FMO DATABASE

FMODB ID: LZNK9

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:

Apendix: None

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	322
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4953642.919917
FMO2-HF: Nuclear repulsion	4827164.569344
FMO2-HF: Total energy	-126478.350573
FMO2-MP2: Total energy	-126848.292666

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.
-10.438	-6.577	7.231	-6.29	-4.802	-0.026

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 : 0.001 / q_NPA : -0.012

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	0.050	3.847	0.692	2.464	-0.014	-0.987	-0.771	0.002
4	B	16	VAL	0	-0.037	-0.023	6.967	0.081	0.081	0.000	0.000	0.000	0.000
5	B	17	ALA	0	0.027	-0.008	9.675	0.143	0.143	0.000	0.000	0.000	0.000
6	B	18	ALA	0	-0.010	-0.003	13.373	0.005	0.005	0.000	0.000	0.000	0.000
7	B	19	ILE	0	-0.004	0.003	16.195	0.038	0.038	0.000	0.000	0.000	0.000
8	B	20	GLN	0	0.027	0.010	19.777	0.025	0.025	0.000	0.000	0.000	0.000
9	B	21	PHE	0	-0.003	-0.019	22.727	0.012	0.012	0.000	0.000	0.000	0.000
10	B	22	PRO	0	-0.040	0.000	25.006	0.017	0.017	0.000	0.000	0.000	0.000
11	B	23	VAL	0	-0.008	-0.002	28.835	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	24	PRO	0	-0.006	-0.010	30.612	0.011	0.011	0.000	0.000	0.000	0.000
13	B	25	ILE	0	0.005	0.005	34.273	0.002	0.002	0.000	0.000	0.000	0.000
14	B	26	VAL	0	-0.032	0.007	33.907	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	27	ASN	0	-0.013	-0.018	37.181	0.011	0.011	0.000	0.000	0.000	0.000
16	B	28	SER	0	-0.052	-0.038	39.753	0.005	0.005	0.000	0.000	0.000	0.000
17	B	29	ARG	1	0.853	0.914	35.353	0.119	0.119	0.000	0.000	0.000	0.000
18	B	30	LYS	1	0.911	0.941	37.364	0.109	0.109	0.000	0.000	0.000	0.000
19	B	31	ASP	-1	-0.809	-0.881	36.700	-0.112	-0.112	0.000	0.000	0.000	0.000
20	B	32	ILE	0	0.003	0.024	32.799	-0.008	-0.008	0.000	0.000	0.000	0.000
21	B	33	ASP	-1	-0.843	-0.939	32.451	-0.150	-0.150	0.000	0.000	0.000	0.000
22	B	34	HIS	0	-0.035	-0.009	32.704	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	35	ASN	0	-0.018	-0.021	29.659	-0.012	-0.012	0.000	0.000	0.000	0.000
24	B	36	ILE	0	0.016	0.020	28.149	-0.017	-0.017	0.000	0.000	0.000	0.000
25	B	37	GLU	-1	-0.796	-0.884	27.633	-0.243	-0.243	0.000	0.000	0.000	0.000
26	B	38	SER	0	-0.050	-0.017	28.243	-0.021	-0.021	0.000	0.000	0.000	0.000
27	B	39	ILE	0	0.006	0.023	22.933	-0.020	-0.020	0.000	0.000	0.000	0.000
28	B	40	ILE	0	0.009	0.008	23.428	-0.037	-0.037	0.000	0.000	0.000	0.000
29	B	41	ARG	1	0.829	0.893	23.753	0.194	0.194	0.000	0.000	0.000	0.000
30	B	42	THR	0	-0.023	-0.028	21.503	-0.012	-0.012	0.000	0.000	0.000	0.000
31	B	43	LEU	0	-0.018	0.011	18.477	-0.034	-0.034	0.000	0.000	0.000	0.000
32	B	44	HIS	0	0.020	-0.002	19.197	-0.081	-0.081	0.000	0.000	0.000	0.000
33	B	45	ALA	0	-0.027	-0.010	20.741	-0.025	-0.025	0.000	0.000	0.000	0.000
34	B	46	THR	0	-0.025	-0.025	15.842	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	47	LYS	1	0.822	0.904	12.692	1.152	1.152	0.000	0.000	0.000	0.000
36	B	48	ALA	0	-0.031	-0.012	16.809	-0.038	-0.038	0.000	0.000	0.000	0.000
