FMO DATABASE

FMODB ID: 9MM82

Calculation Name: 3T57-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T57

Chain ID: A

ChEMBL ID:

UniProt ID: Q9SU91

Base Structure: X-ray

Registration Date: 2023-09-27

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3725210.939971
FMO2-HF: Nuclear repulsion	3612421.709111
FMO2-HF: Total energy	-112789.230859
FMO2-MP2: Total energy	-113106.932849

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:LEU)

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

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.
-8.124	-3.655	5.585	-4.336	-5.716	-0.035

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.044 / q_NPA : -0.038

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	HIS	0	0.036	0.020	3.777	-0.523	1.006	-0.026	-0.621	-0.882	0.001
4	A	43	PRO	0	0.027	-0.002	6.368	0.205	0.205	0.000	0.000	0.000	0.000
5	A	44	SER	0	-0.055	-0.024	8.836	0.016	0.016	0.000	0.000	0.000	0.000
6	A	45	ALA	0	-0.040	-0.002	8.671	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	46	VAL	0	0.009	0.009	10.662	0.124	0.124	0.000	0.000	0.000	0.000
8	A	47	VAL	0	0.008	-0.001	7.871	-0.083	-0.083	0.000	0.000	0.000	0.000
9	A	48	HIS	0	0.006	0.013	11.280	0.100	0.100	0.000	0.000	0.000	0.000
10	A	49	PRO	0	0.002	-0.016	12.851	0.041	0.041	0.000	0.000	0.000	0.000
11	A	50	ASN	0	-0.030	-0.025	14.107	0.047	0.047	0.000	0.000	0.000	0.000
12	A	51	ALA	0	0.016	0.040	11.421	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	52	VAL	0	-0.027	-0.016	12.145	0.092	0.092	0.000	0.000	0.000	0.000
14	A	53	ILE	0	-0.007	-0.005	5.640	-0.141	-0.141	0.000	0.000	0.000	0.000
15	A	54	GLY	0	0.009	0.016	8.590	0.146	0.146	0.000	0.000	0.000	0.000
16	A	55	LYS	1	0.949	0.951	6.660	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	56	GLY	0	0.016	-0.008	3.420	-0.265	-0.013	0.028	-0.072	-0.207	0.000
18	A	57	VAL	0	0.000	0.032	3.966	-0.928	-0.319	0.007	-0.218	-0.398	-0.001
19	A	58	SER	0	-0.087	-0.031	2.034	-8.602	-7.019	5.563	-3.466	-3.680	-0.035
20	A	59	VAL	0	0.054	0.016	3.430	1.284	1.778	0.014	0.048	-0.555	0.000
21	A	60	GLY	0	0.027	0.016	5.754	-0.131	-0.129	-0.001	-0.007	0.006	0.000
22	A	61	PRO	0	-0.005	-0.022	7.674	0.124	0.124	0.000	0.000	0.000	0.000
23	A	62	TYR	0	0.015	-0.008	10.319	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	63	CYS	0	-0.068	0.017	10.014	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	64	THR	0	-0.035	-0.024	12.340	0.078	0.078	0.000	0.000	0.000	0.000
26	A	65	ILE	0	0.008	0.005	8.582	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	66	GLY	0	0.059	0.021	12.913	0.068	0.068	0.000	0.000	0.000	0.000
28	A	67	SER	0	-0.020	-0.036	14.832	0.009	0.009	0.000	0.000	0.000	0.000
29	A	68	SER	0	-0.011	0.004	16.890	0.020	0.020	0.000	0.000	0.000	0.000
30	A	69	VAL	0	0.021	0.028	12.873	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.927	0.972	13.274	0.082	0.082	0.000	0.000	0.000	0.000
32	A	71	LEU	0	-0.004	-0.008	8.374	-0.063	-0.063	0.000	0.000	0.000	0.000
33	A	72	GLY	0	0.039	0.019	10.525	0.051	0.051	0.000	0.000	0.000	0.000
34	A	73	ASN	0	0.037	-0.007	9.006	-0.074	-0.074	0.000	0.000	0.000	0.000
35	A	74	GLY	0	0.035	0.021	6.731	0.068	0.068	0.000	0.000	0.000	0.000
36	A	75	CYS	0	-0.052	0.016	7.689	0.011	0.011	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.921	0.962	5.926	0.676	0.676	0.000	0.000	0.000	0.000
38	A	77	LEU	0	0.034	0.016	7.270	0.266	0.266	0.000	0.000	0.000	0.000
39	A	78	TYR	0	-0.011	-0.017	8.082	-0.194	-0.194	0.000	0.000	0.000	0.000
40	A	79	PRO	0	0.007	-0.005	10.087	0.022	0.022	0.000	0.000	0.000	0.000
41	A	80	SER	0	0.008	-0.002	11.774	0.055	0.055	0.000	0.000	0.000	0.000
42	A	81	SER	0	-0.035	-0.005	11.758	0.019	0.019	0.000	0.000	0.000	0.000
43	A	82	HIS	0	0.040	0.013	13.615	0.010	0.010	0.000	0.000	0.000	0.000
44	A	83	VAL	0	-0.010	0.007	12.779	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	84	PHE	0	0.041	0.017	15.461	0.035	0.035	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.027	0.036	18.482	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	86	ASN	0	-0.072	-0.032	19.143	0.016	0.016	0.000	0.000	0.000	0.000
48	A	87	THR	0	-0.028	-0.053	16.882	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	88	GLU	-1	-0.902	-0.951	16.163	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	89	LEU	0	-0.008	-0.006	13.352	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	90	GLY	0	0.060	0.025	14.343	0.005	0.005	0.000	0.000	0.000	0.000
52	A	91	GLU	-1	-0.985	-1.010	12.384	-0.283	-0.283	0.000	0.000	0.000	0.000
53	A	92	SER	0	-0.028	-0.017	10.537	0.009	0.009	0.000	0.000	0.000	0.000
54	A	93	CYS	0	-0.028	0.024	11.586	0.053	0.053	0.000	0.000	0.000	0.000
55	A	94	VAL	0	-0.020	-0.020	11.159	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	95	LEU	0	0.016	0.017	11.776	0.087	0.087	0.000	0.000	0.000	0.000
57	A	96	MET	0	-0.015	-0.003	12.330	-0.094	-0.094	0.000	0.000	0.000	0.000
58	A	97	THR	0	-0.007	-0.021	14.104	0.006	0.006	0.000	0.000	0.000	0.000
59	A	98	GLY	0	0.025	0.004	15.488	0.028	0.028	0.000	0.000	0.000	0.000
60	A	99	ALA	0	-0.075	-0.009	15.963	0.026	0.026	0.000	0.000	0.000	0.000
61	A	100	VAL	0	0.013	-0.003	16.968	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	101	VAL	0	-0.009	-0.004	16.717	0.007	0.007	0.000	0.000	0.000	0.000
63	A	102	GLY	0	0.027	0.017	18.277	0.007	0.007	0.000	0.000	0.000	0.000
64	A	103	ASP	-1	-0.823	-0.942	20.753	-0.047	-0.047	0.000	0.000	0.000	0.000
65	A	104	GLU	-1	-0.947	-0.992	22.294	0.002	0.002	0.000	0.000	0.000	0.000
66	A	105	LEU	0	-0.060	-0.008	24.350	0.008	0.008	0.000	0.000	0.000	0.000
67	A	106	PRO	0	0.042	0.033	26.261	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	107	GLY	0	0.044	0.034	27.586	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	108	TYR	0	-0.003	-0.004	23.045	0.003	0.003	0.000	0.000	0.000	0.000
70	A	109	THR	0	0.022	0.004	20.469	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	110	PHE	0	-0.041	-0.017	20.537	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	111	ILE	0	0.001	-0.007	18.135	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	112	GLY	0	0.082	0.050	18.505	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	113	CYS	0	-0.057	-0.032	16.331	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	114	ASN	0	-0.009	-0.032	15.243	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	115	ASN	0	0.008	0.003	16.247	0.032	0.032	0.000	0.000	0.000	0.000
77	A	116	ILE	0	0.014	0.011	15.736	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	117	ILE	0	0.001	0.001	16.409	0.040	0.040	0.000	0.000	0.000	0.000
