FMO DATABASE

FMODB ID: 94992

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	OptAll
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	-4344628.846493
FMO2-HF: Nuclear repulsion	4225938.492419
FMO2-HF: Total energy	-118690.354075
FMO2-MP2: Total energy	-119031.768601

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.
-0.553	0.862	-0.009	-0.511	-0.894	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 : -0.040

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	0.006	0.001	3.890	-1.714	-0.571	-0.006	-0.451	-0.687	0.002
4	A	43	PRO	0	0.010	-0.008	6.497	0.548	0.548	0.000	0.000	0.000	0.000
5	A	44	THR	0	-0.001	-0.026	8.869	-0.019	-0.019	0.000	0.000	0.000	0.000
6	A	45	GLN	0	0.008	0.006	11.958	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	46	TRP	0	-0.022	-0.018	14.757	0.028	0.028	0.000	0.000	0.000	0.000
8	A	47	SER	0	-0.060	-0.045	14.449	0.030	0.030	0.000	0.000	0.000	0.000
9	A	48	TYR	0	0.012	0.016	13.539	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	49	LEU	0	-0.010	-0.002	16.498	-0.034	-0.034	0.000	0.000	0.000	0.000
11	A	50	CYS	0	-0.022	-0.016	19.414	0.025	0.025	0.000	0.000	0.000	0.000
12	A	51	HIS	0	0.041	0.018	21.121	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	52	PRO	0	0.022	0.007	24.920	0.007	0.007	0.000	0.000	0.000	0.000
14	A	53	ARG	1	0.835	0.915	26.738	-0.160	-0.160	0.000	0.000	0.000	0.000
15	A	54	VAL	0	0.000	-0.008	22.647	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	55	LYS	1	0.827	0.929	25.285	-0.236	-0.236	0.000	0.000	0.000	0.000
17	A	56	GLU	-1	-0.776	-0.903	27.410	0.180	0.180	0.000	0.000	0.000	0.000
18	A	57	VAL	0	0.012	0.011	28.732	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	58	GLN	0	-0.018	-0.028	23.651	0.010	0.010	0.000	0.000	0.000	0.000
20	A	59	ASP	-1	-0.973	-0.975	28.367	0.157	0.157	0.000	0.000	0.000	0.000
21	A	60	GLU	-1	-0.851	-0.909	31.250	0.143	0.143	0.000	0.000	0.000	0.000
22	A	61	VAL	0	-0.028	-0.018	30.254	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	62	ASP	-1	-0.825	-0.908	27.279	0.237	0.237	0.000	0.000	0.000	0.000
24	A	63	GLY	0	0.027	0.014	30.806	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	64	TYR	0	0.008	0.007	34.054	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	65	PHE	0	0.036	0.004	31.487	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	66	LEU	0	-0.079	-0.032	31.836	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	67	GLU	-1	-0.951	-0.956	35.262	0.104	0.104	0.000	0.000	0.000	0.000
29	A	68	ASN	0	-0.058	-0.041	37.932	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	69	TRP	0	0.054	0.027	34.012	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.820	0.896	37.079	-0.115	-0.115	0.000	0.000	0.000	0.000
