FMO DATABASE

FMODB ID: MNYNZ

Calculation Name: 3HP4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HP4

Chain ID: A

ChEMBL ID:

UniProt ID: Q1G1I7

Base Structure: X-ray

Registration Date: 2023-09-23

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	183
LigandCharge	MIR=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2025506.115253
FMO2-HF: Nuclear repulsion	1952396.897466
FMO2-HF: Total energy	-73109.217788
FMO2-MP2: Total energy	-73319.394192

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:2:ASP)

Summations of interaction energy for fragment #1(A:2: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.
89.963	91.071	18.125	-10.479	-8.755	0.054

Interaction energy analysis for fragmet #1(A:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.907 / q_NPA : -0.932

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	4	THR	0	0.039	0.010	1.658	-38.665	-40.621	15.191	-7.794	-5.441	0.073
4	A	5	ILE	0	-0.042	-0.035	4.011	-6.357	-6.095	0.006	-0.127	-0.142	0.001
5	A	6	LEU	0	0.008	0.013	7.650	-2.625	-2.625	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.008	-0.010	10.269	-1.725	-1.725	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.003	-0.003	13.560	-0.960	-0.960	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.073	0.023	16.364	-0.705	-0.705	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.813	-0.898	19.359	12.925	12.925	0.000	0.000	0.000	0.000
10	A	11	MIR	-1	-0.776	-0.872	22.360	11.752	11.752	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.088	-0.037	23.526	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.008	-0.015	18.424	0.267	0.267	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.023	0.001	19.531	0.761	0.761	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.026	-0.004	21.656	-0.309	-0.309	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.030	0.016	23.937	-0.384	-0.384	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.007	-0.002	27.098	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.084	-0.027	26.096	-0.328	-0.328	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.026	0.014	26.330	-0.101	-0.101	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.048	0.022	18.174	-0.317	-0.317	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.919	-0.983	21.206	13.917	13.917	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.879	-0.930	22.276	11.096	11.096	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.010	0.003	21.661	-0.277	-0.277	0.000	0.000	0.000	0.000
23	A	24	TRP	0	0.016	-0.002	15.741	0.872	0.872	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.006	0.011	14.334	0.470	0.470	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.822	0.907	15.603	-14.729	-14.729	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.005	-0.003	17.204	0.192	0.192	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.059	-0.026	13.871	-0.260	-0.260	0.000	0.000	0.000	0.000
28	A	29	GLN	0	-0.006	-0.021	9.461	1.437	1.437	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.766	-0.867	13.704	16.539	16.539	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.758	0.863	15.816	-16.187	-16.187	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.044	-0.010	10.524	-0.181	-0.181	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.835	-0.906	11.875	24.048	24.048	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.087	-0.042	13.370	-0.600	-0.600	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.864	-0.904	13.693	15.861	15.861	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.089	-0.032	11.399	-0.227	-0.227	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.012	0.001	8.524	1.148	1.148	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.836	-0.909	2.201	35.061	36.182	2.349	-1.757	-1.712	-0.026
38	A	39	ILE	0	-0.051	-0.016	4.433	6.153	6.262	-0.001	-0.014	-0.095	0.000
39	A	40	VAL	0	0.004	0.016	5.426	-4.573	-4.573	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.043	-0.017	6.869	2.189	2.189	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.026	0.022	7.330	-1.806	-1.806	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.016	-0.017	10.742	-0.854	-0.854	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.026	0.027	14.351	-0.594	-0.594	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.022	-0.014	16.062	-0.961	-0.961	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.040	-0.016	19.025	-0.294	-0.294	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.009	-0.016	22.536	-0.242	-0.242	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.002	0.001	25.776	-0.181	-0.181	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.830	-0.886	22.040	13.234	13.234	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.070	-0.041	25.355	-0.312	-0.312	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.041	-0.017	23.994	0.372	0.372	0.000	0.000	0.000	0.000
51	A	52	GLY	0	-0.029	-0.022	24.243	0.361	0.361	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.061	-0.039	25.600	0.059	0.059	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.081	0.044	20.296	0.327	0.327	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.036	-0.017	20.786	0.566	0.566	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.874	0.932	22.153	-11.466	-11.466	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.844	0.901	18.660	-16.149	-16.149	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.007	0.013	14.775	0.428	0.428	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.806	-0.883	16.210	17.395	17.395	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.031	0.016	16.237	0.844	0.844	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.021	-0.010	13.890	0.687	0.687	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.021	-0.017	11.743	1.925	1.925	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.950	-0.964	11.219	20.808	20.808	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.083	-0.041	12.328	0.500	0.500	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.049	-0.047	8.561	-0.248	-0.248	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.955	-0.949	7.113	38.631	38.631	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.048	-0.009	5.646	6.808	6.808	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.088	0.019	2.866	-2.676	-1.104	0.580	-0.787	-1.365	0.006
68	A	69	HIS	0	-0.021	0.014	5.496	-3.957	-3.957	0.000	0.000	0.000	0.000
69	A	70	VAL	0	-0.011	-0.001	8.199	0.667	0.667	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.008	-0.004	11.314	-1.538	-1.538	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.001	-0.001	13.849	-0.555	-0.555	0.000	0.000	0.000	0.000
72	A	73	GLH	0	-0.017	-0.033	17.276	-0.422	-0.422	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.012	0.004	19.992	-0.419	-0.419	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.082	0.032	22.769	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.025	0.016	26.210	-0.568	-0.568	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.019	-0.034	26.714	-0.875	-0.875	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.762	-0.876	27.851	11.060	11.060	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.018	0.013	30.505	-0.385	-0.385	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.016	-0.003	31.238	-0.419	-0.419	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.909	0.975	31.495	-10.160	-10.160	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.029	0.031	35.379	-0.224	-0.224	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.051	-0.015	31.780	-0.180	-0.180	0.000	0.000	0.000	0.000
83	A	84	PRO	0	-0.002	-0.002	34.750	0.057	0.057	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.083	0.048	31.471	0.239	0.239	0.000	0.000	0.000	0.000
85	A	86	LYS	1	1.002	1.009	31.456	-8.618	-8.618	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.880	0.944	29.616	-10.452	-10.452	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.015	0.029	27.370	0.286	0.286	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.056	0.024	27.083	0.302	0.302	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.071	-0.036	26.702	0.329	0.329	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.037	-0.026	25.708	0.190	0.190	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.058	0.024	22.312	0.541	0.541	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.012	0.005	21.758	0.730	0.730	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.039	-0.015	22.026	0.521	0.521	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.005	0.001	18.890	0.533	0.533	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.028	0.017	17.527	1.193	1.193	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.946	0.973	17.299	-12.574	-12.574	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.806	0.882	17.681	-15.243	-15.243	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.035	0.005	13.350	1.050	1.050	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.025	-0.020	13.120	0.823	0.823	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.065	-0.022	14.400	0.544	0.544	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.037	-0.011	11.942	-0.280	-0.280	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.070	-0.041	9.692	1.413	1.413	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.082	0.068	9.208	2.899	2.899	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.018	-0.010	9.441	-4.731	-4.731	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.022	-0.023	11.013	0.974	0.974	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.028	-0.007	13.754	-1.239	-1.239	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.040	-0.022	15.729	0.163	0.163	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.037	0.000	18.769	-0.663	-0.663	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.838	-0.898	20.835	11.063	11.063	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.032	-0.004	23.077	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.056	-0.052	26.668	-0.649	-0.649	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.028	-0.003	30.310	0.109	0.109	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.061	0.032	32.876	-0.179	-0.179	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.010	0.008	36.426	0.050	0.050	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.016	-0.020	37.892	-0.295	-0.295	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.028	-0.019	36.953	-0.266	-0.266	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.005	0.009	40.846	-0.091	-0.091	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.045	0.001	39.840	0.225	0.225	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.932	0.971	38.225	-7.972	-7.972	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.045	-0.007	34.675	0.183	0.183	