79	A	118	GLY	0	0.026	-0.005	16.949	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	119	HIS	0	0.024	-0.012	17.269	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	120	HIS	0	-0.003	-0.010	19.230	0.019	0.019	0.000	0.000	0.000	0.000
82	A	121	ALA	0	-0.039	0.018	20.529	0.018	0.018	0.000	0.000	0.000	0.000
83	A	122	VAL	0	-0.005	-0.003	20.990	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	123	VAL	0	0.000	-0.010	20.714	0.011	0.011	0.000	0.000	0.000	0.000
85	A	124	GLY	0	0.063	0.017	21.676	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	125	VAL	0	0.012	0.022	24.059	0.008	0.008	0.000	0.000	0.000	0.000
87	A	126	LYS	1	0.987	0.996	26.125	0.032	0.032	0.000	0.000	0.000	0.000
88	A	127	CYS	0	-0.071	0.011	29.659	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	128	GLN	0	0.014	-0.019	32.460	0.003	0.003	0.000	0.000	0.000	0.000
90	A	129	ASP	-1	-0.849	-0.922	35.392	-0.028	-0.028	0.000	0.000	0.000	0.000
91	A	130	LEU	0	0.031	-0.001	38.001	0.001	0.001	0.000	0.000	0.000	0.000
92	A	131	LYS	1	0.857	0.926	40.558	0.028	0.028	0.000	0.000	0.000	0.000
93	A	132	TYR	0	-0.053	-0.029	32.534	0.001	0.001	0.000	0.000	0.000	0.000
94	A	133	LYS	1	0.950	0.991	37.812	0.008	0.008	0.000	0.000	0.000	0.000
95	A	134	HIS	0	0.011	-0.013	33.866	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	135	GLY	0	-0.021	-0.013	33.551	0.002	0.002	0.000	0.000	0.000	0.000
97	A	136	ASP	-1	-0.869	-0.926	34.011	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	137	GLU	-1	-0.949	-0.967	30.490	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	138	CYS	0	-0.047	-0.017	29.657	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	139	PHE	0	-0.005	0.000	27.549	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	140	LEU	0	-0.003	0.002	23.697	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	141	CYS	0	-0.055	-0.021	24.683	0.001	0.001	0.000	0.000	0.000	0.000
103	A	142	ILE	0	-0.022	-0.010	22.127	0.002	0.002	0.000	0.000	0.000	0.000
104	A	143	GLY	0	0.061	0.050	22.706	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	144	ASN	0	0.006	-0.012	20.792	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	145	ASN	0	-0.019	-0.011	19.922	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	146	ASN	0	-0.008	0.006	20.989	0.023	0.023	0.000	0.000	0.000	0.000
108	A	147	GLU	-1	-0.907	-0.958	20.406	-0.219	-0.219	0.000	0.000	0.000	0.000
109	A	148	ILE	0	0.010	0.006	21.225	0.021	0.021	0.000	0.000	0.000	0.000
110	A	149	ARG	1	0.860	0.930	21.316	0.156	0.156	0.000	0.000	0.000	0.000
111	A	150	GLU	-1	-0.837	-0.925	22.377	-0.159	-0.159	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.020	-0.027	23.290	0.012	0.012	0.000	0.000	0.000	0.000
113	A	152	CYS	0	-0.053	0.024	24.643	0.013	0.013	0.000	0.000	0.000	0.000
114	A	153	SER	0	-0.011	0.004	25.314	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	154	ILE	0	0.021	0.007	24.255	0.006	0.006	0.000	0.000	0.000	0.000
116	A	155	HIS	0	-0.029	-0.027	26.340	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	156	ARG	1	0.807	0.891	24.850	0.044	0.044	0.000	0.000	0.000	0.000
118	A	157	SER	0	-0.033	0.007	28.971	0.002	0.002	0.000	0.000	0.000	0.000
119	A	158	SER	0	-0.054	-0.084	32.278	0.003	0.003	0.000	0.000	0.000	0.000
120	A	159	LYS	1	0.909	0.950	35.188	0.030	0.030	0.000	0.000	0.000	0.000
121	A	160	PRO	0	0.037	0.025	33.681	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	161	SER	0	0.006	0.001	34.211	0.000	0.000	0.000	0.000	0.000	0.000
123	A	162	ASP	-1	-0.867	-0.911	35.199	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	163	LYS	1	0.908	0.927	28.460	0.050	0.050	0.000	0.000	0.000	0.000
125	A	164	THR	0	-0.006	-0.008	28.995	0.003	0.003	0.000	0.000	0.000	0.000
126	A	165	VAL	0	-0.037	-0.024	28.731	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	166	ILE	0	-0.013	0.002	26.122	0.001	0.001	0.000	0.000	0.000	0.000
128	A	167	GLY	0	0.063	0.048	26.898	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	168	ASP	-1	-0.840	-0.923	25.131	-0.121	-0.121	0.000	0.000	0.000	0.000
130	A	169	ASN	0	-0.068	-0.060	24.378	0.013	0.013	0.000	0.000	0.000	0.000
131	A	170	ASN	0	-0.025	-0.008	25.661	0.014	0.014	0.000	0.000	0.000	0.000
132	A	171	LEU	0	0.004	0.011	25.138	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	172	ILE	0	-0.003	-0.010	25.824	0.012	0.012	0.000	0.000	0.000	0.000
134	A	173	MET	0	0.012	0.009	25.871	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	174	GLY	0	0.052	0.024	26.550	0.001	0.001	0.000	0.000	0.000	0.000
136	A	175	SER	0	-0.027	-0.032	27.284	0.011	0.011	0.000	0.000	0.000	0.000
137	A	176	CYS	0	-0.053	0.001	28.680	0.010	0.010	0.000	0.000	0.000	0.000
138	A	177	HIS	0	-0.016	-0.009	29.297	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	178	ILE	0	0.011	0.004	28.248	0.004	0.004	0.000	0.000	0.000	0.000
140	A	179	ALA	0	0.002	0.005	30.715	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	180	HIS	0	-0.003	-0.034	32.464	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	181	ASP	-1	-0.774	-0.857	32.754	-0.037	-0.037	0.000	0.000	0.000	0.000
143	A	182	CYS	0	-0.061	-0.001	32.633	0.002	0.002	0.000	0.000	0.000	0.000
144	A	183	LYS	1	0.812	0.910	32.737	0.045	0.045	0.000	0.000	0.000	0.000
145	A	184	ILE	0	-0.009	-0.006	30.690	0.002	0.002	0.000	0.000	0.000	0.000
146	A	185	GLY	0	0.055	0.045	31.223	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	186	ASP	-1	-0.829	-0.919	29.644	-0.092	-0.092	0.000	0.000	0.000	0.000
148	A	187	ARG	1	0.856	0.906	29.120	0.087	0.087	0.000	0.000	0.000	0.000
149	A	188	ASN	0	-0.012	0.023	30.377	0.009	0.009	0.000	0.000	0.000	0.000
150	A	189	ILE	0	-0.005	-0.002	29.925	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	190	PHE	0	0.010	0.005	30.376	0.007	0.007	0.000	0.000	0.000	0.000
152	A	191	ALA	0	0.041	0.000	30.820	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	192	ASN	0	0.009	-0.002	29.272	0.001	0.001	0.000	0.000	0.000	0.000
154	A	193	ASN	0	0.014	-0.002	31.696	0.003	0.003	0.000	0.000	0.000	0.000
155	A	194	THR	0	-0.012	0.011	33.110	0.007	0.007	0.000	0.000	0.000	0.000
156	A	195	LEU	0	-0.011	-0.007	33.459	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	196	LEU	0	0.001	0.005	33.102	0.004	0.004	0.000	0.000	0.000	0.000
158	A	197	ALA	0	0.045	0.023	35.298	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	198	GLY	0	0.035	0.003	36.769	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	199	HIS	1	0.856	0.910	36.816	0.040	0.040	0.000	0.000	0.000	0.000
161	A	200	VAL	0	0.016	0.033	36.983	0.002	0.002	0.000	0.000	0.000	0.000
162	A	201	VAL	0	-0.003	0.011	36.536	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	202	VAL	0	-0.048	-0.035	34.766	0.001	0.001	0.000	0.000	0.000	0.000
164	A	203	GLU	-1	-0.864	-0.935	35.493	-0.053	-0.053	0.000	0.000	0.000	0.000
165	A	204	ASP	-1	-0.858	-0.911	34.124	-0.071	-0.071	0.000	0.000	0.000	0.000
166	A	205	ASN	0	-0.026	-0.023	33.782	0.005	0.005	0.000	0.000	0.000	0.000
167	A	206	THR	0	-0.065	-0.035	35.077	0.003	0.003	0.000	0.000	0.000	0.000
168	A	207	HIS	0	-0.005	-0.006	34.629	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	208	THR	0	0.004	-0.014	35.352	0.004	0.004	0.000	0.000	0.000	0.000
170	A	209	ALA	0	0.013	0.007	35.692	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	210	GLY	0	0.002	0.003	35.788	0.000	0.000	0.000	0.000	0.000	0.000
172	A	211	ALA	0	-0.007	-0.014	36.118	0.004	0.004	0.000	0.000	0.000	0.000
173	A	212	SER	0	-0.014	0.001	37.626	0.005	0.005	0.000	0.000	0.000	0.000
174	A	213	VAL	0	0.010	0.002	38.069	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	214	VAL	0	-0.008	0.005	38.983	0.003	0.003	0.000	0.000	0.000	0.000
176	A	215	HIS	0	-0.028	-0.018	40.192	0.001	0.001	0.000	0.000	0.000	0.000
177	A	216	GLN	0	-0.006	-0.014	40.818	0.001	0.001	0.000	0.000	0.000	0.000
178	A	217	PHE	0	0.006	-0.021	41.016	0.002	0.002	0.000	0.000	0.000	0.000
179	A	218	CYS	0	-0.066	0.014	42.370	0.002	0.002	0.000	0.000	0.000	0.000
180	A	219	HIS	0	-0.007	-0.001	41.095	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	220	ILE	0	-0.032	-0.019	38.597	0.001	0.001	0.000	0.000	0.000	0.000
182	A	221	GLY	0	0.066	0.029	39.611	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	222	SER	0	0.060	0.008	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	223	PHE	0	-0.035	-0.024	37.910	0.004	0.004	0.000	0.000	0.000	0.000
185	A	224	ALA	0	0.012	0.043	39.957	0.001	0.001	0.000	0.000	0.000	0.000
186	A	225	PHE	0	-0.039	-0.030	39.120	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	226	ILE	0	0.017	0.013	39.664	0.004	0.004	0.000	0.000	0.000	0.000
188	A	227	GLY	0	0.035	0.012	40.583	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	228	GLY	0	-0.009	0.000	40.630	0.000	0.000	0.000	0.000	0.000	0.000
190	A	229	GLY	0	0.000	-0.001	40.745	0.003	0.003	0.000	0.000	0.000	0.000
191	A	230	SER	0	-0.071	-0.034	42.430	0.004	0.004	0.000	0.000	0.000	0.000
192	A	231	VAL	0	0.018	0.015	42.655	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	232	VAL	0	0.024	0.006	42.913	0.003	0.003	0.000	0.000	0.000	0.000
194	A	233	SER	0	0.018	-0.013	44.429	0.000	0.000	0.000	0.000	0.000	0.000
195	A	234	GLN	0	-0.049	-0.042	46.997	0.002	0.002	0.000	0.000	0.000	0.000
196	A	235	ASP	-1	-0.656	-0.803	45.297	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	236	VAL	0	-0.024	-0.014	43.345	0.001	0.001	0.000	0.000	0.000	0.000
198	A	237	PRO	0	0.028	0.012	44.204	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.970	0.972	41.982	0.044	0.044	0.000	0.000	0.000	0.000
200	A	239	TYR	0	-0.006	-0.004	43.095	0.002	0.002	0.000	0.000	0.000	0.000
201	A	240	MET	0	-0.045	0.014	44.780	0.001	0.001	0.000	0.000	0.000	0.000
202	A	241	MET	0	-0.012	0.001	44.361	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	242	VAL	0	0.002	0.018	44.194	0.003	0.003	0.000	0.000	0.000	0.000
204	A	243	ALA	0	0.005	-0.015	45.251	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	244	GLY	0	0.026	0.023	46.332	0.002	0.002	0.000	0.000	0.000	0.000
206	A	245	GLU	-1	-0.867	-0.944	48.047	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	246	ARG	1	0.960	0.985	47.445	0.029	0.029	0.000	0.000	0.000	0.000
208	A	247	ALA	0	-0.045	-0.009	46.380	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	GLU	-1	-0.950	-0.963	48.500	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	249	LEU	0	-0.028	-0.036	48.727	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	250	ARG	1	0.874	0.932	49.349	0.037	0.037	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.026	0.023	50.573	0.001	0.001	0.000	0.000	0.000	0.000
213	A	252	LEU	0	-0.019	-0.018	48.152	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	253	ASN	0	0.007	-0.019	40.655	0.000	0.000	0.000	0.000	0.000	0.000
215	A	254	LEU	0	-0.029	-0.034	44.315	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	255	GLU	-1	-0.926	-0.965	41.558	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	256	GLY	0	0.039	0.021	40.171	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	257	LEU	0	0.006	0.001	40.598	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	258	ARG	1	0.946	0.960	42.751	0.046	0.046	0.000	0.000	0.000	0.000
220	A	259	ARG	1	0.910	0.962	37.783	0.066	0.066	0.000	0.000	0.000	0.000
221	A	260	ASN	0	-0.057	-0.030	36.601	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	261	GLY	0	0.008	0.018	39.144	0.001	0.001	0.000	0.000	0.000	0.000
223	A	262	PHE	0	0.001	0.019	41.301	0.002	0.002	0.000	0.000	0.000	0.000
224	A	263	THR	0	-0.008	-0.013	44.535	0.001	0.001	0.000	0.000	0.000	0.000
225	A	264	MET	0	0.013	-0.017	47.623	0.000	0.000	0.000	0.000	0.000	0.000
226	A	265	SER	0	-0.010	-0.014	50.708	0.000	0.000	0.000	0.000	0.000	0.000
227	A	266	GLU	-1	-0.779	-0.867	46.259	-0.041	-0.041	0.000	0.000	0.000	0.000
228	A	267	MET	0	0.019	0.008	47.213	0.000	0.000	0.000	0.000	0.000	0.000
229	A	268	LYS	1	0.843	0.931	50.188	0.029	0.029	0.000	0.000	0.000	0.000
230	A	269	SER	0	0.062	0.027	52.954	0.001	0.001	0.000	0.000	0.000	0.000
231	A	270	LEU	0	0.037	0.023	47.666	0.001	0.001	0.000	0.000	0.000	0.000
232	A	271	ARG	1	0.922	0.946	52.100	0.035	0.035	0.000	0.000	0.000	0.000
233	A	272	ALA	0	-0.036	-0.007	54.065	0.001	0.001	0.000	0.000	0.000	0.000
234	A	273	ALA	0	0.063	0.032	54.085	0.001	0.001	0.000	0.000	0.000	0.000
235	A	274	TYR	0	-0.009	-0.009	51.577	0.001	0.001	0.000	0.000	0.000	0.000
236	A	275	ARG	1	0.950	0.957	54.973	0.029	0.029	0.000	0.000	0.000	0.000
237	A	276	LYS	1	0.945	0.984	58.434	0.023	0.023	0.000	0.000	0.000	0.000
238	A	277	ILE	0	-0.002	0.026	55.451	0.001	0.001	0.000	0.000	0.000	0.000
239	A	278	PHE	0	-0.017	-0.028	52.744	0.001	0.001	0.000	0.000	0.000	0.000
240	A	279	MET	0	-0.095	-0.038	57.936	0.000	0.000	0.000	0.000	0.000	0.000
241	A	280	SER	0	0.034	0.028	60.764	0.000	0.000	0.000	0.000	0.000	0.000
242	A	281	THR	0	-0.045	-0.036	63.829	0.000	0.000	0.000	0.000	0.000	0.000
243	A	282	GLU	-1	-0.897	-0.942	66.018	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	283	THR	0	-0.030	-0.009	67.592	0.001	0.001	0.000	0.000	0.000	0.000
245	A	284	VAL	0	-0.003	-0.002	65.948	0.000	0.000	0.000	0.000	0.000	0.000
246	A	285	SER	0	-0.001	-0.001	66.855	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	286	LEU	0	-0.044	-0.026	65.769	0.000	0.000	0.000	0.000	0.000	0.000
248	A	287	SER	0	0.094	0.036	64.557	0.000	0.000	0.000	0.000	0.000	0.000
249	A	288	PHE	0	-0.058	-0.021	55.128	0.000	0.000	0.000	0.000	0.000	0.000
250	A	289	GLU	-1	-0.884	-0.959	59.450	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	290	GLU	-1	-0.883	-0.930	60.817	-0.018	-0.018	0.000	0.000	0.000	0.000
252	A	291	ARG	1	0.915	0.968	60.237	0.023	0.023	0.000	0.000	0.000	0.000
253	A	292	LEU	0	-0.059	-0.032	55.561	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	293	THR	0	0.043	0.007	58.992	0.000	0.000	0.000	0.000	0.000	0.000
255	A	294	GLU	-1	-0.958	-0.977	61.449	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	295	LEU	0	-0.057	-0.036	55.382	0.000	0.000	0.000	0.000	0.000	0.000
257	A	296	GLU	-1	-0.938	-0.987	57.742	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	297	GLN	0	-0.029	-0.011	59.110	0.000	0.000	0.000	0.000	0.000	0.000
259	A	298	ASP	-1	-0.892	-0.933	60.614	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	299	GLN	0	-0.004	-0.017	59.905	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	300	GLU	-1	-0.974	-0.971	59.254	-0.025	-0.025	0.000	0.000	0.000	0.000
262	A	301	LEU	0	-0.017	-0.019	56.527	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	302	TYR	0	-0.004	-0.006	54.312	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	303	SER	0	-0.034	-0.012	54.599	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	304	VAL	0	-0.020	-0.005	50.843	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	305	PRO	0	0.051	0.010	47.818	0.000	0.000	0.000	0.000	0.000	0.000
267	A	306	ALA	0	0.005	0.005	47.163	0.000	0.000	0.000	0.000	0.000	0.000
268	A	307	VAL	0	0.015	0.002	48.124	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	308	SER	0	0.021	0.029	50.645	0.000	0.000	0.000	0.000	0.000	0.000
270	A	309	ALA	0	0.015	0.002	45.753	0.000	0.000	0.000	0.000	0.000	0.000
271	A	310	MET	0	-0.070	-0.035	47.750	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	311	LEU	0	0.007	0.002	48.919	0.000	0.000	0.000	0.000	0.000	0.000
273	A	312	GLN	0	-0.021	-0.015	48.321	0.002	0.002	0.000	0.000	0.000	0.000
274	A	313	SER	0	-0.018	-0.009	46.181	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	314	ILE	0	-0.036	-0.022	47.653	0.000	0.000	0.000	0.000	0.000	0.000
276	A	315	ARG	1	0.977	0.987	50.673	0.025	0.025	0.000	0.000	0.000	0.000
277	A	316	ASP	-1	-0.817	-0.886	46.821	-0.031	-0.031	0.000	0.000	0.000	0.000
278	A	317	SER	0	-0.075	-0.048	47.820	0.000	0.000	0.000	0.000	0.000	0.000
279	A	318	PHE	0	-0.075	-0.048	49.600	0.000	0.000	0.000	0.000	0.000	0.000
280	A	319	THR	0	-0.032	-0.003	49.554	0.001	0.001	0.000	0.000	0.000	0.000
281	A	320	GLU	-1	-0.887	-0.962	50.582	-0.021	-0.021	0.000	0.000	0.000	0.000
282	A	321	SER	0	-0.032	-0.018	47.777	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	322	ARG	1	0.810	0.921	45.370	0.034	0.034	0.000	0.000	0.000	0.000
284	A	323	ARG	1	0.880	0.932	45.952	0.034	0.034	0.000	0.000	0.000	0.000
285	A	324	GLY	0	0.054	0.046	49.468	0.000	0.000	0.000	0.000	0.000	0.000
286	A	325	ILE	0	-0.008	-0.006	49.490	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	326	CYS	0	-0.067	-0.033	47.658	0.001	0.001	0.000	0.000	0.000	0.000
288	A	327	LYS	1	0.974	1.000	50.662	0.028	0.028	0.000	0.000	0.000	0.000

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