FMO DATABASE

FMODB ID: 892JY

Calculation Name: 5CFC-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CFC

Chain ID: C

ChEMBL ID:

UniProt ID: C0MHL9

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3350903.731242
FMO2-HF: Nuclear repulsion	3250536.618502
FMO2-HF: Total energy	-100367.112739
FMO2-MP2: Total energy	-100661.682964

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:11:SER)

Summations of interaction energy for fragment #1(C:11: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.
-15.939	-10.473	0.798	-2.391	-3.872	0.018

Interaction energy analysis for fragmet #1(C:11:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.007

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	13	ARG	1	0.783	0.863	2.776	-13.628	-9.083	0.471	-2.105	-2.911	0.019
4	C	14	VAL	0	0.014	0.016	2.402	-1.853	-1.035	0.329	-0.275	-0.872	-0.001
5	C	15	SER	0	-0.055	-0.027	4.782	-0.546	-0.546	-0.001	-0.005	0.007	0.000
6	C	16	SER	0	0.018	0.006	8.513	0.058	0.058	0.000	0.000	0.000	0.000
7	C	17	ASP	-1	-0.803	-0.870	11.723	0.201	0.201	0.000	0.000	0.000	0.000
8	C	18	THR	0	0.009	0.004	15.169	-0.001	-0.001	0.000	0.000	0.000	0.000
9	C	19	ALA	0	-0.008	0.006	18.442	0.006	0.006	0.000	0.000	0.000	0.000
10	C	20	GLY	0	0.064	0.047	21.821	0.008	0.008	0.000	0.000	0.000	0.000
11	C	21	ASN	0	0.000	0.010	23.474	0.000	0.000	0.000	0.000	0.000	0.000
12	C	22	THR	0	-0.042	-0.031	21.318	0.015	0.015	0.000	0.000	0.000	0.000
13	C	23	ALA	0	0.065	0.007	16.329	-0.017	-0.017	0.000	0.000	0.000	0.000
14	C	24	THR	0	-0.043	0.008	14.887	0.007	0.007	0.000	0.000	0.000	0.000
15	C	25	ASN	0	0.039	-0.001	10.719	-0.104	-0.104	0.000	0.000	0.000	0.000
16	C	26	THR	0	-0.012	-0.015	8.399	0.190	0.190	0.000	0.000	0.000	0.000
17	C	27	GLN	0	0.029	-0.005	5.048	-0.589	-0.589	0.000	0.000	0.000	0.000
18	C	28	SER	0	0.022	0.032	4.651	1.222	1.325	-0.001	-0.006	-0.096	0.000
19	C	29	THR	0	0.001	0.031	6.784	-0.563	-0.563	0.000	0.000	0.000	0.000
20	C	30	VAL	0	0.027	-0.001	7.816	1.014	1.014	0.000	0.000	0.000	0.000
21	C	31	GLY	0	0.040	0.027	10.245	-0.341	-0.341	0.000	0.000	0.000	0.000
22	C	32	ARG	1	0.914	0.967	11.925	-0.488	-0.488	0.000	0.000	0.000	0.000
23	C	33	LEU	0	-0.042	-0.013	15.416	-0.061	-0.061	0.000	0.000	0.000	0.000
24	C	34	PHE	0	-0.004	-0.018	17.903	-0.028	-0.028	0.000	0.000	0.000	0.000
25	C	35	GLY	0	0.065	0.019	21.580	-0.012	-0.012	0.000	0.000	0.000	0.000
26	C	36	PHE	0	-0.013	-0.030	24.635	-0.021	-0.021	0.000	0.000	0.000	0.000
27	C	37	GLY	0	0.003	0.014	23.651	-0.021	-0.021	0.000	0.000	0.000	0.000
28	C	38	GLN	0	-0.010	-0.008	24.714	-0.027	-0.027	0.000	0.000	0.000	0.000
29	C	39	ARG	1	0.856	0.931	22.525	-0.124	-0.124	0.000	0.000	0.000	0.000
30	C	40	HIS	0	-0.027	-0.016	26.586	-0.021	-0.021	0.000	0.000	0.000	0.000
31	C	41	LYS	1	0.914	0.930	28.564	-0.069	-0.069	0.000	0.000	0.000	0.000
32	C	42	GLY	0	0.036	0.025	30.578	-0.009	-0.009	0.000	0.000	0.000	0.000
33	C	43	LYS	1	0.916	0.971	32.757	-0.050	-0.050	0.000	0.000	0.000	0.000
34	C	44	HIS	0	0.053	0.009	36.073	0.007	0.007	0.000	0.000	0.000	0.000
35	C	45	PRO	0	-0.037	-0.004	39.074	0.000	0.000	0.000	0.000	0.000	0.000
36	C	46	ALA	0	0.038	0.008	40.953	-0.003	-0.003	0.000	0.000	0.000	0.000
37	C	47	SER	0	-0.005	-0.006	43.861	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	48	CYS	0	-0.080	-0.028	44.109	0.002	0.002	0.000	0.000	0.000	0.000
39	C	49	ALA	0	0.043	0.027	46.028	-0.001	-0.001	0.000	0.000	0.000	0.000
40	C	50	ASP	-1	-0.834	-0.909	45.576	0.042	0.042	0.000	0.000	0.000	0.000
41	C	51	THR	0	-0.008	-0.017	42.848	0.001	0.001	0.000	0.000	0.000	0.000
42	C	52	ALA	0	-0.014	-0.003	39.684	0.000	0.000	0.000	0.000	0.000	0.000
43	C	53	THR	0	0.006	0.022	37.829	-0.005	-0.005	0.000	0.000	0.000	0.000
44	C	54	ASP	-1	-0.861	-0.954	34.874	0.044	0.044	0.000	0.000	0.000	0.000
45	C	55	LYS	1	0.934	0.972	32.074	-0.029	-0.029	0.000	0.000	0.000	0.000
46	C	56	VAL	0	0.053	0.042	32.949	-0.007	-0.007	0.000	0.000	0.000	0.000
47	C	57	LEU	0	0.082	0.028	26.882	0.009	0.009	0.000	0.000	0.000	0.000
48	C	58	ALA	0	-0.034	-0.022	28.724	0.008	0.008	0.000	0.000	0.000	0.000
49	C	59	ALA	0	-0.036	-0.021	30.341	0.008	0.008	0.000	0.000	0.000	0.000
50	C	60	GLU	-1	-0.926	-0.962	26.843	0.078	0.078	0.000	0.000	0.000	0.000
51	C	61	ARG	1	0.864	0.931	24.026	-0.119	-0.119	0.000	0.000	0.000	0.000
52	C	62	TYR	0	-0.059	-0.077	17.804	0.032	0.032	0.000	0.000	0.000	0.000
53	C	63	TYR	0	0.002	-0.006	22.794	-0.018	-0.018	0.000	0.000	0.000	0.000
54	C	64	THR	0	0.008	0.003	20.772	0.025	0.025	0.000	0.000	0.000	0.000
55	C	65	ILE	0	-0.004	0.007	23.331	-0.026	-0.026	0.000	0.000	0.000	0.000
56	C	66	LYS	1	0.972	0.982	23.978	-0.202	-0.202	0.000	0.000	0.000	0.000
57	C	67	LEU	0	-0.027	-0.016	23.293	-0.015	-0.015	0.000	0.000	0.000	0.000
58	C	68	ALA	0	0.038	0.017	25.360	-0.020	-0.020	0.000	0.000	0.000	0.000
59	C	69	SER	0	0.025	0.023	25.224	0.020	0.020	0.000	0.000	0.000	0.000
60	C	70	TRP	0	-0.029	-0.013	20.202	0.000	0.000	0.000	0.000	0.000	0.000
61	C	71	THR	0	-0.015	-0.025	25.896	-0.005	-0.005	0.000	0.000	0.000	0.000
62	C	72	LYS	1	0.899	0.935	27.770	-0.254	-0.254	0.000	0.000	0.000	0.000
63	C	73	THR	0	-0.031	-0.016	29.359	-0.005	-0.005	0.000	0.000	0.000	0.000
64	C	74	GLN	0	0.060	0.067	28.633	0.005	0.005	0.000	0.000	0.000	0.000
65	C	75	GLU	-1	-0.841	-0.929	30.055	0.217	0.217	0.000	0.000	0.000	0.000
66	C	76	SER	0	-0.041	-0.053	28.423	0.006	0.006	0.000	0.000	0.000	0.000
67	C	77	PHE	0	-0.018	-0.032	28.891	-0.019	-0.019	0.000	0.000	0.000	0.000
68	C	78	ASP	-1	-0.754	-0.819	30.348	0.219	0.219	0.000	0.000	0.000	0.000
69	C	79	HIS	0	-0.083	-0.078	28.780	0.018	0.018	0.000	0.000	0.000	0.000
70	C	80	ILE	0	0.042	0.051	27.424	-0.019	-0.019	0.000	0.000	0.000	0.000
71	C	81	ARG	1	0.773	0.864	28.496	-0.168	-0.168	0.000	0.000	0.000	0.000
72	C	82	VAL	0	0.014	-0.001	26.727	-0.011	-0.011	0.000	0.000	0.000	0.000
73	C	83	PRO	0	0.040	0.022	29.814	0.005	0.005	0.000	0.000	0.000	0.000
74	C	84	LEU	0	-0.014	0.016	27.304	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	85	PRO	0	0.040	-0.013	31.806	-0.004	-0.004	0.000	0.000	0.000	0.000
76	C	86	HIS	0	0.015	-0.007	32.886	0.002	0.002	0.000	0.000	0.000	0.000
77	C	87	ALA	0	-0.017	0.014	30.026	-0.005	-0.005	0.000	0.000	0.000	0.000
78	C	88	LEU	0	-0.067	-0.037	27.301	0.001	0.001	0.000	0.000	0.000	0.000
79	C	89	ALA	0	0.013	0.002	31.720	-0.010	-0.010	0.000	0.000	0.000	0.000
80	C	90	GLY	0	0.013	0.013	34.534	-0.009	-0.009	0.000	0.000	0.000	0.000
81	C	91	GLU	-1	-0.882	-0.934	35.153	0.082	0.082	0.000	0.000	0.000	0.000
82	C	92	ASN	0	-0.025	-0.010	29.889	-0.009	-0.009	0.000	0.000	0.000	0.000
83	C	93	GLY	0	0.027	0.015	30.376	0.009	0.009	0.000	0.000	0.000	0.000
84	C	94	GLY	0	-0.009	-0.006	31.671	-0.004	-0.004	0.000	0.000	0.000	0.000
85	C	95	VAL	0	0.033	-0.008	32.436	-0.002	-0.002	0.000	0.000	0.000	0.000
86	C	96	PHE	0	0.035	0.038	30.838	-0.004	-0.004	0.000	0.000	0.000	0.000
87	C	97	SER	0	-0.007	-0.011	32.915	-0.005	-0.005	0.000	0.000	0.000	0.000
88	C	98	SER	0	-0.040	-0.015	35.165	-0.006	-0.006	0.000	0.000	0.000	0.000
89	C	99	THR	0	0.000	-0.004	36.195	-0.008	-0.008	0.000	0.000	0.000	0.000
90	C	100	LEU	0	0.038	0.021	35.011	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	101	ARG	1	0.913	0.948	37.938	-0.089	-0.089	0.000	0.000	0.000	0.000
92	C	102	ARG	1	0.895	0.937	40.717	-0.062	-0.062	0.000	0.000	0.000	0.000
93	C	103	HIS	0	0.025	0.016	40.477	-0.008	-0.008	0.000	0.000	0.000	0.000
