FMO DATABASE

FMODB ID: 72JZK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5412431.579868
FMO2-HF: Nuclear repulsion	5281121.676956
FMO2-HF: Total energy	-131309.902912
FMO2-MP2: Total energy	-131694.769006

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.
-1.251	0.611	0.023	-0.79	-1.096	0.005

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 : 0.008 / 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	-0.006	-0.009	3.797	-0.242	0.815	-0.002	-0.412	-0.644	0.002
4	A	6	PHE	0	0.054	0.005	5.848	0.595	0.595	0.000	0.000	0.000	0.000
5	A	7	SER	0	-0.021	0.001	5.463	0.398	0.398	0.000	0.000	0.000	0.000
6	A	8	GLY	0	-0.010	-0.002	7.402	-0.025	-0.025	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.844	0.934	6.811	1.193	1.193	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.012	0.006	11.748	0.045	0.045	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.047	-0.013	15.059	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.033	-0.024	16.035	0.039	0.039	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.059	0.045	18.853	0.005	0.005	0.000	0.000	0.000	0.000
12	A	14	ASN	0	0.009	0.010	22.427	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	SER	0	0.050	0.003	24.419	0.009	0.009	0.000	0.000	0.000	0.000
14	A	16	ASP	-1	-0.879	-0.938	27.542	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	17	TYR	0	-0.002	-0.021	26.039	0.009	0.009	0.000	0.000	0.000	0.000
16	A	18	SER	0	-0.016	-0.047	27.636	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.032	-0.014	29.632	0.010	0.010	0.000	0.000	0.000	0.000
18	A	20	LYS	1	0.821	0.912	31.748	0.103	0.103	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.001	-0.001	29.379	0.007	0.007	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.812	-0.900	33.547	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	23	GLN	0	-0.011	0.016	36.003	0.002	0.002	0.000	0.000	0.000	0.000
22	A	24	THR	0	0.006	-0.025	35.353	0.003	0.003	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.885	0.950	35.059	0.069	0.069	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.048	-0.029	37.438	0.007	0.007	0.000	0.000	0.000	0.000
25	A	27	ALA	0	-0.009	0.005	40.631	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	PHE	0	-0.051	-0.024	36.361	0.003	0.003	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.030	0.007	40.531	0.002	0.002	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.051	-0.016	42.737	0.003	0.003	0.000	0.000	0.000	0.000
29	A	31	ARG	1	0.818	0.911	41.775	0.041	0.041	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.002	0.001	45.913	0.002	0.002	0.000	0.000	0.000	0.000
31	A	33	ASP	-1	-0.838	-0.904	40.742	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	34	GLN	0	0.034	-0.012	40.500	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	35	THR	0	0.007	0.009	36.867	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	36	ASN	0	0.025	-0.015	36.066	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.011	0.015	35.668	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	38	ALA	0	-0.036	-0.022	34.627	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.886	0.965	31.711	0.045	0.045	0.000	0.000	0.000	0.000
38	A	40	VAL	0	0.017	0.010	30.799	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.929	0.969	30.910	0.075	0.075	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.026	-0.012	24.303	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.031	0.008	26.480	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.083	-0.046	26.416	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.949	-0.964	26.804	-0.109	-0.109	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.903	0.949	23.323	0.101	0.101	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.012	0.018	21.839	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.001	0.011	19.379	0.003	0.003	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.043	-0.041	20.436	0.018	0.018	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.020	0.002	15.228	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	51	TYR	0	0.020	0.018	20.769	0.031	0.031	0.000	0.000	0.000	0.000
50	A	52	TRP	0	-0.021	-0.042	22.487	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	53	ILE	0	0.006	0.023	22.940	0.009	0.009	0.000	0.000	0.000	0.000
52	A	54	SER	0	0.037	0.024	25.611	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	55	ASN	0	0.031	0.019	28.154	0.007	0.007	0.000	0.000	0.000	0.000
54	A	56	ILE	0	0.041	0.011	29.409	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	57	PHE	0	-0.021	-0.002	30.922	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	58	LEU	0	0.039	0.010	28.630	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	LEU	0	0.004	0.022	25.763	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.875	0.941	26.838	0.086	0.086	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.832	-0.930	26.370	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	62	ILE	0	-0.060	-0.025	21.558	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.865	-0.910	23.611	-0.170	-0.170	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.010	0.016	25.695	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.018	0.011	21.335	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.009	-0.006	20.437	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	67	GLN	0	-0.011	0.000	22.068	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	68	ASN	0	-0.023	-0.028	23.332	0.008	0.008	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.000	-0.003	18.256	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.812	0.877	20.116	0.223	0.223	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.009	0.009	21.836	0.008	0.008	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.007	-0.009	20.205	0.010	0.010	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.919	0.959	16.044	0.341	0.341	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.029	0.005	19.885	0.007	0.007	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.798	0.888	22.872	0.191	0.191	0.000	0.000	0.000	0.000
74	A	76	GLY	0	0.007	0.002	20.831	0.009	0.009	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.842	-0.884	18.545	-0.217	-0.217	0.000	0.000	0.000	0.000
76	A	78	ASN	0	-0.049	-0.052	12.630	-0.086	-0.086	0.000	0.000	0.000	0.000
77	A	79	PRO	0	0.032	0.031	13.911	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	80	ILE	0	-0.055	-0.022	9.867	-0.083	-0.083	0.000	0.000	0.000	0.000
79	A	81	VAL	0	0.031	0.017	13.634	0.059	0.059	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.018	0.009	15.662	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.011	-0.007	17.162	0.043	0.043	0.000	0.000	0.000	0.000
82	A	84	VAL	0	0.000	0.001	18.380	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.030	-0.002	19.801	0.009	0.009	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.023	-0.049	21.840	0.004	0.004	0.000	0.000	0.000	0.000
85	A	87	ASN	0	-0.039	-0.033	25.000	0.010	0.010	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.016	0.008	25.626	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	PRO	0	-0.016	-0.011	28.208	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.834	-0.945	31.327	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.758	0.880	28.465	0.081	0.081	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.761	-0.848	29.924	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	93	CYS	0	0.083	0.055	31.503	0.002	0.002	0.000	0.000	0.000	0.000
92	A	94	SER	0	-0.002	-0.027	32.965	0.005	0.005	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.052	-0.016	35.209	0.003	0.003	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.050	-0.023	37.180	0.001	0.001	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.869	-0.931	37.727	-0.034	-0.034	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.056	-0.020	34.022	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.013	0.011	31.780	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.002	-0.014	32.483	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.812	-0.895	32.481	-0.075	-0.075	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.059	-0.013	30.516	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.955	0.960	34.317	0.039	0.039	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.020	-0.008	32.307	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.024	-0.007	36.089	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	GLN	0	-0.013	-0.012	38.498	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	ASN	0	0.026	0.009	37.205	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.048	0.033	34.446	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.046	0.016	29.037	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	ASN	0	-0.023	-0.018	30.785	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	111	ARG	1	0.950	0.977	31.836	0.046	0.046	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.004	-0.005	24.113	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.837	0.920	27.037	0.044	0.044	0.000	0.000	0.000	0.000
112	A	114	ASN	0	-0.040	-0.029	27.552	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	115	GLU	-1	-0.941	-0.982	30.214	-0.071	-0.071	0.000	0.000	0.000	0.000
114	A	116	TYR	0	-0.035	-0.039	24.429	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	117	VAL	0	0.043	0.008	22.199	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.005	0.042	23.686	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.032	0.006	24.654	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	120	PHE	0	0.022	0.014	19.090	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.024	-0.004	20.144	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	122	GLN	0	-0.040	-0.009	20.665	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.839	0.898	22.654	0.142	0.142	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.022	0.006	16.344	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	125	LYS	1	0.883	0.959	17.534	0.178	0.178	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.011	0.005	18.947	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.016	0.002	19.378	0.005	0.005	0.000	0.000	0.000	0.000
126	A	128	SER	0	0.038	0.007	16.332	-0.038	-0.038	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.820	-0.885	15.348	-0.330	-0.330	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.071	-0.040	15.712	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	131	GLN	0	0.025	0.022	9.338	-0.251	-0.251	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.033	0.011	12.450	0.060	0.060	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.007	-0.004	11.756	-0.136	-0.136	0.000	0.000	0.000	0.000
132	A	134	VAL	0	-0.002	0.001	12.951	0.070	0.070	0.000	0.000	0.000	0.000
133	A	135	ILE	0	0.011	0.006	14.924	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.048	-0.025	16.039	0.014	0.014	0.000	0.000	0.000	0.000
135	A	137	GLU	-1	-0.707	-0.867	18.938	-0.081	-0.081	0.000	0.000	0.000	0.000
136	A	138	PRO	0	0.002	-0.004	21.987	0.013	0.013	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.839	-0.916	23.362	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.065	-0.018	23.997	0.011	0.011	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.062	0.009	20.443	0.010	0.010	0.000	0.000	0.000	0.000
140	A	142	GLY	0	0.038	0.030	24.524	0.010	0.010	0.000	0.000	0.000	0.000
141	A	143	ASN	0	0.007	-0.022	26.845	0.010	0.010	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.054	-0.011	25.161	0.005	0.005	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.049	-0.012	26.020	0.005	0.005	0.000	0.000	0.000	0.000
144	A	146	THR	0	-0.054	-0.018	29.003	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.080	0.049	31.797	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.033	-0.020	33.680	0.000	0.000	0.000	0.000	0.000	0.000
147	A	149	SER	0	0.036	0.027	36.919	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	ALA	0	0.013	-0.021	38.201	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.018	0.019	35.972	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	ARG	1	0.885	0.938	34.133	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	ASN	0	-0.066	-0.039	35.694	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.041	0.037	33.023	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.861	0.904	27.916	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	157	GLY	0	-0.003	-0.002	29.787	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	158	PRO	0	0.046	0.007	29.647	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	GLN	0	-0.014	-0.009	27.910	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	160	GLN	0	-0.054	-0.050	25.371	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	161	GLU	-1	-0.859	-0.910	24.669	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.037	-0.023	25.384	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.043	0.013	20.451	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	164	GLY	0	0.035	0.021	20.723	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	165	TYR	0	-0.042	-0.050	20.820	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.022	0.014	20.684	-0.013	-0.013	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.008	-0.009	15.258	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	168	SER	0	-0.031	-0.022	16.822	-0.023	-0.023	0.000	0.000	0.000	0.000
166	A	169	GLN	0	-0.039	-0.018	18.875	-0.019	-0.019	0.000	0.000	0.000	0.000
167	A	170	LEU	0	-0.051	-0.019	15.785	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	171	GLN	0	-0.019	-0.003	13.049	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	172	ALA	0	0.017	-0.012	12.174	0.044	0.044	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.026	-0.007	9.022	-0.067	-0.067	0.000	0.000	0.000	0.000
171	A	174	HIS	0	-0.049	-0.029	8.642	-0.307	-0.307	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.020	0.021	10.974	0.015	0.015	0.000	0.000	0.000	0.000
173	A	176	HIS	1	0.799	0.897	6.562	1.455	1.455	0.000	0.000	0.000	0.000
174	A	177	LEU	0	0.028	0.027	9.749	0.071	0.071	0.000	0.000	0.000	0.000
175	A	178	TYR	0	0.000	-0.025	8.284	-0.111	-0.111	0.000	0.000	0.000	0.000
176	A	179	LEU	0	0.008	-0.002	13.396	0.008	0.008	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.787	-0.867	16.534	-0.067	-0.067	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.018	-0.012	18.404	0.020	0.020	0.000	0.000	0.000	0.000
179	A	182	ALA	0	0.071	0.040	20.765	0.016	0.016	0.000	0.000	0.000	0.000
180	A	183	ASN	0	0.008	-0.008	22.743	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	184	GLY	0	0.041	0.017	24.087	0.007	0.007	0.000	0.000	0.000	0.000
182	A	185	GLY	0	0.000	-0.014	25.090	0.007	0.007	0.000	0.000	0.000	0.000
183	A	186	TRP	0	-0.089	-0.038	26.960	0.001	0.001	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.022	-0.041	23.622	0.003	0.003	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.054	0.020	24.912	0.010	0.010	0.000	0.000	0.000	0.000
186	A	189	TRP	0	-0.007	-0.005	25.825	0.012	0.012	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.041	0.010	27.980	0.005	0.005	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.894	-0.956	28.764	0.040	0.040	0.000	0.000	0.000	0.000
189	A	192	LYS	1	0.883	0.957	27.518	-0.029	-0.029	0.000	0.000	0.000	0.000
190	A	193	LEU	0	0.018	0.021	22.897	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	194	GLU	-1	-0.791	-0.893	23.438	0.129	0.129	0.000	0.000	0.000	0.000
192	A	195	PRO	0	-0.054	-0.019	24.795	0.000	0.000	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.061	0.015	21.270	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.016	0.000	20.469	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	198	GLN	0	-0.011	0.016	21.158	0.011	0.011	0.000	0.000	0.000	0.000
196	A	199	GLU	-1	-0.694	-0.802	23.402	0.006	0.006	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.003	-0.006	16.965	-0.012	-0.012	0.000	0.000	0.000	0.000
198	A	201	ALA	0	0.015	0.012	19.536	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	202	THR	0	-0.038	-0.024	20.559	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	203	ILE	0	0.011	-0.007	19.575	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	204	LEU	0	-0.008	-0.012	15.232	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	205	GLN	0	-0.040	-0.017	18.863	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.871	0.950	21.549	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.022	0.001	18.419	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	208	GLY	0	-0.001	0.011	20.023	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	209	ASN	0	0.005	-0.001	18.702	0.007	0.007	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.055	-0.041	14.956	0.022	0.022	0.000	0.000	0.000	0.000
208	A	211	ALA	0	-0.011	0.014	14.227	-0.026	-0.026	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.934	0.960	9.321	0.107	0.107	0.000	0.000	0.000	0.000
210	A	213	ILE	0	0.020	0.017	11.267	-0.078	-0.078	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.726	0.842	3.503	-3.027	-2.222	0.025	-0.378	-0.452	0.003
212	A	215	GLY	0	0.013	-0.017	8.384	0.233	0.233	0.000	0.000	0.000	0.000
213	A	216	PHE	0	-0.011	0.006	11.265	-0.043	-0.043	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.014	-0.018	14.145	-0.043	-0.043	0.000	0.000	0.000	0.000
215	A	218	SER	0	-0.014	-0.013	16.678	0.024	0.024	0.000	0.000	0.000	0.000
216	A	219	ASN	0	0.034	-0.019	19.818	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	220	VAL	0	0.000	0.009	20.387	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	221	SER	0	0.007	-0.004	22.916	0.006	0.006	0.000	0.000	0.000	0.000
219	A	222	ASN	0	-0.025	0.013	25.408	0.013	0.013	0.000	0.000	0.000	0.000
220	A	223	TYR	0	0.009	0.003	26.819	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	224	ASN	0	-0.069	-0.020	24.934	0.005	0.005	0.000	0.000	0.000	0.000
222	A	225	PRO	0	0.077	0.049	24.898	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	226	TYR	0	0.036	-0.018	15.987	0.006	0.006	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.033	-0.027	20.911	0.017	0.017	0.000	0.000	0.000	0.000
225	A	228	THR	0	0.028	0.004	22.912	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	229	SER	0	0.038	0.025	26.537	0.006	0.006	0.000	0.000	0.000	0.000
227	A	230	ASN	0	-0.079	-0.043	28.912	0.005	0.005	0.000	0.000	0.000	0.000
228	A	231	PRO	0	-0.030	0.006	29.019	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	232	PRO	0	0.055	0.026	30.769	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	PRO	0	0.081	0.034	33.585	0.003	0.003	0.000	0.000	0.000	0.000
231	A	234	TYR	0	0.001	0.003	31.475	0.002	0.002	0.000	0.000	0.000	0.000
232	A	235	THR	0	-0.081	-0.038	29.994	0.002	0.002	0.000	0.000	0.000	0.000
233	A	236	SER	0	0.031	0.004	32.029	0.007	0.007	0.000	0.000	0.000	0.000
234	A	237	GLY	0	-0.015	-0.002	33.877	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	238	SER	0	-0.013	0.006	28.418	0.007	0.007	0.000	0.000	0.000	0.000
236	A	239	PRO	0	-0.014	0.006	26.178	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	SER	0	-0.049	-0.036	24.341	0.013	0.013	0.000	0.000	0.000	0.000
238	A	241	PRO	0	-0.012	-0.012	25.392	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	242	ASP	-1	-0.768	-0.870	23.191	0.032	0.032	0.000	0.000	0.000	0.000
240	A	243	GLU	-1	-0.707	-0.861	20.273	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	244	SER	0	-0.006	0.023	18.122	0.016	0.016	0.000	0.000	0.000	0.000
242	A	245	ARG	1	0.867	0.907	18.575	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	246	TYR	0	-0.055	-0.017	20.876	0.023	0.023	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.046	0.021	15.409	0.015	0.015	0.000	0.000	0.000	0.000
245	A	248	THR	0	-0.010	-0.006	16.546	0.047	0.047	0.000	0.000	0.000	0.000
246	A	249	ASN	0	-0.054	-0.033	17.547	0.041	0.041	0.000	0.000	0.000	0.000
247	A	250	ILE	0	0.015	0.020	17.035	0.012	0.012	0.000	0.000	0.000	0.000
248	A	251	ALA	0	-0.010	-0.002	14.159	0.023	0.023	0.000	0.000	0.000	0.000
249	A	252	ASN	0	-0.022	-0.034	15.858	0.086	0.086	0.000	0.000	0.000	0.000
250	A	253	ALA	0	0.041	0.027	18.298	0.011	0.011	0.000	0.000	0.000	0.000
251	A	254	MET	0	-0.044	-0.013	15.413	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.917	0.976	12.576	-0.487	-0.487	0.000	0.000	0.000	0.000
253	A	256	GLN	0	-0.023	-0.011	16.027	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	257	ARG	1	0.786	0.889	18.665	-0.139	-0.139	0.000	0.000	0.000	0.000
255	A	258	GLY	0	-0.031	-0.004	15.734	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	259	LEU	0	-0.056	-0.025	14.326	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	260	PRO	0	-0.019	-0.027	10.008	0.086	0.086	0.000	0.000	0.000	0.000
258	A	261	THR	0	0.017	-0.007	10.143	-0.025	-0.025	0.000	0.000	0.000	0.000
259	A	262	GLN	0	-0.087	-0.038	7.032	0.133	0.133	0.000	0.000	0.000	0.000
260	A	263	PHE	0	0.041	0.032	10.394	-0.103	-0.103	0.000	0.000	0.000	0.000
261	A	264	ILE	0	-0.062	-0.024	11.530	-0.066	-0.066	0.000	0.000	0.000	0.000
262	A	265	ILE	0	-0.002	-0.003	13.783	0.039	0.039	0.000	0.000	0.000	0.000
263	A	266	ASP	-1	-0.693	-0.840	17.335	-0.151	-0.151	0.000	0.000	0.000	0.000
264	A	267	GLN	0	-0.048	-0.036	20.168	0.036	0.036	0.000	0.000	0.000	0.000
265	A	268	SER	0	0.027	0.019	22.317	0.011	0.011	0.000	0.000	0.000	0.000
266	A	269	ARG	1	0.805	0.885	24.391	0.073	0.073	0.000	0.000	0.000	0.000
267	A	270	VAL	0	-0.022	-0.006	25.413	0.001	0.001	0.000	0.000	0.000	0.000
268	A	271	ALA	0	-0.026	-0.006	28.091	0.001	0.001	0.000	0.000	0.000	0.000
269	A	272	LEU	0	0.009	0.012	30.942	0.003	0.003	0.000	0.000	0.000	0.000
270	A	273	SER	0	0.012	-0.023	33.483	0.001	0.001	0.000	0.000	0.000	0.000
271	A	274	GLY	0	-0.026	-0.009	35.918	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	275	ALA	0	-0.018	0.016	34.827	0.000	0.000	0.000	0.000	0.000	0.000
273	A	276	ARG	1	0.809	0.911	29.406	0.021	0.021	0.000	0.000	0.000	0.000
274	A	277	SER	0	0.006	-0.006	36.902	0.002	0.002	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.941	-0.981	37.497	0.000	0.000	0.000	0.000	0.000	0.000
276	A	279	TRP	0	-0.048	-0.013	27.652	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	280	GLY	0	0.017	0.010	32.500	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	281	GLN	0	0.037	0.020	34.119	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	282	TRP	0	0.053	0.020	32.148	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	283	CYS	0	-0.051	-0.028	32.912	-0.003	-0.003	0.000	0.000	0.000	0.000
281	A	284	ASN	0	-0.029	-0.024	34.459	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	285	VAL	0	0.012	0.013	33.170	0.003	0.003	0.000	0.000	0.000	0.000
283	A	286	ASN	0	-0.064	-0.001	34.729	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	287	PRO	0	0.091	0.023	36.384	0.002	0.002	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.010	-0.029	31.456	0.002	0.002	0.000	0.000	0.000	0.000
286	A	289	GLY	0	0.018	0.010	30.908	0.000	0.000	0.000	0.000	0.000	0.000
287	A	290	PHE	0	-0.016	-0.005	27.151	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	291	GLY	0	0.042	0.010	24.731	0.008	0.008	0.000	0.000	0.000	0.000
289	A	292	GLN	0	-0.087	-0.048	19.645	0.012	0.012	0.000	0.000	0.000	0.000
290	A	293	PRO	0	0.031	0.015	21.159	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	294	PHE	0	-0.029	-0.020	12.220	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	295	THR	0	0.077	0.041	15.133	0.004	0.004	0.000	0.000	0.000	0.000
293	A	296	THR	0	-0.006	0.000	9.387	-0.010	-0.010	0.000	0.000	0.000	0.000
294	A	297	ASN	0	-0.017	0.003	11.412	0.051	0.051	0.000	0.000	0.000	0.000
295	A	298	THR	0	0.007	-0.004	11.810	0.031	0.031	0.000	0.000	0.000	0.000
296	A	299	ASN	0	-0.019	0.013	14.086	0.036	0.036	0.000	0.000	0.000	0.000
297	A	300	ASN	0	0.024	-0.009	13.386	0.069	0.069	0.000	0.000	0.000	0.000
298	A	301	PRO	0	0.031	0.029	10.248	-0.036	-0.036	0.000	0.000	0.000	0.000
299	A	302	ASN	0	0.021	0.018	9.397	0.210	0.210	0.000	0.000	0.000	0.000
300	A	303	VAL	0	-0.007	0.005	11.495	-0.051	-0.051	0.000	0.000	0.000	0.000
301	A	304	ASP	-1	-0.699	-0.798	6.865	-0.719	-0.719	0.000	0.000	0.000	0.000
302	A	305	ALA	0	-0.018	-0.029	9.138	-0.096	-0.096	0.000	0.000	0.000	0.000
303	A	306	ILE	0	0.021	0.041	12.142	0.043	0.043	0.000	0.000	0.000	0.000
304	A	307	VAL	0	-0.004	-0.010	14.485	-0.043	-0.043	0.000	0.000	0.000	0.000
305	A	308	TRP	0	-0.002	0.000	17.201	0.034	0.034	0.000	0.000	0.000	0.000
306	A	309	VAL	0	-0.040	-0.033	18.771	-0.025	-0.025	0.000	0.000	0.000	0.000
307	A	310	LYS	1	0.879	0.980	21.407	0.085	0.085	0.000	0.000	0.000	0.000
308	A	311	PRO	0	0.043	0.014	25.176	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	312	GLY	0	0.022	0.008	27.160	0.011	0.011	0.000	0.000	0.000	0.000
310	A	313	GLY	0	0.058	0.027	29.347	-0.002	-0.002	0.000	0.000	0.000	0.000
311	A	314	GLU	-1	-0.878	-0.918	30.075	-0.099	-0.099	0.000	0.000	0.000	0.000
312	A	315	SER	0	-0.010	-0.029	32.543	0.001	0.001	0.000	0.000	0.000	0.000
313	A	316	ASP	-1	-0.780	-0.884	31.646	-0.065	-0.065	0.000	0.000	0.000	0.000
314	A	317	GLY	0	0.003	-0.009	34.133	0.001	0.001	0.000	0.000	0.000	0.000
315	A	318	GLN	0	-0.036	-0.005	37.729	0.000	0.000	0.000	0.000	0.000	0.000
316	A	320	GLY	0	0.060	0.042	38.985	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	321	MET	0	-0.020	0.009	39.302	0.001	0.001	0.000	0.000	0.000	0.000
318	A	322	GLY	0	0.027	0.011	41.213	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	323	GLY	0	-0.001	-0.016	43.452	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	324	ALA	0	-0.047	0.001	39.709	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	325	PRO	0	0.032	0.036	38.671	0.002	0.002	0.000	0.000	0.000	0.000
322	A	326	ALA	0	0.035	-0.001	39.544	0.000	0.000	0.000	0.000	0.000	0.000
323	A	327	ALA	0	0.019	-0.002	34.096	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	328	GLY	0	-0.016	-0.008	33.020	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	329	MET	0	-0.053	-0.018	34.001	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	330	TRP	0	-0.012	-0.012	31.741	-0.002	-0.002	0.000	0.000	0.000	0.000
327	A	331	PHE	0	0.040	0.004	36.175	0.005	0.005	0.000	0.000	0.000	0.000
328	A	332	ASP	-1	-0.742	-0.849	37.074	-0.058	-0.058	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.008	-0.004	38.279	0.000	0.000	0.000	0.000	0.000	0.000
330	A	334	TYR	0	-0.027	-0.038	32.356	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	335	ALA	0	0.062	0.035	33.826	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	336	GLN	0	-0.003	0.001	34.548	0.002	0.002	0.000	0.000	0.000	0.000
333	A	337	MET	0	0.031	0.035	34.520	0.002	0.002	0.000	0.000	0.000	0.000
334	A	338	LEU	0	-0.048	-0.013	30.278	0.001	0.001	0.000	0.000	0.000	0.000
335	A	339	THR	0	-0.001	-0.004	31.985	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	340	GLN	0	-0.053	-0.037	33.490	0.000	0.000	0.000	0.000	0.000	0.000
337	A	341	ASN	0	-0.098	-0.050	33.554	0.006	0.006	0.000	0.000	0.000	0.000
338	A	342	ALA	0	-0.051	-0.019	29.339	0.000	0.000	0.000	0.000	0.000	0.000
339	A	343	HIS	0	0.032	0.027	23.995	0.001	0.001	0.000	0.000	0.000	0.000
340	A	344	ASP	-1	-0.846	-0.924	27.936	-0.038	-0.038	0.000	0.000	0.000	0.000
341	A	345	GLU	-1	-0.989	-0.997	21.951	-0.091	-0.091	0.000	0.000	0.000	0.000
342	A	346	ILE	0	-0.091	-0.032	26.028	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	347	ALA	0	0.005	-0.003	28.220	0.005	0.005	0.000	0.000	0.000	0.000

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