FMO DATABASE

FMODB ID: 39RGL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6138949.188236
FMO2-HF: Nuclear repulsion	5990511.358302
FMO2-HF: Total energy	-148437.829933
FMO2-MP2: Total energy	-148872.63483

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.
-12.949	-13.494	9.654	-3.913	-5.196	-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 : -0.008 / q_NPA : -0.015

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	-0.030	-0.011	3.878	-1.155	0.501	-0.015	-0.736	-0.905	0.001
4	A	32	GLN	0	-0.024	0.005	1.860	-11.624	-13.927	9.670	-3.170	-4.197	-0.033
5	A	33	LEU	0	-0.044	-0.028	4.979	0.644	0.746	-0.001	-0.007	-0.094	0.000
6	A	34	GLU	-1	-0.909	-0.951	8.476	-1.618	-1.618	0.000	0.000	0.000	0.000
7	A	35	HIS	0	0.003	-0.008	10.520	0.328	0.328	0.000	0.000	0.000	0.000
8	A	36	LEU	0	-0.046	-0.006	12.074	0.028	0.028	0.000	0.000	0.000	0.000
9	A	37	ASN	0	0.025	-0.006	14.890	0.008	0.008	0.000	0.000	0.000	0.000
10	A	38	ALA	0	0.051	0.042	17.929	0.027	0.027	0.000	0.000	0.000	0.000
11	A	39	LEU	0	-0.023	-0.013	15.975	0.024	0.024	0.000	0.000	0.000	0.000
12	A	40	GLU	-1	-0.816	-0.893	20.631	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	41	PRO	0	-0.036	-0.027	22.208	0.018	0.018	0.000	0.000	0.000	0.000
14	A	42	ASP	-1	-0.814	-0.883	20.657	0.270	0.270	0.000	0.000	0.000	0.000
15	A	43	ASN	0	-0.008	-0.008	23.304	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	44	ARG	1	0.884	0.920	25.551	-0.100	-0.100	0.000	0.000	0.000	0.000
17	A	45	ILE	0	0.049	0.040	27.937	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	46	LYS	1	0.829	0.903	31.404	-0.120	-0.120	0.000	0.000	0.000	0.000
19	A	47	SER	0	0.023	0.002	35.071	0.011	0.011	0.000	0.000	0.000	0.000
20	A	48	GLU	-1	-0.828	-0.913	37.477	0.092	0.092	0.000	0.000	0.000	0.000
21	A	49	GLY	0	-0.025	-0.012	39.876	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	50	GLY	0	-0.018	-0.026	37.054	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	51	LEU	0	-0.033	0.005	31.818	0.001	0.001	0.000	0.000	0.000	0.000
24	A	52	ILE	0	0.008	0.007	27.979	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	53	GLU	-1	-0.804	-0.871	27.279	0.080	0.080	0.000	0.000	0.000	0.000
26	A	54	THR	0	0.011	0.004	22.424	0.005	0.005	0.000	0.000	0.000	0.000
27	A	55	TRP	0	-0.042	-0.023	19.173	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	56	ASN	0	-0.006	-0.022	16.655	0.143	0.143	0.000	0.000	0.000	0.000
29	A	57	PRO	0	0.029	0.011	15.221	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	58	SER	0	0.010	-0.007	12.490	0.163	0.163	0.000	0.000	0.000	0.000
31	A	59	ASN	0	-0.039	-0.011	11.659	0.017	0.017	0.000	0.000	0.000	0.000
32	A	60	LYS	1	0.902	0.935	8.706	0.649	0.649	0.000	0.000	0.000	0.000
33	A	61	GLN	0	0.025	0.007	9.075	-0.129	-0.129	0.000	0.000	0.000	0.000
34	A	62	PHE	0	0.016	0.009	11.453	-0.053	-0.053	0.000	0.000	0.000	0.000
35	A	63	ARG	1	0.843	0.901	5.487	-3.810	-3.810	0.000	0.000	0.000	0.000
36	A	65	ALA	0	-0.011	-0.025	8.210	0.003	0.003	0.000	0.000	0.000	0.000
37	A	66	GLY	0	0.042	0.032	11.183	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	67	VAL	0	-0.064	-0.026	12.008	0.014	0.014	0.000	0.000	0.000	0.000
39	A	68	ALA	0	0.034	0.019	15.077	0.020	0.020	0.000	0.000	0.000	0.000
40	A	69	LEU	0	-0.015	-0.007	17.808	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	70	SER	0	0.009	0.011	20.784	0.018	0.018	0.000	0.000	0.000	0.000
42	A	71	ARG	1	0.800	0.872	24.306	-0.075	-0.075	0.000	0.000	0.000	0.000
43	A	72	ALA	0	-0.005	0.006	27.771	0.014	0.014	0.000	0.000	0.000	0.000
44	A	73	THR	0	-0.003	-0.004	31.242	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	74	LEU	0	-0.025	-0.006	34.749	0.009	0.009	0.000	0.000	0.000	0.000
46	A	75	GLN	0	0.053	0.024	37.803	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	76	PRO	0	0.035	0.034	41.214	0.005	0.005	0.000	0.000	0.000	0.000
48	A	77	ASN	0	-0.019	-0.003	44.547	0.003	0.003	0.000	0.000	0.000	0.000
49	A	78	SER	0	-0.050	-0.032	40.465	0.006	0.006	0.000	0.000	0.000	0.000
50	A	79	LEU	0	0.012	-0.007	39.720	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	80	ARG	1	0.852	0.926	28.723	-0.179	-0.179	0.000	0.000	0.000	0.000
52	A	81	ARG	1	0.807	0.868	36.346	-0.151	-0.151	0.000	0.000	0.000	0.000
53	A	82	PRO	0	0.021	0.010	35.078	0.008	0.008	0.000	0.000	0.000	0.000
54	A	83	PHE	0	-0.013	0.001	28.271	0.007	0.007	0.000	0.000	0.000	0.000
55	A	84	TYR	0	0.071	0.046	29.034	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	85	THR	0	-0.005	-0.010	23.792	0.004	0.004	0.000	0.000	0.000	0.000
57	A	86	ASN	0	-0.003	-0.012	20.488	-0.066	-0.066	0.000	0.000	0.000	0.000
58	A	87	ALA	0	0.040	0.017	20.380	0.043	0.043	0.000	0.000	0.000	0.000
59	A	88	PRO	0	-0.029	0.017	20.853	-0.036	-0.036	0.000	0.000	0.000	0.000
60	A	89	GLN	0	0.029	0.001	22.449	0.019	0.019	0.000	0.000	0.000	0.000
61	A	90	GLU	-1	-0.861	-0.935	23.660	0.063	0.063	0.000	0.000	0.000	0.000
62	A	91	ILE	0	-0.016	-0.020	25.664	0.004	0.004	0.000	0.000	0.000	0.000
63	A	92	PHE	0	0.033	0.017	28.120	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	93	ILE	0	-0.010	-0.003	29.779	0.006	0.006	0.000	0.000	0.000	0.000
65	A	94	GLN	0	0.045	0.029	30.583	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	95	GLN	0	-0.037	-0.029	32.922	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	96	GLY	0	0.060	0.035	36.593	0.009	0.009	0.000	0.000	0.000	0.000
68	A	97	ASN	0	-0.038	-0.037	39.322	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	98	GLY	0	0.029	0.011	40.671	0.002	0.002	0.000	0.000	0.000	0.000
70	A	99	TYR	0	-0.031	-0.028	41.234	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	100	PHE	0	-0.013	-0.022	35.757	0.006	0.006	0.000	0.000	0.000	0.000
72	A	101	GLY	0	0.039	0.019	37.699	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	102	MET	0	-0.069	-0.017	33.189	0.013	0.013	0.000	0.000	0.000	0.000
74	A	103	VAL	0	-0.021	0.005	36.335	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	104	PHE	0	0.014	-0.005	33.670	0.014	0.014	0.000	0.000	0.000	0.000
76	A	105	PRO	0	0.027	0.009	35.031	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	106	GLY	0	0.007	-0.008	38.241	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	107	CYS	0	-0.091	-0.049	38.780	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	108	VAL	0	0.060	0.028	42.315	0.002	0.002	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.875	-0.943	44.895	0.112	0.112	0.000	0.000	0.000	0.000
81	A	110	THR	0	-0.074	-0.034	45.545	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	111	PHE	0	-0.049	-0.006	46.184	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	112	GLU	-1	-0.855	-0.939	49.541	0.076	0.076	0.000	0.000	0.000	0.000
84	A	113	GLU	-1	-0.782	-0.870	52.854	0.056	0.056	0.000	0.000	0.000	0.000
85	A	114	PRO	0	0.027	0.010	55.719	0.002	0.002	0.000	0.000	0.000	0.000
86	A	115	ARG	1	0.930	0.969	59.075	-0.058	-0.058	0.000	0.000	0.000	0.000
87	A	124	LYS	1	0.947	0.961	55.728	-0.076	-0.076	0.000	0.000	0.000	0.000
88	A	125	PHE	0	0.011	0.007	53.414	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	126	ARG	1	0.733	0.857	55.362	-0.060	-0.060	0.000	0.000	0.000	0.000
90	A	127	ASP	-1	-0.811	-0.923	50.141	0.083	0.083	0.000	0.000	0.000	0.000
91	A	128	SER	0	-0.033	-0.032	50.440	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	129	HIS	0	-0.007	-0.007	45.054	0.002	0.002	0.000	0.000	0.000	0.000
93	A	130	GLN	0	0.030	0.016	40.783	0.000	0.000	0.000	0.000	0.000	0.000
