FMO DATABASE

FMODB ID: YV1Q2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2435640.543677
FMO2-HF: Nuclear repulsion	2351639.604066
FMO2-HF: Total energy	-84000.939611
FMO2-MP2: Total energy	-84243.270938

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.
1.394	4.435	0.162	-1.45	-1.751	0.005

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 : 0.000 / q_NPA : -0.005

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	-0.017	-0.016	3.683	-1.234	0.890	0.000	-1.076	-1.048	0.002
4	C	5	MET	0	-0.053	-0.025	4.476	2.794	2.981	0.000	-0.028	-0.158	0.000
5	C	6	ARG	1	0.918	0.954	6.835	-2.736	-2.736	0.000	0.000	0.000	0.000
6	C	7	ILE	0	0.010	0.014	9.625	-0.096	-0.096	0.000	0.000	0.000	0.000
7	C	8	PRO	0	0.000	0.017	13.288	0.016	0.016	0.000	0.000	0.000	0.000
8	C	9	CYS	0	-0.023	-0.005	16.164	-0.069	-0.069	0.000	0.000	0.000	0.000
9	C	10	VAL	0	0.020	0.021	18.653	0.017	0.017	0.000	0.000	0.000	0.000
10	C	11	ILE	0	0.004	0.012	20.418	-0.026	-0.026	0.000	0.000	0.000	0.000
11	C	12	MET	0	-0.028	-0.011	24.065	0.001	0.001	0.000	0.000	0.000	0.000
12	C	13	ARG	1	0.868	0.944	27.844	-0.122	-0.122	0.000	0.000	0.000	0.000
13	C	14	ALA	0	0.015	0.010	31.068	0.002	0.002	0.000	0.000	0.000	0.000
14	C	15	GLY	0	0.054	0.012	33.066	-0.008	-0.008	0.000	0.000	0.000	0.000
15	C	16	THR	0	-0.075	-0.046	35.891	0.004	0.004	0.000	0.000	0.000	0.000
16	C	17	SER	0	-0.046	-0.018	32.070	-0.007	-0.007	0.000	0.000	0.000	0.000
17	C	18	LYS	1	0.950	0.974	26.405	-0.139	-0.139	0.000	0.000	0.000	0.000
18	C	19	GLY	0	0.016	0.008	27.406	-0.011	-0.011	0.000	0.000	0.000	0.000
19	C	20	ILE	0	-0.002	0.003	20.631	0.020	0.020	0.000	0.000	0.000	0.000
20	C	21	PHE	0	0.000	-0.018	23.450	-0.021	-0.021	0.000	0.000	0.000	0.000
21	C	22	LEU	0	0.008	0.000	18.692	0.039	0.039	0.000	0.000	0.000	0.000
22	C	23	LYS	1	0.949	0.974	21.260	-0.351	-0.351	0.000	0.000	0.000	0.000
23	C	24	GLY	0	0.008	-0.004	21.020	0.016	0.016	0.000	0.000	0.000	0.000
24	C	25	ASN	0	-0.043	-0.043	20.446	-0.023	-0.023	0.000	0.000	0.000	0.000
25	C	26	ASP	-1	-0.895	-0.935	16.886	0.445	0.445	0.000	0.000	0.000	0.000
26	C	27	LEU	0	-0.016	-0.014	16.039	0.042	0.042	0.000	0.000	0.000	0.000
27	C	28	PRO	0	-0.013	0.000	15.454	-0.013	-0.013	0.000	0.000	0.000	0.000
28	C	29	ALA	0	0.012	0.014	17.874	-0.005	-0.005	0.000	0.000	0.000	0.000
29	C	30	ASP	-1	-0.847	-0.930	19.829	-0.063	-0.063	0.000	0.000	0.000	0.000