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.070	0.032	35.170	0.171	0.171	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.959	0.982	34.120	-7.905	-7.905	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.080	-0.030	34.146	0.113	0.113	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.039	0.012	28.566	0.197	0.197	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.023	0.011	29.270	0.166	0.166	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.040	-0.036	29.146	0.278	0.278	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.061	-0.040	29.124	0.271	0.271	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.041	0.005	23.669	0.178	0.178	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.036	0.026	25.028	0.454	0.454	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.004	0.001	26.735	0.063	0.063	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.006	0.012	22.561	0.110	0.110	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.052	-0.021	21.763	0.250	0.250	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.919	-0.966	23.251	11.013	11.013	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.985	-0.977	25.512	11.459	11.459	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.126	-0.097	20.558	0.366	0.366	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.019	0.000	17.966	0.258	0.258	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.006	0.025	17.599	0.786	0.786	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.056	0.042	16.196	-1.110	-1.110	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.009	-0.003	18.193	0.454	0.454	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.037	-0.010	14.404	0.019	0.019	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.032	-0.002	20.353	-0.824	-0.824	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.030	0.013	22.339	0.412	0.412	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.083	0.020	20.275	-0.449	-0.449	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.021	-0.007	24.158	-0.231	-0.231	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.046	-0.008	27.381	-0.505	-0.505	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.827	-0.911	28.667	9.715	9.715	0.000	0.000	0.000	0.000
147	A	148	ILE	0	-0.022	0.002	26.926	-0.214	-0.214	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.018	-0.023	30.331	-0.335	-0.335	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.035	-0.006	32.589	-0.251	-0.251	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.821	0.911	32.370	-9.917	-9.917	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.062	0.026	34.954	0.119	0.119	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.871	-0.921	35.472	9.005	9.005	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.024	0.000	30.368	0.194	0.194	0.000	0.000	0.000	0.000
154	A	155	MET	0	-0.004	0.024	31.261	0.537	0.537	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.057	-0.046	29.787	-0.482	-0.482	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.016	-0.003	34.440	-0.067	-0.067	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.790	-0.875	34.066	9.366	9.366	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.061	-0.027	35.942	-0.100	-0.100	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.049	-0.016	32.465	0.052	0.052	0.000	0.000	0.000	0.000
160	A	161	HIS	1	0.784	0.853	28.408	-10.093	-10.093	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.089	0.045	26.435	-0.340	-0.340	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.038	-0.027	28.972	0.377	0.377	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.947	0.948	27.926	-10.438	-10.438	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.828	0.905	27.825	-8.899	-8.899	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.017	0.007	27.727	0.113	0.113	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.006	0.007	23.360	0.887	0.887	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.006	-0.005	23.047	0.554	0.554	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.008	0.011	23.258	0.243	0.243	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.053	0.030	20.911	0.186	0.186	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.809	0.885	18.281	-13.698	-13.698	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.797	-0.875	18.787	14.788	14.788	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.906	-0.960	19.927	12.835	12.835	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.028	-0.009	16.221	0.114	0.114	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.046	-0.026	13.912	0.929	0.929	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.855	-0.921	15.204	15.072	15.072	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.073	-0.048	16.954	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.002	-0.003	11.231	0.287	0.287	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.978	0.999	12.240	-15.562	-15.562	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.867	0.916	13.311	-14.191	-14.191	0.000	0.000	0.000	0.000
180	A	181	TRP	0	0.015	0.005	11.212	0.141	0.141	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.001	-0.005	7.680	-0.201	-0.201	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.108	-0.045	10.421	-0.439	-0.439	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.104	-0.040	13.017	-1.373	-1.373	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASP)