FMO DATABASE

FMODB ID: 39J1L

Calculation Name: 2E2L-B-Xray372

Preferred Name:

Target Type:

Ligand Name: formamide

ligand 3-letter code: ARF

PDB ID: 2E2L

Chain ID: B

ChEMBL ID:

UniProt ID: O25836

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	322
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4954184.496533
FMO2-HF: Nuclear repulsion	4827706.749209
FMO2-HF: Total energy	-126477.747324
FMO2-MP2: Total energy	-126847.758748

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(B:13:GLY)

Summations of interaction energy for fragment #1(B:13:GLY)

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.
-12.11	-7.956	6.988	-6.178	-4.966	-0.023

Interaction energy analysis for fragmet #1(B:13:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.016

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	B	15	LEU	0	0.041	0.052	3.812	0.368	2.416	-0.018	-1.155	-0.875	0.002
4	B	16	VAL	0	-0.037	-0.024	6.986	0.189	0.189	0.000	0.000	0.000	0.000
5	B	17	ALA	0	0.018	-0.009	9.705	0.118	0.118	0.000	0.000	0.000	0.000
6	B	18	ALA	0	-0.010	-0.006	13.403	0.034	0.034	0.000	0.000	0.000	0.000
7	B	19	ILE	0	0.005	0.012	16.073	0.032	0.032	0.000	0.000	0.000	0.000
8	B	20	GLN	0	0.039	0.019	19.568	0.023	0.023	0.000	0.000	0.000	0.000
9	B	21	PHE	0	-0.003	-0.014	22.491	0.010	0.010	0.000	0.000	0.000	0.000
10	B	22	PRO	0	-0.025	0.000	24.831	0.020	0.020	0.000	0.000	0.000	0.000
11	B	23	VAL	0	-0.013	0.004	28.605	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	24	PRO	0	-0.008	-0.004	30.480	0.011	0.011	0.000	0.000	0.000	0.000
13	B	25	ILE	0	0.005	0.012	34.130	0.002	0.002	0.000	0.000	0.000	0.000
14	B	26	VAL	0	-0.023	0.002	34.116	-0.003	-0.003	0.000	0.000	0.000	0.000
15	B	27	ASN	0	-0.002	-0.009	37.439	0.011	0.011	0.000	0.000	0.000	0.000
16	B	28	SER	0	-0.051	-0.026	39.948	0.005	0.005	0.000	0.000	0.000	0.000
17	B	29	ARG	1	0.884	0.934	35.691	0.113	0.113	0.000	0.000	0.000	0.000
18	B	30	LYS	1	0.946	0.974	37.404	0.109	0.109	0.000	0.000	0.000	0.000
19	B	31	ASP	-1	-0.821	-0.918	36.881	-0.114	-0.114	0.000	0.000	0.000	0.000
20	B	32	ILE	0	0.004	0.023	32.776	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	33	ASP	-1	-0.866	-0.943	32.452	-0.150	-0.150	0.000	0.000	0.000	0.000
22	B	34	HIS	0	-0.029	-0.001	32.643	-0.012	-0.012	0.000	0.000	0.000	0.000
23	B	35	ASN	0	-0.022	-0.021	29.900	-0.013	-0.013	0.000	0.000	0.000	0.000
24	B	36	ILE	0	0.013	0.012	28.311	-0.018	-0.018	0.000	0.000	0.000	0.000
25	B	37	GLU	-1	-0.856	-0.929	27.768	-0.246	-0.246	0.000	0.000	0.000	0.000
26	B	38	SER	0	-0.055	-0.022	28.367	-0.022	-0.022	0.000	0.000	0.000	0.000
27	B	39	ILE	0	-0.006	0.016	23.008	-0.022	-0.022	0.000	0.000	0.000	0.000
28	B	40	ILE	0	0.024	0.013	23.428	-0.039	-0.039	0.000	0.000	0.000	0.000
29	B	41	ARG	1	0.877	0.935	23.865	0.198	0.198	0.000	0.000	0.000	0.000
30	B	42	THR	0	-0.015	-0.024	21.229	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	43	LEU	0	-0.011	0.011	18.527	-0.039	-0.039	0.000	0.000	0.000	0.000
32	B	44	HIS	0	0.030	0.005	19.194	-0.087	-0.087	0.000	0.000	0.000	0.000
33	B	45	ALA	0	-0.030	-0.012	20.896	-0.026	-0.026	0.000	0.000	0.000	0.000
