FMO DATABASE

FMODB ID: LZ449

Calculation Name: 1DI1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DI1

Chain ID: A

ChEMBL ID:

UniProt ID: Q03471

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4334150.588197
FMO2-HF: Nuclear repulsion	4215461.114183
FMO2-HF: Total energy	-118689.474014
FMO2-MP2: Total energy	-119030.972401

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:40:THR)

Summations of interaction energy for fragment #1(A:40:THR)

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.
-0.67	0.79	-0.02	-0.474	-0.965	0.002

Interaction energy analysis for fragmet #1(A:40:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.042

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	42	PRO	0	0.014	0.002	3.826	-0.759	0.448	-0.017	-0.436	-0.754	0.002
4	A	43	PRO	0	0.007	-0.008	6.421	0.497	0.497	0.000	0.000	0.000	0.000
5	A	44	THR	0	0.002	-0.016	8.903	-0.044	-0.044	0.000	0.000	0.000	0.000
6	A	45	GLN	0	0.006	0.001	11.717	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	46	TRP	0	-0.037	-0.023	14.751	0.006	0.006	0.000	0.000	0.000	0.000
8	A	47	SER	0	-0.033	-0.015	14.249	0.068	0.068	0.000	0.000	0.000	0.000
9	A	48	TYR	0	0.017	0.006	13.421	-0.058	-0.058	0.000	0.000	0.000	0.000
10	A	49	LEU	0	-0.005	-0.009	16.346	-0.023	-0.023	0.000	0.000	0.000	0.000
11	A	50	CYS	0	-0.036	-0.008	19.289	0.002	0.002	0.000	0.000	0.000	0.000
12	A	51	HIS	0	0.016	0.008	20.916	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	52	PRO	0	0.004	-0.007	24.639	0.001	0.001	0.000	0.000	0.000	0.000
14	A	53	ARG	1	0.829	0.922	26.660	-0.110	-0.110	0.000	0.000	0.000	0.000
15	A	54	VAL	0	-0.014	-0.011	22.611	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	55	LYS	1	0.911	0.953	23.955	-0.166	-0.166	0.000	0.000	0.000	0.000
17	A	56	GLU	-1	-0.807	-0.905	27.326	0.109	0.109	0.000	0.000	0.000	0.000
18	A	57	VAL	0	0.025	0.012	28.583	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	58	GLN	0	-0.035	-0.037	23.484	0.005	0.005	0.000	0.000	0.000	0.000
20	A	59	ASP	-1	-0.953	-0.962	28.098	0.082	0.082	0.000	0.000	0.000	0.000
21	A	60	GLU	-1	-0.858	-0.911	30.910	0.085	0.085	0.000	0.000	0.000	0.000
22	A	61	VAL	0	-0.014	-0.020	30.013	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	62	ASP	-1	-0.845	-0.930	27.249	0.122	0.122	0.000	0.000	0.000	0.000
24	A	63	GLY	0	0.025	0.012	30.705	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	64	TYR	0	0.008	-0.003	34.125	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	65	PHE	0	0.025	0.004	31.655	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	66	LEU	0	-0.076	-0.028	31.894	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	67	GLU	-1	-0.973	-0.975	35.178	0.050	0.050	0.000	0.000	0.000	0.000
29	A	68	ASN	0	-0.090	-0.053	37.647	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	69	TRP	0	0.007	-0.003	34.001	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.918	0.958	37.003	-0.053	-0.053	0.000	0.000	0.000	0.000
32	A	71	PHE	0	0.011	0.012	30.949	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	72	PRO	0	0.026	0.016	33.908	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	73	SER	0	-0.020	-0.021	33.920	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	74	PHE	0	0.086	0.028	34.173	0.003	0.003	0.000	0.000	0.000	0.000
36	A	75	LYS	1	0.947	0.970	30.393	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	76	ALA	0	-0.001	0.017	29.407	0.005	0.005	0.000	0.000	0.000	0.000
38	A	77	VAL	0	0.067	0.038	29.545	0.006	0.006	0.000	0.000	0.000	0.000
39	A	78	ARG	1	0.889	0.956	25.525	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	79	THR	0	-0.018	-0.019	24.677	0.005	0.005	0.000	0.000	0.000	0.000
41	A	80	PHE	0	0.016	0.004	24.796	0.011	0.011	0.000	0.000	0.000	0.000
42	A	81	LEU	0	0.015	-0.001	25.594	0.009	0.009	0.000	0.000	0.000	0.000
43	A	82	ASP	-1	-0.928	-0.971	21.534	0.106	0.106	0.000	0.000	0.000	0.000
44	A	83	ALA	0	-0.054	-0.018	20.746	0.019	0.019	0.000	0.000	0.000	0.000
45	A	84	LYS	1	0.823	0.912	19.549	-0.178	-0.178	0.000	0.000	0.000	0.000
46	A	85	PHE	0	0.093	0.034	21.790	0.018	0.018	0.000	0.000	0.000	0.000
47	A	86	SER	0	0.039	0.012	23.648	0.008	0.008	0.000	0.000	0.000	0.000
48	A	87	GLU	-1	-0.764	-0.853	19.741	0.224	0.224	0.000	0.000	0.000	0.000
49	A	88	VAL	0	-0.010	0.006	18.258	0.021	0.021	0.000	0.000	0.000	0.000
50	A	89	THR	0	0.035	-0.008	20.111	0.010	0.010	0.000	0.000	0.000	0.000
51	A	90	CYS	0	-0.065	-0.026	22.722	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	91	LEU	0	-0.034	-0.023	15.981	0.004	0.004	0.000	0.000	0.000	0.000
53	A	92	TYR	0	-0.021	-0.021	17.556	0.010	0.010	0.000	0.000	0.000	0.000
54	A	93	PHE	0	-0.011	-0.010	20.901	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	94	PRO	0	0.001	0.001	21.019	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	95	LEU	0	-0.020	-0.019	23.865	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	96	ALA	0	-0.014	0.003	26.984	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	97	LEU	0	0.043	0.015	29.136	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	98	ASP	-1	-0.849	-0.947	31.732	0.115	0.115	0.000	0.000	0.000	0.000
60	A	99	ASP	-1	-0.930	-0.965	33.029	0.086	0.086	0.000	0.000	0.000	0.000
61	A	100	ARG	1	0.768	0.857	33.459	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	101	ILE	0	0.007	0.008	26.182	0.001	0.001	0.000	0.000	0.000	0.000
63	A	102	HIS	0	0.052	0.024	29.626	0.008	0.008	0.000	0.000	0.000	0.000
64	A	103	PHE	0	0.027	0.012	31.787	0.000	0.000	0.000	0.000	0.000	0.000
65	A	104	ALA	0	0.024	0.022	27.967	0.000	0.000	0.000	0.000	0.000	0.000
66	A	105	CYS	0	-0.041	0.015	26.230	0.005	0.005	0.000	0.000	0.000	0.000
67	A	106	ARG	1	0.814	0.903	28.461	-0.089	-0.089	0.000	0.000	0.000	0.000
68	A	107	LEU	0	0.020	-0.003	30.749	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	108	LEU	0	0.023	-0.002	24.388	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	109	THR	0	-0.020	-0.014	27.622	0.003	0.003	0.000	0.000	0.000	0.000
71	A	110	VAL	0	-0.009	-0.011	28.567	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	111	LEU	0	-0.013	0.002	29.214	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	112	PHE	0	0.003	0.007	22.216	0.001	0.001	0.000	0.000	0.000	0.000
74	A	113	LEU	0	-0.058	-0.018	27.598	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	114	ILE	0	-0.015	-0.018	30.292	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	115	ASP	-1	-0.858	-0.916	26.605	0.118	0.118	0.000	0.000	0.000	0.000
77	A	116	ASP	-1	-0.865	-0.931	28.192	0.084	0.084	0.000	0.000	0.000	0.000
78	A	117	VAL	0	-0.056	-0.041	29.670	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	118	LEU	0	-0.031	-0.029	32.458	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	119	GLU	-1	-0.901	-0.924	26.872	0.092	0.092	0.000	0.000	0.000	0.000
81	A	120	HIS	1	0.736	0.862	29.138	-0.084	-0.084	0.000	0.000	0.000	0.000
82	A	121	MET	0	-0.066	0.011	33.761	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	122	SER	0	-0.042	-0.061	36.286	0.003	0.003	0.000	0.000	0.000	0.000
84	A	123	PHE	0	0.016	-0.004	36.953	0.000	0.000	0.000	0.000	0.000	0.000
85	A	124	ALA	0	0.000	0.003	38.595	0.001	0.001	0.000	0.000	0.000	0.000
86	A	125	ASP	-1	-0.848	-0.897	40.305	0.045	0.045	0.000	0.000	0.000	0.000
87	A	126	GLY	0	0.039	0.015	37.652	0.001	0.001	0.000	0.000	0.000	0.000
88	A	127	GLU	-1	-0.862	-0.931	38.507	0.063	0.063	0.000	0.000	0.000	0.000
89	A	128	ALA	0	-0.065	-0.039	40.613	0.000	0.000	0.000	0.000	0.000	0.000
90	A	129	TYR	0	0.048	0.011	36.566	0.000	0.000	0.000	0.000	0.000	0.000
91	A	130	ASN	0	0.060	0.015	35.789	0.002	0.002	0.000	0.000	0.000	0.000
92	A	131	ASN	0	-0.051	-0.021	39.501	0.001	0.001	0.000	0.000	0.000	0.000
93	A	132	ARG	1	0.706	0.841	41.125	-0.056	-0.056	0.000	0.000	0.000	0.000
94	A	133	LEU	0	0.022	0.007	38.065	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	134	ILE	0	-0.007	0.010	38.501	0.001	0.001	0.000	0.000	0.000	0.000
96	A	135	PRO	0	-0.003	-0.009	41.300	0.000	0.000	0.000	0.000	0.000	0.000
97	A	136	ILE	0	-0.013	-0.003	43.034	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	137	SER	0	-0.037	-0.020	39.443	0.002	0.002	0.000	0.000	0.000	0.000
99	A	138	ARG	1	0.849	0.923	41.371	-0.058	-0.058	0.000	0.000	0.000	0.000
100	A	139	GLY	0	0.024	0.025	43.671	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	140	ASP	-1	-0.964	-0.973	46.011	0.049	0.049	0.000	0.000	0.000	0.000
102	A	141	VAL	0	-0.085	-0.048	47.535	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	142	LEU	0	-0.002	-0.003	47.424	0.002	0.002	0.000	0.000	0.000	0.000
104	A	143	PRO	0	-0.015	0.011	45.028	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	144	ASP	-1	-0.762	-0.851	46.928	0.039	0.039	0.000	0.000	0.000	0.000
106	A	145	ARG	1	0.796	0.844	44.747	-0.050	-0.050	0.000	0.000	0.000	0.000
107	A	146	THR	0	-0.090	-0.056	46.615	0.000	0.000	0.000	0.000	0.000	0.000
108	A	147	LYS	1	0.830	0.908	43.444	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	148	PRO	0	0.028	0.012	39.001	0.001	0.001	0.000	0.000	0.000	0.000
110	A	149	GLU	-1	-0.812	-0.895	38.155	0.058	0.058	0.000	0.000	0.000	0.000
111	A	150	GLU	-1	-0.801	-0.891	39.095	0.050	0.050	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.023	-0.033	41.687	0.001	0.001	0.000	0.000	0.000	0.000
113	A	152	ILE	0	-0.007	0.018	36.023	0.001	0.001	0.000	0.000	0.000	0.000
114	A	153	LEU	0	0.020	0.005	35.502	0.003	0.003	0.000	0.000	0.000	0.000
115	A	154	TYR	0	0.000	0.007	38.797	0.000	0.000	0.000	0.000	0.000	0.000
116	A	155	ASP	-1	-0.769	-0.864	41.096	0.057	0.057	0.000	0.000	0.000	0.000
117	A	156	LEU	0	-0.042	0.004	34.001	0.001	0.001	0.000	0.000	0.000	0.000
118	A	157	TRP	0	0.062	0.009	35.309	0.001	0.001	0.000	0.000	0.000	0.000
119	A	158	GLU	-1	-0.847	-0.887	39.830	0.056	0.056	0.000	0.000	0.000	0.000
120	A	159	SER	0	-0.066	-0.051	39.969	0.001	0.001	0.000	0.000	0.000	0.000
121	A	160	MET	0	-0.029	-0.004	34.919	0.002	0.002	0.000	0.000	0.000	0.000
122	A	161	ARG	1	0.809	0.871	39.384	-0.062	-0.062	0.000	0.000	0.000	0.000
123	A	162	ALA	0	-0.042	-0.023	42.308	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	163	HIS	0	-0.064	-0.013	38.326	0.000	0.000	0.000	0.000	0.000	0.000
125	A	164	ASP	-1	-0.741	-0.844	39.191	0.075	0.075	0.000	0.000	0.000	0.000
126	A	165	ALA	0	0.050	0.025	40.467	0.003	0.003	0.000	0.000	0.000	0.000
127	A	166	GLU	-1	-0.893	-0.919	41.454	0.065	0.065	0.000	0.000	0.000	0.000
128	A	167	LEU	0	0.018	0.001	36.017	0.002	0.002	0.000	0.000	0.000	0.000
129	A	168	ALA	0	-0.015	0.011	37.237	0.004	0.004	0.000	0.000	0.000	0.000
130	A	169	ASN	0	0.010	-0.025	37.955	0.003	0.003	0.000	0.000	0.000	0.000
131	A	170	GLU	-1	-0.891	-0.918	36.259	0.081	0.081	0.000	0.000	0.000	0.000
132	A	171	VAL	0	-0.047	-0.021	32.413	0.005	0.005	0.000	0.000	0.000	0.000
133	A	172	LEU	0	-0.008	0.016	34.793	0.002	0.002	0.000	0.000	0.000	0.000
134	A	173	GLU	-1	-0.763	-0.880	36.719	0.071	0.071	0.000	0.000	0.000	0.000
135	A	174	PRO	0	0.004	0.008	31.891	0.001	0.001	0.000	0.000	0.000	0.000
136	A	175	THR	0	0.027	0.008	32.496	0.006	0.006	0.000	0.000	0.000	0.000
137	A	176	PHE	0	-0.006	-0.019	33.558	0.000	0.000	0.000	0.000	0.000	0.000
138	A	177	VAL	0	-0.051	-0.037	32.782	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	178	PHE	0	0.013	0.006	26.668	0.000	0.000	0.000	0.000	0.000	0.000
140	A	179	MET	0	0.016	0.018	31.353	0.001	0.001	0.000	0.000	0.000	0.000
141	A	180	ARG	1	0.818	0.894	33.313	-0.076	-0.076	0.000	0.000	0.000	0.000
142	A	181	ALA	0	-0.002	0.017	30.990	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	182	GLN	0	-0.053	-0.025	27.072	0.003	0.003	0.000	0.000	0.000	0.000
144	A	183	THR	0	-0.039	-0.006	31.495	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	184	ASP	-1	-0.847	-0.916	33.059	0.082	0.082	0.000	0.000	0.000	0.000
146	A	185	ARG	1	0.884	0.929	31.782	-0.067	-0.067	0.000	0.000	0.000	0.000
147	A	186	ALA	0	-0.052	-0.034	32.722	0.000	0.000	0.000	0.000	0.000	0.000
148	A	187	ARG	1	0.830	0.906	28.291	-0.094	-0.094	0.000	0.000	0.000	0.000
149	A	188	LEU	0	-0.012	-0.013	29.083	0.001	0.001	0.000	0.000	0.000	0.000
150	A	189	SER	0	0.028	0.018	24.675	0.005	0.005	0.000	0.000	0.000	0.000
151	A	190	ILE	0	-0.040	-0.009	23.512	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	191	HIS	0	-0.029	-0.036	23.556	0.007	0.007	0.000	0.000	0.000	0.000
153	A	192	GLU	-1	-0.811	-0.888	23.402	0.077	0.077	0.000	0.000	0.000	0.000
154	A	193	LEU	0	0.002	-0.014	17.910	0.011	0.011	0.000	0.000	0.000	0.000
155	A	194	GLY	0	0.001	-0.006	21.537	0.010	0.010	0.000	0.000	0.000	0.000
156	A	195	HIS	0	-0.002	-0.018	24.282	0.002	0.002	0.000	0.000	0.000	0.000
157	A	196	TYR	0	-0.041	-0.038	17.778	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	197	LEU	0	-0.013	-0.014	18.184	0.012	0.012	0.000	0.000	0.000	0.000
159	A	198	GLU	-1	-0.861	-0.917	22.117	0.091	0.091	0.000	0.000	0.000	0.000
160	A	199	TYR	0	-0.063	-0.024	23.615	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	200	ARG	1	0.899	0.941	19.536	-0.209	-0.209	0.000	0.000	0.000	0.000
162	A	201	GLU	-1	-0.885	-0.937	23.218	0.132	0.132	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.837	0.913	24.849	-0.107	-0.107	0.000	0.000	0.000	0.000
164	A	203	ASP	-1	-0.821	-0.890	22.761	0.179	0.179	0.000	0.000	0.000	0.000
165	A	204	VAL	0	0.044	0.002	25.890	0.003	0.003	0.000	0.000	0.000	0.000
166	A	205	GLY	0	0.044	0.034	25.285	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	206	LYS	1	0.823	0.897	19.596	-0.236	-0.236	0.000	0.000	0.000	0.000
168	A	207	ALA	0	-0.002	0.010	24.408	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	208	LEU	0	-0.010	-0.001	27.994	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	209	LEU	0	-0.008	0.001	22.061	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	210	SER	0	0.053	0.019	26.153	0.003	0.003	0.000	0.000	0.000	0.000
172	A	211	ALA	0	-0.005	0.008	27.544	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	212	LEU	0	0.033	0.015	27.814	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	213	MET	0	-0.029	0.046	25.709	0.002	0.002	0.000	0.000	0.000	0.000
175	A	214	ARG	1	0.895	0.935	28.569	-0.105	-0.105	0.000	0.000	0.000	0.000
176	A	215	PHE	0	0.022	0.024	31.719	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	216	SER	0	0.006	-0.022	29.482	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	217	MET	0	-0.069	-0.025	28.181	0.003	0.003	0.000	0.000	0.000	0.000
179	A	218	GLY	0	-0.020	0.013	31.772	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	219	LEU	0	-0.075	-0.036	30.363	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	220	ARG	1	0.763	0.817	34.789	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	221	LEU	0	-0.036	0.001	32.948	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	222	SER	0	-0.012	-0.034	37.322	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	223	ALA	0	0.025	-0.009	38.223	0.004	0.004	0.000	0.000	0.000	0.000
185	A	224	ASP	-1	-0.885	-0.941	38.443	0.060	0.060	0.000	0.000	0.000	0.000
186	A	225	GLU	-1	-0.764	-0.833	35.684	0.077	0.077	0.000	0.000	0.000	0.000
187	A	226	LEU	0	0.025	0.008	33.470	0.006	0.006	0.000	0.000	0.000	0.000
188	A	227	GLN	0	-0.051	-0.009	33.552	0.005	0.005	0.000	0.000	0.000	0.000
189	A	228	ASP	-1	-0.913	-0.960	34.408	0.072	0.072	0.000	0.000	0.000	0.000
190	A	229	MET	0	-0.018	-0.018	28.983	0.002	0.002	0.000	0.000	0.000	0.000
191	A	230	LYS	1	0.791	0.873	29.298	-0.092	-0.092	0.000	0.000	0.000	0.000
192	A	231	ALA	0	0.019	0.023	28.507	0.008	0.008	0.000	0.000	0.000	0.000
193	A	232	LEU	0	0.039	0.018	24.490	0.008	0.008	0.000	0.000	0.000	0.000
194	A	233	GLU	-1	-0.762	-0.849	24.394	0.134	0.134	0.000	0.000	0.000	0.000
195	A	234	ALA	0	0.002	0.013	24.345	0.015	0.015	0.000	0.000	0.000	0.000
196	A	235	ASN	0	-0.050	-0.039	20.493	0.011	0.011	0.000	0.000	0.000	0.000
197	A	236	CYS	0	-0.024	-0.015	20.143	0.025	0.025	0.000	0.000	0.000	0.000
198	A	237	ALA	0	0.039	0.020	19.542	0.030	0.030	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.860	0.928	19.042	-0.127	-0.127	0.000	0.000	0.000	0.000
200	A	239	GLN	0	-0.030	-0.021	13.522	0.025	0.025	0.000	0.000	0.000	0.000
201	A	240	LEU	0	0.050	0.017	14.984	0.060	0.060	0.000	0.000	0.000	0.000
202	A	241	SER	0	-0.053	-0.032	15.355	0.032	0.032	0.000	0.000	0.000	0.000
203	A	242	VAL	0	0.038	0.034	12.425	0.029	0.029	0.000	0.000	0.000	0.000
204	A	243	VAL	0	0.025	0.018	9.914	0.099	0.099	0.000	0.000	0.000	0.000
205	A	244	ASN	0	0.015	0.012	10.828	0.140	0.140	0.000	0.000	0.000	0.000
206	A	245	ASP	-1	-0.755	-0.848	12.685	0.319	0.319	0.000	0.000	0.000	0.000
207	A	246	ILE	0	-0.067	-0.045	7.046	0.021	0.021	0.000	0.000	0.000	0.000
208	A	247	TYR	0	-0.022	-0.023	4.624	0.056	0.110	-0.001	-0.001	-0.052	0.000
209	A	248	SER	0	-0.111	-0.057	9.562	-0.100	-0.100	0.000	0.000	0.000	0.000
210	A	249	TYR	0	-0.040	-0.050	11.049	-0.035	-0.035	0.000	0.000	0.000	0.000
211	A	250	ASP	-1	-0.847	-0.917	8.850	0.174	0.174	0.000	0.000	0.000	0.000
212	A	251	LYS	1	0.945	0.960	12.311	-0.145	-0.145	0.000	0.000	0.000	0.000
213	A	252	GLU	-1	-0.893	-0.917	14.980	0.203	0.203	0.000	0.000	0.000	0.000
214	A	253	GLU	-1	-0.881	-0.903	15.195	0.080	0.080	0.000	0.000	0.000	0.000
215	A	254	GLU	-1	-0.948	-0.971	17.871	0.061	0.061	0.000	0.000	0.000	0.000
216	A	255	ALA	0	-0.092	-0.041	21.507	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	265	LEU	0	0.011	0.009	17.713	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	266	CYS	0	-0.010	-0.022	20.826	0.001	0.001	0.000	0.000	0.000	0.000
219	A	267	SER	0	0.065	0.035	15.217	0.025	0.025	0.000	0.000	0.000	0.000
220	A	268	ALA	0	0.023	0.005	14.898	-0.023	-0.023	0.000	0.000	0.000	0.000
221	A	269	VAL	0	-0.062	-0.029	11.263	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	270	LYS	1	0.944	0.984	13.821	-0.125	-0.125	0.000	0.000	0.000	0.000
223	A	271	VAL	0	0.011	0.007	16.916	-0.019	-0.019	0.000	0.000	0.000	0.000
224	A	272	LEU	0	0.020	0.007	14.036	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	273	ALA	0	0.013	0.022	14.410	-0.026	-0.026	0.000	0.000	0.000	0.000
226	A	274	GLU	-1	-0.889	-0.942	16.070	0.055	0.055	0.000	0.000	0.000	0.000
227	A	275	GLU	-1	-0.892	-0.947	19.821	0.053	0.053	0.000	0.000	0.000	0.000
228	A	276	SER	0	-0.094	-0.063	16.864	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	277	LYS	1	0.807	0.901	19.137	-0.056	-0.056	0.000	0.000	0.000	0.000
230	A	278	LEU	0	-0.016	0.011	13.457	-0.026	-0.026	0.000	0.000	0.000	0.000
231	A	279	GLY	0	0.032	0.012	13.402	0.007	0.007	0.000	0.000	0.000	0.000
232	A	280	ILE	0	0.072	0.039	9.482	0.052	0.052	0.000	0.000	0.000	0.000
233	A	281	PRO	0	-0.007	-0.014	6.986	0.136	0.136	0.000	0.000	0.000	0.000
234	A	282	ALA	0	-0.043	-0.023	7.293	0.260	0.260	0.000	0.000	0.000	0.000
235	A	283	THR	0	0.061	0.025	9.551	0.019	0.019	0.000	0.000	0.000	0.000
236	A	284	LYS	1	0.877	0.931	6.361	-0.595	-0.595	0.000	0.000	0.000	0.000
237	A	285	ARG	1	0.930	0.971	4.581	0.005	0.095	-0.001	-0.011	-0.078	0.000
238	A	286	VAL	0	0.005	0.009	7.033	-0.201	-0.201	0.000	0.000	0.000	0.000
239	A	287	LEU	0	0.035	0.018	10.288	-0.045	-0.045	0.000	0.000	0.000	0.000
240	A	288	TRP	0	-0.003	0.011	4.715	-0.541	-0.432	-0.001	-0.026	-0.081	0.000
241	A	289	SER	0	-0.013	-0.009	9.066	-0.110	-0.110	0.000	0.000	0.000	0.000
242	A	290	MET	0	-0.041	-0.017	10.980	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	291	THR	0	-0.031	-0.031	11.316	0.006	0.006	0.000	0.000	0.000	0.000
244	A	292	ARG	1	0.745	0.833	7.818	-0.626	-0.626	0.000	0.000	0.000	0.000
245	A	293	GLU	-1	-0.905	-0.934	13.261	0.022	0.022	0.000	0.000	0.000	0.000
246	A	294	TRP	0	-0.011	-0.018	15.273	0.000	0.000	0.000	0.000	0.000	0.000
247	A	295	GLU	-1	-0.758	-0.845	12.890	0.412	0.412	0.000	0.000	0.000	0.000
248	A	296	THR	0	0.018	0.009	16.998	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	297	VAL	0	0.000	0.003	19.257	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	298	HIS	0	-0.059	-0.044	20.327	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	299	ASP	-1	-0.814	-0.911	20.096	0.159	0.159	0.000	0.000	0.000	0.000
252	A	300	GLU	-1	-0.968	-0.980	22.922	0.060	0.060	0.000	0.000	0.000	0.000
253	A	301	ILE	0	0.014	0.003	25.315	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	302	VAL	0	0.004	-0.005	25.114	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	303	ALA	0	-0.031	-0.022	27.010	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	304	GLU	-1	-0.968	-0.973	28.849	0.066	0.066	0.000	0.000	0.000	0.000
257	A	305	LYS	1	0.899	0.956	30.480	-0.087	-0.087	0.000	0.000	0.000	0.000
258	A	306	ILE	0	-0.083	-0.050	29.445	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	307	ALA	0	-0.093	-0.040	32.867	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	308	SER	0	0.021	0.021	34.758	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	309	PRO	0	-0.030	-0.028	36.771	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	310	ASP	-1	-0.943	-0.964	40.035	0.048	0.048	0.000	0.000	0.000	0.000
263	A	311	GLY	0	-0.026	0.009	38.880	0.000	0.000	0.000	0.000	0.000	0.000
264	A	312	CYS	0	-0.014	-0.011	33.803	0.005	0.005	0.000	0.000	0.000	0.000
265	A	313	SER	0	-0.003	-0.024	36.527	0.001	0.001	0.000	0.000	0.000	0.000
266	A	314	GLU	-1	-0.912	-0.972	35.074	0.078	0.078	0.000	0.000	0.000	0.000
267	A	315	ALA	0	0.032	0.017	33.731	0.007	0.007	0.000	0.000	0.000	0.000
268	A	316	ALA	0	0.046	0.019	32.673	0.008	0.008	0.000	0.000	0.000	0.000
269	A	317	LYS	1	0.913	0.941	30.660	-0.068	-0.068	0.000	0.000	0.000	0.000
270	A	318	ALA	0	-0.021	-0.003	29.035	0.010	0.010	0.000	0.000	0.000	0.000
271	A	319	TYR	0	-0.038	-0.053	28.160	0.014	0.014	0.000	0.000	0.000	0.000
272	A	320	MET	0	-0.011	0.005	26.604	0.011	0.011	0.000	0.000	0.000	0.000
273	A	321	LYS	1	0.806	0.894	21.529	-0.185	-0.185	0.000	0.000	0.000	0.000
274	A	322	GLY	0	0.037	-0.001	23.412	0.019	0.019	0.000	0.000	0.000	0.000
275	A	323	LEU	0	0.005	-0.007	22.928	0.019	0.019	0.000	0.000	0.000	0.000
276	A	324	GLU	-1	-0.792	-0.870	19.109	0.248	0.248	0.000	0.000	0.000	0.000
277	A	325	TYR	0	-0.003	-0.018	18.528	0.029	0.029	0.000	0.000	0.000	0.000
278	A	326	GLN	0	0.023	0.014	18.560	0.041	0.041	0.000	0.000	0.000	0.000
279	A	327	MET	0	-0.016	0.023	16.000	0.031	0.031	0.000	0.000	0.000	0.000
280	A	328	SER	0	-0.011	-0.002	14.012	0.070	0.070	0.000	0.000	0.000	0.000
281	A	329	GLY	0	0.011	-0.006	13.846	0.093	0.093	0.000	0.000	0.000	0.000
282	A	330	ASN	0	0.004	0.013	14.057	0.002	0.002	0.000	0.000	0.000	0.000
283	A	331	GLU	-1	-0.772	-0.841	8.066	1.418	1.418	0.000	0.000	0.000	0.000
284	A	332	GLN	0	-0.040	-0.021	10.350	0.233	0.233	0.000	0.000	0.000	0.000
285	A	333	TRP	0	0.050	0.018	11.606	0.023	0.023	0.000	0.000	0.000	0.000
286	A	334	SER	0	-0.026	-0.024	10.597	-0.048	-0.048	0.000	0.000	0.000	0.000
287	A	335	LYS	1	0.730	0.856	6.050	-2.388	-2.388	0.000	0.000	0.000	0.000
288	A	336	THR	0	-0.082	-0.041	8.459	-0.018	-0.018	0.000	0.000	0.000	0.000
289	A	337	THR	0	0.046	0.045	11.218	-0.096	-0.096	0.000	0.000	0.000	0.000
290	A	338	ARG	1	0.839	0.911	11.653	-0.425	-0.425	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:40:THR)