FMO DATABASE

FMODB ID: 5JGLZ

Calculation Name: 1D5Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1D5Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACI0

Base Structure: X-ray

Registration Date: 2023-09-23

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	292
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4213826.696468
FMO2-HF: Nuclear repulsion	4097080.489563
FMO2-HF: Total energy	-116746.206905
FMO2-MP2: Total energy	-117087.454262

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

Summations of interaction energy for fragment #1(A:3:GLN)

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.
-19.32	-18.371	13.801	-5.188	-9.563	0.038

Interaction energy analysis for fragmet #1(A:3:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.084 / q_NPA : 0.036

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	GLY	0	0.039	0.024	1.915	-10.524	-10.473	7.396	-3.573	-3.875	0.030
4	A	6	ILE	0	-0.015	-0.002	1.917	-6.082	-5.479	3.408	-0.595	-3.416	0.007
5	A	7	ILE	0	-0.016	-0.022	3.931	-0.582	-0.288	0.000	-0.051	-0.242	0.000
6	A	8	ARG	1	0.798	0.881	6.369	-2.263	-2.263	0.000	0.000	0.000	0.000
7	A	9	ASP	-1	-0.828	-0.912	7.620	0.430	0.430	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.053	-0.025	9.166	-0.253	-0.253	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.035	-0.023	10.663	-0.125	-0.125	0.000	0.000	0.000	0.000
10	A	12	ILE	0	0.034	0.026	12.268	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	13	TRP	0	-0.008	0.005	13.587	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.050	-0.047	13.102	-0.042	-0.042	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.752	-0.859	16.347	0.210	0.210	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.058	0.038	18.624	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	17	HIS	1	0.796	0.881	18.239	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.029	0.006	19.016	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.795	-0.894	21.813	0.073	0.073	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.108	0.053	25.253	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	21	PRO	0	-0.027	-0.015	21.935	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.051	0.032	23.240	0.010	0.010	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.007	-0.008	18.487	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.056	0.039	19.233	0.022	0.022	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.801	-0.902	15.539	-0.095	-0.095	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.015	-0.005	15.662	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.044	-0.015	17.984	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.023	0.009	13.360	-0.017	-0.017	0.000	0.000	0.000	0.000
27	A	29	ALA	0	0.015	0.004	12.535	-0.062	-0.062	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.931	0.965	12.915	0.131	0.131	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.009	0.015	9.417	0.000	0.000	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.007	0.015	9.995	-0.174	-0.174	0.000	0.000	0.000	0.000
31	A	33	TYR	0	-0.001	0.000	5.886	-0.180	-0.180	0.000	0.000	0.000	0.000
32	A	34	SER	0	0.039	0.015	10.232	0.106	0.106	0.000	0.000	0.000	0.000
33	A	35	LYS	1	0.938	0.963	11.367	0.108	0.108	0.000	0.000	0.000	0.000
34	A	36	TRP	0	0.064	0.016	12.035	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	37	HIS	0	0.035	0.024	6.068	-0.086	-0.086	0.000	0.000	0.000	0.000
36	A	38	LEU	0	0.023	0.025	7.440	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	39	GLN	0	-0.056	-0.056	7.973	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.899	0.950	8.776	-0.093	-0.093	0.000	0.000	0.000	0.000
39	A	41	MET	0	0.025	0.031	2.638	-1.374	-1.807	2.988	-0.876	-1.679	0.001
40	A	42	PHE	0	0.040	0.008	5.264	-0.127	-0.127	0.000	0.000	0.000	0.000
41	A	43	LYS	1	0.889	0.961	7.565	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	44	ASP	-1	-0.956	-0.971	4.998	0.965	1.079	-0.001	-0.002	-0.111	0.000
43	A	45	VAL	0	0.019	0.016	3.590	-0.203	0.117	0.010	-0.091	-0.240	0.000
44	A	46	THR	0	-0.005	-0.015	6.531	0.276	0.276	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.045	0.045	10.109	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	48	HIS	0	-0.073	-0.059	12.023	-0.080	-0.080	0.000	0.000	0.000	0.000
47	A	49	ALA	0	0.018	0.003	12.084	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.024	0.021	10.950	0.019	0.019	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.048	0.018	13.551	0.019	0.019	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.074	-0.040	16.904	0.005	0.005	0.000	0.000	0.000	0.000
51	A	53	TYR	0	0.032	0.004	15.035	0.024	0.024	0.000	0.000	0.000	0.000
52	A	54	ILE	0	0.039	0.014	15.300	0.007	0.007	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.943	0.977	18.528	-0.057	-0.057	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.052	0.025	20.541	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.825	0.909	18.340	-0.208	-0.208	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.840	0.908	21.241	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.016	0.007	24.230	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	60	SER	0	-0.019	-0.023	23.986	0.004	0.004	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.830	0.919	22.745	-0.119	-0.119	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.020	-0.012	26.929	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.018	-0.004	29.253	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	64	VAL	0	0.021	0.010	28.608	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.027	0.015	31.005	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	66	LEU	0	-0.046	-0.013	32.870	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.802	0.909	34.669	-0.090	-0.090	0.000	0.000	0.000	0.000
66	A	68	LEU	0	0.012	0.006	32.733	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	69	THR	0	-0.040	-0.021	35.051	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.066	0.033	37.886	0.001	0.001	0.000	0.000	0.000	0.000
69	A	71	ARG	1	0.795	0.895	33.641	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	72	PRO	0	0.118	0.066	39.231	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.027	-0.001	35.934	0.001	0.001	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.038	-0.027	35.747	0.001	0.001	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.778	-0.871	35.604	0.021	0.021	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.021	0.003	31.905	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	77	ALA	0	-0.035	-0.018	31.389	0.001	0.001	0.000	0.000	0.000	0.000
76	A	78	LEU	0	0.041	0.011	30.763	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	GLN	0	-0.007	0.029	29.296	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.085	-0.060	26.233	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	81	ARG	1	0.755	0.863	24.677	0.008	0.008	0.000	0.000	0.000	0.000
80	A	82	PHE	0	-0.036	-0.011	26.597	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.816	-0.872	29.379	0.008	0.008	0.000	0.000	0.000	0.000
82	A	84	SER	0	0.018	-0.011	31.738	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	GLN	0	0.118	0.044	33.807	0.007	0.007	0.000	0.000	0.000	0.000
84	A	86	GLN	0	0.046	0.045	35.906	0.005	0.005	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.033	-0.051	29.988	0.006	0.006	0.000	0.000	0.000	0.000
86	A	88	PHE	0	0.014	0.022	29.968	0.005	0.005	0.000	0.000	0.000	0.000
87	A	89	THR	0	0.026	0.003	31.878	0.009	0.009	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.810	0.902	32.520	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	91	ALA	0	-0.026	-0.015	27.841	0.005	0.005	0.000	0.000	0.000	0.000
90	A	92	PHE	0	0.037	0.016	29.342	0.008	0.008	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.958	0.977	31.170	-0.049	-0.049	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.870	0.933	28.926	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	95	GLN	0	-0.052	-0.014	24.589	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	96	PHE	0	0.014	-0.006	27.790	0.010	0.010	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.016	0.006	31.660	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	GLN	0	0.036	0.016	34.419	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.005	-0.013	35.386	0.001	0.001	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.011	0.008	34.513	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.068	0.034	36.313	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.008	0.003	39.891	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.006	0.004	32.323	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.754	0.867	37.474	-0.050	-0.050	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.854	0.912	39.026	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	106	SER	0	-0.070	-0.038	39.632	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.034	0.010	41.396	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.814	-0.869	40.530	0.093	0.093	0.000	0.000	0.000	0.000
107	A	109	TRP	0	-0.010	-0.002	30.886	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	SER	0	0.027	0.008	34.242	0.006	0.006	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.047	0.022	28.725	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	112	PHE	0	-0.037	-0.007	28.830	0.009	0.009	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.088	0.052	27.774	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.056	-0.021	25.163	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.945	0.979	17.482	-0.305	-0.305	0.000	0.000	0.000	0.000
114	A	116	PRO	0	0.006	0.004	21.067	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.006	0.002	18.174	0.008	0.008	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.032	-0.020	12.530	0.017	0.017	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.870	0.949	13.944	-0.357	-0.357	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.007	-0.002	8.102	-0.038	-0.038	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.009	0.002	10.344	0.452	0.452	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.812	-0.870	11.828	1.267	1.267	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.001	-0.022	15.243	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	124	THR	0	0.018	0.017	18.354	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	125	MET	0	-0.041	-0.011	21.708	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.031	0.006	23.856	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.853	-0.888	27.140	0.173	0.173	0.000	0.000	0.000	0.000
126	A	128	HIS	0	-0.018	-0.025	29.296	0.001	0.001	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.956	0.981	32.483	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	130	PHE	0	-0.025	-0.014	34.584	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.005	-0.002	38.571	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	THR	0	0.010	0.002	41.945	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	LEU	0	-0.032	-0.009	43.437	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.912	-0.954	47.121	0.067	0.067	0.000	0.000	0.000	0.000
133	A	135	ASP	-1	-0.863	-0.937	50.545	0.063	0.063	0.000	0.000	0.000	0.000
134	A	136	THR	0	-0.026	-0.014	50.157	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.003	-0.012	52.056	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	LEU	0	-0.020	0.001	48.292	0.001	0.001	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.036	-0.011	52.894	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.039	0.005	51.190	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.025	0.035	50.572	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.058	-0.040	48.995	0.003	0.003	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.003	0.000	46.461	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.020	-0.015	46.665	0.004	0.004	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.041	-0.036	38.880	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.002	-0.015	41.087	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	CYS	0	-0.018	0.010	35.961	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.063	-0.074	32.083	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.051	0.022	28.935	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	GLU	-1	-0.801	-0.873	28.285	0.077	0.077	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.035	0.025	30.258	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.003	0.000	33.373	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	SER	0	0.006	0.002	32.240	0.001	0.001	0.000	0.000	0.000	0.000
152	A	154	ASP	-1	-0.889	-0.939	33.786	0.052	0.052	0.000	0.000	0.000	0.000
153	A	155	PHE	0	-0.002	-0.016	36.252	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	156	ARG	1	0.839	0.910	36.906	-0.084	-0.084	0.000	0.000	0.000	0.000
155	A	157	HIS	0	-0.029	-0.007	37.257	0.001	0.001	0.000	0.000	0.000	0.000
156	A	158	GLU	-1	-0.862	-0.922	39.269	0.030	0.030	0.000	0.000	0.000	0.000
157	A	159	MET	0	-0.066	-0.026	41.921	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.877	0.928	37.221	-0.074	-0.074	0.000	0.000	0.000	0.000
159	A	161	TYR	0	-0.017	0.005	42.507	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	162	GLN	0	-0.011	-0.014	44.414	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	PHE	0	0.063	0.037	47.737	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	164	TRP	0	0.026	0.002	46.155	0.000	0.000	0.000	0.000	0.000	0.000
163	A	165	HIS	0	-0.041	-0.037	45.019	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.900	-0.943	50.022	0.026	0.026	0.000	0.000	0.000	0.000
165	A	167	PHE	0	-0.061	-0.024	51.433	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	LEU	0	-0.006	-0.019	49.021	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	GLY	0	-0.031	0.006	53.051	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	ASN	0	-0.113	-0.077	55.661	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.011	0.025	55.196	0.000	0.000	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.043	-0.008	56.941	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	THR	0	-0.015	-0.019	55.721	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.003	-0.001	49.283	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.007	0.000	49.602	0.002	0.002	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.018	-0.005	47.824	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	VAL	0	-0.042	-0.016	43.840	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	LEU	0	-0.018	0.005	43.785	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	179	TYR	0	0.000	-0.014	43.303	0.007	0.007	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.040	0.012	41.988	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.021	-0.004	41.502	0.006	0.006	0.000	0.000	0.000	0.000
180	A	182	ASN	0	0.016	0.013	40.125	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.888	-0.932	42.293	0.065	0.065	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.033	-0.012	40.765	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.869	0.927	44.235	-0.042	-0.042	0.000	0.000	0.000	0.000
184	A	186	PRO	0	0.002	0.000	44.657	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	187	SER	0	0.016	0.016	46.295	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.052	-0.042	48.321	0.001	0.001	0.000	0.000	0.000	0.000
187	A	189	ASP	-1	-0.920	-0.932	50.870	0.028	0.028	0.000	0.000	0.000	0.000
188	A	190	LYN	0	-0.009	-0.011	46.812	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.756	-0.860	45.986	0.050	0.050	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-1.014	-1.035	41.543	0.041	0.041	0.000	0.000	0.000	0.000
191	A	193	GLU	-1	-0.893	-0.926	41.523	0.034	0.034	0.000	0.000	0.000	0.000
192	A	194	GLN	0	-0.073	-0.063	39.509	0.002	0.002	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.778	-0.862	43.776	0.037	0.037	0.000	0.000	0.000	0.000
194	A	196	VAL	0	-0.029	-0.028	40.158	0.004	0.004	0.000	0.000	0.000	0.000
195	A	197	PHE	0	-0.016	-0.007	43.473	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	198	TYR	0	-0.036	-0.036	39.516	0.004	0.004	0.000	0.000	0.000	0.000
197	A	199	THR	0	0.031	0.005	44.521	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.018	0.019	45.564	0.005	0.005	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.006	-0.005	46.781	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.037	0.028	47.881	0.003	0.003	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.047	0.012	50.414	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	GLN	0	-0.009	-0.016	52.341	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.883	-0.943	55.508	0.047	0.047	0.000	0.000	0.000	0.000
204	A	206	GLN	0	-0.071	-0.045	52.033	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	207	ALA	0	-0.018	-0.015	54.111	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	208	ASP	-1	-0.822	-0.896	55.418	0.030	0.030	0.000	0.000	0.000	0.000
207	A	209	GLY	0	-0.045	-0.026	58.863	0.000	0.000	0.000	0.000	0.000	0.000
208	A	210	TYR	0	-0.046	-0.033	57.064	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	211	VAL	0	-0.045	-0.013	53.720	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	LEU	0	0.055	0.025	56.188	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	THR	0	-0.068	-0.046	55.265	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.029	0.027	55.242	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	HIS	0	-0.047	-0.022	52.931	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	216	PRO	0	0.027	-0.003	55.302	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	VAL	0	-0.019	0.001	50.069	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	MET	0	-0.003	0.011	52.576	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.016	0.006	46.075	0.002	0.002	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.018	-0.006	47.466	0.003	0.003	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.075	0.058	47.535	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	GLY	0	-0.046	-0.030	47.287	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.835	-0.884	42.578	0.112	0.112	0.000	0.000	0.000	0.000
222	A	224	TYR	0	-0.006	-0.025	40.357	0.000	0.000	0.000	0.000	0.000	0.000
223	A	225	VAL	0	-0.047	-0.024	33.991	0.004	0.004	0.000	0.000	0.000	0.000
224	A	226	MET	0	0.017	0.017	36.629	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	227	PHE	0	0.000	-0.018	30.435	0.012	0.012	0.000	0.000	0.000	0.000
226	A	228	THR	0	-0.023	-0.039	32.108	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	229	TYR	0	-0.031	-0.039	27.357	0.023	0.023	0.000	0.000	0.000	0.000
228	A	230	GLU	-1	-0.862	-0.936	30.293	0.119	0.119	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.005	0.007	29.103	0.017	0.017	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.014	-0.001	27.698	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	233	GLY	0	0.067	0.045	30.260	0.009	0.009	0.000	0.000	0.000	0.000
232	A	234	THR	0	-0.016	-0.020	28.593	0.005	0.005	0.000	0.000	0.000	0.000
233	A	235	GLY	0	-0.002	0.013	26.855	0.003	0.003	0.000	0.000	0.000	0.000
234	A	236	VAL	0	0.052	0.022	27.667	0.016	0.016	0.000	0.000	0.000	0.000
235	A	237	GLN	0	0.053	0.024	28.103	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	238	GLU	-1	-0.876	-0.942	21.459	0.303	0.303	0.000	0.000	0.000	0.000
237	A	239	PHE	0	0.009	0.033	25.886	0.018	0.018	0.000	0.000	0.000	0.000
238	A	240	ILE	0	0.060	0.029	27.977	0.007	0.007	0.000	0.000	0.000	0.000
239	A	241	LEU	0	-0.024	-0.016	26.459	0.003	0.003	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.043	-0.033	22.870	0.013	0.013	0.000	0.000	0.000	0.000
241	A	243	VAL	0	0.045	0.048	25.612	0.015	0.015	0.000	0.000	0.000	0.000
242	A	244	TYR	0	-0.033	-0.050	28.946	0.005	0.005	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.025	-0.016	26.001	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.144	-0.108	21.870	0.029	0.029	0.000	0.000	0.000	0.000
245	A	247	CYS	0	0.022	0.019	24.820	0.009	0.009	0.000	0.000	0.000	0.000
246	A	248	MET	0	0.016	0.014	27.498	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	249	PRO	0	-0.066	-0.054	25.816	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	250	MET	0	-0.031	0.002	21.648	0.002	0.002	0.000	0.000	0.000	0.000
249	A	251	LEU	0	0.007	0.014	26.257	0.001	0.001	0.000	0.000	0.000	0.000
250	A	252	ASN	0	-0.029	-0.014	29.345	-0.022	-0.022	0.000	0.000	0.000	0.000
251	A	253	LEU	0	0.041	0.038	31.000	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	254	THR	0	-0.075	-0.069	34.136	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	255	ARG	1	0.775	0.878	36.864	-0.095	-0.095	0.000	0.000	0.000	0.000
254	A	256	ARG	1	0.875	0.923	38.706	-0.092	-0.092	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.987	0.990	42.075	-0.059	-0.059	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.022	0.007	44.418	0.000	0.000	0.000	0.000	0.000	0.000
257	A	259	GLN	0	0.016	0.021	43.472	0.003	0.003	0.000	0.000	0.000	0.000
258	A	260	ASP	-1	-0.775	-0.852	37.330	0.109	0.109	0.000	0.000	0.000	0.000
259	A	261	ILE	0	-0.004	-0.005	40.185	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.744	-0.828	37.019	0.094	0.094	0.000	0.000	0.000	0.000
261	A	263	ARG	1	0.875	0.936	39.098	-0.099	-0.099	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.012	-0.033	36.110	0.008	0.008	0.000	0.000	0.000	0.000
263	A	265	TYR	0	0.026	-0.014	39.807	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.044	0.031	42.161	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	ALA	0	-0.034	-0.013	43.136	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	268	GLU	-1	-0.871	-0.935	40.805	0.080	0.080	0.000	0.000	0.000	0.000
267	A	269	ASP	-1	-0.897	-0.948	38.872	0.075	0.075	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.022	-0.008	40.355	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.827	0.920	35.502	-0.043	-0.043	0.000	0.000	0.000	0.000
270	A	272	ALA	0	0.054	0.029	39.821	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	273	GLY	0	-0.003	-0.015	38.189	0.003	0.003	0.000	0.000	0.000	0.000
272	A	274	ASP	-1	-0.922	-0.956	36.874	0.033	0.033	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.916	0.946	30.430	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	276	PRO	0	0.025	0.003	31.467	0.002	0.002	0.000	0.000	0.000	0.000
275	A	277	ILE	0	0.062	0.040	33.799	0.005	0.005	0.000	0.000	0.000	0.000
276	A	278	ASN	0	-0.045	-0.033	31.093	0.011	0.011	0.000	0.000	0.000	0.000
277	A	279	LEU	0	0.010	0.023	33.653	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.830	0.912	34.011	-0.087	-0.087	0.000	0.000	0.000	0.000
279	A	281	CYS	0	-0.075	-0.029	34.459	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	282	GLU	-1	-0.768	-0.859	35.056	0.111	0.111	0.000	0.000	0.000	0.000
281	A	283	LEU	0	-0.033	-0.016	32.885	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	284	LEU	0	-0.012	0.005	35.960	0.010	0.010	0.000	0.000	0.000	0.000
283	A	285	ILE	0	0.012	0.007	33.988	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.021	0.030	38.183	0.004	0.004	0.000	0.000	0.000	0.000
285	A	287	ILE	0	-0.046	-0.030	36.152	0.002	0.002	0.000	0.000	0.000	0.000
286	A	288	ARG	1	0.866	0.905	39.750	-0.104	-0.104	0.000	0.000	0.000	0.000
287	A	289	ARG	1	0.842	0.892	38.007	-0.117	-0.117	0.000	0.000	0.000	0.000
288	A	290	LYS	1	0.841	0.922	33.900	-0.152	-0.152	0.000	0.000	0.000	0.000
289	A	291	LEU	0	0.024	0.010	39.069	0.003	0.003	0.000	0.000	0.000	0.000
290	A	292	ALA	0	0.001	0.006	38.408	0.003	0.003	0.000	0.000	0.000	0.000
291	A	293	ALA	0	-0.006	0.000	38.921	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.007	0.009	39.899	0.006	0.006	0.000	0.000	0.000	0.000

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