34	B	46	THR	0	-0.033	-0.035	15.873	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	47	LYS	1	0.834	0.920	12.760	1.169	1.169	0.000	0.000	0.000	0.000
36	B	48	ALA	0	-0.040	-0.013	16.985	-0.037	-0.037	0.000	0.000	0.000	0.000
37	B	49	GLY	0	-0.019	0.002	18.780	0.013	0.013	0.000	0.000	0.000	0.000
38	B	50	TYR	0	-0.025	-0.016	13.201	0.003	0.003	0.000	0.000	0.000	0.000
39	B	51	PRO	0	0.047	0.016	14.081	-0.127	-0.127	0.000	0.000	0.000	0.000
40	B	52	GLY	0	-0.004	-0.005	10.235	-0.021	-0.021	0.000	0.000	0.000	0.000
41	B	53	VAL	0	-0.026	0.012	9.108	-0.472	-0.472	0.000	0.000	0.000	0.000
42	B	54	GLU	-1	-0.863	-0.945	6.676	-3.382	-3.382	0.000	0.000	0.000	0.000
43	B	55	LEU	0	-0.037	-0.009	9.767	0.245	0.245	0.000	0.000	0.000	0.000
44	B	56	ILE	0	0.015	0.012	11.358	0.009	0.009	0.000	0.000	0.000	0.000
45	B	57	ILE	0	-0.016	-0.016	12.659	0.073	0.073	0.000	0.000	0.000	0.000
46	B	58	PHE	0	0.030	0.009	16.591	0.020	0.020	0.000	0.000	0.000	0.000
47	B	59	PRO	0	0.003	0.009	20.387	0.015	0.015	0.000	0.000	0.000	0.000
48	B	60	GLU	-1	-0.689	-0.807	22.514	-0.096	-0.096	0.000	0.000	0.000	0.000
49	B	61	TYR	0	-0.011	-0.030	25.189	0.003	0.003	0.000	0.000	0.000	0.000
50	B	62	SER	0	-0.001	-0.002	24.503	0.003	0.003	0.000	0.000	0.000	0.000
51	B	63	THR	0	0.028	0.001	26.949	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	64	GLN	0	-0.013	-0.026	29.001	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	65	GLY	0	0.028	0.026	31.137	0.009	0.009	0.000	0.000	0.000	0.000
54	B	66	LEU	0	-0.027	-0.023	30.954	0.002	0.002	0.000	0.000	0.000	0.000
55	B	67	ASN	0	0.002	0.000	34.815	0.011	0.011	0.000	0.000	0.000	0.000
56	B	68	THR	0	0.040	0.002	37.552	0.000	0.000	0.000	0.000	0.000	0.000
57	B	69	ALA	0	0.000	0.019	39.587	0.004	0.004	0.000	0.000	0.000	0.000
58	B	70	LYS	1	0.837	0.889	40.891	0.079	0.079	0.000	0.000	0.000	0.000
59	B	71	TRP	0	-0.042	0.012	33.666	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	72	LEU	0	0.017	0.021	37.237	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	73	SER	0	0.005	-0.006	39.723	0.002	0.002	0.000	0.000	0.000	0.000
62	B	74	GLU	-1	-0.773	-0.898	39.677	-0.075	-0.075	0.000	0.000	0.000	0.000
63	B	75	GLU	-1	-0.823	-0.892	39.634	-0.090	-0.090	0.000	0.000	0.000	0.000
64	B	76	PHE	0	0.003	-0.014	36.616	-0.008	-0.008	0.000	0.000	0.000	0.000
65	B	77	LEU	0	-0.020	0.029	35.085	-0.005	-0.005	0.000	0.000	0.000	0.000
66	B	78	LEU	0	-0.032	-0.017	30.823	0.000	0.000	0.000	0.000	0.000	0.000
67	B	79	ASP	-1	-0.839	-0.904	33.057	-0.096	-0.096	0.000	0.000	0.000	0.000
68	B	80	VAL	0	-0.018	0.023	26.700	-0.013	-0.013	0.000	0.000	0.000	0.000
69	B	81	PRO	0	0.036	0.000	27.748	0.011	0.011	0.000	0.000	0.000	0.000
70	B	82	GLY	0	0.058	0.009	29.323	0.015	0.015	0.000	0.000	0.000	0.000
71	B	83	LYS	1	0.886	0.923	30.435	0.118	0.118	0.000	0.000	0.000	0.000
72	B	84	GLU	-1	-0.763	-0.879	30.040	-0.151	-0.151	0.000	0.000	0.000	0.000
73	B	85	THR	0	0.054	0.016	25.937	-0.010	-0.010	0.000	0.000	0.000	0.000
74	B	86	GLU	-1	-0.923	-0.953	25.611	-0.235	-0.235	0.000	0.000	0.000	0.000
75	B	87	LEU	0	-0.015	0.006	26.893	-0.017	-0.017	0.000	0.000	0.000	0.000
76	B	88	TYR	0	-0.018	-0.026	22.874	-0.021	-0.021	0.000	0.000	0.000	0.000
77	B	89	ALA	0	0.044	0.030	22.143	-0.042	-0.042	0.000	0.000	0.000	0.000
78	B	90	LYS	1	0.833	0.899	22.442	0.245	0.245	0.000	0.000	0.000	0.000
79	B	91	ALA	0	0.004	0.002	22.951	-0.021	-0.021	0.000	0.000	0.000	0.000
80	B	92	CYS	0	-0.020	-0.006	18.319	-0.041	-0.041	0.000	0.000	0.000	0.000
81	B	93	LYS	1	0.872	0.944	18.553	0.242	0.242	0.000	0.000	0.000	0.000
82	B	94	GLU	-1	-0.874	-0.926	20.290	-0.342	-0.342	0.000	0.000	0.000	0.000
83	B	95	ALA	0	-0.002	0.009	18.227	-0.012	-0.012	0.000	0.000	0.000	0.000
84	B	96	LYS	1	0.785	0.877	15.515	0.464	0.464	0.000	0.000	0.000	0.000
85	B	97	VAL	0	-0.024	-0.009	13.527	-0.157	-0.157	0.000	0.000	0.000	0.000
86	B	98	TYR	0	0.012	-0.003	10.926	0.090	0.090	0.000	0.000	0.000	0.000
87	B	99	GLY	0	0.017	0.012	14.012	-0.038	-0.038	0.000	0.000	0.000	0.000
88	B	100	VAL	0	-0.028	-0.010	15.110	0.049	0.049	0.000	0.000	0.000	0.000
89	B	101	PHE	0	0.030	0.009	17.924	0.005	0.005	0.000	0.000	0.000	0.000
90	B	102	SER	0	0.026	0.022	21.710	0.024	0.024	0.000	0.000	0.000	0.000
91	B	103	ILE	0	-0.013	-0.004	24.720	-0.006	-0.006	0.000	0.000	0.000	0.000
92	B	104	MET	0	-0.038	0.005	28.055	0.013	0.013	0.000	0.000	0.000	0.000
93	B	105	GLU	-1	-0.718	-0.814	29.718	-0.102	-0.102	0.000	0.000	0.000	0.000
94	B	106	ARG	1	0.816	0.881	32.088	0.099	0.099	0.000	0.000	0.000	0.000
95	B	107	ASN	0	0.001	-0.011	34.882	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	108	PRO	0	0.002	-0.003	34.808	0.002	0.002	0.000	0.000	0.000	0.000
97	B	109	ASP	-1	-0.813	-0.880	37.812	-0.034	-0.034	0.000	0.000	0.000	0.000
98	B	110	SER	0	0.019	0.002	40.331	0.000	0.000	0.000	0.000	0.000	0.000
99	B	111	ASN	0	-0.082	-0.049	42.683	0.002	0.002	0.000	0.000	0.000	0.000
100	B	112	LYS	1	0.855	0.931	38.315	0.035	0.035	0.000	0.000	0.000	0.000
101	B	113	ASN	0	0.035	-0.001	38.191	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	114	PRO	0	-0.019	0.007	35.002	0.001	0.001	0.000	0.000	0.000	0.000
103	B	115	TYR	0	-0.038	-0.039	30.702	0.005	0.005	0.000	0.000	0.000	0.000
104	B	116	ASN	0	-0.003	-0.014	27.763	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	117	THR	0	-0.004	-0.036	25.822	0.010	0.010	0.000	0.000	0.000	0.000
106	B	118	ALA	0	-0.001	0.013	21.322	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	119	ILE	0	-0.029	-0.017	21.375	0.017	0.017	0.000	0.000	0.000	0.000
108	B	120	ILE	0	0.006	-0.003	14.639	-0.026	-0.026	0.000	0.000	0.000	0.000
109	B	121	ILE	0	-0.032	-0.013	17.695	0.037	0.037	0.000	0.000	0.000	0.000
110	B	122	ASP	-1	-0.730	-0.855	15.314	-0.526	-0.526	0.000	0.000	0.000	0.000
111	B	123	PRO	0	0.037	0.030	13.348	0.053	0.053	0.000	0.000	0.000	0.000
112	B	124	GLN	0	-0.067	-0.049	15.522	-0.007	-0.007	0.000	0.000	0.000	0.000
113	B	125	GLY	0	-0.052	-0.019	19.433	0.049	0.049	0.000	0.000	0.000	0.000
114	B	126	GLU	-1	-0.858	-0.932	20.170	-0.223	-0.223	0.000	0.000	0.000	0.000
115	B	127	ILE	0	-0.035	-0.028	19.807	-0.032	-0.032	0.000	0.000	0.000	0.000
116	B	128	ILE	0	-0.004	0.006	14.815	0.025	0.025	0.000	0.000	0.000	0.000
