FMO DATABASE

FMODB ID: 89K4Y

Calculation Name: 4ZP4-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ZP4

Chain ID: C

ChEMBL ID:

UniProt ID: P53762

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2836547.792054
FMO2-HF: Nuclear repulsion	2729344.4137
FMO2-HF: Total energy	-107203.378354
FMO2-MP2: Total energy	-107509.04743

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:98:GLU)

Summations of interaction energy for fragment #1(C:98:GLU)

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.
-260.763	-266.667	27.276	-11.243	-10.13	0.119

Interaction energy analysis for fragmet #1(C:98:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.692 / q_NPA : -0.839

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	100	ARG	1	0.917	0.931	1.762	-129.449	-135.761	27.276	-11.145	-9.819	0.119
4	C	101	ARG	1	1.011	1.018	3.707	-40.125	-39.717	0.000	-0.098	-0.311	0.000
5	C	102	ARG	1	0.951	0.963	5.750	-44.478	-44.478	0.000	0.000	0.000	0.000
6	C	103	ASN	0	0.019	0.027	6.983	0.488	0.488	0.000	0.000	0.000	0.000
7	C	104	LYS	1	1.023	1.020	8.450	-24.400	-24.400	0.000	0.000	0.000	0.000
8	C	105	MET	0	-0.021	0.000	9.878	-2.814	-2.814	0.000	0.000	0.000	0.000
9	C	106	THR	0	-0.020	-0.033	11.654	-2.229	-2.229	0.000	0.000	0.000	0.000
10	C	107	ALA	0	0.014	0.016	12.960	-1.492	-1.492	0.000	0.000	0.000	0.000
11	C	108	TYR	0	0.063	0.026	12.435	-0.877	-0.877	0.000	0.000	0.000	0.000
12	C	109	ILE	0	-0.037	-0.023	16.003	-1.054	-1.054	0.000	0.000	0.000	0.000
13	C	110	THR	0	-0.033	-0.025	17.298	-0.952	-0.952	0.000	0.000	0.000	0.000
14	C	111	GLU	-1	-0.868	-0.921	18.303	15.870	15.870	0.000	0.000	0.000	0.000
15	C	112	LEU	0	-0.022	-0.010	20.101	-0.717	-0.717	0.000	0.000	0.000	0.000
16	C	113	SER	0	-0.079	-0.075	21.918	-0.541	-0.541	0.000	0.000	0.000	0.000
17	C	114	ASP	-1	-0.870	-0.931	22.720	13.677	13.677	0.000	0.000	0.000	0.000
18	C	115	MET	0	-0.009	0.004	23.209	-0.616	-0.616	0.000	0.000	0.000	0.000
19	C	116	VAL	0	-0.021	0.000	26.102	-0.473	-0.473	0.000	0.000	0.000	0.000
20	C	117	PRO	0	0.045	0.023	28.455	0.028	0.028	0.000	0.000	0.000	0.000
21	C	118	THR	0	0.008	-0.008	31.693	0.072	0.072	0.000	0.000	0.000	0.000
22	C	119	CYS	0	-0.044	-0.023	26.945	0.131	0.131	0.000	0.000	0.000	0.000
23	C	120	SER	0	-0.034	-0.026	28.224	0.118	0.118	0.000	0.000	0.000	0.000
24	C	121	ALA	0	-0.011	0.006	29.159	-0.019	-0.019	0.000	0.000	0.000	0.000
25	C	122	LEU	0	-0.054	-0.014	29.124	-0.274	-0.274	0.000	0.000	0.000	0.000
26	C	123	ALA	0	0.010	0.002	30.884	0.207	0.207	0.000	0.000	0.000	0.000
27	C	124	ARG	1	0.929	0.958	27.462	-10.702	-10.702	0.000	0.000	0.000	0.000
28	C	125	LYS	1	0.940	0.993	19.759	-15.794	-15.794	0.000	0.000	0.000	0.000
29	C	126	PRO	0	0.034	0.020	25.186	0.204	0.204	0.000	0.000	0.000	0.000
30	C	127	ASP	-1	-0.772	-0.864	21.621	14.045	14.045	0.000	0.000	0.000	0.000
31	C	128	LYS	1	0.957	0.960	13.428	-20.135	-20.135	0.000	0.000	0.000	0.000
32	C	129	LEU	0	0.019	0.013	19.186	-0.094	-0.094	0.000	0.000	0.000	0.000
33	C	130	THR	0	-0.025	-0.043	21.941	-0.604	-0.604	0.000	0.000	0.000	0.000
34	C	131	ILE	0	0.005	0.006	21.930	-0.330	-0.330	0.000	0.000	0.000	0.000
35	C	132	LEU	0	-0.008	-0.004	18.169	-0.193	-0.193	0.000	0.000	0.000	0.000
36	C	133	ARG	1	0.936	0.967	22.754	-11.386	-11.386	0.000	0.000	0.000	0.000
37	C	134	MET	0	0.005	0.008	26.144	-0.329	-0.329	0.000	0.000	0.000	0.000
38	C	135	ALA	0	0.032	0.022	24.435	-0.341	-0.341	0.000	0.000	0.000	0.000
39	C	136	VAL	0	-0.005	-0.007	24.937	-0.332	-0.332	0.000	0.000	0.000	0.000
40	C	137	SER	0	-0.033	-0.026	27.512	-0.424	-0.424	0.000	0.000	0.000	0.000
41	C	138	HIS	0	0.023	0.018	29.216	-0.410	-0.410	0.000	0.000	0.000	0.000
42	C	139	MET	0	0.006	0.010	24.710	-0.211	-0.211	0.000	0.000	0.000	0.000
43	C	140	LYS	1	0.915	0.965	30.731	-9.687	-9.687	0.000	0.000	0.000	0.000
44	C	141	SER	0	-0.070	-0.035	33.145	-0.307	-0.307	0.000	0.000	0.000	0.000
45	C	142	LEU	0	-0.025	-0.008	33.173	-0.407	-0.407	0.000	0.000	0.000	0.000
46	C	161	ASP	-1	-0.789	-0.913	37.236	7.913	7.913	0.000	0.000	0.000	0.000
47	C	162	GLN	0	-0.088	-0.056	39.128	-0.131	-0.131	0.000	0.000	0.000	0.000
48	C	163	GLU	-1	-0.933	-0.957	34.269	9.092	9.092	0.000	0.000	0.000	0.000
49	C	164	LEU	0	0.009	0.010	34.892	0.065	0.065	0.000	0.000	0.000	0.000
50	C	165	LYS	1	0.789	0.876	37.162	-7.067	-7.067	0.000	0.000	0.000	0.000
51	C	166	HIS	0	0.052	0.016	39.499	-0.287	-0.287	0.000	0.000	0.000	0.000
52	C	167	LEU	0	0.014	0.014	33.322	0.012	0.012	0.000	0.000	0.000	0.000
53	C	168	ILE	0	-0.057	-0.028	37.192	0.018	0.018	0.000	0.000	0.000	0.000
54	C	169	LEU	0	-0.040	-0.011	39.315	-0.084	-0.084	0.000	0.000	0.000	0.000
55	C	170	GLU	-1	-0.918	-0.968	37.220	8.038	8.038	0.000	0.000	0.000	0.000
56	C	171	ALA	0	-0.047	-0.017	36.054	0.043	0.043	0.000	0.000	0.000	0.000
57	C	172	ALA	0	-0.073	-0.040	37.855	0.026	0.026	0.000	0.000	0.000	0.000
58	C	173	ASP	-1	-0.856	-0.921	40.911	6.915	6.915	0.000	0.000	0.000	0.000
59	C	174	GLY	0	-0.028	-0.026	43.124	-0.168	-0.168	0.000	0.000	0.000	0.000
