FMO DATABASE

FMODB ID: 2JMYR

Calculation Name: 5X3X-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X3X

Chain ID: M

ChEMBL ID:

UniProt ID: D5AUZ9

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1993945.258656
FMO2-HF: Nuclear repulsion	1921377.198149
FMO2-HF: Total energy	-72568.060507
FMO2-MP2: Total energy	-72780.880323

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(M:1:MET)

Summations of interaction energy for fragment #1(M: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.
-7.987	-5.058	12.542	-5.174	-10.296	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / q_NPA : -0.015

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	M	3	ILE	0	-0.011	0.003	3.726	-0.222	1.130	-0.004	-0.673	-0.676	0.002
4	M	4	MET	0	0.068	0.045	6.360	-0.025	-0.025	0.000	0.000	0.000	0.000
5	M	5	GLU	-1	-0.646	-0.797	7.644	-0.519	-0.519	0.000	0.000	0.000	0.000
6	M	6	GLY	0	-0.031	-0.012	11.321	0.086	0.086	0.000	0.000	0.000	0.000
7	M	7	TYR	0	-0.005	0.005	9.814	0.119	0.119	0.000	0.000	0.000	0.000
8	M	8	LEU	0	0.002	0.006	11.391	0.081	0.081	0.000	0.000	0.000	0.000
9	M	9	PRO	0	0.029	0.036	13.984	-0.027	-0.027	0.000	0.000	0.000	0.000
10	M	10	VAL	0	0.069	0.010	17.763	-0.030	-0.030	0.000	0.000	0.000	0.000
11	M	11	THR	0	0.013	0.003	19.984	-0.023	-0.023	0.000	0.000	0.000	0.000
12	M	12	HIS	0	0.047	0.014	16.235	-0.030	-0.030	0.000	0.000	0.000	0.000
13	M	13	ALA	0	-0.019	0.012	15.787	-0.045	-0.045	0.000	0.000	0.000	0.000
14	M	14	ILE	0	0.030	0.006	16.834	-0.048	-0.048	0.000	0.000	0.000	0.000
15	M	15	GLY	0	0.017	0.015	19.704	-0.011	-0.011	0.000	0.000	0.000	0.000
16	M	16	TRP	0	0.023	0.007	14.204	-0.027	-0.027	0.000	0.000	0.000	0.000
17	M	17	SER	0	-0.004	-0.006	16.240	-0.065	-0.065	0.000	0.000	0.000	0.000
18	M	18	LEU	0	-0.047	-0.026	17.535	0.000	0.000	0.000	0.000	0.000	0.000
19	M	19	ALA	0	-0.006	0.002	17.063	0.011	0.011	0.000	0.000	0.000	0.000
20	M	20	ALA	0	0.016	0.001	14.729	-0.007	-0.007	0.000	0.000	0.000	0.000
21	M	21	ALA	0	0.014	0.007	16.614	-0.004	-0.004	0.000	0.000	0.000	0.000
22	M	22	PRO	0	0.013	0.012	19.686	0.011	0.011	0.000	0.000	0.000	0.000
23	M	23	PHE	0	0.007	0.001	17.180	0.012	0.012	0.000	0.000	0.000	0.000
24	M	24	VAL	0	0.014	0.003	16.085	0.001	0.001	0.000	0.000	0.000	0.000
25	M	25	VAL	0	0.009	-0.001	18.586	0.017	0.017	0.000	0.000	0.000	0.000
26	M	26	ALA	0	0.005	0.011	21.290	0.025	0.025	0.000	0.000	0.000	0.000
27	M	27	GLY	0	-0.008	-0.012	19.897	0.023	0.023	0.000	0.000	0.000	0.000
28	M	28	ALA	0	0.004	0.006	20.981	0.013	0.013	0.000	0.000	0.000	0.000
29	M	29	LEU	0	-0.015	-0.018	22.474	0.027	0.027	0.000	0.000	0.000	0.000
30	M	30	LYS	1	0.935	0.977	22.133	0.302	0.302	0.000	0.000	0.000	0.000
31	M	31	ILE	0	0.038	0.019	19.782	0.021	0.021	0.000	0.000	0.000	0.000
32	M	32	ARG	1	0.943	0.967	24.314	0.248	0.248	0.000	0.000	0.000	0.000
33	M	33	LYS	1	0.949	0.982	27.437	0.203	0.203	0.000	0.000	0.000	0.000
34	M	34	ILE	0	0.036	0.010	24.700	0.007	0.007	0.000	0.000	0.000	0.000
35	M	35	VAL	0	-0.047	-0.011	26.068	0.009	0.009	0.000	0.000	0.000	0.000
36	M	36	ALA	0	-0.035	-0.016	28.832	0.010	0.010	0.000	0.000	0.000	0.000
37	M	37	GLU	-1	-0.961	-0.971	31.469	-0.159	-0.159	0.000	0.000	0.000	0.000
38	M	38	ARG	1	0.913	0.960	29.938	0.167	0.167	0.000	0.000	0.000	0.000
39	M	39	PRO	0	0.044	0.032	29.782	-0.015	-0.015	0.000	0.000	0.000	0.000
40	M	40	GLU	-1	-0.818	-0.940	29.413	-0.178	-0.178	0.000	0.000	0.000	0.000
41	M	41	ALA	0	-0.024	-0.025	25.712	-0.011	-0.011	0.000	0.000	0.000	0.000
42	M	42	ARG	1	0.925	0.961	24.627	0.180	0.180	0.000	0.000	0.000	0.000
43	M	43	MET	0	0.017	0.019	23.964	-0.022	-0.022	0.000	0.000	0.000	0.000
44	M	44	THR	0	-0.012	-0.006	23.324	-0.023	-0.023	0.000	0.000	0.000	0.000
45	M	45	LEU	0	0.025	0.010	20.003	-0.023	-0.023	0.000	0.000	0.000	0.000
46	M	46	ALA	0	-0.004	0.003	19.050	-0.046	-0.046	0.000	0.000	0.000	0.000
47	M	47	ALA	0	0.004	0.002	18.988	-0.024	-0.024	0.000	0.000	0.000	0.000
48	M	48	ALA	0	-0.002	0.003	17.303	-0.017	-0.017	0.000	0.000	0.000	0.000
49	M	49	GLY	0	0.020	0.005	14.503	-0.055	-0.055	0.000	0.000	0.000	0.000
50	M	50	ALA	0	0.010	0.002	13.783	-0.079	-0.079	0.000	0.000	0.000	0.000
51	M	51	PHE	0	-0.008	-0.003	14.715	-0.013	-0.013	0.000	0.000	0.000	0.000
52	M	52	ALA	0	-0.007	-0.004	10.828	-0.004	-0.004	0.000	0.000	0.000	0.000
53	M	53	PHE	0	0.028	0.019	9.831	-0.128	-0.128	0.000	0.000	0.000	0.000
54	M	54	VAL	0	0.037	0.042	10.468	-0.032	-0.032	0.000	0.000	0.000	0.000
55	M	55	LEU	0	0.005	0.005	8.897	0.054	0.054	0.000	0.000	0.000	0.000
56	M	56	SER	0	-0.100	-0.074	6.206	0.050	0.050	0.000	0.000	0.000	0.000
57	M	57	ALA	0	0.020	0.004	6.700	-0.059	-0.059	0.000	0.000	0.000	0.000
58	M	58	LEU	0	-0.045	-0.005	9.099	0.137	0.137	0.000	0.000	0.000	0.000
59	M	59	LYS	1	0.885	0.960	9.216	0.051	0.051	0.000	0.000	0.000	0.000
60	M	60	ILE	0	0.087	0.024	9.253	-0.070	-0.070	0.000	0.000	0.000	0.000
61	M	61	PRO	0	-0.009	0.010	10.441	0.140	0.140	0.000	0.000	0.000	0.000
62	M	62	SER	0	-0.005	-0.008	9.784	0.044	0.044	0.000	0.000	0.000	0.000
63	M	63	VAL	0	0.019	0.013	11.591	-0.128	-0.128	0.000	0.000	0.000	0.000
64	M	64	THR	0	0.028	0.006	11.558	-0.088	-0.088	0.000	0.000	0.000	0.000
65	M	65	GLY	0	0.017	0.011	13.884	-0.030	-0.030	0.000	0.000	0.000	0.000
66	M	66	SER	0	-0.021	0.002	7.956	-0.110	-0.110	0.000	0.000	0.000	0.000
67	M	67	CYS	0	-0.046	-0.041	9.032	-0.166	-0.166	0.000	0.000	0.000	0.000
68	M	68	SER	0	0.013	0.026	6.035	0.068	0.068	0.000	0.000	0.000	0.000
69	M	69	HIS	1	0.810	0.882	4.760	-0.514	-0.431	-0.001	-0.006	-0.075	0.000
70	M	70	PRO	0	0.004	0.018	4.852	0.543	0.716	-0.001	-0.007	-0.165	0.000
71	M	71	THR	0	0.017	-0.016	2.313	-2.020	-1.403	2.213	-0.801	-2.029	-0.006
72	M	72	GLY	0	0.066	0.024	4.772	-0.208	-0.132	-0.001	-0.004	-0.072	0.000
73	M	73	THR	0	-0.031	0.017	5.295	0.074	0.074	0.000	0.000	0.000	0.000
74	M	74	GLY	0	0.014	-0.016	7.913	0.195	0.195	0.000	0.000	0.000	0.000
75	M	75	LEU	0	0.030	0.019	10.558	0.059	0.059	0.000	0.000	0.000	0.000
76	M	76	GLY	0	0.030	0.018	11.318	0.064	0.064	0.000	0.000	0.000	0.000
77	M	77	ALA	0	0.003	0.012	12.221	0.069	0.069	0.000	0.000	0.000	0.000
78	M	78	VAL	0	0.018	-0.013	13.997	0.062	0.062	0.000	0.000	0.000	0.000
79	M	79	VAL	0	-0.063	-0.019	15.744	0.046	0.046	0.000	0.000	0.000	0.000
80	M	80	PHE	0	-0.075	-0.048	14.980	0.032	0.032	0.000	0.000	0.000	0.000
81	M	81	GLY	0	0.029	0.018	16.436	-0.044	-0.044	0.000	0.000	0.000	0.000
82	M	82	PRO	0	0.007	-0.023	15.529	0.001	0.001	0.000	0.000	0.000	0.000
83	M	83	SER	0	-0.019	-0.001	16.251	-0.027	-0.027	0.000	0.000	0.000	0.000
84	M	84	VAL	0	-0.019	-0.011	17.357	-0.018	-0.018	0.000	0.000	0.000	0.000
85	M	85	MET	0	0.053	0.043	11.713	0.009	0.009	0.000	0.000	0.000	0.000
86	M	86	ALA	0	0.011	0.022	13.656	-0.086	-0.086	0.000	0.000	0.000	0.000
87	M	87	VAL	0	-0.009	-0.020	14.656	-0.045	-0.045	0.000	0.000	0.000	0.000
88	M	88	LEU	0	-0.008	-0.001	14.548	-0.010	-0.010	0.000	0.000	0.000	0.000
89	M	89	GLY	0	0.011	0.012	10.914	-0.059	-0.059	0.000	0.000	0.000	0.000
90	M	90	VAL	0	0.046	0.020	10.887	-0.136	-0.136	0.000	0.000	0.000	0.000
91	M	91	ILE	0	-0.037	-0.011	13.140	-0.022	-0.022	0.000	0.000	0.000	0.000
92	M	92	VAL	0	-0.013	-0.007	8.407	0.024	0.024	0.000	0.000	0.000	0.000
93	M	93	LEU	0	0.005	0.008	6.688	-0.038	-0.038	0.000	0.000	0.000	0.000
94	M	94	LEU	0	0.022	0.008	9.640	0.023	0.023	0.000	0.000	0.000	0.000
95	M	95	PHE	0	0.010	0.007	12.716	0.052	0.052	0.000	0.000	0.000	0.000
96	M	96	GLN	0	0.059	0.030	5.860	-0.185	-0.185	0.000	0.000	0.000	0.000
97	M	97	ALA	0	-0.030	-0.001	9.067	-0.011	-0.011	0.000	0.000	0.000	0.000
98	M	98	LEU	0	-0.046	-0.035	10.573	0.100	0.100	0.000	0.000	0.000	0.000
99	M	99	LEU	0	-0.068	-0.028	12.596	0.081	0.081	0.000	0.000	0.000	0.000
100	M	100	LEU	0	-0.049	-0.024	8.254	0.047	0.047	0.000	0.000	0.000	0.000
101	M	101	ALA	0	-0.007	0.015	9.971	0.030	0.030	0.000	0.000	0.000	0.000
102	M	102	HIS	0	-0.065	-0.051	1.971	-0.369	-0.780	3.386	-0.986	-1.989	-0.003
103	M	103	GLY	0	-0.035	-0.026	5.829	-0.318	-0.318	0.000	0.000	0.000	0.000
104	M	104	GLY	0	0.048	0.014	7.509	-0.078	-0.078	0.000	0.000	0.000	0.000
105	M	105	LEU	0	-0.093	-0.061	10.405	-0.070	-0.070	0.000	0.000	0.000	0.000
106	M	106	THR	0	-0.073	-0.085	13.821	0.021	0.021	0.000	0.000	0.000	0.000
107	M	107	THR	0	0.005	-0.001	9.412	0.073	0.073	0.000	0.000	0.000	0.000
108	M	108	LEU	0	-0.019	0.010	10.633	-0.172	-0.172	0.000	0.000	0.000	0.000
109	M	109	GLY	0	0.030	0.003	11.374	0.143	0.143	0.000	0.000	0.000	0.000
110	M	110	ALA	0	0.001	-0.003	10.738	0.033	0.033	0.000	0.000	0.000	0.000
111	M	111	ASN	0	0.061	0.017	7.048	-0.199	-0.199	0.000	0.000	0.000	0.000
112	M	112	ALA	0	-0.015	-0.008	8.137	-0.135	-0.135	0.000	0.000	0.000	0.000
113	M	113	PHE	0	-0.015	-0.006	10.688	0.029	0.029	0.000	0.000	0.000	0.000
114	M	114	SER	0	0.026	0.025	6.756	-0.069	-0.069	0.000	0.000	0.000	0.000
115	M	115	MET	0	0.059	0.023	3.051	-0.654	0.123	0.110	-0.147	-0.740	0.000
116	M	116	ALA	0	0.012	0.014	6.951	0.333	0.333	0.000	0.000	0.000	0.000
117	M	117	ILE	0	-0.068	-0.030	10.191	0.129	0.129	0.000	0.000	0.000	0.000
118	M	118	VAL	0	-0.018	0.002	10.320	0.099	0.099	0.000	0.000	0.000	0.000
119	M	119	GLY	0	0.011	0.005	8.177	0.106	0.106	0.000	0.000	0.000	0.000
120	M	120	PRO	0	-0.028	-0.045	9.071	0.196	0.196	0.000	0.000	0.000	0.000
121	M	121	TRP	0	-0.042	-0.004	11.791	0.113	0.113	0.000	0.000	0.000	0.000
122	M	122	VAL	0	0.026	0.018	11.758	0.077	0.077	0.000	0.000	0.000	0.000
123	M	123	ALA	0	0.029	0.025	11.016	0.076	0.076	0.000	0.000	0.000	0.000
124	M	124	PHE	0	0.020	0.000	13.002	0.080	0.080	0.000	0.000	0.000	0.000
125	M	125	GLY	0	-0.029	-0.010	16.277	0.045	0.045	0.000	0.000	0.000	0.000
126	M	126	VAL	0	0.009	-0.009	15.140	0.033	0.033	0.000	0.000	0.000	0.000
127	M	127	TYR	0	-0.005	0.008	16.810	0.027	0.027	0.000	0.000	0.000	0.000
128	M	128	LYS	1	0.938	0.958	18.298	0.199	0.199	0.000	0.000	0.000	0.000
129	M	129	LEU	0	-0.076	-0.035	20.773	0.018	0.018	0.000	0.000	0.000	0.000
130	M	130	ALA	0	0.051	0.031	20.296	0.015	0.015	0.000	0.000	0.000	0.000
131	M	131	GLY	0	0.030	0.020	22.215	0.011	0.011	0.000	0.000	0.000	0.000
132	M	132	LYS	1	0.915	0.961	24.139	0.064	0.064	0.000	0.000	0.000	0.000
133	M	133	ALA	0	-0.066	-0.028	25.399	0.005	0.005	0.000	0.000	0.000	0.000
134	M	134	GLY	0	0.024	0.013	27.229	0.011	0.011	0.000	0.000	0.000	0.000
135	M	135	ALA	0	-0.040	-0.007	22.814	0.007	0.007	0.000	0.000	0.000	0.000
136	M	136	SER	0	0.037	0.016	24.767	-0.012	-0.012	0.000	0.000	0.000	0.000
137	M	137	MET	0	0.047	0.016	21.504	-0.007	-0.007	0.000	0.000	0.000	0.000
138	M	138	ALA	0	0.075	0.029	20.320	-0.010	-0.010	0.000	0.000	0.000	0.000
139	M	139	VAL	0	0.007	0.005	19.122	0.011	0.011	0.000	0.000	0.000	0.000
140	M	140	ALA	0	0.016	0.007	18.639	0.004	0.004	0.000	0.000	0.000	0.000
141	M	141	VAL	0	0.010	-0.003	15.352	-0.022	-0.022	0.000	0.000	0.000	0.000
142	M	142	PHE	0	-0.010	0.009	14.286	-0.031	-0.031	0.000	0.000	0.000	0.000
143	M	143	LEU	0	-0.018	-0.009	13.952	0.028	0.028	0.000	0.000	0.000	0.000
144	M	144	ALA	0	-0.016	-0.007	13.784	-0.018	-0.018	0.000	0.000	0.000	0.000
145	M	145	ALA	0	-0.002	-0.014	10.114	-0.096	-0.096	0.000	0.000	0.000	0.000
146	M	146	PHE	0	0.008	0.023	8.890	-0.068	-0.068	0.000	0.000	0.000	0.000
147	M	147	LEU	0	-0.004	-0.017	9.980	0.065	0.065	0.000	0.000	0.000	0.000
148	M	148	GLY	0	-0.004	-0.002	9.518	-0.025	-0.025	0.000	0.000	0.000	0.000
149	M	149	ASP	-1	-0.833	-0.923	5.460	-0.789	-0.789	0.000	0.000	0.000	0.000
150	M	150	LEU	0	-0.011	-0.008	6.088	-0.085	-0.085	0.000	0.000	0.000	0.000
151	M	151	ALA	0	0.026	0.026	8.477	0.114	0.114	0.000	0.000	0.000	0.000
152	M	152	THR	0	-0.038	-0.002	4.369	-0.451	-0.326	-0.001	-0.013	-0.110	0.000
153	M	153	TYR	0	-0.029	-0.064	5.563	-0.150	-0.150	0.000	0.000	0.000	0.000
154	M	154	VAL	0	-0.007	0.002	6.577	0.282	0.282	0.000	0.000	0.000	0.000
155	M	155	THR	0	-0.049	-0.061	8.960	0.022	0.022	0.000	0.000	0.000	0.000
156	M	156	THR	0	-0.001	-0.006	4.946	-0.217	-0.217	0.000	0.000	0.000	0.000
157	M	157	SER	0	-0.012	-0.017	7.902	0.231	0.231	0.000	0.000	0.000	0.000
158	M	158	LEU	0	-0.006	0.001	9.589	-0.023	-0.023	0.000	0.000	0.000	0.000
159	M	159	GLN	0	-0.046	-0.017	10.137	-0.072	-0.072	0.000	0.000	0.000	0.000
160	M	160	LEU	0	0.001	0.007	7.898	-0.022	-0.022	0.000	0.000	0.000	0.000
161	M	161	ALA	0	0.011	0.013	12.193	-0.003	-0.003	0.000	0.000	0.000	0.000
162	M	162	LEU	0	-0.075	-0.036	15.007	-0.027	-0.027	0.000	0.000	0.000	0.000
163	M	163	ALA	0	-0.037	-0.022	14.552	-0.019	-0.019	0.000	0.000	0.000	0.000
164	M	164	TYR	0	-0.090	-0.049	13.465	0.003	0.003	0.000	0.000	0.000	0.000
165	M	165	PRO	0	0.017	0.017	17.137	0.050	0.050	0.000	0.000	0.000	0.000
166	M	166	ASP	-1	-0.824	-0.885	19.548	0.240	0.240	0.000	0.000	0.000	0.000
167	M	167	PRO	0	0.007	0.006	20.778	-0.018	-0.018	0.000	0.000	0.000	0.000
168	M	168	ALA	0	-0.029	-0.020	24.216	-0.014	-0.014	0.000	0.000	0.000	0.000
169	M	169	SER	0	0.011	0.025	22.653	-0.002	-0.002	0.000	0.000	0.000	0.000
170	M	170	GLY	0	0.027	0.080	23.069	-0.008	-0.008	0.000	0.000	0.000	0.000
171	M	171	PHE	0	0.016	-0.009	19.171	0.028	0.028	0.000	0.000	0.000	0.000
172	M	172	LEU	0	0.022	0.009	18.400	0.037	0.037	0.000	0.000	0.000	0.000
173	M	173	GLY	0	0.170	-0.003	19.342	0.037	0.037	0.000	0.000	0.000	0.000
174	M	174	ALA	0	-0.102	-0.051	16.070	0.053	0.053	0.000	0.000	0.000	0.000
175	M	175	ALA	0	0.005	-0.001	14.485	0.090	0.090	0.000	0.000	0.000	0.000
176	M	176	LEU	0	-0.002	0.006	14.247	0.111	0.111	0.000	0.000	0.000	0.000
177	M	177	LYS	1	0.837	0.942	15.423	-0.256	-0.256	0.000	0.000	0.000	0.000
178	M	178	PHE	0	0.021	-0.001	10.085	0.091	0.091	0.000	0.000	0.000	0.000
179	M	179	GLY	0	0.055	0.034	10.351	0.328	0.328	0.000	0.000	0.000	0.000
180	M	180	SER	0	-0.014	-0.005	11.380	0.184	0.184	0.000	0.000	0.000	0.000
181	M	181	VAL	0	-0.007	-0.002	9.817	0.051	0.051	0.000	0.000	0.000	0.000
182	M	182	PHE	0	0.012	0.003	5.298	0.271	0.374	-0.001	-0.005	-0.096	0.000
183	M	183	ALA	0	0.012	0.011	7.710	0.500	0.500	0.000	0.000	0.000	0.000
184	M	184	LEU	0	-0.029	-0.013	10.215	-0.011	-0.011	0.000	0.000	0.000	0.000
185	M	185	THR	0	-0.007	-0.010	5.887	0.232	0.232	0.000	0.000	0.000	0.000
186	M	186	GLN	0	-0.002	-0.006	2.546	-3.561	-3.460	4.838	-2.107	-2.831	0.001
187	M	187	ILE	0	0.040	0.036	6.554	-0.453	-0.453	0.000	0.000	0.000	0.000
188	M	188	PRO	0	-0.001	-0.009	9.467	-0.240	-0.240	0.000	0.000	0.000	0.000
189	M	189	LEU	0	0.015	0.007	3.249	-0.189	-0.256	2.004	-0.425	-1.513	0.000
190	M	190	ALA	0	0.029	0.013	7.320	-0.454	-0.454	0.000	0.000	0.000	0.000
191	M	191	ILE	0	-0.041	-0.013	8.077	-0.319	-0.319	0.000	0.000	0.000	0.000
192	M	192	ALA	0	0.000	0.003	9.972	-0.169	-0.169	0.000	0.000	0.000	0.000
193	M	193	GLU	-1	-0.785	-0.872	5.998	-0.336	-0.336	0.000	0.000	0.000	0.000
194	M	194	GLY	0	0.040	0.004	9.438	-0.206	-0.206	0.000	0.000	0.000	0.000
195	M	195	PHE	0	-0.035	-0.032	12.099	-0.065	-0.065	0.000	0.000	0.000	0.000
196	M	196	LEU	0	-0.010	-0.008	10.759	-0.069	-0.069	0.000	0.000	0.000	0.000
197	M	197	THR	0	-0.036	-0.034	10.682	-0.079	-0.079	0.000	0.000	0.000	0.000
198	M	198	VAL	0	0.014	0.011	13.621	-0.038	-0.038	0.000	0.000	0.000	0.000
199	M	199	ILE	0	0.035	0.022	16.922	-0.019	-0.019	0.000	0.000	0.000	0.000
200	M	200	VAL	0	-0.038	-0.015	15.179	-0.020	-0.020	0.000	0.000	0.000	0.000
201	M	201	VAL	0	0.007	-0.011	16.752	-0.015	-0.015	0.000	0.000	0.000	0.000
202	M	202	ASP	-1	-0.912	-0.938	19.222	-0.003	-0.003	0.000	0.000	0.000	0.000
203	M	203	ALA	0	-0.033	-0.019	21.144	-0.003	-0.003	0.000	0.000	0.000	0.000
204	M	204	LEU	0	-0.095	-0.060	18.634	-0.008	-0.008	0.000	0.000	0.000	0.000
205	M	205	ALA	0	-0.018	0.011	22.598	-0.003	-0.003	0.000	0.000	0.000	0.000
206	M	206	GLY	0	-0.027	-0.002	25.073	0.004	0.004	0.000	0.000	0.000	0.000
207	M	207	LYS	1	0.909	0.957	22.650	0.130	0.130	0.000	0.000	0.000	0.000

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