FMO DATABASE

FMODB ID: 6N11Z

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	302
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3888854.870037
FMO2-HF: Nuclear repulsion	3773068.821118
FMO2-HF: Total energy	-115786.048919
FMO2-MP2: Total energy	-116120.522563

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.
-4.185	-0.193	1.727	-2.171	-3.547	-0.007

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 : 0.040 / 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	-0.004	-0.005	3.616	-0.121	0.956	0.007	-0.460	-0.624	0.001
4	A	89	GLN	0	0.013	0.009	2.115	-1.756	-0.157	1.245	-1.113	-1.731	-0.007
5	A	90	ARG	1	0.815	0.874	2.631	-2.251	-1.001	0.476	-0.592	-1.134	-0.001
6	A	91	LEU	0	-0.036	-0.026	5.496	0.704	0.704	0.000	0.000	0.000	0.000
7	A	92	GLN	0	-0.045	-0.011	7.511	0.372	0.372	0.000	0.000	0.000	0.000
8	A	93	THR	0	-0.035	0.000	7.742	0.222	0.222	0.000	0.000	0.000	0.000
9	A	94	SER	0	0.033	0.015	10.193	0.011	0.011	0.000	0.000	0.000	0.000
10	A	95	SER	0	-0.065	-0.050	13.296	0.041	0.041	0.000	0.000	0.000	0.000
11	A	96	SER	0	-0.051	-0.076	12.873	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	97	VAL	0	0.040	0.031	13.573	0.046	0.046	0.000	0.000	0.000	0.000
13	A	98	GLU	-1	-0.814	-0.893	10.836	-0.138	-0.138	0.000	0.000	0.000	0.000
14	A	99	HIS	0	-0.028	-0.033	8.235	0.044	0.044	0.000	0.000	0.000	0.000
15	A	100	GLY	0	0.033	0.005	9.281	0.172	0.172	0.000	0.000	0.000	0.000
16	A	101	GLN	0	-0.062	-0.030	11.601	0.146	0.146	0.000	0.000	0.000	0.000
17	A	102	MET	0	-0.056	-0.025	4.540	0.007	0.073	-0.001	-0.006	-0.058	0.000
18	A	103	LEU	0	-0.096	-0.045	6.652	0.562	0.562	0.000	0.000	0.000	0.000
19	A	104	PHE	0	-0.057	-0.047	8.323	0.117	0.117	0.000	0.000	0.000	0.000
20	A	105	LYS	1	0.886	0.959	7.832	-1.646	-1.646	0.000	0.000	0.000	0.000
21	A	106	ASP	-1	-0.811	-0.909	11.785	0.181	0.181	0.000	0.000	0.000	0.000
22	A	107	ALA	0	0.021	0.005	14.877	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	108	ASN	0	-0.056	-0.057	15.658	-0.074	-0.074	0.000	0.000	0.000	0.000
24	A	109	LEU	0	-0.014	0.025	14.371	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	110	LYS	1	0.885	0.954	17.037	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	111	THR	0	0.035	0.030	19.436	-0.026	-0.026	0.000	0.000	0.000	0.000
27	A	112	PRO	0	0.090	0.034	18.639	0.020	0.020	0.000	0.000	0.000	0.000
28	A	113	SER	0	0.046	0.015	19.717	0.004	0.004	0.000	0.000	0.000	0.000
29	A	114	ASP	-1	-0.859	-0.928	19.769	0.061	0.061	0.000	0.000	0.000	0.000
30	A	115	VAL	0	-0.024	-0.010	15.314	0.031	0.031	0.000	0.000	0.000	0.000
31	A	116	LEU	0	-0.025	-0.019	17.766	0.022	0.022	0.000	0.000	0.000	0.000
32	A	117	ASN	0	0.018	0.005	19.916	0.009	0.009	0.000	0.000	0.000	0.000
33	A	118	ALA	0	-0.034	-0.012	16.992	0.015	0.015	0.000	0.000	0.000	0.000
34	A	119	PHE	0	0.026	-0.001	14.902	0.032	0.032	0.000	0.000	0.000	0.000
35	A	120	ALA	0	-0.012	-0.003	18.411	0.015	0.015	0.000	0.000	0.000	0.000
