FMO DATABASE

FMODB ID: 85Z1Y

Calculation Name: 4AO6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AO6

Chain ID: A

ChEMBL ID:

UniProt ID:

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2650740.179216
FMO2-HF: Nuclear repulsion	2565513.731691
FMO2-HF: Total energy	-85226.447525
FMO2-MP2: Total energy	-85473.767046

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(A:5:MET)

Summations of interaction energy for fragment #1(A:5: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.
-11.452	-20.938	28.575	-9.487	-9.602	-0.052

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.018

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	A	7	TRP	0	-0.046	-0.050	3.814	-1.060	1.231	-0.028	-1.250	-1.013	0.004
4	A	8	ASN	0	-0.133	-0.071	6.850	0.252	0.252	0.000	0.000	0.000	0.000
5	A	9	GLY	0	0.028	0.009	7.130	-0.317	-0.317	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.876	0.940	9.377	0.933	0.933	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.909	-0.942	12.436	-0.755	-0.755	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.862	-0.910	14.575	-0.267	-0.267	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.820	0.888	18.116	0.220	0.220	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.816	0.906	19.873	0.315	0.315	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.005	-0.009	23.405	0.007	0.007	0.000	0.000	0.000	0.000
12	A	16	SER	0	0.009	0.003	24.891	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.007	0.007	19.529	0.003	0.003	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.038	-0.018	16.161	0.035	0.035	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.853	-0.910	15.363	-0.341	-0.341	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.835	0.882	11.313	0.679	0.679	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.072	0.038	10.206	0.033	0.033	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.027	-0.019	4.844	-0.226	-0.226	0.000	0.000	0.000	0.000
19	A	23	SER	0	0.019	0.016	4.014	0.418	1.220	-0.001	-0.465	-0.335	-0.001
20	A	24	LEU	0	0.022	0.008	1.784	-7.327	-17.613	27.896	-12.356	-5.255	-0.053
21	A	25	GLU	-1	-0.889	-0.923	2.812	0.218	-4.195	0.187	5.270	-1.044	0.003
22	A	26	VAL	0	-0.025	-0.015	4.786	-0.217	0.010	-0.001	-0.011	-0.215	0.000
23	A	27	ASP	-1	-0.950	-0.967	7.098	0.242	0.242	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.041	-0.025	9.294	-0.114	-0.114	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.794	0.864	10.084	-0.692	-0.692	0.000	0.000	0.000	0.000
26	A	30	THR	0	0.024	0.019	7.023	0.359	0.359	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.022	-0.024	6.069	-0.265	-0.265	0.000	0.000	0.000	0.000
28	A	32	PRO	0	0.001	0.015	5.846	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.060	0.011	7.823	0.180	0.180	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.042	-0.013	9.054	-0.201	-0.201	0.000	0.000	0.000	0.000
31	A	35	TYR	0	-0.017	-0.034	10.314	0.101	0.101	0.000	0.000	0.000	0.000
32	A	36	TRP	0	0.001	-0.020	12.313	-0.027	-0.027	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.052	0.010	15.688	0.004	0.004	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.020	0.003	17.563	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.068	-0.025	19.875	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.838	-0.885	21.526	-0.199	-0.199	0.000	0.000	0.000	0.000
37	A	41	GLY	0	-0.063	-0.029	22.761	0.016	0.016	0.000	0.000	0.000	0.000
38	A	42	SER	0	0.037	-0.019	18.984	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.037	-0.022	18.552	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.850	-0.919	18.924	-0.081	-0.081	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.783	0.890	19.392	0.083	0.083	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.007	0.019	12.659	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	47	VAL	0	-0.036	-0.023	17.257	0.032	0.032	0.000	0.000	0.000	0.000
44	A	48	LEU	0	0.009	0.017	12.647	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.043	-0.028	15.525	0.020	0.020	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.033	0.009	16.288	0.001	0.001	0.000	0.000	0.000	0.000
47	A	51	HIS	0	-0.026	-0.042	15.363	0.012	0.012	0.000	0.000	0.000	0.000
48	A	60	GLU	-1	-0.846	-0.916	22.395	-0.114	-0.114	0.000	0.000	0.000	0.000
49	A	61	TYR	0	0.026	-0.006	23.581	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	62	ILE	0	0.016	0.012	18.236	0.000	0.000	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.735	-0.831	19.740	-0.224	-0.224	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.082	-0.060	21.440	0.003	0.003	0.000	0.000	0.000	0.000
53	A	65	VAL	0	0.018	-0.003	22.056	0.000	0.000	0.000	0.000	0.000	0.000
54	A	66	ALA	0	0.033	0.025	18.960	0.003	0.003	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.835	0.895	20.789	0.168	0.168	0.000	0.000	0.000	0.000
56	A	68	LEU	0	-0.049	-0.026	23.342	0.004	0.004	0.000	0.000	0.000	0.000
57	A	69	LEU	0	-0.009	-0.005	20.412	0.008	0.008	0.000	0.000	0.000	0.000
58	A	70	VAL	0	0.060	0.040	19.590	0.005	0.005	0.000	0.000	0.000	0.000
59	A	71	GLY	0	-0.031	-0.006	22.251	0.004	0.004	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.709	0.826	25.200	0.072	0.072	0.000	0.000	0.000	0.000
61	A	73	GLY	0	0.019	0.006	23.475	0.010	0.010	0.000	0.000	0.000	0.000
62	A	74	ILE	0	-0.116	-0.031	20.007	0.003	0.003	0.000	0.000	0.000	0.000
63	A	75	SER	0	0.042	0.008	15.680	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	76	ALA	0	-0.023	-0.016	16.191	0.036	0.036	0.000	0.000	0.000	0.000
65	A	77	MET	0	-0.026	0.019	8.868	-0.036	-0.036	0.000	0.000	0.000	0.000
66	A	78	ALA	0	-0.019	-0.005	12.417	0.071	0.071	0.000	0.000	0.000	0.000
67	A	79	ILE	0	0.034	0.021	8.443	-0.085	-0.085	0.000	0.000	0.000	0.000
68	A	80	ASP	-1	-0.905	-0.942	11.220	-0.116	-0.116	0.000	0.000	0.000	0.000
69	A	81	GLY	0	0.016	-0.007	12.554	0.075	0.075	0.000	0.000	0.000	0.000
70	A	82	PRO	0	-0.080	-0.024	15.280	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	83	GLY	0	0.014	0.003	17.535	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	97	THR	0	-0.001	-0.007	29.779	0.001	0.001	0.000	0.000	0.000	0.000
73	A	98	ASP	-1	-0.794	-0.884	26.442	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	99	VAL	0	0.073	0.036	22.643	0.003	0.003	0.000	0.000	0.000	0.000
75	A	100	VAL	0	-0.019	-0.015	25.153	0.005	0.005	0.000	0.000	0.000	0.000
76	A	101	GLY	0	-0.026	-0.004	27.312	0.004	0.004	0.000	0.000	0.000	0.000
77	A	102	LEU	0	-0.052	-0.015	26.554	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.796	-0.887	29.624	0.018	0.018	0.000	0.000	0.000	0.000
79	A	104	ALA	0	-0.019	-0.023	27.316	0.005	0.005	0.000	0.000	0.000	0.000
80	A	105	PHE	0	0.014	0.008	22.236	0.006	0.006	0.000	0.000	0.000	0.000
81	A	106	PRO	0	0.032	0.001	24.792	0.009	0.009	0.000	0.000	0.000	0.000
82	A	107	ARG	1	0.827	0.892	25.346	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	108	MET	0	0.031	0.021	21.637	0.006	0.006	0.000	0.000	0.000	0.000
84	A	109	TRP	0	0.028	0.021	20.017	0.017	0.017	0.000	0.000	0.000	0.000
85	A	110	HIS	0	-0.011	-0.025	20.395	0.028	0.028	0.000	0.000	0.000	0.000
86	A	111	GLU	-1	-0.955	-0.967	20.973	0.094	0.094	0.000	0.000	0.000	0.000
87	A	112	GLY	0	-0.034	-0.006	17.075	0.013	0.013	0.000	0.000	0.000	0.000
88	A	113	GLY	0	0.008	-0.008	16.208	0.042	0.042	0.000	0.000	0.000	0.000
89	A	114	GLY	0	-0.001	-0.002	18.086	0.004	0.004	0.000	0.000	0.000	0.000
90	A	115	THR	0	-0.026	-0.067	18.220	0.017	0.017	0.000	0.000	0.000	0.000
91	A	116	ALA	0	-0.006	-0.005	16.897	0.010	0.010	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.023	0.032	14.006	0.027	0.027	0.000	0.000	0.000	0.000
93	A	118	VAL	0	0.027	0.021	13.161	0.054	0.054	0.000	0.000	0.000	0.000
94	A	119	ILE	0	-0.052	-0.028	13.553	0.013	0.013	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.031	0.019	10.154	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.789	-0.861	8.865	0.719	0.719	0.000	0.000	0.000	0.000
97	A	122	TRP	0	0.008	-0.037	8.834	0.058	0.058	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.023	0.003	9.387	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	124	ALA	0	0.040	0.026	4.794	-0.160	-0.083	-0.001	-0.003	-0.073	0.000
100	A	125	ALA	0	0.013	-0.012	5.253	-0.214	-0.214	0.000	0.000	0.000	0.000
101	A	126	LEU	0	-0.053	-0.029	6.836	-0.302	-0.302	0.000	0.000	0.000	0.000
102	A	127	ASP	-1	-0.817	-0.902	5.018	0.077	0.077	0.000	0.000	0.000	0.000
103	A	128	PHE	0	-0.030	-0.016	2.841	-2.104	-0.350	0.524	-0.665	-1.613	-0.005
104	A	129	ILE	0	0.013	0.003	4.616	-0.062	0.000	-0.001	-0.007	-0.054	0.000
105	A	130	GLU	-1	-0.891	-0.944	8.212	0.112	0.112	0.000	0.000	0.000	0.000
106	A	131	ALA	0	-0.042	-0.011	6.051	0.079	0.079	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.900	-0.933	6.011	-1.223	-1.223	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.856	-0.890	8.697	-0.493	-0.493	0.000	0.000	0.000	0.000
109	A	134	GLY	0	-0.010	0.015	11.411	0.048	0.048	0.000	0.000	0.000	0.000
110	A	135	PRO	0	-0.017	-0.019	12.532	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	136	ARG	1	0.839	0.927	13.307	0.199	0.199	0.000	0.000	0.000	0.000
112	A	137	PRO	0	-0.082	-0.039	16.783	0.014	0.014	0.000	0.000	0.000	0.000
113	A	138	THR	0	0.088	0.037	14.805	-0.028	-0.028	0.000	0.000	0.000	0.000
114	A	139	GLY	0	-0.025	-0.008	17.896	0.019	0.019	0.000	0.000	0.000	0.000
115	A	140	TRP	0	0.006	0.040	15.249	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	141	TRP	0	0.012	-0.012	19.503	0.001	0.001	0.000	0.000	0.000	0.000
117	A	142	GLY	0	0.061	0.017	20.235	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	143	LEU	0	-0.029	0.014	22.133	0.010	0.010	0.000	0.000	0.000	0.000
119	A	144	SER	0	0.020	-0.020	24.231	0.001	0.001	0.000	0.000	0.000	0.000
120	A	145	MET	0	0.054	0.051	18.239	0.001	0.001	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.036	0.015	20.340	0.013	0.013	0.000	0.000	0.000	0.000
122	A	147	THR	0	-0.024	-0.029	21.079	0.005	0.005	0.000	0.000	0.000	0.000
123	A	148	MET	0	-0.039	-0.007	22.557	0.003	0.003	0.000	0.000	0.000	0.000
124	A	149	MET	0	0.004	0.025	16.670	0.024	0.024	0.000	0.000	0.000	0.000
125	A	150	GLY	0	0.077	0.014	18.980	0.012	0.012	0.000	0.000	0.000	0.000
126	A	151	LEU	0	-0.060	-0.004	20.177	0.001	0.001	0.000	0.000	0.000	0.000
127	A	152	PRO	0	0.015	-0.014	19.092	0.002	0.002	0.000	0.000	0.000	0.000
128	A	153	VAL	0	0.037	0.043	14.969	0.009	0.009	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.002	-0.017	17.179	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	155	ALA	0	-0.090	-0.031	19.621	0.000	0.000	0.000	0.000	0.000	0.000
131	A	156	SER	0	-0.029	-0.023	16.195	0.003	0.003	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.781	-0.868	12.537	0.139	0.139	0.000	0.000	0.000	0.000
133	A	158	LYS	1	0.818	0.895	15.853	-0.106	-0.106	0.000	0.000	0.000	0.000
134	A	159	ARG	1	0.752	0.845	9.197	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	160	ILE	0	-0.052	-0.014	15.781	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	161	LYS	1	0.860	0.905	18.706	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	162	VAL	0	-0.057	-0.035	21.992	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.016	0.017	22.377	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	164	LEU	0	-0.053	-0.017	23.630	0.000	0.000	0.000	0.000	0.000	0.000
140	A	165	LEU	0	0.002	-0.004	22.738	0.001	0.001	0.000	0.000	0.000	0.000
141	A	166	GLY	0	0.055	-0.003	26.097	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	167	LEU	0	-0.055	-0.018	27.692	0.002	0.002	0.000	0.000	0.000	0.000
143	A	168	MET	0	0.041	0.024	26.610	0.002	0.002	0.000	0.000	0.000	0.000
144	A	169	GLY	0	0.075	0.025	29.660	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	170	VAL	0	-0.029	-0.013	30.601	0.004	0.004	0.000	0.000	0.000	0.000
146	A	171	GLU	-1	-0.876	-0.926	32.440	0.023	0.023	0.000	0.000	0.000	0.000
147	A	172	GLY	0	0.016	0.011	29.097	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.024	0.013	25.760	0.003	0.003	0.000	0.000	0.000	0.000
149	A	174	ASN	0	-0.034	-0.021	22.694	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	175	GLY	0	0.040	0.021	26.362	0.003	0.003	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.913	-0.965	28.458	0.066	0.066	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.786	-0.853	23.390	0.110	0.110	0.000	0.000	0.000	0.000
153	A	178	LEU	0	-0.026	-0.007	24.318	0.001	0.001	0.000	0.000	0.000	0.000
154	A	179	VAL	0	-0.009	-0.016	26.464	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	180	ARG	1	0.852	0.914	21.723	-0.111	-0.111	0.000	0.000	0.000	0.000
156	A	181	LEU	0	-0.001	-0.011	21.021	0.002	0.002	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.038	0.036	24.941	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	PRO	0	0.008	0.003	27.229	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	184	GLN	0	-0.050	-0.027	23.213	0.004	0.004	0.000	0.000	0.000	0.000
160	A	185	VAL	0	0.015	0.016	23.406	0.003	0.003	0.000	0.000	0.000	0.000
161	A	186	THR	0	-0.022	-0.030	24.574	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	187	CYS	0	-0.036	0.009	23.669	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	188	PRO	0	-0.013	-0.014	25.800	0.000	0.000	0.000	0.000	0.000	0.000
164	A	189	VAL	0	0.003	0.006	26.224	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.900	0.973	28.212	0.016	0.016	0.000	0.000	0.000	0.000
166	A	191	TYR	0	0.000	-0.023	28.199	0.000	0.000	0.000	0.000	0.000	0.000
167	A	192	LEU	0	0.007	0.005	29.651	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	193	LEU	0	-0.022	-0.003	31.673	0.003	0.003	0.000	0.000	0.000	0.000
169	A	194	GLN	0	0.002	-0.006	34.297	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	195	TRP	0	-0.029	-0.023	36.469	0.003	0.003	0.000	0.000	0.000	0.000
171	A	196	ASP	-1	-0.861	-0.934	39.856	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	197	ASP	-1	-0.805	-0.894	33.533	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.775	-0.893	35.686	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.076	-0.030	30.929	0.001	0.001	0.000	0.000	0.000	0.000
175	A	200	VAL	0	-0.031	0.006	31.073	0.004	0.004	0.000	0.000	0.000	0.000
176	A	201	SER	0	-0.005	0.007	34.355	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	202	LEU	0	0.073	0.022	36.878	0.002	0.002	0.000	0.000	0.000	0.000
178	A	203	GLN	0	0.005	-0.011	38.057	0.003	0.003	0.000	0.000	0.000	0.000
179	A	204	SER	0	0.037	0.029	35.001	0.003	0.003	0.000	0.000	0.000	0.000
180	A	205	GLY	0	0.014	-0.001	33.611	0.003	0.003	0.000	0.000	0.000	0.000
181	A	206	LEU	0	-0.041	-0.035	34.341	0.002	0.002	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.850	-0.909	35.837	0.034	0.034	0.000	0.000	0.000	0.000
183	A	208	LEU	0	-0.002	0.001	28.363	0.003	0.003	0.000	0.000	0.000	0.000
184	A	209	PHE	0	0.040	0.016	31.733	0.002	0.002	0.000	0.000	0.000	0.000
185	A	210	GLY	0	-0.008	-0.005	33.041	0.001	0.001	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.814	0.892	31.545	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.034	0.004	27.424	0.004	0.004	0.000	0.000	0.000	0.000
188	A	213	GLY	0	0.064	0.044	28.836	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.091	-0.045	28.464	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.935	0.958	30.384	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	216	GLN	0	-0.032	-0.002	30.869	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	217	LYS	1	0.828	0.915	31.132	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	218	THR	0	-0.041	-0.027	32.588	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	219	LEU	0	0.000	0.012	33.248	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	220	HIS	0	-0.099	-0.062	34.493	0.001	0.001	0.000	0.000	0.000	0.000
196	A	221	VAL	0	0.008	-0.010	35.369	0.000	0.000	0.000	0.000	0.000	0.000
197	A	222	ASN	0	-0.026	-0.003	36.220	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	223	PRO	0	0.043	0.020	38.989	0.001	0.001	0.000	0.000	0.000	0.000
199	A	224	GLY	0	0.015	0.012	39.589	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	225	LYS	1	0.846	0.913	37.185	0.016	0.016	0.000	0.000	0.000	0.000
201	A	226	HIS	1	0.811	0.871	28.789	0.005	0.005	0.000	0.000	0.000	0.000
202	A	227	SER	0	-0.041	-0.026	31.858	0.000	0.000	0.000	0.000	0.000	0.000
203	A	228	ALA	0	-0.058	-0.025	32.898	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	229	VAL	0	0.044	0.037	31.380	0.001	0.001	0.000	0.000	0.000	0.000
205	A	230	PRO	0	-0.009	0.003	34.178	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	231	THR	0	0.067	0.022	33.144	0.001	0.001	0.000	0.000	0.000	0.000
207	A	232	TRP	0	0.015	0.009	32.942	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	233	GLU	-1	-0.808	-0.886	32.716	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	234	MET	0	-0.010	-0.016	28.238	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	235	PHE	0	0.017	0.023	27.133	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	236	ALA	0	0.012	0.006	29.512	0.000	0.000	0.000	0.000	0.000	0.000
212	A	237	GLY	0	0.037	0.024	31.455	0.001	0.001	0.000	0.000	0.000	0.000
213	A	238	THR	0	-0.053	-0.038	26.923	0.002	0.002	0.000	0.000	0.000	0.000
214	A	239	VAL	0	0.053	0.031	25.813	0.002	0.002	0.000	0.000	0.000	0.000
215	A	240	ASP	-1	-0.821	-0.891	27.618	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	241	TYR	0	-0.082	-0.040	27.212	0.004	0.004	0.000	0.000	0.000	0.000
217	A	242	LEU	0	0.040	0.003	22.610	0.006	0.006	0.000	0.000	0.000	0.000
218	A	243	ASP	-1	-0.746	-0.850	26.017	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	244	GLN	0	-0.043	-0.030	27.344	0.007	0.007	0.000	0.000	0.000	0.000
220	A	245	ARG	1	0.880	0.941	27.814	0.015	0.015	0.000	0.000	0.000	0.000
221	A	246	LEU	0	-0.038	0.015	20.564	0.009	0.009	0.000	0.000	0.000	0.000
222	A	247	LYS	1	0.929	0.972	23.889	0.033	0.033	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:MET)