32	A	71	PHE	0	0.032	0.027	30.760	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	72	PRO	0	0.022	0.018	33.689	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	73	SER	0	-0.013	-0.020	33.800	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	74	PHE	0	0.078	0.024	33.707	0.007	0.007	0.000	0.000	0.000	0.000
36	A	75	LYS	1	0.945	0.975	30.177	-0.117	-0.117	0.000	0.000	0.000	0.000
37	A	76	ALA	0	0.024	0.034	29.071	0.014	0.014	0.000	0.000	0.000	0.000
38	A	77	VAL	0	0.036	0.027	29.394	0.011	0.011	0.000	0.000	0.000	0.000
39	A	78	ARG	1	0.812	0.882	24.227	-0.217	-0.217	0.000	0.000	0.000	0.000
40	A	79	THR	0	-0.022	-0.026	24.364	0.016	0.016	0.000	0.000	0.000	0.000
41	A	80	PHE	0	0.014	0.008	24.613	0.022	0.022	0.000	0.000	0.000	0.000
42	A	81	LEU	0	0.022	0.008	25.416	0.015	0.015	0.000	0.000	0.000	0.000
43	A	82	ASP	-1	-0.862	-0.924	21.622	0.284	0.284	0.000	0.000	0.000	0.000
44	A	83	ALA	0	-0.042	-0.011	20.585	0.044	0.044	0.000	0.000	0.000	0.000
45	A	84	LYS	1	0.802	0.894	19.064	-0.383	-0.383	0.000	0.000	0.000	0.000
46	A	85	PHE	0	0.091	0.038	22.098	0.020	0.020	0.000	0.000	0.000	0.000
47	A	86	SER	0	0.041	-0.002	23.757	0.003	0.003	0.000	0.000	0.000	0.000
48	A	87	GLU	-1	-0.756	-0.851	19.928	0.408	0.408	0.000	0.000	0.000	0.000
49	A	88	VAL	0	-0.018	0.003	18.383	0.022	0.022	0.000	0.000	0.000	0.000
50	A	89	THR	0	0.020	-0.004	20.318	0.002	0.002	0.000	0.000	0.000	0.000
51	A	90	CYS	0	-0.062	-0.023	22.930	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	91	LEU	0	-0.042	-0.030	16.090	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	92	TYR	0	-0.007	-0.011	17.821	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	93	PHE	0	0.001	-0.003	21.077	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	94	PRO	0	-0.024	-0.013	21.103	-0.027	-0.027	0.000	0.000	0.000	0.000
56	A	95	LEU	0	-0.014	-0.012	24.085	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	96	ALA	0	-0.015	0.000	27.168	-0.016	-0.016	0.000	0.000	0.000	0.000
58	A	97	LEU	0	0.043	0.024	29.411	0.000	0.000	0.000	0.000	0.000	0.000
59	A	98	ASP	-1	-0.867	-0.953	31.942	0.163	0.163	0.000	0.000	0.000	0.000
60	A	99	ASP	-1	-0.890	-0.942	33.151	0.124	0.124	0.000	0.000	0.000	0.000
61	A	100	ARG	1	0.765	0.858	33.843	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	101	ILE	0	0.004	0.003	26.403	0.003	0.003	0.000	0.000	0.000	0.000
63	A	102	HIS	0	0.019	-0.006	29.992	0.015	0.015	0.000	0.000	0.000	0.000
64	A	103	PHE	0	0.035	0.021	31.950	0.002	0.002	0.000	0.000	0.000	0.000
65	A	104	ALA	0	0.037	0.027	28.442	0.001	0.001	0.000	0.000	0.000	0.000
66	A	105	CYS	0	-0.052	0.001	26.478	0.009	0.009	0.000	0.000	0.000	0.000
67	A	106	ARG	1	0.818	0.903	28.675	-0.146	-0.146	0.000	0.000	0.000	0.000
68	A	107	LEU	0	0.012	0.005	30.911	0.000	0.000	0.000	0.000	0.000	0.000
69	A	108	LEU	0	0.029	0.002	24.560	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	109	THR	0	-0.016	-0.011	27.622	0.010	0.010	0.000	0.000	0.000	0.000
