FMO DATABASE

FMODB ID: YV932

Calculation Name: 1YGA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YGA

Chain ID: A

ChEMBL ID:

UniProt ID: P53757

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	336
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5432808.562371
FMO2-HF: Nuclear repulsion	5301932.358227
FMO2-HF: Total energy	-130876.204144
FMO2-MP2: Total energy	-131258.633487

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:7:ASP)

Summations of interaction energy for fragment #1(A:7:ASP)

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.
-53.871	-52.207	-0.007	-0.767	-0.891	0.004

Interaction energy analysis for fragmet #1(A:7:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.937 / q_NPA : -0.980

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	9	LYS	1	0.892	0.932	3.861	-35.036	-33.372	-0.007	-0.767	-0.891	0.004
4	A	10	TYR	0	0.014	0.003	6.670	-4.092	-4.092	0.000	0.000	0.000	0.000
5	A	11	GLY	0	0.043	0.038	6.108	-2.104	-2.104	0.000	0.000	0.000	0.000
6	A	12	VAL	0	-0.042	-0.036	7.125	-3.164	-3.164	0.000	0.000	0.000	0.000
7	A	13	ILE	0	-0.004	0.005	8.099	2.164	2.164	0.000	0.000	0.000	0.000
8	A	14	THR	0	-0.013	-0.002	10.595	-1.238	-1.238	0.000	0.000	0.000	0.000
9	A	15	ILE	0	0.004	0.004	13.977	0.130	0.130	0.000	0.000	0.000	0.000
10	A	16	GLY	0	0.056	0.015	16.758	-0.585	-0.585	0.000	0.000	0.000	0.000
11	A	17	ASP	-1	-0.877	-0.938	19.817	12.528	12.528	0.000	0.000	0.000	0.000
12	A	18	GLU	-1	-0.809	-0.883	19.206	15.030	15.030	0.000	0.000	0.000	0.000
13	A	19	LYS	1	0.895	0.941	22.188	-12.472	-12.472	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.856	0.924	25.190	-11.391	-11.391	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.051	0.026	23.998	-0.250	-0.250	0.000	0.000	0.000	0.000
16	A	22	GLN	0	0.006	0.006	18.112	0.152	0.152	0.000	0.000	0.000	0.000
17	A	23	ALA	0	0.046	0.031	18.541	-0.392	-0.392	0.000	0.000	0.000	0.000
18	A	24	THR	0	-0.004	-0.009	14.022	0.909	0.909	0.000	0.000	0.000	0.000
19	A	25	ILE	0	0.001	0.001	13.489	-0.747	-0.747	0.000	0.000	0.000	0.000
20	A	26	ALA	0	0.034	0.018	10.776	2.049	2.049	0.000	0.000	0.000	0.000
21	A	27	PRO	0	0.011	-0.006	6.522	-1.500	-1.500	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.016	0.008	9.554	-1.027	-1.027	0.000	0.000	0.000	0.000
23	A	29	GLY	0	0.014	0.020	11.890	-0.866	-0.866	0.000	0.000	0.000	0.000
24	A	30	ALA	0	-0.012	0.000	13.389	-1.132	-1.132	0.000	0.000	0.000	0.000
25	A	31	THR	0	-0.046	-0.017	14.534	-1.456	-1.456	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.014	-0.004	15.455	1.070	1.070	0.000	0.000	0.000	0.000
27	A	33	VAL	0	-0.038	-0.024	13.932	-0.447	-0.447	0.000	0.000	0.000	0.000
28	A	34	ASP	-1	-0.805	-0.892	17.264	13.522	13.522	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.024	-0.015	19.184	0.468	0.468	0.000	0.000	0.000	0.000
30	A	36	LYS	1	0.815	0.907	18.841	-15.875	-15.875	0.000	0.000	0.000	0.000
31	A	37	VAL	0	0.016	-0.005	23.899	0.033	0.033	0.000	0.000	0.000	0.000
32	A	38	ASN	0	-0.007	-0.026	27.225	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	39	GLY	0	0.009	0.021	25.299	-0.228	-0.228	0.000	0.000	0.000	0.000
34	A	40	GLN	0	-0.010	0.002	25.575	0.225	0.225	0.000	0.000	0.000	0.000
