FMO DATABASE

FMODB ID: VQN21

Calculation Name: 3G7K-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G7K

Chain ID: C

ChEMBL ID:

UniProt ID: Q0QLE6

Base Structure: X-ray

Registration Date: 2023-09-22

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2442601.243798
FMO2-HF: Nuclear repulsion	2358599.487099
FMO2-HF: Total energy	-84001.756699
FMO2-MP2: Total energy	-84244.088054

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(C:2:SER)

Summations of interaction energy for fragment #1(C:2: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.
0.5	3.358	0.006	-1.378	-1.486	0.003

Interaction energy analysis for fragmet #1(C:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / 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	C	4	GLN	0	0.002	-0.006	3.574	-0.576	1.657	0.004	-1.084	-1.153	0.002
4	C	5	MET	0	-0.041	-0.015	4.508	0.596	0.702	-0.001	-0.023	-0.082	0.000
5	C	6	ARG	1	0.913	0.956	7.150	-1.076	-1.076	0.000	0.000	0.000	0.000
6	C	7	ILE	0	0.013	0.013	10.007	-0.054	-0.054	0.000	0.000	0.000	0.000
7	C	8	PRO	0	-0.020	-0.001	13.524	-0.002	-0.002	0.000	0.000	0.000	0.000
8	C	9	CYS	0	-0.036	-0.008	16.621	-0.029	-0.029	0.000	0.000	0.000	0.000
9	C	10	VAL	0	0.032	0.025	19.105	0.005	0.005	0.000	0.000	0.000	0.000
10	C	11	ILE	0	0.012	0.009	20.225	-0.008	-0.008	0.000	0.000	0.000	0.000
11	C	12	MET	0	-0.021	-0.005	24.112	0.002	0.002	0.000	0.000	0.000	0.000
12	C	13	ARG	1	0.836	0.915	27.939	-0.012	-0.012	0.000	0.000	0.000	0.000
13	C	14	ALA	0	0.016	0.007	31.256	0.003	0.003	0.000	0.000	0.000	0.000
14	C	15	GLY	0	0.065	0.034	33.361	-0.002	-0.002	0.000	0.000	0.000	0.000
15	C	16	THR	0	-0.065	-0.036	35.787	0.000	0.000	0.000	0.000	0.000	0.000
16	C	17	SER	0	-0.052	-0.038	32.233	-0.003	-0.003	0.000	0.000	0.000	0.000
17	C	18	LYS	1	0.928	0.980	25.652	0.009	0.009	0.000	0.000	0.000	0.000
18	C	19	GLY	0	0.053	0.023	27.246	-0.004	-0.004	0.000	0.000	0.000	0.000
19	C	20	ILE	0	-0.033	-0.010	20.710	0.005	0.005	0.000	0.000	0.000	0.000
20	C	21	PHE	0	0.018	0.001	23.551	-0.005	-0.005	0.000	0.000	0.000	0.000
21	C	22	LEU	0	0.012	0.005	18.960	0.011	0.011	0.000	0.000	0.000	0.000
22	C	23	LYS	1	0.926	0.954	21.292	-0.099	-0.099	0.000	0.000	0.000	0.000
23	C	24	GLY	0	0.006	-0.001	21.645	0.003	0.003	0.000	0.000	0.000	0.000
24	C	25	ASN	0	-0.043	-0.029	20.839	-0.009	-0.009	0.000	0.000	0.000	0.000
25	C	26	ASP	-1	-0.865	-0.925	17.471	0.125	0.125	0.000	0.000	0.000	0.000
26	C	27	LEU	0	0.004	-0.009	16.408	0.012	0.012	0.000	0.000	0.000	0.000
27	C	28	PRO	0	-0.017	-0.003	16.020	0.000	0.000	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.020	0.016	18.462	-0.001	-0.001	0.000	0.000	0.000	0.000
29	C	30	ASP	-1	-0.837	-0.908	20.763	-0.016	-0.016	0.000	0.000	0.000	0.000
30	C	31	GLN	0	0.010	-0.014	21.513	0.005	0.005	0.000	0.000	0.000	0.000
31	C	32	GLU	-1	-0.839	-0.889	20.469	-0.058	-0.058	0.000	0.000	0.000	0.000
32	C	33	LEU	0	0.020	-0.010	14.837	-0.008	-0.008	0.000	0.000	0.000	0.000
33	C	34	ARG	1	0.822	0.903	17.945	-0.030	-0.030	0.000	0.000	0.000	0.000
34	C	35	ASP	-1	-0.745	-0.862	19.904	-0.008	-0.008	0.000	0.000	0.000	0.000
35	C	36	LYS	1	0.800	0.900	17.289	0.071	0.071	0.000	0.000	0.000	0.000
36	C	37	VAL	0	-0.016	-0.014	14.320	-0.009	-0.009	0.000	0.000	0.000	0.000
37	C	38	ILE	0	-0.002	0.007	16.817	0.008	0.008	0.000	0.000	0.000	0.000
38	C	39	LEU	0	-0.009	-0.004	19.966	-0.001	-0.001	0.000	0.000	0.000	0.000
39	C	40	ARG	1	0.791	0.888	14.159	0.151	0.151	0.000	0.000	0.000	0.000
40	C	41	ILE	0	-0.011	0.006	15.901	0.002	0.002	0.000	0.000	0.000	0.000
41	C	42	PHE	0	-0.001	-0.011	17.179	0.004	0.004	0.000	0.000	0.000	0.000
42	C	43	GLY	0	0.005	0.016	18.322	-0.001	-0.001	0.000	0.000	0.000	0.000
43	C	44	SER	0	-0.064	-0.035	19.324	-0.007	-0.007	0.000	0.000	0.000	0.000
44	C	45	PRO	0	-0.055	-0.029	20.516	-0.008	-0.008	0.000	0.000	0.000	0.000
45	C	46	ASP	-1	-0.789	-0.916	22.217	-0.105	-0.105	0.000	0.000	0.000	0.000
46	C	47	VAL	0	-0.028	-0.011	24.203	0.007	0.007	0.000	0.000	0.000	0.000
47	C	48	ARG	1	0.888	0.927	24.147	0.090	0.090	0.000	0.000	0.000	0.000
48	C	49	GLN	0	-0.015	-0.020	22.217	0.008	0.008	0.000	0.000	0.000	0.000
49	C	50	ILE	0	-0.016	-0.006	19.399	0.004	0.004	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.841	-0.903	14.780	-0.254	-0.254	0.000	0.000	0.000	0.000
51	C	52	GLY	0	0.026	-0.001	16.232	-0.004	-0.004	0.000	0.000	0.000	0.000
52	C	53	LEU	0	-0.042	-0.022	16.966	0.003	0.003	0.000	0.000	0.000	0.000
53	C	54	ALA	0	-0.045	-0.004	19.561	0.007	0.007	0.000	0.000	0.000	0.000
54	C	55	GLY	0	-0.019	-0.022	23.067	-0.002	-0.002	0.000	0.000	0.000	0.000
55	C	56	ALA	0	-0.030	-0.001	25.888	0.001	0.001	0.000	0.000	0.000	0.000
56	C	57	ASP	-1	-0.808	-0.893	27.645	-0.018	-0.018	0.000	0.000	0.000	0.000
57	C	58	PRO	0	0.061	0.020	29.953	0.003	0.003	0.000	0.000	0.000	0.000
58	C	59	LEU	0	-0.053	-0.012	31.961	0.004	0.004	0.000	0.000	0.000	0.000
59	C	60	THR	0	-0.049	-0.044	27.619	0.002	0.002	0.000	0.000	0.000	0.000
60	C	61	SER	0	-0.018	0.000	26.032	0.002	0.002	0.000	0.000	0.000	0.000
61	C	62	LYS	1	0.815	0.905	27.053	0.005	0.005	0.000	0.000	0.000	0.000
62	C	63	LEU	0	0.011	0.005	23.115	0.004	0.004	0.000	0.000	0.000	0.000
63	C	64	ALA	0	-0.007	-0.003	26.244	-0.004	-0.004	0.000	0.000	0.000	0.000
64	C	65	ILE	0	0.001	0.002	23.607	0.007	0.007	0.000	0.000	0.000	0.000
65	C	66	ILE	0	-0.008	0.002	25.599	-0.005	-0.005	0.000	0.000	0.000	0.000
66	C	67	GLY	0	0.008	-0.006	26.092	0.007	0.007	0.000	0.000	0.000	0.000
67	C	68	PRO	0	0.012	-0.005	27.470	-0.002	-0.002	0.000	0.000	0.000	0.000
68	C	69	SER	0	0.006	0.022	30.728	-0.002	-0.002	0.000	0.000	0.000	0.000
69	C	70	THR	0	-0.055	-0.033	33.410	0.001	0.001	0.000	0.000	0.000	0.000
70	C	71	HIS	0	-0.034	-0.012	35.165	-0.001	-0.001	0.000	0.000	0.000	0.000
71	C	72	PRO	0	-0.021	-0.025	38.704	0.001	0.001	0.000	0.000	0.000	0.000
72	C	73	ASP	-1	-0.894	-0.935	41.273	0.014	0.014	0.000	0.000	0.000	0.000
73	C	74	ALA	0	-0.024	-0.019	38.034	-0.001	-0.001	0.000	0.000	0.000	0.000
74	C	75	ASP	-1	-0.842	-0.908	36.312	0.023	0.023	0.000	0.000	0.000	0.000
75	C	76	VAL	0	-0.088	-0.048	31.248	0.003	0.003	0.000	0.000	0.000	0.000
76	C	77	ASP	-1	-0.743	-0.835	31.213	0.017	0.017	0.000	0.000	0.000	0.000
77	C	78	TYR	0	-0.028	-0.035	30.544	0.003	0.003	0.000	0.000	0.000	0.000
78	C	79	THR	0	0.007	-0.004	28.273	-0.003	-0.003	0.000	0.000	0.000	0.000
79	C	80	PHE	0	-0.021	-0.011	28.580	0.002	0.002	0.000	0.000	0.000	0.000
80	C	81	ALA	0	0.050	0.022	27.099	-0.001	-0.001	0.000	0.000	0.000	0.000
81	C	82	GLN	0	-0.019	-0.013	28.676	0.003	0.003	0.000	0.000	0.000	0.000
82	C	83	VAL	0	-0.015	-0.001	23.473	-0.002	-0.002	0.000	0.000	0.000	0.000
83	C	84	SER	0	-0.018	-0.014	26.924	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	85	ILE	0	-0.006	0.021	25.961	-0.003	-0.003	0.000	0.000	0.000	0.000
85	C	86	THR	0	-0.011	-0.047	26.267	-0.007	-0.007	0.000	0.000	0.000	0.000
86	C	87	ASP	-1	-0.836	-0.872	27.650	-0.041	-0.041	0.000	0.000	0.000	0.000
87	C	88	ALA	0	-0.020	-0.005	24.224	0.000	0.000	0.000	0.000	0.000	0.000
88	C	89	VAL	0	0.006	0.001	25.540	0.003	0.003	0.000	0.000	0.000	0.000
89	C	90	VAL	0	0.006	-0.001	23.766	-0.001	-0.001	0.000	0.000	0.000	0.000
90	C	91	ASP	-1	-0.825	-0.901	27.109	-0.009	-0.009	0.000	0.000	0.000	0.000
91	C	92	TYR	0	-0.022	-0.036	24.991	0.005	0.005	0.000	0.000	0.000	0.000
92	C	93	ASN	0	-0.063	-0.028	31.535	0.004	0.004	0.000	0.000	0.000	0.000
93	C	94	GLY	0	0.001	-0.006	35.029	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	95	ASN	0	0.037	0.026	34.994	0.002	0.002	0.000	0.000	0.000	0.000
95	C	96	CYS	0	-0.041	0.001	34.016	-0.002	-0.002	0.000	0.000	0.000	0.000
96	C	97	GLY	0	0.077	0.027	35.778	0.002	0.002	0.000	0.000	0.000	0.000
97	C	98	ASN	0	0.010	0.011	35.831	0.002	0.002	0.000	0.000	0.000	0.000
98	C	99	ILE	0	0.057	0.015	30.444	0.001	0.001	0.000	0.000	0.000	0.000
99	C	100	SER	0	-0.010	-0.016	32.975	0.003	0.003	0.000	0.000	0.000	0.000
100	C	101	ALA	0	0.065	0.029	35.272	0.002	0.002	0.000	0.000	0.000	0.000
101	C	102	GLY	0	-0.025	-0.014	31.629	0.001	0.001	0.000	0.000	0.000	0.000
102	C	103	VAL	0	-0.032	-0.014	31.461	0.004	0.004	0.000	0.000	0.000	0.000
103	C	104	GLY	0	0.062	0.040	32.608	0.003	0.003	0.000	0.000	0.000	0.000
104	C	105	PRO	0	0.000	-0.009	32.719	0.002	0.002	0.000	0.000	0.000	0.000
105	C	106	PHE	0	0.039	0.015	24.848	0.004	0.004	0.000	0.000	0.000	0.000
106	C	107	ALA	0	0.007	-0.002	29.796	0.005	0.005	0.000	0.000	0.000	0.000
107	C	108	ILE	0	0.018	0.016	31.760	0.002	0.002	0.000	0.000	0.000	0.000
108	C	109	ASP	-1	-0.855	-0.939	29.123	0.038	0.038	0.000	0.000	0.000	0.000
109	C	110	GLU	-1	-0.848	-0.918	24.674	0.079	0.079	0.000	0.000	0.000	0.000
110	C	111	SER	0	-0.078	-0.034	28.166	0.002	0.002	0.000	0.000	0.000	0.000
111	C	112	PHE	0	-0.027	-0.006	26.149	0.001	0.001	0.000	0.000	0.000	0.000
112	C	113	VAL	0	0.018	0.019	31.618	-0.003	-0.003	0.000	0.000	0.000	0.000
113	C	114	LYS	1	0.894	0.949	35.166	-0.024	-0.024	0.000	0.000	0.000	0.000
114	C	115	ALA	0	0.042	0.030	36.328	-0.002	-0.002	0.000	0.000	0.000	0.000
115	C	116	VAL	0	-0.053	-0.040	38.194	0.000	0.000	0.000	0.000	0.000	0.000
116	C	117	GLU	-1	-0.826	-0.889	41.611	0.019	0.019	0.000	0.000	0.000	0.000
117	C	118	PRO	0	-0.037	-0.038	43.573	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	119	MET	0	-0.024	-0.004	43.508	0.000	0.000	0.000	0.000	0.000	0.000
119	C	120	THR	0	0.013	0.011	38.817	0.001	0.001	0.000	0.000	0.000	0.000
120	C	121	ARG	1	0.792	0.885	41.325	-0.012	-0.012	0.000	0.000	0.000	0.000
121	C	122	VAL	0	-0.013	-0.005	36.369	0.001	0.001	0.000	0.000	0.000	0.000
122	C	123	CYS	0	-0.075	-0.029	39.591	-0.002	-0.002	0.000	0.000	0.000	0.000
123	C	124	ILE	0	0.014	-0.003	34.914	0.002	0.002	0.000	0.000	0.000	0.000
124	C	125	HIS	0	0.022	-0.009	35.304	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	126	ASN	0	-0.029	-0.018	34.266	0.000	0.000	0.000	0.000	0.000	0.000
126	C	127	THR	0	0.007	-0.020	31.463	-0.001	-0.001	0.000	0.000	0.000	0.000
127	C	128	ASN	0	-0.085	-0.051	31.615	0.001	0.001	0.000	0.000	0.000	0.000
128	C	129	THR	0	-0.059	-0.035	35.051	-0.002	-0.002	0.000	0.000	0.000	0.000
129	C	130	GLY	0	0.009	0.023	37.755	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	131	LYS	1	0.766	0.883	39.351	-0.006	-0.006	0.000	0.000	0.000	0.000
131	C	132	LEU	0	0.038	0.023	39.498	0.001	0.001	0.000	0.000	0.000	0.000
132	C	133	LEU	0	-0.047	-0.019	37.577	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	134	TYR	0	-0.060	-0.058	40.686	0.002	0.002	0.000	0.000	0.000	0.000
134	C	135	ALA	0	0.053	0.020	39.063	-0.001	-0.001	0.000	0.000	0.000	0.000
135	C	136	GLU	-1	-0.884	-0.922	41.077	0.011	0.011	0.000	0.000	0.000	0.000
136	C	137	VAL	0	0.009	-0.003	37.165	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	138	GLU	-1	-0.832	-0.928	40.618	0.012	0.012	0.000	0.000	0.000	0.000
138	C	139	VAL	0	-0.085	-0.049	38.003	0.002	0.002	0.000	0.000	0.000	0.000
139	C	140	GLU	-1	-0.816	-0.893	38.617	0.014	0.014	0.000	0.000	0.000	0.000
140	C	141	ASP	-1	-0.884	-0.933	36.980	0.024	0.024	0.000	0.000	0.000	0.000
141	C	142	GLY	0	-0.068	-0.025	36.230	0.003	0.003	0.000	0.000	0.000	0.000
142	C	143	LYS	1	0.788	0.888	30.343	-0.037	-0.037	0.000	0.000	0.000	0.000
143	C	144	ALA	0	0.045	0.023	33.617	-0.003	-0.003	0.000	0.000	0.000	0.000
144	C	145	LYS	1	0.797	0.902	35.300	-0.014	-0.014	0.000	0.000	0.000	0.000
145	C	146	VAL	0	0.011	-0.008	33.711	-0.001	-0.001	0.000	0.000	0.000	0.000
146	C	147	SER	0	-0.030	-0.014	37.185	-0.002	-0.002	0.000	0.000	0.000	0.000
147	C	148	GLY	0	0.071	0.021	39.937	0.001	0.001	0.000	0.000	0.000	0.000
148	C	149	ASP	-1	-0.913	-0.950	43.205	0.005	0.005	0.000	0.000	0.000	0.000
149	C	150	CYS	0	-0.033	-0.011	43.431	-0.001	-0.001	0.000	0.000	0.000	0.000
150	C	151	LYS	1	0.841	0.919	43.110	0.003	0.003	0.000	0.000	0.000	0.000
151	C	152	ILE	0	-0.003	0.001	39.192	0.000	0.000	0.000	0.000	0.000	0.000
152	C	153	ASP	-1	-0.805	-0.895	42.527	-0.004	-0.004	0.000	0.000	0.000	0.000
153	C	154	GLY	0	0.000	-0.008	40.031	0.000	0.000	0.000	0.000	0.000	0.000
154	C	155	VAL	0	-0.049	-0.020	36.997	0.000	0.000	0.000	0.000	0.000	0.000
155	C	156	PRO	0	-0.015	-0.013	37.213	0.000	0.000	0.000	0.000	0.000	0.000
156	C	157	GLY	0	-0.001	0.006	39.134	0.001	0.001	0.000	0.000	0.000	0.000
157	C	158	THR	0	-0.039	-0.024	41.183	0.000	0.000	0.000	0.000	0.000	0.000
158	C	159	ASN	0	-0.011	-0.006	37.510	0.000	0.000	0.000	0.000	0.000	0.000
159	C	160	ALA	0	0.051	0.046	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
160	C	161	PRO	0	-0.041	-0.009	40.453	0.000	0.000	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.799	-0.915	37.971	0.016	0.016	0.000	0.000	0.000	0.000
162	C	163	LEU	0	-0.066	-0.027	41.705	-0.002	-0.002	0.000	0.000	0.000	0.000
163	C	164	MET	0	0.003	0.024	38.789	0.001	0.001	0.000	0.000	0.000	0.000
164	C	165	ASP	-1	-0.794	-0.929	42.999	0.005	0.005	0.000	0.000	0.000	0.000
165	C	166	PHE	0	-0.009	0.009	40.178	0.001	0.001	0.000	0.000	0.000	0.000
166	C	167	SER	0	0.005	-0.011	45.098	-0.001	-0.001	0.000	0.000	0.000	0.000
167	C	168	ASP	-1	-0.780	-0.849	45.067	0.008	0.008	0.000	0.000	0.000	0.000
168	C	169	THR	0	0.000	-0.016	42.596	0.000	0.000	0.000	0.000	0.000	0.000
169	C	170	ALA	0	-0.035	-0.016	44.968	-0.001	-0.001	0.000	0.000	0.000	0.000
170	C	171	GLY	0	0.007	0.003	48.125	0.000	0.000	0.000	0.000	0.000	0.000
171	C	172	ALA	0	-0.018	-0.001	43.204	0.000	0.000	0.000	0.000	0.000	0.000
172	C	173	ALA	0	0.066	0.036	43.155	0.000	0.000	0.000	0.000	0.000	0.000
173	C	174	THR	0	-0.023	-0.015	44.767	0.000	0.000	0.000	0.000	0.000	0.000
174	C	175	GLY	0	-0.003	-0.002	47.918	0.000	0.000	0.000	0.000	0.000	0.000
175	C	176	LYS	1	0.886	0.940	49.525	0.000	0.000	0.000	0.000	0.000	0.000
176	C	177	VAL	0	0.028	0.030	51.438	-0.001	-0.001	0.000	0.000	0.000	0.000
177	C	333	ASP	-1	-0.870	-0.942	56.334	0.002	0.002	0.000	0.000	0.000	0.000
178	C	334	THR	0	-0.050	-0.030	53.076	0.000	0.000	0.000	0.000	0.000	0.000
179	C	335	VAL	0	-0.024	0.001	52.965	-0.001	-0.001	0.000	0.000	0.000	0.000
180	C	336	ARG	1	0.943	0.957	52.558	0.002	0.002	0.000	0.000	0.000	0.000
181	C	337	ILE	0	0.020	0.015	48.685	0.000	0.000	0.000	0.000	0.000	0.000
182	C	338	GLY	0	0.008	0.010	50.067	0.000	0.000	0.000	0.000	0.000	0.000
183	C	339	HIS	0	-0.024	-0.017	43.735	-0.001	-0.001	0.000	0.000	0.000	0.000
184	C	340	PRO	0	0.016	-0.018	43.057	0.000	0.000	0.000	0.000	0.000	0.000
185	C	341	ALA	0	-0.004	0.012	41.983	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	342	GLY	0	-0.005	0.003	44.057	0.000	0.000	0.000	0.000	0.000	0.000
187	C	343	VAL	0	-0.038	-0.022	47.097	0.000	0.000	0.000	0.000	0.000	0.000
188	C	344	ILE	0	-0.001	-0.003	44.191	0.000	0.000	0.000	0.000	0.000	0.000
189	C	345	PRO	0	-0.015	-0.002	48.129	0.000	0.000	0.000	0.000	0.000	0.000
190	C	346	VAL	0	-0.014	-0.017	47.580	0.000	0.000	0.000	0.000	0.000	0.000
191	C	347	VAL	0	-0.004	0.001	50.151	0.000	0.000	0.000	0.000	0.000	0.000
192	C	348	SER	0	-0.019	-0.006	51.511	0.001	0.001	0.000	0.000	0.000	0.000
193	C	349	ILE	0	0.012	0.008	53.491	0.000	0.000	0.000	0.000	0.000	0.000
194	C	350	VAL	0	0.001	-0.008	56.089	0.000	0.000	0.000	0.000	0.000	0.000
195	C	351	LYS	1	0.847	0.899	57.593	-0.004	-0.004	0.000	0.000	0.000	0.000
196	C	352	ASP	-1	-0.862	-0.925	59.186	0.001	0.001	0.000	0.000	0.000	0.000
197	C	353	GLY	0	-0.010	-0.004	57.026	0.000	0.000	0.000	0.000	0.000	0.000
198	C	354	LYS	1	0.795	0.875	54.269	-0.005	-0.005	0.000	0.000	0.000	0.000
199	C	355	VAL	0	0.019	0.024	50.746	0.000	0.000	0.000	0.000	0.000	0.000
200	C	356	GLU	-1	-0.827	-0.878	53.253	0.005	0.005	0.000	0.000	0.000	0.000
201	C	357	LYS	1	0.922	0.938	49.908	-0.006	-0.006	0.000	0.000	0.000	0.000
202	C	358	ALA	0	-0.017	-0.008	48.139	-0.001	-0.001	0.000	0.000	0.000	0.000
203	C	359	ALA	0	0.007	0.022	46.974	0.000	0.000	0.000	0.000	0.000	0.000
204	C	360	LEU	0	-0.026	-0.019	43.553	-0.001	-0.001	0.000	0.000	0.000	0.000
205	C	361	ILE	0	0.033	0.032	43.967	0.001	0.001	0.000	0.000	0.000	0.000
206	C	362	ARG	1	0.819	0.903	39.321	-0.005	-0.005	0.000	0.000	0.000	0.000
207	C	363	THR	0	0.068	0.012	37.820	0.000	0.000	0.000	0.000	0.000	0.000
208	C	364	ALA	0	0.018	0.011	33.397	-0.001	-0.001	0.000	0.000	0.000	0.000
209	C	365	ARG	1	0.884	0.934	29.074	-0.019	-0.019	0.000	0.000	0.000	0.000
210	C	366	ARG	1	0.851	0.921	25.078	-0.059	-0.059	0.000	0.000	0.000	0.000
211	C	367	ILE	0	-0.101	-0.041	25.550	-0.004	-0.004	0.000	0.000	0.000	0.000
212	C	368	MET	0	-0.010	-0.014	18.389	-0.007	-0.007	0.000	0.000	0.000	0.000
213	C	369	GLU	-1	-0.824	-0.901	21.140	0.072	0.072	0.000	0.000	0.000	0.000
214	C	370	GLY	0	0.016	0.010	17.320	-0.001	-0.001	0.000	0.000	0.000	0.000
215	C	371	TYR	0	-0.041	-0.030	12.743	0.030	0.030	0.000	0.000	0.000	0.000
216	C	372	VAL	0	0.039	0.033	13.906	-0.004	-0.004	0.000	0.000	0.000	0.000
217	C	373	TYR	0	-0.026	-0.021	6.919	0.220	0.220	0.000	0.000	0.000	0.000
218	C	374	VAL	0	0.051	0.028	9.568	-0.115	-0.115	0.000	0.000	0.000	0.000
219	C	375	GLU	-1	-0.801	-0.911	7.965	-0.530	-0.530	0.000	0.000	0.000	0.000
220	C	376	LYS	1	0.869	0.913	3.672	1.338	1.857	0.003	-0.271	-0.251	0.001
221	C	377	ALA	0	0.008	0.012	8.990	0.125	0.125	0.000	0.000	0.000	0.000
222	C	378	LYS	1	0.780	0.885	10.659	0.458	0.458	0.000	0.000	0.000	0.000
223	C	379	LEU	0	-0.001	0.003	11.274	0.055	0.055	0.000	0.000	0.000	0.000
224	C	380	VAL	0	-0.039	-0.003	13.964	0.048	0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:2:SER)