FMO DATABASE

FMODB ID: N23JQ

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	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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2423664.915483
FMO2-HF: Nuclear repulsion	2340196.573154
FMO2-HF: Total energy	-83468.342329
FMO2-MP2: Total energy	-83710.604481

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.
-257.013	-258.14	31.118	-15.071	-14.922	0.143

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 : -0.749 / q_NPA : -0.860

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	0.865	0.934	2.057	-77.254	-78.011	9.642	-3.987	-4.899	0.037
4	A	15	LYS	1	0.898	0.964	6.479	-26.436	-26.436	0.000	0.000	0.000	0.000
5	A	16	VAL	0	-0.014	-0.004	8.529	3.572	3.572	0.000	0.000	0.000	0.000
6	A	17	GLY	0	0.056	0.029	10.849	-2.121	-2.121	0.000	0.000	0.000	0.000
7	A	18	TYR	0	-0.032	-0.032	14.405	0.402	0.402	0.000	0.000	0.000	0.000
8	A	19	LEU	0	0.079	0.074	15.573	-0.734	-0.734	0.000	0.000	0.000	0.000
9	A	20	ARG	1	0.896	0.930	18.537	-13.016	-13.016	0.000	0.000	0.000	0.000
10	A	21	LYS	1	0.921	0.959	18.043	-16.293	-16.293	0.000	0.000	0.000	0.000
11	A	22	PRO	0	0.057	0.035	21.553	-0.597	-0.597	0.000	0.000	0.000	0.000
12	A	23	LYS	1	0.963	0.990	24.584	-11.122	-11.122	0.000	0.000	0.000	0.000
13	A	24	SER	0	-0.016	-0.025	24.282	-0.316	-0.316	0.000	0.000	0.000	0.000
14	A	25	MET	0	0.038	0.030	25.395	0.077	0.077	0.000	0.000	0.000	0.000
15	A	26	HIS	0	-0.008	0.005	22.327	0.656	0.656	0.000	0.000	0.000	0.000
16	A	27	LYS	1	0.941	0.998	19.958	-15.459	-15.459	0.000	0.000	0.000	0.000
17	A	28	ARG	1	0.828	0.910	16.423	-16.645	-16.645	0.000	0.000	0.000	0.000
18	A	29	PHE	0	0.042	0.017	10.190	-0.623	-0.623	0.000	0.000	0.000	0.000
19	A	30	PHE	0	0.042	0.013	11.906	0.834	0.834	0.000	0.000	0.000	0.000
20	A	31	VAL	0	-0.001	-0.010	5.675	0.281	0.281	0.000	0.000	0.000	0.000
21	A	32	LEU	0	0.008	0.009	7.502	-0.726	-0.726	0.000	0.000	0.000	0.000
22	A	33	ARG	1	0.785	0.859	1.676	-107.255	-110.992	21.100	-9.749	-7.613	0.111
23	A	34	ALA	0	0.054	0.022	2.768	-9.470	-8.428	0.183	-0.448	-0.778	0.000
24	A	35	ALA	0	0.013	-0.001	3.270	4.985	6.130	0.047	-0.509	-0.683	-0.004
25	A	36	SER	0	-0.009	-0.006	3.020	4.153	4.951	0.148	-0.323	-0.623	-0.001
26	A	37	GLU	-1	-0.883	-0.938	4.922	29.813	29.859	-0.001	-0.007	-0.039	0.000
27	A	38	ALA	0	-0.041	-0.028	6.788	-2.290	-2.290	0.000	0.000	0.000	0.000
28	A	39	GLY	0	0.008	0.015	4.628	-0.945	-0.900	-0.001	-0.005	-0.039	0.000
29	A	40	GLY	0	-0.015	0.001	5.354	4.619	4.692	-0.001	-0.001	-0.070	0.000
30	A	41	PRO	0	0.079	0.033	5.278	4.035	4.035	0.000	0.000	0.000	0.000
31	A	42	ALA	0	0.035	0.028	5.903	5.786	5.786	0.000	0.000	0.000	0.000