94	C	104	TYR	0	-0.073	-0.021	42.276	0.004	0.004	0.000	0.000	0.000	0.000
95	C	105	LEU	0	-0.004	-0.008	41.492	0.005	0.005	0.000	0.000	0.000	0.000
96	C	106	CYS	0	-0.026	-0.007	35.405	0.001	0.001	0.000	0.000	0.000	0.000
97	C	107	LYS	1	0.899	0.983	34.767	-0.079	-0.079	0.000	0.000	0.000	0.000
98	C	108	CYS	0	-0.014	-0.027	30.043	-0.007	-0.007	0.000	0.000	0.000	0.000
99	C	109	GLY	0	0.005	0.023	28.106	0.004	0.004	0.000	0.000	0.000	0.000
100	C	110	TRP	0	0.001	0.013	25.405	-0.005	-0.005	0.000	0.000	0.000	0.000
101	C	111	ARG	1	0.788	0.883	17.576	-0.226	-0.226	0.000	0.000	0.000	0.000
102	C	112	ILE	0	0.007	-0.022	20.545	-0.019	-0.019	0.000	0.000	0.000	0.000
103	C	113	GLN	0	0.047	0.031	12.907	-0.011	-0.011	0.000	0.000	0.000	0.000
104	C	114	VAL	0	-0.020	0.003	17.527	-0.057	-0.057	0.000	0.000	0.000	0.000
105	C	115	GLN	0	-0.042	-0.060	15.374	0.084	0.084	0.000	0.000	0.000	0.000
106	C	116	CYS	0	-0.013	-0.007	15.664	-0.087	-0.087	0.000	0.000	0.000	0.000
107	C	117	ASN	0	0.030	0.018	14.062	0.122	0.122	0.000	0.000	0.000	0.000
108	C	118	ALA	0	0.020	0.004	15.497	-0.084	-0.084	0.000	0.000	0.000	0.000
109	C	119	SER	0	-0.037	-0.063	15.206	-0.017	-0.017	0.000	0.000	0.000	0.000
110	C	120	GLN	0	0.023	0.005	11.368	0.152	0.152	0.000	0.000	0.000	0.000
111	C	121	PHE	0	-0.002	-0.001	15.400	-0.024	-0.024	0.000	0.000	0.000	0.000
112	C	122	HIS	0	-0.045	0.039	18.332	-0.023	-0.023	0.000	0.000	0.000	0.000
113	C	123	ALA	0	0.001	0.003	18.843	0.056	0.056	0.000	0.000	0.000	0.000
114	C	124	GLY	0	0.065	0.019	20.468	-0.045	-0.045	0.000	0.000	0.000	0.000
115	C	125	SER	0	-0.051	-0.028	19.551	0.063	0.063	0.000	0.000	0.000	0.000
116	C	126	LEU	0	0.036	0.030	19.966	-0.070	-0.070	0.000	0.000	0.000	0.000
117	C	127	LEU	0	-0.013	-0.001	20.564	0.068	0.068	0.000	0.000	0.000	0.000
118	C	128	VAL	0	0.018	0.004	19.076	-0.040	-0.040	0.000	0.000	0.000	0.000
119	C	129	PHE	0	0.020	-0.015	21.758	0.028	0.028	0.000	0.000	0.000	0.000
120	C	130	MET	0	-0.012	0.023	24.084	-0.013	-0.013	0.000	0.000	0.000	0.000
121	C	131	ALA	0	0.003	-0.012	26.480	-0.001	-0.001	0.000	0.000	0.000	0.000
122	C	132	PRO	0	-0.032	-0.016	30.131	-0.003	-0.003	0.000	0.000	0.000	0.000
123	C	133	GLU	-1	-0.807	-0.904	33.100	0.131	0.131	0.000	0.000	0.000	0.000
124	C	134	PHE	0	-0.061	-0.013	32.501	0.001	0.001	0.000	0.000	0.000	0.000
125	C	135	ASP	-1	-0.715	-0.864	34.887	0.142	0.142	0.000	0.000	0.000	0.000
126	C	136	THR	0	-0.022	-0.030	33.978	0.011	0.011	0.000	0.000	0.000	0.000