117	B	129	LEU	0	-0.041	-0.015	16.843	0.037	0.037	0.000	0.000	0.000	0.000
118	B	130	LYS	1	0.809	0.886	19.819	0.093	0.093	0.000	0.000	0.000	0.000
119	B	131	TYR	0	-0.022	-0.039	21.762	0.024	0.024	0.000	0.000	0.000	0.000
120	B	132	ARG	1	0.764	0.855	23.685	0.063	0.063	0.000	0.000	0.000	0.000
121	B	133	LYS	1	0.793	0.869	26.452	0.077	0.077	0.000	0.000	0.000	0.000
122	B	134	LEU	0	-0.009	0.008	25.561	0.005	0.005	0.000	0.000	0.000	0.000
123	B	135	PHE	0	-0.013	-0.006	27.464	0.007	0.007	0.000	0.000	0.000	0.000
124	B	136	PRO	0	0.018	0.016	29.768	-0.004	-0.004	0.000	0.000	0.000	0.000
125	B	137	TRP	0	-0.002	0.004	30.948	0.005	0.005	0.000	0.000	0.000	0.000
126	B	138	ASN	0	-0.031	-0.003	32.670	-0.004	-0.004	0.000	0.000	0.000	0.000
127	B	139	PRO	0	-0.005	-0.011	36.356	0.003	0.003	0.000	0.000	0.000	0.000
128	B	140	ILE	0	0.015	0.001	35.293	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	141	GLU	-1	-0.763	-0.859	31.340	-0.067	-0.067	0.000	0.000	0.000	0.000
130	B	142	PRO	0	-0.020	0.006	35.988	0.005	0.005	0.000	0.000	0.000	0.000
131	B	143	TRP	0	-0.027	-0.031	32.397	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	144	TYR	0	-0.011	-0.012	35.024	0.007	0.007	0.000	0.000	0.000	0.000
133	B	145	PRO	0	-0.005	0.001	32.443	-0.005	-0.005	0.000	0.000	0.000	0.000
134	B	146	GLY	0	-0.003	-0.014	29.471	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	147	ASP	-1	-0.798	-0.876	30.537	-0.042	-0.042	0.000	0.000	0.000	0.000
136	B	148	LEU	0	-0.041	-0.018	26.269	0.004	0.004	0.000	0.000	0.000	0.000
137	B	149	GLY	0	0.003	0.014	25.826	0.002	0.002	0.000	0.000	0.000	0.000
138	B	150	MET	0	0.008	-0.003	20.458	-0.014	-0.014	0.000	0.000	0.000	0.000
139	B	151	PRO	0	-0.024	0.010	20.635	0.024	0.024	0.000	0.000	0.000	0.000
140	B	152	VAL	0	0.019	-0.005	14.863	-0.005	-0.005	0.000	0.000	0.000	0.000
141	B	153	CYS	0	-0.045	-0.012	14.076	0.005	0.005	0.000	0.000	0.000	0.000
142	B	154	GLU	-1	-0.838	-0.907	12.132	0.034	0.034	0.000	0.000	0.000	0.000
143	B	155	GLY	0	0.006	-0.002	9.923	-0.020	-0.020	0.000	0.000	0.000	0.000
144	B	156	PRO	0	0.015	0.031	6.891	0.143	0.143	0.000	0.000	0.000	0.000
145	B	157	GLY	0	0.048	0.029	3.442	-0.162	0.013	0.023	-0.063	-0.135	0.000
146	B	158	GLY	0	-0.032	-0.016	3.517	1.461	2.176	0.024	-0.319	-0.421	-0.002
147	B	159	SER	0	-0.062	-0.053	6.105	0.482	0.482	0.000	0.000	0.000	0.000
148	B	160	LYS	1	0.864	0.935	7.273	-0.206	-0.206	0.000	0.000	0.000	0.000
149	B	161	LEU	0	0.033	0.006	9.319	0.065	0.065	0.000	0.000	0.000	0.000
150	B	162	ALA	0	0.056	0.018	12.457	0.030	0.030	0.000	0.000	0.000	0.000
151	B	163	VAL	0	-0.013	-0.002	15.533	-0.018	-0.018	0.000	0.000	0.000	0.000
152	B	164	CYS	0	-0.065	0.000	18.051	0.025	0.025	0.000	0.000	0.000	0.000
153	B	165	ILE	0	0.017	-0.020	20.881	-0.024	-0.024	0.000	0.000	0.000	0.000
154	B	166	SER	0	0.000	-0.037	23.565	0.022	0.022	0.000	0.000	0.000	0.000
155	B	167	HIS	0	-0.044	-0.026	24.964	0.018	0.018	0.000	0.000	0.000	0.000
156	B	168	ASP	-1	-0.669	-0.821	24.060	-0.027	-0.027	0.000	0.000	0.000	0.000
157	B	169	GLY	0	-0.014	-0.013	22.607	0.015	0.015	0.000	0.000	0.000	0.000
158	B	170	MET	0	-0.048	0.001	23.337	0.018	0.018	0.000	0.000	0.000	0.000