32	A	43	ARG	1	0.790	0.901	4.115	-55.775	-55.557	0.001	-0.042	-0.178	0.000
33	A	44	LEU	0	0.029	0.036	7.064	4.142	4.142	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.739	-0.832	6.531	43.686	43.686	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.004	0.004	9.651	-1.611	-1.611	0.000	0.000	0.000	0.000
36	A	47	TYR	0	0.017	-0.018	7.250	-1.275	-1.275	0.000	0.000	0.000	0.000
37	A	48	GLU	-1	-0.853	-0.908	13.401	15.363	15.363	0.000	0.000	0.000	0.000
38	A	49	ASN	0	0.006	-0.012	16.029	-0.444	-0.444	0.000	0.000	0.000	0.000
39	A	50	GLU	-1	-0.780	-0.874	13.355	21.624	21.624	0.000	0.000	0.000	0.000
40	A	51	LYN	0	0.011	0.015	13.308	1.899	1.899	0.000	0.000	0.000	0.000
41	A	52	LYS	1	0.832	0.903	14.594	-17.025	-17.025	0.000	0.000	0.000	0.000
42	A	53	TRP	0	0.042	0.033	5.941	-2.825	-2.825	0.000	0.000	0.000	0.000
43	A	54	ARG	1	0.865	0.914	9.918	-18.279	-18.279	0.000	0.000	0.000	0.000
44	A	55	HIS	0	0.025	-0.006	11.587	1.856	1.856	0.000	0.000	0.000	0.000
45	A	56	LYS	1	0.901	0.957	7.968	-32.628	-32.628	0.000	0.000	0.000	0.000
46	A	57	SER	0	0.057	0.044	11.806	-0.532	-0.532	0.000	0.000	0.000	0.000
47	A	58	SER	0	-0.080	-0.060	13.922	-2.324	-2.324	0.000	0.000	0.000	0.000
48	A	59	ALA	0	0.067	0.050	12.122	1.889	1.889	0.000	0.000	0.000	0.000
49	A	60	PRO	0	-0.029	-0.001	9.109	-1.875	-1.875	0.000	0.000	0.000	0.000
50	A	61	LYS	1	0.849	0.897	12.023	-18.622	-18.622	0.000	0.000	0.000	0.000
51	A	62	ARG	1	0.769	0.840	13.537	-18.896	-18.896	0.000	0.000	0.000	0.000
52	A	63	SER	0	-0.013	-0.037	8.289	1.464	1.464	0.000	0.000	0.000	0.000
53	A	64	ILE	0	0.003	0.001	10.570	-1.936	-1.936	0.000	0.000	0.000	0.000
54	A	65	PRO	0	0.042	0.021	10.292	1.562	1.562	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.007	0.008	9.630	-2.090	-2.090	0.000	0.000	0.000	0.000
56	A	67	GLU	-1	-0.849	-0.929	11.887	21.909	21.909	0.000	0.000	0.000	0.000
57	A	68	SER	0	-0.070	-0.035	14.142	-1.596	-1.596	0.000	0.000	0.000	0.000
58	A	69	CYS	0	-0.085	-0.044	15.271	-1.074	-1.074	0.000	0.000	0.000	0.000
59	A	70	PHE	0	0.026	0.009	17.820	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	71	ASN	0	-0.031	-0.034	20.612	-0.472	-0.472	0.000	0.000	0.000	0.000
61	A	72	ILE	0	0.021	0.004	15.742	0.558	0.558	0.000	0.000	0.000	0.000
62	A	73	ASN	0	-0.005	0.008	20.257	-0.543	-0.543	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.863	0.933	22.201	-12.667	-12.667	0.000	0.000	0.000	0.000
64	A	75	ARG	1	0.768	0.855	23.985	-12.188	-12.188	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.036	0.010	26.369	0.243	0.243	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.788	-0.877	28.742	10.788	10.788	0.000	0.000	0.000	0.000
67	A	78	SER	0	-0.071	-0.070	30.999	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	79	LYS	1	0.758	0.881	30.168	-10.434	-10.434	0.000	0.000	0.000	0.000
69	A	80	ASN	0	-0.065	-0.045	26.212	0.487	0.487	0.000	0.000	0.000	0.000
70	A	81	LYS	1	1.012	0.991	28.150	-9.665	-9.665	0.000	0.000	0.000	0.000
71	A	82	HIS	0	0.018	0.015	24.446	-0.302	-0.302	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.023	0.003	22.986	0.753	0.753	0.000	0.000	0.000	0.000
73	A	84	VAL	0	0.011	0.021	18.033	-0.263	-0.263	0.000	0.000	0.000	0.000
74	A	85	ALA	0	-0.019	-0.013	20.248	0.250	0.250	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.025	0.015	14.456	-0.036	-0.036	0.000	0.000	0.000	0.000
76	A	87	TYR	0	-0.005	-0.030	19.101	-0.730	-0.730	0.000	0.000	0.000	0.000
77	A	88	THR	0	0.070	0.048	17.410	-0.206	-0.206	0.000	0.000	0.000	0.000
78	A	89	ARG	1	0.826	0.881	20.236	-13.995	-13.995	0.000	0.000	0.000	0.000
79	A	90	ASP	-1	-0.791	-0.889	21.759	12.675	12.675	0.000	0.000	0.000	0.000
80	A	91	GLU	-1	-0.813	-0.858	18.496	16.042	16.042	0.000	0.000	0.000	0.000
81	A	92	HIS	0	0.008	0.012	22.147	0.259	0.259	0.000	0.000	0.000	0.000
82	A	93	PHE	0	-0.018	-0.002	15.567	-0.056	-0.056	0.000	0.000	0.000	0.000
83	A	94	ALA	0	0.032	0.016	19.313	0.382	0.382	0.000	0.000	0.000	0.000
84	A	95	ILE	0	-0.066	-0.038	15.716	0.121	0.121	0.000	0.000	0.000	0.000
85	A	96	ALA	0	0.000	0.000	19.586	-0.332	-0.332	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.011	0.004	20.464	0.547	0.547	0.000	0.000	0.000	0.000
87	A	98	ASP	-1	-0.895	-0.934	21.613	13.376	13.376	0.000	0.000	0.000	0.000
88	A	99	SER	0	-0.007	-0.022	23.754	-0.677	-0.677	0.000	0.000	0.000	0.000
89	A	100	GLU	-1	-0.823	-0.921	23.890	12.486	12.486	0.000	0.000	0.000	0.000
90	A	101	ALA	0	0.025	0.027	23.241	0.384	0.384	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.816	-0.910	18.155	18.408	18.408	0.000	0.000	0.000	0.000
92	A	103	GLN	0	-0.035	-0.031	19.116	0.742	0.742	0.000	0.000	0.000	0.000
93	A	104	ASP	-1	-0.797	-0.899	19.929	15.127	15.127	0.000	0.000	0.000	0.000
94	A	105	SER	0	0.015	0.027	16.589	1.199	1.199	0.000	0.000	0.000	0.000
95	A	106	TRP	0	-0.065	-0.064	11.094	2.156	2.156	0.000	0.000	0.000	0.000
96	A	107	TYR	0	-0.023	0.001	15.099	0.829	0.829	0.000	0.000	0.000	0.000
97	A	108	GLN	0	0.010	-0.012	16.359	0.730	0.730	0.000	0.000	0.000	0.000
98	A	109	ALA	0	-0.024	-0.004	11.213	0.607	0.607	0.000	0.000	0.000	0.000
99	A	110	LEU	0	-0.036	-0.035	11.353	1.579	1.579	0.000	0.000	0.000	0.000
100	A	111	LEU	0	0.020	0.016	13.260	0.229	0.229	0.000	0.000	0.000	0.000
101	A	112	GLN	0	-0.039	-0.009	11.771	1.034	1.034	0.000	0.000	0.000	0.000
102	A	113	LEU	0	-0.053	-0.021	6.714	1.207	1.207	0.000	0.000	0.000	0.000
103	A	114	HIS	0	-0.072	-0.036	10.140	0.619	0.619	0.000	0.000	0.000	0.000
104	A	159	ALA	0	0.045	0.034	24.269	0.115	0.115	0.000	0.000	0.000	0.000
105	A	160	PHE	0	-0.062	-0.060	25.455	-0.580	-0.580	0.000	0.000	0.000	0.000
106	A	161	LYS	1	0.883	0.946	25.905	-9.823	-9.823	0.000	0.000	0.000	0.000
107	A	162	GLU	-1	-0.813	-0.874	26.820	11.409	11.409	0.000	0.000	0.000	0.000
108	A	163	VAL	0	-0.019	-0.005	25.577	-0.237	-0.237	0.000	0.000	0.000	0.000
109	A	164	TRP	0	0.077	0.043	27.326	0.222	0.222	0.000	0.000	0.000	0.000
110	A	165	GLN	0	0.020	0.001	26.230	0.101	0.101	0.000	0.000	0.000	0.000
111	A	166	VAL	0	-0.021	-0.011	28.873	-0.129	-0.129	0.000	0.000	0.000	0.000
112	A	167	ILE	0	-0.010	-0.008	32.543	0.059	0.059	0.000	0.000	0.000	0.000
113	A	168	LEU	0	0.019	0.014	35.080	-0.232	-0.232	0.000	0.000	0.000	0.000
114	A	169	LYS	1	0.892	0.951	37.822	-8.164	-8.164	0.000	0.000	0.000	0.000
115	A	170	PRO	0	0.014	0.015	41.247	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	171	LYS	1	0.897	0.954	44.340	-7.261	-7.261	0.000	0.000	0.000	0.000
117	A	172	GLY	0	0.047	0.014	45.522	0.107	0.107	0.000	0.000	0.000	0.000
118	A	173	LEU	0	-0.022	-0.015	44.828	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	174	GLY	0	0.041	0.026	42.502	0.087	0.087	0.000	0.000	0.000	0.000
120	A	175	GLN	0	0.017	0.005	43.325	0.146	0.146	0.000	0.000	0.000	0.000
121	A	176	THR	0	-0.039	-0.018	45.859	0.003	0.003	0.000	0.000	0.000	0.000
122	A	177	LYS	1	0.866	0.941	43.227	-6.888	-6.888	0.000	0.000	0.000	0.000
123	A	178	ASN	0	0.001	0.009	41.606	0.126	0.126	0.000	0.000	0.000	0.000
124	A	179	LEU	0	-0.040	-0.002	38.049	0.221	0.221	0.000	0.000	0.000	0.000
125	A	180	ILE	0	0.002	-0.011	39.004	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	181	GLY	0	0.026	0.016	35.958	0.115	0.115	0.000	0.000	0.000	0.000
127	A	182	ILE	0	-0.043	-0.024	29.361	0.003	0.003	0.000	0.000	0.000	0.000
128	A	183	TYR	0	0.028	0.013	31.434	0.101	0.101	0.000	0.000	0.000	0.000
129	A	184	ARG	1	0.809	0.901	23.872	-12.219	-12.219	0.000	0.000	0.000	0.000
130	A	185	LEU	0	0.012	0.033	29.974	-0.175	-0.175	0.000	0.000	0.000	0.000
131	A	186	CYS	0	-0.033	-0.014	29.047	0.453	0.453	0.000	0.000	0.000	0.000
132	A	187	LEU	0	0.015	0.006	30.299	-0.366	-0.366	0.000	0.000	0.000	0.000
133	A	188	THR	0	0.008	-0.008	30.311	0.278	0.278	0.000	0.000	0.000	0.000
134	A	189	SER	0	0.047	0.005	32.107	-0.114	-0.114	0.000	0.000	0.000	0.000
135	A	190	LYS	1	0.977	0.992	34.275	-8.973	-8.973	0.000	0.000	0.000	0.000
136	A	191	THR	0	-0.042	-0.010	34.582	-0.254	-0.254	0.000	0.000	0.000	0.000
137	A	192	ILE	0	0.048	0.038	34.626	0.302	0.302	0.000	0.000	0.000	0.000
138	A	193	SER	0	-0.049	-0.024	32.489	-0.145	-0.145	0.000	0.000	0.000	0.000
139	A	194	PHE	0	0.039	0.018	33.242	0.198	0.198	0.000	0.000	0.000	0.000
140	A	195	VAL	0	0.037	0.021	27.997	-0.199	-0.199	0.000	0.000	0.000	0.000
141	A	196	LYS	1	0.919	0.956	30.363	-9.764	-9.764	0.000	0.000	0.000	0.000
142	A	197	LEU	0	0.001	-0.002	25.833	0.304	0.304	0.000	0.000	0.000	0.000
143	A	198	ASN	0	-0.048	-0.037	25.571	-0.767	-0.767	0.000	0.000	0.000	0.000
144	A	199	SER	0	-0.054	-0.029	27.127	-0.351	-0.351	0.000	0.000	0.000	0.000
145	A	200	GLU	-1	-0.811	-0.889	24.649	12.730	12.730	0.000	0.000	0.000	0.000
146	A	201	ALA	0	0.002	0.008	27.473	0.010	0.010	0.000	0.000	0.000	0.000
147	A	202	ALA	0	-0.036	-0.016	30.704	0.004	0.004	0.000	0.000	0.000	0.000
148	A	203	ALA	0	0.005	0.012	33.129	-0.171	-0.171	0.000	0.000	0.000	0.000
149	A	204	VAL	0	-0.006	-0.005	36.132	-0.282	-0.282	0.000	0.000	0.000	0.000
150	A	205	VAL	0	-0.003	-0.007	35.185	0.303	0.303	0.000	0.000	0.000	0.000
151	A	206	LEU	0	0.001	0.007	37.710	-0.267	-0.267	0.000	0.000	0.000	0.000
152	A	207	GLN	0	0.050	0.009	38.795	0.303	0.303	0.000	0.000	0.000	0.000
153	A	208	LEU	0	0.028	0.006	37.068	-0.129	-0.129	0.000	0.000	0.000	0.000
154	A	209	MET	0	0.035	0.013	41.061	-0.148	-0.148	0.000	0.000	0.000	0.000
155	A	210	ASN	0	-0.049	-0.023	43.766	-0.069	-0.069	0.000	0.000	0.000	0.000
156	A	211	ILE	0	-0.001	0.000	40.281	-0.105	-0.105	0.000	0.000	0.000	0.000
157	A	212	ARG	1	0.822	0.899	44.948	-6.296	-6.296	0.000	0.000	0.000	0.000
158	A	213	ARG	1	0.910	0.946	46.498	-6.659	-6.659	0.000	0.000	0.000	0.000
159	A	214	CYS	0	-0.032	0.002	41.400	0.055	0.055	0.000	0.000	0.000	0.000
160	A	215	GLY	0	0.024	0.006	42.712	-0.145	-0.145	0.000	0.000	0.000	0.000
161	A	216	HIS	0	-0.033	-0.026	40.414	0.162	0.162	0.000	0.000	0.000	0.000
162	A	217	SER	0	0.000	-0.020	42.325	-0.235	-0.235	0.000	0.000	0.000	0.000
163	A	218	GLU	-1	-0.865	-0.909	42.619	7.268	7.268	0.000	0.000	0.000	0.000
164	A	219	ASN	0	-0.057	-0.020	36.987	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	220	PHE	0	-0.049	-0.032	38.041	0.267	0.267	0.000	0.000	0.000	0.000
166	A	221	PHE	0	0.067	0.007	37.292	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	222	PHE	0	-0.024	-0.001	39.876	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	223	ILE	0	0.015	0.001	38.350	0.043	0.043	0.000	0.000	0.000	0.000
169	A	224	GLU	-1	-0.766	-0.846	42.811	6.373	6.373	0.000	0.000	0.000	0.000
170	A	225	VAL	0	0.010	-0.002	43.719	0.044	0.044	0.000	0.000	0.000	0.000
171	A	226	GLY	0	0.042	0.004	46.799	-0.172	-0.172	0.000	0.000	0.000	0.000
172	A	227	ARG	1	0.933	0.938	49.057	-5.628	-5.628	0.000	0.000	0.000	0.000
173	A	228	SER	0	0.014	0.017	47.491	-0.044	-0.044	0.000	0.000	0.000	0.000
174	A	229	ALA	0	-0.013	0.013	45.062	0.114	0.114	0.000	0.000	0.000	0.000
175	A	230	VAL	0	0.037	0.020	41.692	-0.127	-0.127	0.000	0.000	0.000	0.000
176	A	231	THR	0	-0.027	-0.019	43.200	0.021	0.021	0.000	0.000	0.000	0.000
177	A	232	GLY	0	0.021	0.015	45.861	-0.118	-0.118	0.000	0.000	0.000	0.000
178	A	233	PRO	0	-0.037	-0.014	47.982	0.129	0.129	0.000	0.000	0.000	0.000
179	A	234	GLY	0	0.032	0.013	48.790	-0.045	-0.045	0.000	0.000	0.000	0.000
180	A	235	GLU	-1	-0.891	-0.939	45.953	6.808	6.808	0.000	0.000	0.000	0.000
181	A	236	PHE	0	0.015	0.010	40.886	-0.017	-0.017	0.000	0.000	0.000	0.000
182	A	237	TRP	0	0.069	0.009	41.793	0.121	0.121	0.000	0.000	0.000	0.000
183	A	238	MET	0	-0.049	-0.011	36.178	0.158	0.158	0.000	0.000	0.000	0.000
184	A	239	GLN	0	0.012	0.007	37.022	-0.301	-0.301	0.000	0.000	0.000	0.000
185	A	240	VAL	0	0.016	0.016	32.772	0.269	0.269	0.000	0.000	0.000	0.000
186	A	241	ASP	-1	-0.904	-0.957	30.391	10.369	10.369	0.000	0.000	0.000	0.000
187	A	242	ASP	-1	-0.752	-0.869	33.240	9.523	9.523	0.000	0.000	0.000	0.000
188	A	243	SER	0	0.068	0.019	35.850	0.131	0.131	0.000	0.000	0.000	0.000
189	A	244	VAL	0	0.003	0.020	33.949	-0.082	-0.082	0.000	0.000	0.000	0.000
190	A	245	VAL	0	0.021	0.008	31.003	0.066	0.066	0.000	0.000	0.000	0.000
191	A	246	ALA	0	-0.023	-0.012	33.584	0.011	0.011	0.000	0.000	0.000	0.000
192	A	247	GLN	0	-0.038	-0.024	36.811	-0.140	-0.140	0.000	0.000	0.000	0.000
193	A	248	ASN	0	0.021	0.013	31.820	0.204	0.204	0.000	0.000	0.000	0.000
194	A	249	MET	0	-0.037	-0.002	33.318	0.063	0.063	0.000	0.000	0.000	0.000
195	A	250	HIS	0	-0.005	0.007	35.315	-0.045	-0.045	0.000	0.000	0.000	0.000
196	A	251	GLU	-1	-0.843	-0.916	36.936	8.539	8.539	0.000	0.000	0.000	0.000
197	A	252	THR	0	-0.034	-0.031	32.152	0.003	0.003	0.000	0.000	0.000	0.000
198	A	253	ILE	0	-0.028	-0.024	35.308	0.010	0.010	0.000	0.000	0.000	0.000
199	A	254	LEU	0	-0.007	-0.008	37.480	-0.143	-0.143	0.000	0.000	0.000	0.000
200	A	255	GLU	-1	-0.826	-0.905	37.392	7.669	7.669	0.000	0.000	0.000	0.000
201	A	256	ALA	0	-0.034	-0.011	35.786	-0.011	-0.011	0.000	0.000	0.000	0.000
202	A	257	MET	0	-0.072	-0.050	37.725	-0.071	-0.071	0.000	0.000	0.000	0.000
203	A	258	ARG	1	0.857	0.920	41.293	-7.596	-7.596	0.000	0.000	0.000	0.000
204	A	259	ALA	0	0.063	0.033	38.567	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	260	MET	0	-0.073	-0.030	40.569	0.029	0.029	0.000	0.000	0.000	0.000
206	A	261	SER	0	-0.076	-0.048	42.077	-0.123	-0.123	0.000	0.000	0.000	0.000
207	A	262	ASP	-1	-0.966	-0.951	41.432	7.258	7.258	0.000	0.000	0.000	0.000

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