FMO DATABASE

FMODB ID: 4JL6N

Calculation Name: 2I9I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2I9I

Chain ID: A

ChEMBL ID:

UniProt ID: O25234

Base Structure: X-ray

Registration Date: 2023-09-22

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2617723.424667
FMO2-HF: Nuclear repulsion	2528169.618819
FMO2-HF: Total energy	-89553.805848
FMO2-MP2: Total energy	-89816.936739

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:51:GLU)

Summations of interaction energy for fragment #1(A:51: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.
-169.778	-175.391	44.008	-20.249	-18.147	0.161

Interaction energy analysis for fragmet #1(A:51:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.802 / q_NPA : -0.871

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	53	MET	0	0.012	0.012	3.295	-1.729	0.449	0.003	-0.816	-1.365	0.002
4	A	54	LYS	1	0.974	0.987	5.614	-24.393	-24.393	0.000	0.000	0.000	0.000
5	A	55	THR	0	-0.011	-0.011	9.414	1.183	1.183	0.000	0.000	0.000	0.000
6	A	56	SER	0	-0.051	-0.045	11.919	-0.610	-0.610	0.000	0.000	0.000	0.000
7	A	57	SER	0	0.085	0.024	15.426	0.202	0.202	0.000	0.000	0.000	0.000
8	A	58	GLU	-1	-0.883	-0.882	18.332	15.059	15.059	0.000	0.000	0.000	0.000
9	A	59	HIS	0	-0.002	-0.007	16.742	-1.119	-1.119	0.000	0.000	0.000	0.000
10	A	60	VAL	0	0.013	0.010	15.894	0.680	0.680	0.000	0.000	0.000	0.000
11	A	61	THR	0	-0.053	-0.040	10.742	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	62	PRO	0	0.025	0.011	14.075	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	63	LEU	0	0.012	0.027	13.611	1.786	1.786	0.000	0.000	0.000	0.000
14	A	64	ASP	-1	-0.922	-0.959	12.676	20.911	20.911	0.000	0.000	0.000	0.000
15	A	65	PHE	0	-0.058	-0.031	12.372	1.825	1.825	0.000	0.000	0.000	0.000
16	A	66	ASN	0	0.046	0.011	13.577	-1.991	-1.991	0.000	0.000	0.000	0.000
17	A	67	TYR	0	0.018	0.007	10.147	3.038	3.038	0.000	0.000	0.000	0.000
18	A	68	PRO	0	0.006	-0.003	14.013	-1.480	-1.480	0.000	0.000	0.000	0.000
19	A	69	ILE	0	0.006	0.020	16.455	0.558	0.558	0.000	0.000	0.000	0.000
20	A	70	HIS	0	-0.013	-0.003	17.537	-1.525	-1.525	0.000	0.000	0.000	0.000
21	A	71	ILE	0	-0.030	-0.018	20.692	0.007	0.007	0.000	0.000	0.000	0.000
22	A	72	VAL	0	0.009	0.004	23.525	-0.269	-0.269	0.000	0.000	0.000	0.000
23	A	73	GLN	0	-0.034	-0.021	27.193	0.273	0.273	0.000	0.000	0.000	0.000
24	A	74	ALA	0	0.030	0.030	29.413	-0.400	-0.400	0.000	0.000	0.000	0.000