94	A	131	LYS	1	0.862	0.936	40.296	-0.080	-0.080	0.000	0.000	0.000	0.000
95	A	132	VAL	0	-0.012	0.020	41.338	0.006	0.006	0.000	0.000	0.000	0.000
96	A	133	ASN	0	-0.048	-0.029	39.379	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	134	ARG	1	0.854	0.913	41.229	-0.047	-0.047	0.000	0.000	0.000	0.000
98	A	135	PHE	0	-0.032	-0.010	36.949	0.000	0.000	0.000	0.000	0.000	0.000
99	A	136	ARG	1	0.910	0.942	38.192	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	137	GLU	-1	-0.819	-0.904	36.108	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	138	GLY	0	-0.023	-0.017	34.173	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	139	ASP	-1	-0.806	-0.895	34.108	0.031	0.031	0.000	0.000	0.000	0.000
103	A	140	ILE	0	-0.018	0.005	27.563	0.003	0.003	0.000	0.000	0.000	0.000
104	A	141	ILE	0	0.000	-0.016	30.802	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	142	ALA	0	0.004	0.008	28.592	0.008	0.008	0.000	0.000	0.000	0.000
106	A	143	VAL	0	0.007	-0.014	28.002	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	144	PRO	0	-0.005	-0.009	27.054	0.018	0.018	0.000	0.000	0.000	0.000
108	A	145	THR	0	0.028	-0.011	24.174	0.007	0.007	0.000	0.000	0.000	0.000
109	A	146	GLY	0	-0.023	-0.008	26.361	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	147	VAL	0	-0.053	-0.016	28.896	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	148	VAL	0	-0.009	0.005	31.174	0.007	0.007	0.000	0.000	0.000	0.000
112	A	149	PHE	0	0.026	-0.005	31.876	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	150	TRP	0	0.010	0.002	33.921	0.005	0.005	0.000	0.000	0.000	0.000
114	A	151	MET	0	-0.015	-0.005	33.414	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	152	PHE	0	0.021	-0.005	37.220	0.004	0.004	0.000	0.000	0.000	0.000
116	A	153	ASN	0	-0.032	-0.025	40.142	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	154	ASP	-1	-0.765	-0.863	41.837	0.054	0.054	0.000	0.000	0.000	0.000
118	A	155	GLN	0	-0.056	-0.024	43.897	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	156	ASP	-1	-0.826	-0.913	45.766	0.030	0.030	0.000	0.000	0.000	0.000
120	A	157	THR	0	-0.045	-0.027	41.437	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	158	PRO	0	-0.023	-0.013	39.406	0.005	0.005	0.000	0.000	0.000	0.000
122	A	159	VAL	0	-0.001	0.022	35.799	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	160	ILE	0	-0.045	-0.017	31.900	0.006	0.006	0.000	0.000	0.000	0.000
124	A	161	ALA	0	-0.013	-0.006	31.527	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	162	VAL	0	-0.007	-0.010	25.334	0.009	0.009	0.000	0.000	0.000	0.000
126	A	163	SER	0	-0.027	-0.015	25.753	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	164	LEU	0	-0.004	0.007	18.971	0.020	0.020	0.000	0.000	0.000	0.000
128	A	165	ILE	0	-0.002	-0.013	20.274	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	166	ASP	-1	-0.762	-0.861	16.373	0.496	0.496	0.000	0.000	0.000	0.000
130	A	167	THR	0	-0.011	-0.012	14.743	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	168	SER	0	-0.016	0.005	12.759	0.070	0.070	0.000	0.000	0.000	0.000
132	A	169	SER	0	-0.003	-0.016	14.515	0.006	0.006	0.000	0.000	0.000	0.000
133	A	170	PHE	0	-0.016	-0.014	15.017	0.015	0.015	0.000	0.000	0.000	0.000
134	A	171	GLN	0	-0.022	0.012	18.857	-0.028	-0.028	0.000	0.000	0.000	0.000
135	A	172	ASN	0	-0.014	-0.017	17.373	-0.066	-0.066	0.000	0.000	0.000	0.000
136	A	173	GLN	0	-0.068	-0.020	18.890	0.072	0.072	0.000	0.000	0.000	0.000
137	A	174	LEU	0	-0.022	-0.017	19.737	-0.032	-0.032	0.000	0.000	0.000	0.000
138	A	175	ASP	-1	-0.770	-0.841	16.338	0.935	0.935	0.000	0.000	0.000	0.000
139	A	176	GLN	0	-0.004	-0.023	11.914	-0.117	-0.117	0.000	0.000	0.000	0.000
140	A	177	MET	0	0.005	0.025	15.301	-0.048	-0.048	0.000	0.000	0.000	0.000
141	A	178	PRO	0	-0.018	-0.014	17.807	-0.043	-0.043	0.000	0.000	0.000	0.000
142	A	179	ARG	1	0.792	0.873	19.757	-0.667	-0.667	0.000	0.000	0.000	0.000
143	A	180	ARG	1	0.775	0.856	24.204	-0.295	-0.295	0.000	0.000	0.000	0.000
144	A	181	PHE	0	0.031	0.021	25.949	0.000	0.000	0.000	0.000	0.000	0.000
145	A	182	TYR	0	0.019	-0.010	30.283	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	183	LEU	0	-0.006	-0.010	33.401	0.002	0.002	0.000	0.000	0.000	0.000
147	A	184	ALA	0	-0.037	-0.024	36.699	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	185	GLY	0	0.000	-0.007	37.328	0.003	0.003	0.000	0.000	0.000	0.000
149	A	186	ASN	0	-0.029	-0.019	37.778	0.014	0.014	0.000	0.000	0.000	0.000
150	A	187	HIS	0	0.034	0.032	32.692	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	188	GLU	-1	-0.840	-0.919	29.875	0.229	0.229	0.000	0.000	0.000	0.000
152	A	189	GLN	0	-0.026	-0.026	25.831	0.016	0.016	0.000	0.000	0.000	0.000
153	A	190	GLU	-1	-0.748	-0.844	25.978	0.236	0.236	0.000	0.000	0.000	0.000
154	A	191	PHE	0	0.027	0.017	20.285	0.002	0.002	0.000	0.000	0.000	0.000
155	A	206	GLY	0	0.044	0.014	32.296	0.006	0.006	0.000	0.000	0.000	0.000
156	A	207	GLY	0	-0.053	-0.020	33.262	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	208	ASN	0	-0.089	-0.051	34.154	0.008	0.008	0.000	0.000	0.000	0.000
158	A	209	ILE	0	0.020	0.017	32.806	0.003	0.003	0.000	0.000	0.000	0.000
159	A	210	PHE	0	0.041	0.009	35.650	0.002	0.002	0.000	0.000	0.000	0.000
160	A	211	SER	0	-0.068	-0.051	37.011	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	212	GLY	0	0.030	0.025	37.146	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	213	PHE	0	-0.041	-0.005	37.287	0.001	0.001	0.000	0.000	0.000	0.000
163	A	214	LYS	1	0.933	0.963	40.885	-0.194	-0.194	0.000	0.000	0.000	0.000
164	A	215	ARG	1	0.901	0.940	44.425	-0.144	-0.144	0.000	0.000	0.000	0.000
165	A	216	ASP	-1	-0.812	-0.922	46.922	0.151	0.151	0.000	0.000	0.000	0.000
166	A	217	PHE	0	0.039	0.024	42.790	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	218	LEU	0	0.007	0.001	42.599	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	219	GLU	-1	-0.806	-0.884	46.694	0.124	0.124	0.000	0.000	0.000	0.000
169	A	220	ASP	-1	-0.872	-0.934	50.141	0.122	0.122	0.000	0.000	0.000	0.000
170	A	221	ALA	0	-0.070	-0.034	46.639	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	222	LEU	0	-0.050	-0.023	45.705	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	223	ASN	0	-0.010	0.013	49.659	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	224	VAL	0	-0.045	-0.014	49.869	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	225	ASN	0	0.029	0.003	53.183	0.003	0.003	0.000	0.000	0.000	0.000
175	A	226	ARG	1	0.882	0.888	50.673	-0.126	-0.126	0.000	0.000	0.000	0.000
176	A	227	ARG	1	0.909	0.960	50.677	-0.088	-0.088	0.000	0.000	0.000	0.000
177	A	228	ILE	0	-0.011	0.002	49.071	0.000	0.000	0.000	0.000	0.000	0.000
178	A	229	VAL	0	0.066	0.039	45.807	0.004	0.004	0.000	0.000	0.000	0.000
179	A	230	ASN	0	0.007	-0.005	45.899	0.012	0.012	0.000	0.000	0.000	0.000
180	A	231	LYS	1	0.941	0.973	45.767	-0.100	-0.100	0.000	0.000	0.000	0.000
181	A	232	LEU	0	0.009	0.028	42.733	0.002	0.002	0.000	0.000	0.000	0.000
182	A	233	GLN	0	-0.008	-0.016	41.438	0.001	0.001	0.000	0.000	0.000	0.000
183	A	234	GLY	0	0.021	0.020	41.302	0.007	0.007	0.000	0.000	0.000	0.000
184	A	235	ARG	1	0.891	0.948	42.366	-0.162	-0.162	0.000	0.000	0.000	0.000
185	A	236	ASN	0	-0.062	-0.037	44.266	0.001	0.001	0.000	0.000	0.000	0.000
186	A	237	GLU	-1	-0.825	-0.881	41.028	0.133	0.133	0.000	0.000	0.000	0.000
187	A	238	ASP	-1	-0.846	-0.923	42.475	0.131	0.131	0.000	0.000	0.000	0.000
