36.108	0.211	0.211	0.000	0.000	0.000	0.000
212	A	218	ALA	0	0.025	0.009	41.286	0.170	0.170	0.000	0.000	0.000	0.000
213	A	219	TYR	0	-0.023	0.013	43.789	0.152	0.152	0.000	0.000	0.000	0.000
214	A	220	ILE	0	-0.025	-0.017	42.409	0.162	0.162	0.000	0.000	0.000	0.000
215	A	221	ALA	0	-0.037	-0.008	45.397	0.121	0.121	0.000	0.000	0.000	0.000
216	A	222	THR	0	-0.069	-0.057	47.199	0.165	0.165	0.000	0.000	0.000	0.000
217	A	223	GLY	0	-0.003	0.012	48.930	0.135	0.135	0.000	0.000	0.000	0.000
218	A	224	LYS	1	0.786	0.897	47.775	6.350	6.350	0.000	0.000	0.000	0.000
219	A	225	SER	0	0.000	0.004	44.316	-0.169	-0.169	0.000	0.000	0.000	0.000
220	A	226	PRO	0	-0.016	0.006	44.525	0.111	0.111	0.000	0.000	0.000	0.000
221	A	227	GLN	0	0.007	-0.033	43.327	0.253	0.253	0.000	0.000	0.000	0.000
222	A	228	ARG	1	0.801	0.891	42.898	6.960	6.960	0.000	0.000	0.000	0.000
223	A	229	LEU	0	0.026	0.006	41.750	0.147	0.147	0.000	0.000	0.000	0.000
224	A	230	GLY	0	0.011	0.015	42.298	0.082	0.082	0.000	0.000	0.000	0.000
225	A	231	ASN	0	-0.081	-0.057	39.029	-0.234	-0.234	0.000	0.000	0.000	0.000
226	A	232	ARG	1	0.881	0.969	40.178	6.420	6.420	0.000	0.000	0.000	0.000
227	A	233	HIS	0	0.060	0.031	38.442	0.107	0.107	0.000	0.000	0.000	0.000
228	A	234	PRO	0	-0.012	-0.005	40.904	0.189	0.189	0.000	0.000	0.000	0.000
229	A	235	TYR	0	-0.037	-0.040	42.465	0.232	0.232	0.000	0.000	0.000	0.000
230	A	236	MET	0	-0.029	0.008	38.581	0.049	0.049	0.000	0.000	0.000	0.000
231	A	237	ALA	0	-0.003	0.014	44.226	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	238	PRO	0	0.004	0.016	45.593	0.089	0.089	0.000	0.000	0.000	0.000
233	A	239	PHE	0	0.031	-0.015	37.163	-0.108	-0.108	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.698	-0.823	41.436	-6.879	-6.879	0.000	0.000	0.000	0.000
235	A	241	VAL	0	-0.011	0.008	38.732	-0.109	-0.109	0.000	0.000	0.000	0.000
236	A	242	PHE	0	-0.056	-0.035	41.377	0.226	0.226	0.000	0.000	0.000	0.000
237	A	243	ASN	0	-0.040	-0.044	43.285	-0.204	-0.204	0.000	0.000	0.000	0.000
238	A	244	THR	0	-0.021	-0.038	43.661	0.074	0.074	0.000	0.000	0.000	0.000
239	A	245	GLN	0	-0.082	-0.024	46.303	0.009	0.009	0.000	0.000	0.000	0.000
240	A	246	ASP	-1	-0.851	-0.909	42.838	-6.924	-6.924	0.000	0.000	0.000	0.000
241	A	247	LYS	1	0.899	0.957	36.066	7.994	7.994	0.000	0.000	0.000	0.000
242	A	248	PRO	0	0.001	0.005	40.194	0.051	0.051	0.000	0.000	0.000	0.000
243	A	249	ILE	0	0.028	0.020	38.923	-0.193	-0.193	0.000	0.000	0.000	0.000
244	A	250	THR	0	-0.048	-0.034	36.148	0.066	0.066	0.000	0.000	0.000	0.000
