FMO DATABASE

FMODB ID: 6N3RZ

Calculation Name: 1DYS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DYS

Chain ID: A

ChEMBL ID:

UniProt ID: Q7SIG5

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	343
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5424900.373929
FMO2-HF: Nuclear repulsion	5293588.674229
FMO2-HF: Total energy	-131311.6997
FMO2-MP2: Total energy	-131696.321366

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:3:GLY)

Summations of interaction energy for fragment #1(A:3: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.
-10.778	-12.187	7.23	-2.8	-3.021	0.028

Interaction energy analysis for fragmet #1(A:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.008

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	5	PRO	0	0.005	0.015	3.860	-0.702	0.196	-0.004	-0.358	-0.536	0.002
4	A	6	PHE	0	0.050	0.008	6.143	0.411	0.411	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.032	-0.003	5.826	0.390	0.390	0.000	0.000	0.000	0.000
6	A	8	GLY	0	0.014	0.006	7.800	-0.085	-0.085	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.817	0.912	7.138	1.167	1.167	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.032	0.018	12.418	0.052	0.052	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.066	-0.014	15.486	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.021	-0.010	16.226	0.028	0.028	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.067	0.038	19.092	0.013	0.013	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.014	0.025	22.678	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.062	0.018	24.735	0.007	0.007	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.821	-0.880	27.839	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	17	TYR	0	-0.002	-0.012	26.063	0.008	0.008	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.012	-0.022	27.670	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.048	-0.029	29.891	0.005	0.005	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.747	0.847	31.187	0.061	0.061	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.019	0.007	29.197	0.005	0.005	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.767	-0.837	33.529	-0.047	-0.047	0.000	0.000	0.000	0.000
21	A	23	GLN	0	0.004	0.011	36.154	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.007	-0.022	35.122	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.806	0.879	35.413	0.049	0.049	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.039	-0.037	37.638	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.001	0.019	40.645	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.049	-0.020	36.503	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.015	0.005	40.361	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.066	-0.040	43.180	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.798	0.892	41.726	0.018	0.018	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.007	0.017	45.828	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.816	-0.883	40.450	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	34	GLN	0	0.039	-0.016	40.377	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.001	0.015	37.076	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.022	-0.023	35.964	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.014	0.013	35.613	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.020	-0.012	34.783	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.854	0.949	31.766	0.012	0.012	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.021	-0.005	30.968	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.866	0.915	31.096	0.059	0.059	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.031	-0.020	24.561	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.022	0.002	26.494	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.074	-0.053	26.550	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.836	-0.880	27.075	-0.085	-0.085	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.818	0.905	23.770	0.079	0.079	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.002	0.022	22.040	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.015	0.016	19.396	0.000	0.000	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.061	-0.058	20.472	0.025	0.025	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.017	0.006	15.237	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	51	TYR	0	-0.008	-0.002	20.903	0.018	0.018	0.000	0.000	0.000	0.000
50	A	52	TRP	0	-0.004	-0.031	22.602	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	53	ILE	0	-0.018	0.003	22.999	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.039	0.017	25.720	0.003	0.003	0.000	0.000	0.000	0.000
53	A	55	ASN	0	0.011	0.017	28.212	0.004	0.004	0.000	0.000	0.000	0.000
