FMO DATABASE

FMODB ID: 98M22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2013926.988491
FMO2-HF: Nuclear repulsion	1941250.293597
FMO2-HF: Total energy	-72676.694894
FMO2-MP2: Total energy	-72889.654052

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.
-49.211	-40.858	22.861	-11.372	-19.842	-0.082

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 : -0.037 / q_NPA : -0.033

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	0.807	0.918	2.750	-3.841	-1.509	0.077	-1.058	-1.351	0.003
4	A	202	LEU	0	0.024	0.023	2.870	-4.503	-3.389	0.314	-0.676	-0.753	-0.008
5	A	203	ALA	0	-0.013	-0.009	5.651	1.218	1.218	0.000	0.000	0.000	0.000
6	A	204	VAL	0	-0.016	-0.012	8.367	-0.352	-0.352	0.000	0.000	0.000	0.000
7	A	205	ILE	0	0.023	0.005	10.975	0.362	0.362	0.000	0.000	0.000	0.000
8	A	206	GLY	0	0.009	0.000	13.745	0.010	0.010	0.000	0.000	0.000	0.000
9	A	207	ALA	0	0.007	-0.010	16.691	-0.071	-0.071	0.000	0.000	0.000	0.000
10	A	208	GLY	0	0.007	0.005	18.418	0.083	0.083	0.000	0.000	0.000	0.000
11	A	209	GLY	0	-0.008	-0.016	20.537	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	210	HIS	0	-0.008	-0.011	17.975	0.042	0.042	0.000	0.000	0.000	0.000
13	A	211	GLY	0	0.108	0.039	16.739	-0.082	-0.082	0.000	0.000	0.000	0.000
14	A	212	LYS	1	0.811	0.892	16.379	0.484	0.484	0.000	0.000	0.000	0.000
15	A	213	VAL	0	0.020	0.019	17.577	-0.038	-0.038	0.000	0.000	0.000	0.000
16	A	214	VAL	0	0.009	0.006	12.615	-0.031	-0.031	0.000	0.000	0.000	0.000
17	A	215	ALA	0	0.029	0.021	12.902	-0.195	-0.195	0.000	0.000	0.000	0.000
18	A	216	GLU	-1	-0.852	-0.932	13.936	-0.646	-0.646	0.000	0.000	0.000	0.000
19	A	217	LEU	0	-0.063	-0.020	12.978	0.075	0.075	0.000	0.000	0.000	0.000
20	A	218	ALA	0	0.026	0.005	9.931	0.004	0.004	0.000	0.000	0.000	0.000
21	A	219	ALA	0	-0.029	-0.023	11.547	0.010	0.010	0.000	0.000	0.000	0.000
22	A	220	ALA	0	-0.045	-0.023	13.813	0.121	0.121	0.000	0.000	0.000	0.000
23	A	221	LEU	0	-0.018	-0.008	9.351	0.100	0.100	0.000	0.000	0.000	0.000
24	A	222	GLY	0	-0.019	0.001	11.974	0.083	0.083	0.000	0.000	0.000	0.000
25	A	223	THR	0	-0.023	-0.012	6.791	0.384	0.384	0.000	0.000	0.000	0.000
26	A	224	TYR	0	-0.072	-0.044	3.290	1.648	2.001	0.012	-0.076	-0.289	0.000
27	A	225	GLY	0	-0.025	-0.010	6.990	0.439	0.439	0.000	0.000	0.000	0.000
28	A	226	GLU	-1	-0.802	-0.922	7.600	0.812	0.812	0.000	0.000	0.000	0.000
29	A	227	ILE	0	0.010	0.022	7.268	-0.629	-0.629	0.000	0.000	0.000	0.000
30	A	228	VAL	0	-0.018	-0.006	8.671	0.373	0.373	0.000	0.000	0.000	0.000
31	A	229	PHE	0	-0.021	-0.008	11.009	-0.292	-0.292	0.000	0.000	0.000	0.000
32	A	230	LEU	0	-0.008	0.009	11.980	0.123	0.123	0.000	0.000	0.000	0.000
33	A	231	ASP	-1	-0.779	-0.907	14.613	-0.730	-0.730	0.000	0.000	0.000	0.000
34	A	232	ASP	-1	-0.731	-0.847	18.360	-0.582	-0.582	0.000	0.000	0.000	0.000
35	A	233	ARG	1	0.703	0.845	19.878	0.670	0.670	0.000	0.000	0.000	0.000
36	A	234	THR	0	-0.036	-0.006	20.836	0.053	0.053	0.000	0.000	0.000	0.000
37	A	235	GLN	0	0.043	0.008	20.768	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	236	GLY	0	0.042	0.030	20.588	0.006	0.006	0.000	0.000	0.000	0.000
39	A	237	SER	0	-0.066	-0.027	18.604	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	238	VAL	0	0.036	0.021	18.512	0.028	0.028	0.000	0.000	0.000	0.000
41	A	239	ASN	0	-0.036	-0.025	18.448	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	240	GLY	0	0.041	0.031	18.839	-0.018	-0.018	0.000	0.000	0.000	0.000
43	A	241	PHE	0	-0.001	0.011	13.355	0.028	0.028	0.000	0.000	0.000	0.000
44	A	242	PRO	0	0.014	0.003	13.376	0.022	0.022	0.000	0.000	0.000	0.000
45	A	243	VAL	0	-0.031	-0.026	14.355	-0.132	-0.132	0.000	0.000	0.000	0.000
46	A	244	ILE	0	-0.022	-0.008	10.850	0.097	0.097	0.000	0.000	0.000	0.000
47	A	245	GLY	0	0.032	0.016	15.218	0.105	0.105	0.000	0.000	0.000	0.000
48	A	246	THR	0	-0.004	0.001	16.711	-0.097	-0.097	0.000	0.000	0.000	0.000
49	A	247	THR	0	-0.002	-0.045	15.653	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	248	LEU	0	0.027	0.030	15.077	-0.070	-0.070	0.000	0.000	0.000	0.000
51	A	249	LEU	0	0.016	0.014	13.326	0.066	0.066	0.000	0.000	0.000	0.000
52	A	250	LEU	0	-0.049	-0.014	9.596	0.046	0.046	0.000	0.000	0.000	0.000
53	A	251	GLU	-1	-0.820	-0.916	11.243	-0.731	-0.731	0.000	0.000	0.000	0.000
54	A	252	ASN	0	-0.078	-0.037	13.943	0.173	0.173	0.000	0.000	0.000	0.000
55	A	253	SER	0	-0.077	-0.049	12.808	0.117	0.117	0.000	0.000	0.000	0.000
56	A	254	LEU	0	-0.040	-0.002	7.954	0.282	0.282	0.000	0.000	0.000	0.000
57	A	255	SER	0	0.038	0.014	6.437	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	256	PRO	0	0.056	0.018	3.863	1.286	1.507	0.000	-0.107	-0.113	0.000
59	A	257	GLU	-1	-0.859	-0.910	2.070	-10.540	-8.826	3.622	-2.529	-2.806	-0.026
60	A	258	GLN	0	-0.049	-0.026	2.957	-0.865	0.370	2.239	-0.815	-2.660	0.012
61	A	259	PHE	0	-0.037	-0.028	2.986	-5.643	-4.231	1.026	-0.023	-2.415	-0.002
62	A	260	ASP	-1	-0.738	-0.838	1.823	-37.065	-38.317	14.184	-5.570	-7.363	-0.063
63	A	261	ILE	0	-0.036	-0.018	3.209	4.127	4.167	0.068	0.203	-0.311	0.001
64	A	262	THR	0	0.035	0.009	6.720	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	263	VAL	0	0.038	0.021	9.813	0.295	0.295	0.000	0.000	0.000	0.000
66	A	264	ALA	0	-0.016	0.024	13.396	0.130	0.130	0.000	0.000	0.000	0.000
67	A	265	VAL	0	-0.012	-0.014	16.141	0.181	0.181	0.000	0.000	0.000	0.000
