FMO DATABASE

FMODB ID: M9VZZ

Calculation Name: 5CFK-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CFK

Chain ID: B

ChEMBL ID:

UniProt ID: B5TV91

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	256
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3193849.715116
FMO2-HF: Nuclear repulsion	3092479.828501
FMO2-HF: Total energy	-101369.886615
FMO2-MP2: Total energy	-101658.206472

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-12.253	-4.011	5.594	-4.596	-9.241	-0.041

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.010

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	B	3	GLU	-1	-0.817	-0.887	3.875	0.677	2.596	-0.018	-0.821	-1.080	0.000
4	B	4	ALA	0	0.016	0.023	5.736	0.046	0.046	0.000	0.000	0.000	0.000
5	B	5	GLN	0	-0.035	-0.016	9.410	0.007	0.007	0.000	0.000	0.000	0.000
6	B	6	VAL	0	0.015	0.016	12.177	0.002	0.002	0.000	0.000	0.000	0.000
7	B	7	GLN	0	-0.004	-0.012	15.750	0.002	0.002	0.000	0.000	0.000	0.000
8	B	8	PHE	0	0.045	0.011	18.571	-0.001	-0.001	0.000	0.000	0.000	0.000
9	B	9	ALA	0	0.048	0.025	19.390	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	10	SER	0	-0.030	-0.026	20.349	-0.010	-0.010	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.009	0.006	19.224	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	12	TRP	0	0.127	0.061	13.705	-0.005	-0.005	0.000	0.000	0.000	0.000
13	B	13	LYS	1	0.791	0.897	19.840	-0.005	-0.005	0.000	0.000	0.000	0.000
14	B	14	ARG	1	0.875	0.923	22.691	-0.015	-0.015	0.000	0.000	0.000	0.000
15	B	15	LEU	0	0.078	0.041	19.681	-0.001	-0.001	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.015	0.011	19.129	-0.003	-0.003	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.861	-0.913	21.974	-0.025	-0.025	0.000	0.000	0.000	0.000
18	B	18	CYS	0	-0.083	-0.023	24.868	0.002	0.002	0.000	0.000	0.000	0.000
19	B	19	ILE	0	0.063	0.028	19.289	0.001	0.001	0.000	0.000	0.000	0.000
20	B	20	ASN	0	-0.020	-0.026	23.339	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	21	GLY	0	-0.057	-0.016	24.548	0.000	0.000	0.000	0.000	0.000	0.000
22	B	22	LEU	0	-0.063	-0.028	26.142	0.004	0.004	0.000	0.000	0.000	0.000
23	B	23	VAL	0	0.024	0.021	22.042	0.001	0.001	0.000	0.000	0.000	0.000
24	B	24	ASN	0	-0.005	-0.020	23.585	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.959	-0.977	19.247	-0.118	-0.118	0.000	0.000	0.000	0.000
26	B	26	ALA	0	0.029	0.006	17.965	0.014	0.014	0.000	0.000	0.000	0.000
27	B	27	ASN	0	0.025	0.011	13.874	-0.054	-0.054	0.000	0.000	0.000	0.000
28	B	28	PHE	0	-0.036	-0.030	11.474	0.049	0.049	0.000	0.000	0.000	0.000
29	B	29	ASP	-1	-0.831	-0.904	10.539	-0.068	-0.068	0.000	0.000	0.000	0.000
30	B	30	CYS	0	-0.055	-0.020	7.096	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	31	ASN	0	-0.007	-0.020	8.173	0.183	0.183	0.000	0.000	0.000	0.000
32	B	32	PRO	0	0.039	0.017	9.840	-0.101	-0.101	0.000	0.000	0.000	0.000
33	B	33	GLY	0	0.009	0.002	11.247	-0.041	-0.041	0.000	0.000	0.000	0.000
34	B	34	GLY	0	0.053	0.036	12.668	-0.018	-0.018	0.000	0.000	0.000	0.000
35	B	35	LEU	0	-0.034	-0.015	10.090	-0.006	-0.006	0.000	0.000	0.000	0.000
36	B	36	SER	0	-0.016	-0.013	13.099	0.032	0.032	0.000	0.000	0.000	0.000
37	B	37	VAL	0	-0.005	0.014	14.621	-0.025	-0.025	0.000	0.000	0.000	0.000
38	B	38	GLN	0	-0.005	-0.005	17.147	0.022	0.022	0.000	0.000	0.000	0.000
39	B	39	ALA	0	-0.003	-0.004	19.553	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	40	MET	0	-0.031	-0.011	22.056	0.011	0.011	0.000	0.000	0.000	0.000
41	B	41	ASP	-1	-0.713	-0.811	25.511	-0.032	-0.032	0.000	0.000	0.000	0.000
42	B	42	SER	0	0.043	0.008	27.944	0.001	0.001	0.000	0.000	0.000	0.000
43	B	43	SER	0	-0.169	-0.120	29.277	0.001	0.001	0.000	0.000	0.000	0.000
44	B	44	HIS	1	0.839	0.921	26.420	0.039	0.039	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.014	0.010	30.671	0.003	0.003	0.000	0.000	0.000	0.000
46	B	46	ALA	0	-0.048	-0.036	30.185	0.004	0.004	0.000	0.000	0.000	0.000
47	B	47	LEU	0	0.009	0.016	24.051	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	48	VAL	0	0.007	0.010	22.597	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	HIS	0	0.026	0.002	19.155	-0.005	-0.005	0.000	0.000	0.000	0.000
50	B	50	MET	0	-0.027	-0.009	16.531	0.004	0.004	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.013	0.017	16.644	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.052	-0.026	16.115	0.004	0.004	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.877	0.928	15.715	-0.074	-0.074	0.000	0.000	0.000	0.000
54	B	54	ASP	-1	-0.850	-0.942	13.269	0.129	0.129	0.000	0.000	0.000	0.000
55	B	55	ASP	-1	-0.880	-0.950	14.574	0.078	0.078	0.000	0.000	0.000	0.000
56	B	56	CYS	0	-0.047	-0.019	16.632	-0.007	-0.007	0.000	0.000	0.000	0.000
57	B	57	PHE	0	-0.124	-0.052	12.724	-0.021	-0.021	0.000	0.000	0.000	0.000
58	B	58	VAL	0	-0.003	0.006	14.072	0.011	0.011	0.000	0.000	0.000	0.000
59	B	59	LYS	1	0.829	0.903	7.393	-0.594	-0.594	0.000	0.000	0.000	0.000
60	B	60	TYR	0	-0.001	-0.028	9.189	-0.100	-0.100	0.000	0.000	0.000	0.000
61	B	61	GLN	0	-0.030	-0.021	4.421	-0.105	0.139	-0.001	-0.016	-0.227	0.000
62	B	62	CYS	0	0.038	0.018	5.043	-0.691	-0.691	0.000	0.000	0.000	0.000
63	B	63	GLY	0	0.006	0.015	4.721	-0.137	0.018	-0.001	-0.011	-0.143	0.000
64	B	64	ARG	1	0.944	0.958	5.561	-2.128	-2.128	0.000	0.000	0.000	0.000
65	B	65	ASN	0	0.009	-0.002	6.112	0.208	0.208	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.002	0.022	3.923	-0.485	-0.391	-0.001	-0.013	-0.081	0.000
67	B	67	ILE	0	-0.006	-0.012	6.035	0.003	0.003	0.000	0.000	0.000	0.000
68	B	68	LEU	0	0.019	0.016	6.040	-0.031	-0.031	0.000	0.000	0.000	0.000
69	B	69	GLY	0	0.092	0.060	9.876	0.080	0.080	0.000	0.000	0.000	0.000
70	B	70	LEU	0	-0.037	-0.036	12.774	-0.010	-0.010	0.000	0.000	0.000	0.000
71	B	71	ASN	0	0.128	0.060	15.713	0.031	0.031	0.000	0.000	0.000	0.000
72	B	72	LEU	0	0.001	0.007	18.430	0.006	0.006	0.000	0.000	0.000	0.000
73	B	73	ALA	0	0.015	0.007	20.642	0.010	0.010	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.048	-0.046	20.005	0.010	0.010	0.000	0.000	0.000	0.000
75	B	75	LEU	0	0.045	0.024	15.973	0.011	0.011	0.000	0.000	0.000	0.000
76	B	76	SER	0	-0.012	0.013	19.257	0.013	0.013	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.923	0.951	22.641	0.069	0.069	0.000	0.000	0.000	0.000
78	B	78	VAL	0	0.020	0.012	18.201	0.007	0.007	0.000	0.000	0.000	0.000
79	B	79	LEU	0	0.051	0.024	18.154	0.012	0.012	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.787	0.881	21.503	0.034	0.034	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.029	-0.009	22.977	0.004	0.004	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.034	0.006	19.624	0.005	0.005	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.813	-0.891	22.925	0.019	0.019	0.000	0.000	0.000	0.000
84	B	84	SER	0	0.021	-0.014	23.216	0.001	0.001	0.000	0.000	0.000	0.000
85	B	85	ASN	0	-0.029	-0.025	23.412	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.780	-0.855	20.392	0.047	0.047	0.000	0.000	0.000	0.000
87	B	87	SER	0	-0.029	-0.002	16.359	0.003	0.003	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.022	-0.025	15.113	-0.005	-0.005	0.000	0.000	0.000	0.000
89	B	89	SER	0	-0.025	-0.004	10.187	0.007	0.007	0.000	0.000	0.000	0.000
90	B	90	LEU	0	0.003	0.019	9.265	0.025	0.025	0.000	0.000	0.000	0.000
91	B	91	ARG	1	0.873	0.909	5.046	-1.182	-1.029	-0.001	-0.021	-0.131	0.000
92	B	92	HIS	0	-0.048	-0.024	3.752	-0.499	-0.177	0.000	-0.062	-0.259	0.000
93	B	93	ASP	-1	-0.887	-0.947	2.682	-2.710	1.346	4.305	-4.061	-4.301	-0.030
94	B	94	ASP	-1	-0.953	-1.017	2.260	-4.153	-3.232	1.281	0.557	-2.759	-0.010
95	B	95	ASP	-1	-0.945	-0.963	3.526	-1.040	-0.662	0.030	-0.148	-0.260	-0.001
96	B	96	SER	0	-0.022	0.010	6.640	0.346	0.346	0.000	0.000	0.000	0.000
97	B	97	ASP	-1	-0.816	-0.911	8.378	-0.274	-0.274	0.000	0.000	0.000	0.000
98	B	98	VAL	0	-0.017	-0.025	9.449	0.124	0.124	0.000	0.000	0.000	0.000
99	B	99	VAL	0	0.005	0.024	8.286	-0.063	-0.063	0.000	0.000	0.000	0.000
100	B	100	THR	0	-0.016	-0.023	9.230	0.048	0.048	0.000	0.000	0.000	0.000
101	B	101	LEU	0	-0.007	-0.007	10.852	0.027	0.027	0.000	0.000	0.000	0.000
102	B	102	THR	0	-0.024	-0.041	12.165	0.019	0.019	0.000	0.000	0.000	0.000
103	B	103	SER	0	-0.049	-0.025	14.403	-0.002	-0.002	0.000	0.000	0.000	0.000
104	B	104	GLU	-1	-0.856	-0.919	17.291	0.146	0.146	0.000	0.000	0.000	0.000
105	B	105	ASN	0	0.002	0.002	19.210	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	106	PRO	0	0.025	0.008	21.584	0.010	0.010	0.000	0.000	0.000	0.000
107	B	107	GLU	-1	-0.911	-0.955	23.323	0.049	0.049	0.000	0.000	0.000	0.000
108	B	108	LYS	1	0.828	0.909	18.000	-0.118	-0.118	0.000	0.000	0.000	0.000
109	B	109	THR	0	-0.004	0.010	22.909	0.000	0.000	0.000	0.000	0.000	0.000
110	B	110	ARG	1	0.787	0.867	22.705	-0.035	-0.035	0.000	0.000	0.000	0.000
111	B	111	LYS	1	0.880	0.915	13.989	-0.150	-0.150	0.000	0.000	0.000	0.000
112	B	112	CYS	0	-0.084	-0.025	18.969	-0.010	-0.010	0.000	0.000	0.000	0.000
113	B	113	GLU	-1	-0.776	-0.877	12.517	0.203	0.203	0.000	0.000	0.000	0.000
114	B	114	TYR	0	-0.013	0.000	15.608	-0.021	-0.021	0.000	0.000	0.000	0.000
115	B	115	GLN	0	0.023	0.013	12.512	0.026	0.026	0.000	0.000	0.000	0.000
116	B	116	LEU	0	-0.038	-0.023	13.415	0.001	0.001	0.000	0.000	0.000	0.000
117	B	117	LYS	1	0.854	0.926	13.231	0.264	0.264	0.000	0.000	0.000	0.000
118	B	118	LEU	0	-0.089	-0.035	9.141	0.020	0.020	0.000	0.000	0.000	0.000
119	B	119	LEU	0	0.028	0.042	13.817	-0.011	-0.011	0.000	0.000	0.000	0.000
120	B	120	GLU	-1	-0.955	-0.987	13.309	-0.245	-0.245	0.000	0.000	0.000	0.000
121	B	121	ILE	0	-0.030	-0.020	15.426	0.022	0.022	0.000	0.000	0.000	0.000
122	B	122	GLU	-1	-0.951	-0.964	16.255	-0.075	-0.075	0.000	0.000	0.000	0.000
123	B	123	ALA	0	-0.013	-0.013	17.844	0.002	0.002	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.793	-0.909	18.915	-0.047	-0.047	0.000	0.000	0.000	0.000
125	B	125	SER	0	-0.078	-0.035	21.732	0.009	0.009	0.000	0.000	0.000	0.000
126	B	126	MET	0	-0.010	-0.006	24.159	0.005	0.005	0.000	0.000	0.000	0.000
127	B	127	GLY	0	0.044	0.023	24.796	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	128	ILE	0	-0.049	-0.033	23.655	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	129	PRO	0	-0.006	0.016	27.024	0.002	0.002	0.000	0.000	0.000	0.000
130	B	130	GLU	-1	-0.938	-0.974	30.213	0.021	0.021	0.000	0.000	0.000	0.000
131	B	131	MET	0	-0.069	-0.012	32.408	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	132	ASP	-1	-0.863	-0.949	34.782	0.024	0.024	0.000	0.000	0.000	0.000
133	B	133	TYR	0	-0.018	-0.002	36.599	-0.001	-0.001	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.788	0.859	40.153	-0.012	-0.012	0.000	0.000	0.000	0.000
135	B	135	SER	0	0.012	0.019	41.674	0.001	0.001	0.000	0.000	0.000	0.000
136	B	136	THR	0	0.005	0.006	37.186	0.000	0.000	0.000	0.000	0.000	0.000
137	B	137	VAL	0	-0.023	-0.018	39.046	0.000	0.000	0.000	0.000	0.000	0.000
138	B	138	THR	0	0.033	0.035	36.489	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	139	LEU	0	-0.029	-0.013	38.084	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	ASN	0	0.045	0.016	37.861	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	141	SER	0	0.024	-0.001	34.096	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	142	ALA	0	0.059	0.018	36.300	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	143	GLU	-1	-0.950	-0.971	38.086	0.004	0.004	0.000	0.000	0.000	0.000
144	B	144	PHE	0	0.016	-0.004	35.088	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	145	ALA	0	0.007	0.000	36.352	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.747	0.860	38.062	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	147	ILE	0	0.029	0.010	41.643	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.010	0.001	37.424	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	149	ARG	1	0.974	0.989	38.794	0.002	0.002	0.000	0.000	0.000	0.000
150	B	150	ASP	-1	-0.827	-0.901	41.624	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	151	MET	0	-0.065	-0.028	43.884	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	152	GLN	0	0.008	-0.011	39.669	0.000	0.000	0.000	0.000	0.000	0.000
153	B	153	VAL	0	-0.070	-0.023	44.459	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	154	PHE	0	-0.079	-0.022	47.727	0.000	0.000	0.000	0.000	0.000	0.000
155	B	155	GLY	0	0.108	0.060	47.027	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.855	-0.907	42.846	-0.010	-0.010	0.000	0.000	0.000	0.000
157	B	157	THR	0	-0.055	-0.051	42.315	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	158	VAL	0	0.003	0.034	41.586	0.001	0.001	0.000	0.000	0.000	0.000
159	B	159	THR	0	-0.019	-0.028	43.542	0.000	0.000	0.000	0.000	0.000	0.000
160	B	160	ILE	0	-0.021	-0.022	40.681	0.000	0.000	0.000	0.000	0.000	0.000
161	B	161	ALA	0	-0.007	0.002	44.900	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	ILE	0	-0.015	-0.012	42.046	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	SER	0	0.019	-0.004	46.676	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	LYS	1	0.919	0.936	49.604	-0.009	-0.009	0.000	0.000	0.000	0.000
165	B	165	GLU	-1	-0.894	-0.955	49.911	0.009	0.009	0.000	0.000	0.000	0.000
166	B	166	GLY	0	-0.027	-0.019	48.765	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	VAL	0	0.004	0.019	43.454	0.000	0.000	0.000	0.000	0.000	0.000
168	B	168	LYS	1	0.859	0.954	46.827	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	169	PHE	0	0.041	0.013	41.213	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	SER	0	0.018	-0.008	46.533	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	SER	0	-0.010	-0.015	46.541	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	172	SER	0	-0.057	-0.046	48.513	0.001	0.001	0.000	0.000	0.000	0.000
173	B	173	GLY	0	0.050	0.022	50.287	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.915	-0.946	52.293	-0.007	-0.007	0.000	0.000	0.000	0.000
175	B	175	VAL	0	-0.044	-0.010	51.882	0.000	0.000	0.000	0.000	0.000	0.000
176	B	176	GLY	0	0.020	-0.002	53.954	0.001	0.001	0.000	0.000	0.000	0.000
177	B	177	GLN	0	-0.037	-0.025	53.233	0.000	0.000	0.000	0.000	0.000	0.000
178	B	178	GLY	0	0.024	0.026	51.709	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	TYR	0	0.022	-0.026	49.853	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	THR	0	0.038	0.038	46.885	0.000	0.000	0.000	0.000	0.000	0.000
181	B	181	PHE	0	-0.051	-0.028	48.442	0.000	0.000	0.000	0.000	0.000	0.000
182	B	182	LEU	0	0.009	0.020	44.190	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	GLN	0	0.040	0.014	48.213	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	ALA	0	0.021	0.006	47.469	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	ALA	0	-0.071	-0.023	48.203	0.001	0.001	0.000	0.000	0.000	0.000
186	B	186	GLY	0	0.052	0.039	50.685	0.001	0.001	0.000	0.000	0.000	0.000
187	B	187	VAL	0	-0.022	-0.021	47.236	0.000	0.000	0.000	0.000	0.000	0.000
188	B	188	SER	0	-0.080	-0.056	50.208	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	ASP	-1	-0.851	-0.896	53.384	0.014	0.014	0.000	0.000	0.000	0.000
190	B	190	ARG	1	0.818	1.066	47.420	-0.019	-0.019	0.000	0.000	0.000	0.000
191	B	191	SER	0	0.204	-0.033	49.983	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	THR	0	-0.033	-0.025	49.418	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	LYS	1	0.993	0.988	46.657	-0.011	-0.011	0.000	0.000	0.000	0.000
194	B	194	GLY	0	-0.018	-0.044	44.970	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	195	VAL	0	-0.064	-0.025	42.935	0.000	0.000	0.000	0.000	0.000	0.000
196	B	196	GLU	-1	-0.819	-0.888	39.697	0.019	0.019	0.000	0.000	0.000	0.000
197	B	197	VAL	0	0.019	0.009	41.856	0.000	0.000	0.000	0.000	0.000	0.000
198	B	198	THR	0	-0.021	-0.017	41.640	0.001	0.001	0.000	0.000	0.000	0.000
199	B	199	MET	0	-0.052	0.001	42.844	0.000	0.000	0.000	0.000	0.000	0.000
200	B	200	GLU	-1	-0.802	-0.866	44.016	0.015	0.015	0.000	0.000	0.000	0.000
201	B	201	GLU	-1	-0.846	-0.935	46.076	0.010	0.010	0.000	0.000	0.000	0.000
202	B	202	PRO	0	-0.040	-0.007	47.169	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	ILE	0	-0.013	-0.020	42.820	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	THR	0	-0.032	-0.037	46.134	0.000	0.000	0.000	0.000	0.000	0.000
205	B	205	LEU	0	0.022	0.039	40.849	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	SER	0	0.038	0.026	43.299	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	PHE	0	0.051	0.029	37.775	0.000	0.000	0.000	0.000	0.000	0.000
208	B	208	ALA	0	0.059	0.021	37.492	0.000	0.000	0.000	0.000	0.000	0.000
209	B	209	LEU	0	0.000	-0.004	37.858	0.000	0.000	0.000	0.000	0.000	0.000
210	B	210	ARG	1	0.915	0.978	32.372	0.023	0.023	0.000	0.000	0.000	0.000
211	B	211	PHE	0	0.041	0.010	31.333	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	212	MET	0	0.030	0.021	33.584	0.000	0.000	0.000	0.000	0.000	0.000
213	B	213	GLY	0	0.030	0.022	34.994	0.001	0.001	0.000	0.000	0.000	0.000
214	B	214	ILE	0	-0.058	-0.032	29.589	0.001	0.001	0.000	0.000	0.000	0.000
215	B	215	PHE	0	0.013	-0.011	30.236	0.000	0.000	0.000	0.000	0.000	0.000
216	B	216	ALA	0	0.056	0.040	30.914	0.001	0.001	0.000	0.000	0.000	0.000
217	B	217	LYS	1	0.860	0.939	28.927	0.019	0.019	0.000	0.000	0.000	0.000
218	B	218	GLY	0	0.055	0.009	28.634	0.001	0.001	0.000	0.000	0.000	0.000
219	B	219	SER	0	-0.047	-0.023	29.661	0.003	0.003	0.000	0.000	0.000	0.000
220	B	220	THR	0	-0.119	-0.055	28.899	0.002	0.002	0.000	0.000	0.000	0.000
221	B	221	LEU	0	-0.042	-0.020	24.789	0.002	0.002	0.000	0.000	0.000	0.000
222	B	222	SER	0	0.032	0.023	28.223	0.004	0.004	0.000	0.000	0.000	0.000
223	B	223	GLU	-1	-0.917	-0.954	30.570	0.015	0.015	0.000	0.000	0.000	0.000
224	B	224	ARG	1	0.759	0.872	33.762	-0.018	-0.018	0.000	0.000	0.000	0.000
225	B	225	VAL	0	0.009	0.015	32.662	0.000	0.000	0.000	0.000	0.000	0.000
226	B	226	THR	0	0.013	-0.001	33.374	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	LEU	0	-0.030	-0.014	33.723	-0.001	-0.001	0.000	0.000	0.000	0.000
228	B	228	LYS	1	0.881	0.933	33.512	-0.020	-0.020	0.000	0.000	0.000	0.000
229	B	229	PHE	0	0.010	-0.008	36.209	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	230	ALA	0	0.082	0.055	38.270	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	LYS	1	0.831	0.885	40.086	-0.005	-0.005	0.000	0.000	0.000	0.000
232	B	232	ASP	-1	-0.844	-0.907	41.822	0.004	0.004	0.000	0.000	0.000	0.000
233	B	233	SER	0	0.018	0.003	36.324	0.000	0.000	0.000	0.000	0.000	0.000
234	B	234	PRO	0	-0.039	-0.014	33.571	0.000	0.000	0.000	0.000	0.000	0.000
235	B	235	CYS	0	-0.053	0.001	35.374	0.002	0.002	0.000	0.000	0.000	0.000
236	B	236	MET	0	0.008	0.000	29.966	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	237	VAL	0	-0.020	-0.009	31.424	0.002	0.002	0.000	0.000	0.000	0.000
238	B	238	GLU	-1	-0.887	-0.929	28.065	0.021	0.021	0.000	0.000	0.000	0.000
239	B	239	TYR	0	0.019	-0.002	27.716	0.000	0.000	0.000	0.000	0.000	0.000
240	B	240	GLY	0	0.054	0.015	26.862	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	ILE	0	-0.017	-0.016	22.328	-0.001	-0.001	0.000	0.000	0.000	0.000
242	B	242	ASP	-1	-0.886	-0.943	24.147	0.032	0.032	0.000	0.000	0.000	0.000
243	B	243	ASN	0	-0.067	-0.042	25.153	0.004	0.004	0.000	0.000	0.000	0.000
244	B	244	VAL	0	0.050	0.057	19.986	0.006	0.006	0.000	0.000	0.000	0.000
245	B	245	GLY	0	0.044	0.006	20.069	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	246	TYR	0	-0.124	-0.061	21.597	0.005	0.005	0.000	0.000	0.000	0.000
247	B	247	LEU	0	-0.004	0.010	22.269	-0.005	-0.005	0.000	0.000	0.000	0.000
248	B	248	ARG	1	0.859	0.919	24.472	-0.021	-0.021	0.000	0.000	0.000	0.000
249	B	249	TYR	0	0.016	0.013	25.820	-0.004	-0.004	0.000	0.000	0.000	0.000
250	B	250	TYR	0	0.043	0.006	26.216	0.004	0.004	0.000	0.000	0.000	0.000
251	B	251	LEU	0	-0.035	-0.009	30.335	-0.004	-0.004	0.000	0.000	0.000	0.000
252	B	252	ALA	0	0.044	0.029	33.208	0.003	0.003	0.000	0.000	0.000	0.000
253	B	253	PRO	0	-0.003	-0.003	35.884	-0.001	-0.001	0.000	0.000	0.000	0.000
254	B	254	LYS	1	0.833	0.908	39.443	0.008	0.008	0.000	0.000	0.000	0.000
255	B	255	VAL	0	-0.040	-0.030	42.186	0.001	0.001	0.000	0.000	0.000	0.000
256	B	256	ASP	-1	-0.943	-0.955	45.177	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)