71	A	110	VAL	0	-0.012	-0.019	28.548	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	111	LEU	0	-0.021	0.001	29.176	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	112	PHE	0	0.012	-0.002	22.580	0.001	0.001	0.000	0.000	0.000	0.000
74	A	113	LEU	0	-0.069	-0.023	27.587	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	114	ILE	0	-0.018	-0.013	30.475	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	115	ASP	-1	-0.852	-0.912	26.405	0.204	0.204	0.000	0.000	0.000	0.000
77	A	116	ASP	-1	-0.862	-0.913	28.288	0.175	0.175	0.000	0.000	0.000	0.000
78	A	117	VAL	0	-0.033	-0.029	29.530	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	118	LEU	0	-0.024	-0.009	32.115	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	119	GLU	-1	-0.882	-0.921	26.619	0.184	0.184	0.000	0.000	0.000	0.000
81	A	120	HIS	1	0.692	0.823	28.420	-0.177	-0.177	0.000	0.000	0.000	0.000
82	A	121	MET	0	-0.047	0.011	33.200	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	122	SER	0	-0.062	-0.064	35.777	0.002	0.002	0.000	0.000	0.000	0.000
84	A	123	PHE	0	0.013	-0.006	36.898	0.001	0.001	0.000	0.000	0.000	0.000
85	A	124	ALA	0	0.007	0.002	38.390	0.001	0.001	0.000	0.000	0.000	0.000
86	A	125	ASP	-1	-0.834	-0.881	39.563	0.084	0.084	0.000	0.000	0.000	0.000
87	A	126	GLY	0	0.065	0.019	37.234	0.001	0.001	0.000	0.000	0.000	0.000
88	A	127	GLU	-1	-0.825	-0.900	38.145	0.097	0.097	0.000	0.000	0.000	0.000
89	A	128	ALA	0	-0.046	-0.018	40.254	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	129	TYR	0	0.028	-0.002	36.535	0.000	0.000	0.000	0.000	0.000	0.000
91	A	130	ASN	0	0.057	0.002	35.499	0.004	0.004	0.000	0.000	0.000	0.000
92	A	131	ASN	0	-0.093	-0.056	39.383	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	132	ARG	1	0.705	0.846	40.534	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	133	LEU	0	0.005	0.001	37.995	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	134	ILE	0	-0.012	0.012	38.605	0.001	0.001	0.000	0.000	0.000	0.000
96	A	135	PRO	0	0.000	-0.007	41.247	0.000	0.000	0.000	0.000	0.000	0.000
97	A	136	ILE	0	-0.027	-0.009	42.987	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	137	SER	0	-0.012	-0.014	39.328	0.003	0.003	0.000	0.000	0.000	0.000
99	A	138	ARG	1	0.817	0.902	41.256	-0.083	-0.083	0.000	0.000	0.000	0.000
100	A	139	GLY	0	0.048	0.039	43.560	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	140	ASP	-1	-0.939	-0.966	46.308	0.074	0.074	0.000	0.000	0.000	0.000
102	A	141	VAL	0	-0.065	-0.036	47.433	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	142	LEU	0	0.004	0.005	47.316	0.003	0.003	0.000	0.000	0.000	0.000
104	A	143	PRO	0	-0.029	0.007	44.855	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	144	ASP	-1	-0.777	-0.864	46.777	0.073	0.073	0.000	0.000	0.000	0.000
106	A	145	ARG	1	0.782	0.837	44.430	-0.087	-0.087	0.000	0.000	0.000	0.000
107	A	146	THR	0	-0.076	-0.059	46.633	0.001	0.001	0.000	0.000	0.000	0.000
108	A	147	LYS	1	0.792	0.891	43.060	-0.078	-0.078	0.000	0.000	0.000	0.000
109	A	148	PRO	0	0.020	0.008	38.618	0.000	0.000	0.000	0.000	0.000	0.000
110	A	149	GLU	-1	-0.787	-0.885	37.847	0.108	0.108	0.000	0.000	0.000	0.000
111	A	150	GLU	-1	-0.778	-0.873	38.868	0.085	0.085	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.023	-0.029	41.712	0.001	0.001	0.000	0.000	0.000	0.000
113	A	152	ILE	0	-0.013	0.010	35.951	0.000	0.000	0.000	0.000	0.000	0.000
114	A	153	LEU	0	0.013	0.003	35.542	0.003	0.003	0.000	0.000	0.000	0.000
115	A	154	TYR	0	0.020	0.011	38.790	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	155	ASP	-1	-0.765	-0.843	40.986	0.097	0.097	0.000	0.000	0.000	0.000
117	A	156	LEU	0	-0.036	0.016	34.093	0.000	0.000	0.000	0.000	0.000	0.000
118	A	157	TRP	0	0.042	0.008	35.268	0.000	0.000	0.000	0.000	0.000	0.000
119	A	158	GLU	-1	-0.832	-0.886	40.003	0.083	0.083	0.000	0.000	0.000	0.000
120	A	159	SER	0	-0.070	-0.055	40.213	0.000	0.000	0.000	0.000	0.000	0.000
121	A	160	MET	0	-0.030	-0.009	34.974	0.001	0.001	0.000	0.000	0.000	0.000
122	A	161	ARG	1	0.798	0.858	39.485	-0.095	-0.095	0.000	0.000	0.000	0.000
123	A	162	ALA	0	-0.053	-0.024	42.561	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	163	HIS	0	-0.055	-0.015	39.018	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	164	ASP	-1	-0.732	-0.842	39.393	0.099	0.099	0.000	0.000	0.000	0.000
126	A	165	ALA	0	0.057	0.032	40.751	0.003	0.003	0.000	0.000	0.000	0.000
127	A	166	GLU	-1	-0.905	-0.924	41.497	0.083	0.083	0.000	0.000	0.000	0.000
128	A	167	LEU	0	0.014	-0.007	36.150	0.002	0.002	0.000	0.000	0.000	0.000
129	A	168	ALA	0	-0.020	0.004	37.037	0.007	0.007	0.000	0.000	0.000	0.000
130	A	169	ASN	0	0.014	-0.021	38.147	0.005	0.005	0.000	0.000	0.000	0.000
131	A	170	GLU	-1	-0.875	-0.910	36.258	0.108	0.108	0.000	0.000	0.000	0.000
132	A	171	VAL	0	-0.017	-0.005	32.533	0.006	0.006	0.000	0.000	0.000	0.000
133	A	172	LEU	0	-0.014	0.025	34.976	0.005	0.005	0.000	0.000	0.000	0.000
134	A	173	GLU	-1	-0.734	-0.860	36.746	0.099	0.099	0.000	0.000	0.000	0.000
135	A	174	PRO	0	-0.015	-0.002	32.260	0.002	0.002	0.000	0.000	0.000	0.000
136	A	175	THR	0	0.030	0.010	32.480	0.011	0.011	0.000	0.000	0.000	0.000
137	A	176	PHE	0	-0.001	-0.018	33.548	0.002	0.002	0.000	0.000	0.000	0.000
138	A	177	VAL	0	-0.048	-0.032	32.440	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	178	PHE	0	0.013	0.011	26.403	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	179	MET	0	0.017	0.014	31.266	0.000	0.000	0.000	0.000	0.000	0.000
141	A	180	ARG	1	0.829	0.895	33.165	-0.106	-0.106	0.000	0.000	0.000	0.000
142	A	181	ALA	0	-0.015	0.012	30.521	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	182	GLN	0	-0.024	-0.013	26.685	0.005	0.005	0.000	0.000	0.000	0.000
144	A	183	THR	0	-0.043	-0.023	31.193	0.000	0.000	0.000	0.000	0.000	0.000
145	A	184	ASP	-1	-0.864	-0.901	32.607	0.118	0.118	0.000	0.000	0.000	0.000
146	A	185	ARG	1	0.879	0.918	31.469	-0.117	-0.117	0.000	0.000	0.000	0.000
147	A	186	ALA	0	-0.046	-0.019	32.455	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	187	ARG	1	0.758	0.839	27.849	-0.146	-0.146	0.000	0.000	0.000	0.000
149	A	188	LEU	0	0.014	0.007	28.633	0.005	0.005	0.000	0.000	0.000	0.000
150	A	189	SER	0	0.017	0.007	24.786	0.008	0.008	0.000	0.000	0.000	0.000
151	A	190	ILE	0	-0.019	0.007	23.989	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	191	HIS	0	-0.041	-0.049	23.773	0.008	0.008	0.000	0.000	0.000	0.000
153	A	192	GLU	-1	-0.829	-0.905	23.327	0.050	0.050	0.000	0.000	0.000	0.000
154	A	193	LEU	0	-0.023	-0.024	18.221	0.016	0.016	0.000	0.000	0.000	0.000
155	A	194	GLY	0	-0.013	-0.014	21.864	0.016	0.016	0.000	0.000	0.000	0.000
156	A	195	HIS	0	0.000	-0.015	24.472	0.006	0.006	0.000	0.000	0.000	0.000
157	A	196	TYR	0	-0.031	-0.033	17.674	0.002	0.002	0.000	0.000	0.000	0.000
158	A	197	LEU	0	-0.012	-0.010	18.179	0.022	0.022	0.000	0.000	0.000	0.000
159	A	198	GLU	-1	-0.848	-0.905	21.930	0.087	0.087	0.000	0.000	0.000	0.000
160	A	199	TYR	0	-0.049	-0.028	23.320	0.008	0.008	0.000	0.000	0.000	0.000
161	A	200	ARG	1	0.866	0.925	19.572	-0.262	-0.262	0.000	0.000	0.000	0.000
162	A	201	GLU	-1	-0.834	-0.899	22.723	0.119	0.119	0.000	0.000	0.000	0.000
163	A	202	LYS	1	0.764	0.877	24.794	-0.103	-0.103	0.000	0.000	0.000	0.000
164	A	203	ASP	-1	-0.812	-0.899	22.545	0.252	0.252	0.000	0.000	0.000	0.000
165	A	204	VAL	0	0.042	0.004	25.603	0.008	0.008	0.000	0.000	0.000	0.000
166	A	205	GLY	0	0.045	0.039	25.001	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	206	LYS	1	0.839	0.917	20.002	-0.309	-0.309	0.000	0.000	0.000	0.000
168	A	207	ALA	0	0.001	0.013	24.319	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	208	LEU	0	-0.005	0.007	28.001	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	209	LEU	0	-0.016	-0.005	22.182	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	210	SER	0	0.033	0.001	25.751	0.001	0.001	0.000	0.000	0.000	0.000
172	A	211	ALA	0	-0.008	-0.001	27.463	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	212	LEU	0	0.012	0.002	28.022	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	213	MET	0	-0.038	0.039	25.775	0.005	0.005	0.000	0.000	0.000	0.000
175	A	214	ARG	1	0.851	0.916	28.746	-0.131	-0.131	0.000	0.000	0.000	0.000
176	A	215	PHE	0	0.027	0.025	32.202	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	216	SER	0	0.003	-0.026	29.538	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	217	MET	0	-0.062	-0.028	28.252	0.004	0.004	0.000	0.000	0.000	0.000
179	A	218	GLY	0	-0.023	0.008	31.746	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	219	LEU	0	-0.061	-0.022	30.505	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	220	ARG	1	0.776	0.829	34.970	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	221	LEU	0	-0.036	-0.006	33.422	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	222	SER	0	-0.014	-0.033	37.820	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	223	ALA	0	0.024	-0.006	38.503	0.004	0.004	0.000	0.000	0.000	0.000
185	A	224	ASP	-1	-0.885	-0.942	38.609	0.062	0.062	0.000	0.000	0.000	0.000
186	A	225	GLU	-1	-0.772	-0.835	35.786	0.081	0.081	0.000	0.000	0.000	0.000
187	A	226	LEU	0	0.008	0.002	33.766	0.005	0.005	0.000	0.000	0.000	0.000
188	A	227	GLN	0	-0.063	-0.014	34.005	0.007	0.007	0.000	0.000	0.000	0.000
189	A	228	ASP	-1	-0.837	-0.921	34.481	0.067	0.067	0.000	0.000	0.000	0.000
190	A	229	MET	0	-0.014	0.002	29.359	0.003	0.003	0.000	0.000	0.000	0.000
191	A	230	LYS	1	0.804	0.876	29.484	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	231	ALA	0	0.007	0.006	28.831	0.008	0.008	0.000	0.000	0.000	0.000
193	A	232	LEU	0	0.017	0.017	24.632	0.006	0.006	0.000	0.000	0.000	0.000
194	A	233	GLU	-1	-0.770	-0.856	24.588	0.152	0.152	0.000	0.000	0.000	0.000
195	A	234	ALA	0	0.014	0.012	24.533	0.020	0.020	0.000	0.000	0.000	0.000
196	A	235	ASN	0	-0.058	-0.041	20.745	0.009	0.009	0.000	0.000	0.000	0.000
197	A	236	CYS	0	-0.019	-0.006	20.431	0.028	0.028	0.000	0.000	0.000	0.000
198	A	237	ALA	0	0.021	0.005	19.756	0.040	0.040	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.863	0.938	19.117	-0.091	-0.091	0.000	0.000	0.000	0.000
200	A	239	GLN	0	-0.010	-0.019	13.778	0.052	0.052	0.000	0.000	0.000	0.000
201	A	240	LEU	0	0.042	0.010	15.116	0.078	0.078	0.000	0.000	0.000	0.000
202	A	241	SER	0	-0.051	-0.034	15.547	0.070	0.070	0.000	0.000	0.000	0.000
203	A	242	VAL	0	0.002	0.005	12.634	0.038	0.038	0.000	0.000	0.000	0.000
204	A	243	VAL	0	-0.003	0.003	10.394	0.117	0.117	0.000	0.000	0.000	0.000
205	A	244	ASN	0	-0.005	0.004	10.450	0.313	0.313	0.000	0.000	0.000	0.000
206	A	245	ASP	-1	-0.686	-0.793	12.084	0.443	0.443	0.000	0.000	0.000	0.000
207	A	246	ILE	0	-0.034	-0.024	6.653	0.014	0.014	0.000	0.000	0.000	0.000
208	A	247	TYR	0	-0.013	-0.005	4.518	-0.460	-0.361	-0.001	-0.022	-0.075	0.000
209	A	248	SER	0	-0.080	-0.044	8.925	-0.042	-0.042	0.000	0.000	0.000	0.000
210	A	249	TYR	0	0.003	-0.033	11.691	-0.070	-0.070	0.000	0.000	0.000	0.000
211	A	250	ASP	-1	-0.864	-0.924	9.571	0.713	0.713	0.000	0.000	0.000	0.000
212	A	251	LYS	1	0.850	0.937	12.703	-0.479	-0.479	0.000	0.000	0.000	0.000
213	A	252	GLU	-1	-0.878	-0.920	15.154	0.446	0.446	0.000	0.000	0.000	0.000
214	A	253	GLU	-1	-0.862	-0.904	15.351	0.117	0.117	0.000	0.000	0.000	0.000
215	A	254	GLU	-1	-0.940	-0.962	18.358	0.166	0.166	0.000	0.000	0.000	0.000
216	A	255	ALA	0	-0.091	-0.043	21.943	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	265	LEU	0	0.027	0.011	17.678	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	266	CYS	0	-0.011	-0.016	20.799	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	267	SER	0	0.005	-0.008	15.618	0.031	0.031	0.000	0.000	0.000	0.000
220	A	268	ALA	0	0.017	-0.002	14.958	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	269	VAL	0	-0.050	-0.017	11.363	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	270	LYS	1	0.880	0.933	14.031	-0.143	-0.143	0.000	0.000	0.000	0.000
223	A	271	VAL	0	0.029	0.019	17.245	-0.037	-0.037	0.000	0.000	0.000	0.000
224	A	272	LEU	0	0.021	0.004	14.093	-0.034	-0.034	0.000	0.000	0.000	0.000
225	A	273	ALA	0	-0.011	0.019	14.719	-0.046	-0.046	0.000	0.000	0.000	0.000
226	A	274	GLU	-1	-0.824	-0.880	16.330	0.023	0.023	0.000	0.000	0.000	0.000
227	A	275	GLU	-1	-0.858	-0.920	19.873	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	276	SER	0	-0.076	-0.060	16.712	-0.029	-0.029	0.000	0.000	0.000	0.000
229	A	277	LYS	1	0.796	0.882	19.101	0.026	0.026	0.000	0.000	0.000	0.000
230	A	278	LEU	0	-0.025	0.006	13.435	-0.041	-0.041	0.000	0.000	0.000	0.000
231	A	279	GLY	0	0.038	0.014	13.215	0.041	0.041	0.000	0.000	0.000	0.000
232	A	280	ILE	0	0.084	0.035	9.559	-0.072	-0.072	0.000	0.000	0.000	0.000
233	A	281	PRO	0	-0.009	-0.014	6.436	0.063	0.063	0.000	0.000	0.000	0.000
234	A	282	ALA	0	-0.063	-0.028	6.737	-0.112	-0.112	0.000	0.000	0.000	0.000
235	A	283	THR	0	0.047	0.015	9.398	-0.023	-0.023	0.000	0.000	0.000	0.000
236	A	284	LYS	1	0.881	0.922	6.783	-1.042	-1.042	0.000	0.000	0.000	0.000
237	A	285	ARG	1	0.931	0.977	4.761	1.378	1.453	-0.001	-0.009	-0.065	0.000
238	A	286	VAL	0	-0.002	0.009	7.648	-0.071	-0.071	0.000	0.000	0.000	0.000
239	A	287	LEU	0	0.034	0.015	10.833	0.008	0.008	0.000	0.000	0.000	0.000
240	A	288	TRP	0	0.018	0.019	4.592	-0.445	-0.347	-0.001	-0.029	-0.067	0.000
241	A	289	SER	0	-0.005	0.000	9.577	-0.045	-0.045	0.000	0.000	0.000	0.000
242	A	290	MET	0	-0.035	-0.017	11.526	0.034	0.034	0.000	0.000	0.000	0.000
243	A	291	THR	0	-0.032	-0.029	11.554	0.052	0.052	0.000	0.000	0.000	0.000
244	A	292	ARG	1	0.752	0.842	8.010	-0.431	-0.431	0.000	0.000	0.000	0.000
245	A	293	GLU	-1	-0.927	-0.943	13.620	-0.120	-0.120	0.000	0.000	0.000	0.000
246	A	294	TRP	0	-0.008	-0.016	15.351	0.016	0.016	0.000	0.000	0.000	0.000
247	A	295	GLU	-1	-0.746	-0.833	12.944	0.335	0.335	0.000	0.000	0.000	0.000
248	A	296	THR	0	-0.009	-0.004	17.189	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	297	VAL	0	0.024	0.006	19.369	0.003	0.003	0.000	0.000	0.000	0.000
250	A	298	HIS	0	-0.054	-0.049	20.393	0.012	0.012	0.000	0.000	0.000	0.000
251	A	299	ASP	-1	-0.793	-0.881	20.144	0.124	0.124	0.000	0.000	0.000	0.000
252	A	300	GLU	-1	-0.953	-0.976	22.993	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	301	ILE	0	0.011	0.006	25.450	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	302	VAL	0	0.002	-0.013	24.921	0.000	0.000	0.000	0.000	0.000	0.000
255	A	303	ALA	0	-0.052	-0.027	26.981	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	304	GLU	-1	-0.927	-0.962	28.726	0.048	0.048	0.000	0.000	0.000	0.000
257	A	305	LYS	1	0.809	0.895	30.847	-0.068	-0.068	0.000	0.000	0.000	0.000
258	A	306	ILE	0	-0.064	-0.043	29.040	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	307	ALA	0	-0.072	-0.029	32.766	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	308	SER	0	0.022	0.027	34.646	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	309	PRO	0	-0.037	-0.030	36.939	0.000	0.000	0.000	0.000	0.000	0.000
262	A	310	ASP	-1	-0.948	-0.963	40.064	0.037	0.037	0.000	0.000	0.000	0.000
263	A	311	GLY	0	-0.042	-0.006	38.671	0.002	0.002	0.000	0.000	0.000	0.000
264	A	312	CYS	0	0.001	-0.005	33.927	0.005	0.005	0.000	0.000	0.000	0.000
265	A	313	SER	0	-0.001	-0.018	36.609	0.001	0.001	0.000	0.000	0.000	0.000
266	A	314	GLU	-1	-0.921	-0.974	34.807	0.084	0.084	0.000	0.000	0.000	0.000
267	A	315	ALA	0	0.030	0.019	33.586	0.008	0.008	0.000	0.000	0.000	0.000
268	A	316	ALA	0	0.063	0.022	32.691	0.010	0.010	0.000	0.000	0.000	0.000
269	A	317	LYS	1	0.895	0.937	30.456	-0.062	-0.062	0.000	0.000	0.000	0.000
270	A	318	ALA	0	-0.010	0.001	28.924	0.010	0.010	0.000	0.000	0.000	0.000
271	A	319	TYR	0	-0.048	-0.051	28.137	0.018	0.018	0.000	0.000	0.000	0.000
272	A	320	MET	0	0.005	0.008	26.631	0.014	0.014	0.000	0.000	0.000	0.000
273	A	321	LYS	1	0.797	0.888	21.470	-0.186	-0.186	0.000	0.000	0.000	0.000
274	A	322	GLY	0	0.051	0.003	23.509	0.024	0.024	0.000	0.000	0.000	0.000
275	A	323	LEU	0	0.003	-0.007	22.877	0.031	0.031	0.000	0.000	0.000	0.000
276	A	324	GLU	-1	-0.782	-0.869	19.109	0.256	0.256	0.000	0.000	0.000	0.000
277	A	325	TYR	0	-0.009	0.000	18.501	0.038	0.038	0.000	0.000	0.000	0.000
278	A	326	GLN	0	0.030	0.008	18.747	0.064	0.064	0.000	0.000	0.000	0.000
279	A	327	MET	0	-0.019	0.016	16.306	0.054	0.054	0.000	0.000	0.000	0.000
280	A	328	SER	0	-0.020	-0.021	14.036	0.106	0.106	0.000	0.000	0.000	0.000
281	A	329	GLY	0	0.016	0.001	13.834	0.136	0.136	0.000	0.000	0.000	0.000
282	A	330	ASN	0	0.020	0.032	14.322	0.042	0.042	0.000	0.000	0.000	0.000
283	A	331	GLU	-1	-0.786	-0.868	8.293	1.653	1.653	0.000	0.000	0.000	0.000
284	A	332	GLN	0	-0.057	-0.035	10.317	0.390	0.390	0.000	0.000	0.000	0.000
285	A	333	TRP	0	0.050	0.016	11.797	0.098	0.098	0.000	0.000	0.000	0.000
286	A	334	SER	0	-0.026	-0.039	10.877	0.007	0.007	0.000	0.000	0.000	0.000
287	A	335	LYS	1	0.770	0.880	6.271	-2.931	-2.931	0.000	0.000	0.000	0.000
288	A	336	THR	0	-0.079	-0.035	8.642	0.096	0.096	0.000	0.000	0.000	0.000
289	A	337	THR	0	0.049	0.043	11.446	-0.218	-0.218	0.000	0.000	0.000	0.000
290	A	338	ARG	1	0.815	0.907	10.993	-0.942	-0.942	0.000	0.000	0.000	0.000

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