FMO DATABASE

FMODB ID: J38Y9

Calculation Name: 1U2C-A-Xray372

Preferred Name: Dystroglycan

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1U2C

Chain ID: A

ChEMBL ID: CHEMBL3739252

UniProt ID: Q62165

Base Structure: X-ray

Registration Date: 2023-06-21

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	227
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2438082.36989
FMO2-HF: Nuclear repulsion	2352161.523307
FMO2-HF: Total energy	-85920.846583
FMO2-MP2: Total energy	-86170.79212

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:58:ALA)

Summations of interaction energy for fragment #1(A:58:ALA)

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.
0.534	1.906	-0.015	-0.547	-0.81	0.001

Interaction energy analysis for fragmet #1(A:58:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.020

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	60	PRO	0	0.009	0.010	3.815	0.069	1.441	-0.015	-0.547	-0.810	0.001
4	A	61	THR	0	-0.004	0.000	5.960	0.260	0.260	0.000	0.000	0.000	0.000
5	A	62	VAL	0	0.021	0.009	9.292	-0.059	-0.059	0.000	0.000	0.000	0.000
6	A	63	VAL	0	0.038	0.020	12.616	0.054	0.054	0.000	0.000	0.000	0.000
7	A	64	GLY	0	-0.007	0.009	15.768	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	65	ILE	0	-0.025	-0.021	19.256	0.021	0.021	0.000	0.000	0.000	0.000
9	A	66	PRO	0	-0.022	-0.005	22.266	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	67	ASP	-1	-0.817	-0.916	25.750	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	68	GLY	0	-0.043	-0.026	28.350	0.007	0.007	0.000	0.000	0.000	0.000
12	A	69	THR	0	-0.018	-0.007	31.046	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	70	ALA	0	0.026	0.000	34.784	0.003	0.003	0.000	0.000	0.000	0.000
14	A	71	VAL	0	0.004	0.021	37.270	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	72	VAL	0	0.003	-0.001	41.017	0.001	0.001	0.000	0.000	0.000	0.000
16	A	73	GLY	0	-0.020	-0.013	43.085	0.001	0.001	0.000	0.000	0.000	0.000
17	A	74	ARG	1	0.822	0.892	41.745	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	75	SER	0	0.023	0.001	39.242	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	76	PHE	0	0.009	0.008	31.132	0.001	0.001	0.000	0.000	0.000	0.000
20	A	77	ARG	1	0.964	0.974	33.001	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	78	VAL	0	-0.009	0.003	28.269	0.002	0.002	0.000	0.000	0.000	0.000
22	A	79	SER	0	0.021	0.016	26.551	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	80	ILE	0	-0.007	0.002	21.440	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	81	PRO	0	0.020	0.011	19.548	0.007	0.007	0.000	0.000	0.000	0.000
25	A	82	THR	0	0.018	-0.049	18.572	0.008	0.008	0.000	0.000	0.000	0.000
26	A	83	ASP	-1	-0.909	-0.943	17.088	0.140	0.140	0.000	0.000	0.000	0.000
27	A	84	LEU	0	-0.075	-0.032	14.871	0.033	0.033	0.000	0.000	0.000	0.000
28	A	85	ILE	0	-0.065	-0.017	13.368	0.004	0.004	0.000	0.000	0.000	0.000
29	A	86	ALA	0	0.005	-0.001	12.971	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	87	SER	0	-0.007	0.002	10.704	0.061	0.061	0.000	0.000	0.000	0.000
31	A	88	SER	0	-0.035	-0.036	13.102	-0.050	-0.050	0.000	0.000	0.000	0.000
32	A	89	GLY	0	-0.005	0.004	13.885	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	90	GLU	-1	-0.925	-0.971	10.138	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	91	ILE	0	-0.033	-0.018	14.831	0.009	0.009	0.000	0.000	0.000	0.000
35	A	92	ILE	0	0.038	0.026	17.087	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	93	LYS	1	0.885	0.950	19.267	0.052	0.052	0.000	0.000	0.000	0.000
37	A	94	VAL	0	0.031	0.023	21.216	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	95	SER	0	-0.089	-0.078	23.906	0.004	0.004	0.000	0.000	0.000	0.000
39	A	96	ALA	0	0.055	0.039	25.628	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	97	ALA	0	0.045	-0.004	24.262	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	98	GLY	0	-0.060	-0.024	23.949	0.002	0.002	0.000	0.000	0.000	0.000
42	A	99	LYS	1	0.913	0.955	25.358	0.065	0.065	0.000	0.000	0.000	0.000
43	A	100	GLU	-1	-0.898	-0.932	25.792	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	101	ALA	0	-0.029	-0.021	27.251	0.005	0.005	0.000	0.000	0.000	0.000
45	A	102	LEU	0	0.016	0.017	27.372	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	103	PRO	0	0.003	0.011	30.129	0.000	0.000	0.000	0.000	0.000	0.000
47	A	104	SER	0	0.025	0.009	33.280	0.002	0.002	0.000	0.000	0.000	0.000
48	A	105	TRP	0	-0.045	-0.017	34.018	0.004	0.004	0.000	0.000	0.000	0.000
49	A	106	LEU	0	-0.004	-0.005	30.436	0.003	0.003	0.000	0.000	0.000	0.000
50	A	107	HIS	0	-0.040	-0.034	32.292	0.001	0.001	0.000	0.000	0.000	0.000
51	A	108	TRP	0	0.036	0.019	23.214	0.000	0.000	0.000	0.000	0.000	0.000
52	A	109	ASP	-1	-0.838	-0.873	28.969	0.024	0.024	0.000	0.000	0.000	0.000
53	A	110	PRO	0	-0.057	-0.055	25.228	0.005	0.005	0.000	0.000	0.000	0.000
54	A	111	HIS	0	0.015	0.005	24.886	0.011	0.011	0.000	0.000	0.000	0.000
55	A	112	SER	0	-0.069	-0.048	26.996	0.007	0.007	0.000	0.000	0.000	0.000
56	A	113	HIS	0	0.050	0.049	22.438	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	114	ILE	0	-0.008	-0.006	25.805	0.000	0.000	0.000	0.000	0.000	0.000
58	A	115	LEU	0	-0.027	-0.004	27.120	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	116	GLU	-1	-0.867	-0.958	29.441	0.013	0.013	0.000	0.000	0.000	0.000
60	A	117	GLY	0	0.024	-0.009	33.236	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	118	LEU	0	-0.050	0.001	36.150	0.002	0.002	0.000	0.000	0.000	0.000
62	A	119	PRO	0	-0.022	0.011	38.240	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	120	LEU	0	0.039	0.000	40.147	0.002	0.002	0.000	0.000	0.000	0.000
64	A	121	ASP	-1	-0.841	-0.941	42.542	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	122	THR	0	-0.017	-0.024	42.474	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	123	ASP	-1	-0.860	-0.911	38.309	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	124	LYS	1	0.885	0.955	38.532	0.018	0.018	0.000	0.000	0.000	0.000
68	A	125	GLY	0	0.013	0.015	37.734	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	126	VAL	0	0.020	0.022	31.479	0.002	0.002	0.000	0.000	0.000	0.000
