FMO DATABASE

FMODB ID: 1NNJZ

Calculation Name: 3QV0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QV0

Chain ID: A

ChEMBL ID:

UniProt ID: P40513

Base Structure: X-ray

Registration Date: 2023-09-21

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1928167.312678
FMO2-HF: Nuclear repulsion	1854032.305312
FMO2-HF: Total energy	-74135.007366
FMO2-MP2: Total energy	-74354.483846

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:49:GLU)

Summations of interaction energy for fragment #1(A:49: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.
52.971	52.539	16.011	-7.656	-7.926	0.071

Interaction energy analysis for fragmet #1(A:49:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.917 / q_NPA : -0.967

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	51	GLN	0	0.002	0.001	1.703	-37.189	-39.834	15.713	-6.867	-6.202	0.069
4	A	52	ARG	1	1.002	1.003	2.725	-50.424	-48.666	0.295	-0.680	-1.374	0.002
5	A	53	VAL	0	-0.017	0.000	3.525	-5.929	-5.474	0.003	-0.109	-0.350	0.000
6	A	54	GLY	0	0.039	0.015	5.984	-3.740	-3.740	0.000	0.000	0.000	0.000
7	A	55	ASP	-1	-0.914	-0.967	7.287	33.964	33.964	0.000	0.000	0.000	0.000
8	A	56	ILE	0	-0.031	-0.010	7.056	-2.739	-2.739	0.000	0.000	0.000	0.000
9	A	57	LEU	0	0.046	0.029	10.003	-2.246	-2.246	0.000	0.000	0.000	0.000
10	A	58	GLN	0	-0.037	-0.007	11.678	-3.210	-3.210	0.000	0.000	0.000	0.000
11	A	59	SER	0	-0.093	-0.056	13.272	-0.949	-0.949	0.000	0.000	0.000	0.000
12	A	60	GLU	-1	-0.821	-0.900	14.175	15.945	15.945	0.000	0.000	0.000	0.000
13	A	61	LEU	0	-0.067	-0.042	15.464	-1.029	-1.029	0.000	0.000	0.000	0.000
14	A	62	LYS	1	0.806	0.902	16.598	-18.489	-18.489	0.000	0.000	0.000	0.000
15	A	63	ILE	0	0.043	0.014	18.169	-0.581	-0.581	0.000	0.000	0.000	0.000
16	A	64	GLU	-1	-0.842	-0.922	19.862	12.618	12.618	0.000	0.000	0.000	0.000
17	A	65	LYS	1	0.814	0.909	20.347	-15.206	-15.206	0.000	0.000	0.000	0.000
18	A	66	GLU	-1	-0.999	-0.984	24.161	11.866	11.866	0.000	0.000	0.000	0.000
19	A	67	THR	0	-0.037	-0.039	26.180	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	68	LEU	0	0.048	0.024	24.843	-0.272	-0.272	0.000	0.000	0.000	0.000
21	A	69	PRO	0	0.001	0.015	26.977	-0.202	-0.202	0.000	0.000	0.000	0.000
22	A	70	GLU	-1	-0.941	-0.964	29.633	9.220	9.220	0.000	0.000	0.000	0.000
23	A	71	SER	0	-0.059	-0.032	32.991	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	72	THR	0	-0.019	-0.017	32.508	-0.384	-0.384	0.000	0.000	0.000	0.000
25	A	73	SER	0	-0.042	-0.034	35.060	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	74	LEU	0	0.028	0.009	34.157	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	75	ASP	-1	-0.890	-0.929	38.047	7.541	7.541	0.000	0.000	0.000	0.000
28	A	76	SER	0	0.048	0.009	40.251	-0.236	-0.236	0.000	0.000	0.000	0.000
29	A	77	PHE	0	-0.022	-0.009	34.595	-0.155	-0.155	0.000	0.000	0.000	0.000
30	A	78	ASN	0	-0.039	-0.022	40.470	-0.094	-0.094	0.000	0.000	0.000	0.000
31	A	79	ASP	-1	-0.899	-0.952	43.073	6.518	6.518	0.000	0.000	0.000	0.000
32	A	80	PHE	0	-0.016	-0.001	42.842	-0.183	-0.183	0.000	0.000	0.000	0.000
33	A	81	LEU	0	-0.002	-0.009	40.346	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	82	ASN	0	-0.019	-0.011	44.900	-0.195	-0.195	0.000	0.000	0.000	0.000
35	A	83	LYS	1	0.768	0.878	48.032	-6.284	-6.284	0.000	0.000	0.000	0.000
36	A	84	TYR	0	-0.050	-0.037	47.496	-0.203	-0.203	0.000	0.000	0.000	0.000
37	A	85	LYS	1	0.830	0.907	49.604	-5.722	-5.722	0.000	0.000	0.000	0.000
38	A	86	PHE	0	0.005	0.000	44.341	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	87	SER	0	-0.050	-0.019	43.872	0.005	0.005	0.000	0.000	0.000	0.000
40	A	88	LEU	0	0.000	-0.008	36.668	-0.058	-0.058	0.000	0.000	0.000	0.000
41	A	89	VAL	0	-0.044	-0.017	37.442	0.023	0.023	0.000	0.000	0.000	0.000
42	A	90	GLU	-1	-0.732	-0.827	31.827	9.537	9.537	0.000	0.000	0.000	0.000
43	A	91	THR	0	-0.086	-0.070	31.149	-0.147	-0.147	0.000	0.000	0.000	0.000
44	A	92	PRO	0	0.000	0.003	27.815	0.158	0.158	0.000	0.000	0.000	0.000
45	A	93	GLY	0	-0.080	-0.040	25.028	0.005	0.005	0.000	0.000	0.000	0.000
46	A	94	LYS	1	0.779	0.875	26.059	-8.790	-8.790	0.000	0.000	0.000	0.000
47	A	95	ASN	0	-0.019	-0.021	26.542	0.224	0.224	0.000	0.000	0.000	0.000
48	A	96	GLU	-1	-0.826	-0.886	28.824	8.321	8.321	0.000	0.000	0.000	0.000
49	A	97	ALA	0	0.023	0.020	32.606	0.137	0.137	0.000	0.000	0.000	0.000
50	A	98	GLU	-1	-0.801	-0.892	35.020	7.135	7.135	0.000	0.000	0.000	0.000
51	A	99	ILE	0	-0.026	-0.004	38.814	0.050	0.050	0.000	0.000	0.000	0.000
52	A	100	VAL	0	-0.019	-0.013	41.691	-0.134	-0.134	0.000	0.000	0.000	0.000
53	A	101	ARG	1	0.843	0.925	45.185	-6.114	-6.114	0.000	0.000	0.000	0.000
54	A	102	ARG	1	0.773	0.853	48.666	-5.788	-5.788	0.000	0.000	0.000	0.000
55	A	103	THR	0	-0.015	-0.021	52.356	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	104	GLU	-1	-0.879	-0.943	54.898	5.370	5.370	0.000	0.000	0.000	0.000
57	A	105	SER	0	-0.056	-0.043	58.099	-0.099	-0.099	0.000	0.000	0.000	0.000
58	A	106	GLY	0	-0.031	-0.013	57.503	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	107	GLU	-1	-0.769	-0.816	53.978	5.507	5.507	0.000	0.000	0.000	0.000
60	A	108	THR	0	-0.033	-0.030	48.866	0.037	0.037	0.000	0.000	0.000	0.000
61	A	109	VAL	0	-0.011	-0.001	47.606	0.015	0.015	0.000	0.000	0.000	0.000
62	A	110	HIS	1	0.814	0.892	43.971	-6.627	-6.627	0.000	0.000	0.000	0.000
63	A	111	VAL	0	0.035	0.015	41.155	-0.103	-0.103	0.000	0.000	0.000	0.000
64	A	112	PHE	0	0.017	0.010	37.871	0.090	0.090	0.000	0.000	0.000	0.000
65	A	113	PHE	0	0.041	0.007	34.380	-0.126	-0.126	0.000	0.000	0.000	0.000
66	A	114	ASP	-1	-0.792	-0.891	29.893	9.869	9.869	0.000	0.000	0.000	0.000
67	A	115	VAL	0	0.015	0.001	28.265	-0.027	-0.027	0.000	0.000	0.000	0.000
68	A	116	ALA	0	-0.003	0.005	25.921	0.114	0.114	0.000	0.000	0.000	0.000
69	A	117	GLN	0	-0.083	-0.030	27.651	0.054	0.054	0.000	0.000	0.000	0.000
70	A	118	ILE	0	-0.048	-0.029	30.291	-0.235	-0.235	0.000	0.000	0.000	0.000