25	A	75	PRO	0	0.006	0.000	31.307	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	76	GLN	0	0.009	0.007	32.760	0.067	0.067	0.000	0.000	0.000	0.000
27	A	77	ASN	0	0.021	0.003	31.906	-0.411	-0.411	0.000	0.000	0.000	0.000
28	A	78	HIS	0	-0.005	-0.003	36.011	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	79	HIS	1	0.803	0.893	34.037	-9.056	-9.056	0.000	0.000	0.000	0.000
30	A	80	VAL	0	0.005	0.003	33.476	0.149	0.149	0.000	0.000	0.000	0.000
31	A	81	VAL	0	-0.010	0.002	27.988	-0.145	-0.145	0.000	0.000	0.000	0.000
32	A	82	GLY	0	0.027	0.011	30.527	-0.111	-0.111	0.000	0.000	0.000	0.000
33	A	83	ILE	0	-0.028	-0.018	24.421	0.376	0.376	0.000	0.000	0.000	0.000
34	A	84	LEU	0	-0.047	-0.014	26.739	-0.297	-0.297	0.000	0.000	0.000	0.000
35	A	85	THR	0	-0.009	-0.004	25.518	0.499	0.499	0.000	0.000	0.000	0.000
36	A	86	PRO	0	-0.053	-0.022	20.904	-0.097	-0.097	0.000	0.000	0.000	0.000
37	A	87	ARG	1	0.872	0.920	22.606	-12.327	-12.327	0.000	0.000	0.000	0.000
38	A	88	ILE	0	-0.004	0.004	16.397	0.140	0.140	0.000	0.000	0.000	0.000
39	A	89	GLN	0	-0.001	0.001	19.886	-0.572	-0.572	0.000	0.000	0.000	0.000
40	A	90	VAL	0	-0.001	-0.009	16.807	0.852	0.852	0.000	0.000	0.000	0.000
41	A	91	SER	0	0.027	-0.005	16.415	-0.647	-0.647	0.000	0.000	0.000	0.000
42	A	92	ASP	-1	-0.822	-0.921	18.734	13.421	13.421	0.000	0.000	0.000	0.000
43	A	93	ASN	0	-0.014	-0.013	15.563	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	94	LEU	0	0.017	0.000	13.158	0.753	0.753	0.000	0.000	0.000	0.000
45	A	95	LYS	1	0.831	0.918	17.254	-13.153	-13.153	0.000	0.000	0.000	0.000
46	A	96	PRO	0	-0.012	-0.003	20.005	-0.228	-0.228	0.000	0.000	0.000	0.000
47	A	97	TYR	0	-0.004	-0.006	16.556	0.299	0.299	0.000	0.000	0.000	0.000
48	A	98	ILE	0	-0.018	-0.003	16.992	0.634	0.634	0.000	0.000	0.000	0.000
49	A	99	ASP	-1	-0.852	-0.920	18.825	13.896	13.896	0.000	0.000	0.000	0.000
50	A	100	LYS	1	0.896	0.956	16.372	-18.578	-18.578	0.000	0.000	0.000	0.000
51	A	101	PHE	0	-0.030	-0.019	11.526	0.391	0.391	0.000	0.000	0.000	0.000
52	A	102	GLN	0	0.045	-0.002	16.971	0.559	0.559	0.000	0.000	0.000	0.000
53	A	103	ASP	-1	-0.863	-0.929	19.537	13.270	13.270	0.000	0.000	0.000	0.000
54	A	104	ALA	0	-0.065	-0.021	17.269	-0.272	-0.272	0.000	0.000	0.000	0.000
55	A	105	LEU	0	0.022	0.009	14.235	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	106	ILE	0	-0.009	-0.005	18.148	-0.322	-0.322	0.000	0.000	0.000	0.000
57	A	107	ASN	0	0.019	0.014	21.636	-1.067	-1.067	0.000	0.000	0.000	0.000
58	A	108	GLN	0	0.019	0.017	16.513	0.690	0.690	0.000	0.000	0.000	0.000
59	A	109	ILE	0	0.036	0.008	17.454	-0.351	-0.351	0.000	0.000	0.000	0.000
60	A	110	GLN	0	-0.015	0.002	20.762	-0.273	-0.273	0.000	0.000	0.000	0.000
61	A	111	THR	0	-0.010	-0.023	21.937	-0.304	-0.304	0.000	0.000	0.000	0.000
62	A	112	ILE	0	-0.026	-0.007	18.379	-0.284	-0.284	0.000	0.000	0.000	0.000
63	A	113	PHE	0	0.004	-0.003	22.896	-0.408	-0.408	0.000	0.000	0.000	0.000
64	A	114	GLU	-1	-0.816	-0.897	26.221	11.307	11.307	0.000	0.000	0.000	0.000
65	A	115	LYS	1	0.864	0.932	24.554	-12.302	-12.302	0.000	0.000	0.000	0.000
66	A	116	ARG	1	0.878	0.933	20.936	-14.481	-14.481	0.000	0.000	0.000	0.000
67	A	117	GLY	0	-0.006	0.009	27.891	-0.296	-0.296	0.000	0.000	0.000	0.000
68	A	118	TYR	0	-0.073	-0.064	28.825	-0.339	-0.339	0.000	0.000	0.000	0.000
69	A	119	GLN	0	0.003	-0.010	30.807	0.204	0.204	0.000	0.000	0.000	0.000
70	A	120	VAL	0	-0.002	-0.008	27.452	0.158	0.158	0.000	0.000	0.000	0.000
71	A	121	LEU	0	-0.015	0.002	30.703	-0.256	-0.256	0.000	0.000	0.000	0.000
72	A	122	ARG	1	0.865	0.917	25.473	-12.219	-12.219	0.000	0.000	0.000	0.000
73	A	123	PHE	0	0.009	0.002	29.807	-0.405	-0.405	0.000	0.000	0.000	0.000
74	A	124	GLN	0	-0.004	0.000	29.835	0.344	0.344	0.000	0.000	0.000	0.000
75	A	125	ASP	-1	-0.821	-0.929	29.866	10.048	10.048	0.000	0.000	0.000	0.000
76	A	126	GLU	-1	-0.782	-0.888	31.393	9.171	9.171	0.000	0.000	0.000	0.000
77	A	127	LYS	1	0.916	0.946	32.992	-9.040	-9.040	0.000	0.000	0.000	0.000
78	A	128	ALA	0	-0.011	0.015	34.205	-0.255	-0.255	0.000	0.000	0.000	0.000
79	A	129	LEU	0	-0.035	0.009	32.681	-0.111	-0.111	0.000	0.000	0.000	0.000
80	A	130	ASN	0	0.027	-0.008	36.832	-0.297	-0.297	0.000	0.000	0.000	0.000
81	A	131	ALA	0	0.011	-0.010	40.207	0.100	0.100	0.000	0.000	0.000	0.000
82	A	132	GLN	0	0.026	0.011	42.339	0.003	0.003	0.000	0.000	0.000	0.000
83	A	133	ASP	-1	-0.819	-0.889	37.485	8.370	8.370	0.000	0.000	0.000	0.000
84	A	134	LYS	1	0.789	0.894	35.788	-8.805	-8.805	0.000	0.000	0.000	0.000
85	A	135	ARG	1	0.874	0.937	38.088	-7.301	-7.301	0.000	0.000	0.000	0.000
86	A	136	LYS	1	0.921	0.965	39.022	-8.006	-8.006	0.000	0.000	0.000	0.000
87	A	137	ILE	0	-0.055	-0.019	33.070	0.104	0.104	0.000	0.000	0.000	0.000
88	A	138	PHE	0	0.000	0.002	30.982	-0.116	-0.116	0.000	0.000	0.000	0.000
89	A	139	SER	0	0.002	-0.026	29.800	0.008	0.008	0.000	0.000	0.000	0.000
90	A	140	VAL	0	-0.006	0.005	28.653	0.023	0.023	0.000	0.000	0.000	0.000
91	A	141	LEU	0	-0.024	0.003	21.426	0.181	0.181	0.000	0.000	0.000	0.000
92	A	142	ASP	-1	-0.757	-0.856	24.662	12.415	12.415	0.000	0.000	0.000	0.000
93	A	143	LEU	0	0.004	0.007	17.563	0.448	0.448	0.000	0.000	0.000	0.000
94	A	144	LYS	1	0.892	0.938	20.968	-13.044	-13.044	0.000	0.000	0.000	0.000
95	A	145	GLY	0	0.047	0.006	18.009	0.970	0.970	0.000	0.000	0.000	0.000
96	A	146	TRP	0	-0.044	0.006	16.408	-1.181	-1.181	0.000	0.000	0.000	0.000
97	A	147	VAL	0	0.018	0.003	12.057	1.031	1.031	0.000	0.000	0.000	0.000
98	A	148	GLY	0	0.049	0.013	13.110	-1.270	-1.270	0.000	0.000	0.000	0.000
99	A	149	ILE	0	-0.023	-0.010	10.505	2.104	2.104	0.000	0.000	0.000	0.000
100	A	150	LEU	0	-0.013	0.006	12.140	-1.535	-1.535	0.000	0.000	0.000	0.000
101	A	151	GLU	-1	-0.795	-0.892	12.703	17.679	17.679	0.000	0.000	0.000	0.000
102	A	152	ASP	-1	-0.816	-0.904	15.108	14.582	14.582	0.000	0.000	0.000	0.000
103	A	153	LEU	0	-0.006	0.009	11.250	-0.969	-0.969	0.000	0.000	0.000	0.000
104	A	154	LYS	1	0.894	0.935	14.436	-14.056	-14.056	0.000	0.000	0.000	0.000
105	A	155	MET	0	-0.039	-0.014	9.720	0.176	0.176	0.000	0.000	0.000	0.000
106	A	156	ASN	0	0.043	0.020	14.067	0.721	0.721	0.000	0.000	0.000	0.000
107	A	157	LEU	0	-0.017	-0.013	10.868	1.204	1.204	0.000	0.000	0.000	0.000
108	A	158	LYS	1	0.875	0.922	11.654	-17.333	-17.333	0.000	0.000	0.000	0.000
109	A	159	ASP	-1	-0.781	-0.857	13.552	16.508	16.508	0.000	0.000	0.000	0.000
110	A	160	PRO	0	-0.001	-0.013	14.690	-0.742	-0.742	0.000	0.000	0.000	0.000
111	A	161	ASN	0	-0.073	-0.041	16.671	-1.305	-1.305	0.000	0.000	0.000	0.000
112	A	162	ASN	0	-0.084	-0.044	17.126	-1.091	-1.091	0.000	0.000	0.000	0.000
113	A	163	PRO	0	0.041	0.026	18.013	0.490	0.490	0.000	0.000	0.000	0.000
114	A	164	ASN	0	-0.009	-0.005	19.437	0.162	0.162	0.000	0.000	0.000	0.000
115	A	165	LEU	0	-0.016	-0.006	15.600	-0.187	-0.187	0.000	0.000	0.000	0.000
116	A	166	ASP	-1	-0.788	-0.871	16.037	14.688	14.688	0.000	0.000	0.000	0.000
117	A	167	THR	0	-0.042	-0.043	11.221	0.412	0.412	0.000	0.000	0.000	0.000
118	A	168	LEU	0	-0.018	0.025	14.309	-0.018	-0.018	0.000	0.000	0.000	0.000
119	A	169	VAL	0	-0.081	-0.047	9.710	1.047	1.047	0.000	0.000	0.000	0.000
120	A	170	ASP	-1	-0.758	-0.879	10.916	19.006	19.006	0.000	0.000	0.000	0.000
121	A	171	GLN	0	-0.043	-0.037	5.756	2.998	2.998	0.000	0.000	0.000	0.000
122	A	172	SER	0	-0.008	-0.021	6.909	-1.662	-1.662	0.000	0.000	0.000	0.000
123	A	173	SER	0	-0.028	-0.018	8.723	-0.531	-0.531	0.000	0.000	0.000	0.000
124	A	174	GLY	0	0.063	0.037	10.919	-0.493	-0.493	0.000	0.000	0.000	0.000
125	A	175	SER	0	0.000	-0.004	11.624	1.693	1.693	0.000	0.000	0.000	0.000
126	A	176	VAL	0	-0.026	-0.013	13.358	-1.346	-1.346	0.000	0.000	0.000	0.000
127	A	177	TRP	0	-0.027	-0.025	15.683	0.290	0.290	0.000	0.000	0.000	0.000
128	A	178	PHE	0	0.004	0.000	15.107	-0.655	-0.655	0.000	0.000	0.000	0.000
129	A	179	ASN	0	-0.066	-0.048	20.221	-0.640	-0.640	0.000	0.000	0.000	0.000
130	A	180	PHE	0	0.015	0.004	23.711	-0.093	-0.093	0.000	0.000	0.000	0.000
131	A	181	TYR	0	0.008	-0.009	26.093	-0.117	-0.117	0.000	0.000	0.000	0.000
132	A	182	GLU	-1	-0.657	-0.795	29.685	8.710	8.710	0.000	0.000	0.000	0.000
133	A	183	PRO	0	-0.042	-0.022	33.213	-0.076	-0.076	0.000	0.000	0.000	0.000
134	A	184	GLU	-1	-0.847	-0.921	34.803	7.715	7.715	0.000	0.000	0.000	0.000
135	A	185	SER	0	-0.073	-0.084	36.746	-0.014	-0.014	0.000	0.000	0.000	0.000
136	A	186	ASN	0	-0.066	-0.033	33.924	0.169	0.169	0.000	0.000	0.000	0.000
137	A	187	ARG	1	0.903	0.964	32.516	-9.290	-9.290	0.000	0.000	0.000	0.000
138	A	188	VAL	0	0.041	0.020	26.572	0.075	0.075	0.000	0.000	0.000	0.000
139	A	189	VAL	0	-0.035	-0.015	28.440	-0.208	-0.208	0.000	0.000	0.000	0.000
140	A	190	HIS	0	-0.036	-0.036	20.173	-0.577	-0.577	0.000	0.000	0.000	0.000
141	A	191	ASP	-1	-0.912	-0.949	22.351	13.265	13.265	0.000	0.000	0.000	0.000
142	A	192	PHE	0	0.015	0.007	16.257	0.389	0.389	0.000	0.000	0.000	0.000
143	A	193	ALA	0	0.042	0.024	16.067	-0.216	-0.216	0.000	0.000	0.000	0.000
144	A	194	VAL	0	-0.041	-0.032	9.627	0.651	0.651	0.000	0.000	0.000	0.000
145	A	195	GLU	-1	-0.843	-0.918	10.053	21.643	21.643	0.000	0.000	0.000	0.000
146	A	196	VAL	0	-0.004	-0.006	8.042	3.415	3.415	0.000	0.000	0.000	0.000
147	A	197	GLY	0	0.015	0.032	7.589	1.766	1.766	0.000	0.000	0.000	0.000
148	A	198	THR	0	-0.020	-0.005	3.858	-4.045	-3.572	0.001	-0.135	-0.339	0.000
149	A	199	PHE	0	-0.040	-0.018	2.077	-8.908	-5.446	8.209	-4.979	-6.692	0.000
150	A	200	GLN	0	0.001	-0.010	3.528	-6.038	-5.367	0.006	-0.090	-0.588	0.000
151	A	201	ALA	0	-0.006	0.000	5.278	3.545	3.545	0.000	0.000	0.000	0.000
152	A	202	MET	0	-0.015	-0.015	7.771	-2.623	-2.623	0.000	0.000	0.000	0.000
153	A	203	THR	0	0.016	0.030	10.604	-0.344	-0.344	0.000	0.000	0.000	0.000
154	A	204	TYR	0	-0.004	-0.020	13.683	-0.821	-0.821	0.000	0.000	0.000	0.000
155	A	205	THR	0	-0.034	-0.016	13.228	0.193	0.193	0.000	0.000	0.000	0.000
156	A	206	TYR	0	-0.011	-0.001	15.619	-0.544	-0.544	0.000	0.000	0.000	0.000
157	A	207	LYS	1	0.957	0.969	18.546	-11.841	-11.841	0.000	0.000	0.000	0.000
158	A	208	HIS	0	0.030	0.030	21.074	-0.924	-0.924	0.000	0.000	0.000	0.000
159	A	209	ASN	0	0.018	0.016	24.132	0.294	0.294	0.000	0.000	0.000	0.000
160	A	210	ASN	0	0.007	-0.016	26.514	0.364	0.364	0.000	0.000	0.000	0.000
161	A	211	SER	0	-0.035	-0.010	28.191	-0.085	-0.085	0.000	0.000	0.000	0.000
162	A	212	GLY	0	0.022	0.025	27.807	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	213	GLY	0	0.012	0.001	28.886	-0.216	-0.216	0.000	0.000	0.000	0.000
164	A	214	LEU	0	0.012	0.006	28.316	0.329	0.329	0.000	0.000	0.000	0.000
165	A	215	ASN	0	-0.030	-0.042	25.164	-0.061	-0.061	0.000	0.000	0.000	0.000
166	A	216	SER	0	0.010	0.003	27.466	0.146	0.146	0.000	0.000	0.000	0.000
167	A	217	SER	0	-0.013	0.024	21.931	0.424	0.424	0.000	0.000	0.000	0.000
168	A	218	ASN	0	-0.014	-0.039	22.570	0.215	0.215	0.000	0.000	0.000	0.000
169	A	219	SER	0	0.009	0.010	23.633	-0.079	-0.079	0.000	0.000	0.000	0.000
170	A	220	ILE	0	-0.019	-0.009	19.635	0.161	0.161	0.000	0.000	0.000	0.000
171	A	221	ILE	0	-0.010	0.005	23.056	-0.379	-0.379	0.000	0.000	0.000	0.000
172	A	222	HIS	0	0.043	0.019	19.878	0.667	0.667	0.000	0.000	0.000	0.000
173	A	223	GLU	-1	-0.874	-0.941	22.910	11.648	11.648	0.000	0.000	0.000	0.000
174	A	224	TYR	0	-0.060	-0.027	23.635	-0.347	-0.347	0.000	0.000	0.000	0.000
175	A	225	LEU	0	-0.033	-0.011	18.284	0.486	0.486	0.000	0.000	0.000	0.000
176	A	226	GLU	-1	-0.918	-0.951	18.626	13.300	13.300	0.000	0.000	0.000	0.000
177	A	227	LYS	1	0.841	0.899	18.812	-13.562	-13.562	0.000	0.000	0.000	0.000
178	A	228	ASN	0	0.029	0.015	15.112	0.224	0.224	0.000	0.000	0.000	0.000
179	A	229	LYS	1	0.928	0.946	13.954	-13.513	-13.513	0.000	0.000	0.000	0.000
180	A	230	GLU	-1	-0.867	-0.921	14.627	17.329	17.329	0.000	0.000	0.000	0.000
181	A	231	ASP	-1	-0.713	-0.836	12.496	24.982	24.982	0.000	0.000	0.000	0.000
182	A	232	ALA	0	-0.004	-0.004	10.121	2.566	2.566	0.000	0.000	0.000	0.000
183	A	233	ILE	0	0.009	0.012	10.049	3.016	3.016	0.000	0.000	0.000	0.000
184	A	234	HIS	1	0.791	0.880	11.669	-18.148	-18.148	0.000	0.000	0.000	0.000
185	A	235	LYS	1	0.764	0.858	7.470	-25.337	-25.337	0.000	0.000	0.000	0.000
186	A	236	ILE	0	0.013	0.001	6.288	5.843	5.843	0.000	0.000	0.000	0.000
187	A	237	LEU	0	0.000	0.009	7.717	2.677	2.677	0.000	0.000	0.000	0.000
188	A	238	ASN	0	0.010	-0.017	8.531	-0.881	-0.881	0.000	0.000	0.000	0.000
189	A	239	ARG	1	0.759	0.843	1.679	-134.869	-147.471	35.791	-14.222	-8.967	0.159
