FMO DATABASE

FMODB ID: 98KZ2

Calculation Name: 3M70-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M70

Chain ID: A

ChEMBL ID:

UniProt ID: P45134

Base Structure: X-ray

Registration Date: 2023-09-23

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	286
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3942555.383016
FMO2-HF: Nuclear repulsion	3825212.588756
FMO2-HF: Total energy	-117342.79426
FMO2-MP2: Total energy	-117680.04123

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:1:MET)

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

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.
-17.584	-12.052	6.65	-4.975	-7.207	-0.031

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.064 / q_NPA : 0.015

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	3	ASN	0	-0.018	-0.021	3.900	-1.988	-0.504	-0.007	-0.639	-0.837	0.002
4	A	4	GLU	-1	-0.876	-0.924	2.253	-14.681	-12.239	6.589	-4.046	-4.986	-0.032
5	A	5	LEU	0	-0.010	0.007	3.070	-0.878	-0.026	0.060	-0.163	-0.750	0.000
6	A	6	ILE	0	-0.018	-0.008	6.665	0.237	0.237	0.000	0.000	0.000	0.000
7	A	7	CYS	0	-0.048	-0.015	10.288	-0.143	-0.143	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.040	0.019	11.578	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.959	0.973	14.725	0.164	0.164	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.005	-0.012	15.624	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.030	0.012	17.758	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.014	0.007	20.128	0.026	0.026	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.007	-0.010	22.306	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.013	-0.016	18.892	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.049	0.006	24.325	0.010	0.010	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.900	0.933	26.829	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.901	-0.948	28.453	-0.019	-0.019	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.046	-0.016	27.165	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.009	0.023	21.593	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.006	0.001	22.908	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.046	-0.005	24.442	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	MET	0	-0.016	-0.002	20.883	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.046	-0.033	18.012	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.004	-0.002	21.025	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.869	-0.914	23.378	-0.124	-0.124	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.841	0.923	21.032	0.236	0.236	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.030	-0.015	17.275	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.013	0.000	14.601	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.002	0.009	10.769	0.049	0.049	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.989	0.991	13.528	0.350	0.350	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.130	0.053	11.453	-0.097	-0.097	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.061	0.039	8.697	0.106	0.106	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.067	-0.029	9.223	0.047	0.047	0.000	0.000	0.000	0.000
34	A	34	TRP	0	0.002	0.010	3.758	-0.352	0.164	0.010	-0.116	-0.410	-0.001
35	A	35	GLY	0	-0.006	-0.005	7.784	0.200	0.200	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.946	0.979	9.749	-0.554	-0.554	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.040	0.018	11.204	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.029	-0.023	14.376	0.078	0.078	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.015	0.009	16.816	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.020	-0.017	20.163	0.029	0.029	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.842	0.911	22.888	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.062	0.046	25.312	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.948	0.952	24.228	-0.052	-0.052	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.018	0.018	18.697	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.821	0.912	21.969	0.065	0.065	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.002	-0.008	13.818	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.038	-0.058	19.515	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.838	-0.909	15.150	-0.275	-0.275	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.046	-0.025	17.871	0.029	0.029	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.063	0.026	18.454	-0.043	-0.043	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.867	-0.937	20.357	-0.354	-0.354	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.069	-0.049	21.466	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.025	-0.018	23.238	0.018	0.018	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.853	-0.885	24.346	-0.151	-0.151	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.031	-0.036	22.657	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.021	0.000	18.343	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.009	-0.012	18.515	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.829	-0.903	20.423	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	59	HIS	1	0.763	0.859	16.002	0.107	0.107	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.026	0.014	20.340	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.016	-0.007	15.590	0.015	0.015	0.000	0.000	0.000	0.000
62	A	62	THR	0	-0.008	-0.048	20.512	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.022	0.016	20.540	0.015	0.015	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.894	-0.914	20.927	0.202	0.202	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.063	-0.022	17.823	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	HIS	0	0.003	0.004	10.212	-0.033	-0.033	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.037	-0.015	12.622	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.022	-0.008	8.877	0.088	0.088	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.011	-0.015	5.369	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.006	0.001	7.729	-0.137	-0.137	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.825	-0.924	4.698	-3.112	-3.026	-0.001	-0.005	-0.080	0.000
72	A	72	PRO	0	-0.022	-0.012	6.486	0.288	0.288	0.000	0.000	0.000	0.000
73	A	73	GLN	0	-0.077	-0.049	9.495	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.011	0.026	11.276	0.080	0.080	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.045	-0.025	13.129	0.061	0.061	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.851	0.931	15.343	0.307	0.307	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.872	0.949	17.674	0.115	0.115	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.029	-0.021	17.844	0.008	0.008	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.721	-0.825	20.868	-0.074	-0.074	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.002	0.011	23.914	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.058	-0.027	25.920	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.060	-0.055	27.600	0.000	0.000	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.815	-0.923	29.164	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.874	-0.910	29.947	0.057	0.057	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.044	-0.014	22.849	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.838	-0.912	25.148	0.071	0.071	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.044	-0.011	19.796	0.011	0.011	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.048	0.033	17.678	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.002	0.001	13.651	0.011	0.011	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.003	0.010	14.001	0.004	0.004	0.000	0.000	0.000	0.000
91	A	91	PHE	0	-0.032	-0.027	11.756	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.025	-0.007	7.887	0.147	0.147	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.041	-0.004	7.979	-0.140	-0.140	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.977	0.998	4.430	3.907	4.059	-0.001	-0.006	-0.144	0.000
95	A	95	LYS	1	1.006	0.997	8.325	0.213	0.213	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.903	-0.959	9.315	-1.285	-1.285	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.908	-0.946	10.224	-0.981	-0.981	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.075	-0.075	13.119	0.071	0.071	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.080	0.034	14.481	0.036	0.036	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.026	-0.018	16.575	0.020	0.020	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.774	0.867	11.627	0.760	0.760	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.758	0.858	16.269	0.110	0.110	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.065	-0.075	18.323	0.027	0.027	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.046	-0.003	20.270	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.040	0.028	20.327	0.013	0.013	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.038	-0.020	20.968	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.025	0.016	17.708	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.030	-0.008	16.172	0.045	0.045	0.000	0.000	0.000	0.000
109	A	109	HIS	0	0.009	0.016	18.134	-0.042	-0.042	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.057	0.018	16.407	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.809	-0.919	16.688	-0.396	-0.396	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.017	-0.014	17.657	0.028	0.028	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.024	-0.005	11.897	0.007	0.007	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.854	-0.927	13.717	-0.719	-0.719	0.000	0.000	0.000	0.000
115	A	115	ALA	0	-0.004	-0.003	15.170	0.042	0.042	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.009	0.006	13.916	0.047	0.047	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.796	0.892	9.735	1.009	1.009	0.000	0.000	0.000	0.000
118	A	118	ILE	0	-0.045	-0.014	12.824	0.075	0.075	0.000	0.000	0.000	0.000
119	A	119	ILE	0	-0.046	0.000	16.156	0.055	0.055	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.042	0.035	15.672	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.005	-0.020	14.946	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.065	-0.026	17.853	0.014	0.014	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.911	0.965	21.586	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.024	-0.021	21.104	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.019	-0.003	24.560	0.007	0.007	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.805	-0.915	24.827	-0.183	-0.183	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.012	-0.018	26.696	0.011	0.011	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.012	0.010	30.150	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	CYS	0	-0.032	-0.006	26.786	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.029	0.016	27.105	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.042	-0.037	26.678	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.057	0.033	25.224	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.896	0.963	21.052	0.277	0.277	0.000	0.000	0.000	0.000
134	A	134	ASN	0	-0.032	-0.038	20.083	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.045	0.003	20.025	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.011	-0.008	20.252	0.016	0.016	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.014	0.012	11.621	0.041	0.041	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.022	0.001	15.991	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	SER	0	0.011	0.012	17.508	0.033	0.033	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.029	-0.011	13.777	0.028	0.028	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.106	-0.060	11.604	0.034	0.034	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.016	0.001	14.295	0.034	0.034	0.000	0.000	0.000	0.000
143	A	143	TYR	0	-0.092	-0.052	14.921	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.900	-0.939	19.462	0.031	0.031	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.052	-0.023	21.365	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.020	0.015	24.407	0.013	0.013	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.044	-0.029	26.369	-0.016	-0.016	0.000	0.000	0.000	0.000
148	A	148	TRP	0	0.021	0.014	28.562	0.007	0.007	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.784	-0.908	31.512	-0.129	-0.129	0.000	0.000	0.000	0.000
150	A	150	HIS	0	0.032	0.021	33.487	0.013	0.013	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.025	-0.009	34.501	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.865	-0.950	35.001	-0.063	-0.063	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.004	-0.006	34.914	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.047	-0.020	31.048	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.035	0.015	30.576	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.009	0.010	31.542	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.014	0.014	24.747	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.008	0.009	25.140	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.005	0.009	27.251	0.007	0.007	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.796	-0.873	29.237	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.053	-0.048	23.085	0.003	0.003	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.832	0.902	24.060	0.043	0.043	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.951	-0.960	24.859	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.818	0.897	24.487	0.089	0.089	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.784	-0.824	19.346	-0.064	-0.064	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.077	-0.024	20.979	0.017	0.017	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.016	0.005	18.891	0.007	0.007	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.004	-0.003	22.872	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.023	0.011	22.652	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.003	0.016	26.362	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.015	-0.036	28.779	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.001	-0.003	31.228	0.008	0.008	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.000	0.008	34.248	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.003	-0.007	35.184	0.007	0.007	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.787	-0.880	37.354	-0.078	-0.078	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.008	-0.007	33.786	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.006	-0.029	37.173	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.007	0.009	40.386	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.076	-0.022	38.640	0.004	0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.046	-0.033	39.232	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.033	0.027	33.192	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLN	0	-0.061	-0.033	36.079	0.007	0.007	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.827	-0.890	32.261	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.002	0.000	32.542	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	185	TYR	0	-0.035	-0.052	27.714	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.776	-0.889	24.385	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.001	-0.008	19.777	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.024	0.005	24.824	0.005	0.005	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.001	0.004	22.518	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.016	-0.023	25.503	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	THR	0	0.013	0.006	23.599	0.003	0.003	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.036	-0.015	25.961	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.032	0.002	28.498	0.002	0.002	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.081	0.032	31.719	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	MET	0	-0.014	0.010	30.522	0.009	0.009	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.032	-0.029	33.121	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.021	0.027	34.965	0.008	0.008	0.000	0.000	0.000	0.000
198	A	198	ASN	0	0.031	0.013	38.776	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.965	0.981	41.117	0.102	0.102	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.901	-0.949	42.977	-0.061	-0.061	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.854	0.925	41.857	0.064	0.064	0.000	0.000	0.000	0.000
202	A	202	VAL	0	0.015	0.015	37.585	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.013	0.004	39.058	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.030	-0.016	40.550	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.010	0.010	35.594	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	ILE	0	0.037	0.023	34.843	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.895	0.969	36.007	0.046	0.046	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.023	0.016	37.469	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	MET	0	0.010	-0.001	30.493	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.815	0.896	32.998	0.077	0.077	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.908	-0.967	34.237	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	212	HIS	1	0.819	0.926	33.968	0.044	0.044	0.000	0.000	0.000	0.000
213	A	213	THR	0	0.028	0.030	28.603	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.019	-0.017	28.697	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.007	-0.006	29.936	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.011	-0.002	27.797	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.033	0.024	25.779	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	TYR	0	0.018	-0.008	21.713	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.043	-0.020	25.605	0.008	0.008	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.001	21.082	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.002	-0.002	25.212	0.005	0.005	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.004	0.000	24.205	-0.011	-0.011	0.000	0.000	0.000	0.000
223	A	223	ALA	0	-0.019	-0.010	27.537	0.008	0.008	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.010	0.015	31.097	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.029	0.004	33.063	0.006	0.006	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.009	-0.006	35.672	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.034	-0.020	37.543	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.899	-0.950	40.227	-0.102	-0.102	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.913	-0.951	39.432	-0.126	-0.126	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.089	-0.054	35.045	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	PRO	0	0.011	0.029	38.185	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	232	CYS	0	-0.051	-0.035	37.158	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.001	0.006	35.378	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.052	-0.037	35.003	0.002	0.002	0.000	0.000	0.000	0.000
235	A	235	PRO	0	0.031	0.027	38.904	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.026	-0.023	33.975	0.002	0.002	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.005	-0.011	39.514	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.058	-0.029	36.311	0.007	0.007	0.000	0.000	0.000	0.000
239	A	239	THR	0	-0.007	-0.006	36.768	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.021	0.008	33.213	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	ALA	0	0.052	0.018	37.421	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.930	-0.979	37.347	-0.131	-0.131	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.054	-0.043	36.129	0.006	0.006	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.858	-0.919	37.168	-0.100	-0.100	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.011	-0.007	30.341	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.959	0.982	31.322	0.140	0.140	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.814	-0.906	34.286	-0.071	-0.071	0.000	0.000	0.000	0.000
248	A	248	TYR	0	-0.009	0.004	35.794	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	TYR	0	-0.037	-0.033	31.498	0.006	0.006	0.000	0.000	0.000	0.000
250	A	250	LYS	1	0.848	0.929	33.750	0.071	0.071	0.000	0.000	0.000	0.000
251	A	251	ASP	-1	-0.837	-0.896	35.940	-0.065	-0.065	0.000	0.000	0.000	0.000
252	A	252	TRP	0	-0.028	-0.014	29.118	0.007	0.007	0.000	0.000	0.000	0.000
253	A	253	GLU	-1	-0.934	-0.964	26.687	-0.076	-0.076	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.015	-0.011	27.835	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.019	-0.009	21.274	0.003	0.003	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.839	-0.912	22.545	-0.286	-0.286	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.060	-0.076	24.679	0.020	0.020	0.000	0.000	0.000	0.000
258	A	258	ASN	0	-0.038	-0.023	24.820	0.001	0.001	0.000	0.000	0.000	0.000
259	A	259	GLU	-1	-0.719	-0.843	28.598	-0.146	-0.146	0.000	0.000	0.000	0.000
260	A	260	ASN	0	0.039	0.028	25.857	0.022	0.022	0.000	0.000	0.000	0.000
261	A	261	MET	0	-0.008	0.001	29.054	0.007	0.007	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.023	0.016	26.199	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.840	-0.914	25.167	-0.298	-0.298	0.000	0.000	0.000	0.000
264	A	264	LEU	0	-0.024	0.001	26.198	-0.012	-0.012	0.000	0.000	0.000	0.000
265	A	265	HIS	0	0.027	-0.016	21.526	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.944	0.979	26.563	0.155	0.155	0.000	0.000	0.000	0.000
267	A	267	THR	0	0.002	-0.001	29.172	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.900	-0.943	31.633	-0.172	-0.172	0.000	0.000	0.000	0.000
269	A	269	GLU	-1	-0.975	-1.088	33.856	-0.156	-0.156	0.000	0.000	0.000	0.000
270	A	270	ASN	0	-0.029	-0.046	34.511	0.013	0.013	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.055	0.152	32.269	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	ASN	0	-0.093	-0.043	29.549	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.876	0.933	22.554	0.350	0.350	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.026	0.023	29.132	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.876	0.930	28.201	0.249	0.249	0.000	0.000	0.000	0.000
276	A	276	MET	0	0.010	0.001	30.881	0.017	0.017	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.911	0.950	30.814	0.153	0.153	0.000	0.000	0.000	0.000
278	A	278	PHE	0	-0.054	-0.033	28.365	0.008	0.008	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.035	0.022	30.044	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	280	THR	0	0.004	-0.001	23.996	0.006	0.006	0.000	0.000	0.000	0.000
281	A	281	MET	0	-0.037	-0.013	26.754	0.007	0.007	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.005	0.014	20.485	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.018	0.005	24.689	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.901	0.948	24.537	0.047	0.047	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.816	0.919	27.308	0.048	0.048	0.000	0.000	0.000	0.000
286	A	286	LYS	1	0.846	0.913	30.215	0.076	0.076	0.000	0.000	0.000	0.000

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