FMO DATABASE

FMODB ID: VQQ21

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1923389.303361
FMO2-HF: Nuclear repulsion	1849254.784166
FMO2-HF: Total energy	-74134.519195
FMO2-MP2: Total energy	-74354.042749

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.
59.142	58.607	16.298	-7.602	-8.16	0.061

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 : -0.934 / q_NPA : -0.969

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	0.012	-0.002	1.697	-36.417	-38.900	15.823	-7.004	-6.336	0.061
4	A	52	ARG	1	0.990	1.004	2.699	-46.199	-44.706	0.473	-0.493	-1.473	0.000
5	A	53	VAL	0	-0.015	-0.003	3.858	-5.185	-4.730	0.002	-0.105	-0.351	0.000
6	A	54	GLY	0	0.037	0.016	6.177	-3.343	-3.343	0.000	0.000	0.000	0.000
7	A	55	ASP	-1	-0.935	-0.969	7.384	33.976	33.976	0.000	0.000	0.000	0.000
8	A	56	ILE	0	-0.030	-0.017	7.553	-2.539	-2.539	0.000	0.000	0.000	0.000
9	A	57	LEU	0	0.042	0.024	10.199	-1.986	-1.986	0.000	0.000	0.000	0.000
10	A	58	GLN	0	-0.047	-0.019	11.879	-3.050	-3.050	0.000	0.000	0.000	0.000
11	A	59	SER	0	-0.087	-0.056	13.223	-1.000	-1.000	0.000	0.000	0.000	0.000
12	A	60	GLU	-1	-0.869	-0.938	14.351	15.876	15.876	0.000	0.000	0.000	0.000
13	A	61	LEU	0	-0.039	-0.023	15.570	-1.003	-1.003	0.000	0.000	0.000	0.000
14	A	62	LYS	1	0.835	0.911	17.202	-17.979	-17.979	0.000	0.000	0.000	0.000
15	A	63	ILE	0	0.028	0.016	18.355	-0.568	-0.568	0.000	0.000	0.000	0.000
16	A	64	GLU	-1	-0.850	-0.921	19.955	12.623	12.623	0.000	0.000	0.000	0.000
17	A	65	LYS	1	0.827	0.911	20.509	-14.844	-14.844	0.000	0.000	0.000	0.000
18	A	66	GLU	-1	-1.000	-0.988	24.304	11.458	11.458	0.000	0.000	0.000	0.000
19	A	67	THR	0	-0.027	-0.008	26.253	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	68	LEU	0	0.041	0.004	25.633	-0.303	-0.303	0.000	0.000	0.000	0.000
21	A	69	PRO	0	-0.012	0.005	27.494	-0.210	-0.210	0.000	0.000	0.000	0.000
22	A	70	GLU	-1	-0.937	-0.955	30.298	9.069	9.069	0.000	0.000	0.000	0.000
23	A	71	SER	0	-0.049	-0.022	33.545	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	72	THR	0	-0.035	-0.028	32.764	-0.384	-0.384	0.000	0.000	0.000	0.000
25	A	73	SER	0	-0.025	-0.026	35.279	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	74	LEU	0	0.013	0.000	34.696	-0.085	-0.085	0.000	0.000	0.000	0.000
27	A	75	ASP	-1	-0.902	-0.946	38.374	7.418	7.418	0.000	0.000	0.000	0.000
28	A	76	SER	0	0.078	0.037	40.397	-0.239	-0.239	0.000	0.000	0.000	0.000
29	A	77	PHE	0	-0.026	-0.010	34.905	-0.147	-0.147	0.000	0.000	0.000	0.000
30	A	78	ASN	0	-0.048	-0.031	40.769	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	79	ASP	-1	-0.900	-0.948	43.381	6.494	6.494	0.000	0.000	0.000	0.000
32	A	80	PHE	0	-0.010	0.001	43.093	-0.180	-0.180	0.000	0.000	0.000	0.000
33	A	81	LEU	0	-0.006	-0.014	40.501	-0.145	-0.145	0.000	0.000	0.000	0.000
34	A	82	ASN	0	-0.007	0.001	45.118	-0.166	-0.166	0.000	0.000	0.000	0.000
35	A	83	LYS	1	0.781	0.895	48.115	-6.226	-6.226	0.000	0.000	0.000	0.000
36	A	84	TYR	0	-0.077	-0.057	47.831	-0.207	-0.207	0.000	0.000	0.000	0.000
37	A	85	LYS	1	0.863	0.927	49.511	-5.703	-5.703	0.000	0.000	0.000	0.000
38	A	86	PHE	0	-0.007	-0.009	44.403	-0.035	-0.035	0.000	0.000	0.000	0.000
39	A	87	SER	0	-0.051	-0.017	44.002	0.016	0.016	0.000	0.000	0.000	0.000
40	A	88	LEU	0	-0.005	-0.001	36.682	-0.049	-0.049	0.000	0.000	0.000	0.000
41	A	89	VAL	0	-0.040	-0.027	37.841	0.009	0.009	0.000	0.000	0.000	0.000
42	A	90	GLU	-1	-0.763	-0.847	32.105	9.370	9.370	0.000	0.000	0.000	0.000
43	A	91	THR	0	-0.026	-0.018	31.398	-0.054	-0.054	0.000	0.000	0.000	0.000
44	A	92	PRO	0	-0.004	-0.013	28.492	0.189	0.189	0.000	0.000	0.000	0.000
45	A	93	GLY	0	-0.071	-0.038	25.472	0.052	0.052	0.000	0.000	0.000	0.000
46	A	94	LYS	1	0.877	0.942	26.232	-8.830	-8.830	0.000	0.000	0.000	0.000
47	A	95	ASN	0	0.001	-0.011	26.699	0.278	0.278	0.000	0.000	0.000	0.000
48	A	96	GLU	-1	-0.934	-0.957	29.176	8.194	8.194	0.000	0.000	0.000	0.000
49	A	97	ALA	0	-0.007	0.006	32.983	0.109	0.109	0.000	0.000	0.000	0.000
50	A	98	GLU	-1	-0.789	-0.894	35.175	7.148	7.148	0.000	0.000	0.000	0.000
51	A	99	ILE	0	-0.030	0.003	38.866	0.038	0.038	0.000	0.000	0.000	0.000
52	A	100	VAL	0	-0.009	-0.010	41.840	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	101	ARG	1	0.871	0.947	45.289	-6.093	-6.093	0.000	0.000	0.000	0.000
54	A	102	ARG	1	0.834	0.885	48.765	-5.737	-5.737	0.000	0.000	0.000	0.000
55	A	103	THR	0	-0.043	-0.026	52.421	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	104	GLU	-1	-0.887	-0.969	54.888	5.311	5.311	0.000	0.000	0.000	0.000
57	A	105	SER	0	-0.063	-0.041	58.077	-0.088	-0.088	0.000	0.000	0.000	0.000
58	A	106	GLY	0	-0.053	-0.018	57.434	-0.051	-0.051	0.000	0.000	0.000	0.000
59	A	107	GLU	-1	-0.783	-0.846	54.107	5.485	5.485	0.000	0.000	0.000	0.000
60	A	108	THR	0	-0.048	-0.022	48.958	0.041	0.041	0.000	0.000	0.000	0.000
61	A	109	VAL	0	-0.004	-0.005	47.392	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	110	HIS	1	0.825	0.895	43.803	-6.641	-6.641	0.000	0.000	0.000	0.000
63	A	111	VAL	0	0.034	0.015	41.195	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	112	PHE	0	0.014	0.006	38.159	0.065	0.065	0.000	0.000	0.000	0.000
65	A	113	PHE	0	0.031	0.005	34.794	-0.129	-0.129	0.000	0.000	0.000	0.000
66	A	114	ASP	-1	-0.778	-0.888	30.073	9.741	9.741	0.000	0.000	0.000	0.000
67	A	115	VAL	0	0.012	-0.006	28.559	0.000	0.000	0.000	0.000	0.000	0.000
68	A	116	ALA	0	-0.016	0.000	26.062	0.137	0.137	0.000	0.000	0.000	0.000
69	A	117	GLN	0	-0.063	-0.017	27.754	0.024	0.024	0.000	0.000	0.000	0.000
70	A	118	ILE	0	-0.069	-0.031	30.275	-0.124	-0.124	0.000	0.000	0.000	0.000
71	A	119	ALA	0	-0.059	-0.035	25.782	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	150	PHE	0	-0.077	-0.054	35.986	0.016	0.016	0.000	0.000	0.000	0.000
73	A	151	ALA	0	0.008	0.022	35.097	0.188	0.188	0.000	0.000	0.000	0.000