71	A	119	ALA	0	-0.073	-0.064	25.442	-0.077	-0.077	0.000	0.000	0.000	0.000
72	A	150	PHE	0	-0.069	-0.052	35.758	0.001	0.001	0.000	0.000	0.000	0.000
73	A	151	ALA	0	0.002	0.021	34.456	0.199	0.199	0.000	0.000	0.000	0.000
74	A	152	ASN	0	-0.032	-0.019	35.957	-0.088	-0.088	0.000	0.000	0.000	0.000
75	A	153	VAL	0	-0.011	-0.008	37.159	0.162	0.162	0.000	0.000	0.000	0.000
76	A	154	ASN	0	-0.006	0.004	39.848	-0.310	-0.310	0.000	0.000	0.000	0.000
77	A	155	VAL	0	0.009	0.007	42.036	0.051	0.051	0.000	0.000	0.000	0.000
78	A	156	VAL	0	-0.007	-0.006	44.409	-0.126	-0.126	0.000	0.000	0.000	0.000
79	A	157	ILE	0	-0.003	0.001	47.079	0.015	0.015	0.000	0.000	0.000	0.000
80	A	158	SER	0	0.018	0.003	50.590	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	159	LYS	1	0.960	0.978	52.710	-5.262	-5.262	0.000	0.000	0.000	0.000
82	A	160	GLU	-1	-0.762	-0.819	54.516	5.676	5.676	0.000	0.000	0.000	0.000
83	A	161	SER	0	-0.008	-0.029	50.826	0.123	0.123	0.000	0.000	0.000	0.000
84	A	162	ALA	0	-0.017	-0.011	50.896	0.002	0.002	0.000	0.000	0.000	0.000
85	A	163	SER	0	-0.060	-0.055	51.969	0.076	0.076	0.000	0.000	0.000	0.000
86	A	164	GLU	-1	-0.885	-0.907	54.687	5.272	5.272	0.000	0.000	0.000	0.000
87	A	165	PRO	0	-0.051	-0.031	53.986	0.098	0.098	0.000	0.000	0.000	0.000
88	A	166	ALA	0	-0.028	-0.011	50.358	-0.037	-0.037	0.000	0.000	0.000	0.000
89	A	167	VAL	0	-0.039	-0.012	51.280	0.012	0.012	0.000	0.000	0.000	0.000
90	A	168	SER	0	-0.043	-0.017	45.207	0.075	0.075	0.000	0.000	0.000	0.000
91	A	169	PHE	0	0.030	-0.004	46.716	-0.151	-0.151	0.000	0.000	0.000	0.000
92	A	170	GLU	-1	-0.785	-0.866	40.855	7.454	7.454	0.000	0.000	0.000	0.000
93	A	171	LEU	0	-0.020	-0.008	42.811	-0.164	-0.164	0.000	0.000	0.000	0.000
94	A	172	LEU	0	0.031	0.014	39.845	0.214	0.214	0.000	0.000	0.000	0.000
95	A	173	MET	0	0.003	0.010	37.518	-0.192	-0.192	0.000	0.000	0.000	0.000
96	A	174	ASN	0	-0.002	-0.006	38.805	0.357	0.357	0.000	0.000	0.000	0.000
97	A	175	LEU	0	0.012	0.000	33.483	-0.076	-0.076	0.000	0.000	0.000	0.000
98	A	176	GLN	0	-0.047	-0.016	36.382	0.227	0.227	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.969	-0.992	39.195	6.703	6.703	0.000	0.000	0.000	0.000
100	A	178	GLY	0	0.020	0.024	41.351	-0.146	-0.146	0.000	0.000	0.000	0.000
101	A	179	SER	0	0.007	-0.004	42.602	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	180	PHE	0	-0.012	-0.025	41.809	0.170	0.170	0.000	0.000	0.000	0.000
103	A	181	TYR	0	0.007	0.010	44.183	-0.169	-0.169	0.000	0.000	0.000	0.000
104	A	182	VAL	0	-0.009	0.000	45.370	0.146	0.146	0.000	0.000	0.000	0.000
105	A	183	ASP	-1	-0.892	-0.921	44.157	6.634	6.634	0.000	0.000	0.000	0.000
106	A	184	SER	0	-0.055	-0.052	45.654	-0.133	-0.133	0.000	0.000	0.000	0.000
107	A	185	ALA	0	0.013	0.001	47.829	0.059	0.059	0.000	0.000	0.000	0.000
108	A	186	THR	0	-0.033	-0.001	48.519	-0.072	-0.072	0.000	0.000	0.000	0.000
109	A	187	PRO	0	-0.022	-0.002	50.392	0.060	0.060	0.000	0.000	0.000	0.000