36	A	121	LYS	1	0.872	0.940	19.008	-0.138	-0.138	0.000	0.000	0.000	0.000
37	A	122	LEU	0	-0.028	0.014	14.307	0.035	0.035	0.000	0.000	0.000	0.000
38	A	123	ASP	-1	-0.782	-0.903	16.583	0.278	0.278	0.000	0.000	0.000	0.000
39	A	124	SER	0	0.011	-0.014	17.226	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	125	LYS	1	0.929	0.968	15.489	-0.350	-0.350	0.000	0.000	0.000	0.000
41	A	126	MET	0	-0.012	0.009	10.406	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	127	VAL	0	0.060	0.013	13.078	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	128	LYS	1	0.908	0.952	15.087	-0.160	-0.160	0.000	0.000	0.000	0.000
44	A	129	SER	0	-0.077	-0.032	11.859	0.006	0.006	0.000	0.000	0.000	0.000
45	A	130	HIS	0	0.016	0.007	7.266	0.215	0.215	0.000	0.000	0.000	0.000
46	A	131	ALA	0	0.017	0.022	10.905	-0.084	-0.084	0.000	0.000	0.000	0.000
47	A	132	ALA	0	0.013	0.002	11.479	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	133	GLU	-1	-0.686	-0.810	6.337	-0.654	-0.654	0.000	0.000	0.000	0.000
49	A	134	LEU	0	-0.022	-0.007	10.353	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	135	SER	0	-0.006	-0.007	12.902	0.000	0.000	0.000	0.000	0.000	0.000
51	A	136	GLN	0	0.071	0.034	10.502	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	137	LEU	0	-0.016	0.004	11.326	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	138	ALA	0	0.011	0.004	13.671	0.023	0.023	0.000	0.000	0.000	0.000
54	A	139	GLU	-1	-0.855	-0.923	17.074	-0.212	-0.212	0.000	0.000	0.000	0.000
55	A	140	ARG	1	0.861	0.942	10.816	0.549	0.549	0.000	0.000	0.000	0.000
56	A	141	ALA	0	0.028	0.018	17.093	0.012	0.012	0.000	0.000	0.000	0.000
57	A	142	MET	0	-0.023	-0.013	18.493	0.019	0.019	0.000	0.000	0.000	0.000
58	A	143	THR	0	-0.012	-0.009	20.398	0.009	0.009	0.000	0.000	0.000	0.000
59	A	144	GLU	-1	-0.790	-0.873	17.138	-0.193	-0.193	0.000	0.000	0.000	0.000
60	A	145	VAL	0	-0.018	-0.008	21.698	0.011	0.011	0.000	0.000	0.000	0.000
61	A	146	MET	0	-0.007	0.002	24.171	0.010	0.010	0.000	0.000	0.000	0.000
62	A	147	LEU	0	-0.019	-0.011	23.060	0.003	0.003	0.000	0.000	0.000	0.000
63	A	148	GLU	-1	-0.954	-0.965	25.080	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	149	THR	0	-0.081	-0.034	27.799	0.010	0.010	0.000	0.000	0.000	0.000
65	A	150	ASP	-1	-0.870	-0.934	30.573	-0.040	-0.040	0.000	0.000	0.000	0.000
66	A	151	SER	0	-0.016	-0.009	33.450	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	152	GLY	0	0.024	0.010	30.185	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	153	LYS	1	0.968	0.974	30.393	0.048	0.048	0.000	0.000	0.000	0.000
69	A	154	ASN	0	-0.030	-0.016	32.670	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	155	LEU	0	0.012	0.004	32.336	0.000	0.000	0.000	0.000	0.000	0.000
71	A	156	LYS	1	0.882	0.954	29.657	0.092	0.092	0.000	0.000	0.000	0.000
72	A	157	ALA	0	-0.074	-0.037	32.628	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	158	LEU	0	-0.054	-0.019	36.121	0.002	0.002	0.000	0.000	0.000	0.000
74	A	159	ILE	0	-0.008	-0.006	32.462	0.000	0.000	0.000	0.000	0.000	0.000
75	A	160	GLY	0	0.025	0.024	32.650	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	161	ASP	-1	-0.833	-0.939	27.161	-0.117	-0.117	0.000	0.000	0.000	0.000
77	A	162	ASP	-1	-0.899	-0.946	26.675	-0.164	-0.164	0.000	0.000	0.000	0.000
78	A	163	ALA	0	0.011	0.010	27.450	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	164	VAL	0	0.008	0.005	28.031	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	165	LYS	1	0.994	0.999	18.987	0.252	0.252	0.000	0.000	0.000	0.000
81	A	166	SER	0	-0.050	-0.030	24.921	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	167	LEU	0	0.001	-0.006	26.405	0.000	0.000	0.000	0.000	0.000	0.000
83	A	168	ALA	0	0.021	0.004	25.384	0.005	0.005	0.000	0.000	0.000	0.000
84	A	169	VAL	0	-0.017	-0.003	21.503	0.003	0.003	0.000	0.000	0.000	0.000
85	A	170	ARG	1	0.897	0.952	23.868	0.123	0.123	0.000	0.000	0.000	0.000
86	A	171	VAL	0	0.070	0.045	26.458	0.008	0.008	0.000	0.000	0.000	0.000
87	A	172	VAL	0	0.026	0.001	21.759	0.011	0.011	0.000	0.000	0.000	0.000
88	A	173	LYS	1	0.790	0.896	19.666	0.201	0.201	0.000	0.000	0.000	0.000
89	A	174	ASP	-1	-0.907	-0.936	24.276	-0.075	-0.075	0.000	0.000	0.000	0.000
90	A	175	TYR	0	-0.038	-0.032	27.599	0.010	0.010	0.000	0.000	0.000	0.000
91	A	176	GLY	0	0.030	0.008	24.479	0.010	0.010	0.000	0.000	0.000	0.000
92	A	177	GLY	0	-0.032	-0.031	24.735	0.010	0.010	0.000	0.000	0.000	0.000
93	A	178	GLY	0	0.009	0.005	20.618	0.010	0.010	0.000	0.000	0.000	0.000
94	A	179	VAL	0	0.019	0.005	16.268	0.007	0.007	0.000	0.000	0.000	0.000
95	A	180	ALA	0	0.011	0.009	19.189	0.016	0.016	0.000	0.000	0.000	0.000
96	A	181	ALA	0	-0.014	-0.002	22.383	0.010	0.010	0.000	0.000	0.000	0.000
97	A	182	ALA	0	0.040	0.026	19.699	0.004	0.004	0.000	0.000	0.000	0.000
98	A	183	GLN	0	-0.055	-0.031	19.796	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	184	LYS	1	0.923	0.957	21.982	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	185	ASN	0	-0.027	-0.026	25.744	0.001	0.001	0.000	0.000	0.000	0.000
101	A	186	PRO	0	0.112	0.063	23.529	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	187	GLU	-1	-0.899	-0.948	25.616	0.009	0.009	0.000	0.000	0.000	0.000
103	A	188	VAL	0	-0.040	-0.011	28.731	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	189	ARG	1	0.868	0.943	26.208	0.016	0.016	0.000	0.000	0.000	0.000
105	A	190	ILE	0	0.060	0.023	24.894	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	191	ASN	0	-0.013	-0.010	28.678	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	192	GLN	0	-0.021	-0.020	31.507	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	193	MET	0	0.008	0.001	25.527	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	194	GLN	0	0.010	0.012	31.099	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	195	ALA	0	0.053	0.037	33.123	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	196	VAL	0	-0.039	-0.016	32.727	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	197	PHE	0	0.003	-0.010	28.333	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	198	ASP	-1	-0.870	-0.935	34.310	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	199	MET	0	-0.080	-0.037	37.691	0.002	0.002	0.000	0.000	0.000	0.000
115	A	200	GLU	-1	-0.747	-0.858	35.179	-0.064	-0.064	0.000	0.000	0.000	0.000
116	A	201	VAL	0	-0.011	-0.015	36.378	0.000	0.000	0.000	0.000	0.000	0.000
117	A	202	MET	0	-0.062	-0.035	38.861	0.002	0.002	0.000	0.000	0.000	0.000
118	A	203	HIS	0	-0.022	-0.006	40.584	0.002	0.002	0.000	0.000	0.000	0.000
119	A	204	LEU	0	0.006	0.007	37.011	0.000	0.000	0.000	0.000	0.000	0.000
120	A	205	LYS	1	0.980	0.983	41.017	0.045	0.045	0.000	0.000	0.000	0.000
121	A	206	ALA	0	-0.078	-0.026	43.913	0.002	0.002	0.000	0.000	0.000	0.000
122	A	207	ALA	0	0.024	0.017	44.607	0.001	0.001	0.000	0.000	0.000	0.000
123	A	208	GLN	0	-0.013	-0.012	43.022	0.002	0.002	0.000	0.000	0.000	0.000
124	A	209	ARG	1	0.901	0.945	46.180	0.036	0.036	0.000	0.000	0.000	0.000
125	A	210	HIS	0	-0.055	-0.009	49.360	0.002	0.002	0.000	0.000	0.000	0.000
126	A	211	ILE	0	-0.015	-0.003	46.508	0.001	0.001	0.000	0.000	0.000	0.000
127	A	212	GLU	-1	-0.881	-0.946	45.257	-0.048	-0.048	0.000	0.000	0.000	0.000
128	A	213	GLY	0	0.007	0.012	49.822	0.001	0.001	0.000	0.000	0.000	0.000
129	A	214	LEU	0	-0.038	-0.021	52.204	0.002	0.002	0.000	0.000	0.000	0.000
130	A	215	ALA	0	-0.036	-0.011	52.359	0.001	0.001	0.000	0.000	0.000	0.000
131	A	216	SER	0	-0.057	-0.019	54.421	0.001	0.001	0.000	0.000	0.000	0.000
132	A	217	THR	0	-0.034	-0.014	57.229	0.002	0.002	0.000	0.000	0.000	0.000
133	A	218	ASP	-1	-0.843	-0.925	59.419	-0.027	-0.027	0.000	0.000	0.000	0.000
134	A	219	LEU	0	-0.028	-0.023	56.347	0.000	0.000	0.000	0.000	0.000	0.000
135	A	220	ASN	0	-0.015	-0.025	60.919	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	221	GLN	0	-0.043	-0.008	64.290	0.001	0.001	0.000	0.000	0.000	0.000
137	A	222	GLY	0	-0.001	-0.009	64.838	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	223	VAL	0	0.067	0.020	61.663	0.000	0.000	0.000	0.000	0.000	0.000
139	A	224	TYR	0	-0.022	-0.007	57.332	0.000	0.000	0.000	0.000	0.000	0.000
140	A	225	ALA	0	0.005	0.007	61.624	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	226	GLU	-1	-0.924	-0.952	64.387	-0.024	-0.024	0.000	0.000	0.000	0.000
142	A	227	GLY	0	0.037	0.017	63.891	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	228	LEU	0	-0.062	-0.038	62.443	0.001	0.001	0.000	0.000	0.000	0.000
144	A	229	PRO	0	0.008	0.001	66.164	0.000	0.000	0.000	0.000	0.000	0.000
145	A	230	GLU	-1	-0.705	-0.856	67.872	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	231	ASP	-1	-0.887	-0.944	67.988	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	232	ALA	0	-0.115	-0.046	65.887	0.000	0.000	0.000	0.000	0.000	0.000
148	A	233	PHE	0	-0.054	-0.033	62.711	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	234	ASN	0	-0.045	-0.027	64.416	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	235	LYS	1	0.991	0.996	66.783	0.025	0.025	0.000	0.000	0.000	0.000