74	A	152	ASN	0	0.013	0.001	36.073	-0.083	-0.083	0.000	0.000	0.000	0.000
75	A	153	VAL	0	-0.023	-0.010	37.418	0.147	0.147	0.000	0.000	0.000	0.000
76	A	154	ASN	0	0.020	0.017	40.083	-0.310	-0.310	0.000	0.000	0.000	0.000
77	A	155	VAL	0	0.016	0.007	42.131	0.048	0.048	0.000	0.000	0.000	0.000
78	A	156	VAL	0	-0.006	0.006	44.524	-0.140	-0.140	0.000	0.000	0.000	0.000
79	A	157	ILE	0	-0.003	0.001	47.150	0.011	0.011	0.000	0.000	0.000	0.000
80	A	158	SER	0	-0.006	-0.022	50.665	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	159	LYS	1	0.980	0.981	52.847	-5.240	-5.240	0.000	0.000	0.000	0.000
82	A	160	GLU	-1	-0.786	-0.825	54.506	5.620	5.620	0.000	0.000	0.000	0.000
83	A	161	SER	0	-0.009	-0.034	51.149	0.107	0.107	0.000	0.000	0.000	0.000
84	A	162	ALA	0	-0.001	-0.011	51.119	0.026	0.026	0.000	0.000	0.000	0.000
85	A	163	SER	0	-0.095	-0.064	52.196	0.071	0.071	0.000	0.000	0.000	0.000
86	A	164	GLU	-1	-0.874	-0.903	54.726	5.219	5.219	0.000	0.000	0.000	0.000
87	A	165	PRO	0	-0.051	-0.036	54.434	0.088	0.088	0.000	0.000	0.000	0.000
88	A	166	ALA	0	-0.009	0.000	50.489	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	167	VAL	0	-0.038	-0.003	51.140	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	168	SER	0	-0.047	-0.025	45.333	0.085	0.085	0.000	0.000	0.000	0.000
91	A	169	PHE	0	0.027	-0.005	47.401	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	170	GLU	-1	-0.845	-0.903	41.464	7.340	7.340	0.000	0.000	0.000	0.000
93	A	171	LEU	0	-0.009	-0.015	43.117	-0.146	-0.146	0.000	0.000	0.000	0.000
94	A	172	LEU	0	0.018	0.014	39.792	0.214	0.214	0.000	0.000	0.000	0.000
95	A	173	MET	0	-0.006	0.002	38.038	-0.191	-0.191	0.000	0.000	0.000	0.000
96	A	174	ASN	0	-0.011	-0.014	39.188	0.342	0.342	0.000	0.000	0.000	0.000
97	A	175	LEU	0	0.038	0.009	33.761	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	176	GLN	0	-0.038	-0.017	36.319	0.175	0.175	0.000	0.000	0.000	0.000
99	A	177	GLU	-1	-0.993	-1.001	39.261	6.589	6.589	0.000	0.000	0.000	0.000
100	A	178	GLY	0	0.012	0.022	41.507	-0.101	-0.101	0.000	0.000	0.000	0.000
101	A	179	SER	0	0.013	0.001	42.667	-0.122	-0.122	0.000	0.000	0.000	0.000
102	A	180	PHE	0	0.011	-0.012	42.205	0.182	0.182	0.000	0.000	0.000	0.000
103	A	181	TYR	0	-0.013	-0.002	44.323	-0.161	-0.161	0.000	0.000	0.000	0.000
104	A	182	VAL	0	0.006	0.002	45.568	0.138	0.138	0.000	0.000	0.000	0.000
105	A	183	ASP	-1	-0.944	-0.951	43.765	6.659	6.659	0.000	0.000	0.000	0.000
106	A	184	SER	0	-0.045	-0.035	45.844	-0.121	-0.121	0.000	0.000	0.000	0.000
107	A	185	ALA	0	0.046	0.019	47.987	0.056	0.056	0.000	0.000	0.000	0.000
108	A	186	THR	0	-0.028	0.003	48.675	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	187	PRO	0	-0.033	-0.008	50.536	0.057	0.057	0.000	0.000	0.000	0.000
110	A	188	TYR	0	0.069	0.019	45.818	-0.037	-0.037	0.000	0.000	0.000	0.000
111	A	189	PRO	0	-0.020	-0.021	51.571	-0.070	-0.070	0.000	0.000	0.000	0.000
112	A	190	SER	0	0.023	0.010	51.118	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	191	VAL	0	0.059	0.030	47.071	0.074	0.074	0.000	0.000	0.000	0.000
114	A	192	ASP	-1	-0.885	-0.926	46.309	6.707	6.707	0.000	0.000	0.000	0.000
115	A	193	ALA	0	0.005	-0.001	45.994	0.138	0.138	0.000	0.000	0.000	0.000
116	A	194	ALA	0	-0.027	-0.015	46.335	0.081	0.081	0.000	0.000	0.000	0.000
117	A	195	LEU	0	0.009	0.008	42.379	0.091	0.091	0.000	0.000	0.000	0.000
118	A	196	ASN	0	-0.065	-0.021	41.415	0.364	0.364	0.000	0.000	0.000	0.000
119	A	197	GLN	0	0.035	0.008	35.921	0.137	0.137	0.000	0.000	0.000	0.000
120	A	198	SER	0	-0.073	-0.030	37.837	0.147	0.147	0.000	0.000	0.000	0.000
121	A	199	ALA	0	0.038	0.005	37.756	-0.036	-0.036	0.000	0.000	0.000	0.000
122	A	200	GLU	-1	-0.908	-0.966	39.315	6.891	6.891	0.000	0.000	0.000	0.000
123	A	201	ALA	0	-0.027	0.006	42.424	-0.152	-0.152	0.000	0.000	0.000	0.000
124	A	202	GLU	-1	-0.760	-0.861	38.413	7.309	7.309	0.000	0.000	0.000	0.000
125	A	203	ILE	0	0.015	0.017	40.755	-0.102	-0.102	0.000	0.000	0.000	0.000
126	A	204	THR	0	-0.089	-0.061	43.250	-0.194	-0.194	0.000	0.000	0.000	0.000
127	A	205	ARG	1	0.742	0.840	40.435	-7.285	-7.285	0.000	0.000	0.000	0.000
128	A	206	GLU	-1	-0.948	-0.975	39.773	7.219	7.219	0.000	0.000	0.000	0.000
129	A	207	LEU	0	-0.079	-0.034	44.481	-0.116	-0.116	0.000	0.000	0.000	0.000
130	A	208	VAL	0	-0.065	-0.014	47.860	-0.175	-0.175	0.000	0.000	0.000	0.000
131	A	209	TYR	0	-0.025	-0.016	49.295	0.053	0.053	0.000	0.000	0.000	0.000
132	A	210	HIS	1	0.881	0.926	46.615	-6.387	-6.387	0.000	0.000	0.000	0.000
133	A	211	GLY	0	0.029	0.024	50.164	0.010	0.010	0.000	0.000	0.000	0.000
134	A	212	PRO	0	-0.063	-0.030	51.701	0.067	0.067	0.000	0.000	0.000	0.000
135	A	213	PRO	0	0.049	0.014	50.313	0.053	0.053	0.000	0.000	0.000	0.000
136	A	214	PHE	0	0.078	0.040	50.367	-0.131	-0.131	0.000	0.000	0.000	0.000
137	A	215	SER	0	0.044	0.017	51.500	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	216	ASN	0	-0.109	-0.065	53.191	-0.043	-0.043	0.000	0.000	0.000	0.000
139	A	217	LEU	0	-0.064	-0.005	54.457	-0.121	-0.121	0.000	0.000	0.000	0.000
140	A	218	ASP	-1	-0.885	-0.945	57.466	4.852	4.852	0.000	0.000	0.000	0.000
141	A	219	GLU	-1	-0.903	-0.959	58.669	5.125	5.125	0.000	0.000	0.000	0.000
142	A	220	GLU	-1	-0.892	-0.933	59.186	4.918	4.918	0.000	0.000	0.000	0.000
143	A	221	LEU	0	-0.070	-0.026	57.910	0.025	0.025	0.000	0.000	0.000	0.000
144	A	222	GLN	0	-0.053	-0.037	54.489	0.146	0.146	0.000	0.000	0.000	0.000
145	A	223	GLU	-1	-0.847	-0.923	55.501	5.204	5.204	0.000	0.000	0.000	0.000
146	A	224	SER	0	-0.068	-0.047	57.173	0.056	0.056	0.000	0.000	0.000	0.000
147	A	225	LEU	0	-0.075	-0.042	54.126	0.038	0.038	0.000	0.000	0.000	0.000
148	A	226	GLU	-1	-0.877	-0.942	51.673	5.880	5.880	0.000	0.000	0.000	0.000
149	A	227	ALA	0	0.037	0.020	53.475	0.065	0.065	0.000	0.000	0.000	0.000
150	A	228	TYR	0	-0.094	-0.056	53.758	0.016	0.016	0.000	0.000	0.000	0.000