60	C	175	PHE	0	-0.005	-0.003	44.312	0.047	0.047	0.000	0.000	0.000	0.000
61	C	176	LEU	0	-0.019	-0.001	43.718	-0.026	-0.026	0.000	0.000	0.000	0.000
62	C	177	PHE	0	0.019	0.000	46.751	-0.122	-0.122	0.000	0.000	0.000	0.000
63	C	178	ILE	0	-0.032	-0.021	48.714	0.103	0.103	0.000	0.000	0.000	0.000
64	C	179	VAL	0	0.010	0.016	51.803	-0.097	-0.097	0.000	0.000	0.000	0.000
65	C	180	SER	0	-0.001	-0.027	55.063	0.083	0.083	0.000	0.000	0.000	0.000
66	C	181	CYS	0	-0.062	-0.037	55.905	0.007	0.007	0.000	0.000	0.000	0.000
67	C	182	GLU	-1	-0.888	-0.890	58.319	5.061	5.061	0.000	0.000	0.000	0.000
68	C	183	THR	0	0.005	-0.024	61.632	-0.068	-0.068	0.000	0.000	0.000	0.000
69	C	184	GLY	0	0.041	0.015	59.037	-0.030	-0.030	0.000	0.000	0.000	0.000
70	C	185	ARG	1	0.848	0.939	59.257	-4.983	-4.983	0.000	0.000	0.000	0.000
71	C	186	VAL	0	0.030	0.005	55.152	0.104	0.104	0.000	0.000	0.000	0.000
72	C	187	VAL	0	-0.045	-0.025	54.181	-0.065	-0.065	0.000	0.000	0.000	0.000
73	C	188	TYR	0	-0.020	-0.016	48.354	0.061	0.061	0.000	0.000	0.000	0.000
74	C	189	VAL	0	0.022	0.014	51.546	0.024	0.024	0.000	0.000	0.000	0.000
75	C	190	SER	0	0.001	0.005	47.543	0.000	0.000	0.000	0.000	0.000	0.000
76	C	191	ASP	-1	-0.783	-0.877	47.612	6.658	6.658	0.000	0.000	0.000	0.000
77	C	192	SER	0	0.041	-0.002	46.183	-0.019	-0.019	0.000	0.000	0.000	0.000
78	C	193	VAL	0	-0.005	0.011	48.332	0.042	0.042	0.000	0.000	0.000	0.000
79	C	194	THR	0	-0.034	-0.024	51.266	-0.108	-0.108	0.000	0.000	0.000	0.000
80	C	195	PRO	0	-0.054	-0.021	47.838	-0.077	-0.077	0.000	0.000	0.000	0.000
81	C	196	VAL	0	0.011	0.019	47.098	-0.024	-0.024	0.000	0.000	0.000	0.000
82	C	197	LEU	0	-0.021	-0.008	49.811	-0.033	-0.033	0.000	0.000	0.000	0.000
83	C	198	ASN	0	-0.015	-0.013	53.430	-0.100	-0.100	0.000	0.000	0.000	0.000
84	C	199	GLN	0	0.006	0.001	55.143	-0.127	-0.127	0.000	0.000	0.000	0.000
85	C	200	PRO	0	0.038	0.020	55.369	0.097	0.097	0.000	0.000	0.000	0.000
86	C	201	GLN	0	0.018	-0.014	51.927	-0.069	-0.069	0.000	0.000	0.000	0.000
87	C	202	SER	0	-0.014	-0.020	55.578	-0.001	-0.001	0.000	0.000	0.000	0.000
88	C	203	GLU	-1	-0.854	-0.897	58.946	5.038	5.038	0.000	0.000	0.000	0.000
89	C	204	TRP	0	0.029	0.000	54.139	0.021	0.021	0.000	0.000	0.000	0.000
90	C	205	PHE	0	0.010	0.010	57.689	-0.023	-0.023	0.000	0.000	0.000	0.000
91	C	206	GLY	0	-0.022	0.001	58.939	-0.074	-0.074	0.000	0.000	0.000	0.000
92	C	207	SER	0	-0.020	-0.004	59.955	-0.071	-0.071	0.000	0.000	0.000	0.000
93	C	208	THR	0	-0.039	-0.027	60.691	0.066	0.066	0.000	0.000	0.000	0.000
94	C	209	LEU	0	-0.004	-0.002	54.622	-0.007	-0.007	0.000	0.000	0.000	0.000
95	C	210	TYR	0	0.024	-0.013	58.655	0.035	0.035	0.000	0.000	0.000	0.000
96	C	211	ASP	-1	-0.790	-0.894	61.431	4.980	4.980	0.000	0.000	0.000	0.000
97	C	212	GLN	0	-0.050	-0.015	57.841	-0.011	-0.011	0.000	0.000	0.000	0.000
98	C	213	VAL	0	-0.035	-0.012	56.695	0.114	0.114	0.000	0.000	0.000	0.000
99	C	214	HIS	0	0.007	0.010	59.250	-0.073	-0.073	0.000	0.000	0.000	0.000
100	C	215	PRO	0	0.032	0.001	61.300	0.032	0.032	0.000	0.000	0.000	0.000
101	C	216	ASP	-1	-0.812	-0.891	61.909	4.993	4.993	0.000	0.000	0.000	0.000
102	C	217	ASP	-1	-0.820	-0.889	57.571	5.578	5.578	0.000	0.000	0.000	0.000
103	C	218	VAL	0	0.020	0.011	59.182	0.077	0.077	0.000	0.000	0.000	0.000
104	C	219	ASP	-1	-0.813	-0.900	60.984	4.949	4.949	0.000	0.000	0.000	0.000
105	C	220	LYS	1	0.852	0.918	55.109	-5.626	-5.626	0.000	0.000	0.000	0.000
106	C	221	LEU	0	-0.037	-0.008	55.275	0.116	0.116	0.000	0.000	0.000	0.000
107	C	222	ARG	1	0.881	0.918	57.364	-4.877	-4.877	0.000	0.000	0.000	0.000
108	C	223	GLU	-1	-0.928	-0.958	57.549	5.352	5.352	0.000	0.000	0.000	0.000
109	C	224	GLN	0	-0.022	-0.003	51.421	0.179	0.179	0.000	0.000	0.000	0.000
110	C	225	LEU	0	-0.037	-0.024	54.178	0.101	0.101	0.000	0.000	0.000	0.000
111	C	226	SER	0	0.004	0.004	56.195	-0.048	-0.048	0.000	0.000	0.000	0.000
112	C	227	THR	0	0.023	0.008	55.596	0.081	0.081	0.000	0.000	0.000	0.000
113	C	228	SER	0	-0.046	-0.017	52.208	0.020	0.020	0.000	0.000	0.000	0.000
114	C	259	SER	0	0.029	0.010	47.520	0.015	0.015	0.000	0.000	0.000	0.000
115	C	260	ARG	1	0.914	0.950	40.451	-7.357	-7.357	0.000	0.000	0.000	0.000
116	C	261	ARG	1	0.869	0.935	46.684	-6.138	-6.138	0.000	0.000	0.000	0.000
117	C	262	SER	0	-0.019	-0.010	45.629	0.192	0.192	0.000	0.000	0.000	0.000
118	C	263	PHE	0	-0.017	0.001	47.705	-0.081	-0.081	0.000	0.000	0.000	0.000
119	C	264	ILE	0	0.047	0.026	47.964	0.104	0.104	0.000	0.000	0.000	0.000
120	C	265	CYS	0	-0.055	-0.015	51.188	-0.113	-0.113	0.000	0.000	0.000	0.000
121	C	266	ARG	1	0.799	0.881	53.635	-5.255	-5.255	0.000	0.000	0.000	0.000
122	C	267	MET	0	-0.021	-0.008	51.910	-0.095	-0.095	0.000	0.000	0.000	0.000
123	C	268	ARG	1	0.849	0.912	56.245	-5.157	-5.157	0.000	0.000	0.000	0.000
124	C	269	CYS	0	-0.029	-0.005	56.235	0.135	0.135	0.000	0.000	0.000	0.000
125	C	270	GLY	0	-0.024	0.002	57.762	-0.143	-0.143	0.000	0.000	0.000	0.000
126	C	301	PRO	0	-0.005	-0.029	64.411	0.001	0.001	0.000	0.000	0.000	0.000
127	C	302	HIS	0	0.026	0.030	56.637	-0.051	-0.051	0.000	0.000	0.000	0.000
128	C	303	PHE	0	0.002	-0.012	57.838	-0.010	-0.010	0.000	0.000	0.000	0.000
129	C	304	VAL	0	0.032	0.019	52.431	0.032	0.032	0.000	0.000	0.000	0.000
130	C	305	VAL	0	-0.020	-0.015	50.690	-0.038	-0.038	0.000	0.000	0.000	0.000
131	C	306	VAL	0	0.002	0.014	48.982	0.150	0.150	0.000	0.000	0.000	0.000
132	C	307	HIS	0	-0.003	-0.004	45.748	-0.016	-0.016	0.000	0.000	0.000	0.000
133	C	308	CYS	0	-0.006	0.007	46.734	0.078	0.078	0.000	0.000	0.000	0.000
134	C	309	THR	0	-0.026	-0.017	43.111	0.060	0.060	0.000	0.000	0.000	0.000
135	C	310	GLY	0	0.059	0.018	45.585	0.020	0.020	0.000	0.000	0.000	0.000
136	C	311	TYR	0	-0.056	-0.033	44.186	0.068	0.068	0.000	0.000	0.000	0.000
137	C	312	ILE	0	0.031	0.031	47.320	-0.041	-0.041	0.000	0.000	0.000	0.000
138	C	313	LYS	1	0.911	0.957	45.721	-6.549	-6.549	0.000	0.000	0.000	0.000
139	C	314	ALA	0	0.016	0.008	50.206	-0.117	-0.117	0.000	0.000	0.000	0.000
140	C	315	TRP	0	-0.013	-0.014	51.907	0.044	0.044	0.000	0.000	0.000	0.000
141	C	334	LYS	1	0.975	0.979	57.972	-5.274	-5.274	0.000	0.000	0.000	0.000
142	C	335	PHE	0	0.039	0.020	53.553	0.100	0.100	0.000	0.000	0.000	0.000
143	C	336	CYS	0	0.016	0.015	53.127	-0.107	-0.107	0.000	0.000	0.000	0.000
144	C	337	LEU	0	0.046	0.030	49.723	0.124	0.124	0.000	0.000	0.000	0.000
145	C	338	VAL	0	-0.034	-0.014	46.084	-0.028	-0.028	0.000	0.000	0.000	0.000
146	C	339	ALA	0	-0.008	-0.025	46.691	0.101	0.101	0.000	0.000	0.000	0.000
147	C	340	ILE	0	0.029	0.016	41.792	0.001	0.001	0.000	0.000	0.000	0.000
148	C	341	GLY	0	0.005	0.008	45.796	-0.007	-0.007	0.000	0.000	0.000	0.000
149	C	342	ARG	1	0.866	0.923	42.568	-7.211	-7.211	0.000	0.000	0.000	0.000
150	C	343	LEU	0	0.054	0.036	45.611	-0.114	-0.114	0.000	0.000	0.000	0.000
151	C	344	GLN	0	0.013	0.015	44.067	0.281	0.281	0.000	0.000	0.000	0.000
152	C	345	VAL	0	0.040	0.026	45.235	-0.142	-0.142	0.000	0.000	0.000	0.000
153	C	346	THR	0	-0.031	-0.025	46.222	0.126	0.126	0.000	0.000	0.000	0.000
154	C	347	SER	0	0.020	0.026	48.637	-0.232	-0.232	0.000	0.000	0.000	0.000
155	C	361	THR	0	0.013	-0.012	68.193	0.014	0.014	0.000	0.000	0.000	0.000
156	C	362	GLU	-1	-0.840	-0.909	63.758	5.089	5.089	0.000	0.000	0.000	0.000
157	C	363	PHE	0	-0.023	0.002	66.412	-0.001	-0.001	0.000	0.000	0.000	0.000
158	C	364	ILE	0	0.032	0.016	60.112	0.010	0.010	0.000	0.000	0.000	0.000
159	C	365	SER	0	-0.030	-0.036	63.758	-0.081	-0.081	0.000	0.000	0.000	0.000
160	C	366	ARG	1	0.854	0.944	57.758	-5.344	-5.344	0.000	0.000	0.000	0.000
161	C	367	HIS	0	0.024	0.024	62.950	-0.070	-0.070	0.000	0.000	0.000	0.000
162	C	368	ASN	0	0.033	0.029	62.879	0.091	0.091	0.000	0.000	0.000	0.000
163	C	369	ILE	0	0.041	0.003	61.015	-0.016	-0.016	0.000	0.000	0.000	0.000
164	C	370	GLU	-1	-0.852	-0.927	64.089	4.853	4.853	0.000	0.000	0.000	0.000
165	C	371	GLY	0	0.041	0.026	67.104	-0.081	-0.081	0.000	0.000	0.000	0.000
166	C	372	ILE	0	-0.056	-0.026	68.567	-0.048	-0.048	0.000	0.000	0.000	0.000
167	C	373	PHE	0	0.010	0.003	67.651	0.097	0.097	0.000	0.000	0.000	0.000
168	C	374	THR	0	0.005	-0.013	63.598	-0.050	-0.050	0.000	0.000	0.000	0.000
169	C	375	PHE	0	0.000	-0.010	61.937	0.038	0.038	0.000	0.000	0.000	0.000
170	C	376	VAL	0	0.006	-0.004	65.231	-0.001	-0.001	0.000	0.000	0.000	0.000
171	C	377	ASP	-1	-0.798	-0.867	64.539	4.985	4.985	0.000	0.000	0.000	0.000
172	C	378	HIS	0	0.054	0.014	66.273	-0.072	-0.072	0.000	0.000	0.000	0.000
173	C	379	ARG	1	0.822	0.897	63.217	-5.104	-5.104	0.000	0.000	0.000	0.000
174	C	380	CYS	0	-0.030	-0.007	69.761	-0.024	-0.024	0.000	0.000	0.000	0.000
175	C	381	VAL	0	-0.026	-0.005	71.516	-0.068	-0.068	0.000	0.000	0.000	0.000
176	C	382	ALA	0	-0.027	-0.020	72.233	-0.059	-0.059	0.000	0.000	0.000	0.000
177	C	383	THR	0	-0.073	-0.027	70.846	-0.015	-0.015	0.000	0.000	0.000	0.000
178	C	384	VAL	0	0.015	0.004	73.355	-0.032	-0.032	0.000	0.000	0.000	0.000
179	C	385	GLY	0	0.047	0.036	75.995	-0.059	-0.059	0.000	0.000	0.000	0.000
180	C	386	TYR	0	-0.091	-0.064	75.415	-0.081	-0.081	0.000	0.000	0.000	0.000
181	C	387	GLN	0	0.071	0.015	74.588	0.114	0.114	0.000	0.000	0.000	0.000
182	C	388	PRO	0	0.043	0.023	70.080	-0.018	-0.018	0.000	0.000	0.000	0.000
183	C	389	GLN	0	0.044	-0.003	72.044	0.033	0.033	0.000	0.000	0.000	0.000
184	C	390	GLU	-1	-0.839	-0.890	74.043	4.072	4.072	0.000	0.000	0.000	0.000
185	C	391	LEU	0	-0.038	-0.015	72.277	-0.032	-0.032	0.000	0.000	0.000	0.000
186	C	392	LEU	0	-0.019	-0.013	67.904	0.027	0.027	0.000	0.000	0.000	0.000
187	C	393	GLY	0	-0.010	0.000	70.813	-0.062	-0.062	0.000	0.000	0.000	0.000
188	C	394	LYS	1	0.919	0.972	72.487	-4.233	-4.233	0.000	0.000	0.000	0.000
189	C	395	ASN	0	-0.002	-0.005	71.391	0.099	0.099	0.000	0.000	0.000	0.000
190	C	396	ILE	0	0.027	0.017	69.236	-0.069	-0.069	0.000	0.000	0.000	0.000
191	C	397	VAL	0	0.021	0.000	72.068	-0.044	-0.044	0.000	0.000	0.000	0.000
192	C	398	GLU	-1	-0.864	-0.928	74.474	4.172	4.172	0.000	0.000	0.000	0.000
193	C	399	PHE	0	-0.054	-0.023	75.092	-0.084	-0.084	0.000	0.000	0.000	0.000
194	C	400	CYS	0	-0.017	0.035	74.841	0.019	0.019	0.000	0.000	0.000	0.000
195	C	401	HIS	0	0.043	0.033	76.897	-0.022	-0.022	0.000	0.000	0.000	0.000
196	C	402	PRO	0	0.010	-0.014	78.908	0.045	0.045	0.000	0.000	0.000	0.000
197	C	403	GLU	-1	-0.833	-0.891	80.007	3.982	3.982	0.000	0.000	0.000	0.000
198	C	404	ASP	-1	-0.751	-0.847	75.596	4.265	4.265	0.000	0.000	0.000	0.000
199	C	405	GLN	0	-0.073	-0.057	74.928	0.073	0.073	0.000	0.000	0.000	0.000
200	C	406	GLN	0	-0.050	-0.032	72.935	0.009	0.009	0.000	0.000	0.000	0.000
201	C	407	LEU	0	0.045	0.023	71.977	0.071	0.071	0.000	0.000	0.000	0.000
202	C	408	LEU	0	0.011	0.012	69.268	0.087	0.087	0.000	0.000	0.000	0.000
203	C	409	ARG	1	0.934	0.955	69.280	-4.372	-4.372	0.000	0.000	0.000	0.000
204	C	410	ASP	-1	-0.839	-0.903	68.671	4.661	4.661	0.000	0.000	0.000	0.000
205	C	411	SER	0	-0.024	-0.007	65.422	0.093	0.093	0.000	0.000	0.000	0.000
206	C	412	PHE	0	0.061	0.016	64.615	0.096	0.096	0.000	0.000	0.000	0.000
207	C	413	GLN	0	-0.008	-0.006	64.033	0.020	0.020	0.000	0.000	0.000	0.000
208	C	414	GLN	0	-0.035	-0.023	62.904	0.121	0.121	0.000	0.000	0.000	0.000
209	C	415	VAL	0	0.001	0.009	59.426	0.100	0.100	0.000	0.000	0.000	0.000
210	C	416	VAL	0	0.012	0.009	58.878	0.104	0.104	0.000	0.000	0.000	0.000
211	C	417	LYS	1	0.851	0.928	58.405	-5.031	-5.031	0.000	0.000	0.000	0.000
212	C	418	LEU	0	-0.073	-0.027	56.614	0.086	0.086	0.000	0.000	0.000	0.000
213	C	419	LYS	1	0.851	0.915	51.268	-6.129	-6.129	0.000	0.000	0.000	0.000
214	C	420	GLY	0	-0.024	-0.012	52.476	0.123	0.123	0.000	0.000	0.000	0.000
215	C	421	GLN	0	-0.079	-0.030	53.155	0.022	0.022	0.000	0.000	0.000	0.000
216	C	422	VAL	0	-0.021	-0.013	54.864	-0.092	-0.092	0.000	0.000	0.000	0.000
217	C	423	LEU	0	-0.023	0.004	57.451	-0.016	-0.016	0.000	0.000	0.000	0.000
218	C	424	SER	0	-0.017	-0.025	60.958	-0.016	-0.016	0.000	0.000	0.000	0.000
219	C	425	VAL	0	-0.017	0.007	64.175	-0.022	-0.022	0.000	0.000	0.000	0.000
220	C	426	MET	0	-0.033	-0.027	67.965	0.001	0.001	0.000	0.000	0.000	0.000
221	C	427	PHE	0	0.009	0.005	70.278	-0.037	-0.037	0.000	0.000	0.000	0.000
222	C	428	ARG	1	0.751	0.828	74.365	-4.085	-4.085	0.000	0.000	0.000	0.000
223	C	429	PHE	0	0.028	0.001	72.864	-0.015	-0.015	0.000	0.000	0.000	0.000
224	C	430	ARG	1	0.823	0.909	76.525	-4.131	-4.131	0.000	0.000	0.000	0.000
225	C	431	SER	0	0.057	0.027	78.648	0.042	0.042	0.000	0.000	0.000	0.000
226	C	432	LYS	1	0.806	0.902	79.644	-4.095	-4.095	0.000	0.000	0.000	0.000
227	C	433	THR	0	-0.043	-0.044	81.388	-0.039	-0.039	0.000	0.000	0.000	0.000
228	C	434	ARG	1	0.893	0.944	83.354	-3.856	-3.856	0.000	0.000	0.000	0.000
229	C	435	GLU	-1	-0.888	-0.928	81.753	3.977	3.977	0.000	0.000	0.000	0.000
230	C	436	TRP	0	0.007	-0.002	79.811	0.056	0.056	0.000	0.000	0.000	0.000
231	C	437	LEU	0	0.044	0.029	76.637	0.006	0.006	0.000	0.000	0.000	0.000
232	C	438	TRP	0	0.008	0.010	75.098	0.053	0.053	0.000	0.000	0.000	0.000
233	C	439	MET	0	-0.019	0.016	70.871	0.058	0.058	0.000	0.000	0.000	0.000
234	C	440	ARG	1	0.944	0.959	63.913	-5.026	-5.026	0.000	0.000	0.000	0.000
235	C	441	THR	0	0.007	0.004	66.497	0.013	0.013	0.000	0.000	0.000	0.000
236	C	442	SER	0	-0.029	-0.007	61.277	0.009	0.009	0.000	0.000	0.000	0.000
237	C	443	SER	0	-0.016	-0.018	61.096	-0.004	-0.004	0.000	0.000	0.000	0.000
238	C	444	PHE	0	0.066	0.016	54.292	0.043	0.043	0.000	0.000	0.000	0.000
239	C	445	THR	0	0.010	0.004	55.336	-0.059	-0.059	0.000	0.000	0.000	0.000
240	C	446	PHE	0	0.008	-0.002	51.261	0.123	0.123	0.000	0.000	0.000	0.000
241	C	447	GLN	0	0.056	0.031	50.658	-0.201	-0.201	0.000	0.000	0.000	0.000
242	C	448	ASN	0	0.020	0.010	49.540	0.230	0.230	0.000	0.000	0.000	0.000
243	C	449	PRO	0	-0.053	-0.043	45.500	0.063	0.063	0.000	0.000	0.000	0.000
244	C	450	TYR	0	-0.064	-0.014	43.330	0.232	0.232	0.000	0.000	0.000	0.000
245	C	451	SER	0	0.023	-0.005	46.349	0.067	0.067	0.000	0.000	0.000	0.000
246	C	452	ASP	-1	-0.842	-0.905	48.200	6.374	6.374	0.000	0.000	0.000	0.000
247	C	453	GLU	-1	-0.886	-0.938	50.086	5.705	5.705	0.000	0.000	0.000	0.000
248	C	454	ILE	0	-0.053	-0.030	53.709	0.060	0.060	0.000	0.000	0.000	0.000
249	C	455	GLU	-1	-0.858	-0.913	53.439	5.834	5.834	0.000	0.000	0.000	0.000
250	C	456	TYR	0	-0.050	-0.039	55.176	-0.126	-0.126	0.000	0.000	0.000	0.000
251	C	457	ILE	0	0.003	0.015	58.361	0.111	0.111	0.000	0.000	0.000	0.000
252	C	458	ILE	0	-0.043	-0.019	56.010	-0.067	-0.067	0.000	0.000	0.000	0.000
253	C	459	CYS	0	-0.029	-0.015	60.230	0.036	0.036	0.000	0.000	0.000	0.000
254	C	460	THR	0	0.019	0.011	60.771	0.012	0.012	0.000	0.000	0.000	0.000
255	C	461	ASN	0	-0.050	-0.025	63.560	0.002	0.002	0.000	0.000	0.000	0.000
256	C	462	THR	0	0.015	-0.012	65.785	-0.007	-0.007	0.000	0.000	0.000	0.000
257	C	463	ASN	0	0.004	0.006	68.426	-0.015	-0.015	0.000	0.000	0.000	0.000
258	C	464	VAL	0	-0.032	-0.016	71.078	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:98:GLU)