FMO DATABASE

FMODB ID: N9MRQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2653266.05212
FMO2-HF: Nuclear repulsion	2568039.128378
FMO2-HF: Total energy	-85226.923742
FMO2-MP2: Total energy	-85474.133641

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.
-17.084	-13.199	10.947	-5.914	-8.918	-0.025

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 : -0.016 / q_NPA : -0.001

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	-0.037	-0.040	3.870	-0.920	1.258	-0.021	-1.223	-0.935	0.004
4	A	8	ASN	0	-0.062	-0.027	6.933	0.086	0.086	0.000	0.000	0.000	0.000
5	A	9	GLY	0	0.063	0.041	6.731	-0.437	-0.437	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.797	0.876	9.632	0.990	0.990	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.862	-0.918	12.765	-0.928	-0.928	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.870	-0.918	14.911	-0.334	-0.334	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.770	0.842	18.512	0.250	0.250	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.807	0.888	19.839	0.401	0.401	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.001	-0.012	23.571	0.012	0.012	0.000	0.000	0.000	0.000
12	A	16	SER	0	0.006	0.006	25.188	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	17	VAL	0	0.019	0.020	19.542	0.003	0.003	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.031	-0.007	16.376	0.038	0.038	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.850	-0.907	15.973	-0.427	-0.427	0.000	0.000	0.000	0.000
16	A	20	ARG	1	0.816	0.868	11.504	0.700	0.700	0.000	0.000	0.000	0.000
17	A	21	GLY	0	0.046	0.024	10.654	0.000	0.000	0.000	0.000	0.000	0.000
18	A	22	PHE	0	-0.050	-0.037	5.266	-0.136	-0.136	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.001	-0.003	3.790	0.941	1.290	0.000	-0.135	-0.214	0.000
20	A	24	LEU	0	-0.001	0.010	2.112	-9.323	-9.299	9.849	-5.494	-4.379	-0.034
21	A	25	GLU	-1	-0.865	-0.928	2.838	-3.450	-4.010	0.685	1.395	-1.520	0.007
22	A	26	VAL	0	-0.019	-0.008	4.790	-0.573	-0.370	-0.001	-0.016	-0.186	0.000
23	A	27	ASP	-1	-0.889	-0.944	7.059	0.328	0.328	0.000	0.000	0.000	0.000
24	A	28	GLY	0	-0.040	-0.015	9.206	-0.150	-0.150	0.000	0.000	0.000	0.000
25	A	29	ARG	1	0.745	0.829	9.726	-0.740	-0.740	0.000	0.000	0.000	0.000
26	A	30	THR	0	0.016	0.016	6.904	0.375	0.375	0.000	0.000	0.000	0.000
27	A	31	VAL	0	-0.023	-0.008	6.175	-0.254	-0.254	0.000	0.000	0.000	0.000
28	A	32	PRO	0	0.001	0.008	6.195	-0.211	-0.211	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.055	0.009	8.169	0.223	0.223	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.053	-0.012	9.725	-0.205	-0.205	0.000	0.000	0.000	0.000
31	A	35	TYR	0	-0.011	-0.032	10.619	0.103	0.103	0.000	0.000	0.000	0.000
32	A	36	TRP	0	-0.009	-0.022	12.574	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	37	SER	0	0.042	0.016	16.207	0.011	0.011	0.000	0.000	0.000	0.000
34	A	38	PRO	0	0.025	0.002	17.983	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	39	ALA	0	-0.043	-0.016	20.029	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.801	-0.856	21.637	-0.230	-0.230	0.000	0.000	0.000	0.000
37	A	41	GLY	0	-0.033	-0.018	22.734	0.014	0.014	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.007	-0.021	19.193	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.028	-0.033	18.584	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.844	-0.902	18.939	-0.081	-0.081	0.000	0.000	0.000	0.000
41	A	45	ARG	1	0.752	0.859	19.153	0.097	0.097	0.000	0.000	0.000	0.000
42	A	46	LEU	0	0.032	0.026	12.502	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	47	VAL	0	-0.055	-0.031	17.143	0.038	0.038	0.000	0.000	0.000	0.000
44	A	48	LEU	0	0.014	0.015	12.606	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	49	LEU	0	-0.044	-0.028	15.788	0.036	0.036	0.000	0.000	0.000	0.000
46	A	50	GLY	0	0.042	0.017	16.756	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	51	HIS	0	-0.051	-0.069	15.624	0.043	0.043	0.000	0.000	0.000	0.000
48	A	60	GLU	-1	-0.834	-0.908	22.911	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	61	TYR	0	0.022	-0.005	23.825	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	62	ILE	0	0.022	0.011	18.576	0.003	0.003	0.000	0.000	0.000	0.000
51	A	63	GLU	-1	-0.724	-0.829	20.056	-0.292	-0.292	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.109	-0.074	21.636	0.007	0.007	0.000	0.000	0.000	0.000
53	A	65	VAL	0	0.018	-0.001	21.984	0.005	0.005	0.000	0.000	0.000	0.000
54	A	66	ALA	0	0.029	0.023	19.123	0.006	0.006	0.000	0.000	0.000	0.000
55	A	67	LYS	1	0.828	0.890	20.896	0.218	0.218	0.000	0.000	0.000	0.000
56	A	68	LEU	0	-0.034	-0.018	23.675	0.009	0.009	0.000	0.000	0.000	0.000
57	A	69	LEU	0	-0.009	-0.003	20.546	0.014	0.014	0.000	0.000	0.000	0.000
58	A	70	VAL	0	0.048	0.037	20.085	0.010	0.010	0.000	0.000	0.000	0.000
59	A	71	GLY	0	-0.034	-0.012	22.744	0.008	0.008	0.000	0.000	0.000	0.000
60	A	72	ARG	1	0.719	0.827	25.582	0.093	0.093	0.000	0.000	0.000	0.000
61	A	73	GLY	0	0.019	0.012	24.002	0.012	0.012	0.000	0.000	0.000	0.000
62	A	74	ILE	0	-0.104	-0.016	20.146	0.002	0.002	0.000	0.000	0.000	0.000
63	A	75	SER	0	0.038	0.008	15.903	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	76	ALA	0	-0.031	-0.021	16.587	0.041	0.041	0.000	0.000	0.000	0.000
65	A	77	MET	0	-0.022	0.009	9.305	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	78	ALA	0	-0.026	-0.014	12.524	0.093	0.093	0.000	0.000	0.000	0.000
67	A	79	ILE	0	0.044	0.021	8.388	-0.138	-0.138	0.000	0.000	0.000	0.000
68	A	80	ASP	-1	-0.895	-0.932	11.414	-0.238	-0.238	0.000	0.000	0.000	0.000
69	A	81	GLY	0	0.033	0.005	12.614	0.063	0.063	0.000	0.000	0.000	0.000
70	A	82	PRO	0	-0.042	0.003	15.161	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	83	GLY	0	-0.026	-0.023	17.881	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	97	THR	0	0.001	-0.004	30.335	0.001	0.001	0.000	0.000	0.000	0.000
73	A	98	ASP	-1	-0.802	-0.886	26.841	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	99	VAL	0	0.057	0.027	22.892	0.006	0.006	0.000	0.000	0.000	0.000
75	A	100	VAL	0	-0.013	-0.012	25.554	0.007	0.007	0.000	0.000	0.000	0.000
76	A	101	GLY	0	-0.008	0.005	27.636	0.006	0.006	0.000	0.000	0.000	0.000
77	A	102	LEU	0	-0.067	-0.021	26.753	0.000	0.000	0.000	0.000	0.000	0.000
78	A	103	ASP	-1	-0.788	-0.876	29.324	0.004	0.004	0.000	0.000	0.000	0.000
79	A	104	ALA	0	0.014	0.001	26.784	0.006	0.006	0.000	0.000	0.000	0.000
80	A	105	PHE	0	0.023	0.012	22.124	0.007	0.007	0.000	0.000	0.000	0.000
81	A	106	PRO	0	0.007	-0.013	24.896	0.009	0.009	0.000	0.000	0.000	0.000
82	A	107	ARG	1	0.801	0.881	25.950	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	108	MET	0	0.022	0.002	21.477	0.007	0.007	0.000	0.000	0.000	0.000
84	A	109	TRP	0	0.044	0.015	20.032	0.011	0.011	0.000	0.000	0.000	0.000
85	A	110	HIS	0	-0.003	-0.018	20.389	0.028	0.028	0.000	0.000	0.000	0.000
86	A	111	GLU	-1	-0.946	-0.967	20.822	0.089	0.089	0.000	0.000	0.000	0.000
87	A	112	GLY	0	-0.043	-0.012	16.890	0.015	0.015	0.000	0.000	0.000	0.000
88	A	113	GLY	0	0.016	-0.001	15.927	0.041	0.041	0.000	0.000	0.000	0.000
89	A	114	GLY	0	0.001	0.000	17.877	0.010	0.010	0.000	0.000	0.000	0.000
90	A	115	THR	0	-0.045	-0.069	17.610	0.009	0.009	0.000	0.000	0.000	0.000
91	A	116	ALA	0	-0.025	-0.005	16.623	0.003	0.003	0.000	0.000	0.000	0.000
92	A	117	ALA	0	0.043	0.037	13.404	0.022	0.022	0.000	0.000	0.000	0.000
93	A	118	VAL	0	0.028	0.020	12.409	0.028	0.028	0.000	0.000	0.000	0.000
94	A	119	ILE	0	-0.053	-0.028	12.979	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	120	ALA	0	0.024	0.019	9.531	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	121	ASP	-1	-0.789	-0.864	8.323	0.538	0.538	0.000	0.000	0.000	0.000
97	A	122	TRP	0	0.006	-0.040	8.462	-0.082	-0.082	0.000	0.000	0.000	0.000
98	A	123	ALA	0	-0.019	0.008	9.129	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	124	ALA	0	0.048	0.025	4.142	-0.130	-0.028	-0.001	-0.009	-0.091	0.000
100	A	125	ALA	0	0.019	-0.007	4.815	-0.410	-0.327	-0.001	-0.003	-0.078	0.000
101	A	126	LEU	0	-0.059	-0.027	7.085	-0.196	-0.196	0.000	0.000	0.000	0.000
102	A	127	ASP	-1	-0.818	-0.903	4.897	0.303	0.303	0.000	0.000	0.000	0.000
103	A	128	PHE	0	-0.012	-0.004	2.768	-1.494	-0.055	0.438	-0.422	-1.456	-0.002
104	A	129	ILE	0	0.008	-0.002	4.622	-0.072	-0.005	-0.001	-0.007	-0.059	0.000
105	A	130	GLU	-1	-0.874	-0.943	8.234	0.206	0.206	0.000	0.000	0.000	0.000
106	A	131	ALA	0	-0.054	-0.022	6.104	0.072	0.072	0.000	0.000	0.000	0.000
107	A	132	GLU	-1	-0.910	-0.939	5.832	-1.207	-1.207	0.000	0.000	0.000	0.000
108	A	133	GLU	-1	-0.826	-0.869	8.560	-0.518	-0.518	0.000	0.000	0.000	0.000
109	A	134	GLY	0	-0.012	0.012	11.576	0.030	0.030	0.000	0.000	0.000	0.000
110	A	135	PRO	0	-0.012	-0.017	12.649	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	136	ARG	1	0.827	0.920	13.237	0.177	0.177	0.000	0.000	0.000	0.000
112	A	137	PRO	0	-0.084	-0.037	16.722	0.010	0.010	0.000	0.000	0.000	0.000
113	A	138	THR	0	0.083	0.041	14.621	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	139	GLY	0	-0.028	-0.016	17.709	0.023	0.023	0.000	0.000	0.000	0.000
115	A	140	TRP	0	-0.002	0.032	15.185	-0.018	-0.018	0.000	0.000	0.000	0.000
116	A	141	TRP	0	0.007	-0.018	19.841	0.007	0.007	0.000	0.000	0.000	0.000
117	A	142	GLY	0	0.062	0.024	20.321	-0.014	-0.014	0.000	0.000	0.000	0.000
118	A	143	LEU	0	-0.036	0.018	22.182	0.016	0.016	0.000	0.000	0.000	0.000
119	A	144	SER	0	0.021	-0.025	24.250	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	145	MET	0	0.046	0.052	18.440	0.003	0.003	0.000	0.000	0.000	0.000
121	A	146	GLY	0	0.037	0.023	20.248	0.009	0.009	0.000	0.000	0.000	0.000
122	A	147	THR	0	-0.030	-0.044	21.004	0.006	0.006	0.000	0.000	0.000	0.000
123	A	148	MET	0	-0.050	-0.012	22.628	0.005	0.005	0.000	0.000	0.000	0.000
124	A	149	MET	0	0.017	0.046	16.872	0.022	0.022	0.000	0.000	0.000	0.000
125	A	150	GLY	0	0.078	0.020	18.501	0.013	0.013	0.000	0.000	0.000	0.000
126	A	151	LEU	0	-0.062	-0.006	19.787	0.007	0.007	0.000	0.000	0.000	0.000
127	A	152	PRO	0	0.018	-0.012	18.728	0.007	0.007	0.000	0.000	0.000	0.000
128	A	153	VAL	0	0.032	0.041	14.445	0.016	0.016	0.000	0.000	0.000	0.000
129	A	154	THR	0	-0.003	-0.021	16.773	0.006	0.006	0.000	0.000	0.000	0.000
130	A	155	ALA	0	-0.075	-0.032	19.219	0.006	0.006	0.000	0.000	0.000	0.000
131	A	156	SER	0	-0.033	-0.024	15.677	0.011	0.011	0.000	0.000	0.000	0.000
132	A	157	ASP	-1	-0.798	-0.886	12.401	0.163	0.163	0.000	0.000	0.000	0.000
133	A	158	LYS	1	0.789	0.893	15.651	-0.117	-0.117	0.000	0.000	0.000	0.000
134	A	159	ARG	1	0.758	0.844	9.213	-0.237	-0.237	0.000	0.000	0.000	0.000
135	A	160	ILE	0	-0.033	-0.004	15.060	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	161	LYS	1	0.894	0.931	18.363	-0.029	-0.029	0.000	0.000	0.000	0.000
137	A	162	VAL	0	-0.066	-0.041	21.567	0.000	0.000	0.000	0.000	0.000	0.000
138	A	163	ALA	0	0.027	0.029	21.897	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	164	LEU	0	-0.055	-0.022	23.482	0.003	0.003	0.000	0.000	0.000	0.000
140	A	165	LEU	0	0.009	0.006	22.427	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	166	GLY	0	0.048	-0.003	26.168	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	167	LEU	0	-0.052	-0.014	27.805	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	168	MET	0	0.043	0.028	26.443	0.002	0.002	0.000	0.000	0.000	0.000
144	A	169	GLY	0	0.055	0.017	29.576	0.000	0.000	0.000	0.000	0.000	0.000
145	A	170	VAL	0	-0.024	-0.015	30.314	0.003	0.003	0.000	0.000	0.000	0.000
146	A	171	GLU	-1	-0.855	-0.907	31.823	0.011	0.011	0.000	0.000	0.000	0.000
147	A	172	GLY	0	0.022	0.015	28.717	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	173	VAL	0	0.003	0.005	25.479	0.005	0.005	0.000	0.000	0.000	0.000
149	A	174	ASN	0	-0.013	-0.012	22.049	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	175	GLY	0	0.041	0.020	25.827	0.004	0.004	0.000	0.000	0.000	0.000
151	A	176	GLU	-1	-0.923	-0.965	27.984	0.064	0.064	0.000	0.000	0.000	0.000
152	A	177	ASP	-1	-0.766	-0.850	22.770	0.108	0.108	0.000	0.000	0.000	0.000
153	A	178	LEU	0	-0.031	-0.014	23.906	0.001	0.001	0.000	0.000	0.000	0.000
154	A	179	VAL	0	-0.016	-0.023	26.115	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	180	ARG	1	0.834	0.910	20.902	-0.115	-0.115	0.000	0.000	0.000	0.000
156	A	181	LEU	0	-0.005	-0.005	20.601	0.006	0.006	0.000	0.000	0.000	0.000
157	A	182	ALA	0	0.062	0.040	24.537	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	183	PRO	0	-0.007	-0.005	26.842	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	184	GLN	0	-0.031	-0.018	23.337	0.008	0.008	0.000	0.000	0.000	0.000
160	A	185	VAL	0	-0.007	0.011	22.794	0.005	0.005	0.000	0.000	0.000	0.000
161	A	186	THR	0	-0.014	-0.027	23.956	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	187	CYS	0	-0.029	0.015	23.040	0.000	0.000	0.000	0.000	0.000	0.000
163	A	188	PRO	0	0.000	-0.008	25.182	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	189	VAL	0	0.007	0.008	25.626	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	190	ARG	1	0.847	0.949	27.974	0.034	0.034	0.000	0.000	0.000	0.000
166	A	191	TYR	0	-0.011	-0.034	27.650	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	192	LEU	0	0.011	0.001	29.567	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	193	LEU	0	-0.034	-0.007	31.745	0.002	0.002	0.000	0.000	0.000	0.000
169	A	194	GLN	0	0.016	-0.002	34.371	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	195	TRP	0	-0.037	-0.022	36.691	0.004	0.004	0.000	0.000	0.000	0.000
171	A	196	ASP	-1	-0.859	-0.929	39.884	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	197	ASP	-1	-0.812	-0.902	33.810	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	198	GLU	-1	-0.806	-0.905	35.803	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	199	LEU	0	-0.055	-0.023	31.075	0.000	0.000	0.000	0.000	0.000	0.000
175	A	200	VAL	0	-0.030	-0.001	31.063	0.004	0.004	0.000	0.000	0.000	0.000
176	A	201	SER	0	-0.012	-0.013	34.430	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	202	LEU	0	0.044	0.005	36.753	0.002	0.002	0.000	0.000	0.000	0.000
178	A	203	GLN	0	0.014	-0.004	37.765	0.003	0.003	0.000	0.000	0.000	0.000
179	A	204	SER	0	0.052	0.040	34.340	0.004	0.004	0.000	0.000	0.000	0.000
180	A	205	GLY	0	0.028	0.012	33.027	0.003	0.003	0.000	0.000	0.000	0.000
181	A	206	LEU	0	-0.028	-0.022	33.646	0.002	0.002	0.000	0.000	0.000	0.000
182	A	207	GLU	-1	-0.842	-0.909	35.403	0.029	0.029	0.000	0.000	0.000	0.000
183	A	208	LEU	0	-0.020	-0.001	27.824	0.004	0.004	0.000	0.000	0.000	0.000
184	A	209	PHE	0	0.037	0.011	31.059	0.003	0.003	0.000	0.000	0.000	0.000
185	A	210	GLY	0	0.003	-0.002	32.366	0.002	0.002	0.000	0.000	0.000	0.000
186	A	211	LYS	1	0.801	0.886	30.991	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	212	LEU	0	-0.033	0.006	27.001	0.005	0.005	0.000	0.000	0.000	0.000
188	A	213	GLY	0	0.059	0.041	28.420	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	214	THR	0	-0.071	-0.047	27.942	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	215	LYS	1	0.890	0.932	29.865	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	216	GLN	0	-0.011	0.015	30.220	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	217	LYS	1	0.811	0.906	30.819	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	218	THR	0	-0.030	-0.026	32.178	0.000	0.000	0.000	0.000	0.000	0.000
194	A	219	LEU	0	0.002	0.017	33.049	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	220	HIS	0	-0.068	-0.050	34.325	0.003	0.003	0.000	0.000	0.000	0.000
196	A	221	VAL	0	0.004	-0.014	35.431	0.000	0.000	0.000	0.000	0.000	0.000
197	A	222	ASN	0	-0.005	0.007	36.661	0.000	0.000	0.000	0.000	0.000	0.000
198	A	223	PRO	0	0.029	0.009	39.273	0.001	0.001	0.000	0.000	0.000	0.000
199	A	224	GLY	0	0.020	0.019	39.695	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	225	LYS	1	0.843	0.908	37.431	0.031	0.031	0.000	0.000	0.000	0.000
201	A	226	HIS	1	0.821	0.881	29.188	0.029	0.029	0.000	0.000	0.000	0.000
202	A	227	SER	0	-0.038	-0.023	32.204	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	228	ALA	0	-0.048	-0.019	33.286	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	229	VAL	0	0.035	0.027	31.572	0.003	0.003	0.000	0.000	0.000	0.000
205	A	230	PRO	0	-0.004	0.008	34.020	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	231	THR	0	0.048	0.017	33.191	0.001	0.001	0.000	0.000	0.000	0.000
207	A	232	TRP	0	0.027	0.010	33.198	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	233	GLU	-1	-0.810	-0.878	32.596	-0.038	-0.038	0.000	0.000	0.000	0.000
209	A	234	MET	0	-0.006	-0.012	28.568	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	235	PHE	0	0.009	0.027	26.969	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	236	ALA	0	0.026	0.015	29.587	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	237	GLY	0	0.037	0.020	31.630	0.002	0.002	0.000	0.000	0.000	0.000
213	A	238	THR	0	-0.030	-0.038	27.106	0.003	0.003	0.000	0.000	0.000	0.000
214	A	239	VAL	0	0.051	0.035	25.906	0.003	0.003	0.000	0.000	0.000	0.000
215	A	240	ASP	-1	-0.830	-0.897	27.914	-0.060	-0.060	0.000	0.000	0.000	0.000
216	A	241	TYR	0	-0.081	-0.036	26.858	0.008	0.008	0.000	0.000	0.000	0.000
217	A	242	LEU	0	0.029	0.000	22.975	0.008	0.008	0.000	0.000	0.000	0.000
218	A	243	ASP	-1	-0.740	-0.850	26.116	-0.066	-0.066	0.000	0.000	0.000	0.000
219	A	244	GLN	0	-0.039	-0.014	27.275	0.011	0.011	0.000	0.000	0.000	0.000
220	A	245	ARG	1	0.869	0.929	27.495	0.026	0.026	0.000	0.000	0.000	0.000
221	A	246	LEU	0	-0.020	0.016	20.523	0.012	0.012	0.000	0.000	0.000	0.000
222	A	247	LYS	1	0.915	0.966	24.265	0.046	0.046	0.000	0.000	0.000	0.000

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