FMO DATABASE

FMODB ID: JLGK9

Calculation Name: 5GYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GYL

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	OptHSide
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	377
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6136794.521516
FMO2-HF: Nuclear repulsion	5988357.321526
FMO2-HF: Total energy	-148437.19999
FMO2-MP2: Total energy	-148872.072654

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:29:ASN)

Summations of interaction energy for fragment #1(A:29:ASN)

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.
-12.272	-13.435	10.581	-4.058	-5.359	-0.029

Interaction energy analysis for fragmet #1(A:29:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.010 / q_NPA : -0.023

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	31	CYS	0	-0.084	-0.037	3.424	-1.125	0.622	-0.018	-0.653	-1.077	0.003
4	A	32	GLN	0	-0.035	0.001	1.819	-11.227	-14.225	10.600	-3.396	-4.206	-0.032
5	A	33	LEU	0	-0.044	-0.020	4.697	0.577	0.665	-0.001	-0.009	-0.076	0.000
6	A	34	GLU	-1	-0.896	-0.949	8.106	-1.517	-1.517	0.000	0.000	0.000	0.000
7	A	35	HIS	0	-0.005	-0.017	10.628	0.255	0.255	0.000	0.000	0.000	0.000
8	A	36	LEU	0	-0.060	-0.015	11.768	0.043	0.043	0.000	0.000	0.000	0.000
9	A	37	ASN	0	-0.008	-0.016	14.976	0.025	0.025	0.000	0.000	0.000	0.000
10	A	38	ALA	0	0.039	0.029	17.870	0.018	0.018	0.000	0.000	0.000	0.000
11	A	39	LEU	0	-0.023	-0.005	15.818	0.025	0.025	0.000	0.000	0.000	0.000
12	A	40	GLU	-1	-0.808	-0.890	20.463	-0.025	-0.025	0.000	0.000	0.000	0.000
13	A	41	PRO	0	-0.035	-0.031	21.948	0.019	0.019	0.000	0.000	0.000	0.000
14	A	42	ASP	-1	-0.840	-0.912	20.547	0.264	0.264	0.000	0.000	0.000	0.000
15	A	43	ASN	0	-0.007	-0.001	23.286	0.002	0.002	0.000	0.000	0.000	0.000
16	A	44	ARG	1	0.878	0.928	25.793	-0.097	-0.097	0.000	0.000	0.000	0.000
17	A	45	ILE	0	0.077	0.051	27.842	0.002	0.002	0.000	0.000	0.000	0.000
18	A	46	LYS	1	0.851	0.918	31.331	-0.113	-0.113	0.000	0.000	0.000	0.000
19	A	47	SER	0	0.006	-0.009	34.984	0.007	0.007	0.000	0.000	0.000	0.000
20	A	48	GLU	-1	-0.822	-0.909	37.230	0.086	0.086	0.000	0.000	0.000	0.000
21	A	49	GLY	0	-0.031	-0.021	39.717	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	50	GLY	0	-0.010	-0.018	37.025	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	51	LEU	0	-0.041	-0.002	31.996	0.003	0.003	0.000	0.000	0.000	0.000
24	A	52	ILE	0	0.017	0.011	27.923	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	53	GLU	-1	-0.820	-0.881	27.240	0.079	0.079	0.000	0.000	0.000	0.000
26	A	54	THR	0	0.029	0.015	22.492	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	55	TRP	0	-0.045	-0.031	19.125	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	56	ASN	0	0.006	-0.001	16.583	0.123	0.123	0.000	0.000	0.000	0.000
29	A	57	PRO	0	0.017	0.001	15.637	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	58	SER	0	0.009	0.000	12.657	0.143	0.143	0.000	0.000	0.000	0.000
31	A	59	ASN	0	-0.012	0.000	11.819	0.042	0.042	0.000	0.000	0.000	0.000
32	A	60	LYS	1	0.952	0.966	8.242	0.629	0.629	0.000	0.000	0.000	0.000
33	A	61	GLN	0	0.028	-0.001	9.182	-0.130	-0.130	0.000	0.000	0.000	0.000
34	A	62	PHE	0	0.024	0.012	11.572	-0.064	-0.064	0.000	0.000	0.000	0.000
35	A	63	ARG	1	0.870	0.934	5.062	-3.706	-3.706	0.000	0.000	0.000	0.000
36	A	65	ALA	0	-0.027	-0.029	8.451	0.005	0.005	0.000	0.000	0.000	0.000
37	A	66	GLY	0	0.029	0.023	11.384	0.034	0.034	0.000	0.000	0.000	0.000
38	A	67	VAL	0	-0.067	-0.041	12.168	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	68	ALA	0	0.008	0.009	15.336	0.033	0.033	0.000	0.000	0.000	0.000
40	A	69	LEU	0	-0.012	0.003	18.105	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	70	SER	0	0.003	0.001	21.022	0.016	0.016	0.000	0.000	0.000	0.000
42	A	71	ARG	1	0.809	0.876	24.454	-0.065	-0.065	0.000	0.000	0.000	0.000
43	A	72	ALA	0	-0.018	0.008	27.849	0.009	0.009	0.000	0.000	0.000	0.000
44	A	73	THR	0	-0.003	-0.012	31.136	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	74	LEU	0	-0.032	-0.016	34.566	0.008	0.008	0.000	0.000	0.000	0.000
46	A	75	GLN	0	0.047	0.028	37.670	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	76	PRO	0	0.046	0.041	40.994	0.005	0.005	0.000	0.000	0.000	0.000
48	A	77	ASN	0	-0.015	-0.003	44.159	0.003	0.003	0.000	0.000	0.000	0.000
49	A	78	SER	0	-0.054	-0.038	40.230	0.006	0.006	0.000	0.000	0.000	0.000
50	A	79	LEU	0	-0.007	-0.013	39.963	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	80	ARG	1	0.860	0.929	28.936	-0.164	-0.164	0.000	0.000	0.000	0.000
52	A	81	ARG	1	0.729	0.819	36.594	-0.141	-0.141	0.000	0.000	0.000	0.000
53	A	82	PRO	0	0.018	0.002	35.035	0.007	0.007	0.000	0.000	0.000	0.000
54	A	83	PHE	0	-0.027	-0.008	28.164	0.008	0.008	0.000	0.000	0.000	0.000
55	A	84	TYR	0	0.058	0.037	29.301	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	85	THR	0	0.018	0.000	23.805	0.015	0.015	0.000	0.000	0.000	0.000
57	A	86	ASN	0	0.003	-0.004	20.806	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	87	ALA	0	0.036	0.004	20.627	0.042	0.042	0.000	0.000	0.000	0.000
59	A	88	PRO	0	-0.022	0.014	21.081	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	89	GLN	0	0.037	0.005	22.563	0.016	0.016	0.000	0.000	0.000	0.000
61	A	90	GLU	-1	-0.841	-0.924	24.178	0.039	0.039	0.000	0.000	0.000	0.000
62	A	91	ILE	0	-0.028	-0.022	25.835	0.005	0.005	0.000	0.000	0.000	0.000
63	A	92	PHE	0	0.035	0.018	28.438	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	93	ILE	0	-0.024	-0.002	29.980	0.007	0.007	0.000	0.000	0.000	0.000
65	A	94	GLN	0	0.040	0.023	30.709	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	95	GLN	0	-0.025	-0.026	33.182	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	96	GLY	0	0.054	0.034	36.743	0.009	0.009	0.000	0.000	0.000	0.000
68	A	97	ASN	0	-0.043	-0.042	39.421	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	98	GLY	0	0.034	0.021	41.114	0.002	0.002	0.000	0.000	0.000	0.000
70	A	99	TYR	0	-0.028	-0.010	41.380	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	100	PHE	0	-0.006	-0.016	36.088	0.006	0.006	0.000	0.000	0.000	0.000
72	A	101	GLY	0	0.048	0.021	37.969	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	102	MET	0	-0.085	-0.015	33.207	0.012	0.012	0.000	0.000	0.000	0.000
74	A	103	VAL	0	-0.020	0.001	36.397	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	104	PHE	0	0.018	-0.006	33.692	0.013	0.013	0.000	0.000	0.000	0.000
76	A	105	PRO	0	0.025	0.004	35.066	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	106	GLY	0	0.015	0.000	38.258	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	107	CYS	0	-0.069	-0.033	38.598	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	108	VAL	0	0.058	0.028	42.632	0.003	0.003	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.926	-0.964	45.398	0.098	0.098	0.000	0.000	0.000	0.000
81	A	110	THR	0	-0.054	-0.023	46.142	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	111	PHE	0	-0.063	-0.021	46.428	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	112	GLU	-1	-0.853	-0.938	49.661	0.066	0.066	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.780	-0.862	53.045	0.050	0.050	0.000	0.000	0.000	0.000
85	A	114	PRO	0	0.014	-0.002	55.768	0.002	0.002	0.000	0.000	0.000	0.000
86	A	115	ARG	1	0.974	0.998	59.113	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	124	LYS	1	0.957	0.960	55.896	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	125	PHE	0	-0.001	0.005	53.732	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	126	ARG	1	0.714	0.842	55.502	-0.053	-0.053	0.000	0.000	0.000	0.000
90	A	127	ASP	-1	-0.844	-0.938	50.290	0.076	0.076	0.000	0.000	0.000	0.000
91	A	128	SER	0	-0.032	-0.022	50.436	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	129	HIS	0	0.019	-0.001	45.100	0.002	0.002	0.000	0.000	0.000	0.000
93	A	130	GLN	0	0.044	0.028	40.688	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	131	LYS	1	0.895	0.964	41.458	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	132	VAL	0	-0.024	0.007	41.794	0.006	0.006	0.000	0.000	0.000	0.000
96	A	133	ASN	0	-0.049	-0.030	39.328	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	134	ARG	1	0.870	0.913	41.168	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	135	PHE	0	-0.041	-0.017	37.073	0.000	0.000	0.000	0.000	0.000	0.000
99	A	136	ARG	1	0.907	0.935	38.436	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	137	GLU	-1	-0.875	-0.939	36.460	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	138	GLY	0	-0.014	-0.010	34.264	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	139	ASP	-1	-0.832	-0.904	34.134	0.021	0.021	0.000	0.000	0.000	0.000
103	A	140	ILE	0	-0.011	-0.002	27.884	0.003	0.003	0.000	0.000	0.000	0.000
104	A	141	ILE	0	-0.021	-0.028	30.680	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	142	ALA	0	0.020	0.020	28.705	0.008	0.008	0.000	0.000	0.000	0.000
106	A	143	VAL	0	0.016	-0.013	28.250	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	144	PRO	0	-0.022	-0.019	27.411	0.017	0.017	0.000	0.000	0.000	0.000
108	A	145	THR	0	0.024	-0.010	24.569	0.006	0.006	0.000	0.000	0.000	0.000
109	A	146	GLY	0	-0.012	-0.005	26.658	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	147	VAL	0	-0.067	-0.020	28.986	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	148	VAL	0	-0.016	-0.003	31.333	0.005	0.005	0.000	0.000	0.000	0.000
112	A	149	PHE	0	0.024	-0.001	32.038	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	150	TRP	0	0.016	0.009	34.082	0.006	0.006	0.000	0.000	0.000	0.000
114	A	151	MET	0	-0.010	-0.005	33.346	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	152	PHE	0	0.020	0.002	37.462	0.004	0.004	0.000	0.000	0.000	0.000
116	A	153	ASN	0	-0.033	-0.020	40.001	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	154	ASP	-1	-0.751	-0.854	41.684	0.046	0.046	0.000	0.000	0.000	0.000
118	A	155	GLN	0	-0.054	-0.029	44.358	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	156	ASP	-1	-0.851	-0.928	45.317	0.027	0.027	0.000	0.000	0.000	0.000
120	A	157	THR	0	-0.042	-0.017	41.327	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	158	PRO	0	-0.025	-0.012	38.851	0.004	0.004	0.000	0.000	0.000	0.000
122	A	159	VAL	0	0.011	0.019	35.627	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	160	ILE	0	-0.037	-0.004	31.753	0.008	0.008	0.000	0.000	0.000	0.000
124	A	161	ALA	0	0.001	-0.004	31.454	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	162	VAL	0	0.002	0.003	25.362	0.012	0.012	0.000	0.000	0.000	0.000
126	A	163	SER	0	-0.040	-0.013	25.805	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	164	LEU	0	-0.001	0.001	18.982	0.008	0.008	0.000	0.000	0.000	0.000
128	A	165	ILE	0	0.006	-0.011	20.253	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	166	ASP	-1	-0.782	-0.906	16.622	0.399	0.399	0.000	0.000	0.000	0.000
130	A	167	THR	0	0.004	-0.006	14.775	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	168	SER	0	-0.027	0.012	12.750	0.076	0.076	0.000	0.000	0.000	0.000
132	A	169	SER	0	0.010	0.016	14.640	0.003	0.003	0.000	0.000	0.000	0.000
133	A	170	PHE	0	0.014	-0.006	14.879	0.033	0.033	0.000	0.000	0.000	0.000
134	A	171	GLN	0	-0.049	-0.012	18.845	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	172	ASN	0	-0.041	-0.030	17.612	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	173	GLN	0	-0.031	-0.017	18.951	0.058	0.058	0.000	0.000	0.000	0.000