54	A	56	ILE	0	0.041	-0.003	29.280	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.018	0.003	31.027	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.041	0.019	28.463	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.027	0.000	26.060	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.850	0.932	27.152	0.061	0.061	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.852	-0.942	26.775	-0.095	-0.095	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.006	0.004	21.666	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.811	-0.889	23.500	-0.142	-0.142	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.009	0.006	25.685	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.034	0.023	21.412	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.016	-0.009	20.558	-0.023	-0.023	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.047	-0.019	22.142	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.007	-0.012	23.636	0.000	0.000	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.018	0.008	18.470	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.798	0.879	20.197	0.209	0.209	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.022	0.000	22.212	0.001	0.001	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.003	0.012	20.280	0.009	0.009	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.829	0.889	17.437	0.331	0.331	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.071	-0.025	20.303	0.006	0.006	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.796	0.883	23.263	0.183	0.183	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.008	0.008	20.986	0.009	0.009	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.842	-0.883	18.871	-0.207	-0.207	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.002	-0.017	12.770	-0.081	-0.081	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.004	0.013	14.236	-0.040	-0.040	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.044	-0.020	9.866	-0.087	-0.087	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.011	-0.006	13.782	0.066	0.066	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.030	0.017	16.089	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.029	-0.012	17.202	0.024	0.024	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.010	0.004	18.349	0.002	0.002	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.022	0.008	19.990	0.001	0.001	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.004	-0.039	21.837	0.010	0.010	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.090	-0.065	24.837	0.003	0.003	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.008	0.013	25.472	0.000	0.000	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.051	-0.024	27.927	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.771	-0.905	31.105	0.008	0.008	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.762	0.868	28.022	0.025	0.025	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.763	-0.841	29.417	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	CYS	0	0.034	0.040	31.392	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	SER	0	0.006	-0.034	32.210	0.002	0.002	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.043	-0.011	34.806	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.056	-0.021	37.059	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.876	-0.938	37.824	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.035	-0.025	33.965	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.025	-0.021	31.297	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.023	0.001	32.642	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.805	-0.881	32.210	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.022	0.010	30.273	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.946	0.969	33.903	0.010	0.010	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.038	-0.016	32.216	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.021	-0.011	35.997	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.006	-0.005	38.377	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.042	0.018	36.838	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.045	0.025	34.072	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.032	0.011	29.209	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.029	-0.033	30.356	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.875	0.946	31.813	0.022	0.022	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.010	-0.031	23.882	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.849	0.923	26.902	0.009	0.009	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.065	-0.049	27.375	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.844	-0.917	30.073	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	116	TYR	0	-0.025	-0.032	24.613	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.031	0.009	22.196	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.017	0.039	23.599	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.025	0.016	24.903	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.050	0.019	19.115	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.020	-0.011	20.254	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.062	-0.021	20.931	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.820	0.894	23.019	0.106	0.106	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.044	0.018	16.542	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.849	0.942	18.455	0.127	0.127	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.032	0.002	19.624	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	127	ALA	0	0.009	-0.010	19.522	0.008	0.008	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.055	0.024	16.126	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.791	-0.863	15.228	-0.339	-0.339	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.046	-0.015	15.979	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.033	0.035	9.375	-0.226	-0.226	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.039	0.015	12.626	0.070	0.070	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.004	-0.009	11.805	-0.103	-0.103	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.017	-0.009	13.145	0.049	0.049	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.034	0.022	14.915	0.023	0.023	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.050	-0.027	16.224	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.707	-0.851	18.953	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.023	0.003	21.562	0.014	0.014	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.831	-0.915	23.094	0.044	0.044	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.050	-0.001	23.827	0.004	0.004	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.026	0.000	19.929	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.043	0.026	24.130	0.005	0.005	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.004	-0.016	26.721	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.044	-0.013	24.808	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.056	-0.016	25.010	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	THR	0	0.017	0.008	28.256	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.060	0.045	31.339	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.036	-0.032	33.218	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	149	SER	0	0.048	0.033	36.415	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.027	0.000	37.625	0.001	0.001	0.000	0.000	0.000	0.000
149	A	151	PHE	0	-0.002	0.030	35.830	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.866	0.919	33.790	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.085	-0.040	35.503	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.042	0.021	32.790	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.851	0.899	27.196	-0.071	-0.071	0.000	0.000	0.000	0.000
154	A	157	GLY	0	0.015	0.014	29.269	0.003	0.003	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.037	-0.005	29.147	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	GLN	0	-0.027	-0.016	27.685	0.001	0.001	0.000	0.000	0.000	0.000
157	A	160	GLN	0	0.025	-0.005	24.806	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.879	-0.923	24.160	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.032	-0.009	24.932	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.048	0.017	20.155	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.043	0.026	20.457	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	165	TYR	0	-0.029	-0.038	20.408	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.013	0.007	20.646	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	167	ILE	0	0.003	0.001	14.981	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.050	-0.025	16.533	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.007	-0.017	18.427	-0.038	-0.038	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.017	0.000	15.887	-0.025	-0.025	0.000	0.000	0.000	0.000
168	A	171	GLN	0	-0.042	-0.028	13.021	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.009	-0.004	12.763	0.018	0.018	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.002	0.003	9.527	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	174	HIS	0	-0.039	-0.025	9.079	-0.301	-0.301	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.005	0.009	11.460	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	176	HIS	1	0.798	0.891	7.517	1.072	1.072	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.025	0.030	9.826	0.066	0.066	0.000	0.000	0.000	0.000
175	A	178	TYR	0	-0.014	-0.044	8.039	-0.100	-0.100	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.017	0.012	13.232	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.776	-0.862	16.293	0.103	0.103	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.021	-0.013	17.976	0.005	0.005	0.000	0.000	0.000	0.000
179	A	182	ALA	0	0.077	0.060	20.488	0.012	0.012	0.000	0.000	0.000	0.000
180	A	183	ASN	0	-0.006	-0.011	22.409	0.002	0.002	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.047	0.015	23.886	0.002	0.002	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.001	-0.001	24.951	0.002	0.002	0.000	0.000	0.000	0.000
183	A	186	TRP	0	-0.054	-0.021	26.688	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.008	-0.034	23.511	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.032	0.011	24.202	0.017	0.017	0.000	0.000	0.000	0.000
186	A	189	TRP	0	0.004	0.010	25.106	0.010	0.010	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.051	0.011	27.334	0.007	0.007	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.844	-0.903	27.630	0.107	0.107	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.800	0.893	26.907	-0.102	-0.102	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.011	0.024	22.145	0.006	0.006	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.766	-0.868	22.757	0.223	0.223	0.000	0.000	0.000	0.000
192	A	195	PRO	0	-0.026	-0.012	23.991	0.003	0.003	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.037	0.009	20.511	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.028	0.000	19.650	0.005	0.005	0.000	0.000	0.000	0.000
195	A	198	GLN	0	0.010	0.018	20.428	0.015	0.015	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.734	-0.817	22.806	0.073	0.073	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.016	0.000	16.212	-0.013	-0.013	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.002	0.010	18.955	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	202	THR	0	-0.033	-0.036	20.013	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	203	ILE	0	-0.013	0.000	19.472	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	204	LEU	0	0.019	0.004	14.779	-0.019	-0.019	0.000	0.000	0.000	0.000
202	A	205	GLN	0	-0.050	-0.034	18.567	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.806	0.896	21.456	-0.068	-0.068	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.022	0.010	17.867	-0.014	-0.014	0.000	0.000	0.000	0.000
205	A	208	GLY	0	0.007	0.009	19.512	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	209	ASN	0	-0.010	-0.020	17.853	0.004	0.004	0.000	0.000	0.000	0.000
207	A	210	ASN	0	0.007	0.008	15.678	0.030	0.030	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.006	0.025	14.276	-0.041	-0.041	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.859	0.910	8.940	0.124	0.124	0.000	0.000	0.000	0.000
210	A	213	ILE	0	0.025	0.018	10.936	-0.092	-0.092	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.748	0.848	2.114	-13.173	-15.480	7.234	-2.442	-2.485	0.026
212	A	215	GLY	0	0.039	0.006	7.907	0.429	0.429	0.000	0.000	0.000	0.000
213	A	216	PHE	0	-0.022	-0.005	10.912	-0.119	-0.119	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.031	-0.044	13.686	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.008	-0.022	16.415	0.020	0.020	0.000	0.000	0.000	0.000
216	A	219	ASN	0	0.013	-0.022	19.622	-0.012	-0.012	0.000	0.000	0.000	0.000
217	A	220	VAL	0	0.022	0.020	20.279	-0.014	-0.014	0.000	0.000	0.000	0.000
218	A	221	SER	0	0.003	-0.001	22.834	0.000	0.000	0.000	0.000	0.000	0.000
219	A	222	ASN	0	0.001	0.029	25.571	0.002	0.002	0.000	0.000	0.000	0.000
220	A	223	TYR	0	-0.016	-0.022	27.089	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.049	-0.026	24.935	-0.009	-0.009	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.051	0.034	24.810	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	226	TYR	0	0.021	-0.024	15.889	0.021	0.021	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.069	-0.066	21.024	0.027	0.027	0.000	0.000	0.000	0.000
225	A	228	THR	0	0.023	0.014	22.998	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.000	-0.014	26.606	0.009	0.009	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.037	0.004	28.941	0.003	0.003	0.000	0.000	0.000	0.000
228	A	231	PRO	0	0.012	0.013	29.130	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.042	0.018	30.832	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	233	PRO	0	0.067	0.033	33.675	0.005	0.005	0.000	0.000	0.000	0.000
231	A	234	TYR	0	0.034	0.031	31.452	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	THR	0	-0.070	-0.040	29.976	0.005	0.005	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.028	-0.033	31.951	0.008	0.008	0.000	0.000	0.000	0.000
234	A	237	GLY	0	0.014	0.009	33.441	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	238	SER	0	0.001	0.011	28.131	0.010	0.010	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.034	-0.009	25.697	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	240	SER	0	-0.029	-0.030	23.803	0.027	0.027	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.003	-0.003	25.145	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.755	-0.838	22.904	0.144	0.144	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.687	-0.825	20.227	0.142	0.142	0.000	0.000	0.000	0.000
241	A	244	SER	0	0.025	0.039	17.965	0.047	0.047	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.847	0.904	18.414	-0.101	-0.101	0.000	0.000	0.000	0.000
243	A	246	TYR	0	-0.042	-0.031	20.478	0.030	0.030	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.027	0.010	15.292	0.018	0.018	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.049	-0.039	16.312	0.074	0.074	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.064	-0.042	17.366	0.039	0.039	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.010	0.014	16.795	0.006	0.006	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.005	0.006	13.521	0.022	0.022	0.000	0.000	0.000	0.000
249	A	252	ASN	0	0.004	-0.010	15.094	0.102	0.102	0.000	0.000	0.000	0.000
250	A	253	ALA	0	0.019	0.023	17.396	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	254	MET	0	-0.046	-0.012	14.593	-0.024	-0.024	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.869	0.926	11.088	-0.853	-0.853	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.043	-0.022	15.231	-0.031	-0.031	0.000	0.000	0.000	0.000
254	A	257	ARG	1	0.779	0.865	18.220	-0.240	-0.240	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.013	0.017	15.144	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.064	-0.031	13.700	-0.019	-0.019	0.000	0.000	0.000	0.000
257	A	260	PRO	0	-0.028	-0.016	9.288	0.121	0.121	0.000	0.000	0.000	0.000
258	A	261	THR	0	0.006	-0.031	9.431	-0.093	-0.093	0.000	0.000	0.000	0.000
259	A	262	GLN	0	-0.088	-0.026	6.302	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	263	PHE	0	0.044	0.020	9.739	-0.190	-0.190	0.000	0.000	0.000	0.000
261	A	264	ILE	0	-0.066	-0.022	11.295	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	265	ILE	0	0.007	-0.004	13.796	0.005	0.005	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.701	-0.817	17.387	-0.042	-0.042	0.000	0.000	0.000	0.000
264	A	267	GLN	0	-0.038	-0.029	20.308	0.026	0.026	0.000	0.000	0.000	0.000
265	A	268	SER	0	0.022	-0.006	22.426	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	269	ARG	1	0.786	0.860	24.592	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.021	0.000	25.570	0.008	0.008	0.000	0.000	0.000	0.000
268	A	271	ALA	0	-0.014	0.000	28.236	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	272	LEU	0	0.009	0.007	31.318	0.004	0.004	0.000	0.000	0.000	0.000
270	A	273	SER	0	-0.006	-0.028	33.799	0.003	0.003	0.000	0.000	0.000	0.000
271	A	274	GLY	0	-0.002	0.003	36.176	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	275	ALA	0	-0.021	0.007	35.068	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	ARG	1	0.806	0.900	29.439	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	277	SER	0	-0.012	-0.003	36.960	0.001	0.001	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.915	-0.964	37.209	0.047	0.047	0.000	0.000	0.000	0.000
276	A	279	TRP	0	-0.042	-0.009	27.382	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	280	GLY	0	0.029	0.014	32.231	0.001	0.001	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.013	0.005	34.108	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	282	TRP	0	0.059	0.020	31.969	0.001	0.001	0.000	0.000	0.000	0.000
280	A	283	CYS	0	-0.045	-0.011	32.803	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.020	-0.016	34.414	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	285	VAL	0	0.023	0.024	33.156	0.000	0.000	0.000	0.000	0.000	0.000
283	A	286	ASN	0	-0.067	-0.020	34.655	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	287	PRO	0	0.068	0.017	36.956	0.002	0.002	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.008	-0.021	31.779	0.004	0.004	0.000	0.000	0.000	0.000
286	A	289	GLY	0	0.020	0.015	31.167	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	290	PHE	0	-0.048	-0.020	27.327	0.002	0.002	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.055	0.026	24.894	0.004	0.004	0.000	0.000	0.000	0.000
289	A	292	GLN	0	-0.044	-0.045	19.623	0.007	0.007	0.000	0.000	0.000	0.000
290	A	293	PRO	0	0.034	0.027	20.967	-0.004	-0.004	0.000	0.000	0.000	0.000
291	A	294	PHE	0	-0.024	-0.017	12.724	0.005	0.005	0.000	0.000	0.000	0.000
292	A	295	THR	0	0.046	0.020	15.112	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	296	THR	0	0.031	0.014	9.587	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	297	ASN	0	-0.046	-0.008	11.438	0.063	0.063	0.000	0.000	0.000	0.000
295	A	298	THR	0	0.000	-0.011	11.533	0.004	0.004	0.000	0.000	0.000	0.000
296	A	299	ASN	0	-0.016	0.004	14.005	0.019	0.019	0.000	0.000	0.000	0.000
297	A	300	ASN	0	0.041	0.016	13.356	0.090	0.090	0.000	0.000	0.000	0.000
298	A	301	PRO	0	0.020	0.018	10.046	0.020	0.020	0.000	0.000	0.000	0.000
299	A	302	ASN	0	0.016	0.012	9.485	0.385	0.385	0.000	0.000	0.000	0.000
300	A	303	VAL	0	0.006	0.010	11.255	-0.029	-0.029	0.000	0.000	0.000	0.000
301	A	304	ASP	-1	-0.727	-0.801	6.660	0.975	0.975	0.000	0.000	0.000	0.000
302	A	305	ALA	0	0.015	-0.010	8.955	-0.182	-0.182	0.000	0.000	0.000	0.000
303	A	306	ILE	0	0.012	0.032	12.101	0.052	0.052	0.000	0.000	0.000	0.000
304	A	307	VAL	0	-0.012	-0.020	14.444	-0.057	-0.057	0.000	0.000	0.000	0.000
305	A	308	TRP	0	0.001	0.007	17.219	0.022	0.022	0.000	0.000	0.000	0.000
306	A	309	VAL	0	-0.023	-0.023	18.848	-0.022	-0.022	0.000	0.000	0.000	0.000
307	A	310	LYS	1	0.849	0.934	21.503	0.010	0.010	0.000	0.000	0.000	0.000
308	A	311	PRO	0	0.030	0.011	25.337	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	312	GLY	0	0.039	0.018	27.206	0.007	0.007	0.000	0.000	0.000	0.000
310	A	313	GLY	0	0.036	0.000	29.044	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	314	GLU	-1	-0.868	-0.914	30.238	-0.045	-0.045	0.000	0.000	0.000	0.000
312	A	315	SER	0	0.009	-0.003	32.714	0.005	0.005	0.000	0.000	0.000	0.000
313	A	316	ASP	-1	-0.796	-0.869	31.560	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	317	GLY	0	0.009	-0.015	34.189	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	GLN	0	-0.031	0.001	37.821	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	320	GLY	0	0.067	0.042	38.653	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	321	MET	0	-0.013	0.002	39.428	0.001	0.001	0.000	0.000	0.000	0.000
318	A	322	GLY	0	0.014	0.003	41.335	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	323	GLY	0	0.005	-0.013	43.419	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	324	ALA	0	-0.015	0.015	39.835	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	325	PRO	0	0.015	0.016	38.849	0.001	0.001	0.000	0.000	0.000	0.000
322	A	326	ALA	0	0.027	0.003	39.474	0.002	0.002	0.000	0.000	0.000	0.000
323	A	327	ALA	0	0.015	0.003	34.071	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	328	GLY	0	-0.008	0.003	32.763	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	329	MET	0	-0.029	-0.004	33.715	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	330	TRP	0	-0.016	-0.015	31.490	0.001	0.001	0.000	0.000	0.000	0.000
327	A	331	PHE	0	0.033	0.001	36.188	0.002	0.002	0.000	0.000	0.000	0.000
328	A	332	ASP	-1	-0.729	-0.827	37.265	-0.026	-0.026	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.025	0.010	38.008	0.000	0.000	0.000	0.000	0.000	0.000
330	A	334	TYR	0	-0.005	-0.029	32.175	0.001	0.001	0.000	0.000	0.000	0.000
331	A	335	ALA	0	0.053	0.032	33.661	0.001	0.001	0.000	0.000	0.000	0.000
332	A	336	GLN	0	-0.024	-0.006	34.436	0.001	0.001	0.000	0.000	0.000	0.000
333	A	337	MET	0	0.009	0.036	34.775	0.002	0.002	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.020	0.002	30.148	0.002	0.002	0.000	0.000	0.000	0.000
335	A	339	THR	0	0.018	-0.011	32.033	-0.001	-0.001	0.000	0.000	0.000	0.000
336	A	340	GLN	0	-0.058	-0.041	33.458	0.001	0.001	0.000	0.000	0.000	0.000
337	A	341	ASN	0	-0.091	-0.056	33.885	0.003	0.003	0.000	0.000	0.000	0.000
338	A	342	ALA	0	-0.049	-0.014	29.664	0.003	0.003	0.000	0.000	0.000	0.000
339	A	343	HIS	0	0.005	0.004	23.487	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	344	ASP	-1	-0.870	-0.936	27.984	0.001	0.001	0.000	0.000	0.000	0.000
341	A	345	GLU	-1	-0.905	-0.940	21.851	-0.033	-0.033	0.000	0.000	0.000	0.000
342	A	346	ILE	0	-0.073	-0.028	25.846	-0.011	-0.011	0.000	0.000	0.000	0.000
343	A	347	ALA	0	-0.012	-0.005	28.168	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLY)