FMO DATABASE

FMODB ID: N9Q6Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6135055.078612
FMO2-HF: Nuclear repulsion	5986619.143569
FMO2-HF: Total energy	-148435.935042
FMO2-MP2: Total energy	-148870.779327

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.
-11.177	-15.388	14.718	-4.815	-5.691	-0.032

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 : -0.013 / q_NPA : -0.029

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	-0.058	-0.016	3.372	-1.073	0.593	-0.014	-0.614	-1.038	0.003
4	A	32	GLN	0	-0.035	0.002	1.751	-10.638	-16.603	14.733	-4.190	-4.577	-0.035
5	A	33	LEU	0	-0.054	-0.027	4.643	0.573	0.661	-0.001	-0.011	-0.076	0.000
6	A	34	GLU	-1	-0.941	-0.971	8.105	-1.631	-1.631	0.000	0.000	0.000	0.000
7	A	35	HIS	0	0.038	0.010	10.770	0.209	0.209	0.000	0.000	0.000	0.000
8	A	36	LEU	0	-0.056	-0.008	11.587	0.039	0.039	0.000	0.000	0.000	0.000
9	A	37	ASN	0	0.000	-0.013	14.895	0.015	0.015	0.000	0.000	0.000	0.000
10	A	38	ALA	0	0.042	0.026	17.863	0.022	0.022	0.000	0.000	0.000	0.000
11	A	39	LEU	0	-0.030	-0.013	15.817	0.022	0.022	0.000	0.000	0.000	0.000
12	A	40	GLU	-1	-0.912	-0.960	20.462	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	41	PRO	0	-0.050	-0.035	21.941	0.021	0.021	0.000	0.000	0.000	0.000
14	A	42	ASP	-1	-0.888	-0.942	20.573	0.279	0.279	0.000	0.000	0.000	0.000
15	A	43	ASN	0	0.005	0.012	23.279	0.004	0.004	0.000	0.000	0.000	0.000
16	A	44	ARG	1	0.918	0.947	25.793	-0.111	-0.111	0.000	0.000	0.000	0.000
17	A	45	ILE	0	0.055	0.044	27.835	0.000	0.000	0.000	0.000	0.000	0.000
18	A	46	LYS	1	0.925	0.958	31.328	-0.107	-0.107	0.000	0.000	0.000	0.000
19	A	47	SER	0	0.024	0.019	34.979	0.008	0.008	0.000	0.000	0.000	0.000
20	A	48	GLU	-1	-0.835	-0.905	37.225	0.096	0.096	0.000	0.000	0.000	0.000
21	A	49	GLY	0	-0.050	-0.041	39.738	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	50	GLY	0	-0.024	-0.026	37.012	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	51	LEU	0	-0.044	-0.004	31.927	0.002	0.002	0.000	0.000	0.000	0.000
24	A	52	ILE	0	0.022	0.016	27.929	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	53	GLU	-1	-0.839	-0.910	27.107	0.096	0.096	0.000	0.000	0.000	0.000
26	A	54	THR	0	0.033	0.015	22.512	0.000	0.000	0.000	0.000	0.000	0.000
27	A	55	TRP	0	-0.039	-0.025	19.088	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	56	ASN	0	0.045	0.028	16.918	0.113	0.113	0.000	0.000	0.000	0.000
29	A	57	PRO	0	0.027	0.008	15.644	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	58	SER	0	0.002	-0.007	12.654	0.167	0.167	0.000	0.000	0.000	0.000
31	A	59	ASN	0	0.004	0.007	11.819	0.062	0.062	0.000	0.000	0.000	0.000
32	A	60	LYS	1	0.919	0.938	8.330	0.777	0.777	0.000	0.000	0.000	0.000
33	A	61	GLN	0	0.007	-0.006	9.182	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	62	PHE	0	0.026	0.017	11.572	-0.047	-0.047	0.000	0.000	0.000	0.000
35	A	63	ARG	1	0.969	0.996	5.252	-3.588	-3.588	0.000	0.000	0.000	0.000
36	A	65	ALA	0	-0.028	-0.030	8.421	0.027	0.027	0.000	0.000	0.000	0.000
37	A	66	GLY	0	0.029	0.027	11.357	0.039	0.039	0.000	0.000	0.000	0.000
38	A	67	VAL	0	-0.043	-0.021	12.145	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	68	ALA	0	-0.003	0.001	15.318	0.034	0.034	0.000	0.000	0.000	0.000
40	A	69	LEU	0	-0.014	0.000	18.088	-0.043	-0.043	0.000	0.000	0.000	0.000
41	A	70	SER	0	-0.014	-0.002	21.003	0.012	0.012	0.000	0.000	0.000	0.000
42	A	71	ARG	1	0.799	0.868	24.438	-0.083	-0.083	0.000	0.000	0.000	0.000
43	A	72	ALA	0	-0.013	0.011	27.831	0.008	0.008	0.000	0.000	0.000	0.000
44	A	73	THR	0	-0.004	-0.014	31.120	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	74	LEU	0	-0.035	-0.016	34.550	0.008	0.008	0.000	0.000	0.000	0.000