127	C	137	SER	0	-0.034	-0.006	36.577	-0.003	-0.003	0.000	0.000	0.000	0.000
128	C	138	ASN	0	0.025	0.001	39.241	0.003	0.003	0.000	0.000	0.000	0.000
129	C	139	HIS	1	0.908	0.953	38.311	-0.152	-0.152	0.000	0.000	0.000	0.000
130	C	140	SER	0	-0.023	0.006	41.615	0.001	0.001	0.000	0.000	0.000	0.000
131	C	141	THR	0	0.000	-0.010	43.254	-0.005	-0.005	0.000	0.000	0.000	0.000
132	C	142	GLU	-1	-0.893	-0.946	46.406	0.092	0.092	0.000	0.000	0.000	0.000
133	C	143	VAL	0	-0.003	-0.010	48.267	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	144	GLU	-1	-0.912	-0.961	47.592	0.095	0.095	0.000	0.000	0.000	0.000
135	C	145	PRO	0	-0.032	0.002	43.652	0.000	0.000	0.000	0.000	0.000	0.000
136	C	146	ARG	1	0.980	0.979	45.184	-0.091	-0.091	0.000	0.000	0.000	0.000
137	C	147	ALA	0	0.023	-0.005	44.100	0.005	0.005	0.000	0.000	0.000	0.000
138	C	148	ASP	-1	-0.922	-0.951	42.622	0.099	0.099	0.000	0.000	0.000	0.000
139	C	149	THR	0	-0.040	-0.029	41.631	0.004	0.004	0.000	0.000	0.000	0.000
140	C	150	ALA	0	-0.010	0.002	40.830	0.007	0.007	0.000	0.000	0.000	0.000
141	C	151	PHE	0	0.005	0.016	37.085	0.008	0.008	0.000	0.000	0.000	0.000
142	C	152	LYS	1	0.938	0.967	36.036	-0.128	-0.128	0.000	0.000	0.000	0.000
143	C	153	VAL	0	0.000	-0.001	29.804	0.005	0.005	0.000	0.000	0.000	0.000
144	C	154	ASP	-1	-0.810	-0.873	31.733	0.193	0.193	0.000	0.000	0.000	0.000
145	C	155	ALA	0	-0.001	-0.001	31.919	0.008	0.008	0.000	0.000	0.000	0.000
146	C	156	ASN	0	-0.015	-0.011	33.187	0.005	0.005	0.000	0.000	0.000	0.000
147	C	157	TRP	0	-0.011	-0.030	25.421	0.003	0.003	0.000	0.000	0.000	0.000
148	C	158	GLN	0	-0.080	-0.022	32.335	-0.024	-0.024	0.000	0.000	0.000	0.000
149	C	159	LYS	1	0.816	0.897	33.532	-0.194	-0.194	0.000	0.000	0.000	0.000
150	C	160	HIS	1	0.921	0.947	33.709	-0.221	-0.221	0.000	0.000	0.000	0.000
151	C	161	ALA	0	0.014	0.001	35.835	-0.003	-0.003	0.000	0.000	0.000	0.000
152	C	162	GLN	0	-0.004	0.001	37.562	-0.005	-0.005	0.000	0.000	0.000	0.000
153	C	163	ILE	0	0.032	0.010	34.848	-0.004	-0.004	0.000	0.000	0.000	0.000
154	C	164	LEU	0	-0.019	0.013	37.032	-0.001	-0.001	0.000	0.000	0.000	0.000
155	C	165	THR	0	0.015	0.011	39.587	0.001	0.001	0.000	0.000	0.000	0.000
156	C	166	GLY	0	0.060	0.020	41.536	-0.007	-0.007	0.000	0.000	0.000	0.000
157	C	167	HIS	0	-0.090	-0.048	42.635	0.003	0.003	0.000	0.000	0.000	0.000
158	C	168	ALA	0	0.043	0.026	44.354	-0.001	-0.001	0.000	0.000	0.000	0.000
159	C	169	TYR	0	-0.040	-0.040	42.795	0.002	0.002	0.000	0.000	0.000	0.000
