FMO DATABASE

FMODB ID: 6N4RZ

Calculation Name: 5HUS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HUS

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1D8

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	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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4189272.936211
FMO2-HF: Nuclear repulsion	4074774.566201
FMO2-HF: Total energy	-114498.37001
FMO2-MP2: Total energy	-114833.822561

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:1:GLY)

Summations of interaction energy for fragment #1(A:1: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.
-11.439	-5.104	3.434	-4.55	-5.218	-0.019

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : 0.003

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	3	LEU	0	-0.022	0.007	3.269	-2.990	-0.157	0.070	-1.441	-1.463	0.006
4	A	4	VAL	0	0.017	0.016	5.260	-1.051	-1.056	-0.001	-0.006	0.013	0.000
5	A	5	PRO	0	0.027	-0.004	7.168	0.256	0.256	0.000	0.000	0.000	0.000
6	A	6	PHE	0	0.011	0.015	8.530	-0.110	-0.110	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.027	0.006	11.336	-0.103	-0.103	0.000	0.000	0.000	0.000
8	A	8	LYS	1	1.005	0.982	14.403	-0.130	-0.130	0.000	0.000	0.000	0.000
9	A	9	ASN	0	0.009	0.008	17.839	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.061	0.048	15.160	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.018	0.006	17.121	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.881	0.921	18.635	-0.163	-0.163	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.888	-0.938	20.008	0.185	0.185	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.096	-0.046	19.171	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.056	-0.032	21.259	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.049	0.010	24.172	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.040	-0.024	25.635	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.052	-0.032	28.347	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.061	0.030	31.397	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.860	0.946	29.892	-0.090	-0.090	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.946	0.975	24.652	-0.127	-0.127	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.008	0.009	23.799	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.000	-0.007	19.552	0.024	0.024	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.009	-0.001	19.683	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.010	-0.018	17.178	0.037	0.037	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.028	0.022	15.868	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.023	-0.019	15.719	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.917	-0.962	17.102	0.062	0.062	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.002	-0.003	19.294	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.014	-0.007	22.586	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.023	-0.002	24.800	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.059	-0.016	25.831	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.015	0.015	26.197	0.003	0.003	0.000	0.000	0.000	0.000
34	A	47	LYS	1	0.935	0.964	15.346	-0.052	-0.052	0.000	0.000	0.000	0.000
35	A	48	VAL	0	0.033	0.003	13.936	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	49	ASN	0	-0.017	-0.005	10.932	0.013	0.013	0.000	0.000	0.000	0.000
37	A	50	VAL	0	-0.022	-0.010	15.162	0.012	0.012	0.000	0.000	0.000	0.000
38	A	51	ILE	0	-0.008	0.009	18.682	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	52	ASP	-1	-0.756	-0.872	21.295	0.061	0.061	0.000	0.000	0.000	0.000
40	A	53	PRO	0	0.020	-0.006	24.770	0.007	0.007	0.000	0.000	0.000	0.000
41	A	54	SER	0	-0.054	-0.026	26.823	0.003	0.003	0.000	0.000	0.000	0.000
42	A	55	GLY	0	-0.029	-0.020	24.961	0.001	0.001	0.000	0.000	0.000	0.000
43	A	56	LEU	0	0.015	0.010	21.094	0.006	0.006	0.000	0.000	0.000	0.000
44	A	57	VAL	0	0.005	-0.004	23.786	0.007	0.007	0.000	0.000	0.000	0.000
45	A	58	ARG	1	0.939	0.978	26.179	-0.062	-0.062	0.000	0.000	0.000	0.000
46	A	59	LEU	0	-0.064	-0.042	20.933	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	60	LEU	0	-0.046	-0.007	20.663	0.014	0.014	0.000	0.000	0.000	0.000
48	A	61	SER	0	0.017	0.006	24.619	0.000	0.000	0.000	0.000	0.000	0.000
49	A	62	ASP	-1	-0.811	-0.902	26.911	0.087	0.087	0.000	0.000	0.000	0.000
50	A	63	LEU	0	-0.067	-0.038	22.211	0.002	0.002	0.000	0.000	0.000	0.000
51	A	64	VAL	0	-0.056	-0.001	26.205	0.000	0.000	0.000	0.000	0.000	0.000
52	A	65	GLU	-1	-0.963	-0.972	28.329	0.071	0.071	0.000	0.000	0.000	0.000
53	A	66	SER	0	-0.106	-0.075	28.434	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	67	GLN	0	-0.004	-0.022	31.033	0.000	0.000	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.916	-0.942	30.244	0.109	0.109	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.017	-0.005	25.515	0.015	0.015	0.000	0.000	0.000	0.000
57	A	70	PHE	0	0.009	-0.001	27.001	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	71	VAL	0	0.031	0.014	22.692	0.014	0.014	0.000	0.000	0.000	0.000
59	A	72	TYR	0	-0.031	-0.057	23.613	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	73	LEU	0	-0.021	0.002	21.102	0.017	0.017	0.000	0.000	0.000	0.000
61	A	74	LEU	0	-0.036	-0.014	19.071	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	75	SER	0	0.045	0.014	20.570	0.003	0.003	0.000	0.000	0.000	0.000
63	A	76	TYR	0	0.041	0.003	18.353	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	77	LEU	0	0.015	0.014	23.748	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	78	GLN	0	0.098	0.050	26.675	0.005	0.005	0.000	0.000	0.000	0.000
66	A	79	ARG	1	0.860	0.915	30.238	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	80	SER	0	0.027	0.016	32.298	0.002	0.002	0.000	0.000	0.000	0.000
68	A	81	ASP	-1	-0.837	-0.919	30.005	0.040	0.040	0.000	0.000	0.000	0.000
69	A	82	LEU	0	-0.018	-0.017	26.139	0.002	0.002	0.000	0.000	0.000	0.000
70	A	83	ASP	-1	-0.787	-0.888	30.166	0.057	0.057	0.000	0.000	0.000	0.000
71	A	84	ILE	0	-0.071	-0.036	33.479	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	85	MET	0	-0.089	-0.033	26.451	0.001	0.001	0.000	0.000	0.000	0.000
73	A	86	PHE	0	0.041	0.006	25.345	0.001	0.001	0.000	0.000	0.000	0.000
74	A	87	LYS	1	0.965	1.005	31.421	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	88	ARG	1	0.869	0.925	34.443	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	89	TYR	0	-0.036	-0.019	30.656	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	90	PRO	0	0.025	0.021	31.547	0.004	0.004	0.000	0.000	0.000	0.000
78	A	91	GLN	0	0.061	0.015	30.424	0.000	0.000	0.000	0.000	0.000	0.000
79	A	92	ILE	0	-0.006	0.012	25.565	0.007	0.007	0.000	0.000	0.000	0.000
80	A	93	GLY	0	0.029	0.015	27.767	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	94	LEU	0	-0.036	-0.020	26.754	0.006	0.006	0.000	0.000	0.000	0.000
82	A	95	ILE	0	0.005	0.012	23.835	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	96	ALA	0	0.014	0.001	25.429	0.003	0.003	0.000	0.000	0.000	0.000
84	A	97	GLU	-1	-0.756	-0.876	26.404	0.054	0.054	0.000	0.000	0.000	0.000
85	A	98	ASN	0	-0.061	-0.054	21.068	0.012	0.012	0.000	0.000	0.000	0.000
86	A	99	GLY	0	0.045	-0.005	23.921	0.009	0.009	0.000	0.000	0.000	0.000
87	A	100	ASN	0	-0.022	-0.010	26.288	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	101	PHE	0	-0.003	-0.003	29.287	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	102	VAL	0	0.041	0.025	28.531	0.006	0.006	0.000	0.000	0.000	0.000
90	A	103	LYS	1	0.835	0.922	30.441	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	104	LEU	0	0.046	0.016	31.078	0.004	0.004	0.000	0.000	0.000	0.000
92	A	105	ILE	0	0.059	0.031	28.673	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	106	GLY	0	-0.018	0.004	32.667	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	107	ALA	0	-0.060	-0.016	35.408	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	108	LYS	1	0.936	0.951	36.713	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	109	ASN	0	-0.045	-0.024	38.518	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	110	TRP	0	-0.026	-0.031	29.975	0.003	0.003	0.000	0.000	0.000	0.000
98	A	111	ILE	0	-0.016	-0.008	33.832	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	112	SER	0	-0.055	-0.053	33.719	0.003	0.003	0.000	0.000	0.000	0.000
100	A	113	LEU	0	-0.004	0.011	29.091	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	114	ALA	0	0.028	0.019	32.463	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	115	ASP	-1	-0.772	-0.871	33.813	0.042	0.042	0.000	0.000	0.000	0.000
103	A	116	LYS	1	0.945	0.958	37.313	-0.036	-0.036	0.000	0.000	0.000	0.000
104	A	117	ASP	-1	-0.878	-0.929	39.524	0.031	0.031	0.000	0.000	0.000	0.000
105	A	118	GLU	-1	-0.915	-0.968	35.427	0.047	0.047	0.000	0.000	0.000	0.000
106	A	119	LEU	0	-0.075	-0.034	33.983	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	120	ASN	0	-0.037	-0.041	37.595	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	121	SER	0	-0.029	0.000	40.653	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	122	TRP	0	-0.010	-0.012	35.028	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	123	MET	0	-0.021	0.009	33.184	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	124	PRO	0	0.002	0.005	36.777	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.919	-0.958	38.817	0.014	0.014	0.000	0.000	0.000	0.000
113	A	126	ILE	0	-0.020	-0.009	32.431	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	127	VAL	0	0.011	-0.003	35.154	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	128	LYS	1	0.997	1.011	36.293	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	129	LEU	0	-0.043	-0.009	33.989	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	130	VAL	0	0.029	0.006	31.878	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	131	GLU	-1	-0.924	-0.973	34.387	0.008	0.008	0.000	0.000	0.000	0.000
119	A	132	SER	0	-0.064	-0.037	37.067	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	133	LYS	1	0.775	0.873	33.363	0.000	0.000	0.000	0.000	0.000	0.000