190	A	240	MET	0	0.007	0.003	5.519	0.924	0.974	-0.001	0.000	-0.048	0.000
191	A	241	TYR	0	-0.016	-0.023	7.988	-1.656	-1.656	0.000	0.000	0.000	0.000
192	A	242	ALA	0	-0.002	-0.001	6.884	-1.609	-1.609	0.000	0.000	0.000	0.000
193	A	243	VAL	0	-0.035	-0.016	4.648	-1.795	-1.640	-0.001	-0.007	-0.148	0.000
194	A	244	VAL	0	0.015	0.017	7.629	-3.830	-3.830	0.000	0.000	0.000	0.000
195	A	245	MET	0	0.002	0.015	11.213	-2.706	-2.706	0.000	0.000	0.000	0.000
196	A	246	LYS	1	0.962	0.993	8.452	-33.878	-33.878	0.000	0.000	0.000	0.000
197	A	247	LYS	1	0.838	0.925	11.201	-23.401	-23.401	0.000	0.000	0.000	0.000
198	A	248	ALA	0	0.038	0.013	12.800	-1.722	-1.722	0.000	0.000	0.000	0.000
199	A	249	VAL	0	-0.027	-0.024	14.938	-1.426	-1.426	0.000	0.000	0.000	0.000
200	A	250	THR	0	-0.102	-0.057	13.670	-0.789	-0.789	0.000	0.000	0.000	0.000
201	A	251	GLU	-1	-0.790	-0.867	16.084	16.853	16.853	0.000	0.000	0.000	0.000
202	A	252	LEU	0	-0.009	0.017	18.462	-1.193	-1.193	0.000	0.000	0.000	0.000
203	A	253	THR	0	-0.019	-0.026	20.577	-0.229	-0.229	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.893	0.940	22.737	-10.783	-10.783	0.000	0.000	0.000	0.000
205	A	255	GLU	-1	-0.838	-0.913	25.229	12.069	12.069	0.000	0.000	0.000	0.000
206	A	256	ASN	0	-0.008	-0.028	21.431	-0.887	-0.887	0.000	0.000	0.000	0.000
207	A	257	ILE	0	-0.025	0.006	24.418	-0.197	-0.197	0.000	0.000	0.000	0.000
208	A	258	ASP	-1	-0.803	-0.902	27.286	9.715	9.715	0.000	0.000	0.000	0.000
209	A	259	LYS	1	0.815	0.935	24.769	-12.834	-12.834	0.000	0.000	0.000	0.000
210	A	260	TYR	0	0.031	0.014	30.423	-0.240	-0.240	0.000	0.000	0.000	0.000
211	A	261	ARG	1	0.887	0.935	33.467	-9.058	-9.058	0.000	0.000	0.000	0.000
212	A	262	GLU	-1	-0.870	-0.918	35.011	7.686	7.686	0.000	0.000	0.000	0.000
213	A	263	ALA	0	0.049	0.017	37.545	-0.204	-0.204	0.000	0.000	0.000	0.000
214	A	264	ILE	0	0.004	0.008	33.473	-0.196	-0.196	0.000	0.000	0.000	0.000
215	A	265	ASP	-1	-0.801	-0.870	37.844	8.465	8.465	0.000	0.000	0.000	0.000
216	A	266	ARG	1	0.833	0.900	39.929	-7.865	-7.865	0.000	0.000	0.000	0.000
217	A	267	MET	0	-0.073	-0.023	38.298	-0.230	-0.230	0.000	0.000	0.000	0.000
218	A	268	LYS	1	0.800	0.893	36.677	-8.696	-8.696	0.000	0.000	0.000	0.000
219	A	269	GLY	0	0.000	0.018	42.225	-0.117	-0.117	0.000	0.000	0.000	0.000
220	A	270	PHE	0	0.005	0.011	39.814	-0.165	-0.165	0.000	0.000	0.000	0.000
221	A	271	LYS	1	0.877	0.936	43.105	-6.897	-6.897	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:51:GLU)