FMO DATABASE

FMODB ID: Z644N

Calculation Name: 3LET-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LET

Chain ID: A

ChEMBL ID:

UniProt ID: Q87P32

Base Structure: X-ray

Registration Date: 2023-09-20

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	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3891414.62254
FMO2-HF: Nuclear repulsion	3775627.581752
FMO2-HF: Total energy	-115787.040788
FMO2-MP2: Total energy	-116121.513774

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:86:GLY)

Summations of interaction energy for fragment #1(A:86:GLY)

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.
-4.155	-0.236	1.579	-2.077	-3.421	-0.006

Interaction energy analysis for fragmet #1(A:86:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / q_NPA : 0.004

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	88	ALA	0	0.022	0.005	3.601	-0.110	0.991	0.007	-0.476	-0.632	0.001
4	A	89	GLN	0	0.010	0.011	2.197	-1.189	0.355	0.998	-0.972	-1.571	-0.007
5	A	90	ARG	1	0.808	0.863	2.627	-2.843	-1.632	0.575	-0.624	-1.162	0.000
6	A	91	LEU	0	-0.038	-0.024	5.615	0.540	0.540	0.000	0.000	0.000	0.000
7	A	92	GLN	0	-0.059	-0.028	7.266	0.439	0.439	0.000	0.000	0.000	0.000
8	A	93	THR	0	-0.051	-0.003	7.915	0.098	0.098	0.000	0.000	0.000	0.000
9	A	94	SER	0	-0.002	-0.020	10.281	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	95	SER	0	-0.063	-0.052	13.480	0.023	0.023	0.000	0.000	0.000	0.000
11	A	96	SER	0	-0.024	-0.063	13.002	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	97	VAL	0	0.022	0.022	13.722	0.053	0.053	0.000	0.000	0.000	0.000
13	A	98	GLU	-1	-0.723	-0.826	11.206	-0.096	-0.096	0.000	0.000	0.000	0.000
14	A	99	HIS	0	-0.028	-0.013	8.152	0.099	0.099	0.000	0.000	0.000	0.000
15	A	100	GLY	0	0.044	0.006	9.438	0.191	0.191	0.000	0.000	0.000	0.000
16	A	101	GLN	0	-0.075	-0.028	11.689	0.149	0.149	0.000	0.000	0.000	0.000
17	A	102	MET	0	-0.035	-0.010	4.635	0.009	0.072	-0.001	-0.005	-0.056	0.000
18	A	103	LEU	0	-0.076	-0.039	6.831	0.547	0.547	0.000	0.000	0.000	0.000
19	A	104	PHE	0	-0.032	-0.035	8.329	0.098	0.098	0.000	0.000	0.000	0.000
20	A	105	LYS	1	0.824	0.929	7.236	-1.631	-1.631	0.000	0.000	0.000	0.000
21	A	106	ASP	-1	-0.776	-0.890	11.785	0.183	0.183	0.000	0.000	0.000	0.000
22	A	107	ALA	0	0.029	0.015	14.887	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	108	ASN	0	-0.098	-0.063	15.788	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	109	LEU	0	-0.029	0.014	14.598	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	110	LYS	1	0.888	0.921	17.181	-0.123	-0.123	0.000	0.000	0.000	0.000
26	A	111	THR	0	-0.016	-0.022	19.579	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	112	PRO	0	0.080	0.027	18.792	0.020	0.020	0.000	0.000	0.000	0.000
28	A	113	SER	0	0.059	0.021	19.867	0.003	0.003	0.000	0.000	0.000	0.000
29	A	114	ASP	-1	-0.800	-0.869	19.705	0.079	0.079	0.000	0.000	0.000	0.000
30	A	115	VAL	0	-0.020	-0.004	15.220	0.029	0.029	0.000	0.000	0.000	0.000
31	A	116	LEU	0	-0.015	-0.017	17.808	0.019	0.019	0.000	0.000	0.000	0.000