137	A	174	LEU	0	-0.034	-0.003	20.493	0.001	0.001	0.000	0.000	0.000	0.000
138	A	175	ASP	-1	-0.751	-0.840	16.304	0.871	0.871	0.000	0.000	0.000	0.000
139	A	176	GLN	0	-0.002	-0.015	11.918	-0.077	-0.077	0.000	0.000	0.000	0.000
140	A	177	MET	0	-0.018	0.012	15.280	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	178	PRO	0	-0.015	-0.012	17.506	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	179	ARG	1	0.797	0.873	19.592	-0.626	-0.626	0.000	0.000	0.000	0.000
143	A	180	ARG	1	0.794	0.889	23.786	-0.268	-0.268	0.000	0.000	0.000	0.000
144	A	181	PHE	0	0.001	0.009	25.667	0.010	0.010	0.000	0.000	0.000	0.000
145	A	182	TYR	0	0.033	-0.010	30.011	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	183	LEU	0	0.019	0.002	33.232	0.003	0.003	0.000	0.000	0.000	0.000
147	A	184	ALA	0	-0.042	-0.027	36.618	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	185	GLY	0	-0.003	-0.014	36.808	0.006	0.006	0.000	0.000	0.000	0.000
149	A	186	ASN	0	-0.016	-0.010	37.208	0.015	0.015	0.000	0.000	0.000	0.000
150	A	187	HIS	0	0.041	0.035	32.367	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	188	GLU	-1	-0.866	-0.933	29.867	0.222	0.222	0.000	0.000	0.000	0.000
152	A	189	GLN	0	-0.030	-0.035	25.772	0.005	0.005	0.000	0.000	0.000	0.000
153	A	190	GLU	-1	-0.741	-0.841	25.944	0.220	0.220	0.000	0.000	0.000	0.000
154	A	191	PHE	0	0.030	0.012	20.576	0.004	0.004	0.000	0.000	0.000	0.000
155	A	206	GLY	0	0.019	0.009	32.136	0.008	0.008	0.000	0.000	0.000	0.000
156	A	207	GLY	0	-0.004	0.005	32.902	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	208	ASN	0	-0.076	-0.035	33.770	0.013	0.013	0.000	0.000	0.000	0.000
158	A	209	ILE	0	0.017	0.005	32.515	0.005	0.005	0.000	0.000	0.000	0.000
159	A	210	PHE	0	0.016	-0.009	35.395	0.003	0.003	0.000	0.000	0.000	0.000
160	A	211	SER	0	-0.066	-0.031	36.935	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	212	GLY	0	0.027	0.023	36.771	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	213	PHE	0	-0.044	-0.007	37.045	0.001	0.001	0.000	0.000	0.000	0.000
163	A	214	LYS	1	0.957	0.977	40.664	-0.185	-0.185	0.000	0.000	0.000	0.000
164	A	215	ARG	1	0.918	0.938	44.124	-0.137	-0.137	0.000	0.000	0.000	0.000
165	A	216	ASP	-1	-0.864	-0.940	46.723	0.143	0.143	0.000	0.000	0.000	0.000
166	A	217	PHE	0	0.042	0.027	43.086	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	218	LEU	0	-0.003	-0.005	42.416	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	219	GLU	-1	-0.788	-0.867	46.474	0.116	0.116	0.000	0.000	0.000	0.000
169	A	220	ASP	-1	-0.879	-0.927	50.109	0.113	0.113	0.000	0.000	0.000	0.000
170	A	221	ALA	0	-0.082	-0.037	46.698	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	222	LEU	0	-0.051	-0.033	45.768	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	223	ASN	0	0.002	0.014	49.599	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	224	VAL	0	-0.043	-0.013	49.900	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	225	ASN	0	0.020	0.000	52.865	0.004	0.004	0.000	0.000	0.000	0.000
175	A	226	ARG	1	0.901	0.890	50.884	-0.119	-0.119	0.000	0.000	0.000	0.000
176	A	227	ARG	1	0.899	0.951	50.676	-0.083	-0.083	0.000	0.000	0.000	0.000
177	A	228	ILE	0	0.005	0.001	49.128	0.002	0.002	0.000	0.000	0.000	0.000
178	A	229	VAL	0	0.080	0.056	46.037	0.004	0.004	0.000	0.000	0.000	0.000
179	A	230	ASN	0	0.017	0.006	45.871	0.011	0.011	0.000	0.000	0.000	0.000
180	A	231	LYS	1	0.919	0.959	45.636	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	232	LEU	0	-0.004	0.020	42.672	0.003	0.003	0.000	0.000	0.000	0.000
182	A	233	GLN	0	-0.038	-0.040	41.398	0.000	0.000	0.000	0.000	0.000	0.000
183	A	234	GLY	0	-0.016	0.010	41.008	0.007	0.007	0.000	0.000	0.000	0.000
184	A	235	ARG	1	0.933	0.962	42.081	-0.145	-0.145	0.000	0.000	0.000	0.000
185	A	236	ASN	0	-0.055	-0.043	44.226	0.004	0.004	0.000	0.000	0.000	0.000
186	A	237	GLU	-1	-0.823	-0.867	40.284	0.133	0.133	0.000	0.000	0.000	0.000
187	A	238	ASP	-1	-0.826	-0.915	42.533	0.124	0.124	0.000	0.000	0.000	0.000
188	A	239	GLU	-1	-0.893	-0.949	37.891	0.171	0.171	0.000	0.000	0.000	0.000
189	A	240	GLU	-1	-0.877	-0.930	37.721	0.121	0.121	0.000	0.000	0.000	0.000
190	A	241	LYS	1	0.814	0.934	39.227	-0.111	-0.111	0.000	0.000	0.000	0.000
191	A	242	GLY	0	0.100	0.029	36.103	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	243	ALA	0	0.039	0.031	32.931	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	244	ILE	0	-0.038	-0.014	33.692	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	245	VAL	0	-0.007	0.018	37.175	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	246	LYS	1	0.905	0.928	40.875	-0.082	-0.082	0.000	0.000	0.000	0.000
196	A	247	VAL	0	-0.013	-0.008	44.132	0.004	0.004	0.000	0.000	0.000	0.000
197	A	248	LYS	1	0.955	0.971	46.692	-0.062	-0.062	0.000	0.000	0.000	0.000
198	A	249	GLY	0	-0.018	-0.011	50.070	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	250	GLY	0	0.037	0.036	48.505	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	251	LEU	0	-0.038	-0.025	44.676	0.004	0.004	0.000	0.000	0.000	0.000
201	A	252	SER	0	-0.050	-0.018	48.896	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	253	ILE	0	0.005	0.011	45.165	0.004	0.004	0.000	0.000	0.000	0.000
203	A	254	ILE	0	0.013	0.018	49.144	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	255	THR	0	0.024	-0.011	47.455	0.003	0.003	0.000	0.000	0.000	0.000
205	A	256	PRO	0	-0.054	-0.012	48.897	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	257	PRO	0	0.018	0.017	50.960	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	317	ILE	0	0.045	0.016	37.934	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	319	THR	0	0.003	0.001	39.748	0.002	0.002	0.000	0.000	0.000	0.000
209	A	320	ALA	0	-0.006	0.005	37.241	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	321	ARG	1	0.813	0.891	35.840	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	322	LEU	0	0.040	0.008	32.781	0.001	0.001	0.000	0.000	0.000	0.000
212	A	323	HIS	0	-0.001	0.009	33.166	0.008	0.008	0.000	0.000	0.000	0.000
213	A	324	GLN	0	0.007	-0.007	33.749	0.002	0.002	0.000	0.000	0.000	0.000
214	A	325	ASN	0	-0.068	-0.041	34.113	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	326	ILE	0	-0.004	-0.003	29.511	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	327	GLY	0	0.073	0.040	33.603	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	328	SER	0	-0.023	-0.021	35.359	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	329	SER	0	-0.027	0.009	37.911	0.000	0.000	0.000	0.000	0.000	0.000
219	A	330	SER	0	-0.035	-0.007	36.640	0.001	0.001	0.000	0.000	0.000	0.000
220	A	331	SER	0	0.041	0.007	39.128	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	332	PRO	0	-0.074	-0.035	35.789	0.002	0.002	0.000	0.000	0.000	0.000
222	A	333	ASP	-1	-0.726	-0.861	31.944	-0.069	-0.069	0.000	0.000	0.000	0.000
223	A	334	ILE	0	-0.030	-0.012	30.664	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	335	TYR	0	-0.007	-0.024	34.740	0.002	0.002	0.000	0.000	0.000	0.000
225	A	336	ASN	0	0.036	0.025	36.945	0.005	0.005	0.000	0.000	0.000	0.000
226	A	337	PRO	0	0.064	0.033	38.694	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	338	GLN	0	-0.004	-0.002	40.460	0.006	0.006	0.000	0.000	0.000	0.000
228	A	339	ALA	0	-0.025	-0.020	35.162	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	340	GLY	0	0.051	0.029	34.593	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	341	ARG	1	0.894	0.938	33.960	0.070	0.070	0.000	0.000	0.000	0.000
231	A	342	ILE	0	0.018	0.004	28.570	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	343	LYS	1	0.871	0.947	30.943	0.047	0.047	0.000	0.000	0.000	0.000
233	A	344	THR	0	-0.026	-0.009	27.088	0.001	0.001	0.000	0.000	0.000	0.000
234	A	345	VAL	0	-0.018	0.006	28.819	0.005	0.005	0.000	0.000	0.000	0.000
235	A	346	THR	0	0.038	-0.001	27.026	0.003	0.003	0.000	0.000	0.000	0.000
236	A	347	SER	0	-0.042	-0.051	27.740	0.002	0.002	0.000	0.000	0.000	0.000
237	A	348	PHE	0	-0.066	-0.045	28.506	0.007	0.007	0.000	0.000	0.000	0.000
238	A	349	ASP	-1	-0.776	-0.853	31.928	-0.025	-0.025	0.000	0.000	0.000	0.000
239	A	350	LEU	0	-0.026	-0.013	31.439	0.005	0.005	0.000	0.000	0.000	0.000
240	A	351	PRO	0	0.033	0.014	31.470	0.006	0.006	0.000	0.000	0.000	0.000
241	A	352	ALA	0	0.035	0.016	31.376	0.008	0.008	0.000	0.000	0.000	0.000
242	A	353	LEU	0	0.035	0.017	26.875	0.017	0.017	0.000	0.000	0.000	0.000
243	A	354	ARG	1	0.901	0.954	26.424	-0.062	-0.062	0.000	0.000	0.000	0.000
244	A	355	PHE	0	-0.053	-0.030	26.605	0.009	0.009	0.000	0.000	0.000	0.000
245	A	356	LEU	0	-0.009	0.002	24.632	0.024	0.024	0.000	0.000	0.000	0.000
246	A	357	LYS	1	0.811	0.900	20.976	-0.070	-0.070	0.000	0.000	0.000	0.000
247	A	358	LEU	0	-0.009	0.009	20.019	0.001	0.001	0.000	0.000	0.000	0.000
248	A	359	SER	0	-0.022	-0.029	22.962	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	360	ALA	0	0.047	0.029	23.755	0.000	0.000	0.000	0.000	0.000	0.000
250	A	361	GLU	-1	-0.849	-0.901	24.695	-0.179	-0.179	0.000	0.000	0.000	0.000
251	A	362	PHE	0	0.006	0.013	26.740	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	363	GLY	0	0.037	0.014	29.475	-0.007	-0.007	0.000	0.000	0.000	0.000
253	A	364	SER	0	-0.067	-0.042	30.314	0.008	0.008	0.000	0.000	0.000	0.000
254	A	365	LEU	0	-0.030	-0.007	29.443	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	366	HIS	0	0.032	-0.002	33.094	0.003	0.003	0.000	0.000	0.000	0.000
256	A	367	LYS	1	0.943	0.986	35.044	0.112	0.112	0.000	0.000	0.000	0.000
257	A	368	ASN	0	-0.100	-0.081	34.608	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	369	ALA	0	0.023	0.031	34.444	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	370	MET	0	0.005	-0.020	29.674	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	371	PHE	0	0.015	0.017	24.297	0.020	0.020	0.000	0.000	0.000	0.000
261	A	372	VAL	0	-0.019	-0.004	26.889	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	373	PRO	0	0.029	0.003	22.799	0.000	0.000	0.000	0.000	0.000	0.000
263	A	374	HIS	0	-0.061	-0.025	21.854	0.024	0.024	0.000	0.000	0.000	0.000
264	A	375	TYR	0	0.085	0.049	17.218	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	376	ASN	0	0.034	0.022	16.986	0.102	0.102	0.000	0.000	0.000	0.000
266	A	377	LEU	0	0.041	0.021	16.592	-0.056	-0.056	0.000	0.000	0.000	0.000
267	A	378	ASN	0	-0.014	0.005	16.382	-0.058	-0.058	0.000	0.000	0.000	0.000
268	A	379	ALA	0	0.027	0.011	16.073	0.081	0.081	0.000	0.000	0.000	0.000
269	A	380	ASN	0	0.071	0.056	10.818	-0.272	-0.272	0.000	0.000	0.000	0.000
270	A	381	SER	0	-0.007	-0.014	14.699	0.082	0.082	0.000	0.000	0.000	0.000
271	A	382	ILE	0	-0.021	-0.004	16.515	-0.045	-0.045	0.000	0.000	0.000	0.000
272	A	383	LEU	0	-0.017	-0.004	18.713	0.027	0.027	0.000	0.000	0.000	0.000
273	A	384	TYR	0	0.019	0.007	21.320	0.006	0.006	0.000	0.000	0.000	0.000
274	A	385	ALA	0	0.004	0.014	24.183	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	386	LEU	0	-0.020	-0.011	27.076	0.018	0.018	0.000	0.000	0.000	0.000
276	A	387	LYS	1	0.950	0.962	30.527	0.055	0.055	0.000	0.000	0.000	0.000
277	A	388	GLY	0	0.019	0.022	32.139	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	389	ARG	1	0.887	0.919	29.722	0.135	0.135	0.000	0.000	0.000	0.000
279	A	390	ALA	0	-0.012	-0.007	27.545	0.004	0.004	0.000	0.000	0.000	0.000
280	A	391	ARG	1	0.920	0.972	25.775	0.309	0.309	0.000	0.000	0.000	0.000
281	A	392	LEU	0	-0.042	-0.022	22.098	0.002	0.002	0.000	0.000	0.000	0.000
282	A	393	GLN	0	-0.013	-0.013	21.172	0.018	0.018	0.000	0.000	0.000	0.000
283	A	394	ILE	0	0.023	0.007	15.184	0.016	0.016	0.000	0.000	0.000	0.000
284	A	395	VAL	0	0.000	0.010	16.253	-0.038	-0.038	0.000	0.000	0.000	0.000
285	A	396	ASN	0	0.038	0.029	10.895	0.055	0.055	0.000	0.000	0.000	0.000
286	A	397	CYS	0	0.008	-0.014	9.190	0.055	0.055	0.000	0.000	0.000	0.000
287	A	398	LYS	1	0.940	0.963	9.246	2.618	2.618	0.000	0.000	0.000	0.000
288	A	399	GLY	0	0.029	0.033	13.653	0.125	0.125	0.000	0.000	0.000	0.000
289	A	400	ASN	0	-0.018	-0.002	13.811	0.154	0.154	0.000	0.000	0.000	0.000
290	A	401	SER	0	0.017	-0.009	15.607	-0.047	-0.047	0.000	0.000	0.000	0.000
291	A	402	VAL	0	0.005	0.009	11.869	-0.040	-0.040	0.000	0.000	0.000	0.000
292	A	403	PHE	0	-0.040	-0.031	14.979	0.067	0.067	0.000	0.000	0.000	0.000
293	A	404	ASP	-1	-0.843	-0.923	18.106	-0.415	-0.415	0.000	0.000	0.000	0.000
294	A	405	GLY	0	0.029	0.026	21.779	0.018	0.018	0.000	0.000	0.000	0.000
295	A	406	GLU	-1	-0.860	-0.925	24.210	-0.166	-0.166	0.000	0.000	0.000	0.000
296	A	407	LEU	0	-0.011	0.002	22.386	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	408	GLU	-1	-0.887	-0.945	25.372	-0.088	-0.088	0.000	0.000	0.000	0.000
298	A	409	ALA	0	-0.033	-0.026	27.415	0.005	0.005	0.000	0.000	0.000	0.000
299	A	410	GLY	0	0.023	0.023	28.135	0.005	0.005	0.000	0.000	0.000	0.000
300	A	411	ARG	1	0.806	0.879	23.481	0.094	0.094	0.000	0.000	0.000	0.000
301	A	412	ALA	0	-0.013	-0.016	20.274	-0.009	-0.009	0.000	0.000	0.000	0.000
302	A	413	LEU	0	-0.036	-0.015	17.428	-0.005	-0.005	0.000	0.000	0.000	0.000
303	A	414	ILE	0	0.002	0.006	12.483	0.018	0.018	0.000	0.000	0.000	0.000
304	A	415	VAL	0	-0.019	-0.011	14.998	-0.096	-0.096	0.000	0.000	0.000	0.000
305	A	416	PRO	0	0.008	0.000	9.966	0.103	0.103	0.000	0.000	0.000	0.000
306	A	417	GLN	0	0.019	-0.001	11.574	0.020	0.020	0.000	0.000	0.000	0.000
307	A	418	ASN	0	-0.075	-0.052	11.937	-0.105	-0.105	0.000	0.000	0.000	0.000
308	A	419	PHE	0	-0.028	-0.005	8.766	-0.058	-0.058	0.000	0.000	0.000	0.000
309	A	420	ALA	0	-0.020	0.005	14.307	0.129	0.129	0.000	0.000	0.000	0.000
310	A	421	ILE	0	0.016	-0.001	17.784	-0.032	-0.032	0.000	0.000	0.000	0.000
311	A	422	ALA	0	-0.011	0.004	20.147	0.034	0.034	0.000	0.000	0.000	0.000
312	A	423	ALA	0	0.028	0.018	23.684	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	424	LYS	1	0.918	0.972	26.240	0.210	0.210	0.000	0.000	0.000	0.000
314	A	425	SER	0	0.024	0.031	29.722	0.002	0.002	0.000	0.000	0.000	0.000
315	A	426	LEU	0	-0.010	-0.011	30.342	0.002	0.002	0.000	0.000	0.000	0.000
316	A	427	SER	0	-0.052	-0.037	33.608	0.013	0.013	0.000	0.000	0.000	0.000
317	A	428	ASP	-1	-0.839	-0.915	35.876	-0.086	-0.086	0.000	0.000	0.000	0.000
318	A	429	ARG	1	0.872	0.919	35.976	0.082	0.082	0.000	0.000	0.000	0.000
319	A	430	PHE	0	-0.006	0.021	26.337	0.004	0.004	0.000	0.000	0.000	0.000
320	A	431	SER	0	0.006	-0.004	31.045	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	432	TYR	0	-0.092	-0.051	25.489	0.003	0.003	0.000	0.000	0.000	0.000
322	A	433	VAL	0	0.046	0.015	26.105	0.003	0.003	0.000	0.000	0.000	0.000
323	A	434	ALA	0	-0.018	-0.013	21.834	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	435	PHE	0	0.020	0.022	21.080	0.005	0.005	0.000	0.000	0.000	0.000
325	A	436	LYS	1	0.856	0.926	19.125	0.161	0.161	0.000	0.000	0.000	0.000
326	A	437	THR	0	0.063	0.041	15.512	0.001	0.001	0.000	0.000	0.000	0.000
327	A	438	ASN	0	-0.009	-0.034	17.886	0.023	0.023	0.000	0.000	0.000	0.000
328	A	439	ASP	-1	-0.757	-0.801	20.569	0.032	0.032	0.000	0.000	0.000	0.000
329	A	440	ARG	1	0.868	0.918	23.341	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	441	ALA	0	0.019	0.025	21.070	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	442	ALA	0	0.006	0.006	21.556	0.004	0.004	0.000	0.000	0.000	0.000
332	A	443	ILE	0	-0.015	-0.010	21.395	-0.037	-0.037	0.000	0.000	0.000	0.000
333	A	444	GLY	0	0.030	0.014	21.884	0.021	0.021	0.000	0.000	0.000	0.000
334	A	445	ARG	1	0.822	0.892	22.774	0.191	0.191	0.000	0.000	0.000	0.000
335	A	446	LEU	0	0.038	0.011	20.490	0.009	0.009	0.000	0.000	0.000	0.000
336	A	447	LEU	0	0.032	0.013	24.949	0.006	0.006	0.000	0.000	0.000	0.000
337	A	448	GLY	0	0.056	0.026	28.442	0.008	0.008	0.000	0.000	0.000	0.000
338	A	449	ALA	0	0.042	0.026	31.739	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	450	SER	0	0.008	-0.006	32.841	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	451	SER	0	-0.069	-0.010	28.219	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	452	LEU	0	0.043	-0.001	23.104	0.009	0.009	0.000	0.000	0.000	0.000
342	A	453	ILE	0	0.042	0.027	26.120	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	454	ASN	0	-0.044	-0.045	28.838	0.000	0.000	0.000	0.000	0.000	0.000
344	A	455	GLY	0	0.005	0.021	30.580	0.018	0.018	0.000	0.000	0.000	0.000
345	A	456	MET	0	-0.009	0.021	25.614	0.003	0.003	0.000	0.000	0.000	0.000
346	A	457	PRO	0	0.045	0.016	31.403	0.012	0.012	0.000	0.000	0.000	0.000
347	A	458	GLU	-1	-0.738	-0.843	33.582	-0.197	-0.197	0.000	0.000	0.000	0.000
348	A	459	GLU	-1	-0.806	-0.897	34.947	-0.200	-0.200	0.000	0.000	0.000	0.000
349	A	460	VAL	0	-0.006	0.005	29.622	-0.008	-0.008	0.000	0.000	0.000	0.000
350	A	461	VAL	0	-0.015	-0.008	30.444	-0.021	-0.021	0.000	0.000	0.000	0.000
351	A	462	ALA	0	-0.016	-0.012	31.218	-0.014	-0.014	0.000	0.000	0.000	0.000
352	A	463	ALA	0	0.020	0.013	31.908	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	464	ALA	0	-0.049	-0.013	26.985	-0.016	-0.016	0.000	0.000	0.000	0.000
354	A	465	PHE	0	-0.049	-0.042	25.324	-0.030	-0.030	0.000	0.000	0.000	0.000
355	A	466	ASN	0	-0.043	-0.010	29.444	0.004	0.004	0.000	0.000	0.000	0.000
356	A	467	MET	0	-0.042	-0.004	30.972	0.007	0.007	0.000	0.000	0.000	0.000
357	A	468	GLU	-1	-0.841	-0.927	34.775	-0.201	-0.201	0.000	0.000	0.000	0.000
358	A	469	ARG	1	0.769	0.857	37.675	0.185	0.185	0.000	0.000	0.000	0.000
359	A	470	ASN	0	-0.033	-0.033	39.159	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	471	GLU	-1	-0.788	-0.889	36.206	-0.244	-0.244	0.000	0.000	0.000	0.000
361	A	472	ALA	0	0.015	0.009	34.767	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	473	ARG	1	0.814	0.872	35.641	0.170	0.170	0.000	0.000	0.000	0.000
363	A	474	GLN	0	0.011	0.015	38.025	0.003	0.003	0.000	0.000	0.000	0.000
364	A	475	LEU	0	-0.028	-0.006	30.048	0.001	0.001	0.000	0.000	0.000	0.000
365	A	476	LYS	1	0.746	0.885	33.408	0.223	0.223	0.000	0.000	0.000	0.000
366	A	477	PHE	0	-0.016	-0.025	34.930	0.003	0.003	0.000	0.000	0.000	0.000
367	A	478	ASN	0	0.007	0.009	37.371	0.016	0.016	0.000	0.000	0.000	0.000
368	A	479	SER	0	-0.032	-0.009	35.037	0.013	0.013	0.000	0.000	0.000	0.000
369	A	480	PRO	0	0.031	0.012	36.503	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	481	PHE	0	-0.010	-0.006	35.106	0.007	0.007	0.000	0.000	0.000	0.000
371	A	482	SER	0	0.017	0.012	32.715	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	483	PHE	0	0.034	0.007	25.696	-0.013	-0.013	0.000	0.000	0.000	0.000
373	A	484	LEU	0	-0.003	0.010	30.345	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	485	VAL	0	0.003	-0.009	31.840	0.006	0.006	0.000	0.000	0.000	0.000
375	A	486	PRO	0	0.000	0.009	34.392	0.000	0.000	0.000	0.000	0.000	0.000
376	A	487	PRO	0	-0.002	0.002	36.708	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	488	ARG	1	0.934	0.979	37.008	0.154	0.154	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ASN)