151	A	236	ALA	0	-0.064	-0.044	67.934	0.001	0.001	0.000	0.000	0.000	0.000
152	A	237	GLY	0	0.059	0.047	69.497	0.000	0.000	0.000	0.000	0.000	0.000
153	A	238	VAL	0	-0.059	-0.013	65.472	0.000	0.000	0.000	0.000	0.000	0.000
154	A	239	THR	0	0.043	0.005	68.733	0.000	0.000	0.000	0.000	0.000	0.000
155	A	240	ASN	0	0.042	0.032	63.854	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	241	ASN	0	0.112	0.037	62.682	0.000	0.000	0.000	0.000	0.000	0.000
157	A	242	VAL	0	0.017	0.014	58.599	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	243	GLU	-1	-0.960	-0.997	60.223	-0.032	-0.032	0.000	0.000	0.000	0.000
159	A	244	ARG	1	0.781	0.887	62.263	0.029	0.029	0.000	0.000	0.000	0.000
160	A	245	ALA	0	0.024	0.012	58.193	0.000	0.000	0.000	0.000	0.000	0.000
161	A	246	ALA	0	0.013	-0.004	57.496	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	247	ALA	0	-0.010	0.001	58.399	0.000	0.000	0.000	0.000	0.000	0.000
163	A	248	TRP	0	0.005	0.007	56.008	0.000	0.000	0.000	0.000	0.000	0.000
164	A	249	ILE	0	0.007	-0.006	53.400	0.000	0.000	0.000	0.000	0.000	0.000
165	A	250	ILE	0	-0.023	-0.007	55.900	0.000	0.000	0.000	0.000	0.000	0.000
166	A	251	ASN	0	-0.024	-0.011	57.186	0.001	0.001	0.000	0.000	0.000	0.000
167	A	252	ALA	0	-0.009	0.005	56.205	0.001	0.001	0.000	0.000	0.000	0.000
168	A	253	SER	0	-0.075	-0.038	52.607	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	254	ASN	0	-0.062	-0.033	54.338	0.000	0.000	0.000	0.000	0.000	0.000
170	A	255	SER	0	-0.016	-0.005	53.485	0.000	0.000	0.000	0.000	0.000	0.000
171	A	256	LYS	1	0.924	0.950	55.170	0.033	0.033	0.000	0.000	0.000	0.000
172	A	257	GLY	0	0.017	0.007	55.373	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	258	ASN	0	0.085	0.021	50.293	0.000	0.000	0.000	0.000	0.000	0.000
174	A	259	ASP	-1	-0.786	-0.845	50.643	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	260	ALA	0	0.031	0.011	52.402	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	261	GLU	-1	-0.912	-0.964	54.955	-0.039	-0.039	0.000	0.000	0.000	0.000
177	A	262	ASN	0	-0.045	-0.017	47.614	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	263	ILE	0	0.005	0.007	51.712	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	264	THR	0	0.016	-0.004	52.759	0.000	0.000	0.000	0.000	0.000	0.000
180	A	265	SER	0	-0.052	-0.037	52.269	0.000	0.000	0.000	0.000	0.000	0.000
181	A	266	LEU	0	-0.008	0.002	47.245	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	267	LEU	0	0.027	0.023	51.048	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	268	LYS	1	0.902	0.950	53.596	0.039	0.039	0.000	0.000	0.000	0.000
184	A	269	GLU	-1	-0.825	-0.895	47.977	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	270	TYR	0	0.009	-0.019	44.197	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	271	ALA	0	-0.024	-0.002	50.987	0.000	0.000	0.000	0.000	0.000	0.000
187	A	272	THR	0	-0.059	-0.027	53.823	0.000	0.000	0.000	0.000	0.000	0.000
188	A	273	ASN	0	0.002	0.013	47.934	0.000	0.000	0.000	0.000	0.000	0.000
