FMO DATABASE

FMODB ID: G5Z61

Calculation Name: 3B8M-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B8M

Chain ID: C

ChEMBL ID:

UniProt ID: Q8XBV8

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	OptHSide
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	260
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2871267.599822
FMO2-HF: Nuclear repulsion	2768555.2289
FMO2-HF: Total energy	-102712.370923
FMO2-MP2: Total energy	-103017.572738

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(C:64:LYS)

Summations of interaction energy for fragment #1(C:64: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.
-76.569	-68.721	2.175	-4.617	-5.406	-0.029

Interaction energy analysis for fragmet #1(C:64:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.939 / q_NPA : 0.975

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	C	66	THR	0	0.022	0.009	3.836	-2.254	0.017	-0.023	-1.234	-1.014	0.003
4	C	67	SER	0	-0.024	0.004	6.258	1.957	1.957	0.000	0.000	0.000	0.000
5	C	68	ALA	0	0.032	0.000	9.595	0.217	0.217	0.000	0.000	0.000	0.000
6	C	69	ALA	0	0.012	0.004	12.521	0.389	0.389	0.000	0.000	0.000	0.000
7	C	70	VAL	0	0.004	0.015	16.221	-0.010	-0.010	0.000	0.000	0.000	0.000
8	C	71	VAL	0	-0.005	0.016	19.128	0.423	0.423	0.000	0.000	0.000	0.000
9	C	72	THR	0	0.012	-0.004	22.018	-0.073	-0.073	0.000	0.000	0.000	0.000
10	C	73	PRO	0	0.004	-0.004	25.531	0.007	0.007	0.000	0.000	0.000	0.000
11	C	74	PRO	0	0.010	0.033	28.570	0.035	0.035	0.000	0.000	0.000	0.000
12	C	75	GLU	-1	-0.794	-0.880	30.399	-8.837	-8.837	0.000	0.000	0.000	0.000
13	C	76	PRO	0	-0.009	-0.018	33.357	-0.001	-0.001	0.000	0.000	0.000	0.000
14	C	77	VAL	0	0.035	0.018	34.257	0.061	0.061	0.000	0.000	0.000	0.000
15	C	78	GLN	0	0.007	-0.005	28.747	0.095	0.095	0.000	0.000	0.000	0.000
16	C	79	TRP	0	0.015	-0.012	31.749	-0.138	-0.138	0.000	0.000	0.000	0.000
17	C	80	GLN	0	0.000	0.021	36.633	0.107	0.107	0.000	0.000	0.000	0.000
18	C	81	GLU	-1	-0.926	-0.986	37.569	-7.629	-7.629	0.000	0.000	0.000	0.000
19	C	82	LEU	0	0.034	0.013	35.557	0.162	0.162	0.000	0.000	0.000	0.000
20	C	83	GLU	-1	-0.827	-0.910	39.347	-6.694	-6.694	0.000	0.000	0.000	0.000
21	C	84	LYS	1	0.914	0.964	41.914	7.204	7.204	0.000	0.000	0.000	0.000
22	C	85	THR	0	-0.044	-0.029	41.926	0.223	0.223	0.000	0.000	0.000	0.000
23	C	86	PHE	0	0.043	0.014	38.826	0.104	0.104	0.000	0.000	0.000	0.000
24	C	87	THR	0	-0.013	-0.006	44.886	0.159	0.159	0.000	0.000	0.000	0.000
25	C	88	LYS	1	0.890	0.953	45.058	6.644	6.644	0.000	0.000	0.000	0.000
26	C	89	LEU	0	0.008	0.003	45.111	0.103	0.103	0.000	0.000	0.000	0.000
27	C	90	ARG	1	0.896	0.963	45.345	6.397	6.397	0.000	0.000	0.000	0.000
28	C	91	VAL	0	-0.028	-0.004	50.513	0.113	0.113	0.000	0.000	0.000	0.000
29	C	92	LEU	0	-0.097	-0.036	51.532	0.114	0.114	0.000	0.000	0.000	0.000
30	C	93	ASP	-1	-0.835	-0.917	53.825	-5.415	-5.415	0.000	0.000	0.000	0.000
31	C	94	LEU	0	0.003	-0.001	47.481	-0.010	-0.010	0.000	0.000	0.000	0.000
32	C	95	ASP	-1	-0.909	-0.954	47.651	-6.286	-6.286	0.000	0.000	0.000	0.000
33	C	96	ILE	0	-0.034	-0.021	42.747	-0.089	-0.089	0.000	0.000	0.000	0.000
34	C	97	LYS	1	0.913	0.957	39.548	7.206	7.206	0.000	0.000	0.000	0.000
35	C	98	ILE	0	0.007	0.003	34.850	-0.054	-0.054	0.000	0.000	0.000	0.000
36	C	99	ASP	-1	-0.805	-0.897	35.843	-7.755	-7.755	0.000	0.000	0.000	0.000
37	C	100	ARG	1	0.921	0.948	33.200	7.878	7.878	0.000	0.000	0.000	0.000
38	C	101	THR	0	0.011	0.003	31.224	-0.337	-0.337	0.000	0.000	0.000	0.000
39	C	102	GLU	-1	-0.954	-0.982	30.813	-7.981	-7.981	0.000	0.000	0.000	0.000
40	C	103	ALA	0	0.019	0.005	31.009	-0.194	-0.194	0.000	0.000	0.000	0.000
41	C	104	PHE	0	0.018	0.013	23.639	-0.263	-0.263	0.000	0.000	0.000	0.000
42	C	105	ASN	0	0.006	-0.009	26.444	-0.539	-0.539	0.000	0.000	0.000	0.000
43	C	106	LEU	0	-0.040	0.000	27.040	-0.221	-0.221	0.000	0.000	0.000	0.000
44	C	107	PHE	0	0.061	0.013	20.426	-0.203	-0.203	0.000	0.000	0.000	0.000
45	C	108	ILE	0	-0.007	0.004	21.274	-0.424	-0.424	0.000	0.000	0.000	0.000
46	C	109	LYS	1	0.921	0.958	22.289	9.067	9.067	0.000	0.000	0.000	0.000
47	C	110	LYS	1	0.795	0.878	23.608	9.561	9.561	0.000	0.000	0.000	0.000
48	C	111	PHE	0	0.074	0.032	14.935	-0.330	-0.330	0.000	0.000	0.000	0.000
49	C	112	GLN	0	-0.024	0.000	18.788	-0.836	-0.836	0.000	0.000	0.000	0.000
50	C	113	SER	0	-0.039	-0.006	20.061	-0.042	-0.042	0.000	0.000	0.000	0.000
51	C	114	VAL	0	0.075	0.021	17.805	-0.292	-0.292	0.000	0.000	0.000	0.000
52	C	115	SER	0	0.008	-0.004	19.609	-0.259	-0.259	0.000	0.000	0.000	0.000
53	C	116	LEU	0	-0.009	0.005	21.904	0.025	0.025	0.000	0.000	0.000	0.000
54	C	117	LEU	0	0.013	0.026	14.057	-0.266	-0.266	0.000	0.000	0.000	0.000
55	C	118	GLU	-1	-0.866	-0.936	17.947	-14.594	-14.594	0.000	0.000	0.000	0.000
56	C	119	GLU	-1	-0.925	-0.928	18.962	-11.433	-11.433	0.000	0.000	0.000	0.000
57	C	120	TYR	0	0.002	0.014	15.212	0.029	0.029	0.000	0.000	0.000	0.000
58	C	121	LEU	0	-0.009	-0.017	13.433	-0.350	-0.350	0.000	0.000	0.000	0.000
59	C	122	ARG	1	0.815	0.875	17.097	13.653	13.653	0.000	0.000	0.000	0.000