35	A	41	SER	0	-0.022	-0.031	23.168	-0.125	-0.125	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.003	-0.014	25.054	-0.461	-0.461	0.000	0.000	0.000	0.000
37	A	43	VAL	0	0.005	0.013	22.232	-0.359	-0.359	0.000	0.000	0.000	0.000
38	A	44	GLN	0	-0.044	-0.014	24.575	0.543	0.543	0.000	0.000	0.000	0.000
39	A	45	GLY	0	0.039	0.003	20.821	0.280	0.280	0.000	0.000	0.000	0.000
40	A	46	TYR	0	-0.087	-0.075	18.427	-0.628	-0.628	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.005	-0.008	17.419	0.466	0.466	0.000	0.000	0.000	0.000
42	A	48	ASN	0	-0.019	-0.015	14.409	2.711	2.711	0.000	0.000	0.000	0.000
43	A	49	VAL	0	0.041	0.013	11.278	-1.033	-1.033	0.000	0.000	0.000	0.000
44	A	50	GLN	0	-0.008	-0.003	13.566	0.688	0.688	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.803	-0.888	14.769	15.567	15.567	0.000	0.000	0.000	0.000
46	A	52	TYR	0	0.039	0.028	16.428	-0.830	-0.830	0.000	0.000	0.000	0.000
47	A	53	LEU	0	-0.060	-0.022	14.356	-0.347	-0.347	0.000	0.000	0.000	0.000
48	A	54	THR	0	-0.081	-0.050	18.418	-0.514	-0.514	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.753	-0.828	21.347	12.425	12.425	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.007	0.010	23.165	-0.075	-0.075	0.000	0.000	0.000	0.000
51	A	57	ASN	0	-0.049	-0.036	25.390	-0.954	-0.954	0.000	0.000	0.000	0.000
52	A	58	MET	0	0.000	0.020	23.155	-0.301	-0.301	0.000	0.000	0.000	0.000
53	A	59	MET	0	-0.006	0.004	22.205	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	60	GLY	0	0.039	0.012	20.549	0.642	0.642	0.000	0.000	0.000	0.000
55	A	61	ALA	0	-0.037	0.001	19.425	0.642	0.642	0.000	0.000	0.000	0.000
56	A	62	THR	0	0.020	0.016	18.645	-0.933	-0.933	0.000	0.000	0.000	0.000
57	A	63	VAL	0	-0.033	-0.012	20.114	0.404	0.404	0.000	0.000	0.000	0.000
58	A	64	GLY	0	0.056	0.013	22.805	-0.238	-0.238	0.000	0.000	0.000	0.000
59	A	65	ARG	1	0.794	0.891	23.146	-11.697	-11.697	0.000	0.000	0.000	0.000
60	A	66	TYR	0	-0.007	-0.006	24.850	-0.267	-0.267	0.000	0.000	0.000	0.000
61	A	67	ALA	0	0.004	0.023	27.106	0.127	0.127	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.047	0.006	28.542	-0.500	-0.500	0.000	0.000	0.000	0.000
63	A	69	ARG	1	0.852	0.923	31.488	-8.526	-8.526	0.000	0.000	0.000	0.000
64	A	70	ILE	0	-0.001	0.003	31.263	-0.097	-0.097	0.000	0.000	0.000	0.000
65	A	71	ALA	0	0.046	0.016	35.405	0.053	0.053	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.940	0.957	38.301	-7.184	-7.184	0.000	0.000	0.000	0.000
67	A	73	GLY	0	0.029	0.021	34.704	0.070	0.070	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.072	-0.032	35.388	0.091	0.091	0.000	0.000	0.000	0.000
69	A	75	PHE	0	0.065	0.044	31.557	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	76	SER	0	0.004	-0.007	37.057	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	77	LEU	0	-0.035	-0.014	33.314	0.054	0.054	0.000	0.000	0.000	0.000
72	A	78	ASP	-1	-0.776	-0.872	38.048	7.755	7.755	0.000	0.000	0.000	0.000
73	A	79	ASP	-1	-0.842	-0.900	35.400	8.534	8.534	0.000	0.000	0.000	0.000
74	A	80	GLY	0	0.029	0.025	38.782	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	81	PRO	0	-0.021	-0.014	38.474	0.149	0.149	0.000	0.000	0.000	0.000
76	A	82	HIS	1	0.820	0.889	33.528	-8.726	-8.726	0.000	0.000	0.000	0.000
77	A	83	LYS	1	0.831	0.910	34.321	-8.890	-8.890	0.000	0.000	0.000	0.000
78	A	84	LEU	0	0.010	0.018	29.202	0.225	0.225	0.000	0.000	0.000	0.000
79	A	85	THR	0	0.018	-0.018	29.506	-0.430	-0.430	0.000	0.000	0.000	0.000
80	A	86	VAL	0	-0.069	-0.005	31.290	0.158	0.158	0.000	0.000	0.000	0.000
81	A	87	ASN	0	0.006	-0.007	29.036	-0.131	-0.131	0.000	0.000	0.000	0.000
82	A	88	ASN	0	0.005	0.007	32.776	-0.098	-0.098	0.000	0.000	0.000	0.000
83	A	89	CYS	0	0.018	0.003	35.345	-0.063	-0.063	0.000	0.000	0.000	0.000
84	A	90	GLY	0	0.031	0.027	38.058	-0.199	-0.199	0.000	0.000	0.000	0.000
85	A	91	ASN	0	-0.015	-0.010	36.697	-0.179	-0.179	0.000	0.000	0.000	0.000
86	A	92	THR	0	0.029	0.007	30.433	0.049	0.049	0.000	0.000	0.000	0.000
87	A	93	ASN	0	0.002	-0.015	31.188	-0.246	-0.246	0.000	0.000	0.000	0.000
88	A	94	HIS	0	0.049	0.026	26.258	0.325	0.325	0.000	0.000	0.000	0.000
89	A	95	SER	0	-0.005	-0.013	25.077	0.434	0.434	0.000	0.000	0.000	0.000
90	A	96	SER	0	-0.015	-0.024	25.951	0.365	0.365	0.000	0.000	0.000	0.000
91	A	97	ILE	0	0.014	0.015	24.404	0.485	0.485	0.000	0.000	0.000	0.000
92	A	98	SER	0	-0.021	-0.023	22.739	0.649	0.649	0.000	0.000	0.000	0.000
93	A	99	SER	0	-0.040	-0.003	22.104	0.556	0.556	0.000	0.000	0.000	0.000
94	A	100	LEU	0	0.013	-0.007	18.456	0.609	0.609	0.000	0.000	0.000	0.000
95	A	101	ASN	0	0.027	0.011	17.059	0.629	0.629	0.000	0.000	0.000	0.000
96	A	102	LEU	0	-0.015	-0.002	16.705	0.864	0.864	0.000	0.000	0.000	0.000
97	A	103	LYS	1	0.786	0.893	14.791	-13.940	-13.940	0.000	0.000	0.000	0.000
98	A	104	GLN	0	0.001	-0.013	8.317	-0.948	-0.948	0.000	0.000	0.000	0.000
99	A	105	TYR	0	0.021	0.022	11.253	-0.713	-0.713	0.000	0.000	0.000	0.000
100	A	106	LYS	1	0.882	0.934	6.007	-28.419	-28.419	0.000	0.000	0.000	0.000
101	A	107	ALA	0	0.027	0.018	7.299	-1.821	-1.821	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.022	-0.016	8.220	2.463	2.463	0.000	0.000	0.000	0.000
103	A	109	PRO	0	-0.010	-0.017	10.261	1.147	1.147	0.000	0.000	0.000	0.000
104	A	110	VAL	0	0.000	0.013	11.029	-1.044	-1.044	0.000	0.000	0.000	0.000
105	A	111	GLU	-1	-0.924	-0.951	13.252	14.816	14.816	0.000	0.000	0.000	0.000
106	A	112	ASN	0	-0.056	-0.052	16.812	0.102	0.102	0.000	0.000	0.000	0.000
107	A	113	PRO	0	0.019	0.021	19.557	-0.432	-0.432	0.000	0.000	0.000	0.000
108	A	114	SER	0	0.015	0.006	22.720	-0.665	-0.665	0.000	0.000	0.000	0.000
109	A	115	LYS	1	0.957	0.966	23.817	-10.846	-10.846	0.000	0.000	0.000	0.000
110	A	116	GLY	0	0.013	0.016	23.600	-0.340	-0.340	0.000	0.000	0.000	0.000
111	A	117	VAL	0	-0.009	0.000	23.254	-0.080	-0.080	0.000	0.000	0.000	0.000
112	A	118	TYR	0	-0.003	0.000	17.670	0.027	0.027	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.010	0.008	17.849	-0.468	-0.468	0.000	0.000	0.000	0.000
114	A	120	VAL	0	0.023	0.010	12.033	0.928	0.928	0.000	0.000	0.000	0.000
115	A	121	GLU	-1	-0.867	-0.940	14.001	15.064	15.064	0.000	0.000	0.000	0.000
116	A	122	PHE	0	0.009	0.006	9.980	1.885	1.885	0.000	0.000	0.000	0.000
117	A	123	LYS	1	0.850	0.926	12.393	-17.127	-17.127	0.000	0.000	0.000	0.000
118	A	124	LEU	0	0.003	-0.004	12.803	1.487	1.487	0.000	0.000	0.000	0.000
119	A	125	LEU	0	0.002	0.013	15.117	-1.019	-1.019	0.000	0.000	0.000	0.000
120	A	126	ASP	-1	-0.709	-0.829	17.417	14.285	14.285	0.000	0.000	0.000	0.000
121	A	127	ASP	-1	-0.732	-0.857	19.324	14.046	14.046	0.000	0.000	0.000	0.000
122	A	128	HIS	1	0.778	0.891	21.241	-12.006	-12.006	0.000	0.000	0.000	0.000
123	A	129	THR	0	-0.095	-0.066	19.513	-0.221	-0.221	0.000	0.000	0.000	0.000
124	A	130	GLN	0	-0.035	-0.036	16.797	1.213	1.213	0.000	0.000	0.000	0.000
125	A	131	PRO	0	-0.002	-0.010	14.525	-0.583	-0.583	0.000	0.000	0.000	0.000
126	A	132	ASN	0	-0.057	-0.012	16.284	0.164	0.164	0.000	0.000	0.000	0.000
127	A	133	PRO	0	0.038	0.022	19.235	-0.310	-0.310	0.000	0.000	0.000	0.000
128	A	134	ASN	0	0.013	-0.035	22.143	-0.040	-0.040	0.000	0.000	0.000	0.000
129	A	135	GLU	-1	-0.786	-0.843	24.161	10.642	10.642	0.000	0.000	0.000	0.000
130	A	136	PHE	0	-0.018	0.002	25.975	-0.499	-0.499	0.000	0.000	0.000	0.000
131	A	137	PRO	0	0.007	0.002	27.493	0.259	0.259	0.000	0.000	0.000	0.000
132	A	138	GLY	0	0.040	0.015	27.788	0.097	0.097	0.000	0.000	0.000	0.000
133	A	139	ASP	-1	-0.833	-0.892	22.665	12.551	12.551	0.000	0.000	0.000	0.000
134	A	140	LEU	0	-0.002	-0.012	22.414	-0.364	-0.364	0.000	0.000	0.000	0.000
135	A	141	GLU	-1	-0.839	-0.896	18.506	14.838	14.838	0.000	0.000	0.000	0.000
136	A	142	VAL	0	-0.003	-0.012	18.637	-0.763	-0.763	0.000	0.000	0.000	0.000
137	A	143	THR	0	-0.001	0.006	17.335	1.197	1.197	0.000	0.000	0.000	0.000
138	A	144	VAL	0	0.004	0.005	16.585	-0.899	-0.899	0.000	0.000	0.000	0.000
139	A	145	LYS	1	0.894	0.939	16.381	-12.071	-12.071	0.000	0.000	0.000	0.000
140	A	146	TYR	0	0.008	-0.004	16.202	-1.143	-1.143	0.000	0.000	0.000	0.000
141	A	147	THR	0	-0.026	-0.032	18.721	0.200	0.200	0.000	0.000	0.000	0.000
142	A	148	LEU	0	-0.036	0.011	20.150	-0.389	-0.389	0.000	0.000	0.000	0.000
143	A	149	ASN	0	0.039	0.016	22.401	0.081	0.081	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.002	-0.016	23.307	-0.191	-0.191	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.044	-0.017	25.893	-0.245	-0.245	0.000	0.000	0.000	0.000
146	A	152	GLU	-1	-0.857	-0.923	29.073	8.910	8.910	0.000	0.000	0.000	0.000
147	A	153	MET	0	-0.057	-0.006	27.515	-0.243	-0.243	0.000	0.000	0.000	0.000
148	A	154	THR	0	0.021	0.012	27.202	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	155	LEU	0	-0.013	-0.017	20.193	0.487	0.487	0.000	0.000	0.000	0.000
150	A	156	ASP	-1	-0.782	-0.876	24.031	10.694	10.694	0.000	0.000	0.000	0.000
151	A	157	MET	0	-0.050	-0.011	21.587	0.892	0.892	0.000	0.000	0.000	0.000
152	A	158	GLU	-1	-0.806	-0.878	21.724	11.286	11.286	0.000	0.000	0.000	0.000
153	A	159	TYR	0	-0.019	-0.021	20.800	0.468	0.468	0.000	0.000	0.000	0.000
154	A	160	GLN	0	-0.004	-0.013	21.845	-0.549	-0.549	0.000	0.000	0.000	0.000
155	A	161	ALA	0	-0.015	-0.014	21.819	0.628	0.628	0.000	0.000	0.000	0.000
156	A	162	GLN	0	0.031	0.010	22.398	-0.939	-0.939	0.000	0.000	0.000	0.000
157	A	163	LEU	0	-0.008	-0.001	24.181	0.460	0.460	0.000	0.000	0.000	0.000
158	A	164	VAL	0	0.005	0.012	22.189	-0.291	-0.291	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.879	0.934	25.315	-11.652	-11.652	0.000	0.000	0.000	0.000
160	A	166	GLY	0	0.020	0.012	27.555	0.153	0.153	0.000	0.000	0.000	0.000
161	A	167	ASP	-1	-0.813	-0.902	30.500	8.575	8.575	0.000	0.000	0.000	0.000
162	A	168	ALA	0	0.011	-0.008	32.335	-0.101	-0.101	0.000	0.000	0.000	0.000
163	A	169	THR	0	-0.040	-0.023	27.030	0.380	0.380	0.000	0.000	0.000	0.000
164	A	170	PRO	0	-0.010	0.009	30.263	-0.095	-0.095	0.000	0.000	0.000	0.000
165	A	171	ILE	0	-0.073	-0.030	25.037	0.415	0.415	0.000	0.000	0.000	0.000
166	A	172	ASN	0	0.016	-0.003	27.749	-0.361	-0.361	0.000	0.000	0.000	0.000
167	A	173	MET	0	0.025	0.025	20.847	0.082	0.082	0.000	0.000	0.000	0.000
168	A	174	THR	0	-0.045	-0.044	24.769	-0.260	-0.260	0.000	0.000	0.000	0.000
169	A	175	ASN	0	0.042	0.035	21.634	0.478	0.478	0.000	0.000	0.000	0.000
170	A	176	HIS	0	-0.017	-0.015	23.807	-0.797	-0.797	0.000	0.000	0.000	0.000
171	A	177	SER	0	-0.015	-0.025	23.020	0.190	0.190	0.000	0.000	0.000	0.000
172	A	178	TYR	0	-0.055	-0.048	24.874	-0.697	-0.697	0.000	0.000	0.000	0.000
173	A	179	PHE	0	0.022	-0.003	26.327	0.322	0.322	0.000	0.000	0.000	0.000
174	A	180	ASN	0	-0.009	-0.026	28.969	-0.468	-0.468	0.000	0.000	0.000	0.000
175	A	181	LEU	0	0.009	0.009	30.291	0.199	0.199	0.000	0.000	0.000	0.000
176	A	182	ASN	0	-0.002	0.006	32.434	-0.089	-0.089	0.000	0.000	0.000	0.000
177	A	183	LYS	1	0.901	0.964	24.370	-12.652	-12.652	0.000	0.000	0.000	0.000
178	A	184	VAL	0	-0.019	-0.025	29.406	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	185	LYS	1	0.796	0.892	31.466	-8.626	-8.626	0.000	0.000	0.000	0.000
180	A	186	SER	0	-0.029	-0.034	33.821	-0.378	-0.378	0.000	0.000	0.000	0.000
181	A	187	GLU	-1	-0.860	-0.893	27.526	11.247	11.247	0.000	0.000	0.000	0.000
182	A	188	LYS	1	0.851	0.898	28.997	-10.588	-10.588	0.000	0.000	0.000	0.000
183	A	189	SER	0	0.000	-0.026	33.423	-0.097	-0.097	0.000	0.000	0.000	0.000
184	A	190	ILE	0	0.015	0.036	33.737	0.057	0.057	0.000	0.000	0.000	0.000
185	A	191	ARG	1	0.870	0.960	36.101	-8.198	-8.198	0.000	0.000	0.000	0.000
186	A	192	GLY	0	-0.003	-0.009	39.138	0.091	0.091	0.000	0.000	0.000	0.000
187	A	193	THR	0	-0.062	-0.044	35.887	0.051	0.051	0.000	0.000	0.000	0.000
188	A	194	GLU	-1	-0.920	-0.962	38.704	7.133	7.133	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.014	-0.024	37.507	0.235	0.235	0.000	0.000	0.000	0.000
190	A	196	LYS	1	0.818	0.897	39.479	-7.167	-7.167	0.000	0.000	0.000	0.000
191	A	197	VAL	0	0.014	0.016	38.428	0.269	0.269	0.000	0.000	0.000	0.000
192	A	198	CYS	0	-0.053	-0.012	39.299	-0.185	-0.185	0.000	0.000	0.000	0.000
193	A	199	SER	0	-0.008	-0.011	41.555	-0.253	-0.253	0.000	0.000	0.000	0.000
194	A	200	ASN	0	0.012	-0.005	42.492	0.200	0.200	0.000	0.000	0.000	0.000
195	A	201	LYS	1	0.894	0.933	44.928	-6.355	-6.355	0.000	0.000	0.000	0.000
196	A	202	SER	0	-0.036	-0.031	41.765	0.186	0.186	0.000	0.000	0.000	0.000
197	A	203	LEU	0	0.046	0.026	39.585	-0.177	-0.177	0.000	0.000	0.000	0.000
198	A	204	GLU	-1	-0.770	-0.834	43.398	6.340	6.340	0.000	0.000	0.000	0.000
199	A	205	VAL	0	-0.040	-0.022	40.821	0.076	0.076	0.000	0.000	0.000	0.000
200	A	206	THR	0	-0.008	-0.016	43.665	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	207	GLU	-1	-0.907	-0.958	43.714	6.610	6.610	0.000	0.000	0.000	0.000
202	A	208	GLY	0	0.006	0.016	43.982	0.101	0.101	0.000	0.000	0.000	0.000
203	A	209	ALA	0	-0.039	-0.035	40.550	0.150	0.150	0.000	0.000	0.000	0.000
204	A	210	LEU	0	-0.003	-0.003	38.543	0.222	0.222	0.000	0.000	0.000	0.000
205	A	211	LEU	0	0.000	0.016	38.482	0.136	0.136	0.000	0.000	0.000	0.000
206	A	212	PRO	0	0.024	0.017	39.838	-0.198	-0.198	0.000	0.000	0.000	0.000
207	A	213	THR	0	-0.019	-0.050	42.831	0.020	0.020	0.000	0.000	0.000	0.000
208	A	214	GLY	0	0.014	0.020	45.187	-0.088	-0.088	0.000	0.000	0.000	0.000
209	A	215	LYS	1	0.843	0.917	46.143	-6.099	-6.099	0.000	0.000	0.000	0.000
210	A	216	ILE	0	0.001	0.000	44.880	0.149	0.149	0.000	0.000	0.000	0.000
211	A	217	ILE	0	-0.035	-0.015	46.442	-0.184	-0.184	0.000	0.000	0.000	0.000
212	A	218	GLU	-1	-0.801	-0.874	47.305	6.350	6.350	0.000	0.000	0.000	0.000
213	A	219	ARG	1	0.880	0.927	43.341	-7.230	-7.230	0.000	0.000	0.000	0.000
214	A	220	ASN	0	-0.009	-0.010	47.129	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	221	ILE	0	-0.031	-0.014	40.569	0.095	0.095	0.000	0.000	0.000	0.000
216	A	222	ALA	0	-0.016	0.013	44.529	-0.083	-0.083	0.000	0.000	0.000	0.000
217	A	223	THR	0	0.054	0.006	43.755	0.184	0.184	0.000	0.000	0.000	0.000
218	A	224	PHE	0	-0.014	-0.029	38.321	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	225	ASP	-1	-0.830	-0.875	44.208	6.485	6.485	0.000	0.000	0.000	0.000
220	A	226	SER	0	0.003	0.009	47.334	-0.159	-0.159	0.000	0.000	0.000	0.000
221	A	227	THR	0	-0.001	-0.010	48.272	0.138	0.138	0.000	0.000	0.000	0.000
222	A	228	LYS	1	0.930	0.969	48.500	-6.322	-6.322	0.000	0.000	0.000	0.000
223	A	229	PRO	0	0.015	0.012	43.270	-0.021	-0.021	0.000	0.000	0.000	0.000
224	A	230	THR	0	0.020	0.010	43.067	-0.147	-0.147	0.000	0.000	0.000	0.000
225	A	231	VAL	0	-0.029	-0.013	42.581	0.169	0.169	0.000	0.000	0.000	0.000
226	A	232	LEU	0	-0.012	0.003	37.677	-0.109	-0.109	0.000	0.000	0.000	0.000
227	A	233	HIS	0	0.001	-0.013	41.581	0.067	0.067	0.000	0.000	0.000	0.000
228	A	234	GLU	-1	-0.794	-0.864	40.228	8.141	8.141	0.000	0.000	0.000	0.000
229	A	235	ASP	-1	-0.879	-0.928	40.562	7.466	7.466	0.000	0.000	0.000	0.000
230	A	236	THR	0	-0.042	-0.010	42.921	0.004	0.004	0.000	0.000	0.000	0.000
231	A	237	PRO	0	0.027	0.003	42.896	0.011	0.011	0.000	0.000	0.000	0.000
232	A	238	VAL	0	0.019	0.007	39.913	0.177	0.177	0.000	0.000	0.000	0.000
233	A	239	PHE	0	-0.027	-0.020	38.546	-0.200	-0.200	0.000	0.000	0.000	0.000
234	A	240	ASP	-1	-0.730	-0.866	35.316	9.053	9.053	0.000	0.000	0.000	0.000
235	A	241	CYS	0	-0.100	-0.028	37.621	-0.162	-0.162	0.000	0.000	0.000	0.000
236	A	242	THR	0	0.049	0.016	36.296	0.071	0.071	0.000	0.000	0.000	0.000
237	A	243	PHE	0	-0.022	-0.001	38.090	-0.284	-0.284	0.000	0.000	0.000	0.000
238	A	244	ILE	0	0.027	0.004	38.806	0.197	0.197	0.000	0.000	0.000	0.000
239	A	245	ILE	0	0.022	0.014	35.441	-0.181	-0.181	0.000	0.000	0.000	0.000
240	A	246	ASP	-1	-0.857	-0.925	40.025	6.750	6.750	0.000	0.000	0.000	0.000
241	A	247	ALA	0	-0.013	-0.010	41.013	-0.067	-0.067	0.000	0.000	0.000	0.000
242	A	248	ASN	0	-0.019	-0.001	35.696	-0.143	-0.143	0.000	0.000	0.000	0.000
243	A	249	LYS	1	0.829	0.913	38.862	-6.679	-6.679	0.000	0.000	0.000	0.000
244	A	250	ASP	-1	-0.833	-0.912	40.644	6.913	6.913	0.000	0.000	0.000	0.000
245	A	251	LEU	0	-0.026	0.011	34.176	-0.087	-0.087	0.000	0.000	0.000	0.000
246	A	252	LYS	1	0.808	0.888	38.862	-7.193	-7.193	0.000	0.000	0.000	0.000
247	A	253	THR	0	0.030	0.011	35.550	-0.122	-0.122	0.000	0.000	0.000	0.000
248	A	254	THR	0	-0.010	-0.023	30.757	0.039	0.039	0.000	0.000	0.000	0.000
249	A	255	ASP	-1	-0.797	-0.825	30.921	9.633	9.633	0.000	0.000	0.000	0.000
250	A	256	SER	0	-0.004	-0.012	30.651	-0.289	-0.289	0.000	0.000	0.000	0.000
251	A	257	VAL	0	0.004	-0.009	28.318	-0.218	-0.218	0.000	0.000	0.000	0.000
252	A	258	SER	0	-0.048	-0.040	31.774	-0.187	-0.187	0.000	0.000	0.000	0.000
253	A	259	VAL	0	-0.050	-0.021	34.517	-0.259	-0.259	0.000	0.000	0.000	0.000
254	A	260	ASN	0	-0.059	-0.024	34.997	-0.371	-0.371	0.000	0.000	0.000	0.000
255	A	261	LYS	1	0.965	0.972	34.802	-7.213	-7.213	0.000	0.000	0.000	0.000
256	A	262	LEU	0	0.011	0.014	30.173	0.034	0.034	0.000	0.000	0.000	0.000
257	A	263	VAL	0	-0.013	-0.002	33.777	-0.160	-0.160	0.000	0.000	0.000	0.000
258	A	264	PRO	0	-0.001	0.008	35.163	0.179	0.179	0.000	0.000	0.000	0.000
259	A	265	VAL	0	-0.013	-0.047	34.101	-0.250	-0.250	0.000	0.000	0.000	0.000
260	A	266	PHE	0	0.022	0.008	34.172	-0.158	-0.158	0.000	0.000	0.000	0.000
261	A	267	LYS	1	0.778	0.882	35.522	-7.820	-7.820	0.000	0.000	0.000	0.000
262	A	268	ALA	0	0.022	0.010	35.149	-0.179	-0.179	0.000	0.000	0.000	0.000
263	A	269	TYR	0	-0.007	0.006	36.885	0.102	0.102	0.000	0.000	0.000	0.000
264	A	270	HIS	0	0.087	0.042	36.477	-0.093	-0.093	0.000	0.000	0.000	0.000
265	A	271	PRO	0	0.017	0.015	38.372	0.068	0.068	0.000	0.000	0.000	0.000
266	A	272	GLU	-1	-0.831	-0.893	38.670	8.048	8.048	0.000	0.000	0.000	0.000
267	A	273	SER	0	-0.040	-0.042	34.601	0.000	0.000	0.000	0.000	0.000	0.000
268	A	274	HIS	1	0.850	0.920	36.234	-7.668	-7.668	0.000	0.000	0.000	0.000
269	A	275	ILE	0	0.029	0.045	30.835	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	276	LYS	1	0.855	0.922	34.622	-8.314	-8.314	0.000	0.000	0.000	0.000
271	A	277	PHE	0	0.006	-0.008	29.241	0.242	0.242	0.000	0.000	0.000	0.000
272	A	278	GLU	-1	-0.817	-0.891	32.325	7.957	7.957	0.000	0.000	0.000	0.000
273	A	279	VAL	0	0.033	0.025	30.021	0.365	0.365	0.000	0.000	0.000	0.000
274	A	280	SER	0	0.014	0.003	31.080	-0.489	-0.489	0.000	0.000	0.000	0.000
275	A	281	THR	0	-0.009	-0.028	29.929	0.320	0.320	0.000	0.000	0.000	0.000
276	A	282	THR	0	0.036	0.029	30.893	-0.160	-0.160	0.000	0.000	0.000	0.000
277	A	283	GLU	-1	-0.737	-0.810	30.185	9.643	9.643	0.000	0.000	0.000	0.000
278	A	284	PRO	0	0.003	0.008	33.112	-0.190	-0.190	0.000	0.000	0.000	0.000
279	A	285	THR	0	-0.071	-0.056	35.189	-0.265	-0.265	0.000	0.000	0.000	0.000
280	A	286	VAL	0	0.030	0.008	32.863	0.284	0.284	0.000	0.000	0.000	0.000
281	A	287	HIS	0	-0.039	-0.020	33.104	-0.400	-0.400	0.000	0.000	0.000	0.000
282	A	288	LEU	0	-0.033	0.005	33.213	0.290	0.290	0.000	0.000	0.000	0.000
283	A	289	TYR	0	0.031	0.011	31.261	-0.278	-0.278	0.000	0.000	0.000	0.000
284	A	290	THR	0	-0.044	-0.060	33.606	0.197	0.197	0.000	0.000	0.000	0.000
285	A	291	GLY	0	0.083	0.039	32.713	0.031	0.031	0.000	0.000	0.000	0.000
286	A	292	ASP	-1	-0.790	-0.868	33.488	8.476	8.476	0.000	0.000	0.000	0.000
287	A	293	ASN	0	-0.027	-0.024	33.837	-0.316	-0.316	0.000	0.000	0.000	0.000
288	A	294	LEU	0	-0.066	-0.004	28.831	0.237	0.237	0.000	0.000	0.000	0.000
289	A	295	CYS	0	-0.006	-0.007	29.944	-0.211	-0.211	0.000	0.000	0.000	0.000
290	A	296	GLY	0	0.032	0.009	27.876	0.459	0.459	0.000	0.000	0.000	0.000
291	A	297	LYS	1	0.856	0.925	22.573	-14.032	-14.032	0.000	0.000	0.000	0.000
292	A	298	PHE	0	-0.045	-0.015	23.373	-0.095	-0.095	0.000	0.000	0.000	0.000
293	A	299	VAL	0	0.022	0.019	29.427	-0.144	-0.144	0.000	0.000	0.000	0.000