151	A	229	LEU	0	0.034	0.014	49.305	0.038	0.038	0.000	0.000	0.000	0.000
152	A	230	GLU	-1	-0.915	-0.933	51.565	5.713	5.713	0.000	0.000	0.000	0.000
153	A	231	SER	0	-0.113	-0.059	52.778	0.007	0.007	0.000	0.000	0.000	0.000
154	A	232	ARG	1	0.784	0.867	51.737	-5.477	-5.477	0.000	0.000	0.000	0.000
155	A	233	GLY	0	-0.042	-0.016	50.058	0.099	0.099	0.000	0.000	0.000	0.000
156	A	234	VAL	0	-0.018	0.001	46.299	0.156	0.156	0.000	0.000	0.000	0.000
157	A	235	ASN	0	0.042	0.002	47.352	0.019	0.019	0.000	0.000	0.000	0.000
158	A	236	GLU	-1	-0.831	-0.925	45.940	6.321	6.321	0.000	0.000	0.000	0.000
159	A	237	GLU	-1	-0.802	-0.856	44.699	6.367	6.367	0.000	0.000	0.000	0.000
160	A	238	LEU	0	-0.015	0.005	42.919	0.164	0.164	0.000	0.000	0.000	0.000
161	A	239	ALA	0	0.055	0.030	41.450	0.195	0.195	0.000	0.000	0.000	0.000
162	A	240	SER	0	-0.034	-0.021	39.946	0.224	0.224	0.000	0.000	0.000	0.000
163	A	241	PHE	0	-0.004	-0.006	38.871	0.220	0.220	0.000	0.000	0.000	0.000
164	A	242	ILE	0	0.014	0.011	37.024	0.217	0.217	0.000	0.000	0.000	0.000
165	A	243	SER	0	-0.001	0.008	35.452	0.281	0.281	0.000	0.000	0.000	0.000
166	A	244	ALA	0	0.043	0.022	34.144	0.271	0.271	0.000	0.000	0.000	0.000
167	A	245	TYR	0	-0.082	-0.077	33.870	0.246	0.246	0.000	0.000	0.000	0.000
168	A	246	SER	0	-0.015	-0.036	31.778	0.273	0.273	0.000	0.000	0.000	0.000
169	A	247	GLU	-1	-0.878	-0.922	29.693	9.691	9.691	0.000	0.000	0.000	0.000
170	A	248	PHE	0	0.003	0.000	28.848	0.393	0.393	0.000	0.000	0.000	0.000
171	A	249	LYS	1	0.778	0.883	28.922	-9.457	-9.457	0.000	0.000	0.000	0.000
172	A	250	GLU	-1	-0.850	-0.911	24.331	12.048	12.048	0.000	0.000	0.000	0.000
173	A	251	ASN	0	0.042	0.027	23.919	0.381	0.381	0.000	0.000	0.000	0.000
174	A	252	ASN	0	-0.049	-0.043	23.926	0.680	0.680	0.000	0.000	0.000	0.000
175	A	253	GLU	-1	-0.804	-0.885	24.159	11.504	11.504	0.000	0.000	0.000	0.000
176	A	254	TYR	0	-0.004	0.000	16.938	1.059	1.059	0.000	0.000	0.000	0.000
177	A	255	ILE	0	0.036	0.014	19.464	1.057	1.057	0.000	0.000	0.000	0.000
178	A	256	SER	0	-0.063	-0.041	19.910	0.695	0.695	0.000	0.000	0.000	0.000
179	A	257	TRP	0	-0.022	-0.013	13.584	0.852	0.852	0.000	0.000	0.000	0.000
180	A	258	LEU	0	0.034	0.024	14.823	1.242	1.242	0.000	0.000	0.000	0.000
181	A	259	GLU	-1	-0.858	-0.916	15.242	17.471	17.471	0.000	0.000	0.000	0.000
182	A	260	LYS	1	0.890	0.937	16.466	-12.783	-12.783	0.000	0.000	0.000	0.000
183	A	261	MET	0	0.017	0.017	11.028	0.811	0.811	0.000	0.000	0.000	0.000
184	A	262	LYS	1	0.875	0.932	11.876	-16.767	-16.767	0.000	0.000	0.000	0.000
185	A	263	LYS	1	0.881	0.930	11.783	-14.234	-14.234	0.000	0.000	0.000	0.000
186	A	264	PHE	0	-0.047	-0.004	9.472	0.199	0.199	0.000	0.000	0.000	0.000
187	A	265	PHE	0	-0.004	-0.013	6.221	1.479	1.479	0.000	0.000	0.000	0.000
188	A	266	HIS	0	-0.045	0.002	7.374	3.627	3.627	0.000	0.000	0.000	0.000

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