37	B	49	GLY	0	-0.022	-0.003	18.688	0.011	0.011	0.000	0.000	0.000	0.000
38	B	50	TYR	0	-0.020	-0.012	13.104	0.021	0.021	0.000	0.000	0.000	0.000
39	B	51	PRO	0	0.043	0.020	13.581	-0.158	-0.158	0.000	0.000	0.000	0.000
40	B	52	GLY	0	-0.005	-0.004	10.289	-0.036	-0.036	0.000	0.000	0.000	0.000
41	B	53	VAL	0	-0.036	-0.001	9.124	-0.464	-0.464	0.000	0.000	0.000	0.000
42	B	54	GLU	-1	-0.828	-0.925	6.505	-3.554	-3.554	0.000	0.000	0.000	0.000
43	B	55	LEU	0	-0.047	-0.015	9.675	0.259	0.259	0.000	0.000	0.000	0.000
44	B	56	ILE	0	0.014	0.012	11.247	0.034	0.034	0.000	0.000	0.000	0.000
45	B	57	ILE	0	-0.019	-0.013	12.524	0.062	0.062	0.000	0.000	0.000	0.000
46	B	58	PHE	0	0.036	0.008	16.561	0.028	0.028	0.000	0.000	0.000	0.000
47	B	59	PRO	0	0.003	0.006	20.370	0.013	0.013	0.000	0.000	0.000	0.000
48	B	60	GLU	-1	-0.678	-0.805	22.456	-0.103	-0.103	0.000	0.000	0.000	0.000
49	B	61	TYR	0	-0.007	-0.032	25.203	0.002	0.002	0.000	0.000	0.000	0.000
50	B	62	SER	0	-0.029	-0.019	24.548	0.002	0.002	0.000	0.000	0.000	0.000
51	B	63	THR	0	0.061	0.039	26.645	-0.007	-0.007	0.000	0.000	0.000	0.000
52	B	64	GLN	0	-0.026	-0.035	28.951	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	65	GLY	0	0.026	0.020	31.361	0.009	0.009	0.000	0.000	0.000	0.000
54	B	66	LEU	0	-0.006	-0.012	30.969	0.001	0.001	0.000	0.000	0.000	0.000
55	B	67	ASN	0	-0.020	-0.007	34.870	0.011	0.011	0.000	0.000	0.000	0.000
56	B	68	THR	0	0.049	0.014	37.883	-0.001	-0.001	0.000	0.000	0.000	0.000
57	B	69	ALA	0	-0.003	0.015	39.669	0.003	0.003	0.000	0.000	0.000	0.000
58	B	70	LYS	1	0.820	0.876	40.740	0.081	0.081	0.000	0.000	0.000	0.000
59	B	71	TRP	0	-0.024	0.019	33.589	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	72	LEU	0	0.025	0.024	37.094	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	73	SER	0	0.006	-0.007	39.518	0.001	0.001	0.000	0.000	0.000	0.000
62	B	74	GLU	-1	-0.777	-0.891	39.706	-0.083	-0.083	0.000	0.000	0.000	0.000
63	B	75	GLU	-1	-0.803	-0.873	39.976	-0.092	-0.092	0.000	0.000	0.000	0.000
64	B	76	PHE	0	0.011	-0.010	36.528	-0.007	-0.007	0.000	0.000	0.000	0.000
65	B	77	LEU	0	-0.024	0.023	35.207	-0.007	-0.007	0.000	0.000	0.000	0.000
66	B	78	LEU	0	-0.034	-0.014	30.753	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	79	ASP	-1	-0.835	-0.904	32.882	-0.108	-0.108	0.000	0.000	0.000	0.000
68	B	80	VAL	0	-0.005	0.016	26.728	-0.013	-0.013	0.000	0.000	0.000	0.000
69	B	81	PRO	0	0.037	0.008	27.883	0.009	0.009	0.000	0.000	0.000	0.000
70	B	82	GLY	0	0.043	0.010	29.292	0.017	0.017	0.000	0.000	0.000	0.000
71	B	83	LYS	1	0.859	0.916	30.404	0.124	0.124	0.000	0.000	0.000	0.000
72	B	84	GLU	-1	-0.742	-0.861	30.138	-0.157	-0.157	0.000	0.000	0.000	0.000
73	B	85	THR	0	0.010	-0.002	26.019	-0.009	-0.009	0.000	0.000	0.000	0.000
74	B	86	GLU	-1	-0.869	-0.928	25.900	-0.254	-0.254	0.000	0.000	0.000	0.000
75	B	87	LEU	0	-0.021	-0.001	27.166	-0.016	-0.016	0.000	0.000	0.000	0.000
76	B	88	TYR	0	-0.003	-0.019	22.836	-0.020	-0.020	0.000	0.000	0.000	0.000
77	B	89	ALA	0	0.037	0.028	22.399	-0.043	-0.043	0.000	0.000	0.000	0.000
78	B	90	LYS	1	0.809	0.889	22.642	0.257	0.257	0.000	0.000	0.000	0.000
79	B	91	ALA	0	0.019	0.012	22.494	-0.023	-0.023	0.000	0.000	0.000	0.000
80	B	92	CYS	0	-0.027	-0.007	18.168	-0.037	-0.037	0.000	0.000	0.000	0.000
81	B	93	LYS	1	0.833	0.908	18.589	0.288	0.288	0.000	0.000	0.000	0.000
82	B	94	GLU	-1	-0.861	-0.920	20.617	-0.345	-0.345	0.000	0.000	0.000	0.000
83	B	95	ALA	0	-0.003	0.000	17.943	-0.015	-0.015	0.000	0.000	0.000	0.000
84	B	96	LYS	1	0.796	0.890	15.391	0.502	0.502	0.000	0.000	0.000	0.000
85	B	97	VAL	0	-0.014	-0.006	13.362	-0.152	-0.152	0.000	0.000	0.000	0.000
86	B	98	TYR	0	0.035	0.007	10.518	0.094	0.094	0.000	0.000	0.000	0.000
87	B	99	GLY	0	0.009	0.005	13.937	-0.039	-0.039	0.000	0.000	0.000	0.000
88	B	100	VAL	0	-0.031	-0.013	14.916	0.045	0.045	0.000	0.000	0.000	0.000
89	B	101	PHE	0	0.033	0.008	17.810	0.008	0.008	0.000	0.000	0.000	0.000
90	B	102	SER	0	0.004	0.007	21.540	0.021	0.021	0.000	0.000	0.000	0.000
91	B	103	ILE	0	-0.011	-0.013	24.620	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	104	MET	0	-0.046	0.001	28.073	0.012	0.012	0.000	0.000	0.000	0.000
93	B	105	GLU	-1	-0.718	-0.813	29.789	-0.122	-0.122	0.000	0.000	0.000	0.000
94	B	106	ARG	1	0.815	0.878	32.340	0.109	0.109	0.000	0.000	0.000	0.000
95	B	107	ASN	0	0.007	-0.007	35.086	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	108	PRO	0	0.001	-0.005	34.977	0.001	0.001	0.000	0.000	0.000	0.000
97	B	109	ASP	-1	-0.802	-0.867	37.920	-0.043	-0.043	0.000	0.000	0.000	0.000
98	B	110	SER	0	0.040	0.010	40.736	0.000	0.000	0.000	0.000	0.000	0.000
99	B	111	ASN	0	-0.095	-0.060	42.990	0.003	0.003	0.000	0.000	0.000	0.000
100	B	112	LYS	1	0.862	0.930	38.358	0.048	0.048	0.000	0.000	0.000	0.000
101	B	113	ASN	0	0.032	-0.002	38.242	-0.004	-0.004	0.000	0.000	0.000	0.000
102	B	114	PRO	0	-0.032	0.007	35.167	0.000	0.000	0.000	0.000	0.000	0.000
103	B	115	TYR	0	-0.016	-0.026	30.889	0.006	0.006	0.000	0.000	0.000	0.000
104	B	116	ASN	0	-0.012	-0.013	27.875	-0.016	-0.016	0.000	0.000	0.000	0.000
105	B	117	THR	0	-0.003	-0.034	25.996	0.011	0.011	0.000	0.000	0.000	0.000
106	B	118	ALA	0	-0.011	0.001	21.331	-0.010	-0.010	0.000	0.000	0.000	0.000
107	B	119	ILE	0	-0.029	-0.019	21.346	0.016	0.016	0.000	0.000	0.000	0.000
108	B	120	ILE	0	0.004	-0.001	14.724	-0.024	-0.024	0.000	0.000	0.000	0.000
109	B	121	ILE	0	-0.024	-0.005	17.683	0.038	0.038	0.000	0.000	0.000	0.000
110	B	122	ASP	-1	-0.756	-0.875	15.250	-0.617	-0.617	0.000	0.000	0.000	0.000
111	B	123	PRO	0	0.037	0.024	12.816	0.055	0.055	0.000	0.000	0.000	0.000
112	B	124	GLN	0	-0.027	-0.018	15.124	0.026	0.026	0.000	0.000	0.000	0.000
113	B	125	GLY	0	-0.015	0.002	19.012	0.050	0.050	0.000	0.000	0.000	0.000
114	B	126	GLU	-1	-0.862	-0.925	19.988	-0.266	-0.266	0.000	0.000	0.000	0.000
115	B	127	ILE	0	-0.018	-0.024	19.746	-0.038	-0.038	0.000	0.000	0.000	0.000
116	B	128	ILE	0	-0.023	-0.005	14.776	0.029	0.029	0.000	0.000	0.000	0.000
117	B	129	LEU	0	-0.025	-0.004	17.154	0.033	0.033	0.000	0.000	0.000	0.000
118	B	130	LYS	1	0.803	0.883	19.991	0.116	0.116	0.000	0.000	0.000	0.000
119	B	131	TYR	0	-0.024	-0.041	21.931	0.020	0.020	0.000	0.000	0.000	0.000
120	B	132	ARG	1	0.781	0.856	23.857	0.083	0.083	0.000	0.000	0.000	0.000
121	B	133	LYS	1	0.786	0.875	26.644	0.083	0.083	0.000	0.000	0.000	0.000
122	B	134	LEU	0	0.001	0.013	25.516	0.006	0.006	0.000	0.000	0.000	0.000
123	B	135	PHE	0	-0.013	-0.004	27.507	0.008	0.008	0.000	0.000	0.000	0.000
124	B	136	PRO	0	0.036	0.025	30.001	-0.003	-0.003	0.000	0.000	0.000	0.000
125	B	137	TRP	0	-0.001	0.007	31.115	0.006	0.006	0.000	0.000	0.000	0.000
126	B	138	ASN	0	-0.055	-0.019	32.879	-0.002	-0.002	0.000	0.000	0.000	0.000
127	B	139	PRO	0	-0.004	-0.008	36.371	0.003	0.003	0.000	0.000	0.000	0.000
128	B	140	ILE	0	0.032	0.012	35.336	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	141	GLU	-1	-0.782	-0.859	31.220	-0.074	-0.074	0.000	0.000	0.000	0.000
130	B	142	PRO	0	-0.017	0.005	35.873	0.005	0.005	0.000	0.000	0.000	0.000
131	B	143	TRP	0	-0.046	-0.036	32.514	0.000	0.000	0.000	0.000	0.000	0.000
132	B	144	TYR	0	0.000	-0.008	35.029	0.008	0.008	0.000	0.000	0.000	0.000
133	B	145	PRO	0	-0.006	-0.004	32.309	-0.006	-0.006	0.000	0.000	0.000	0.000
134	B	146	GLY	0	-0.008	-0.016	29.211	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	147	ASP	-1	-0.817	-0.884	30.262	-0.061	-0.061	0.000	0.000	0.000	0.000
136	B	148	LEU	0	-0.044	-0.023	26.136	0.005	0.005	0.000	0.000	0.000	0.000
137	B	149	GLY	0	0.011	0.022	26.216	0.002	0.002	0.000	0.000	0.000	0.000
138	B	150	MET	0	0.003	-0.002	20.563	-0.017	-0.017	0.000	0.000	0.000	0.000
139	B	151	PRO	0	-0.028	0.003	20.648	0.021	0.021	0.000	0.000	0.000	0.000
140	B	152	VAL	0	0.013	-0.004	15.000	-0.004	-0.004	0.000	0.000	0.000	0.000
141	B	153	CYS	0	-0.051	-0.012	14.170	0.012	0.012	0.000	0.000	0.000	0.000
142	B	154	GLU	-1	-0.821	-0.902	12.264	-0.097	-0.097	0.000	0.000	0.000	0.000
143	B	155	GLY	0	0.014	0.001	9.837	0.027	0.027	0.000	0.000	0.000	0.000
144	B	156	PRO	0	0.018	0.030	6.908	0.083	0.083	0.000	0.000	0.000	0.000
145	B	157	GLY	0	0.025	0.030	3.264	-0.196	0.046	0.068	-0.077	-0.232	0.000
146	B	158	GLY	0	-0.045	-0.019	3.430	1.194	2.250	0.042	-0.523	-0.576	-0.004
147	B	159	SER	0	-0.058	-0.060	5.971	0.764	0.764	0.000	0.000	0.000	0.000
148	B	160	LYS	1	0.800	0.890	7.373	-0.021	-0.021	0.000	0.000	0.000	0.000
149	B	161	LEU	0	0.061	0.031	9.423	0.083	0.083	0.000	0.000	0.000	0.000
150	B	162	ALA	0	0.061	0.020	12.434	0.040	0.040	0.000	0.000	0.000	0.000
151	B	163	VAL	0	-0.014	-0.010	15.389	-0.022	-0.022	0.000	0.000	0.000	0.000
152	B	164	CYS	0	-0.078	0.000	18.018	0.028	0.028	0.000	0.000	0.000	0.000
153	B	165	ILE	0	0.019	-0.014	20.922	-0.021	-0.021	0.000	0.000	0.000	0.000
154	B	166	SER	0	-0.023	-0.052	23.636	0.023	0.023	0.000	0.000	0.000	0.000
155	B	167	HIS	0	-0.035	-0.019	24.867	0.019	0.019	0.000	0.000	0.000	0.000
156	B	168	ASP	-1	-0.678	-0.823	24.148	-0.046	-0.046	0.000	0.000	0.000	0.000
157	B	169	GLY	0	0.005	-0.003	22.557	0.014	0.014	0.000	0.000	0.000	0.000
158	B	170	MET	0	-0.052	-0.005	23.193	0.018	0.018	0.000	0.000	0.000	0.000
159	B	171	ILE	0	-0.014	0.012	25.599	0.011	0.011	0.000	0.000	0.000	0.000
160	B	172	PRO	0	0.032	0.019	23.682	0.003	0.003	0.000	0.000	0.000	0.000
161	B	173	GLU	-1	-0.823	-0.914	23.595	0.083	0.083	0.000	0.000	0.000	0.000
162	B	174	LEU	0	-0.018	0.000	22.707	0.004	0.004	0.000	0.000	0.000	0.000
163	B	175	ALA	0	0.023	0.012	19.466	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	176	ARG	1	0.846	0.909	19.419	-0.175	-0.175	0.000	0.000	0.000	0.000
165	B	177	GLU	-1	-0.839	-0.917	21.165	0.054	0.054	0.000	0.000	0.000	0.000
166	B	178	ALA	0	0.010	0.000	17.589	0.001	0.001	0.000	0.000	0.000	0.000
167	B	179	ALA	0	-0.022	-0.014	16.429	0.009	0.009	0.000	0.000	0.000	0.000
168	B	180	TYR	0	-0.070	-0.028	17.466	0.036	0.036	0.000	0.000	0.000	0.000
169	B	181	LYS	1	0.770	0.876	19.558	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	182	GLY	0	0.024	0.014	15.925	-0.030	-0.030	0.000	0.000	0.000	0.000
171	B	183	CYS	0	-0.066	-0.016	13.281	0.033	0.033	0.000	0.000	0.000	0.000
172	B	184	ASN	0	-0.007	-0.022	8.298	-0.134	-0.134	0.000	0.000	0.000	0.000
173	B	185	VAL	0	-0.003	-0.003	6.989	0.138	0.138	0.000	0.000	0.000	0.000
174	B	186	TYR	0	0.036	-0.009	10.280	-0.106	-0.106	0.000	0.000	0.000	0.000
175	B	187	ILE	0	-0.004	-0.004	12.630	0.001	0.001	0.000	0.000	0.000	0.000
176	B	188	ARG	1	0.809	0.865	15.381	0.051	0.051	0.000	0.000	0.000	0.000
177	B	189	ILE	0	0.038	0.038	18.673	-0.006	-0.006	0.000	0.000	0.000	0.000
178	B	190	SER	0	-0.003	-0.032	20.585	0.032	0.032	0.000	0.000	0.000	0.000
179	B	191	GLY	0	0.023	0.028	23.859	-0.016	-0.016	0.000	0.000	0.000	0.000
180	B	192	TYR	0	0.062	0.012	27.263	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	193	SER	0	0.008	0.027	27.340	0.005	0.005	0.000	0.000	0.000	0.000
182	B	194	THR	0	0.024	0.001	29.294	0.007	0.007	0.000	0.000	0.000	0.000
183	B	195	GLN	0	-0.002	-0.001	31.207	0.007	0.007	0.000	0.000	0.000	0.000
184	B	196	VAL	0	-0.042	-0.013	29.831	0.007	0.007	0.000	0.000	0.000	0.000
185	B	197	ASN	0	-0.017	-0.025	27.380	0.008	0.008	0.000	0.000	0.000	0.000
186	B	198	ASP	-1	-0.802	-0.907	26.852	0.015	0.015	0.000	0.000	0.000	0.000
187	B	199	GLN	0	-0.027	-0.026	26.726	0.006	0.006	0.000	0.000	0.000	0.000
188	B	200	TRP	0	-0.008	0.011	20.444	0.013	0.013	0.000	0.000	0.000	0.000
189	B	201	ILE	0	0.056	0.029	22.367	0.009	0.009	0.000	0.000	0.000	0.000
190	B	202	LEU	0	-0.029	-0.009	21.970	0.021	0.021	0.000	0.000	0.000	0.000
191	B	203	THR	0	0.017	-0.015	22.642	0.015	0.015	0.000	0.000	0.000	0.000
192	B	204	ASN	0	0.000	0.021	18.449	0.009	0.009	0.000	0.000	0.000	0.000
193	B	205	ARG	1	0.921	0.969	17.885	-0.151	-0.151	0.000	0.000	0.000	0.000
194	B	206	SER	0	-0.001	-0.010	18.893	0.033	0.033	0.000	0.000	0.000	0.000
195	B	207	ASN	0	-0.032	-0.031	18.868	0.033	0.033	0.000	0.000	0.000	0.000
196	B	208	ALA	0	0.030	0.041	14.803	0.006	0.006	0.000	0.000	0.000	0.000
197	B	209	TRP	0	0.042	0.012	16.197	0.050	0.050	0.000	0.000	0.000	0.000
198	B	210	HIS	0	-0.010	-0.010	18.329	0.041	0.041	0.000	0.000	0.000	0.000
199	B	211	ASN	0	-0.047	-0.021	17.109	-0.016	-0.016	0.000	0.000	0.000	0.000
200	B	212	LEU	0	-0.011	0.021	14.786	0.028	0.028	0.000	0.000	0.000	0.000
201	B	213	MET	0	-0.034	-0.003	11.701	0.089	0.089	0.000	0.000	0.000	0.000
202	B	214	TYR	0	0.022	0.002	7.136	0.187	0.187	0.000	0.000	0.000	0.000
203	B	215	THR	0	-0.060	-0.031	10.891	-0.078	-0.078	0.000	0.000	0.000	0.000
204	B	216	VAL	0	0.013	0.007	10.353	0.001	0.001	0.000	0.000	0.000	0.000
205	B	217	SER	0	-0.017	-0.017	13.607	-0.023	-0.023	0.000	0.000	0.000	0.000
206	B	218	VAL	0	0.014	0.002	17.334	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	219	ASN	0	-0.035	-0.012	19.546	0.014	0.014	0.000	0.000	0.000	0.000
208	B	220	LEU	0	-0.016	-0.005	23.326	-0.015	-0.015	0.000	0.000	0.000	0.000
209	B	221	ALA	0	0.009	0.028	25.772	0.015	0.015	0.000	0.000	0.000	0.000
210	B	222	GLY	0	0.045	0.014	27.471	0.014	0.014	0.000	0.000	0.000	0.000
211	B	223	TYR	0	-0.017	-0.010	30.107	-0.010	-0.010	0.000	0.000	0.000	0.000
212	B	224	ASP	-1	-0.786	-0.911	33.496	-0.060	-0.060	0.000	0.000	0.000	0.000
213	B	225	ASN	0	-0.034	-0.011	36.404	-0.004	-0.004	0.000	0.000	0.000	0.000
214	B	226	VAL	0	-0.051	-0.017	37.185	0.002	0.002	0.000	0.000	0.000	0.000
215	B	227	PHE	0	-0.022	-0.019	36.237	0.000	0.000	0.000	0.000	0.000	0.000
216	B	228	TYR	0	-0.056	-0.041	32.311	0.000	0.000	0.000	0.000	0.000	0.000
217	B	229	TYR	0	0.001	0.008	30.307	-0.009	-0.009	0.000	0.000	0.000	0.000
218	B	230	PHE	0	-0.045	-0.027	29.488	0.012	0.012	0.000	0.000	0.000	0.000
219	B	231	GLY	0	-0.015	0.004	25.371	0.008	0.008	0.000	0.000	0.000	0.000
220	B	232	GLU	-1	-0.813	-0.887	23.191	-0.051	-0.051	0.000	0.000	0.000	0.000
221	B	233	GLY	0	-0.020	-0.010	19.134	0.015	0.015	0.000	0.000	0.000	0.000
222	B	234	GLN	0	-0.010	-0.010	17.325	-0.002	-0.002	0.000	0.000	0.000	0.000
223	B	235	ILE	0	0.015	0.013	10.528	-0.029	-0.029	0.000	0.000	0.000	0.000
224	B	236	CYS	0	-0.028	0.013	13.205	0.034	0.034	0.000	0.000	0.000	0.000
225	B	237	ASN	0	0.051	0.004	10.230	0.185	0.185	0.000	0.000	0.000	0.000
226	B	238	PHE	0	0.022	0.015	9.372	-0.127	-0.127	0.000	0.000	0.000	0.000
227	B	239	ASP	-1	-0.821	-0.881	12.995	0.510	0.510	0.000	0.000	0.000	0.000
228	B	240	GLY	0	0.027	0.015	15.529	-0.059	-0.059	0.000	0.000	0.000	0.000
229	B	241	THR	0	-0.076	-0.050	15.680	-0.087	-0.087	0.000	0.000	0.000	0.000
230	B	242	THR	0	-0.042	-0.049	15.110	0.029	0.029	0.000	0.000	0.000	0.000
231	B	243	LEU	0	-0.038	-0.009	9.898	0.017	0.017	0.000	0.000	0.000	0.000
232	B	244	VAL	0	-0.017	-0.005	12.389	-0.024	-0.024	0.000	0.000	0.000	0.000
233	B	245	GLN	0	-0.056	-0.046	15.257	0.026	0.026	0.000	0.000	0.000	0.000
234	B	246	GLY	0	0.009	0.027	18.717	-0.009	-0.009	0.000	0.000	0.000	0.000
235	B	247	HIS	0	-0.016	-0.012	20.877	0.029	0.029	0.000	0.000	0.000	0.000
236	B	248	ARG	1	0.881	0.927	24.563	0.029	0.029	0.000	0.000	0.000	0.000
237	B	249	ASN	0	-0.065	-0.036	26.160	0.007	0.007	0.000	0.000	0.000	0.000
238	B	250	PRO	0	0.002	-0.014	25.600	-0.014	-0.014	0.000	0.000	0.000	0.000
239	B	251	TRP	0	-0.043	-0.025	23.969	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	252	GLU	-1	-0.755	-0.850	21.364	-0.153	-0.153	0.000	0.000	0.000	0.000
241	B	253	ILE	0	-0.028	-0.020	16.381	-0.012	-0.012	0.000	0.000	0.000	0.000
242	B	254	VAL	0	0.027	0.023	14.891	-0.008	-0.008	0.000	0.000	0.000	0.000
243	B	255	THR	0	-0.036	-0.013	11.973	-0.033	-0.033	0.000	0.000	0.000	0.000
244	B	256	GLY	0	0.037	0.007	9.639	0.175	0.175	0.000	0.000	0.000	0.000
245	B	257	GLU	-1	-0.910	-0.950	3.537	-5.036	-4.864	0.018	-0.209	0.019	-0.001
246	B	258	ILE	0	-0.036	-0.009	4.332	0.817	0.952	-0.001	-0.049	-0.085	0.000
247	B	259	TYR	0	0.064	0.014	2.260	-1.526	-1.140	6.671	-4.322	-2.735	-0.022
248	B	260	PRO	0	0.031	0.024	2.619	-0.752	-0.654	0.447	-0.123	-0.422	-0.001
249	B	261	LYS	1	0.963	0.974	4.929	-2.032	-2.032	0.000	0.000	0.000	0.000
250	B	262	MET	0	-0.040	-0.018	5.717	-0.807	-0.807	0.000	0.000	0.000	0.000
251	B	263	ALA	0	0.034	0.035	8.170	-0.475	-0.475	0.000	0.000	0.000	0.000
252	B	264	ASP	-1	-0.813	-0.904	9.481	0.713	0.713	0.000	0.000	0.000	0.000
253	B	265	ASN	0	-0.025	-0.017	10.533	-0.277	-0.277	0.000	0.000	0.000	0.000
254	B	266	ALA	0	0.015	0.029	12.270	-0.176	-0.176	0.000	0.000	0.000	0.000
255	B	267	ARG	1	0.805	0.889	12.657	-0.657	-0.657	0.000	0.000	0.000	0.000
256	B	268	LEU	0	-0.046	-0.013	14.104	-0.093	-0.093	0.000	0.000	0.000	0.000
257	B	269	SER	0	-0.050	-0.030	15.908	-0.048	-0.048	0.000	0.000	0.000	0.000
258	B	270	TRP	0	-0.019	-0.008	15.902	-0.032	-0.032	0.000	0.000	0.000	0.000
259	B	271	GLY	0	0.001	-0.001	19.647	-0.023	-0.023	0.000	0.000	0.000	0.000
260	B	272	LEU	0	-0.049	-0.023	23.323	-0.036	-0.036	0.000	0.000	0.000	0.000
261	B	273	GLU	-1	-0.802	-0.916	20.202	0.411	0.411	0.000	0.000	0.000	0.000
262	B	274	ASN	0	-0.042	-0.010	19.418	-0.009	-0.009	0.000	0.000	0.000	0.000
263	B	275	ASN	0	0.012	-0.022	21.263	-0.045	-0.045	0.000	0.000	0.000	0.000
264	B	276	ILE	0	-0.025	-0.003	18.158	-0.036	-0.036	0.000	0.000	0.000	0.000
265	B	277	TYR	0	0.002	0.017	21.705	-0.031	-0.031	0.000	0.000	0.000	0.000
266	B	278	ASN	0	0.008	-0.027	23.387	-0.023	-0.023	0.000	0.000	0.000	0.000
267	B	279	LEU	0	-0.020	0.000	25.873	-0.018	-0.018	0.000	0.000	0.000	0.000
268	B	280	GLY	0	0.018	0.012	27.088	-0.018	-0.018	0.000	0.000	0.000	0.000
269	B	281	HIS	1	0.817	0.914	26.224	-0.190	-0.190	0.000	0.000	0.000	0.000
270	B	282	ARG	1	0.938	0.977	29.662	-0.108	-0.108	0.000	0.000	0.000	0.000
271	B	283	GLY	0	0.049	0.022	31.661	-0.008	-0.008	0.000	0.000	0.000	0.000
272	B	284	TYR	0	-0.017	-0.014	26.541	-0.010	-0.010	0.000	0.000	0.000	0.000
273	B	285	VAL	0	-0.017	0.002	31.406	0.000	0.000	0.000	0.000	0.000	0.000
274	B	286	ALA	0	-0.020	-0.005	33.732	-0.006	-0.006	0.000	0.000	0.000	0.000
275	B	287	LYS	1	0.842	0.914	35.867	-0.119	-0.119	0.000	0.000	0.000	0.000
276	B	288	PRO	0	0.054	0.019	34.305	0.008	0.008	0.000	0.000	0.000	0.000
277	B	289	GLY	0	0.025	0.024	31.039	-0.007	-0.007	0.000	0.000	0.000	0.000
278	B	290	GLY	0	0.012	0.006	31.145	0.006	0.006	0.000	0.000	0.000	0.000
279	B	291	GLU	-1	-0.874	-0.928	32.907	0.097	0.097	0.000	0.000	0.000	0.000
280	B	292	HIS	0	-0.029	-0.021	31.619	0.012	0.012	0.000	0.000	0.000	0.000
281	B	293	ASP	-1	-0.816	-0.871	32.926	0.079	0.079	0.000	0.000	0.000	0.000
282	B	294	ALA	0	0.050	0.008	31.943	0.005	0.005	0.000	0.000	0.000	0.000
283	B	295	GLY	0	-0.045	-0.021	33.565	0.003	0.003	0.000	0.000	0.000	0.000
284	B	296	LEU	0	-0.031	-0.013	32.511	-0.003	-0.003	0.000	0.000	0.000	0.000
285	B	297	THR	0	0.009	0.002	36.695	0.000	0.000	0.000	0.000	0.000	0.000
286	B	298	TYR	0	0.018	-0.023	30.745	0.000	0.000	0.000	0.000	0.000	0.000
287	B	299	ILE	0	0.029	0.023	30.801	-0.004	-0.004	0.000	0.000	0.000	0.000
288	B	300	LYS	1	0.867	0.911	34.262	-0.075	-0.075	0.000	0.000	0.000	0.000
289	B	301	ASP	-1	-0.853	-0.923	37.087	0.037	0.037	0.000	0.000	0.000	0.000
290	B	302	LEU	0	-0.009	-0.005	31.975	-0.005	-0.005	0.000	0.000	0.000	0.000
291	B	303	ALA	0	-0.012	-0.002	33.996	-0.005	-0.005	0.000	0.000	0.000	0.000
292	B	304	ALA	0	-0.049	-0.020	35.292	-0.004	-0.004	0.000	0.000	0.000	0.000
293	B	305	GLY	0	-0.011	0.002	37.734	-0.003	-0.003	0.000	0.000	0.000	0.000
294	B	306	LYS	1	0.840	0.900	39.101	-0.037	-0.037	0.000	0.000	0.000	0.000
295	B	307	TYR	0	-0.042	-0.016	35.548	0.001	0.001	0.000	0.000	0.000	0.000
296	B	308	LYS	1	0.856	0.922	39.586	-0.017	-0.017	0.000	0.000	0.000	0.000
297	B	309	LEU	0	-0.003	0.003	38.145	0.004	0.004	0.000	0.000	0.000	0.000
298	B	310	PRO	0	-0.010	-0.018	42.096	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	311	TRP	0	0.022	0.009	39.801	0.000	0.000	0.000	0.000	0.000	0.000
300	B	312	GLU	-1	-0.820	-0.924	41.980	0.012	0.012	0.000	0.000	0.000	0.000
301	B	313	ASP	-1	-0.830	-0.902	44.984	0.009	0.009	0.000	0.000	0.000	0.000
302	B	314	HIS	0	-0.005	-0.003	48.294	-0.003	-0.003	0.000	0.000	0.000	0.000
303	B	315	MET	0	-0.069	-0.017	40.423	0.000	0.000	0.000	0.000	0.000	0.000
304	B	316	LYS	1	0.959	0.963	46.001	-0.006	-0.006	0.000	0.000	0.000	0.000
305	B	317	ILE	0	0.026	0.021	42.154	-0.002	-0.002	0.000	0.000	0.000	0.000
306	B	318	LYS	1	0.821	0.913	42.515	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	319	ASP	-1	-0.814	-0.878	42.968	-0.017	-0.017	0.000	0.000	0.000	0.000
308	B	320	GLY	0	0.068	0.018	42.304	0.000	0.000	0.000	0.000	0.000	0.000
309	B	321	SER	0	-0.048	-0.037	43.018	-0.002	-0.002	0.000	0.000	0.000	0.000
310	B	322	ILE	0	-0.053	-0.025	43.046	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	323	TYR	0	0.002	-0.009	40.336	0.000	0.000	0.000	0.000	0.000	0.000
312	B	324	GLY	0	-0.008	0.006	43.976	-0.003	-0.003	0.000	0.000	0.000	0.000
313	B	325	TYR	0	-0.064	-0.037	38.986	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	326	PRO	0	-0.016	-0.002	44.948	0.003	0.003	0.000	0.000	0.000	0.000
315	B	327	THR	0	0.022	-0.012	46.002	-0.001	-0.001	0.000	0.000	0.000	0.000
316	B	328	THR	0	-0.043	-0.016	47.560	0.001	0.001	0.000	0.000	0.000	0.000
317	B	329	GLY	0	0.008	0.025	44.261	0.001	0.001	0.000	0.000	0.000	0.000
318	B	330	GLY	0	0.022	0.004	44.022	0.000	0.000	0.000	0.000	0.000	0.000
319	B	331	ARG	1	0.748	0.869	40.829	0.064	0.064	0.000	0.000	0.000	0.000
320	B	332	PHE	0	0.027	0.006	41.513	0.000	0.000	0.000	0.000	0.000	0.000
321	B	333	GLY	0	0.018	-0.002	43.003	-0.003	-0.003	0.000	0.000	0.000	0.000
322	B	334	LYS	1	0.895	0.964	43.260	0.044	0.044	0.000	0.000	0.000	0.000

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