32	A	117	ASN	0	0.020	0.007	19.922	0.008	0.008	0.000	0.000	0.000	0.000
33	A	118	ALA	0	-0.035	-0.014	16.987	0.011	0.011	0.000	0.000	0.000	0.000
34	A	119	PHE	0	0.037	0.006	15.024	0.028	0.028	0.000	0.000	0.000	0.000
35	A	120	ALA	0	-0.012	-0.003	18.416	0.011	0.011	0.000	0.000	0.000	0.000
36	A	121	LYS	1	0.867	0.940	18.962	-0.146	-0.146	0.000	0.000	0.000	0.000
37	A	122	LEU	0	-0.036	0.009	14.084	0.030	0.030	0.000	0.000	0.000	0.000
38	A	123	ASP	-1	-0.765	-0.887	16.674	0.245	0.245	0.000	0.000	0.000	0.000
39	A	124	SER	0	0.016	-0.010	17.229	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	125	LYS	1	0.913	0.953	15.701	-0.306	-0.306	0.000	0.000	0.000	0.000
41	A	126	MET	0	-0.007	0.022	10.169	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	127	VAL	0	0.054	0.011	13.081	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	128	LYS	1	0.908	0.954	15.089	-0.142	-0.142	0.000	0.000	0.000	0.000
44	A	129	SER	0	-0.060	-0.036	11.667	0.000	0.000	0.000	0.000	0.000	0.000
45	A	130	HIS	0	-0.008	-0.005	7.431	0.189	0.189	0.000	0.000	0.000	0.000
46	A	131	ALA	0	0.020	0.022	10.907	-0.069	-0.069	0.000	0.000	0.000	0.000
47	A	132	ALA	0	0.024	0.006	11.498	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	133	GLU	-1	-0.691	-0.812	6.229	-0.495	-0.495	0.000	0.000	0.000	0.000
49	A	134	LEU	0	-0.028	-0.010	10.355	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	135	SER	0	0.029	0.006	12.906	0.009	0.009	0.000	0.000	0.000	0.000
51	A	136	GLN	0	0.015	0.008	10.663	-0.067	-0.067	0.000	0.000	0.000	0.000
52	A	137	LEU	0	-0.008	0.009	11.291	0.002	0.002	0.000	0.000	0.000	0.000
53	A	138	ALA	0	0.009	0.003	13.671	0.021	0.021	0.000	0.000	0.000	0.000
54	A	139	GLU	-1	-0.799	-0.876	17.065	-0.170	-0.170	0.000	0.000	0.000	0.000
55	A	140	ARG	1	0.849	0.927	10.643	0.447	0.447	0.000	0.000	0.000	0.000
56	A	141	ALA	0	0.023	0.012	17.112	0.010	0.010	0.000	0.000	0.000	0.000
57	A	142	MET	0	-0.033	-0.013	18.635	0.013	0.013	0.000	0.000	0.000	0.000
58	A	143	THR	0	-0.013	-0.016	20.565	0.005	0.005	0.000	0.000	0.000	0.000
59	A	144	GLU	-1	-0.816	-0.888	17.142	-0.138	-0.138	0.000	0.000	0.000	0.000
60	A	145	VAL	0	-0.007	-0.001	21.829	0.008	0.008	0.000	0.000	0.000	0.000
61	A	146	MET	0	-0.008	0.002	24.311	0.007	0.007	0.000	0.000	0.000	0.000
62	A	147	LEU	0	-0.008	-0.004	23.206	0.001	0.001	0.000	0.000	0.000	0.000
63	A	148	GLU	-1	-0.880	-0.925	25.583	-0.048	-0.048	0.000	0.000	0.000	0.000
64	A	149	THR	0	-0.040	-0.004	27.930	0.008	0.008	0.000	0.000	0.000	0.000
65	A	150	ASP	-1	-0.839	-0.918	30.709	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	151	SER	0	-0.014	-0.004	33.704	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	152	GLY	0	0.022	0.009	30.309	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	153	LYS	1	0.846	0.897	29.734	0.031	0.031	0.000	0.000	0.000	0.000
69	A	154	ASN	0	-0.058	-0.040	32.790	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	155	LEU	0	0.016	0.009	32.296	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	156	LYS	1	0.838	0.911	29.457	0.073	0.073	0.000	0.000	0.000	0.000
