FMO DATABASE

FMODB ID: ZVN9N

Calculation Name: 3M7G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M7G

Chain ID: A

ChEMBL ID:

UniProt ID: Q977W1

Base Structure: X-ray

Registration Date: 2023-09-22

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	267
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3950665.925233
FMO2-HF: Nuclear repulsion	3842273.798814
FMO2-HF: Total energy	-108392.126419
FMO2-MP2: Total energy	-108713.897498

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:3:LEU)

Summations of interaction energy for fragment #1(A:3: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.
-4.373	0.113	4.97	-2.694	-6.763	-0.017

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.043

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	5	TYR	0	-0.041	-0.023	3.841	-1.757	-0.157	-0.010	-0.649	-0.941	0.001
4	A	6	ASP	-1	-0.886	-0.941	6.736	0.217	0.217	0.000	0.000	0.000	0.000
5	A	7	ALA	0	0.050	0.029	9.557	0.002	0.002	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.805	-0.864	12.859	0.208	0.208	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.021	0.011	16.147	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	10	VAL	0	-0.068	-0.035	19.437	0.007	0.007	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.060	0.048	22.041	0.000	0.000	0.000	0.000	0.000	0.000
10	A	12	SER	0	-0.119	-0.069	24.847	0.000	0.000	0.000	0.000	0.000	0.000
11	A	13	GLU	-1	-0.860	-0.954	26.883	0.015	0.015	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.802	0.892	28.447	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.857	-0.938	26.350	0.019	0.019	0.000	0.000	0.000	0.000
14	A	16	PHE	0	0.019	0.020	21.132	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.909	-0.962	24.880	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.809	-0.902	27.300	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.769	-0.859	22.298	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.905	0.965	22.123	0.031	0.031	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.977	-0.974	23.869	-0.024	-0.024	0.000	0.000	0.000	0.000
20	A	22	THR	0	-0.053	-0.030	23.680	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	23	PHE	0	-0.006	-0.010	16.106	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.030	0.007	21.959	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	LYS	1	0.854	0.928	23.588	0.022	0.022	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.030	0.010	22.559	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	VAL	0	-0.006	0.004	19.276	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	28	LYS	1	0.971	1.005	21.759	0.041	0.041	0.000	0.000	0.000	0.000
27	A	29	ALA	0	-0.027	0.005	24.473	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	TYR	0	0.014	-0.013	17.438	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.856	-0.932	21.980	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.029	0.018	23.693	0.001	0.001	0.000	0.000	0.000	0.000
31	A	33	VAL	0	-0.048	-0.018	22.328	0.003	0.003	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.067	-0.034	19.220	0.000	0.000	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.054	0.028	23.440	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	THR	0	0.046	-0.003	26.676	0.002	0.002	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.858	0.943	23.140	0.066	0.066	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.009	-0.009	25.621	0.001	0.001	0.000	0.000	0.000	0.000
37	A	39	LEU	0	0.050	0.019	26.925	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	MET	0	-0.045	-0.009	28.435	0.001	0.001	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.982	-0.992	24.612	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.854	0.943	29.150	0.054	0.054	0.000	0.000	0.000	0.000
41	A	43	SER	0	-0.011	-0.029	31.334	0.003	0.003	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.004	0.008	34.624	0.000	0.000	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.017	-0.010	36.999	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.045	0.026	38.453	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.940	0.954	39.712	0.023	0.023	0.000	0.000	0.000	0.000
46	A	48	ASN	0	0.066	0.036	36.446	0.001	0.001	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.872	-0.928	35.055	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.974	-0.995	34.635	-0.031	-0.031	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.801	-0.894	36.098	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	52	LEU	0	-0.015	-0.007	32.232	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.079	-0.031	30.108	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.882	-0.939	31.293	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	55	LEU	0	0.026	0.020	31.894	0.000	0.000	0.000	0.000	0.000	0.000
54	A	56	HIS	0	-0.051	-0.032	24.354	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.066	-0.071	27.866	0.000	0.000	0.000	0.000	0.000	0.000
56	A	58	ASN	0	0.097	0.046	29.100	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.043	0.036	26.626	0.000	0.000	0.000	0.000	0.000	0.000
58	A	60	ILE	0	-0.046	-0.012	23.862	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	61	LEU	0	-0.024	0.025	25.156	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	62	LEU	0	0.020	0.016	27.503	0.002	0.002	0.000	0.000	0.000	0.000
61	A	63	THR	0	-0.002	-0.009	21.429	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.013	0.003	23.037	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.016	-0.002	24.081	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	TYR	0	-0.029	-0.093	24.395	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.020	0.008	20.249	0.001	0.001	0.000	0.000	0.000	0.000
66	A	68	CYS	0	-0.100	-0.035	22.029	0.004	0.004	0.000	0.000	0.000	0.000
67	A	69	SER	0	-0.013	-0.001	24.501	0.004	0.004	0.000	0.000	0.000	0.000
68	A	70	ILE	0	0.013	0.029	19.037	0.002	0.002	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.739	-0.835	20.792	0.025	0.025	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.044	-0.010	22.941	0.004	0.004	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.052	-0.048	26.169	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	74	GLU	-1	-0.964	-0.972	22.843	0.024	0.024	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.889	-0.931	22.284	0.042	0.042	0.000	0.000	0.000	0.000
74	A	76	ARG	1	0.820	0.901	21.972	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	77	TYR	0	-0.071	-0.067	16.510	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	78	GLN	0	-0.051	-0.037	16.709	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.089	-0.068	12.572	0.029	0.029	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.013	0.016	11.422	0.006	0.006	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.049	-0.020	5.361	0.082	0.082	0.000	0.000	0.000	0.000
80	A	82	VAL	0	0.022	-0.003	6.569	-0.231	-0.231	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.794	0.873	2.291	-1.444	-0.450	3.900	-1.258	-3.636	0.001
82	A	84	GLY	0	-0.006	-0.014	2.899	-1.659	0.002	1.058	-0.757	-1.963	-0.018
83	A	85	VAL	0	-0.037	-0.005	3.669	-0.210	0.021	0.022	-0.030	-0.223	-0.001
84	A	86	ASN	0	0.042	0.023	7.022	-0.154	-0.154	0.000	0.000	0.000	0.000
85	A	87	PHE	0	0.002	-0.029	9.502	-0.037	-0.037	0.000	0.000	0.000	0.000
86	A	88	ASP	-1	-0.707	-0.819	12.580	0.120	0.120	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.965	-0.982	13.856	0.274	0.274	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.862	0.930	10.100	-0.072	-0.072	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.016	0.005	15.567	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	92	GLN	0	0.008	0.005	18.119	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	93	ARG	1	0.856	0.937	16.386	-0.154	-0.154	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.067	-0.016	18.097	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	95	SER	0	-0.009	0.013	21.678	0.000	0.000	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.028	-0.025	24.290	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.005	0.022	22.376	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	GLY	0	0.064	0.024	22.286	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	99	SER	0	-0.009	-0.051	19.872	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	PRO	0	0.038	0.006	15.442	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.036	0.020	15.046	-0.015	-0.015	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.854	0.918	15.992	-0.019	-0.019	0.000	0.000	0.000	0.000
101	A	103	TYR	0	-0.075	-0.083	13.108	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	104	ALA	0	-0.012	-0.021	11.767	-0.011	-0.011	0.000	0.000	0.000	0.000
103	A	105	ILE	0	0.014	0.011	12.556	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	106	VAL	0	-0.016	0.019	14.810	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	107	TYR	0	-0.086	-0.033	9.268	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.948	0.967	8.970	0.113	0.113	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.890	0.924	7.300	0.251	0.251	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.023	0.025	9.329	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	111	TRP	0	0.048	0.032	10.635	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	112	ARG	1	0.803	0.901	6.200	0.727	0.727	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.003	0.005	9.345	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	114	ILE	0	0.012	0.012	10.789	0.043	0.043	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.020	0.011	13.946	0.021	0.021	0.000	0.000	0.000	0.000
114	A	116	LYS	1	0.835	0.919	9.045	0.404	0.404	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.003	0.018	14.254	0.025	0.025	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.035	-0.016	16.354	0.013	0.013	0.000	0.000	0.000	0.000
117	A	119	ASP	-1	-0.887	-0.934	18.076	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.092	-0.056	17.863	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.877	-0.940	16.780	-0.149	-0.149	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.842	-0.938	10.396	-0.473	-0.473	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-1.024	-1.004	15.118	-0.151	-0.151	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.914	-0.950	17.183	-0.105	-0.105	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.111	-0.063	14.863	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	PRO	0	0.050	0.052	15.514	0.011	0.011	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.060	-0.049	15.502	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.062	0.027	15.903	0.018	0.018	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.915	-0.951	13.078	-0.153	-0.153	0.000	0.000	0.000	0.000
128	A	130	VAL	0	0.077	0.031	16.866	0.007	0.007	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.889	0.930	13.373	0.071	0.071	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.020	0.037	17.860	0.001	0.001	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.059	0.019	19.516	0.003	0.003	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.931	0.957	22.317	0.050	0.050	0.000	0.000	0.000	0.000
133	A	135	ARG	1	0.962	0.975	23.075	0.058	0.058	0.000	0.000	0.000	0.000
134	A	136	ASN	0	0.006	0.022	22.844	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.050	0.046	26.085	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.027	0.005	26.989	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	GLN	0	0.021	0.002	25.361	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.014	-0.009	22.265	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.027	-0.015	21.444	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.022	0.038	22.500	0.001	0.001	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.011	-0.027	21.088	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.837	0.901	17.459	0.044	0.044	0.000	0.000	0.000	0.000
143	A	145	ILE	0	-0.007	0.003	20.775	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.019	0.007	22.630	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.017	0.003	19.867	0.001	0.001	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.749	0.882	19.294	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	149	TYR	0	-0.036	-0.070	20.881	0.003	0.003	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.051	0.039	23.889	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	ARG	1	0.765	0.862	25.443	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	VAL	0	-0.023	-0.025	28.379	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.796	-0.871	29.472	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.014	-0.009	30.147	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.040	-0.002	24.956	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.015	0.017	29.646	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.021	-0.021	30.663	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.011	-0.008	32.547	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	VAL	0	0.049	0.006	32.251	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.921	-0.952	34.567	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.911	-0.950	36.552	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.043	-0.008	32.086	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	PRO	0	0.022	0.016	34.023	0.000	0.000	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.048	0.017	34.935	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.860	-0.922	35.176	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.042	-0.010	30.970	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.026	-0.002	30.380	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	168	GLY	0	-0.012	-0.010	31.978	0.000	0.000	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.963	-0.981	34.225	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	170	PHE	0	0.008	-0.003	30.911	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.828	-0.921	33.161	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.946	0.980	34.922	0.012	0.012	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.053	-0.022	31.580	0.001	0.001	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.006	-0.004	30.394	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.925	-0.963	34.116	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.763	0.878	37.442	0.007	0.007	0.000	0.000	0.000	0.000
175	A	177	TYR	0	-0.017	-0.016	35.314	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.914	-0.949	36.993	0.003	0.003	0.000	0.000	0.000	0.000
177	A	179	VAL	0	-0.033	-0.012	32.028	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	PRO	0	-0.050	-0.012	32.547	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	ILE	0	0.054	0.021	31.295	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.818	-0.889	28.670	0.004	0.004	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.887	-0.976	31.704	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	184	LYS	1	0.752	0.891	22.455	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.730	-0.877	26.974	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	GLU	-1	-0.888	-0.947	28.680	-0.007	-0.007	0.000	0.000	0.000	0.000
185	A	187	ARG	1	0.919	0.962	28.243	0.009	0.009	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.048	-0.024	24.570	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.019	0.002	28.072	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.961	-0.966	30.649	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	191	ILE	0	-0.045	-0.024	27.597	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	192	LEU	0	-0.050	-0.033	25.663	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	193	ARG	1	0.904	0.957	29.807	0.009	0.009	0.000	0.000	0.000	0.000
192	A	194	GLU	-1	-0.940	-0.939	32.372	-0.022	-0.022	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.016	-0.019	29.906	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	196	PRO	0	0.062	0.064	28.984	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	197	TRP	0	-0.039	-0.037	26.108	0.000	0.000	0.000	0.000	0.000	0.000
196	A	198	THR	0	-0.068	-0.033	25.064	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	PRO	0	-0.029	-0.016	20.744	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	HIS	0	0.015	-0.035	18.043	0.003	0.003	0.000	0.000	0.000	0.000
199	A	201	ASP	-1	-0.879	-0.945	17.431	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.902	-0.949	19.389	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	203	ILE	0	0.022	0.013	22.827	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.030	-0.018	19.768	0.002	0.002	0.000	0.000	0.000	0.000
203	A	205	ARG	1	0.894	0.937	19.673	0.049	0.049	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.793	0.906	23.424	0.027	0.027	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.031	-0.002	25.458	0.002	0.002	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.032	-0.004	24.474	0.002	0.002	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.010	0.007	22.103	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.016	0.003	16.466	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.063	0.008	15.070	0.003	0.003	0.000	0.000	0.000	0.000
210	A	212	SER	0	-0.015	-0.005	14.256	0.002	0.002	0.000	0.000	0.000	0.000
211	A	213	GLU	-1	-0.929	-0.960	16.261	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	214	VAL	0	0.033	0.025	19.671	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.893	-0.935	15.624	-0.033	-0.033	0.000	0.000	0.000	0.000
214	A	216	GLY	0	0.059	0.042	18.797	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.830	-0.879	16.314	0.020	0.020	0.000	0.000	0.000	0.000
216	A	218	LYS	1	0.859	0.935	14.932	0.013	0.013	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.742	-0.886	20.177	0.031	0.031	0.000	0.000	0.000	0.000
218	A	220	PRO	0	0.020	0.013	22.962	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	221	GLU	-1	-0.937	-0.957	25.404	0.027	0.027	0.000	0.000	0.000	0.000
220	A	222	SER	0	-0.027	-0.012	21.076	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.044	-0.041	22.824	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	224	GLY	0	0.016	-0.003	22.397	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.000	0.008	21.926	0.001	0.001	0.000	0.000	0.000	0.000
224	A	226	TYR	0	-0.028	-0.025	16.092	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	227	SER	0	0.009	0.017	21.967	0.001	0.001	0.000	0.000	0.000	0.000
226	A	228	LEU	0	0.060	0.040	24.103	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	TRP	0	0.036	0.000	24.906	0.001	0.001	0.000	0.000	0.000	0.000
228	A	230	SER	0	-0.057	-0.029	23.577	0.001	0.001	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.745	0.858	26.071	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	232	VAL	0	0.012	0.029	29.218	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	VAL	0	0.014	-0.010	27.181	0.000	0.000	0.000	0.000	0.000	0.000
232	A	234	VAL	0	-0.053	-0.030	27.813	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.074	-0.040	30.395	0.002	0.002	0.000	0.000	0.000	0.000
234	A	236	ILE	0	-0.055	0.000	31.976	0.000	0.000	0.000	0.000	0.000	0.000
235	A	237	GLU	-1	-0.947	-0.974	33.660	0.005	0.005	0.000	0.000	0.000	0.000
236	A	238	TYR	0	0.001	-0.008	30.613	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.769	-0.834	34.912	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.826	-0.939	35.850	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.868	0.923	37.236	0.000	0.000	0.000	0.000	0.000	0.000
240	A	242	THR	0	-0.039	-0.064	35.618	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.056	0.045	33.296	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	244	LYS	1	0.856	0.927	34.185	0.000	0.000	0.000	0.000	0.000	0.000
243	A	245	ARG	1	0.909	0.947	36.594	0.007	0.007	0.000	0.000	0.000	0.000
244	A	246	HIS	0	-0.003	-0.003	32.688	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.001	0.000	31.159	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.897	0.943	33.291	0.008	0.008	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.813	0.909	36.308	0.017	0.017	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.904	0.941	28.325	0.022	0.022	0.000	0.000	0.000	0.000
249	A	251	ASP	-1	-0.723	-0.799	31.349	-0.027	-0.027	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.940	0.980	33.365	0.018	0.018	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.017	-0.006	33.812	0.000	0.000	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.016	0.012	28.516	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.912	-0.967	32.244	-0.035	-0.035	0.000	0.000	0.000	0.000
254	A	256	GLU	-1	-0.902	-0.956	34.898	-0.023	-0.023	0.000	0.000	0.000	0.000
255	A	257	LEU	0	-0.058	-0.033	31.202	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	258	TYR	0	-0.065	-0.066	26.849	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	259	GLU	-1	-0.943	-0.961	33.531	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	260	HIS	0	-0.022	0.004	35.839	0.000	0.000	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.032	-0.038	29.746	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	GLU	-1	-0.929	-0.971	32.856	-0.048	-0.048	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.922	-0.945	35.659	-0.029	-0.029	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.083	-0.068	35.108	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.059	-0.017	33.054	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.916	-0.957	34.947	-0.036	-0.036	0.000	0.000	0.000	0.000
265	A	267	ARG	1	0.813	0.930	38.099	0.032	0.032	0.000	0.000	0.000	0.000
266	A	268	TYR	0	-0.102	-0.051	35.451	0.002	0.002	0.000	0.000	0.000	0.000
267	A	269	LEU	0	-0.055	-0.025	30.790	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)