189	A	274	GLY	0	0.016	0.013	49.481	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	275	LYS	1	0.917	0.961	42.590	0.072	0.072	0.000	0.000	0.000	0.000
191	A	276	ASP	-1	-0.837	-0.919	43.989	-0.063	-0.063	0.000	0.000	0.000	0.000
192	A	277	LEU	0	0.033	0.011	44.384	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	278	LEU	0	-0.023	-0.002	44.351	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	279	ASN	0	0.027	0.005	39.022	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	280	MET	0	0.007	0.004	36.832	0.003	0.003	0.000	0.000	0.000	0.000
196	A	281	ASP	-1	-0.897	-0.944	34.504	-0.114	-0.114	0.000	0.000	0.000	0.000
197	A	282	ASN	0	-0.062	-0.050	37.198	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	283	LEU	0	-0.033	-0.013	40.740	0.003	0.003	0.000	0.000	0.000	0.000
199	A	284	LYS	1	0.917	0.958	32.831	0.113	0.113	0.000	0.000	0.000	0.000
200	A	285	GLU	-1	-0.965	-0.973	38.233	-0.090	-0.090	0.000	0.000	0.000	0.000
201	A	286	LEU	0	-0.048	-0.019	40.068	0.003	0.003	0.000	0.000	0.000	0.000
202	A	287	HIS	0	-0.003	-0.031	40.025	0.000	0.000	0.000	0.000	0.000	0.000
203	A	288	ALA	0	-0.002	0.001	38.699	0.002	0.002	0.000	0.000	0.000	0.000
204	A	289	ARG	1	0.813	0.891	40.671	0.066	0.066	0.000	0.000	0.000	0.000
205	A	290	LEU	0	-0.001	0.005	43.836	0.004	0.004	0.000	0.000	0.000	0.000
206	A	291	VAL	0	-0.077	-0.036	43.052	0.004	0.004	0.000	0.000	0.000	0.000
207	A	292	PRO	0	0.009	0.005	41.986	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	293	ASN	0	-0.073	-0.045	39.102	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	294	VAL	0	0.037	0.046	38.518	0.002	0.002	0.000	0.000	0.000	0.000
210	A	295	GLU	-1	-0.896	-0.955	37.047	-0.076	-0.076	0.000	0.000	0.000	0.000
211	A	296	ARG	1	0.940	0.966	30.387	0.116	0.116	0.000	0.000	0.000	0.000
212	A	297	ASP	-1	-0.909	-0.941	32.446	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	298	TYR	0	-0.096	-0.044	30.448	0.001	0.001	0.000	0.000	0.000	0.000
214	A	299	ARG	1	0.928	0.958	32.545	0.067	0.067	0.000	0.000	0.000	0.000
215	A	300	GLY	0	0.030	0.012	33.487	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	301	PRO	0	0.020	0.001	33.207	0.003	0.003	0.000	0.000	0.000	0.000
217	A	302	ASN	0	0.010	0.030	36.301	0.004	0.004	0.000	0.000	0.000	0.000
218	A	303	ILE	0	0.032	0.002	36.035	0.001	0.001	0.000	0.000	0.000	0.000
219	A	304	SER	0	-0.035	-0.027	39.754	0.002	0.002	0.000	0.000	0.000	0.000
220	A	305	GLY	0	-0.001	0.006	42.545	0.002	0.002	0.000	0.000	0.000	0.000
221	A	306	GLY	0	-0.055	-0.021	44.114	0.000	0.000	0.000	0.000	0.000	0.000
222	A	307	THR	0	0.021	-0.007	43.922	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	308	LEU	0	-0.043	-0.020	41.572	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	309	PRO	0	0.030	0.033	39.678	0.000	0.000	0.000	0.000	0.000	0.000
225	A	310	SER	0	-0.019	-0.015	34.406	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	311	SER	0	0.006	-0.011	33.670	0.001	0.001	0.000	0.000	0.000	0.000
227	A	312	ILE	0	-0.007	-0.005	29.322	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	313	GLY	0	0.010	0.012	33.588	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	314	GLY	0	0.040	0.009	35.784	0.002	0.002	0.000	0.000	0.000	0.000
230	A	315	GLU	-1	-0.925	-0.957	33.555	-0.102	-0.102	0.000	0.000	0.000	0.000
231	A	316	GLY	0	-0.013	-0.017	35.329	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	317	MET	0	-0.004	0.007	35.978	0.001	0.001	0.000	0.000	0.000	0.000
233	A	318	LEU	0	-0.011	0.012	39.492	0.003	0.003	0.000	0.000	0.000	0.000
234	A	319	LYS	1	0.884	0.918	33.345	0.103	0.103	0.000	0.000	0.000	0.000
235	A	320	GLN	0	0.027	0.022	38.086	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	321	HIS	0	-0.005	-0.006	39.571	0.002	0.002	0.000	0.000	0.000	0.000
237	A	322	ILE	0	-0.032	-0.024	41.046	0.003	0.003	0.000	0.000	0.000	0.000
238	A	323	GLU	-1	-0.814	-0.881	37.297	-0.090	-0.090	0.000	0.000	0.000	0.000
239	A	324	GLY	0	0.053	0.030	41.404	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	325	PHE	0	0.020	0.015	42.159	0.003	0.003	0.000	0.000	0.000	0.000
241	A	326	LEU	0	0.001	-0.017	45.212	0.002	0.002	0.000	0.000	0.000	0.000
242	A	327	LYS	1	0.805	0.908	41.721	0.069	0.069	0.000	0.000	0.000	0.000
243	A	328	GLU	-1	-0.946	-0.972	43.392	-0.054	-0.054	0.000	0.000	0.000	0.000
244	A	329	ASN	0	-0.112	-0.044	47.309	0.004	0.004	0.000	0.000	0.000	0.000
245	A	330	PRO	0	-0.016	0.003	50.386	0.000	0.000	0.000	0.000	0.000	0.000
246	A	331	VAL	0	0.003	0.007	51.904	0.002	0.002	0.000	0.000	0.000	0.000
247	A	332	ALA	0	-0.003	-0.004	54.290	0.000	0.000	0.000	0.000	0.000	0.000
248	A	333	ASP	-1	-0.835	-0.924	55.901	-0.041	-0.041	0.000	0.000	0.000	0.000
249	A	334	LYS	1	0.868	0.933	57.105	0.029	0.029	0.000	0.000	0.000	0.000
250	A	335	ASP	-1	-0.906	-0.955	56.765	-0.033	-0.033	0.000	0.000	0.000	0.000
251	A	336	LEU	0	0.006	0.010	50.045	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	337	GLY	0	0.065	0.014	52.413	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	338	LYS	1	0.895	0.950	53.034	0.032	0.032	0.000	0.000	0.000	0.000
254	A	339	HIS	0	0.045	0.024	50.513	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	340	LEU	0	-0.008	-0.001	47.079	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	341	PHE	0	-0.039	-0.018	48.441	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	342	ALA	0	0.005	-0.007	49.811	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	343	GLY	0	0.027	0.023	46.628	0.000	0.000	0.000	0.000	0.000	0.000
259	A	344	VAL	0	-0.003	-0.009	44.524	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	345	ILE	0	-0.050	-0.030	45.063	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	346	GLY	0	0.011	-0.002	46.883	0.000	0.000	0.000	0.000	0.000	0.000
262	A	347	TYR	0	-0.013	-0.010	42.095	0.001	0.001	0.000	0.000	0.000	0.000
263	A	348	HIS	0	-0.055	-0.025	41.967	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	349	GLY	0	0.011	0.005	40.290	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	350	PHE	0	0.009	-0.007	39.208	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	351	THR	0	-0.047	-0.041	36.017	0.003	0.003	0.000	0.000	0.000	0.000
