FMO DATABASE

FMODB ID: 82GQY

Calculation Name: 1A87-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1A87

Chain ID: A

ChEMBL ID:

UniProt ID: P08083

Base Structure: X-ray

Registration Date: 2023-03-13

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	297
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4040586.174224
FMO2-HF: Nuclear repulsion	3927024.366263
FMO2-HF: Total energy	-113561.807961
FMO2-MP2: Total energy	-113898.143605

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:91:SER)

Summations of interaction energy for fragment #1(A:91:SER)

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.
-7.158	-3.851	7.339	-4.856	-5.792	-0.014

Interaction energy analysis for fragmet #1(A:91:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.028

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	93	LYS	1	0.906	0.930	3.802	-1.645	-0.121	-0.026	-0.774	-0.724	0.002
4	A	94	VAL	0	-0.040	-0.016	6.979	0.422	0.422	0.000	0.000	0.000	0.000
5	A	95	GLY	0	0.024	0.013	9.316	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	96	GLU	-1	-0.862	-0.923	12.588	-0.236	-0.236	0.000	0.000	0.000	0.000
7	A	97	ILE	0	-0.080	-0.020	9.157	-0.140	-0.140	0.000	0.000	0.000	0.000
8	A	98	THR	0	0.003	-0.015	3.989	0.316	0.374	0.000	-0.020	-0.038	0.000
9	A	99	ILE	0	-0.048	-0.007	4.858	-0.481	-0.293	-0.001	-0.042	-0.146	0.000
10	A	100	THR	0	0.019	-0.001	2.247	-2.122	0.170	3.101	-2.857	-2.537	-0.018
11	A	101	PRO	0	0.020	0.004	2.111	-1.424	-2.438	4.265	-1.094	-2.157	0.002
12	A	102	ASP	-1	-0.832	-0.900	4.808	-0.692	-0.626	-0.001	-0.014	-0.051	0.000
13	A	103	ASN	0	-0.024	-0.011	7.764	0.005	0.005	0.000	0.000	0.000	0.000
14	A	104	SER	0	-0.082	-0.063	8.896	0.057	0.057	0.000	0.000	0.000	0.000
15	A	105	LYS	1	0.860	0.926	11.080	-0.524	-0.524	0.000	0.000	0.000	0.000
16	A	106	PRO	0	0.063	0.024	10.579	0.131	0.131	0.000	0.000	0.000	0.000
17	A	107	GLY	0	0.025	0.017	10.284	-0.106	-0.106	0.000	0.000	0.000	0.000
18	A	108	ARG	1	0.811	0.913	10.213	-0.450	-0.450	0.000	0.000	0.000	0.000
19	A	109	TYR	0	-0.098	-0.076	5.516	-0.239	-0.239	0.000	0.000	0.000	0.000
20	A	110	ILE	0	0.010	-0.010	6.635	-0.331	-0.331	0.000	0.000	0.000	0.000
21	A	111	SER	0	0.005	-0.005	6.468	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	112	SER	0	0.035	0.011	7.455	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	113	ASN	0	0.038	-0.002	9.081	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	114	PRO	0	0.024	-0.001	12.485	0.079	0.079	0.000	0.000	0.000	0.000
25	A	115	GLU	-1	-0.847	-0.875	14.310	-0.029	-0.029	0.000	0.000	0.000	0.000
26	A	116	TYR	0	-0.055	-0.051	13.824	0.042	0.042	0.000	0.000	0.000	0.000
27	A	117	SER	0	-0.033	-0.004	12.024	0.048	0.048	0.000	0.000	0.000	0.000
28	A	118	LEU	0	-0.024	-0.015	14.151	0.006	0.006	0.000	0.000	0.000	0.000
29	A	119	LEU	0	0.016	0.020	17.134	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	120	ALA	0	0.007	0.015	15.465	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	121	LYS	1	0.876	0.941	11.117	0.385	0.385	0.000	0.000	0.000	0.000
32	A	122	LEU	0	0.003	0.012	11.021	0.044	0.044	0.000	0.000	0.000	0.000
33	A	123	ILE	0	0.014	0.004	10.542	-0.031	-0.031	0.000	0.000	0.000	0.000
34	A	124	ASP	-1	-0.741	-0.833	11.661	0.622	0.622	0.000	0.000	0.000	0.000
35	A	125	ALA	0	-0.023	-0.018	11.999	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	126	GLU	-1	-0.906	-0.944	13.740	0.451	0.451	0.000	0.000	0.000	0.000
37	A	127	SER	0	-0.008	-0.012	16.417	0.055	0.055	0.000	0.000	0.000	0.000
38	A	128	ILE	0	0.063	0.047	18.164	-0.015	-0.015	0.000	0.000	0.000	0.000
39	A	129	LYS	1	0.950	0.966	21.741	-0.292	-0.292	0.000	0.000	0.000	0.000
40	A	130	GLY	0	0.030	0.022	21.254	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	131	THR	0	-0.031	-0.001	21.666	0.004	0.004	0.000	0.000	0.000	0.000
42	A	132	GLU	-1	-0.738	-0.813	14.616	1.116	1.116	0.000	0.000	0.000	0.000
43	A	133	VAL	0	-0.047	-0.035	17.519	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	134	TYR	0	-0.045	-0.052	14.207	0.049	0.049	0.000	0.000	0.000	0.000
45	A	135	THR	0	0.036	0.023	16.175	-0.102	-0.102	0.000	0.000	0.000	0.000
46	A	136	PHE	0	0.001	-0.001	14.281	0.054	0.054	0.000	0.000	0.000	0.000
47	A	137	HIS	0	-0.010	-0.029	15.492	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	138	THR	0	-0.008	0.008	17.627	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	139	ARG	1	0.981	0.980	19.919	-0.048	-0.048	0.000	0.000	0.000	0.000
50	A	140	LYS	1	0.948	0.964	20.568	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	141	GLY	0	0.032	0.024	23.586	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	142	GLN	0	-0.035	-0.014	23.694	0.001	0.001	0.000	0.000	0.000	0.000
53	A	143	TYR	0	-0.001	-0.004	20.657	0.014	0.014	0.000	0.000	0.000	0.000
54	A	144	VAL	0	-0.005	0.005	20.302	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	145	LYS	1	0.883	0.942	20.067	-0.352	-0.352	0.000	0.000	0.000	0.000
56	A	146	VAL	0	0.004	-0.007	18.926	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	147	THR	0	0.008	0.022	19.804	0.044	0.044	0.000	0.000	0.000	0.000
58	A	148	VAL	0	0.010	-0.018	18.745	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	149	PRO	0	0.020	-0.001	21.330	0.033	0.033	0.000	0.000	0.000	0.000
60	A	150	ASP	-1	-0.805	-0.896	23.054	0.337	0.337	0.000	0.000	0.000	0.000
61	A	151	SER	0	-0.067	-0.028	18.786	0.044	0.044	0.000	0.000	0.000	0.000
62	A	152	ASN	0	0.051	0.030	20.356	0.013	0.013	0.000	0.000	0.000	0.000
63	A	153	ILE	0	0.003	-0.013	19.252	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	154	ASP	-1	-0.809	-0.906	22.363	0.268	0.268	0.000	0.000	0.000	0.000
65	A	155	LYS	1	0.805	0.903	25.391	-0.318	-0.318	0.000	0.000	0.000	0.000
66	A	156	MET	0	-0.055	-0.021	21.778	0.013	0.013	0.000	0.000	0.000	0.000
67	A	157	ARG	1	0.925	0.965	24.150	-0.307	-0.307	0.000	0.000	0.000	0.000
68	A	158	VAL	0	-0.036	-0.017	23.143	0.031	0.031	0.000	0.000	0.000	0.000
69	A	159	ASP	-1	-0.882	-0.926	24.344	0.219	0.219	0.000	0.000	0.000	0.000
70	A	160	TYR	0	-0.025	-0.012	24.200	0.017	0.017	0.000	0.000	0.000	0.000
71	A	161	VAL	0	0.041	0.024	25.539	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	162	ASN	0	-0.009	-0.015	26.353	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	163	TRP	0	-0.030	-0.024	22.876	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	164	LYS	1	0.896	0.947	28.398	-0.095	-0.095	0.000	0.000	0.000	0.000
75	A	165	GLY	0	0.089	0.048	28.843	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	166	PRO	0	0.005	0.008	28.641	0.008	0.008	0.000	0.000	0.000	0.000
77	A	167	LYS	1	0.947	0.981	27.403	-0.113	-0.113	0.000	0.000	0.000	0.000
78	A	168	TYR	0	0.038	0.007	20.545	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	169	ASN	0	0.059	0.026	25.486	0.020	0.020	0.000	0.000	0.000	0.000
80	A	170	ASN	0	0.091	0.019	24.512	0.016	0.016	0.000	0.000	0.000	0.000
81	A	171	LYN	0	0.069	0.071	22.483	0.033	0.033	0.000	0.000	0.000	0.000
82	A	172	LEU	0	-0.007	0.004	20.065	0.021	0.021	0.000	0.000	0.000	0.000
83	A	173	VAL	0	0.026	0.007	19.764	0.030	0.030	0.000	0.000	0.000	0.000
84	A	174	LYS	1	0.883	0.921	18.913	-0.258	-0.258	0.000	0.000	0.000	0.000
85	A	175	ARG	1	0.899	0.959	17.859	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	176	PHE	0	0.046	0.023	10.743	0.046	0.046	0.000	0.000	0.000	0.000
87	A	177	VAL	0	0.017	-0.002	14.553	0.127	0.127	0.000	0.000	0.000	0.000
88	A	178	SER	0	-0.021	-0.019	15.390	0.100	0.100	0.000	0.000	0.000	0.000
89	A	179	GLN	0	0.023	0.011	12.736	0.020	0.020	0.000	0.000	0.000	0.000
90	A	180	PHE	0	-0.008	0.008	8.590	0.180	0.180	0.000	0.000	0.000	0.000
91	A	181	LEU	0	0.004	0.000	11.444	0.240	0.240	0.000	0.000	0.000	0.000
92	A	182	LEU	0	0.016	0.008	12.704	0.088	0.088	0.000	0.000	0.000	0.000
93	A	183	PHE	0	0.005	-0.005	4.320	-0.290	-0.097	0.001	-0.055	-0.139	0.000
94	A	184	ARG	1	0.858	0.889	9.121	-1.150	-1.150	0.000	0.000	0.000	0.000
95	A	185	LYS	1	0.835	0.921	10.537	-0.832	-0.832	0.000	0.000	0.000	0.000
96	A	186	GLU	-1	-0.881	-0.943	9.182	1.137	1.137	0.000	0.000	0.000	0.000
97	A	187	GLU	-1	-0.898	-0.918	5.628	4.252	4.252	0.000	0.000	0.000	0.000
98	A	188	LYS	1	0.888	0.931	8.379	-1.429	-1.429	0.000	0.000	0.000	0.000
99	A	189	GLU	-1	-0.808	-0.892	11.791	0.655	0.655	0.000	0.000	0.000	0.000
100	A	190	LYS	1	0.911	0.960	5.525	-2.977	-2.977	0.000	0.000	0.000	0.000
101	A	191	ASN	0	0.002	-0.008	8.493	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	192	GLU	-1	-0.845	-0.913	11.427	0.400	0.400	0.000	0.000	0.000	0.000
103	A	193	LYS	1	0.872	0.932	14.458	-0.593	-0.593	0.000	0.000	0.000	0.000
104	A	194	GLU	-1	-0.861	-0.927	10.336	0.744	0.744	0.000	0.000	0.000	0.000
105	A	195	ALA	0	-0.040	-0.018	14.132	-0.090	-0.090	0.000	0.000	0.000	0.000
106	A	196	LEU	0	0.027	0.021	16.353	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	197	LEU	0	0.023	0.030	16.619	-0.057	-0.057	0.000	0.000	0.000	0.000
108	A	198	LYS	1	0.871	0.951	17.422	-0.184	-0.184	0.000	0.000	0.000	0.000
109	A	199	ALA	0	0.013	0.000	19.477	-0.036	-0.036	0.000	0.000	0.000	0.000
110	A	200	SER	0	-0.060	-0.042	21.844	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	201	GLU	-1	-0.825	-0.908	20.165	0.108	0.108	0.000	0.000	0.000	0.000
112	A	202	LEU	0	-0.018	-0.002	22.205	-0.021	-0.021	0.000	0.000	0.000	0.000
113	A	203	VAL	0	0.011	0.004	25.479	-0.016	-0.016	0.000	0.000	0.000	0.000
114	A	204	SER	0	0.035	0.021	27.353	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	205	GLY	0	-0.014	-0.005	28.118	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	206	MET	0	-0.019	-0.005	29.614	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	207	GLY	0	0.031	0.011	31.505	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	208	ASP	-1	-0.842	-0.899	31.878	0.058	0.058	0.000	0.000	0.000	0.000
119	A	209	LYS	1	0.887	0.957	33.139	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	210	LEU	0	0.038	0.008	35.059	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	211	GLY	0	-0.001	0.015	37.045	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	212	GLU	-1	-0.923	-0.948	37.824	0.029	0.029	0.000	0.000	0.000	0.000
123	A	213	TYR	0	-0.043	-0.024	38.150	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	214	LEU	0	-0.056	-0.040	39.293	0.000	0.000	0.000	0.000	0.000	0.000
125	A	215	GLY	0	0.031	0.028	42.172	0.000	0.000	0.000	0.000	0.000	0.000
126	A	216	VAL	0	0.005	-0.019	41.021	0.004	0.004	0.000	0.000	0.000	0.000
127	A	217	LYS	1	0.950	0.965	40.484	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	218	TYR	0	-0.002	0.006	35.498	0.005	0.005	0.000	0.000	0.000	0.000
129	A	219	LYS	1	0.915	0.934	35.655	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	220	ASN	0	-0.042	-0.030	35.866	0.004	0.004	0.000	0.000	0.000	0.000
131	A	221	VAL	0	0.041	0.018	36.006	0.006	0.006	0.000	0.000	0.000	0.000
132	A	222	ALA	0	0.010	0.016	33.122	0.010	0.010	0.000	0.000	0.000	0.000
133	A	223	LYS	1	0.823	0.894	30.750	-0.069	-0.069	0.000	0.000	0.000	0.000
134	A	224	GLU	-1	-0.821	-0.895	30.969	0.119	0.119	0.000	0.000	0.000	0.000
135	A	225	VAL	0	0.010	0.006	29.817	0.013	0.013	0.000	0.000	0.000	0.000
136	A	226	ALA	0	-0.011	-0.008	27.539	0.018	0.018	0.000	0.000	0.000	0.000
137	A	227	ASN	0	0.000	-0.004	26.364	0.020	0.020	0.000	0.000	0.000	0.000
138	A	228	ASP	-1	-0.783	-0.873	26.734	0.180	0.180	0.000	0.000	0.000	0.000
139	A	229	ILE	0	-0.039	-0.020	23.076	0.023	0.023	0.000	0.000	0.000	0.000
140	A	230	LYS	1	0.895	0.943	22.483	-0.139	-0.139	0.000	0.000	0.000	0.000
141	A	231	ASN	0	-0.121	-0.055	22.242	0.028	0.028	0.000	0.000	0.000	0.000
142	A	232	PHE	0	0.040	0.038	22.231	0.002	0.002	0.000	0.000	0.000	0.000
143	A	233	HIS	0	0.034	-0.004	21.606	0.075	0.075	0.000	0.000	0.000	0.000
144	A	234	GLY	0	0.037	0.018	20.942	-0.021	-0.021	0.000	0.000	0.000	0.000
145	A	235	ARG	1	0.811	0.890	18.337	-0.547	-0.547	0.000	0.000	0.000	0.000