159	B	171	ILE	0	-0.023	0.009	25.795	0.010	0.010	0.000	0.000	0.000	0.000
160	B	172	PRO	0	0.031	0.018	23.922	0.004	0.004	0.000	0.000	0.000	0.000
161	B	173	GLU	-1	-0.822	-0.907	23.684	0.097	0.097	0.000	0.000	0.000	0.000
162	B	174	LEU	0	-0.015	-0.003	22.699	0.008	0.008	0.000	0.000	0.000	0.000
163	B	175	ALA	0	0.021	0.013	19.604	0.001	0.001	0.000	0.000	0.000	0.000
164	B	176	ARG	1	0.859	0.907	19.368	-0.194	-0.194	0.000	0.000	0.000	0.000
165	B	177	GLU	-1	-0.841	-0.918	20.973	0.097	0.097	0.000	0.000	0.000	0.000
166	B	178	ALA	0	0.018	0.003	17.286	0.005	0.005	0.000	0.000	0.000	0.000
167	B	179	ALA	0	-0.026	-0.018	16.302	0.015	0.015	0.000	0.000	0.000	0.000
168	B	180	TYR	0	-0.083	-0.031	17.368	0.043	0.043	0.000	0.000	0.000	0.000
169	B	181	LYS	1	0.791	0.889	19.305	-0.045	-0.045	0.000	0.000	0.000	0.000
170	B	182	GLY	0	-0.003	-0.001	15.715	-0.026	-0.026	0.000	0.000	0.000	0.000
171	B	183	CYS	0	-0.076	-0.014	13.058	0.069	0.069	0.000	0.000	0.000	0.000
172	B	184	ASN	0	0.013	-0.019	8.282	-0.180	-0.180	0.000	0.000	0.000	0.000
173	B	185	VAL	0	-0.003	0.002	7.179	0.103	0.103	0.000	0.000	0.000	0.000
174	B	186	TYR	0	0.043	-0.017	10.435	-0.098	-0.098	0.000	0.000	0.000	0.000
175	B	187	ILE	0	0.009	0.005	12.559	-0.015	-0.015	0.000	0.000	0.000	0.000
176	B	188	ARG	1	0.813	0.883	15.316	0.048	0.048	0.000	0.000	0.000	0.000
177	B	189	ILE	0	0.019	0.012	18.771	-0.018	-0.018	0.000	0.000	0.000	0.000
178	B	190	SER	0	-0.010	-0.035	20.753	0.030	0.030	0.000	0.000	0.000	0.000
179	B	191	GLY	0	0.022	0.021	23.903	-0.015	-0.015	0.000	0.000	0.000	0.000
180	B	192	TYR	0	0.050	0.000	27.267	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	193	SER	0	0.000	0.012	27.391	0.006	0.006	0.000	0.000	0.000	0.000
182	B	194	THR	0	0.036	0.021	29.099	0.006	0.006	0.000	0.000	0.000	0.000
183	B	195	GLN	0	-0.021	-0.012	31.316	0.008	0.008	0.000	0.000	0.000	0.000
184	B	196	VAL	0	-0.049	-0.025	29.427	0.007	0.007	0.000	0.000	0.000	0.000
185	B	197	ASN	0	-0.007	-0.017	26.985	0.007	0.007	0.000	0.000	0.000	0.000
186	B	198	ASP	-1	-0.843	-0.918	26.787	0.006	0.006	0.000	0.000	0.000	0.000
187	B	199	GLN	0	0.007	-0.019	26.807	0.005	0.005	0.000	0.000	0.000	0.000
188	B	200	TRP	0	-0.017	0.006	20.232	0.011	0.011	0.000	0.000	0.000	0.000
189	B	201	ILE	0	0.053	0.032	22.037	0.008	0.008	0.000	0.000	0.000	0.000
190	B	202	LEU	0	-0.033	-0.014	21.915	0.021	0.021	0.000	0.000	0.000	0.000
191	B	203	THR	0	0.031	-0.010	22.943	0.016	0.016	0.000	0.000	0.000	0.000
192	B	204	ASN	0	0.005	0.029	18.373	0.017	0.017	0.000	0.000	0.000	0.000
193	B	205	ARG	1	0.939	0.979	17.950	-0.126	-0.126	0.000	0.000	0.000	0.000
194	B	206	SER	0	0.014	-0.002	19.019	0.035	0.035	0.000	0.000	0.000	0.000
195	B	207	ASN	0	-0.044	-0.044	18.960	0.035	0.035	0.000	0.000	0.000	0.000
196	B	208	ALA	0	0.011	0.026	14.955	0.016	0.016	0.000	0.000	0.000	0.000
197	B	209	TRP	0	0.033	0.007	16.309	0.064	0.064	0.000	0.000	0.000	0.000
198	B	210	HIS	0	-0.018	-0.012	18.443	0.042	0.042	0.000	0.000	0.000	0.000
199	B	211	ASN	0	-0.027	-0.011	17.182	-0.004	-0.004	0.000	0.000	0.000	0.000
200	B	212	LEU	0	-0.005	0.029	14.718	0.037	0.037	0.000	0.000	0.000	0.000
201	B	213	MET	0	-0.061	-0.012	11.719	0.110	0.110	0.000	0.000	0.000	0.000
202	B	214	TYR	0	0.038	0.016	7.300	0.153	0.153	0.000	0.000	0.000	0.000
203	B	215	THR	0	-0.068	-0.029	11.104	-0.071	-0.071	0.000	0.000	0.000	0.000
204	B	216	VAL	0	0.004	0.007	10.427	-0.012	-0.012	0.000	0.000	0.000	0.000
205	B	217	SER	0	-0.013	-0.015	13.655	-0.014	-0.014	0.000	0.000	0.000	0.000
206	B	218	VAL	0	0.012	0.007	17.349	-0.011	-0.011	0.000	0.000	0.000	0.000
207	B	219	ASN	0	-0.052	-0.005	19.666	0.020	0.020	0.000	0.000	0.000	0.000
208	B	220	LEU	0	-0.003	0.005	23.459	-0.019	-0.019	0.000	0.000	0.000	0.000
209	B	221	ALA	0	-0.036	-0.006	25.727	0.015	0.015	0.000	0.000	0.000	0.000
210	B	222	GLY	0	0.043	0.029	27.317	0.011	0.011	0.000	0.000	0.000	0.000
211	B	223	TYR	0	-0.015	-0.039	30.317	-0.006	-0.006	0.000	0.000	0.000	0.000
212	B	224	ASP	-1	-0.831	-0.918	33.309	-0.064	-0.064	0.000	0.000	0.000	0.000
213	B	225	ASN	0	0.011	0.024	36.413	-0.007	-0.007	0.000	0.000	0.000	0.000
214	B	226	VAL	0	-0.070	-0.031	36.914	0.002	0.002	0.000	0.000	0.000	0.000
215	B	227	PHE	0	0.017	0.004	35.796	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	228	TYR	0	-0.070	-0.013	32.344	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	229	TYR	0	-0.013	-0.039	30.134	-0.010	-0.010	0.000	0.000	0.000	0.000
218	B	230	PHE	0	-0.052	-0.028	29.006	0.012	0.012	0.000	0.000	0.000	0.000
219	B	231	GLY	0	-0.003	0.008	25.117	0.010	0.010	0.000	0.000	0.000	0.000
220	B	232	GLU	-1	-0.825	-0.900	22.791	-0.066	-0.066	0.000	0.000	0.000	0.000
221	B	233	GLY	0	-0.015	-0.016	18.646	0.012	0.012	0.000	0.000	0.000	0.000
222	B	234	GLN	0	0.005	-0.002	17.059	0.006	0.006	0.000	0.000	0.000	0.000
223	B	235	ILE	0	0.002	0.017	10.303	-0.014	-0.014	0.000	0.000	0.000	0.000
224	B	236	CYS	0	-0.028	0.002	13.467	0.033	0.033	0.000	0.000	0.000	0.000
225	B	237	ASN	0	0.046	-0.006	10.354	0.168	0.168	0.000	0.000	0.000	0.000
226	B	238	PHE	0	-0.006	-0.002	9.470	-0.103	-0.103	0.000	0.000	0.000	0.000
227	B	239	ASP	-1	-0.809	-0.888	12.893	0.493	0.493	0.000	0.000	0.000	0.000
228	B	240	GLY	0	0.009	0.004	15.622	-0.055	-0.055	0.000	0.000	0.000	0.000
229	B	241	THR	0	-0.066	-0.036	15.384	-0.088	-0.088	0.000	0.000	0.000	0.000
230	B	242	THR	0	-0.042	-0.030	14.967	0.020	0.020	0.000	0.000	0.000	0.000
231	B	243	LEU	0	-0.035	-0.015	9.898	0.021	0.021	0.000	0.000	0.000	0.000
232	B	244	VAL	0	-0.019	-0.007	12.281	-0.028	-0.028	0.000	0.000	0.000	0.000
233	B	245	GLN	0	-0.039	-0.028	15.126	0.028	0.028	0.000	0.000	0.000	0.000
234	B	246	GLY	0	0.013	0.024	18.661	-0.010	-0.010	0.000	0.000	0.000	0.000
235	B	247	HIS	0	-0.024	-0.024	20.638	0.032	0.032	0.000	0.000	0.000	0.000
236	B	248	ARG	1	0.906	0.931	24.273	0.047	0.047	0.000	0.000	0.000	0.000
237	B	249	ASN	0	-0.067	-0.045	25.956	0.013	0.013	0.000	0.000	0.000	0.000
238	B	250	PRO	0	0.001	-0.009	25.402	-0.015	-0.015	0.000	0.000	0.000	0.000
239	B	251	TRP	0	-0.058	-0.039	23.962	-0.002	-0.002	0.000	0.000	0.000	0.000
240	B	252	GLU	-1	-0.753	-0.850	21.408	-0.186	-0.186	0.000	0.000	0.000	0.000
241	B	253	ILE	0	-0.030	-0.014	16.306	-0.009	-0.009	0.000	0.000	0.000	0.000
242	B	254	VAL	0	0.011	0.012	14.547	-0.005	-0.005	0.000	0.000	0.000	0.000
243	B	255	THR	0	-0.017	-0.005	11.805	-0.035	-0.035	0.000	0.000	0.000	0.000
244	B	256	GLY	0	0.043	0.011	9.537	0.179	0.179	0.000	0.000	0.000	0.000
245	B	257	GLU	-1	-0.913	-0.955	3.604	-4.766	-4.812	0.004	-0.058	0.100	0.000
246	B	258	ILE	0	-0.031	-0.009	4.584	0.874	0.999	-0.001	-0.039	-0.086	0.000
247	B	259	TYR	0	0.075	0.017	2.305	-2.966	-1.744	6.057	-4.298	-2.982	-0.021
248	B	260	PRO	0	0.015	0.009	2.457	-0.680	-0.789	0.900	-0.237	-0.553	-0.002
249	B	261	LYS	1	0.965	0.988	4.514	-2.539	-2.515	-0.001	-0.009	-0.014	0.000
250	B	262	MET	0	-0.035	-0.023	5.435	-1.050	-1.050	0.000	0.000	0.000	0.000
251	B	263	ALA	0	0.043	0.037	7.964	-0.495	-0.495	0.000	0.000	0.000	0.000
252	B	264	ASP	-1	-0.849	-0.916	8.883	1.092	1.092	0.000	0.000	0.000	0.000
253	B	265	ASN	0	-0.018	-0.022	10.406	-0.283	-0.283	0.000	0.000	0.000	0.000
254	B	266	ALA	0	0.013	0.034	12.197	-0.191	-0.191	0.000	0.000	0.000	0.000
255	B	267	ARG	1	0.849	0.916	13.006	-0.713	-0.713	0.000	0.000	0.000	0.000
256	B	268	LEU	0	-0.057	-0.017	13.837	-0.094	-0.094	0.000	0.000	0.000	0.000
257	B	269	SER	0	-0.046	-0.035	15.596	-0.064	-0.064	0.000	0.000	0.000	0.000
258	B	270	TRP	0	-0.013	0.000	15.753	-0.051	-0.051	0.000	0.000	0.000	0.000
259	B	271	GLY	0	0.037	0.016	19.515	-0.027	-0.027	0.000	0.000	0.000	0.000
260	B	272	LEU	0	-0.048	-0.033	23.232	-0.026	-0.026	0.000	0.000	0.000	0.000
261	B	273	GLU	-1	-0.865	-0.932	20.361	0.423	0.423	0.000	0.000	0.000	0.000
262	B	274	ASN	0	-0.048	-0.012	19.391	-0.002	-0.002	0.000	0.000	0.000	0.000
263	B	275	ASN	0	0.006	-0.023	21.313	-0.047	-0.047	0.000	0.000	0.000	0.000
264	B	276	ILE	0	-0.010	-0.003	18.378	-0.036	-0.036	0.000	0.000	0.000	0.000
265	B	277	TYR	0	0.001	0.020	21.843	-0.029	-0.029	0.000	0.000	0.000	0.000
266	B	278	ASN	0	0.024	-0.016	23.370	-0.026	-0.026	0.000	0.000	0.000	0.000
267	B	279	LEU	0	-0.046	-0.006	25.581	-0.020	-0.020	0.000	0.000	0.000	0.000
268	B	280	GLY	0	0.021	0.016	26.736	-0.018	-0.018	0.000	0.000	0.000	0.000
269	B	281	HIS	1	0.802	0.905	26.183	-0.217	-0.217	0.000	0.000	0.000	0.000
270	B	282	ARG	1	0.957	0.988	29.579	-0.119	-0.119	0.000	0.000	0.000	0.000
271	B	283	GLY	0	0.031	0.011	31.646	-0.008	-0.008	0.000	0.000	0.000	0.000
272	B	284	TYR	0	0.032	-0.004	26.390	-0.012	-0.012	0.000	0.000	0.000	0.000
273	B	285	VAL	0	-0.035	-0.006	31.633	-0.002	-0.002	0.000	0.000	0.000	0.000
274	B	286	ALA	0	-0.008	-0.001	33.839	-0.006	-0.006	0.000	0.000	0.000	0.000
275	B	287	LYS	1	0.860	0.921	35.808	-0.131	-0.131	0.000	0.000	0.000	0.000
276	B	288	PRO	0	0.066	0.037	33.917	0.009	0.009	0.000	0.000	0.000	0.000
277	B	289	GLY	0	0.011	0.011	31.034	-0.008	-0.008	0.000	0.000	0.000	0.000
278	B	290	GLY	0	0.008	0.002	31.276	0.006	0.006	0.000	0.000	0.000	0.000
279	B	291	GLU	-1	-0.890	-0.932	32.763	0.109	0.109	0.000	0.000	0.000	0.000
280	B	292	HIS	0	-0.035	-0.024	31.986	0.009	0.009	0.000	0.000	0.000	0.000
281	B	293	ASP	-1	-0.823	-0.876	32.945	0.092	0.092	0.000	0.000	0.000	0.000
282	B	294	ALA	0	0.033	0.003	32.023	0.002	0.002	0.000	0.000	0.000	0.000
283	B	295	GLY	0	-0.018	-0.007	33.858	0.001	0.001	0.000	0.000	0.000	0.000
284	B	296	LEU	0	-0.029	-0.011	32.422	-0.004	-0.004	0.000	0.000	0.000	0.000
285	B	297	THR	0	0.029	-0.001	36.590	0.001	0.001	0.000	0.000	0.000	0.000
286	B	298	TYR	0	0.018	-0.023	30.502	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	299	ILE	0	0.010	0.021	30.891	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	300	LYS	1	0.868	0.901	34.353	-0.086	-0.086	0.000	0.000	0.000	0.000
289	B	301	ASP	-1	-0.883	-0.953	37.290	0.046	0.046	0.000	0.000	0.000	0.000
290	B	302	LEU	0	-0.024	-0.011	31.859	-0.005	-0.005	0.000	0.000	0.000	0.000
291	B	303	ALA	0	-0.025	-0.001	34.209	-0.004	-0.004	0.000	0.000	0.000	0.000
292	B	304	ALA	0	-0.053	-0.024	35.245	-0.004	-0.004	0.000	0.000	0.000	0.000
293	B	305	GLY	0	-0.002	0.012	37.538	-0.004	-0.004	0.000	0.000	0.000	0.000
294	B	306	LYS	1	0.867	0.931	38.721	-0.048	-0.048	0.000	0.000	0.000	0.000
295	B	307	TYR	0	-0.034	-0.018	35.174	0.001	0.001	0.000	0.000	0.000	0.000
296	B	308	LYS	1	0.871	0.938	39.274	-0.024	-0.024	0.000	0.000	0.000	0.000
297	B	309	LEU	0	-0.015	-0.002	38.139	0.004	0.004	0.000	0.000	0.000	0.000
298	B	310	PRO	0	-0.008	-0.018	42.135	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	311	TRP	0	0.013	0.003	39.626	-0.001	-0.001	0.000	0.000	0.000	0.000
300	B	312	GLU	-1	-0.786	-0.909	41.772	0.019	0.019	0.000	0.000	0.000	0.000
301	B	313	ASP	-1	-0.882	-0.929	45.267	0.014	0.014	0.000	0.000	0.000	0.000
302	B	314	HIS	0	-0.011	0.005	48.214	-0.003	-0.003	0.000	0.000	0.000	0.000
303	B	315	MET	0	-0.062	-0.015	40.748	0.000	0.000	0.000	0.000	0.000	0.000
304	B	316	LYS	1	0.961	0.964	45.791	-0.008	-0.008	0.000	0.000	0.000	0.000
305	B	317	ILE	0	0.015	0.012	41.715	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	318	LYS	1	0.882	0.931	42.433	-0.005	-0.005	0.000	0.000	0.000	0.000
307	B	319	ASP	-1	-0.825	-0.878	43.047	-0.013	-0.013	0.000	0.000	0.000	0.000
308	B	320	GLY	0	0.062	0.013	42.378	0.000	0.000	0.000	0.000	0.000	0.000
309	B	321	SER	0	-0.038	-0.036	42.996	-0.003	-0.003	0.000	0.000	0.000	0.000
310	B	322	ILE	0	-0.064	-0.030	43.191	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	323	TYR	0	0.002	-0.010	40.081	-0.001	-0.001	0.000	0.000	0.000	0.000
312	B	324	GLY	0	-0.012	0.006	44.085	-0.003	-0.003	0.000	0.000	0.000	0.000
313	B	325	TYR	0	-0.058	-0.026	39.126	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	326	PRO	0	-0.014	-0.004	45.128	0.003	0.003	0.000	0.000	0.000	0.000
315	B	327	THR	0	0.018	-0.005	45.685	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	328	THR	0	-0.032	-0.005	47.416	0.002	0.002	0.000	0.000	0.000	0.000
317	B	329	GLY	0	0.024	0.024	44.628	0.002	0.002	0.000	0.000	0.000	0.000
318	B	330	GLY	0	-0.003	-0.005	44.309	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	331	ARG	1	0.793	0.903	40.996	0.057	0.057	0.000	0.000	0.000	0.000
320	B	332	PHE	0	-0.001	-0.027	41.734	0.001	0.001	0.000	0.000	0.000	0.000
321	B	333	GLY	0	0.054	0.018	42.865	-0.002	-0.002	0.000	0.000	0.000	0.000
322	B	334	LYS	1	0.889	0.970	43.345	0.039	0.039	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:GLY)