72	A	157	ALA	0	-0.058	-0.029	32.732	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	158	LEU	0	-0.051	-0.014	36.224	0.001	0.001	0.000	0.000	0.000	0.000
74	A	159	ILE	0	-0.008	-0.010	32.647	0.000	0.000	0.000	0.000	0.000	0.000
75	A	160	GLY	0	0.042	0.036	32.736	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	161	ASP	-1	-0.827	-0.924	27.271	-0.089	-0.089	0.000	0.000	0.000	0.000
77	A	162	ASP	-1	-0.886	-0.937	26.521	-0.138	-0.138	0.000	0.000	0.000	0.000
78	A	163	ALA	0	0.017	0.011	27.529	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	164	VAL	0	0.005	0.003	28.186	0.000	0.000	0.000	0.000	0.000	0.000
80	A	165	LYS	1	0.984	0.994	19.313	0.201	0.201	0.000	0.000	0.000	0.000
81	A	166	SER	0	-0.048	-0.026	25.017	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	167	LEU	0	0.006	-0.002	26.490	0.000	0.000	0.000	0.000	0.000	0.000
83	A	168	ALA	0	0.017	0.007	25.523	0.004	0.004	0.000	0.000	0.000	0.000
84	A	169	VAL	0	-0.016	-0.009	21.444	0.003	0.003	0.000	0.000	0.000	0.000
85	A	170	ARG	1	0.886	0.955	23.868	0.096	0.096	0.000	0.000	0.000	0.000
86	A	171	VAL	0	0.065	0.045	26.458	0.007	0.007	0.000	0.000	0.000	0.000
87	A	172	VAL	0	0.024	-0.003	21.790	0.010	0.010	0.000	0.000	0.000	0.000
88	A	173	LYS	1	0.742	0.855	19.585	0.172	0.172	0.000	0.000	0.000	0.000
89	A	174	ASP	-1	-0.880	-0.924	24.276	-0.063	-0.063	0.000	0.000	0.000	0.000
90	A	175	TYR	0	-0.015	-0.018	27.569	0.010	0.010	0.000	0.000	0.000	0.000
91	A	176	GLY	0	0.041	0.024	24.482	0.009	0.009	0.000	0.000	0.000	0.000
92	A	177	GLY	0	-0.033	-0.027	24.738	0.010	0.010	0.000	0.000	0.000	0.000
93	A	178	GLY	0	0.015	0.006	20.621	0.008	0.008	0.000	0.000	0.000	0.000
94	A	179	VAL	0	0.021	0.005	16.319	0.008	0.008	0.000	0.000	0.000	0.000
95	A	180	ALA	0	0.009	0.006	19.192	0.015	0.015	0.000	0.000	0.000	0.000
96	A	181	ALA	0	-0.007	0.000	22.386	0.009	0.009	0.000	0.000	0.000	0.000
97	A	182	ALA	0	0.033	0.023	19.695	0.004	0.004	0.000	0.000	0.000	0.000
98	A	183	GLN	0	-0.059	-0.031	19.724	0.000	0.000	0.000	0.000	0.000	0.000
99	A	184	LYS	1	0.923	0.960	21.987	-0.042	-0.042	0.000	0.000	0.000	0.000
100	A	185	ASN	0	-0.025	-0.024	25.749	0.001	0.001	0.000	0.000	0.000	0.000
101	A	186	PRO	0	0.089	0.051	23.483	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	187	GLU	-1	-0.885	-0.942	25.620	0.022	0.022	0.000	0.000	0.000	0.000
103	A	188	VAL	0	-0.034	-0.013	28.736	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	189	ARG	1	0.882	0.946	26.203	0.004	0.004	0.000	0.000	0.000	0.000
105	A	190	ILE	0	0.063	0.022	24.866	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	191	ASN	0	-0.018	-0.010	28.682	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	192	GLN	0	-0.020	-0.016	31.476	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	193	MET	0	0.008	0.001	25.442	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	194	GLN	0	0.006	0.005	31.099	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	195	ALA	0	0.051	0.034	33.136	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	196	VAL	0	-0.051	-0.019	32.713	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	197	PHE	0	0.005	-0.011	28.272	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	198	ASP	-1	-0.857	-0.933	34.343	-0.027	-0.027	0.000	0.000	0.000	0.000
114	A	199	MET	0	-0.074	-0.029	37.779	0.001	0.001	0.000	0.000	0.000	0.000
115	A	200	GLU	-1	-0.750	-0.853	35.231	-0.051	-0.051	0.000	0.000	0.000	0.000
116	A	201	VAL	0	-0.004	-0.017	36.490	0.000	0.000	0.000	0.000	0.000	0.000
117	A	202	MET	0	-0.054	-0.032	38.976	0.001	0.001	0.000	0.000	0.000	0.000
118	A	203	HIS	0	-0.032	-0.010	40.242	0.002	0.002	0.000	0.000	0.000	0.000
119	A	204	LEU	0	-0.008	-0.002	37.028	0.000	0.000	0.000	0.000	0.000	0.000
120	A	205	LYS	1	0.950	0.974	40.494	0.034	0.034	0.000	0.000	0.000	0.000
121	A	206	ALA	0	-0.080	-0.032	44.020	0.002	0.002	0.000	0.000	0.000	0.000
122	A	207	ALA	0	0.022	0.018	44.676	0.001	0.001	0.000	0.000	0.000	0.000
123	A	208	GLN	0	-0.025	-0.029	43.000	0.001	0.001	0.000	0.000	0.000	0.000
124	A	209	ARG	1	0.901	0.950	46.276	0.027	0.027	0.000	0.000	0.000	0.000
125	A	210	HIS	0	-0.063	-0.016	49.462	0.002	0.002	0.000	0.000	0.000	0.000
126	A	211	ILE	0	-0.016	-0.006	46.551	0.000	0.000	0.000	0.000	0.000	0.000
127	A	212	GLU	-1	-0.856	-0.920	45.245	-0.038	-0.038	0.000	0.000	0.000	0.000
128	A	213	GLY	0	0.010	0.012	49.910	0.001	0.001	0.000	0.000	0.000	0.000
129	A	214	LEU	0	-0.037	-0.021	52.355	0.001	0.001	0.000	0.000	0.000	0.000
130	A	215	ALA	0	-0.029	-0.012	52.426	0.001	0.001	0.000	0.000	0.000	0.000
131	A	216	SER	0	-0.063	-0.020	54.502	0.001	0.001	0.000	0.000	0.000	0.000
132	A	217	THR	0	-0.035	-0.009	57.316	0.002	0.002	0.000	0.000	0.000	0.000
133	A	218	ASP	-1	-0.796	-0.887	59.505	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	219	LEU	0	-0.038	-0.021	56.358	0.000	0.000	0.000	0.000	0.000	0.000
135	A	220	ASN	0	-0.002	-0.015	60.994	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	221	GLN	0	-0.071	-0.037	64.361	0.001	0.001	0.000	0.000	0.000	0.000
137	A	222	GLY	0	-0.002	-0.008	64.916	0.000	0.000	0.000	0.000	0.000	0.000
138	A	223	VAL	0	0.057	0.013	62.097	0.000	0.000	0.000	0.000	0.000	0.000
139	A	224	TYR	0	-0.026	-0.008	57.258	0.000	0.000	0.000	0.000	0.000	0.000
140	A	225	ALA	0	0.001	0.009	61.694	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	226	GLU	-1	-0.880	-0.921	64.456	-0.020	-0.020	0.000	0.000	0.000	0.000
142	A	227	GLY	0	0.039	0.020	63.956	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	228	LEU	0	-0.049	-0.034	62.119	0.001	0.001	0.000	0.000	0.000	0.000
144	A	229	PRO	0	0.016	0.000	66.193	0.000	0.000	0.000	0.000	0.000	0.000
145	A	230	GLU	-1	-0.718	-0.849	67.680	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	231	ASP	-1	-0.900	-0.946	67.985	-0.020	-0.020	0.000	0.000	0.000	0.000
147	A	232	ALA	0	-0.089	-0.036	65.919	0.000	0.000	0.000	0.000	0.000	0.000
