FMO DATABASE

FMODB ID: Z65JN

Calculation Name: 3MN3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MN3

Chain ID: A

ChEMBL ID:

UniProt ID: P06782

Base Structure: X-ray

Registration Date: 2023-09-19

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	252
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3394443.854335
FMO2-HF: Nuclear repulsion	3293469.725574
FMO2-HF: Total energy	-100974.12876
FMO2-MP2: Total energy	-101269.813608

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:50:ALA)

Summations of interaction energy for fragment #1(A:50:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.514	3.91	1.802	-2.241	-2.957	0.001

Interaction energy analysis for fragmet #1(A:50:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : -0.004

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	52	ILE	0	0.033	0.016	3.835	0.031	1.811	-0.026	-0.926	-0.828	0.000
4	A	53	GLY	0	0.000	0.008	6.409	-0.214	-0.214	0.000	0.000	0.000	0.000
5	A	54	ASN	0	-0.011	-0.002	9.301	0.032	0.032	0.000	0.000	0.000	0.000
6	A	55	TYR	0	0.014	0.000	7.921	0.057	0.057	0.000	0.000	0.000	0.000
7	A	56	GLN	0	0.064	0.042	3.788	-0.361	-0.193	0.001	-0.079	-0.090	0.000
8	A	57	ILE	0	-0.061	-0.048	2.291	-0.285	0.914	1.827	-1.207	-1.819	0.001
9	A	58	VAL	0	-0.024	0.004	3.994	-0.117	0.132	0.000	-0.029	-0.220	0.000
10	A	59	LYS	1	0.979	0.980	6.706	0.485	0.485	0.000	0.000	0.000	0.000
11	A	60	THR	0	-0.046	-0.027	8.813	-0.056	-0.056	0.000	0.000	0.000	0.000
12	A	61	LEU	0	-0.019	0.005	10.979	0.033	0.033	0.000	0.000	0.000	0.000
13	A	62	GLY	0	-0.020	-0.009	14.443	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	63	GLU	-1	-0.791	-0.905	16.439	-0.280	-0.280	0.000	0.000	0.000	0.000
15	A	64	GLY	0	0.117	0.064	18.920	0.009	0.009	0.000	0.000	0.000	0.000
16	A	65	SER	0	-0.043	-0.024	21.606	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	66	PHE	0	0.006	0.012	17.545	0.007	0.007	0.000	0.000	0.000	0.000
18	A	67	GLY	0	-0.048	-0.027	17.515	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	68	LYS	1	0.905	0.938	13.877	0.156	0.156	0.000	0.000	0.000	0.000
20	A	69	VAL	0	0.028	0.026	12.431	0.004	0.004	0.000	0.000	0.000	0.000
21	A	70	LYS	1	0.942	0.961	5.540	0.867	0.867	0.000	0.000	0.000	0.000
22	A	71	LEU	0	0.021	0.029	9.409	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	72	ALA	0	-0.004	-0.014	7.103	-0.207	-0.207	0.000	0.000	0.000	0.000
24	A	73	TYR	0	0.015	0.008	7.890	0.239	0.239	0.000	0.000	0.000	0.000
25	A	74	HIS	0	0.045	0.014	9.047	-0.168	-0.168	0.000	0.000	0.000	0.000
26	A	75	THR	0	-0.005	-0.012	8.105	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	76	THR	0	-0.059	-0.022	10.522	0.071	0.071	0.000	0.000	0.000	0.000
28	A	77	THR	0	0.012	-0.014	14.254	0.003	0.003	0.000	0.000	0.000	0.000
29	A	78	GLY	0	0.032	0.030	12.835	0.023	0.023	0.000	0.000	0.000	0.000
30	A	79	GLN	0	-0.052	-0.018	13.912	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	80	LYS	1	0.845	0.922	12.702	0.267	0.267	0.000	0.000	0.000	0.000
32	A	81	VAL	0	-0.006	0.005	10.772	0.065	0.065	0.000	0.000	0.000	0.000
33	A	82	ALA	0	0.050	0.026	11.588	-0.087	-0.087	0.000	0.000	0.000	0.000
34	A	83	LEU	0	-0.023	-0.011	7.016	0.032	0.032	0.000	0.000	0.000	0.000
35	A	84	LYS	1	0.939	0.974	10.997	0.171	0.171	0.000	0.000	0.000	0.000
36	A	85	ILE	0	-0.004	-0.005	7.140	0.012	0.012	0.000	0.000	0.000	0.000
37	A	86	ILE	0	-0.049	-0.020	11.562	0.009	0.009	0.000	0.000	0.000	0.000
38	A	87	ASN	0	0.050	0.030	12.434	0.037	0.037	0.000	0.000	0.000	0.000
39	A	100	ILE	0	0.043	0.007	19.284	0.002	0.002	0.000	0.000	0.000	0.000
40	A	101	GLU	-1	-0.904	-0.950	22.662	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	102	ARG	1	0.976	0.969	24.058	0.028	0.028	0.000	0.000	0.000	0.000
42	A	103	GLU	-1	-0.878	-0.958	23.771	-0.067	-0.067	0.000	0.000	0.000	0.000
43	A	104	ILE	0	0.020	0.015	19.399	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	105	SER	0	-0.052	-0.025	23.001	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	106	TYR	0	0.033	0.028	26.291	0.000	0.000	0.000	0.000	0.000	0.000
46	A	107	LEU	0	0.048	0.033	20.624	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	108	ARG	1	0.909	0.952	20.959	0.059	0.059	0.000	0.000	0.000	0.000
48	A	109	LEU	0	-0.062	-0.027	25.327	0.000	0.000	0.000	0.000	0.000	0.000
49	A	110	LEU	0	-0.017	0.012	26.302	0.003	0.003	0.000	0.000	0.000	0.000
50	A	111	ARG	1	0.895	0.941	26.388	0.064	0.064	0.000	0.000	0.000	0.000
51	A	112	HIS	0	0.049	0.025	28.188	0.001	0.001	0.000	0.000	0.000	0.000
52	A	113	PRO	0	0.010	0.000	27.712	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	114	HIS	0	-0.001	0.024	27.281	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	115	ILE	0	-0.021	0.013	26.114	0.003	0.003	0.000	0.000	0.000	0.000
55	A	116	ILE	0	-0.025	0.003	20.063	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	117	LYS	1	0.974	0.990	21.644	0.136	0.136	0.000	0.000	0.000	0.000
57	A	118	LEU	0	-0.025	-0.025	17.961	-0.019	-0.019	0.000	0.000	0.000	0.000
58	A	119	TYR	0	-0.073	-0.044	16.141	0.016	0.016	0.000	0.000	0.000	0.000
59	A	120	ASP	-1	-0.847	-0.925	15.752	-0.087	-0.087	0.000	0.000	0.000	0.000
60	A	121	VAL	0	-0.122	-0.063	15.813	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	122	ILE	0	0.048	0.028	11.050	0.025	0.025	0.000	0.000	0.000	0.000
62	A	123	LYS	1	0.943	0.965	13.674	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	124	SER	0	-0.021	-0.013	10.495	0.056	0.056	0.000	0.000	0.000	0.000
64	A	125	LYS	1	0.871	0.931	12.417	-0.236	-0.236	0.000	0.000	0.000	0.000
65	A	126	ASP	-1	-0.814	-0.902	12.458	0.300	0.300	0.000	0.000	0.000	0.000
66	A	127	GLU	-1	-0.946	-0.970	8.492	0.059	0.059	0.000	0.000	0.000	0.000
67	A	128	ILE	0	-0.078	-0.036	13.192	0.015	0.015	0.000	0.000	0.000	0.000
68	A	129	ILE	0	0.000	-0.005	8.368	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	130	MET	0	-0.040	-0.002	12.272	0.022	0.022	0.000	0.000	0.000	0.000
70	A	131	VAL	0	0.004	0.014	12.154	-0.058	-0.058	0.000	0.000	0.000	0.000
71	A	132	ILE	0	0.010	-0.001	14.292	0.047	0.047	0.000	0.000	0.000	0.000
72	A	133	GLU	-1	-0.806	-0.899	15.611	-0.207	-0.207	0.000	0.000	0.000	0.000
73	A	134	TYR	0	-0.006	-0.001	14.452	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	135	ALA	0	-0.009	-0.017	16.626	0.023	0.023	0.000	0.000	0.000	0.000
75	A	136	GLY	0	-0.031	-0.009	17.687	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	137	ASN	0	-0.053	-0.024	18.325	0.009	0.009	0.000	0.000	0.000	0.000
77	A	138	GLU	-1	-0.839	-0.912	21.907	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	139	LEU	0	-0.002	-0.014	24.772	0.004	0.004	0.000	0.000	0.000	0.000
79	A	140	PHE	0	0.007	-0.024	28.168	0.006	0.006	0.000	0.000	0.000	0.000
80	A	141	ASP	-1	-0.823	-0.894	24.954	-0.119	-0.119	0.000	0.000	0.000	0.000
81	A	142	TYR	0	-0.050	-0.026	27.267	0.004	0.004	0.000	0.000	0.000	0.000
82	A	143	ILE	0	-0.026	-0.021	28.789	0.005	0.005	0.000	0.000	0.000	0.000
83	A	144	VAL	0	0.006	0.001	31.262	0.006	0.006	0.000	0.000	0.000	0.000
84	A	145	GLN	0	-0.085	-0.046	25.998	0.003	0.003	0.000	0.000	0.000	0.000
85	A	146	ARG	1	0.948	0.987	31.073	0.085	0.085	0.000	0.000	0.000	0.000
86	A	147	ASP	-1	-0.911	-0.939	33.728	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	148	LYS	1	0.885	0.921	36.954	0.049	0.049	0.000	0.000	0.000	0.000
88	A	149	MET	0	0.008	0.035	34.763	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	150	SER	0	-0.011	-0.006	38.269	0.004	0.004	0.000	0.000	0.000	0.000
90	A	151	GLU	-1	-0.778	-0.888	39.706	-0.048	-0.048	0.000	0.000	0.000	0.000
91	A	152	GLN	0	0.012	-0.012	40.345	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	153	GLU	-1	-0.870	-0.922	35.593	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	154	ALA	0	0.051	0.017	35.893	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	155	ARG	1	0.890	0.961	37.100	0.050	0.050	0.000	0.000	0.000	0.000
95	A	156	ARG	1	0.910	0.974	29.992	0.095	0.095	0.000	0.000	0.000	0.000
96	A	157	PHE	0	0.000	-0.009	29.976	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	158	PHE	0	0.004	-0.019	33.885	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	159	GLN	0	-0.020	-0.033	36.648	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	160	GLN	0	0.017	0.005	30.676	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	161	ILE	0	-0.008	0.001	32.039	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	162	ILE	0	0.013	0.004	33.783	0.001	0.001	0.000	0.000	0.000	0.000
102	A	163	SER	0	-0.003	-0.009	34.827	0.001	0.001	0.000	0.000	0.000	0.000
103	A	164	ALA	0	-0.007	0.001	31.398	0.002	0.002	0.000	0.000	0.000	0.000
104	A	165	VAL	0	0.022	-0.004	33.267	0.002	0.002	0.000	0.000	0.000	0.000
105	A	166	GLU	-1	-0.798	-0.902	35.792	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	167	TYR	0	0.002	-0.003	31.500	0.002	0.002	0.000	0.000	0.000	0.000
107	A	168	CYS	0	-0.045	-0.033	32.896	0.001	0.001	0.000	0.000	0.000	0.000
108	A	169	HIS	0	-0.066	-0.038	35.245	0.004	0.004	0.000	0.000	0.000	0.000
109	A	170	ARG	1	0.848	0.927	37.324	0.052	0.052	0.000	0.000	0.000	0.000
110	A	171	HIS	0	-0.077	-0.025	35.442	0.004	0.004	0.000	0.000	0.000	0.000
111	A	172	LYS	1	0.931	0.960	37.213	0.035	0.035	0.000	0.000	0.000	0.000
112	A	173	ILE	0	0.006	0.005	31.744	0.001	0.001	0.000	0.000	0.000	0.000
113	A	174	VAL	0	-0.049	-0.034	32.258	0.001	0.001	0.000	0.000	0.000	0.000
114	A	175	HIS	1	0.868	0.922	33.489	0.046	0.046	0.000	0.000	0.000	0.000
115	A	176	ARG	1	0.868	0.937	28.138	0.071	0.071	0.000	0.000	0.000	0.000
116	A	177	ASP	-1	-0.897	-0.946	33.123	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	178	LEU	0	-0.006	-0.010	31.678	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	179	LYS	1	0.894	0.958	29.301	0.076	0.076	0.000	0.000	0.000	0.000
119	A	180	PRO	0	0.035	0.008	29.828	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	181	GLU	-1	-0.827	-0.920	25.975	-0.092	-0.092	0.000	0.000	0.000	0.000
121	A	182	ASN	0	-0.063	-0.031	25.071	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	183	LEU	0	-0.025	0.005	26.184	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	184	LEU	0	0.025	0.016	20.596	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	185	LEU	0	-0.017	-0.008	23.410	0.011	0.011	0.000	0.000	0.000	0.000
125	A	186	ASP	-1	-0.820	-0.922	21.142	-0.176	-0.176	0.000	0.000	0.000	0.000
126	A	187	GLU	-1	-0.850	-0.942	18.136	-0.257	-0.257	0.000	0.000	0.000	0.000
127	A	188	HIS	0	-0.055	-0.005	22.388	0.012	0.012	0.000	0.000	0.000	0.000
128	A	189	LEU	0	-0.007	-0.002	25.286	0.013	0.013	0.000	0.000	0.000	0.000
129	A	190	ASN	0	-0.007	-0.002	26.028	0.020	0.020	0.000	0.000	0.000	0.000
130	A	191	VAL	0	0.020	0.010	25.856	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	192	LYS	1	0.776	0.876	22.709	0.146	0.146	0.000	0.000	0.000	0.000
132	A	193	ILE	0	0.012	-0.001	25.010	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	194	ALA	0	-0.017	-0.004	22.681	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	195	ASP	-1	-0.879	-0.937	24.298	-0.071	-0.071	0.000	0.000	0.000	0.000
135	A	196	PHE	0	0.030	-0.008	20.519	0.000	0.000	0.000	0.000	0.000	0.000
136	A	197	GLY	0	-0.029	-0.019	24.646	0.000	0.000	0.000	0.000	0.000	0.000
137	A	198	LEU	0	-0.021	0.008	21.994	0.008	0.008	0.000	0.000	0.000	0.000
138	A	206	ASN	0	-0.052	-0.046	21.210	0.006	0.006	0.000	0.000	0.000	0.000
139	A	207	PHE	0	0.093	0.037	24.296	0.000	0.000	0.000	0.000	0.000	0.000
140	A	208	LEU	0	-0.011	0.004	27.028	0.005	0.005	0.000	0.000	0.000	0.000
141	A	209	LYS	1	0.923	0.969	25.239	0.086	0.086	0.000	0.000	0.000	0.000
142	A	210	THR	0	0.058	0.016	30.284	0.004	0.004	0.000	0.000	0.000	0.000
143	A	211	SER	0	0.001	0.007	30.607	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	212	CYS	0	-0.023	0.000	32.606	0.001	0.001	0.000	0.000	0.000	0.000
145	A	213	GLY	0	0.021	0.010	33.372	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	214	SER	0	0.038	0.015	34.348	0.003	0.003	0.000	0.000	0.000	0.000
147	A	215	PRO	0	0.044	0.010	35.853	0.001	0.001	0.000	0.000	0.000	0.000
148	A	216	ASN	0	-0.014	-0.011	38.228	0.000	0.000	0.000	0.000	0.000	0.000
149	A	217	TYR	0	-0.009	-0.015	35.519	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	218	ALA	0	-0.003	0.018	38.988	0.000	0.000	0.000	0.000	0.000	0.000
151	A	219	ALA	0	0.047	0.020	41.061	0.001	0.001	0.000	0.000	0.000	0.000
152	A	220	PRO	0	0.020	0.013	44.090	0.001	0.001	0.000	0.000	0.000	0.000
153	A	221	GLU	-1	-0.764	-0.859	45.848	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	222	VAL	0	-0.020	-0.002	41.343	0.001	0.001	0.000	0.000	0.000	0.000
155	A	223	ILE	0	-0.023	-0.005	43.769	0.001	0.001	0.000	0.000	0.000	0.000
156	A	224	SER	0	-0.013	0.003	45.753	0.002	0.002	0.000	0.000	0.000	0.000
157	A	225	GLY	0	-0.012	0.025	47.310	0.001	0.001	0.000	0.000	0.000	0.000
158	A	226	LYS	1	0.887	0.907	48.135	0.025	0.025	0.000	0.000	0.000	0.000
159	A	227	LEU	0	-0.086	-0.030	49.827	0.001	0.001	0.000	0.000	0.000	0.000
160	A	228	TYR	0	0.050	0.032	44.611	0.000	0.000	0.000	0.000	0.000	0.000
161	A	229	ALA	0	0.011	-0.005	43.669	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	230	GLY	0	0.026	-0.005	43.825	0.001	0.001	0.000	0.000	0.000	0.000
163	A	231	PRO	0	0.013	0.005	41.327	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	232	GLU	-1	-0.778	-0.905	42.209	-0.040	-0.040	0.000	0.000	0.000	0.000
165	A	233	VAL	0	-0.023	0.001	39.805	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	234	ASP	-1	-0.775	-0.870	37.666	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	235	VAL	0	-0.007	0.010	39.481	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	236	TRP	0	0.025	0.015	41.820	0.000	0.000	0.000	0.000	0.000	0.000
169	A	237	SER	0	-0.005	-0.008	37.046	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	238	CYS	0	-0.046	-0.024	37.549	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	239	GLY	0	0.067	0.035	38.736	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	240	VAL	0	-0.025	-0.008	38.800	0.000	0.000	0.000	0.000	0.000	0.000
173	A	241	ILE	0	-0.003	-0.005	34.501	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	242	LEU	0	-0.022	-0.005	37.250	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	243	TYR	0	-0.014	-0.030	39.571	0.001	0.001	0.000	0.000	0.000	0.000
176	A	244	VAL	0	-0.008	-0.001	35.588	0.001	0.001	0.000	0.000	0.000	0.000
177	A	245	MET	0	-0.069	-0.030	34.891	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	246	LEU	0	-0.018	0.001	37.394	0.000	0.000	0.000	0.000	0.000	0.000
179	A	247	CYS	0	-0.114	-0.068	40.911	0.002	0.002	0.000	0.000	0.000	0.000
180	A	248	ARG	1	0.859	0.953	35.548	0.070	0.070	0.000	0.000	0.000	0.000
181	A	249	ARG	1	0.940	0.974	39.122	0.044	0.044	0.000	0.000	0.000	0.000
182	A	250	LEU	0	0.056	0.017	37.504	0.000	0.000	0.000	0.000	0.000	0.000
183	A	251	PRO	0	-0.057	-0.004	40.967	0.002	0.002	0.000	0.000	0.000	0.000
184	A	252	PHE	0	0.003	-0.020	43.303	0.003	0.003	0.000	0.000	0.000	0.000
185	A	253	ASP	-1	-0.875	-0.956	42.658	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	254	ASP	-1	-0.920	-0.947	43.254	-0.036	-0.036	0.000	0.000	0.000	0.000
187	A	255	GLU	-1	-0.888	-0.939	41.804	-0.042	-0.042	0.000	0.000	0.000	0.000
188	A	256	SER	0	-0.017	0.002	43.575	0.000	0.000	0.000	0.000	0.000	0.000
189	A	257	ILE	0	0.082	0.022	41.020	0.000	0.000	0.000	0.000	0.000	0.000
190	A	258	PRO	0	-0.017	-0.008	45.026	0.000	0.000	0.000	0.000	0.000	0.000
191	A	259	VAL	0	-0.030	-0.015	48.401	0.001	0.001	0.000	0.000	0.000	0.000
192	A	260	LEU	0	0.039	0.031	41.952	0.000	0.000	0.000	0.000	0.000	0.000
193	A	261	PHE	0	0.023	-0.010	42.310	0.000	0.000	0.000	0.000	0.000	0.000
194	A	262	LYS	1	0.923	0.983	47.487	0.025	0.025	0.000	0.000	0.000	0.000
195	A	263	ASN	0	-0.021	-0.025	48.628	0.002	0.002	0.000	0.000	0.000	0.000
196	A	264	ILE	0	-0.017	0.010	43.691	0.000	0.000	0.000	0.000	0.000	0.000
197	A	265	SER	0	-0.037	-0.036	47.945	0.000	0.000	0.000	0.000	0.000	0.000
198	A	266	ASN	0	-0.087	-0.052	50.645	0.001	0.001	0.000	0.000	0.000	0.000
199	A	267	GLY	0	0.029	0.026	50.200	0.001	0.001	0.000	0.000	0.000	0.000
200	A	268	VAL	0	-0.043	-0.013	51.173	0.000	0.000	0.000	0.000	0.000	0.000
201	A	269	TYR	0	0.058	0.019	47.855	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	270	THR	0	-0.016	-0.001	49.253	0.001	0.001	0.000	0.000	0.000	0.000
203	A	271	LEU	0	0.049	0.034	48.104	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	272	PRO	0	-0.074	-0.038	46.418	0.002	0.002	0.000	0.000	0.000	0.000
205	A	273	LYS	1	1.019	0.990	49.683	0.035	0.035	0.000	0.000	0.000	0.000
206	A	274	PHE	0	-0.014	-0.002	44.768	0.001	0.001	0.000	0.000	0.000	0.000
207	A	275	LEU	0	-0.021	0.002	45.169	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	276	SER	0	0.023	-0.004	47.519	0.002	0.002	0.000	0.000	0.000	0.000
209	A	277	PRO	0	0.020	-0.013	50.006	0.000	0.000	0.000	0.000	0.000	0.000
210	A	278	GLY	0	0.009	0.010	49.489	0.000	0.000	0.000	0.000	0.000	0.000
211	A	279	ALA	0	0.044	0.033	45.458	0.000	0.000	0.000	0.000	0.000	0.000
212	A	280	ALA	0	0.005	-0.006	46.992	0.000	0.000	0.000	0.000	0.000	0.000
213	A	281	GLY	0	-0.028	-0.020	49.317	0.001	0.001	0.000	0.000	0.000	0.000
214	A	282	LEU	0	0.005	0.005	43.894	0.001	0.001	0.000	0.000	0.000	0.000
215	A	283	ILE	0	0.041	0.012	43.989	0.000	0.000	0.000	0.000	0.000	0.000
216	A	284	LYS	1	0.935	0.974	46.507	0.032	0.032	0.000	0.000	0.000	0.000
217	A	285	ARG	1	0.925	0.961	49.454	0.036	0.036	0.000	0.000	0.000	0.000
218	A	286	MET	0	0.003	0.020	43.202	0.000	0.000	0.000	0.000	0.000	0.000
219	A	287	LEU	0	-0.063	-0.017	43.701	0.000	0.000	0.000	0.000	0.000	0.000
220	A	288	ILE	0	-0.028	0.006	47.481	0.002	0.002	0.000	0.000	0.000	0.000
221	A	289	VAL	0	0.047	0.009	49.412	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	290	ASN	0	-0.027	-0.016	50.621	0.000	0.000	0.000	0.000	0.000	0.000
223	A	291	PRO	0	0.063	0.024	48.199	0.000	0.000	0.000	0.000	0.000	0.000
224	A	292	LEU	0	-0.024	-0.020	49.844	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	293	ASN	0	-0.040	-0.019	52.479	0.001	0.001	0.000	0.000	0.000	0.000
226	A	294	ARG	1	0.643	0.808	45.406	0.036	0.036	0.000	0.000	0.000	0.000
227	A	295	ILE	0	-0.013	0.006	46.408	0.000	0.000	0.000	0.000	0.000	0.000
228	A	296	SER	0	0.087	0.047	46.362	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	297	ILE	0	0.041	-0.006	39.901	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	298	HIS	1	0.858	0.920	43.392	0.037	0.037	0.000	0.000	0.000	0.000
231	A	299	GLU	-1	-0.892	-0.951	45.239	-0.033	-0.033	0.000	0.000	0.000	0.000
232	A	300	ILE	0	0.004	0.005	42.298	0.000	0.000	0.000	0.000	0.000	0.000
233	A	301	MET	0	-0.051	-0.020	39.089	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	302	GLN	0	-0.015	-0.018	44.053	0.000	0.000	0.000	0.000	0.000	0.000
235	A	303	ASP	-1	-0.857	-0.934	46.565	-0.039	-0.039	0.000	0.000	0.000	0.000
236	A	304	ASP	-1	-0.895	-0.949	47.310	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	305	TRP	0	-0.059	-0.038	41.686	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	306	PHE	0	-0.014	-0.013	39.505	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	307	LYS	1	0.966	0.983	42.857	0.036	0.036	0.000	0.000	0.000	0.000
240	A	308	VAL	0	-0.041	0.000	44.255	0.000	0.000	0.000	0.000	0.000	0.000
241	A	309	ASP	-1	-0.935	-0.967	41.176	-0.054	-0.054	0.000	0.000	0.000	0.000
242	A	310	LEU	0	-0.024	0.001	39.178	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	311	PRO	0	-0.028	-0.018	36.026	0.002	0.002	0.000	0.000	0.000	0.000
244	A	312	GLU	-1	-0.861	-0.934	38.714	-0.050	-0.050	0.000	0.000	0.000	0.000
245	A	313	TYR	0	-0.106	-0.089	31.690	0.002	0.002	0.000	0.000	0.000	0.000
246	A	314	LEU	0	-0.020	-0.007	33.554	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	315	LEU	0	0.002	0.033	36.794	0.001	0.001	0.000	0.000	0.000	0.000
248	A	316	PRO	0	0.019	0.017	39.193	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	317	PRO	0	-0.032	-0.041	39.843	0.001	0.001	0.000	0.000	0.000	0.000
250	A	318	ASP	-1	-0.861	-0.936	42.334	-0.037	-0.037	0.000	0.000	0.000	0.000
251	A	319	LEU	0	-0.036	-0.010	44.082	0.001	0.001	0.000	0.000	0.000	0.000
252	A	320	LYS	1	0.897	0.983	37.210	0.055	0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:50:ALA)