FMO DATABASE

FMODB ID: 3Q2ZL

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	OptHSide
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	-2438416.845565
FMO2-HF: Nuclear repulsion	2352494.741727
FMO2-HF: Total energy	-85922.103838
FMO2-MP2: Total energy	-86171.908183

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.
0.472	1.822	-0.014	-0.54	-0.795	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 : -0.021 / q_NPA : -0.023

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	0.005	0.015	3.815	-0.042	1.308	-0.014	-0.540	-0.795	0.001
4	A	61	THR	0	0.025	0.010	5.963	0.265	0.265	0.000	0.000	0.000	0.000
5	A	62	VAL	0	-0.017	-0.009	9.285	-0.057	-0.057	0.000	0.000	0.000	0.000
6	A	63	VAL	0	0.027	0.016	12.617	0.054	0.054	0.000	0.000	0.000	0.000
7	A	64	GLY	0	0.003	0.025	15.765	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	65	ILE	0	-0.022	-0.018	19.254	0.020	0.020	0.000	0.000	0.000	0.000
9	A	66	PRO	0	-0.006	0.002	22.265	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	67	ASP	-1	-0.795	-0.878	25.748	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	68	GLY	0	-0.031	-0.017	28.353	0.007	0.007	0.000	0.000	0.000	0.000
12	A	69	THR	0	-0.018	-0.012	31.048	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	70	ALA	0	0.021	0.001	34.787	0.003	0.003	0.000	0.000	0.000	0.000
14	A	71	VAL	0	0.017	0.021	37.275	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	72	VAL	0	-0.003	0.006	41.022	0.001	0.001	0.000	0.000	0.000	0.000
16	A	73	GLY	0	-0.013	-0.008	43.094	0.001	0.001	0.000	0.000	0.000	0.000
17	A	74	ARG	1	0.824	0.900	41.778	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	75	SER	0	0.012	-0.003	39.286	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	76	PHE	0	0.001	0.002	31.019	0.001	0.001	0.000	0.000	0.000	0.000
20	A	77	ARG	1	0.914	0.937	32.982	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	78	VAL	0	-0.010	0.004	28.189	0.002	0.002	0.000	0.000	0.000	0.000
22	A	79	SER	0	0.011	0.021	26.418	0.001	0.001	0.000	0.000	0.000	0.000
23	A	80	ILE	0	-0.012	-0.008	21.529	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	81	PRO	0	0.039	0.019	19.579	0.006	0.006	0.000	0.000	0.000	0.000
25	A	82	THR	0	0.007	-0.047	18.567	0.008	0.008	0.000	0.000	0.000	0.000
26	A	83	ASP	-1	-0.912	-0.943	17.085	0.131	0.131	0.000	0.000	0.000	0.000
27	A	84	LEU	0	-0.067	-0.027	14.857	0.032	0.032	0.000	0.000	0.000	0.000
28	A	85	ILE	0	-0.063	-0.023	13.361	0.003	0.003	0.000	0.000	0.000	0.000
29	A	86	ALA	0	-0.011	-0.009	12.975	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	87	SER	0	-0.021	-0.033	10.917	0.067	0.067	0.000	0.000	0.000	0.000
31	A	88	SER	0	0.010	-0.017	13.098	-0.036	-0.036	0.000	0.000	0.000	0.000
32	A	89	GLY	0	-0.043	-0.012	13.883	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	90	GLU	-1	-0.909	-0.929	10.568	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	91	ILE	0	-0.035	-0.021	14.843	0.010	0.010	0.000	0.000	0.000	0.000
35	A	92	ILE	0	0.037	0.025	17.280	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	93	LYS	1	0.861	0.932	19.281	0.056	0.056	0.000	0.000	0.000	0.000
37	A	94	VAL	0	0.021	0.015	21.234	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	95	SER	0	-0.062	-0.039	23.923	0.004	0.004	0.000	0.000	0.000	0.000
39	A	96	ALA	0	0.029	0.030	25.692	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	97	ALA	0	0.028	-0.007	24.344	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	98	GLY	0	-0.025	-0.007	24.016	0.002	0.002	0.000	0.000	0.000	0.000
42	A	99	LYS	1	0.900	0.951	25.427	0.068	0.068	0.000	0.000	0.000	0.000
43	A	100	GLU	-1	-0.893	-0.938	25.846	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	101	ALA	0	-0.009	-0.007	27.297	0.005	0.005	0.000	0.000	0.000	0.000
45	A	102	LEU	0	0.038	0.014	27.906	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	103	PRO	0	0.005	0.013	30.235	0.000	0.000	0.000	0.000	0.000	0.000
47	A	104	SER	0	0.018	0.009	33.342	0.002	0.002	0.000	0.000	0.000	0.000
48	A	105	TRP	0	-0.053	-0.028	34.230	0.004	0.004	0.000	0.000	0.000	0.000
49	A	106	LEU	0	-0.013	-0.007	30.631	0.003	0.003	0.000	0.000	0.000	0.000
50	A	107	HIS	0	0.001	-0.003	32.317	0.001	0.001	0.000	0.000	0.000	0.000
51	A	108	TRP	0	0.049	0.020	23.196	0.000	0.000	0.000	0.000	0.000	0.000
52	A	109	ASP	-1	-0.862	-0.895	28.950	0.021	0.021	0.000	0.000	0.000	0.000
53	A	110	PRO	0	-0.039	-0.045	25.107	0.005	0.005	0.000	0.000	0.000	0.000
54	A	111	HIS	0	0.015	0.009	24.889	0.010	0.010	0.000	0.000	0.000	0.000
55	A	112	SER	0	-0.072	-0.046	26.994	0.007	0.007	0.000	0.000	0.000	0.000
56	A	113	HIS	0	0.051	0.045	22.549	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	114	ILE	0	-0.018	-0.013	25.805	0.000	0.000	0.000	0.000	0.000	0.000
58	A	115	LEU	0	-0.016	0.003	27.172	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	116	GLU	-1	-0.788	-0.896	29.447	0.014	0.014	0.000	0.000	0.000	0.000
60	A	117	GLY	0	0.024	-0.007	33.242	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	118	LEU	0	-0.041	0.003	36.159	0.002	0.002	0.000	0.000	0.000	0.000
62	A	119	PRO	0	0.008	0.025	38.355	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	120	LEU	0	0.031	0.004	40.158	0.002	0.002	0.000	0.000	0.000	0.000
64	A	121	ASP	-1	-0.772	-0.883	42.555	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	122	THR	0	-0.007	-0.019	42.634	0.000	0.000	0.000	0.000	0.000	0.000
66	A	123	ASP	-1	-0.856	-0.920	38.343	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	124	LYS	1	0.807	0.895	38.572	0.016	0.016	0.000	0.000	0.000	0.000
68	A	125	GLY	0	0.021	0.019	37.820	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	126	VAL	0	0.012	0.017	31.584	0.002	0.002	0.000	0.000	0.000	0.000
70	A	127	HIS	0	-0.049	-0.021	31.617	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	128	TYR	0	0.043	0.015	26.457	0.001	0.001	0.000	0.000	0.000	0.000
72	A	129	ILE	0	-0.031	-0.012	25.025	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	130	SER	0	-0.013	-0.008	21.147	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	131	VAL	0	0.024	0.003	18.840	0.007	0.007	0.000	0.000	0.000	0.000
75	A	132	SER	0	-0.038	-0.019	16.688	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	133	ALA	0	0.054	0.045	13.110	0.027	0.027	0.000	0.000	0.000	0.000
77	A	134	ALA	0	0.003	-0.008	13.806	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	135	ARG	1	1.002	1.014	9.643	0.231	0.231	0.000	0.000	0.000	0.000
79	A	136	LEU	0	0.015	0.014	13.948	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	137	GLY	0	0.004	0.012	15.573	0.003	0.003	0.000	0.000	0.000	0.000
81	A	138	ALA	0	-0.015	-0.013	16.489	0.012	0.012	0.000	0.000	0.000	0.000
82	A	139	ASN	0	-0.001	0.000	18.755	0.008	0.008	0.000	0.000	0.000	0.000
83	A	140	GLY	0	0.018	0.012	20.010	0.003	0.003	0.000	0.000	0.000	0.000
84	A	141	SER	0	-0.073	-0.039	18.231	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	142	HIS	0	0.046	0.008	17.373	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	143	VAL	0	-0.025	-0.013	11.656	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	144	PRO	0	0.000	-0.002	13.301	0.006	0.006	0.000	0.000	0.000	0.000
88	A	145	GLN	0	-0.011	0.000	7.289	0.009	0.009	0.000	0.000	0.000	0.000
89	A	146	THR	0	0.001	-0.003	10.052	-0.102	-0.102	0.000	0.000	0.000	0.000
90	A	147	SER	0	-0.032	-0.045	12.484	0.031	0.031	0.000	0.000	0.000	0.000
91	A	148	SER	0	-0.022	-0.004	16.044	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	149	VAL	0	-0.038	-0.038	18.223	0.007	0.007	0.000	0.000	0.000	0.000
93	A	150	PHE	0	0.002	0.024	21.801	0.002	0.002	0.000	0.000	0.000	0.000
94	A	151	SER	0	-0.070	-0.057	24.859	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	152	ILE	0	0.011	-0.002	28.567	0.006	0.006	0.000	0.000	0.000	0.000
96	A	153	GLU	-1	-0.874	-0.908	31.624	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	154	VAL	0	-0.073	-0.032	34.980	0.004	0.004	0.000	0.000	0.000	0.000
98	A	155	TYR	0	-0.029	-0.056	37.156	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	156	PRO	0	0.015	-0.025	41.117	0.001	0.001	0.000	0.000	0.000	0.000
100	A	157	GLU	-1	-0.851	-0.925	44.652	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	158	ASP	-1	-0.874	-0.908	44.697	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	159	HIS	0	-0.038	-0.038	45.001	0.002	0.002	0.000	0.000	0.000	0.000
103	A	160	ASN	0	-0.010	0.017	41.171	0.002	0.002	0.000	0.000	0.000	0.000
104	A	179	ALA	0	-0.011	-0.019	50.154	0.000	0.000	0.000	0.000	0.000	0.000
105	A	180	CYS	0	-0.087	-0.027	52.026	0.000	0.000	0.000	0.000	0.000	0.000
106	A	181	ALA	0	0.059	0.040	55.234	0.000	0.000	0.000	0.000	0.000	0.000
107	A	182	ALA	0	0.081	0.036	56.379	0.000	0.000	0.000	0.000	0.000	0.000
108	A	183	ASP	-1	-0.894	-0.963	57.303	0.000	0.000	0.000	0.000	0.000	0.000
109	A	184	GLU	-1	-0.985	-1.001	59.293	0.005	0.005	0.000	0.000	0.000	0.000
110	A	185	PRO	0	-0.029	-0.015	58.530	0.000	0.000	0.000	0.000	0.000	0.000
111	A	186	VAL	0	0.020	0.009	54.107	0.001	0.001	0.000	0.000	0.000	0.000
112	A	187	THR	0	-0.010	-0.011	57.448	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	188	VAL	0	-0.034	-0.025	54.313	0.001	0.001	0.000	0.000	0.000	0.000
114	A	189	LEU	0	0.038	0.031	55.921	0.000	0.000	0.000	0.000	0.000	0.000
115	A	190	THR	0	-0.034	-0.038	55.114	0.000	0.000	0.000	0.000	0.000	0.000
116	A	191	VAL	0	0.021	0.004	54.458	0.000	0.000	0.000	0.000	0.000	0.000
117	A	192	ILE	0	-0.024	-0.008	54.875	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	193	LEU	0	0.010	0.005	51.461	0.001	0.001	0.000	0.000	0.000	0.000
119	A	194	ASP	-1	-0.794	-0.890	55.054	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	195	ALA	0	0.015	-0.004	50.429	0.000	0.000	0.000	0.000	0.000	0.000
121	A	196	ASP	-1	-0.780	-0.879	49.357	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	197	LEU	0	0.036	0.008	45.637	0.000	0.000	0.000	0.000	0.000	0.000
123	A	198	THR	0	-0.077	-0.057	44.832	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	199	LYS	1	0.783	0.890	44.830	0.009	0.009	0.000	0.000	0.000	0.000
125	A	200	MET	0	-0.073	-0.014	44.076	0.001	0.001	0.000	0.000	0.000	0.000
126	A	201	THR	0	0.017	-0.018	38.626	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	202	PRO	0	0.062	0.017	36.165	0.002	0.002	0.000	0.000	0.000	0.000
128	A	203	LYS	1	0.864	0.928	34.724	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	204	GLN	0	0.051	0.041	38.500	0.001	0.001	0.000	0.000	0.000	0.000
130	A	205	ARG	1	0.854	0.936	40.324	0.011	0.011	0.000	0.000	0.000	0.000
131	A	206	ILE	0	-0.003	0.004	37.674	0.001	0.001	0.000	0.000	0.000	0.000
132	A	207	ASP	-1	-0.813	-0.906	41.056	0.011	0.011	0.000	0.000	0.000	0.000
133	A	208	LEU	0	-0.019	0.002	42.847	0.001	0.001	0.000	0.000	0.000	0.000
134	A	209	LEU	0	0.026	0.002	42.884	0.001	0.001	0.000	0.000	0.000	0.000
135	A	210	ASN	0	-0.029	-0.023	42.414	0.002	0.002	0.000	0.000	0.000	0.000
136	A	211	ARG	1	0.789	0.887	44.543	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	212	MET	0	-0.003	0.002	47.735	0.000	0.000	0.000	0.000	0.000	0.000
138	A	213	GLN	0	0.016	0.011	43.761	0.001	0.001	0.000	0.000	0.000	0.000
139	A	214	SER	0	-0.032	-0.003	49.033	0.000	0.000	0.000	0.000	0.000	0.000
140	A	215	PHE	0	-0.011	-0.009	51.633	0.000	0.000	0.000	0.000	0.000	0.000
141	A	216	SER	0	0.005	-0.036	50.030	0.000	0.000	0.000	0.000	0.000	0.000
142	A	217	GLU	-1	-0.982	-0.980	51.169	0.014	0.014	0.000	0.000	0.000	0.000
143	A	218	VAL	0	-0.053	-0.023	48.006	0.001	0.001	0.000	0.000	0.000	0.000
144	A	219	GLU	-1	-0.853	-0.938	43.180	0.020	0.020	0.000	0.000	0.000	0.000
145	A	220	LEU	0	0.033	0.013	40.459	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	221	HIS	0	-0.041	-0.011	40.045	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	222	ASN	0	-0.078	-0.039	42.095	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	223	MET	0	-0.050	0.035	45.415	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	224	LYS	1	0.821	0.906	45.668	0.001	0.001	0.000	0.000	0.000	0.000
150	A	225	LEU	0	-0.029	-0.031	45.116	0.000	0.000	0.000	0.000	0.000	0.000
151	A	226	VAL	0	0.029	0.015	46.427	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	227	PRO	0	0.009	0.002	47.696	0.001	0.001	0.000	0.000	0.000	0.000
153	A	228	VAL	0	-0.013	0.024	50.735	0.000	0.000	0.000	0.000	0.000	0.000
154	A	229	VAL	0	0.040	0.013	53.034	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	230	ASN	0	-0.063	-0.045	55.678	0.001	0.001	0.000	0.000	0.000	0.000
156	A	231	ASN	0	0.018	0.008	58.069	0.000	0.000	0.000	0.000	0.000	0.000
157	A	232	ARG	1	0.962	1.000	59.240	0.006	0.006	0.000	0.000	0.000	0.000
158	A	233	LEU	0	0.008	0.003	58.447	0.000	0.000	0.000	0.000	0.000	0.000
159	A	234	PHE	0	0.023	0.001	60.872	0.001	0.001	0.000	0.000	0.000	0.000
160	A	235	ASP	-1	-0.771	-0.839	61.065	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	236	MET	0	-0.020	-0.017	63.111	0.000	0.000	0.000	0.000	0.000	0.000
162	A	237	SER	0	-0.088	-0.068	63.704	0.000	0.000	0.000	0.000	0.000	0.000
163	A	238	ALA	0	-0.042	-0.019	63.489	0.000	0.000	0.000	0.000	0.000	0.000
164	A	239	PHE	0	-0.007	0.001	63.751	0.000	0.000	0.000	0.000	0.000	0.000
165	A	240	MET	0	-0.008	0.002	64.972	0.000	0.000	0.000	0.000	0.000	0.000
166	A	241	ALA	0	0.029	0.011	64.242	0.000	0.000	0.000	0.000	0.000	0.000
167	A	242	GLY	0	0.002	0.011	64.273	0.000	0.000	0.000	0.000	0.000	0.000
168	A	243	PRO	0	-0.041	-0.010	64.185	0.000	0.000	0.000	0.000	0.000	0.000
169	A	244	GLY	0	0.036	0.023	61.709	0.001	0.001	0.000	0.000	0.000	0.000
170	A	245	ASN	0	0.078	0.029	59.635	0.000	0.000	0.000	0.000	0.000	0.000
171	A	246	ALA	0	-0.042	-0.014	60.364	0.000	0.000	0.000	0.000	0.000	0.000
172	A	247	LYS	1	0.920	0.948	62.468	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	248	LYS	1	0.901	0.942	63.494	0.003	0.003	0.000	0.000	0.000	0.000
174	A	249	VAL	0	0.010	0.020	58.831	0.000	0.000	0.000	0.000	0.000	0.000
175	A	250	VAL	0	-0.050	-0.035	57.432	0.000	0.000	0.000	0.000	0.000	0.000
176	A	251	GLU	-1	-0.825	-0.898	53.102	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	252	ASN	0	-0.088	-0.042	53.126	0.000	0.000	0.000	0.000	0.000	0.000
178	A	253	GLY	0	0.012	0.013	54.071	0.000	0.000	0.000	0.000	0.000	0.000
179	A	254	ALA	0	-0.049	-0.040	50.462	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	255	LEU	0	-0.018	-0.012	51.729	0.001	0.001	0.000	0.000	0.000	0.000
181	A	256	LEU	0	0.029	0.018	48.921	0.000	0.000	0.000	0.000	0.000	0.000
182	A	257	SER	0	-0.026	-0.015	50.816	0.000	0.000	0.000	0.000	0.000	0.000
183	A	258	TRP	0	0.087	0.038	50.482	0.000	0.000	0.000	0.000	0.000	0.000
184	A	259	LYS	1	0.908	0.963	51.617	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	260	LEU	0	0.006	0.006	53.547	0.001	0.001	0.000	0.000	0.000	0.000
186	A	261	GLY	0	0.015	-0.009	56.419	0.001	0.001	0.000	0.000	0.000	0.000
187	A	263	SER	0	0.013	0.009	59.039	0.000	0.000	0.000	0.000	0.000	0.000
188	A	264	LEU	0	-0.012	0.002	60.089	0.000	0.000	0.000	0.000	0.000	0.000