121	A	134	VAL	0	-0.030	-0.008	33.442	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.942	-0.964	35.424	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	136	ARG	1	0.883	0.949	37.350	0.006	0.006	0.000	0.000	0.000	0.000
124	A	137	LEU	0	-0.038	-0.012	30.440	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	138	PRO	0	0.067	0.049	34.395	0.001	0.001	0.000	0.000	0.000	0.000
126	A	139	GLY	0	-0.015	-0.019	33.099	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	140	SER	0	-0.050	-0.026	30.884	0.001	0.001	0.000	0.000	0.000	0.000
128	A	141	PHE	0	0.013	-0.011	28.370	0.001	0.001	0.000	0.000	0.000	0.000
129	A	142	CYS	0	-0.007	0.002	30.841	0.001	0.001	0.000	0.000	0.000	0.000
130	A	143	GLU	-1	-0.884	-0.927	27.547	0.030	0.030	0.000	0.000	0.000	0.000
131	A	144	ALA	0	0.012	-0.001	30.815	0.002	0.002	0.000	0.000	0.000	0.000
132	A	145	LEU	0	-0.061	-0.010	28.205	0.000	0.000	0.000	0.000	0.000	0.000
133	A	146	ASP	-1	-0.850	-0.920	32.386	0.039	0.039	0.000	0.000	0.000	0.000
134	A	147	ALA	0	-0.069	-0.057	31.243	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	148	THR	0	-0.057	-0.037	26.711	0.003	0.003	0.000	0.000	0.000	0.000
136	A	149	VAL	0	0.033	0.020	29.131	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	150	ARG	1	0.893	0.956	21.000	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	151	PHE	0	0.002	0.005	27.415	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	152	HIS	0	-0.041	-0.036	25.101	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	153	ALA	0	0.070	0.027	25.615	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	154	GLY	0	0.026	0.022	26.873	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	155	LYS	1	0.912	0.952	27.681	0.019	0.019	0.000	0.000	0.000	0.000
143	A	156	SER	0	0.005	-0.012	29.599	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	157	PHE	0	0.014	-0.004	21.440	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	158	SER	0	-0.044	-0.029	26.842	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	159	GLU	-1	-0.983	-0.991	28.262	-0.034	-0.034	0.000	0.000	0.000	0.000
147	A	160	ASP	-1	-0.863	-0.937	30.290	-0.047	-0.047	0.000	0.000	0.000	0.000
148	A	161	ARG	1	0.936	0.979	22.406	0.089	0.089	0.000	0.000	0.000	0.000
149	A	162	GLU	-1	-0.898	-0.950	25.847	-0.075	-0.075	0.000	0.000	0.000	0.000
150	A	163	ARG	1	0.986	1.012	27.991	0.028	0.028	0.000	0.000	0.000	0.000
151	A	164	SER	0	-0.048	-0.022	27.165	0.004	0.004	0.000	0.000	0.000	0.000
152	A	165	LEU	0	-0.002	-0.024	22.111	0.004	0.004	0.000	0.000	0.000	0.000
153	A	166	ASP	-1	-0.878	-0.921	26.010	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	167	THR	0	-0.043	-0.023	28.878	0.006	0.006	0.000	0.000	0.000	0.000
155	A	168	MET	0	-0.068	-0.014	23.867	0.007	0.007	0.000	0.000	0.000	0.000
156	A	169	GLY	0	0.022	0.011	26.323	0.005	0.005	0.000	0.000	0.000	0.000
157	A	170	GLU	-1	-0.862	-0.923	27.100	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	171	THR	0	0.007	-0.016	29.591	0.005	0.005	0.000	0.000	0.000	0.000
159	A	172	ILE	0	-0.027	-0.011	23.999	0.005	0.005	0.000	0.000	0.000	0.000
160	A	173	GLN	0	0.004	0.016	28.301	0.002	0.002	0.000	0.000	0.000	0.000
161	A	174	HIS	0	0.004	0.016	30.450	0.002	0.002	0.000	0.000	0.000	0.000
162	A	175	ILE	0	0.021	-0.006	30.029	0.002	0.002	0.000	0.000	0.000	0.000
163	A	176	ASN	0	0.037	0.017	26.487	0.007	0.007	0.000	0.000	0.000	0.000
164	A	177	THR	0	-0.046	-0.034	30.942	0.002	0.002	0.000	0.000	0.000	0.000
165	A	178	LEU	0	-0.045	-0.022	34.088	0.001	0.001	0.000	0.000	0.000	0.000
166	A	179	PHE	0	0.007	-0.002	33.108	0.001	0.001	0.000	0.000	0.000	0.000
167	A	180	GLU	-1	-0.835	-0.892	29.814	0.036	0.036	0.000	0.000	0.000	0.000
168	A	181	HIS	0	-0.041	-0.017	32.407	0.004	0.004	0.000	0.000	0.000	0.000
169	A	182	ASN	0	-0.035	-0.014	34.918	0.001	0.001	0.000	0.000	0.000	0.000
170	A	183	GLY	0	-0.029	-0.011	31.346	0.003	0.003	0.000	0.000	0.000	0.000
171	A	184	VAL	0	-0.039	-0.011	29.838	0.006	0.006	0.000	0.000	0.000	0.000
172	A	185	HIS	1	0.807	0.869	26.143	-0.051	-0.051	0.000	0.000	0.000	0.000
173	A	186	ALA	0	-0.018	-0.006	26.458	0.003	0.003	0.000	0.000	0.000	0.000
174	A	187	THR	0	-0.018	-0.016	20.063	0.001	0.001	0.000	0.000	0.000	0.000
175	A	188	LEU	0	0.030	0.019	19.788	0.000	0.000	0.000	0.000	0.000	0.000
176	A	189	VAL	0	0.002	-0.003	17.080	0.001	0.001	0.000	0.000	0.000	0.000
177	A	190	ARG	1	0.902	0.940	15.235	0.041	0.041	0.000	0.000	0.000	0.000
178	A	191	ASN	0	0.009	0.009	18.173	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	192	SER	0	-0.002	-0.003	21.715	0.006	0.006	0.000	0.000	0.000	0.000
180	A	193	VAL	0	0.047	0.028	22.583	0.000	0.000	0.000	0.000	0.000	0.000
181	A	194	ILE	0	-0.041	-0.010	21.816	0.001	0.001	0.000	0.000	0.000	0.000
182	A	195	VAL	0	0.017	0.005	24.924	0.001	0.001	0.000	0.000	0.000	0.000
183	A	196	GLN	0	0.072	0.029	22.507	0.000	0.000	0.000	0.000	0.000	0.000
184	A	197	LYS	1	0.930	0.974	27.483	-0.056	-0.056	0.000	0.000	0.000	0.000
185	A	198	ASP	-1	-0.822	-0.896	26.144	0.069	0.069	0.000	0.000	0.000	0.000
186	A	199	GLN	0	-0.049	-0.040	23.502	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	200	ILE	0	0.029	0.030	24.820	0.006	0.006	0.000	0.000	0.000	0.000
188	A	201	SER	0	0.001	-0.009	20.569	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	202	LEU	0	-0.011	-0.012	20.237	0.005	0.005	0.000	0.000	0.000	0.000
190	A	203	LYS	1	0.871	0.920	23.456	-0.080	-0.080	0.000	0.000	0.000	0.000
191	A	204	ALA	0	-0.023	0.007	25.318	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	205	ILE	0	-0.022	-0.006	20.234	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	206	ARG	1	0.839	0.919	24.603	-0.102	-0.102	0.000	0.000	0.000	0.000
194	A	207	LEU	0	-0.013	0.009	27.112	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	208	VAL	0	0.015	-0.004	26.618	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	209	LEU	0	0.006	-0.003	25.127	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	210	SER	0	0.009	-0.008	27.940	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	211	CYS	0	-0.067	-0.025	31.427	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	212	HIS	0	0.010	0.039	29.376	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	213	ASN	0	0.002	-0.005	30.103	0.000	0.000	0.000	0.000	0.000	0.000
201	A	214	SER	0	0.046	-0.005	32.000	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	215	ASN	0	-0.041	-0.015	35.051	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	216	LEU	0	-0.023	0.005	34.946	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	217	ASP	-1	-0.874	-0.935	37.109	0.058	0.058	0.000	0.000	0.000	0.000
205	A	218	GLN	0	0.036	-0.009	37.224	0.002	0.002	0.000	0.000	0.000	0.000
206	A	219	LYS	1	0.935	0.957	38.939	-0.045	-0.045	0.000	0.000	0.000	0.000
207	A	220	TYR	0	0.070	0.058	38.271	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	221	VAL	0	0.047	0.021	34.855	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	222	VAL	0	-0.049	-0.033	38.017	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	223	THR	0	-0.058	-0.032	39.728	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	224	HIS	1	0.836	0.919	39.514	-0.057	-0.057	0.000	0.000	0.000	0.000
212	A	225	ILE	0	0.033	0.032	34.697	0.004	0.004	0.000	0.000	0.000	0.000
213	A	226	ASN	0	0.044	0.005	36.210	0.003	0.003	0.000	0.000	0.000	0.000
214	A	227	GLU	-1	-0.920	-0.957	36.642	0.063	0.063	0.000	0.000	0.000	0.000
215	A	228	PHE	0	-0.012	-0.009	32.008	0.004	0.004	0.000	0.000	0.000	0.000
216	A	229	GLN	0	-0.002	-0.012	31.721	0.004	0.004	0.000	0.000	0.000	0.000
217	A	230	GLN	0	0.035	0.065	33.093	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	231	PRO	0	-0.040	-0.029	30.599	0.007	0.007	0.000	0.000	0.000	0.000
219	A	232	MET	0	0.016	-0.001	24.928	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.892	0.960	28.350	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	234	ASP	-1	-0.889	-0.945	29.858	0.074	0.074	0.000	0.000	0.000	0.000
222	A	235	ASP	-1	-0.828	-0.912	28.573	0.114	0.114	0.000	0.000	0.000	0.000
223	A	236	ILE	0	-0.041	-0.025	31.842	0.001	0.001	0.000	0.000	0.000	0.000
224	A	237	PRO	0	-0.009	0.017	31.190	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	238	SER	0	0.017	0.013	33.716	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	239	ASN	0	-0.015	-0.026	35.521	0.004	0.004	0.000	0.000	0.000	0.000
227	A	240	ASP	-1	-0.916	-0.932	35.577	0.078	0.078	0.000	0.000	0.000	0.000
228	A	241	HIS	0	-0.042	-0.021	30.629	0.000	0.000	0.000	0.000	0.000	0.000
229	A	242	GLU	-1	-0.924	-0.949	32.409	0.088	0.088	0.000	0.000	0.000	0.000
230	A	243	VAL	0	-0.099	-0.043	26.644	0.003	0.003	0.000	0.000	0.000	0.000
231	A	244	ALA	0	0.053	0.038	27.978	0.002	0.002	0.000	0.000	0.000	0.000
232	A	245	ALA	0	0.002	-0.013	23.084	0.011	0.011	0.000	0.000	0.000	0.000
233	A	246	VAL	0	0.015	0.008	20.744	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	247	LEU	0	-0.032	-0.006	15.963	0.029	0.029	0.000	0.000	0.000	0.000
235	A	248	TYR	0	-0.007	-0.007	14.163	-0.053	-0.053	0.000	0.000	0.000	0.000
236	A	249	SER	0	-0.001	-0.014	13.310	0.091	0.091	0.000	0.000	0.000	0.000
237	A	250	GLY	0	0.054	0.035	12.078	-0.077	-0.077	0.000	0.000	0.000	0.000
238	A	251	GLY	0	-0.015	0.008	10.012	0.047	0.047	0.000	0.000	0.000	0.000
239	A	252	LEU	0	0.017	0.022	4.903	0.054	0.054	0.000	0.000	0.000	0.000
240	A	253	THR	0	-0.065	-0.052	9.468	-0.116	-0.116	0.000	0.000	0.000	0.000
241	A	254	SER	0	0.066	0.008	13.007	0.041	0.041	0.000	0.000	0.000	0.000
242	A	255	ILE	0	0.000	0.006	15.236	0.017	0.017	0.000	0.000	0.000	0.000
243	A	256	ASP	-1	-0.807	-0.883	12.467	0.264	0.264	0.000	0.000	0.000	0.000
244	A	257	GLU	-1	-0.748	-0.860	9.885	0.664	0.664	0.000	0.000	0.000	0.000
245	A	258	ALA	0	0.028	0.026	13.588	0.016	0.016	0.000	0.000	0.000	0.000
246	A	259	ASN	0	0.030	0.003	16.250	-0.022	-0.022	0.000	0.000	0.000	0.000
247	A	260	TYR	0	-0.054	-0.040	10.179	0.028	0.028	0.000	0.000	0.000	0.000
248	A	261	GLU	-1	-0.924	-0.962	14.621	0.273	0.273	0.000	0.000	0.000	0.000
249	A	262	TYR	0	0.031	0.013	16.602	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	263	VAL	0	0.048	0.018	17.182	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	264	ASN	0	-0.013	-0.009	13.299	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	265	SER	0	-0.092	-0.054	17.768	-0.029	-0.029	0.000	0.000	0.000	0.000
253	A	266	LEU	0	0.052	0.021	21.039	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	267	LYS	1	0.838	0.941	19.091	-0.302	-0.302	0.000	0.000	0.000	0.000
255	A	268	LYS	1	0.870	0.935	22.787	-0.149	-0.149	0.000	0.000	0.000	0.000
256	A	269	ASP	-1	-0.883	-0.944	25.873	0.124	0.124	0.000	0.000	0.000	0.000
257	A	270	ILE	0	-0.057	-0.022	24.553	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	271	GLY	0	0.041	0.022	25.148	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	272	ASN	0	-0.067	-0.026	22.074	0.015	0.015	0.000	0.000	0.000	0.000
260	A	273	THR	0	-0.015	-0.005	18.980	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	274	LEU	0	-0.016	-0.010	13.790	0.021	0.021	0.000	0.000	0.000	0.000
262	A	275	THR	0	0.022	0.016	12.563	0.022	0.022	0.000	0.000	0.000	0.000
263	A	276	VAL	0	-0.032	-0.021	9.634	0.129	0.129	0.000	0.000	0.000	0.000
264	A	277	THR	0	0.047	0.028	5.745	-0.239	-0.239	0.000	0.000	0.000	0.000
265	A	278	LEU	0	-0.054	-0.028	7.530	0.157	0.157	0.000	0.000	0.000	0.000
266	A	279	ILE	0	-0.038	-0.019	2.869	-0.675	-0.102	0.133	-0.199	-0.508	0.000
267	A	280	SER	0	-0.045	-0.047	5.583	0.055	0.055	0.000	0.000	0.000	0.000
268	A	281	SER	0	0.011	0.027	6.140	-0.069	-0.069	0.000	0.000	0.000	0.000
269	A	282	SER	0	0.069	0.002	7.303	0.035	0.035	0.000	0.000	0.000	0.000
270	A	283	ASN	0	-0.050	-0.017	5.400	-0.061	-0.061	0.000	0.000	0.000	0.000
271	A	284	GLU	-1	-0.820	-0.892	2.322	-1.429	-0.551	1.340	-1.111	-1.106	0.000
272	A	285	GLU	-1	-0.896	-0.947	2.327	-7.998	-6.283	1.883	-1.704	-1.894	-0.025
273	A	286	THR	0	-0.132	-0.059	4.943	0.800	0.800	0.000	0.000	0.000	0.000
274	A	287	LYS	1	0.931	0.958	4.570	0.418	0.509	-0.001	-0.004	-0.086	0.000
275	A	288	THR	0	-0.023	-0.030	5.392	0.082	0.082	0.000	0.000	0.000	0.000
276	A	289	ALA	0	0.006	0.006	7.873	0.146	0.146	0.000	0.000	0.000	0.000
277	A	290	ALA	0	-0.053	-0.017	7.936	-0.094	-0.094	0.000	0.000	0.000	0.000
278	A	291	THR	0	-0.013	-0.005	8.451	0.285	0.285	0.000	0.000	0.000	0.000
279	A	292	TYR	0	-0.022	-0.022	8.605	0.190	0.190	0.000	0.000	0.000	0.000
280	A	293	GLY	0	0.033	0.022	5.614	0.247	0.247	0.000	0.000	0.000	0.000
281	A	294	VAL	0	-0.012	-0.018	6.667	-0.337	-0.337	0.000	0.000	0.000	0.000
282	A	295	ARG	1	0.892	0.928	3.594	-0.174	0.076	0.010	-0.085	-0.174	0.000
283	A	296	GLY	0	0.016	0.018	8.502	-0.088	-0.088	0.000	0.000	0.000	0.000
284	A	297	ILE	0	0.048	0.023	12.185	0.044	0.044	0.000	0.000	0.000	0.000
285	A	298	ASN	0	0.024	-0.001	14.906	0.011	0.011	0.000	0.000	0.000	0.000
286	A	299	GLU	-1	-0.907	-0.948	11.086	0.265	0.265	0.000	0.000	0.000	0.000
287	A	300	LEU	0	0.011	0.008	12.951	0.010	0.010	0.000	0.000	0.000	0.000
288	A	301	LEU	0	0.009	-0.005	14.785	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	302	CYS	0	-0.022	-0.015	17.952	-0.017	-0.017	0.000	0.000	0.000	0.000
290	A	303	ILE	0	-0.059	-0.017	13.883	-0.020	-0.020	0.000	0.000	0.000	0.000
291	A	304	LEU	0	0.011	0.020	17.082	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	305	ASN	0	0.018	0.025	19.792	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	306	SER	0	-0.087	-0.046	20.773	-0.024	-0.024	0.000	0.000	0.000	0.000

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