FMO DATABASE

FMODB ID: 8NJ4Y

Calculation Name: 1QQG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QQG

Chain ID: A

ChEMBL ID:

UniProt ID: P35568

Base Structure: X-ray

Registration Date: 2023-09-26

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	207
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2422733.478123
FMO2-HF: Nuclear repulsion	2339265.795013
FMO2-HF: Total energy	-83467.683111
FMO2-MP2: Total energy	-83710.000965

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:12:ASP)

Summations of interaction energy for fragment #1(A:12:ASP)

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.
-249.807	-243.182	17.916	-12.203	-12.336	0.106

Interaction energy analysis for fragmet #1(A:12:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.800 / q_NPA : -0.896

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	14	ARG	1	0.920	0.966	2.618	-62.323	-59.214	1.013	-1.777	-2.344	0.006
4	A	15	LYS	1	0.918	0.969	6.289	-26.346	-26.346	0.000	0.000	0.000	0.000
5	A	16	VAL	0	-0.028	-0.005	8.821	2.803	2.803	0.000	0.000	0.000	0.000
6	A	17	GLY	0	0.059	0.034	10.947	-2.117	-2.117	0.000	0.000	0.000	0.000
7	A	18	TYR	0	-0.022	-0.020	14.408	0.239	0.239	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.086	0.071	15.709	-0.446	-0.446	0.000	0.000	0.000	0.000
9	A	20	ARG	1	0.909	0.939	18.623	-12.883	-12.883	0.000	0.000	0.000	0.000
10	A	21	LYS	1	0.879	0.944	18.234	-15.988	-15.988	0.000	0.000	0.000	0.000
11	A	22	PRO	0	0.072	0.039	21.607	-0.550	-0.550	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.953	0.985	24.596	-10.992	-10.992	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.013	-0.020	24.352	-0.278	-0.278	0.000	0.000	0.000	0.000
14	A	25	MET	0	0.070	0.037	25.202	0.060	0.060	0.000	0.000	0.000	0.000
15	A	26	HIS	0	-0.014	0.004	22.540	0.541	0.541	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.951	0.992	20.129	-15.075	-15.075	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.832	0.918	16.512	-16.343	-16.343	0.000	0.000	0.000	0.000
18	A	29	PHE	0	0.030	0.012	10.403	-0.562	-0.562	0.000	0.000	0.000	0.000
19	A	30	PHE	0	0.055	0.016	11.977	0.950	0.950	0.000	0.000	0.000	0.000
20	A	31	VAL	0	-0.002	-0.015	5.795	0.061	0.061	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.003	0.005	7.570	0.102	0.102	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.803	0.875	1.741	-107.940	-107.941	16.484	-8.953	-7.530	0.110
23	A	34	ALA	0	0.033	0.005	2.959	-9.608	-8.435	0.113	-0.455	-0.832	0.000
24	A	35	ALA	0	-0.009	-0.009	2.875	5.400	7.133	0.242	-0.861	-1.114	-0.010
25	A	36	SER	0	-0.010	-0.003	3.144	1.398	1.802	0.065	-0.125	-0.343	0.000
26	A	37	GLU	-1	-0.889	-0.944	5.135	28.118	28.172	-0.001	-0.004	-0.048	0.000
27	A	38	ALA	0	-0.035	-0.037	6.406	-1.779	-1.779	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.001	0.011	4.918	-1.236	-1.236	0.000	0.000	0.000	0.000
29	A	40	GLY	0	-0.011	0.009	5.924	1.360	1.360	0.000	0.000	0.000	0.000
30	A	41	PRO	0	0.065	0.031	5.764	3.714	3.714	0.000	0.000	0.000	0.000
31	A	42	ALA	0	0.038	0.028	6.000	5.526	5.526	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.810	0.895	4.136	-55.116	-54.963	0.000	-0.028	-0.125	0.000
33	A	44	LEU	0	0.023	0.031	7.165	3.969	3.969	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.759	-0.851	6.639	42.948	42.948	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.016	0.003	9.883	-0.917	-0.917	0.000	0.000	0.000	0.000