160	C	170	VAL	0	0.039	0.025	48.921	-0.004	-0.004	0.000	0.000	0.000	0.000
161	C	171	ASN	0	0.051	0.032	51.207	0.003	0.003	0.000	0.000	0.000	0.000
162	C	172	THR	0	-0.004	-0.024	51.818	0.000	0.000	0.000	0.000	0.000	0.000
163	C	173	THR	0	0.047	0.025	52.790	0.001	0.001	0.000	0.000	0.000	0.000
164	C	174	THR	0	-0.016	-0.011	54.690	-0.002	-0.002	0.000	0.000	0.000	0.000
165	C	175	LYS	1	0.841	0.914	46.237	-0.111	-0.111	0.000	0.000	0.000	0.000
166	C	176	VAL	0	0.023	0.022	51.702	0.003	0.003	0.000	0.000	0.000	0.000
167	C	177	ASN	0	-0.045	-0.017	53.961	0.000	0.000	0.000	0.000	0.000	0.000
168	C	178	VAL	0	-0.049	-0.023	49.697	-0.002	-0.002	0.000	0.000	0.000	0.000
169	C	179	PRO	0	-0.005	0.007	49.794	0.004	0.004	0.000	0.000	0.000	0.000
170	C	180	LEU	0	-0.023	-0.019	43.808	0.006	0.006	0.000	0.000	0.000	0.000
171	C	181	ALA	0	-0.018	0.016	45.011	-0.005	-0.005	0.000	0.000	0.000	0.000
172	C	182	LEU	0	0.011	-0.023	43.963	0.006	0.006	0.000	0.000	0.000	0.000
173	C	183	ASN	0	-0.012	0.013	40.653	0.003	0.003	0.000	0.000	0.000	0.000
174	C	184	HIS	0	-0.021	-0.004	39.772	0.013	0.013	0.000	0.000	0.000	0.000
175	C	185	GLN	0	0.062	0.021	34.248	0.017	0.017	0.000	0.000	0.000	0.000
176	C	186	ASN	0	0.062	0.036	35.826	0.013	0.013	0.000	0.000	0.000	0.000
177	C	187	PHE	0	0.046	-0.011	31.658	0.006	0.006	0.000	0.000	0.000	0.000
178	C	188	TRP	0	-0.006	0.009	30.836	0.027	0.027	0.000	0.000	0.000	0.000
179	C	189	GLN	0	-0.014	-0.014	30.558	0.004	0.004	0.000	0.000	0.000	0.000
180	C	190	TRP	0	0.023	0.000	28.442	0.010	0.010	0.000	0.000	0.000	0.000
181	C	191	THR	0	-0.025	-0.011	24.530	0.026	0.026	0.000	0.000	0.000	0.000
182	C	192	THR	0	-0.071	-0.036	25.691	0.010	0.010	0.000	0.000	0.000	0.000
183	C	193	TYR	0	0.049	0.040	27.604	-0.015	-0.015	0.000	0.000	0.000	0.000
184	C	194	PRO	0	-0.022	0.002	24.155	0.032	0.032	0.000	0.000	0.000	0.000
185	C	195	HIS	1	0.885	0.926	21.120	-0.442	-0.442	0.000	0.000	0.000	0.000
186	C	196	GLN	0	0.012	-0.002	14.622	0.080	0.080	0.000	0.000	0.000	0.000
187	C	197	ILE	0	0.017	0.010	17.301	-0.071	-0.071	0.000	0.000	0.000	0.000
188	C	198	LEU	0	-0.016	0.009	15.316	0.137	0.137	0.000	0.000	0.000	0.000
189	C	199	ASN	0	0.019	-0.005	15.144	-0.189	-0.189	0.000	0.000	0.000	0.000
190	C	200	LEU	0	0.048	0.032	14.474	0.181	0.181	0.000	0.000	0.000	0.000
191	C	201	ARG	1	0.962	0.992	14.095	-0.835	-0.835	0.000	0.000	0.000	0.000
192	C	202	THR	0	-0.085	-0.047	10.428	0.118	0.118	0.000	0.000	0.000	0.000
193	C	203	ASN	0	0.042	0.004	9.710	0.560	0.560	0.000	0.000	0.000	0.000
194	C	204	THR	0	0.050	0.034	10.773	-0.187	-0.187	0.000	0.000	0.000	0.000
195	C	205	THR	0	0.010	0.018	11.301	-0.137	-0.137	0.000	0.000	0.000	0.000
196	C	206	CYS	0	-0.060	-0.006	12.969	0.170	0.170	0.000	0.000	0.000	0.000
197	C	207	ASP	-1	-0.841	-0.922	13.180	0.710	0.710	0.000	0.000	0.000	0.000
198	C	208	LEU	0	-0.023	-0.011	15.970	0.001	0.001	0.000	0.000	0.000	0.000
199	C	209	GLU	-1	-0.726	-0.861	19.456	0.191	0.191	0.000	0.000	0.000	0.000
200	C	210	VAL	0	-0.027	0.017	22.081	0.004	0.004	0.000	0.000	0.000	0.000
201	C	211	PRO	0	-0.015	0.004	25.723	-0.014	-0.014	0.000	0.000	0.000	0.000
202	C	212	TYR	0	-0.020	-0.028	28.644	0.007	0.007	0.000	0.000	0.000	0.000
203	C	213	VAL	0	-0.019	-0.009	31.919	-0.007	-0.007	0.000	0.000	0.000	0.000
204	C	214	ASN	0	0.041	0.012	34.355	0.007	0.007	0.000	0.000	0.000	0.000
205	C	215	VAL	0	0.044	0.026	37.688	-0.004	-0.004	0.000	0.000	0.000	0.000
206	C	216	CYS	0	-0.024	-0.007	40.620	-0.006	-0.006	0.000	0.000	0.000	0.000
207	C	217	PRO	0	0.003	-0.001	39.931	0.006	0.006	0.000	0.000	0.000	0.000
208	C	218	THR	0	0.007	-0.006	38.870	0.005	0.005	0.000	0.000	0.000	0.000
209	C	219	SER	0	0.038	0.024	38.084	-0.003	-0.003	0.000	0.000	0.000	0.000
210	C	220	SER	0	0.069	0.054	40.032	-0.004	-0.004	0.000	0.000	0.000	0.000
211	C	221	TRP	0	-0.004	-0.032	37.967	0.004	0.004	0.000	0.000	0.000	0.000
212	C	222	THR	0	-0.047	-0.038	39.774	0.004	0.004	0.000	0.000	0.000	0.000
213	C	223	GLN	0	-0.006	0.007	42.306	0.001	0.001	0.000	0.000	0.000	0.000
214	C	224	HIS	0	-0.070	-0.040	38.800	-0.003	-0.003	0.000	0.000	0.000	0.000
215	C	225	ALA	0	-0.015	0.008	35.228	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	226	ASN	0	0.018	0.024	34.180	0.007	0.007	0.000	0.000	0.000	0.000
217	C	227	TRP	0	-0.019	-0.010	28.808	0.014	0.014	0.000	0.000	0.000	0.000
218	C	228	THR	0	0.007	0.005	30.302	-0.007	-0.007	0.000	0.000	0.000	0.000
219	C	229	LEU	0	-0.010	0.005	22.975	0.014	0.014	0.000	0.000	0.000	0.000
220	C	230	VAL	0	-0.010	-0.013	26.219	-0.016	-0.016	0.000	0.000	0.000	0.000
221	C	231	ILE	0	-0.004	0.005	22.788	0.038	0.038	0.000	0.000	0.000	0.000
222	C	232	ALA	0	0.027	0.007	24.984	-0.031	-0.031	0.000	0.000	0.000	0.000
223	C	233	VAL	0	0.016	0.030	24.659	0.047	0.047	0.000	0.000	0.000	0.000
224	C	234	LEU	0	-0.044	-0.017	22.261	-0.031	-0.031	0.000	0.000	0.000	0.000
225	C	235	THR	0	-0.030	0.005	23.137	-0.032	-0.032	0.000	0.000	0.000	0.000
226	C	236	PRO	0	0.049	0.022	24.388	0.033	0.033	0.000	0.000	0.000	0.000
227	C	237	LEU	0	0.011	0.016	22.451	0.019	0.019	0.000	0.000	0.000	0.000
228	C	238	GLN	0	-0.020	-0.016	23.727	-0.057	-0.057	0.000	0.000	0.000	0.000
229	C	239	TYR	0	0.060	0.010	23.313	0.026	0.026	0.000	0.000	0.000	0.000
230	C	240	SER	0	0.033	0.018	24.828	-0.033	-0.033	0.000	0.000	0.000	0.000
231	C	241	GLN	0	0.016	-0.003	26.668	0.012	0.012	0.000	0.000	0.000	0.000
232	C	242	GLY	0	0.036	0.018	27.356	-0.005	-0.005	0.000	0.000	0.000	0.000
233	C	243	SER	0	-0.050	-0.010	22.716	0.016	0.016	0.000	0.000	0.000	0.000
234	C	244	ALA	0	0.026	0.008	21.768	-0.015	-0.015	0.000	0.000	0.000	0.000
235	C	245	THR	0	0.037	0.010	23.814	0.024	0.024	0.000	0.000	0.000	0.000
236	C	246	THR	0	-0.034	-0.001	24.773	-0.005	-0.005	0.000	0.000	0.000	0.000
237	C	247	ILE	0	-0.004	0.010	20.409	0.025	0.025	0.000	0.000	0.000	0.000
238	C	248	GLU	-1	-0.939	-0.969	21.692	0.260	0.260	0.000	0.000	0.000	0.000
239	C	249	ILE	0	-0.021	-0.009	20.636	0.053	0.053	0.000	0.000	0.000	0.000
240	C	250	THR	0	-0.024	-0.012	19.627	-0.067	-0.067	0.000	0.000	0.000	0.000
241	C	251	ALA	0	0.035	0.022	20.152	0.052	0.052	0.000	0.000	0.000	0.000
242	C	252	SER	0	-0.018	0.003	18.788	-0.029	-0.029	0.000	0.000	0.000	0.000
243	C	253	ILE	0	0.000	-0.017	20.783	0.024	0.024	0.000	0.000	0.000	0.000
244	C	254	GLN	0	0.033	0.024	20.953	-0.045	-0.045	0.000	0.000	0.000	0.000
245	C	255	PRO	0	-0.021	0.017	24.216	0.012	0.012	0.000	0.000	0.000	0.000
246	C	256	VAL	0	-0.019	-0.023	24.200	-0.016	-0.016	0.000	0.000	0.000	0.000
247	C	257	LYS	1	0.913	0.964	26.188	-0.077	-0.077	0.000	0.000	0.000	0.000
248	C	258	PRO	0	0.006	-0.010	29.559	-0.002	-0.002	0.000	0.000	0.000	0.000
249	C	259	VAL	0	-0.024	0.003	32.358	-0.008	-0.008	0.000	0.000	0.000	0.000
250	C	260	PHE	0	-0.030	-0.028	34.176	0.007	0.007	0.000	0.000	0.000	0.000
251	C	261	ASN	0	0.038	0.006	38.925	-0.001	-0.001	0.000	0.000	0.000	0.000
252	C	262	GLY	0	0.023	0.002	42.595	0.004	0.004	0.000	0.000	0.000	0.000
253	C	263	LEU	0	-0.006	0.010	43.728	0.003	0.003	0.000	0.000	0.000	0.000
254	C	264	ARG	1	0.874	0.935	43.661	-0.067	-0.067	0.000	0.000	0.000	0.000
255	C	265	HIS	0	0.039	0.027	46.540	-0.001	-0.001	0.000	0.000	0.000	0.000
256	C	266	THR	0	-0.034	-0.033	43.996	0.003	0.003	0.000	0.000	0.000	0.000
257	C	267	VAL	0	-0.029	0.011	42.507	-0.002	-0.002	0.000	0.000	0.000	0.000
258	C	268	VAL	0	0.030	0.008	44.618	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:11:SER)