294	A	300	PRO	0	0.026	0.024	33.071	0.151	0.151	0.000	0.000	0.000	0.000
295	A	301	ARG	1	0.777	0.867	34.808	-8.092	-8.092	0.000	0.000	0.000	0.000
296	A	302	SER	0	-0.008	-0.014	31.214	0.063	0.063	0.000	0.000	0.000	0.000
297	A	303	GLY	0	0.013	-0.008	30.237	0.259	0.259	0.000	0.000	0.000	0.000
298	A	304	PHE	0	-0.023	-0.001	31.326	-0.149	-0.149	0.000	0.000	0.000	0.000
299	A	305	ALA	0	0.017	0.017	29.060	0.285	0.285	0.000	0.000	0.000	0.000
300	A	306	VAL	0	-0.033	-0.033	29.669	-0.387	-0.387	0.000	0.000	0.000	0.000
301	A	307	GLN	0	0.027	0.030	28.047	0.256	0.256	0.000	0.000	0.000	0.000
302	A	308	GLN	0	0.064	0.038	25.358	-0.541	-0.541	0.000	0.000	0.000	0.000
303	A	309	GLY	0	0.039	0.035	29.908	0.299	0.299	0.000	0.000	0.000	0.000
304	A	310	ARG	1	0.719	0.821	30.520	-9.863	-9.863	0.000	0.000	0.000	0.000
305	A	311	TYR	0	-0.018	-0.019	34.245	-0.098	-0.098	0.000	0.000	0.000	0.000
306	A	312	VAL	0	0.002	-0.001	35.100	0.242	0.242	0.000	0.000	0.000	0.000
307	A	313	ASP	-1	-0.757	-0.890	35.950	7.670	7.670	0.000	0.000	0.000	0.000
308	A	314	ALA	0	0.044	0.032	35.883	-0.130	-0.130	0.000	0.000	0.000	0.000
309	A	315	ILE	0	-0.010	0.007	34.291	-0.126	-0.126	0.000	0.000	0.000	0.000
310	A	316	ASN	0	-0.072	-0.051	36.694	-0.108	-0.108	0.000	0.000	0.000	0.000
311	A	317	ARG	1	0.805	0.901	40.098	-7.519	-7.519	0.000	0.000	0.000	0.000
312	A	318	ASP	-1	-0.888	-0.943	41.449	7.079	7.079	0.000	0.000	0.000	0.000
313	A	319	GLU	-1	-0.939	-0.969	42.869	6.919	6.919	0.000	0.000	0.000	0.000
314	A	320	TRP	0	-0.010	-0.024	38.854	0.167	0.167	0.000	0.000	0.000	0.000
315	A	321	ARG	1	0.847	0.927	37.874	-7.594	-7.594	0.000	0.000	0.000	0.000
316	A	322	GLY	0	0.021	0.007	36.922	0.200	0.200	0.000	0.000	0.000	0.000
317	A	323	CYS	0	-0.082	-0.030	35.499	0.191	0.191	0.000	0.000	0.000	0.000
318	A	324	VAL	0	0.014	0.006	32.541	0.314	0.314	0.000	0.000	0.000	0.000
319	A	325	LEU	0	-0.037	-0.010	32.628	0.207	0.207	0.000	0.000	0.000	0.000
320	A	326	LEU	0	0.020	0.026	27.337	-0.127	-0.127	0.000	0.000	0.000	0.000
321	A	327	LYS	1	0.857	0.888	31.689	-8.087	-8.087	0.000	0.000	0.000	0.000
322	A	328	ARG	1	0.872	0.923	30.606	-8.481	-8.481	0.000	0.000	0.000	0.000
323	A	329	GLY	0	-0.034	-0.009	30.574	-0.280	-0.280	0.000	0.000	0.000	0.000
324	A	330	GLU	-1	-0.918	-0.941	31.902	8.541	8.541	0.000	0.000	0.000	0.000
325	A	331	VAL	0	-0.026	-0.019	26.695	0.382	0.382	0.000	0.000	0.000	0.000
326	A	332	TYR	0	0.012	0.004	25.669	-0.231	-0.231	0.000	0.000	0.000	0.000
327	A	333	THR	0	0.028	-0.021	26.574	0.394	0.394	0.000	0.000	0.000	0.000
328	A	334	SER	0	-0.026	-0.025	26.331	-0.316	-0.316	0.000	0.000	0.000	0.000
329	A	335	LYS	1	0.830	0.908	26.036	-10.602	-10.602	0.000	0.000	0.000	0.000
330	A	336	THR	0	-0.014	-0.003	26.344	-0.568	-0.568	0.000	0.000	0.000	0.000
331	A	337	GLN	0	-0.046	-0.032	26.077	0.171	0.171	0.000	0.000	0.000	0.000
332	A	338	TYR	0	0.005	0.004	24.267	-0.228	-0.228	0.000	0.000	0.000	0.000
333	A	339	LYS	1	0.884	0.921	27.941	-9.043	-9.043	0.000	0.000	0.000	0.000
334	A	340	PHE	0	-0.011	-0.021	27.101	-0.103	-0.103	0.000	0.000	0.000	0.000
335	A	341	ASP	-1	-0.845	-0.917	31.215	8.583	8.583	0.000	0.000	0.000	0.000
336	A	342	ILE	0	-0.095	-0.049	30.943	-0.063	-0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASP)