FMO DATABASE

FMODB ID: 39RRL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4331472.449768
FMO2-HF: Nuclear repulsion	4212785.110403
FMO2-HF: Total energy	-118687.339365
FMO2-MP2: Total energy	-119028.898362

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.
-3.489	-2.183	-0.018	-0.499	-0.79	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 : -0.056 / 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	0.018	0.011	3.826	-1.868	-0.628	-0.017	-0.491	-0.733	0.002
4	A	43	PRO	0	0.012	-0.001	6.418	0.237	0.237	0.000	0.000	0.000	0.000
5	A	44	THR	0	-0.013	-0.022	8.914	0.199	0.199	0.000	0.000	0.000	0.000
6	A	45	GLN	0	0.021	0.004	11.369	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	46	TRP	0	-0.019	-0.002	14.097	0.065	0.065	0.000	0.000	0.000	0.000
8	A	47	SER	0	-0.039	-0.022	13.443	-0.107	-0.107	0.000	0.000	0.000	0.000
9	A	48	TYR	0	0.011	0.007	12.389	0.100	0.100	0.000	0.000	0.000	0.000
10	A	49	LEU	0	-0.013	-0.014	15.558	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	50	CYS	0	-0.023	-0.007	18.643	0.035	0.035	0.000	0.000	0.000	0.000
12	A	51	HIS	0	-0.005	0.003	20.231	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	52	PRO	0	0.012	0.000	23.999	0.004	0.004	0.000	0.000	0.000	0.000
14	A	53	ARG	1	0.896	0.950	25.864	0.053	0.053	0.000	0.000	0.000	0.000
15	A	54	VAL	0	-0.003	-0.009	22.285	0.013	0.013	0.000	0.000	0.000	0.000
16	A	55	LYS	1	0.912	0.949	23.084	0.106	0.106	0.000	0.000	0.000	0.000
17	A	56	GLU	-1	-0.884	-0.944	26.818	-0.056	-0.056	0.000	0.000	0.000	0.000
18	A	57	VAL	0	0.035	0.016	28.177	0.009	0.009	0.000	0.000	0.000	0.000
19	A	58	GLN	0	-0.027	-0.020	23.589	0.021	0.021	0.000	0.000	0.000	0.000
20	A	59	ASP	-1	-0.948	-0.961	27.921	0.009	0.009	0.000	0.000	0.000	0.000
21	A	60	GLU	-1	-0.906	-0.957	30.722	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	61	VAL	0	-0.037	-0.032	29.965	0.006	0.006	0.000	0.000	0.000	0.000
23	A	62	ASP	-1	-0.877	-0.938	27.580	0.058	0.058	0.000	0.000	0.000	0.000
24	A	63	GLY	0	0.004	-0.002	30.826	0.006	0.006	0.000	0.000	0.000	0.000
25	A	64	TYR	0	-0.003	-0.008	34.183	0.004	0.004	0.000	0.000	0.000	0.000
26	A	65	PHE	0	0.014	-0.010	32.441	0.004	0.004	0.000	0.000	0.000	0.000
27	A	66	LEU	0	-0.077	-0.027	32.190	0.006	0.006	0.000	0.000	0.000	0.000
28	A	67	GLU	-1	-0.970	-0.978	35.483	0.028	0.028	0.000	0.000	0.000	0.000
29	A	68	ASN	0	-0.072	-0.038	37.969	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	69	TRP	0	-0.009	-0.003	34.399	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.935	0.966	37.526	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	71	PHE	0	0.011	0.009	31.307	0.007	0.007	0.000	0.000	0.000	0.000
33	A	72	PRO	0	0.022	0.013	34.218	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	73	SER	0	-0.014	-0.014	34.014	0.000	0.000	0.000	0.000	0.000	0.000
35	A	74	PHE	0	0.090	0.029	34.484	0.002	0.002	0.000	0.000	0.000	0.000
36	A	75	LYS	1	0.930	0.961	30.575	-0.141	-0.141	0.000	0.000	0.000	0.000
37	A	76	ALA	0	0.007	0.015	29.667	0.010	0.010	0.000	0.000	0.000	0.000
38	A	77	VAL	0	0.073	0.040	29.896	0.004	0.004	0.000	0.000	0.000	0.000
39	A	78	ARG	1	0.917	0.972	26.337	-0.150	-0.150	0.000	0.000	0.000	0.000
40	A	79	THR	0	-0.022	-0.018	24.900	0.008	0.008	0.000	0.000	0.000	0.000
41	A	80	PHE	0	0.011	0.001	25.210	0.009	0.009	0.000	0.000	0.000	0.000
42	A	81	LEU	0	0.020	0.000	26.062	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	82	ASP	-1	-0.963	-0.981	21.965	0.145	0.145	0.000	0.000	0.000	0.000
44	A	83	ALA	0	-0.057	-0.020	21.165	0.013	0.013	0.000	0.000	0.000	0.000
45	A	84	LYS	1	0.933	0.983	19.159	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	85	PHE	0	0.105	0.039	21.943	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	86	SER	0	0.058	0.031	23.803	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	87	GLU	-1	-0.883	-0.950	19.223	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	88	VAL	0	-0.008	0.007	18.809	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	89	THR	0	0.021	-0.008	20.182	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	90	CYS	0	-0.055	-0.022	22.476	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	91	LEU	0	-0.023	-0.008	15.665	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	92	TYR	0	-0.019	-0.004	17.954	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	93	PHE	0	-0.023	-0.014	20.750	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	94	PRO	0	-0.009	-0.001	20.610	0.005	0.005	0.000	0.000	0.000	0.000
56	A	95	LEU	0	-0.014	-0.016	23.289	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	96	ALA	0	-0.019	0.002	26.360	0.007	0.007	0.000	0.000	0.000	0.000
58	A	97	LEU	0	0.051	0.017	28.674	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	98	ASP	-1	-0.853	-0.946	30.854	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	99	ASP	-1	-0.947	-0.973	32.444	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	100	ARG	1	0.826	0.891	33.018	0.038	0.038	0.000	0.000	0.000	0.000
62	A	101	ILE	0	0.023	0.012	26.022	0.009	0.009	0.000	0.000	0.000	0.000
63	A	102	HIS	0	0.067	0.035	29.460	0.011	0.011	0.000	0.000	0.000	0.000
64	A	103	PHE	0	0.022	0.016	31.615	0.009	0.009	0.000	0.000	0.000	0.000
65	A	104	ALA	0	0.029	0.024	27.929	0.009	0.009	0.000	0.000	0.000	0.000
66	A	105	CYS	0	-0.048	-0.006	27.352	0.009	0.009	0.000	0.000	0.000	0.000
67	A	106	ARG	1	0.877	0.950	28.522	0.003	0.003	0.000	0.000	0.000	0.000
68	A	107	LEU	0	0.034	0.006	30.903	0.009	0.009	0.000	0.000	0.000	0.000
69	A	108	LEU	0	0.030	-0.004	24.575	0.010	0.010	0.000	0.000	0.000	0.000
70	A	109	THR	0	-0.021	-0.007	28.062	0.017	0.017	0.000	0.000	0.000	0.000
71	A	110	VAL	0	-0.012	-0.014	28.978	0.010	0.010	0.000	0.000	0.000	0.000
72	A	111	LEU	0	-0.019	-0.002	29.672	0.006	0.006	0.000	0.000	0.000	0.000
73	A	112	PHE	0	0.002	0.010	22.848	0.010	0.010	0.000	0.000	0.000	0.000
74	A	113	LEU	0	-0.046	-0.016	28.040	0.010	0.010	0.000	0.000	0.000	0.000
75	A	114	ILE	0	-0.017	-0.016	30.699	0.005	0.005	0.000	0.000	0.000	0.000
76	A	115	ASP	-1	-0.881	-0.934	26.876	0.174	0.174	0.000	0.000	0.000	0.000
77	A	116	ASP	-1	-0.878	-0.932	28.452	0.174	0.174	0.000	0.000	0.000	0.000
78	A	117	VAL	0	-0.060	-0.034	29.848	0.001	0.001	0.000	0.000	0.000	0.000
79	A	118	LEU	0	-0.036	-0.036	32.632	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	119	GLU	-1	-0.952	-0.951	26.974	0.223	0.223	0.000	0.000	0.000	0.000
81	A	120	HIS	1	0.793	0.890	29.202	-0.169	-0.169	0.000	0.000	0.000	0.000
82	A	121	MET	0	-0.060	0.012	33.704	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	122	SER	0	-0.008	-0.019	36.211	0.004	0.004	0.000	0.000	0.000	0.000
84	A	123	PHE	0	0.015	-0.007	37.006	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	124	ALA	0	-0.005	0.001	38.495	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	125	ASP	-1	-0.865	-0.935	40.518	0.084	0.084	0.000	0.000	0.000	0.000
87	A	126	GLY	0	0.028	0.012	37.706	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	127	GLU	-1	-0.923	-0.963	38.581	0.079	0.079	0.000	0.000	0.000	0.000
89	A	128	ALA	0	-0.053	-0.035	40.706	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	129	TYR	0	0.009	0.000	36.649	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	130	ASN	0	0.082	0.019	35.884	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	131	ASN	0	-0.048	-0.017	39.777	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	132	ARG	1	0.742	0.858	42.567	-0.065	-0.065	0.000	0.000	0.000	0.000
94	A	133	LEU	0	0.032	0.008	38.389	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	134	ILE	0	-0.012	0.002	39.012	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	135	PRO	0	-0.022	-0.021	41.739	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	136	ILE	0	0.017	0.012	43.479	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	137	SER	0	-0.028	-0.010	39.915	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	138	ARG	1	0.880	0.935	41.858	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	139	GLY	0	0.025	0.022	44.117	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	140	ASP	-1	-0.948	-0.962	46.402	0.022	0.022	0.000	0.000	0.000	0.000
102	A	141	VAL	0	-0.089	-0.049	48.016	0.000	0.000	0.000	0.000	0.000	0.000
103	A	142	LEU	0	-0.010	-0.008	47.928	0.000	0.000	0.000	0.000	0.000	0.000
104	A	143	PRO	0	-0.039	-0.002	45.566	0.002	0.002	0.000	0.000	0.000	0.000
105	A	144	ASP	-1	-0.804	-0.915	47.440	0.039	0.039	0.000	0.000	0.000	0.000
106	A	145	ARG	1	0.846	0.893	45.418	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	146	THR	0	-0.093	-0.036	47.112	0.000	0.000	0.000	0.000	0.000	0.000
108	A	147	LYS	1	0.876	0.950	43.865	-0.050	-0.050	0.000	0.000	0.000	0.000
109	A	148	PRO	0	0.031	0.008	39.668	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	149	GLU	-1	-0.804	-0.886	38.622	0.060	0.060	0.000	0.000	0.000	0.000
111	A	150	GLU	-1	-0.818	-0.904	39.570	0.045	0.045	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.025	-0.023	42.098	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	152	ILE	0	-0.001	0.023	36.390	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	153	LEU	0	0.006	-0.001	36.033	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	154	TYR	0	-0.002	0.006	39.230	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	155	ASP	-1	-0.807	-0.912	41.429	0.019	0.019	0.000	0.000	0.000	0.000
117	A	156	LEU	0	-0.051	-0.012	34.278	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	157	TRP	0	0.059	0.017	35.743	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	158	GLU	-1	-0.896	-0.935	40.065	0.009	0.009	0.000	0.000	0.000	0.000
120	A	159	SER	0	-0.086	-0.050	39.716	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	160	MET	0	-0.012	-0.003	34.844	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	161	ARG	1	0.837	0.919	39.404	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	162	ALA	0	-0.040	-0.026	42.346	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	163	HIS	0	-0.069	-0.013	38.088	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	164	ASP	-1	-0.755	-0.873	39.026	-0.027	-0.027	0.000	0.000	0.000	0.000
126	A	165	ALA	0	0.056	0.022	40.409	0.002	0.002	0.000	0.000	0.000	0.000
127	A	166	GLU	-1	-0.899	-0.910	41.415	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	167	LEU	0	0.005	-0.001	35.906	0.002	0.002	0.000	0.000	0.000	0.000
129	A	168	ALA	0	-0.022	0.005	37.302	0.004	0.004	0.000	0.000	0.000	0.000
130	A	169	ASN	0	-0.002	-0.025	38.137	0.008	0.008	0.000	0.000	0.000	0.000
131	A	170	GLU	-1	-0.913	-0.944	36.309	0.002	0.002	0.000	0.000	0.000	0.000
132	A	171	VAL	0	-0.048	-0.023	32.880	0.003	0.003	0.000	0.000	0.000	0.000
133	A	172	LEU	0	0.004	0.012	35.170	0.008	0.008	0.000	0.000	0.000	0.000
134	A	173	GLU	-1	-0.888	-0.951	37.218	0.045	0.045	0.000	0.000	0.000	0.000
135	A	174	PRO	0	-0.007	0.003	32.380	0.008	0.008	0.000	0.000	0.000	0.000
136	A	175	THR	0	0.023	-0.003	33.012	0.009	0.009	0.000	0.000	0.000	0.000
137	A	176	PHE	0	-0.003	-0.010	34.078	0.008	0.008	0.000	0.000	0.000	0.000
138	A	177	VAL	0	-0.053	-0.031	32.960	0.007	0.007	0.000	0.000	0.000	0.000
139	A	178	PHE	0	0.011	0.004	26.887	0.005	0.005	0.000	0.000	0.000	0.000
140	A	179	MET	0	0.033	0.023	31.620	0.007	0.007	0.000	0.000	0.000	0.000
141	A	180	ARG	1	0.893	0.940	33.619	-0.056	-0.056	0.000	0.000	0.000	0.000
142	A	181	ALA	0	0.020	0.026	31.153	0.002	0.002	0.000	0.000	0.000	0.000
143	A	182	GLN	0	-0.063	-0.042	27.515	0.005	0.005	0.000	0.000	0.000	0.000
144	A	183	THR	0	-0.033	0.008	31.598	0.004	0.004	0.000	0.000	0.000	0.000
145	A	184	ASP	-1	-0.882	-0.940	32.944	0.130	0.130	0.000	0.000	0.000	0.000
146	A	185	ARG	1	0.894	0.919	31.882	-0.137	-0.137	0.000	0.000	0.000	0.000
147	A	186	ALA	0	-0.041	-0.026	32.749	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	187	ARG	1	0.891	0.964	27.388	-0.162	-0.162	0.000	0.000	0.000	0.000
149	A	188	LEU	0	-0.006	-0.011	29.200	0.014	0.014	0.000	0.000	0.000	0.000
150	A	189	SER	0	-0.011	0.005	24.357	0.002	0.002	0.000	0.000	0.000	0.000
151	A	190	ILE	0	0.003	0.007	23.598	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	191	HIS	0	-0.019	-0.027	23.770	0.041	0.041	0.000	0.000	0.000	0.000
153	A	192	GLU	-1	-0.807	-0.887	23.637	0.184	0.184	0.000	0.000	0.000	0.000
154	A	193	LEU	0	0.003	-0.016	17.835	0.006	0.006	0.000	0.000	0.000	0.000
155	A	194	GLY	0	0.005	-0.006	21.625	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	195	HIS	0	0.033	0.012	24.291	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	196	TYR	0	-0.051	-0.062	17.865	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	197	LEU	0	-0.026	-0.021	18.487	0.001	0.001	0.000	0.000	0.000	0.000
159	A	198	GLU	-1	-0.870	-0.939	22.345	0.078	0.078	0.000	0.000	0.000	0.000
160	A	199	TYR	0	-0.089	-0.041	23.842	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	200	ARG	1	0.890	0.940	20.098	-0.292	-0.292	0.000	0.000	0.000	0.000
162	A	201	GLU	-1	-0.940	-0.969	23.270	0.042	0.042	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.882	0.943	25.036	-0.107	-0.107	0.000	0.000	0.000	0.000
164	A	203	ASP	-1	-0.851	-0.917	24.066	0.157	0.157	0.000	0.000	0.000	0.000
165	A	204	VAL	0	0.036	0.002	26.109	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	205	GLY	0	0.048	0.034	25.671	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	206	LYS	1	0.888	0.938	19.635	-0.189	-0.189	0.000	0.000	0.000	0.000
168	A	207	ALA	0	0.004	0.011	24.905	-0.019	-0.019	0.000	0.000	0.000	0.000
169	A	208	LEU	0	-0.006	0.002	28.414	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	209	LEU	0	-0.018	-0.007	22.289	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	210	SER	0	0.062	0.026	26.317	-0.019	-0.019	0.000	0.000	0.000	0.000
172	A	211	ALA	0	-0.017	0.000	27.682	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	212	LEU	0	0.027	0.018	27.770	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	213	MET	0	-0.019	0.051	25.775	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	214	ARG	1	0.940	0.973	28.485	0.006	0.006	0.000	0.000	0.000	0.000
176	A	215	PHE	0	0.036	0.029	31.575	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	216	SER	0	-0.024	-0.043	29.268	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	217	MET	0	-0.063	-0.025	27.573	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	218	GLY	0	-0.020	0.012	31.382	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	219	LEU	0	-0.076	-0.037	29.954	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	220	ARG	1	0.779	0.841	34.458	0.036	0.036	0.000	0.000	0.000	0.000
182	A	221	LEU	0	-0.018	0.003	32.609	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	222	SER	0	-0.011	-0.004	37.123	0.006	0.006	0.000	0.000	0.000	0.000
184	A	223	ALA	0	0.025	-0.013	38.172	0.000	0.000	0.000	0.000	0.000	0.000
185	A	224	ASP	-1	-0.856	-0.925	38.517	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	225	GLU	-1	-0.804	-0.847	35.556	-0.055	-0.055	0.000	0.000	0.000	0.000
187	A	226	LEU	0	0.015	-0.004	33.381	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	227	GLN	0	-0.048	-0.013	33.672	0.001	0.001	0.000	0.000	0.000	0.000
189	A	228	ASP	-1	-0.915	-0.955	34.571	-0.036	-0.036	0.000	0.000	0.000	0.000
190	A	229	MET	0	-0.055	-0.038	28.746	-0.011	-0.011	0.000	0.000	0.000	0.000
191	A	230	LYS	1	0.846	0.925	29.399	0.002	0.002	0.000	0.000	0.000	0.000
192	A	231	ALA	0	0.013	0.022	28.748	0.006	0.006	0.000	0.000	0.000	0.000
193	A	232	LEU	0	0.034	0.011	24.250	0.004	0.004	0.000	0.000	0.000	0.000
194	A	233	GLU	-1	-0.773	-0.860	24.519	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	234	ALA	0	0.022	0.024	24.688	0.012	0.012	0.000	0.000	0.000	0.000
196	A	235	ASN	0	-0.043	-0.038	20.450	0.036	0.036	0.000	0.000	0.000	0.000
197	A	236	CYS	0	0.027	0.010	20.442	0.000	0.000	0.000	0.000	0.000	0.000
198	A	237	ALA	0	-0.009	0.010	19.915	0.018	0.018	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.905	0.954	19.236	0.015	0.015	0.000	0.000	0.000	0.000
200	A	239	GLN	0	0.008	0.000	13.799	0.125	0.125	0.000	0.000	0.000	0.000
201	A	240	LEU	0	0.056	0.018	15.365	0.053	0.053	0.000	0.000	0.000	0.000
202	A	241	SER	0	-0.064	-0.027	15.725	0.071	0.071	0.000	0.000	0.000	0.000
203	A	242	VAL	0	0.031	0.033	12.488	0.097	0.097	0.000	0.000	0.000	0.000
204	A	243	VAL	0	0.028	0.018	10.302	0.180	0.180	0.000	0.000	0.000	0.000
205	A	244	ASN	0	0.025	0.003	11.047	0.219	0.219	0.000	0.000	0.000	0.000
206	A	245	ASP	-1	-0.795	-0.854	12.704	0.634	0.634	0.000	0.000	0.000	0.000
207	A	246	ILE	0	-0.066	-0.039	7.016	0.250	0.250	0.000	0.000	0.000	0.000
208	A	247	TYR	0	-0.023	-0.027	5.083	0.293	0.293	0.000	0.000	0.000	0.000
209	A	248	SER	0	-0.066	-0.022	9.499	-0.026	-0.026	0.000	0.000	0.000	0.000
210	A	249	TYR	0	0.041	0.015	11.188	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	250	ASP	-1	-0.866	-0.935	9.389	2.101	2.101	0.000	0.000	0.000	0.000
212	A	251	LYS	1	0.902	0.929	12.636	-0.653	-0.653	0.000	0.000	0.000	0.000
213	A	252	GLU	-1	-0.970	-0.971	15.102	0.464	0.464	0.000	0.000	0.000	0.000
214	A	253	GLU	-1	-0.933	-0.939	15.493	0.688	0.688	0.000	0.000	0.000	0.000
215	A	254	GLU	-1	-0.967	-0.992	18.231	0.447	0.447	0.000	0.000	0.000	0.000
216	A	255	ALA	0	-0.088	-0.039	21.899	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	265	LEU	0	0.030	0.012	17.791	-0.032	-0.032	0.000	0.000	0.000	0.000
218	A	266	CYS	0	-0.044	-0.038	20.959	0.006	0.006	0.000	0.000	0.000	0.000
219	A	267	SER	0	0.079	0.046	15.337	0.040	0.040	0.000	0.000	0.000	0.000
220	A	268	ALA	0	0.028	0.001	15.177	-0.017	-0.017	0.000	0.000	0.000	0.000
221	A	269	VAL	0	-0.057	-0.024	11.517	0.013	0.013	0.000	0.000	0.000	0.000
222	A	270	LYS	1	0.983	0.996	14.016	-0.389	-0.389	0.000	0.000	0.000	0.000
223	A	271	VAL	0	-0.012	0.000	17.094	-0.026	-0.026	0.000	0.000	0.000	0.000
224	A	272	LEU	0	0.005	0.003	13.719	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	273	ALA	0	0.003	-0.003	14.620	-0.033	-0.033	0.000	0.000	0.000	0.000
226	A	274	GLU	-1	-0.948	-0.974	16.270	0.365	0.365	0.000	0.000	0.000	0.000
227	A	275	GLU	-1	-0.965	-0.976	19.988	0.199	0.199	0.000	0.000	0.000	0.000
228	A	276	SER	0	-0.096	-0.049	16.602	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	277	LYS	1	0.928	0.963	18.950	-0.267	-0.267	0.000	0.000	0.000	0.000
230	A	278	LEU	0	-0.019	0.008	13.106	0.006	0.006	0.000	0.000	0.000	0.000
231	A	279	GLY	0	0.026	0.010	13.424	0.026	0.026	0.000	0.000	0.000	0.000
232	A	280	ILE	0	0.077	0.038	9.551	0.088	0.088	0.000	0.000	0.000	0.000
233	A	281	PRO	0	-0.007	-0.016	7.039	0.171	0.171	0.000	0.000	0.000	0.000
234	A	282	ALA	0	-0.030	-0.022	7.191	0.178	0.178	0.000	0.000	0.000	0.000
235	A	283	THR	0	0.055	0.033	9.340	-0.171	-0.171	0.000	0.000	0.000	0.000
236	A	284	LYS	1	0.937	0.972	6.251	-3.288	-3.288	0.000	0.000	0.000	0.000
237	A	285	ARG	1	0.920	0.972	4.540	-1.435	-1.369	-0.001	-0.008	-0.057	0.000
238	A	286	VAL	0	0.003	0.010	6.804	-0.460	-0.460	0.000	0.000	0.000	0.000
239	A	287	LEU	0	0.033	0.020	10.319	-0.156	-0.156	0.000	0.000	0.000	0.000
240	A	288	TRP	0	0.003	0.001	4.830	-0.932	-0.932	0.000	0.000	0.000	0.000
241	A	289	SER	0	-0.054	-0.024	8.805	-0.264	-0.264	0.000	0.000	0.000	0.000
242	A	290	MET	0	0.020	0.003	10.796	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	291	THR	0	-0.026	-0.022	11.252	0.011	0.011	0.000	0.000	0.000	0.000
244	A	292	ARG	1	0.726	0.827	7.683	1.126	1.126	0.000	0.000	0.000	0.000
245	A	293	GLU	-1	-0.907	-0.938	13.261	-0.327	-0.327	0.000	0.000	0.000	0.000
246	A	294	TRP	0	-0.005	-0.011	15.280	0.044	0.044	0.000	0.000	0.000	0.000
247	A	295	GLU	-1	-0.775	-0.862	12.777	-0.551	-0.551	0.000	0.000	0.000	0.000
248	A	296	THR	0	0.040	0.026	17.100	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	297	VAL	0	-0.001	0.002	19.257	0.026	0.026	0.000	0.000	0.000	0.000
250	A	298	HIS	0	-0.050	-0.029	20.198	0.044	0.044	0.000	0.000	0.000	0.000
251	A	299	ASP	-1	-0.847	-0.937	19.967	-0.313	-0.313	0.000	0.000	0.000	0.000
252	A	300	GLU	-1	-0.976	-0.990	22.769	-0.174	-0.174	0.000	0.000	0.000	0.000
253	A	301	ILE	0	0.020	0.010	25.334	0.016	0.016	0.000	0.000	0.000	0.000
254	A	302	VAL	0	-0.001	-0.008	24.496	0.013	0.013	0.000	0.000	0.000	0.000
255	A	303	ALA	0	-0.030	-0.024	26.806	0.010	0.010	0.000	0.000	0.000	0.000
256	A	304	GLU	-1	-0.981	-0.978	28.633	-0.082	-0.082	0.000	0.000	0.000	0.000
257	A	305	LYS	1	0.925	0.962	30.002	0.081	0.081	0.000	0.000	0.000	0.000
258	A	306	ILE	0	-0.066	-0.040	29.121	0.006	0.006	0.000	0.000	0.000	0.000
259	A	307	ALA	0	-0.097	-0.043	32.622	0.004	0.004	0.000	0.000	0.000	0.000
260	A	308	SER	0	0.013	0.017	34.523	0.005	0.005	0.000	0.000	0.000	0.000
261	A	309	PRO	0	-0.036	-0.029	36.593	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	310	ASP	-1	-0.921	-0.957	39.825	-0.056	-0.056	0.000	0.000	0.000	0.000
263	A	311	GLY	0	-0.037	0.006	38.448	0.002	0.002	0.000	0.000	0.000	0.000
264	A	312	CYS	0	-0.019	-0.019	33.309	0.000	0.000	0.000	0.000	0.000	0.000
265	A	313	SER	0	-0.031	-0.064	35.999	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	314	GLU	-1	-0.915	-0.978	34.417	-0.086	-0.086	0.000	0.000	0.000	0.000
267	A	315	ALA	0	0.032	0.019	33.128	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	316	ALA	0	0.050	0.025	32.243	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	317	LYS	1	0.925	0.957	30.105	0.107	0.107	0.000	0.000	0.000	0.000
270	A	318	ALA	0	-0.011	0.002	28.454	-0.012	-0.012	0.000	0.000	0.000	0.000
271	A	319	TYR	0	-0.049	-0.074	27.657	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	320	MET	0	-0.019	0.003	26.298	0.002	0.002	0.000	0.000	0.000	0.000
273	A	321	LYS	1	0.844	0.915	21.140	0.252	0.252	0.000	0.000	0.000	0.000
274	A	322	GLY	0	0.033	-0.003	22.867	-0.015	-0.015	0.000	0.000	0.000	0.000
275	A	323	LEU	0	0.013	-0.005	22.658	0.004	0.004	0.000	0.000	0.000	0.000
276	A	324	GLU	-1	-0.827	-0.891	18.590	-0.289	-0.289	0.000	0.000	0.000	0.000
277	A	325	TYR	0	-0.009	-0.025	18.114	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	326	GLN	0	0.005	0.015	18.213	0.019	0.019	0.000	0.000	0.000	0.000
279	A	327	MET	0	-0.025	-0.001	15.865	0.026	0.026	0.000	0.000	0.000	0.000
280	A	328	SER	0	-0.023	-0.001	13.596	0.011	0.011	0.000	0.000	0.000	0.000
281	A	329	GLY	0	0.019	-0.006	13.428	-0.029	-0.029	0.000	0.000	0.000	0.000
282	A	330	ASN	0	0.008	0.010	14.475	0.049	0.049	0.000	0.000	0.000	0.000
283	A	331	GLU	-1	-0.807	-0.896	8.023	-0.663	-0.663	0.000	0.000	0.000	0.000
284	A	332	GLN	0	-0.008	-0.009	10.398	-0.009	-0.009	0.000	0.000	0.000	0.000
285	A	333	TRP	0	0.037	0.010	11.406	0.060	0.060	0.000	0.000	0.000	0.000
286	A	334	SER	0	-0.022	-0.018	11.054	0.082	0.082	0.000	0.000	0.000	0.000
287	A	335	LYS	1	0.759	0.895	5.043	0.927	0.927	0.000	0.000	0.000	0.000
288	A	336	THR	0	-0.096	-0.072	8.668	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	337	THR	0	0.042	0.064	11.335	-0.058	-0.058	0.000	0.000	0.000	0.000
290	A	338	ARG	1	0.868	0.931	12.015	-0.685	-0.685	0.000	0.000	0.000	0.000

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