FMO DATABASE

FMODB ID: 1NLZZ

Calculation Name: 3BB7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BB7

Chain ID: A

ChEMBL ID:

UniProt ID: A9J7N5

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	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	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4609227.279154
FMO2-HF: Nuclear repulsion	4488103.686074
FMO2-HF: Total energy	-121123.59308
FMO2-MP2: Total energy	-121477.081834

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:39:ALA)

Summations of interaction energy for fragment #1(A:39:ALA)

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.
-5.935	-3.144	0.006	-1.335	-1.463	0.001

Interaction energy analysis for fragmet #1(A:39:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.002

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	41	GLN	0	0.001	0.011	3.060	0.723	2.886	0.001	-0.941	-1.224	0.004
4	A	42	LEU	0	0.066	0.034	6.239	0.066	0.066	0.000	0.000	0.000	0.000
5	A	43	ARG	1	0.803	0.888	7.196	1.523	1.523	0.000	0.000	0.000	0.000
6	A	44	GLU	-1	-0.856	-0.925	12.748	-0.373	-0.373	0.000	0.000	0.000	0.000
7	A	45	LEU	0	-0.064	-0.028	15.640	0.010	0.010	0.000	0.000	0.000	0.000
8	A	46	LYS	1	0.848	0.897	18.568	0.331	0.331	0.000	0.000	0.000	0.000
9	A	47	GLN	0	-0.005	0.004	20.103	0.002	0.002	0.000	0.000	0.000	0.000
10	A	48	THR	0	-0.035	-0.005	22.978	0.019	0.019	0.000	0.000	0.000	0.000
11	A	49	HIS	0	0.001	-0.016	25.022	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	50	THR	0	-0.060	-0.049	26.390	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	51	TYR	0	0.026	0.006	22.519	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	52	THR	0	-0.006	0.010	18.044	0.012	0.012	0.000	0.000	0.000	0.000
15	A	53	VAL	0	-0.024	-0.002	17.919	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	54	PHE	0	0.043	0.002	13.210	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	55	GLY	0	0.010	0.001	13.170	0.000	0.000	0.000	0.000	0.000	0.000
18	A	56	TYR	0	-0.010	-0.003	8.401	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	57	THR	0	-0.027	-0.019	4.756	0.176	0.220	-0.001	-0.014	-0.028	0.000
20	A	58	ASP	-1	-0.916	-0.952	3.590	-6.991	-6.407	0.006	-0.380	-0.211	-0.003
21	A	59	GLY	0	-0.020	0.001	6.447	0.504	0.504	0.000	0.000	0.000	0.000
22	A	60	GLY	0	0.029	0.013	10.134	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	61	PHE	0	-0.080	-0.054	12.538	-0.100	-0.100	0.000	0.000	0.000	0.000
24	A	62	ALA	0	0.026	0.018	13.834	0.059	0.059	0.000	0.000	0.000	0.000
25	A	63	VAL	0	-0.034	-0.012	15.540	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	64	ILE	0	-0.006	-0.008	14.843	0.013	0.013	0.000	0.000	0.000	0.000
27	A	65	SER	0	-0.008	-0.015	18.697	0.015	0.015	0.000	0.000	0.000	0.000
28	A	66	ALA	0	0.003	-0.022	20.175	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	67	ASP	-1	-0.842	-0.928	22.089	-0.118	-0.118	0.000	0.000	0.000	0.000
30	A	68	ASP	-1	-0.911	-0.942	24.766	-0.107	-0.107	0.000	0.000	0.000	0.000
31	A	69	LEU	0	-0.097	-0.039	26.346	0.009	0.009	0.000	0.000	0.000	0.000
32	A	70	ALA	0	0.008	-0.001	25.300	0.004	0.004	0.000	0.000	0.000	0.000
33	A	71	PRO	0	-0.013	0.006	22.116	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	72	GLU	-1	-0.895	-0.933	16.118	-0.323	-0.323	0.000	0.000	0.000	0.000
35	A	73	LEU	0	-0.027	-0.009	14.699	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	74	LEU	0	-0.021	-0.014	18.327	0.036	0.036	0.000	0.000	0.000	0.000
37	A	75	GLY	0	0.015	-0.013	19.194	0.035	0.035	0.000	0.000	0.000	0.000
38	A	76	VAL	0	-0.055	-0.020	13.980	-0.054	-0.054	0.000	0.000	0.000	0.000
39	A	77	SER	0	0.012	-0.011	15.778	0.053	0.053	0.000	0.000	0.000	0.000
40	A	78	GLU	-1	-0.897	-0.949	13.581	-0.487	-0.487	0.000	0.000	0.000	0.000
41	A	79	SER	0	-0.016	0.001	14.182	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	80	ASN	0	0.001	-0.012	13.376	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	81	PHE	0	-0.007	0.006	15.767	0.069	0.069	0.000	0.000	0.000	0.000
44	A	82	VAL	0	-0.032	-0.015	18.268	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	83	GLU	-1	-0.854	-0.906	21.409	-0.272	-0.272	0.000	0.000	0.000	0.000
46	A	84	THR	0	-0.019	-0.048	24.669	0.018	0.018	0.000	0.000	0.000	0.000
47	A	85	ASP	-1	-0.911	-0.979	27.019	-0.174	-0.174	0.000	0.000	0.000	0.000
48	A	86	ASN	0	-0.062	-0.025	26.369	0.026	0.026	0.000	0.000	0.000	0.000
49	A	87	PRO	0	0.068	0.024	29.667	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	88	SER	0	0.000	-0.006	30.602	0.006	0.006	0.000	0.000	0.000	0.000
51	A	89	PHE	0	0.025	0.024	22.672	0.001	0.001	0.000	0.000	0.000	0.000
52	A	90	LYS	1	0.893	0.954	28.056	0.198	0.198	0.000	0.000	0.000	0.000
53	A	91	TRP	0	-0.035	-0.020	30.080	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	92	TRP	0	0.022	0.005	22.610	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	93	LEU	0	-0.010	-0.004	24.168	0.000	0.000	0.000	0.000	0.000	0.000
56	A	94	LYS	1	0.911	0.966	27.991	0.145	0.145	0.000	0.000	0.000	0.000
57	A	95	ALA	0	0.017	0.012	31.069	0.007	0.007	0.000	0.000	0.000	0.000
58	A	96	ILE	0	0.015	0.004	25.375	0.007	0.007	0.000	0.000	0.000	0.000
59	A	97	ASP	-1	-0.880	-0.905	28.735	-0.159	-0.159	0.000	0.000	0.000	0.000
60	A	98	GLU	-1	-0.775	-0.884	29.972	-0.103	-0.103	0.000	0.000	0.000	0.000
61	A	99	VAL	0	-0.024	-0.017	29.682	0.008	0.008	0.000	0.000	0.000	0.000
62	A	100	ILE	0	0.032	0.023	25.734	0.008	0.008	0.000	0.000	0.000	0.000
63	A	101	THR	0	-0.007	-0.011	30.073	0.012	0.012	0.000	0.000	0.000	0.000
64	A	102	ASN	0	-0.036	-0.023	32.845	0.012	0.012	0.000	0.000	0.000	0.000
65	A	103	ALA	0	0.014	0.012	31.399	0.009	0.009	0.000	0.000	0.000	0.000
66	A	104	VAL	0	0.058	0.027	30.262	0.009	0.009	0.000	0.000	0.000	0.000
67	A	105	LYS	1	0.838	0.931	33.139	0.093	0.093	0.000	0.000	0.000	0.000
68	A	106	SER	0	-0.081	-0.052	36.625	0.007	0.007	0.000	0.000	0.000	0.000
69	A	107	ASN	0	-0.048	-0.014	34.707	0.002	0.002	0.000	0.000	0.000	0.000
70	A	108	LYS	1	0.876	0.941	33.941	0.081	0.081	0.000	0.000	0.000	0.000
71	A	109	PRO	0	0.010	0.004	29.966	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	110	LEU	0	-0.015	-0.002	27.756	0.006	0.006	0.000	0.000	0.000	0.000
73	A	111	ASN	0	-0.076	-0.048	29.173	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	112	VAL	0	-0.005	-0.011	24.501	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	113	ILE	0	-0.042	-0.016	27.608	0.012	0.012	0.000	0.000	0.000	0.000
76	A	114	LYS	1	0.937	0.966	22.291	0.073	0.073	0.000	0.000	0.000	0.000
77	A	115	PRO	0	-0.007	0.019	26.045	0.007	0.007	0.000	0.000	0.000	0.000
78	A	116	ASP	-1	-0.805	-0.888	28.560	-0.022	-0.022	0.000	0.000	0.000	0.000
79	A	117	PRO	0	0.006	-0.005	28.334	0.000	0.000	0.000	0.000	0.000	0.000
80	A	118	SER	0	-0.110	-0.071	30.582	0.005	0.005	0.000	0.000	0.000	0.000
81	A	119	LYS	1	0.807	0.916	33.729	0.044	0.044	0.000	0.000	0.000	0.000
82	A	120	TYR	0	-0.108	-0.079	31.500	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	121	ALA	0	0.020	0.008	29.386	0.006	0.006	0.000	0.000	0.000	0.000
84	A	122	ALA	0	-0.004	-0.014	25.841	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	123	GLU	-1	-0.850	-0.910	21.494	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	124	VAL	0	-0.032	-0.009	25.481	0.012	0.012	0.000	0.000	0.000	0.000
87	A	125	SER	0	0.010	0.013	22.695	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	126	THR	0	-0.017	-0.026	22.640	0.005	0.005	0.000	0.000	0.000	0.000
89	A	127	LEU	0	-0.020	0.008	24.690	0.007	0.007	0.000	0.000	0.000	0.000
90	A	128	LEU	0	-0.071	-0.040	27.841	0.009	0.009	0.000	0.000	0.000	0.000
91	A	129	THR	0	-0.038	-0.044	26.585	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	130	THR	0	-0.052	-0.023	27.455	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	131	THR	0	0.003	-0.001	24.818	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	132	TRP	0	-0.046	-0.037	28.106	0.001	0.001	0.000	0.000	0.000	0.000
95	A	133	GLY	0	0.056	0.029	30.789	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	134	GLN	0	0.019	0.012	32.888	0.014	0.014	0.000	0.000	0.000	0.000
97	A	135	GLN	0	0.016	0.000	35.072	0.013	0.013	0.000	0.000	0.000	0.000
98	A	136	MET	0	-0.039	0.012	37.184	0.005	0.005	0.000	0.000	0.000	0.000
99	A	137	PRO	0	0.027	0.007	35.585	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	138	TYR	0	0.084	0.032	31.686	0.009	0.009	0.000	0.000	0.000	0.000
101	A	139	ASN	0	0.010	-0.018	38.552	0.004	0.004	0.000	0.000	0.000	0.000
102	A	140	LYS	1	0.787	0.867	41.391	0.074	0.074	0.000	0.000	0.000	0.000
103	A	141	LEU	0	-0.037	-0.017	43.378	0.003	0.003	0.000	0.000	0.000	0.000
104	A	142	LEU	0	0.012	0.037	43.175	0.003	0.003	0.000	0.000	0.000	0.000
105	A	143	PRO	0	0.046	0.024	46.765	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	144	LYS	1	0.898	0.961	45.215	0.074	0.074	0.000	0.000	0.000	0.000
107	A	145	THR	0	0.085	0.030	47.009	0.003	0.003	0.000	0.000	0.000	0.000
108	A	146	LYS	1	0.930	0.939	48.044	0.059	0.059	0.000	0.000	0.000	0.000
109	A	147	LYS	1	0.892	0.952	45.827	0.079	0.079	0.000	0.000	0.000	0.000
110	A	148	GLY	0	0.019	0.016	43.458	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	149	ARG	1	0.823	0.907	42.950	0.080	0.080	0.000	0.000	0.000	0.000
112	A	150	LEU	0	0.017	0.034	42.937	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	151	ILE	0	0.026	0.021	37.825	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	152	THR	0	-0.008	-0.004	37.945	0.003	0.003	0.000	0.000	0.000	0.000
115	A	153	GLY	0	0.091	0.050	39.256	0.005	0.005	0.000	0.000	0.000	0.000
116	A	154	ALA	0	-0.006	-0.002	35.286	0.000	0.000	0.000	0.000	0.000	0.000
117	A	155	VAL	0	0.044	0.016	36.476	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	156	ALA	0	0.010	0.019	38.919	0.002	0.002	0.000	0.000	0.000	0.000
119	A	157	THR	0	0.008	-0.018	33.538	0.004	0.004	0.000	0.000	0.000	0.000
120	A	158	ALA	0	-0.019	0.001	34.186	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	159	THR	0	0.055	0.004	35.203	0.001	0.001	0.000	0.000	0.000	0.000
122	A	160	ALA	0	0.017	0.002	37.313	0.004	0.004	0.000	0.000	0.000	0.000
123	A	161	GLN	0	0.013	0.001	30.558	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	162	VAL	0	0.023	0.017	34.339	0.002	0.002	0.000	0.000	0.000	0.000
125	A	163	LEU	0	-0.012	-0.015	35.826	0.005	0.005	0.000	0.000	0.000	0.000
126	A	164	ASN	0	0.032	-0.001	34.155	0.010	0.010	0.000	0.000	0.000	0.000
127	A	165	TYR	0	-0.055	-0.008	31.402	0.003	0.003	0.000	0.000	0.000	0.000
128	A	166	PHE	0	-0.015	-0.018	34.893	0.005	0.005	0.000	0.000	0.000	0.000
129	A	167	LYS	1	0.850	0.938	34.676	0.078	0.078	0.000	0.000	0.000	0.000
130	A	168	TYR	0	-0.003	0.030	40.032	0.006	0.006	0.000	0.000	0.000	0.000
131	A	169	PRO	0	0.029	0.015	42.474	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	170	VAL	0	0.019	-0.017	45.334	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	171	ARG	1	0.879	0.930	47.457	0.037	0.037	0.000	0.000	0.000	0.000
134	A	172	GLY	0	0.054	0.041	49.759	0.000	0.000	0.000	0.000	0.000	0.000
135	A	173	ILE	0	-0.056	-0.030	50.393	0.003	0.003	0.000	0.000	0.000	0.000
136	A	174	GLY	0	0.039	0.019	53.499	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	175	SER	0	-0.032	-0.023	54.399	0.000	0.000	0.000	0.000	0.000	0.000
138	A	176	HIS	0	-0.043	-0.030	51.828	0.003	0.003	0.000	0.000	0.000	0.000
139	A	177	THR	0	-0.020	-0.008	53.723	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	178	VAL	0	0.039	0.058	49.676	0.000	0.000	0.000	0.000	0.000	0.000
141	A	179	HIS	0	0.025	0.002	53.160	0.000	0.000	0.000	0.000	0.000	0.000
142	A	180	TYR	0	-0.066	-0.007	48.792	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	181	PRO	0	0.003	-0.025	51.814	0.001	0.001	0.000	0.000	0.000	0.000
144	A	182	ALA	0	0.076	0.023	50.541	0.002	0.002	0.000	0.000	0.000	0.000
145	A	183	ASN	0	-0.064	-0.027	52.633	0.000	0.000	0.000	0.000	0.000	0.000
146	A	184	ASP	-1	-0.865	-0.930	55.519	-0.046	-0.046	0.000	0.000	0.000	0.000
147	A	185	PRO	0	0.008	0.009	57.580	0.000	0.000	0.000	0.000	0.000	0.000
148	A	186	SER	0	-0.084	-0.044	59.577	0.002	0.002	0.000	0.000	0.000	0.000
149	A	187	GLY	0	0.023	0.026	56.822	0.000	0.000	0.000	0.000	0.000	0.000
150	A	188	VAL	0	-0.077	-0.053	53.722	0.001	0.001	0.000	0.000	0.000	0.000
151	A	189	ALA	0	0.015	0.014	54.426	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	190	ILE	0	-0.038	-0.021	48.836	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	191	SER	0	0.006	-0.016	52.250	0.000	0.000	0.000	0.000	0.000	0.000
154	A	192	ALA	0	-0.012	0.001	49.714	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	193	ASP	-1	-0.814	-0.901	51.670	-0.040	-0.040	0.000	0.000	0.000	0.000
156	A	194	PHE	0	0.032	0.012	48.275	0.000	0.000	0.000	0.000	0.000	0.000
157	A	195	GLY	0	-0.015	0.011	51.630	0.000	0.000	0.000	0.000	0.000	0.000
158	A	196	ASN	0	-0.121	-0.076	54.380	0.003	0.003	0.000	0.000	0.000	0.000
159	A	197	THR	0	-0.027	-0.016	48.136	0.000	0.000	0.000	0.000	0.000	0.000
160	A	198	THR	0	-0.051	-0.031	48.056	0.001	0.001	0.000	0.000	0.000	0.000
161	A	199	TYR	0	-0.034	-0.032	43.690	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	200	ASP	-1	-0.822	-0.899	43.587	-0.054	-0.054	0.000	0.000	0.000	0.000
163	A	201	TRP	0	0.010	-0.023	39.368	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	202	ALA	0	-0.027	-0.004	38.883	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	203	ASN	0	-0.080	-0.046	38.970	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	204	MET	0	-0.075	-0.016	36.504	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	205	LYS	1	0.837	0.914	32.142	0.092	0.092	0.000	0.000	0.000	0.000
168	A	206	ASP	-1	-0.783	-0.871	28.507	-0.114	-0.114	0.000	0.000	0.000	0.000
169	A	207	ASN	0	0.044	0.035	25.934	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	208	TYR	0	-0.018	-0.033	29.607	0.009	0.009	0.000	0.000	0.000	0.000
171	A	209	SER	0	-0.034	-0.037	27.725	0.001	0.001	0.000	0.000	0.000	0.000
172	A	210	GLY	0	0.020	0.015	30.027	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	211	ASN	0	-0.055	-0.031	30.822	0.003	0.003	0.000	0.000	0.000	0.000
174	A	212	TYR	0	0.022	-0.001	33.375	0.001	0.001	0.000	0.000	0.000	0.000
175	A	213	THR	0	-0.031	-0.026	36.184	0.004	0.004	0.000	0.000	0.000	0.000
176	A	214	GLU	-1	-0.869	-0.932	39.885	-0.064	-0.064	0.000	0.000	0.000	0.000
177	A	215	ALA	0	0.031	0.009	42.754	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	216	GLU	-1	-0.686	-0.803	36.276	-0.082	-0.082	0.000	0.000	0.000	0.000
179	A	217	ALA	0	-0.038	-0.001	39.189	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	218	ASN	0	0.047	0.006	40.121	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	219	ALA	0	0.006	0.043	40.514	0.001	0.001	0.000	0.000	0.000	0.000
182	A	220	VAL	0	0.059	0.020	36.338	0.001	0.001	0.000	0.000	0.000	0.000
183	A	221	ALA	0	-0.034	-0.014	39.658	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	222	THR	0	-0.039	-0.035	41.929	0.002	0.002	0.000	0.000	0.000	0.000
185	A	223	LEU	0	-0.009	0.009	38.960	0.002	0.002	0.000	0.000	0.000	0.000
186	A	224	MET	0	-0.019	0.010	35.767	0.000	0.000	0.000	0.000	0.000	0.000
187	A	225	LEU	0	-0.015	0.003	41.363	0.000	0.000	0.000	0.000	0.000	0.000
188	A	226	HIS	0	0.017	0.019	44.944	0.002	0.002	0.000	0.000	0.000	0.000
189	A	227	CYS	0	-0.022	-0.006	41.798	0.002	0.002	0.000	0.000	0.000	0.000
190	A	228	GLY	0	0.013	0.014	43.753	0.000	0.000	0.000	0.000	0.000	0.000
191	A	229	VAL	0	-0.024	-0.017	44.656	0.001	0.001	0.000	0.000	0.000	0.000
192	A	230	ALA	0	-0.015	-0.012	46.377	0.002	0.002	0.000	0.000	0.000	0.000
193	A	231	SER	0	-0.030	-0.024	44.212	0.001	0.001	0.000	0.000	0.000	0.000
194	A	232	GLU	-1	-0.845	-0.906	46.500	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	233	MET	0	-0.097	-0.016	41.752	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	234	GLN	0	0.011	0.007	46.310	0.003	0.003	0.000	0.000	0.000	0.000
197	A	235	TYR	0	0.015	-0.017	44.071	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	236	GLY	0	0.071	0.020	44.554	0.003	0.003	0.000	0.000	0.000	0.000
199	A	237	GLY	0	-0.024	-0.010	43.750	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	238	PRO	0	-0.011	-0.011	39.184	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	239	ASN	0	-0.037	-0.023	39.122	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	240	GLU	-1	-0.878	-0.924	41.004	-0.088	-0.088	0.000	0.000	0.000	0.000
203	A	241	GLY	0	0.009	0.011	40.445	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	242	SER	0	-0.053	-0.048	40.817	0.006	0.006	0.000	0.000	0.000	0.000
205	A	243	GLY	0	0.049	0.025	41.329	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	244	ALA	0	0.026	-0.004	42.671	0.004	0.004	0.000	0.000	0.000	0.000
207	A	245	TYR	0	0.023	0.026	42.963	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	246	MET	0	0.029	0.010	38.172	0.003	0.003	0.000	0.000	0.000	0.000
209	A	247	THR	0	0.008	0.002	43.466	0.002	0.002	0.000	0.000	0.000	0.000
210	A	248	ASP	-1	-0.865	-0.936	46.936	-0.058	-0.058	0.000	0.000	0.000	0.000
211	A	249	CYS	0	-0.063	-0.015	42.445	0.000	0.000	0.000	0.000	0.000	0.000
212	A	250	ALA	0	0.025	0.013	44.807	0.002	0.002	0.000	0.000	0.000	0.000
213	A	251	ALA	0	-0.014	-0.007	45.802	0.003	0.003	0.000	0.000	0.000	0.000
214	A	252	GLY	0	0.071	0.045	48.244	0.003	0.003	0.000	0.000	0.000	0.000
215	A	253	LEU	0	-0.017	-0.019	42.093	0.002	0.002	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.870	0.931	46.559	0.052	0.052	0.000	0.000	0.000	0.000
217	A	255	THR	0	-0.086	-0.046	49.521	0.003	0.003	0.000	0.000	0.000	0.000
218	A	256	TYR	0	-0.013	-0.001	49.454	0.003	0.003	0.000	0.000	0.000	0.000
219	A	257	PHE	0	-0.016	-0.019	45.032	0.000	0.000	0.000	0.000	0.000	0.000
220	A	258	GLY	0	0.024	0.027	47.988	0.001	0.001	0.000	0.000	0.000	0.000
221	A	259	PHE	0	-0.057	-0.036	42.399	0.002	0.002	0.000	0.000	0.000	0.000
222	A	260	THR	0	-0.047	-0.052	47.097	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	261	ASP	-1	-0.830	-0.878	45.552	-0.041	-0.041	0.000	0.000	0.000	0.000
224	A	262	ALA	0	-0.031	0.012	44.430	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	263	GLU	-1	-0.829	-0.902	44.161	-0.049	-0.049	0.000	0.000	0.000	0.000
226	A	264	TYR	0	-0.047	-0.013	42.790	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	265	ILE	0	-0.047	-0.013	40.046	0.004	0.004	0.000	0.000	0.000	0.000
228	A	266	THR	0	0.039	-0.010	41.394	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	267	ARG	1	0.798	0.863	32.271	0.107	0.107	0.000	0.000	0.000	0.000
230	A	268	ALA	0	-0.006	-0.003	39.698	0.002	0.002	0.000	0.000	0.000	0.000
231	A	269	ASN	0	-0.062	-0.026	42.135	0.002	0.002	0.000	0.000	0.000	0.000
232	A	270	TYR	0	-0.043	-0.021	39.926	0.005	0.005	0.000	0.000	0.000	0.000
233	A	271	THR	0	-0.010	-0.020	38.698	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	272	ASP	-1	-0.725	-0.834	33.811	-0.088	-0.088	0.000	0.000	0.000	0.000
235	A	273	GLU	-1	-0.866	-0.935	34.768	-0.068	-0.068	0.000	0.000	0.000	0.000
236	A	274	GLN	0	-0.004	0.008	35.818	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	275	TRP	0	0.024	0.001	34.146	0.004	0.004	0.000	0.000	0.000	0.000
238	A	276	MET	0	0.004	0.008	29.073	-0.004	-0.004	0.000	0.000	0.000	0.000
239	A	277	ASP	-1	-0.772	-0.870	33.272	-0.052	-0.052	0.000	0.000	0.000	0.000
240	A	278	ILE	0	-0.027	0.008	35.412	0.003	0.003	0.000	0.000	0.000	0.000
241	A	279	VAL	0	0.030	0.020	30.736	0.000	0.000	0.000	0.000	0.000	0.000
242	A	280	PHE	0	0.017	0.002	27.980	0.000	0.000	0.000	0.000	0.000	0.000
243	A	281	SER	0	-0.029	-0.012	32.290	0.004	0.004	0.000	0.000	0.000	0.000
244	A	282	GLU	-1	-0.793	-0.901	35.617	-0.056	-0.056	0.000	0.000	0.000	0.000
245	A	283	LEU	0	0.003	0.006	30.000	0.002	0.002	0.000	0.000	0.000	0.000
246	A	284	THR	0	-0.043	-0.024	32.066	0.003	0.003	0.000	0.000	0.000	0.000
247	A	285	LYS	1	0.838	0.932	32.987	0.049	0.049	0.000	0.000	0.000	0.000
248	A	286	GLY	0	0.005	0.014	32.825	0.003	0.003	0.000	0.000	0.000	0.000
249	A	287	HIS	1	0.767	0.853	33.911	0.057	0.057	0.000	0.000	0.000	0.000
250	A	288	PRO	0	0.036	0.027	31.785	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	289	LEU	0	-0.031	-0.013	32.911	0.006	0.006	0.000	0.000	0.000	0.000
252	A	290	ILE	0	0.032	0.023	33.765	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	291	TYR	0	-0.014	-0.020	33.287	0.008	0.008	0.000	0.000	0.000	0.000
254	A	292	GLY	0	0.002	-0.012	34.940	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	293	GLY	0	0.052	0.035	36.402	0.006	0.006	0.000	0.000	0.000	0.000
256	A	294	VAL	0	-0.041	-0.046	38.953	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	302	ASP	-1	-0.948	-0.983	38.716	-0.116	-0.116	0.000	0.000	0.000	0.000
258	A	303	ALA	0	-0.019	-0.007	40.088	0.004	0.004	0.000	0.000	0.000	0.000
259	A	304	GLY	0	0.014	0.013	39.123	0.001	0.001	0.000	0.000	0.000	0.000
260	A	305	HIS	1	0.778	0.889	33.994	0.113	0.113	0.000	0.000	0.000	0.000
261	A	306	ALA	0	-0.026	-0.026	34.416	0.008	0.008	0.000	0.000	0.000	0.000
262	A	307	PHE	0	-0.015	-0.001	30.082	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	308	VAL	0	0.007	0.003	30.592	0.011	0.011	0.000	0.000	0.000	0.000
264	A	309	ILE	0	-0.017	0.008	28.694	-0.013	-0.013	0.000	0.000	0.000	0.000
265	A	310	ASP	-1	-0.750	-0.881	26.445	-0.144	-0.144	0.000	0.000	0.000	0.000
266	A	311	GLY	0	0.098	0.047	26.017	0.004	0.004	0.000	0.000	0.000	0.000
267	A	312	TYR	0	-0.059	-0.027	24.858	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	313	ASN	0	0.064	0.036	19.272	0.026	0.026	0.000	0.000	0.000	0.000
269	A	314	LYS	1	0.877	0.901	20.511	0.053	0.053	0.000	0.000	0.000	0.000
270	A	315	ALA	0	-0.086	-0.040	20.304	0.013	0.013	0.000	0.000	0.000	0.000
271	A	316	GLY	0	0.036	0.007	22.330	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	317	LEU	0	-0.088	-0.019	19.429	0.000	0.000	0.000	0.000	0.000	0.000
273	A	318	VAL	0	0.021	0.000	23.472	0.012	0.012	0.000	0.000	0.000	0.000
274	A	319	SER	0	-0.042	-0.025	23.466	-0.031	-0.031	0.000	0.000	0.000	0.000
275	A	320	VAL	0	-0.013	-0.013	24.106	0.022	0.022	0.000	0.000	0.000	0.000
276	A	321	ASN	0	0.035	0.035	24.817	-0.016	-0.016	0.000	0.000	0.000	0.000
277	A	322	TRP	0	-0.025	-0.046	23.844	0.031	0.031	0.000	0.000	0.000	0.000
278	A	323	GLY	0	0.020	0.020	28.671	0.010	0.010	0.000	0.000	0.000	0.000
279	A	324	TRP	0	-0.057	-0.044	28.189	0.019	0.019	0.000	0.000	0.000	0.000
280	A	325	ASN	0	-0.022	-0.038	27.768	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	326	GLY	0	0.056	0.044	24.756	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	327	ASP	-1	-0.850	-0.880	23.183	-0.276	-0.276	0.000	0.000	0.000	0.000
283	A	328	VAL	0	-0.029	-0.033	20.703	0.014	0.014	0.000	0.000	0.000	0.000
284	A	329	ASP	-1	-0.753	-0.843	21.860	-0.218	-0.218	0.000	0.000	0.000	0.000
285	A	330	GLY	0	-0.003	0.011	19.888	-0.049	-0.049	0.000	0.000	0.000	0.000
286	A	331	TYR	0	-0.054	-0.030	19.235	0.048	0.048	0.000	0.000	0.000	0.000
287	A	332	TYR	0	-0.011	-0.028	20.474	-0.043	-0.043	0.000	0.000	0.000	0.000
288	A	333	LYS	1	0.882	0.940	22.525	0.184	0.184	0.000	0.000	0.000	0.000
289	A	334	ILE	0	0.060	0.024	24.941	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	335	ASP	-1	-0.750	-0.862	26.844	-0.128	-0.128	0.000	0.000	0.000	0.000
291	A	336	LEU	0	0.026	0.018	25.486	0.007	0.007	0.000	0.000	0.000	0.000
292	A	337	LEU	0	-0.048	-0.015	29.264	0.001	0.001	0.000	0.000	0.000	0.000
293	A	338	ASN	0	-0.005	-0.011	32.097	0.007	0.007	0.000	0.000	0.000	0.000
294	A	339	PRO	0	0.004	0.001	35.432	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	340	GLY	0	0.051	0.045	38.340	0.003	0.003	0.000	0.000	0.000	0.000
296	A	341	ASN	0	-0.025	-0.024	40.067	0.002	0.002	0.000	0.000	0.000	0.000
297	A	342	MET	0	0.011	-0.006	42.495	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	343	TYR	0	-0.049	-0.034	43.622	0.000	0.000	0.000	0.000	0.000	0.000
299	A	344	SER	0	-0.036	0.011	38.429	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	345	PHE	0	0.063	0.001	35.175	0.000	0.000	0.000	0.000	0.000	0.000
301	A	346	THR	0	-0.022	-0.011	33.614	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	347	ALA	0	-0.012	0.013	36.175	0.002	0.002	0.000	0.000	0.000	0.000
303	A	348	GLU	-1	-0.848	-0.858	37.646	-0.104	-0.104	0.000	0.000	0.000	0.000
304	A	349	GLN	0	-0.082	-0.062	33.785	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	350	ASP	-1	-0.816	-0.889	37.513	-0.075	-0.075	0.000	0.000	0.000	0.000
306	A	351	MET	0	-0.041	-0.017	36.065	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	352	VAL	0	-0.023	-0.014	38.694	0.006	0.006	0.000	0.000	0.000	0.000
308	A	353	ARG	1	0.832	0.903	39.002	0.053	0.053	0.000	0.000	0.000	0.000
309	A	354	GLY	0	0.034	0.013	40.530	0.002	0.002	0.000	0.000	0.000	0.000
310	A	355	VAL	0	-0.030	-0.010	39.708	0.003	0.003	0.000	0.000	0.000	0.000
311	A	356	TYR	0	-0.058	-0.062	39.480	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	357	GLY	0	0.003	0.011	41.023	0.002	0.002	0.000	0.000	0.000	0.000
313	A	358	LYS	1	0.899	0.949	43.161	0.041	0.041	0.000	0.000	0.000	0.000
314	A	359	PRO	0	0.011	0.010	45.741	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:ALA)