146	A	236	ASN	0	-0.019	-0.016	24.715	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	237	ILE	0	0.007	0.024	24.823	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	238	ARG	1	0.823	0.917	27.015	-0.186	-0.186	0.000	0.000	0.000	0.000
149	A	239	SER	0	0.022	-0.016	29.958	0.004	0.004	0.000	0.000	0.000	0.000
150	A	240	TYR	0	0.028	0.016	32.193	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	241	ASN	0	-0.015	-0.018	33.458	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	242	GLU	-1	-0.784	-0.850	33.686	0.190	0.190	0.000	0.000	0.000	0.000
153	A	243	ALA	0	-0.024	-0.011	32.727	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	244	MET	0	-0.007	-0.002	34.877	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	245	ALA	0	-0.012	0.005	37.458	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	246	SER	0	-0.023	-0.028	36.689	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	247	LEU	0	0.023	0.014	35.925	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	248	ASN	0	0.033	0.011	38.723	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	249	LYS	1	0.973	0.995	41.244	-0.122	-0.122	0.000	0.000	0.000	0.000
160	A	250	VAL	0	0.015	0.013	39.375	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	251	LEU	0	-0.039	-0.025	39.953	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	252	ALA	0	-0.041	-0.001	43.552	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	253	ASN	0	-0.043	-0.035	45.491	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	254	PRO	0	0.063	0.032	47.403	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	255	LYS	1	0.903	0.948	48.438	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	256	MET	0	-0.037	0.008	42.451	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	257	LYS	1	0.915	0.970	46.574	-0.060	-0.060	0.000	0.000	0.000	0.000
168	A	258	VAL	0	0.013	-0.026	43.846	0.000	0.000	0.000	0.000	0.000	0.000
169	A	259	ASN	0	-0.043	-0.017	47.184	0.000	0.000	0.000	0.000	0.000	0.000
170	A	260	LYS	1	1.003	0.990	48.134	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	261	SER	0	0.066	0.037	47.668	0.001	0.001	0.000	0.000	0.000	0.000
172	A	262	ASP	-1	-0.786	-0.853	45.143	0.053	0.053	0.000	0.000	0.000	0.000
173	A	263	LYS	1	0.874	0.911	43.903	-0.071	-0.071	0.000	0.000	0.000	0.000
174	A	264	ASP	-1	-0.879	-0.959	43.230	0.058	0.058	0.000	0.000	0.000	0.000
175	A	265	ALA	0	-0.005	0.017	43.363	0.000	0.000	0.000	0.000	0.000	0.000
176	A	266	ILE	0	0.010	0.006	38.541	0.001	0.001	0.000	0.000	0.000	0.000
177	A	267	VAL	0	-0.003	-0.004	38.589	0.005	0.005	0.000	0.000	0.000	0.000
178	A	268	ASN	0	-0.034	-0.015	38.856	0.001	0.001	0.000	0.000	0.000	0.000
179	A	269	ALA	0	0.019	0.006	36.893	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	270	TRP	0	0.057	0.014	30.340	0.002	0.002	0.000	0.000	0.000	0.000
181	A	271	LYS	1	0.921	0.953	34.220	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	272	GLN	0	-0.029	-0.005	35.558	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	273	VAL	0	-0.045	-0.004	29.723	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	274	ASN	0	0.006	-0.011	29.097	0.012	0.012	0.000	0.000	0.000	0.000
185	A	275	ALA	0	0.030	0.003	26.384	0.001	0.001	0.000	0.000	0.000	0.000
186	A	276	LYS	1	0.995	1.007	24.393	-0.063	-0.063	0.000	0.000	0.000	0.000
187	A	277	ASP	-1	-0.776	-0.878	23.666	0.047	0.047	0.000	0.000	0.000	0.000
188	A	278	MET	0	-0.059	-0.022	24.027	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	279	ALA	0	0.024	0.016	20.859	0.010	0.010	0.000	0.000	0.000	0.000
190	A	280	ASN	0	0.001	0.002	19.641	0.028	0.028	0.000	0.000	0.000	0.000
191	A	281	LYS	1	0.906	0.951	19.475	-0.076	-0.076	0.000	0.000	0.000	0.000
192	A	282	ILE	0	0.005	-0.009	18.549	0.003	0.003	0.000	0.000	0.000	0.000
193	A	283	GLY	0	0.051	0.028	16.241	0.033	0.033	0.000	0.000	0.000	0.000
194	A	284	ASN	0	-0.090	-0.043	15.176	0.029	0.029	0.000	0.000	0.000	0.000
195	A	285	LEU	0	-0.010	0.018	16.547	-0.034	-0.034	0.000	0.000	0.000	0.000
196	A	286	GLY	0	0.013	-0.002	12.753	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	287	LYS	1	0.860	0.907	7.589	-0.615	-0.615	0.000	0.000	0.000	0.000
198	A	288	ALA	0	0.018	0.024	10.167	0.087	0.087	0.000	0.000	0.000	0.000
199	A	289	PHE	0	0.018	0.007	11.800	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	290	LYS	1	0.832	0.922	11.011	-0.278	-0.278	0.000	0.000	0.000	0.000
201	A	291	VAL	0	-0.008	-0.003	12.216	0.121	0.121	0.000	0.000	0.000	0.000
202	A	292	ALA	0	0.011	0.000	14.792	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	293	ASP	-1	-0.849	-0.947	16.739	0.322	0.322	0.000	0.000	0.000	0.000
204	A	294	LEU	0	0.020	0.022	16.980	-0.025	-0.025	0.000	0.000	0.000	0.000
205	A	295	ALA	0	0.035	0.001	19.951	-0.016	-0.016	0.000	0.000	0.000	0.000
206	A	296	ILE	0	0.017	0.020	23.022	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	297	LYS	1	0.917	0.977	19.740	-0.364	-0.364	0.000	0.000	0.000	0.000
208	A	298	VAL	0	-0.011	-0.013	22.917	-0.015	-0.015	0.000	0.000	0.000	0.000
209	A	299	GLU	-1	-0.916	-0.952	25.475	0.114	0.114	0.000	0.000	0.000	0.000
210	A	300	LYS	1	0.804	0.882	27.722	-0.160	-0.160	0.000	0.000	0.000	0.000
211	A	301	ILE	0	0.018	0.014	26.515	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	302	ARG	1	0.906	0.976	29.389	-0.108	-0.108	0.000	0.000	0.000	0.000
213	A	303	GLU	-1	-0.885	-0.927	31.797	0.126	0.126	0.000	0.000	0.000	0.000
214	A	304	LYS	1	0.889	0.926	30.765	-0.185	-0.185	0.000	0.000	0.000	0.000
215	A	305	SER	0	-0.032	-0.015	32.101	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	306	ILE	0	-0.095	-0.056	34.680	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	307	GLU	-1	-0.852	-0.930	37.435	0.114	0.114	0.000	0.000	0.000	0.000
218	A	308	GLY	0	0.085	0.062	37.679	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	309	TYR	0	-0.011	-0.006	36.487	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	310	ASN	0	-0.070	-0.038	41.093	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	311	THR	0	0.022	-0.009	41.603	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	312	GLY	0	-0.070	-0.012	42.800	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	313	ASN	0	-0.022	-0.015	39.673	0.007	0.007	0.000	0.000	0.000	0.000
224	A	314	TRP	0	0.089	0.028	35.898	0.005	0.005	0.000	0.000	0.000	0.000
225	A	315	GLY	0	0.012	0.004	35.489	0.010	0.010	0.000	0.000	0.000	0.000
226	A	316	PRO	0	0.039	0.010	34.370	0.015	0.015	0.000	0.000	0.000	0.000
227	A	317	LEU	0	0.018	0.018	30.980	0.013	0.013	0.000	0.000	0.000	0.000
228	A	318	LEU	0	0.013	0.000	30.515	0.015	0.015	0.000	0.000	0.000	0.000
229	A	319	LEU	0	0.026	0.005	30.026	0.017	0.017	0.000	0.000	0.000	0.000
230	A	320	GLU	-1	-0.802	-0.875	27.007	0.237	0.237	0.000	0.000	0.000	0.000
231	A	321	VAL	0	0.001	0.024	24.942	0.023	0.023	0.000	0.000	0.000	0.000
232	A	322	GLU	-1	-0.853	-0.943	25.071	0.286	0.286	0.000	0.000	0.000	0.000
233	A	323	SER	0	-0.099	-0.062	25.853	0.025	0.025	0.000	0.000	0.000	0.000
234	A	324	TRP	0	-0.026	-0.052	21.506	0.035	0.035	0.000	0.000	0.000	0.000
235	A	325	ILE	0	-0.016	0.005	21.269	0.044	0.044	0.000	0.000	0.000	0.000
236	A	326	ILE	0	-0.029	0.001	21.633	0.035	0.035	0.000	0.000	0.000	0.000
237	A	327	GLY	0	-0.008	-0.011	22.086	0.009	0.009	0.000	0.000	0.000	0.000
238	A	328	GLY	0	-0.031	-0.002	18.143	0.022	0.022	0.000	0.000	0.000	0.000
239	A	329	VAL	0	-0.089	-0.041	16.808	0.099	0.099	0.000	0.000	0.000	0.000
240	A	330	VAL	0	0.036	0.006	14.624	-0.046	-0.046	0.000	0.000	0.000	0.000
241	A	331	ALA	0	0.073	0.037	17.774	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	332	GLY	0	0.076	0.027	19.076	-0.032	-0.032	0.000	0.000	0.000	0.000
243	A	333	VAL	0	0.001	0.002	14.654	-0.035	-0.035	0.000	0.000	0.000	0.000
244	A	334	ALA	0	0.015	0.016	17.979	-0.049	-0.049	0.000	0.000	0.000	0.000
245	A	335	ILE	0	0.062	0.032	20.872	-0.040	-0.040	0.000	0.000	0.000	0.000
246	A	336	SER	0	-0.004	-0.011	19.133	-0.039	-0.039	0.000	0.000	0.000	0.000
247	A	337	LEU	0	-0.066	-0.030	18.871	-0.036	-0.036	0.000	0.000	0.000	0.000
248	A	338	PHE	0	0.006	-0.005	20.978	-0.038	-0.038	0.000	0.000	0.000	0.000
249	A	339	GLY	0	0.041	0.008	24.536	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	340	ALA	0	-0.007	0.001	21.968	-0.025	-0.025	0.000	0.000	0.000	0.000
251	A	341	VAL	0	0.010	0.007	23.631	-0.027	-0.027	0.000	0.000	0.000	0.000
252	A	342	LEU	0	-0.041	-0.005	25.868	-0.021	-0.021	0.000	0.000	0.000	0.000
253	A	343	SER	0	-0.031	-0.039	26.456	-0.015	-0.015	0.000	0.000	0.000	0.000
254	A	344	PHE	0	-0.070	-0.057	22.756	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	345	LEU	0	-0.034	0.003	28.464	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	346	PRO	0	-0.014	-0.004	31.860	-0.004	-0.004	0.000	0.000	0.000	0.000
257	A	347	ILE	0	0.045	0.001	34.410	0.000	0.000	0.000	0.000	0.000	0.000
258	A	348	SER	0	-0.020	-0.002	37.433	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	349	GLY	0	0.040	0.018	39.524	0.002	0.002	0.000	0.000	0.000	0.000
260	A	350	LEU	0	-0.045	-0.005	38.469	0.003	0.003	0.000	0.000	0.000	0.000