148	A	233	PHE	0	-0.055	-0.037	62.699	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	234	ASN	0	-0.053	-0.030	64.412	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	235	LYS	1	0.991	0.994	66.779	0.022	0.022	0.000	0.000	0.000	0.000
151	A	236	ALA	0	-0.060	-0.042	67.884	0.001	0.001	0.000	0.000	0.000	0.000
152	A	237	GLY	0	0.059	0.048	69.490	0.000	0.000	0.000	0.000	0.000	0.000
153	A	238	VAL	0	-0.049	-0.013	65.430	0.000	0.000	0.000	0.000	0.000	0.000
154	A	239	THR	0	0.049	0.006	68.729	0.000	0.000	0.000	0.000	0.000	0.000
155	A	240	ASN	0	0.031	0.024	63.930	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	241	ASN	0	0.110	0.038	62.762	0.000	0.000	0.000	0.000	0.000	0.000
157	A	242	VAL	0	0.031	0.018	58.459	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	243	GLU	-1	-0.899	-0.947	60.219	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	244	ARG	1	0.771	0.870	62.258	0.025	0.025	0.000	0.000	0.000	0.000
160	A	245	ALA	0	0.021	0.015	58.293	0.000	0.000	0.000	0.000	0.000	0.000
161	A	246	ALA	0	0.015	-0.002	57.491	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	247	ALA	0	-0.009	-0.003	58.395	0.000	0.000	0.000	0.000	0.000	0.000
163	A	248	TRP	0	0.014	0.012	56.014	0.000	0.000	0.000	0.000	0.000	0.000
164	A	249	ILE	0	0.006	-0.004	53.336	0.000	0.000	0.000	0.000	0.000	0.000
165	A	250	ILE	0	-0.023	-0.012	55.896	0.000	0.000	0.000	0.000	0.000	0.000
166	A	251	ASN	0	-0.035	-0.016	57.182	0.000	0.000	0.000	0.000	0.000	0.000
167	A	252	ALA	0	-0.005	0.008	56.167	0.000	0.000	0.000	0.000	0.000	0.000
168	A	253	SER	0	-0.072	-0.035	52.692	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	254	ASN	0	-0.041	-0.018	54.334	0.000	0.000	0.000	0.000	0.000	0.000
170	A	255	SER	0	-0.008	-0.022	53.486	0.000	0.000	0.000	0.000	0.000	0.000
171	A	256	LYS	1	0.878	0.923	55.164	0.029	0.029	0.000	0.000	0.000	0.000
172	A	257	GLY	0	0.013	0.008	55.370	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	258	ASN	0	0.089	0.034	50.381	0.000	0.000	0.000	0.000	0.000	0.000
174	A	259	ASP	-1	-0.792	-0.821	50.374	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	260	ALA	0	0.039	0.017	52.398	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	261	GLU	-1	-0.892	-0.956	55.046	-0.034	-0.034	0.000	0.000	0.000	0.000
177	A	262	ASN	0	-0.047	-0.019	47.597	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	263	ILE	0	0.012	0.010	51.510	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	264	THR	0	0.001	-0.012	52.755	0.000	0.000	0.000	0.000	0.000	0.000
180	A	265	SER	0	-0.055	-0.037	52.346	0.000	0.000	0.000	0.000	0.000	0.000
181	A	266	LEU	0	-0.011	0.001	47.213	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	267	LEU	0	0.013	0.019	51.043	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	268	LYS	1	0.846	0.907	53.592	0.033	0.033	0.000	0.000	0.000	0.000
184	A	269	GLU	-1	-0.810	-0.858	47.817	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	270	TYR	0	0.030	-0.012	44.065	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	271	ALA	0	-0.027	0.005	51.002	0.000	0.000	0.000	0.000	0.000	0.000
187	A	272	THR	0	-0.050	-0.032	53.805	0.000	0.000	0.000	0.000	0.000	0.000
188	A	273	ASN	0	-0.001	0.015	48.038	0.000	0.000	0.000	0.000	0.000	0.000
189	A	274	GLY	0	0.014	0.012	49.486	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	275	LYS	1	0.820	0.920	41.408	0.067	0.067	0.000	0.000	0.000	0.000
191	A	276	ASP	-1	-0.841	-0.917	44.092	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	277	LEU	0	0.036	0.009	44.413	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	278	LEU	0	-0.018	0.003	44.415	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	279	ASN	0	0.032	0.008	39.016	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	280	MET	0	0.024	0.013	37.043	0.002	0.002	0.000	0.000	0.000	0.000
196	A	281	ASP	-1	-0.906	-0.956	34.184	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	282	ASN	0	-0.008	-0.016	37.228	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	283	LEU	0	-0.033	-0.011	40.765	0.002	0.002	0.000	0.000	0.000	0.000
199	A	284	LYS	1	0.838	0.896	33.142	0.094	0.094	0.000	0.000	0.000	0.000
200	A	285	GLU	-1	-0.887	-0.940	38.428	-0.075	-0.075	0.000	0.000	0.000	0.000
201	A	286	LEU	0	-0.041	-0.017	40.064	0.002	0.002	0.000	0.000	0.000	0.000
202	A	287	HIS	0	0.008	-0.023	39.789	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	288	ALA	0	-0.019	-0.007	38.713	0.002	0.002	0.000	0.000	0.000	0.000
204	A	289	ARG	1	0.800	0.863	40.667	0.057	0.057	0.000	0.000	0.000	0.000
205	A	290	LEU	0	0.001	0.008	43.831	0.003	0.003	0.000	0.000	0.000	0.000
206	A	291	VAL	0	-0.065	-0.037	43.177	0.004	0.004	0.000	0.000	0.000	0.000
207	A	292	PRO	0	0.017	0.013	41.985	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	293	ASN	0	-0.088	-0.052	39.148	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	294	VAL	0	0.043	0.048	38.664	0.002	0.002	0.000	0.000	0.000	0.000
210	A	295	GLU	-1	-0.903	-0.944	36.895	-0.066	-0.066	0.000	0.000	0.000	0.000
211	A	296	ARG	1	0.939	0.960	30.107	0.103	0.103	0.000	0.000	0.000	0.000
212	A	297	ASP	-1	-0.908	-0.943	31.993	-0.082	-0.082	0.000	0.000	0.000	0.000
213	A	298	TYR	0	-0.135	-0.081	30.478	0.001	0.001	0.000	0.000	0.000	0.000
214	A	299	ARG	1	0.896	0.950	32.545	0.056	0.056	0.000	0.000	0.000	0.000
215	A	300	GLY	0	0.033	0.013	33.461	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	301	PRO	0	0.026	0.002	33.282	0.003	0.003	0.000	0.000	0.000	0.000
217	A	302	ASN	0	-0.008	0.017	36.301	0.004	0.004	0.000	0.000	0.000	0.000
218	A	303	ILE	0	0.042	0.009	35.929	0.001	0.001	0.000	0.000	0.000	0.000
219	A	304	SER	0	-0.037	-0.026	39.754	0.002	0.002	0.000	0.000	0.000	0.000
220	A	305	GLY	0	0.004	0.010	42.545	0.002	0.002	0.000	0.000	0.000	0.000
221	A	306	GLY	0	-0.050	-0.016	44.144	0.000	0.000	0.000	0.000	0.000	0.000
222	A	307	THR	0	0.027	-0.008	43.922	0.000	0.000	0.000	0.000	0.000	0.000
223	A	308	LEU	0	-0.053	-0.020	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	309	PRO	0	0.039	0.035	39.594	0.000	0.000	0.000	0.000	0.000	0.000
225	A	310	SER	0	-0.001	-0.017	34.438	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	311	SER	0	-0.002	-0.016	33.916	0.000	0.000	0.000	0.000	0.000	0.000
227	A	312	ILE	0	-0.006	-0.007	29.291	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	313	GLY	0	0.017	0.015	33.595	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	314	GLY	0	0.044	0.012	35.873	0.001	0.001	0.000	0.000	0.000	0.000
230	A	315	GLU	-1	-0.848	-0.892	33.713	-0.087	-0.087	0.000	0.000	0.000	0.000
231	A	316	GLY	0	-0.012	-0.018	35.408	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	317	MET	0	0.004	0.010	36.055	0.001	0.001	0.000	0.000	0.000	0.000
233	A	318	LEU	0	-0.011	0.009	39.574	0.002	0.002	0.000	0.000	0.000	0.000
234	A	319	LYS	1	0.854	0.907	33.668	0.085	0.085	0.000	0.000	0.000	0.000
235	A	320	GLN	0	0.040	0.023	38.082	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	321	HIS	0	-0.027	-0.013	39.644	0.002	0.002	0.000	0.000	0.000	0.000
237	A	322	ILE	0	-0.028	-0.025	41.107	0.002	0.002	0.000	0.000	0.000	0.000
238	A	323	GLU	-1	-0.801	-0.889	37.326	-0.075	-0.075	0.000	0.000	0.000	0.000
239	A	324	GLY	0	0.030	0.025	41.461	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	325	PHE	0	-0.001	0.006	42.228	0.002	0.002	0.000	0.000	0.000	0.000
241	A	326	LEU	0	0.001	-0.020	45.287	0.002	0.002	0.000	0.000	0.000	0.000
242	A	327	LYS	1	0.788	0.905	42.167	0.058	0.058	0.000	0.000	0.000	0.000
243	A	328	GLU	-1	-0.939	-0.963	43.789	-0.043	-0.043	0.000	0.000	0.000	0.000
244	A	329	ASN	0	-0.113	-0.047	47.379	0.004	0.004	0.000	0.000	0.000	0.000
245	A	330	PRO	0	-0.013	0.005	50.458	0.000	0.000	0.000	0.000	0.000	0.000
246	A	331	VAL	0	-0.018	-0.003	51.967	0.002	0.002	0.000	0.000	0.000	0.000
247	A	332	ALA	0	0.010	0.002	54.354	0.000	0.000	0.000	0.000	0.000	0.000
248	A	333	ASP	-1	-0.852	-0.933	56.003	-0.034	-0.034	0.000	0.000	0.000	0.000
249	A	334	LYS	1	0.857	0.922	57.154	0.024	0.024	0.000	0.000	0.000	0.000
250	A	335	ASP	-1	-0.895	-0.964	56.926	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	336	LEU	0	0.007	0.015	50.052	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	337	GLY	0	0.063	0.014	52.470	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	338	LYS	1	0.870	0.943	53.092	0.026	0.026	0.000	0.000	0.000	0.000
254	A	339	HIS	0	0.065	0.031	50.632	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	340	LEU	0	-0.010	0.002	47.211	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	341	PHE	0	-0.038	-0.018	48.503	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	342	ALA	0	0.002	-0.009	49.877	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	343	GLY	0	0.030	0.026	46.698	0.000	0.000	0.000	0.000	0.000	0.000
259	A	344	VAL	0	-0.014	-0.017	44.709	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	345	ILE	0	-0.045	-0.025	45.131	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	346	GLY	0	0.019	0.006	46.883	0.000	0.000	0.000	0.000	0.000	0.000
262	A	347	TYR	0	-0.010	-0.013	42.142	0.001	0.001	0.000	0.000	0.000	0.000