46	A	75	GLN	0	0.033	0.018	37.654	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	76	PRO	0	0.045	0.030	40.979	0.005	0.005	0.000	0.000	0.000	0.000
48	A	77	ASN	0	-0.017	0.003	44.142	0.003	0.003	0.000	0.000	0.000	0.000
49	A	78	SER	0	-0.052	-0.025	40.111	0.006	0.006	0.000	0.000	0.000	0.000
50	A	79	LEU	0	-0.002	-0.015	39.815	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	80	ARG	1	0.873	0.946	29.009	-0.186	-0.186	0.000	0.000	0.000	0.000
52	A	81	ARG	1	0.743	0.841	36.581	-0.155	-0.155	0.000	0.000	0.000	0.000
53	A	82	PRO	0	0.016	0.004	35.024	0.009	0.009	0.000	0.000	0.000	0.000
54	A	83	PHE	0	-0.023	-0.009	28.303	0.008	0.008	0.000	0.000	0.000	0.000
55	A	84	TYR	0	0.048	0.037	29.210	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	85	THR	0	0.017	0.001	23.700	0.012	0.012	0.000	0.000	0.000	0.000
57	A	86	ASN	0	0.009	0.004	20.860	-0.054	-0.054	0.000	0.000	0.000	0.000
58	A	87	ALA	0	0.038	0.005	20.519	0.047	0.047	0.000	0.000	0.000	0.000
59	A	88	PRO	0	-0.024	0.014	21.049	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	89	GLN	0	0.034	0.011	22.541	0.016	0.016	0.000	0.000	0.000	0.000
61	A	90	GLU	-1	-0.839	-0.925	24.254	0.075	0.075	0.000	0.000	0.000	0.000
62	A	91	ILE	0	-0.024	-0.018	25.809	0.005	0.005	0.000	0.000	0.000	0.000
63	A	92	PHE	0	0.035	0.017	28.422	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	93	ILE	0	-0.024	-0.003	29.951	0.006	0.006	0.000	0.000	0.000	0.000
65	A	94	GLN	0	0.054	0.031	30.677	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	95	GLN	0	0.004	-0.010	33.155	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	96	GLY	0	0.045	0.031	36.717	0.009	0.009	0.000	0.000	0.000	0.000
68	A	97	ASN	0	-0.051	-0.044	39.394	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	98	GLY	0	0.044	0.027	41.097	0.002	0.002	0.000	0.000	0.000	0.000
70	A	99	TYR	0	-0.021	0.001	41.365	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	100	PHE	0	-0.007	-0.010	36.447	0.006	0.006	0.000	0.000	0.000	0.000
72	A	101	GLY	0	0.045	0.018	37.944	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	102	MET	0	-0.070	-0.016	33.280	0.013	0.013	0.000	0.000	0.000	0.000
74	A	103	VAL	0	-0.025	0.003	36.381	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	104	PHE	0	0.006	-0.011	33.675	0.014	0.014	0.000	0.000	0.000	0.000
76	A	105	PRO	0	0.034	0.007	35.069	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	106	GLY	0	0.013	0.001	38.243	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	107	CYS	0	-0.062	-0.025	38.573	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	108	VAL	0	0.049	0.025	42.613	0.003	0.003	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.947	-0.976	45.378	0.109	0.109	0.000	0.000	0.000	0.000
81	A	110	THR	0	-0.046	-0.020	46.125	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	111	PHE	0	-0.066	-0.023	46.616	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	112	GLU	-1	-0.852	-0.931	49.640	0.076	0.076	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.876	-0.945	53.025	0.059	0.059	0.000	0.000	0.000	0.000
85	A	114	PRO	0	0.017	-0.002	55.748	0.002	0.002	0.000	0.000	0.000	0.000
86	A	115	ARG	1	0.972	0.990	59.095	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	124	LYS	1	0.954	0.959	56.070	-0.077	-0.077	0.000	0.000	0.000	0.000
88	A	125	PHE	0	0.007	0.013	53.884	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	126	ARG	1	0.801	0.920	56.040	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	127	ASP	-1	-0.856	-0.939	50.350	0.087	0.087	0.000	0.000	0.000	0.000
91	A	128	SER	0	-0.003	-0.015	50.212	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	129	HIS	0	-0.009	-0.014	45.066	0.002	0.002	0.000	0.000	0.000	0.000
93	A	130	GLN	0	0.051	0.027	40.577	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	131	LYS	1	0.918	0.980	41.986	-0.079	-0.079	0.000	0.000	0.000	0.000
95	A	132	VAL	0	-0.015	0.011	41.776	0.007	0.007	0.000	0.000	0.000	0.000
96	A	133	ASN	0	-0.047	-0.030	39.512	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	134	ARG	1	0.882	0.949	41.143	-0.050	-0.050	0.000	0.000	0.000	0.000
98	A	135	PHE	0	-0.046	-0.014	37.042	0.001	0.001	0.000	0.000	0.000	0.000
99	A	136	ARG	1	0.924	0.940	38.410	-0.023	-0.023	0.000	0.000	0.000	0.000
100	A	137	GLU	-1	-0.906	-0.951	36.384	0.011	0.011	0.000	0.000	0.000	0.000
101	A	138	GLY	0	-0.016	-0.006	34.191	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	139	ASP	-1	-0.849	-0.922	34.088	0.040	0.040	0.000	0.000	0.000	0.000
103	A	140	ILE	0	-0.009	-0.003	27.792	0.003	0.003	0.000	0.000	0.000	0.000
104	A	141	ILE	0	-0.021	-0.023	30.650	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	142	ALA	0	0.020	0.016	28.683	0.010	0.010	0.000	0.000	0.000	0.000
106	A	143	VAL	0	0.012	-0.011	28.170	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	144	PRO	0	-0.020	-0.020	27.389	0.020	0.020	0.000	0.000	0.000	0.000
108	A	145	THR	0	0.031	-0.001	24.511	0.006	0.006	0.000	0.000	0.000	0.000
109	A	146	GLY	0	-0.011	-0.003	26.640	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	147	VAL	0	-0.063	-0.020	28.972	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	148	VAL	0	-0.020	-0.002	31.317	0.006	0.006	0.000	0.000	0.000	0.000
112	A	149	PHE	0	0.023	-0.001	32.020	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	150	TRP	0	0.022	0.013	34.066	0.006	0.006	0.000	0.000	0.000	0.000
114	A	151	MET	0	-0.014	-0.005	33.045	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	152	PHE	0	0.020	0.002	37.443	0.004	0.004	0.000	0.000	0.000	0.000
116	A	153	ASN	0	-0.035	-0.029	40.015	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	154	ASP	-1	-0.774	-0.898	41.665	0.058	0.058	0.000	0.000	0.000	0.000
118	A	155	GLN	0	-0.035	-0.016	44.335	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	156	ASP	-1	-0.871	-0.945	45.298	0.037	0.037	0.000	0.000	0.000	0.000
120	A	157	THR	0	-0.035	-0.012	41.189	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	158	PRO	0	-0.029	-0.009	38.832	0.005	0.005	0.000	0.000	0.000	0.000
122	A	159	VAL	0	0.027	0.019	35.561	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	160	ILE	0	-0.030	0.001	31.747	0.008	0.008	0.000	0.000	0.000	0.000
124	A	161	ALA	0	0.006	-0.002	31.319	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	162	VAL	0	-0.008	-0.001	25.274	0.012	0.012	0.000	0.000	0.000	0.000
126	A	163	SER	0	-0.025	-0.008	25.782	0.002	0.002	0.000	0.000	0.000	0.000
127	A	164	LEU	0	0.007	0.006	18.772	0.009	0.009	0.000	0.000	0.000	0.000
128	A	165	ILE	0	-0.010	-0.020	20.314	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	166	ASP	-1	-0.794	-0.910	16.607	0.477	0.477	0.000	0.000	0.000	0.000
130	A	167	THR	0	-0.013	-0.014	15.203	0.002	0.002	0.000	0.000	0.000	0.000
131	A	168	SER	0	-0.018	0.022	12.690	0.070	0.070	0.000	0.000	0.000	0.000
132	A	169	SER	0	0.027	0.027	14.622	0.015	0.015	0.000	0.000	0.000	0.000
133	A	170	PHE	0	0.025	-0.003	14.683	0.021	0.021	0.000	0.000	0.000	0.000
134	A	171	GLN	0	-0.076	-0.047	18.827	-0.024	-0.024	0.000	0.000	0.000	0.000
135	A	172	ASN	0	-0.062	-0.053	17.528	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	173	GLN	0	-0.028	-0.016	18.942	0.074	0.074	0.000	0.000	0.000	0.000
137	A	174	LEU	0	-0.043	-0.007	20.442	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	175	ASP	-1	-0.749	-0.849	16.383	0.902	0.902	0.000	0.000	0.000	0.000
139	A	176	GLN	0	0.006	-0.015	11.942	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	177	MET	0	-0.024	0.011	15.278	-0.039	-0.039	0.000	0.000	0.000	0.000
141	A	178	PRO	0	-0.020	-0.011	17.525	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	179	ARG	1	0.833	0.894	19.973	-0.656	-0.656	0.000	0.000	0.000	0.000
143	A	180	ARG	1	0.801	0.901	23.782	-0.299	-0.299	0.000	0.000	0.000	0.000
144	A	181	PHE	0	0.008	0.021	25.722	0.008	0.008	0.000	0.000	0.000	0.000
145	A	182	TYR	0	0.065	0.022	29.618	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	183	LEU	0	0.022	0.001	33.228	0.002	0.002	0.000	0.000	0.000	0.000
147	A	184	ALA	0	-0.033	-0.023	36.613	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	185	GLY	0	-0.030	-0.029	36.804	0.007	0.007	0.000	0.000	0.000	0.000
149	A	186	ASN	0	-0.020	-0.016	37.180	0.016	0.016	0.000	0.000	0.000	0.000
150	A	187	HIS	0	0.049	0.040	32.292	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	188	GLU	-1	-0.821	-0.922	29.478	0.240	0.240	0.000	0.000	0.000	0.000
152	A	189	GLN	0	-0.064	-0.051	25.823	0.017	0.017	0.000	0.000	0.000	0.000
153	A	190	GLU	-1	-0.798	-0.914	25.815	0.243	0.243	0.000	0.000	0.000	0.000
154	A	191	PHE	0	0.028	0.015	20.575	0.005	0.005	0.000	0.000	0.000	0.000
155	A	206	GLY	0	0.016	0.008	32.135	0.008	0.008	0.000	0.000	0.000	0.000
156	A	207	GLY	0	0.001	0.007	32.909	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	208	ASN	0	-0.083	-0.028	33.772	0.016	0.016	0.000	0.000	0.000	0.000
158	A	209	ILE	0	0.020	-0.007	32.492	0.004	0.004	0.000	0.000	0.000	0.000
159	A	210	PHE	0	0.002	-0.014	35.395	0.002	0.002	0.000	0.000	0.000	0.000
160	A	211	SER	0	-0.055	-0.027	36.995	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	212	GLY	0	0.028	0.025	36.779	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	213	PHE	0	-0.037	-0.002	37.158	0.001	0.001	0.000	0.000	0.000	0.000
163	A	214	LYS	1	0.961	0.974	40.670	-0.195	-0.195	0.000	0.000	0.000	0.000
164	A	215	ARG	1	0.902	0.929	44.132	-0.146	-0.146	0.000	0.000	0.000	0.000
165	A	216	ASP	-1	-0.881	-0.943	46.729	0.148	0.148	0.000	0.000	0.000	0.000
166	A	217	PHE	0	0.069	0.043	43.768	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	218	LEU	0	-0.028	-0.019	42.403	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	219	GLU	-1	-0.846	-0.931	46.476	0.119	0.119	0.000	0.000	0.000	0.000
169	A	220	ASP	-1	-0.878	-0.926	50.101	0.121	0.121	0.000	0.000	0.000	0.000
170	A	221	ALA	0	-0.082	-0.037	46.729	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	222	LEU	0	-0.052	-0.035	45.814	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	223	ASN	0	0.001	0.015	49.596	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	224	VAL	0	-0.043	-0.012	49.856	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	225	ASN	0	0.022	0.010	52.866	0.004	0.004	0.000	0.000	0.000	0.000
175	A	226	ARG	1	0.990	0.975	50.418	-0.124	-0.124	0.000	0.000	0.000	0.000
176	A	227	ARG	1	0.886	0.937	50.679	-0.090	-0.090	0.000	0.000	0.000	0.000
177	A	228	ILE	0	-0.001	-0.007	49.048	0.002	0.002	0.000	0.000	0.000	0.000
178	A	229	VAL	0	0.075	0.054	46.074	0.004	0.004	0.000	0.000	0.000	0.000
179	A	230	ASN	0	0.032	0.006	45.872	0.012	0.012	0.000	0.000	0.000	0.000
180	A	231	LYS	1	0.902	0.953	45.638	-0.100	-0.100	0.000	0.000	0.000	0.000
181	A	232	LEU	0	0.003	0.024	42.754	0.003	0.003	0.000	0.000	0.000	0.000
182	A	233	GLN	0	-0.036	-0.035	41.399	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	234	GLY	0	0.003	0.020	41.011	0.007	0.007	0.000	0.000	0.000	0.000
184	A	235	ARG	1	0.929	0.957	42.085	-0.150	-0.150	0.000	0.000	0.000	0.000
185	A	236	ASN	0	-0.062	-0.043	44.231	0.001	0.001	0.000	0.000	0.000	0.000
186	A	237	GLU	-1	-0.811	-0.878	39.894	0.147	0.147	0.000	0.000	0.000	0.000
187	A	238	ASP	-1	-0.826	-0.924	42.671	0.133	0.133	0.000	0.000	0.000	0.000
188	A	239	GLU	-1	-0.913	-0.957	37.886	0.176	0.176	0.000	0.000	0.000	0.000
189	A	240	GLU	-1	-0.962	-0.965	37.723	0.132	0.132	0.000	0.000	0.000	0.000
190	A	241	LYS	1	0.843	0.942	39.226	-0.121	-0.121	0.000	0.000	0.000	0.000
191	A	242	GLY	0	0.096	0.025	36.096	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	243	ALA	0	0.028	0.026	32.913	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	244	ILE	0	-0.046	-0.017	33.572	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	245	VAL	0	-0.007	0.005	37.165	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	246	LYS	1	0.927	0.940	40.866	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	247	VAL	0	-0.009	-0.003	44.122	0.003	0.003	0.000	0.000	0.000	0.000
197	A	248	LYS	1	0.942	0.965	46.680	-0.070	-0.070	0.000	0.000	0.000	0.000
198	A	249	GLY	0	-0.016	-0.012	50.059	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	250	GLY	0	0.045	0.042	48.490	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	251	LEU	0	-0.038	-0.030	44.736	0.004	0.004	0.000	0.000	0.000	0.000
201	A	252	SER	0	-0.045	-0.016	48.880	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	253	ILE	0	0.012	0.014	45.196	0.004	0.004	0.000	0.000	0.000	0.000
203	A	254	ILE	0	0.015	0.023	49.125	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	255	THR	0	0.016	-0.022	47.508	0.004	0.004	0.000	0.000	0.000	0.000
205	A	256	PRO	0	-0.048	-0.008	48.861	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	257	PRO	0	0.014	0.015	50.934	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	317	ILE	0	0.047	0.011	37.947	0.001	0.001	0.000	0.000	0.000	0.000
208	A	319	THR	0	-0.010	-0.003	39.723	0.002	0.002	0.000	0.000	0.000	0.000
209	A	320	ALA	0	-0.003	0.004	37.180	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	321	ARG	1	0.858	0.929	36.093	-0.047	-0.047	0.000	0.000	0.000	0.000
211	A	322	LEU	0	0.035	0.009	32.753	0.002	0.002	0.000	0.000	0.000	0.000
212	A	323	HIS	0	0.022	0.022	33.137	0.011	0.011	0.000	0.000	0.000	0.000
213	A	324	GLN	0	0.013	-0.013	33.831	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	325	ASN	0	-0.046	-0.015	34.105	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	326	ILE	0	-0.022	-0.013	29.609	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	327	GLY	0	0.073	0.041	33.540	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	328	SER	0	-0.039	-0.033	35.285	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	329	SER	0	-0.007	0.010	37.820	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	330	SER	0	-0.066	-0.017	36.579	0.001	0.001	0.000	0.000	0.000	0.000
220	A	331	SER	0	0.026	0.002	39.079	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	332	PRO	0	-0.072	-0.038	35.733	0.003	0.003	0.000	0.000	0.000	0.000
222	A	333	ASP	-1	-0.737	-0.875	32.191	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	334	ILE	0	-0.031	-0.013	30.707	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	335	TYR	0	-0.002	-0.024	34.674	0.002	0.002	0.000	0.000	0.000	0.000
225	A	336	ASN	0	0.043	0.025	36.985	0.004	0.004	0.000	0.000	0.000	0.000
226	A	337	PRO	0	0.058	0.031	38.565	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	338	GLN	0	-0.028	-0.017	40.341	0.008	0.008	0.000	0.000	0.000	0.000
228	A	339	ALA	0	-0.028	-0.020	35.013	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	340	GLY	0	0.046	0.022	34.454	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	341	ARG	1	0.898	0.945	33.831	0.057	0.057	0.000	0.000	0.000	0.000
231	A	342	ILE	0	0.023	0.011	28.712	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	343	LYS	1	0.871	0.956	30.877	0.020	0.020	0.000	0.000	0.000	0.000
233	A	344	THR	0	-0.024	-0.001	27.228	0.002	0.002	0.000	0.000	0.000	0.000
234	A	345	VAL	0	-0.012	0.010	28.760	0.003	0.003	0.000	0.000	0.000	0.000
235	A	346	THR	0	0.051	0.014	27.158	0.008	0.008	0.000	0.000	0.000	0.000
236	A	347	SER	0	-0.042	-0.052	27.607	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	348	PHE	0	-0.081	-0.052	28.690	0.006	0.006	0.000	0.000	0.000	0.000
238	A	349	ASP	-1	-0.818	-0.894	32.092	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	350	LEU	0	-0.035	-0.024	31.192	0.004	0.004	0.000	0.000	0.000	0.000
240	A	351	PRO	0	0.036	0.012	31.507	0.008	0.008	0.000	0.000	0.000	0.000
241	A	352	ALA	0	0.035	0.014	31.343	0.010	0.010	0.000	0.000	0.000	0.000
242	A	353	LEU	0	0.029	0.017	26.826	0.020	0.020	0.000	0.000	0.000	0.000
243	A	354	ARG	1	0.890	0.951	26.392	-0.091	-0.091	0.000	0.000	0.000	0.000
244	A	355	PHE	0	-0.049	-0.025	26.574	0.012	0.012	0.000	0.000	0.000	0.000
245	A	356	LEU	0	0.000	0.008	24.583	0.028	0.028	0.000	0.000	0.000	0.000
246	A	357	LYS	1	0.814	0.919	20.979	-0.133	-0.133	0.000	0.000	0.000	0.000
247	A	358	LEU	0	-0.002	0.011	19.985	0.006	0.006	0.000	0.000	0.000	0.000
248	A	359	SER	0	-0.031	-0.028	23.008	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	360	ALA	0	0.060	0.040	23.760	0.002	0.002	0.000	0.000	0.000	0.000
250	A	361	GLU	-1	-0.869	-0.912	24.935	-0.146	-0.146	0.000	0.000	0.000	0.000
251	A	362	PHE	0	-0.001	0.012	26.665	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	363	GLY	0	0.036	0.012	29.395	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	364	SER	0	-0.040	-0.033	30.204	0.004	0.004	0.000	0.000	0.000	0.000
254	A	365	LEU	0	-0.028	0.000	29.277	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	366	HIS	0	0.031	0.005	32.931	0.003	0.003	0.000	0.000	0.000	0.000
256	A	367	LYS	1	0.984	1.000	34.854	0.107	0.107	0.000	0.000	0.000	0.000
257	A	368	ASN	0	-0.098	-0.067	34.415	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	369	ALA	0	0.016	0.028	34.204	-0.008	-0.008	0.000	0.000	0.000	0.000
259	A	370	MET	0	-0.003	-0.024	29.786	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	371	PHE	0	0.023	0.021	24.414	0.018	0.018	0.000	0.000	0.000	0.000
261	A	372	VAL	0	-0.020	-0.006	26.888	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	373	PRO	0	0.039	0.014	22.695	0.001	0.001	0.000	0.000	0.000	0.000
263	A	374	HIS	0	-0.072	-0.039	22.086	0.028	0.028	0.000	0.000	0.000	0.000
264	A	375	TYR	0	0.082	0.048	17.117	-0.035	-0.035	0.000	0.000	0.000	0.000
265	A	376	ASN	0	0.038	0.018	17.040	0.091	0.091	0.000	0.000	0.000	0.000
266	A	377	LEU	0	0.044	0.022	16.581	-0.048	-0.048	0.000	0.000	0.000	0.000
267	A	378	ASN	0	0.000	0.019	16.437	-0.053	-0.053	0.000	0.000	0.000	0.000
268	A	379	ALA	0	0.013	-0.002	16.086	0.084	0.084	0.000	0.000	0.000	0.000
269	A	380	ASN	0	0.080	0.064	10.814	-0.278	-0.278	0.000	0.000	0.000	0.000
270	A	381	SER	0	-0.010	-0.019	14.681	0.070	0.070	0.000	0.000	0.000	0.000
271	A	382	ILE	0	-0.020	0.002	16.334	-0.045	-0.045	0.000	0.000	0.000	0.000
272	A	383	LEU	0	-0.016	-0.004	18.620	0.023	0.023	0.000	0.000	0.000	0.000
273	A	384	TYR	0	0.016	0.010	21.188	0.005	0.005	0.000	0.000	0.000	0.000
274	A	385	ALA	0	0.005	0.015	24.045	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	386	LEU	0	-0.018	-0.013	26.912	0.017	0.017	0.000	0.000	0.000	0.000
276	A	387	LYS	1	0.936	0.956	30.377	0.044	0.044	0.000	0.000	0.000	0.000
277	A	388	GLY	0	0.023	0.025	31.958	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	389	ARG	1	0.942	0.960	29.509	0.122	0.122	0.000	0.000	0.000	0.000
279	A	390	ALA	0	-0.022	-0.007	27.336	0.003	0.003	0.000	0.000	0.000	0.000
280	A	391	ARG	1	0.963	0.999	25.662	0.288	0.288	0.000	0.000	0.000	0.000
281	A	392	LEU	0	-0.041	-0.024	21.849	0.003	0.003	0.000	0.000	0.000	0.000
282	A	393	GLN	0	0.014	0.006	20.929	0.024	0.024	0.000	0.000	0.000	0.000
283	A	394	ILE	0	0.015	0.005	14.952	0.019	0.019	0.000	0.000	0.000	0.000
284	A	395	VAL	0	-0.005	0.010	16.027	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	396	ASN	0	0.048	0.032	10.601	0.113	0.113	0.000	0.000	0.000	0.000
286	A	397	CYS	0	0.002	-0.021	9.203	0.035	0.035	0.000	0.000	0.000	0.000
287	A	398	LYS	1	0.938	0.962	8.841	2.780	2.780	0.000	0.000	0.000	0.000
288	A	399	GLY	0	0.030	0.035	13.592	0.121	0.121	0.000	0.000	0.000	0.000
289	A	400	ASN	0	-0.013	-0.002	13.717	0.183	0.183	0.000	0.000	0.000	0.000
290	A	401	SER	0	0.002	-0.011	15.499	-0.034	-0.034	0.000	0.000	0.000	0.000
291	A	402	VAL	0	0.012	0.011	11.752	-0.037	-0.037	0.000	0.000	0.000	0.000
292	A	403	PHE	0	-0.045	-0.038	14.932	0.067	0.067	0.000	0.000	0.000	0.000
293	A	404	ASP	-1	-0.891	-0.953	17.958	-0.391	-0.391	0.000	0.000	0.000	0.000
294	A	405	GLY	0	0.028	0.026	21.665	0.017	0.017	0.000	0.000	0.000	0.000
295	A	406	GLU	-1	-0.919	-0.966	24.075	-0.157	-0.157	0.000	0.000	0.000	0.000
296	A	407	LEU	0	-0.010	0.003	22.271	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	408	GLU	-1	-0.942	-0.992	25.144	-0.073	-0.073	0.000	0.000	0.000	0.000
298	A	409	ALA	0	-0.029	-0.027	27.303	0.007	0.007	0.000	0.000	0.000	0.000
299	A	410	GLY	0	0.008	0.016	28.135	0.004	0.004	0.000	0.000	0.000	0.000
300	A	411	ARG	1	0.978	0.997	23.564	0.086	0.086	0.000	0.000	0.000	0.000
301	A	412	ALA	0	-0.001	-0.008	20.212	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	413	LEU	0	-0.026	-0.012	17.142	-0.007	-0.007	0.000	0.000	0.000	0.000
303	A	414	ILE	0	0.007	0.009	12.333	0.019	0.019	0.000	0.000	0.000	0.000
304	A	415	VAL	0	-0.024	-0.014	14.815	-0.102	-0.102	0.000	0.000	0.000	0.000
305	A	416	PRO	0	0.003	-0.005	9.869	0.111	0.111	0.000	0.000	0.000	0.000
306	A	417	GLN	0	0.042	0.001	11.581	0.008	0.008	0.000	0.000	0.000	0.000
307	A	418	ASN	0	-0.069	-0.049	11.882	-0.075	-0.075	0.000	0.000	0.000	0.000
308	A	419	PHE	0	-0.049	-0.014	8.681	-0.082	-0.082	0.000	0.000	0.000	0.000
309	A	420	ALA	0	-0.025	0.002	14.174	0.129	0.129	0.000	0.000	0.000	0.000
310	A	421	ILE	0	0.021	0.000	17.602	-0.033	-0.033	0.000	0.000	0.000	0.000
311	A	422	ALA	0	-0.011	0.002	19.974	0.033	0.033	0.000	0.000	0.000	0.000
312	A	423	ALA	0	0.030	0.019	23.479	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	424	LYS	1	0.919	0.968	26.041	0.206	0.206	0.000	0.000	0.000	0.000
314	A	425	SER	0	0.022	0.026	29.509	0.002	0.002	0.000	0.000	0.000	0.000
315	A	426	LEU	0	-0.011	-0.012	30.164	0.000	0.000	0.000	0.000	0.000	0.000
316	A	427	SER	0	-0.049	-0.038	33.377	0.013	0.013	0.000	0.000	0.000	0.000
317	A	428	ASP	-1	-0.892	-0.933	35.660	-0.076	-0.076	0.000	0.000	0.000	0.000
318	A	429	ARG	1	0.900	0.929	35.805	0.072	0.072	0.000	0.000	0.000	0.000
319	A	430	PHE	0	-0.002	0.023	26.244	0.004	0.004	0.000	0.000	0.000	0.000
320	A	431	SER	0	0.006	0.000	30.918	0.000	0.000	0.000	0.000	0.000	0.000
321	A	432	TYR	0	-0.088	-0.056	25.411	0.000	0.000	0.000	0.000	0.000	0.000
322	A	433	VAL	0	0.046	0.017	25.891	0.002	0.002	0.000	0.000	0.000	0.000
323	A	434	ALA	0	-0.018	-0.014	21.759	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	435	PHE	0	0.017	0.019	20.991	0.004	0.004	0.000	0.000	0.000	0.000
325	A	436	LYS	1	0.866	0.944	19.112	0.112	0.112	0.000	0.000	0.000	0.000
326	A	437	THR	0	0.075	0.047	15.594	-0.007	-0.007	0.000	0.000	0.000	0.000
327	A	438	ASN	0	-0.006	-0.031	17.971	0.022	0.022	0.000	0.000	0.000	0.000
328	A	439	ASP	-1	-0.762	-0.823	20.650	0.077	0.077	0.000	0.000	0.000	0.000
329	A	440	ARG	1	0.880	0.925	23.434	-0.052	-0.052	0.000	0.000	0.000	0.000
330	A	441	ALA	0	0.022	0.027	21.057	-0.015	-0.015	0.000	0.000	0.000	0.000
331	A	442	ALA	0	0.008	0.010	21.593	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	443	ILE	0	-0.018	-0.014	21.399	-0.032	-0.032	0.000	0.000	0.000	0.000
333	A	444	GLY	0	0.028	0.012	21.852	0.018	0.018	0.000	0.000	0.000	0.000
334	A	445	ARG	1	0.842	0.913	22.704	0.174	0.174	0.000	0.000	0.000	0.000
335	A	446	LEU	0	0.034	0.009	20.403	0.009	0.009	0.000	0.000	0.000	0.000
336	A	447	LEU	0	0.027	0.011	24.851	0.004	0.004	0.000	0.000	0.000	0.000
337	A	448	GLY	0	0.059	0.028	28.326	0.010	0.010	0.000	0.000	0.000	0.000
338	A	449	ALA	0	0.044	0.029	31.631	-0.005	-0.005	0.000	0.000	0.000	0.000
339	A	450	SER	0	-0.002	-0.018	32.773	0.000	0.000	0.000	0.000	0.000	0.000
340	A	451	SER	0	-0.084	-0.023	28.148	-0.007	-0.007	0.000	0.000	0.000	0.000
341	A	452	LEU	0	0.039	-0.004	23.063	0.005	0.005	0.000	0.000	0.000	0.000
342	A	453	ILE	0	0.043	0.031	26.631	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	454	ASN	0	-0.036	-0.040	28.767	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	455	GLY	0	-0.007	0.011	30.541	0.017	0.017	0.000	0.000	0.000	0.000
345	A	456	MET	0	-0.009	0.019	25.592	0.002	0.002	0.000	0.000	0.000	0.000
346	A	457	PRO	0	0.050	0.021	31.233	0.012	0.012	0.000	0.000	0.000	0.000
347	A	458	GLU	-1	-0.776	-0.880	33.408	-0.194	-0.194	0.000	0.000	0.000	0.000
348	A	459	GLU	-1	-0.855	-0.933	34.791	-0.200	-0.200	0.000	0.000	0.000	0.000
349	A	460	VAL	0	-0.007	0.004	29.513	-0.009	-0.009	0.000	0.000	0.000	0.000
350	A	461	VAL	0	-0.022	-0.013	30.291	-0.022	-0.022	0.000	0.000	0.000	0.000
351	A	462	ALA	0	-0.006	-0.008	31.083	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	463	ALA	0	0.024	0.015	31.766	-0.009	-0.009	0.000	0.000	0.000	0.000
353	A	464	ALA	0	-0.054	-0.016	26.843	-0.017	-0.017	0.000	0.000	0.000	0.000
354	A	465	PHE	0	-0.065	-0.048	25.505	-0.032	-0.032	0.000	0.000	0.000	0.000
355	A	466	ASN	0	-0.033	-0.002	29.336	0.014	0.014	0.000	0.000	0.000	0.000
356	A	467	MET	0	-0.037	-0.004	30.528	0.009	0.009	0.000	0.000	0.000	0.000
357	A	468	GLU	-1	-0.851	-0.930	34.669	-0.205	-0.205	0.000	0.000	0.000	0.000
358	A	469	ARG	1	0.826	0.892	37.550	0.181	0.181	0.000	0.000	0.000	0.000
359	A	470	ASN	0	-0.033	-0.040	39.015	-0.004	-0.004	0.000	0.000	0.000	0.000
360	A	471	GLU	-1	-0.790	-0.888	36.190	-0.238	-0.238	0.000	0.000	0.000	0.000
361	A	472	ALA	0	0.028	0.016	34.619	-0.007	-0.007	0.000	0.000	0.000	0.000
362	A	473	ARG	1	0.850	0.908	35.531	0.165	0.165	0.000	0.000	0.000	0.000
363	A	474	GLN	0	0.000	0.005	37.876	0.005	0.005	0.000	0.000	0.000	0.000
364	A	475	LEU	0	-0.027	-0.005	29.964	0.001	0.001	0.000	0.000	0.000	0.000
365	A	476	LYS	1	0.755	0.895	33.344	0.214	0.214	0.000	0.000	0.000	0.000
366	A	477	PHE	0	-0.021	-0.024	34.823	0.004	0.004	0.000	0.000	0.000	0.000
367	A	478	ASN	0	0.017	0.019	37.250	0.015	0.015	0.000	0.000	0.000	0.000
368	A	479	SER	0	-0.040	-0.015	34.903	0.013	0.013	0.000	0.000	0.000	0.000
369	A	480	PRO	0	0.032	0.015	36.380	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	481	PHE	0	-0.015	-0.008	34.956	0.008	0.008	0.000	0.000	0.000	0.000
371	A	482	SER	0	0.011	0.009	32.703	-0.009	-0.009	0.000	0.000	0.000	0.000
372	A	483	PHE	0	0.043	0.008	25.679	-0.013	-0.013	0.000	0.000	0.000	0.000
373	A	484	LEU	0	0.001	0.011	30.215	-0.012	-0.012	0.000	0.000	0.000	0.000
374	A	485	VAL	0	-0.001	-0.007	31.803	0.005	0.005	0.000	0.000	0.000	0.000
375	A	486	PRO	0	-0.012	-0.002	34.235	0.000	0.000	0.000	0.000	0.000	0.000
376	A	487	PRO	0	-0.017	-0.001	36.506	-0.010	-0.010	0.000	0.000	0.000	0.000
377	A	488	ARG	1	0.955	0.983	36.710	0.149	0.149	0.000	0.000	0.000	0.000

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