189	A	265	ASN	0	0.021	0.003	63.598	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	266	GLN	0	0.038	-0.010	66.108	0.000	0.000	0.000	0.000	0.000	0.000
191	A	267	ASN	0	-0.044	-0.021	67.811	0.000	0.000	0.000	0.000	0.000	0.000
192	A	268	SER	0	-0.007	0.010	64.336	0.000	0.000	0.000	0.000	0.000	0.000
193	A	269	VAL	0	-0.038	-0.004	62.091	0.000	0.000	0.000	0.000	0.000	0.000
194	A	270	PRO	0	0.047	0.033	58.920	0.000	0.000	0.000	0.000	0.000	0.000
195	A	271	ASP	-1	-0.795	-0.885	62.082	0.008	0.008	0.000	0.000	0.000	0.000
196	A	272	ILE	0	0.045	0.023	59.704	0.000	0.000	0.000	0.000	0.000	0.000
197	A	273	ARG	1	0.905	0.918	61.657	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	274	GLY	0	0.003	0.011	59.455	0.000	0.000	0.000	0.000	0.000	0.000
199	A	275	VAL	0	-0.013	-0.010	56.888	0.000	0.000	0.000	0.000	0.000	0.000
200	A	276	GLU	-1	-0.850	-0.921	59.268	0.005	0.005	0.000	0.000	0.000	0.000
201	A	277	THR	0	-0.001	-0.009	62.711	0.000	0.000	0.000	0.000	0.000	0.000
202	A	278	PRO	0	0.050	0.018	58.786	0.000	0.000	0.000	0.000	0.000	0.000
203	A	279	ALA	0	-0.010	0.001	59.811	0.000	0.000	0.000	0.000	0.000	0.000
204	A	280	ARG	1	0.792	0.892	60.710	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	281	GLU	-1	-0.955	-0.981	63.162	0.006	0.006	0.000	0.000	0.000	0.000
206	A	282	GLY	0	-0.034	-0.005	60.754	0.000	0.000	0.000	0.000	0.000	0.000
207	A	283	ALA	0	0.007	0.004	58.811	0.000	0.000	0.000	0.000	0.000	0.000
208	A	284	MET	0	0.003	0.012	55.295	0.000	0.000	0.000	0.000	0.000	0.000
209	A	285	SER	0	-0.004	-0.004	54.782	0.000	0.000	0.000	0.000	0.000	0.000
210	A	286	ALA	0	-0.065	-0.031	54.485	0.000	0.000	0.000	0.000	0.000	0.000
211	A	287	GLN	0	-0.045	-0.021	50.730	0.000	0.000	0.000	0.000	0.000	0.000
212	A	288	LEU	0	-0.010	-0.020	50.270	0.000	0.000	0.000	0.000	0.000	0.000
213	A	289	GLY	0	0.001	0.010	49.641	0.000	0.000	0.000	0.000	0.000	0.000
214	A	290	TYR	0	-0.011	-0.016	46.783	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	291	PRO	0	-0.032	-0.006	53.379	0.001	0.001	0.000	0.000	0.000	0.000
216	A	292	VAL	0	0.032	0.016	56.275	0.000	0.000	0.000	0.000	0.000	0.000
217	A	293	VAL	0	-0.019	-0.032	58.176	0.000	0.000	0.000	0.000	0.000	0.000
218	A	294	GLY	0	0.002	0.006	59.800	0.000	0.000	0.000	0.000	0.000	0.000
219	A	295	TRP	0	0.001	0.023	59.482	0.000	0.000	0.000	0.000	0.000	0.000
220	A	296	HIS	0	0.031	0.001	59.299	0.000	0.000	0.000	0.000	0.000	0.000
221	A	297	ILE	0	0.002	0.004	59.916	0.000	0.000	0.000	0.000	0.000	0.000
222	A	298	ALA	0	0.020	0.009	60.412	0.000	0.000	0.000	0.000	0.000	0.000
223	A	299	ASN	0	0.010	0.019	59.979	0.001	0.001	0.000	0.000	0.000	0.000
224	A	300	LYS	1	0.832	0.900	57.035	0.000	0.000	0.000	0.000	0.000	0.000
225	A	301	LYS	1	0.920	0.959	58.940	0.001	0.001	0.000	0.000	0.000	0.000
226	A	302	PRO	0	-0.006	0.015	55.393	0.000	0.000	0.000	0.000	0.000	0.000
227	A	303	THR	0	0.022	0.011	50.884	-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)