245	A	251	ILE	0	0.017	0.010	39.028	-0.058	-0.058	0.000	0.000	0.000	0.000
246	A	252	CYS	0	-0.018	-0.010	37.564	0.026	0.026	0.000	0.000	0.000	0.000
247	A	253	CYS	0	0.013	0.015	39.610	-0.037	-0.037	0.000	0.000	0.000	0.000
248	A	254	GLY	0	0.020	0.002	40.917	0.136	0.136	0.000	0.000	0.000	0.000
249	A	255	ASN	0	-0.022	-0.016	41.925	0.153	0.153	0.000	0.000	0.000	0.000
250	A	256	ASP	-1	-0.719	-0.865	44.882	-6.089	-6.089	0.000	0.000	0.000	0.000
251	A	257	LYS	1	0.949	0.988	43.083	6.768	6.768	0.000	0.000	0.000	0.000
252	A	258	LEU	0	-0.018	-0.015	40.437	0.022	0.022	0.000	0.000	0.000	0.000
253	A	259	PHE	0	0.082	0.025	44.669	0.000	0.000	0.000	0.000	0.000	0.000
254	A	260	SER	0	-0.006	-0.002	47.752	0.077	0.077	0.000	0.000	0.000	0.000
255	A	261	ALA	0	0.032	0.020	45.237	0.062	0.062	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.021	0.008	44.433	0.008	0.008	0.000	0.000	0.000	0.000
257	A	263	CYS	0	-0.041	-0.027	46.871	0.058	0.058	0.000	0.000	0.000	0.000
258	A	264	GLN	0	-0.024	-0.008	49.198	0.024	0.024	0.000	0.000	0.000	0.000
259	A	265	ALA	0	0.021	0.016	46.157	0.053	0.053	0.000	0.000	0.000	0.000
260	A	266	LEU	0	-0.050	-0.029	47.055	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	267	GLU	-1	-0.842	-0.897	50.195	-5.605	-5.605	0.000	0.000	0.000	0.000
262	A	268	LEU	0	-0.020	0.001	51.925	0.089	0.089	0.000	0.000	0.000	0.000
263	A	269	THR	0	-0.001	-0.012	53.661	-0.010	-0.010	0.000	0.000	0.000	0.000
264	A	270	GLU	-1	-0.878	-0.945	55.345	-5.300	-5.300	0.000	0.000	0.000	0.000
265	A	271	LEU	0	-0.011	-0.014	53.439	0.033	0.033	0.000	0.000	0.000	0.000
266	A	272	VAL	0	-0.034	-0.014	52.477	-0.031	-0.031	0.000	0.000	0.000	0.000
267	A	273	ASN	0	-0.024	-0.019	54.702	-0.013	-0.013	0.000	0.000	0.000	0.000
268	A	274	ASP	-1	-0.780	-0.840	57.548	-5.030	-5.030	0.000	0.000	0.000	0.000
269	A	275	PRO	0	0.008	-0.015	57.862	-0.084	-0.084	0.000	0.000	0.000	0.000
270	A	276	ARG	1	0.810	0.879	57.463	5.106	5.106	0.000	0.000	0.000	0.000
271	A	277	PHE	0	-0.025	-0.032	53.367	-0.095	-0.095	0.000	0.000	0.000	0.000
272	A	278	SER	0	0.023	0.031	53.102	-0.136	-0.136	0.000	0.000	0.000	0.000
273	A	279	SER	0	0.041	0.018	51.991	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	280	ASN	0	0.051	-0.001	45.875	-0.024	-0.024	0.000	0.000	0.000	0.000
275	A	281	ILE	0	0.012	0.010	49.241	-0.031	-0.031	0.000	0.000	0.000	0.000
276	A	282	LEU	0	-0.018	0.007	51.226	0.011	0.011	0.000	0.000	0.000	0.000
277	A	283	ARG	1	0.780	0.873	47.415	6.124	6.124	0.000	0.000	0.000	0.000
278	A	284	VAL	0	-0.026	-0.008	47.059	-0.036	-0.036	0.000	0.000	0.000	0.000
279	A	285	GLN	0	-0.067	-0.028	49.801	0.005	0.005	0.000	0.000	0.000	0.000
280	A	286	ASN	0	-0.049	-0.029	53.389	0.082	0.082	0.000	0.000	0.000	0.000
281	A	287	GLN	0	0.052	0.022	49.006	-0.052	-0.052	0.000	0.000	0.000	0.000
282	A	288	ALA	0	0.026	0.022	50.900	-0.041	-0.041	0.000	0.000	0.000	0.000
283	A	289	ILE	0	-0.014	-0.013	52.590	0.009	0.009	0.000	0.000	0.000	0.000
284	A	290	LEU	0	0.013	0.006	49.576	0.019	0.019	0.000	0.000	0.000	0.000
285	A	291	LYS	1	0.829	0.908	45.238	6.549	6.549	0.000	0.000	0.000	0.000
286	A	292	GLN	0	0.016	0.009	50.460	0.054	0.054	0.000	0.000	0.000	0.000
287	A	293	TYR	0	-0.046	-0.023	53.535	0.069	0.069	0.000	0.000	0.000	0.000
288	A	294	ILE	0	0.054	0.038	47.187	0.011	0.011	0.000	0.000	0.000	0.000
289	A	295	GLU	-1	-0.765	-0.884	47.235	-6.353	-6.353	0.000	0.000	0.000	0.000
290	A	296	ARG	1	0.829	0.924	50.266	5.390	5.390	0.000	0.000	0.000	0.000
291	A	297	THR	0	0.058	0.033	50.787	0.106	0.106	0.000	0.000	0.000	0.000
292	A	298	LEU	0	0.039	0.029	45.515	0.000	0.000	0.000	0.000	0.000	0.000
293	A	299	LYS	1	0.910	0.965	48.590	5.463	5.463	0.000	0.000	0.000	0.000
294	A	300	THR	0	-0.053	-0.044	50.550	0.037	0.037	0.000	0.000	0.000	0.000
295	A	301	GLN	0	-0.019	-0.013	48.061	0.013	0.013	0.000	0.000	0.000	0.000
296	A	302	ALA	0	0.059	0.030	44.273	-0.034	-0.034	0.000	0.000	0.000	0.000
297	A	303	ALA	0	0.007	-0.005	40.584	-0.008	-0.008	0.000	0.000	0.000	0.000
298	A	304	GLU	-1	-0.884	-0.959	37.948	-7.870	-7.870	0.000	0.000	0.000	0.000
299	A	305	VAL	0	-0.029	-0.004	40.920	-0.040	-0.040	0.000	0.000	0.000	0.000
300	A	306	TRP	0	-0.019	-0.019	43.293	0.046	0.046	0.000	0.000	0.000	0.000
301	A	307	LEU	0	-0.018	-0.009	36.595	-0.039	-0.039	0.000	0.000	0.000	0.000
302	A	308	ALA	0	0.010	0.007	39.877	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	309	ARG	1	0.782	0.863	41.131	6.089	6.089	0.000	0.000	0.000	0.000
304	A	310	ILE	0	-0.021	-0.021	41.279	0.093	0.093	0.000	0.000	0.000	0.000
305	A	311	HIS	0	0.003	0.007	35.008	-0.103	-0.103	0.000	0.000	0.000	0.000
306	A	312	GLU	-1	-0.926	-0.952	39.497	-7.051	-7.051	0.000	0.000	0.000	0.000
307	A	313	VAL	0	-0.089	-0.031	41.873	0.051	0.051	0.000	0.000	0.000	0.000
308	A	314	GLY	0	-0.040	-0.017	39.605	0.059	0.059	0.000	0.000	0.000	0.000
309	A	315	VAL	0	-0.076	-0.046	40.208	-0.023	-0.023	0.000	0.000	0.000	0.000
310	A	316	PRO	0	-0.010	-0.011	36.100	-0.084	-0.084	0.000	0.000	0.000	0.000
311	A	317	VAL	0	0.010	0.012	36.768	0.157	0.157	0.000	0.000	0.000	0.000
312	A	318	ALA	0	0.003	0.008	33.838	-0.225	-0.225	0.000	0.000	0.000	0.000
313	A	319	PRO	0	0.044	0.019	33.908	0.217	0.217	0.000	0.000	0.000	0.000
314	A	320	LEU	0	-0.027	0.000	34.662	-0.205	-0.205	0.000	0.000	0.000	0.000
315	A	321	LEU	0	-0.051	-0.024	30.711	0.052	0.052	0.000	0.000	0.000	0.000
316	A	322	SER	0	-0.005	-0.033	32.393	-0.174	-0.174	0.000	0.000	0.000	0.000
317	A	323	VAL	0	0.059	0.007	26.333	-0.173	-0.173	0.000	0.000	0.000	0.000
318	A	324	ALA	0	0.039	0.022	27.358	-0.342	-0.342	0.000	0.000	0.000	0.000
319	A	325	GLU	-1	-0.804	-0.864	28.722	-8.764	-8.764	0.000	0.000	0.000	0.000
320	A	326	ALA	0	0.036	0.016	26.616	-0.216	-0.216	0.000	0.000	0.000	0.000
321	A	327	ILE	0	0.012	0.002	23.144	-0.279	-0.279	0.000	0.000	0.000	0.000
322	A	328	LYS	1	0.916	0.946	23.374	9.634	9.634	0.000	0.000	0.000	0.000
323	A	329	LEU	0	-0.011	0.016	25.504	0.126	0.126	0.000	0.000	0.000	0.000
324	A	330	PRO	0	0.042	0.003	24.019	-0.464	-0.464	0.000	0.000	0.000	0.000
325	A	331	GLN	0	-0.003	0.001	21.755	-0.856	-0.856	0.000	0.000	0.000	0.000
326	A	332	THR	0	0.009	0.001	20.141	-0.485	-0.485	0.000	0.000	0.000	0.000
327	A	333	GLN	0	0.004	-0.002	18.815	-1.082	-1.082	0.000	0.000	0.000	0.000
328	A	334	ALA	0	-0.017	-0.004	17.811	-0.738	-0.738	0.000	0.000	0.000	0.000
329	A	335	ARG	1	0.892	0.956	16.545	14.209	14.209	0.000	0.000	0.000	0.000
330	A	336	ASN	0	0.000	-0.019	11.330	0.415	0.415	0.000	0.000	0.000	0.000
331	A	337	MET	0	-0.026	-0.014	14.160	-0.979	-0.979	0.000	0.000	0.000	0.000
332	A	338	LEU	0	-0.037	-0.008	16.777	0.442	0.442	0.000	0.000	0.000	0.000
333	A	339	ILE	0	0.018	0.026	11.860	0.027	0.027	0.000	0.000	0.000	0.000
334	A	340	GLU	-1	-0.844	-0.922	14.512	-16.562	-16.562	0.000	0.000	0.000	0.000
335	A	341	ALA	0	0.006	-0.011	13.345	-1.634	-1.634	0.000	0.000	0.000	0.000
336	A	342	GLY	0	-0.006	0.000	14.426	0.439	0.439	0.000	0.000	0.000	0.000
337	A	343	GLY	0	-0.015	-0.008	16.406	0.911	0.911	0.000	0.000	0.000	0.000
338	A	344	ILE	0	-0.041	-0.024	18.742	0.686	0.686	0.000	0.000	0.000	0.000
339	A	345	MET	0	0.001	0.002	18.023	-0.822	-0.822	0.000	0.000	0.000	0.000
340	A	346	MET	0	-0.057	-0.016	15.913	0.304	0.304	0.000	0.000	0.000	0.000
341	A	347	PRO	0	-0.015	-0.015	17.106	-0.333	-0.333	0.000	0.000	0.000	0.000
342	A	348	GLY	0	-0.002	0.018	13.543	-0.799	-0.799	0.000	0.000	0.000	0.000
343	A	349	ASN	0	0.035	0.003	9.399	1.833	1.833	0.000	0.000	0.000	0.000
344	A	350	PRO	0	0.020	-0.002	12.529	0.037	0.037	0.000	0.000	0.000	0.000
345	A	351	ILE	0	-0.034	-0.004	12.254	0.655	0.655	0.000	0.000	0.000	0.000
346	A	352	LYS	1	0.750	0.863	10.733	18.013	18.013	0.000	0.000	0.000	0.000
347	A	353	ILE	0	0.032	0.010	8.660	1.192	1.192	0.000	0.000	0.000	0.000
348	A	354	SER	0	-0.009	-0.011	8.430	-0.954	-0.954	0.000	0.000	0.000	0.000
349	A	355	GLY	0	0.002	-0.002	7.394	0.289	0.289	0.000	0.000	0.000	0.000
350	A	356	CYS	0	-0.058	-0.001	3.941	-2.339	-2.086	0.001	-0.038	-0.216	0.000
351	A	357	ALA	0	-0.032	-0.017	2.726	1.459	2.609	0.511	-0.530	-1.132	-0.001
352	A	358	ASP	-1	-0.804	-0.889	4.153	-21.755	-21.735	0.001	-0.015	-0.005	0.000
353	A	359	PRO	0	-0.009	0.006	5.741	2.008	2.008	0.000	0.000	0.000	0.000
354	A	360	HIS	0	-0.023	-0.012	8.693	1.297	1.297	0.000	0.000	0.000	0.000
355	A	361	VAL	0	0.009	0.011	10.838	1.089	1.089	0.000	0.000	0.000	0.000
356	A	362	MET	0	-0.036	-0.018	6.798	-1.912	-1.912	0.000	0.000	0.000	0.000
357	A	363	PRO	0	0.013	0.006	7.618	1.776	1.776	0.000	0.000	0.000	0.000
358	A	364	GLY	0	0.075	0.027	10.460	0.531	0.531	0.000	0.000	0.000	0.000
359	A	365	ALA	0	-0.034	-0.006	13.933	-0.916	-0.916	0.000	0.000	0.000	0.000
360	A	366	ALA	0	0.014	0.032	16.138	0.367	0.367	0.000	0.000	0.000	0.000
361	A	367	THR	0	0.014	-0.018	17.662	0.981	0.981	0.000	0.000	0.000	0.000
362	A	368	LEU	0	-0.012	-0.005	20.760	-0.529	-0.529	0.000	0.000	0.000	0.000
363	A	369	ASP	-1	-0.740	-0.843	22.005	-13.059	-13.059	0.000	0.000	0.000	0.000
364	A	370	GLN	0	0.020	0.054	16.223	0.549	0.549	0.000	0.000	0.000	0.000
365	A	371	HIS	0	0.024	0.002	13.515	0.421	0.421	0.000	0.000	0.000	0.000
366	A	372	GLY	0	0.061	0.022	18.158	-0.254	-0.254	0.000	0.000	0.000	0.000
367	A	373	GLU	-1	-0.991	-0.983	21.585	-12.522	-12.522	0.000	0.000	0.000	0.000
368	A	374	GLN	0	0.016	0.004	16.607	0.824	0.824	0.000	0.000	0.000	0.000
369	A	375	ILE	0	0.025	0.013	15.383	-0.175	-0.175	0.000	0.000	0.000	0.000
370	A	376	ARG	1	0.799	0.861	18.748	13.229	13.229	0.000	0.000	0.000	0.000
371	A	377	GLN	0	-0.052	-0.003	21.338	0.790	0.790	0.000	0.000	0.000	0.000
372	A	378	GLU	-1	-0.823	-0.880	14.582	-21.264	-21.264	0.000	0.000	0.000	0.000
373	A	379	PHE	0	-0.005	0.003	15.902	0.147	0.147	0.000	0.000	0.000	0.000
374	A	380	SER	0	-0.035	-0.035	21.255	0.936	0.936	0.000	0.000	0.000	0.000
375	A	381	SER	0	-0.059	-0.017	23.785	0.185	0.185	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:LYS)