68	A	266	GLY	0	0.040	0.018	18.988	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	267	ASN	0	-0.027	-0.014	21.836	0.016	0.016	0.000	0.000	0.000	0.000
70	A	268	ASN	0	0.064	0.010	21.204	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	269	ARG	1	0.870	0.928	20.873	0.517	0.517	0.000	0.000	0.000	0.000
72	A	270	ILE	0	0.012	-0.006	19.583	-0.029	-0.029	0.000	0.000	0.000	0.000
73	A	271	ARG	1	0.775	0.880	16.038	1.035	1.035	0.000	0.000	0.000	0.000
74	A	272	ARG	1	0.788	0.883	16.347	0.617	0.617	0.000	0.000	0.000	0.000
75	A	273	GLN	0	-0.024	-0.024	17.066	-0.075	-0.075	0.000	0.000	0.000	0.000
76	A	274	ILE	0	0.005	0.000	13.383	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	275	THR	0	-0.013	-0.023	11.829	-0.219	-0.219	0.000	0.000	0.000	0.000
78	A	276	GLU	-1	-0.807	-0.883	12.508	-1.070	-1.070	0.000	0.000	0.000	0.000
79	A	277	ASN	0	-0.083	-0.036	13.801	-0.056	-0.056	0.000	0.000	0.000	0.000
80	A	278	ALA	0	0.047	0.010	9.122	0.015	0.015	0.000	0.000	0.000	0.000
81	A	279	ALA	0	0.014	-0.002	9.299	-0.250	-0.250	0.000	0.000	0.000	0.000
82	A	280	ALA	0	-0.043	-0.015	10.908	0.081	0.081	0.000	0.000	0.000	0.000
83	A	281	LEU	0	-0.037	-0.010	10.181	0.193	0.193	0.000	0.000	0.000	0.000
84	A	282	GLY	0	0.013	0.013	8.318	0.189	0.189	0.000	0.000	0.000	0.000
85	A	283	PHE	0	-0.037	-0.024	4.715	-0.714	-0.604	-0.001	-0.001	-0.107	0.000
86	A	284	LYS	1	0.821	0.920	2.231	4.353	5.347	1.321	-0.712	-1.603	0.001
87	A	285	LEU	0	0.018	0.006	4.274	-0.904	-0.824	-0.001	-0.008	-0.071	0.000
88	A	286	PRO	0	0.011	0.013	4.908	1.275	1.275	0.000	0.000	0.000	0.000
89	A	287	VAL	0	-0.017	-0.001	7.668	0.515	0.515	0.000	0.000	0.000	0.000
90	A	288	LEU	0	-0.024	-0.014	8.613	0.101	0.101	0.000	0.000	0.000	0.000
91	A	289	ILE	0	0.020	0.004	12.289	0.245	0.245	0.000	0.000	0.000	0.000
92	A	290	HIS	0	0.053	0.014	14.654	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	291	PRO	0	0.008	-0.002	15.348	0.067	0.067	0.000	0.000	0.000	0.000
94	A	292	ASP	-1	-0.806	-0.876	17.825	-0.396	-0.396	0.000	0.000	0.000	0.000
95	A	293	ALA	0	-0.016	0.009	19.446	0.040	0.040	0.000	0.000	0.000	0.000
96	A	294	THR	0	-0.048	-0.033	21.384	0.060	0.060	0.000	0.000	0.000	0.000
97	A	295	VAL	0	0.018	0.009	18.627	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	296	SER	0	0.024	0.016	21.021	0.034	0.034	0.000	0.000	0.000	0.000
99	A	297	PRO	0	-0.005	-0.007	20.533	-0.051	-0.051	0.000	0.000	0.000	0.000
100	A	298	SER	0	-0.011	-0.016	21.617	0.020	0.020	0.000	0.000	0.000	0.000
101	A	299	ALA	0	-0.017	0.013	21.184	0.022	0.022	0.000	0.000	0.000	0.000
102	A	300	ILE	0	-0.023	-0.019	19.055	-0.024	-0.024	0.000	0.000	0.000	0.000
103	A	301	ILE	0	-0.012	-0.014	15.790	0.031	0.031	0.000	0.000	0.000	0.000
104	A	302	GLY	0	0.041	0.040	15.069	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	303	GLN	0	-0.001	-0.002	10.019	-0.430	-0.430	0.000	0.000	0.000	0.000
106	A	304	GLY	0	0.028	0.002	10.132	0.290	0.290	0.000	0.000	0.000	0.000
107	A	305	SER	0	-0.078	-0.029	11.176	0.250	0.250	0.000	0.000	0.000	0.000
108	A	306	VAL	0	-0.047	-0.025	13.462	-0.188	-0.188	0.000	0.000	0.000	0.000
109	A	307	VAL	0	-0.001	0.002	15.865	0.171	0.171	0.000	0.000	0.000	0.000
110	A	308	MET	0	0.007	0.014	17.901	-0.038	-0.038	0.000	0.000	0.000	0.000
111	A	309	ALA	0	0.057	0.024	19.833	0.041	0.041	0.000	0.000	0.000	0.000
112	A	310	LYS	1	0.802	0.852	21.963	0.454	0.454	0.000	0.000	0.000	0.000
113	A	311	ALA	0	-0.054	0.011	21.980	0.040	0.040	0.000	0.000	0.000	0.000
114	A	312	VAL	0	-0.007	-0.019	23.385	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	313	VAL	0	-0.001	-0.001	21.517	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	314	GLN	0	-0.004	0.010	23.908	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	315	ALA	0	-0.011	-0.015	25.471	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	316	GLY	0	0.047	0.035	26.280	0.011	0.011	0.000	0.000	0.000	0.000
119	A	317	SER	0	-0.038	-0.014	25.047	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	318	VAL	0	-0.034	-0.016	22.030	-0.046	-0.046	0.000	0.000	0.000	0.000
121	A	319	LEU	0	-0.002	-0.002	19.496	0.032	0.032	0.000	0.000	0.000	0.000
122	A	320	LYS	1	0.908	0.967	18.815	0.621	0.621	0.000	0.000	0.000	0.000
123	A	321	ASP	-1	-0.789	-0.899	14.794	-1.552	-1.552	0.000	0.000	0.000	0.000
124	A	322	GLY	0	0.020	0.007	14.494	0.153	0.153	0.000	0.000	0.000	0.000
125	A	323	VAL	0	-0.024	0.008	15.683	0.125	0.125	0.000	0.000	0.000	0.000
126	A	324	ILE	0	-0.045	-0.019	17.563	-0.109	-0.109	0.000	0.000	0.000	0.000
127	A	325	VAL	0	0.020	0.012	19.764	0.109	0.109	0.000	0.000	0.000	0.000
128	A	326	ASN	0	0.016	-0.003	21.247	-0.036	-0.036	0.000	0.000	0.000	0.000
129	A	327	THR	0	0.038	-0.005	22.908	0.021	0.021	0.000	0.000	0.000	0.000
130	A	328	ALA	0	-0.004	-0.009	24.362	0.044	0.044	0.000	0.000	0.000	0.000
131	A	329	ALA	0	-0.070	-0.007	25.415	0.044	0.044	0.000	0.000	0.000	0.000
132	A	330	THR	0	0.005	-0.003	25.925	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	331	VAL	0	-0.029	-0.005	24.665	0.016	0.016	0.000	0.000	0.000	0.000
134	A	332	ASP	-1	-0.792	-0.900	27.328	-0.374	-0.374	0.000	0.000	0.000	0.000
135	A	333	HIS	0	-0.038	-0.051	28.883	-0.020	-0.020	0.000	0.000	0.000	0.000
136	A	334	ASP	-1	-0.847	-0.917	29.240	-0.339	-0.339	0.000	0.000	0.000	0.000
137	A	335	CYS	0	-0.071	-0.008	27.608	0.019	0.019	0.000	0.000	0.000	0.000
138	A	336	LEU	0	-0.038	-0.016	24.944	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	337	LEU	0	-0.022	-0.016	23.308	0.025	0.025	0.000	0.000	0.000	0.000
140	A	338	ASP	-1	-0.820	-0.941	22.507	-0.670	-0.670	0.000	0.000	0.000	0.000
141	A	339	ALA	0	0.002	-0.006	19.596	-0.035	-0.035	0.000	0.000	0.000	0.000
142	A	340	PHE	0	0.031	0.004	15.481	0.091	0.091	0.000	0.000	0.000	0.000
143	A	341	VAL	0	0.004	0.025	20.050	0.041	0.041	0.000	0.000	0.000	0.000
144	A	342	HIS	0	-0.058	-0.026	21.408	-0.076	-0.076	0.000	0.000	0.000	0.000
145	A	343	ILE	0	0.015	0.012	23.477	0.071	0.071	0.000	0.000	0.000	0.000
146	A	344	SER	0	-0.012	-0.031	24.763	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	345	PRO	0	-0.001	-0.012	25.746	0.014	0.014	0.000	0.000	0.000	0.000
148	A	346	GLY	0	0.017	0.003	27.500	0.035	0.035	0.000	0.000	0.000	0.000
149	A	347	ALA	0	-0.038	0.003	29.117	0.032	0.032	0.000	0.000	0.000	0.000
150	A	348	HIS	1	0.836	0.894	29.710	0.385	0.385	0.000	0.000	0.000	0.000
151	A	349	LEU	0	0.007	0.010	27.877	0.024	0.024	0.000	0.000	0.000	0.000
152	A	350	SER	0	0.013	-0.002	31.349	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	351	GLY	0	0.074	0.055	32.714	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	352	ASN	0	-0.048	-0.034	32.403	0.032	0.032	0.000	0.000	0.000	0.000
155	A	353	THR	0	-0.015	-0.012	31.045	0.017	0.017	0.000	0.000	0.000	0.000
156	A	354	ARG	1	0.878	0.929	29.704	0.312	0.312	0.000	0.000	0.000	0.000
157	A	355	ILE	0	-0.029	-0.016	27.078	0.024	0.024	0.000	0.000	0.000	0.000
158	A	356	GLY	0	0.067	0.036	26.879	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	357	GLU	-1	-0.837	-0.932	23.413	-0.625	-0.625	0.000	0.000	0.000	0.000
160	A	358	GLU	-1	-0.755	-0.860	22.773	-0.613	-0.613	0.000	0.000	0.000	0.000
161	A	359	SER	0	-0.032	0.012	24.578	0.014	0.014	0.000	0.000	0.000	0.000
162	A	360	ARG	1	0.907	0.954	25.882	0.439	0.439	0.000	0.000	0.000	0.000
163	A	361	ILE	0	0.042	0.023	27.726	0.047	0.047	0.000	0.000	0.000	0.000
164	A	362	GLY	0	0.023	0.031	28.782	-0.031	-0.031	0.000	0.000	0.000	0.000
165	A	363	THR	0	0.029	-0.016	30.539	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	364	GLY	0	0.001	0.007	31.450	0.028	0.028	0.000	0.000	0.000	0.000
167	A	365	ALA	0	-0.072	-0.005	32.649	0.022	0.022	0.000	0.000	0.000	0.000
168	A	366	CYS	0	-0.024	-0.017	33.207	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	367	SER	0	0.035	0.014	33.758	0.004	0.004	0.000	0.000	0.000	0.000
170	A	368	ARG	1	0.832	0.922	35.817	0.260	0.260	0.000	0.000	0.000	0.000
171	A	369	GLN	0	0.019	0.007	36.201	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	370	GLN	0	-0.017	-0.006	35.994	0.020	0.020	0.000	0.000	0.000	0.000
173	A	371	THR	0	-0.018	-0.004	35.477	0.009	0.009	0.000	0.000	0.000	0.000
174	A	372	THR	0	-0.029	-0.032	33.374	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	373	VAL	0	-0.034	-0.012	31.482	0.020	0.020	0.000	0.000	0.000	0.000
176	A	374	GLY	0	0.068	0.039	31.379	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	375	SER	0	-0.035	-0.028	28.647	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	376	GLY	0	0.035	0.002	28.260	0.032	0.032	0.000	0.000	0.000	0.000
179	A	377	VAL	0	-0.039	0.000	29.583	0.022	0.022	0.000	0.000	0.000	0.000
180	A	378	THR	0	-0.063	-0.029	30.229	-0.041	-0.041	0.000	0.000	0.000	0.000
181	A	379	ALA	0	0.019	0.009	31.929	0.030	0.030	0.000	0.000	0.000	0.000
182	A	380	GLY	0	-0.003	-0.020	32.681	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	381	ALA	0	-0.012	-0.020	34.049	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	382	GLY	0	-0.029	-0.009	34.943	0.019	0.019	0.000	0.000	0.000	0.000
185	A	383	ALA	0	-0.052	-0.009	35.707	0.017	0.017	0.000	0.000	0.000	0.000
186	A	384	VAL	0	0.006	0.002	36.760	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	385	ILE	0	0.039	0.013	33.907	0.017	0.017	0.000	0.000	0.000	0.000
188	A	386	VAL	0	0.029	0.013	38.055	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	387	CYS	0	-0.033	-0.013	40.250	0.013	0.013	0.000	0.000	0.000	0.000
190	A	388	ASP	-1	-0.764	-0.861	37.794	-0.302	-0.302	0.000	0.000	0.000	0.000
191	A	389	ILE	0	-0.062	-0.032	35.627	0.014	0.014	0.000	0.000	0.000	0.000
192	A	390	PRO	0	0.030	-0.004	35.652	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	391	ASP	-1	-0.772	-0.871	32.632	-0.374	-0.374	0.000	0.000	0.000	0.000
194	A	392	GLY	0	-0.035	0.000	33.003	0.020	0.020	0.000	0.000	0.000	0.000
195	A	393	MET	0	-0.051	0.004	34.226	0.012	0.012	0.000	0.000	0.000	0.000
196	A	394	THR	0	0.015	-0.009	34.894	-0.027	-0.027	0.000	0.000	0.000	0.000
197	A	395	VAL	0	0.001	0.001	36.210	0.020	0.020	0.000	0.000	0.000	0.000
198	A	396	ALA	0	0.019	0.000	37.008	-0.020	-0.020	0.000	0.000	0.000	0.000
199	A	397	GLY	0	0.049	0.030	39.132	0.014	0.014	0.000	0.000	0.000	0.000
200	A	398	ASN	0	0.036	0.025	40.838	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	399	PRO	0	0.049	0.008	42.793	0.011	0.011	0.000	0.000	0.000	0.000
202	A	400	ALA	0	-0.048	-0.018	38.678	0.004	0.004	0.000	0.000	0.000	0.000
203	A	401	LYS	1	0.880	0.939	40.652	0.227	0.227	0.000	0.000	0.000	0.000
204	A	402	PRO	0	0.046	0.003	41.002	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	403	LEU	0	-0.035	0.006	38.822	0.013	0.013	0.000	0.000	0.000	0.000

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