FMO DATABASE

FMODB ID: 7676K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2030553.754235
FMO2-HF: Nuclear repulsion	1957444.229366
FMO2-HF: Total energy	-73109.524869
FMO2-MP2: Total energy	-73319.597367

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.
70.953	66.789	31.466	-15.396	-11.903	0.073

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 : -0.879 / q_NPA : -0.914

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	0.015	-0.009	1.612	-50.023	-55.148	23.255	-11.045	-7.085	0.099
4	A	5	ILE	0	-0.048	-0.022	3.741	-8.693	-8.261	0.025	-0.191	-0.266	0.003
5	A	6	LEU	0	0.000	0.001	7.415	-2.866	-2.866	0.000	0.000	0.000	0.000
6	A	7	ILE	0	-0.010	-0.004	10.258	-2.107	-2.107	0.000	0.000	0.000	0.000
7	A	8	LEU	0	0.008	0.002	13.268	-0.946	-0.946	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.073	0.011	16.248	-0.645	-0.645	0.000	0.000	0.000	0.000
9	A	10	ASP	-1	-0.800	-0.889	19.572	12.899	12.899	0.000	0.000	0.000	0.000
10	A	11	MIR	-1	-0.758	-0.856	22.371	11.833	11.833	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.088	-0.035	23.533	-0.049	-0.049	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.032	0.002	18.209	0.401	0.401	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.042	-0.012	19.303	0.759	0.759	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.021	-0.003	21.552	-0.339	-0.339	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.002	0.005	23.516	-0.409	-0.409	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.000	0.009	26.925	-0.134	-0.134	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.082	-0.029	25.969	-0.337	-0.337	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.006	0.006	25.781	-0.208	-0.208	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.027	0.010	18.279	-0.257	-0.257	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.900	-0.978	20.790	13.991	13.991	0.000	0.000	0.000	0.000
21	A	22	GLU	-1	-0.863	-0.920	22.205	11.278	11.278	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.016	0.007	21.576	-0.160	-0.160	0.000	0.000	0.000	0.000
23	A	24	TRP	0	-0.006	-0.031	15.790	0.967	0.967	0.000	0.000	0.000	0.000
24	A	25	VAL	0	0.000	0.004	14.395	0.409	0.409	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.813	0.911	15.206	-14.917	-14.917	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.023	-0.015	16.737	0.407	0.407	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.055	-0.015	13.578	-0.389	-0.389	0.000	0.000	0.000	0.000
28	A	29	GLN	0	0.013	-0.006	9.099	1.387	1.387	0.000	0.000	0.000	0.000
29	A	30	ASP	-1	-0.794	-0.882	13.408	16.784	16.784	0.000	0.000	0.000	0.000
30	A	31	LYS	1	0.756	0.867	15.592	-16.394	-16.394	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.062	0.000	10.179	-0.232	-0.232	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.828	-0.900	11.290	25.168	25.168	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.071	-0.040	12.758	-0.653	-0.653	0.000	0.000	0.000	0.000
34	A	35	GLU	-1	-0.853	-0.887	13.495	16.116	16.116	0.000	0.000	0.000	0.000
35	A	36	GLN	0	-0.109	-0.048	11.265	-0.468	-0.468	0.000	0.000	0.000	0.000
36	A	37	SER	0	-0.014	0.005	8.152	1.527	1.527	0.000	0.000	0.000	0.000
37	A	38	ASP	-1	-0.818	-0.900	1.940	35.608	33.895	6.955	-2.969	-2.273	-0.039
38	A	39	ILE	0	-0.057	-0.017	4.047	7.680	7.907	0.001	-0.051	-0.176	0.000
39	A	40	VAL	0	0.001	0.012	5.172	-5.137	-5.056	-0.001	-0.001	-0.078	0.000
40	A	41	LEU	0	-0.036	-0.018	6.829	2.019	2.019	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.015	0.020	7.243	-3.118	-3.118	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.015	-0.009	10.395	-1.066	-1.066	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.041	0.028	14.019	-0.508	-0.508	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.014	-0.015	16.125	-1.118	-1.118	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.052	-0.019	18.987	-0.293	-0.293	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.023	-0.008	22.654	-0.228	-0.228	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.003	-0.002	25.981	-0.216	-0.216	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.831	-0.889	22.019	13.372	13.372	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.069	-0.049	25.425	-0.360	-0.360	0.000	0.000	0.000	0.000
50	A	51	SER	0	0.035	-0.015	23.903	0.348	0.348	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.010	-0.003	24.454	0.280	0.280	0.000	0.000	0.000	0.000
52	A	53	GLY	0	-0.070	-0.023	25.649	-0.127	-0.127	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.116	0.055	20.219	0.219	0.219	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.038	-0.012	20.857	0.552	0.552	0.000	0.000	0.000	0.000
55	A	56	ARG	1	0.822	0.900	22.724	-11.610	-11.610	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.816	0.893	18.835	-16.222	-16.222	0.000	0.000	0.000	0.000
57	A	58	LEU	0	0.009	0.009	14.875	0.328	0.328	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.813	-0.881	16.187	17.265	17.265	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.043	0.022	16.304	0.869	0.869	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.033	-0.015	14.107	0.611	0.611	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.022	-0.016	11.777	1.966	1.966	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.948	-0.975	11.413	20.523	20.523	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.078	-0.038	12.719	0.497	0.497	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.061	-0.048	8.645	-0.558	-0.558	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.939	-0.948	7.297	36.703	36.703	0.000	0.000	0.000	0.000
66	A	67	PRO	0	-0.057	-0.002	5.815	5.722	5.722	0.000	0.000	0.000	0.000
67	A	68	THR	0	0.076	0.006	2.702	-2.750	-0.983	1.232	-1.120	-1.879	0.010
68	A	69	HIS	0	-0.014	0.016	5.308	-4.046	-3.879	-0.001	-0.019	-0.146	0.000
69	A	70	VAL	0	-0.006	-0.004	7.960	0.208	0.208	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.016	-0.006	11.222	-1.382	-1.382	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.001	0.003	13.761	-0.669	-0.669	0.000	0.000	0.000	0.000
72	A	73	GLH	0	-0.012	-0.038	17.228	-0.440	-0.440	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.005	0.006	20.034	-0.419	-0.419	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.073	0.024	22.815	-0.137	-0.137	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.013	0.017	26.132	-0.566	-0.566	0.000	0.000	0.000	0.000
76	A	77	ASN	0	-0.027	-0.033	26.829	-0.886	-0.886	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.764	-0.877	27.725	11.155	11.155	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.016	0.008	30.442	-0.372	-0.372	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.020	-0.001	31.242	-0.420	-0.420	0.000	0.000	0.000	0.000
80	A	81	ARG	1	0.901	0.968	31.056	-10.324	-10.324	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.037	0.032	35.276	-0.197	-0.197	0.000	0.000	0.000	0.000
82	A	83	PHE	0	-0.055	-0.020	31.529	-0.183	-0.183	0.000	0.000	0.000	0.000
83	A	84	PRO	0	0.014	-0.001	34.674	0.056	0.056	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.069	0.046	31.673	0.228	0.228	0.000	0.000	0.000	0.000
85	A	86	LYS	1	1.004	1.011	31.388	-8.653	-8.653	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.876	0.950	29.537	-10.512	-10.512	0.000	0.000	0.000	0.000
87	A	88	MET	0	0.003	0.025	27.318	0.280	0.280	0.000	0.000	0.000	0.000
88	A	89	GLN	0	0.047	0.016	26.997	0.271	0.271	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.052	-0.032	26.666	0.332	0.332	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.045	-0.027	25.662	0.171	0.171	0.000	0.000	0.000	0.000
91	A	92	LEU	0	0.057	0.026	22.238	0.541	0.541	0.000	0.000	0.000	0.000
92	A	93	THR	0	0.025	0.008	21.677	0.744	0.744	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.053	-0.023	22.178	0.464	0.464	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.007	-0.004	18.912	0.471	0.471	0.000	0.000	0.000	0.000
95	A	96	VAL	0	0.030	0.023	17.561	1.160	1.160	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.894	0.946	17.366	-12.477	-12.477	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.799	0.880	18.063	-15.184	-15.184	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.031	0.002	13.521	0.927	0.927	0.000	0.000	0.000	0.000
99	A	100	GLN	0	-0.018	-0.024	13.459	0.700	0.700	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.055	-0.021	14.872	0.481	0.481	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.022	-0.001	12.174	-0.246	-0.246	0.000	0.000	0.000	0.000
102	A	103	ASN	0	-0.055	-0.032	10.135	0.975	0.975	0.000	0.000	0.000	0.000
103	A	104	ALA	0	0.046	0.050	9.300	1.832	1.832	0.000	0.000	0.000	0.000
104	A	105	MET	0	0.009	0.017	9.273	-4.592	-4.592	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.040	-0.036	10.768	0.739	0.739	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.017	-0.004	13.530	-1.228	-1.228	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.047	-0.024	15.547	0.129	0.129	0.000	0.000	0.000	0.000
108	A	109	MET	0	-0.040	-0.008	18.758	-0.723	-0.723	0.000	0.000	0.000	0.000
109	A	110	GLU	-1	-0.827	-0.892	20.698	11.120	11.120	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.037	-0.010	23.064	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	TYR	0	-0.024	-0.035	26.686	-0.638	-0.638	0.000	0.000	0.000	0.000
112	A	113	ILE	0	-0.024	-0.002	30.299	0.076	0.076	0.000	0.000	0.000	0.000
113	A	114	PRO	0	0.061	0.035	33.047	-0.188	-0.188	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.006	0.005	36.687	0.045	0.045	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.026	-0.024	38.212	-0.273	-0.273	0.000	0.000	0.000	0.000
116	A	117	TYR	0	-0.028	-0.015	36.876	-0.250	-0.250	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.022	0.018	40.926	-0.075	-0.075	0.000	0.000	0.000	0.000
118	A	119	PRO	0	0.036	-0.004	39.650	0.214	0.214	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.921	0.963	38.827	-7.934	-7.934	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.034	0.003	34.564	0.169	0.169	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.043	0.015	34.949	0.157	0.157	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.968	0.983	34.000	-7.941	-7.941	0.000	0.000	0.000	0.000
123	A	124	MET	0	-0.068	-0.018	34.316	0.056	0.056	0.000	0.000	0.000	0.000
124	A	125	PHE	0	0.033	0.007	28.694	0.195	0.195	0.000	0.000	0.000	0.000
125	A	126	THR	0	0.022	0.013	29.411	0.167	0.167	0.000	0.000	0.000	0.000
126	A	127	SER	0	-0.033	-0.035	29.120	0.274	0.274	0.000	0.000	0.000	0.000
127	A	128	SER	0	-0.062	-0.045	29.147	0.227	0.227	0.000	0.000	0.000	0.000
128	A	129	PHE	0	0.031	0.004	23.676	0.195	0.195	0.000	0.000	0.000	0.000
129	A	130	THR	0	0.035	0.017	24.866	0.443	0.443	0.000	0.000	0.000	0.000
130	A	131	GLN	0	0.002	0.006	26.407	0.086	0.086	0.000	0.000	0.000	0.000
131	A	132	ILE	0	-0.001	0.003	22.374	0.104	0.104	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.040	0.005	21.536	0.315	0.315	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.906	-0.959	23.172	11.063	11.063	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.955	-0.974	25.530	11.459	11.459	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.108	-0.099	20.425	0.388	0.388	0.000	0.000	0.000	0.000
136	A	137	ASN	0	-0.010	0.013	18.388	0.101	0.101	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.013	0.023	17.457	0.843	0.843	0.000	0.000	0.000	0.000
138	A	139	HIS	0	0.011	0.017	16.024	-0.991	-0.991	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.018	0.018	17.961	0.440	0.440	0.000	0.000	0.000	0.000
140	A	141	MET	0	-0.038	-0.012	14.358	0.310	0.310	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.029	0.005	20.405	-0.851	-0.851	0.000	0.000	0.000	0.000
142	A	143	PHE	0	0.032	0.014	22.227	0.421	0.421	0.000	0.000	0.000	0.000
143	A	144	PHE	0	0.072	0.018	20.391	-0.549	-0.549	0.000	0.000	0.000	0.000
144	A	145	MET	0	-0.018	-0.005	24.354	-0.293	-0.293	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.064	-0.017	27.366	-0.521	-0.521	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.855	-0.925	28.630	9.727	9.727	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.001	0.011	26.693	-0.264	-0.264	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.042	-0.013	30.080	-0.311	-0.311	0.000	0.000	0.000	0.000
149	A	150	GLY	0	-0.055	-0.013	32.439	-0.294	-0.294	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.817	0.905	32.625	-9.870	-9.870	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.051	0.021	34.653	0.144	0.144	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.865	-0.921	35.476	9.015	9.015	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.024	-0.001	30.214	0.200	0.200	0.000	0.000	0.000	0.000
154	A	155	MET	0	0.006	0.044	30.900	0.542	0.542	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.039	-0.041	29.329	-0.438	-0.438	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.009	-0.009	34.088	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	ASP	-1	-0.798	-0.884	33.801	9.458	9.458	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.056	-0.029	35.553	-0.107	-0.107	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.038	-0.009	32.319	0.043	0.043	0.000	0.000	0.000	0.000
160	A	161	HIS	1	0.806	0.867	28.279	-10.131	-10.131	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.082	0.043	25.975	-0.371	-0.371	0.000	0.000	0.000	0.000
162	A	163	ASN	0	-0.052	-0.046	28.642	0.378	0.378	0.000	0.000	0.000	0.000
163	A	164	LYS	1	0.942	0.946	27.724	-10.528	-10.528	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.841	0.914	27.556	-8.917	-8.917	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.030	0.017	27.356	0.087	0.087	0.000	0.000	0.000	0.000
166	A	167	GLN	0	0.011	0.015	23.119	0.928	0.928	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.008	-0.015	22.608	0.621	0.621	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.007	0.012	22.929	0.213	0.213	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.042	0.014	20.730	0.230	0.230	0.000	0.000	0.000	0.000
170	A	171	ARG	1	0.814	0.892	18.096	-13.899	-13.899	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.771	-0.864	18.201	15.324	15.324	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.868	-0.943	19.397	13.088	13.088	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.023	0.002	16.078	0.066	0.066	0.000	0.000	0.000	0.000
174	A	175	TYR	0	-0.037	-0.028	13.606	0.878	0.878	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.813	-0.906	14.597	15.711	15.711	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.072	-0.050	16.712	-0.287	-0.287	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.001	-0.002	10.902	0.044	0.044	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.906	0.958	11.748	-15.336	-15.336	0.000	0.000	0.000	0.000
179	A	180	LYS	1	0.882	0.935	12.766	-14.390	-14.390	0.000	0.000	0.000	0.000
180	A	181	TRP	0	0.008	0.005	10.911	0.059	0.059	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.003	0.000	7.370	-0.268	-0.268	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.126	-0.056	10.234	-0.764	-0.764	0.000	0.000	0.000	0.000
183	A	184	ASN	0	-0.088	-0.048	13.019	-1.158	-1.158	0.000	0.000	0.000	0.000

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