188	A	239	GLU	-1	-0.877	-0.932	37.691	0.175	0.175	0.000	0.000	0.000	0.000
189	A	240	GLU	-1	-0.818	-0.902	37.893	0.126	0.126	0.000	0.000	0.000	0.000
190	A	241	LYS	1	0.774	0.897	39.392	-0.124	-0.124	0.000	0.000	0.000	0.000
191	A	242	GLY	0	0.068	0.017	36.088	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	243	ALA	0	0.032	0.024	32.838	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	244	ILE	0	-0.059	-0.022	33.608	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	245	VAL	0	0.010	0.025	37.157	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	246	LYS	1	0.887	0.920	40.884	-0.087	-0.087	0.000	0.000	0.000	0.000
196	A	247	VAL	0	-0.009	-0.008	44.200	0.004	0.004	0.000	0.000	0.000	0.000
197	A	248	LYS	1	0.946	0.964	46.798	-0.065	-0.065	0.000	0.000	0.000	0.000
198	A	249	GLY	0	-0.004	0.001	50.063	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	250	GLY	0	0.019	0.027	48.254	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	251	LEU	0	-0.034	-0.024	44.531	0.004	0.004	0.000	0.000	0.000	0.000
201	A	252	SER	0	-0.068	-0.038	48.799	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	253	ILE	0	0.007	0.021	45.276	0.004	0.004	0.000	0.000	0.000	0.000
203	A	254	ILE	0	0.004	0.017	49.283	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	255	THR	0	0.021	0.003	47.767	0.003	0.003	0.000	0.000	0.000	0.000
205	A	256	PRO	0	-0.024	-0.005	48.613	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	257	PRO	0	0.010	0.019	50.630	0.000	0.000	0.000	0.000	0.000	0.000
207	A	317	ILE	0	0.058	0.024	37.494	0.000	0.000	0.000	0.000	0.000	0.000
208	A	319	THR	0	0.031	0.020	40.347	0.001	0.001	0.000	0.000	0.000	0.000
209	A	320	ALA	0	0.000	0.015	37.235	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	321	ARG	1	0.786	0.873	35.703	-0.039	-0.039	0.000	0.000	0.000	0.000
211	A	322	LEU	0	0.040	0.009	32.982	0.003	0.003	0.000	0.000	0.000	0.000
212	A	323	HIS	0	-0.006	0.007	33.118	0.009	0.009	0.000	0.000	0.000	0.000
213	A	324	GLN	0	0.001	-0.022	33.551	0.001	0.001	0.000	0.000	0.000	0.000
214	A	325	ASN	0	-0.049	-0.023	34.084	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	326	ILE	0	-0.008	-0.010	29.716	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	327	GLY	0	0.067	0.041	34.144	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	328	SER	0	-0.018	-0.022	35.418	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	329	SER	0	-0.013	0.011	38.176	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	330	SER	0	-0.051	-0.010	36.665	0.002	0.002	0.000	0.000	0.000	0.000
220	A	331	SER	0	0.032	-0.005	39.140	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	332	PRO	0	-0.059	-0.025	35.771	0.004	0.004	0.000	0.000	0.000	0.000
222	A	333	ASP	-1	-0.744	-0.859	31.933	-0.056	-0.056	0.000	0.000	0.000	0.000
223	A	334	ILE	0	-0.022	-0.011	30.639	-0.007	-0.007	0.000	0.000	0.000	0.000
224	A	335	TYR	0	-0.006	-0.024	34.730	0.002	0.002	0.000	0.000	0.000	0.000
225	A	336	ASN	0	0.017	0.012	36.888	0.004	0.004	0.000	0.000	0.000	0.000
226	A	337	PRO	0	0.056	0.039	38.658	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	338	GLN	0	-0.002	0.001	40.684	0.006	0.006	0.000	0.000	0.000	0.000
228	A	339	ALA	0	-0.015	-0.022	35.393	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	340	GLY	0	0.049	0.025	34.581	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	341	ARG	1	0.874	0.935	34.169	0.062	0.062	0.000	0.000	0.000	0.000
231	A	342	ILE	0	0.024	0.011	28.767	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	343	LYS	1	0.834	0.934	31.242	0.034	0.034	0.000	0.000	0.000	0.000
233	A	344	THR	0	-0.004	-0.009	27.456	0.006	0.006	0.000	0.000	0.000	0.000
234	A	345	VAL	0	-0.015	-0.008	28.725	0.008	0.008	0.000	0.000	0.000	0.000
235	A	346	THR	0	0.053	0.013	27.390	0.006	0.006	0.000	0.000	0.000	0.000
236	A	347	SER	0	-0.059	-0.061	27.864	0.000	0.000	0.000	0.000	0.000	0.000
237	A	348	PHE	0	-0.037	-0.027	29.004	0.004	0.004	0.000	0.000	0.000	0.000
238	A	349	ASP	-1	-0.765	-0.840	32.124	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	350	LEU	0	-0.010	-0.003	31.356	0.004	0.004	0.000	0.000	0.000	0.000
240	A	351	PRO	0	0.025	0.009	31.408	0.009	0.009	0.000	0.000	0.000	0.000
241	A	352	ALA	0	0.029	0.013	31.126	0.009	0.009	0.000	0.000	0.000	0.000
242	A	353	LEU	0	0.033	0.015	26.604	0.019	0.019	0.000	0.000	0.000	0.000
243	A	354	ARG	1	0.903	0.954	26.179	-0.092	-0.092	0.000	0.000	0.000	0.000
244	A	355	PHE	0	-0.046	-0.024	26.248	0.010	0.010	0.000	0.000	0.000	0.000
245	A	356	LEU	0	-0.008	0.001	24.508	0.025	0.025	0.000	0.000	0.000	0.000
246	A	357	LYS	1	0.828	0.905	20.610	-0.103	-0.103	0.000	0.000	0.000	0.000
247	A	358	LEU	0	-0.023	0.007	19.639	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	359	SER	0	-0.020	-0.026	22.663	-0.019	-0.019	0.000	0.000	0.000	0.000
249	A	360	ALA	0	0.040	0.032	23.420	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	361	GLU	-1	-0.816	-0.896	24.818	-0.167	-0.167	0.000	0.000	0.000	0.000
251	A	362	PHE	0	0.013	0.021	26.850	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	363	GLY	0	0.026	0.007	29.625	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	364	SER	0	-0.091	-0.059	30.546	0.008	0.008	0.000	0.000	0.000	0.000
254	A	365	LEU	0	-0.014	0.004	29.602	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	366	HIS	0	0.038	0.006	33.290	0.000	0.000	0.000	0.000	0.000	0.000
256	A	367	LYS	1	0.895	0.959	35.434	0.113	0.113	0.000	0.000	0.000	0.000
257	A	368	ASN	0	-0.077	-0.066	35.026	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	369	ALA	0	0.027	0.041	34.700	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	370	MET	0	0.008	-0.016	29.399	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	371	PHE	0	-0.005	0.005	24.266	0.021	0.021	0.000	0.000	0.000	0.000
261	A	372	VAL	0	-0.009	0.000	26.940	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	373	PRO	0	0.030	0.012	23.192	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	374	HIS	0	-0.065	-0.025	21.926	0.027	0.027	0.000	0.000	0.000	0.000
264	A	375	TYR	0	0.087	0.057	17.235	-0.040	-0.040	0.000	0.000	0.000	0.000
265	A	376	ASN	0	0.051	0.030	17.022	0.108	0.108	0.000	0.000	0.000	0.000
266	A	377	LEU	0	0.030	0.014	16.690	-0.051	-0.051	0.000	0.000	0.000	0.000
267	A	378	ASN	0	-0.029	-0.011	16.877	-0.046	-0.046	0.000	0.000	0.000	0.000
268	A	379	ALA	0	0.030	0.017	16.476	0.081	0.081	0.000	0.000	0.000	0.000
269	A	380	ASN	0	0.055	0.043	10.667	-0.287	-0.287	0.000	0.000	0.000	0.000
270	A	381	SER	0	-0.023	-0.016	14.792	0.079	0.079	0.000	0.000	0.000	0.000
271	A	382	ILE	0	-0.022	-0.009	16.302	-0.044	-0.044	0.000	0.000	0.000	0.000
272	A	383	LEU	0	-0.019	0.004	18.738	0.028	0.028	0.000	0.000	0.000	0.000
273	A	384	TYR	0	0.009	-0.011	21.628	0.008	0.008	0.000	0.000	0.000	0.000
274	A	385	ALA	0	0.011	0.019	24.383	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	386	LEU	0	-0.030	-0.014	27.496	0.018	0.018	0.000	0.000	0.000	0.000
276	A	387	LYS	1	0.900	0.928	30.903	0.036	0.036	0.000	0.000	0.000	0.000
277	A	388	GLY	0	0.003	0.017	32.610	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	389	ARG	1	0.897	0.922	30.260	0.139	0.139	0.000	0.000	0.000	0.000
279	A	390	ALA	0	-0.007	-0.008	28.091	0.005	0.005	0.000	0.000	0.000	0.000
280	A	391	ARG	1	0.903	0.962	25.753	0.322	0.322	0.000	0.000	0.000	0.000
281	A	392	LEU	0	-0.019	-0.013	22.168	0.008	0.008	0.000	0.000	0.000	0.000