36	A	47	TYR	0	0.010	-0.020	7.395	-0.937	-0.937	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.870	-0.913	13.793	15.082	15.082	0.000	0.000	0.000	0.000
38	A	49	ASN	0	0.023	-0.015	16.242	-0.258	-0.258	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.795	-0.881	13.364	21.893	21.893	0.000	0.000	0.000	0.000
40	A	51	LYN	0	0.031	0.022	13.414	1.926	1.926	0.000	0.000	0.000	0.000
41	A	52	LYS	1	0.873	0.929	14.571	-16.669	-16.669	0.000	0.000	0.000	0.000
42	A	53	TRP	0	0.041	0.030	6.125	-2.532	-2.532	0.000	0.000	0.000	0.000
43	A	54	ARG	1	0.842	0.908	9.695	-17.856	-17.856	0.000	0.000	0.000	0.000
44	A	55	HIS	0	0.007	-0.023	11.482	1.719	1.719	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.929	0.980	7.583	-34.062	-34.062	0.000	0.000	0.000	0.000
46	A	57	SER	0	0.053	0.036	11.696	-0.873	-0.873	0.000	0.000	0.000	0.000
47	A	58	SER	0	-0.110	-0.071	13.639	-2.065	-2.065	0.000	0.000	0.000	0.000
48	A	59	ALA	0	0.065	0.053	12.168	2.075	2.075	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.019	0.001	9.186	-1.862	-1.862	0.000	0.000	0.000	0.000
50	A	61	LYS	1	0.841	0.894	12.117	-18.372	-18.372	0.000	0.000	0.000	0.000
51	A	62	ARG	1	0.779	0.844	13.644	-18.622	-18.622	0.000	0.000	0.000	0.000
52	A	63	SER	0	0.019	-0.003	8.881	1.711	1.711	0.000	0.000	0.000	0.000
53	A	64	ILE	0	0.006	0.004	11.413	-1.526	-1.526	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.060	0.031	10.576	1.898	1.898	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.024	0.005	9.708	-1.899	-1.899	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.879	-0.929	12.114	21.616	21.616	0.000	0.000	0.000	0.000
57	A	68	SER	0	-0.065	-0.037	14.398	-1.556	-1.556	0.000	0.000	0.000	0.000
58	A	69	CYS	0	-0.094	-0.048	15.263	-0.966	-0.966	0.000	0.000	0.000	0.000
59	A	70	PHE	0	0.017	0.003	17.824	0.046	0.046	0.000	0.000	0.000	0.000
60	A	71	ASN	0	-0.036	-0.038	20.504	-0.468	-0.468	0.000	0.000	0.000	0.000
61	A	72	ILE	0	0.030	0.015	15.820	0.444	0.444	0.000	0.000	0.000	0.000
62	A	73	ASN	0	0.029	0.020	20.235	-0.647	-0.647	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.897	0.972	22.544	-12.846	-12.846	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.776	0.851	24.175	-12.078	-12.078	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.015	-0.008	26.616	0.244	0.244	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.803	-0.882	28.993	10.592	10.592	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.078	-0.072	31.488	-0.043	-0.043	0.000	0.000	0.000	0.000
68	A	79	LYS	1	0.765	0.887	30.450	-10.309	-10.309	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.056	-0.041	26.517	0.492	0.492	0.000	0.000	0.000	0.000
70	A	81	LYS	1	1.032	1.004	28.677	-9.744	-9.744	0.000	0.000	0.000	0.000
71	A	82	HIS	0	0.007	0.017	24.734	-0.284	-0.284	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.007	0.019	23.016	0.735	0.735	0.000	0.000	0.000	0.000
73	A	84	VAL	0	0.022	0.025	18.028	-0.263	-0.263	0.000	0.000	0.000	0.000
74	A	85	ALA	0	-0.039	-0.024	20.023	0.378	0.378	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.025	0.018	14.453	0.050	0.050	0.000	0.000	0.000	0.000
76	A	87	TYR	0	-0.009	-0.021	19.121	-0.719	-0.719	0.000	0.000	0.000	0.000
77	A	88	THR	0	0.068	0.036	17.580	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	89	ARG	1	0.839	0.900	20.477	-13.743	-13.743	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.786	-0.892	21.951	12.579	12.579	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.814	-0.856	18.804	15.796	15.796	0.000	0.000	0.000	0.000
81	A	92	HIS	0	0.007	0.015	22.142	0.349	0.349	0.000	0.000	0.000	0.000
82	A	93	PHE	0	-0.020	-0.009	15.788	-0.049	-0.049	0.000	0.000	0.000	0.000
83	A	94	ALA	0	0.026	0.017	19.349	0.396	0.396	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.057	-0.029	15.861	0.105	0.105	0.000	0.000	0.000	0.000
85	A	96	ALA	0	-0.009	-0.017	19.558	-0.379	-0.379	0.000	0.000	0.000	0.000
86	A	97	ALA	0	-0.004	-0.002	20.681	0.439	0.439	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.911	-0.947	21.927	13.287	13.287	0.000	0.000	0.000	0.000
88	A	99	SER	0	0.001	-0.022	24.040	-0.552	-0.552	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.912	-0.969	24.262	11.916	11.916	0.000	0.000	0.000	0.000
90	A	101	ALA	0	0.024	0.020	23.341	0.366	0.366	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.857	-0.931	18.963	17.436	17.436	0.000	0.000	0.000	0.000
92	A	103	GLN	0	-0.020	-0.030	19.267	0.765	0.765	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.807	-0.901	20.081	15.017	15.017	0.000	0.000	0.000	0.000
94	A	105	SER	0	0.014	0.021	16.643	1.081	1.081	0.000	0.000	0.000	0.000
95	A	106	TRP	0	-0.009	-0.029	11.253	1.838	1.838	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.032	-0.010	15.482	0.846	0.846	0.000	0.000	0.000	0.000
97	A	108	GLN	0	0.019	0.001	16.715	0.530	0.530	0.000	0.000	0.000	0.000
98	A	109	ALA	0	-0.035	-0.007	11.474	0.623	0.623	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.033	-0.041	11.966	1.302	1.302	0.000	0.000	0.000	0.000
100	A	111	LEU	0	0.023	0.014	13.434	0.275	0.275	0.000	0.000	0.000	0.000
101	A	112	GLN	0	-0.050	-0.015	11.781	0.951	0.951	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.066	-0.033	6.806	0.978	0.978	0.000	0.000	0.000	0.000
103	A	114	HIS	0	-0.055	-0.002	10.658	0.072	0.072	0.000	0.000	0.000	0.000
104	A	159	ALA	0	-0.002	0.002	24.162	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	160	PHE	0	-0.015	-0.028	25.391	-0.569	-0.569	0.000	0.000	0.000	0.000
106	A	161	LYS	1	0.915	0.974	26.069	-9.547	-9.547	0.000	0.000	0.000	0.000
107	A	162	GLU	-1	-0.847	-0.901	27.238	11.444	11.444	0.000	0.000	0.000	0.000
108	A	163	VAL	0	-0.011	-0.002	25.746	-0.222	-0.222	0.000	0.000	0.000	0.000
109	A	164	TRP	0	0.070	0.041	27.367	0.277	0.277	0.000	0.000	0.000	0.000
110	A	165	GLN	0	0.035	0.016	26.456	0.136	0.136	0.000	0.000	0.000	0.000
111	A	166	VAL	0	-0.019	-0.013	29.385	-0.121	-0.121	0.000	0.000	0.000	0.000
112	A	167	ILE	0	-0.001	-0.008	32.960	0.062	0.062	0.000	0.000	0.000	0.000
113	A	168	LEU	0	0.013	0.009	35.481	-0.248	-0.248	0.000	0.000	0.000	0.000
114	A	169	LYS	1	0.916	0.960	38.020	-8.077	-8.077	0.000	0.000	0.000	0.000
115	A	170	PRO	0	0.021	0.009	41.303	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	171	LYS	1	0.910	0.966	44.256	-7.254	-7.254	0.000	0.000	0.000	0.000
117	A	172	GLY	0	0.044	0.017	45.535	0.119	0.119	0.000	0.000	0.000	0.000
118	A	173	LEU	0	-0.030	-0.023	44.694	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	174	GLY	0	0.018	0.026	42.736	0.109	0.109	0.000	0.000	0.000	0.000
120	A	175	GLN	0	0.010	0.000	43.639	0.117	0.117	0.000	0.000	0.000	0.000
121	A	176	THR	0	-0.008	-0.003	46.136	0.003	0.003	0.000	0.000	0.000	0.000
122	A	177	LYS	1	0.868	0.954	43.680	-6.844	-6.844	0.000	0.000	0.000	0.000
123	A	178	ASN	0	-0.017	-0.005	42.284	0.163	0.163	0.000	0.000	0.000	0.000
124	A	179	LEU	0	-0.049	-0.009	38.493	0.214	0.214	0.000	0.000	0.000	0.000
125	A	180	ILE	0	0.003	-0.010	39.310	-0.058	-0.058	0.000	0.000	0.000	0.000
126	A	181	GLY	0	0.013	0.011	36.215	0.150	0.150	0.000	0.000	0.000	0.000
127	A	182	ILE	0	-0.033	-0.024	29.711	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	183	TYR	0	0.028	0.020	31.871	0.092	0.092	0.000	0.000	0.000	0.000
129	A	184	ARG	1	0.807	0.897	23.991	-12.128	-12.128	0.000	0.000	0.000	0.000
130	A	185	LEU	0	-0.003	0.016	30.274	-0.169	-0.169	0.000	0.000	0.000	0.000
131	A	186	CYS	0	-0.032	-0.018	29.233	0.408	0.408	0.000	0.000	0.000	0.000
132	A	187	LEU	0	0.024	0.018	30.612	-0.322	-0.322	0.000	0.000	0.000	0.000
133	A	188	THR	0	0.024	0.024	30.396	0.223	0.223	0.000	0.000	0.000	0.000
134	A	189	SER	0	0.045	-0.002	32.234	-0.085	-0.085	0.000	0.000	0.000	0.000
135	A	190	LYS	1	1.001	1.001	34.148	-9.030	-9.030	0.000	0.000	0.000	0.000
136	A	191	THR	0	-0.048	-0.030	34.665	-0.223	-0.223	0.000	0.000	0.000	0.000
137	A	192	ILE	0	0.039	0.023	34.814	0.243	0.243	0.000	0.000	0.000	0.000
138	A	193	SER	0	-0.049	-0.008	32.456	-0.157	-0.157	0.000	0.000	0.000	0.000
139	A	194	PHE	0	0.052	0.023	33.217	0.232	0.232	0.000	0.000	0.000	0.000
140	A	195	VAL	0	0.049	0.026	28.603	-0.181	-0.181	0.000	0.000	0.000	0.000
141	A	196	LYS	1	0.931	0.969	30.845	-9.623	-9.623	0.000	0.000	0.000	0.000
142	A	197	LEU	0	-0.008	-0.010	26.028	0.250	0.250	0.000	0.000	0.000	0.000
143	A	198	ASN	0	-0.062	-0.056	25.864	-0.758	-0.758	0.000	0.000	0.000	0.000
144	A	199	SER	0	-0.050	-0.013	27.374	-0.105	-0.105	0.000	0.000	0.000	0.000
145	A	200	GLU	-1	-0.812	-0.903	25.211	12.676	12.676	0.000	0.000	0.000	0.000
146	A	201	ALA	0	-0.009	0.007	28.021	0.035	0.035	0.000	0.000	0.000	0.000
147	A	202	ALA	0	-0.028	-0.025	31.268	0.005	0.005	0.000	0.000	0.000	0.000
148	A	203	ALA	0	-0.033	0.000	33.335	-0.191	-0.191	0.000	0.000	0.000	0.000
149	A	204	VAL	0	0.006	-0.007	36.548	-0.214	-0.214	0.000	0.000	0.000	0.000
150	A	205	VAL	0	0.002	-0.009	35.430	0.264	0.264	0.000	0.000	0.000	0.000
151	A	206	LEU	0	0.005	0.007	37.871	-0.258	-0.258	0.000	0.000	0.000	0.000
152	A	207	GLN	0	0.041	0.012	38.774	0.278	0.278	0.000	0.000	0.000	0.000
153	A	208	LEU	0	0.044	0.010	37.200	-0.137	-0.137	0.000	0.000	0.000	0.000
154	A	209	MET	0	0.014	0.007	41.076	-0.139	-0.139	0.000	0.000	0.000	0.000
155	A	210	ASN	0	-0.046	-0.017	43.982	-0.101	-0.101	0.000	0.000	0.000	0.000
156	A	211	ILE	0	0.012	0.010	40.332	-0.107	-0.107	0.000	0.000	0.000	0.000
157	A	212	ARG	1	0.829	0.910	44.992	-6.275	-6.275	0.000	0.000	0.000	0.000
158	A	213	ARG	1	0.914	0.949	46.391	-6.569	-6.569	0.000	0.000	0.000	0.000
159	A	214	CYS	0	-0.042	0.000	41.141	0.032	0.032	0.000	0.000	0.000	0.000
160	A	215	GLY	0	0.039	0.013	43.280	-0.118	-0.118	0.000	0.000	0.000	0.000
161	A	216	HIS	0	-0.045	-0.032	40.958	0.151	0.151	0.000	0.000	0.000	0.000
162	A	217	SER	0	-0.001	-0.014	42.888	-0.217	-0.217	0.000	0.000	0.000	0.000
163	A	218	GLU	-1	-0.859	-0.906	42.919	7.180	7.180	0.000	0.000	0.000	0.000
164	A	219	ASN	0	-0.066	-0.026	37.475	-0.065	-0.065	0.000	0.000	0.000	0.000
165	A	220	PHE	0	-0.047	-0.035	38.671	0.217	0.217	0.000	0.000	0.000	0.000
166	A	221	PHE	0	0.086	0.019	37.574	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	222	PHE	0	-0.008	0.004	40.387	0.023	0.023	0.000	0.000	0.000	0.000
168	A	223	ILE	0	0.033	0.007	38.547	0.053	0.053	0.000	0.000	0.000	0.000
169	A	224	GLU	-1	-0.784	-0.860	43.050	6.359	6.359	0.000	0.000	0.000	0.000
170	A	225	VAL	0	0.011	0.000	43.614	0.030	0.030	0.000	0.000	0.000	0.000
171	A	226	GLY	0	0.029	-0.004	46.546	-0.170	-0.170	0.000	0.000	0.000	0.000
172	A	227	ARG	1	0.957	0.951	49.175	-5.633	-5.633	0.000	0.000	0.000	0.000
173	A	228	SER	0	-0.023	-0.008	47.826	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	229	ALA	0	-0.013	0.014	45.483	0.109	0.109	0.000	0.000	0.000	0.000
175	A	230	VAL	0	0.059	0.034	42.110	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	231	THR	0	-0.038	-0.015	43.310	0.007	0.007	0.000	0.000	0.000	0.000
177	A	232	GLY	0	0.010	0.002	46.190	-0.093	-0.093	0.000	0.000	0.000	0.000
178	A	233	PRO	0	-0.023	-0.017	48.268	0.110	0.110	0.000	0.000	0.000	0.000
179	A	234	GLY	0	0.039	0.014	48.928	-0.043	-0.043	0.000	0.000	0.000	0.000
180	A	235	GLU	-1	-0.875	-0.930	45.886	6.754	6.754	0.000	0.000	0.000	0.000
181	A	236	PHE	0	0.020	0.014	40.820	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	237	TRP	0	0.038	-0.010	42.371	0.153	0.153	0.000	0.000	0.000	0.000
183	A	238	MET	0	-0.049	-0.008	36.635	0.194	0.194	0.000	0.000	0.000	0.000
184	A	239	GLN	0	-0.013	-0.003	37.506	-0.221	-0.221	0.000	0.000	0.000	0.000
185	A	240	VAL	0	0.010	0.004	33.623	0.270	0.270	0.000	0.000	0.000	0.000
186	A	241	ASP	-1	-0.924	-0.963	30.228	10.317	10.317	0.000	0.000	0.000	0.000
187	A	242	ASP	-1	-0.728	-0.862	33.584	9.384	9.384	0.000	0.000	0.000	0.000
188	A	243	SER	0	0.053	0.005	36.122	0.121	0.121	0.000	0.000	0.000	0.000
189	A	244	VAL	0	-0.010	0.012	34.029	-0.076	-0.076	0.000	0.000	0.000	0.000
190	A	245	VAL	0	0.021	0.003	31.475	0.067	0.067	0.000	0.000	0.000	0.000
191	A	246	ALA	0	-0.011	-0.002	34.137	0.028	0.028	0.000	0.000	0.000	0.000
192	A	247	GLN	0	-0.045	-0.026	37.293	-0.121	-0.121	0.000	0.000	0.000	0.000
193	A	248	ASN	0	0.028	0.016	32.381	0.184	0.184	0.000	0.000	0.000	0.000
194	A	249	MET	0	-0.039	0.011	33.608	0.092	0.092	0.000	0.000	0.000	0.000
195	A	250	HIS	0	0.006	0.008	35.645	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	251	GLU	-1	-0.855	-0.917	37.516	8.399	8.399	0.000	0.000	0.000	0.000
197	A	252	THR	0	-0.018	-0.028	32.459	0.000	0.000	0.000	0.000	0.000	0.000
198	A	253	ILE	0	-0.023	-0.022	35.458	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	254	LEU	0	-0.015	-0.004	37.502	-0.141	-0.141	0.000	0.000	0.000	0.000
200	A	255	GLU	-1	-0.834	-0.917	37.712	7.634	7.634	0.000	0.000	0.000	0.000
201	A	256	ALA	0	-0.031	-0.010	36.359	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	257	MET	0	-0.074	-0.044	38.230	-0.057	-0.057	0.000	0.000	0.000	0.000
203	A	258	ARG	1	0.901	0.930	41.737	-7.484	-7.484	0.000	0.000	0.000	0.000
204	A	259	ALA	0	0.035	0.029	38.948	-0.100	-0.100	0.000	0.000	0.000	0.000
205	A	260	MET	0	-0.078	-0.031	40.527	0.036	0.036	0.000	0.000	0.000	0.000
206	A	261	SER	0	-0.102	-0.037	42.199	-0.133	-0.133	0.000	0.000	0.000	0.000
207	A	262	ASP	-1	-0.973	-0.980	41.639	7.270	7.270	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASP)