FMO DATABASE

FMODB ID: 3J74L

Calculation Name: 4M98-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M98

Chain ID: A

ChEMBL ID:

UniProt ID: Q5FAE1

Base Structure: X-ray

Registration Date: 2023-09-22

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2014664.692126
FMO2-HF: Nuclear repulsion	1941988.625094
FMO2-HF: Total energy	-72676.067032
FMO2-MP2: Total energy	-72889.072984

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:199:ASN)

Summations of interaction energy for fragment #1(A:199:ASN)

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.
-42.181	-28.367	16.065	-11.845	-18.039	-0.094

Interaction energy analysis for fragmet #1(A:199:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.026

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	201	LYS	1	0.865	0.945	2.510	-1.529	1.246	0.164	-1.329	-1.611	0.004
4	A	202	LEU	0	0.022	0.028	3.499	-3.468	-2.995	0.041	-0.227	-0.288	-0.001
5	A	203	ALA	0	-0.007	-0.001	5.994	1.253	1.253	0.000	0.000	0.000	0.000
6	A	204	VAL	0	-0.010	-0.011	8.701	-0.302	-0.302	0.000	0.000	0.000	0.000
7	A	205	ILE	0	0.020	0.002	11.265	0.342	0.342	0.000	0.000	0.000	0.000
8	A	206	GLY	0	0.001	0.001	13.915	0.077	0.077	0.000	0.000	0.000	0.000
9	A	207	ALA	0	0.008	-0.005	16.852	-0.080	-0.080	0.000	0.000	0.000	0.000
10	A	208	GLY	0	0.023	0.010	18.743	0.109	0.109	0.000	0.000	0.000	0.000
11	A	209	GLY	0	-0.021	-0.028	20.731	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	210	HIS	0	0.023	0.001	18.032	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	211	GLY	0	0.114	0.042	16.783	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	212	LYS	1	0.913	0.964	16.626	0.567	0.567	0.000	0.000	0.000	0.000
15	A	213	VAL	0	0.014	0.014	18.243	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	214	VAL	0	0.022	0.008	13.066	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	215	ALA	0	-0.003	0.005	13.277	-0.169	-0.169	0.000	0.000	0.000	0.000
18	A	216	GLU	-1	-0.882	-0.939	14.137	-0.797	-0.797	0.000	0.000	0.000	0.000
19	A	217	LEU	0	-0.079	-0.023	12.999	0.069	0.069	0.000	0.000	0.000	0.000
20	A	218	ALA	0	0.028	0.001	10.013	0.004	0.004	0.000	0.000	0.000	0.000
21	A	219	ALA	0	-0.016	-0.019	11.119	-0.018	-0.018	0.000	0.000	0.000	0.000
22	A	220	ALA	0	-0.038	-0.017	13.299	0.128	0.128	0.000	0.000	0.000	0.000
23	A	221	LEU	0	-0.047	-0.021	9.275	0.120	0.120	0.000	0.000	0.000	0.000
24	A	222	GLY	0	-0.015	0.011	11.727	0.151	0.151	0.000	0.000	0.000	0.000
25	A	223	THR	0	-0.018	-0.014	6.647	0.376	0.376	0.000	0.000	0.000	0.000
26	A	224	TYR	0	-0.072	-0.041	3.583	1.321	1.631	0.003	-0.076	-0.238	0.000
27	A	225	GLY	0	-0.041	-0.035	6.829	0.698	0.698	0.000	0.000	0.000	0.000
28	A	226	GLU	-1	-0.955	-1.011	7.613	-0.462	-0.462	0.000	0.000	0.000	0.000
29	A	227	ILE	0	0.025	0.031	7.724	-0.733	-0.733	0.000	0.000	0.000	0.000
30	A	228	VAL	0	0.008	0.011	9.415	0.416	0.416	0.000	0.000	0.000	0.000
31	A	229	PHE	0	-0.029	-0.016	11.462	-0.286	-0.286	0.000	0.000	0.000	0.000
32	A	230	LEU	0	-0.004	0.006	11.792	0.084	0.084	0.000	0.000	0.000	0.000
33	A	231	ASP	-1	-0.785	-0.899	15.039	-0.890	-0.890	0.000	0.000	0.000	0.000
34	A	232	ASP	-1	-0.758	-0.882	18.645	-0.805	-0.805	0.000	0.000	0.000	0.000
35	A	233	ARG	1	0.759	0.874	19.703	0.890	0.890	0.000	0.000	0.000	0.000
36	A	234	THR	0	-0.049	0.001	21.087	0.071	0.071	0.000	0.000	0.000	0.000
37	A	235	GLN	0	0.046	0.008	21.580	-0.039	-0.039	0.000	0.000	0.000	0.000
38	A	236	GLY	0	0.015	0.019	21.510	0.019	0.019	0.000	0.000	0.000	0.000
39	A	237	SER	0	-0.024	-0.009	19.396	-0.047	-0.047	0.000	0.000	0.000	0.000
40	A	238	VAL	0	0.003	0.000	19.244	0.063	0.063	0.000	0.000	0.000	0.000
41	A	239	ASN	0	-0.085	-0.068	19.200	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	240	GLY	0	0.038	0.026	19.910	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	241	PHE	0	-0.004	0.011	13.847	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	242	PRO	0	0.002	0.005	13.855	0.064	0.064	0.000	0.000	0.000	0.000
45	A	243	VAL	0	-0.006	-0.016	14.940	-0.186	-0.186	0.000	0.000	0.000	0.000
46	A	244	ILE	0	-0.020	-0.010	11.047	0.122	0.122	0.000	0.000	0.000	0.000
47	A	245	GLY	0	0.028	0.009	15.320	0.107	0.107	0.000	0.000	0.000	0.000
48	A	246	THR	0	0.008	0.011	17.068	-0.103	-0.103	0.000	0.000	0.000	0.000
49	A	247	THR	0	-0.033	-0.057	15.611	-0.074	-0.074	0.000	0.000	0.000	0.000
50	A	248	LEU	0	0.035	0.034	15.804	-0.055	-0.055	0.000	0.000	0.000	0.000
51	A	249	LEU	0	-0.009	-0.004	13.437	0.034	0.034	0.000	0.000	0.000	0.000
52	A	250	LEU	0	-0.052	-0.005	9.832	-0.092	-0.092	0.000	0.000	0.000	0.000
53	A	251	GLU	-1	-0.880	-0.954	11.503	-1.107	-1.107	0.000	0.000	0.000	0.000
54	A	252	ASN	0	-0.096	-0.044	14.110	0.203	0.203	0.000	0.000	0.000	0.000
55	A	253	SER	0	-0.071	-0.039	13.178	0.145	0.145	0.000	0.000	0.000	0.000
56	A	254	LEU	0	-0.033	-0.008	8.209	0.197	0.197	0.000	0.000	0.000	0.000
57	A	255	SER	0	0.063	0.035	6.804	0.000	0.000	0.000	0.000	0.000	0.000
58	A	256	PRO	0	0.080	0.031	4.024	-0.419	-0.228	-0.001	-0.098	-0.093	0.000
59	A	257	GLU	-1	-0.901	-0.948	2.070	-8.641	-7.577	3.486	-2.060	-2.490	-0.028
60	A	258	GLN	0	-0.071	-0.036	2.884	5.666	7.471	1.683	-0.840	-2.648	0.002
61	A	259	PHE	0	-0.016	-0.024	2.474	-4.741	-2.714	1.918	-1.611	-2.335	-0.021
62	A	260	ASP	-1	-0.762	-0.860	2.025	-38.539	-34.329	7.022	-4.804	-6.428	-0.057
63	A	261	ILE	0	-0.019	-0.012	3.417	3.572	3.763	0.022	-0.007	-0.206	0.000
64	A	262	THR	0	0.036	0.014	6.993	0.279	0.279	0.000	0.000	0.000	0.000
65	A	263	VAL	0	0.029	0.013	10.172	0.210	0.210	0.000	0.000	0.000	0.000
66	A	264	ALA	0	-0.025	0.014	13.503	0.167	0.167	0.000	0.000	0.000	0.000
67	A	265	VAL	0	-0.001	-0.007	16.210	0.168	0.168	0.000	0.000	0.000	0.000
68	A	266	GLY	0	0.027	0.005	19.158	0.003	0.003	0.000	0.000	0.000	0.000
69	A	267	ASN	0	-0.026	-0.019	22.072	0.018	0.018	0.000	0.000	0.000	0.000
70	A	268	ASN	0	0.052	0.006	21.828	-0.112	-0.112	0.000	0.000	0.000	0.000
71	A	269	ARG	1	0.899	0.960	21.598	0.514	0.514	0.000	0.000	0.000	0.000
72	A	270	ILE	0	0.022	-0.006	19.894	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	271	ARG	1	0.780	0.900	16.579	0.999	0.999	0.000	0.000	0.000	0.000
74	A	272	ARG	1	0.844	0.925	16.917	0.552	0.552	0.000	0.000	0.000	0.000
75	A	273	GLN	0	-0.025	-0.022	17.745	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	274	ILE	0	0.024	0.007	13.837	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	275	THR	0	-0.016	-0.017	12.525	-0.230	-0.230	0.000	0.000	0.000	0.000
78	A	276	GLU	-1	-0.870	-0.934	12.969	-0.983	-0.983	0.000	0.000	0.000	0.000
79	A	277	ASN	0	-0.019	-0.004	14.759	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	278	ALA	0	0.040	0.012	9.450	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	279	ALA	0	0.007	-0.006	9.833	-0.221	-0.221	0.000	0.000	0.000	0.000
82	A	280	ALA	0	-0.042	-0.014	11.068	0.100	0.100	0.000	0.000	0.000	0.000
83	A	281	LEU	0	-0.047	-0.012	10.505	0.197	0.197	0.000	0.000	0.000	0.000
84	A	282	GLY	0	0.007	0.010	8.436	0.070	0.070	0.000	0.000	0.000	0.000
85	A	283	PHE	0	-0.066	-0.029	5.068	-0.685	-0.685	0.000	0.000	0.000	0.000
86	A	284	LYS	1	0.874	0.951	2.334	4.722	5.469	1.728	-0.793	-1.682	0.007
87	A	285	LEU	0	0.007	-0.008	5.040	-1.180	-1.159	-0.001	0.000	-0.020	0.000
88	A	286	PRO	0	0.011	0.013	5.427	1.174	1.174	0.000	0.000	0.000	0.000
89	A	287	VAL	0	-0.009	0.004	8.144	0.308	0.308	0.000	0.000	0.000	0.000
90	A	288	LEU	0	-0.045	-0.015	8.491	0.009	0.009	0.000	0.000	0.000	0.000
91	A	289	ILE	0	0.023	-0.005	11.813	0.205	0.205	0.000	0.000	0.000	0.000
92	A	290	HIS	0	0.037	0.022	14.308	0.007	0.007	0.000	0.000	0.000	0.000
93	A	291	PRO	0	0.038	0.015	15.219	0.068	0.068	0.000	0.000	0.000	0.000
94	A	292	ASP	-1	-0.916	-0.957	17.492	-0.424	-0.424	0.000	0.000	0.000	0.000
95	A	293	ALA	0	-0.094	-0.039	18.844	0.039	0.039	0.000	0.000	0.000	0.000
96	A	294	THR	0	-0.024	-0.015	20.521	0.046	0.046	0.000	0.000	0.000	0.000
97	A	295	VAL	0	0.012	0.000	18.069	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	296	SER	0	0.017	0.020	20.759	0.042	0.042	0.000	0.000	0.000	0.000
99	A	297	PRO	0	0.032	0.003	20.437	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	298	SER	0	-0.042	-0.023	21.334	0.022	0.022	0.000	0.000	0.000	0.000
101	A	299	ALA	0	-0.021	0.009	20.759	0.004	0.004	0.000	0.000	0.000	0.000
102	A	300	ILE	0	-0.002	-0.002	18.784	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	301	ILE	0	-0.016	-0.019	15.980	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	302	GLY	0	0.017	0.023	15.442	-0.047	-0.047	0.000	0.000	0.000	0.000
105	A	303	GLN	0	0.003	-0.008	10.506	-0.342	-0.342	0.000	0.000	0.000	0.000
106	A	304	GLY	0	0.032	0.005	10.931	0.213	0.213	0.000	0.000	0.000	0.000
107	A	305	SER	0	-0.055	-0.014	12.083	0.180	0.180	0.000	0.000	0.000	0.000
108	A	306	VAL	0	-0.030	-0.014	13.919	-0.183	-0.183	0.000	0.000	0.000	0.000
109	A	307	VAL	0	-0.008	-0.003	15.947	0.169	0.169	0.000	0.000	0.000	0.000
110	A	308	MET	0	-0.003	0.004	17.505	-0.053	-0.053	0.000	0.000	0.000	0.000
111	A	309	ALA	0	0.068	0.031	19.708	0.057	0.057	0.000	0.000	0.000	0.000
112	A	310	LYS	1	0.944	0.945	21.448	0.450	0.450	0.000	0.000	0.000	0.000
113	A	311	ALA	0	-0.047	0.016	21.580	0.043	0.043	0.000	0.000	0.000	0.000
114	A	312	VAL	0	0.006	-0.007	23.030	0.008	0.008	0.000	0.000	0.000	0.000
115	A	313	VAL	0	-0.008	0.001	21.147	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	314	GLN	0	0.051	0.022	23.757	0.012	0.012	0.000	0.000	0.000	0.000
117	A	315	ALA	0	-0.028	-0.036	25.598	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	316	GLY	0	0.066	0.040	25.865	0.003	0.003	0.000	0.000	0.000	0.000
119	A	317	SER	0	-0.012	0.018	24.673	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	318	VAL	0	-0.037	-0.016	22.243	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	319	LEU	0	-0.013	-0.010	19.893	0.009	0.009	0.000	0.000	0.000	0.000
122	A	320	LYS	1	0.951	0.977	19.481	0.478	0.478	0.000	0.000	0.000	0.000
123	A	321	ASP	-1	-0.809	-0.906	15.494	-1.205	-1.205	0.000	0.000	0.000	0.000
124	A	322	GLY	0	0.012	0.008	15.263	0.105	0.105	0.000	0.000	0.000	0.000
125	A	323	VAL	0	-0.010	0.007	16.386	0.091	0.091	0.000	0.000	0.000	0.000
126	A	324	ILE	0	-0.035	-0.003	17.884	-0.116	-0.116	0.000	0.000	0.000	0.000
127	A	325	VAL	0	0.035	0.018	20.082	0.105	0.105	0.000	0.000	0.000	0.000
128	A	326	ASN	0	0.003	-0.017	21.202	-0.054	-0.054	0.000	0.000	0.000	0.000
129	A	327	THR	0	0.025	-0.017	23.164	0.028	0.028	0.000	0.000	0.000	0.000
130	A	328	ALA	0	-0.007	-0.004	24.522	0.041	0.041	0.000	0.000	0.000	0.000
131	A	329	ALA	0	-0.076	-0.006	25.223	0.044	0.044	0.000	0.000	0.000	0.000
132	A	330	THR	0	0.021	0.001	25.721	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	331	VAL	0	-0.007	0.002	24.705	0.009	0.009	0.000	0.000	0.000	0.000
134	A	332	ASP	-1	-0.855	-0.939	27.002	-0.294	-0.294	0.000	0.000	0.000	0.000
135	A	333	HIS	0	-0.059	-0.040	28.580	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	334	ASP	-1	-0.876	-0.939	28.806	-0.238	-0.238	0.000	0.000	0.000	0.000
137	A	335	CYS	0	-0.077	-0.009	27.619	0.010	0.010	0.000	0.000	0.000	0.000
138	A	336	LEU	0	-0.020	-0.008	25.174	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	337	LEU	0	-0.032	-0.017	23.787	0.011	0.011	0.000	0.000	0.000	0.000
140	A	338	ASP	-1	-0.828	-0.933	23.204	-0.511	-0.511	0.000	0.000	0.000	0.000
141	A	339	ALA	0	-0.016	-0.020	19.967	-0.039	-0.039	0.000	0.000	0.000	0.000
142	A	340	PHE	0	0.015	-0.003	16.255	0.060	0.060	0.000	0.000	0.000	0.000
143	A	341	VAL	0	0.020	0.036	20.751	0.034	0.034	0.000	0.000	0.000	0.000
144	A	342	HIS	0	-0.024	-0.004	22.027	-0.079	-0.079	0.000	0.000	0.000	0.000
145	A	343	ILE	0	0.017	0.008	23.996	0.064	0.064	0.000	0.000	0.000	0.000
146	A	344	SER	0	-0.036	-0.020	25.237	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	345	PRO	0	-0.005	-0.015	26.036	0.017	0.017	0.000	0.000	0.000	0.000
148	A	346	GLY	0	0.027	0.007	27.757	0.033	0.033	0.000	0.000	0.000	0.000
149	A	347	ALA	0	-0.050	0.000	29.278	0.033	0.033	0.000	0.000	0.000	0.000
150	A	348	HIS	1	0.854	0.908	29.599	0.345	0.345	0.000	0.000	0.000	0.000
151	A	349	LEU	0	-0.004	-0.001	28.295	0.017	0.017	0.000	0.000	0.000	0.000
152	A	350	SER	0	0.005	-0.008	31.563	0.006	0.006	0.000	0.000	0.000	0.000
153	A	351	GLY	0	0.069	0.051	32.480	-0.016	-0.016	0.000	0.000	0.000	0.000
154	A	352	ASN	0	-0.031	-0.030	32.323	0.019	0.019	0.000	0.000	0.000	0.000
155	A	353	THR	0	-0.008	-0.002	31.480	0.015	0.015	0.000	0.000	0.000	0.000
156	A	354	ARG	1	0.883	0.928	30.020	0.253	0.253	0.000	0.000	0.000	0.000
157	A	355	ILE	0	-0.025	-0.016	27.531	0.014	0.014	0.000	0.000	0.000	0.000
158	A	356	GLY	0	0.058	0.031	27.436	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	357	GLU	-1	-0.841	-0.943	23.954	-0.585	-0.585	0.000	0.000	0.000	0.000
160	A	358	GLU	-1	-0.793	-0.893	23.692	-0.587	-0.587	0.000	0.000	0.000	0.000
161	A	359	SER	0	-0.014	0.028	25.260	0.009	0.009	0.000	0.000	0.000	0.000
162	A	360	ARG	1	0.915	0.962	26.503	0.432	0.432	0.000	0.000	0.000	0.000
163	A	361	ILE	0	0.029	0.013	28.111	0.043	0.043	0.000	0.000	0.000	0.000
164	A	362	GLY	0	-0.001	-0.003	29.297	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	363	THR	0	0.043	-0.015	30.529	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	364	GLY	0	-0.004	0.009	31.632	0.026	0.026	0.000	0.000	0.000	0.000
167	A	365	ALA	0	-0.053	0.004	33.012	0.022	0.022	0.000	0.000	0.000	0.000
168	A	366	CYS	0	-0.008	-0.012	33.664	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	367	SER	0	0.020	0.016	34.051	0.003	0.003	0.000	0.000	0.000	0.000
170	A	368	ARG	1	0.921	0.973	36.030	0.214	0.214	0.000	0.000	0.000	0.000
171	A	369	GLN	0	0.011	0.002	36.520	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	370	GLN	0	-0.032	-0.027	36.330	0.017	0.017	0.000	0.000	0.000	0.000
173	A	371	THR	0	-0.042	0.000	36.175	0.002	0.002	0.000	0.000	0.000	0.000
174	A	372	THR	0	0.005	0.003	33.586	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	373	VAL	0	-0.027	-0.012	31.996	0.015	0.015	0.000	0.000	0.000	0.000
176	A	374	GLY	0	0.069	0.038	31.986	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	375	SER	0	-0.028	-0.017	29.223	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	376	GLY	0	0.055	0.018	28.990	0.026	0.026	0.000	0.000	0.000	0.000
179	A	377	VAL	0	-0.031	0.004	30.357	0.021	0.021	0.000	0.000	0.000	0.000
180	A	378	THR	0	-0.060	-0.025	30.863	-0.043	-0.043	0.000	0.000	0.000	0.000
181	A	379	ALA	0	0.015	0.009	32.401	0.029	0.029	0.000	0.000	0.000	0.000
182	A	380	GLY	0	-0.024	-0.021	33.249	-0.022	-0.022	0.000	0.000	0.000	0.000
183	A	381	ALA	0	0.008	-0.020	34.293	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	382	GLY	0	-0.041	-0.015	35.184	0.018	0.018	0.000	0.000	0.000	0.000
185	A	383	ALA	0	-0.069	-0.015	36.141	0.018	0.018	0.000	0.000	0.000	0.000
186	A	384	VAL	0	0.035	0.017	37.084	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	385	ILE	0	0.018	0.003	34.434	0.015	0.015	0.000	0.000	0.000	0.000
188	A	386	VAL	0	0.032	0.009	38.508	0.000	0.000	0.000	0.000	0.000	0.000
189	A	387	CYS	0	-0.041	-0.020	40.474	0.015	0.015	0.000	0.000	0.000	0.000
190	A	388	ASP	-1	-0.817	-0.901	38.222	-0.248	-0.248	0.000	0.000	0.000	0.000
191	A	389	ILE	0	-0.078	-0.042	36.011	0.009	0.009	0.000	0.000	0.000	0.000
192	A	390	PRO	0	0.027	0.001	36.275	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	391	ASP	-1	-0.796	-0.902	33.845	-0.327	-0.327	0.000	0.000	0.000	0.000
194	A	392	GLY	0	-0.039	-0.008	33.720	0.017	0.017	0.000	0.000	0.000	0.000
195	A	393	MET	0	-0.043	0.010	34.948	0.009	0.009	0.000	0.000	0.000	0.000
196	A	394	THR	0	0.027	0.004	35.500	-0.026	-0.026	0.000	0.000	0.000	0.000
197	A	395	VAL	0	-0.007	-0.006	36.632	0.020	0.020	0.000	0.000	0.000	0.000
198	A	396	ALA	0	0.021	-0.005	37.563	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	397	GLY	0	0.023	0.019	39.780	0.014	0.014	0.000	0.000	0.000	0.000
200	A	398	ASN	0	-0.001	0.020	41.401	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	399	PRO	0	0.058	0.011	43.220	0.009	0.009	0.000	0.000	0.000	0.000
202	A	400	ALA	0	-0.057	-0.037	39.375	0.002	0.002	0.000	0.000	0.000	0.000
203	A	401	LYS	1	0.908	0.960	41.354	0.217	0.217	0.000	0.000	0.000	0.000
204	A	402	PRO	0	0.061	0.003	41.433	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	403	LEU	0	-0.041	-0.001	39.648	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:199:ASN)