FMO DATABASE

FMODB ID: QN15Y

Calculation Name: 3ERB-A-Xray372

Preferred Name: Complement C2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ERB

Chain ID: A

ChEMBL ID: CHEMBL4295701

UniProt ID: P06681

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1724340.313998
FMO2-HF: Nuclear repulsion	1651221.573567
FMO2-HF: Total energy	-73118.740431
FMO2-MP2: Total energy	-73323.998374

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-11.496	-5.081	2.649	-4.173	-4.891	-0.021

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.022

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	5	PRO	0	0.008	0.015	3.649	-1.256	0.226	-0.012	-0.725	-0.746	0.002
4	A	6	GLN	0	0.062	0.012	5.694	0.512	0.512	0.000	0.000	0.000	0.000
5	A	7	ASN	0	-0.033	0.004	8.105	0.129	0.129	0.000	0.000	0.000	0.000
6	A	8	VAL	0	-0.004	-0.008	9.556	0.083	0.083	0.000	0.000	0.000	0.000
7	A	9	ASN	0	0.048	0.039	12.229	0.065	0.065	0.000	0.000	0.000	0.000
8	A	10	ILE	0	-0.011	0.005	15.121	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.048	-0.031	18.221	0.012	0.012	0.000	0.000	0.000	0.000
10	A	12	GLY	0	0.049	0.016	21.686	0.012	0.012	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.029	0.008	21.229	0.024	0.024	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.048	-0.012	17.915	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.023	-0.011	10.339	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	16	THR	0	0.013	0.027	13.925	0.028	0.028	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.025	-0.020	7.363	-0.075	-0.075	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.010	-0.001	10.997	0.053	0.053	0.000	0.000	0.000	0.000
17	A	19	HIS	0	0.050	0.040	9.107	0.047	0.047	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.039	0.021	6.904	0.324	0.324	0.000	0.000	0.000	0.000
19	A	21	TRP	0	0.052	0.021	2.466	-1.310	-0.269	0.479	-0.621	-0.899	0.001
20	A	22	ALA	0	0.033	0.030	2.376	-8.700	-5.920	1.703	-2.286	-2.197	-0.026
21	A	23	PRO	0	0.051	-0.010	2.612	-1.803	-1.193	0.244	-0.268	-0.586	0.000
22	A	24	GLY	0	-0.029	-0.006	5.483	-0.052	-0.052	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.072	-0.031	7.040	-0.095	-0.095	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.041	0.008	8.832	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	27	LEU	0	-0.042	-0.014	9.874	0.005	0.005	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.039	0.004	11.955	0.030	0.030	0.000	0.000	0.000	0.000
27	A	29	TYR	0	-0.049	-0.049	14.017	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.017	0.006	17.626	0.041	0.041	0.000	0.000	0.000	0.000
29	A	31	CYS	0	-0.043	0.012	20.877	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.050	0.027	23.796	0.014	0.014	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.061	0.017	27.039	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.016	0.017	29.943	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.028	-0.010	27.092	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	36	TYR	0	0.003	-0.005	25.174	0.000	0.000	0.000	0.000	0.000	0.000
35	A	37	PRO	0	0.021	0.014	20.203	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	38	SER	0	-0.003	0.034	22.043	0.018	0.018	0.000	0.000	0.000	0.000
37	A	39	PRO	0	-0.047	-0.049	17.078	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.123	0.052	19.171	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	41	SER	0	0.011	0.013	15.623	0.004	0.004	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.852	0.913	11.534	0.583	0.583	0.000	0.000	0.000	0.000
41	A	43	LEU	0	0.041	0.027	10.570	-0.013	-0.013	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.923	0.959	7.212	0.579	0.579	0.000	0.000	0.000	0.000
43	A	46	SER	0	0.046	0.005	5.836	0.731	0.731	0.000	0.000	0.000	0.000
44	A	47	SER	0	-0.036	-0.036	5.996	0.721	0.721	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.054	0.038	3.048	0.241	0.780	0.229	-0.325	-0.442	0.001
46	A	49	GLN	0	-0.018	0.000	3.820	-3.259	-3.296	0.006	0.052	-0.021	0.001
47	A	50	TRP	0	0.008	-0.020	6.667	0.470	0.470	0.000	0.000	0.000	0.000
48	A	51	GLN	0	-0.014	0.004	9.312	0.080	0.080	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.002	0.006	12.523	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	53	PRO	0	0.042	0.035	15.338	0.018	0.018	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.893	0.941	17.252	0.365	0.365	0.000	0.000	0.000	0.000
52	A	62	ALA	0	0.007	0.015	16.953	0.043	0.043	0.000	0.000	0.000	0.000
53	A	63	VAL	0	-0.003	-0.021	18.706	0.001	0.001	0.000	0.000	0.000	0.000
54	A	65	LYS	1	0.889	0.945	24.373	0.182	0.182	0.000	0.000	0.000	0.000
55	A	66	PRO	0	0.045	0.012	27.646	0.006	0.006	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.003	0.014	29.948	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	68	ARG	1	0.881	0.933	32.056	0.085	0.085	0.000	0.000	0.000	0.000
58	A	69	CYS	0	-0.086	0.010	35.449	0.000	0.000	0.000	0.000	0.000	0.000
59	A	70	PRO	0	0.014	0.001	37.489	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	71	ALA	0	0.037	0.029	39.789	0.002	0.002	0.000	0.000	0.000	0.000
61	A	72	PRO	0	0.000	0.004	43.180	0.001	0.001	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.045	-0.014	44.084	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.038	-0.027	46.743	0.000	0.000	0.000	0.000	0.000	0.000
64	A	75	PHE	0	-0.027	-0.015	49.952	0.000	0.000	0.000	0.000	0.000	0.000
65	A	76	GLU	-1	-0.839	-0.891	52.400	-0.019	-0.019	0.000	0.000	0.000	0.000
66	A	77	ASN	0	-0.040	-0.031	55.816	0.001	0.001	0.000	0.000	0.000	0.000
67	A	78	GLY	0	0.105	0.045	57.126	0.001	0.001	0.000	0.000	0.000	0.000
68	A	79	ILE	0	-0.076	-0.013	55.111	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	TYR	0	0.008	-0.009	48.013	0.000	0.000	0.000	0.000	0.000	0.000
70	A	81	THR	0	-0.047	0.006	51.311	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	82	PRO	0	0.089	0.036	46.924	0.001	0.001	0.000	0.000	0.000	0.000
72	A	83	ARG	1	1.004	1.017	46.556	0.044	0.044	0.000	0.000	0.000	0.000
73	A	84	LEU	0	-0.030	-0.018	43.284	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	85	GLY	0	-0.006	-0.009	42.602	0.002	0.002	0.000	0.000	0.000	0.000
75	A	86	SER	0	-0.055	-0.017	38.317	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	87	TYR	0	0.035	-0.019	39.536	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	88	PRO	0	0.012	0.014	37.718	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	89	VAL	0	0.039	0.001	34.076	0.004	0.004	0.000	0.000	0.000	0.000
79	A	90	GLY	0	-0.020	-0.005	37.459	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	91	GLY	0	-0.036	-0.004	40.448	0.002	0.002	0.000	0.000	0.000	0.000
81	A	92	ASN	0	0.017	-0.007	42.917	0.002	0.002	0.000	0.000	0.000	0.000
82	A	93	VAL	0	-0.062	-0.025	46.079	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	94	SER	0	-0.020	-0.012	47.907	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	PHE	0	-0.052	-0.041	47.842	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.895	-0.946	53.616	-0.019	-0.019	0.000	0.000	0.000	0.000
86	A	97	CYS	0	-0.034	0.016	54.470	0.000	0.000	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.833	-0.901	59.611	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	99	ASP	-1	-0.879	-0.953	62.587	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	100	GLY	0	-0.048	-0.028	65.961	0.000	0.000	0.000	0.000	0.000	0.000