60	C	123	SER	0	-0.042	-0.032	19.982	0.404	0.404	0.000	0.000	0.000	0.000
61	C	124	SER	0	0.006	0.020	17.509	0.352	0.352	0.000	0.000	0.000	0.000
62	C	125	PRO	0	0.053	0.007	19.019	-0.554	-0.554	0.000	0.000	0.000	0.000
63	C	126	TYR	0	-0.024	-0.029	12.234	-1.186	-1.186	0.000	0.000	0.000	0.000
64	C	127	VAL	0	-0.028	-0.027	13.439	-1.331	-1.331	0.000	0.000	0.000	0.000
65	C	128	MET	0	-0.057	-0.020	15.361	-0.555	-0.555	0.000	0.000	0.000	0.000
66	C	129	ASP	-1	-0.873	-0.931	17.424	-15.743	-15.743	0.000	0.000	0.000	0.000
67	C	130	GLN	0	-0.072	-0.022	10.724	-3.324	-3.324	0.000	0.000	0.000	0.000
68	C	131	LEU	0	0.000	0.007	13.269	-1.030	-1.030	0.000	0.000	0.000	0.000
69	C	132	LYS	1	0.813	0.870	8.047	32.928	32.928	0.000	0.000	0.000	0.000
70	C	133	GLU	-1	-0.817	-0.863	8.292	-36.877	-36.877	0.000	0.000	0.000	0.000
71	C	134	ALA	0	-0.004	-0.001	8.901	-2.145	-2.145	0.000	0.000	0.000	0.000
72	C	135	LYS	1	0.809	0.888	11.051	20.085	20.085	0.000	0.000	0.000	0.000
73	C	136	ILE	0	-0.017	-0.011	13.047	0.733	0.733	0.000	0.000	0.000	0.000
74	C	137	ASP	-1	-0.826	-0.903	16.511	-17.119	-17.119	0.000	0.000	0.000	0.000
75	C	138	GLU	-1	-0.867	-0.931	18.764	-13.667	-13.667	0.000	0.000	0.000	0.000
76	C	139	LEU	0	-0.055	-0.030	22.138	0.180	0.180	0.000	0.000	0.000	0.000
77	C	140	ASP	-1	-0.837	-0.910	17.359	-17.074	-17.074	0.000	0.000	0.000	0.000
78	C	141	LEU	0	0.033	0.031	17.332	-1.020	-1.020	0.000	0.000	0.000	0.000
79	C	142	HIS	0	0.039	0.027	17.795	-0.564	-0.564	0.000	0.000	0.000	0.000
80	C	143	ARG	1	0.855	0.907	16.763	16.783	16.783	0.000	0.000	0.000	0.000
81	C	144	ALA	0	0.025	0.023	13.846	-0.925	-0.925	0.000	0.000	0.000	0.000
82	C	145	ILE	0	0.001	0.003	13.223	-1.105	-1.105	0.000	0.000	0.000	0.000
83	C	146	VAL	0	0.040	0.021	14.467	-0.335	-0.335	0.000	0.000	0.000	0.000
84	C	147	ALA	0	0.040	0.036	11.137	-0.168	-0.168	0.000	0.000	0.000	0.000
85	C	148	LEU	0	-0.005	-0.002	9.121	-1.526	-1.526	0.000	0.000	0.000	0.000
86	C	149	SER	0	-0.027	-0.032	10.618	-0.044	-0.044	0.000	0.000	0.000	0.000
87	C	150	GLU	-1	-0.875	-0.926	10.718	-21.027	-21.027	0.000	0.000	0.000	0.000
88	C	151	LYS	1	0.718	0.839	6.018	26.029	26.029	0.000	0.000	0.000	0.000
89	C	152	MET	0	-0.018	0.027	8.786	-0.764	-0.764	0.000	0.000	0.000	0.000
90	C	153	LYS	1	0.872	0.936	9.330	20.306	20.306	0.000	0.000	0.000	0.000
91	C	154	ALA	0	0.029	0.008	13.121	-0.009	-0.009	0.000	0.000	0.000	0.000
92	C	155	VAL	0	-0.011	-0.005	14.975	0.161	0.161	0.000	0.000	0.000	0.000
93	C	156	ASP	-1	-0.810	-0.903	17.706	-10.621	-10.621	0.000	0.000	0.000	0.000