70	A	127	HIS	0	-0.058	-0.027	31.556	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	128	TYR	0	0.040	0.012	26.272	0.001	0.001	0.000	0.000	0.000	0.000
72	A	129	ILE	0	-0.032	-0.011	25.022	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	130	SER	0	0.012	0.002	21.310	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	131	VAL	0	0.007	0.001	18.799	0.008	0.008	0.000	0.000	0.000	0.000
75	A	132	SER	0	-0.033	-0.012	16.597	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	133	ALA	0	0.062	0.043	13.027	0.029	0.029	0.000	0.000	0.000	0.000
77	A	134	ALA	0	0.009	-0.001	13.773	-0.054	-0.054	0.000	0.000	0.000	0.000
78	A	135	ARG	1	1.022	1.023	9.927	0.190	0.190	0.000	0.000	0.000	0.000
79	A	136	LEU	0	0.012	0.012	13.923	-0.023	-0.023	0.000	0.000	0.000	0.000
80	A	137	GLY	0	-0.008	0.005	15.623	0.006	0.006	0.000	0.000	0.000	0.000
81	A	138	ALA	0	-0.017	-0.012	16.533	0.012	0.012	0.000	0.000	0.000	0.000
82	A	139	ASN	0	0.024	0.019	18.187	0.014	0.014	0.000	0.000	0.000	0.000
83	A	140	GLY	0	0.020	0.012	20.045	0.002	0.002	0.000	0.000	0.000	0.000
84	A	141	SER	0	-0.091	-0.056	18.293	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	142	HIS	0	0.039	0.004	17.385	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	143	VAL	0	-0.019	-0.011	11.742	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	144	PRO	0	-0.024	-0.007	13.221	0.009	0.009	0.000	0.000	0.000	0.000
88	A	145	GLN	0	0.011	0.013	6.733	0.017	0.017	0.000	0.000	0.000	0.000
89	A	146	THR	0	-0.018	-0.015	10.040	-0.106	-0.106	0.000	0.000	0.000	0.000
90	A	147	SER	0	-0.029	-0.050	12.419	0.039	0.039	0.000	0.000	0.000	0.000
91	A	148	SER	0	-0.025	0.007	15.971	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	149	VAL	0	-0.033	-0.031	18.211	0.008	0.008	0.000	0.000	0.000	0.000
93	A	150	PHE	0	0.020	0.035	21.751	0.001	0.001	0.000	0.000	0.000	0.000
94	A	151	SER	0	-0.042	-0.015	24.849	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	152	ILE	0	0.005	-0.002	28.557	0.007	0.007	0.000	0.000	0.000	0.000
96	A	153	GLU	-1	-0.928	-0.960	31.615	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	154	VAL	0	-0.059	-0.028	34.971	0.004	0.004	0.000	0.000	0.000	0.000
98	A	155	TYR	0	0.018	-0.009	37.139	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	156	PRO	0	0.012	-0.026	41.109	0.001	0.001	0.000	0.000	0.000	0.000
100	A	157	GLU	-1	-0.830	-0.908	44.643	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	158	ASP	-1	-0.866	-0.909	44.635	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	159	HIS	0	-0.038	-0.041	44.953	0.002	0.002	0.000	0.000	0.000	0.000
103	A	160	ASN	0	-0.012	0.019	41.103	0.002	0.002	0.000	0.000	0.000	0.000
104	A	179	ALA	0	0.000	-0.017	50.185	0.000	0.000	0.000	0.000	0.000	0.000
105	A	180	CYS	0	-0.098	-0.028	52.033	0.000	0.000	0.000	0.000	0.000	0.000
106	A	181	ALA	0	0.063	0.038	55.239	0.000	0.000	0.000	0.000	0.000	0.000
107	A	182	ALA	0	0.089	0.039	56.373	0.000	0.000	0.000	0.000	0.000	0.000
108	A	183	ASP	-1	-0.952	-0.988	57.307	0.000	0.000	0.000	0.000	0.000	0.000
109	A	184	GLU	-1	-0.995	-1.004	59.409	0.005	0.005	0.000	0.000	0.000	0.000
110	A	185	PRO	0	-0.048	-0.034	58.533	0.000	0.000	0.000	0.000	0.000	0.000
111	A	186	VAL	0	0.024	0.018	54.139	0.001	0.001	0.000	0.000	0.000	0.000
112	A	187	THR	0	-0.009	-0.006	57.450	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	188	VAL	0	-0.035	-0.023	54.535	0.001	0.001	0.000	0.000	0.000	0.000
114	A	189	LEU	0	0.038	0.025	55.915	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	190	THR	0	-0.026	-0.033	55.233	0.000	0.000	0.000	0.000	0.000	0.000
116	A	191	VAL	0	0.018	0.003	54.404	0.000	0.000	0.000	0.000	0.000	0.000
117	A	192	ILE	0	-0.031	-0.012	54.868	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	193	LEU	0	0.010	-0.001	51.351	0.001	0.001	0.000	0.000	0.000	0.000
119	A	194	ASP	-1	-0.791	-0.874	55.042	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	195	ALA	0	0.029	0.000	50.392	0.000	0.000	0.000	0.000	0.000	0.000
121	A	196	ASP	-1	-0.783	-0.885	49.533	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	197	LEU	0	0.038	0.011	45.642	0.000	0.000	0.000	0.000	0.000	0.000
123	A	198	THR	0	-0.070	-0.050	44.817	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	199	LYS	1	0.812	0.920	44.800	0.009	0.009	0.000	0.000	0.000	0.000
125	A	200	MET	0	-0.054	-0.007	44.039	0.001	0.001	0.000	0.000	0.000	0.000
126	A	201	THR	0	0.006	-0.010	38.627	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	202	PRO	0	0.072	0.025	35.991	0.002	0.002	0.000	0.000	0.000	0.000
128	A	203	LYS	1	0.934	0.985	35.703	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	204	GLN	0	0.035	0.020	38.490	0.001	0.001	0.000	0.000	0.000	0.000
130	A	205	ARG	1	0.877	0.952	40.263	0.011	0.011	0.000	0.000	0.000	0.000
131	A	206	ILE	0	-0.008	0.002	37.630	0.001	0.001	0.000	0.000	0.000	0.000
132	A	207	ASP	-1	-0.872	-0.937	41.051	0.011	0.011	0.000	0.000	0.000	0.000
133	A	208	LEU	0	0.007	0.012	42.842	0.001	0.001	0.000	0.000	0.000	0.000
134	A	209	LEU	0	0.022	-0.001	42.742	0.001	0.001	0.000	0.000	0.000	0.000
135	A	210	ASN	0	-0.007	-0.019	42.447	0.002	0.002	0.000	0.000	0.000	0.000
136	A	211	ARG	1	0.811	0.900	44.542	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	212	MET	0	0.013	0.014	47.733	0.000	0.000	0.000	0.000	0.000	0.000
138	A	213	GLN	0	0.034	0.021	43.806	0.000	0.000	0.000	0.000	0.000	0.000
139	A	214	SER	0	-0.041	-0.009	49.035	0.000	0.000	0.000	0.000	0.000	0.000
140	A	215	PHE	0	-0.008	-0.006	51.636	0.000	0.000	0.000	0.000	0.000	0.000
141	A	216	SER	0	0.011	-0.022	50.054	0.000	0.000	0.000	0.000	0.000	0.000
142	A	217	GLU	-1	-0.970	-0.977	51.222	0.014	0.014	0.000	0.000	0.000	0.000
143	A	218	VAL	0	-0.067	-0.023	47.879	0.001	0.001	0.000	0.000	0.000	0.000
144	A	219	GLU	-1	-0.899	-0.968	42.903	0.022	0.022	0.000	0.000	0.000	0.000
145	A	220	LEU	0	0.024	0.008	40.815	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	221	HIS	0	-0.018	0.002	40.108	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	222	ASN	0	-0.061	-0.011	42.097	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	223	MET	0	-0.070	0.015	45.417	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	224	LYS	1	0.779	0.878	45.666	0.002	0.002	0.000	0.000	0.000	0.000
150	A	225	LEU	0	-0.022	-0.025	45.360	0.000	0.000	0.000	0.000	0.000	0.000
151	A	226	VAL	0	0.035	0.014	46.419	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	227	PRO	0	0.005	-0.003	47.659	0.001	0.001	0.000	0.000	0.000	0.000
153	A	228	VAL	0	0.000	0.037	50.723	0.000	0.000	0.000	0.000	0.000	0.000
154	A	229	VAL	0	0.042	0.016	53.172	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	230	ASN	0	-0.084	-0.052	55.664	0.001	0.001	0.000	0.000	0.000	0.000
156	A	231	ASN	0	0.033	0.013	58.058	0.000	0.000	0.000	0.000	0.000	0.000
157	A	232	ARG	1	0.960	0.998	59.234	0.006	0.006	0.000	0.000	0.000	0.000
158	A	233	LEU	0	0.009	0.004	58.421	0.000	0.000	0.000	0.000	0.000	0.000
159	A	234	PHE	0	0.019	-0.005	60.861	0.001	0.001	0.000	0.000	0.000	0.000
160	A	235	ASP	-1	-0.792	-0.844	61.094	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	236	MET	0	-0.020	-0.027	63.104	0.001	0.001	0.000	0.000	0.000	0.000
162	A	237	SER	0	-0.103	-0.080	63.663	0.000	0.000	0.000	0.000	0.000	0.000
163	A	238	ALA	0	-0.028	-0.017	63.440	0.000	0.000	0.000	0.000	0.000	0.000
164	A	239	PHE	0	-0.015	-0.002	63.604	0.000	0.000	0.000	0.000	0.000	0.000
165	A	240	MET	0	-0.009	0.002	64.866	0.000	0.000	0.000	0.000	0.000	0.000
166	A	241	ALA	0	0.032	0.010	64.239	0.000	0.000	0.000	0.000	0.000	0.000
167	A	242	GLY	0	0.002	0.001	64.269	0.000	0.000	0.000	0.000	0.000	0.000
168	A	243	PRO	0	-0.048	-0.015	64.180	0.000	0.000	0.000	0.000	0.000	0.000
169	A	244	GLY	0	0.040	0.028	61.698	0.001	0.001	0.000	0.000	0.000	0.000
170	A	245	ASN	0	0.074	0.027	59.508	0.000	0.000	0.000	0.000	0.000	0.000
171	A	246	ALA	0	-0.059	-0.025	60.348	0.000	0.000	0.000	0.000	0.000	0.000
172	A	247	LYS	1	0.943	0.960	62.457	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	248	LYS	1	0.911	0.946	63.336	0.003	0.003	0.000	0.000	0.000	0.000
174	A	249	VAL	0	0.004	0.017	58.807	0.000	0.000	0.000	0.000	0.000	0.000
175	A	250	VAL	0	-0.065	-0.041	57.083	0.000	0.000	0.000	0.000	0.000	0.000
176	A	251	GLU	-1	-0.886	-0.942	53.119	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	252	ASN	0	-0.068	-0.044	52.585	0.000	0.000	0.000	0.000	0.000	0.000
178	A	253	GLY	0	0.013	0.013	54.053	0.000	0.000	0.000	0.000	0.000	0.000
179	A	254	ALA	0	-0.047	-0.036	50.480	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	255	LEU	0	-0.028	-0.020	51.727	0.001	0.001	0.000	0.000	0.000	0.000
181	A	256	LEU	0	0.038	0.022	48.870	0.000	0.000	0.000	0.000	0.000	0.000
182	A	257	SER	0	-0.050	-0.018	50.808	0.000	0.000	0.000	0.000	0.000	0.000
183	A	258	TRP	0	0.089	0.034	50.480	0.000	0.000	0.000	0.000	0.000	0.000
184	A	259	LYS	1	0.923	0.971	51.619	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	260	LEU	0	-0.001	0.001	53.549	0.001	0.001	0.000	0.000	0.000	0.000
186	A	261	GLY	0	0.015	-0.004	56.423	0.001	0.001	0.000	0.000	0.000	0.000
187	A	263	SER	0	0.006	0.004	59.044	0.000	0.000	0.000	0.000	0.000	0.000
188	A	264	LEU	0	0.004	0.010	60.097	0.000	0.000	0.000	0.000	0.000	0.000
189	A	265	ASN	0	-0.013	0.003	63.602	0.000	0.000	0.000	0.000	0.000	0.000
190	A	266	GLN	0	0.064	-0.009	66.111	0.000	0.000	0.000	0.000	0.000	0.000
191	A	267	ASN	0	-0.040	-0.029	67.815	0.000	0.000	0.000	0.000	0.000	0.000
192	A	268	SER	0	-0.014	0.017	64.594	0.000	0.000	0.000	0.000	0.000	0.000
193	A	269	VAL	0	-0.044	-0.010	61.839	0.000	0.000	0.000	0.000	0.000	0.000
194	A	270	PRO	0	0.036	0.030	58.940	0.000	0.000	0.000	0.000	0.000	0.000
195	A	271	ASP	-1	-0.791	-0.891	62.088	0.009	0.009	0.000	0.000	0.000	0.000
196	A	272	ILE	0	0.047	0.027	59.840	0.000	0.000	0.000	0.000	0.000	0.000
197	A	273	ARG	1	0.918	0.929	61.660	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	274	GLY	0	0.004	0.010	59.458	0.000	0.000	0.000	0.000	0.000	0.000
199	A	275	VAL	0	-0.010	-0.005	56.770	0.000	0.000	0.000	0.000	0.000	0.000
200	A	276	GLU	-1	-0.908	-0.986	59.269	0.005	0.005	0.000	0.000	0.000	0.000
201	A	277	THR	0	0.001	0.008	62.710	0.000	0.000	0.000	0.000	0.000	0.000
202	A	278	PRO	0	0.031	0.002	58.750	0.000	0.000	0.000	0.000	0.000	0.000
203	A	279	ALA	0	0.002	0.007	59.800	0.000	0.000	0.000	0.000	0.000	0.000
204	A	280	ARG	1	0.860	0.951	60.707	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	281	GLU	-1	-0.975	-0.992	63.300	0.007	0.007	0.000	0.000	0.000	0.000
206	A	282	GLY	0	-0.025	0.000	60.750	0.000	0.000	0.000	0.000	0.000	0.000
207	A	283	ALA	0	0.017	0.010	58.812	0.000	0.000	0.000	0.000	0.000	0.000
208	A	284	MET	0	0.000	0.014	55.362	0.000	0.000	0.000	0.000	0.000	0.000
209	A	285	SER	0	-0.059	-0.026	54.778	0.000	0.000	0.000	0.000	0.000	0.000
210	A	286	ALA	0	-0.020	-0.014	54.478	0.000	0.000	0.000	0.000	0.000	0.000
211	A	287	GLN	0	-0.060	-0.028	50.756	0.000	0.000	0.000	0.000	0.000	0.000
212	A	288	LEU	0	-0.013	-0.029	50.254	0.000	0.000	0.000	0.000	0.000	0.000
213	A	289	GLY	0	0.008	0.017	49.634	0.000	0.000	0.000	0.000	0.000	0.000
214	A	290	TYR	0	-0.014	-0.019	47.246	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	291	PRO	0	-0.027	-0.001	53.370	0.001	0.001	0.000	0.000	0.000	0.000
216	A	292	VAL	0	0.039	0.019	56.294	0.000	0.000	0.000	0.000	0.000	0.000
217	A	293	VAL	0	-0.021	-0.031	58.168	0.000	0.000	0.000	0.000	0.000	0.000
218	A	294	GLY	0	-0.001	0.001	59.793	0.000	0.000	0.000	0.000	0.000	0.000
219	A	295	TRP	0	0.006	0.035	59.476	0.000	0.000	0.000	0.000	0.000	0.000
220	A	296	HIS	0	0.030	-0.003	59.216	0.000	0.000	0.000	0.000	0.000	0.000
221	A	297	ILE	0	0.014	0.010	59.914	0.000	0.000	0.000	0.000	0.000	0.000
222	A	298	ALA	0	0.013	0.004	60.411	0.000	0.000	0.000	0.000	0.000	0.000
223	A	299	ASN	0	0.040	0.038	59.978	0.001	0.001	0.000	0.000	0.000	0.000
224	A	300	LYS	1	0.849	0.920	56.882	0.000	0.000	0.000	0.000	0.000	0.000
225	A	301	LYS	1	0.980	0.986	58.939	0.002	0.002	0.000	0.000	0.000	0.000
226	A	302	PRO	0	-0.006	0.010	55.394	0.000	0.000	0.000	0.000	0.000	0.000
227	A	303	THR	0	0.019	0.015	50.818	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:58:ALA)