30	C	31	GLN	0	0.033	0.004	20.802	0.019	0.019	0.000	0.000	0.000	0.000
31	C	32	GLU	-1	-0.816	-0.865	20.206	-0.157	-0.157	0.000	0.000	0.000	0.000
32	C	33	LEU	0	-0.005	-0.012	14.436	-0.002	-0.002	0.000	0.000	0.000	0.000
33	C	34	ARG	1	0.826	0.900	17.719	-0.101	-0.101	0.000	0.000	0.000	0.000
34	C	35	ASP	-1	-0.773	-0.884	19.661	0.044	0.044	0.000	0.000	0.000	0.000
35	C	36	LYS	1	0.816	0.886	16.897	0.216	0.216	0.000	0.000	0.000	0.000
36	C	37	VAL	0	-0.018	-0.012	13.941	0.002	0.002	0.000	0.000	0.000	0.000
37	C	38	ILE	0	0.026	0.024	16.370	0.052	0.052	0.000	0.000	0.000	0.000
38	C	39	LEU	0	-0.012	-0.006	19.406	0.016	0.016	0.000	0.000	0.000	0.000
39	C	40	ARG	1	0.797	0.887	14.184	0.110	0.110	0.000	0.000	0.000	0.000
40	C	41	ILE	0	0.002	0.019	15.642	0.032	0.032	0.000	0.000	0.000	0.000
41	C	42	PHE	0	-0.006	-0.015	17.071	0.020	0.020	0.000	0.000	0.000	0.000
42	C	43	GLY	0	0.012	0.028	19.041	0.002	0.002	0.000	0.000	0.000	0.000
43	C	44	SER	0	-0.060	-0.038	19.950	-0.013	-0.013	0.000	0.000	0.000	0.000
44	C	45	PRO	0	-0.072	-0.034	20.922	-0.012	-0.012	0.000	0.000	0.000	0.000
45	C	46	ASP	-1	-0.821	-0.948	23.171	-0.061	-0.061	0.000	0.000	0.000	0.000
46	C	47	VAL	0	-0.026	-0.019	25.120	0.017	0.017	0.000	0.000	0.000	0.000
47	C	48	ARG	1	0.897	0.934	25.018	0.045	0.045	0.000	0.000	0.000	0.000
48	C	49	GLN	0	-0.009	0.001	22.813	0.025	0.025	0.000	0.000	0.000	0.000
49	C	50	ILE	0	-0.022	-0.009	20.258	0.020	0.020	0.000	0.000	0.000	0.000
50	C	51	ASP	-1	-0.880	-0.926	15.324	-0.097	-0.097	0.000	0.000	0.000	0.000
51	C	52	GLY	0	0.022	0.000	16.820	-0.001	-0.001	0.000	0.000	0.000	0.000
52	C	53	LEU	0	-0.051	-0.037	17.532	0.006	0.006	0.000	0.000	0.000	0.000
53	C	54	ALA	0	-0.078	-0.013	19.994	-0.002	-0.002	0.000	0.000	0.000	0.000
54	C	55	GLY	0	0.005	-0.001	23.533	-0.004	-0.004	0.000	0.000	0.000	0.000
55	C	56	ALA	0	-0.003	0.001	26.135	-0.008	-0.008	0.000	0.000	0.000	0.000
56	C	57	ASP	-1	-0.841	-0.904	27.861	0.040	0.040	0.000	0.000	0.000	0.000
57	C	58	PRO	0	0.071	0.019	30.120	0.009	0.009	0.000	0.000	0.000	0.000
58	C	59	LEU	0	-0.072	-0.040	31.632	0.007	0.007	0.000	0.000	0.000	0.000
59	C	60	THR	0	-0.083	-0.059	27.918	0.013	0.013	0.000	0.000	0.000	0.000
60	C	61	SER	0	0.064	0.034	26.160	0.015	0.015	0.000	0.000	0.000	0.000
61	C	62	LYS	1	0.824	0.912	27.188	-0.082	-0.082	0.000	0.000	0.000	0.000
62	C	63	LEU	0	-0.001	0.002	22.802	0.019	0.019	0.000	0.000	0.000	0.000
63	C	64	ALA	0	-0.009	0.001	25.785	-0.017	-0.017	0.000	0.000	0.000	0.000