267	A	352	ASP	-1	-0.808	-0.895	39.297	-0.050	-0.050	0.000	0.000	0.000	0.000
268	A	353	GLY	0	-0.028	-0.018	42.592	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	354	ASN	0	0.031	0.003	42.815	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	355	GLY	0	0.031	0.022	46.013	0.001	0.001	0.000	0.000	0.000	0.000
271	A	356	ARG	1	0.839	0.892	47.980	0.048	0.048	0.000	0.000	0.000	0.000
272	A	357	MET	0	0.036	0.032	43.495	0.001	0.001	0.000	0.000	0.000	0.000
273	A	358	GLY	0	0.020	0.027	47.601	0.000	0.000	0.000	0.000	0.000	0.000
274	A	359	ARG	1	0.791	0.868	49.582	0.040	0.040	0.000	0.000	0.000	0.000
275	A	360	MET	0	0.016	0.021	49.274	0.002	0.002	0.000	0.000	0.000	0.000
276	A	361	LEU	0	-0.007	-0.017	45.854	0.000	0.000	0.000	0.000	0.000	0.000
277	A	362	TYR	0	-0.073	-0.058	50.411	0.001	0.001	0.000	0.000	0.000	0.000
278	A	363	ALA	0	0.030	0.006	53.725	0.001	0.001	0.000	0.000	0.000	0.000
279	A	364	ILE	0	-0.014	-0.009	49.882	0.001	0.001	0.000	0.000	0.000	0.000
280	A	365	ALA	0	-0.020	-0.001	52.690	0.000	0.000	0.000	0.000	0.000	0.000
281	A	366	GLU	-1	-0.823	-0.916	54.250	-0.034	-0.034	0.000	0.000	0.000	0.000
282	A	367	LEU	0	-0.058	-0.030	56.674	0.001	0.001	0.000	0.000	0.000	0.000
283	A	368	ARG	1	0.794	0.898	49.220	0.053	0.053	0.000	0.000	0.000	0.000
284	A	369	ASN	0	-0.018	0.001	56.936	0.000	0.000	0.000	0.000	0.000	0.000
285	A	370	ASP	-1	-0.975	-0.973	59.517	-0.031	-0.031	0.000	0.000	0.000	0.000
286	A	371	SER	0	-0.087	-0.033	61.129	0.002	0.002	0.000	0.000	0.000	0.000
287	A	372	PHE	0	0.031	-0.016	58.750	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	373	ASN	0	-0.051	0.001	61.755	0.002	0.002	0.000	0.000	0.000	0.000
289	A	374	PRO	0	0.007	0.046	61.142	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	375	LEU	0	0.026	0.012	56.632	0.001	0.001	0.000	0.000	0.000	0.000
291	A	376	ALA	0	0.008	0.016	60.930	0.000	0.000	0.000	0.000	0.000	0.000
292	A	377	MET	0	0.030	-0.007	59.556	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	378	ASN	0	-0.034	-0.016	59.690	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	379	ALA	0	0.025	0.022	60.378	0.000	0.000	0.000	0.000	0.000	0.000
295	A	380	GLU	-1	-0.786	-0.885	55.943	-0.036	-0.036	0.000	0.000	0.000	0.000
296	A	381	ASN	0	-0.025	-0.030	55.443	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	382	SER	0	-0.023	-0.006	55.821	0.000	0.000	0.000	0.000	0.000	0.000
298	A	383	LEU	0	-0.021	0.004	53.949	0.000	0.000	0.000	0.000	0.000	0.000
299	A	384	HIS	0	0.010	0.006	50.478	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	385	GLY	0	0.026	0.024	50.755	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	386	ILE	0	-0.054	-0.018	48.000	0.001	0.001	0.000	0.000	0.000	0.000
302	A	387	LYS	1	0.935	0.964	51.564	0.028	0.028	0.000	0.000	0.000	0.000

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