282	A	393	GLN	0	-0.019	-0.021	21.458	0.024	0.024	0.000	0.000	0.000	0.000
283	A	394	ILE	0	0.020	0.007	15.436	0.020	0.020	0.000	0.000	0.000	0.000
284	A	395	VAL	0	0.013	0.012	16.194	-0.040	-0.040	0.000	0.000	0.000	0.000
285	A	396	ASN	0	0.027	0.028	10.859	0.004	0.004	0.000	0.000	0.000	0.000
286	A	397	CYS	0	0.006	-0.020	9.374	0.039	0.039	0.000	0.000	0.000	0.000
287	A	398	LYS	1	0.952	0.980	9.289	2.699	2.699	0.000	0.000	0.000	0.000
288	A	399	GLY	0	0.023	0.029	13.723	0.128	0.128	0.000	0.000	0.000	0.000
289	A	400	ASN	0	-0.022	-0.014	13.944	0.122	0.122	0.000	0.000	0.000	0.000
290	A	401	SER	0	0.024	0.005	15.516	-0.050	-0.050	0.000	0.000	0.000	0.000
291	A	402	VAL	0	-0.005	-0.002	12.162	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	403	PHE	0	-0.040	-0.028	15.226	0.066	0.066	0.000	0.000	0.000	0.000
293	A	404	ASP	-1	-0.842	-0.909	18.375	-0.433	-0.433	0.000	0.000	0.000	0.000
294	A	405	GLY	0	0.036	0.026	22.037	0.018	0.018	0.000	0.000	0.000	0.000
295	A	406	GLU	-1	-0.862	-0.927	24.355	-0.172	-0.172	0.000	0.000	0.000	0.000
296	A	407	LEU	0	-0.009	0.004	22.572	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	408	GLU	-1	-0.865	-0.932	25.668	-0.096	-0.096	0.000	0.000	0.000	0.000
298	A	409	ALA	0	-0.030	-0.022	27.676	0.007	0.007	0.000	0.000	0.000	0.000
299	A	410	GLY	0	0.029	0.030	28.425	0.005	0.005	0.000	0.000	0.000	0.000
300	A	411	ARG	1	0.775	0.865	23.639	0.103	0.103	0.000	0.000	0.000	0.000
301	A	412	ALA	0	-0.005	-0.012	20.476	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	413	LEU	0	-0.036	-0.014	17.659	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	414	ILE	0	-0.011	-0.003	12.679	0.025	0.025	0.000	0.000	0.000	0.000
304	A	415	VAL	0	-0.030	-0.020	15.147	-0.102	-0.102	0.000	0.000	0.000	0.000
305	A	416	PRO	0	0.031	0.011	10.304	0.116	0.116	0.000	0.000	0.000	0.000
306	A	417	GLN	0	-0.016	-0.010	11.960	0.042	0.042	0.000	0.000	0.000	0.000
307	A	418	ASN	0	-0.072	-0.059	12.015	-0.119	-0.119	0.000	0.000	0.000	0.000
308	A	419	PHE	0	-0.014	0.011	8.732	-0.073	-0.073	0.000	0.000	0.000	0.000
309	A	420	ALA	0	-0.017	0.000	14.070	0.140	0.140	0.000	0.000	0.000	0.000
310	A	421	ILE	0	0.006	-0.008	17.577	-0.036	-0.036	0.000	0.000	0.000	0.000
311	A	422	ALA	0	-0.005	0.005	20.142	0.033	0.033	0.000	0.000	0.000	0.000
312	A	423	ALA	0	0.024	0.011	23.635	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	424	LYS	1	0.893	0.956	26.331	0.212	0.212	0.000	0.000	0.000	0.000
314	A	425	SER	0	0.020	0.016	29.834	0.001	0.001	0.000	0.000	0.000	0.000
315	A	426	LEU	0	-0.012	-0.010	30.591	0.000	0.000	0.000	0.000	0.000	0.000
316	A	427	SER	0	-0.033	-0.018	33.879	0.013	0.013	0.000	0.000	0.000	0.000
317	A	428	ASP	-1	-0.850	-0.920	36.112	-0.085	-0.085	0.000	0.000	0.000	0.000
318	A	429	ARG	1	0.888	0.927	36.259	0.079	0.079	0.000	0.000	0.000	0.000
319	A	430	PHE	0	0.016	0.033	26.802	0.006	0.006	0.000	0.000	0.000	0.000
320	A	431	SER	0	-0.020	-0.015	31.327	0.006	0.006	0.000	0.000	0.000	0.000
321	A	432	TYR	0	-0.067	-0.037	25.636	0.000	0.000	0.000	0.000	0.000	0.000
322	A	433	VAL	0	0.050	0.023	25.976	0.005	0.005	0.000	0.000	0.000	0.000
323	A	434	ALA	0	-0.001	-0.007	22.082	-0.009	-0.009	0.000	0.000	0.000	0.000
324	A	435	PHE	0	0.020	0.022	20.955	0.000	0.000	0.000	0.000	0.000	0.000
325	A	436	LYS	1	0.847	0.905	19.233	0.148	0.148	0.000	0.000	0.000	0.000
326	A	437	THR	0	0.049	0.032	15.190	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	438	ASN	0	0.001	-0.028	17.934	0.043	0.043	0.000	0.000	0.000	0.000
328	A	439	ASP	-1	-0.771	-0.816	20.643	0.065	0.065	0.000	0.000	0.000	0.000
329	A	440	ARG	1	0.848	0.909	23.702	-0.036	-0.036	0.000	0.000	0.000	0.000
330	A	441	ALA	0	0.035	0.038	21.476	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	442	ALA	0	-0.004	0.001	21.584	0.003	0.003	0.000	0.000	0.000	0.000
332	A	443	ILE	0	-0.010	-0.006	21.430	-0.035	-0.035	0.000	0.000	0.000	0.000
333	A	444	GLY	0	0.033	0.013	21.817	0.019	0.019	0.000	0.000	0.000	0.000
334	A	445	ARG	1	0.794	0.869	22.695	0.173	0.173	0.000	0.000	0.000	0.000
335	A	446	LEU	0	0.026	0.011	20.485	0.012	0.012	0.000	0.000	0.000	0.000
336	A	447	LEU	0	0.039	0.014	24.877	0.005	0.005	0.000	0.000	0.000	0.000
337	A	448	GLY	0	0.044	0.022	28.370	0.009	0.009	0.000	0.000	0.000	0.000
338	A	449	ALA	0	0.044	0.024	31.730	-0.004	-0.004	0.000	0.000	0.000	0.000
339	A	450	SER	0	-0.001	-0.013	32.979	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	451	SER	0	-0.042	0.011	28.231	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	452	LEU	0	0.035	0.001	23.206	0.009	0.009	0.000	0.000	0.000	0.000
342	A	453	ILE	0	0.037	0.019	25.855	0.005	0.005	0.000	0.000	0.000	0.000
343	A	454	ASN	0	-0.034	-0.043	28.866	0.001	0.001	0.000	0.000	0.000	0.000
344	A	455	GLY	0	0.010	0.026	30.747	0.017	0.017	0.000	0.000	0.000	0.000
345	A	456	MET	0	-0.011	0.019	25.555	0.005	0.005	0.000	0.000	0.000	0.000
346	A	457	PRO	0	0.048	0.020	31.247	0.012	0.012	0.000	0.000	0.000	0.000
347	A	458	GLU	-1	-0.759	-0.848	33.713	-0.195	-0.195	0.000	0.000	0.000	0.000
348	A	459	GLU	-1	-0.793	-0.884	35.297	-0.198	-0.198	0.000	0.000	0.000	0.000
349	A	460	VAL	0	-0.006	0.008	29.664	-0.010	-0.010	0.000	0.000	0.000	0.000
350	A	461	VAL	0	-0.021	-0.011	30.597	-0.022	-0.022	0.000	0.000	0.000	0.000
351	A	462	ALA	0	-0.003	-0.003	31.355	-0.015	-0.015	0.000	0.000	0.000	0.000
352	A	463	ALA	0	0.003	0.003	31.762	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	464	ALA	0	-0.040	-0.020	26.931	-0.017	-0.017	0.000	0.000	0.000	0.000
354	A	465	PHE	0	-0.054	-0.039	25.438	-0.034	-0.034	0.000	0.000	0.000	0.000
355	A	466	ASN	0	-0.038	-0.016	29.417	0.000	0.000	0.000	0.000	0.000	0.000
356	A	467	MET	0	-0.038	0.011	30.988	0.011	0.011	0.000	0.000	0.000	0.000
357	A	468	GLU	-1	-0.823	-0.923	34.561	-0.197	-0.197	0.000	0.000	0.000	0.000
358	A	469	ARG	1	0.737	0.842	37.685	0.184	0.184	0.000	0.000	0.000	0.000
359	A	470	ASN	0	-0.025	-0.018	39.646	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	471	GLU	-1	-0.797	-0.893	36.018	-0.255	-0.255	0.000	0.000	0.000	0.000
361	A	472	ALA	0	0.016	0.003	34.689	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	473	ARG	1	0.808	0.872	35.507	0.170	0.170	0.000	0.000	0.000	0.000
363	A	474	GLN	0	0.021	0.008	37.757	0.001	0.001	0.000	0.000	0.000	0.000
364	A	475	LEU	0	-0.035	-0.016	29.934	0.002	0.002	0.000	0.000	0.000	0.000
365	A	476	LYS	1	0.774	0.896	33.179	0.220	0.220	0.000	0.000	0.000	0.000
366	A	477	PHE	0	-0.016	-0.017	34.869	0.007	0.007	0.000	0.000	0.000	0.000
367	A	478	ASN	0	-0.007	-0.005	37.210	0.016	0.016	0.000	0.000	0.000	0.000
368	A	479	SER	0	-0.021	-0.012	35.353	0.010	0.010	0.000	0.000	0.000	0.000
369	A	480	PRO	0	0.032	0.024	36.659	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	481	PHE	0	-0.010	-0.014	35.158	0.006	0.006	0.000	0.000	0.000	0.000
371	A	482	SER	0	0.031	0.020	33.060	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	483	PHE	0	0.019	-0.002	25.990	-0.011	-0.011	0.000	0.000	0.000	0.000
373	A	484	LEU	0	0.016	0.025	30.763	-0.013	-0.013	0.000	0.000	0.000	0.000
374	A	485	VAL	0	0.014	0.001	32.102	0.009	0.009	0.000	0.000	0.000	0.000
375	A	486	PRO	0	0.020	0.016	34.573	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	487	PRO	0	-0.019	-0.002	36.872	-0.012	-0.012	0.000	0.000	0.000	0.000
377	A	488	ARG	1	0.928	0.974	37.096	0.159	0.159	0.000	0.000	0.000	0.000

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