64	C	65	ILE	0	-0.005	-0.005	23.465	0.024	0.024	0.000	0.000	0.000	0.000
65	C	66	ILE	0	-0.014	-0.008	25.362	-0.018	-0.018	0.000	0.000	0.000	0.000
66	C	67	GLY	0	0.023	0.005	25.659	0.023	0.023	0.000	0.000	0.000	0.000
67	C	68	PRO	0	0.005	-0.005	26.877	-0.005	-0.005	0.000	0.000	0.000	0.000
68	C	69	SER	0	-0.003	0.000	30.131	-0.007	-0.007	0.000	0.000	0.000	0.000
69	C	70	THR	0	-0.042	-0.022	32.960	-0.002	-0.002	0.000	0.000	0.000	0.000
70	C	71	HIS	0	-0.010	-0.002	34.785	-0.006	-0.006	0.000	0.000	0.000	0.000
71	C	72	PRO	0	-0.034	-0.022	38.322	0.004	0.004	0.000	0.000	0.000	0.000
72	C	73	ASP	-1	-0.889	-0.933	40.818	0.058	0.058	0.000	0.000	0.000	0.000
73	C	74	ALA	0	-0.050	-0.028	37.273	0.001	0.001	0.000	0.000	0.000	0.000
74	C	75	ASP	-1	-0.822	-0.888	36.092	0.100	0.100	0.000	0.000	0.000	0.000
75	C	76	VAL	0	-0.099	-0.064	31.040	0.009	0.009	0.000	0.000	0.000	0.000
76	C	77	ASP	-1	-0.755	-0.850	30.827	0.079	0.079	0.000	0.000	0.000	0.000
77	C	78	TYR	0	-0.030	-0.031	30.196	0.015	0.015	0.000	0.000	0.000	0.000
78	C	79	THR	0	-0.016	-0.010	27.934	-0.011	-0.011	0.000	0.000	0.000	0.000
79	C	80	PHE	0	-0.004	-0.004	28.510	0.013	0.013	0.000	0.000	0.000	0.000
80	C	81	ALA	0	0.046	0.021	26.812	-0.010	-0.010	0.000	0.000	0.000	0.000
81	C	82	GLN	0	-0.017	0.003	28.592	0.015	0.015	0.000	0.000	0.000	0.000
82	C	83	VAL	0	-0.005	0.004	23.512	-0.012	-0.012	0.000	0.000	0.000	0.000
83	C	84	SER	0	-0.011	-0.013	26.924	0.005	0.005	0.000	0.000	0.000	0.000
84	C	85	ILE	0	0.013	0.039	26.283	-0.001	-0.001	0.000	0.000	0.000	0.000
85	C	86	THR	0	-0.008	-0.025	26.514	-0.008	-0.008	0.000	0.000	0.000	0.000
86	C	87	ASP	-1	-0.825	-0.881	28.146	-0.045	-0.045	0.000	0.000	0.000	0.000
87	C	88	ALA	0	-0.038	-0.004	24.180	0.010	0.010	0.000	0.000	0.000	0.000
88	C	89	VAL	0	-0.011	-0.020	25.481	-0.003	-0.003	0.000	0.000	0.000	0.000
89	C	90	VAL	0	-0.011	-0.006	23.366	0.011	0.011	0.000	0.000	0.000	0.000
90	C	91	ASP	-1	-0.826	-0.901	26.766	0.014	0.014	0.000	0.000	0.000	0.000
91	C	92	TYR	0	-0.049	-0.046	24.565	0.018	0.018	0.000	0.000	0.000	0.000
92	C	93	ASN	0	-0.040	-0.019	31.283	0.003	0.003	0.000	0.000	0.000	0.000
93	C	94	GLY	0	0.024	0.017	34.986	0.000	0.000	0.000	0.000	0.000	0.000
94	C	95	ASN	0	0.026	0.004	35.015	0.011	0.011	0.000	0.000	0.000	0.000
95	C	96	CYS	0	-0.042	0.000	33.781	-0.003	-0.003	0.000	0.000	0.000	0.000
96	C	97	GLY	0	0.072	0.028	35.792	0.006	0.006	0.000	0.000	0.000	0.000
97	C	98	ASN	0	0.016	-0.005	35.813	0.004	0.004	0.000	0.000	0.000	0.000
98	C	99	ILE	0	0.066	0.022	29.763	0.006	0.006	0.000	0.000	0.000	0.000
99	C	100	SER	0	-0.018	-0.012	32.632	0.008	0.008	0.000	0.000	0.000	0.000
100	C	101	ALA	0	0.028	0.002	34.840	0.002	0.002	0.000	0.000	0.000	0.000
101	C	102	GLY	0	-0.011	0.001	31.529	0.004	0.004	0.000	0.000	0.000	0.000
102	C	103	VAL	0	-0.022	-0.007	31.137	0.011	0.011	0.000	0.000	0.000	0.000
103	C	104	GLY	0	0.067	0.043	32.042	0.008	0.008	0.000	0.000	0.000	0.000
104	C	105	PRO	0	0.022	-0.002	32.629	0.007	0.007	0.000	0.000	0.000	0.000
105	C	106	PHE	0	0.027	0.011	24.439	0.012	0.012	0.000	0.000	0.000	0.000
106	C	107	ALA	0	0.025	0.001	29.219	0.013	0.013	0.000	0.000	0.000	0.000
107	C	108	ILE	0	0.002	0.007	31.215	0.004	0.004	0.000	0.000	0.000	0.000
108	C	109	ASP	-1	-0.848	-0.936	28.933	0.188	0.188	0.000	0.000	0.000	0.000
109	C	110	GLU	-1	-0.862	-0.907	24.477	0.313	0.313	0.000	0.000	0.000	0.000
110	C	111	SER	0	-0.107	-0.048	28.015	0.001	0.001	0.000	0.000	0.000	0.000
111	C	112	PHE	0	-0.028	-0.011	26.051	0.000	0.000	0.000	0.000	0.000	0.000
112	C	113	VAL	0	0.018	0.011	31.529	-0.011	-0.011	0.000	0.000	0.000	0.000
113	C	114	LYS	1	0.909	0.963	34.765	-0.105	-0.105	0.000	0.000	0.000	0.000
114	C	115	ALA	0	0.023	0.017	36.202	-0.005	-0.005	0.000	0.000	0.000	0.000
115	C	116	VAL	0	-0.061	-0.044	37.994	-0.002	-0.002	0.000	0.000	0.000	0.000
116	C	117	GLU	-1	-0.783	-0.905	41.273	0.108	0.108	0.000	0.000	0.000	0.000
117	C	118	PRO	0	-0.071	-0.043	43.207	-0.004	-0.004	0.000	0.000	0.000	0.000
118	C	119	MET	0	-0.008	0.016	43.089	0.004	0.004	0.000	0.000	0.000	0.000
119	C	120	THR	0	0.010	0.012	38.469	0.000	0.000	0.000	0.000	0.000	0.000
120	C	121	ARG	1	0.806	0.895	41.027	-0.069	-0.069	0.000	0.000	0.000	0.000
121	C	122	VAL	0	-0.003	-0.001	35.746	0.003	0.003	0.000	0.000	0.000	0.000
122	C	123	CYS	0	-0.092	-0.041	39.099	-0.006	-0.006	0.000	0.000	0.000	0.000
123	C	124	ILE	0	0.009	-0.003	34.663	0.005	0.005	0.000	0.000	0.000	0.000
124	C	125	HIS	0	0.027	-0.008	34.784	-0.014	-0.014	0.000	0.000	0.000	0.000
125	C	126	ASN	0	-0.050	-0.024	34.098	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	127	THR	0	0.033	0.017	31.110	-0.003	-0.003	0.000	0.000	0.000	0.000
127	C	128	ASN	0	-0.084	-0.054	31.526	0.001	0.001	0.000	0.000	0.000	0.000
128	C	129	THR	0	-0.059	-0.030	34.882	-0.008	-0.008	0.000	0.000	0.000	0.000
129	C	130	GLY	0	0.025	0.027	37.589	-0.005	-0.005	0.000	0.000	0.000	0.000
130	C	131	LYS	1	0.808	0.903	39.065	-0.039	-0.039	0.000	0.000	0.000	0.000
131	C	132	LEU	0	0.058	0.028	39.287	0.004	0.004	0.000	0.000	0.000	0.000
132	C	133	LEU	0	-0.071	-0.035	37.339	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	134	TYR	0	-0.032	-0.025	40.456	0.005	0.005	0.000	0.000	0.000	0.000
134	C	135	ALA	0	0.047	0.032	38.639	-0.002	-0.002	0.000	0.000	0.000	0.000
135	C	136	GLU	-1	-0.883	-0.917	40.588	0.070	0.070	0.000	0.000	0.000	0.000
136	C	137	VAL	0	-0.007	-0.022	36.727	0.000	0.000	0.000	0.000	0.000	0.000
137	C	138	GLU	-1	-0.825	-0.912	40.170	0.089	0.089	0.000	0.000	0.000	0.000
138	C	139	VAL	0	-0.089	-0.039	37.539	0.008	0.008	0.000	0.000	0.000	0.000
139	C	140	GLU	-1	-0.833	-0.896	38.183	0.107	0.107	0.000	0.000	0.000	0.000
140	C	141	ASP	-1	-0.889	-0.940	36.911	0.135	0.135	0.000	0.000	0.000	0.000
141	C	142	GLY	0	-0.088	-0.051	35.374	0.009	0.009	0.000	0.000	0.000	0.000
142	C	143	LYS	1	0.836	0.924	29.560	-0.180	-0.180	0.000	0.000	0.000	0.000
143	C	144	ALA	0	0.021	0.015	33.634	-0.011	-0.011	0.000	0.000	0.000	0.000
144	C	145	LYS	1	0.806	0.891	35.149	-0.104	-0.104	0.000	0.000	0.000	0.000
145	C	146	VAL	0	0.016	0.004	33.410	0.000	0.000	0.000	0.000	0.000	0.000
146	C	147	SER	0	-0.033	-0.020	36.768	-0.003	-0.003	0.000	0.000	0.000	0.000
147	C	148	GLY	0	0.075	0.029	39.803	-0.001	-0.001	0.000	0.000	0.000	0.000
148	C	149	ASP	-1	-0.956	-0.975	43.347	0.077	0.077	0.000	0.000	0.000	0.000
149	C	150	CYS	0	-0.006	0.010	43.436	-0.006	-0.006	0.000	0.000	0.000	0.000
150	C	151	LYS	1	0.846	0.917	43.146	-0.060	-0.060	0.000	0.000	0.000	0.000
151	C	152	ILE	0	0.012	0.013	38.868	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	153	ASP	-1	-0.804	-0.904	42.416	0.056	0.056	0.000	0.000	0.000	0.000
153	C	154	GLY	0	-0.001	-0.010	40.106	0.000	0.000	0.000	0.000	0.000	0.000
154	C	155	VAL	0	-0.051	-0.022	36.692	0.004	0.004	0.000	0.000	0.000	0.000
155	C	156	PRO	0	-0.039	-0.022	37.400	-0.003	-0.003	0.000	0.000	0.000	0.000
156	C	157	GLY	0	-0.003	0.006	39.222	0.005	0.005	0.000	0.000	0.000	0.000
157	C	158	THR	0	-0.029	-0.005	41.552	-0.003	-0.003	0.000	0.000	0.000	0.000
158	C	159	ASN	0	-0.012	-0.017	37.309	0.006	0.006	0.000	0.000	0.000	0.000
159	C	160	ALA	0	0.038	0.030	39.297	-0.006	-0.006	0.000	0.000	0.000	0.000
160	C	161	PRO	0	-0.053	-0.025	40.326	0.001	0.001	0.000	0.000	0.000	0.000
161	C	162	GLU	-1	-0.798	-0.912	37.580	0.106	0.106	0.000	0.000	0.000	0.000
162	C	163	LEU	0	-0.056	-0.014	41.525	-0.004	-0.004	0.000	0.000	0.000	0.000
163	C	164	MET	0	0.008	0.016	38.051	0.004	0.004	0.000	0.000	0.000	0.000
164	C	165	ASP	-1	-0.796	-0.925	42.573	0.050	0.050	0.000	0.000	0.000	0.000
165	C	166	PHE	0	-0.016	-0.017	39.838	0.002	0.002	0.000	0.000	0.000	0.000
166	C	167	SER	0	-0.011	-0.003	44.833	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	168	ASP	-1	-0.803	-0.873	44.992	0.047	0.047	0.000	0.000	0.000	0.000
168	C	169	THR	0	-0.037	-0.048	42.613	0.000	0.000	0.000	0.000	0.000	0.000
169	C	170	ALA	0	-0.024	-0.006	44.826	-0.003	-0.003	0.000	0.000	0.000	0.000
170	C	171	GLY	0	-0.030	-0.020	47.506	0.000	0.000	0.000	0.000	0.000	0.000
171	C	172	ALA	0	-0.022	-0.018	43.353	-0.002	-0.002	0.000	0.000	0.000	0.000
172	C	173	ALA	0	0.043	0.033	43.008	0.000	0.000	0.000	0.000	0.000	0.000
173	C	174	THR	0	-0.025	-0.019	44.239	-0.001	-0.001	0.000	0.000	0.000	0.000
174	C	175	GLY	0	0.037	0.027	47.712	-0.002	-0.002	0.000	0.000	0.000	0.000
175	C	176	LYS	1	0.874	0.918	48.860	-0.015	-0.015	0.000	0.000	0.000	0.000
176	C	177	VAL	0	0.037	0.046	50.936	0.000	0.000	0.000	0.000	0.000	0.000
177	C	333	ASP	-1	-0.897	-0.950	56.270	0.036	0.036	0.000	0.000	0.000	0.000
178	C	334	THR	0	-0.044	-0.030	52.551	0.000	0.000	0.000	0.000	0.000	0.000
179	C	335	VAL	0	-0.062	-0.024	52.953	-0.002	-0.002	0.000	0.000	0.000	0.000
180	C	336	ARG	1	0.930	0.956	52.510	-0.032	-0.032	0.000	0.000	0.000	0.000
181	C	337	ILE	0	0.055	0.017	48.421	-0.002	-0.002	0.000	0.000	0.000	0.000
182	C	338	GLY	0	-0.016	0.007	50.098	0.002	0.002	0.000	0.000	0.000	0.000
183	C	339	HIS	0	0.006	0.007	43.425	-0.003	-0.003	0.000	0.000	0.000	0.000
184	C	340	PRO	0	0.028	-0.009	43.288	0.000	0.000	0.000	0.000	0.000	0.000
185	C	341	ALA	0	-0.010	0.006	42.658	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	342	GLY	0	-0.015	0.001	44.719	0.003	0.003	0.000	0.000	0.000	0.000
187	C	343	VAL	0	-0.047	-0.030	47.574	-0.003	-0.003	0.000	0.000	0.000	0.000
188	C	344	ILE	0	-0.024	-0.022	44.275	0.003	0.003	0.000	0.000	0.000	0.000
189	C	345	PRO	0	-0.031	0.006	48.296	-0.003	-0.003	0.000	0.000	0.000	0.000
190	C	346	VAL	0	0.001	-0.007	47.578	0.003	0.003	0.000	0.000	0.000	0.000
191	C	347	VAL	0	0.005	-0.004	50.034	-0.003	-0.003	0.000	0.000	0.000	0.000
192	C	348	SER	0	0.000	0.002	52.089	0.000	0.000	0.000	0.000	0.000	0.000
193	C	349	ILE	0	0.055	0.016	53.236	0.000	0.000	0.000	0.000	0.000	0.000
194	C	350	VAL	0	-0.031	-0.012	55.859	0.000	0.000	0.000	0.000	0.000	0.000
195	C	351	LYS	1	0.841	0.899	57.648	-0.033	-0.033	0.000	0.000	0.000	0.000
196	C	352	ASP	-1	-0.917	-0.961	59.449	0.020	0.020	0.000	0.000	0.000	0.000
197	C	353	GLY	0	0.053	0.039	56.489	0.000	0.000	0.000	0.000	0.000	0.000
198	C	354	LYS	1	0.814	0.897	54.117	-0.036	-0.036	0.000	0.000	0.000	0.000
199	C	355	VAL	0	0.009	0.005	50.451	-0.001	-0.001	0.000	0.000	0.000	0.000
200	C	356	GLU	-1	-0.849	-0.892	52.419	0.037	0.037	0.000	0.000	0.000	0.000
201	C	357	LYS	1	0.952	0.948	49.592	-0.052	-0.052	0.000	0.000	0.000	0.000
202	C	358	ALA	0	-0.007	0.005	47.952	-0.003	-0.003	0.000	0.000	0.000	0.000
203	C	359	ALA	0	0.013	0.028	46.658	0.003	0.003	0.000	0.000	0.000	0.000
204	C	360	LEU	0	-0.015	-0.010	43.325	-0.003	-0.003	0.000	0.000	0.000	0.000
205	C	361	ILE	0	0.035	0.029	43.972	0.003	0.003	0.000	0.000	0.000	0.000
206	C	362	ARG	1	0.819	0.904	39.073	-0.074	-0.074	0.000	0.000	0.000	0.000
207	C	363	THR	0	0.092	0.029	37.517	0.003	0.003	0.000	0.000	0.000	0.000
208	C	364	ALA	0	0.009	0.013	33.339	0.000	0.000	0.000	0.000	0.000	0.000
209	C	365	ARG	1	0.919	0.965	29.331	-0.172	-0.172	0.000	0.000	0.000	0.000
210	C	366	ARG	1	0.866	0.918	24.772	-0.264	-0.264	0.000	0.000	0.000	0.000
211	C	367	ILE	0	-0.095	-0.047	25.814	-0.008	-0.008	0.000	0.000	0.000	0.000
212	C	368	MET	0	-0.016	-0.018	18.608	-0.004	-0.004	0.000	0.000	0.000	0.000
213	C	369	GLU	-1	-0.807	-0.888	20.916	0.313	0.313	0.000	0.000	0.000	0.000
214	C	370	GLY	0	0.004	0.003	17.192	0.012	0.012	0.000	0.000	0.000	0.000
215	C	371	TYR	0	-0.024	-0.029	12.201	0.045	0.045	0.000	0.000	0.000	0.000
216	C	372	VAL	0	0.019	0.020	13.431	0.037	0.037	0.000	0.000	0.000	0.000
217	C	373	TYR	0	-0.030	-0.014	7.110	0.394	0.394	0.000	0.000	0.000	0.000
218	C	374	VAL	0	0.081	0.043	9.475	-0.239	-0.239	0.000	0.000	0.000	0.000
219	C	375	GLU	-1	-0.789	-0.895	8.376	-0.583	-0.583	0.000	0.000	0.000	0.000
220	C	376	LYS	1	0.872	0.915	2.790	1.255	1.985	0.162	-0.346	-0.545	0.003
221	C	377	ALA	0	0.024	0.016	8.421	0.137	0.137	0.000	0.000	0.000	0.000
222	C	378	LYS	1	0.818	0.903	10.401	0.687	0.687	0.000	0.000	0.000	0.000
223	C	379	LEU	0	-0.027	-0.009	10.823	0.154	0.154	0.000	0.000	0.000	0.000
224	C	380	VAL	0	-0.037	-0.001	13.751	0.035	0.035	0.000	0.000	0.000	0.000

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