261	A	351	ALA	0	0.030	0.017	42.641	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	352	VAL	0	0.080	0.017	43.905	0.004	0.004	0.000	0.000	0.000	0.000
263	A	353	THR	0	-0.039	-0.044	44.309	0.002	0.002	0.000	0.000	0.000	0.000
264	A	354	ALA	0	-0.006	-0.003	42.291	0.004	0.004	0.000	0.000	0.000	0.000
265	A	355	LEU	0	0.001	0.004	39.058	0.006	0.006	0.000	0.000	0.000	0.000
266	A	356	GLY	0	0.068	0.039	39.617	0.006	0.006	0.000	0.000	0.000	0.000
267	A	357	VAL	0	-0.027	-0.007	40.400	0.006	0.006	0.000	0.000	0.000	0.000
268	A	358	ILE	0	0.051	0.026	35.366	0.007	0.007	0.000	0.000	0.000	0.000
269	A	359	GLY	0	0.038	0.026	35.961	0.009	0.009	0.000	0.000	0.000	0.000
270	A	360	ILE	0	-0.005	-0.017	36.051	0.008	0.008	0.000	0.000	0.000	0.000
271	A	361	MET	0	-0.008	0.006	36.483	0.007	0.007	0.000	0.000	0.000	0.000
272	A	362	THR	0	-0.025	-0.013	30.794	0.011	0.011	0.000	0.000	0.000	0.000
273	A	363	ILE	0	0.035	0.003	31.705	0.013	0.013	0.000	0.000	0.000	0.000
274	A	364	SER	0	0.003	-0.015	33.177	0.007	0.007	0.000	0.000	0.000	0.000
275	A	365	TYR	0	-0.025	-0.010	31.524	0.006	0.006	0.000	0.000	0.000	0.000
276	A	366	LEU	0	-0.020	-0.004	26.903	0.013	0.013	0.000	0.000	0.000	0.000
277	A	367	SER	0	0.022	0.003	29.974	0.011	0.011	0.000	0.000	0.000	0.000
278	A	368	SER	0	-0.054	-0.042	32.185	0.000	0.000	0.000	0.000	0.000	0.000
279	A	369	PHE	0	-0.029	-0.017	28.107	0.001	0.001	0.000	0.000	0.000	0.000
280	A	370	ILE	0	-0.048	-0.016	26.390	0.015	0.015	0.000	0.000	0.000	0.000
281	A	371	ASP	-1	-0.772	-0.880	29.512	0.157	0.157	0.000	0.000	0.000	0.000
282	A	372	ALA	0	0.004	0.003	32.637	-0.009	-0.009	0.000	0.000	0.000	0.000
283	A	373	ASN	0	-0.047	-0.045	36.046	-0.016	-0.016	0.000	0.000	0.000	0.000
284	A	374	ARG	1	0.825	0.900	32.897	-0.147	-0.147	0.000	0.000	0.000	0.000
285	A	375	VAL	0	-0.011	-0.012	36.180	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	376	SER	0	-0.052	-0.017	38.210	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	377	ASN	0	0.003	-0.014	38.555	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	378	ILE	0	0.008	0.006	35.553	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	379	ASN	0	0.058	0.026	40.061	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	380	ASN	0	-0.024	-0.011	43.329	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	381	ILE	0	-0.054	-0.031	40.278	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	382	ILE	0	0.004	0.010	42.144	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	383	SER	0	-0.031	-0.017	44.834	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	384	SER	0	-0.021	0.002	45.743	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	385	VAL	0	-0.012	0.010	41.861	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	386	ILE	0	-0.056	-0.018	43.230	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	387	ARG	1	0.959	0.991	46.993	-0.049	-0.049	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:91:SER)