FMO DATABASE

FMODB ID: LJ5G9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2440424.776966
FMO2-HF: Nuclear repulsion	2354502.063746
FMO2-HF: Total energy	-85922.71322
FMO2-MP2: Total energy	-86172.54874

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.
0.532	1.644	-0.007	-0.446	-0.659	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 : -0.010 / 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	-0.004	0.011	3.876	0.059	1.171	-0.007	-0.446	-0.659	0.001
4	A	61	THR	0	0.030	0.011	6.175	0.320	0.320	0.000	0.000	0.000	0.000
5	A	62	VAL	0	-0.024	-0.013	9.159	-0.122	-0.122	0.000	0.000	0.000	0.000
6	A	63	VAL	0	0.021	0.014	12.596	0.069	0.069	0.000	0.000	0.000	0.000
7	A	64	GLY	0	0.000	0.021	15.910	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	65	ILE	0	0.000	-0.014	19.487	0.018	0.018	0.000	0.000	0.000	0.000
9	A	66	PRO	0	-0.024	-0.003	22.369	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	67	ASP	-1	-0.818	-0.890	25.868	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	68	GLY	0	-0.007	-0.002	28.543	0.007	0.007	0.000	0.000	0.000	0.000
12	A	69	THR	0	-0.036	-0.017	31.412	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	70	ALA	0	0.016	0.002	35.113	0.003	0.003	0.000	0.000	0.000	0.000
14	A	71	VAL	0	0.031	0.018	37.465	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	72	VAL	0	-0.030	-0.005	41.243	0.000	0.000	0.000	0.000	0.000	0.000
16	A	73	GLY	0	0.005	-0.003	43.541	0.001	0.001	0.000	0.000	0.000	0.000
17	A	74	ARG	1	0.801	0.890	42.119	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	75	SER	0	-0.004	-0.007	39.306	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	76	PHE	0	0.015	0.005	30.886	0.002	0.002	0.000	0.000	0.000	0.000
20	A	77	ARG	1	0.879	0.903	33.033	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	78	VAL	0	0.005	0.021	28.202	0.003	0.003	0.000	0.000	0.000	0.000
22	A	79	SER	0	-0.011	-0.001	26.189	0.000	0.000	0.000	0.000	0.000	0.000
23	A	80	ILE	0	-0.011	-0.005	21.311	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	81	PRO	0	0.052	0.035	19.300	0.004	0.004	0.000	0.000	0.000	0.000
25	A	82	THR	0	0.023	-0.032	18.249	0.008	0.008	0.000	0.000	0.000	0.000
26	A	83	ASP	-1	-0.875	-0.934	16.846	0.091	0.091	0.000	0.000	0.000	0.000
27	A	84	LEU	0	-0.062	-0.030	14.597	0.042	0.042	0.000	0.000	0.000	0.000
28	A	85	ILE	0	-0.057	-0.018	13.399	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	86	ALA	0	-0.009	0.001	12.866	-0.061	-0.061	0.000	0.000	0.000	0.000
30	A	87	SER	0	-0.028	-0.036	10.557	0.066	0.066	0.000	0.000	0.000	0.000
31	A	88	SER	0	-0.014	-0.036	12.706	-0.030	-0.030	0.000	0.000	0.000	0.000
32	A	89	GLY	0	-0.024	0.003	13.694	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	90	GLU	-1	-0.887	-0.924	11.112	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	91	ILE	0	-0.017	-0.006	15.054	0.023	0.023	0.000	0.000	0.000	0.000
35	A	92	ILE	0	0.029	0.017	17.326	-0.022	-0.022	0.000	0.000	0.000	0.000
36	A	93	LYS	1	0.805	0.895	19.276	0.078	0.078	0.000	0.000	0.000	0.000
37	A	94	VAL	0	0.019	0.014	21.038	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	95	SER	0	-0.025	-0.019	23.834	0.002	0.002	0.000	0.000	0.000	0.000
39	A	96	ALA	0	0.045	0.021	26.075	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	97	ALA	0	0.013	0.003	25.016	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	98	GLY	0	-0.005	0.006	24.639	0.002	0.002	0.000	0.000	0.000	0.000
42	A	99	LYS	1	0.858	0.924	25.958	0.082	0.082	0.000	0.000	0.000	0.000
43	A	100	GLU	-1	-0.875	-0.924	26.441	-0.078	-0.078	0.000	0.000	0.000	0.000
44	A	101	ALA	0	0.011	0.012	27.792	0.003	0.003	0.000	0.000	0.000	0.000
45	A	102	LEU	0	0.034	0.008	28.146	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	103	PRO	0	0.012	0.012	30.709	0.000	0.000	0.000	0.000	0.000	0.000
47	A	104	SER	0	-0.003	-0.012	33.894	0.001	0.001	0.000	0.000	0.000	0.000
48	A	105	TRP	0	-0.057	-0.033	34.203	0.004	0.004	0.000	0.000	0.000	0.000
49	A	106	LEU	0	-0.007	0.001	30.820	0.003	0.003	0.000	0.000	0.000	0.000
50	A	107	HIS	0	-0.001	-0.004	32.392	0.001	0.001	0.000	0.000	0.000	0.000
51	A	108	TRP	0	0.041	0.011	23.334	0.001	0.001	0.000	0.000	0.000	0.000
52	A	109	ASP	-1	-0.825	-0.880	28.784	0.009	0.009	0.000	0.000	0.000	0.000
53	A	110	PRO	0	-0.060	-0.049	24.699	0.004	0.004	0.000	0.000	0.000	0.000
54	A	111	HIS	0	-0.007	0.003	24.869	0.009	0.009	0.000	0.000	0.000	0.000
55	A	112	SER	0	-0.069	-0.053	27.382	0.007	0.007	0.000	0.000	0.000	0.000
56	A	113	HIS	0	0.025	0.029	21.788	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	114	ILE	0	-0.011	0.000	25.683	0.001	0.001	0.000	0.000	0.000	0.000
58	A	115	LEU	0	-0.018	-0.002	27.073	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	116	GLU	-1	-0.785	-0.885	29.354	0.009	0.009	0.000	0.000	0.000	0.000
60	A	117	GLY	0	0.020	-0.011	33.193	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	118	LEU	0	-0.026	0.013	36.199	0.003	0.003	0.000	0.000	0.000	0.000
62	A	119	PRO	0	0.022	0.029	38.542	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	120	LEU	0	0.016	-0.007	40.353	0.003	0.003	0.000	0.000	0.000	0.000
64	A	121	ASP	-1	-0.789	-0.896	42.889	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	122	THR	0	0.004	-0.010	43.040	0.000	0.000	0.000	0.000	0.000	0.000
66	A	123	ASP	-1	-0.816	-0.889	38.704	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	124	LYS	1	0.804	0.900	38.885	0.016	0.016	0.000	0.000	0.000	0.000
68	A	125	GLY	0	0.025	0.018	38.080	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	126	VAL	0	0.006	0.010	31.884	0.002	0.002	0.000	0.000	0.000	0.000
70	A	127	HIS	0	-0.030	-0.023	31.994	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	128	TYR	0	0.035	0.005	27.281	0.001	0.001	0.000	0.000	0.000	0.000
72	A	129	ILE	0	-0.046	-0.020	25.119	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	130	SER	0	-0.015	-0.001	21.711	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	131	VAL	0	0.038	0.010	18.911	0.007	0.007	0.000	0.000	0.000	0.000
75	A	132	SER	0	-0.029	-0.015	16.856	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	133	ALA	0	0.054	0.048	13.244	0.035	0.035	0.000	0.000	0.000	0.000
77	A	134	ALA	0	0.015	0.001	14.350	-0.057	-0.057	0.000	0.000	0.000	0.000
78	A	135	ARG	1	0.922	0.974	9.502	0.391	0.391	0.000	0.000	0.000	0.000
79	A	136	LEU	0	-0.005	0.005	14.082	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	137	GLY	0	0.008	0.010	15.045	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	138	ALA	0	-0.005	-0.020	16.340	0.019	0.019	0.000	0.000	0.000	0.000
82	A	139	ASN	0	-0.015	0.007	18.983	0.008	0.008	0.000	0.000	0.000	0.000
83	A	140	GLY	0	0.019	0.013	20.324	0.005	0.005	0.000	0.000	0.000	0.000
84	A	141	SER	0	-0.052	-0.030	18.372	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	142	HIS	0	0.058	0.010	17.430	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	143	VAL	0	-0.014	0.004	11.768	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	144	PRO	0	-0.005	0.000	13.732	0.003	0.003	0.000	0.000	0.000	0.000
88	A	145	GLN	0	-0.015	-0.002	7.507	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	146	THR	0	-0.001	-0.010	10.058	-0.116	-0.116	0.000	0.000	0.000	0.000
90	A	147	SER	0	-0.049	-0.050	12.567	0.039	0.039	0.000	0.000	0.000	0.000
91	A	148	SER	0	-0.013	-0.008	15.918	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	149	VAL	0	-0.039	-0.030	18.329	0.006	0.006	0.000	0.000	0.000	0.000
93	A	150	PHE	0	0.014	0.020	21.933	0.004	0.004	0.000	0.000	0.000	0.000
94	A	151	SER	0	-0.064	-0.053	25.015	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	152	ILE	0	0.013	0.002	28.781	0.007	0.007	0.000	0.000	0.000	0.000
96	A	153	GLU	-1	-0.877	-0.907	31.841	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	154	VAL	0	-0.064	-0.019	35.226	0.004	0.004	0.000	0.000	0.000	0.000
98	A	155	TYR	0	-0.001	-0.035	37.505	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	156	PRO	0	0.030	-0.020	41.331	0.000	0.000	0.000	0.000	0.000	0.000
100	A	157	GLU	-1	-0.814	-0.867	44.691	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	158	ASP	-1	-0.845	-0.917	44.816	0.000	0.000	0.000	0.000	0.000	0.000
102	A	159	HIS	0	-0.035	-0.041	45.666	0.001	0.001	0.000	0.000	0.000	0.000
103	A	160	ASN	0	-0.056	-0.019	41.355	0.003	0.003	0.000	0.000	0.000	0.000
104	A	179	ALA	0	0.035	0.016	50.385	0.000	0.000	0.000	0.000	0.000	0.000
105	A	180	CYS	0	-0.079	-0.019	52.134	0.000	0.000	0.000	0.000	0.000	0.000
106	A	181	ALA	0	0.054	0.022	55.362	0.000	0.000	0.000	0.000	0.000	0.000
107	A	182	ALA	0	0.009	-0.006	56.441	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	183	ASP	-1	-0.830	-0.905	57.435	0.001	0.001	0.000	0.000	0.000	0.000
109	A	184	GLU	-1	-0.914	-0.953	59.241	0.006	0.006	0.000	0.000	0.000	0.000
110	A	185	PRO	0	-0.041	-0.023	58.768	0.000	0.000	0.000	0.000	0.000	0.000
111	A	186	VAL	0	0.060	0.030	54.089	0.001	0.001	0.000	0.000	0.000	0.000
112	A	187	THR	0	-0.025	-0.018	57.383	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	188	VAL	0	-0.029	-0.021	54.481	0.001	0.001	0.000	0.000	0.000	0.000
114	A	189	LEU	0	0.028	0.028	56.112	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	190	THR	0	-0.027	-0.031	55.102	0.000	0.000	0.000	0.000	0.000	0.000
116	A	191	VAL	0	0.019	0.005	54.730	0.000	0.000	0.000	0.000	0.000	0.000
117	A	192	ILE	0	-0.021	0.000	55.119	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	193	LEU	0	-0.001	-0.005	51.805	0.001	0.001	0.000	0.000	0.000	0.000
119	A	194	ASP	-1	-0.793	-0.901	55.310	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	195	ALA	0	0.029	0.002	50.478	0.000	0.000	0.000	0.000	0.000	0.000
121	A	196	ASP	-1	-0.764	-0.854	49.428	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	197	LEU	0	0.018	0.003	45.775	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	198	THR	0	-0.056	-0.049	44.869	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	199	LYS	1	0.770	0.858	44.805	0.012	0.012	0.000	0.000	0.000	0.000
125	A	200	MET	0	-0.069	-0.006	44.425	0.001	0.001	0.000	0.000	0.000	0.000
126	A	201	THR	0	0.039	-0.010	38.790	0.000	0.000	0.000	0.000	0.000	0.000
127	A	202	PRO	0	0.042	0.018	36.390	0.002	0.002	0.000	0.000	0.000	0.000
128	A	203	LYS	1	0.873	0.929	34.354	0.000	0.000	0.000	0.000	0.000	0.000
129	A	204	GLN	0	0.044	0.044	38.663	0.001	0.001	0.000	0.000	0.000	0.000
130	A	205	ARG	1	0.792	0.901	40.245	0.016	0.016	0.000	0.000	0.000	0.000
131	A	206	ILE	0	0.020	0.015	37.653	0.001	0.001	0.000	0.000	0.000	0.000
132	A	207	ASP	-1	-0.797	-0.894	41.081	0.006	0.006	0.000	0.000	0.000	0.000
133	A	208	LEU	0	-0.024	-0.006	43.003	0.001	0.001	0.000	0.000	0.000	0.000
134	A	209	LEU	0	0.011	0.000	43.035	0.001	0.001	0.000	0.000	0.000	0.000
135	A	210	ASN	0	-0.051	-0.037	42.503	0.003	0.003	0.000	0.000	0.000	0.000
136	A	211	ARG	1	0.790	0.892	44.544	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	212	MET	0	0.020	0.020	47.901	0.000	0.000	0.000	0.000	0.000	0.000
138	A	213	GLN	0	0.023	0.011	43.916	0.001	0.001	0.000	0.000	0.000	0.000
139	A	214	SER	0	-0.034	-0.005	49.119	0.001	0.001	0.000	0.000	0.000	0.000
140	A	215	PHE	0	-0.016	-0.013	51.854	0.000	0.000	0.000	0.000	0.000	0.000
141	A	216	SER	0	-0.009	-0.052	50.098	0.000	0.000	0.000	0.000	0.000	0.000
142	A	217	GLU	-1	-0.980	-0.970	51.572	0.012	0.012	0.000	0.000	0.000	0.000
143	A	218	VAL	0	-0.051	-0.021	48.171	0.001	0.001	0.000	0.000	0.000	0.000
144	A	219	GLU	-1	-0.803	-0.914	43.362	0.018	0.018	0.000	0.000	0.000	0.000
145	A	220	LEU	0	-0.003	-0.013	40.444	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	221	HIS	0	-0.017	-0.002	40.265	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	222	ASN	0	-0.085	-0.042	42.352	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	223	MET	0	-0.079	0.023	45.751	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	224	LYS	1	0.813	0.903	45.844	0.002	0.002	0.000	0.000	0.000	0.000
150	A	225	LEU	0	-0.027	-0.020	45.282	0.000	0.000	0.000	0.000	0.000	0.000
151	A	226	VAL	0	0.031	0.025	46.529	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	227	PRO	0	0.007	-0.007	47.981	0.001	0.001	0.000	0.000	0.000	0.000
153	A	228	VAL	0	-0.028	0.012	51.011	0.001	0.001	0.000	0.000	0.000	0.000
154	A	229	VAL	0	0.048	0.025	53.167	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	230	ASN	0	-0.026	-0.026	55.816	0.001	0.001	0.000	0.000	0.000	0.000
156	A	231	ASN	0	0.041	0.020	58.187	0.000	0.000	0.000	0.000	0.000	0.000
157	A	232	ARG	1	0.924	0.969	59.371	0.007	0.007	0.000	0.000	0.000	0.000
158	A	233	LEU	0	0.006	-0.001	58.671	0.000	0.000	0.000	0.000	0.000	0.000
159	A	234	PHE	0	0.000	-0.003	60.777	0.001	0.001	0.000	0.000	0.000	0.000
160	A	235	ASP	-1	-0.755	-0.847	61.031	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	236	MET	0	-0.014	-0.013	63.131	0.000	0.000	0.000	0.000	0.000	0.000
162	A	237	SER	0	-0.074	-0.052	63.551	0.000	0.000	0.000	0.000	0.000	0.000
163	A	238	ALA	0	-0.041	-0.020	63.693	0.000	0.000	0.000	0.000	0.000	0.000
164	A	239	PHE	0	-0.011	-0.005	63.517	0.000	0.000	0.000	0.000	0.000	0.000
165	A	240	MET	0	-0.019	0.005	64.891	0.000	0.000	0.000	0.000	0.000	0.000
166	A	241	ALA	0	0.015	-0.004	64.374	0.000	0.000	0.000	0.000	0.000	0.000
167	A	242	GLY	0	0.001	0.006	64.463	0.000	0.000	0.000	0.000	0.000	0.000
168	A	243	PRO	0	-0.026	-0.002	64.125	0.000	0.000	0.000	0.000	0.000	0.000
169	A	244	GLY	0	0.046	0.023	61.707	0.001	0.001	0.000	0.000	0.000	0.000
170	A	245	ASN	0	0.084	0.043	59.512	0.000	0.000	0.000	0.000	0.000	0.000
171	A	246	ALA	0	-0.005	0.028	60.874	0.000	0.000	0.000	0.000	0.000	0.000
172	A	247	LYS	1	0.856	0.895	62.811	0.001	0.001	0.000	0.000	0.000	0.000
173	A	248	LYS	1	0.878	0.938	63.708	0.005	0.005	0.000	0.000	0.000	0.000
174	A	249	VAL	0	0.023	0.017	58.802	0.001	0.001	0.000	0.000	0.000	0.000
175	A	250	VAL	0	-0.047	-0.024	57.384	0.000	0.000	0.000	0.000	0.000	0.000
176	A	251	GLU	-1	-0.829	-0.896	52.980	-0.013	-0.013	0.000	0.000	0.000	0.000
177	A	252	ASN	0	-0.106	-0.057	53.327	0.000	0.000	0.000	0.000	0.000	0.000
178	A	253	GLY	0	0.020	0.021	54.521	0.001	0.001	0.000	0.000	0.000	0.000
179	A	254	ALA	0	-0.034	-0.026	50.809	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	255	LEU	0	-0.014	-0.007	51.965	0.001	0.001	0.000	0.000	0.000	0.000
181	A	256	LEU	0	0.023	0.015	48.965	0.000	0.000	0.000	0.000	0.000	0.000
182	A	257	SER	0	-0.032	-0.022	50.797	0.000	0.000	0.000	0.000	0.000	0.000
183	A	258	TRP	0	0.083	0.032	50.570	0.000	0.000	0.000	0.000	0.000	0.000
184	A	259	LYS	1	0.870	0.933	51.796	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	260	LEU	0	-0.002	-0.004	53.712	0.001	0.001	0.000	0.000	0.000	0.000
186	A	261	GLY	0	0.016	-0.007	56.630	0.001	0.001	0.000	0.000	0.000	0.000
187	A	263	SER	0	0.008	-0.003	59.216	0.000	0.000	0.000	0.000	0.000	0.000
188	A	264	LEU	0	-0.010	0.019	60.058	0.000	0.000	0.000	0.000	0.000	0.000
189	A	265	ASN	0	0.031	0.015	63.733	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	266	GLN	0	0.045	0.000	66.249	0.000	0.000	0.000	0.000	0.000	0.000
191	A	267	ASN	0	-0.063	-0.030	68.175	0.000	0.000	0.000	0.000	0.000	0.000
192	A	268	SER	0	-0.019	-0.012	64.902	0.000	0.000	0.000	0.000	0.000	0.000
193	A	269	VAL	0	-0.012	0.005	62.021	0.000	0.000	0.000	0.000	0.000	0.000
194	A	270	PRO	0	0.026	0.023	58.823	0.000	0.000	0.000	0.000	0.000	0.000
195	A	271	ASP	-1	-0.801	-0.892	62.006	0.007	0.007	0.000	0.000	0.000	0.000
196	A	272	ILE	0	0.053	0.029	59.688	0.000	0.000	0.000	0.000	0.000	0.000
197	A	273	ARG	1	0.855	0.900	61.629	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	274	GLY	0	0.029	0.021	59.073	0.000	0.000	0.000	0.000	0.000	0.000
199	A	275	VAL	0	0.014	0.003	56.761	0.000	0.000	0.000	0.000	0.000	0.000
200	A	276	GLU	-1	-0.848	-0.905	59.166	0.003	0.003	0.000	0.000	0.000	0.000
201	A	277	THR	0	-0.018	-0.019	62.786	0.000	0.000	0.000	0.000	0.000	0.000
202	A	278	PRO	0	0.066	0.020	58.777	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	279	ALA	0	-0.015	0.012	60.057	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	280	ARG	1	0.781	0.876	60.949	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	281	GLU	-1	-0.938	-0.974	62.910	0.004	0.004	0.000	0.000	0.000	0.000
206	A	282	GLY	0	-0.043	-0.017	60.312	0.000	0.000	0.000	0.000	0.000	0.000
207	A	283	ALA	0	0.018	0.020	58.672	0.000	0.000	0.000	0.000	0.000	0.000
208	A	284	MET	0	0.011	0.016	54.923	0.000	0.000	0.000	0.000	0.000	0.000
209	A	285	SER	0	-0.029	-0.028	54.569	0.000	0.000	0.000	0.000	0.000	0.000
210	A	286	ALA	0	-0.046	-0.018	54.320	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	287	GLN	0	-0.044	-0.025	50.564	0.000	0.000	0.000	0.000	0.000	0.000
212	A	288	LEU	0	-0.018	-0.025	50.241	0.000	0.000	0.000	0.000	0.000	0.000
213	A	289	GLY	0	-0.001	0.007	49.605	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	290	TYR	0	-0.005	-0.012	46.659	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	291	PRO	0	-0.035	-0.015	53.318	0.001	0.001	0.000	0.000	0.000	0.000
216	A	292	VAL	0	0.046	0.026	56.350	0.000	0.000	0.000	0.000	0.000	0.000
217	A	293	VAL	0	-0.027	-0.030	58.262	0.000	0.000	0.000	0.000	0.000	0.000
218	A	294	GLY	0	-0.008	-0.010	60.021	0.000	0.000	0.000	0.000	0.000	0.000
219	A	295	TRP	0	0.007	0.022	59.545	0.000	0.000	0.000	0.000	0.000	0.000
220	A	296	HIS	0	0.015	-0.004	59.183	0.000	0.000	0.000	0.000	0.000	0.000
221	A	297	ILE	0	0.033	0.022	59.926	0.000	0.000	0.000	0.000	0.000	0.000
222	A	298	ALA	0	0.021	0.011	60.512	0.000	0.000	0.000	0.000	0.000	0.000
223	A	299	ASN	0	0.001	0.013	60.338	0.001	0.001	0.000	0.000	0.000	0.000
224	A	300	LYS	1	0.835	0.898	57.294	0.000	0.000	0.000	0.000	0.000	0.000
225	A	301	LYS	1	0.831	0.896	58.646	0.000	0.000	0.000	0.000	0.000	0.000
226	A	302	PRO	0	0.026	0.024	55.299	0.000	0.000	0.000	0.000	0.000	0.000
227	A	303	THR	0	0.000	0.009	50.574	-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)