94	C	157	ASP	-1	-0.743	-0.821	19.125	-12.875	-12.875	0.000	0.000	0.000	0.000
95	C	158	ASN	0	-0.072	-0.048	21.161	0.257	0.257	0.000	0.000	0.000	0.000
96	C	159	ALA	0	-0.017	0.005	22.882	0.497	0.497	0.000	0.000	0.000	0.000
97	C	160	SER	0	-0.014	0.004	20.184	0.050	0.050	0.000	0.000	0.000	0.000
98	C	161	LYS	1	0.897	0.938	22.148	10.547	10.547	0.000	0.000	0.000	0.000
99	C	162	LYS	1	0.831	0.894	24.978	8.506	8.506	0.000	0.000	0.000	0.000
100	C	163	LYS	1	0.853	0.926	27.473	9.719	9.719	0.000	0.000	0.000	0.000
101	C	164	ASP	-1	-0.860	-0.928	30.066	-7.763	-7.763	0.000	0.000	0.000	0.000
102	C	165	GLU	-1	-0.822	-0.894	31.442	-8.139	-8.139	0.000	0.000	0.000	0.000
103	C	166	PRO	0	-0.081	-0.036	30.515	-0.329	-0.329	0.000	0.000	0.000	0.000
104	C	167	SER	0	-0.018	-0.011	27.261	0.129	0.129	0.000	0.000	0.000	0.000
105	C	168	LEU	0	-0.006	-0.001	29.749	0.129	0.129	0.000	0.000	0.000	0.000
106	C	169	TYR	0	-0.004	0.001	25.215	0.277	0.277	0.000	0.000	0.000	0.000
107	C	170	THR	0	-0.001	-0.002	25.784	-0.148	-0.148	0.000	0.000	0.000	0.000
108	C	171	SER	0	-0.051	-0.072	22.346	0.199	0.199	0.000	0.000	0.000	0.000
109	C	172	TRP	0	0.021	0.014	19.378	0.000	0.000	0.000	0.000	0.000	0.000
110	C	173	THR	0	0.005	-0.014	14.129	-0.212	-0.212	0.000	0.000	0.000	0.000
111	C	174	LEU	0	-0.052	-0.021	15.039	-0.038	-0.038	0.000	0.000	0.000	0.000
112	C	175	SER	0	0.011	-0.007	9.763	-0.150	-0.150	0.000	0.000	0.000	0.000
113	C	176	PHE	0	0.000	-0.005	8.660	0.229	0.229	0.000	0.000	0.000	0.000
114	C	177	THR	0	-0.027	-0.025	2.793	-0.807	-0.261	0.432	-0.282	-0.696	0.000
115	C	178	ALA	0	0.006	0.008	3.836	0.901	1.277	0.001	-0.114	-0.263	0.000
116	C	179	PRO	0	0.008	-0.012	2.415	-13.201	-9.315	1.714	-2.956	-2.644	-0.028
117	C	180	THR	0	-0.015	0.010	3.299	-5.225	-4.456	0.051	-0.031	-0.789	-0.004
118	C	181	SER	0	0.047	0.009	5.513	0.641	0.641	0.000	0.000	0.000	0.000
119	C	182	GLU	-1	-0.797	-0.903	7.129	-20.772	-20.772	0.000	0.000	0.000	0.000
120	C	183	GLH	0	0.006	-0.023	7.586	-0.625	-0.625	0.000	0.000	0.000	0.000
121	C	184	ALA	0	-0.033	-0.021	6.216	1.691	1.691	0.000	0.000	0.000	0.000
122	C	185	GLN	0	-0.032	-0.044	8.270	1.313	1.313	0.000	0.000	0.000	0.000
123	C	186	THR	0	0.002	0.000	11.627	1.747	1.747	0.000	0.000	0.000	0.000
124	C	187	VAL	0	0.004	0.010	10.888	1.283	1.283	0.000	0.000	0.000	0.000
125	C	188	LEU	0	-0.034	-0.013	11.509	1.186	1.186	0.000	0.000	0.000	0.000
126	C	189	SER	0	0.003	-0.013	13.266	1.121	1.121	0.000	0.000	0.000	0.000
127	C	190	GLY	0	0.019	0.029	15.961	0.831	0.831	0.000	0.000	0.000	0.000
128	C	191	TYR	0	-0.006	-0.031	15.719	0.820	0.820	0.000	0.000	0.000	0.000
129	C	192	ILE	0	0.001	0.004	16.527	0.806	0.806	0.000	0.000	0.000	0.000
130	C	193	ASP	-1	-0.908	-0.936	19.277	-12.182	-12.182	0.000	0.000	0.000	0.000
131	C	194	TYR	0	-0.047	-0.050	20.537	0.489	0.489	0.000	0.000	0.000	0.000
132	C	195	ILE	0	0.002	-0.002	20.356	0.643	0.643	0.000	0.000	0.000	0.000
133	C	196	SER	0	-0.054	-0.053	22.924	0.604	0.604	0.000	0.000	0.000	0.000
134	C	197	ALA	0	0.016	0.020	25.283	0.470	0.470	0.000	0.000	0.000	0.000
135	C	198	LEU	0	0.017	0.018	24.588	0.479	0.479	0.000	0.000	0.000	0.000
136	C	199	VAL	0	-0.050	-0.028	26.378	0.393	0.393	0.000	0.000	0.000	0.000
137	C	200	VAL	0	-0.009	0.012	29.011	0.376	0.376	0.000	0.000	0.000	0.000
138	C	201	LYS	1	0.849	0.917	30.761	8.816	8.816	0.000	0.000	0.000	0.000
139	C	202	GLU	-1	-0.768	-0.880	31.251	-8.900	-8.900	0.000	0.000	0.000	0.000
140	C	203	SER	0	-0.049	-0.032	32.381	0.318	0.318	0.000	0.000	0.000	0.000
141	C	204	ILE	0	-0.007	-0.014	34.849	0.285	0.285	0.000	0.000	0.000	0.000
142	C	205	GLU	-1	-0.815	-0.887	36.089	-7.889	-7.889	0.000	0.000	0.000	0.000
143	C	206	ASN	0	-0.058	-0.037	36.174	0.342	0.342	0.000	0.000	0.000	0.000
144	C	207	VAL	0	-0.052	-0.021	39.215	0.209	0.209	0.000	0.000	0.000	0.000
145	C	208	ARG	1	0.838	0.888	38.392	7.648	7.648	0.000	0.000	0.000	0.000
146	C	209	ASN	0	0.061	0.036	40.276	0.206	0.206	0.000	0.000	0.000	0.000
147	C	210	LYS	1	0.942	0.973	40.735	7.215	7.215	0.000	0.000	0.000	0.000
148	C	211	LEU	0	0.006	0.009	45.455	0.137	0.137	0.000	0.000	0.000	0.000
149	C	212	GLU	-1	-0.938	-0.947	46.195	-6.273	-6.273	0.000	0.000	0.000	0.000
150	C	213	ILE	0	0.022	0.002	47.136	0.151	0.151	0.000	0.000	0.000	0.000
151	C	214	LYS	1	0.749	0.862	49.519	5.671	5.671	0.000	0.000	0.000	0.000
152	C	215	THR	0	-0.012	-0.021	51.095	0.166	0.166	0.000	0.000	0.000	0.000
153	C	216	GLN	0	-0.082	-0.045	52.069	0.018	0.018	0.000	0.000	0.000	0.000
154	C	217	PHE	0	0.012	0.003	53.630	0.145	0.145	0.000	0.000	0.000	0.000
155	C	218	GLU	-1	-0.790	-0.882	55.520	-5.124	-5.124	0.000	0.000	0.000	0.000
156	C	219	LYS	1	0.966	0.986	57.113	5.404	5.404	0.000	0.000	0.000	0.000
157	C	220	GLU	-1	-0.878	-0.937	56.631	-5.279	-5.279	0.000	0.000	0.000	0.000
158	C	221	LYS	1	0.816	0.925	59.630	4.990	4.990	0.000	0.000	0.000	0.000
159	C	222	LEU	0	0.013	0.017	61.400	0.109	0.109	0.000	0.000	0.000	0.000
160	C	223	ALA	0	-0.006	-0.003	63.001	0.096	0.096	0.000	0.000	0.000	0.000