90	A	101	PHE	0	-0.072	-0.039	61.153	0.001	0.001	0.000	0.000	0.000	0.000
91	A	102	ILE	0	0.002	0.002	61.261	0.000	0.000	0.000	0.000	0.000	0.000
92	A	103	LEU	0	-0.006	-0.011	54.468	0.000	0.000	0.000	0.000	0.000	0.000
93	A	104	ARG	1	0.838	0.921	53.655	0.011	0.011	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.045	0.014	52.428	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	106	SER	0	-0.033	-0.026	49.492	0.000	0.000	0.000	0.000	0.000	0.000
96	A	107	PRO	0	0.067	0.038	51.379	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	108	VAL	0	-0.011	-0.004	49.227	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	109	ARG	1	0.834	0.930	44.635	0.023	0.023	0.000	0.000	0.000	0.000
99	A	110	GLN	0	0.035	0.014	42.134	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	112	ARG	1	0.977	0.985	37.409	0.021	0.021	0.000	0.000	0.000	0.000
101	A	113	PRO	0	0.054	0.002	33.258	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	114	ASN	0	0.018	0.003	32.068	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	115	GLY	0	0.030	0.005	33.130	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	116	MET	0	-0.035	0.002	34.996	0.003	0.003	0.000	0.000	0.000	0.000
105	A	117	TRP	0	0.015	-0.006	38.005	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	118	ASP	-1	-0.872	-0.925	41.597	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.069	0.043	43.354	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	120	GLU	-1	-0.955	-0.980	45.695	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	121	THR	0	-0.046	-0.081	46.941	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	122	ALA	0	-0.002	0.028	48.698	0.002	0.002	0.000	0.000	0.000	0.000
111	A	123	VAL	0	-0.044	-0.028	51.791	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	125	ASP	-1	-0.811	-0.926	57.929	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	126	ASN	0	0.041	0.020	60.144	0.001	0.001	0.000	0.000	0.000	0.000
114	A	127	GLY	0	-0.020	-0.001	62.750	0.000	0.000	0.000	0.000	0.000	0.000
115	A	128	ALA	0	-0.032	-0.015	64.297	0.001	0.001	0.000	0.000	0.000	0.000
116	A	129	GLY	0	-0.049	-0.011	62.358	0.000	0.000	0.000	0.000	0.000	0.000
117	A	130	HIS	0	-0.027	-0.024	62.167	0.000	0.000	0.000	0.000	0.000	0.000
118	A	131	CYS	0	-0.118	-0.005	54.571	0.002	0.002	0.000	0.000	0.000	0.000
119	A	132	PRO	0	0.039	0.023	57.189	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	133	ASN	0	0.065	0.040	55.675	0.000	0.000	0.000	0.000	0.000	0.000
121	A	134	PRO	0	-0.045	-0.007	52.105	0.000	0.000	0.000	0.000	0.000	0.000
122	A	135	GLY	0	0.051	0.023	51.655	0.000	0.000	0.000	0.000	0.000	0.000
123	A	136	ILE	0	-0.047	-0.030	47.510	0.001	0.001	0.000	0.000	0.000	0.000
124	A	137	SER	0	-0.015	-0.006	44.401	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	138	LEU	0	0.003	-0.015	43.301	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	139	GLY	0	0.042	0.024	41.377	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	140	ALA	0	0.008	0.004	42.256	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	141	VAL	0	-0.033	-0.021	44.121	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	142	ARG	1	0.828	0.895	46.601	0.017	0.017	0.000	0.000	0.000	0.000
130	A	143	THR	0	-0.053	-0.023	49.439	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	144	GLY	0	0.054	0.020	51.865	0.001	0.001	0.000	0.000	0.000	0.000
132	A	145	PHE	0	-0.008	-0.024	55.235	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	146	ARG	1	0.947	1.000	58.198	0.008	0.008	0.000	0.000	0.000	0.000
134	A	147	PHE	0	0.043	0.004	56.300	0.000	0.000	0.000	0.000	0.000	0.000
135	A	148	GLY	0	0.042	0.021	60.095	0.000	0.000	0.000	0.000	0.000	0.000
136	A	149	HIS	0	0.035	-0.005	60.918	0.000	0.000	0.000	0.000	0.000	0.000
137	A	150	GLY	0	0.006	0.007	59.583	0.000	0.000	0.000	0.000	0.000	0.000
138	A	151	ASP	-1	-0.873	-0.923	58.714	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	152	LYS	1	0.802	0.877	53.061	0.001	0.001	0.000	0.000	0.000	0.000
140	A	153	VAL	0	-0.050	-0.007	51.359	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	ARG	1	0.899	0.931	48.250	0.010	0.010	0.000	0.000	0.000	0.000
142	A	155	TYR	0	-0.022	-0.037	45.269	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	156	ARG	1	0.941	0.978	41.498	0.034	0.034	0.000	0.000	0.000	0.000
144	A	157	CYS	0	-0.032	0.022	38.539	0.001	0.001	0.000	0.000	0.000	0.000
145	A	158	SER	0	-0.058	-0.038	39.907	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	159	SER	0	-0.009	-0.020	37.026	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	160	ASN	0	0.010	-0.001	31.386	0.006	0.006	0.000	0.000	0.000	0.000
148	A	161	LEU	0	-0.025	0.000	33.413	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	162	VAL	0	0.004	0.004	31.556	0.003	0.003	0.000	0.000	0.000	0.000
150	A	163	LEU	0	0.029	0.002	35.022	0.001	0.001	0.000	0.000	0.000	0.000
151	A	164	THR	0	-0.055	-0.025	36.535	0.003	0.003	0.000	0.000	0.000	0.000
152	A	165	GLY	0	0.076	0.049	38.666	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	166	SER	0	-0.037	-0.019	42.057	0.000	0.000	0.000	0.000	0.000	0.000
154	A	167	SER	0	0.041	0.019	42.906	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	168	GLU	-1	-0.839	-0.913	44.848	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	169	ARG	1	0.836	0.922	48.336	0.006	0.006	0.000	0.000	0.000	0.000
157	A	170	GLU	-1	-0.842	-0.923	51.017	0.000	0.000	0.000	0.000	0.000	0.000
158	A	172	GLN	0	0.009	-0.006	54.807	0.001	0.001	0.000	0.000	0.000	0.000
159	A	173	GLY	0	0.080	0.027	58.798	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	174	ASN	0	-0.025	-0.023	57.766	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	175	GLY	0	0.075	0.043	60.811	0.000	0.000	0.000	0.000	0.000	0.000
162	A	176	VAL	0	-0.028	-0.015	54.612	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	177	TRP	0	-0.020	-0.009	52.770	0.001	0.001	0.000	0.000	0.000	0.000
164	A	178	SER	0	0.040	0.023	52.083	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	GLY	0	0.002	0.009	48.199	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	180	THR	0	-0.001	-0.013	44.533	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	GLU	-1	-0.813	-0.894	46.153	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	182	PRO	0	-0.012	0.009	43.068	0.000	0.000	0.000	0.000	0.000	0.000
169	A	183	ILE	0	0.012	0.019	39.254	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	185	ARG	1	0.942	0.948	33.941	0.018	0.018	0.000	0.000	0.000	0.000
171	A	186	GLN	0	0.008	-0.012	31.825	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	187	PRO	0	0.023	0.022	29.164	0.003	0.003	0.000	0.000	0.000	0.000
173	A	188	TYR	0	0.039	0.010	26.748	0.003	0.003	0.000	0.000	0.000	0.000
174	A	189	SER	0	-0.046	-0.034	26.876	0.001	0.001	0.000	0.000	0.000	0.000
175	A	190	TYR	0	-0.016	-0.019	27.725	0.006	0.006	0.000	0.000	0.000	0.000
176	A	191	ASP	-1	-0.909	-0.951	22.707	-0.096	-0.096	0.000	0.000	0.000	0.000
177	A	192	PHE	0	-0.138	-0.065	23.616	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	193	PRO	0	0.007	0.009	23.000	0.006	0.006	0.000	0.000	0.000	0.000
179	A	194	GLU	-1	-0.911	-0.948	25.793	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	195	ASP	-1	-0.960	-0.979	27.508	0.021	0.021	0.000	0.000	0.000	0.000
181	A	196	VAL	0	-0.055	-0.027	25.610	0.001	0.001	0.000	0.000	0.000	0.000
182	A	197	ALA	0	-0.018	-0.007	27.208	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)