110	A	188	TYR	0	0.079	0.037	45.509	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	189	PRO	0	-0.012	-0.023	51.249	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	190	SER	0	0.011	0.007	51.102	-0.044	-0.044	0.000	0.000	0.000	0.000
113	A	191	VAL	0	0.056	0.019	47.317	0.079	0.079	0.000	0.000	0.000	0.000
114	A	192	ASP	-1	-0.885	-0.919	46.284	6.737	6.737	0.000	0.000	0.000	0.000
115	A	193	ALA	0	-0.003	-0.007	45.955	0.142	0.142	0.000	0.000	0.000	0.000
116	A	194	ALA	0	-0.020	-0.007	46.297	0.078	0.078	0.000	0.000	0.000	0.000
117	A	195	LEU	0	0.007	0.013	42.429	0.093	0.093	0.000	0.000	0.000	0.000
118	A	196	ASN	0	-0.057	-0.024	41.346	0.359	0.359	0.000	0.000	0.000	0.000
119	A	197	GLN	0	0.039	0.012	35.928	0.139	0.139	0.000	0.000	0.000	0.000
120	A	198	SER	0	-0.066	-0.032	37.709	0.165	0.165	0.000	0.000	0.000	0.000
121	A	199	ALA	0	0.038	0.007	37.901	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	200	GLU	-1	-0.899	-0.957	39.480	6.962	6.962	0.000	0.000	0.000	0.000
123	A	201	ALA	0	-0.031	0.009	42.642	-0.177	-0.177	0.000	0.000	0.000	0.000
124	A	202	GLU	-1	-0.762	-0.854	38.536	7.342	7.342	0.000	0.000	0.000	0.000
125	A	203	ILE	0	0.018	0.013	40.575	-0.109	-0.109	0.000	0.000	0.000	0.000
126	A	204	THR	0	-0.091	-0.062	43.302	-0.207	-0.207	0.000	0.000	0.000	0.000
127	A	205	ARG	1	0.727	0.822	40.581	-7.284	-7.284	0.000	0.000	0.000	0.000
128	A	206	GLU	-1	-0.965	-0.986	39.983	7.247	7.247	0.000	0.000	0.000	0.000
129	A	207	LEU	0	-0.066	-0.034	44.495	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	208	VAL	0	-0.066	-0.015	47.902	-0.178	-0.178	0.000	0.000	0.000	0.000
131	A	209	TYR	0	-0.024	-0.013	49.078	0.042	0.042	0.000	0.000	0.000	0.000
132	A	210	HIS	1	0.871	0.918	46.570	-6.379	-6.379	0.000	0.000	0.000	0.000
133	A	211	GLY	0	0.063	0.041	50.163	0.014	0.014	0.000	0.000	0.000	0.000
134	A	212	PRO	0	-0.075	-0.036	51.932	0.057	0.057	0.000	0.000	0.000	0.000
135	A	213	PRO	0	0.050	0.013	49.662	0.050	0.050	0.000	0.000	0.000	0.000
136	A	214	PHE	0	0.058	0.037	49.938	-0.137	-0.137	0.000	0.000	0.000	0.000
137	A	215	SER	0	0.031	0.004	51.154	-0.062	-0.062	0.000	0.000	0.000	0.000
138	A	216	ASN	0	-0.100	-0.047	52.857	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	217	LEU	0	-0.049	-0.009	54.264	-0.114	-0.114	0.000	0.000	0.000	0.000
140	A	218	ASP	-1	-0.883	-0.952	57.251	4.893	4.893	0.000	0.000	0.000	0.000
141	A	219	GLU	-1	-0.906	-0.954	58.609	5.124	5.124	0.000	0.000	0.000	0.000
142	A	220	GLU	-1	-0.898	-0.939	59.022	4.947	4.947	0.000	0.000	0.000	0.000
143	A	221	LEU	0	-0.072	-0.018	57.894	0.038	0.038	0.000	0.000	0.000	0.000
144	A	222	GLN	0	-0.042	-0.025	54.147	0.159	0.159	0.000	0.000	0.000	0.000
145	A	223	GLU	-1	-0.852	-0.928	55.375	5.260	5.260	0.000	0.000	0.000	0.000
146	A	224	SER	0	-0.077	-0.058	56.831	0.056	0.056	0.000	0.000	0.000	0.000
147	A	225	LEU	0	-0.067	-0.036	54.091	0.038	0.038	0.000	0.000	0.000	0.000
148	A	226	GLU	-1	-0.883	-0.949	50.998	5.969	5.969	0.000	0.000	0.000	0.000
149	A	227	ALA	0	0.045	0.026	53.132	0.068	0.068	0.000	0.000	0.000	0.000