161	C	224	GLN	0	0.078	0.042	63.026	0.094	0.094	0.000	0.000	0.000	0.000
162	C	225	ASP	-1	-0.803	-0.911	64.602	-4.635	-4.635	0.000	0.000	0.000	0.000
163	C	226	ARG	1	0.865	0.911	67.157	4.517	4.517	0.000	0.000	0.000	0.000
164	C	227	ILE	0	0.008	0.015	68.071	0.076	0.076	0.000	0.000	0.000	0.000
165	C	228	LYS	1	0.803	0.892	65.657	4.677	4.677	0.000	0.000	0.000	0.000
166	C	229	MET	0	0.012	-0.006	71.130	0.044	0.044	0.000	0.000	0.000	0.000
167	C	230	LYS	1	0.874	0.941	73.457	4.020	4.020	0.000	0.000	0.000	0.000
168	C	231	ASN	0	0.010	-0.004	73.633	0.073	0.073	0.000	0.000	0.000	0.000
169	C	232	GLN	0	0.005	-0.003	75.734	0.077	0.077	0.000	0.000	0.000	0.000
170	C	233	LEU	0	0.013	0.035	77.548	0.050	0.050	0.000	0.000	0.000	0.000
171	C	234	ASP	-1	-0.800	-0.892	79.372	-3.846	-3.846	0.000	0.000	0.000	0.000
172	C	235	ALA	0	-0.030	-0.021	80.476	0.057	0.057	0.000	0.000	0.000	0.000
173	C	236	ASN	0	-0.033	-0.040	80.165	0.081	0.081	0.000	0.000	0.000	0.000
174	C	237	ILE	0	0.019	0.022	82.973	0.059	0.059	0.000	0.000	0.000	0.000
175	C	238	GLN	0	-0.037	-0.017	85.247	0.084	0.084	0.000	0.000	0.000	0.000
176	C	239	ARG	1	0.811	0.893	84.399	3.669	3.669	0.000	0.000	0.000	0.000
177	C	240	LEU	0	0.000	0.011	87.566	0.043	0.043	0.000	0.000	0.000	0.000
178	C	241	ASN	0	0.003	-0.016	89.286	0.018	0.018	0.000	0.000	0.000	0.000
179	C	242	TYR	0	0.021	0.013	89.448	0.044	0.044	0.000	0.000	0.000	0.000
180	C	243	SER	0	0.004	-0.013	91.568	0.028	0.028	0.000	0.000	0.000	0.000
181	C	244	LEU	0	-0.012	-0.001	93.381	0.037	0.037	0.000	0.000	0.000	0.000
182	C	245	ASP	-1	-0.904	-0.943	95.592	-3.219	-3.219	0.000	0.000	0.000	0.000
183	C	246	ILE	0	-0.011	-0.007	94.615	0.046	0.046	0.000	0.000	0.000	0.000
184	C	247	ALA	0	0.012	0.012	96.965	0.035	0.035	0.000	0.000	0.000	0.000
185	C	248	ASN	0	-0.056	-0.040	98.894	0.063	0.063	0.000	0.000	0.000	0.000
186	C	249	ALA	0	-0.044	-0.005	101.280	0.037	0.037	0.000	0.000	0.000	0.000
187	C	250	ALA	0	-0.048	-0.020	101.192	0.033	0.033	0.000	0.000	0.000	0.000
188	C	251	GLY	0	-0.030	-0.010	103.148	0.023	0.023	0.000	0.000	0.000	0.000
189	C	252	ILE	0	-0.036	-0.016	99.313	0.017	0.017	0.000	0.000	0.000	0.000
190	C	253	LYS	1	0.981	0.988	100.339	2.966	2.966	0.000	0.000	0.000	0.000
191	C	254	LYS	1	0.959	0.985	100.007	2.996	2.996	0.000	0.000	0.000	0.000
192	C	255	PRO	0	0.023	0.015	96.413	0.002	0.002	0.000	0.000	0.000	0.000
193	C	256	VAL	0	-0.017	0.007	97.751	0.039	0.039	0.000	0.000	0.000	0.000
194	C	257	TYR	0	-0.020	-0.013	97.862	-0.028	-0.028	0.000	0.000	0.000	0.000
195	C	265	ASP	-1	-0.799	-0.876	92.442	-3.350	-3.350	0.000	0.000	0.000	0.000
196	C	266	ASP	-1	-0.859	-0.925	92.646	-3.371	-3.371	0.000	0.000	0.000	0.000
197	C	267	PRO	0	-0.045	-0.017	88.687	-0.030	-0.030	0.000	0.000	0.000	0.000
198	C	268	ASP	-1	-0.872	-0.910	87.872	-3.590	-3.590	0.000	0.000	0.000	0.000
199	C	269	PHE	0	-0.042	-0.026	88.717	-0.043	-0.043	0.000	0.000	0.000	0.000
200	C	270	SER	0	-0.048	-0.022	89.874	0.036	0.036	0.000	0.000	0.000	0.000
201	C	271	ILE	0	0.045	-0.001	91.661	0.003	0.003	0.000	0.000	0.000	0.000
202	C	272	SER	0	-0.054	-0.043	92.874	0.024	0.024	0.000	0.000	0.000	0.000
203	C	273	LEU	0	-0.031	-0.011	90.895	0.021	0.021	0.000	0.000	0.000	0.000
204	C	274	GLY	0	0.028	0.017	94.449	0.020	0.020	0.000	0.000	0.000	0.000
205	C	275	ALA	0	0.007	-0.022	96.255	-0.032	-0.032	0.000	0.000	0.000	0.000
206	C	276	ASP	-1	-0.904	-0.958	97.078	-3.136	-3.136	0.000	0.000	0.000	0.000
207	C	277	GLY	0	-0.029	-0.013	94.703	-0.026	-0.026	0.000	0.000	0.000	0.000
208	C	278	ILE	0	-0.014	-0.021	92.047	-0.045	-0.045	0.000	0.000	0.000	0.000
209	C	279	GLU	-1	-0.915	-0.943	92.190	-3.254	-3.254	0.000	0.000	0.000	0.000
210	C	280	ARG	1	0.884	0.922	89.413	3.435	3.435	0.000	0.000	0.000	0.000
211	C	281	LYS	1	0.809	0.889	85.013	3.597	3.597	0.000	0.000	0.000	0.000
212	C	282	LEU	0	0.012	-0.002	87.779	-0.052	-0.052	0.000	0.000	0.000	0.000
213	C	283	GLU	-1	-0.885	-0.917	88.111	-3.431	-3.431	0.000	0.000	0.000	0.000
214	C	284	ILE	0	-0.047	-0.027	84.673	-0.035	-0.035	0.000	0.000	0.000	0.000
215	C	285	GLU	-1	-0.793	-0.903	83.247	-3.740	-3.740	0.000	0.000	0.000	0.000
216	C	286	LYS	1	0.848	0.924	83.328	3.450	3.450	0.000	0.000	0.000	0.000
217	C	287	ALA	0	-0.011	0.007	84.418	-0.013	-0.013	0.000	0.000	0.000	0.000
218	C	288	VAL	0	-0.038	-0.011	78.487	-0.039	-0.039	0.000	0.000	0.000	0.000
219	C	289	THR	0	-0.023	-0.003	76.870	-0.013	-0.013	0.000	0.000	0.000	0.000
220	C	290	ASP	-1	-0.789	-0.887	72.608	-4.366	-4.366	0.000	0.000	0.000	0.000
221	C	291	VAL	0	0.003	-0.002	72.048	0.027	0.027	0.000	0.000	0.000	0.000
222	C	292	ALA	0	-0.038	-0.026	70.569	-0.005	-0.005	0.000	0.000	0.000	0.000
223	C	293	GLU	-1	-0.960	-0.963	72.453	-3.961	-3.961	0.000	0.000	0.000	0.000
224	C	294	LEU	0	0.046	0.014	75.370	0.006	0.006	0.000	0.000	0.000	0.000
225	C	295	ASN	0	-0.012	-0.002	70.917	-0.049	-0.049	0.000	0.000	0.000	0.000
226	C	296	GLY	0	0.048	0.026	71.024	-0.048	-0.048	0.000	0.000	0.000	0.000
227	C	297	GLU	-1	-0.853	-0.926	67.294	-4.413	-4.413	0.000	0.000	0.000	0.000
228	C	298	LEU	0	0.015	-0.010	66.424	-0.096	-0.096	0.000	0.000	0.000	0.000
229	C	299	ARG	1	0.824	0.915	66.889	4.196	4.196	0.000	0.000	0.000	0.000
230	C	300	ASN	0	-0.003	-0.007	64.348	-0.068	-0.068	0.000	0.000	0.000	0.000
231	C	301	ARG	1	0.852	0.911	60.263	4.842	4.842	0.000	0.000	0.000	0.000
232	C	302	GLN	0	-0.015	-0.007	61.617	-0.081	-0.081	0.000	0.000	0.000	0.000
233	C	303	TYR	0	-0.003	-0.002	60.239	-0.085	-0.085	0.000	0.000	0.000	0.000
234	C	304	LEU	0	0.001	0.003	56.092	-0.079	-0.079	0.000	0.000	0.000	0.000
235	C	305	VAL	0	0.036	0.012	57.249	-0.111	-0.111	0.000	0.000	0.000	0.000
236	C	306	GLU	-1	-0.824	-0.894	57.012	-5.035	-5.035	0.000	0.000	0.000	0.000
237	C	307	GLN	0	-0.039	-0.026	56.007	-0.045	-0.045	0.000	0.000	0.000	0.000
238	C	308	LEU	0	-0.017	-0.007	52.171	-0.110	-0.110	0.000	0.000	0.000	0.000
239	C	309	THR	0	-0.060	-0.037	52.269	-0.095	-0.095	0.000	0.000	0.000	0.000
240	C	310	LYS	1	0.781	0.886	52.742	5.115	5.115	0.000	0.000	0.000	0.000
241	C	311	ALA	0	-0.034	0.010	49.743	-0.089	-0.089	0.000	0.000	0.000	0.000
242	C	312	ASN	0	-0.008	-0.003	46.357	-0.148	-0.148	0.000	0.000	0.000	0.000
243	C	313	ILE	0	-0.009	-0.005	41.107	0.012	0.012	0.000	0.000	0.000	0.000
244	C	314	ASN	0	0.007	-0.001	41.450	-0.014	-0.014	0.000	0.000	0.000	0.000
245	C	315	ASP	-1	-0.813	-0.897	36.553	-7.806	-7.806	0.000	0.000	0.000	0.000
246	C	316	VAL	0	-0.052	-0.017	36.220	-0.052	-0.052	0.000	0.000	0.000	0.000
247	C	317	ASN	0	0.028	0.013	30.176	-0.240	-0.240	0.000	0.000	0.000	0.000
248	C	318	PHE	0	-0.020	-0.014	31.564	0.159	0.159	0.000	0.000	0.000	0.000
249	C	319	THR	0	0.049	0.023	25.891	-0.126	-0.126	0.000	0.000	0.000	0.000
250	C	320	PRO	0	-0.048	-0.014	26.079	0.240	0.240	0.000	0.000	0.000	0.000
251	C	321	PHE	0	0.030	-0.010	22.386	-0.031	-0.031	0.000	0.000	0.000	0.000
252	C	322	LYS	1	0.847	0.926	26.034	9.731	9.731	0.000	0.000	0.000	0.000
253	C	323	TYR	0	0.029	0.000	19.275	-0.286	-0.286	0.000	0.000	0.000	0.000
254	C	324	GLN	0	-0.033	-0.015	22.230	0.422	0.422	0.000	0.000	0.000	0.000
255	C	325	LEU	0	-0.025	-0.012	15.849	0.008	0.008	0.000	0.000	0.000	0.000
256	C	326	SER	0	0.031	0.020	18.901	0.020	0.020	0.000	0.000	0.000	0.000
257	C	327	PRO	0	0.027	0.007	14.531	-0.292	-0.292	0.000	0.000	0.000	0.000
258	C	328	SER	0	0.006	0.028	12.857	-0.218	-0.218	0.000	0.000	0.000	0.000
259	C	329	LEU	0	0.030	0.029	11.234	-1.240	-1.240	0.000	0.000	0.000	0.000
260	C	330	PRO	0	-0.044	-0.013	7.831	-0.521	-0.521	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:64:LYS)