FMO DATABASE

FMODB ID: MNQ2Z

Calculation Name: 1FGU-A-Xray372

Preferred Name: Replication protein A 70 kDa DNA-binding subunit

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1FGU

Chain ID: A

ChEMBL ID: CHEMBL1764940

UniProt ID: P27694

Base Structure: X-ray

Registration Date: 2023-09-24

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	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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2897913.362647
FMO2-HF: Nuclear repulsion	2801625.840946
FMO2-HF: Total energy	-96287.521702
FMO2-MP2: Total energy	-96569.125025

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:181:MET)

Summations of interaction energy for fragment #1(A:181: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.
-32.414	-35.13	20.851	-6.737	-11.394	-0.001

Interaction energy analysis for fragmet #1(A:181:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.034

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	183	LYS	1	0.889	0.972	1.962	-21.876	-18.212	3.819	-3.209	-4.273	0.021
4	A	184	VAL	0	0.006	-0.019	4.293	-0.052	0.174	-0.001	-0.026	-0.199	0.000
5	A	185	VAL	0	-0.047	-0.014	6.537	0.210	0.210	0.000	0.000	0.000	0.000
6	A	186	PRO	0	0.057	0.023	10.251	-0.192	-0.192	0.000	0.000	0.000	0.000
7	A	187	ILE	0	0.036	0.017	12.780	0.181	0.181	0.000	0.000	0.000	0.000
8	A	188	ALA	0	-0.030	-0.012	14.408	0.091	0.091	0.000	0.000	0.000	0.000
9	A	189	SER	0	-0.060	-0.032	14.436	0.088	0.088	0.000	0.000	0.000	0.000
10	A	190	LEU	0	-0.045	-0.006	12.483	0.118	0.118	0.000	0.000	0.000	0.000
11	A	191	THR	0	0.014	0.003	16.390	-0.038	-0.038	0.000	0.000	0.000	0.000
12	A	192	PRO	0	-0.052	-0.032	18.597	0.065	0.065	0.000	0.000	0.000	0.000
13	A	193	TYR	0	-0.044	-0.028	19.306	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	194	GLN	0	-0.014	0.020	14.291	0.147	0.147	0.000	0.000	0.000	0.000
15	A	195	SER	0	0.010	-0.011	14.659	0.001	0.001	0.000	0.000	0.000	0.000
16	A	196	LYS	1	0.934	0.959	6.609	-4.296	-4.296	0.000	0.000	0.000	0.000
17	A	197	TRP	0	0.038	0.033	10.029	0.119	0.119	0.000	0.000	0.000	0.000
18	A	198	THR	0	0.017	-0.046	4.686	0.734	1.002	0.005	-0.037	-0.236	0.000
19	A	199	ILE	0	0.010	0.015	7.331	-0.115	-0.115	0.000	0.000	0.000	0.000
20	A	200	CYS	0	-0.020	-0.008	6.678	-0.682	-0.682	0.000	0.000	0.000	0.000
21	A	201	ALA	0	-0.016	-0.007	7.904	0.315	0.315	0.000	0.000	0.000	0.000
22	A	202	ARG	1	0.840	0.905	11.201	0.831	0.831	0.000	0.000	0.000	0.000
23	A	203	VAL	0	-0.071	-0.024	13.200	0.150	0.150	0.000	0.000	0.000	0.000
24	A	204	THR	0	0.030	0.016	15.541	0.009	0.009	0.000	0.000	0.000	0.000
25	A	205	ASN	0	-0.001	0.009	19.184	0.038	0.038	0.000	0.000	0.000	0.000
26	A	206	LYS	1	0.873	0.945	17.750	0.523	0.523	0.000	0.000	0.000	0.000
27	A	207	SER	0	-0.056	-0.009	20.628	0.022	0.022	0.000	0.000	0.000	0.000
28	A	208	GLN	0	0.023	0.004	22.678	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	209	ILE	0	0.004	-0.007	22.355	0.014	0.014	0.000	0.000	0.000	0.000
30	A	210	ARG	1	0.916	0.964	25.038	0.207	0.207	0.000	0.000	0.000	0.000
31	A	211	THR	0	0.007	0.000	27.047	0.000	0.000	0.000	0.000	0.000	0.000
32	A	212	TRP	0	-0.034	0.013	26.400	0.013	0.013	0.000	0.000	0.000	0.000
33	A	213	SER	0	0.038	0.031	31.459	0.004	0.004	0.000	0.000	0.000	0.000
34	A	214	ASN	0	-0.004	-0.015	31.903	0.006	0.006	0.000	0.000	0.000	0.000
35	A	215	SER	0	0.018	-0.004	35.745	0.001	0.001	0.000	0.000	0.000	0.000
36	A	216	ARG	1	0.914	0.956	29.612	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	217	GLY	0	0.028	0.033	33.262	0.003	0.003	0.000	0.000	0.000	0.000
38	A	218	GLU	-1	-0.904	-0.968	30.606	-0.089	-0.089	0.000	0.000	0.000	0.000
39	A	219	GLY	0	-0.002	-0.009	27.465	0.012	0.012	0.000	0.000	0.000	0.000
40	A	220	LYS	1	0.936	0.963	23.636	0.177	0.177	0.000	0.000	0.000	0.000
41	A	221	LEU	0	-0.037	-0.019	22.333	0.012	0.012	0.000	0.000	0.000	0.000
42	A	222	PHE	0	0.022	0.006	16.158	0.004	0.004	0.000	0.000	0.000	0.000
43	A	223	SER	0	-0.010	-0.036	19.872	0.028	0.028	0.000	0.000	0.000	0.000
44	A	224	LEU	0	0.003	0.006	14.385	-0.024	-0.024	0.000	0.000	0.000	0.000
45	A	225	GLU	-1	-0.916	-0.938	18.378	-0.288	-0.288	0.000	0.000	0.000	0.000
46	A	226	LEU	0	-0.060	-0.040	12.299	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	227	VAL	0	0.046	0.020	15.463	0.106	0.106	0.000	0.000	0.000	0.000
48	A	228	ASP	-1	-0.743	-0.870	12.567	-0.700	-0.700	0.000	0.000	0.000	0.000
49	A	229	GLU	-1	-0.950	-0.988	14.230	-0.345	-0.345	0.000	0.000	0.000	0.000
50	A	230	SER	0	-0.035	-0.003	15.489	0.107	0.107	0.000	0.000	0.000	0.000
51	A	231	GLY	0	0.009	-0.006	17.039	0.083	0.083	0.000	0.000	0.000	0.000
52	A	232	GLU	-1	-0.847	-0.939	17.497	-0.401	-0.401	0.000	0.000	0.000	0.000
53	A	233	ILE	0	-0.046	-0.011	15.643	0.088	0.088	0.000	0.000	0.000	0.000
54	A	234	ARG	1	0.924	0.995	17.757	0.100	0.100	0.000	0.000	0.000	0.000
55	A	235	ALA	0	0.027	-0.007	15.945	0.052	0.052	0.000	0.000	0.000	0.000
56	A	236	THR	0	-0.042	-0.016	17.837	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	237	ALA	0	0.037	0.032	16.335	0.039	0.039	0.000	0.000	0.000	0.000
58	A	238	PHE	0	0.019	-0.005	18.138	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	239	ASN	0	-0.011	-0.036	19.974	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	240	GLU	-1	-0.812	-0.892	19.141	-0.047	-0.047	0.000	0.000	0.000	0.000
61	A	241	GLN	0	-0.016	-0.020	15.289	-0.045	-0.045	0.000	0.000	0.000	0.000
62	A	242	VAL	0	-0.068	-0.010	16.651	-0.076	-0.076	0.000	0.000	0.000	0.000
63	A	243	ASP	-1	-0.896	-0.948	18.892	-0.245	-0.245	0.000	0.000	0.000	0.000
64	A	244	LYS	1	0.923	0.969	11.087	0.254	0.254	0.000	0.000	0.000	0.000
65	A	245	PHE	0	-0.001	-0.040	9.920	-0.058	-0.058	0.000	0.000	0.000	0.000
66	A	246	PHE	0	-0.033	0.010	14.826	-0.074	-0.074	0.000	0.000	0.000	0.000
67	A	247	PRO	0	-0.011	-0.030	17.188	-0.037	-0.037	0.000	0.000	0.000	0.000
68	A	248	LEU	0	-0.032	-0.003	11.953	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	249	ILE	0	-0.030	-0.001	12.124	-0.156	-0.156	0.000	0.000	0.000	0.000
70	A	250	GLU	-1	-0.931	-0.982	14.320	-0.677	-0.677	0.000	0.000	0.000	0.000
71	A	251	VAL	0	-0.029	-0.027	15.735	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	252	ASN	0	0.021	0.011	16.948	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	253	LYS	1	0.967	1.017	12.976	0.969	0.969	0.000	0.000	0.000	0.000
74	A	254	VAL	0	0.064	0.034	9.131	0.127	0.127	0.000	0.000	0.000	0.000
75	A	255	TYR	0	-0.023	-0.011	7.447	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	256	TYR	0	0.002	0.010	3.302	-3.661	-1.465	0.164	-0.829	-1.532	-0.008
77	A	257	PHE	0	0.033	0.016	5.208	0.248	0.310	-0.001	-0.001	-0.059	0.000
78	A	258	SER	0	-0.069	-0.025	5.056	1.052	1.106	-0.001	-0.001	-0.051	0.000
79	A	259	LYS	1	0.884	0.975	6.904	-1.483	-1.483	0.000	0.000	0.000	0.000
80	A	260	GLY	0	0.103	0.062	10.395	-0.212	-0.212	0.000	0.000	0.000	0.000
81	A	261	THR	0	-0.056	-0.017	13.514	0.084	0.084	0.000	0.000	0.000	0.000
82	A	262	LEU	0	0.036	0.012	15.363	-0.069	-0.069	0.000	0.000	0.000	0.000
83	A	263	LYS	1	0.941	0.985	19.071	0.026	0.026	0.000	0.000	0.000	0.000
84	A	264	ILE	0	0.035	0.016	22.881	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	265	ALA	0	0.016	-0.004	24.169	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	266	ASN	0	-0.078	-0.029	25.770	0.017	0.017	0.000	0.000	0.000	0.000
87	A	267	LYS	1	0.938	0.953	27.052	0.016	0.016	0.000	0.000	0.000	0.000
88	A	268	GLN	0	0.050	0.041	29.202	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	269	PHE	0	-0.089	-0.054	28.243	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	270	THR	0	-0.026	-0.016	24.489	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	271	ALA	0	0.053	0.035	27.081	0.017	0.017	0.000	0.000	0.000	0.000
92	A	272	VAL	0	-0.027	-0.003	21.628	0.010	0.010	0.000	0.000	0.000	0.000
93	A	273	LYS	1	0.968	0.965	24.788	0.166	0.166	0.000	0.000	0.000	0.000
94	A	274	ASN	0	-0.009	0.008	19.119	0.070	0.070	0.000	0.000	0.000	0.000
95	A	275	ASP	-1	-0.840	-0.926	23.192	0.012	0.012	0.000	0.000	0.000	0.000
96	A	276	TYR	0	-0.034	-0.036	20.699	0.033	0.033	0.000	0.000	0.000	0.000
97	A	277	GLU	-1	-0.853	-0.921	20.349	-0.113	-0.113	0.000	0.000	0.000	0.000
98	A	278	MET	0	0.022	0.015	12.553	0.037	0.037	0.000	0.000	0.000	0.000
99	A	279	THR	0	-0.061	-0.033	17.491	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	280	PHE	0	0.003	-0.005	12.742	0.082	0.082	0.000	0.000	0.000	0.000
101	A	281	ASN	0	0.056	0.031	13.514	-0.032	-0.032	0.000	0.000	0.000	0.000
102	A	282	ASN	0	-0.078	-0.052	14.083	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	283	GLU	-1	-0.899	-0.944	11.765	0.706	0.706	0.000	0.000	0.000	0.000
104	A	284	THR	0	-0.049	-0.023	9.765	0.218	0.218	0.000	0.000	0.000	0.000
105	A	285	SER	0	-0.094	-0.056	5.100	0.174	0.174	0.000	0.000	0.000	0.000
106	A	286	VAL	0	0.016	-0.003	6.744	0.105	0.105	0.000	0.000	0.000	0.000
107	A	287	MET	0	-0.073	-0.018	2.220	2.730	-6.501	16.867	-2.633	-5.002	-0.014
108	A	288	PRO	0	0.051	0.020	5.056	-0.276	-0.231	-0.001	-0.001	-0.042	0.000
109	A	289	CYS	0	-0.027	-0.007	6.260	-1.346	-1.346	0.000	0.000	0.000	0.000
110	A	290	GLU	-1	-0.959	-0.959	8.038	-1.280	-1.280	0.000	0.000	0.000	0.000
111	A	291	ASP	-1	-0.839	-0.926	10.121	-1.965	-1.965	0.000	0.000	0.000	0.000
112	A	292	ASP	-1	-0.847	-0.948	10.697	-1.676	-1.676	0.000	0.000	0.000	0.000
113	A	293	HIS	0	-0.045	-0.020	7.207	-0.491	-0.491	0.000	0.000	0.000	0.000
114	A	294	HIS	0	0.030	0.020	11.731	0.201	0.201	0.000	0.000	0.000	0.000
115	A	295	LEU	0	0.006	0.000	10.615	0.137	0.137	0.000	0.000	0.000	0.000
116	A	296	PRO	0	0.082	0.045	14.854	0.026	0.026	0.000	0.000	0.000	0.000
117	A	297	THR	0	-0.001	-0.012	17.357	-0.094	-0.094	0.000	0.000	0.000	0.000
118	A	298	VAL	0	-0.023	-0.014	19.907	0.018	0.018	0.000	0.000	0.000	0.000
119	A	299	GLN	0	0.048	0.033	20.503	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	300	PHE	0	-0.015	-0.023	21.725	0.027	0.027	0.000	0.000	0.000	0.000
121	A	301	ASP	-1	-0.974	-0.994	22.764	-0.164	-0.164	0.000	0.000	0.000	0.000
122	A	302	PHE	0	-0.013	-0.017	23.226	0.017	0.017	0.000	0.000	0.000	0.000
123	A	303	THR	0	-0.045	0.003	27.127	0.022	0.022	0.000	0.000	0.000	0.000
124	A	304	GLY	0	0.058	0.023	30.444	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	305	ILE	0	0.025	-0.006	31.166	0.009	0.009	0.000	0.000	0.000	0.000
126	A	306	ASP	-1	-0.956	-0.978	33.776	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	307	ASP	-1	-0.878	-0.929	32.757	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	308	LEU	0	-0.046	-0.041	34.903	0.003	0.003	0.000	0.000	0.000	0.000
129	A	309	GLU	-1	-0.998	-0.983	37.158	-0.051	-0.051	0.000	0.000	0.000	0.000
130	A	310	ASN	0	-0.007	-0.004	36.449	0.010	0.010	0.000	0.000	0.000	0.000
131	A	311	LYS	1	0.871	0.961	32.302	0.103	0.103	0.000	0.000	0.000	0.000
132	A	312	SER	0	0.036	0.019	38.701	0.000	0.000	0.000	0.000	0.000	0.000
133	A	313	LYN	0	0.024	0.036	40.690	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	314	ASP	-1	-0.928	-0.982	41.787	-0.079	-0.079	0.000	0.000	0.000	0.000
135	A	315	SER	0	-0.087	-0.034	37.066	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	316	LEU	0	-0.012	-0.027	33.725	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	317	VAL	0	-0.016	-0.011	31.985	0.009	0.009	0.000	0.000	0.000	0.000
138	A	318	ASP	-1	-0.790	-0.878	27.077	-0.247	-0.247	0.000	0.000	0.000	0.000
139	A	319	ILE	0	-0.010	-0.007	29.556	0.013	0.013	0.000	0.000	0.000	0.000
140	A	320	ILE	0	0.037	0.013	25.205	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	321	GLY	0	0.010	0.012	29.118	0.017	0.017	0.000	0.000	0.000	0.000
142	A	322	ILE	0	-0.047	-0.020	31.371	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	323	CYS	0	-0.034	-0.006	32.836	0.018	0.018	0.000	0.000	0.000	0.000
144	A	324	LYS	1	0.983	1.004	36.121	0.118	0.118	0.000	0.000	0.000	0.000
145	A	325	SER	0	-0.014	-0.029	39.079	0.008	0.008	0.000	0.000	0.000	0.000
146	A	326	TYR	0	-0.021	-0.016	40.584	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	327	GLU	-1	-0.840	-0.909	42.612	-0.107	-0.107	0.000	0.000	0.000	0.000
148	A	328	ASP	-1	-0.879	-0.942	44.775	-0.137	-0.137	0.000	0.000	0.000	0.000
149	A	329	ALA	0	-0.054	-0.027	45.159	0.002	0.002	0.000	0.000	0.000	0.000
150	A	330	THR	0	-0.001	-0.002	47.056	0.007	0.007	0.000	0.000	0.000	0.000
151	A	331	LYS	1	0.938	0.978	49.198	0.105	0.105	0.000	0.000	0.000	0.000
152	A	332	ILE	0	-0.011	-0.008	49.609	0.007	0.007	0.000	0.000	0.000	0.000
153	A	333	THR	0	0.012	0.009	52.050	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	334	VAL	0	-0.054	-0.005	54.236	0.004	0.004	0.000	0.000	0.000	0.000
155	A	335	ARG	1	0.955	0.960	56.742	0.071	0.071	0.000	0.000	0.000	0.000
156	A	336	SER	0	-0.042	-0.005	60.070	0.001	0.001	0.000	0.000	0.000	0.000
157	A	337	ASN	0	0.029	-0.011	56.164	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	338	ASN	0	0.061	0.025	55.236	0.003	0.003	0.000	0.000	0.000	0.000
159	A	339	ARG	1	0.934	0.989	48.211	0.112	0.112	0.000	0.000	0.000	0.000
160	A	340	GLU	-1	-0.879	-0.980	50.077	-0.118	-0.118	0.000	0.000	0.000	0.000
161	A	341	VAL	0	-0.063	-0.031	46.070	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	342	ALA	0	0.065	0.053	45.115	0.005	0.005	0.000	0.000	0.000	0.000
163	A	343	LYS	1	0.947	0.975	45.429	0.106	0.106	0.000	0.000	0.000	0.000
164	A	344	ARG	1	0.901	0.935	41.423	0.162	0.162	0.000	0.000	0.000	0.000
165	A	345	ASN	0	-0.017	0.016	42.996	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	346	ILE	0	0.013	0.005	36.546	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	347	TYR	0	-0.035	-0.022	39.874	0.007	0.007	0.000	0.000	0.000	0.000
168	A	348	LEU	0	-0.021	-0.002	33.590	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	349	MET	0	0.042	0.040	34.995	0.014	0.014	0.000	0.000	0.000	0.000
170	A	350	ASP	-1	-0.728	-0.870	30.832	-0.158	-0.158	0.000	0.000	0.000	0.000
171	A	351	THR	0	0.010	-0.030	29.554	0.004	0.004	0.000	0.000	0.000	0.000
172	A	352	SER	0	-0.086	-0.015	32.365	0.015	0.015	0.000	0.000	0.000	0.000
173	A	353	GLY	0	-0.004	-0.014	34.798	0.010	0.010	0.000	0.000	0.000	0.000
174	A	354	LYS	1	0.917	0.962	36.998	0.074	0.074	0.000	0.000	0.000	0.000
175	A	355	VAL	0	0.020	-0.002	37.186	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	356	VAL	0	-0.035	0.001	36.583	0.008	0.008	0.000	0.000	0.000	0.000
177	A	357	THR	0	0.004	-0.007	39.577	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	358	ALA	0	-0.028	-0.011	37.438	0.001	0.001	0.000	0.000	0.000	0.000
179	A	359	THR	0	-0.043	-0.038	39.473	0.003	0.003	0.000	0.000	0.000	0.000
180	A	360	LEU	0	0.002	-0.006	37.092	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	361	TRP	0	0.014	-0.016	40.908	0.011	0.011	0.000	0.000	0.000	0.000
182	A	362	GLY	0	-0.033	-0.012	41.308	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	363	GLU	-1	-0.833	-0.938	37.284	-0.227	-0.227	0.000	0.000	0.000	0.000
184	A	364	ASP	-1	-0.873	-0.927	36.798	-0.215	-0.215	0.000	0.000	0.000	0.000
185	A	365	ALA	0	-0.086	-0.043	38.654	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	366	ASP	-1	-0.941	-0.983	41.739	-0.158	-0.158	0.000	0.000	0.000	0.000
187	A	367	LYS	1	0.890	0.952	34.126	0.259	0.259	0.000	0.000	0.000	0.000
188	A	368	PHE	0	-0.066	-0.019	36.273	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	369	ASP	-1	-0.793	-0.891	36.442	-0.213	-0.213	0.000	0.000	0.000	0.000
190	A	370	GLY	0	-0.040	-0.013	36.632	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	371	SER	0	-0.009	-0.029	36.975	0.010	0.010	0.000	0.000	0.000	0.000
192	A	372	ARG	1	0.845	0.901	31.237	0.273	0.273	0.000	0.000	0.000	0.000
193	A	373	GLN	0	-0.025	0.010	34.253	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	374	PRO	0	-0.002	0.006	31.907	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	375	VAL	0	0.038	0.018	27.355	0.017	0.017	0.000	0.000	0.000	0.000
196	A	376	LEU	0	-0.028	-0.007	29.471	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	377	ALA	0	0.029	0.022	26.190	0.014	0.014	0.000	0.000	0.000	0.000
198	A	378	ILE	0	-0.043	-0.036	28.157	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	379	LYS	1	0.902	0.959	25.511	0.292	0.292	0.000	0.000	0.000	0.000
200	A	380	GLY	0	0.023	0.003	29.440	0.003	0.003	0.000	0.000	0.000	0.000
201	A	381	ALA	0	0.013	0.036	32.236	0.005	0.005	0.000	0.000	0.000	0.000
202	A	382	ARG	1	0.923	0.948	35.067	0.122	0.122	0.000	0.000	0.000	0.000
203	A	383	VAL	0	0.034	0.036	37.469	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	384	SER	0	-0.025	-0.015	39.860	0.006	0.006	0.000	0.000	0.000	0.000
205	A	385	ASP	-1	-0.745	-0.896	43.526	-0.074	-0.074	0.000	0.000	0.000	0.000
206	A	386	PHE	0	-0.099	-0.053	46.545	0.004	0.004	0.000	0.000	0.000	0.000
207	A	387	GLY	0	-0.033	-0.013	47.908	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	388	GLY	0	0.001	0.009	48.387	0.000	0.000	0.000	0.000	0.000	0.000
209	A	389	ARG	1	0.801	0.858	40.401	0.075	0.075	0.000	0.000	0.000	0.000
210	A	390	SER	0	-0.039	0.004	41.745	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	391	LEU	0	0.029	0.021	35.189	0.002	0.002	0.000	0.000	0.000	0.000
212	A	392	SER	0	-0.043	-0.014	39.457	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	393	VAL	0	0.031	0.007	35.432	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	394	LEU	0	-0.049	-0.028	37.320	0.006	0.006	0.000	0.000	0.000	0.000
215	A	395	SER	0	0.028	0.010	36.929	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	396	SER	0	-0.019	-0.014	35.003	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	397	SER	0	-0.063	-0.029	33.146	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	398	THR	0	-0.002	-0.003	28.018	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	399	ILE	0	0.016	0.012	30.529	0.001	0.001	0.000	0.000	0.000	0.000
220	A	400	ILE	0	0.008	-0.001	24.389	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	401	ALA	0	-0.010	-0.014	28.140	0.015	0.015	0.000	0.000	0.000	0.000
222	A	402	ASN	0	-0.046	-0.028	26.979	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	403	PRO	0	0.011	0.021	22.418	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	404	ASP	-1	-0.913	-0.955	19.671	-0.589	-0.589	0.000	0.000	0.000	0.000
225	A	405	ILE	0	-0.043	-0.011	18.636	-0.085	-0.085	0.000	0.000	0.000	0.000
226	A	406	PRO	0	0.063	0.016	16.732	0.057	0.057	0.000	0.000	0.000	0.000
227	A	407	GLU	-1	-0.828	-0.927	19.794	-0.359	-0.359	0.000	0.000	0.000	0.000
228	A	408	ALA	0	0.004	-0.001	22.834	0.042	0.042	0.000	0.000	0.000	0.000
229	A	409	TYR	0	-0.038	-0.024	18.971	0.059	0.059	0.000	0.000	0.000	0.000
230	A	410	LYS	1	0.956	0.989	23.602	0.202	0.202	0.000	0.000	0.000	0.000
231	A	411	LEU	0	-0.011	0.021	25.173	0.030	0.030	0.000	0.000	0.000	0.000
232	A	412	ARG	1	0.941	0.962	27.305	0.302	0.302	0.000	0.000	0.000	0.000
233	A	413	GLY	0	-0.036	-0.013	27.147	0.013	0.013	0.000	0.000	0.000	0.000
234	A	414	TRP	0	0.008	-0.003	28.133	0.011	0.011	0.000	0.000	0.000	0.000
235	A	415	PHE	0	0.013	0.024	30.383	0.016	0.016	0.000	0.000	0.000	0.000
236	A	416	ASP	-1	-0.919	-0.963	31.011	-0.210	-0.210	0.000	0.000	0.000	0.000
237	A	417	ALA	0	-0.101	-0.038	31.150	0.013	0.013	0.000	0.000	0.000	0.000
238	A	418	GLU	-1	-0.998	-1.006	33.155	-0.079	-0.079	0.000	0.000	0.000	0.000
239	A	419	GLY	0	0.047	0.027	35.712	0.003	0.003	0.000	0.000	0.000	0.000
240	A	420	GLN	0	-0.123	-0.061	36.904	0.001	0.001	0.000	0.000	0.000	0.000
241	A	421	ALA	0	-0.015	-0.003	38.856	0.009	0.009	0.000	0.000	0.000	0.000
242	A	422	LEU	0	-0.052	-0.024	40.721	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	423	ASP	-1	-0.912	-0.973	41.651	-0.096	-0.096	0.000	0.000	0.000	0.000
244	A	424	GLY	0	0.027	0.000	42.726	0.007	0.007	0.000	0.000	0.000	0.000
245	A	425	VAL	0	-0.033	-0.003	41.908	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	426	SER	0	0.035	0.028	39.695	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:181:MET)