263	A	348	HIS	0	-0.070	-0.031	42.020	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	349	GLY	0	0.015	0.009	40.359	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	350	PHE	0	0.009	-0.009	39.236	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	351	THR	0	-0.037	-0.032	36.049	0.002	0.002	0.000	0.000	0.000	0.000
267	A	352	ASP	-1	-0.816	-0.902	39.297	-0.043	-0.043	0.000	0.000	0.000	0.000
268	A	353	GLY	0	-0.023	-0.015	42.589	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	354	ASN	0	0.027	-0.006	42.695	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	355	GLY	0	0.033	0.024	46.013	0.001	0.001	0.000	0.000	0.000	0.000
271	A	356	ARG	1	0.819	0.868	47.946	0.042	0.042	0.000	0.000	0.000	0.000
272	A	357	MET	0	0.036	0.033	43.580	0.001	0.001	0.000	0.000	0.000	0.000
273	A	358	GLY	0	0.020	0.026	47.597	0.000	0.000	0.000	0.000	0.000	0.000
274	A	359	ARG	1	0.789	0.850	49.635	0.033	0.033	0.000	0.000	0.000	0.000
275	A	360	MET	0	0.011	0.022	49.364	0.001	0.001	0.000	0.000	0.000	0.000
276	A	361	LEU	0	-0.003	-0.019	45.862	0.000	0.000	0.000	0.000	0.000	0.000
277	A	362	TYR	0	-0.056	-0.024	50.453	0.000	0.000	0.000	0.000	0.000	0.000
278	A	363	ALA	0	0.025	0.002	53.773	0.001	0.001	0.000	0.000	0.000	0.000
279	A	364	ILE	0	-0.012	-0.009	49.902	0.001	0.001	0.000	0.000	0.000	0.000
280	A	365	ALA	0	-0.015	-0.001	52.684	0.000	0.000	0.000	0.000	0.000	0.000
281	A	366	GLU	-1	-0.791	-0.883	54.291	-0.028	-0.028	0.000	0.000	0.000	0.000
282	A	367	LEU	0	-0.051	-0.024	56.674	0.001	0.001	0.000	0.000	0.000	0.000
283	A	368	ARG	1	0.783	0.880	49.277	0.045	0.045	0.000	0.000	0.000	0.000
284	A	369	ASN	0	-0.043	-0.012	56.966	0.000	0.000	0.000	0.000	0.000	0.000
285	A	370	ASP	-1	-0.970	-0.969	59.553	-0.026	-0.026	0.000	0.000	0.000	0.000
286	A	371	SER	0	-0.077	-0.032	61.186	0.001	0.001	0.000	0.000	0.000	0.000
287	A	372	PHE	0	0.017	-0.020	58.973	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	373	ASN	0	-0.066	-0.027	61.782	0.002	0.002	0.000	0.000	0.000	0.000
289	A	374	PRO	0	0.004	0.022	61.184	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	375	LEU	0	0.025	0.013	56.773	0.001	0.001	0.000	0.000	0.000	0.000
291	A	376	ALA	0	-0.005	0.013	60.990	0.000	0.000	0.000	0.000	0.000	0.000
292	A	377	MET	0	0.035	-0.004	59.589	0.000	0.000	0.000	0.000	0.000	0.000
293	A	378	ASN	0	-0.054	-0.038	59.690	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	379	ALA	0	0.038	0.040	60.451	0.000	0.000	0.000	0.000	0.000	0.000
295	A	380	GLU	-1	-0.773	-0.864	56.004	-0.031	-0.031	0.000	0.000	0.000	0.000
296	A	381	ASN	0	-0.043	-0.041	55.508	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	382	SER	0	-0.045	-0.024	55.871	0.000	0.000	0.000	0.000	0.000	0.000
298	A	383	LEU	0	-0.007	0.005	54.062	0.000	0.000	0.000	0.000	0.000	0.000
299	A	384	HIS	0	0.013	0.016	50.568	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	385	GLY	0	0.027	0.024	50.840	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	386	ILE	0	-0.054	-0.021	47.841	0.001	0.001	0.000	0.000	0.000	0.000
302	A	387	LYS	1	0.931	0.966	51.564	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:86:GLY)