FMO DATABASE

FMODB ID: G5N61

Calculation Name: 5MQC-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MQC

Chain ID: B

ChEMBL ID:

UniProt ID: Q9J7C2

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:

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	231
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2480375.50581
FMO2-HF: Nuclear repulsion	2387659.662345
FMO2-HF: Total energy	-92715.843465
FMO2-MP2: Total energy	-92983.925714

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.
-8.242	-4.95	1.967	-1.918	-3.341	-0.014

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 : -0.031 / q_NPA : -0.029

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	-0.938	-0.959	2.466	-7.783	-4.983	1.965	-1.870	-2.895	-0.014
4	B	4	GLN	0	-0.042	-0.033	4.002	0.387	0.879	0.002	-0.048	-0.446	0.000
5	B	5	ILE	0	0.016	0.012	5.471	0.152	0.152	0.000	0.000	0.000	0.000
6	B	6	ASN	0	-0.078	-0.060	8.594	0.274	0.274	0.000	0.000	0.000	0.000
7	B	7	GLU	-1	-0.873	-0.938	10.025	-0.654	-0.654	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.079	-0.029	13.499	0.143	0.143	0.000	0.000	0.000	0.000
9	B	9	TYR	0	-0.047	-0.023	12.453	0.078	0.078	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.841	-0.908	12.105	-0.579	-0.579	0.000	0.000	0.000	0.000
11	B	11	ASN	0	-0.013	0.001	8.841	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.830	0.905	10.693	0.537	0.537	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.010	0.015	10.338	-0.019	-0.019	0.000	0.000	0.000	0.000
14	B	14	GLN	0	0.051	0.012	12.964	0.041	0.041	0.000	0.000	0.000	0.000
15	B	15	LEU	0	-0.030	-0.021	16.219	-0.027	-0.027	0.000	0.000	0.000	0.000
16	B	16	VAL	0	0.013	0.019	14.045	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	17	GLU	-1	-0.937	-0.958	17.467	-0.026	-0.026	0.000	0.000	0.000	0.000
18	B	18	GLN	0	-0.043	-0.019	19.710	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	THR	0	0.008	-0.001	21.418	0.002	0.002	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.935	-0.958	25.171	0.032	0.032	0.000	0.000	0.000	0.000
21	B	21	ILE	0	-0.100	-0.062	24.614	0.014	0.014	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.030	-0.015	23.190	0.007	0.007	0.000	0.000	0.000	0.000
23	B	23	THR	0	0.049	0.024	17.119	0.006	0.006	0.000	0.000	0.000	0.000
24	B	24	PHE	0	-0.062	-0.016	20.235	-0.008	-0.008	0.000	0.000	0.000	0.000
25	B	25	GLU	-1	-0.891	-0.953	14.115	-0.211	-0.211	0.000	0.000	0.000	0.000
26	B	26	ASN	0	-0.095	-0.053	17.496	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.847	-0.929	16.837	-0.430	-0.430	0.000	0.000	0.000	0.000
28	B	28	LEU	0	-0.068	-0.058	19.003	0.026	0.026	0.000	0.000	0.000	0.000
29	B	29	ILE	0	0.005	0.004	21.478	-0.007	-0.007	0.000	0.000	0.000	0.000
30	B	30	VAL	0	0.022	0.021	22.088	0.005	0.005	0.000	0.000	0.000	0.000
31	B	31	LEU	0	-0.071	-0.033	24.684	0.001	0.001	0.000	0.000	0.000	0.000
32	B	32	GLU	-1	-0.927	-0.969	28.273	-0.056	-0.056	0.000	0.000	0.000	0.000
33	B	33	ASP	-1	-0.915	-0.958	30.448	-0.061	-0.061	0.000	0.000	0.000	0.000
34	B	34	GLY	0	-0.013	-0.007	34.085	0.003	0.003	0.000	0.000	0.000	0.000
35	B	35	PRO	0	-0.071	-0.025	37.340	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	36	GLN	0	0.029	0.004	35.103	0.004	0.004	0.000	0.000	0.000	0.000
37	B	37	MET	0	-0.093	-0.053	38.603	0.003	0.003	0.000	0.000	0.000	0.000
38	B	38	GLU	-1	-0.893	-0.926	37.423	-0.023	-0.023	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.959	-0.975	40.386	-0.011	-0.011	0.000	0.000	0.000	0.000
40	B	40	SER	0	-0.025	-0.017	42.375	0.000	0.000	0.000	0.000	0.000	0.000
41	B	41	LEU	0	0.002	-0.003	44.251	0.001	0.001	0.000	0.000	0.000	0.000
42	B	42	PRO	0	0.020	-0.002	47.176	0.002	0.002	0.000	0.000	0.000	0.000
43	B	43	PHE	0	0.037	0.008	47.232	0.000	0.000	0.000	0.000	0.000	0.000
44	B	44	ALA	0	-0.018	0.002	49.571	0.000	0.000	0.000	0.000	0.000	0.000
45	B	45	PHE	0	-0.018	-0.014	51.360	0.000	0.000	0.000	0.000	0.000	0.000
46	B	46	HIS	0	-0.020	-0.008	46.238	0.000	0.000	0.000	0.000	0.000	0.000
47	B	47	GLY	0	0.041	0.018	49.918	0.001	0.001	0.000	0.000	0.000	0.000
48	B	48	GLN	0	-0.058	-0.028	50.691	0.001	0.001	0.000	0.000	0.000	0.000
49	B	49	HIS	0	-0.016	0.001	46.800	0.000	0.000	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.041	-0.017	47.753	0.001	0.001	0.000	0.000	0.000	0.000
51	B	51	ASP	-1	-0.819	-0.891	48.971	0.021	0.021	0.000	0.000	0.000	0.000
52	B	52	ASN	0	-0.010	-0.004	48.773	0.000	0.000	0.000	0.000	0.000	0.000
53	B	53	ARG	1	0.863	0.920	45.805	-0.030	-0.030	0.000	0.000	0.000	0.000
54	B	54	GLN	0	0.028	0.017	41.767	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	55	HIS	0	-0.052	-0.035	43.263	0.005	0.005	0.000	0.000	0.000	0.000
56	B	56	THR	0	0.010	0.019	37.615	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	57	VAL	0	0.049	0.020	36.508	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	VAL	0	0.030	0.023	37.897	0.001	0.001	0.000	0.000	0.000	0.000
59	B	59	ASN	0	0.037	-0.005	40.564	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	60	PHE	0	-0.005	-0.015	42.914	-0.001	-0.001	0.000	0.000	0.000	0.000
61	B	61	LEU	0	0.014	0.003	40.789	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	62	GLN	0	0.026	0.007	44.001	0.000	0.000	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.834	0.936	46.857	-0.030	-0.030	0.000	0.000	0.000	0.000
64	B	64	PRO	0	0.035	0.028	49.649	0.001	0.001	0.000	0.000	0.000	0.000
65	B	65	GLN	0	-0.039	-0.025	51.312	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	VAL	0	0.021	0.007	53.313	0.001	0.001	0.000	0.000	0.000	0.000
67	B	67	ILE	0	-0.037	-0.005	53.031	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	PHE	0	-0.016	-0.032	56.613	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	69	ASP	-1	-0.881	-0.950	60.321	0.023	0.023	0.000	0.000	0.000	0.000
70	B	70	SER	0	-0.017	0.003	63.535	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	71	SER	0	-0.002	0.009	66.578	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	TRP	0	-0.009	-0.012	67.746	0.001	0.001	0.000	0.000	0.000	0.000
73	B	73	ALA	0	0.028	0.018	71.247	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	SER	0	-0.016	-0.031	74.625	0.001	0.001	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.933	-0.953	75.306	0.021	0.021	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.009	0.013	70.589	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	PRO	0	-0.033	-0.017	73.439	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	ARG	1	0.997	0.975	71.411	-0.027	-0.027	0.000	0.000	0.000	0.000
79	B	79	ASN	0	-0.073	-0.034	68.716	0.001	0.001	0.000	0.000	0.000	0.000
80	B	80	LYS	1	0.922	0.964	68.684	-0.027	-0.027	0.000	0.000	0.000	0.000
81	B	81	GLN	0	-0.016	-0.019	61.713	0.000	0.000	0.000	0.000	0.000	0.000
82	B	82	PHE	0	0.042	0.024	63.766	-0.001	-0.001	0.000	0.000	0.000	0.000
83	B	83	MET	0	-0.023	0.015	59.013	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	84	ASP	-1	-0.879	-0.929	60.223	0.028	0.028	0.000	0.000	0.000	0.000
85	B	85	SER	0	-0.109	-0.083	57.549	0.002	0.002	0.000	0.000	0.000	0.000
86	B	86	ILE	0	0.032	0.030	53.047	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	87	MET	0	-0.082	-0.048	50.367	0.003	0.003	0.000	0.000	0.000	0.000
88	B	88	ILE	0	-0.009	0.024	47.634	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	89	PRO	0	0.046	-0.006	43.979	0.002	0.002	0.000	0.000	0.000	0.000
90	B	90	ASP	-1	-0.811	-0.878	46.504	0.048	0.048	0.000	0.000	0.000	0.000
91	B	91	ASP	-1	-0.828	-0.899	48.031	0.035	0.035	0.000	0.000	0.000	0.000
92	B	92	ILE	0	-0.026	-0.009	48.546	-0.001	-0.001	0.000	0.000	0.000	0.000
93	B	93	ILE	0	-0.024	-0.034	43.017	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	94	SER	0	-0.047	-0.027	46.174	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	95	PHE	0	0.000	0.015	48.493	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.035	0.005	48.114	0.002	0.002	0.000	0.000	0.000	0.000
97	B	97	MET	0	0.001	0.023	47.045	0.000	0.000	0.000	0.000	0.000	0.000
98	B	98	PHE	0	0.031	-0.003	45.148	0.001	0.001	0.000	0.000	0.000	0.000
99	B	99	ALA	0	0.029	0.028	43.501	0.002	0.002	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.948	-0.980	42.459	0.022	0.022	0.000	0.000	0.000	0.000
101	B	101	LYS	1	0.789	0.897	40.753	-0.027	-0.027	0.000	0.000	0.000	0.000
102	B	102	LEU	0	0.027	0.006	39.031	0.002	0.002	0.000	0.000	0.000	0.000
103	B	103	LYS	1	0.912	0.965	36.936	-0.023	-0.023	0.000	0.000	0.000	0.000
104	B	104	GLY	0	0.030	0.018	34.327	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.017	0.008	33.128	0.004	0.004	0.000	0.000	0.000	0.000
106	B	106	SER	0	-0.011	0.010	31.236	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	107	SER	0	-0.043	-0.041	33.311	0.000	0.000	0.000	0.000	0.000	0.000
108	B	108	LEU	0	0.031	0.008	35.764	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	ARG	1	0.858	0.935	36.233	-0.104	-0.104	0.000	0.000	0.000	0.000
110	B	110	ALA	0	0.039	0.025	38.902	0.001	0.001	0.000	0.000	0.000	0.000
111	B	111	THR	0	-0.090	-0.043	41.934	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	112	ALA	0	0.006	0.010	45.432	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	113	VAL	0	-0.038	-0.023	48.098	0.001	0.001	0.000	0.000	0.000	0.000
114	B	114	ILE	0	0.007	0.011	51.406	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	115	THR	0	0.003	-0.016	54.477	0.001	0.001	0.000	0.000	0.000	0.000
116	B	116	VAL	0	-0.050	-0.021	57.399	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	117	GLN	0	-0.029	-0.030	60.329	0.000	0.000	0.000	0.000	0.000	0.000
118	B	118	PHE	0	-0.022	-0.032	63.823	0.000	0.000	0.000	0.000	0.000	0.000
119	B	119	GLN	0	-0.001	0.019	67.451	0.000	0.000	0.000	0.000	0.000	0.000
120	B	120	THR	0	0.022	-0.016	70.600	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	GLN	0	0.012	0.009	73.868	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.013	-0.016	77.140	0.000	0.000	0.000	0.000	0.000	0.000
123	B	123	PHE	0	-0.083	-0.036	78.650	0.000	0.000	0.000	0.000	0.000	0.000
124	B	124	GLN	0	-0.001	0.021	75.741	0.000	0.000	0.000	0.000	0.000	0.000
125	B	125	ALA	0	0.010	-0.003	76.845	0.001	0.001	0.000	0.000	0.000	0.000
126	B	126	GLY	0	0.044	0.023	74.485	0.000	0.000	0.000	0.000	0.000	0.000
127	B	127	ARG	1	0.797	0.885	68.740	-0.031	-0.031	0.000	0.000	0.000	0.000
128	B	128	VAL	0	-0.003	0.009	66.017	0.000	0.000	0.000	0.000	0.000	0.000
129	B	129	MET	0	-0.069	-0.017	63.346	0.001	0.001	0.000	0.000	0.000	0.000
130	B	130	LEU	0	0.065	0.033	58.647	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	131	GLY	0	0.041	0.009	58.465	0.001	0.001	0.000	0.000	0.000	0.000
132	B	132	SER	0	0.021	0.006	53.442	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	133	PHE	0	-0.014	-0.009	52.678	0.001	0.001	0.000	0.000	0.000	0.000
134	B	134	PRO	0	0.032	0.016	49.133	0.000	0.000	0.000	0.000	0.000	0.000
135	B	135	LEU	0	-0.012	-0.002	44.562	0.000	0.000	0.000	0.000	0.000	0.000
136	B	136	PRO	0	-0.024	-0.010	48.602	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	137	THR	0	0.036	-0.009	46.638	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	138	LEU	0	-0.022	0.012	43.452	0.000	0.000	0.000	0.000	0.000	0.000
139	B	139	ASN	0	-0.022	0.000	47.818	0.001	0.001	0.000	0.000	0.000	0.000
140	B	140	PRO	0	0.077	0.024	50.553	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	141	THR	0	-0.024	-0.015	53.703	-0.002	-0.002	0.000	0.000	0.000	0.000
142	B	142	ARG	1	0.944	0.964	54.953	-0.052	-0.052	0.000	0.000	0.000	0.000
143	B	143	VAL	0	0.040	0.051	54.475	-0.001	-0.001	0.000	0.000	0.000	0.000
144	B	144	LYS	1	0.980	0.979	57.019	-0.035	-0.035	0.000	0.000	0.000	0.000
145	B	145	PHE	0	-0.024	-0.016	60.167	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	146	ALA	0	-0.006	0.004	58.348	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	147	THR	0	0.041	0.008	59.604	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	ASN	0	-0.019	0.020	61.645	0.000	0.000	0.000	0.000	0.000	0.000
149	B	149	HIS	0	-0.017	-0.009	64.817	-0.002	-0.002	0.000	0.000	0.000	0.000
150	B	150	VAL	0	0.120	0.057	65.109	0.002	0.002	0.000	0.000	0.000	0.000
151	B	151	SER	0	-0.073	-0.063	65.759	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.834	0.898	62.562	-0.037	-0.037	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.016	0.031	59.225	0.002	0.002	0.000	0.000	0.000	0.000
154	B	154	MET	0	0.010	-0.001	60.297	0.001	0.001	0.000	0.000	0.000	0.000
155	B	155	LEU	0	-0.065	-0.014	59.499	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	LEU	0	-0.028	0.000	54.312	0.002	0.002	0.000	0.000	0.000	0.000
157	B	157	ASN	0	0.001	0.008	53.503	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	158	HIS	0	-0.002	-0.010	56.208	-0.002	-0.002	0.000	0.000	0.000	0.000
159	B	159	VAL	0	0.053	0.026	58.209	0.001	0.001	0.000	0.000	0.000	0.000
160	B	160	GLN	0	-0.069	-0.036	60.930	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	161	CYS	0	0.034	0.038	64.682	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	ASP	-1	-0.824	-0.908	66.986	0.027	0.027	0.000	0.000	0.000	0.000
163	B	163	ILE	0	0.069	0.035	69.722	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	ALA	0	-0.017	0.003	71.883	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	165	LYS	1	0.772	0.880	70.912	-0.026	-0.026	0.000	0.000	0.000	0.000
166	B	166	GLU	-1	-0.843	-0.922	66.013	0.031	0.031	0.000	0.000	0.000	0.000
167	B	167	THR	0	0.016	0.003	66.437	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	GLU	-1	-0.881	-0.926	60.074	0.032	0.032	0.000	0.000	0.000	0.000
169	B	169	VAL	0	-0.018	-0.011	60.995	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	SER	0	0.020	0.017	56.241	0.000	0.000	0.000	0.000	0.000	0.000
171	B	171	LEU	0	-0.049	-0.002	54.441	0.001	0.001	0.000	0.000	0.000	0.000
172	B	172	ARG	1	0.837	0.898	46.928	-0.058	-0.058	0.000	0.000	0.000	0.000
173	B	173	ILE	0	-0.014	-0.009	48.904	0.001	0.001	0.000	0.000	0.000	0.000
174	B	174	PRO	0	0.019	-0.008	45.588	0.001	0.001	0.000	0.000	0.000	0.000
175	B	175	PHE	0	-0.007	0.006	39.416	-0.001	-0.001	0.000	0.000	0.000	0.000
176	B	176	VAL	0	-0.020	-0.020	43.054	0.003	0.003	0.000	0.000	0.000	0.000
177	B	177	SER	0	0.031	0.005	40.440	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	178	PRO	0	-0.035	-0.002	39.794	0.003	0.003	0.000	0.000	0.000	0.000
179	B	179	TYR	0	-0.004	-0.012	36.654	0.008	0.008	0.000	0.000	0.000	0.000
180	B	180	ASN	0	0.057	0.033	31.670	-0.009	-0.009	0.000	0.000	0.000	0.000
181	B	181	SER	0	0.003	-0.002	34.898	-0.004	-0.004	0.000	0.000	0.000	0.000
182	B	182	TYR	0	-0.044	-0.060	37.283	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	183	ASP	-1	-0.807	-0.878	36.826	0.070	0.070	0.000	0.000	0.000	0.000
184	B	184	LEU	0	0.051	0.030	36.861	-0.005	-0.005	0.000	0.000	0.000	0.000
185	B	185	VAL	0	-0.048	-0.016	34.454	-0.007	-0.007	0.000	0.000	0.000	0.000
186	B	186	SER	0	-0.076	-0.071	37.807	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	187	LYS	1	0.895	0.952	39.966	-0.045	-0.045	0.000	0.000	0.000	0.000
188	B	188	ARG	1	0.888	0.962	40.117	-0.055	-0.055	0.000	0.000	0.000	0.000
189	B	189	PHE	0	-0.018	-0.020	40.324	0.003	0.003	0.000	0.000	0.000	0.000
190	B	190	PRO	0	0.061	0.036	43.601	0.003	0.003	0.000	0.000	0.000	0.000
191	B	191	TRP	0	0.069	0.021	42.937	0.001	0.001	0.000	0.000	0.000	0.000
192	B	192	ALA	0	-0.022	-0.025	46.633	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	LYS	1	0.918	0.979	50.411	-0.041	-0.041	0.000	0.000	0.000	0.000
194	B	194	VAL	0	0.012	0.010	53.579	0.000	0.000	0.000	0.000	0.000	0.000
195	B	195	VAL	0	-0.052	-0.020	55.967	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	196	GLY	0	0.101	0.039	59.583	0.001	0.001	0.000	0.000	0.000	0.000
197	B	197	LEU	0	-0.081	-0.032	62.746	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	198	VAL	0	0.082	0.055	65.998	0.000	0.000	0.000	0.000	0.000	0.000
199	B	199	TYR	0	-0.018	-0.028	68.221	0.000	0.000	0.000	0.000	0.000	0.000
200	B	200	SER	0	-0.044	-0.038	70.305	0.000	0.000	0.000	0.000	0.000	0.000
201	B	201	PRO	0	-0.013	0.001	73.697	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	LEU	0	0.029	0.031	73.418	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	THR	0	-0.005	-0.010	77.120	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	THR	0	-0.012	-0.004	79.905	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	205	THR	0	0.023	0.000	80.071	0.000	0.000	0.000	0.000	0.000	0.000
206	B	206	ILE	0	-0.035	-0.003	77.316	0.000	0.000	0.000	0.000	0.000	0.000
207	B	207	PRO	0	0.032	0.024	73.844	0.001	0.001	0.000	0.000	0.000	0.000
208	B	208	VAL	0	0.000	0.005	69.992	0.000	0.000	0.000	0.000	0.000	0.000
209	B	209	ASP	-1	-0.848	-0.933	69.007	0.020	0.020	0.000	0.000	0.000	0.000
210	B	210	PHE	0	-0.052	-0.042	62.796	0.001	0.001	0.000	0.000	0.000	0.000
211	B	211	ILE	0	0.043	0.032	60.434	0.000	0.000	0.000	0.000	0.000	0.000
212	B	212	VAL	0	-0.027	0.001	56.977	0.001	0.001	0.000	0.000	0.000	0.000
213	B	213	TYR	0	0.018	-0.009	55.545	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	214	GLY	0	0.023	-0.001	52.522	0.001	0.001	0.000	0.000	0.000	0.000
215	B	215	HIS	0	-0.062	-0.033	48.713	-0.003	-0.003	0.000	0.000	0.000	0.000
216	B	216	PHE	0	-0.035	-0.012	44.517	0.002	0.002	0.000	0.000	0.000	0.000
217	B	217	GLU	-1	-0.776	-0.881	45.010	0.050	0.050	0.000	0.000	0.000	0.000
218	B	218	ASP	-1	-0.843	-0.910	41.916	0.071	0.071	0.000	0.000	0.000	0.000
219	B	219	VAL	0	-0.013	-0.009	38.807	0.003	0.003	0.000	0.000	0.000	0.000
220	B	220	GLU	-1	-0.884	-0.939	34.773	0.111	0.111	0.000	0.000	0.000	0.000
221	B	221	LEU	0	-0.034	-0.024	34.992	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	GLY	0	-0.006	0.008	32.056	0.006	0.006	0.000	0.000	0.000	0.000
223	B	223	CYS	0	-0.004	0.000	26.968	0.002	0.002	0.000	0.000	0.000	0.000
224	B	224	PRO	0	0.096	0.048	27.479	-0.006	-0.006	0.000	0.000	0.000	0.000
225	B	225	THR	0	-0.066	-0.039	28.686	0.005	0.005	0.000	0.000	0.000	0.000
226	B	226	SER	0	0.050	0.025	30.865	-0.002	-0.002	0.000	0.000	0.000	0.000
227	B	227	GLY	0	0.017	-0.012	32.799	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	228	MET	0	-0.067	-0.031	34.945	-0.003	-0.003	0.000	0.000	0.000	0.000
229	B	229	LEU	0	0.017	0.011	35.563	0.003	0.003	0.000	0.000	0.000	0.000
230	B	230	ALA	0	0.001	0.005	37.659	-0.004	-0.004	0.000	0.000	0.000	0.000
231	B	231	GLN	0	0.003	0.005	39.298	0.003	0.003	0.000	0.000	0.000	0.000

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