150	A	228	TYR	0	-0.104	-0.065	53.666	0.018	0.018	0.000	0.000	0.000	0.000
151	A	229	LEU	0	0.030	0.011	49.078	0.044	0.044	0.000	0.000	0.000	0.000
152	A	230	GLU	-1	-0.919	-0.946	51.148	5.765	5.765	0.000	0.000	0.000	0.000
153	A	231	SER	0	-0.101	-0.052	52.279	0.009	0.009	0.000	0.000	0.000	0.000
154	A	232	ARG	1	0.787	0.853	51.302	-5.519	-5.519	0.000	0.000	0.000	0.000
155	A	233	GLY	0	-0.025	-0.008	49.258	0.074	0.074	0.000	0.000	0.000	0.000
156	A	234	VAL	0	-0.026	-0.003	46.110	0.140	0.140	0.000	0.000	0.000	0.000
157	A	235	ASN	0	0.046	0.011	47.175	0.021	0.021	0.000	0.000	0.000	0.000
158	A	236	GLU	-1	-0.830	-0.927	45.442	6.401	6.401	0.000	0.000	0.000	0.000
159	A	237	GLU	-1	-0.813	-0.848	44.210	6.448	6.448	0.000	0.000	0.000	0.000
160	A	238	LEU	0	-0.008	0.009	42.832	0.175	0.175	0.000	0.000	0.000	0.000
161	A	239	ALA	0	0.054	0.023	41.045	0.194	0.194	0.000	0.000	0.000	0.000
162	A	240	SER	0	-0.041	-0.023	39.513	0.238	0.238	0.000	0.000	0.000	0.000
163	A	241	PHE	0	-0.016	-0.011	38.750	0.230	0.230	0.000	0.000	0.000	0.000
164	A	242	ILE	0	0.015	0.004	36.770	0.210	0.210	0.000	0.000	0.000	0.000
165	A	243	SER	0	-0.003	0.006	35.128	0.290	0.290	0.000	0.000	0.000	0.000
166	A	244	ALA	0	0.035	0.015	33.820	0.280	0.280	0.000	0.000	0.000	0.000
167	A	245	TYR	0	-0.071	-0.065	33.579	0.224	0.224	0.000	0.000	0.000	0.000
168	A	246	SER	0	0.001	-0.022	31.316	0.277	0.277	0.000	0.000	0.000	0.000
169	A	247	GLU	-1	-0.888	-0.919	29.344	9.763	9.763	0.000	0.000	0.000	0.000
170	A	248	PHE	0	-0.004	-0.004	28.518	0.405	0.405	0.000	0.000	0.000	0.000
171	A	249	LYS	1	0.777	0.890	28.732	-9.587	-9.587	0.000	0.000	0.000	0.000
172	A	250	GLU	-1	-0.858	-0.890	23.905	12.260	12.260	0.000	0.000	0.000	0.000
173	A	251	ASN	0	0.061	0.027	23.710	0.263	0.263	0.000	0.000	0.000	0.000
174	A	252	ASN	0	-0.042	-0.032	23.554	0.694	0.694	0.000	0.000	0.000	0.000
175	A	253	GLU	-1	-0.777	-0.870	23.734	11.703	11.703	0.000	0.000	0.000	0.000
176	A	254	TYR	0	-0.031	-0.023	16.450	1.048	1.048	0.000	0.000	0.000	0.000
177	A	255	ILE	0	0.020	0.004	19.074	1.106	1.106	0.000	0.000	0.000	0.000
178	A	256	SER	0	-0.055	-0.045	19.708	0.679	0.679	0.000	0.000	0.000	0.000
179	A	257	TRP	0	-0.034	-0.026	13.318	0.791	0.791	0.000	0.000	0.000	0.000
180	A	258	LEU	0	0.029	0.017	14.463	1.274	1.274	0.000	0.000	0.000	0.000
181	A	259	GLU	-1	-0.815	-0.893	15.032	17.896	17.896	0.000	0.000	0.000	0.000
182	A	260	LYS	1	0.891	0.943	16.972	-13.145	-13.145	0.000	0.000	0.000	0.000
183	A	261	MET	0	0.012	0.012	10.864	0.901	0.901	0.000	0.000	0.000	0.000
184	A	262	LYS	1	0.857	0.918	11.826	-16.872	-16.872	0.000	0.000	0.000	0.000
185	A	263	LYS	1	0.864	0.930	11.805	-14.520	-14.520	0.000	0.000	0.000	0.000
186	A	264	PHE	0	-0.042	-0.002	9.656	-0.040	-0.040	0.000	0.000	0.000	0.000
187	A	265	PHE	0	-0.003	-0.015	6.311	1.468	1.468	0.000	0.000	0.000	0.000
188	A	266	HIS	0	-0.050	-0.005	7.539	3.670	3.670	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:49:GLU)