FMO DATABASE

FMODB ID: M99NZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3727420.826862
FMO2-HF: Nuclear repulsion	3614630.562378
FMO2-HF: Total energy	-112790.264484
FMO2-MP2: Total energy	-113108.051864

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.
-7.471	-3.502	5.421	-4.074	-5.315	-0.034

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 : -0.045 / q_NPA : -0.037

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	0.029	0.034	3.777	-0.472	1.050	-0.025	-0.624	-0.873	0.001
4	A	43	PRO	0	0.027	-0.001	6.385	0.208	0.208	0.000	0.000	0.000	0.000
5	A	44	SER	0	-0.041	-0.036	8.848	0.013	0.013	0.000	0.000	0.000	0.000
6	A	45	ALA	0	-0.062	-0.012	8.645	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	46	VAL	0	0.014	0.008	10.662	0.121	0.121	0.000	0.000	0.000	0.000
8	A	47	VAL	0	0.003	-0.003	7.910	-0.078	-0.078	0.000	0.000	0.000	0.000
9	A	48	HIS	0	0.015	0.018	11.282	0.100	0.100	0.000	0.000	0.000	0.000
10	A	49	PRO	0	-0.002	-0.016	12.852	0.041	0.041	0.000	0.000	0.000	0.000
11	A	50	ASN	0	-0.031	-0.023	14.107	0.051	0.051	0.000	0.000	0.000	0.000
12	A	51	ALA	0	0.009	0.035	11.444	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	52	VAL	0	-0.025	-0.015	12.145	0.090	0.090	0.000	0.000	0.000	0.000
14	A	53	ILE	0	-0.010	-0.008	5.712	-0.132	-0.132	0.000	0.000	0.000	0.000
15	A	54	GLY	0	0.008	0.019	8.588	0.144	0.144	0.000	0.000	0.000	0.000
16	A	55	LYS	1	0.964	0.959	6.658	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	56	GLY	0	0.013	-0.009	3.427	-0.240	-0.021	0.018	-0.061	-0.177	0.000
18	A	57	VAL	0	-0.012	0.027	4.229	-0.788	-0.271	0.002	-0.174	-0.344	0.000
19	A	58	SER	0	-0.071	-0.024	2.033	-8.177	-6.954	5.415	-3.248	-3.390	-0.035
20	A	59	VAL	0	0.053	0.017	3.436	1.223	1.709	0.012	0.040	-0.538	0.000
21	A	60	GLY	0	0.035	0.023	5.754	-0.162	-0.160	-0.001	-0.007	0.007	0.000
22	A	61	PRO	0	0.009	-0.013	7.705	0.117	0.117	0.000	0.000	0.000	0.000
23	A	62	TYR	0	0.012	-0.009	10.254	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	63	CYS	0	-0.063	0.010	10.192	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	64	THR	0	-0.030	-0.025	12.343	0.075	0.075	0.000	0.000	0.000	0.000
26	A	65	ILE	0	0.009	0.003	8.525	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	66	GLY	0	0.064	0.025	12.914	0.066	0.066	0.000	0.000	0.000	0.000
28	A	67	SER	0	-0.008	-0.029	14.832	0.012	0.012	0.000	0.000	0.000	0.000
29	A	68	SER	0	-0.029	-0.009	16.890	0.026	0.026	0.000	0.000	0.000	0.000
30	A	69	VAL	0	0.017	0.027	12.994	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	70	LYS	1	0.823	0.905	13.267	0.084	0.084	0.000	0.000	0.000	0.000
32	A	71	LEU	0	0.003	-0.002	8.421	-0.062	-0.062	0.000	0.000	0.000	0.000
33	A	72	GLY	0	0.051	0.023	10.523	0.049	0.049	0.000	0.000	0.000	0.000
34	A	73	ASN	0	-0.019	-0.041	9.026	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	74	GLY	0	0.027	0.018	6.916	0.063	0.063	0.000	0.000	0.000	0.000
36	A	75	CYS	0	-0.073	0.003	7.911	0.013	0.013	0.000	0.000	0.000	0.000
37	A	76	LYS	1	0.913	0.951	5.603	0.772	0.772	0.000	0.000	0.000	0.000
38	A	77	LEU	0	0.031	0.017	7.301	0.258	0.258	0.000	0.000	0.000	0.000
39	A	78	TYR	0	-0.010	-0.019	8.146	-0.203	-0.203	0.000	0.000	0.000	0.000
40	A	79	PRO	0	0.006	-0.003	10.390	0.014	0.014	0.000	0.000	0.000	0.000
41	A	80	SER	0	0.014	0.007	11.861	0.039	0.039	0.000	0.000	0.000	0.000
42	A	81	SER	0	-0.037	-0.004	11.782	0.023	0.023	0.000	0.000	0.000	0.000
43	A	82	HIS	0	0.028	0.013	13.617	0.009	0.009	0.000	0.000	0.000	0.000
44	A	83	VAL	0	-0.015	0.004	13.001	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	84	PHE	0	0.036	0.015	15.462	0.033	0.033	0.000	0.000	0.000	0.000
46	A	85	GLY	0	0.035	0.027	18.483	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	86	ASN	0	-0.073	-0.031	19.143	0.015	0.015	0.000	0.000	0.000	0.000
48	A	87	THR	0	-0.017	-0.032	16.835	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	88	GLU	-1	-0.828	-0.895	16.155	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	89	LEU	0	-0.008	0.000	13.371	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	90	GLY	0	0.069	0.028	14.342	0.006	0.006	0.000	0.000	0.000	0.000
52	A	91	GLU	-1	-0.895	-0.954	12.621	-0.268	-0.268	0.000	0.000	0.000	0.000
53	A	92	SER	0	-0.026	-0.017	10.746	0.011	0.011	0.000	0.000	0.000	0.000
54	A	93	CYS	0	-0.039	0.015	11.798	0.048	0.048	0.000	0.000	0.000	0.000
55	A	94	VAL	0	-0.020	-0.022	11.272	-0.131	-0.131	0.000	0.000	0.000	0.000
56	A	95	LEU	0	0.018	0.020	11.798	0.084	0.084	0.000	0.000	0.000	0.000
57	A	96	MET	0	-0.021	-0.009	12.373	-0.091	-0.091	0.000	0.000	0.000	0.000
58	A	97	THR	0	-0.005	-0.024	14.227	0.005	0.005	0.000	0.000	0.000	0.000
59	A	98	GLY	0	0.025	0.005	15.557	0.028	0.028	0.000	0.000	0.000	0.000
60	A	99	ALA	0	-0.079	-0.012	15.976	0.026	0.026	0.000	0.000	0.000	0.000
61	A	100	VAL	0	0.013	-0.002	16.969	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	101	VAL	0	-0.009	-0.005	16.702	0.007	0.007	0.000	0.000	0.000	0.000
63	A	102	GLY	0	0.025	0.017	18.278	0.007	0.007	0.000	0.000	0.000	0.000
64	A	103	ASP	-1	-0.811	-0.928	20.753	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	104	GLU	-1	-0.938	-0.987	22.048	0.003	0.003	0.000	0.000	0.000	0.000
66	A	105	LEU	0	-0.053	-0.004	24.351	0.008	0.008	0.000	0.000	0.000	0.000
67	A	106	PRO	0	0.038	0.024	26.262	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	107	GLY	0	0.058	0.039	27.586	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	108	TYR	0	0.012	-0.002	23.104	0.002	0.002	0.000	0.000	0.000	0.000
70	A	109	THR	0	0.031	0.009	20.532	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	110	PHE	0	-0.039	-0.020	20.536	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	111	ILE	0	-0.002	-0.006	18.167	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	112	GLY	0	0.068	0.047	18.504	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	113	CYS	0	-0.081	-0.051	16.577	-0.024	-0.024	0.000	0.000	0.000	0.000
75	A	114	ASN	0	0.004	-0.024	15.392	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	115	ASN	0	-0.009	-0.008	16.440	0.031	0.031	0.000	0.000	0.000	0.000
77	A	116	ILE	0	0.017	0.012	15.857	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	117	ILE	0	-0.001	-0.002	16.422	0.038	0.038	0.000	0.000	0.000	0.000
79	A	118	GLY	0	0.039	0.003	16.979	-0.032	-0.032	0.000	0.000	0.000	0.000
80	A	119	HIS	0	0.024	-0.011	16.949	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	120	HIS	0	-0.011	-0.016	19.282	0.022	0.022	0.000	0.000	0.000	0.000
82	A	121	ALA	0	-0.046	0.016	20.585	0.018	0.018	0.000	0.000	0.000	0.000
83	A	122	VAL	0	-0.001	-0.001	21.033	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	123	VAL	0	0.004	-0.008	20.739	0.011	0.011	0.000	0.000	0.000	0.000
85	A	124	GLY	0	0.063	0.011	21.677	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	125	VAL	0	0.008	0.017	24.060	0.008	0.008	0.000	0.000	0.000	0.000
87	A	126	LYS	1	0.980	0.992	26.126	0.032	0.032	0.000	0.000	0.000	0.000
88	A	127	CYS	0	-0.065	0.010	29.660	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	128	GLN	0	0.018	-0.016	32.461	0.002	0.002	0.000	0.000	0.000	0.000
90	A	129	ASP	-1	-0.825	-0.891	35.393	-0.027	-0.027	0.000	0.000	0.000	0.000
91	A	130	LEU	0	0.033	0.002	38.002	0.001	0.001	0.000	0.000	0.000	0.000
92	A	131	LYS	1	0.826	0.898	40.559	0.028	0.028	0.000	0.000	0.000	0.000
93	A	132	TYR	0	-0.056	-0.028	32.755	0.001	0.001	0.000	0.000	0.000	0.000
94	A	133	LYS	1	0.855	0.930	37.819	0.008	0.008	0.000	0.000	0.000	0.000
95	A	134	HIS	0	0.038	0.000	33.553	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	135	GLY	0	-0.010	-0.008	33.547	0.002	0.002	0.000	0.000	0.000	0.000
97	A	136	ASP	-1	-0.855	-0.901	34.011	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	137	GLU	-1	-0.906	-0.953	29.999	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	138	CYS	0	-0.065	-0.021	29.510	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	139	PHE	0	-0.003	0.002	27.462	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	140	LEU	0	-0.005	0.007	23.834	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	141	CYS	0	-0.071	-0.033	24.692	0.002	0.002	0.000	0.000	0.000	0.000
103	A	142	ILE	0	-0.005	-0.003	22.135	0.002	0.002	0.000	0.000	0.000	0.000
104	A	143	GLY	0	0.074	0.055	22.705	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	144	ASN	0	-0.034	-0.033	21.055	-0.027	-0.027	0.000	0.000	0.000	0.000
106	A	145	ASN	0	-0.022	-0.012	20.138	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	146	ASN	0	-0.016	0.001	21.171	0.022	0.022	0.000	0.000	0.000	0.000
108	A	147	GLU	-1	-0.863	-0.927	20.611	-0.210	-0.210	0.000	0.000	0.000	0.000
109	A	148	ILE	0	0.006	0.004	21.234	0.020	0.020	0.000	0.000	0.000	0.000
110	A	149	ARG	1	0.812	0.893	21.338	0.156	0.156	0.000	0.000	0.000	0.000
111	A	150	GLU	-1	-0.820	-0.906	22.422	-0.154	-0.154	0.000	0.000	0.000	0.000
112	A	151	PHE	0	-0.016	-0.024	23.334	0.012	0.012	0.000	0.000	0.000	0.000
113	A	152	CYS	0	-0.054	0.017	24.620	0.013	0.013	0.000	0.000	0.000	0.000
114	A	153	SER	0	-0.009	0.000	25.352	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	154	ILE	0	0.002	0.005	24.248	0.006	0.006	0.000	0.000	0.000	0.000
116	A	155	HIS	0	-0.021	-0.026	26.341	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	156	ARG	1	0.806	0.894	24.828	0.044	0.044	0.000	0.000	0.000	0.000
118	A	157	SER	0	-0.033	0.005	28.972	0.002	0.002	0.000	0.000	0.000	0.000
119	A	158	SER	0	-0.083	-0.096	32.278	0.003	0.003	0.000	0.000	0.000	0.000
120	A	159	LYS	1	0.762	0.871	35.134	0.033	0.033	0.000	0.000	0.000	0.000
121	A	160	PRO	0	0.056	0.031	33.676	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	161	SER	0	0.013	0.003	34.211	0.000	0.000	0.000	0.000	0.000	0.000
123	A	162	ASP	-1	-0.793	-0.873	35.199	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	163	LYS	1	0.931	0.942	28.000	0.049	0.049	0.000	0.000	0.000	0.000
125	A	164	THR	0	-0.014	-0.001	29.004	0.003	0.003	0.000	0.000	0.000	0.000
126	A	165	VAL	0	-0.037	-0.022	28.731	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	166	ILE	0	-0.003	0.004	26.039	0.001	0.001	0.000	0.000	0.000	0.000
128	A	167	GLY	0	0.061	0.050	26.898	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	168	ASP	-1	-0.778	-0.879	25.378	-0.122	-0.122	0.000	0.000	0.000	0.000
130	A	169	ASN	0	-0.043	-0.044	24.129	0.011	0.011	0.000	0.000	0.000	0.000
131	A	170	ASN	0	-0.032	-0.010	25.823	0.013	0.013	0.000	0.000	0.000	0.000
132	A	171	LEU	0	0.002	0.012	25.202	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	172	ILE	0	-0.003	-0.012	25.913	0.012	0.012	0.000	0.000	0.000	0.000
134	A	173	MET	0	0.031	0.011	25.889	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	174	GLY	0	0.063	0.037	26.585	0.001	0.001	0.000	0.000	0.000	0.000
136	A	175	SER	0	-0.025	-0.033	27.329	0.009	0.009	0.000	0.000	0.000	0.000
137	A	176	CYS	0	-0.070	-0.009	28.721	0.010	0.010	0.000	0.000	0.000	0.000
138	A	177	HIS	0	-0.028	-0.015	29.327	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	178	ILE	0	0.016	0.003	28.284	0.003	0.003	0.000	0.000	0.000	0.000
140	A	179	ALA	0	0.014	0.013	30.716	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	180	HIS	0	0.014	-0.020	32.470	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	181	ASP	-1	-0.735	-0.848	32.740	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	182	CYS	0	-0.053	0.002	32.564	0.002	0.002	0.000	0.000	0.000	0.000
144	A	183	LYS	1	0.778	0.878	32.737	0.044	0.044	0.000	0.000	0.000	0.000
145	A	184	ILE	0	-0.005	-0.004	30.770	0.002	0.002	0.000	0.000	0.000	0.000
146	A	185	GLY	0	0.052	0.043	31.237	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	186	ASP	-1	-0.791	-0.899	29.859	-0.089	-0.089	0.000	0.000	0.000	0.000
148	A	187	ARG	1	0.758	0.854	29.305	0.083	0.083	0.000	0.000	0.000	0.000
149	A	188	ASN	0	-0.021	0.021	30.532	0.008	0.008	0.000	0.000	0.000	0.000
150	A	189	ILE	0	-0.007	-0.005	30.094	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	190	PHE	0	-0.004	-0.001	30.751	0.007	0.007	0.000	0.000	0.000	0.000
152	A	191	ALA	0	0.042	0.003	30.836	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	192	ASN	0	0.016	0.002	29.271	0.001	0.001	0.000	0.000	0.000	0.000
154	A	193	ASN	0	0.005	-0.008	31.725	0.004	0.004	0.000	0.000	0.000	0.000
155	A	194	THR	0	-0.009	0.016	33.150	0.007	0.007	0.000	0.000	0.000	0.000
156	A	195	LEU	0	-0.014	-0.007	33.485	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	196	LEU	0	-0.004	0.003	33.189	0.004	0.004	0.000	0.000	0.000	0.000
158	A	197	ALA	0	0.048	0.022	35.299	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	198	GLY	0	0.047	0.008	36.768	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	199	HIS	1	0.847	0.913	36.810	0.038	0.038	0.000	0.000	0.000	0.000
161	A	200	VAL	0	0.006	0.031	37.004	0.002	0.002	0.000	0.000	0.000	0.000
162	A	201	VAL	0	-0.003	0.010	36.536	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	202	VAL	0	-0.038	-0.030	34.858	0.001	0.001	0.000	0.000	0.000	0.000
164	A	203	GLU	-1	-0.889	-0.946	35.609	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	204	ASP	-1	-0.799	-0.878	34.341	-0.070	-0.070	0.000	0.000	0.000	0.000
166	A	205	ASN	0	-0.022	-0.025	33.959	0.003	0.003	0.000	0.000	0.000	0.000
167	A	206	THR	0	-0.061	-0.035	35.229	0.003	0.003	0.000	0.000	0.000	0.000
168	A	207	HIS	0	-0.012	-0.009	34.643	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	208	THR	0	0.010	-0.008	35.435	0.004	0.004	0.000	0.000	0.000	0.000
170	A	209	ALA	0	0.012	0.006	35.705	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	210	GLY	0	0.008	0.006	35.815	0.000	0.000	0.000	0.000	0.000	0.000
172	A	211	ALA	0	-0.007	-0.015	36.148	0.004	0.004	0.000	0.000	0.000	0.000
173	A	212	SER	0	-0.010	0.005	37.660	0.005	0.005	0.000	0.000	0.000	0.000
174	A	213	VAL	0	0.004	-0.002	38.094	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	214	VAL	0	-0.006	0.007	38.964	0.003	0.003	0.000	0.000	0.000	0.000
176	A	215	HIS	0	-0.026	-0.025	40.192	0.001	0.001	0.000	0.000	0.000	0.000
177	A	216	GLN	0	0.010	0.000	40.821	0.001	0.001	0.000	0.000	0.000	0.000
178	A	217	PHE	0	0.016	-0.009	41.016	0.002	0.002	0.000	0.000	0.000	0.000
179	A	218	CYS	0	-0.073	0.005	42.331	0.002	0.002	0.000	0.000	0.000	0.000
180	A	219	HIS	0	-0.015	-0.013	41.095	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	220	ILE	0	-0.025	-0.015	38.720	0.001	0.001	0.000	0.000	0.000	0.000
182	A	221	GLY	0	0.073	0.032	39.864	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	222	SER	0	0.049	0.001	38.642	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	223	PHE	0	-0.036	-0.022	37.902	0.004	0.004	0.000	0.000	0.000	0.000
185	A	224	ALA	0	0.009	0.038	40.107	0.001	0.001	0.000	0.000	0.000	0.000
186	A	225	PHE	0	-0.042	-0.029	39.651	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	226	ILE	0	0.019	0.012	39.748	0.004	0.004	0.000	0.000	0.000	0.000
188	A	227	GLY	0	0.041	0.012	40.595	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	228	GLY	0	-0.006	0.008	40.653	0.000	0.000	0.000	0.000	0.000	0.000
190	A	229	GLY	0	-0.004	-0.001	40.772	0.003	0.003	0.000	0.000	0.000	0.000
191	A	230	SER	0	-0.067	-0.038	42.459	0.003	0.003	0.000	0.000	0.000	0.000
192	A	231	VAL	0	0.012	0.011	42.678	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	232	VAL	0	0.031	0.011	42.950	0.002	0.002	0.000	0.000	0.000	0.000
194	A	233	SER	0	0.030	0.001	44.429	0.000	0.000	0.000	0.000	0.000	0.000
195	A	234	GLN	0	-0.019	-0.019	46.997	0.002	0.002	0.000	0.000	0.000	0.000
196	A	235	ASP	-1	-0.655	-0.794	45.299	-0.037	-0.037	0.000	0.000	0.000	0.000
197	A	236	VAL	0	-0.012	-0.010	43.607	0.001	0.001	0.000	0.000	0.000	0.000
198	A	237	PRO	0	0.026	0.011	44.451	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	238	LYS	1	0.967	0.972	41.906	0.043	0.043	0.000	0.000	0.000	0.000
200	A	239	TYR	0	-0.009	-0.007	43.311	0.001	0.001	0.000	0.000	0.000	0.000
201	A	240	MET	0	-0.051	0.016	44.937	0.001	0.001	0.000	0.000	0.000	0.000
202	A	241	MET	0	-0.023	-0.006	44.533	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	242	VAL	0	0.005	0.017	44.287	0.002	0.002	0.000	0.000	0.000	0.000
204	A	243	ALA	0	0.009	-0.009	45.311	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	244	GLY	0	0.034	0.033	46.348	0.002	0.002	0.000	0.000	0.000	0.000
206	A	245	GLU	-1	-0.827	-0.916	48.082	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	246	ARG	1	0.901	0.938	47.470	0.028	0.028	0.000	0.000	0.000	0.000
208	A	247	ALA	0	-0.050	-0.010	46.389	0.001	0.001	0.000	0.000	0.000	0.000
209	A	248	GLU	-1	-0.842	-0.900	48.517	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	249	LEU	0	-0.033	-0.032	48.893	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	250	ARG	1	0.759	0.854	49.454	0.036	0.036	0.000	0.000	0.000	0.000
212	A	251	GLY	0	0.022	0.023	50.769	0.000	0.000	0.000	0.000	0.000	0.000
213	A	252	LEU	0	-0.008	-0.011	48.292	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	253	ASN	0	0.004	-0.013	40.794	0.000	0.000	0.000	0.000	0.000	0.000
215	A	254	LEU	0	-0.017	-0.031	44.402	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	255	GLU	-1	-0.851	-0.914	41.534	-0.055	-0.055	0.000	0.000	0.000	0.000
217	A	256	GLY	0	0.039	0.023	40.223	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	257	LEU	0	0.019	0.005	40.650	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	258	ARG	1	0.939	0.961	42.786	0.045	0.045	0.000	0.000	0.000	0.000
220	A	259	ARG	1	0.829	0.904	37.267	0.062	0.062	0.000	0.000	0.000	0.000
221	A	260	ASN	0	-0.053	-0.033	36.764	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	261	GLY	0	0.013	0.023	39.173	0.001	0.001	0.000	0.000	0.000	0.000
223	A	262	PHE	0	-0.006	0.015	41.324	0.002	0.002	0.000	0.000	0.000	0.000
224	A	263	THR	0	-0.024	-0.041	44.568	0.001	0.001	0.000	0.000	0.000	0.000
225	A	264	MET	0	0.011	-0.016	47.629	0.000	0.000	0.000	0.000	0.000	0.000
226	A	265	SER	0	0.005	-0.008	50.704	0.000	0.000	0.000	0.000	0.000	0.000
227	A	266	GLU	-1	-0.749	-0.829	46.740	-0.038	-0.038	0.000	0.000	0.000	0.000
228	A	267	MET	0	0.016	0.012	47.156	0.000	0.000	0.000	0.000	0.000	0.000
229	A	268	LYS	1	0.873	0.950	50.249	0.027	0.027	0.000	0.000	0.000	0.000
230	A	269	SER	0	0.056	0.016	53.024	0.001	0.001	0.000	0.000	0.000	0.000
231	A	270	LEU	0	0.034	0.021	47.809	0.001	0.001	0.000	0.000	0.000	0.000
232	A	271	ARG	1	0.886	0.927	52.121	0.034	0.034	0.000	0.000	0.000	0.000
233	A	272	ALA	0	-0.036	-0.005	54.167	0.001	0.001	0.000	0.000	0.000	0.000
234	A	273	ALA	0	0.068	0.035	54.213	0.001	0.001	0.000	0.000	0.000	0.000
235	A	274	TYR	0	0.013	-0.006	51.581	0.000	0.000	0.000	0.000	0.000	0.000
236	A	275	ARG	1	0.931	0.946	55.128	0.027	0.027	0.000	0.000	0.000	0.000
237	A	276	LYS	1	0.845	0.920	58.578	0.022	0.022	0.000	0.000	0.000	0.000
238	A	277	ILE	0	0.005	0.030	55.707	0.001	0.001	0.000	0.000	0.000	0.000
239	A	278	PHE	0	-0.014	-0.026	52.907	0.001	0.001	0.000	0.000	0.000	0.000
240	A	279	MET	0	-0.107	-0.045	58.132	0.000	0.000	0.000	0.000	0.000	0.000
241	A	280	SER	0	0.036	0.027	60.931	0.000	0.000	0.000	0.000	0.000	0.000
242	A	281	THR	0	-0.046	-0.031	64.007	0.000	0.000	0.000	0.000	0.000	0.000
243	A	282	GLU	-1	-0.886	-0.917	66.197	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	283	THR	0	-0.021	-0.029	67.740	0.001	0.001	0.000	0.000	0.000	0.000
245	A	284	VAL	0	-0.027	-0.017	66.129	0.000	0.000	0.000	0.000	0.000	0.000
246	A	285	SER	0	0.009	0.008	67.094	0.000	0.000	0.000	0.000	0.000	0.000
247	A	286	LEU	0	-0.056	-0.030	65.488	0.000	0.000	0.000	0.000	0.000	0.000
248	A	287	SER	0	0.033	-0.013	64.591	0.000	0.000	0.000	0.000	0.000	0.000
249	A	288	PHE	0	-0.041	-0.013	55.356	0.000	0.000	0.000	0.000	0.000	0.000
250	A	289	GLU	-1	-0.878	-0.954	59.884	-0.020	-0.020	0.000	0.000	0.000	0.000
251	A	290	GLU	-1	-0.838	-0.886	60.972	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	291	ARG	1	0.910	0.954	60.365	0.022	0.022	0.000	0.000	0.000	0.000
253	A	292	LEU	0	-0.048	-0.027	55.644	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	293	THR	0	0.008	-0.008	59.229	0.000	0.000	0.000	0.000	0.000	0.000
255	A	294	GLU	-1	-0.902	-0.953	61.690	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	295	LEU	0	-0.043	-0.021	55.501	0.000	0.000	0.000	0.000	0.000	0.000
257	A	296	GLU	-1	-0.848	-0.904	57.497	-0.022	-0.022	0.000	0.000	0.000	0.000
258	A	297	GLN	0	-0.029	-0.016	59.319	0.000	0.000	0.000	0.000	0.000	0.000
259	A	298	ASP	-1	-0.840	-0.896	60.802	-0.022	-0.022	0.000	0.000	0.000	0.000
260	A	299	GLN	0	0.010	-0.007	60.063	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	300	GLU	-1	-0.970	-0.968	59.388	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	301	LEU	0	-0.023	-0.019	56.934	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	302	TYR	0	-0.004	-0.002	54.263	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	303	SER	0	-0.035	-0.017	54.763	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	304	VAL	0	-0.022	-0.004	50.972	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	305	PRO	0	0.058	0.014	47.869	0.000	0.000	0.000	0.000	0.000	0.000
267	A	306	ALA	0	-0.010	-0.005	47.285	0.000	0.000	0.000	0.000	0.000	0.000
268	A	307	VAL	0	0.023	0.004	48.265	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	308	SER	0	0.041	0.030	50.775	0.000	0.000	0.000	0.000	0.000	0.000
270	A	309	ALA	0	-0.009	-0.004	45.955	0.000	0.000	0.000	0.000	0.000	0.000
271	A	310	MET	0	-0.064	-0.029	47.971	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	311	LEU	0	0.010	0.006	49.119	0.000	0.000	0.000	0.000	0.000	0.000
273	A	312	GLN	0	-0.014	-0.014	48.753	0.001	0.001	0.000	0.000	0.000	0.000
274	A	313	SER	0	-0.013	-0.004	46.362	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	314	ILE	0	-0.043	-0.024	47.910	0.000	0.000	0.000	0.000	0.000	0.000
276	A	315	ARG	1	0.881	0.908	50.917	0.024	0.024	0.000	0.000	0.000	0.000
277	A	316	ASP	-1	-0.814	-0.891	46.897	-0.030	-0.030	0.000	0.000	0.000	0.000
278	A	317	SER	0	-0.080	-0.063	47.846	0.000	0.000	0.000	0.000	0.000	0.000
279	A	318	PHE	0	-0.080	-0.049	49.600	0.000	0.000	0.000	0.000	0.000	0.000
280	A	319	THR	0	-0.034	-0.004	49.518	0.001	0.001	0.000	0.000	0.000	0.000
281	A	320	GLU	-1	-0.891	-0.963	50.597	-0.020	-0.020	0.000	0.000	0.000	0.000
282	A	321	SER	0	-0.025	-0.015	47.806	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	322	ARG	1	0.791	0.920	45.308	0.032	0.032	0.000	0.000	0.000	0.000
284	A	323	ARG	1	0.874	0.928	45.734	0.033	0.033	0.000	0.000	0.000	0.000
285	A	324	GLY	0	0.051	0.050	49.469	0.000	0.000	0.000	0.000	0.000	0.000
286	A	325	ILE	0	-0.012	-0.006	49.490	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	326	CYS	0	-0.062	-0.028	47.777	0.001	0.001	0.000	0.000	0.000	0.000
288	A	327	LYS	1	0.929	0.964	50.759	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)